data_53203 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53203 _Entry.Title ; BlaC I105R ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-05-26 _Entry.Accession_date 2025-05-26 _Entry.Last_release_date 2025-05-27 _Entry.Original_release_date 2025-05-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignment of backbone amides of BlaC I105R' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Marko Radojkovic . . . 0000-0003-4954-9021 53203 2 Saar Koene . F. . . 53203 3 Sivanandam Natarajan . V. . . 53203 4 Marcellus Ubbink . . . 0000-0002-2615-6914 53203 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53203 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 247 53203 '1H chemical shifts' 247 53203 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-06-11 . original BMRB . 53203 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9QI5 'Crystal structure' 53203 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53203 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40484381 _Citation.DOI 10.1016/j.jbc.2025.110347 _Citation.Full_citation . _Citation.Title ; A glycine at position 105 leads to clavulanic acid and avibactam resistance in class A beta-lactamases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2025 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marko Radojkovic . . . . 53203 1 2 Aleksandra Chikunova . . . . 53203 1 3 Saar Koene . F. . . 53203 1 4 Monika Timmer . . . . 53203 1 5 Sivanandam Natarajan . V. . . 53203 1 6 Aimee Boyle . L. . . 53203 1 7 Marcellus Ubbink . . . . 53203 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'inhibitor resistance, clavulanic acid, beta-lactamases, enzyme evolution' 53203 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53203 _Assembly.ID 1 _Assembly.Name 'BlaC I105R monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 28488 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'BlaC I105R' 1 $entity_1 . . yes native no no . . . 53203 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53203 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGGDLADRFAELERRYDARL GVYVPATGTTAAIEYRADER FAFCSTFKAPLVAAVLHQNP LTHLDKLITYTSDDIRSRSP VAQQHVQTGMTIGQLCDAAI RYSDGTAANLLLADLGGPGG GTAAFTGYLRSLGDTVSRLD AEEPELNRDPPGDERDTTTP HAIALVLQQLVLGNALPPDK RALLTDWMARNTTGAKRIRA GFPADWKVIDKTGTGDYGRA NDIAVVWSPTGVPYVVAVMS DRAGGGYDAEPREALLAEAA TCVAGVLA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 268 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation Ile105Arg _Entity.EC_number 3.5.2.6. _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Hydrolase 53203 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 SER . 53203 1 2 0 GLY . 53203 1 3 1 GLY . 53203 1 4 2 ASP . 53203 1 5 3 LEU . 53203 1 6 4 ALA . 53203 1 7 5 ASP . 53203 1 8 6 ARG . 53203 1 9 7 PHE . 53203 1 10 8 ALA . 53203 1 11 9 GLU . 53203 1 12 10 LEU . 53203 1 13 11 GLU . 53203 1 14 12 ARG . 53203 1 15 13 ARG . 53203 1 16 14 TYR . 53203 1 17 15 ASP . 53203 1 18 16 ALA . 53203 1 19 17 ARG . 53203 1 20 18 LEU . 53203 1 21 19 GLY . 53203 1 22 20 VAL . 53203 1 23 21 TYR . 53203 1 24 22 VAL . 53203 1 25 23 PRO . 53203 1 26 24 ALA . 53203 1 27 25 THR . 53203 1 28 26 GLY . 53203 1 29 27 THR . 53203 1 30 28 THR . 53203 1 31 29 ALA . 53203 1 32 30 ALA . 53203 1 33 31 ILE . 53203 1 34 32 GLU . 53203 1 35 33 TYR . 53203 1 36 34 ARG . 53203 1 37 35 ALA . 53203 1 38 36 ASP . 53203 1 39 37 GLU . 53203 1 40 38 ARG . 53203 1 41 39 PHE . 53203 1 42 40 ALA . 53203 1 43 41 PHE . 53203 1 44 42 CYS . 53203 1 45 43 SER . 53203 1 46 44 THR . 53203 1 47 45 PHE . 53203 1 48 46 LYS . 53203 1 49 47 ALA . 53203 1 50 48 PRO . 53203 1 51 49 LEU . 53203 1 52 50 VAL . 53203 1 53 51 ALA . 53203 1 54 52 ALA . 53203 1 55 53 VAL . 53203 1 56 54 LEU . 53203 1 57 55 HIS . 53203 1 58 56 GLN . 53203 1 59 57 ASN . 53203 1 60 58 PRO . 53203 1 61 59 LEU . 53203 1 62 60 THR . 53203 1 63 61 HIS . 53203 1 64 62 LEU . 53203 1 65 63 ASP . 53203 1 66 64 LYS . 53203 1 67 65 LEU . 53203 1 68 66 ILE . 53203 1 69 67 THR . 53203 1 70 68 TYR . 53203 1 71 69 THR . 53203 1 72 70 SER . 53203 1 73 71 ASP . 53203 1 74 72 ASP . 53203 1 75 73 ILE . 53203 1 76 74 ARG . 53203 1 77 75 SER . 53203 1 78 76 ARG . 53203 1 79 77 SER . 53203 1 80 78 PRO . 53203 1 81 79 VAL . 53203 1 82 80 ALA . 53203 1 83 81 GLN . 53203 1 84 82 GLN . 53203 1 85 83 HIS . 53203 1 86 84 VAL . 53203 1 87 85 GLN . 53203 1 88 86 THR . 53203 1 89 87 GLY . 53203 1 90 88 MET . 53203 1 91 89 THR . 53203 1 92 90 ILE . 53203 1 93 91 GLY . 53203 1 94 92 GLN . 53203 1 95 93 LEU . 53203 1 96 94 CYS . 53203 1 97 95 ASP . 53203 1 98 96 ALA . 53203 1 99 97 ALA . 53203 1 100 98 ILE . 53203 1 101 99 ARG . 53203 1 102 100 TYR . 53203 1 103 101 SER . 53203 1 104 102 ASP . 53203 1 105 103 GLY . 53203 1 106 104 THR . 53203 1 107 105 ALA . 53203 1 108 106 ALA . 53203 1 109 107 ASN . 53203 1 110 108 LEU . 53203 1 111 109 LEU . 53203 1 112 110 LEU . 53203 1 113 111 ALA . 53203 1 114 112 ASP . 53203 1 115 113 LEU . 53203 1 116 114 GLY . 53203 1 117 115 GLY . 53203 1 118 116 PRO . 53203 1 119 117 GLY . 53203 1 120 118 GLY . 53203 1 121 119 GLY . 53203 1 122 120 THR . 53203 1 123 121 ALA . 53203 1 124 122 ALA . 53203 1 125 123 PHE . 53203 1 126 124 THR . 53203 1 127 125 GLY . 53203 1 128 126 TYR . 53203 1 129 127 LEU . 53203 1 130 128 ARG . 53203 1 131 129 SER . 53203 1 132 130 LEU . 53203 1 133 131 GLY . 53203 1 134 132 ASP . 53203 1 135 133 THR . 53203 1 136 134 VAL . 53203 1 137 135 SER . 53203 1 138 136 ARG . 53203 1 139 137 LEU . 53203 1 140 138 ASP . 53203 1 141 139 ALA . 53203 1 142 140 GLU . 53203 1 143 141 GLU . 53203 1 144 142 PRO . 53203 1 145 143 GLU . 53203 1 146 144 LEU . 53203 1 147 145 ASN . 53203 1 148 146 ARG . 53203 1 149 147 ASP . 53203 1 150 148 PRO . 53203 1 151 149 PRO . 53203 1 152 150 GLY . 53203 1 153 151 ASP . 53203 1 154 152 GLU . 53203 1 155 153 ARG . 53203 1 156 154 ASP . 53203 1 157 155 THR . 53203 1 158 156 THR . 53203 1 159 157 THR . 53203 1 160 158 PRO . 53203 1 161 159 HIS . 53203 1 162 160 ALA . 53203 1 163 161 ILE . 53203 1 164 162 ALA . 53203 1 165 163 LEU . 53203 1 166 164 VAL . 53203 1 167 165 LEU . 53203 1 168 166 GLN . 53203 1 169 167 GLN . 53203 1 170 168 LEU . 53203 1 171 169 VAL . 53203 1 172 170 LEU . 53203 1 173 171 GLY . 53203 1 174 172 ASN . 53203 1 175 173 ALA . 53203 1 176 174 LEU . 53203 1 177 175 PRO . 53203 1 178 176 PRO . 53203 1 179 177 ASP . 53203 1 180 178 LYS . 53203 1 181 179 ARG . 53203 1 182 180 ALA . 53203 1 183 181 LEU . 53203 1 184 182 LEU . 53203 1 185 183 THR . 53203 1 186 184 ASP . 53203 1 187 185 TRP . 53203 1 188 186 MET . 53203 1 189 187 ALA . 53203 1 190 188 ARG . 53203 1 191 189 ASN . 53203 1 192 190 THR . 53203 1 193 191 THR . 53203 1 194 192 GLY . 53203 1 195 193 ALA . 53203 1 196 194 LYS . 53203 1 197 195 ARG . 53203 1 198 196 ILE . 53203 1 199 197 ARG . 53203 1 200 198 ALA . 53203 1 201 199 GLY . 53203 1 202 200 PHE . 53203 1 203 201 PRO . 53203 1 204 202 ALA . 53203 1 205 203 ASP . 53203 1 206 204 TRP . 53203 1 207 205 LYS . 53203 1 208 206 VAL . 53203 1 209 207 ILE . 53203 1 210 208 ASP . 53203 1 211 209 LYS . 53203 1 212 210 THR . 53203 1 213 211 GLY . 53203 1 214 212 THR . 53203 1 215 213 GLY . 53203 1 216 214 ASP . 53203 1 217 215 TYR . 53203 1 218 216 GLY . 53203 1 219 217 ARG . 53203 1 220 218 ALA . 53203 1 221 219 ASN . 53203 1 222 220 ASP . 53203 1 223 221 ILE . 53203 1 224 222 ALA . 53203 1 225 223 VAL . 53203 1 226 224 VAL . 53203 1 227 225 TRP . 53203 1 228 226 SER . 53203 1 229 227 PRO . 53203 1 230 228 THR . 53203 1 231 229 GLY . 53203 1 232 230 VAL . 53203 1 233 231 PRO . 53203 1 234 232 TYR . 53203 1 235 233 VAL . 53203 1 236 234 VAL . 53203 1 237 235 ALA . 53203 1 238 236 VAL . 53203 1 239 237 MET . 53203 1 240 238 SER . 53203 1 241 239 ASP . 53203 1 242 240 ARG . 53203 1 243 241 ALA . 53203 1 244 242 GLY . 53203 1 245 243 GLY . 53203 1 246 244 GLY . 53203 1 247 245 TYR . 53203 1 248 246 ASP . 53203 1 249 247 ALA . 53203 1 250 248 GLU . 53203 1 251 249 PRO . 53203 1 252 250 ARG . 53203 1 253 251 GLU . 53203 1 254 252 ALA . 53203 1 255 253 LEU . 53203 1 256 254 LEU . 53203 1 257 255 ALA . 53203 1 258 256 GLU . 53203 1 259 257 ALA . 53203 1 260 258 ALA . 53203 1 261 259 THR . 53203 1 262 260 CYS . 53203 1 263 261 VAL . 53203 1 264 262 ALA . 53203 1 265 263 GLY . 53203 1 266 264 VAL . 53203 1 267 265 LEU . 53203 1 268 266 ALA . 53203 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 53203 1 . GLY 2 2 53203 1 . GLY 3 3 53203 1 . ASP 4 4 53203 1 . LEU 5 5 53203 1 . ALA 6 6 53203 1 . ASP 7 7 53203 1 . ARG 8 8 53203 1 . PHE 9 9 53203 1 . ALA 10 10 53203 1 . GLU 11 11 53203 1 . LEU 12 12 53203 1 . GLU 13 13 53203 1 . ARG 14 14 53203 1 . ARG 15 15 53203 1 . TYR 16 16 53203 1 . ASP 17 17 53203 1 . ALA 18 18 53203 1 . ARG 19 19 53203 1 . LEU 20 20 53203 1 . GLY 21 21 53203 1 . VAL 22 22 53203 1 . TYR 23 23 53203 1 . VAL 24 24 53203 1 . PRO 25 25 53203 1 . ALA 26 26 53203 1 . THR 27 27 53203 1 . GLY 28 28 53203 1 . THR 29 29 53203 1 . THR 30 30 53203 1 . ALA 31 31 53203 1 . ALA 32 32 53203 1 . ILE 33 33 53203 1 . GLU 34 34 53203 1 . TYR 35 35 53203 1 . ARG 36 36 53203 1 . ALA 37 37 53203 1 . ASP 38 38 53203 1 . GLU 39 39 53203 1 . ARG 40 40 53203 1 . PHE 41 41 53203 1 . ALA 42 42 53203 1 . PHE 43 43 53203 1 . CYS 44 44 53203 1 . SER 45 45 53203 1 . THR 46 46 53203 1 . PHE 47 47 53203 1 . LYS 48 48 53203 1 . ALA 49 49 53203 1 . PRO 50 50 53203 1 . LEU 51 51 53203 1 . VAL 52 52 53203 1 . ALA 53 53 53203 1 . ALA 54 54 53203 1 . VAL 55 55 53203 1 . LEU 56 56 53203 1 . HIS 57 57 53203 1 . GLN 58 58 53203 1 . ASN 59 59 53203 1 . PRO 60 60 53203 1 . LEU 61 61 53203 1 . THR 62 62 53203 1 . HIS 63 63 53203 1 . LEU 64 64 53203 1 . ASP 65 65 53203 1 . LYS 66 66 53203 1 . LEU 67 67 53203 1 . ILE 68 68 53203 1 . THR 69 69 53203 1 . TYR 70 70 53203 1 . THR 71 71 53203 1 . SER 72 72 53203 1 . ASP 73 73 53203 1 . ASP 74 74 53203 1 . ILE 75 75 53203 1 . ARG 76 76 53203 1 . SER 77 77 53203 1 . ARG 78 78 53203 1 . SER 79 79 53203 1 . PRO 80 80 53203 1 . VAL 81 81 53203 1 . ALA 82 82 53203 1 . GLN 83 83 53203 1 . GLN 84 84 53203 1 . HIS 85 85 53203 1 . VAL 86 86 53203 1 . GLN 87 87 53203 1 . THR 88 88 53203 1 . GLY 89 89 53203 1 . MET 90 90 53203 1 . THR 91 91 53203 1 . ILE 92 92 53203 1 . GLY 93 93 53203 1 . GLN 94 94 53203 1 . LEU 95 95 53203 1 . CYS 96 96 53203 1 . ASP 97 97 53203 1 . ALA 98 98 53203 1 . ALA 99 99 53203 1 . ILE 100 100 53203 1 . ARG 101 101 53203 1 . TYR 102 102 53203 1 . SER 103 103 53203 1 . ASP 104 104 53203 1 . GLY 105 105 53203 1 . THR 106 106 53203 1 . ALA 107 107 53203 1 . ALA 108 108 53203 1 . ASN 109 109 53203 1 . LEU 110 110 53203 1 . LEU 111 111 53203 1 . LEU 112 112 53203 1 . ALA 113 113 53203 1 . ASP 114 114 53203 1 . LEU 115 115 53203 1 . GLY 116 116 53203 1 . GLY 117 117 53203 1 . PRO 118 118 53203 1 . GLY 119 119 53203 1 . GLY 120 120 53203 1 . GLY 121 121 53203 1 . THR 122 122 53203 1 . ALA 123 123 53203 1 . ALA 124 124 53203 1 . PHE 125 125 53203 1 . THR 126 126 53203 1 . GLY 127 127 53203 1 . TYR 128 128 53203 1 . LEU 129 129 53203 1 . ARG 130 130 53203 1 . SER 131 131 53203 1 . LEU 132 132 53203 1 . GLY 133 133 53203 1 . ASP 134 134 53203 1 . THR 135 135 53203 1 . VAL 136 136 53203 1 . SER 137 137 53203 1 . ARG 138 138 53203 1 . LEU 139 139 53203 1 . ASP 140 140 53203 1 . ALA 141 141 53203 1 . GLU 142 142 53203 1 . GLU 143 143 53203 1 . PRO 144 144 53203 1 . GLU 145 145 53203 1 . LEU 146 146 53203 1 . ASN 147 147 53203 1 . ARG 148 148 53203 1 . ASP 149 149 53203 1 . PRO 150 150 53203 1 . PRO 151 151 53203 1 . GLY 152 152 53203 1 . ASP 153 153 53203 1 . GLU 154 154 53203 1 . ARG 155 155 53203 1 . ASP 156 156 53203 1 . THR 157 157 53203 1 . THR 158 158 53203 1 . THR 159 159 53203 1 . PRO 160 160 53203 1 . HIS 161 161 53203 1 . ALA 162 162 53203 1 . ILE 163 163 53203 1 . ALA 164 164 53203 1 . LEU 165 165 53203 1 . VAL 166 166 53203 1 . LEU 167 167 53203 1 . GLN 168 168 53203 1 . GLN 169 169 53203 1 . LEU 170 170 53203 1 . VAL 171 171 53203 1 . LEU 172 172 53203 1 . GLY 173 173 53203 1 . ASN 174 174 53203 1 . ALA 175 175 53203 1 . LEU 176 176 53203 1 . PRO 177 177 53203 1 . PRO 178 178 53203 1 . ASP 179 179 53203 1 . LYS 180 180 53203 1 . ARG 181 181 53203 1 . ALA 182 182 53203 1 . LEU 183 183 53203 1 . LEU 184 184 53203 1 . THR 185 185 53203 1 . ASP 186 186 53203 1 . TRP 187 187 53203 1 . MET 188 188 53203 1 . ALA 189 189 53203 1 . ARG 190 190 53203 1 . ASN 191 191 53203 1 . THR 192 192 53203 1 . THR 193 193 53203 1 . GLY 194 194 53203 1 . ALA 195 195 53203 1 . LYS 196 196 53203 1 . ARG 197 197 53203 1 . ILE 198 198 53203 1 . ARG 199 199 53203 1 . ALA 200 200 53203 1 . GLY 201 201 53203 1 . PHE 202 202 53203 1 . PRO 203 203 53203 1 . ALA 204 204 53203 1 . ASP 205 205 53203 1 . TRP 206 206 53203 1 . LYS 207 207 53203 1 . VAL 208 208 53203 1 . ILE 209 209 53203 1 . ASP 210 210 53203 1 . LYS 211 211 53203 1 . THR 212 212 53203 1 . GLY 213 213 53203 1 . THR 214 214 53203 1 . GLY 215 215 53203 1 . ASP 216 216 53203 1 . TYR 217 217 53203 1 . GLY 218 218 53203 1 . ARG 219 219 53203 1 . ALA 220 220 53203 1 . ASN 221 221 53203 1 . ASP 222 222 53203 1 . ILE 223 223 53203 1 . ALA 224 224 53203 1 . VAL 225 225 53203 1 . VAL 226 226 53203 1 . TRP 227 227 53203 1 . SER 228 228 53203 1 . PRO 229 229 53203 1 . THR 230 230 53203 1 . GLY 231 231 53203 1 . VAL 232 232 53203 1 . PRO 233 233 53203 1 . TYR 234 234 53203 1 . VAL 235 235 53203 1 . VAL 236 236 53203 1 . ALA 237 237 53203 1 . VAL 238 238 53203 1 . MET 239 239 53203 1 . SER 240 240 53203 1 . ASP 241 241 53203 1 . ARG 242 242 53203 1 . ALA 243 243 53203 1 . GLY 244 244 53203 1 . GLY 245 245 53203 1 . GLY 246 246 53203 1 . TYR 247 247 53203 1 . ASP 248 248 53203 1 . ALA 249 249 53203 1 . GLU 250 250 53203 1 . PRO 251 251 53203 1 . ARG 252 252 53203 1 . GLU 253 253 53203 1 . ALA 254 254 53203 1 . LEU 255 255 53203 1 . LEU 256 256 53203 1 . ALA 257 257 53203 1 . GLU 258 258 53203 1 . ALA 259 259 53203 1 . ALA 260 260 53203 1 . THR 261 261 53203 1 . CYS 262 262 53203 1 . VAL 263 263 53203 1 . ALA 264 264 53203 1 . GLY 265 265 53203 1 . VAL 266 266 53203 1 . LEU 267 267 53203 1 . ALA 268 268 53203 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53203 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . blaC . 53203 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53203 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) pLysS' . . plasmid . . pET28a . . . 53203 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53203 _Sample.ID 1 _Sample.Name '15N BlaC I105R' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BlaC I105R' '[U-100% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 53203 1 2 NaPi 'natural abundance' . . . . . . 100 . . mM . . . . 53203 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53203 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Room temp' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 53203 1 pressure 1 . atm 53203 1 temperature 298 . K 53203 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53203 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'collection, processing' . 53203 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53203 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment, peak picking' . 53203 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53203 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVIII HD 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53203 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53203 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53203 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'BlaC I105R assigned chemical shifts' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 4.660 external direct 1 . . . . . 53203 1 N 15 DSS nitrogen . . . . ppm 117.238 external direct 1 . . . . . 53203 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53203 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name I105R _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53203 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53203 1 2 $software_2 . . 53203 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 ASP H H 1 8.098 0.002 . 1 . . . . . 2 ASP H . 53203 1 2 . 1 . 1 4 4 ASP N N 15 120.385 0.054 . 1 . . . . . 2 ASP N . 53203 1 3 . 1 . 1 5 5 LEU H H 1 8.133 0.004 . 1 . . . . . 3 LEU H . 53203 1 4 . 1 . 1 5 5 LEU N N 15 121.721 0.052 . 1 . . . . . 3 LEU N . 53203 1 5 . 1 . 1 6 6 ALA H H 1 8.042 0 . 1 . . . . . 4 ALA H . 53203 1 6 . 1 . 1 6 6 ALA N N 15 120.391 0.005 . 1 . . . . . 4 ALA N . 53203 1 7 . 1 . 1 7 7 ASP H H 1 7.705 0.003 . 1 . . . . . 5 ASP H . 53203 1 8 . 1 . 1 7 7 ASP N N 15 116.358 0.12 . 1 . . . . . 5 ASP N . 53203 1 9 . 1 . 1 8 8 ARG H H 1 7.485 0.003 . 1 . . . . . 6 ARG H . 53203 1 10 . 1 . 1 8 8 ARG N N 15 120.738 0.118 . 1 . . . . . 6 ARG N . 53203 1 11 . 1 . 1 9 9 PHE H H 1 8.070 0.003 . 1 . . . . . 7 PHE H . 53203 1 12 . 1 . 1 9 9 PHE N N 15 120.374 0.073 . 1 . . . . . 7 PHE N . 53203 1 13 . 1 . 1 10 10 ALA H H 1 8.097 0 . 1 . . . . . 8 ALA H . 53203 1 14 . 1 . 1 10 10 ALA N N 15 121.974 0.153 . 1 . . . . . 8 ALA N . 53203 1 15 . 1 . 1 11 11 GLU H H 1 7.578 0.001 . 1 . . . . . 9 GLU H . 53203 1 16 . 1 . 1 11 11 GLU N N 15 119.324 0.085 . 1 . . . . . 9 GLU N . 53203 1 17 . 1 . 1 12 12 LEU H H 1 7.630 0.001 . 1 . . . . . 10 LEU H . 53203 1 18 . 1 . 1 12 12 LEU N N 15 119.585 0.093 . 1 . . . . . 10 LEU N . 53203 1 19 . 1 . 1 13 13 GLU H H 1 7.941 0.001 . 1 . . . . . 11 GLU H . 53203 1 20 . 1 . 1 13 13 GLU N N 15 117.887 0.044 . 1 . . . . . 11 GLU N . 53203 1 21 . 1 . 1 14 14 ARG H H 1 7.607 0.004 . 1 . . . . . 12 ARG H . 53203 1 22 . 1 . 1 14 14 ARG N N 15 117.516 0.046 . 1 . . . . . 12 ARG N . 53203 1 23 . 1 . 1 15 15 ARG H H 1 8.551 0 . 1 . . . . . 13 ARG H . 53203 1 24 . 1 . 1 15 15 ARG N N 15 120.807 0 . 1 . . . . . 13 ARG N . 53203 1 25 . 1 . 1 16 16 TYR H H 1 8.099 0.002 . 1 . . . . . 14 TYR H . 53203 1 26 . 1 . 1 16 16 TYR N N 15 112.954 0.141 . 1 . . . . . 14 TYR N . 53203 1 27 . 1 . 1 17 17 ASP H H 1 7.704 0.004 . 1 . . . . . 15 ASP H . 53203 1 28 . 1 . 1 17 17 ASP N N 15 122.842 0.239 . 1 . . . . . 15 ASP N . 53203 1 29 . 1 . 1 18 18 ALA H H 1 8.484 0.005 . 1 . . . . . 16 ALA H . 53203 1 30 . 1 . 1 18 18 ALA N N 15 121.372 0.075 . 1 . . . . . 16 ALA N . 53203 1 31 . 1 . 1 19 19 ARG H H 1 9.083 0.004 . 1 . . . . . 17 ARG H . 53203 1 32 . 1 . 1 19 19 ARG N N 15 122.052 0.017 . 1 . . . . . 17 ARG N . 53203 1 33 . 1 . 1 20 20 LEU H H 1 10.279 0.001 . 1 . . . . . 18 LEU H . 53203 1 34 . 1 . 1 20 20 LEU N N 15 131.174 0.027 . 1 . . . . . 18 LEU N . 53203 1 35 . 1 . 1 21 21 GLY H H 1 8.913 0.001 . 1 . . . . . 19 GLY H . 53203 1 36 . 1 . 1 21 21 GLY N N 15 111.050 0.001 . 1 . . . . . 19 GLY N . 53203 1 37 . 1 . 1 22 22 VAL H H 1 9.471 0.003 . 1 . . . . . 20 VAL H . 53203 1 38 . 1 . 1 22 22 VAL N N 15 123.001 0.056 . 1 . . . . . 20 VAL N . 53203 1 39 . 1 . 1 23 23 TYR H H 1 8.585 0.002 . 1 . . . . . 21 TYR H . 53203 1 40 . 1 . 1 23 23 TYR N N 15 124.237 0.025 . 1 . . . . . 21 TYR N . 53203 1 41 . 1 . 1 24 24 VAL H H 1 7.847 0.003 . 1 . . . . . 22 VAL H . 53203 1 42 . 1 . 1 24 24 VAL N N 15 128.143 0.066 . 1 . . . . . 22 VAL N . 53203 1 43 . 1 . 1 26 26 ALA H H 1 8.370 0.003 . 1 . . . . . 24 ALA H . 53203 1 44 . 1 . 1 26 26 ALA N N 15 123.263 0.039 . 1 . . . . . 24 ALA N . 53203 1 45 . 1 . 1 27 27 THR H H 1 8.448 0.003 . 1 . . . . . 25 THR H . 53203 1 46 . 1 . 1 27 27 THR N N 15 113.497 0.002 . 1 . . . . . 25 THR N . 53203 1 47 . 1 . 1 28 28 GLY H H 1 8.609 0 . 1 . . . . . 26 GLY H . 53203 1 48 . 1 . 1 28 28 GLY N N 15 107.920 0.051 . 1 . . . . . 26 GLY N . 53203 1 49 . 1 . 1 29 29 THR H H 1 7.831 0 . 1 . . . . . 27 THR H . 53203 1 50 . 1 . 1 29 29 THR N N 15 108.018 0.018 . 1 . . . . . 27 THR N . 53203 1 51 . 1 . 1 30 30 THR H H 1 7.381 0.003 . 1 . . . . . 28 THR H . 53203 1 52 . 1 . 1 30 30 THR N N 15 114.585 0.054 . 1 . . . . . 28 THR N . 53203 1 53 . 1 . 1 31 31 ALA H H 1 8.128 0.003 . 1 . . . . . 29 ALA H . 53203 1 54 . 1 . 1 31 31 ALA N N 15 126.033 0.059 . 1 . . . . . 29 ALA N . 53203 1 55 . 1 . 1 32 32 ALA H H 1 8.552 0.003 . 1 . . . . . 30 ALA H . 53203 1 56 . 1 . 1 32 32 ALA N N 15 122.509 0.113 . 1 . . . . . 30 ALA N . 53203 1 57 . 1 . 1 33 33 ILE H H 1 8.332 0.003 . 1 . . . . . 31 ILE H . 53203 1 58 . 1 . 1 33 33 ILE N N 15 123.454 0.057 . 1 . . . . . 31 ILE N . 53203 1 59 . 1 . 1 34 34 GLU H H 1 8.481 0.004 . 1 . . . . . 32 GLU H . 53203 1 60 . 1 . 1 34 34 GLU N N 15 122.271 0.07 . 1 . . . . . 32 GLU N . 53203 1 61 . 1 . 1 35 35 TYR H H 1 8.711 0.01 . 1 . . . . . 33 TYR H . 53203 1 62 . 1 . 1 35 35 TYR N N 15 124.245 0.083 . 1 . . . . . 33 TYR N . 53203 1 63 . 1 . 1 36 36 ARG H H 1 8.679 0 . 1 . . . . . 34 ARG H . 53203 1 64 . 1 . 1 36 36 ARG N N 15 124.260 0.076 . 1 . . . . . 34 ARG N . 53203 1 65 . 1 . 1 37 37 ALA H H 1 7.934 0.001 . 1 . . . . . 35 ALA H . 53203 1 66 . 1 . 1 37 37 ALA N N 15 114.868 0.045 . 1 . . . . . 35 ALA N . 53203 1 67 . 1 . 1 38 38 ASP H H 1 8.264 0.001 . 1 . . . . . 36 ASP H . 53203 1 68 . 1 . 1 38 38 ASP N N 15 111.561 0.011 . 1 . . . . . 36 ASP N . 53203 1 69 . 1 . 1 39 39 GLU H H 1 7.211 0 . 1 . . . . . 37 GLU H . 53203 1 70 . 1 . 1 39 39 GLU N N 15 120.361 0.203 . 1 . . . . . 37 GLU N . 53203 1 71 . 1 . 1 40 40 ARG H H 1 8.052 0.001 . 1 . . . . . 38 ARG H . 53203 1 72 . 1 . 1 40 40 ARG N N 15 115.539 0.018 . 1 . . . . . 38 ARG N . 53203 1 73 . 1 . 1 41 41 PHE H H 1 9.020 0.002 . 1 . . . . . 39 PHE H . 53203 1 74 . 1 . 1 41 41 PHE N N 15 121.894 0.221 . 1 . . . . . 39 PHE N . 53203 1 75 . 1 . 1 42 42 ALA H H 1 8.708 0.006 . 1 . . . . . 40 ALA H . 53203 1 76 . 1 . 1 42 42 ALA N N 15 125.220 0.01 . 1 . . . . . 40 ALA N . 53203 1 77 . 1 . 1 43 43 PHE H H 1 8.300 0.005 . 1 . . . . . 41 PHE H . 53203 1 78 . 1 . 1 43 43 PHE N N 15 120.495 0.078 . 1 . . . . . 41 PHE N . 53203 1 79 . 1 . 1 44 44 CYS H H 1 10.412 0.005 . 1 . . . . . 42 CYS H . 53203 1 80 . 1 . 1 44 44 CYS N N 15 117.643 0.078 . 1 . . . . . 42 CYS N . 53203 1 81 . 1 . 1 46 46 THR H H 1 7.577 0.002 . 1 . . . . . 44 THR H . 53203 1 82 . 1 . 1 46 46 THR N N 15 112.188 0.181 . 1 . . . . . 44 THR N . 53203 1 83 . 1 . 1 47 47 PHE H H 1 6.952 0 . 1 . . . . . 45 PHE H . 53203 1 84 . 1 . 1 47 47 PHE N N 15 115.632 0.205 . 1 . . . . . 45 PHE N . 53203 1 85 . 1 . 1 48 48 LYS H H 1 7.042 0.001 . 1 . . . . . 46 LYS H . 53203 1 86 . 1 . 1 48 48 LYS N N 15 119.115 0.019 . 1 . . . . . 46 LYS N . 53203 1 87 . 1 . 1 49 49 ALA H H 1 6.662 0.003 . 1 . . . . . 47 ALA H . 53203 1 88 . 1 . 1 49 49 ALA N N 15 114.454 0.098 . 1 . . . . . 47 ALA N . 53203 1 89 . 1 . 1 51 51 LEU H H 1 8.070 0.002 . 1 . . . . . 49 LEU H . 53203 1 90 . 1 . 1 51 51 LEU N N 15 120.119 0.012 . 1 . . . . . 49 LEU N . 53203 1 91 . 1 . 1 52 52 VAL H H 1 7.183 0.003 . 1 . . . . . 50 VAL H . 53203 1 92 . 1 . 1 52 52 VAL N N 15 118.530 0.221 . 1 . . . . . 50 VAL N . 53203 1 93 . 1 . 1 53 53 ALA H H 1 7.367 0.001 . 1 . . . . . 51 ALA H . 53203 1 94 . 1 . 1 53 53 ALA N N 15 119.760 0.089 . 1 . . . . . 51 ALA N . 53203 1 95 . 1 . 1 54 54 ALA H H 1 7.946 0 . 1 . . . . . 52 ALA H . 53203 1 96 . 1 . 1 54 54 ALA N N 15 121.154 0.041 . 1 . . . . . 52 ALA N . 53203 1 97 . 1 . 1 55 55 VAL H H 1 7.617 0.004 . 1 . . . . . 53 VAL H . 53203 1 98 . 1 . 1 55 55 VAL N N 15 118.594 0.026 . 1 . . . . . 53 VAL N . 53203 1 99 . 1 . 1 56 56 LEU H H 1 8.554 0.001 . 1 . . . . . 54 LEU H . 53203 1 100 . 1 . 1 56 56 LEU N N 15 118.891 0.005 . 1 . . . . . 54 LEU N . 53203 1 101 . 1 . 1 57 57 HIS H H 1 9.137 0.002 . 1 . . . . . 55 HIS H . 53203 1 102 . 1 . 1 57 57 HIS N N 15 117.608 0.04 . 1 . . . . . 55 HIS N . 53203 1 103 . 1 . 1 58 58 GLN H H 1 7.419 0 . 1 . . . . . 56 GLN H . 53203 1 104 . 1 . 1 58 58 GLN N N 15 112.967 0.009 . 1 . . . . . 56 GLN N . 53203 1 105 . 1 . 1 59 59 ASN H H 1 6.929 0.006 . 1 . . . . . 57 ASN H . 53203 1 106 . 1 . 1 59 59 ASN N N 15 115.052 0.085 . 1 . . . . . 57 ASN N . 53203 1 107 . 1 . 1 61 61 LEU H H 1 9.074 0 . 1 . . . . . 59 LEU H . 53203 1 108 . 1 . 1 61 61 LEU N N 15 122.509 0.003 . 1 . . . . . 59 LEU N . 53203 1 109 . 1 . 1 62 62 THR H H 1 7.452 0.004 . 1 . . . . . 60 THR H . 53203 1 110 . 1 . 1 62 62 THR N N 15 109.366 0.157 . 1 . . . . . 60 THR N . 53203 1 111 . 1 . 1 63 63 HIS H H 1 7.975 0 . 1 . . . . . 61 HIS H . 53203 1 112 . 1 . 1 63 63 HIS N N 15 122.495 0.029 . 1 . . . . . 61 HIS N . 53203 1 113 . 1 . 1 64 64 LEU H H 1 7.481 0 . 1 . . . . . 62 LEU H . 53203 1 114 . 1 . 1 64 64 LEU N N 15 113.205 0.01 . 1 . . . . . 62 LEU N . 53203 1 115 . 1 . 1 65 65 ASP H H 1 7.010 0.005 . 1 . . . . . 63 ASP H . 53203 1 116 . 1 . 1 65 65 ASP N N 15 114.799 0.072 . 1 . . . . . 63 ASP N . 53203 1 117 . 1 . 1 66 66 LYS H H 1 7.250 0.001 . 1 . . . . . 64 LYS H . 53203 1 118 . 1 . 1 66 66 LYS N N 15 122.627 0.005 . 1 . . . . . 64 LYS N . 53203 1 119 . 1 . 1 67 67 LEU H H 1 8.264 0.004 . 1 . . . . . 65 LEU H . 53203 1 120 . 1 . 1 67 67 LEU N N 15 128.823 0.049 . 1 . . . . . 65 LEU N . 53203 1 121 . 1 . 1 68 68 ILE H H 1 8.908 0.002 . 1 . . . . . 66 ILE H . 53203 1 122 . 1 . 1 68 68 ILE N N 15 131.126 0.081 . 1 . . . . . 66 ILE N . 53203 1 123 . 1 . 1 69 69 THR H H 1 7.933 0.001 . 1 . . . . . 67 THR H . 53203 1 124 . 1 . 1 69 69 THR N N 15 117.240 0.011 . 1 . . . . . 67 THR N . 53203 1 125 . 1 . 1 70 70 TYR H H 1 8.283 0.002 . 1 . . . . . 68 TYR H . 53203 1 126 . 1 . 1 70 70 TYR N N 15 119.862 0.013 . 1 . . . . . 68 TYR N . 53203 1 127 . 1 . 1 71 71 THR H H 1 9.229 0 . 1 . . . . . 69 THR H . 53203 1 128 . 1 . 1 71 71 THR N N 15 108.905 0.018 . 1 . . . . . 69 THR N . 53203 1 129 . 1 . 1 72 72 SER H H 1 8.952 0 . 1 . . . . . 70 SER H . 53203 1 130 . 1 . 1 72 72 SER N N 15 115.498 0.11 . 1 . . . . . 70 SER N . 53203 1 131 . 1 . 1 73 73 ASP H H 1 7.761 0.002 . 1 . . . . . 71 ASP H . 53203 1 132 . 1 . 1 73 73 ASP N N 15 120.172 0.014 . 1 . . . . . 71 ASP N . 53203 1 133 . 1 . 1 74 74 ASP H H 1 7.630 0.003 . 1 . . . . . 72 ASP H . 53203 1 134 . 1 . 1 74 74 ASP N N 15 116.278 0.088 . 1 . . . . . 72 ASP N . 53203 1 135 . 1 . 1 75 75 ILE H H 1 7.180 0.003 . 1 . . . . . 73 ILE H . 53203 1 136 . 1 . 1 75 75 ILE N N 15 119.175 0.068 . 1 . . . . . 73 ILE N . 53203 1 137 . 1 . 1 76 76 ARG H H 1 7.951 0 . 1 . . . . . 74 ARG H . 53203 1 138 . 1 . 1 76 76 ARG N N 15 127.365 0.033 . 1 . . . . . 74 ARG N . 53203 1 139 . 1 . 1 77 77 SER H H 1 7.680 0.005 . 1 . . . . . 75 SER H . 53203 1 140 . 1 . 1 77 77 SER N N 15 112.806 0.03 . 1 . . . . . 75 SER N . 53203 1 141 . 1 . 1 78 78 ARG H H 1 8.972 0.003 . 1 . . . . . 76 ARG H . 53203 1 142 . 1 . 1 78 78 ARG N N 15 123.538 0 . 1 . . . . . 76 ARG N . 53203 1 143 . 1 . 1 79 79 SER H H 1 8.809 0.004 . 1 . . . . . 77 SER H . 53203 1 144 . 1 . 1 79 79 SER N N 15 121.065 0.059 . 1 . . . . . 77 SER N . 53203 1 145 . 1 . 1 81 81 VAL H H 1 8.289 0.008 . 1 . . . . . 79 VAL H . 53203 1 146 . 1 . 1 81 81 VAL N N 15 117.568 0.024 . 1 . . . . . 79 VAL N . 53203 1 147 . 1 . 1 82 82 ALA H H 1 10.196 0.001 . 1 . . . . . 80 ALA H . 53203 1 148 . 1 . 1 82 82 ALA N N 15 125.094 0.045 . 1 . . . . . 80 ALA N . 53203 1 149 . 1 . 1 83 83 GLN H H 1 7.793 0.003 . 1 . . . . . 81 GLN H . 53203 1 150 . 1 . 1 83 83 GLN N N 15 114.095 0.064 . 1 . . . . . 81 GLN N . 53203 1 151 . 1 . 1 84 84 GLN H H 1 7.386 0.001 . 1 . . . . . 82 GLN H . 53203 1 152 . 1 . 1 84 84 GLN N N 15 115.226 0.024 . 1 . . . . . 82 GLN N . 53203 1 153 . 1 . 1 85 85 HIS H H 1 6.824 0.002 . 1 . . . . . 83 HIS H . 53203 1 154 . 1 . 1 85 85 HIS N N 15 114.108 0.007 . 1 . . . . . 83 HIS N . 53203 1 155 . 1 . 1 86 86 VAL H H 1 7.085 0 . 1 . . . . . 84 VAL H . 53203 1 156 . 1 . 1 86 86 VAL N N 15 120.347 0.059 . 1 . . . . . 84 VAL N . 53203 1 157 . 1 . 1 87 87 GLN H H 1 8.334 0.002 . 1 . . . . . 85 GLN H . 53203 1 158 . 1 . 1 87 87 GLN N N 15 114.569 0.055 . 1 . . . . . 85 GLN N . 53203 1 159 . 1 . 1 88 88 THR H H 1 7.090 0 . 1 . . . . . 86 THR H . 53203 1 160 . 1 . 1 88 88 THR N N 15 105.884 0.068 . 1 . . . . . 86 THR N . 53203 1 161 . 1 . 1 89 89 GLY H H 1 7.929 0.001 . 1 . . . . . 87 GLY H . 53203 1 162 . 1 . 1 89 89 GLY N N 15 111.791 0.005 . 1 . . . . . 87 GLY N . 53203 1 163 . 1 . 1 90 90 MET H H 1 8.587 0 . 1 . . . . . 88 MET H . 53203 1 164 . 1 . 1 90 90 MET N N 15 115.955 0.013 . 1 . . . . . 88 MET N . 53203 1 165 . 1 . 1 91 91 THR H H 1 8.632 0.004 . 1 . . . . . 89 THR H . 53203 1 166 . 1 . 1 91 91 THR N N 15 113.029 0.038 . 1 . . . . . 89 THR N . 53203 1 167 . 1 . 1 92 92 ILE H H 1 8.140 0 . 1 . . . . . 90 ILE H . 53203 1 168 . 1 . 1 92 92 ILE N N 15 120.957 0 . 1 . . . . . 90 ILE N . 53203 1 169 . 1 . 1 93 93 GLY H H 1 9.912 0.004 . 1 . . . . . 91 GLY H . 53203 1 170 . 1 . 1 93 93 GLY N N 15 109.118 0.306 . 1 . . . . . 91 GLY N . 53203 1 171 . 1 . 1 94 94 GLN H H 1 7.778 0.001 . 1 . . . . . 92 GLN H . 53203 1 172 . 1 . 1 94 94 GLN N N 15 121.356 0.012 . 1 . . . . . 92 GLN N . 53203 1 173 . 1 . 1 95 95 LEU H H 1 8.845 0.006 . 1 . . . . . 93 LEU H . 53203 1 174 . 1 . 1 95 95 LEU N N 15 123.001 0.063 . 1 . . . . . 93 LEU N . 53203 1 175 . 1 . 1 96 96 CYS H H 1 8.138 0.002 . 1 . . . . . 94 CYS H . 53203 1 176 . 1 . 1 96 96 CYS N N 15 119.427 0.079 . 1 . . . . . 94 CYS N . 53203 1 177 . 1 . 1 97 97 ASP H H 1 6.753 0 . 1 . . . . . 95 ASP H . 53203 1 178 . 1 . 1 97 97 ASP N N 15 117.992 0.041 . 1 . . . . . 95 ASP N . 53203 1 179 . 1 . 1 98 98 ALA H H 1 7.716 0.003 . 1 . . . . . 96 ALA H . 53203 1 180 . 1 . 1 98 98 ALA N N 15 118.078 0.07 . 1 . . . . . 96 ALA N . 53203 1 181 . 1 . 1 99 99 ALA H H 1 8.599 0.004 . 1 . . . . . 97 ALA H . 53203 1 182 . 1 . 1 99 99 ALA N N 15 120.845 0.058 . 1 . . . . . 97 ALA N . 53203 1 183 . 1 . 1 100 100 ILE H H 1 7.285 0 . 1 . . . . . 98 ILE H . 53203 1 184 . 1 . 1 100 100 ILE N N 15 111.388 0.007 . 1 . . . . . 98 ILE N . 53203 1 185 . 1 . 1 101 101 ARG H H 1 8.931 0.002 . 1 . . . . . 99 ARG H . 53203 1 186 . 1 . 1 101 101 ARG N N 15 113.738 0.076 . 1 . . . . . 99 ARG N . 53203 1 187 . 1 . 1 102 102 TYR H H 1 7.313 0 . 1 . . . . . 100 TYR H . 53203 1 188 . 1 . 1 102 102 TYR N N 15 111.983 0.046 . 1 . . . . . 100 TYR N . 53203 1 189 . 1 . 1 103 103 SER H H 1 6.936 0 . 1 . . . . . 101 SER H . 53203 1 190 . 1 . 1 103 103 SER N N 15 117.109 0 . 1 . . . . . 101 SER N . 53203 1 191 . 1 . 1 104 104 ASP H H 1 7.445 0.001 . 1 . . . . . 102 ASP H . 53203 1 192 . 1 . 1 104 104 ASP N N 15 123.674 0 . 1 . . . . . 102 ASP N . 53203 1 193 . 1 . 1 105 105 GLY H H 1 8.758 0.001 . 1 . . . . . 103 GLY H . 53203 1 194 . 1 . 1 105 105 GLY N N 15 117.132 0.06 . 1 . . . . . 103 GLY N . 53203 1 195 . 1 . 1 106 106 THR H H 1 7.948 0.008 . 1 . . . . . 104 THR H . 53203 1 196 . 1 . 1 106 106 THR N N 15 121.401 0 . 1 . . . . . 104 THR N . 53203 1 197 . 1 . 1 107 107 ALA H H 1 9.370 0.008 . 1 . . . . . 105 ALA H . 53203 1 198 . 1 . 1 107 107 ALA N N 15 123.255 0.029 . 1 . . . . . 105 ALA N . 53203 1 199 . 1 . 1 108 108 ALA H H 1 7.138 0.004 . 1 . . . . . 106 ALA H . 53203 1 200 . 1 . 1 108 108 ALA N N 15 115.772 0.108 . 1 . . . . . 106 ALA N . 53203 1 201 . 1 . 1 109 109 ASN H H 1 7.914 0.003 . 1 . . . . . 107 ASN H . 53203 1 202 . 1 . 1 109 109 ASN N N 15 119.633 0.082 . 1 . . . . . 107 ASN N . 53203 1 203 . 1 . 1 110 110 LEU H H 1 8.606 0.004 . 1 . . . . . 108 LEU H . 53203 1 204 . 1 . 1 110 110 LEU N N 15 123.060 0.044 . 1 . . . . . 108 LEU N . 53203 1 205 . 1 . 1 111 111 LEU H H 1 8.017 0.005 . 1 . . . . . 109 LEU H . 53203 1 206 . 1 . 1 111 111 LEU N N 15 122.135 0.089 . 1 . . . . . 109 LEU N . 53203 1 207 . 1 . 1 112 112 LEU H H 1 8.460 0.002 . 1 . . . . . 110 LEU H . 53203 1 208 . 1 . 1 112 112 LEU N N 15 121.322 0.069 . 1 . . . . . 110 LEU N . 53203 1 209 . 1 . 1 113 113 ALA H H 1 7.452 0 . 1 . . . . . 111 ALA H . 53203 1 210 . 1 . 1 113 113 ALA N N 15 119.392 0.086 . 1 . . . . . 111 ALA N . 53203 1 211 . 1 . 1 114 114 ASP H H 1 7.731 0.001 . 1 . . . . . 112 ASP H . 53203 1 212 . 1 . 1 114 114 ASP N N 15 121.058 0 . 1 . . . . . 112 ASP N . 53203 1 213 . 1 . 1 115 115 LEU H H 1 7.925 0.001 . 1 . . . . . 113 LEU H . 53203 1 214 . 1 . 1 115 115 LEU N N 15 117.893 0.529 . 1 . . . . . 113 LEU N . 53203 1 215 . 1 . 1 116 116 GLY H H 1 7.856 0.008 . 1 . . . . . 114 GLY H . 53203 1 216 . 1 . 1 116 116 GLY N N 15 101.264 0.005 . 1 . . . . . 114 GLY N . 53203 1 217 . 1 . 1 117 117 GLY H H 1 7.835 0.004 . 1 . . . . . 115 GLY H . 53203 1 218 . 1 . 1 117 117 GLY N N 15 108.993 0 . 1 . . . . . 115 GLY N . 53203 1 219 . 1 . 1 119 119 GLY H H 1 8.862 0.001 . 1 . . . . . 117 GLY H . 53203 1 220 . 1 . 1 119 119 GLY N N 15 113.016 0.072 . 1 . . . . . 117 GLY N . 53203 1 221 . 1 . 1 120 120 GLY H H 1 7.907 0.002 . 1 . . . . . 118 GLY H . 53203 1 222 . 1 . 1 120 120 GLY N N 15 108.184 0.059 . 1 . . . . . 118 GLY N . 53203 1 223 . 1 . 1 121 121 GLY H H 1 8.293 0.003 . 1 . . . . . 119 GLY H . 53203 1 224 . 1 . 1 121 121 GLY N N 15 111.051 0.074 . 1 . . . . . 119 GLY N . 53203 1 225 . 1 . 1 122 122 THR H H 1 8.397 0 . 1 . . . . . 120 THR H . 53203 1 226 . 1 . 1 122 122 THR N N 15 113.279 0.17 . 1 . . . . . 120 THR N . 53203 1 227 . 1 . 1 123 123 ALA H H 1 7.594 0.001 . 1 . . . . . 121 ALA H . 53203 1 228 . 1 . 1 123 123 ALA N N 15 126.791 0.071 . 1 . . . . . 121 ALA N . 53203 1 229 . 1 . 1 124 124 ALA H H 1 8.101 0.001 . 1 . . . . . 122 ALA H . 53203 1 230 . 1 . 1 124 124 ALA N N 15 123.513 0.028 . 1 . . . . . 122 ALA N . 53203 1 231 . 1 . 1 125 125 PHE H H 1 8.868 0.002 . 1 . . . . . 123 PHE H . 53203 1 232 . 1 . 1 125 125 PHE N N 15 120.761 0 . 1 . . . . . 123 PHE N . 53203 1 233 . 1 . 1 126 126 THR H H 1 8.210 0.003 . 1 . . . . . 124 THR H . 53203 1 234 . 1 . 1 126 126 THR N N 15 118.280 0.018 . 1 . . . . . 124 THR N . 53203 1 235 . 1 . 1 127 127 GLY H H 1 8.304 0.003 . 1 . . . . . 125 GLY H . 53203 1 236 . 1 . 1 127 127 GLY N N 15 107.303 0.021 . 1 . . . . . 125 GLY N . 53203 1 237 . 1 . 1 128 128 TYR H H 1 7.917 0.003 . 1 . . . . . 126 TYR H . 53203 1 238 . 1 . 1 128 128 TYR N N 15 125.411 0.013 . 1 . . . . . 126 TYR N . 53203 1 239 . 1 . 1 129 129 LEU H H 1 7.470 0.005 . 1 . . . . . 127 LEU H . 53203 1 240 . 1 . 1 129 129 LEU N N 15 119.850 0.02 . 1 . . . . . 127 LEU N . 53203 1 241 . 1 . 1 130 130 ARG H H 1 8.108 0.003 . 1 . . . . . 128 ARG H . 53203 1 242 . 1 . 1 130 130 ARG N N 15 118.309 0.002 . 1 . . . . . 128 ARG N . 53203 1 243 . 1 . 1 131 131 SER H H 1 7.789 0.001 . 1 . . . . . 129 SER H . 53203 1 244 . 1 . 1 131 131 SER N N 15 119.328 0.078 . 1 . . . . . 129 SER N . 53203 1 245 . 1 . 1 132 132 LEU H H 1 6.979 0.002 . 1 . . . . . 130 LEU H . 53203 1 246 . 1 . 1 132 132 LEU N N 15 122.190 0.065 . 1 . . . . . 130 LEU N . 53203 1 247 . 1 . 1 133 133 GLY H H 1 7.664 0 . 1 . . . . . 131 GLY H . 53203 1 248 . 1 . 1 133 133 GLY N N 15 107.031 0.071 . 1 . . . . . 131 GLY N . 53203 1 249 . 1 . 1 134 134 ASP H H 1 7.372 0.002 . 1 . . . . . 132 ASP H . 53203 1 250 . 1 . 1 134 134 ASP N N 15 120.045 0.09 . 1 . . . . . 132 ASP N . 53203 1 251 . 1 . 1 135 135 THR H H 1 8.043 0.002 . 1 . . . . . 133 THR H . 53203 1 252 . 1 . 1 135 135 THR N N 15 115.205 0.035 . 1 . . . . . 133 THR N . 53203 1 253 . 1 . 1 136 136 VAL H H 1 8.647 0.002 . 1 . . . . . 134 VAL H . 53203 1 254 . 1 . 1 136 136 VAL N N 15 122.941 0.14 . 1 . . . . . 134 VAL N . 53203 1 255 . 1 . 1 137 137 SER H H 1 9.589 0.005 . 1 . . . . . 135 SER H . 53203 1 256 . 1 . 1 137 137 SER N N 15 122.849 0.016 . 1 . . . . . 135 SER N . 53203 1 257 . 1 . 1 138 138 ARG H H 1 8.947 0.002 . 1 . . . . . 136 ARG H . 53203 1 258 . 1 . 1 138 138 ARG N N 15 116.861 0.25 . 1 . . . . . 136 ARG N . 53203 1 259 . 1 . 1 139 139 LEU H H 1 7.419 0.002 . 1 . . . . . 137 LEU H . 53203 1 260 . 1 . 1 139 139 LEU N N 15 121.642 0.066 . 1 . . . . . 137 LEU N . 53203 1 261 . 1 . 1 140 140 ASP H H 1 9.294 0.001 . 1 . . . . . 138 ASP H . 53203 1 262 . 1 . 1 140 140 ASP N N 15 125.718 0.062 . 1 . . . . . 138 ASP N . 53203 1 263 . 1 . 1 141 141 ALA H H 1 8.387 0.004 . 1 . . . . . 139 ALA H . 53203 1 264 . 1 . 1 141 141 ALA N N 15 126.557 0.028 . 1 . . . . . 139 ALA N . 53203 1 265 . 1 . 1 142 142 GLU H H 1 7.467 0 . 1 . . . . . 140 GLU H . 53203 1 266 . 1 . 1 142 142 GLU N N 15 112.661 0.017 . 1 . . . . . 140 GLU N . 53203 1 267 . 1 . 1 143 143 GLU H H 1 9.112 0.004 . 1 . . . . . 141 GLU H . 53203 1 268 . 1 . 1 143 143 GLU N N 15 119.032 0.02 . 1 . . . . . 141 GLU N . 53203 1 269 . 1 . 1 145 145 GLU H H 1 8.383 0.003 . 1 . . . . . 143 GLU H . 53203 1 270 . 1 . 1 145 145 GLU N N 15 127.441 0.006 . 1 . . . . . 143 GLU N . 53203 1 271 . 1 . 1 146 146 LEU H H 1 7.947 0.003 . 1 . . . . . 144 LEU H . 53203 1 272 . 1 . 1 146 146 LEU N N 15 116.545 0.16 . 1 . . . . . 144 LEU N . 53203 1 273 . 1 . 1 147 147 ASN H H 1 7.646 0.003 . 1 . . . . . 145 ASN H . 53203 1 274 . 1 . 1 147 147 ASN N N 15 119.054 0.036 . 1 . . . . . 145 ASN N . 53203 1 275 . 1 . 1 148 148 ARG H H 1 7.562 0.004 . 1 . . . . . 146 ARG H . 53203 1 276 . 1 . 1 148 148 ARG N N 15 115.761 0.029 . 1 . . . . . 146 ARG N . 53203 1 277 . 1 . 1 149 149 ASP H H 1 9.144 0.004 . 1 . . . . . 147 ASP H . 53203 1 278 . 1 . 1 149 149 ASP N N 15 122.842 0.066 . 1 . . . . . 147 ASP N . 53203 1 279 . 1 . 1 152 152 GLY H H 1 8.460 0.001 . 1 . . . . . 150 GLY H . 53203 1 280 . 1 . 1 152 152 GLY N N 15 113.206 0.063 . 1 . . . . . 150 GLY N . 53203 1 281 . 1 . 1 153 153 ASP H H 1 7.066 0.002 . 1 . . . . . 151 ASP H . 53203 1 282 . 1 . 1 153 153 ASP N N 15 122.036 0.047 . 1 . . . . . 151 ASP N . 53203 1 283 . 1 . 1 154 154 GLU H H 1 8.702 0 . 1 . . . . . 152 GLU H . 53203 1 284 . 1 . 1 154 154 GLU N N 15 125.691 0.009 . 1 . . . . . 152 GLU N . 53203 1 285 . 1 . 1 155 155 ARG H H 1 8.565 0.001 . 1 . . . . . 153 ARG H . 53203 1 286 . 1 . 1 155 155 ARG N N 15 122.463 0.163 . 1 . . . . . 153 ARG N . 53203 1 287 . 1 . 1 156 156 ASP H H 1 8.542 0.003 . 1 . . . . . 154 ASP H . 53203 1 288 . 1 . 1 156 156 ASP N N 15 111.228 0.049 . 1 . . . . . 154 ASP N . 53203 1 289 . 1 . 1 157 157 THR H H 1 7.355 0.002 . 1 . . . . . 155 THR H . 53203 1 290 . 1 . 1 157 157 THR N N 15 105.806 0.041 . 1 . . . . . 155 THR N . 53203 1 291 . 1 . 1 158 158 THR H H 1 8.172 0.001 . 1 . . . . . 156 THR H . 53203 1 292 . 1 . 1 158 158 THR N N 15 114.133 0.064 . 1 . . . . . 156 THR N . 53203 1 293 . 1 . 1 159 159 THR H H 1 8.544 0.004 . 1 . . . . . 157 THR H . 53203 1 294 . 1 . 1 159 159 THR N N 15 111.493 0.159 . 1 . . . . . 157 THR N . 53203 1 295 . 1 . 1 161 161 HIS H H 1 8.253 0.001 . 1 . . . . . 159 HIS H . 53203 1 296 . 1 . 1 161 161 HIS N N 15 112.176 0.049 . 1 . . . . . 159 HIS N . 53203 1 297 . 1 . 1 162 162 ALA H H 1 8.109 0.002 . 1 . . . . . 160 ALA H . 53203 1 298 . 1 . 1 162 162 ALA N N 15 120.584 0.098 . 1 . . . . . 160 ALA N . 53203 1 299 . 1 . 1 163 163 ILE H H 1 8.286 0 . 1 . . . . . 161 ILE H . 53203 1 300 . 1 . 1 163 163 ILE N N 15 116.882 0.075 . 1 . . . . . 161 ILE N . 53203 1 301 . 1 . 1 164 164 ALA H H 1 7.773 0 . 1 . . . . . 162 ALA H . 53203 1 302 . 1 . 1 164 164 ALA N N 15 124.755 0.103 . 1 . . . . . 162 ALA N . 53203 1 303 . 1 . 1 165 165 LEU H H 1 7.377 0.001 . 1 . . . . . 163 LEU H . 53203 1 304 . 1 . 1 165 165 LEU N N 15 116.241 0.019 . 1 . . . . . 163 LEU N . 53203 1 305 . 1 . 1 166 166 VAL H H 1 7.682 0.001 . 1 . . . . . 164 VAL H . 53203 1 306 . 1 . 1 166 166 VAL N N 15 121.694 0.058 . 1 . . . . . 164 VAL N . 53203 1 307 . 1 . 1 167 167 LEU H H 1 8.508 0.004 . 1 . . . . . 165 LEU H . 53203 1 308 . 1 . 1 167 167 LEU N N 15 120.251 0.037 . 1 . . . . . 165 LEU N . 53203 1 309 . 1 . 1 168 168 GLN H H 1 8.684 0 . 1 . . . . . 166 GLN H . 53203 1 310 . 1 . 1 168 168 GLN N N 15 117.243 0.061 . 1 . . . . . 166 GLN N . 53203 1 311 . 1 . 1 169 169 GLN H H 1 7.474 0.001 . 1 . . . . . 167 GLN H . 53203 1 312 . 1 . 1 169 169 GLN N N 15 117.493 0.049 . 1 . . . . . 167 GLN N . 53203 1 313 . 1 . 1 170 170 LEU H H 1 7.673 0.001 . 1 . . . . . 168 LEU H . 53203 1 314 . 1 . 1 170 170 LEU N N 15 114.205 0.045 . 1 . . . . . 168 LEU N . 53203 1 315 . 1 . 1 171 171 VAL H H 1 7.951 0.001 . 1 . . . . . 169 VAL H . 53203 1 316 . 1 . 1 171 171 VAL N N 15 114.119 0.006 . 1 . . . . . 169 VAL N . 53203 1 317 . 1 . 1 172 172 LEU H H 1 7.626 0 . 1 . . . . . 170 LEU H . 53203 1 318 . 1 . 1 172 172 LEU N N 15 116.293 0.007 . 1 . . . . . 170 LEU N . 53203 1 319 . 1 . 1 173 173 GLY H H 1 7.249 0.001 . 1 . . . . . 171 GLY H . 53203 1 320 . 1 . 1 173 173 GLY N N 15 109.331 0.016 . 1 . . . . . 171 GLY N . 53203 1 321 . 1 . 1 174 174 ASN H H 1 8.569 0.004 . 1 . . . . . 172 ASN H . 53203 1 322 . 1 . 1 174 174 ASN N N 15 118.132 0.023 . 1 . . . . . 172 ASN N . 53203 1 323 . 1 . 1 175 175 ALA H H 1 7.127 0 . 1 . . . . . 173 ALA H . 53203 1 324 . 1 . 1 175 175 ALA N N 15 122.124 0.024 . 1 . . . . . 173 ALA N . 53203 1 325 . 1 . 1 176 176 LEU H H 1 9.238 0.001 . 1 . . . . . 174 LEU H . 53203 1 326 . 1 . 1 176 176 LEU N N 15 118.086 0.062 . 1 . . . . . 174 LEU N . 53203 1 327 . 1 . 1 179 179 ASP H H 1 8.640 0.002 . 1 . . . . . 177 ASP H . 53203 1 328 . 1 . 1 179 179 ASP N N 15 116.497 0.028 . 1 . . . . . 177 ASP N . 53203 1 329 . 1 . 1 180 180 LYS H H 1 7.750 0.003 . 1 . . . . . 178 LYS H . 53203 1 330 . 1 . 1 180 180 LYS N N 15 122.286 0.004 . 1 . . . . . 178 LYS N . 53203 1 331 . 1 . 1 181 181 ARG H H 1 8.682 0.001 . 1 . . . . . 179 ARG H . 53203 1 332 . 1 . 1 181 181 ARG N N 15 120.679 0.065 . 1 . . . . . 179 ARG N . 53203 1 333 . 1 . 1 182 182 ALA H H 1 7.809 0.001 . 1 . . . . . 180 ALA H . 53203 1 334 . 1 . 1 182 182 ALA N N 15 120.663 0.054 . 1 . . . . . 180 ALA N . 53203 1 335 . 1 . 1 183 183 LEU H H 1 6.733 0.003 . 1 . . . . . 181 LEU H . 53203 1 336 . 1 . 1 183 183 LEU N N 15 118.411 0.017 . 1 . . . . . 181 LEU N . 53203 1 337 . 1 . 1 184 184 LEU H H 1 6.798 0.003 . 1 . . . . . 182 LEU H . 53203 1 338 . 1 . 1 184 184 LEU N N 15 116.987 0.025 . 1 . . . . . 182 LEU N . 53203 1 339 . 1 . 1 185 185 THR H H 1 8.052 0.003 . 1 . . . . . 183 THR H . 53203 1 340 . 1 . 1 185 185 THR N N 15 111.461 0.034 . 1 . . . . . 183 THR N . 53203 1 341 . 1 . 1 186 186 ASP H H 1 7.527 0.002 . 1 . . . . . 184 ASP H . 53203 1 342 . 1 . 1 186 186 ASP N N 15 121.205 0.057 . 1 . . . . . 184 ASP N . 53203 1 343 . 1 . 1 187 187 TRP H H 1 7.897 0.001 . 1 . . . . . 185 TRP H . 53203 1 344 . 1 . 1 187 187 TRP N N 15 117.388 0.046 . 1 . . . . . 185 TRP N . 53203 1 345 . 1 . 1 188 188 MET H H 1 7.879 0.002 . 1 . . . . . 186 MET H . 53203 1 346 . 1 . 1 188 188 MET N N 15 113.911 0.061 . 1 . . . . . 186 MET N . 53203 1 347 . 1 . 1 189 189 ALA H H 1 8.939 0 . 1 . . . . . 187 ALA H . 53203 1 348 . 1 . 1 189 189 ALA N N 15 124.272 0.08 . 1 . . . . . 187 ALA N . 53203 1 349 . 1 . 1 190 190 ARG H H 1 7.459 0.001 . 1 . . . . . 188 ARG H . 53203 1 350 . 1 . 1 190 190 ARG N N 15 115.487 0.022 . 1 . . . . . 188 ARG N . 53203 1 351 . 1 . 1 191 191 ASN H H 1 7.253 0.005 . 1 . . . . . 189 ASN H . 53203 1 352 . 1 . 1 191 191 ASN N N 15 119.537 0.002 . 1 . . . . . 189 ASN N . 53203 1 353 . 1 . 1 192 192 THR H H 1 8.485 0.004 . 1 . . . . . 190 THR H . 53203 1 354 . 1 . 1 192 192 THR N N 15 116.847 0.011 . 1 . . . . . 190 THR N . 53203 1 355 . 1 . 1 193 193 THR H H 1 7.568 0.002 . 1 . . . . . 191 THR H . 53203 1 356 . 1 . 1 193 193 THR N N 15 111.363 0.029 . 1 . . . . . 191 THR N . 53203 1 357 . 1 . 1 194 194 GLY H H 1 8.394 0.003 . 1 . . . . . 192 GLY H . 53203 1 358 . 1 . 1 194 194 GLY N N 15 111.601 0.048 . 1 . . . . . 192 GLY N . 53203 1 359 . 1 . 1 195 195 ALA H H 1 8.328 0.002 . 1 . . . . . 193 ALA H . 53203 1 360 . 1 . 1 195 195 ALA N N 15 123.456 0.112 . 1 . . . . . 193 ALA N . 53203 1 361 . 1 . 1 196 196 LYS H H 1 8.181 0 . 1 . . . . . 194 LYS H . 53203 1 362 . 1 . 1 196 196 LYS N N 15 111.297 0.008 . 1 . . . . . 194 LYS N . 53203 1 363 . 1 . 1 197 197 ARG H H 1 6.805 0.001 . 1 . . . . . 195 ARG H . 53203 1 364 . 1 . 1 197 197 ARG N N 15 116.892 0.025 . 1 . . . . . 195 ARG N . 53203 1 365 . 1 . 1 198 198 ILE H H 1 8.547 0.001 . 1 . . . . . 196 ILE H . 53203 1 366 . 1 . 1 198 198 ILE N N 15 125.698 0.056 . 1 . . . . . 196 ILE N . 53203 1 367 . 1 . 1 199 199 ARG H H 1 9.699 0.001 . 1 . . . . . 197 ARG H . 53203 1 368 . 1 . 1 199 199 ARG N N 15 118.813 0.015 . 1 . . . . . 197 ARG N . 53203 1 369 . 1 . 1 200 200 ALA H H 1 6.795 0.219 . 1 . . . . . 198 ALA H . 53203 1 370 . 1 . 1 200 200 ALA N N 15 118.675 0.014 . 1 . . . . . 198 ALA N . 53203 1 371 . 1 . 1 201 201 GLY H H 1 7.894 0.001 . 1 . . . . . 199 GLY H . 53203 1 372 . 1 . 1 201 201 GLY N N 15 104.409 0.053 . 1 . . . . . 199 GLY N . 53203 1 373 . 1 . 1 202 202 PHE H H 1 6.878 0.004 . 1 . . . . . 200 PHE H . 53203 1 374 . 1 . 1 202 202 PHE N N 15 118.473 0.069 . 1 . . . . . 200 PHE N . 53203 1 375 . 1 . 1 204 204 ALA H H 1 8.491 0.003 . 1 . . . . . 202 ALA H . 53203 1 376 . 1 . 1 204 204 ALA N N 15 121.665 0.006 . 1 . . . . . 202 ALA N . 53203 1 377 . 1 . 1 205 205 ASP H H 1 8.675 0.001 . 1 . . . . . 203 ASP H . 53203 1 378 . 1 . 1 205 205 ASP N N 15 112.415 0.042 . 1 . . . . . 203 ASP N . 53203 1 379 . 1 . 1 206 206 TRP H H 1 8.375 0.001 . 1 . . . . . 204 TRP H . 53203 1 380 . 1 . 1 206 206 TRP N N 15 122.357 0.059 . 1 . . . . . 204 TRP N . 53203 1 381 . 1 . 1 207 207 LYS H H 1 8.486 0.004 . 1 . . . . . 205 LYS H . 53203 1 382 . 1 . 1 207 207 LYS N N 15 125.209 0.007 . 1 . . . . . 205 LYS N . 53203 1 383 . 1 . 1 208 208 VAL H H 1 8.211 0.003 . 1 . . . . . 206 VAL H . 53203 1 384 . 1 . 1 208 208 VAL N N 15 123.574 0.009 . 1 . . . . . 206 VAL N . 53203 1 385 . 1 . 1 209 209 ILE H H 1 8.912 0.001 . 1 . . . . . 207 ILE H . 53203 1 386 . 1 . 1 209 209 ILE N N 15 123.473 0.05 . 1 . . . . . 207 ILE N . 53203 1 387 . 1 . 1 210 210 ASP H H 1 7.829 0.004 . 1 . . . . . 208 ASP H . 53203 1 388 . 1 . 1 210 210 ASP N N 15 121.217 0.209 . 1 . . . . . 208 ASP N . 53203 1 389 . 1 . 1 211 211 LYS H H 1 8.421 0.004 . 1 . . . . . 209 LYS H . 53203 1 390 . 1 . 1 211 211 LYS N N 15 113.568 0.038 . 1 . . . . . 209 LYS N . 53203 1 391 . 1 . 1 213 213 GLY H H 1 7.415 0.001 . 1 . . . . . 211 GLY H . 53203 1 392 . 1 . 1 213 213 GLY N N 15 102.236 0.055 . 1 . . . . . 211 GLY N . 53203 1 393 . 1 . 1 215 215 GLY H H 1 8.698 0.003 . 1 . . . . . 213 GLY H . 53203 1 394 . 1 . 1 215 215 GLY N N 15 113.972 0.055 . 1 . . . . . 213 GLY N . 53203 1 395 . 1 . 1 216 216 ASP H H 1 7.082 0.001 . 1 . . . . . 214 ASP H . 53203 1 396 . 1 . 1 216 216 ASP N N 15 118.825 0.035 . 1 . . . . . 214 ASP N . 53203 1 397 . 1 . 1 217 217 TYR H H 1 8.422 0.006 . 1 . . . . . 215 TYR H . 53203 1 398 . 1 . 1 217 217 TYR N N 15 108.322 0.028 . 1 . . . . . 215 TYR N . 53203 1 399 . 1 . 1 218 218 GLY H H 1 7.907 0.002 . 1 . . . . . 216 GLY H . 53203 1 400 . 1 . 1 218 218 GLY N N 15 103.805 0.016 . 1 . . . . . 216 GLY N . 53203 1 401 . 1 . 1 219 219 ARG H H 1 7.045 0.001 . 1 . . . . . 217 ARG H . 53203 1 402 . 1 . 1 219 219 ARG N N 15 120.846 0.076 . 1 . . . . . 217 ARG N . 53203 1 403 . 1 . 1 220 220 ALA H H 1 7.844 0 . 1 . . . . . 218 ALA H . 53203 1 404 . 1 . 1 220 220 ALA N N 15 121.770 0.005 . 1 . . . . . 218 ALA N . 53203 1 405 . 1 . 1 221 221 ASN H H 1 9.677 0.002 . 1 . . . . . 219 ASN H . 53203 1 406 . 1 . 1 221 221 ASN N N 15 119.212 0.082 . 1 . . . . . 219 ASN N . 53203 1 407 . 1 . 1 222 222 ASP H H 1 9.672 0.007 . 1 . . . . . 220 ASP H . 53203 1 408 . 1 . 1 222 222 ASP N N 15 122.982 0.009 . 1 . . . . . 220 ASP N . 53203 1 409 . 1 . 1 223 223 ILE H H 1 8.103 0 . 1 . . . . . 221 ILE H . 53203 1 410 . 1 . 1 223 223 ILE N N 15 119.597 0.001 . 1 . . . . . 221 ILE N . 53203 1 411 . 1 . 1 224 224 ALA H H 1 9.127 0.001 . 1 . . . . . 222 ALA H . 53203 1 412 . 1 . 1 224 224 ALA N N 15 124.955 0.046 . 1 . . . . . 222 ALA N . 53203 1 413 . 1 . 1 225 225 VAL H H 1 7.983 0.003 . 1 . . . . . 223 VAL H . 53203 1 414 . 1 . 1 225 225 VAL N N 15 118.548 0.027 . 1 . . . . . 223 VAL N . 53203 1 415 . 1 . 1 226 226 VAL H H 1 8.837 0.005 . 1 . . . . . 224 VAL H . 53203 1 416 . 1 . 1 226 226 VAL N N 15 120.712 0.061 . 1 . . . . . 224 VAL N . 53203 1 417 . 1 . 1 227 227 TRP H H 1 9.334 0.001 . 1 . . . . . 225 TRP H . 53203 1 418 . 1 . 1 227 227 TRP N N 15 121.707 0.054 . 1 . . . . . 225 TRP N . 53203 1 419 . 1 . 1 228 228 SER H H 1 8.775 0 . 1 . . . . . 226 SER H . 53203 1 420 . 1 . 1 228 228 SER N N 15 119.852 0.057 . 1 . . . . . 226 SER N . 53203 1 421 . 1 . 1 230 230 THR H H 1 7.157 0.004 . 1 . . . . . 228 THR H . 53203 1 422 . 1 . 1 230 230 THR N N 15 104.472 0.014 . 1 . . . . . 228 THR N . 53203 1 423 . 1 . 1 231 231 GLY H H 1 8.204 0.003 . 1 . . . . . 229 GLY H . 53203 1 424 . 1 . 1 231 231 GLY N N 15 111.117 0.01 . 1 . . . . . 229 GLY N . 53203 1 425 . 1 . 1 232 232 VAL H H 1 7.567 0.001 . 1 . . . . . 230 VAL H . 53203 1 426 . 1 . 1 232 232 VAL N N 15 124.404 0.04 . 1 . . . . . 230 VAL N . 53203 1 427 . 1 . 1 234 234 TYR H H 1 8.778 0.001 . 1 . . . . . 232 TYR H . 53203 1 428 . 1 . 1 234 234 TYR N N 15 116.171 0.046 . 1 . . . . . 232 TYR N . 53203 1 429 . 1 . 1 235 235 VAL H H 1 8.433 0 . 1 . . . . . 233 VAL H . 53203 1 430 . 1 . 1 235 235 VAL N N 15 122.748 0.031 . 1 . . . . . 233 VAL N . 53203 1 431 . 1 . 1 236 236 VAL H H 1 8.662 0.001 . 1 . . . . . 234 VAL H . 53203 1 432 . 1 . 1 236 236 VAL N N 15 122.125 0.027 . 1 . . . . . 234 VAL N . 53203 1 433 . 1 . 1 237 237 ALA H H 1 8.656 0.004 . 1 . . . . . 235 ALA H . 53203 1 434 . 1 . 1 237 237 ALA N N 15 128.708 0.069 . 1 . . . . . 235 ALA N . 53203 1 435 . 1 . 1 238 238 VAL H H 1 8.371 0.001 . 1 . . . . . 236 VAL H . 53203 1 436 . 1 . 1 238 238 VAL N N 15 118.887 0.025 . 1 . . . . . 236 VAL N . 53203 1 437 . 1 . 1 239 239 MET H H 1 9.229 0.002 . 1 . . . . . 237 MET H . 53203 1 438 . 1 . 1 239 239 MET N N 15 125.351 0.059 . 1 . . . . . 237 MET N . 53203 1 439 . 1 . 1 240 240 SER H H 1 7.760 0.004 . 1 . . . . . 238 SER H . 53203 1 440 . 1 . 1 240 240 SER N N 15 113.768 0.009 . 1 . . . . . 238 SER N . 53203 1 441 . 1 . 1 241 241 ASP H H 1 9.293 0 . 1 . . . . . 239 ASP H . 53203 1 442 . 1 . 1 241 241 ASP N N 15 118.336 0.065 . 1 . . . . . 239 ASP N . 53203 1 443 . 1 . 1 242 242 ARG H H 1 8.242 0.003 . 1 . . . . . 240 ARG H . 53203 1 444 . 1 . 1 242 242 ARG N N 15 118.457 0 . 1 . . . . . 240 ARG N . 53203 1 445 . 1 . 1 243 243 ALA H H 1 8.706 0.001 . 1 . . . . . 241 ALA H . 53203 1 446 . 1 . 1 243 243 ALA N N 15 121.898 0.026 . 1 . . . . . 241 ALA N . 53203 1 447 . 1 . 1 244 244 GLY H H 1 8.421 0.01 . 1 . . . . . 242 GLY H . 53203 1 448 . 1 . 1 244 244 GLY N N 15 106.303 0.052 . 1 . . . . . 242 GLY N . 53203 1 449 . 1 . 1 245 245 GLY H H 1 7.974 0.001 . 1 . . . . . 243 GLY H . 53203 1 450 . 1 . 1 245 245 GLY N N 15 107.007 0.005 . 1 . . . . . 243 GLY N . 53203 1 451 . 1 . 1 246 246 GLY H H 1 7.695 0.003 . 1 . . . . . 244 GLY H . 53203 1 452 . 1 . 1 246 246 GLY N N 15 107.429 0.124 . 1 . . . . . 244 GLY N . 53203 1 453 . 1 . 1 247 247 TYR H H 1 8.425 0.004 . 1 . . . . . 245 TYR H . 53203 1 454 . 1 . 1 247 247 TYR N N 15 119.789 0.037 . 1 . . . . . 245 TYR N . 53203 1 455 . 1 . 1 248 248 ASP H H 1 7.923 0.003 . 1 . . . . . 246 ASP H . 53203 1 456 . 1 . 1 248 248 ASP N N 15 116.773 0.049 . 1 . . . . . 246 ASP N . 53203 1 457 . 1 . 1 249 249 ALA H H 1 7.093 0.003 . 1 . . . . . 247 ALA H . 53203 1 458 . 1 . 1 249 249 ALA N N 15 123.307 0.036 . 1 . . . . . 247 ALA N . 53203 1 459 . 1 . 1 250 250 GLU H H 1 8.494 0.001 . 1 . . . . . 248 GLU H . 53203 1 460 . 1 . 1 250 250 GLU N N 15 124.317 0.01 . 1 . . . . . 248 GLU N . 53203 1 461 . 1 . 1 252 252 ARG H H 1 8.795 0 . 1 . . . . . 250 ARG H . 53203 1 462 . 1 . 1 252 252 ARG N N 15 122.171 0.05 . 1 . . . . . 250 ARG N . 53203 1 463 . 1 . 1 253 253 GLU H H 1 8.510 0 . 1 . . . . . 251 GLU H . 53203 1 464 . 1 . 1 253 253 GLU N N 15 122.967 0.032 . 1 . . . . . 251 GLU N . 53203 1 465 . 1 . 1 254 254 ALA H H 1 8.578 0 . 1 . . . . . 252 ALA H . 53203 1 466 . 1 . 1 254 254 ALA N N 15 118.756 0.024 . 1 . . . . . 252 ALA N . 53203 1 467 . 1 . 1 255 255 LEU H H 1 6.308 0.001 . 1 . . . . . 253 LEU H . 53203 1 468 . 1 . 1 255 255 LEU N N 15 116.897 0.018 . 1 . . . . . 253 LEU N . 53203 1 469 . 1 . 1 256 256 LEU H H 1 6.732 0.003 . 1 . . . . . 254 LEU H . 53203 1 470 . 1 . 1 256 256 LEU N N 15 116.504 0.004 . 1 . . . . . 254 LEU N . 53203 1 471 . 1 . 1 257 257 ALA H H 1 7.194 0.002 . 1 . . . . . 255 ALA H . 53203 1 472 . 1 . 1 257 257 ALA N N 15 120.885 0.064 . 1 . . . . . 255 ALA N . 53203 1 473 . 1 . 1 258 258 GLU H H 1 8.417 0.003 . 1 . . . . . 256 GLU H . 53203 1 474 . 1 . 1 258 258 GLU N N 15 118.072 0.037 . 1 . . . . . 256 GLU N . 53203 1 475 . 1 . 1 259 259 ALA H H 1 8.445 0 . 1 . . . . . 257 ALA H . 53203 1 476 . 1 . 1 259 259 ALA N N 15 123.939 0.056 . 1 . . . . . 257 ALA N . 53203 1 477 . 1 . 1 260 260 ALA H H 1 8.182 0.001 . 1 . . . . . 258 ALA H . 53203 1 478 . 1 . 1 260 260 ALA N N 15 118.972 0.05 . 1 . . . . . 258 ALA N . 53203 1 479 . 1 . 1 261 261 THR H H 1 8.039 0.005 . 1 . . . . . 259 THR H . 53203 1 480 . 1 . 1 261 261 THR N N 15 116.100 0.014 . 1 . . . . . 259 THR N . 53203 1 481 . 1 . 1 262 262 CYS H H 1 7.412 0.001 . 1 . . . . . 260 CYS H . 53203 1 482 . 1 . 1 262 262 CYS N N 15 120.296 0.018 . 1 . . . . . 260 CYS N . 53203 1 483 . 1 . 1 263 263 VAL H H 1 7.329 0 . 1 . . . . . 261 VAL H . 53203 1 484 . 1 . 1 263 263 VAL N N 15 118.897 0 . 1 . . . . . 261 VAL N . 53203 1 485 . 1 . 1 264 264 ALA H H 1 8.280 0 . 1 . . . . . 262 ALA H . 53203 1 486 . 1 . 1 264 264 ALA N N 15 121.399 0.012 . 1 . . . . . 262 ALA N . 53203 1 487 . 1 . 1 265 265 GLY H H 1 7.150 0.004 . 1 . . . . . 263 GLY H . 53203 1 488 . 1 . 1 265 265 GLY N N 15 100.585 0.03 . 1 . . . . . 263 GLY N . 53203 1 489 . 1 . 1 266 266 VAL H H 1 7.244 0.001 . 1 . . . . . 264 VAL H . 53203 1 490 . 1 . 1 266 266 VAL N N 15 116.480 0.004 . 1 . . . . . 264 VAL N . 53203 1 491 . 1 . 1 267 267 LEU H H 1 7.058 0.002 . 1 . . . . . 265 LEU H . 53203 1 492 . 1 . 1 267 267 LEU N N 15 119.756 0.009 . 1 . . . . . 265 LEU N . 53203 1 493 . 1 . 1 268 268 ALA H H 1 7.065 0.004 . 1 . . . . . 266 ALA H . 53203 1 494 . 1 . 1 268 268 ALA N N 15 125.701 0.011 . 1 . . . . . 266 ALA N . 53203 1 stop_ save_