data_34471 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34471 _Entry.Title ; Haddock model of NDM-1/morin complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-25 _Entry.Accession_date 2019-12-25 _Entry.Last_release_date 2020-07-14 _Entry.Original_release_date 2020-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 . _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 G. Riviere G. . . . 34471 2 S. Oueslati S. . . . 34471 3 M. Gayral M. . . . 34471 4 J. Crechet J. B. . . 34471 5 N. Nhiri N. . . . 34471 6 E. Jacquet E. . . . 34471 7 J. Cintrat J. C. . . 34471 8 F. Giraud F. . . . 34471 9 C. 'van Heijenoort' C. . . . 34471 10 E. Lescop E. . . . 34471 11 S. Pethe S. . . . 34471 12 B. Iorga B. I. . . 34471 13 T. Naas T. . . . 34471 14 E. Guittet E. . . . 34471 15 N. Morellet N. . . . 34471 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Haddock . 34471 'METAL BINDING PROTEIN' . 34471 'New-Delhi Metallo-beta-lactamase-1' . 34471 'antimicrobial resistance' . 34471 complex . 34471 inhibitor . 34471 morin . 34471 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34471 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 581 34471 '15N chemical shifts' 206 34471 '1H chemical shifts' 206 34471 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 . . 2021-01-06 . original BMRB . 34471 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TT8 'BMRB Entry Tracking System' 34471 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34471 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 21366414 _Citation.DOI 10.2217/fmb.10.171 _Citation.Full_citation . _Citation.Title ; NDM-1: a local clone emerges with worldwide aspirations. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Future Microbiol.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1746-0921 _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 137 _Citation.Page_last 141 _Citation.Year 2011 _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 A. Marra A. . . . 34471 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34471 _Assembly.ID 1 _Assembly.Name 'Metallo beta lactamase NDM-1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 unit_1 1 $entity_1 A A yes . . . . . . 34471 1 2 unit_2 2 $entity_ZN B A no . . . . . . 34471 1 3 unit_3 2 $entity_ZN C A no . . . . . . 34471 1 4 unit_4 3 $entity_MRI D A no . . . . . . 34471 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 HIS 78 78 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34471 1 2 coordination single . 1 . 1 HIS 80 80 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34471 1 3 coordination single . 1 . 1 HIS 147 147 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34471 1 4 coordination single . 1 . 1 HIS 208 208 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34471 1 5 coordination single . 2 . 2 ZN 1 1 ZN . 4 . 3 MRI 1 1 OAC . . . . . . . . . . . . 34471 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34471 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DQRFGDLVFRQLAPNVWQHT SYLDMPGFGAVASNGLIVRD GGRVLVVDTAWTDDQTAQIL NWIKQEINLPVALAVVTHAH QDKMGGMDALHAAGIATYAN ALSNQLAPQEGMVAAQHSLT FAANGWVEPATAPNFGPLKV FYPGPGHTSDNITVGIDGTD IAFGGCLIKDSKAKSLGNLG DADTEHYAASARAFGAAFPK ASMIVMSHSAPDSRAAITHT ARMADKL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 227 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 23974.957 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Metallo beta-lactamase' common 34471 1 Metallo-beta-lactamase common 34471 1 'NDM carbapenemase' common 34471 1 NDM-1 common 34471 1 'NDM-1 metallo-beta-lactamase' common 34471 1 'NDM1 metallo-beta-lactamase' common 34471 1 'New Delhi Metallo carbapenemase-1' common 34471 1 'New Delhi metallo-beta-lactamse 1' common 34471 1 'Subclass B1 metallo-beta-lactamase NDM-1' common 34471 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 43 ASP . 34471 1 2 44 GLN . 34471 1 3 45 ARG . 34471 1 4 46 PHE . 34471 1 5 47 GLY . 34471 1 6 48 ASP . 34471 1 7 49 LEU . 34471 1 8 50 VAL . 34471 1 9 51 PHE . 34471 1 10 52 ARG . 34471 1 11 53 GLN . 34471 1 12 54 LEU . 34471 1 13 55 ALA . 34471 1 14 56 PRO . 34471 1 15 57 ASN . 34471 1 16 58 VAL . 34471 1 17 59 TRP . 34471 1 18 60 GLN . 34471 1 19 61 HIS . 34471 1 20 62 THR . 34471 1 21 63 SER . 34471 1 22 64 TYR . 34471 1 23 65 LEU . 34471 1 24 66 ASP . 34471 1 25 67 MET . 34471 1 26 68 PRO . 34471 1 27 69 GLY . 34471 1 28 70 PHE . 34471 1 29 71 GLY . 34471 1 30 72 ALA . 34471 1 31 73 VAL . 34471 1 32 74 ALA . 34471 1 33 75 SER . 34471 1 34 76 ASN . 34471 1 35 77 GLY . 34471 1 36 78 LEU . 34471 1 37 79 ILE . 34471 1 38 80 VAL . 34471 1 39 81 ARG . 34471 1 40 82 ASP . 34471 1 41 83 GLY . 34471 1 42 84 GLY . 34471 1 43 85 ARG . 34471 1 44 86 VAL . 34471 1 45 87 LEU . 34471 1 46 88 VAL . 34471 1 47 89 VAL . 34471 1 48 90 ASP . 34471 1 49 91 THR . 34471 1 50 92 ALA . 34471 1 51 93 TRP . 34471 1 52 94 THR . 34471 1 53 95 ASP . 34471 1 54 96 ASP . 34471 1 55 97 GLN . 34471 1 56 98 THR . 34471 1 57 99 ALA . 34471 1 58 100 GLN . 34471 1 59 101 ILE . 34471 1 60 102 LEU . 34471 1 61 103 ASN . 34471 1 62 104 TRP . 34471 1 63 105 ILE . 34471 1 64 106 LYS . 34471 1 65 107 GLN . 34471 1 66 108 GLU . 34471 1 67 109 ILE . 34471 1 68 110 ASN . 34471 1 69 111 LEU . 34471 1 70 112 PRO . 34471 1 71 113 VAL . 34471 1 72 114 ALA . 34471 1 73 115 LEU . 34471 1 74 116 ALA . 34471 1 75 117 VAL . 34471 1 76 118 VAL . 34471 1 77 119 THR . 34471 1 78 120 HIS . 34471 1 79 121 ALA . 34471 1 80 122 HIS . 34471 1 81 123 GLN . 34471 1 82 124 ASP . 34471 1 83 125 LYS . 34471 1 84 126 MET . 34471 1 85 127 GLY . 34471 1 86 128 GLY . 34471 1 87 129 MET . 34471 1 88 130 ASP . 34471 1 89 131 ALA . 34471 1 90 132 LEU . 34471 1 91 133 HIS . 34471 1 92 134 ALA . 34471 1 93 135 ALA . 34471 1 94 136 GLY . 34471 1 95 137 ILE . 34471 1 96 138 ALA . 34471 1 97 139 THR . 34471 1 98 140 TYR . 34471 1 99 141 ALA . 34471 1 100 142 ASN . 34471 1 101 143 ALA . 34471 1 102 144 LEU . 34471 1 103 145 SER . 34471 1 104 146 ASN . 34471 1 105 147 GLN . 34471 1 106 148 LEU . 34471 1 107 149 ALA . 34471 1 108 150 PRO . 34471 1 109 151 GLN . 34471 1 110 152 GLU . 34471 1 111 153 GLY . 34471 1 112 154 MET . 34471 1 113 155 VAL . 34471 1 114 156 ALA . 34471 1 115 157 ALA . 34471 1 116 158 GLN . 34471 1 117 159 HIS . 34471 1 118 160 SER . 34471 1 119 161 LEU . 34471 1 120 162 THR . 34471 1 121 163 PHE . 34471 1 122 164 ALA . 34471 1 123 165 ALA . 34471 1 124 166 ASN . 34471 1 125 167 GLY . 34471 1 126 168 TRP . 34471 1 127 169 VAL . 34471 1 128 170 GLU . 34471 1 129 171 PRO . 34471 1 130 172 ALA . 34471 1 131 173 THR . 34471 1 132 174 ALA . 34471 1 133 175 PRO . 34471 1 134 176 ASN . 34471 1 135 177 PHE . 34471 1 136 178 GLY . 34471 1 137 179 PRO . 34471 1 138 180 LEU . 34471 1 139 181 LYS . 34471 1 140 182 VAL . 34471 1 141 183 PHE . 34471 1 142 184 TYR . 34471 1 143 185 PRO . 34471 1 144 186 GLY . 34471 1 145 187 PRO . 34471 1 146 188 GLY . 34471 1 147 189 HIS . 34471 1 148 190 THR . 34471 1 149 191 SER . 34471 1 150 192 ASP . 34471 1 151 193 ASN . 34471 1 152 194 ILE . 34471 1 153 195 THR . 34471 1 154 196 VAL . 34471 1 155 197 GLY . 34471 1 156 198 ILE . 34471 1 157 199 ASP . 34471 1 158 200 GLY . 34471 1 159 201 THR . 34471 1 160 202 ASP . 34471 1 161 203 ILE . 34471 1 162 204 ALA . 34471 1 163 205 PHE . 34471 1 164 206 GLY . 34471 1 165 207 GLY . 34471 1 166 208 CYS . 34471 1 167 209 LEU . 34471 1 168 210 ILE . 34471 1 169 211 LYS . 34471 1 170 212 ASP . 34471 1 171 213 SER . 34471 1 172 214 LYS . 34471 1 173 215 ALA . 34471 1 174 216 LYS . 34471 1 175 217 SER . 34471 1 176 218 LEU . 34471 1 177 219 GLY . 34471 1 178 220 ASN . 34471 1 179 221 LEU . 34471 1 180 222 GLY . 34471 1 181 223 ASP . 34471 1 182 224 ALA . 34471 1 183 225 ASP . 34471 1 184 226 THR . 34471 1 185 227 GLU . 34471 1 186 228 HIS . 34471 1 187 229 TYR . 34471 1 188 230 ALA . 34471 1 189 231 ALA . 34471 1 190 232 SER . 34471 1 191 233 ALA . 34471 1 192 234 ARG . 34471 1 193 235 ALA . 34471 1 194 236 PHE . 34471 1 195 237 GLY . 34471 1 196 238 ALA . 34471 1 197 239 ALA . 34471 1 198 240 PHE . 34471 1 199 241 PRO . 34471 1 200 242 LYS . 34471 1 201 243 ALA . 34471 1 202 244 SER . 34471 1 203 245 MET . 34471 1 204 246 ILE . 34471 1 205 247 VAL . 34471 1 206 248 MET . 34471 1 207 249 SER . 34471 1 208 250 HIS . 34471 1 209 251 SER . 34471 1 210 252 ALA . 34471 1 211 253 PRO . 34471 1 212 254 ASP . 34471 1 213 255 SER . 34471 1 214 256 ARG . 34471 1 215 257 ALA . 34471 1 216 258 ALA . 34471 1 217 259 ILE . 34471 1 218 260 THR . 34471 1 219 261 HIS . 34471 1 220 262 THR . 34471 1 221 263 ALA . 34471 1 222 264 ARG . 34471 1 223 265 MET . 34471 1 224 266 ALA . 34471 1 225 267 ASP . 34471 1 226 268 LYS . 34471 1 227 269 LEU . 34471 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 . ASP 1 1 34471 1 . GLN 2 2 34471 1 . ARG 3 3 34471 1 . PHE 4 4 34471 1 . GLY 5 5 34471 1 . ASP 6 6 34471 1 . LEU 7 7 34471 1 . VAL 8 8 34471 1 . PHE 9 9 34471 1 . ARG 10 10 34471 1 . GLN 11 11 34471 1 . LEU 12 12 34471 1 . ALA 13 13 34471 1 . PRO 14 14 34471 1 . ASN 15 15 34471 1 . VAL 16 16 34471 1 . TRP 17 17 34471 1 . GLN 18 18 34471 1 . HIS 19 19 34471 1 . THR 20 20 34471 1 . SER 21 21 34471 1 . TYR 22 22 34471 1 . LEU 23 23 34471 1 . ASP 24 24 34471 1 . MET 25 25 34471 1 . PRO 26 26 34471 1 . GLY 27 27 34471 1 . PHE 28 28 34471 1 . GLY 29 29 34471 1 . ALA 30 30 34471 1 . VAL 31 31 34471 1 . ALA 32 32 34471 1 . SER 33 33 34471 1 . ASN 34 34 34471 1 . GLY 35 35 34471 1 . LEU 36 36 34471 1 . ILE 37 37 34471 1 . VAL 38 38 34471 1 . ARG 39 39 34471 1 . ASP 40 40 34471 1 . GLY 41 41 34471 1 . GLY 42 42 34471 1 . ARG 43 43 34471 1 . VAL 44 44 34471 1 . LEU 45 45 34471 1 . VAL 46 46 34471 1 . VAL 47 47 34471 1 . ASP 48 48 34471 1 . THR 49 49 34471 1 . ALA 50 50 34471 1 . TRP 51 51 34471 1 . THR 52 52 34471 1 . ASP 53 53 34471 1 . ASP 54 54 34471 1 . GLN 55 55 34471 1 . THR 56 56 34471 1 . ALA 57 57 34471 1 . GLN 58 58 34471 1 . ILE 59 59 34471 1 . LEU 60 60 34471 1 . ASN 61 61 34471 1 . TRP 62 62 34471 1 . ILE 63 63 34471 1 . LYS 64 64 34471 1 . GLN 65 65 34471 1 . GLU 66 66 34471 1 . ILE 67 67 34471 1 . ASN 68 68 34471 1 . LEU 69 69 34471 1 . PRO 70 70 34471 1 . VAL 71 71 34471 1 . ALA 72 72 34471 1 . LEU 73 73 34471 1 . ALA 74 74 34471 1 . VAL 75 75 34471 1 . VAL 76 76 34471 1 . THR 77 77 34471 1 . HIS 78 78 34471 1 . ALA 79 79 34471 1 . HIS 80 80 34471 1 . GLN 81 81 34471 1 . ASP 82 82 34471 1 . LYS 83 83 34471 1 . MET 84 84 34471 1 . GLY 85 85 34471 1 . GLY 86 86 34471 1 . MET 87 87 34471 1 . ASP 88 88 34471 1 . ALA 89 89 34471 1 . LEU 90 90 34471 1 . HIS 91 91 34471 1 . ALA 92 92 34471 1 . ALA 93 93 34471 1 . GLY 94 94 34471 1 . ILE 95 95 34471 1 . ALA 96 96 34471 1 . THR 97 97 34471 1 . TYR 98 98 34471 1 . ALA 99 99 34471 1 . ASN 100 100 34471 1 . ALA 101 101 34471 1 . LEU 102 102 34471 1 . SER 103 103 34471 1 . ASN 104 104 34471 1 . GLN 105 105 34471 1 . LEU 106 106 34471 1 . ALA 107 107 34471 1 . PRO 108 108 34471 1 . GLN 109 109 34471 1 . GLU 110 110 34471 1 . GLY 111 111 34471 1 . MET 112 112 34471 1 . VAL 113 113 34471 1 . ALA 114 114 34471 1 . ALA 115 115 34471 1 . GLN 116 116 34471 1 . HIS 117 117 34471 1 . SER 118 118 34471 1 . LEU 119 119 34471 1 . THR 120 120 34471 1 . PHE 121 121 34471 1 . ALA 122 122 34471 1 . ALA 123 123 34471 1 . ASN 124 124 34471 1 . GLY 125 125 34471 1 . TRP 126 126 34471 1 . VAL 127 127 34471 1 . GLU 128 128 34471 1 . PRO 129 129 34471 1 . ALA 130 130 34471 1 . THR 131 131 34471 1 . ALA 132 132 34471 1 . PRO 133 133 34471 1 . ASN 134 134 34471 1 . PHE 135 135 34471 1 . GLY 136 136 34471 1 . PRO 137 137 34471 1 . LEU 138 138 34471 1 . LYS 139 139 34471 1 . VAL 140 140 34471 1 . PHE 141 141 34471 1 . TYR 142 142 34471 1 . PRO 143 143 34471 1 . GLY 144 144 34471 1 . PRO 145 145 34471 1 . GLY 146 146 34471 1 . HIS 147 147 34471 1 . THR 148 148 34471 1 . SER 149 149 34471 1 . ASP 150 150 34471 1 . ASN 151 151 34471 1 . ILE 152 152 34471 1 . THR 153 153 34471 1 . VAL 154 154 34471 1 . GLY 155 155 34471 1 . ILE 156 156 34471 1 . ASP 157 157 34471 1 . GLY 158 158 34471 1 . THR 159 159 34471 1 . ASP 160 160 34471 1 . ILE 161 161 34471 1 . ALA 162 162 34471 1 . PHE 163 163 34471 1 . GLY 164 164 34471 1 . GLY 165 165 34471 1 . CYS 166 166 34471 1 . LEU 167 167 34471 1 . ILE 168 168 34471 1 . LYS 169 169 34471 1 . ASP 170 170 34471 1 . SER 171 171 34471 1 . LYS 172 172 34471 1 . ALA 173 173 34471 1 . LYS 174 174 34471 1 . SER 175 175 34471 1 . LEU 176 176 34471 1 . GLY 177 177 34471 1 . ASN 178 178 34471 1 . LEU 179 179 34471 1 . GLY 180 180 34471 1 . ASP 181 181 34471 1 . ALA 182 182 34471 1 . ASP 183 183 34471 1 . THR 184 184 34471 1 . GLU 185 185 34471 1 . HIS 186 186 34471 1 . TYR 187 187 34471 1 . ALA 188 188 34471 1 . ALA 189 189 34471 1 . SER 190 190 34471 1 . ALA 191 191 34471 1 . ARG 192 192 34471 1 . ALA 193 193 34471 1 . PHE 194 194 34471 1 . GLY 195 195 34471 1 . ALA 196 196 34471 1 . ALA 197 197 34471 1 . PHE 198 198 34471 1 . PRO 199 199 34471 1 . LYS 200 200 34471 1 . ALA 201 201 34471 1 . SER 202 202 34471 1 . MET 203 203 34471 1 . ILE 204 204 34471 1 . VAL 205 205 34471 1 . MET 206 206 34471 1 . SER 207 207 34471 1 . HIS 208 208 34471 1 . SER 209 209 34471 1 . ALA 210 210 34471 1 . PRO 211 211 34471 1 . ASP 212 212 34471 1 . SER 213 213 34471 1 . ARG 214 214 34471 1 . ALA 215 215 34471 1 . ALA 216 216 34471 1 . ILE 217 217 34471 1 . THR 218 218 34471 1 . HIS 219 219 34471 1 . THR 220 220 34471 1 . ALA 221 221 34471 1 . ARG 222 222 34471 1 . MET 223 223 34471 1 . ALA 224 224 34471 1 . ASP 225 225 34471 1 . LYS 226 226 34471 1 . LEU 227 227 34471 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 34471 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 34471 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 34471 2 ZN 'Three letter code' 34471 2 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 ZN $chem_comp_ZN 34471 2 stop_ save_ save_entity_MRI _Entity.Sf_category entity _Entity.Sf_framecode entity_MRI _Entity.Entry_ID 34471 _Entity.ID 3 _Entity.BMRB_code MRI _Entity.Name entity_MRI _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MRI _Entity.Nonpolymer_comp_label $chem_comp_MRI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 302.236 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one BMRB 34471 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one BMRB 34471 3 MRI 'Three letter code' 34471 3 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 MRI $chem_comp_MRI 34471 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34471 _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 . 573 . . 'Klebsiella pneumoniae' . . . . . Klebsiella pneumoniae . . . . . . . . . . . . ; blaNDM-1, bla NDM-1, blaNDM-1_1, blaNDM-1_2, blaNDM-1_3, blaNDM1, NDM-1, BANRA_05884, C3483_29595, C7V41_28630, D647_p47098, EC13450_007, FAQ72_26810, FAQ97_27095, FAS39_27275, NCTC13443_00040, p2146_00143, pCRE380_21, PMK1_ndm00067, PMK1_ndm00076, PMK1_ndm00085, pN11x00042NDM_090, pNDM-SX04_5, pNDM10469_138, SAMEA3531848_05178, TR3_031, TR4_031 ; 34471 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34471 _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' . . 562 Escherichia coli . . . . . . . . . . 34471 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MRI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MRI _Chem_comp.Entry_ID 34471 _Chem_comp.ID MRI _Chem_comp.Provenance PDB _Chem_comp.Name 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MRI _Chem_comp.PDB_code MRI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-10-02 _Chem_comp.Modified_date 2015-10-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MRI _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms Morin _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H10 O7' _Chem_comp.Formula_weight 302.236 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5AUY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H InChI InChI 1.03 34471 MRI Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 SMILES CACTVS 3.385 34471 MRI Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 SMILES_CANONICAL CACTVS 3.385 34471 MRI YXOLAZRVSSWPPT-UHFFFAOYSA-N InChIKey InChI 1.03 34471 MRI c1cc(c(cc1O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O SMILES 'OpenEye OEToolkits' 1.9.2 34471 MRI c1cc(c(cc1O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.9.2 34471 MRI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.9.2 34471 MRI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OAB OAB OAB O1 . O . . N 0 . . . 1 no no . . . . -21.305 . 1.702 . -11.058 . -0.957 2.515 0.249 1 . 34471 MRI CAM CAM CAM C1 . C . . N 0 . . . 1 no no . . . . -22.274 . 2.562 . -10.620 . -0.096 1.470 0.106 2 . 34471 MRI CAN CAN CAN C2 . C . . N 0 . . . 1 no no . . . . -23.397 . 2.763 . -11.416 . 1.303 1.685 0.167 3 . 34471 MRI OAD OAD OAD O2 . O . . N 0 . . . 1 no no . . . . -23.536 . 2.177 . -12.494 . 1.767 2.800 0.346 4 . 34471 MRI CAI CAI CAI C3 . C . . N 0 . . . 1 yes no . . . . -24.377 . 3.637 . -10.946 . 2.177 0.511 0.005 5 . 34471 MRI CAO CAO CAO C4 . C . . N 0 . . . 1 yes no . . . . -25.542 . 3.874 . -11.673 . 3.572 0.632 0.052 6 . 34471 MRI OAC OAC OAC O3 . O . . N 0 . . . 1 no no . . . . -25.671 . 3.219 . -12.856 . 4.147 1.846 0.249 7 . 34471 MRI CAS CAS CAS C5 . C . . N 0 . . . 1 yes no . . . . -26.532 . 4.736 . -11.222 . 4.358 -0.494 -0.103 8 . 34471 MRI CAR CAR CAR C6 . C . . N 0 . . . 1 yes no . . . . -26.356 . 5.379 . -10.009 . 3.767 -1.737 -0.305 9 . 34471 MRI OAF OAF OAF O4 . O . . N 0 . . . 1 no no . . . . -27.314 . 6.227 . -9.551 . 4.549 -2.836 -0.456 10 . 34471 MRI CAP CAP CAP C7 . C . . N 0 . . . 1 yes no . . . . -25.201 . 5.159 . -9.267 . 2.388 -1.864 -0.352 11 . 34471 MRI CAJ CAJ CAJ C8 . C . . N 0 . . . 1 yes no . . . . -24.216 . 4.293 . -9.734 . 1.582 -0.746 -0.198 12 . 34471 MRI OAA OAA OAA O5 . O . . N 0 . . . 1 no no . . . . -23.084 . 4.074 . -8.996 . 0.237 -0.854 -0.241 13 . 34471 MRI CAK CAK CAK C9 . C . . N 0 . . . 1 no no . . . . -22.098 . 3.206 . -9.395 . -0.573 0.208 -0.090 14 . 34471 MRI CAL CAL CAL C10 . C . . N 0 . . . 1 yes no . . . . -21.008 . 3.112 . -8.506 . -2.030 0.001 -0.144 15 . 34471 MRI CAT CAT CAT C11 . C . . N 0 . . . 1 yes no . . . . -20.823 . 4.194 . -7.646 . -2.805 0.700 -1.074 16 . 34471 MRI CAV CAV CAV C12 . C . . N 0 . . . 1 yes no . . . . -19.782 . 4.202 . -6.720 . -4.166 0.503 -1.122 17 . 34471 MRI CAW CAW CAW C13 . C . . N 0 . . . 1 yes no . . . . -18.900 . 3.136 . -6.629 . -4.776 -0.390 -0.247 18 . 34471 MRI OAG OAG OAG O6 . O . . N 0 . . . 1 no no . . . . -17.883 . 3.169 . -5.714 . -6.120 -0.578 -0.301 19 . 34471 MRI CAU CAU CAU C14 . C . . N 0 . . . 1 yes no . . . . -19.066 . 2.042 . -7.468 . -4.017 -1.089 0.680 20 . 34471 MRI CAQ CAQ CAQ C15 . C . . N 0 . . . 1 yes no . . . . -20.110 . 2.038 . -8.392 . -2.647 -0.904 0.734 21 . 34471 MRI OAE OAE OAE O7 . O . . N 0 . . . 1 no no . . . . -20.272 . 0.974 . -9.220 . -1.902 -1.591 1.637 22 . 34471 MRI H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -21.559 . 1.339 . -11.898 . -0.522 3.368 0.383 23 . 34471 MRI H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -24.906 . 2.675 . -13.002 . 4.331 2.330 -0.567 24 . 34471 MRI H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -27.424 . 4.902 . -11.807 . 5.434 -0.408 -0.068 25 . 34471 MRI H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -27.046 . 6.585 . -8.713 . 4.758 -3.288 0.373 26 . 34471 MRI H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -25.067 . 5.664 . -8.322 . 1.941 -2.834 -0.509 27 . 34471 MRI H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -21.496 . 5.037 . -7.698 . -2.335 1.395 -1.755 28 . 34471 MRI H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -19.660 . 5.051 . -6.064 . -4.764 1.045 -1.841 29 . 34471 MRI H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -17.919 . 3.985 . -5.229 . -6.394 -1.284 -0.902 30 . 34471 MRI H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -18.392 . 1.201 . -7.405 . -4.495 -1.782 1.356 31 . 34471 MRI H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -19.602 . 0.325 . -9.037 . -1.864 -1.179 2.511 32 . 34471 MRI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OAC CAO no N 1 . 34471 MRI 2 . DOUB OAD CAN no N 2 . 34471 MRI 3 . DOUB CAO CAS yes N 3 . 34471 MRI 4 . SING CAO CAI yes N 4 . 34471 MRI 5 . SING CAN CAI no N 5 . 34471 MRI 6 . SING CAN CAM no N 6 . 34471 MRI 7 . SING CAS CAR yes N 7 . 34471 MRI 8 . SING OAB CAM no N 8 . 34471 MRI 9 . DOUB CAI CAJ yes N 9 . 34471 MRI 10 . DOUB CAM CAK no N 10 . 34471 MRI 11 . SING CAR OAF no N 11 . 34471 MRI 12 . DOUB CAR CAP yes N 12 . 34471 MRI 13 . SING CAJ CAP yes N 13 . 34471 MRI 14 . SING CAJ OAA no N 14 . 34471 MRI 15 . SING CAK OAA no N 15 . 34471 MRI 16 . SING CAK CAL no N 16 . 34471 MRI 17 . SING OAE CAQ no N 17 . 34471 MRI 18 . DOUB CAL CAQ yes N 18 . 34471 MRI 19 . SING CAL CAT yes N 19 . 34471 MRI 20 . SING CAQ CAU yes N 20 . 34471 MRI 21 . DOUB CAT CAV yes N 21 . 34471 MRI 22 . DOUB CAU CAW yes N 22 . 34471 MRI 23 . SING CAV CAW yes N 23 . 34471 MRI 24 . SING CAW OAG no N 24 . 34471 MRI 25 . SING OAB H1 no N 25 . 34471 MRI 26 . SING OAC H2 no N 26 . 34471 MRI 27 . SING CAS H3 no N 27 . 34471 MRI 28 . SING OAF H4 no N 28 . 34471 MRI 29 . SING CAP H5 no N 29 . 34471 MRI 30 . SING CAT H6 no N 30 . 34471 MRI 31 . SING CAV H7 no N 31 . 34471 MRI 32 . SING OAG H8 no N 32 . 34471 MRI 33 . SING CAU H9 no N 33 . 34471 MRI 34 . SING OAE H10 no N 34 . 34471 MRI stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 34471 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 34471 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 34471 ZN [Zn++] SMILES CACTVS 3.341 34471 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 34471 ZN [Zn+2] SMILES ACDLabs 10.04 34471 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 34471 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34471 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 34471 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34471 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34471 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34471 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '320 uM [U-13C; U-15N] NDM-1, 1280 uM morin, 0.1 mM Bis-tris, 150 mM sodium chloride, 2.5 % DMSO, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 NDM-1 '[U-13C; U-15N]' . . 1 $entity_1 . . 320 . . uM . . . . 34471 1 2 morin 'natural abundance' . . . . . . 1280 . . uM . . . . 34471 1 3 Bis-tris 'natural abundance' . . . . . . 0.1 . . mM . . . . 34471 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34471 1 5 DMSO 'natural abundance' . . . . . . 2.5 . . % . . . . 34471 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 34471 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 150 . mM 34471 1 pH 7.0 0.05 pH 34471 1 pressure 1 . atm 34471 1 temperature 293 . K 34471 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34471 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34471 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34471 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34471 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34471 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34471 2 . 'data analysis' 34471 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34471 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 34471 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34471 3 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 34471 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34471 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34471 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 34471 1 2 NMR_spectrometer_2 Bruker 'AVANCE II' . 600 . . . 34471 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34471 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34471 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34471 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34471 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34471 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34471 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34471 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34471 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 34471 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'carbonyl carbon' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34471 1 H 1 DSS protons . . . . ppm 0.000 internal indirect 1.0 . . . . . 34471 1 N 15 DSS nitrogen . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34471 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 34471 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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 HSQC' . . . 34471 1 2 '2D 1H-15N HSQC' . . . 34471 1 3 '3D HNCO' . . . 34471 1 4 '3D HNCA' . . . 34471 1 5 '3D HNCACB' . . . 34471 1 6 '3D HN(CO)CA' . . . 34471 1 7 '3D HN(COCA)CB' . . . 34471 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 1 1 ASP C C 13 176.213 . . . . . . . A 43 ASP C . 34471 1 2 . 1 . 1 1 1 ASP CA C 13 54.613 . . . . . . . A 43 ASP CA . 34471 1 3 . 1 . 1 1 1 ASP CB C 13 41.144 . . . . . . . A 43 ASP CB . 34471 1 4 . 1 . 1 2 2 GLN H H 1 9.184 . . . . . . . A 44 GLN H . 34471 1 5 . 1 . 1 2 2 GLN C C 13 175.016 . . . . . . . A 44 GLN C . 34471 1 6 . 1 . 1 2 2 GLN CA C 13 54.623 . . . . . . . A 44 GLN CA . 34471 1 7 . 1 . 1 2 2 GLN CB C 13 30.797 . . . . . . . A 44 GLN CB . 34471 1 8 . 1 . 1 2 2 GLN N N 15 121.872 . . . . . . . A 44 GLN N . 34471 1 9 . 1 . 1 3 3 ARG H H 1 8.857 . . . . . . . A 45 ARG H . 34471 1 10 . 1 . 1 3 3 ARG C C 13 176.146 . . . . . . . A 45 ARG C . 34471 1 11 . 1 . 1 3 3 ARG CA C 13 55.550 . . . . . . . A 45 ARG CA . 34471 1 12 . 1 . 1 3 3 ARG CB C 13 30.822 . . . . . . . A 45 ARG CB . 34471 1 13 . 1 . 1 3 3 ARG N N 15 124.823 . . . . . . . A 45 ARG N . 34471 1 14 . 1 . 1 4 4 PHE H H 1 8.724 . . . . . . . A 46 PHE H . 34471 1 15 . 1 . 1 4 4 PHE C C 13 174.507 . . . . . . . A 46 PHE C . 34471 1 16 . 1 . 1 4 4 PHE CA C 13 57.295 . . . . . . . A 46 PHE CA . 34471 1 17 . 1 . 1 4 4 PHE CB C 13 41.244 . . . . . . . A 46 PHE CB . 34471 1 18 . 1 . 1 4 4 PHE N N 15 127.693 . . . . . . . A 46 PHE N . 34471 1 19 . 1 . 1 5 5 GLY H H 1 8.677 . . . . . . . A 47 GLY H . 34471 1 20 . 1 . 1 5 5 GLY C C 13 175.234 . . . . . . . A 47 GLY C . 34471 1 21 . 1 . 1 5 5 GLY CA C 13 46.770 . . . . . . . A 47 GLY CA . 34471 1 22 . 1 . 1 5 5 GLY N N 15 116.063 . . . . . . . A 47 GLY N . 34471 1 23 . 1 . 1 6 6 ASP H H 1 9.307 . . . . . . . A 48 ASP H . 34471 1 24 . 1 . 1 6 6 ASP C C 13 175.453 . . . . . . . A 48 ASP C . 34471 1 25 . 1 . 1 6 6 ASP CA C 13 54.649 . . . . . . . A 48 ASP CA . 34471 1 26 . 1 . 1 6 6 ASP CB C 13 41.165 . . . . . . . A 48 ASP CB . 34471 1 27 . 1 . 1 6 6 ASP N N 15 126.614 . . . . . . . A 48 ASP N . 34471 1 28 . 1 . 1 7 7 LEU H H 1 8.473 . . . . . . . A 49 LEU H . 34471 1 29 . 1 . 1 7 7 LEU C C 13 176.688 . . . . . . . A 49 LEU C . 34471 1 30 . 1 . 1 7 7 LEU CA C 13 54.143 . . . . . . . A 49 LEU CA . 34471 1 31 . 1 . 1 7 7 LEU CB C 13 45.679 . . . . . . . A 49 LEU CB . 34471 1 32 . 1 . 1 7 7 LEU N N 15 123.765 . . . . . . . A 49 LEU N . 34471 1 33 . 1 . 1 8 8 VAL H H 1 8.120 . . . . . . . A 50 VAL H . 34471 1 34 . 1 . 1 8 8 VAL CA C 13 60.854 . . . . . . . A 50 VAL CA . 34471 1 35 . 1 . 1 8 8 VAL CB C 13 35.703 . . . . . . . A 50 VAL CB . 34471 1 36 . 1 . 1 8 8 VAL N N 15 119.031 . . . . . . . A 50 VAL N . 34471 1 37 . 1 . 1 9 9 PHE H H 1 8.890 . . . . . . . A 51 PHE H . 34471 1 38 . 1 . 1 9 9 PHE C C 13 173.755 . . . . . . . A 51 PHE C . 34471 1 39 . 1 . 1 9 9 PHE CA C 13 55.976 . . . . . . . A 51 PHE CA . 34471 1 40 . 1 . 1 9 9 PHE CB C 13 43.049 . . . . . . . A 51 PHE CB . 34471 1 41 . 1 . 1 9 9 PHE N N 15 122.853 . . . . . . . A 51 PHE N . 34471 1 42 . 1 . 1 10 10 ARG H H 1 8.592 . . . . . . . A 52 ARG H . 34471 1 43 . 1 . 1 10 10 ARG C C 13 175.016 . . . . . . . A 52 ARG C . 34471 1 44 . 1 . 1 10 10 ARG CA C 13 54.441 . . . . . . . A 52 ARG CA . 34471 1 45 . 1 . 1 10 10 ARG CB C 13 29.706 . . . . . . . A 52 ARG CB . 34471 1 46 . 1 . 1 10 10 ARG N N 15 120.881 . . . . . . . A 52 ARG N . 34471 1 47 . 1 . 1 11 11 GLN H H 1 9.654 . . . . . . . A 53 GLN H . 34471 1 48 . 1 . 1 11 11 GLN C C 13 175.217 . . . . . . . A 53 GLN C . 34471 1 49 . 1 . 1 11 11 GLN CA C 13 57.264 . . . . . . . A 53 GLN CA . 34471 1 50 . 1 . 1 11 11 GLN N N 15 130.304 . . . . . . . A 53 GLN N . 34471 1 51 . 1 . 1 12 12 LEU H H 1 8.854 . . . . . . . A 54 LEU H . 34471 1 52 . 1 . 1 12 12 LEU C C 13 175.536 . . . . . . . A 54 LEU C . 34471 1 53 . 1 . 1 12 12 LEU CA C 13 54.798 . . . . . . . A 54 LEU CA . 34471 1 54 . 1 . 1 12 12 LEU CB C 13 43.579 . . . . . . . A 54 LEU CB . 34471 1 55 . 1 . 1 12 12 LEU N N 15 127.573 . . . . . . . A 54 LEU N . 34471 1 56 . 1 . 1 13 13 ALA H H 1 8.361 . . . . . . . A 55 ALA H . 34471 1 57 . 1 . 1 13 13 ALA CA C 13 50.009 . . . . . . . A 55 ALA CA . 34471 1 58 . 1 . 1 13 13 ALA CB C 13 18.852 . . . . . . . A 55 ALA CB . 34471 1 59 . 1 . 1 13 13 ALA N N 15 121.657 . . . . . . . A 55 ALA N . 34471 1 60 . 1 . 1 15 15 ASN C C 13 173.886 . . . . . . . A 57 ASN C . 34471 1 61 . 1 . 1 15 15 ASN CA C 13 52.391 . . . . . . . A 57 ASN CA . 34471 1 62 . 1 . 1 16 16 VAL H H 1 7.082 . . . . . . . A 58 VAL H . 34471 1 63 . 1 . 1 16 16 VAL C C 13 173.807 . . . . . . . A 58 VAL C . 34471 1 64 . 1 . 1 16 16 VAL CA C 13 61.483 . . . . . . . A 58 VAL CA . 34471 1 65 . 1 . 1 16 16 VAL N N 15 115.897 . . . . . . . A 58 VAL N . 34471 1 66 . 1 . 1 17 17 TRP H H 1 9.990 . . . . . . . A 59 TRP H . 34471 1 67 . 1 . 1 17 17 TRP C C 13 173.540 . . . . . . . A 59 TRP C . 34471 1 68 . 1 . 1 17 17 TRP CA C 13 56.867 . . . . . . . A 59 TRP CA . 34471 1 69 . 1 . 1 17 17 TRP N N 15 128.068 . . . . . . . A 59 TRP N . 34471 1 70 . 1 . 1 18 18 GLN H H 1 9.737 . . . . . . . A 60 GLN H . 34471 1 71 . 1 . 1 18 18 GLN C C 13 176.195 . . . . . . . A 60 GLN C . 34471 1 72 . 1 . 1 18 18 GLN CA C 13 53.806 . . . . . . . A 60 GLN CA . 34471 1 73 . 1 . 1 18 18 GLN N N 15 122.596 . . . . . . . A 60 GLN N . 34471 1 74 . 1 . 1 19 19 HIS H H 1 8.152 . . . . . . . A 61 HIS H . 34471 1 75 . 1 . 1 19 19 HIS C C 13 173.624 . . . . . . . A 61 HIS C . 34471 1 76 . 1 . 1 19 19 HIS CA C 13 53.115 . . . . . . . A 61 HIS CA . 34471 1 77 . 1 . 1 19 19 HIS CB C 13 34.960 . . . . . . . A 61 HIS CB . 34471 1 78 . 1 . 1 19 19 HIS N N 15 127.247 . . . . . . . A 61 HIS N . 34471 1 79 . 1 . 1 20 20 THR H H 1 8.613 . . . . . . . A 62 THR H . 34471 1 80 . 1 . 1 20 20 THR C C 13 171.756 . . . . . . . A 62 THR C . 34471 1 81 . 1 . 1 20 20 THR CA C 13 61.734 . . . . . . . A 62 THR CA . 34471 1 82 . 1 . 1 20 20 THR CB C 13 71.286 . . . . . . . A 62 THR CB . 34471 1 83 . 1 . 1 20 20 THR N N 15 118.182 . . . . . . . A 62 THR N . 34471 1 84 . 1 . 1 21 21 SER H H 1 8.560 . . . . . . . A 63 SER H . 34471 1 85 . 1 . 1 21 21 SER C C 13 173.723 . . . . . . . A 63 SER C . 34471 1 86 . 1 . 1 21 21 SER CA C 13 55.941 . . . . . . . A 63 SER CA . 34471 1 87 . 1 . 1 21 21 SER CB C 13 66.988 . . . . . . . A 63 SER CB . 34471 1 88 . 1 . 1 21 21 SER N N 15 118.549 . . . . . . . A 63 SER N . 34471 1 89 . 1 . 1 22 22 TYR H H 1 9.193 . . . . . . . A 64 TYR H . 34471 1 90 . 1 . 1 22 22 TYR C C 13 174.999 . . . . . . . A 64 TYR C . 34471 1 91 . 1 . 1 22 22 TYR CA C 13 57.208 . . . . . . . A 64 TYR CA . 34471 1 92 . 1 . 1 22 22 TYR CB C 13 42.391 . . . . . . . A 64 TYR CB . 34471 1 93 . 1 . 1 22 22 TYR N N 15 118.549 . . . . . . . A 64 TYR N . 34471 1 94 . 1 . 1 23 23 LEU H H 1 7.920 . . . . . . . A 65 LEU H . 34471 1 95 . 1 . 1 23 23 LEU C C 13 175.363 . . . . . . . A 65 LEU C . 34471 1 96 . 1 . 1 23 23 LEU CA C 13 53.048 . . . . . . . A 65 LEU CA . 34471 1 97 . 1 . 1 23 23 LEU CB C 13 43.282 . . . . . . . A 65 LEU CB . 34471 1 98 . 1 . 1 23 23 LEU N N 15 123.984 . . . . . . . A 65 LEU N . 34471 1 99 . 1 . 1 24 24 ASP H H 1 8.223 . . . . . . . A 66 ASP H . 34471 1 100 . 1 . 1 24 24 ASP C C 13 175.355 . . . . . . . A 66 ASP C . 34471 1 101 . 1 . 1 24 24 ASP CA C 13 54.031 . . . . . . . A 66 ASP CA . 34471 1 102 . 1 . 1 24 24 ASP CB C 13 40.712 . . . . . . . A 66 ASP CB . 34471 1 103 . 1 . 1 24 24 ASP N N 15 126.272 . . . . . . . A 66 ASP N . 34471 1 104 . 1 . 1 25 25 MET H H 1 8.403 . . . . . . . A 67 MET H . 34471 1 105 . 1 . 1 25 25 MET CA C 13 51.938 . . . . . . . A 67 MET CA . 34471 1 106 . 1 . 1 25 25 MET CB C 13 34.042 . . . . . . . A 67 MET CB . 34471 1 107 . 1 . 1 25 25 MET N N 15 125.485 . . . . . . . A 67 MET N . 34471 1 108 . 1 . 1 26 26 PRO C C 13 176.534 . . . . . . . A 68 PRO C . 34471 1 109 . 1 . 1 26 26 PRO CA C 13 60.856 . . . . . . . A 68 PRO CA . 34471 1 110 . 1 . 1 26 26 PRO CB C 13 32.078 . . . . . . . A 68 PRO CB . 34471 1 111 . 1 . 1 27 27 GLY H H 1 8.489 . . . . . . . A 69 GLY H . 34471 1 112 . 1 . 1 27 27 GLY C C 13 174.122 . . . . . . . A 69 GLY C . 34471 1 113 . 1 . 1 27 27 GLY CA C 13 45.071 . . . . . . . A 69 GLY CA . 34471 1 114 . 1 . 1 27 27 GLY N N 15 113.398 . . . . . . . A 69 GLY N . 34471 1 115 . 1 . 1 28 28 PHE H H 1 8.171 . . . . . . . A 70 PHE H . 34471 1 116 . 1 . 1 28 28 PHE C C 13 175.923 . . . . . . . A 70 PHE C . 34471 1 117 . 1 . 1 28 28 PHE CA C 13 58.467 . . . . . . . A 70 PHE CA . 34471 1 118 . 1 . 1 28 28 PHE CB C 13 41.561 . . . . . . . A 70 PHE CB . 34471 1 119 . 1 . 1 28 28 PHE N N 15 118.409 . . . . . . . A 70 PHE N . 34471 1 120 . 1 . 1 29 29 GLY H H 1 8.242 . . . . . . . A 71 GLY H . 34471 1 121 . 1 . 1 29 29 GLY C C 13 172.585 . . . . . . . A 71 GLY C . 34471 1 122 . 1 . 1 29 29 GLY CA C 13 44.255 . . . . . . . A 71 GLY CA . 34471 1 123 . 1 . 1 29 29 GLY N N 15 108.933 . . . . . . . A 71 GLY N . 34471 1 124 . 1 . 1 30 30 ALA H H 1 8.186 . . . . . . . A 72 ALA H . 34471 1 125 . 1 . 1 30 30 ALA C C 13 177.921 . . . . . . . A 72 ALA C . 34471 1 126 . 1 . 1 30 30 ALA CA C 13 52.036 . . . . . . . A 72 ALA CA . 34471 1 127 . 1 . 1 30 30 ALA CB C 13 18.680 . . . . . . . A 72 ALA CB . 34471 1 128 . 1 . 1 30 30 ALA N N 15 123.760 . . . . . . . A 72 ALA N . 34471 1 129 . 1 . 1 31 31 VAL H H 1 8.743 . . . . . . . A 73 VAL H . 34471 1 130 . 1 . 1 31 31 VAL C C 13 175.407 . . . . . . . A 73 VAL C . 34471 1 131 . 1 . 1 31 31 VAL CA C 13 62.164 . . . . . . . A 73 VAL CA . 34471 1 132 . 1 . 1 31 31 VAL CB C 13 33.097 . . . . . . . A 73 VAL CB . 34471 1 133 . 1 . 1 31 31 VAL N N 15 125.989 . . . . . . . A 73 VAL N . 34471 1 134 . 1 . 1 32 32 ALA H H 1 8.614 . . . . . . . A 74 ALA H . 34471 1 135 . 1 . 1 32 32 ALA C C 13 178.683 . . . . . . . A 74 ALA C . 34471 1 136 . 1 . 1 32 32 ALA CA C 13 51.194 . . . . . . . A 74 ALA CA . 34471 1 137 . 1 . 1 32 32 ALA CB C 13 20.707 . . . . . . . A 74 ALA CB . 34471 1 138 . 1 . 1 32 32 ALA N N 15 129.350 . . . . . . . A 74 ALA N . 34471 1 139 . 1 . 1 33 33 SER H H 1 9.033 . . . . . . . A 75 SER H . 34471 1 140 . 1 . 1 33 33 SER C C 13 174.469 . . . . . . . A 75 SER C . 34471 1 141 . 1 . 1 33 33 SER CA C 13 57.426 . . . . . . . A 75 SER CA . 34471 1 142 . 1 . 1 33 33 SER N N 15 114.444 . . . . . . . A 75 SER N . 34471 1 143 . 1 . 1 34 34 ASN H H 1 9.140 . . . . . . . A 76 ASN H . 34471 1 144 . 1 . 1 34 34 ASN C C 13 175.069 . . . . . . . A 76 ASN C . 34471 1 145 . 1 . 1 34 34 ASN CA C 13 50.735 . . . . . . . A 76 ASN CA . 34471 1 146 . 1 . 1 34 34 ASN N N 15 129.322 . . . . . . . A 76 ASN N . 34471 1 147 . 1 . 1 35 35 GLY H H 1 7.942 . . . . . . . A 77 GLY H . 34471 1 148 . 1 . 1 35 35 GLY C C 13 173.756 . . . . . . . A 77 GLY C . 34471 1 149 . 1 . 1 35 35 GLY CA C 13 42.825 . . . . . . . A 77 GLY CA . 34471 1 150 . 1 . 1 35 35 GLY N N 15 108.153 . . . . . . . A 77 GLY N . 34471 1 151 . 1 . 1 36 36 LEU H H 1 8.850 . . . . . . . A 78 LEU H . 34471 1 152 . 1 . 1 36 36 LEU C C 13 175.659 . . . . . . . A 78 LEU C . 34471 1 153 . 1 . 1 36 36 LEU CA C 13 52.864 . . . . . . . A 78 LEU CA . 34471 1 154 . 1 . 1 36 36 LEU CB C 13 48.181 . . . . . . . A 78 LEU CB . 34471 1 155 . 1 . 1 36 36 LEU N N 15 116.151 . . . . . . . A 78 LEU N . 34471 1 156 . 1 . 1 37 37 ILE H H 1 9.486 . . . . . . . A 79 ILE H . 34471 1 157 . 1 . 1 37 37 ILE C C 13 174.674 . . . . . . . A 79 ILE C . 34471 1 158 . 1 . 1 37 37 ILE CA C 13 60.763 . . . . . . . A 79 ILE CA . 34471 1 159 . 1 . 1 37 37 ILE CB C 13 41.178 . . . . . . . A 79 ILE CB . 34471 1 160 . 1 . 1 37 37 ILE N N 15 121.095 . . . . . . . A 79 ILE N . 34471 1 161 . 1 . 1 38 38 VAL H H 1 9.558 . . . . . . . A 80 VAL H . 34471 1 162 . 1 . 1 38 38 VAL C C 13 175.210 . . . . . . . A 80 VAL C . 34471 1 163 . 1 . 1 38 38 VAL CA C 13 59.982 . . . . . . . A 80 VAL CA . 34471 1 164 . 1 . 1 38 38 VAL CB C 13 36.006 . . . . . . . A 80 VAL CB . 34471 1 165 . 1 . 1 38 38 VAL N N 15 126.269 . . . . . . . A 80 VAL N . 34471 1 166 . 1 . 1 39 39 ARG H H 1 9.598 . . . . . . . A 81 ARG H . 34471 1 167 . 1 . 1 39 39 ARG C C 13 173.688 . . . . . . . A 81 ARG C . 34471 1 168 . 1 . 1 39 39 ARG CA C 13 55.587 . . . . . . . A 81 ARG CA . 34471 1 169 . 1 . 1 39 39 ARG N N 15 128.650 . . . . . . . A 81 ARG N . 34471 1 170 . 1 . 1 40 40 ASP H H 1 9.057 . . . . . . . A 82 ASP H . 34471 1 171 . 1 . 1 40 40 ASP C C 13 175.527 . . . . . . . A 82 ASP C . 34471 1 172 . 1 . 1 40 40 ASP CA C 13 51.815 . . . . . . . A 82 ASP CA . 34471 1 173 . 1 . 1 40 40 ASP CB C 13 43.696 . . . . . . . A 82 ASP CB . 34471 1 174 . 1 . 1 40 40 ASP N N 15 129.405 . . . . . . . A 82 ASP N . 34471 1 175 . 1 . 1 41 41 GLY H H 1 8.864 . . . . . . . A 83 GLY H . 34471 1 176 . 1 . 1 41 41 GLY C C 13 174.588 . . . . . . . A 83 GLY C . 34471 1 177 . 1 . 1 41 41 GLY CA C 13 47.448 . . . . . . . A 83 GLY CA . 34471 1 178 . 1 . 1 41 41 GLY N N 15 113.340 . . . . . . . A 83 GLY N . 34471 1 179 . 1 . 1 42 42 GLY H H 1 8.630 . . . . . . . A 84 GLY H . 34471 1 180 . 1 . 1 42 42 GLY C C 13 172.958 . . . . . . . A 84 GLY C . 34471 1 181 . 1 . 1 42 42 GLY CA C 13 45.694 . . . . . . . A 84 GLY CA . 34471 1 182 . 1 . 1 42 42 GLY N N 15 115.835 . . . . . . . A 84 GLY N . 34471 1 183 . 1 . 1 43 43 ARG H H 1 7.714 . . . . . . . A 85 ARG H . 34471 1 184 . 1 . 1 43 43 ARG C C 13 172.905 . . . . . . . A 85 ARG C . 34471 1 185 . 1 . 1 43 43 ARG CA C 13 53.679 . . . . . . . A 85 ARG CA . 34471 1 186 . 1 . 1 43 43 ARG CB C 13 32.925 . . . . . . . A 85 ARG CB . 34471 1 187 . 1 . 1 43 43 ARG N N 15 116.915 . . . . . . . A 85 ARG N . 34471 1 188 . 1 . 1 44 44 VAL H H 1 8.877 . . . . . . . A 86 VAL H . 34471 1 189 . 1 . 1 44 44 VAL C C 13 173.515 . . . . . . . A 86 VAL C . 34471 1 190 . 1 . 1 44 44 VAL CA C 13 59.998 . . . . . . . A 86 VAL CA . 34471 1 191 . 1 . 1 44 44 VAL CB C 13 33.984 . . . . . . . A 86 VAL CB . 34471 1 192 . 1 . 1 44 44 VAL N N 15 118.741 . . . . . . . A 86 VAL N . 34471 1 193 . 1 . 1 45 45 LEU H H 1 9.580 . . . . . . . A 87 LEU H . 34471 1 194 . 1 . 1 45 45 LEU C C 13 175.411 . . . . . . . A 87 LEU C . 34471 1 195 . 1 . 1 45 45 LEU CA C 13 52.697 . . . . . . . A 87 LEU CA . 34471 1 196 . 1 . 1 45 45 LEU CB C 13 43.557 . . . . . . . A 87 LEU CB . 34471 1 197 . 1 . 1 45 45 LEU N N 15 125.861 . . . . . . . A 87 LEU N . 34471 1 198 . 1 . 1 46 46 VAL H H 1 8.184 . . . . . . . A 88 VAL H . 34471 1 199 . 1 . 1 46 46 VAL C C 13 173.769 . . . . . . . A 88 VAL C . 34471 1 200 . 1 . 1 46 46 VAL CA C 13 61.047 . . . . . . . A 88 VAL CA . 34471 1 201 . 1 . 1 46 46 VAL CB C 13 35.041 . . . . . . . A 88 VAL CB . 34471 1 202 . 1 . 1 46 46 VAL N N 15 122.253 . . . . . . . A 88 VAL N . 34471 1 203 . 1 . 1 47 47 VAL H H 1 9.198 . . . . . . . A 89 VAL H . 34471 1 204 . 1 . 1 47 47 VAL C C 13 175.921 . . . . . . . A 89 VAL C . 34471 1 205 . 1 . 1 47 47 VAL CA C 13 60.968 . . . . . . . A 89 VAL CA . 34471 1 206 . 1 . 1 47 47 VAL CB C 13 32.510 . . . . . . . A 89 VAL CB . 34471 1 207 . 1 . 1 47 47 VAL N N 15 126.610 . . . . . . . A 89 VAL N . 34471 1 208 . 1 . 1 48 48 ASP H H 1 9.057 . . . . . . . A 90 ASP H . 34471 1 209 . 1 . 1 48 48 ASP C C 13 175.033 . . . . . . . A 90 ASP C . 34471 1 210 . 1 . 1 48 48 ASP CA C 13 58.166 . . . . . . . A 90 ASP CA . 34471 1 211 . 1 . 1 48 48 ASP N N 15 118.830 . . . . . . . A 90 ASP N . 34471 1 212 . 1 . 1 49 49 THR H H 1 7.600 . . . . . . . A 91 THR H . 34471 1 213 . 1 . 1 49 49 THR C C 13 171.248 . . . . . . . A 91 THR C . 34471 1 214 . 1 . 1 49 49 THR CA C 13 60.014 . . . . . . . A 91 THR CA . 34471 1 215 . 1 . 1 49 49 THR CB C 13 67.656 . . . . . . . A 91 THR CB . 34471 1 216 . 1 . 1 49 49 THR N N 15 105.796 . . . . . . . A 91 THR N . 34471 1 217 . 1 . 1 50 50 ALA H H 1 6.629 . . . . . . . A 92 ALA H . 34471 1 218 . 1 . 1 50 50 ALA C C 13 177.757 . . . . . . . A 92 ALA C . 34471 1 219 . 1 . 1 50 50 ALA CA C 13 50.241 . . . . . . . A 92 ALA CA . 34471 1 220 . 1 . 1 50 50 ALA CB C 13 22.016 . . . . . . . A 92 ALA CB . 34471 1 221 . 1 . 1 50 50 ALA N N 15 113.498 . . . . . . . A 92 ALA N . 34471 1 222 . 1 . 1 51 51 TRP H H 1 7.077 . . . . . . . A 93 TRP H . 34471 1 223 . 1 . 1 51 51 TRP C C 13 177.002 . . . . . . . A 93 TRP C . 34471 1 224 . 1 . 1 51 51 TRP CA C 13 59.531 . . . . . . . A 93 TRP CA . 34471 1 225 . 1 . 1 51 51 TRP CB C 13 29.447 . . . . . . . A 93 TRP CB . 34471 1 226 . 1 . 1 51 51 TRP N N 15 113.683 . . . . . . . A 93 TRP N . 34471 1 227 . 1 . 1 52 52 THR H H 1 7.092 . . . . . . . A 94 THR H . 34471 1 228 . 1 . 1 52 52 THR C C 13 177.390 . . . . . . . A 94 THR C . 34471 1 229 . 1 . 1 52 52 THR CA C 13 57.568 . . . . . . . A 94 THR CA . 34471 1 230 . 1 . 1 52 52 THR CB C 13 73.562 . . . . . . . A 94 THR CB . 34471 1 231 . 1 . 1 52 52 THR N N 15 98.411 . . . . . . . A 94 THR N . 34471 1 232 . 1 . 1 53 53 ASP H H 1 9.357 . . . . . . . A 95 ASP H . 34471 1 233 . 1 . 1 53 53 ASP C C 13 178.003 . . . . . . . A 95 ASP C . 34471 1 234 . 1 . 1 53 53 ASP CA C 13 58.269 . . . . . . . A 95 ASP CA . 34471 1 235 . 1 . 1 53 53 ASP CB C 13 40.591 . . . . . . . A 95 ASP CB . 34471 1 236 . 1 . 1 53 53 ASP N N 15 125.951 . . . . . . . A 95 ASP N . 34471 1 237 . 1 . 1 54 54 ASP H H 1 8.730 . . . . . . . A 96 ASP H . 34471 1 238 . 1 . 1 54 54 ASP C C 13 179.678 . . . . . . . A 96 ASP C . 34471 1 239 . 1 . 1 54 54 ASP CA C 13 57.514 . . . . . . . A 96 ASP CA . 34471 1 240 . 1 . 1 54 54 ASP CB C 13 40.737 . . . . . . . A 96 ASP CB . 34471 1 241 . 1 . 1 54 54 ASP N N 15 119.892 . . . . . . . A 96 ASP N . 34471 1 242 . 1 . 1 55 55 GLN H H 1 7.847 . . . . . . . A 97 GLN H . 34471 1 243 . 1 . 1 55 55 GLN C C 13 178.356 . . . . . . . A 97 GLN C . 34471 1 244 . 1 . 1 55 55 GLN CA C 13 58.123 . . . . . . . A 97 GLN CA . 34471 1 245 . 1 . 1 55 55 GLN CB C 13 28.582 . . . . . . . A 97 GLN CB . 34471 1 246 . 1 . 1 55 55 GLN N N 15 116.747 . . . . . . . A 97 GLN N . 34471 1 247 . 1 . 1 56 56 THR H H 1 8.038 . . . . . . . A 98 THR H . 34471 1 248 . 1 . 1 56 56 THR C C 13 175.842 . . . . . . . A 98 THR C . 34471 1 249 . 1 . 1 56 56 THR CA C 13 67.024 . . . . . . . A 98 THR CA . 34471 1 250 . 1 . 1 56 56 THR CB C 13 69.789 . . . . . . . A 98 THR CB . 34471 1 251 . 1 . 1 56 56 THR N N 15 117.117 . . . . . . . A 98 THR N . 34471 1 252 . 1 . 1 57 57 ALA H H 1 8.826 . . . . . . . A 99 ALA H . 34471 1 253 . 1 . 1 57 57 ALA C C 13 180.502 . . . . . . . A 99 ALA C . 34471 1 254 . 1 . 1 57 57 ALA CA C 13 55.343 . . . . . . . A 99 ALA CA . 34471 1 255 . 1 . 1 57 57 ALA CB C 13 17.219 . . . . . . . A 99 ALA CB . 34471 1 256 . 1 . 1 57 57 ALA N N 15 124.829 . . . . . . . A 99 ALA N . 34471 1 257 . 1 . 1 58 58 GLN H H 1 7.589 . . . . . . . A 100 GLN H . 34471 1 258 . 1 . 1 58 58 GLN C C 13 178.939 . . . . . . . A 100 GLN C . 34471 1 259 . 1 . 1 58 58 GLN CA C 13 59.448 . . . . . . . A 100 GLN CA . 34471 1 260 . 1 . 1 58 58 GLN CB C 13 28.531 . . . . . . . A 100 GLN CB . 34471 1 261 . 1 . 1 58 58 GLN N N 15 116.940 . . . . . . . A 100 GLN N . 34471 1 262 . 1 . 1 59 59 ILE H H 1 7.771 . . . . . . . A 101 ILE H . 34471 1 263 . 1 . 1 59 59 ILE C C 13 177.899 . . . . . . . A 101 ILE C . 34471 1 264 . 1 . 1 59 59 ILE CA C 13 66.459 . . . . . . . A 101 ILE CA . 34471 1 265 . 1 . 1 59 59 ILE CB C 13 37.073 . . . . . . . A 101 ILE CB . 34471 1 266 . 1 . 1 59 59 ILE N N 15 120.518 . . . . . . . A 101 ILE N . 34471 1 267 . 1 . 1 60 60 LEU H H 1 7.558 . . . . . . . A 102 LEU H . 34471 1 268 . 1 . 1 60 60 LEU C C 13 180.273 . . . . . . . A 102 LEU C . 34471 1 269 . 1 . 1 60 60 LEU CA C 13 57.483 . . . . . . . A 102 LEU CA . 34471 1 270 . 1 . 1 60 60 LEU N N 15 116.103 . . . . . . . A 102 LEU N . 34471 1 271 . 1 . 1 61 61 ASN H H 1 8.204 . . . . . . . A 103 ASN H . 34471 1 272 . 1 . 1 61 61 ASN C C 13 177.017 . . . . . . . A 103 ASN C . 34471 1 273 . 1 . 1 61 61 ASN CA C 13 55.520 . . . . . . . A 103 ASN CA . 34471 1 274 . 1 . 1 61 61 ASN CB C 13 37.469 . . . . . . . A 103 ASN CB . 34471 1 275 . 1 . 1 61 61 ASN N N 15 119.913 . . . . . . . A 103 ASN N . 34471 1 276 . 1 . 1 62 62 TRP H H 1 8.466 . . . . . . . A 104 TRP H . 34471 1 277 . 1 . 1 62 62 TRP C C 13 177.241 . . . . . . . A 104 TRP C . 34471 1 278 . 1 . 1 62 62 TRP CA C 13 62.318 . . . . . . . A 104 TRP CA . 34471 1 279 . 1 . 1 62 62 TRP CB C 13 30.171 . . . . . . . A 104 TRP CB . 34471 1 280 . 1 . 1 62 62 TRP N N 15 125.147 . . . . . . . A 104 TRP N . 34471 1 281 . 1 . 1 63 63 ILE H H 1 8.469 . . . . . . . A 105 ILE H . 34471 1 282 . 1 . 1 63 63 ILE C C 13 178.353 . . . . . . . A 105 ILE C . 34471 1 283 . 1 . 1 63 63 ILE CA C 13 65.364 . . . . . . . A 105 ILE CA . 34471 1 284 . 1 . 1 63 63 ILE CB C 13 37.834 . . . . . . . A 105 ILE CB . 34471 1 285 . 1 . 1 63 63 ILE N N 15 117.878 . . . . . . . A 105 ILE N . 34471 1 286 . 1 . 1 64 64 LYS H H 1 7.676 . . . . . . . A 106 LYS H . 34471 1 287 . 1 . 1 64 64 LYS C C 13 176.591 . . . . . . . A 106 LYS C . 34471 1 288 . 1 . 1 64 64 LYS CA C 13 59.226 . . . . . . . A 106 LYS CA . 34471 1 289 . 1 . 1 64 64 LYS CB C 13 31.606 . . . . . . . A 106 LYS CB . 34471 1 290 . 1 . 1 64 64 LYS N N 15 120.583 . . . . . . . A 106 LYS N . 34471 1 291 . 1 . 1 65 65 GLN H H 1 7.324 . . . . . . . A 107 GLN H . 34471 1 292 . 1 . 1 65 65 GLN C C 13 177.272 . . . . . . . A 107 GLN C . 34471 1 293 . 1 . 1 65 65 GLN CA C 13 58.060 . . . . . . . A 107 GLN CA . 34471 1 294 . 1 . 1 65 65 GLN CB C 13 29.746 . . . . . . . A 107 GLN CB . 34471 1 295 . 1 . 1 65 65 GLN N N 15 114.931 . . . . . . . A 107 GLN N . 34471 1 296 . 1 . 1 66 66 GLU H H 1 8.098 . . . . . . . A 108 GLU H . 34471 1 297 . 1 . 1 66 66 GLU C C 13 176.657 . . . . . . . A 108 GLU C . 34471 1 298 . 1 . 1 66 66 GLU CA C 13 56.438 . . . . . . . A 108 GLU CA . 34471 1 299 . 1 . 1 66 66 GLU CB C 13 28.921 . . . . . . . A 108 GLU CB . 34471 1 300 . 1 . 1 66 66 GLU N N 15 115.293 . . . . . . . A 108 GLU N . 34471 1 301 . 1 . 1 67 67 ILE H H 1 7.387 . . . . . . . A 109 ILE H . 34471 1 302 . 1 . 1 67 67 ILE C C 13 176.334 . . . . . . . A 109 ILE C . 34471 1 303 . 1 . 1 67 67 ILE CA C 13 61.942 . . . . . . . A 109 ILE CA . 34471 1 304 . 1 . 1 67 67 ILE CB C 13 38.791 . . . . . . . A 109 ILE CB . 34471 1 305 . 1 . 1 67 67 ILE N N 15 117.561 . . . . . . . A 109 ILE N . 34471 1 306 . 1 . 1 68 68 ASN H H 1 8.714 . . . . . . . A 110 ASN H . 34471 1 307 . 1 . 1 68 68 ASN CA C 13 53.407 . . . . . . . A 110 ASN CA . 34471 1 308 . 1 . 1 68 68 ASN CB C 13 36.257 . . . . . . . A 110 ASN CB . 34471 1 309 . 1 . 1 68 68 ASN N N 15 115.206 . . . . . . . A 110 ASN N . 34471 1 310 . 1 . 1 69 69 LEU H H 1 6.227 . . . . . . . A 111 LEU H . 34471 1 311 . 1 . 1 69 69 LEU N N 15 115.568 . . . . . . . A 111 LEU N . 34471 1 312 . 1 . 1 70 70 PRO C C 13 175.812 . . . . . . . A 112 PRO C . 34471 1 313 . 1 . 1 70 70 PRO CA C 13 61.863 . . . . . . . A 112 PRO CA . 34471 1 314 . 1 . 1 70 70 PRO CB C 13 32.051 . . . . . . . A 112 PRO CB . 34471 1 315 . 1 . 1 71 71 VAL H H 1 8.509 . . . . . . . A 113 VAL H . 34471 1 316 . 1 . 1 71 71 VAL C C 13 175.987 . . . . . . . A 113 VAL C . 34471 1 317 . 1 . 1 71 71 VAL CA C 13 60.907 . . . . . . . A 113 VAL CA . 34471 1 318 . 1 . 1 71 71 VAL CB C 13 30.134 . . . . . . . A 113 VAL CB . 34471 1 319 . 1 . 1 71 71 VAL N N 15 121.473 . . . . . . . A 113 VAL N . 34471 1 320 . 1 . 1 72 72 ALA H H 1 9.148 . . . . . . . A 114 ALA H . 34471 1 321 . 1 . 1 72 72 ALA C C 13 178.047 . . . . . . . A 114 ALA C . 34471 1 322 . 1 . 1 72 72 ALA CA C 13 53.668 . . . . . . . A 114 ALA CA . 34471 1 323 . 1 . 1 72 72 ALA CB C 13 21.451 . . . . . . . A 114 ALA CB . 34471 1 324 . 1 . 1 72 72 ALA N N 15 129.319 . . . . . . . A 114 ALA N . 34471 1 325 . 1 . 1 73 73 LEU H H 1 7.375 . . . . . . . A 115 LEU H . 34471 1 326 . 1 . 1 73 73 LEU C C 13 173.632 . . . . . . . A 115 LEU C . 34471 1 327 . 1 . 1 73 73 LEU CA C 13 53.938 . . . . . . . A 115 LEU CA . 34471 1 328 . 1 . 1 73 73 LEU CB C 13 43.141 . . . . . . . A 115 LEU CB . 34471 1 329 . 1 . 1 73 73 LEU N N 15 110.370 . . . . . . . A 115 LEU N . 34471 1 330 . 1 . 1 74 74 ALA H H 1 8.814 . . . . . . . A 116 ALA H . 34471 1 331 . 1 . 1 74 74 ALA C C 13 175.335 . . . . . . . A 116 ALA C . 34471 1 332 . 1 . 1 74 74 ALA CA C 13 49.190 . . . . . . . A 116 ALA CA . 34471 1 333 . 1 . 1 74 74 ALA CB C 13 23.811 . . . . . . . A 116 ALA CB . 34471 1 334 . 1 . 1 74 74 ALA N N 15 120.098 . . . . . . . A 116 ALA N . 34471 1 335 . 1 . 1 75 75 VAL H H 1 8.890 . . . . . . . A 117 VAL H . 34471 1 336 . 1 . 1 75 75 VAL C C 13 173.640 . . . . . . . A 117 VAL C . 34471 1 337 . 1 . 1 75 75 VAL CA C 13 58.719 . . . . . . . A 117 VAL CA . 34471 1 338 . 1 . 1 75 75 VAL CB C 13 34.859 . . . . . . . A 117 VAL CB . 34471 1 339 . 1 . 1 75 75 VAL N N 15 121.610 . . . . . . . A 117 VAL N . 34471 1 340 . 1 . 1 76 76 VAL H H 1 8.303 . . . . . . . A 118 VAL H . 34471 1 341 . 1 . 1 76 76 VAL CA C 13 58.378 . . . . . . . A 118 VAL CA . 34471 1 342 . 1 . 1 76 76 VAL CB C 13 33.496 . . . . . . . A 118 VAL CB . 34471 1 343 . 1 . 1 76 76 VAL N N 15 118.899 . . . . . . . A 118 VAL N . 34471 1 344 . 1 . 1 77 77 THR H H 1 10.633 . . . . . . . A 119 THR H . 34471 1 345 . 1 . 1 77 77 THR C C 13 177.495 . . . . . . . A 119 THR C . 34471 1 346 . 1 . 1 77 77 THR CA C 13 65.246 . . . . . . . A 119 THR CA . 34471 1 347 . 1 . 1 77 77 THR CB C 13 70.138 . . . . . . . A 119 THR CB . 34471 1 348 . 1 . 1 77 77 THR N N 15 111.924 . . . . . . . A 119 THR N . 34471 1 349 . 1 . 1 78 78 HIS H H 1 6.890 . . . . . . . A 120 HIS H . 34471 1 350 . 1 . 1 78 78 HIS C C 13 172.312 . . . . . . . A 120 HIS C . 34471 1 351 . 1 . 1 78 78 HIS CA C 13 58.067 . . . . . . . A 120 HIS CA . 34471 1 352 . 1 . 1 78 78 HIS CB C 13 29.515 . . . . . . . A 120 HIS CB . 34471 1 353 . 1 . 1 78 78 HIS N N 15 107.318 . . . . . . . A 120 HIS N . 34471 1 354 . 1 . 1 79 79 ALA H H 1 8.733 . . . . . . . A 121 ALA H . 34471 1 355 . 1 . 1 79 79 ALA C C 13 175.798 . . . . . . . A 121 ALA C . 34471 1 356 . 1 . 1 79 79 ALA CA C 13 51.428 . . . . . . . A 121 ALA CA . 34471 1 357 . 1 . 1 79 79 ALA CB C 13 17.002 . . . . . . . A 121 ALA CB . 34471 1 358 . 1 . 1 79 79 ALA N N 15 121.372 . . . . . . . A 121 ALA N . 34471 1 359 . 1 . 1 80 80 HIS H H 1 7.253 . . . . . . . A 122 HIS H . 34471 1 360 . 1 . 1 80 80 HIS C C 13 177.333 . . . . . . . A 122 HIS C . 34471 1 361 . 1 . 1 80 80 HIS CA C 13 52.168 . . . . . . . A 122 HIS CA . 34471 1 362 . 1 . 1 80 80 HIS CB C 13 37.303 . . . . . . . A 122 HIS CB . 34471 1 363 . 1 . 1 80 80 HIS N N 15 117.917 . . . . . . . A 122 HIS N . 34471 1 364 . 1 . 1 81 81 GLN H H 1 9.577 . . . . . . . A 123 GLN H . 34471 1 365 . 1 . 1 81 81 GLN C C 13 174.737 . . . . . . . A 123 GLN C . 34471 1 366 . 1 . 1 81 81 GLN CA C 13 59.336 . . . . . . . A 123 GLN CA . 34471 1 367 . 1 . 1 81 81 GLN CB C 13 33.037 . . . . . . . A 123 GLN CB . 34471 1 368 . 1 . 1 81 81 GLN N N 15 123.361 . . . . . . . A 123 GLN N . 34471 1 369 . 1 . 1 82 82 ASP H H 1 9.029 . . . . . . . A 124 ASP H . 34471 1 370 . 1 . 1 82 82 ASP CA C 13 54.985 . . . . . . . A 124 ASP CA . 34471 1 371 . 1 . 1 82 82 ASP N N 15 107.995 . . . . . . . A 124 ASP N . 34471 1 372 . 1 . 1 84 84 MET C C 13 176.929 . . . . . . . A 126 MET C . 34471 1 373 . 1 . 1 84 84 MET CA C 13 55.012 . . . . . . . A 126 MET CA . 34471 1 374 . 1 . 1 85 85 GLY H H 1 7.880 . . . . . . . A 127 GLY H . 34471 1 375 . 1 . 1 85 85 GLY C C 13 174.007 . . . . . . . A 127 GLY C . 34471 1 376 . 1 . 1 85 85 GLY CA C 13 47.115 . . . . . . . A 127 GLY CA . 34471 1 377 . 1 . 1 85 85 GLY N N 15 111.648 . . . . . . . A 127 GLY N . 34471 1 378 . 1 . 1 86 86 GLY H H 1 8.062 . . . . . . . A 128 GLY H . 34471 1 379 . 1 . 1 86 86 GLY C C 13 175.680 . . . . . . . A 128 GLY C . 34471 1 380 . 1 . 1 86 86 GLY CA C 13 44.333 . . . . . . . A 128 GLY CA . 34471 1 381 . 1 . 1 86 86 GLY N N 15 104.801 . . . . . . . A 128 GLY N . 34471 1 382 . 1 . 1 87 87 MET H H 1 6.640 . . . . . . . A 129 MET H . 34471 1 383 . 1 . 1 87 87 MET C C 13 178.352 . . . . . . . A 129 MET C . 34471 1 384 . 1 . 1 87 87 MET CA C 13 56.623 . . . . . . . A 129 MET CA . 34471 1 385 . 1 . 1 87 87 MET N N 15 115.962 . . . . . . . A 129 MET N . 34471 1 386 . 1 . 1 88 88 ASP H H 1 8.931 . . . . . . . A 130 ASP H . 34471 1 387 . 1 . 1 88 88 ASP C C 13 179.174 . . . . . . . A 130 ASP C . 34471 1 388 . 1 . 1 88 88 ASP CA C 13 57.803 . . . . . . . A 130 ASP CA . 34471 1 389 . 1 . 1 88 88 ASP CB C 13 40.341 . . . . . . . A 130 ASP CB . 34471 1 390 . 1 . 1 88 88 ASP N N 15 117.268 . . . . . . . A 130 ASP N . 34471 1 391 . 1 . 1 89 89 ALA H H 1 7.693 . . . . . . . A 131 ALA H . 34471 1 392 . 1 . 1 89 89 ALA C C 13 180.976 . . . . . . . A 131 ALA C . 34471 1 393 . 1 . 1 89 89 ALA CA C 13 54.578 . . . . . . . A 131 ALA CA . 34471 1 394 . 1 . 1 89 89 ALA CB C 13 18.596 . . . . . . . A 131 ALA CB . 34471 1 395 . 1 . 1 89 89 ALA N N 15 121.326 . . . . . . . A 131 ALA N . 34471 1 396 . 1 . 1 90 90 LEU H H 1 7.152 . . . . . . . A 132 LEU H . 34471 1 397 . 1 . 1 90 90 LEU C C 13 179.223 . . . . . . . A 132 LEU C . 34471 1 398 . 1 . 1 90 90 LEU CA C 13 57.168 . . . . . . . A 132 LEU CA . 34471 1 399 . 1 . 1 90 90 LEU N N 15 114.882 . . . . . . . A 132 LEU N . 34471 1 400 . 1 . 1 91 91 HIS H H 1 8.340 . . . . . . . A 133 HIS H . 34471 1 401 . 1 . 1 91 91 HIS C C 13 180.370 . . . . . . . A 133 HIS C . 34471 1 402 . 1 . 1 91 91 HIS CA C 13 56.787 . . . . . . . A 133 HIS CA . 34471 1 403 . 1 . 1 91 91 HIS CB C 13 27.804 . . . . . . . A 133 HIS CB . 34471 1 404 . 1 . 1 91 91 HIS N N 15 120.011 . . . . . . . A 133 HIS N . 34471 1 405 . 1 . 1 92 92 ALA H H 1 8.881 . . . . . . . A 134 ALA H . 34471 1 406 . 1 . 1 92 92 ALA C C 13 178.656 . . . . . . . A 134 ALA C . 34471 1 407 . 1 . 1 92 92 ALA CA C 13 54.468 . . . . . . . A 134 ALA CA . 34471 1 408 . 1 . 1 92 92 ALA CB C 13 17.554 . . . . . . . A 134 ALA CB . 34471 1 409 . 1 . 1 92 92 ALA N N 15 124.401 . . . . . . . A 134 ALA N . 34471 1 410 . 1 . 1 93 93 ALA H H 1 7.069 . . . . . . . A 135 ALA H . 34471 1 411 . 1 . 1 93 93 ALA C C 13 177.589 . . . . . . . A 135 ALA C . 34471 1 412 . 1 . 1 93 93 ALA CA C 13 51.326 . . . . . . . A 135 ALA CA . 34471 1 413 . 1 . 1 93 93 ALA CB C 13 19.239 . . . . . . . A 135 ALA CB . 34471 1 414 . 1 . 1 93 93 ALA N N 15 117.991 . . . . . . . A 135 ALA N . 34471 1 415 . 1 . 1 94 94 GLY H H 1 7.997 . . . . . . . A 136 GLY H . 34471 1 416 . 1 . 1 94 94 GLY C C 13 174.384 . . . . . . . A 136 GLY C . 34471 1 417 . 1 . 1 94 94 GLY CA C 13 45.798 . . . . . . . A 136 GLY CA . 34471 1 418 . 1 . 1 94 94 GLY N N 15 107.714 . . . . . . . A 136 GLY N . 34471 1 419 . 1 . 1 95 95 ILE H H 1 7.641 . . . . . . . A 137 ILE H . 34471 1 420 . 1 . 1 95 95 ILE C C 13 175.049 . . . . . . . A 137 ILE C . 34471 1 421 . 1 . 1 95 95 ILE CA C 13 61.039 . . . . . . . A 137 ILE CA . 34471 1 422 . 1 . 1 95 95 ILE CB C 13 38.635 . . . . . . . A 137 ILE CB . 34471 1 423 . 1 . 1 95 95 ILE N N 15 121.953 . . . . . . . A 137 ILE N . 34471 1 424 . 1 . 1 96 96 ALA H H 1 7.806 . . . . . . . A 138 ALA H . 34471 1 425 . 1 . 1 96 96 ALA C C 13 177.332 . . . . . . . A 138 ALA C . 34471 1 426 . 1 . 1 96 96 ALA CA C 13 52.102 . . . . . . . A 138 ALA CA . 34471 1 427 . 1 . 1 96 96 ALA CB C 13 19.974 . . . . . . . A 138 ALA CB . 34471 1 428 . 1 . 1 96 96 ALA N N 15 130.189 . . . . . . . A 138 ALA N . 34471 1 429 . 1 . 1 97 97 THR H H 1 7.322 . . . . . . . A 139 THR H . 34471 1 430 . 1 . 1 97 97 THR C C 13 174.207 . . . . . . . A 139 THR C . 34471 1 431 . 1 . 1 97 97 THR CA C 13 59.169 . . . . . . . A 139 THR CA . 34471 1 432 . 1 . 1 97 97 THR N N 15 109.099 . . . . . . . A 139 THR N . 34471 1 433 . 1 . 1 98 98 TYR H H 1 8.929 . . . . . . . A 140 TYR H . 34471 1 434 . 1 . 1 98 98 TYR C C 13 174.016 . . . . . . . A 140 TYR C . 34471 1 435 . 1 . 1 98 98 TYR CA C 13 56.892 . . . . . . . A 140 TYR CA . 34471 1 436 . 1 . 1 98 98 TYR CB C 13 42.800 . . . . . . . A 140 TYR CB . 34471 1 437 . 1 . 1 98 98 TYR N N 15 119.564 . . . . . . . A 140 TYR N . 34471 1 438 . 1 . 1 99 99 ALA H H 1 8.194 . . . . . . . A 141 ALA H . 34471 1 439 . 1 . 1 99 99 ALA CA C 13 50.353 . . . . . . . A 141 ALA CA . 34471 1 440 . 1 . 1 99 99 ALA CB C 13 23.744 . . . . . . . A 141 ALA CB . 34471 1 441 . 1 . 1 99 99 ALA N N 15 119.135 . . . . . . . A 141 ALA N . 34471 1 442 . 1 . 1 100 100 ASN H H 1 10.316 . . . . . . . A 142 ASN H . 34471 1 443 . 1 . 1 100 100 ASN C C 13 176.310 . . . . . . . A 142 ASN C . 34471 1 444 . 1 . 1 100 100 ASN CA C 13 53.972 . . . . . . . A 142 ASN CA . 34471 1 445 . 1 . 1 100 100 ASN N N 15 120.029 . . . . . . . A 142 ASN N . 34471 1 446 . 1 . 1 101 101 ALA H H 1 9.370 . . . . . . . A 143 ALA H . 34471 1 447 . 1 . 1 101 101 ALA C C 13 180.458 . . . . . . . A 143 ALA C . 34471 1 448 . 1 . 1 101 101 ALA CA C 13 55.727 . . . . . . . A 143 ALA CA . 34471 1 449 . 1 . 1 101 101 ALA CB C 13 18.427 . . . . . . . A 143 ALA CB . 34471 1 450 . 1 . 1 101 101 ALA N N 15 133.816 . . . . . . . A 143 ALA N . 34471 1 451 . 1 . 1 102 102 LEU H H 1 7.442 . . . . . . . A 144 LEU H . 34471 1 452 . 1 . 1 102 102 LEU C C 13 179.326 . . . . . . . A 144 LEU C . 34471 1 453 . 1 . 1 102 102 LEU CA C 13 57.023 . . . . . . . A 144 LEU CA . 34471 1 454 . 1 . 1 102 102 LEU CB C 13 41.786 . . . . . . . A 144 LEU CB . 34471 1 455 . 1 . 1 102 102 LEU N N 15 114.489 . . . . . . . A 144 LEU N . 34471 1 456 . 1 . 1 103 103 SER H H 1 7.455 . . . . . . . A 145 SER H . 34471 1 457 . 1 . 1 103 103 SER C C 13 175.590 . . . . . . . A 145 SER C . 34471 1 458 . 1 . 1 103 103 SER CA C 13 60.838 . . . . . . . A 145 SER CA . 34471 1 459 . 1 . 1 103 103 SER N N 15 114.334 . . . . . . . A 145 SER N . 34471 1 460 . 1 . 1 104 104 ASN H H 1 7.353 . . . . . . . A 146 ASN H . 34471 1 461 . 1 . 1 104 104 ASN C C 13 176.933 . . . . . . . A 146 ASN C . 34471 1 462 . 1 . 1 104 104 ASN CA C 13 54.832 . . . . . . . A 146 ASN CA . 34471 1 463 . 1 . 1 104 104 ASN CB C 13 36.903 . . . . . . . A 146 ASN CB . 34471 1 464 . 1 . 1 104 104 ASN N N 15 117.436 . . . . . . . A 146 ASN N . 34471 1 465 . 1 . 1 105 105 GLN H H 1 7.491 . . . . . . . A 147 GLN H . 34471 1 466 . 1 . 1 105 105 GLN C C 13 178.217 . . . . . . . A 147 GLN C . 34471 1 467 . 1 . 1 105 105 GLN CA C 13 57.584 . . . . . . . A 147 GLN CA . 34471 1 468 . 1 . 1 105 105 GLN CB C 13 28.858 . . . . . . . A 147 GLN CB . 34471 1 469 . 1 . 1 105 105 GLN N N 15 119.082 . . . . . . . A 147 GLN N . 34471 1 470 . 1 . 1 106 106 LEU H H 1 7.835 . . . . . . . A 148 LEU H . 34471 1 471 . 1 . 1 106 106 LEU C C 13 178.874 . . . . . . . A 148 LEU C . 34471 1 472 . 1 . 1 106 106 LEU CA C 13 56.577 . . . . . . . A 148 LEU CA . 34471 1 473 . 1 . 1 106 106 LEU N N 15 118.666 . . . . . . . A 148 LEU N . 34471 1 474 . 1 . 1 107 107 ALA H H 1 8.126 . . . . . . . A 149 ALA H . 34471 1 475 . 1 . 1 107 107 ALA CA C 13 57.527 . . . . . . . A 149 ALA CA . 34471 1 476 . 1 . 1 107 107 ALA CB C 13 14.433 . . . . . . . A 149 ALA CB . 34471 1 477 . 1 . 1 107 107 ALA N N 15 119.590 . . . . . . . A 149 ALA N . 34471 1 478 . 1 . 1 108 108 PRO C C 13 180.430 . . . . . . . A 150 PRO C . 34471 1 479 . 1 . 1 108 108 PRO CA C 13 65.294 . . . . . . . A 150 PRO CA . 34471 1 480 . 1 . 1 108 108 PRO CB C 13 30.532 . . . . . . . A 150 PRO CB . 34471 1 481 . 1 . 1 109 109 GLN H H 1 7.465 . . . . . . . A 151 GLN H . 34471 1 482 . 1 . 1 109 109 GLN C C 13 177.348 . . . . . . . A 151 GLN C . 34471 1 483 . 1 . 1 109 109 GLN CA C 13 57.723 . . . . . . . A 151 GLN CA . 34471 1 484 . 1 . 1 109 109 GLN CB C 13 28.084 . . . . . . . A 151 GLN CB . 34471 1 485 . 1 . 1 109 109 GLN N N 15 116.555 . . . . . . . A 151 GLN N . 34471 1 486 . 1 . 1 110 110 GLU H H 1 7.601 . . . . . . . A 152 GLU H . 34471 1 487 . 1 . 1 110 110 GLU C C 13 176.527 . . . . . . . A 152 GLU C . 34471 1 488 . 1 . 1 110 110 GLU CA C 13 54.425 . . . . . . . A 152 GLU CA . 34471 1 489 . 1 . 1 110 110 GLU CB C 13 30.014 . . . . . . . A 152 GLU CB . 34471 1 490 . 1 . 1 110 110 GLU N N 15 116.654 . . . . . . . A 152 GLU N . 34471 1 491 . 1 . 1 111 111 GLY H H 1 7.685 . . . . . . . A 153 GLY H . 34471 1 492 . 1 . 1 111 111 GLY C C 13 174.571 . . . . . . . A 153 GLY C . 34471 1 493 . 1 . 1 111 111 GLY CA C 13 45.781 . . . . . . . A 153 GLY CA . 34471 1 494 . 1 . 1 111 111 GLY N N 15 106.492 . . . . . . . A 153 GLY N . 34471 1 495 . 1 . 1 112 112 MET H H 1 7.947 . . . . . . . A 154 MET H . 34471 1 496 . 1 . 1 112 112 MET C C 13 174.243 . . . . . . . A 154 MET C . 34471 1 497 . 1 . 1 112 112 MET CA C 13 53.148 . . . . . . . A 154 MET CA . 34471 1 498 . 1 . 1 112 112 MET CB C 13 36.228 . . . . . . . A 154 MET CB . 34471 1 499 . 1 . 1 112 112 MET N N 15 118.870 . . . . . . . A 154 MET N . 34471 1 500 . 1 . 1 113 113 VAL H H 1 8.350 . . . . . . . A 155 VAL H . 34471 1 501 . 1 . 1 113 113 VAL C C 13 173.911 . . . . . . . A 155 VAL C . 34471 1 502 . 1 . 1 113 113 VAL CA C 13 61.792 . . . . . . . A 155 VAL CA . 34471 1 503 . 1 . 1 113 113 VAL CB C 13 32.971 . . . . . . . A 155 VAL CB . 34471 1 504 . 1 . 1 113 113 VAL N N 15 123.354 . . . . . . . A 155 VAL N . 34471 1 505 . 1 . 1 114 114 ALA H H 1 7.823 . . . . . . . A 156 ALA H . 34471 1 506 . 1 . 1 114 114 ALA C C 13 178.583 . . . . . . . A 156 ALA C . 34471 1 507 . 1 . 1 114 114 ALA CA C 13 51.849 . . . . . . . A 156 ALA CA . 34471 1 508 . 1 . 1 114 114 ALA CB C 13 19.161 . . . . . . . A 156 ALA CB . 34471 1 509 . 1 . 1 114 114 ALA N N 15 123.349 . . . . . . . A 156 ALA N . 34471 1 510 . 1 . 1 115 115 ALA H H 1 7.686 . . . . . . . A 157 ALA H . 34471 1 511 . 1 . 1 115 115 ALA C C 13 176.501 . . . . . . . A 157 ALA C . 34471 1 512 . 1 . 1 115 115 ALA CA C 13 51.163 . . . . . . . A 157 ALA CA . 34471 1 513 . 1 . 1 115 115 ALA CB C 13 19.415 . . . . . . . A 157 ALA CB . 34471 1 514 . 1 . 1 115 115 ALA N N 15 118.936 . . . . . . . A 157 ALA N . 34471 1 515 . 1 . 1 116 116 GLN H H 1 8.602 . . . . . . . A 158 GLN H . 34471 1 516 . 1 . 1 116 116 GLN C C 13 176.392 . . . . . . . A 158 GLN C . 34471 1 517 . 1 . 1 116 116 GLN CA C 13 57.031 . . . . . . . A 158 GLN CA . 34471 1 518 . 1 . 1 116 116 GLN CB C 13 28.796 . . . . . . . A 158 GLN CB . 34471 1 519 . 1 . 1 116 116 GLN N N 15 118.135 . . . . . . . A 158 GLN N . 34471 1 520 . 1 . 1 117 117 HIS H H 1 7.918 . . . . . . . A 159 HIS H . 34471 1 521 . 1 . 1 117 117 HIS C C 13 175.531 . . . . . . . A 159 HIS C . 34471 1 522 . 1 . 1 117 117 HIS CA C 13 53.904 . . . . . . . A 159 HIS CA . 34471 1 523 . 1 . 1 117 117 HIS CB C 13 32.665 . . . . . . . A 159 HIS CB . 34471 1 524 . 1 . 1 117 117 HIS N N 15 114.157 . . . . . . . A 159 HIS N . 34471 1 525 . 1 . 1 118 118 SER H H 1 9.152 . . . . . . . A 160 SER H . 34471 1 526 . 1 . 1 118 118 SER C C 13 174.080 . . . . . . . A 160 SER C . 34471 1 527 . 1 . 1 118 118 SER CA C 13 57.209 . . . . . . . A 160 SER CA . 34471 1 528 . 1 . 1 118 118 SER CB C 13 64.807 . . . . . . . A 160 SER CB . 34471 1 529 . 1 . 1 118 118 SER N N 15 118.982 . . . . . . . A 160 SER N . 34471 1 530 . 1 . 1 119 119 LEU H H 1 9.271 . . . . . . . A 161 LEU H . 34471 1 531 . 1 . 1 119 119 LEU C C 13 175.939 . . . . . . . A 161 LEU C . 34471 1 532 . 1 . 1 119 119 LEU CA C 13 53.253 . . . . . . . A 161 LEU CA . 34471 1 533 . 1 . 1 119 119 LEU CB C 13 43.378 . . . . . . . A 161 LEU CB . 34471 1 534 . 1 . 1 119 119 LEU N N 15 125.973 . . . . . . . A 161 LEU N . 34471 1 535 . 1 . 1 120 120 THR H H 1 7.499 . . . . . . . A 162 THR H . 34471 1 536 . 1 . 1 120 120 THR C C 13 172.461 . . . . . . . A 162 THR C . 34471 1 537 . 1 . 1 120 120 THR CA C 13 59.931 . . . . . . . A 162 THR CA . 34471 1 538 . 1 . 1 120 120 THR CB C 13 70.398 . . . . . . . A 162 THR CB . 34471 1 539 . 1 . 1 120 120 THR N N 15 112.522 . . . . . . . A 162 THR N . 34471 1 540 . 1 . 1 121 121 PHE H H 1 8.754 . . . . . . . A 163 PHE H . 34471 1 541 . 1 . 1 121 121 PHE C C 13 175.482 . . . . . . . A 163 PHE C . 34471 1 542 . 1 . 1 121 121 PHE CA C 13 57.695 . . . . . . . A 163 PHE CA . 34471 1 543 . 1 . 1 121 121 PHE CB C 13 41.616 . . . . . . . A 163 PHE CB . 34471 1 544 . 1 . 1 121 121 PHE N N 15 118.179 . . . . . . . A 163 PHE N . 34471 1 545 . 1 . 1 122 122 ALA H H 1 8.771 . . . . . . . A 164 ALA H . 34471 1 546 . 1 . 1 122 122 ALA C C 13 179.108 . . . . . . . A 164 ALA C . 34471 1 547 . 1 . 1 122 122 ALA CA C 13 51.091 . . . . . . . A 164 ALA CA . 34471 1 548 . 1 . 1 122 122 ALA CB C 13 19.879 . . . . . . . A 164 ALA CB . 34471 1 549 . 1 . 1 122 122 ALA N N 15 124.811 . . . . . . . A 164 ALA N . 34471 1 550 . 1 . 1 123 123 ALA H H 1 8.994 . . . . . . . A 165 ALA H . 34471 1 551 . 1 . 1 123 123 ALA C C 13 178.582 . . . . . . . A 165 ALA C . 34471 1 552 . 1 . 1 123 123 ALA CA C 13 54.734 . . . . . . . A 165 ALA CA . 34471 1 553 . 1 . 1 123 123 ALA N N 15 124.248 . . . . . . . A 165 ALA N . 34471 1 554 . 1 . 1 124 124 ASN H H 1 7.755 . . . . . . . A 166 ASN H . 34471 1 555 . 1 . 1 124 124 ASN C C 13 175.935 . . . . . . . A 166 ASN C . 34471 1 556 . 1 . 1 124 124 ASN CA C 13 52.133 . . . . . . . A 166 ASN CA . 34471 1 557 . 1 . 1 124 124 ASN CB C 13 37.087 . . . . . . . A 166 ASN CB . 34471 1 558 . 1 . 1 124 124 ASN N N 15 112.016 . . . . . . . A 166 ASN N . 34471 1 559 . 1 . 1 125 125 GLY H H 1 8.078 . . . . . . . A 167 GLY H . 34471 1 560 . 1 . 1 125 125 GLY C C 13 174.304 . . . . . . . A 167 GLY C . 34471 1 561 . 1 . 1 125 125 GLY CA C 13 45.749 . . . . . . . A 167 GLY CA . 34471 1 562 . 1 . 1 125 125 GLY N N 15 107.290 . . . . . . . A 167 GLY N . 34471 1 563 . 1 . 1 126 126 TRP H H 1 7.736 . . . . . . . A 168 TRP H . 34471 1 564 . 1 . 1 126 126 TRP C C 13 175.837 . . . . . . . A 168 TRP C . 34471 1 565 . 1 . 1 126 126 TRP CA C 13 57.812 . . . . . . . A 168 TRP CA . 34471 1 566 . 1 . 1 126 126 TRP CB C 13 29.625 . . . . . . . A 168 TRP CB . 34471 1 567 . 1 . 1 126 126 TRP N N 15 121.418 . . . . . . . A 168 TRP N . 34471 1 568 . 1 . 1 127 127 VAL H H 1 8.213 . . . . . . . A 169 VAL H . 34471 1 569 . 1 . 1 127 127 VAL C C 13 174.628 . . . . . . . A 169 VAL C . 34471 1 570 . 1 . 1 127 127 VAL CA C 13 61.676 . . . . . . . A 169 VAL CA . 34471 1 571 . 1 . 1 127 127 VAL CB C 13 32.435 . . . . . . . A 169 VAL CB . 34471 1 572 . 1 . 1 127 127 VAL N N 15 121.924 . . . . . . . A 169 VAL N . 34471 1 573 . 1 . 1 128 128 GLU H H 1 8.740 . . . . . . . A 170 GLU H . 34471 1 574 . 1 . 1 128 128 GLU CA C 13 53.973 . . . . . . . A 170 GLU CA . 34471 1 575 . 1 . 1 128 128 GLU CB C 13 28.262 . . . . . . . A 170 GLU CB . 34471 1 576 . 1 . 1 128 128 GLU N N 15 128.436 . . . . . . . A 170 GLU N . 34471 1 577 . 1 . 1 129 129 PRO C C 13 178.616 . . . . . . . A 171 PRO C . 34471 1 578 . 1 . 1 129 129 PRO CA C 13 65.366 . . . . . . . A 171 PRO CA . 34471 1 579 . 1 . 1 129 129 PRO CB C 13 31.866 . . . . . . . A 171 PRO CB . 34471 1 580 . 1 . 1 130 130 ALA H H 1 8.768 . . . . . . . A 172 ALA H . 34471 1 581 . 1 . 1 130 130 ALA C C 13 179.276 . . . . . . . A 172 ALA C . 34471 1 582 . 1 . 1 130 130 ALA CA C 13 54.226 . . . . . . . A 172 ALA CA . 34471 1 583 . 1 . 1 130 130 ALA CB C 13 18.292 . . . . . . . A 172 ALA CB . 34471 1 584 . 1 . 1 130 130 ALA N N 15 118.486 . . . . . . . A 172 ALA N . 34471 1 585 . 1 . 1 131 131 THR H H 1 7.963 . . . . . . . A 173 THR H . 34471 1 586 . 1 . 1 131 131 THR C C 13 172.176 . . . . . . . A 173 THR C . 34471 1 587 . 1 . 1 131 131 THR CA C 13 60.937 . . . . . . . A 173 THR CA . 34471 1 588 . 1 . 1 131 131 THR CB C 13 70.024 . . . . . . . A 173 THR CB . 34471 1 589 . 1 . 1 131 131 THR N N 15 104.913 . . . . . . . A 173 THR N . 34471 1 590 . 1 . 1 132 132 ALA H H 1 6.893 . . . . . . . A 174 ALA H . 34471 1 591 . 1 . 1 132 132 ALA CA C 13 48.856 . . . . . . . A 174 ALA CA . 34471 1 592 . 1 . 1 132 132 ALA CB C 13 18.555 . . . . . . . A 174 ALA CB . 34471 1 593 . 1 . 1 132 132 ALA N N 15 124.101 . . . . . . . A 174 ALA N . 34471 1 594 . 1 . 1 133 133 PRO C C 13 177.140 . . . . . . . A 175 PRO C . 34471 1 595 . 1 . 1 133 133 PRO CA C 13 62.342 . . . . . . . A 175 PRO CA . 34471 1 596 . 1 . 1 133 133 PRO CB C 13 31.542 . . . . . . . A 175 PRO CB . 34471 1 597 . 1 . 1 134 134 ASN H H 1 8.751 . . . . . . . A 176 ASN H . 34471 1 598 . 1 . 1 134 134 ASN C C 13 177.539 . . . . . . . A 176 ASN C . 34471 1 599 . 1 . 1 134 134 ASN CA C 13 53.167 . . . . . . . A 176 ASN CA . 34471 1 600 . 1 . 1 134 134 ASN CB C 13 36.889 . . . . . . . A 176 ASN CB . 34471 1 601 . 1 . 1 134 134 ASN N N 15 115.937 . . . . . . . A 176 ASN N . 34471 1 602 . 1 . 1 135 135 PHE H H 1 8.191 . . . . . . . A 177 PHE H . 34471 1 603 . 1 . 1 135 135 PHE C C 13 176.716 . . . . . . . A 177 PHE C . 34471 1 604 . 1 . 1 135 135 PHE CA C 13 58.330 . . . . . . . A 177 PHE CA . 34471 1 605 . 1 . 1 135 135 PHE CB C 13 38.117 . . . . . . . A 177 PHE CB . 34471 1 606 . 1 . 1 135 135 PHE N N 15 121.926 . . . . . . . A 177 PHE N . 34471 1 607 . 1 . 1 136 136 GLY H H 1 8.431 . . . . . . . A 178 GLY H . 34471 1 608 . 1 . 1 136 136 GLY CA C 13 44.786 . . . . . . . A 178 GLY CA . 34471 1 609 . 1 . 1 136 136 GLY N N 15 107.961 . . . . . . . A 178 GLY N . 34471 1 610 . 1 . 1 137 137 PRO C C 13 176.136 . . . . . . . A 179 PRO C . 34471 1 611 . 1 . 1 137 137 PRO CA C 13 62.707 . . . . . . . A 179 PRO CA . 34471 1 612 . 1 . 1 137 137 PRO CB C 13 32.521 . . . . . . . A 179 PRO CB . 34471 1 613 . 1 . 1 138 138 LEU H H 1 7.811 . . . . . . . A 180 LEU H . 34471 1 614 . 1 . 1 138 138 LEU C C 13 175.911 . . . . . . . A 180 LEU C . 34471 1 615 . 1 . 1 138 138 LEU CA C 13 55.229 . . . . . . . A 180 LEU CA . 34471 1 616 . 1 . 1 138 138 LEU CB C 13 40.745 . . . . . . . A 180 LEU CB . 34471 1 617 . 1 . 1 138 138 LEU N N 15 119.383 . . . . . . . A 180 LEU N . 34471 1 618 . 1 . 1 139 139 LYS H H 1 9.130 . . . . . . . A 181 LYS H . 34471 1 619 . 1 . 1 139 139 LYS C C 13 176.029 . . . . . . . A 181 LYS C . 34471 1 620 . 1 . 1 139 139 LYS CA C 13 53.949 . . . . . . . A 181 LYS CA . 34471 1 621 . 1 . 1 139 139 LYS CB C 13 32.813 . . . . . . . A 181 LYS CB . 34471 1 622 . 1 . 1 139 139 LYS N N 15 127.194 . . . . . . . A 181 LYS N . 34471 1 623 . 1 . 1 140 140 VAL H H 1 8.571 . . . . . . . A 182 VAL H . 34471 1 624 . 1 . 1 140 140 VAL C C 13 173.316 . . . . . . . A 182 VAL C . 34471 1 625 . 1 . 1 140 140 VAL CA C 13 63.067 . . . . . . . A 182 VAL CA . 34471 1 626 . 1 . 1 140 140 VAL CB C 13 32.465 . . . . . . . A 182 VAL CB . 34471 1 627 . 1 . 1 140 140 VAL N N 15 124.292 . . . . . . . A 182 VAL N . 34471 1 628 . 1 . 1 141 141 PHE H H 1 8.828 . . . . . . . A 183 PHE H . 34471 1 629 . 1 . 1 141 141 PHE C C 13 174.403 . . . . . . . A 183 PHE C . 34471 1 630 . 1 . 1 141 141 PHE CA C 13 56.011 . . . . . . . A 183 PHE CA . 34471 1 631 . 1 . 1 141 141 PHE N N 15 127.710 . . . . . . . A 183 PHE N . 34471 1 632 . 1 . 1 142 142 TYR H H 1 9.286 . . . . . . . A 184 TYR H . 34471 1 633 . 1 . 1 142 142 TYR CA C 13 52.076 . . . . . . . A 184 TYR CA . 34471 1 634 . 1 . 1 142 142 TYR N N 15 133.577 . . . . . . . A 184 TYR N . 34471 1 635 . 1 . 1 145 145 PRO C C 13 177.752 . . . . . . . A 187 PRO C . 34471 1 636 . 1 . 1 145 145 PRO CA C 13 61.995 . . . . . . . A 187 PRO CA . 34471 1 637 . 1 . 1 146 146 GLY H H 1 7.607 . . . . . . . A 188 GLY H . 34471 1 638 . 1 . 1 146 146 GLY C C 13 171.629 . . . . . . . A 188 GLY C . 34471 1 639 . 1 . 1 146 146 GLY CA C 13 46.975 . . . . . . . A 188 GLY CA . 34471 1 640 . 1 . 1 146 146 GLY N N 15 107.891 . . . . . . . A 188 GLY N . 34471 1 641 . 1 . 1 147 147 HIS H H 1 7.198 . . . . . . . A 189 HIS H . 34471 1 642 . 1 . 1 147 147 HIS C C 13 173.531 . . . . . . . A 189 HIS C . 34471 1 643 . 1 . 1 147 147 HIS CA C 13 60.370 . . . . . . . A 189 HIS CA . 34471 1 644 . 1 . 1 147 147 HIS N N 15 131.969 . . . . . . . A 189 HIS N . 34471 1 645 . 1 . 1 148 148 THR H H 1 7.449 . . . . . . . A 190 THR H . 34471 1 646 . 1 . 1 148 148 THR C C 13 177.010 . . . . . . . A 190 THR C . 34471 1 647 . 1 . 1 148 148 THR CA C 13 59.462 . . . . . . . A 190 THR CA . 34471 1 648 . 1 . 1 148 148 THR CB C 13 72.487 . . . . . . . A 190 THR CB . 34471 1 649 . 1 . 1 148 148 THR N N 15 102.681 . . . . . . . A 190 THR N . 34471 1 650 . 1 . 1 149 149 SER H H 1 9.514 . . . . . . . A 191 SER H . 34471 1 651 . 1 . 1 149 149 SER C C 13 174.158 . . . . . . . A 191 SER C . 34471 1 652 . 1 . 1 149 149 SER CA C 13 61.405 . . . . . . . A 191 SER CA . 34471 1 653 . 1 . 1 149 149 SER CB C 13 62.561 . . . . . . . A 191 SER CB . 34471 1 654 . 1 . 1 149 149 SER N N 15 115.921 . . . . . . . A 191 SER N . 34471 1 655 . 1 . 1 150 150 ASP H H 1 9.301 . . . . . . . A 192 ASP H . 34471 1 656 . 1 . 1 150 150 ASP C C 13 174.728 . . . . . . . A 192 ASP C . 34471 1 657 . 1 . 1 150 150 ASP CA C 13 52.593 . . . . . . . A 192 ASP CA . 34471 1 658 . 1 . 1 150 150 ASP CB C 13 40.115 . . . . . . . A 192 ASP CB . 34471 1 659 . 1 . 1 150 150 ASP N N 15 113.581 . . . . . . . A 192 ASP N . 34471 1 660 . 1 . 1 151 151 ASN H H 1 6.632 . . . . . . . A 193 ASN H . 34471 1 661 . 1 . 1 151 151 ASN C C 13 175.334 . . . . . . . A 193 ASN C . 34471 1 662 . 1 . 1 151 151 ASN CA C 13 54.206 . . . . . . . A 193 ASN CA . 34471 1 663 . 1 . 1 151 151 ASN N N 15 116.155 . . . . . . . A 193 ASN N . 34471 1 664 . 1 . 1 152 152 ILE H H 1 8.489 . . . . . . . A 194 ILE H . 34471 1 665 . 1 . 1 152 152 ILE C C 13 175.037 . . . . . . . A 194 ILE C . 34471 1 666 . 1 . 1 152 152 ILE CA C 13 59.848 . . . . . . . A 194 ILE CA . 34471 1 667 . 1 . 1 152 152 ILE N N 15 113.400 . . . . . . . A 194 ILE N . 34471 1 668 . 1 . 1 153 153 THR H H 1 8.937 . . . . . . . A 195 THR H . 34471 1 669 . 1 . 1 153 153 THR C C 13 173.040 . . . . . . . A 195 THR C . 34471 1 670 . 1 . 1 153 153 THR CA C 13 59.998 . . . . . . . A 195 THR CA . 34471 1 671 . 1 . 1 153 153 THR N N 15 110.762 . . . . . . . A 195 THR N . 34471 1 672 . 1 . 1 154 154 VAL H H 1 8.443 . . . . . . . A 196 VAL H . 34471 1 673 . 1 . 1 154 154 VAL C C 13 173.734 . . . . . . . A 196 VAL C . 34471 1 674 . 1 . 1 154 154 VAL CA C 13 60.318 . . . . . . . A 196 VAL CA . 34471 1 675 . 1 . 1 154 154 VAL CB C 13 37.158 . . . . . . . A 196 VAL CB . 34471 1 676 . 1 . 1 154 154 VAL N N 15 116.101 . . . . . . . A 196 VAL N . 34471 1 677 . 1 . 1 155 155 GLY H H 1 9.716 . . . . . . . A 197 GLY H . 34471 1 678 . 1 . 1 155 155 GLY C C 13 172.034 . . . . . . . A 197 GLY C . 34471 1 679 . 1 . 1 155 155 GLY CA C 13 43.059 . . . . . . . A 197 GLY CA . 34471 1 680 . 1 . 1 155 155 GLY N N 15 116.716 . . . . . . . A 197 GLY N . 34471 1 681 . 1 . 1 156 156 ILE H H 1 7.038 . . . . . . . A 198 ILE H . 34471 1 682 . 1 . 1 156 156 ILE C C 13 175.869 . . . . . . . A 198 ILE C . 34471 1 683 . 1 . 1 156 156 ILE CA C 13 59.218 . . . . . . . A 198 ILE CA . 34471 1 684 . 1 . 1 156 156 ILE CB C 13 35.295 . . . . . . . A 198 ILE CB . 34471 1 685 . 1 . 1 156 156 ILE N N 15 118.873 . . . . . . . A 198 ILE N . 34471 1 686 . 1 . 1 157 157 ASP H H 1 9.749 . . . . . . . A 199 ASP H . 34471 1 687 . 1 . 1 157 157 ASP C C 13 176.240 . . . . . . . A 199 ASP C . 34471 1 688 . 1 . 1 157 157 ASP CA C 13 56.165 . . . . . . . A 199 ASP CA . 34471 1 689 . 1 . 1 157 157 ASP CB C 13 41.386 . . . . . . . A 199 ASP CB . 34471 1 690 . 1 . 1 157 157 ASP N N 15 131.129 . . . . . . . A 199 ASP N . 34471 1 691 . 1 . 1 158 158 GLY H H 1 8.581 . . . . . . . A 200 GLY H . 34471 1 692 . 1 . 1 158 158 GLY C C 13 173.862 . . . . . . . A 200 GLY C . 34471 1 693 . 1 . 1 158 158 GLY CA C 13 44.922 . . . . . . . A 200 GLY CA . 34471 1 694 . 1 . 1 158 158 GLY N N 15 110.261 . . . . . . . A 200 GLY N . 34471 1 695 . 1 . 1 159 159 THR H H 1 7.875 . . . . . . . A 201 THR H . 34471 1 696 . 1 . 1 159 159 THR C C 13 173.834 . . . . . . . A 201 THR C . 34471 1 697 . 1 . 1 159 159 THR CA C 13 59.656 . . . . . . . A 201 THR CA . 34471 1 698 . 1 . 1 159 159 THR CB C 13 72.331 . . . . . . . A 201 THR CB . 34471 1 699 . 1 . 1 159 159 THR N N 15 108.679 . . . . . . . A 201 THR N . 34471 1 700 . 1 . 1 160 160 ASP H H 1 8.878 . . . . . . . A 202 ASP H . 34471 1 701 . 1 . 1 160 160 ASP C C 13 175.446 . . . . . . . A 202 ASP C . 34471 1 702 . 1 . 1 160 160 ASP CA C 13 53.362 . . . . . . . A 202 ASP CA . 34471 1 703 . 1 . 1 160 160 ASP CB C 13 40.837 . . . . . . . A 202 ASP CB . 34471 1 704 . 1 . 1 160 160 ASP N N 15 119.120 . . . . . . . A 202 ASP N . 34471 1 705 . 1 . 1 161 161 ILE H H 1 8.352 . . . . . . . A 203 ILE H . 34471 1 706 . 1 . 1 161 161 ILE C C 13 176.671 . . . . . . . A 203 ILE C . 34471 1 707 . 1 . 1 161 161 ILE CA C 13 61.413 . . . . . . . A 203 ILE CA . 34471 1 708 . 1 . 1 161 161 ILE CB C 13 39.799 . . . . . . . A 203 ILE CB . 34471 1 709 . 1 . 1 161 161 ILE N N 15 119.064 . . . . . . . A 203 ILE N . 34471 1 710 . 1 . 1 162 162 ALA H H 1 8.585 . . . . . . . A 204 ALA H . 34471 1 711 . 1 . 1 162 162 ALA C C 13 173.909 . . . . . . . A 204 ALA C . 34471 1 712 . 1 . 1 162 162 ALA CA C 13 51.448 . . . . . . . A 204 ALA CA . 34471 1 713 . 1 . 1 162 162 ALA CB C 13 21.428 . . . . . . . A 204 ALA CB . 34471 1 714 . 1 . 1 162 162 ALA N N 15 127.765 . . . . . . . A 204 ALA N . 34471 1 715 . 1 . 1 163 163 PHE H H 1 9.824 . . . . . . . A 205 PHE H . 34471 1 716 . 1 . 1 163 163 PHE C C 13 174.553 . . . . . . . A 205 PHE C . 34471 1 717 . 1 . 1 163 163 PHE CA C 13 55.076 . . . . . . . A 205 PHE CA . 34471 1 718 . 1 . 1 163 163 PHE CB C 13 40.842 . . . . . . . A 205 PHE CB . 34471 1 719 . 1 . 1 163 163 PHE N N 15 122.608 . . . . . . . A 205 PHE N . 34471 1 720 . 1 . 1 164 164 GLY H H 1 8.980 . . . . . . . A 206 GLY H . 34471 1 721 . 1 . 1 164 164 GLY CA C 13 43.880 . . . . . . . A 206 GLY CA . 34471 1 722 . 1 . 1 164 164 GLY N N 15 112.031 . . . . . . . A 206 GLY N . 34471 1 723 . 1 . 1 165 165 GLY C C 13 172.087 . . . . . . . A 207 GLY C . 34471 1 724 . 1 . 1 165 165 GLY CA C 13 46.507 . . . . . . . A 207 GLY CA . 34471 1 725 . 1 . 1 166 166 CYS H H 1 8.196 . . . . . . . A 208 CYS H . 34471 1 726 . 1 . 1 166 166 CYS C C 13 174.299 . . . . . . . A 208 CYS C . 34471 1 727 . 1 . 1 166 166 CYS CA C 13 58.210 . . . . . . . A 208 CYS CA . 34471 1 728 . 1 . 1 166 166 CYS N N 15 124.850 . . . . . . . A 208 CYS N . 34471 1 729 . 1 . 1 167 167 LEU H H 1 6.928 . . . . . . . A 209 LEU H . 34471 1 730 . 1 . 1 167 167 LEU CA C 13 56.403 . . . . . . . A 209 LEU CA . 34471 1 731 . 1 . 1 167 167 LEU CB C 13 42.809 . . . . . . . A 209 LEU CB . 34471 1 732 . 1 . 1 167 167 LEU N N 15 115.917 . . . . . . . A 209 LEU N . 34471 1 733 . 1 . 1 168 168 ILE H H 1 5.692 . . . . . . . A 210 ILE H . 34471 1 734 . 1 . 1 168 168 ILE C C 13 175.329 . . . . . . . A 210 ILE C . 34471 1 735 . 1 . 1 168 168 ILE CA C 13 56.538 . . . . . . . A 210 ILE CA . 34471 1 736 . 1 . 1 168 168 ILE N N 15 115.104 . . . . . . . A 210 ILE N . 34471 1 737 . 1 . 1 169 169 LYS H H 1 8.205 . . . . . . . A 211 LYS H . 34471 1 738 . 1 . 1 169 169 LYS C C 13 174.611 . . . . . . . A 211 LYS C . 34471 1 739 . 1 . 1 169 169 LYS CA C 13 52.758 . . . . . . . A 211 LYS CA . 34471 1 740 . 1 . 1 169 169 LYS N N 15 124.928 . . . . . . . A 211 LYS N . 34471 1 741 . 1 . 1 170 170 ASP H H 1 6.946 . . . . . . . A 212 ASP H . 34471 1 742 . 1 . 1 170 170 ASP C C 13 175.742 . . . . . . . A 212 ASP C . 34471 1 743 . 1 . 1 170 170 ASP CA C 13 53.758 . . . . . . . A 212 ASP CA . 34471 1 744 . 1 . 1 170 170 ASP CB C 13 41.884 . . . . . . . A 212 ASP CB . 34471 1 745 . 1 . 1 170 170 ASP N N 15 111.955 . . . . . . . A 212 ASP N . 34471 1 746 . 1 . 1 171 171 SER H H 1 8.779 . . . . . . . A 213 SER H . 34471 1 747 . 1 . 1 171 171 SER C C 13 173.486 . . . . . . . A 213 SER C . 34471 1 748 . 1 . 1 171 171 SER CA C 13 60.747 . . . . . . . A 213 SER CA . 34471 1 749 . 1 . 1 171 171 SER CB C 13 62.769 . . . . . . . A 213 SER CB . 34471 1 750 . 1 . 1 171 171 SER N N 15 110.154 . . . . . . . A 213 SER N . 34471 1 751 . 1 . 1 172 172 LYS H H 1 8.077 . . . . . . . A 214 LYS H . 34471 1 752 . 1 . 1 172 172 LYS C C 13 176.978 . . . . . . . A 214 LYS C . 34471 1 753 . 1 . 1 172 172 LYS CA C 13 54.581 . . . . . . . A 214 LYS CA . 34471 1 754 . 1 . 1 172 172 LYS CB C 13 31.859 . . . . . . . A 214 LYS CB . 34471 1 755 . 1 . 1 172 172 LYS N N 15 119.379 . . . . . . . A 214 LYS N . 34471 1 756 . 1 . 1 173 173 ALA H H 1 7.639 . . . . . . . A 215 ALA H . 34471 1 757 . 1 . 1 173 173 ALA CA C 13 53.103 . . . . . . . A 215 ALA CA . 34471 1 758 . 1 . 1 173 173 ALA CB C 13 20.107 . . . . . . . A 215 ALA CB . 34471 1 759 . 1 . 1 173 173 ALA N N 15 125.020 . . . . . . . A 215 ALA N . 34471 1 760 . 1 . 1 174 174 LYS C C 13 176.136 . . . . . . . A 216 LYS C . 34471 1 761 . 1 . 1 174 174 LYS CA C 13 55.918 . . . . . . . A 216 LYS CA . 34471 1 762 . 1 . 1 175 175 SER H H 1 7.594 . . . . . . . A 217 SER H . 34471 1 763 . 1 . 1 175 175 SER C C 13 173.819 . . . . . . . A 217 SER C . 34471 1 764 . 1 . 1 175 175 SER CA C 13 56.442 . . . . . . . A 217 SER CA . 34471 1 765 . 1 . 1 175 175 SER CB C 13 65.338 . . . . . . . A 217 SER CB . 34471 1 766 . 1 . 1 175 175 SER N N 15 111.784 . . . . . . . A 217 SER N . 34471 1 767 . 1 . 1 176 176 LEU H H 1 8.989 . . . . . . . A 218 LEU H . 34471 1 768 . 1 . 1 176 176 LEU CA C 13 54.812 . . . . . . . A 218 LEU CA . 34471 1 769 . 1 . 1 176 176 LEU N N 15 120.019 . . . . . . . A 218 LEU N . 34471 1 770 . 1 . 1 177 177 GLY H H 1 8.203 . . . . . . . A 219 GLY H . 34471 1 771 . 1 . 1 177 177 GLY C C 13 175.174 . . . . . . . A 219 GLY C . 34471 1 772 . 1 . 1 177 177 GLY CA C 13 44.958 . . . . . . . A 219 GLY CA . 34471 1 773 . 1 . 1 177 177 GLY N N 15 105.835 . . . . . . . A 219 GLY N . 34471 1 774 . 1 . 1 179 179 LEU C C 13 179.054 . . . . . . . A 221 LEU C . 34471 1 775 . 1 . 1 179 179 LEU CA C 13 53.649 . . . . . . . A 221 LEU CA . 34471 1 776 . 1 . 1 179 179 LEU CB C 13 41.741 . . . . . . . A 221 LEU CB . 34471 1 777 . 1 . 1 180 180 GLY H H 1 8.580 . . . . . . . A 222 GLY H . 34471 1 778 . 1 . 1 180 180 GLY C C 13 174.422 . . . . . . . A 222 GLY C . 34471 1 779 . 1 . 1 180 180 GLY CA C 13 47.691 . . . . . . . A 222 GLY CA . 34471 1 780 . 1 . 1 180 180 GLY N N 15 109.772 . . . . . . . A 222 GLY N . 34471 1 781 . 1 . 1 181 181 ASP H H 1 8.212 . . . . . . . A 223 ASP H . 34471 1 782 . 1 . 1 181 181 ASP C C 13 174.928 . . . . . . . A 223 ASP C . 34471 1 783 . 1 . 1 181 181 ASP CA C 13 52.967 . . . . . . . A 223 ASP CA . 34471 1 784 . 1 . 1 181 181 ASP CB C 13 42.219 . . . . . . . A 223 ASP CB . 34471 1 785 . 1 . 1 181 181 ASP N N 15 117.853 . . . . . . . A 223 ASP N . 34471 1 786 . 1 . 1 182 182 ALA H H 1 7.222 . . . . . . . A 224 ALA H . 34471 1 787 . 1 . 1 182 182 ALA C C 13 177.295 . . . . . . . A 224 ALA C . 34471 1 788 . 1 . 1 182 182 ALA CA C 13 51.856 . . . . . . . A 224 ALA CA . 34471 1 789 . 1 . 1 182 182 ALA CB C 13 21.202 . . . . . . . A 224 ALA CB . 34471 1 790 . 1 . 1 182 182 ALA N N 15 121.536 . . . . . . . A 224 ALA N . 34471 1 791 . 1 . 1 183 183 ASP H H 1 8.420 . . . . . . . A 225 ASP H . 34471 1 792 . 1 . 1 183 183 ASP C C 13 176.564 . . . . . . . A 225 ASP C . 34471 1 793 . 1 . 1 183 183 ASP CA C 13 51.708 . . . . . . . A 225 ASP CA . 34471 1 794 . 1 . 1 183 183 ASP CB C 13 41.010 . . . . . . . A 225 ASP CB . 34471 1 795 . 1 . 1 183 183 ASP N N 15 119.999 . . . . . . . A 225 ASP N . 34471 1 796 . 1 . 1 184 184 THR H H 1 8.370 . . . . . . . A 226 THR H . 34471 1 797 . 1 . 1 184 184 THR C C 13 175.809 . . . . . . . A 226 THR C . 34471 1 798 . 1 . 1 184 184 THR CA C 13 64.707 . . . . . . . A 226 THR CA . 34471 1 799 . 1 . 1 184 184 THR CB C 13 67.639 . . . . . . . A 226 THR CB . 34471 1 800 . 1 . 1 184 184 THR N N 15 113.874 . . . . . . . A 226 THR N . 34471 1 801 . 1 . 1 185 185 GLU H H 1 7.989 . . . . . . . A 227 GLU H . 34471 1 802 . 1 . 1 185 185 GLU C C 13 178.091 . . . . . . . A 227 GLU C . 34471 1 803 . 1 . 1 185 185 GLU CA C 13 58.003 . . . . . . . A 227 GLU CA . 34471 1 804 . 1 . 1 185 185 GLU CB C 13 29.172 . . . . . . . A 227 GLU CB . 34471 1 805 . 1 . 1 185 185 GLU N N 15 120.968 . . . . . . . A 227 GLU N . 34471 1 806 . 1 . 1 186 186 HIS H H 1 7.628 . . . . . . . A 228 HIS H . 34471 1 807 . 1 . 1 186 186 HIS C C 13 174.450 . . . . . . . A 228 HIS C . 34471 1 808 . 1 . 1 186 186 HIS CA C 13 56.901 . . . . . . . A 228 HIS CA . 34471 1 809 . 1 . 1 186 186 HIS N N 15 113.619 . . . . . . . A 228 HIS N . 34471 1 810 . 1 . 1 187 187 TYR H H 1 7.370 . . . . . . . A 229 TYR H . 34471 1 811 . 1 . 1 187 187 TYR C C 13 178.314 . . . . . . . A 229 TYR C . 34471 1 812 . 1 . 1 187 187 TYR CA C 13 61.148 . . . . . . . A 229 TYR CA . 34471 1 813 . 1 . 1 187 187 TYR N N 15 120.481 . . . . . . . A 229 TYR N . 34471 1 814 . 1 . 1 188 188 ALA H H 1 8.977 . . . . . . . A 230 ALA H . 34471 1 815 . 1 . 1 188 188 ALA C C 13 178.742 . . . . . . . A 230 ALA C . 34471 1 816 . 1 . 1 188 188 ALA CA C 13 56.686 . . . . . . . A 230 ALA CA . 34471 1 817 . 1 . 1 188 188 ALA CB C 13 18.363 . . . . . . . A 230 ALA CB . 34471 1 818 . 1 . 1 188 188 ALA N N 15 121.156 . . . . . . . A 230 ALA N . 34471 1 819 . 1 . 1 189 189 ALA H H 1 7.994 . . . . . . . A 231 ALA H . 34471 1 820 . 1 . 1 189 189 ALA C C 13 181.414 . . . . . . . A 231 ALA C . 34471 1 821 . 1 . 1 189 189 ALA CA C 13 54.599 . . . . . . . A 231 ALA CA . 34471 1 822 . 1 . 1 189 189 ALA CB C 13 17.681 . . . . . . . A 231 ALA CB . 34471 1 823 . 1 . 1 189 189 ALA N N 15 119.262 . . . . . . . A 231 ALA N . 34471 1 824 . 1 . 1 190 190 SER H H 1 8.575 . . . . . . . A 232 SER H . 34471 1 825 . 1 . 1 190 190 SER C C 13 176.352 . . . . . . . A 232 SER C . 34471 1 826 . 1 . 1 190 190 SER CA C 13 60.370 . . . . . . . A 232 SER CA . 34471 1 827 . 1 . 1 190 190 SER CB C 13 61.719 . . . . . . . A 232 SER CB . 34471 1 828 . 1 . 1 190 190 SER N N 15 118.841 . . . . . . . A 232 SER N . 34471 1 829 . 1 . 1 191 191 ALA H H 1 8.698 . . . . . . . A 233 ALA H . 34471 1 830 . 1 . 1 191 191 ALA C C 13 179.084 . . . . . . . A 233 ALA C . 34471 1 831 . 1 . 1 191 191 ALA CA C 13 55.644 . . . . . . . A 233 ALA CA . 34471 1 832 . 1 . 1 191 191 ALA CB C 13 16.713 . . . . . . . A 233 ALA CB . 34471 1 833 . 1 . 1 191 191 ALA N N 15 123.475 . . . . . . . A 233 ALA N . 34471 1 834 . 1 . 1 192 192 ARG H H 1 8.124 . . . . . . . A 234 ARG H . 34471 1 835 . 1 . 1 192 192 ARG C C 13 179.565 . . . . . . . A 234 ARG C . 34471 1 836 . 1 . 1 192 192 ARG CA C 13 60.025 . . . . . . . A 234 ARG CA . 34471 1 837 . 1 . 1 192 192 ARG CB C 13 29.317 . . . . . . . A 234 ARG CB . 34471 1 838 . 1 . 1 192 192 ARG N N 15 114.607 . . . . . . . A 234 ARG N . 34471 1 839 . 1 . 1 193 193 ALA H H 1 8.695 . . . . . . . A 235 ALA H . 34471 1 840 . 1 . 1 193 193 ALA C C 13 180.399 . . . . . . . A 235 ALA C . 34471 1 841 . 1 . 1 193 193 ALA CA C 13 54.854 . . . . . . . A 235 ALA CA . 34471 1 842 . 1 . 1 193 193 ALA CB C 13 17.481 . . . . . . . A 235 ALA CB . 34471 1 843 . 1 . 1 193 193 ALA N N 15 124.402 . . . . . . . A 235 ALA N . 34471 1 844 . 1 . 1 194 194 PHE H H 1 8.003 . . . . . . . A 236 PHE H . 34471 1 845 . 1 . 1 194 194 PHE C C 13 175.554 . . . . . . . A 236 PHE C . 34471 1 846 . 1 . 1 194 194 PHE CA C 13 60.351 . . . . . . . A 236 PHE CA . 34471 1 847 . 1 . 1 194 194 PHE N N 15 118.361 . . . . . . . A 236 PHE N . 34471 1 848 . 1 . 1 195 195 GLY H H 1 7.592 . . . . . . . A 237 GLY H . 34471 1 849 . 1 . 1 195 195 GLY C C 13 175.132 . . . . . . . A 237 GLY C . 34471 1 850 . 1 . 1 195 195 GLY CA C 13 47.618 . . . . . . . A 237 GLY CA . 34471 1 851 . 1 . 1 195 195 GLY N N 15 102.731 . . . . . . . A 237 GLY N . 34471 1 852 . 1 . 1 196 196 ALA H H 1 7.649 . . . . . . . A 238 ALA H . 34471 1 853 . 1 . 1 196 196 ALA C C 13 178.510 . . . . . . . A 238 ALA C . 34471 1 854 . 1 . 1 196 196 ALA CA C 13 52.847 . . . . . . . A 238 ALA CA . 34471 1 855 . 1 . 1 196 196 ALA CB C 13 18.033 . . . . . . . A 238 ALA CB . 34471 1 856 . 1 . 1 196 196 ALA N N 15 120.412 . . . . . . . A 238 ALA N . 34471 1 857 . 1 . 1 197 197 ALA H H 1 7.319 . . . . . . . A 239 ALA H . 34471 1 858 . 1 . 1 197 197 ALA CA C 13 53.327 . . . . . . . A 239 ALA CA . 34471 1 859 . 1 . 1 197 197 ALA CB C 13 16.366 . . . . . . . A 239 ALA CB . 34471 1 860 . 1 . 1 197 197 ALA N N 15 121.663 . . . . . . . A 239 ALA N . 34471 1 861 . 1 . 1 198 198 PHE H H 1 6.172 . . . . . . . A 240 PHE H . 34471 1 862 . 1 . 1 198 198 PHE N N 15 111.905 . . . . . . . A 240 PHE N . 34471 1 863 . 1 . 1 199 199 PRO C C 13 177.579 . . . . . . . A 241 PRO C . 34471 1 864 . 1 . 1 199 199 PRO CA C 13 64.522 . . . . . . . A 241 PRO CA . 34471 1 865 . 1 . 1 199 199 PRO CB C 13 32.080 . . . . . . . A 241 PRO CB . 34471 1 866 . 1 . 1 200 200 LYS H H 1 8.544 . . . . . . . A 242 LYS H . 34471 1 867 . 1 . 1 200 200 LYS C C 13 176.578 . . . . . . . A 242 LYS C . 34471 1 868 . 1 . 1 200 200 LYS CA C 13 54.804 . . . . . . . A 242 LYS CA . 34471 1 869 . 1 . 1 200 200 LYS CB C 13 32.048 . . . . . . . A 242 LYS CB . 34471 1 870 . 1 . 1 200 200 LYS N N 15 116.600 . . . . . . . A 242 LYS N . 34471 1 871 . 1 . 1 201 201 ALA H H 1 6.946 . . . . . . . A 243 ALA H . 34471 1 872 . 1 . 1 201 201 ALA C C 13 176.371 . . . . . . . A 243 ALA C . 34471 1 873 . 1 . 1 201 201 ALA CA C 13 53.144 . . . . . . . A 243 ALA CA . 34471 1 874 . 1 . 1 201 201 ALA CB C 13 18.764 . . . . . . . A 243 ALA CB . 34471 1 875 . 1 . 1 201 201 ALA N N 15 123.142 . . . . . . . A 243 ALA N . 34471 1 876 . 1 . 1 202 202 SER H H 1 8.291 . . . . . . . A 244 SER H . 34471 1 877 . 1 . 1 202 202 SER C C 13 173.687 . . . . . . . A 244 SER C . 34471 1 878 . 1 . 1 202 202 SER CA C 13 57.237 . . . . . . . A 244 SER CA . 34471 1 879 . 1 . 1 202 202 SER CB C 13 64.424 . . . . . . . A 244 SER CB . 34471 1 880 . 1 . 1 202 202 SER N N 15 115.883 . . . . . . . A 244 SER N . 34471 1 881 . 1 . 1 203 203 MET H H 1 8.365 . . . . . . . A 245 MET H . 34471 1 882 . 1 . 1 203 203 MET C C 13 172.498 . . . . . . . A 245 MET C . 34471 1 883 . 1 . 1 203 203 MET CA C 13 54.995 . . . . . . . A 245 MET CA . 34471 1 884 . 1 . 1 203 203 MET CB C 13 34.036 . . . . . . . A 245 MET CB . 34471 1 885 . 1 . 1 203 203 MET N N 15 125.483 . . . . . . . A 245 MET N . 34471 1 886 . 1 . 1 204 204 ILE H H 1 9.192 . . . . . . . A 246 ILE H . 34471 1 887 . 1 . 1 204 204 ILE C C 13 174.408 . . . . . . . A 246 ILE C . 34471 1 888 . 1 . 1 204 204 ILE CA C 13 56.801 . . . . . . . A 246 ILE CA . 34471 1 889 . 1 . 1 204 204 ILE N N 15 127.384 . . . . . . . A 246 ILE N . 34471 1 890 . 1 . 1 205 205 VAL H H 1 8.733 . . . . . . . A 247 VAL H . 34471 1 891 . 1 . 1 205 205 VAL C C 13 174.615 . . . . . . . A 247 VAL C . 34471 1 892 . 1 . 1 205 205 VAL CA C 13 60.656 . . . . . . . A 247 VAL CA . 34471 1 893 . 1 . 1 205 205 VAL N N 15 127.908 . . . . . . . A 247 VAL N . 34471 1 894 . 1 . 1 206 206 MET H H 1 10.122 . . . . . . . A 248 MET H . 34471 1 895 . 1 . 1 206 206 MET C C 13 175.034 . . . . . . . A 248 MET C . 34471 1 896 . 1 . 1 206 206 MET CA C 13 54.052 . . . . . . . A 248 MET CA . 34471 1 897 . 1 . 1 206 206 MET CB C 13 38.331 . . . . . . . A 248 MET CB . 34471 1 898 . 1 . 1 206 206 MET N N 15 128.324 . . . . . . . A 248 MET N . 34471 1 899 . 1 . 1 207 207 SER H H 1 7.296 . . . . . . . A 249 SER H . 34471 1 900 . 1 . 1 207 207 SER C C 13 175.857 . . . . . . . A 249 SER C . 34471 1 901 . 1 . 1 207 207 SER CA C 13 59.772 . . . . . . . A 249 SER CA . 34471 1 902 . 1 . 1 207 207 SER CB C 13 62.497 . . . . . . . A 249 SER CB . 34471 1 903 . 1 . 1 207 207 SER N N 15 112.318 . . . . . . . A 249 SER N . 34471 1 904 . 1 . 1 208 208 HIS H H 1 8.196 . . . . . . . A 250 HIS H . 34471 1 905 . 1 . 1 208 208 HIS C C 13 173.983 . . . . . . . A 250 HIS C . 34471 1 906 . 1 . 1 208 208 HIS CA C 13 54.054 . . . . . . . A 250 HIS CA . 34471 1 907 . 1 . 1 208 208 HIS CB C 13 28.563 . . . . . . . A 250 HIS CB . 34471 1 908 . 1 . 1 208 208 HIS N N 15 112.436 . . . . . . . A 250 HIS N . 34471 1 909 . 1 . 1 209 209 SER H H 1 7.100 . . . . . . . A 251 SER H . 34471 1 910 . 1 . 1 209 209 SER C C 13 171.674 . . . . . . . A 251 SER C . 34471 1 911 . 1 . 1 209 209 SER CA C 13 57.352 . . . . . . . A 251 SER CA . 34471 1 912 . 1 . 1 209 209 SER CB C 13 67.432 . . . . . . . A 251 SER CB . 34471 1 913 . 1 . 1 209 209 SER N N 15 113.318 . . . . . . . A 251 SER N . 34471 1 914 . 1 . 1 210 210 ALA H H 1 8.388 . . . . . . . A 252 ALA H . 34471 1 915 . 1 . 1 210 210 ALA CA C 13 51.302 . . . . . . . A 252 ALA CA . 34471 1 916 . 1 . 1 210 210 ALA CB C 13 16.777 . . . . . . . A 252 ALA CB . 34471 1 917 . 1 . 1 210 210 ALA N N 15 125.466 . . . . . . . A 252 ALA N . 34471 1 918 . 1 . 1 211 211 PRO C C 13 175.901 . . . . . . . A 253 PRO C . 34471 1 919 . 1 . 1 211 211 PRO CA C 13 63.753 . . . . . . . A 253 PRO CA . 34471 1 920 . 1 . 1 211 211 PRO CB C 13 31.785 . . . . . . . A 253 PRO CB . 34471 1 921 . 1 . 1 212 212 ASP H H 1 8.743 . . . . . . . A 254 ASP H . 34471 1 922 . 1 . 1 212 212 ASP C C 13 174.979 . . . . . . . A 254 ASP C . 34471 1 923 . 1 . 1 212 212 ASP CA C 13 50.956 . . . . . . . A 254 ASP CA . 34471 1 924 . 1 . 1 212 212 ASP CB C 13 46.328 . . . . . . . A 254 ASP CB . 34471 1 925 . 1 . 1 212 212 ASP N N 15 121.723 . . . . . . . A 254 ASP N . 34471 1 926 . 1 . 1 213 213 SER H H 1 9.252 . . . . . . . A 255 SER H . 34471 1 927 . 1 . 1 213 213 SER C C 13 175.105 . . . . . . . A 255 SER C . 34471 1 928 . 1 . 1 213 213 SER CA C 13 56.654 . . . . . . . A 255 SER CA . 34471 1 929 . 1 . 1 213 213 SER CB C 13 65.171 . . . . . . . A 255 SER CB . 34471 1 930 . 1 . 1 213 213 SER N N 15 115.650 . . . . . . . A 255 SER N . 34471 1 931 . 1 . 1 214 214 ARG H H 1 8.563 . . . . . . . A 256 ARG H . 34471 1 932 . 1 . 1 214 214 ARG CA C 13 60.307 . . . . . . . A 256 ARG CA . 34471 1 933 . 1 . 1 214 214 ARG N N 15 114.997 . . . . . . . A 256 ARG N . 34471 1 934 . 1 . 1 215 215 ALA C C 13 179.375 . . . . . . . A 257 ALA C . 34471 1 935 . 1 . 1 215 215 ALA CA C 13 55.527 . . . . . . . A 257 ALA CA . 34471 1 936 . 1 . 1 216 216 ALA H H 1 8.019 . . . . . . . A 258 ALA H . 34471 1 937 . 1 . 1 216 216 ALA C C 13 180.186 . . . . . . . A 258 ALA C . 34471 1 938 . 1 . 1 216 216 ALA CA C 13 55.880 . . . . . . . A 258 ALA CA . 34471 1 939 . 1 . 1 216 216 ALA CB C 13 19.481 . . . . . . . A 258 ALA CB . 34471 1 940 . 1 . 1 216 216 ALA N N 15 119.332 . . . . . . . A 258 ALA N . 34471 1 941 . 1 . 1 217 217 ILE H H 1 7.838 . . . . . . . A 259 ILE H . 34471 1 942 . 1 . 1 217 217 ILE C C 13 177.359 . . . . . . . A 259 ILE C . 34471 1 943 . 1 . 1 217 217 ILE CA C 13 65.722 . . . . . . . A 259 ILE CA . 34471 1 944 . 1 . 1 217 217 ILE CB C 13 37.786 . . . . . . . A 259 ILE CB . 34471 1 945 . 1 . 1 217 217 ILE N N 15 118.412 . . . . . . . A 259 ILE N . 34471 1 946 . 1 . 1 218 218 THR H H 1 7.231 . . . . . . . A 260 THR H . 34471 1 947 . 1 . 1 218 218 THR C C 13 176.844 . . . . . . . A 260 THR C . 34471 1 948 . 1 . 1 218 218 THR CA C 13 65.394 . . . . . . . A 260 THR CA . 34471 1 949 . 1 . 1 218 218 THR CB C 13 68.440 . . . . . . . A 260 THR CB . 34471 1 950 . 1 . 1 218 218 THR N N 15 112.969 . . . . . . . A 260 THR N . 34471 1 951 . 1 . 1 219 219 HIS H H 1 8.672 . . . . . . . A 261 HIS H . 34471 1 952 . 1 . 1 219 219 HIS C C 13 177.289 . . . . . . . A 261 HIS C . 34471 1 953 . 1 . 1 219 219 HIS CA C 13 59.591 . . . . . . . A 261 HIS CA . 34471 1 954 . 1 . 1 219 219 HIS CB C 13 31.721 . . . . . . . A 261 HIS CB . 34471 1 955 . 1 . 1 219 219 HIS N N 15 121.188 . . . . . . . A 261 HIS N . 34471 1 956 . 1 . 1 220 220 THR H H 1 8.104 . . . . . . . A 262 THR H . 34471 1 957 . 1 . 1 220 220 THR C C 13 175.674 . . . . . . . A 262 THR C . 34471 1 958 . 1 . 1 220 220 THR CA C 13 68.208 . . . . . . . A 262 THR CA . 34471 1 959 . 1 . 1 220 220 THR N N 15 115.367 . . . . . . . A 262 THR N . 34471 1 960 . 1 . 1 221 221 ALA H H 1 8.387 . . . . . . . A 263 ALA H . 34471 1 961 . 1 . 1 221 221 ALA C C 13 177.943 . . . . . . . A 263 ALA C . 34471 1 962 . 1 . 1 221 221 ALA CA C 13 55.844 . . . . . . . A 263 ALA CA . 34471 1 963 . 1 . 1 221 221 ALA CB C 13 17.799 . . . . . . . A 263 ALA CB . 34471 1 964 . 1 . 1 221 221 ALA N N 15 121.749 . . . . . . . A 263 ALA N . 34471 1 965 . 1 . 1 222 222 ARG H H 1 8.036 . . . . . . . A 264 ARG H . 34471 1 966 . 1 . 1 222 222 ARG C C 13 180.408 . . . . . . . A 264 ARG C . 34471 1 967 . 1 . 1 222 222 ARG CA C 13 59.224 . . . . . . . A 264 ARG CA . 34471 1 968 . 1 . 1 222 222 ARG CB C 13 29.467 . . . . . . . A 264 ARG CB . 34471 1 969 . 1 . 1 222 222 ARG N N 15 117.118 . . . . . . . A 264 ARG N . 34471 1 970 . 1 . 1 223 223 MET H H 1 8.116 . . . . . . . A 265 MET H . 34471 1 971 . 1 . 1 223 223 MET C C 13 179.538 . . . . . . . A 265 MET C . 34471 1 972 . 1 . 1 223 223 MET CA C 13 59.548 . . . . . . . A 265 MET CA . 34471 1 973 . 1 . 1 223 223 MET N N 15 119.254 . . . . . . . A 265 MET N . 34471 1 974 . 1 . 1 224 224 ALA H H 1 8.462 . . . . . . . A 266 ALA H . 34471 1 975 . 1 . 1 224 224 ALA C C 13 180.413 . . . . . . . A 266 ALA C . 34471 1 976 . 1 . 1 224 224 ALA CA C 13 54.071 . . . . . . . A 266 ALA CA . 34471 1 977 . 1 . 1 224 224 ALA CB C 13 16.265 . . . . . . . A 266 ALA CB . 34471 1 978 . 1 . 1 224 224 ALA N N 15 122.353 . . . . . . . A 266 ALA N . 34471 1 979 . 1 . 1 225 225 ASP H H 1 8.807 . . . . . . . A 267 ASP H . 34471 1 980 . 1 . 1 225 225 ASP C C 13 178.692 . . . . . . . A 267 ASP C . 34471 1 981 . 1 . 1 225 225 ASP CA C 13 57.200 . . . . . . . A 267 ASP CA . 34471 1 982 . 1 . 1 225 225 ASP CB C 13 39.940 . . . . . . . A 267 ASP CB . 34471 1 983 . 1 . 1 225 225 ASP N N 15 124.833 . . . . . . . A 267 ASP N . 34471 1 984 . 1 . 1 226 226 LYS H H 1 7.243 . . . . . . . A 268 LYS H . 34471 1 985 . 1 . 1 226 226 LYS C C 13 178.300 . . . . . . . A 268 LYS C . 34471 1 986 . 1 . 1 226 226 LYS CA C 13 58.469 . . . . . . . A 268 LYS CA . 34471 1 987 . 1 . 1 226 226 LYS CB C 13 31.556 . . . . . . . A 268 LYS CB . 34471 1 988 . 1 . 1 226 226 LYS N N 15 118.218 . . . . . . . A 268 LYS N . 34471 1 989 . 1 . 1 227 227 LEU H H 1 7.507 . . . . . . . A 269 LEU H . 34471 1 990 . 1 . 1 227 227 LEU C C 13 178.457 . . . . . . . A 269 LEU C . 34471 1 991 . 1 . 1 227 227 LEU CA C 13 56.586 . . . . . . . A 269 LEU CA . 34471 1 992 . 1 . 1 227 227 LEU CB C 13 42.106 . . . . . . . A 269 LEU CB . 34471 1 993 . 1 . 1 227 227 LEU N N 15 118.116 . . . . . . . A 269 LEU N . 34471 1 stop_ save_