data_26838 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26838 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-23 _Entry.Accession_date 2016-06-23 _Entry.Last_release_date 2016-06-24 _Entry.Original_release_date 2016-06-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Wolfgang Peti W. . . . 26838 2 Rebecca Page R. . . . 26838 3 Yang Li Y. . . . 26838 4 Meng Choy M. S. . . 26838 5 Luciana Machado L. . . . 26838 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26838 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 436 26838 '15N chemical shifts' 221 26838 '1H chemical shifts' 221 26838 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 . . 2017-02-20 . original BMRB . 26838 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19224 . 26838 BMRB 26835 'Protein Phosphatase 1B T178A variant' 26838 BMRB 26836 'Protein Tyrosine Phosphatase 1B L192A variant' 26838 BMRB 26837 'Protein Tyrosine Phosphatase 1B N193A variant' 26838 PDB 5K9W . 26838 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26838 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28212750 _Citation.Full_citation . _Citation.Title ; Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell.' _Citation.Journal_name_full . _Citation.Journal_volume 65 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 644 _Citation.Page_last 658 _Citation.Year 2017 _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 Meng Choy M. S. . . 26838 1 2 Yang Li Y. . . . 26838 1 3 Luciana Machado L. . . . 26838 1 4 Christopher Connors C. R. . . 26838 1 5 Xinyu Wei X. . . . 26838 1 6 Rebecca Page R. . . . 26838 1 7 Wolfgang Peti W. . . . 26838 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26838 _Assembly.ID 1 _Assembly.Name 'Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401' _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 'Protein Tyrosine Phosphatase 1B (1-301)' 1 $PTP1B A . yes native no no . . . 26838 1 2 TCS401 2 $entity_OTA A . no native no no . . . 26838 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5K9W . . . . . . 26838 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PTP1B _Entity.Sf_category entity _Entity.Sf_framecode PTP1B _Entity.Entry_ID 26838 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PTP1B_in_complex_with_TCS401 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMASMEMEKEFEQIDKSGS WAAIYQDIRHEASDFPCRVA KLPKNKNRNRYRDVSPFDHS RIKLHQEDNDYINASLIKME EAQRSYILTQGPLPNTCGHF WEMVWEQKSRGVVMLNRVME KGSLKCAQYWPQKEEKEMIF EDTNLKLTLISEDIKSYYTV RQLELENLTTQETREILHFH YTTWPDFGVPESPASFLNFL FKVRESGSLSPEHGPVVVHC SAGIGRSGTFCLADTCLLLM DKRKDPSSVDIKKVLLEMRK FRMGLIQTADQLRFSYLAVI EGAKFIMGDSSVQDQWKELS HEDLEPHN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'GHMAS are a cloning artefact; PTP1B sequence starts with MEMEK' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 308 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 GLY . 26838 1 2 2 HIS . 26838 1 3 3 MET . 26838 1 4 4 ALA . 26838 1 5 5 SER . 26838 1 6 6 MET . 26838 1 7 7 GLU . 26838 1 8 8 MET . 26838 1 9 9 GLU . 26838 1 10 10 LYS . 26838 1 11 11 GLU . 26838 1 12 12 PHE . 26838 1 13 13 GLU . 26838 1 14 14 GLN . 26838 1 15 15 ILE . 26838 1 16 16 ASP . 26838 1 17 17 LYS . 26838 1 18 18 SER . 26838 1 19 19 GLY . 26838 1 20 20 SER . 26838 1 21 21 TRP . 26838 1 22 22 ALA . 26838 1 23 23 ALA . 26838 1 24 24 ILE . 26838 1 25 25 TYR . 26838 1 26 26 GLN . 26838 1 27 27 ASP . 26838 1 28 28 ILE . 26838 1 29 29 ARG . 26838 1 30 30 HIS . 26838 1 31 31 GLU . 26838 1 32 32 ALA . 26838 1 33 33 SER . 26838 1 34 34 ASP . 26838 1 35 35 PHE . 26838 1 36 36 PRO . 26838 1 37 37 CYS . 26838 1 38 38 ARG . 26838 1 39 39 VAL . 26838 1 40 40 ALA . 26838 1 41 41 LYS . 26838 1 42 42 LEU . 26838 1 43 43 PRO . 26838 1 44 44 LYS . 26838 1 45 45 ASN . 26838 1 46 46 LYS . 26838 1 47 47 ASN . 26838 1 48 48 ARG . 26838 1 49 49 ASN . 26838 1 50 50 ARG . 26838 1 51 51 TYR . 26838 1 52 52 ARG . 26838 1 53 53 ASP . 26838 1 54 54 VAL . 26838 1 55 55 SER . 26838 1 56 56 PRO . 26838 1 57 57 PHE . 26838 1 58 58 ASP . 26838 1 59 59 HIS . 26838 1 60 60 SER . 26838 1 61 61 ARG . 26838 1 62 62 ILE . 26838 1 63 63 LYS . 26838 1 64 64 LEU . 26838 1 65 65 HIS . 26838 1 66 66 GLN . 26838 1 67 67 GLU . 26838 1 68 68 ASP . 26838 1 69 69 ASN . 26838 1 70 70 ASP . 26838 1 71 71 TYR . 26838 1 72 72 ILE . 26838 1 73 73 ASN . 26838 1 74 74 ALA . 26838 1 75 75 SER . 26838 1 76 76 LEU . 26838 1 77 77 ILE . 26838 1 78 78 LYS . 26838 1 79 79 MET . 26838 1 80 80 GLU . 26838 1 81 81 GLU . 26838 1 82 82 ALA . 26838 1 83 83 GLN . 26838 1 84 84 ARG . 26838 1 85 85 SER . 26838 1 86 86 TYR . 26838 1 87 87 ILE . 26838 1 88 88 LEU . 26838 1 89 89 THR . 26838 1 90 90 GLN . 26838 1 91 91 GLY . 26838 1 92 92 PRO . 26838 1 93 93 LEU . 26838 1 94 94 PRO . 26838 1 95 95 ASN . 26838 1 96 96 THR . 26838 1 97 97 CYS . 26838 1 98 98 GLY . 26838 1 99 99 HIS . 26838 1 100 100 PHE . 26838 1 101 101 TRP . 26838 1 102 102 GLU . 26838 1 103 103 MET . 26838 1 104 104 VAL . 26838 1 105 105 TRP . 26838 1 106 106 GLU . 26838 1 107 107 GLN . 26838 1 108 108 LYS . 26838 1 109 109 SER . 26838 1 110 110 ARG . 26838 1 111 111 GLY . 26838 1 112 112 VAL . 26838 1 113 113 VAL . 26838 1 114 114 MET . 26838 1 115 115 LEU . 26838 1 116 116 ASN . 26838 1 117 117 ARG . 26838 1 118 118 VAL . 26838 1 119 119 MET . 26838 1 120 120 GLU . 26838 1 121 121 LYS . 26838 1 122 122 GLY . 26838 1 123 123 SER . 26838 1 124 124 LEU . 26838 1 125 125 LYS . 26838 1 126 126 CYS . 26838 1 127 127 ALA . 26838 1 128 128 GLN . 26838 1 129 129 TYR . 26838 1 130 130 TRP . 26838 1 131 131 PRO . 26838 1 132 132 GLN . 26838 1 133 133 LYS . 26838 1 134 134 GLU . 26838 1 135 135 GLU . 26838 1 136 136 LYS . 26838 1 137 137 GLU . 26838 1 138 138 MET . 26838 1 139 139 ILE . 26838 1 140 140 PHE . 26838 1 141 141 GLU . 26838 1 142 142 ASP . 26838 1 143 143 THR . 26838 1 144 144 ASN . 26838 1 145 145 LEU . 26838 1 146 146 LYS . 26838 1 147 147 LEU . 26838 1 148 148 THR . 26838 1 149 149 LEU . 26838 1 150 150 ILE . 26838 1 151 151 SER . 26838 1 152 152 GLU . 26838 1 153 153 ASP . 26838 1 154 154 ILE . 26838 1 155 155 LYS . 26838 1 156 156 SER . 26838 1 157 157 TYR . 26838 1 158 158 TYR . 26838 1 159 159 THR . 26838 1 160 160 VAL . 26838 1 161 161 ARG . 26838 1 162 162 GLN . 26838 1 163 163 LEU . 26838 1 164 164 GLU . 26838 1 165 165 LEU . 26838 1 166 166 GLU . 26838 1 167 167 ASN . 26838 1 168 168 LEU . 26838 1 169 169 THR . 26838 1 170 170 THR . 26838 1 171 171 GLN . 26838 1 172 172 GLU . 26838 1 173 173 THR . 26838 1 174 174 ARG . 26838 1 175 175 GLU . 26838 1 176 176 ILE . 26838 1 177 177 LEU . 26838 1 178 178 HIS . 26838 1 179 179 PHE . 26838 1 180 180 HIS . 26838 1 181 181 TYR . 26838 1 182 182 THR . 26838 1 183 183 THR . 26838 1 184 184 TRP . 26838 1 185 185 PRO . 26838 1 186 186 ASP . 26838 1 187 187 PHE . 26838 1 188 188 GLY . 26838 1 189 189 VAL . 26838 1 190 190 PRO . 26838 1 191 191 GLU . 26838 1 192 192 SER . 26838 1 193 193 PRO . 26838 1 194 194 ALA . 26838 1 195 195 SER . 26838 1 196 196 PHE . 26838 1 197 197 LEU . 26838 1 198 198 ASN . 26838 1 199 199 PHE . 26838 1 200 200 LEU . 26838 1 201 201 PHE . 26838 1 202 202 LYS . 26838 1 203 203 VAL . 26838 1 204 204 ARG . 26838 1 205 205 GLU . 26838 1 206 206 SER . 26838 1 207 207 GLY . 26838 1 208 208 SER . 26838 1 209 209 LEU . 26838 1 210 210 SER . 26838 1 211 211 PRO . 26838 1 212 212 GLU . 26838 1 213 213 HIS . 26838 1 214 214 GLY . 26838 1 215 215 PRO . 26838 1 216 216 VAL . 26838 1 217 217 VAL . 26838 1 218 218 VAL . 26838 1 219 219 HIS . 26838 1 220 220 CYS . 26838 1 221 221 SER . 26838 1 222 222 ALA . 26838 1 223 223 GLY . 26838 1 224 224 ILE . 26838 1 225 225 GLY . 26838 1 226 226 ARG . 26838 1 227 227 SER . 26838 1 228 228 GLY . 26838 1 229 229 THR . 26838 1 230 230 PHE . 26838 1 231 231 CYS . 26838 1 232 232 LEU . 26838 1 233 233 ALA . 26838 1 234 234 ASP . 26838 1 235 235 THR . 26838 1 236 236 CYS . 26838 1 237 237 LEU . 26838 1 238 238 LEU . 26838 1 239 239 LEU . 26838 1 240 240 MET . 26838 1 241 241 ASP . 26838 1 242 242 LYS . 26838 1 243 243 ARG . 26838 1 244 244 LYS . 26838 1 245 245 ASP . 26838 1 246 246 PRO . 26838 1 247 247 SER . 26838 1 248 248 SER . 26838 1 249 249 VAL . 26838 1 250 250 ASP . 26838 1 251 251 ILE . 26838 1 252 252 LYS . 26838 1 253 253 LYS . 26838 1 254 254 VAL . 26838 1 255 255 LEU . 26838 1 256 256 LEU . 26838 1 257 257 GLU . 26838 1 258 258 MET . 26838 1 259 259 ARG . 26838 1 260 260 LYS . 26838 1 261 261 PHE . 26838 1 262 262 ARG . 26838 1 263 263 MET . 26838 1 264 264 GLY . 26838 1 265 265 LEU . 26838 1 266 266 ILE . 26838 1 267 267 GLN . 26838 1 268 268 THR . 26838 1 269 269 ALA . 26838 1 270 270 ASP . 26838 1 271 271 GLN . 26838 1 272 272 LEU . 26838 1 273 273 ARG . 26838 1 274 274 PHE . 26838 1 275 275 SER . 26838 1 276 276 TYR . 26838 1 277 277 LEU . 26838 1 278 278 ALA . 26838 1 279 279 VAL . 26838 1 280 280 ILE . 26838 1 281 281 GLU . 26838 1 282 282 GLY . 26838 1 283 283 ALA . 26838 1 284 284 LYS . 26838 1 285 285 PHE . 26838 1 286 286 ILE . 26838 1 287 287 MET . 26838 1 288 288 GLY . 26838 1 289 289 ASP . 26838 1 290 290 SER . 26838 1 291 291 SER . 26838 1 292 292 VAL . 26838 1 293 293 GLN . 26838 1 294 294 ASP . 26838 1 295 295 GLN . 26838 1 296 296 TRP . 26838 1 297 297 LYS . 26838 1 298 298 GLU . 26838 1 299 299 LEU . 26838 1 300 300 SER . 26838 1 301 301 HIS . 26838 1 302 302 GLU . 26838 1 303 303 ASP . 26838 1 304 304 LEU . 26838 1 305 305 GLU . 26838 1 306 306 PRO . 26838 1 307 307 HIS . 26838 1 308 308 ASN . 26838 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 . GLY 1 1 26838 1 . HIS 2 2 26838 1 . MET 3 3 26838 1 . ALA 4 4 26838 1 . SER 5 5 26838 1 . MET 6 6 26838 1 . GLU 7 7 26838 1 . MET 8 8 26838 1 . GLU 9 9 26838 1 . LYS 10 10 26838 1 . GLU 11 11 26838 1 . PHE 12 12 26838 1 . GLU 13 13 26838 1 . GLN 14 14 26838 1 . ILE 15 15 26838 1 . ASP 16 16 26838 1 . LYS 17 17 26838 1 . SER 18 18 26838 1 . GLY 19 19 26838 1 . SER 20 20 26838 1 . TRP 21 21 26838 1 . ALA 22 22 26838 1 . ALA 23 23 26838 1 . ILE 24 24 26838 1 . TYR 25 25 26838 1 . GLN 26 26 26838 1 . ASP 27 27 26838 1 . ILE 28 28 26838 1 . ARG 29 29 26838 1 . HIS 30 30 26838 1 . GLU 31 31 26838 1 . ALA 32 32 26838 1 . SER 33 33 26838 1 . ASP 34 34 26838 1 . PHE 35 35 26838 1 . PRO 36 36 26838 1 . CYS 37 37 26838 1 . ARG 38 38 26838 1 . VAL 39 39 26838 1 . ALA 40 40 26838 1 . LYS 41 41 26838 1 . LEU 42 42 26838 1 . PRO 43 43 26838 1 . LYS 44 44 26838 1 . ASN 45 45 26838 1 . LYS 46 46 26838 1 . ASN 47 47 26838 1 . ARG 48 48 26838 1 . ASN 49 49 26838 1 . ARG 50 50 26838 1 . TYR 51 51 26838 1 . ARG 52 52 26838 1 . ASP 53 53 26838 1 . VAL 54 54 26838 1 . SER 55 55 26838 1 . PRO 56 56 26838 1 . PHE 57 57 26838 1 . ASP 58 58 26838 1 . HIS 59 59 26838 1 . SER 60 60 26838 1 . ARG 61 61 26838 1 . ILE 62 62 26838 1 . LYS 63 63 26838 1 . LEU 64 64 26838 1 . HIS 65 65 26838 1 . GLN 66 66 26838 1 . GLU 67 67 26838 1 . ASP 68 68 26838 1 . ASN 69 69 26838 1 . ASP 70 70 26838 1 . TYR 71 71 26838 1 . ILE 72 72 26838 1 . ASN 73 73 26838 1 . ALA 74 74 26838 1 . SER 75 75 26838 1 . LEU 76 76 26838 1 . ILE 77 77 26838 1 . LYS 78 78 26838 1 . MET 79 79 26838 1 . GLU 80 80 26838 1 . GLU 81 81 26838 1 . ALA 82 82 26838 1 . GLN 83 83 26838 1 . ARG 84 84 26838 1 . SER 85 85 26838 1 . TYR 86 86 26838 1 . ILE 87 87 26838 1 . LEU 88 88 26838 1 . THR 89 89 26838 1 . GLN 90 90 26838 1 . GLY 91 91 26838 1 . PRO 92 92 26838 1 . LEU 93 93 26838 1 . PRO 94 94 26838 1 . ASN 95 95 26838 1 . THR 96 96 26838 1 . CYS 97 97 26838 1 . GLY 98 98 26838 1 . HIS 99 99 26838 1 . PHE 100 100 26838 1 . TRP 101 101 26838 1 . GLU 102 102 26838 1 . MET 103 103 26838 1 . VAL 104 104 26838 1 . TRP 105 105 26838 1 . GLU 106 106 26838 1 . GLN 107 107 26838 1 . LYS 108 108 26838 1 . SER 109 109 26838 1 . ARG 110 110 26838 1 . GLY 111 111 26838 1 . VAL 112 112 26838 1 . VAL 113 113 26838 1 . MET 114 114 26838 1 . LEU 115 115 26838 1 . ASN 116 116 26838 1 . ARG 117 117 26838 1 . VAL 118 118 26838 1 . MET 119 119 26838 1 . GLU 120 120 26838 1 . LYS 121 121 26838 1 . GLY 122 122 26838 1 . SER 123 123 26838 1 . LEU 124 124 26838 1 . LYS 125 125 26838 1 . CYS 126 126 26838 1 . ALA 127 127 26838 1 . GLN 128 128 26838 1 . TYR 129 129 26838 1 . TRP 130 130 26838 1 . PRO 131 131 26838 1 . GLN 132 132 26838 1 . LYS 133 133 26838 1 . GLU 134 134 26838 1 . GLU 135 135 26838 1 . LYS 136 136 26838 1 . GLU 137 137 26838 1 . MET 138 138 26838 1 . ILE 139 139 26838 1 . PHE 140 140 26838 1 . GLU 141 141 26838 1 . ASP 142 142 26838 1 . THR 143 143 26838 1 . ASN 144 144 26838 1 . LEU 145 145 26838 1 . LYS 146 146 26838 1 . LEU 147 147 26838 1 . THR 148 148 26838 1 . LEU 149 149 26838 1 . ILE 150 150 26838 1 . SER 151 151 26838 1 . GLU 152 152 26838 1 . ASP 153 153 26838 1 . ILE 154 154 26838 1 . LYS 155 155 26838 1 . SER 156 156 26838 1 . TYR 157 157 26838 1 . TYR 158 158 26838 1 . THR 159 159 26838 1 . VAL 160 160 26838 1 . ARG 161 161 26838 1 . GLN 162 162 26838 1 . LEU 163 163 26838 1 . GLU 164 164 26838 1 . LEU 165 165 26838 1 . GLU 166 166 26838 1 . ASN 167 167 26838 1 . LEU 168 168 26838 1 . THR 169 169 26838 1 . THR 170 170 26838 1 . GLN 171 171 26838 1 . GLU 172 172 26838 1 . THR 173 173 26838 1 . ARG 174 174 26838 1 . GLU 175 175 26838 1 . ILE 176 176 26838 1 . LEU 177 177 26838 1 . HIS 178 178 26838 1 . PHE 179 179 26838 1 . HIS 180 180 26838 1 . TYR 181 181 26838 1 . THR 182 182 26838 1 . THR 183 183 26838 1 . TRP 184 184 26838 1 . PRO 185 185 26838 1 . ASP 186 186 26838 1 . PHE 187 187 26838 1 . GLY 188 188 26838 1 . VAL 189 189 26838 1 . PRO 190 190 26838 1 . GLU 191 191 26838 1 . SER 192 192 26838 1 . PRO 193 193 26838 1 . ALA 194 194 26838 1 . SER 195 195 26838 1 . PHE 196 196 26838 1 . LEU 197 197 26838 1 . ASN 198 198 26838 1 . PHE 199 199 26838 1 . LEU 200 200 26838 1 . PHE 201 201 26838 1 . LYS 202 202 26838 1 . VAL 203 203 26838 1 . ARG 204 204 26838 1 . GLU 205 205 26838 1 . SER 206 206 26838 1 . GLY 207 207 26838 1 . SER 208 208 26838 1 . LEU 209 209 26838 1 . SER 210 210 26838 1 . PRO 211 211 26838 1 . GLU 212 212 26838 1 . HIS 213 213 26838 1 . GLY 214 214 26838 1 . PRO 215 215 26838 1 . VAL 216 216 26838 1 . VAL 217 217 26838 1 . VAL 218 218 26838 1 . HIS 219 219 26838 1 . CYS 220 220 26838 1 . SER 221 221 26838 1 . ALA 222 222 26838 1 . GLY 223 223 26838 1 . ILE 224 224 26838 1 . GLY 225 225 26838 1 . ARG 226 226 26838 1 . SER 227 227 26838 1 . GLY 228 228 26838 1 . THR 229 229 26838 1 . PHE 230 230 26838 1 . CYS 231 231 26838 1 . LEU 232 232 26838 1 . ALA 233 233 26838 1 . ASP 234 234 26838 1 . THR 235 235 26838 1 . CYS 236 236 26838 1 . LEU 237 237 26838 1 . LEU 238 238 26838 1 . LEU 239 239 26838 1 . MET 240 240 26838 1 . ASP 241 241 26838 1 . LYS 242 242 26838 1 . ARG 243 243 26838 1 . LYS 244 244 26838 1 . ASP 245 245 26838 1 . PRO 246 246 26838 1 . SER 247 247 26838 1 . SER 248 248 26838 1 . VAL 249 249 26838 1 . ASP 250 250 26838 1 . ILE 251 251 26838 1 . LYS 252 252 26838 1 . LYS 253 253 26838 1 . VAL 254 254 26838 1 . LEU 255 255 26838 1 . LEU 256 256 26838 1 . GLU 257 257 26838 1 . MET 258 258 26838 1 . ARG 259 259 26838 1 . LYS 260 260 26838 1 . PHE 261 261 26838 1 . ARG 262 262 26838 1 . MET 263 263 26838 1 . GLY 264 264 26838 1 . LEU 265 265 26838 1 . ILE 266 266 26838 1 . GLN 267 267 26838 1 . THR 268 268 26838 1 . ALA 269 269 26838 1 . ASP 270 270 26838 1 . GLN 271 271 26838 1 . LEU 272 272 26838 1 . ARG 273 273 26838 1 . PHE 274 274 26838 1 . SER 275 275 26838 1 . TYR 276 276 26838 1 . LEU 277 277 26838 1 . ALA 278 278 26838 1 . VAL 279 279 26838 1 . ILE 280 280 26838 1 . GLU 281 281 26838 1 . GLY 282 282 26838 1 . ALA 283 283 26838 1 . LYS 284 284 26838 1 . PHE 285 285 26838 1 . ILE 286 286 26838 1 . MET 287 287 26838 1 . GLY 288 288 26838 1 . ASP 289 289 26838 1 . SER 290 290 26838 1 . SER 291 291 26838 1 . VAL 292 292 26838 1 . GLN 293 293 26838 1 . ASP 294 294 26838 1 . GLN 295 295 26838 1 . TRP 296 296 26838 1 . LYS 297 297 26838 1 . GLU 298 298 26838 1 . LEU 299 299 26838 1 . SER 300 300 26838 1 . HIS 301 301 26838 1 . GLU 302 302 26838 1 . ASP 303 303 26838 1 . LEU 304 304 26838 1 . GLU 305 305 26838 1 . PRO 306 306 26838 1 . HIS 307 307 26838 1 . ASN 308 308 26838 1 stop_ save_ save_entity_OTA _Entity.Sf_category entity _Entity.Sf_framecode entity_OTA _Entity.Entry_ID 26838 _Entity.ID 2 _Entity.BMRB_code OTA _Entity.Name '2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID' _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 OTA _Entity.Nonpolymer_comp_label $chem_comp_OTA _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 270.262 _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-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID' BMRB 26838 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID' BMRB 26838 2 OTA 'Three letter code' 26838 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 OTA $chem_comp_OTA 26838 2 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 26838 _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 $PTP1B . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26838 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 26838 _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 $PTP1B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pRP1B . . . 26838 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OTA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OTA _Chem_comp.Entry_ID 26838 _Chem_comp.ID OTA _Chem_comp.Provenance PDB _Chem_comp.Name '2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OTA _Chem_comp.PDB_code OTA _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 OTA _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 18 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H10 N2 O5 S' _Chem_comp.Formula_weight 270.262 _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 1C88 _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 C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 26838 OTA C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26838 OTA InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17) InChI InChI 1.03 26838 OTA O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2 SMILES ACDLabs 10.04 26838 OTA OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O SMILES CACTVS 3.341 26838 OTA OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O SMILES_CANONICAL CACTVS 3.341 26838 OTA ZIBMATWHOAGNTR-UHFFFAOYSA-N InChIKey InChI 1.03 26838 OTA 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-(carboxycarbonylamino)-4,5,6,7-tetrahydrothieno[5,4-c]pyridine-3-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26838 OTA '2-[(carboxycarbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 26838 OTA 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 45.336 . 10.374 . -0.275 . -1.321 0.415 -4.351 1 . 26838 OTA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 45.822 . 10.629 . 1.101 . -2.084 -0.033 -3.174 2 . 26838 OTA C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 45.322 . 11.995 . 1.528 . -1.179 -0.017 -1.983 3 . 26838 OTA C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 44.587 . 12.817 . 0.726 . 0.174 0.017 -2.010 4 . 26838 OTA C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 43.923 . 12.414 . -0.560 . 0.896 0.035 -3.353 5 . 26838 OTA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 43.932 . 10.899 . -0.646 . -0.107 -0.405 -4.424 6 . 26838 OTA S13 S13 S13 S13 . S . . N 0 . . . 1 yes no . . . . 45.801 . 12.762 . 3.077 . -1.594 -0.031 -0.265 7 . 26838 OTA C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 44.916 . 14.138 . 2.571 . 0.002 0.009 0.408 8 . 26838 OTA C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 44.352 . 14.096 . 1.366 . 0.821 0.039 -0.715 9 . 26838 OTA C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 43.668 . 15.297 . 0.859 . 2.280 0.085 -0.593 10 . 26838 OTA O17 O17 O17 O17 . O . . N 0 . . . 1 no no . . . . 43.303 . 16.212 . 1.549 . 2.988 -1.060 -0.535 11 . 26838 OTA O18 O18 O18 O18 . O . . N 0 . . . 1 no no . . . . 43.489 . 15.218 . -0.440 . 2.852 1.157 -0.543 12 . 26838 OTA N19 N19 N19 N19 . N . . N 0 . . . 1 no no . . . . 44.814 . 15.281 . 3.435 . 0.371 0.017 1.742 13 . 26838 OTA C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 45.436 . 15.448 . 4.613 . -0.572 -0.009 2.703 14 . 26838 OTA C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 45.208 . 16.831 . 5.182 . -0.173 -0.001 4.141 15 . 26838 OTA O22 O22 O22 O22 . O . . N 0 . . . 1 no no . . . . 46.019 . 17.423 . 5.811 . -1.116 -0.028 5.101 16 . 26838 OTA O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 43.910 . 17.299 . 5.061 . 1.000 0.029 4.445 17 . 26838 OTA O24 O24 O24 O24 . O . . N 0 . . . 1 no no . . . . 46.047 . 14.565 . 5.264 . -1.747 -0.040 2.399 18 . 26838 OTA H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 45.383 . 9.373 . -0.469 . -1.876 0.184 -5.162 19 . 26838 OTA H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 45.536 . 9.822 . 1.815 . -2.451 -1.046 -3.340 20 . 26838 OTA H22A H22A H22A 2H2 . H . . N 0 . . . 0 no no . . . . 46.928 . 10.526 . 1.193 . -2.925 0.638 -3.004 21 . 26838 OTA H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 42.900 . 12.844 . -0.668 . 1.738 -0.656 -3.329 22 . 26838 OTA H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 44.385 . 12.897 . -1.452 . 1.250 1.043 -3.569 23 . 26838 OTA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 43.593 . 10.530 . -1.642 . -0.369 -1.451 -4.266 24 . 26838 OTA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 43.130 . 10.436 . -0.024 . 0.344 -0.293 -5.410 25 . 26838 OTA H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 42.861 . 16.987 . 1.221 . 3.952 -1.029 -0.455 26 . 26838 OTA H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 44.225 . 16.074 . 3.179 . 1.310 0.042 1.984 27 . 26838 OTA H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 45.875 . 18.291 . 6.168 . -0.858 -0.023 6.033 28 . 26838 OTA 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 N1 C2 no N 1 . 26838 OTA 2 . SING N1 C6 no N 2 . 26838 OTA 3 . SING N1 H1 no N 3 . 26838 OTA 4 . SING C2 C3 no N 4 . 26838 OTA 5 . SING C2 H21 no N 5 . 26838 OTA 6 . SING C2 H22A no N 6 . 26838 OTA 7 . DOUB C3 C4 yes N 7 . 26838 OTA 8 . SING C3 S13 yes N 8 . 26838 OTA 9 . SING C4 C5 no N 9 . 26838 OTA 10 . SING C4 C15 yes N 10 . 26838 OTA 11 . SING C5 C6 no N 11 . 26838 OTA 12 . SING C5 H51 no N 12 . 26838 OTA 13 . SING C5 H52 no N 13 . 26838 OTA 14 . SING C6 H61 no N 14 . 26838 OTA 15 . SING C6 H62 no N 15 . 26838 OTA 16 . SING S13 C14 yes N 16 . 26838 OTA 17 . DOUB C14 C15 yes N 17 . 26838 OTA 18 . SING C14 N19 no N 18 . 26838 OTA 19 . SING C15 C16 no N 19 . 26838 OTA 20 . SING C16 O17 no N 20 . 26838 OTA 21 . DOUB C16 O18 no N 21 . 26838 OTA 22 . SING O17 H17 no N 22 . 26838 OTA 23 . SING N19 C20 no N 23 . 26838 OTA 24 . SING N19 H19 no N 24 . 26838 OTA 25 . SING C20 C21 no N 25 . 26838 OTA 26 . DOUB C20 O24 no N 26 . 26838 OTA 27 . SING C21 O22 no N 27 . 26838 OTA 28 . DOUB C21 O23 no N 28 . 26838 OTA 29 . SING O22 H22 no N 29 . 26838 OTA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26838 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'PTP1B in complex with TCS401' '[U-99% 2H; U-99% 15N]' . . 1 $PTP1B . . 0.2 . . mM . . . . 26838 1 2 TCS401 'natural abundance' . . . . . . 0.6 . . mM . . . . 26838 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 26838 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 26838 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 26838 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26838 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26838 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26838 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'PTP1B in complex with TCS401' '[U-99% 2H; U-99% 13C; U-99% 15N]' . . 1 $PTP1B . . 0.2 . . mM . . . . 26838 2 2 TCS401 'natural abundance' . . . . . . 0.6 . . mM . . . . 26838 2 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 26838 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 26838 2 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 26838 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26838 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26838 2 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 26838 _Sample_condition_list.ID 1 _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' 0.2 . M 26838 1 pH 6.8 . pH 26838 1 pressure 1 . atm 26838 1 temperature 298 . K 26838 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26838 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26838 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26838 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26838 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26838 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26838 2 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 26838 _Software.ID 3 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26838 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26838 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26838 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 26838 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker 'Avance III HD' . 850 . . . 26838 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 26838 _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 TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26838 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26838 1 3 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26838 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26838 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26838 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26838 _Chem_shift_reference.ID 1 _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 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26838 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26838 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26838 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26838 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 TROSY' . . . 26838 1 2 '3D HNCA' . . . 26838 1 3 '3D HN(CO)CA' . . . 26838 1 4 '3D HNCACB' . . . 26838 1 5 '3D CBCA(CO)NH' . . . 26838 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 5 5 SER H H 1 7.677 0.003 . 1 . . . . 5 SER H . 26838 1 2 . 1 1 5 5 SER CA C 13 60.883 0.260 . 1 . . . . 5 SER CA . 26838 1 3 . 1 1 5 5 SER CB C 13 62.018 0.260 . 1 . . . . 5 SER CB . 26838 1 4 . 1 1 5 5 SER N N 15 114.818 0.130 . 1 . . . . 5 SER N . 26838 1 5 . 1 1 6 6 MET H H 1 8.594 0.003 . 1 . . . . 6 MET H . 26838 1 6 . 1 1 6 6 MET CA C 13 59.242 0.260 . 1 . . . . 6 MET CA . 26838 1 7 . 1 1 6 6 MET CB C 13 32.982 0.260 . 1 . . . . 6 MET CB . 26838 1 8 . 1 1 6 6 MET N N 15 119.310 0.130 . 1 . . . . 6 MET N . 26838 1 9 . 1 1 7 7 GLU H H 1 7.895 0.003 . 1 . . . . 7 GLU H . 26838 1 10 . 1 1 7 7 GLU CA C 13 59.357 0.260 . 1 . . . . 7 GLU CA . 26838 1 11 . 1 1 7 7 GLU N N 15 119.614 0.130 . 1 . . . . 7 GLU N . 26838 1 12 . 1 1 8 8 MET H H 1 7.634 0.003 . 1 . . . . 8 MET H . 26838 1 13 . 1 1 8 8 MET CA C 13 58.805 0.260 . 1 . . . . 8 MET CA . 26838 1 14 . 1 1 8 8 MET CB C 13 31.054 0.260 . 1 . . . . 8 MET CB . 26838 1 15 . 1 1 8 8 MET N N 15 120.883 0.130 . 1 . . . . 8 MET N . 26838 1 16 . 1 1 10 10 LYS H H 1 8.305 0.003 . 1 . . . . 10 LYS H . 26838 1 17 . 1 1 10 10 LYS CA C 13 58.759 0.260 . 1 . . . . 10 LYS CA . 26838 1 18 . 1 1 10 10 LYS N N 15 120.045 0.130 . 1 . . . . 10 LYS N . 26838 1 19 . 1 1 11 11 GLU H H 1 8.194 0.003 . 1 . . . . 11 GLU H . 26838 1 20 . 1 1 11 11 GLU CA C 13 58.975 0.260 . 1 . . . . 11 GLU CA . 26838 1 21 . 1 1 11 11 GLU CB C 13 29.173 0.260 . 1 . . . . 11 GLU CB . 26838 1 22 . 1 1 11 11 GLU N N 15 121.776 0.130 . 1 . . . . 11 GLU N . 26838 1 23 . 1 1 12 12 PHE H H 1 8.438 0.003 . 1 . . . . 12 PHE H . 26838 1 24 . 1 1 12 12 PHE CA C 13 61.914 0.260 . 1 . . . . 12 PHE CA . 26838 1 25 . 1 1 12 12 PHE CB C 13 39.134 0.260 . 1 . . . . 12 PHE CB . 26838 1 26 . 1 1 12 12 PHE N N 15 119.631 0.130 . 1 . . . . 12 PHE N . 26838 1 27 . 1 1 13 13 GLU H H 1 8.134 0.003 . 1 . . . . 13 GLU H . 26838 1 28 . 1 1 13 13 GLU CA C 13 58.951 0.260 . 1 . . . . 13 GLU CA . 26838 1 29 . 1 1 13 13 GLU CB C 13 28.998 0.260 . 1 . . . . 13 GLU CB . 26838 1 30 . 1 1 13 13 GLU N N 15 117.825 0.130 . 1 . . . . 13 GLU N . 26838 1 31 . 1 1 14 14 GLN H H 1 7.692 0.003 . 1 . . . . 14 GLN H . 26838 1 32 . 1 1 14 14 GLN CA C 13 58.465 0.260 . 1 . . . . 14 GLN CA . 26838 1 33 . 1 1 14 14 GLN CB C 13 27.436 0.260 . 1 . . . . 14 GLN CB . 26838 1 34 . 1 1 14 14 GLN N N 15 118.979 0.130 . 1 . . . . 14 GLN N . 26838 1 35 . 1 1 15 15 ILE H H 1 8.013 0.003 . 1 . . . . 15 ILE H . 26838 1 36 . 1 1 15 15 ILE CA C 13 64.120 0.260 . 1 . . . . 15 ILE CA . 26838 1 37 . 1 1 15 15 ILE CB C 13 37.126 0.260 . 1 . . . . 15 ILE CB . 26838 1 38 . 1 1 15 15 ILE N N 15 123.185 0.130 . 1 . . . . 15 ILE N . 26838 1 39 . 1 1 16 16 ASP H H 1 8.371 0.003 . 1 . . . . 16 ASP H . 26838 1 40 . 1 1 16 16 ASP CA C 13 57.382 0.260 . 1 . . . . 16 ASP CA . 26838 1 41 . 1 1 16 16 ASP CB C 13 41.022 0.260 . 1 . . . . 16 ASP CB . 26838 1 42 . 1 1 16 16 ASP N N 15 119.937 0.130 . 1 . . . . 16 ASP N . 26838 1 43 . 1 1 17 17 LYS H H 1 8.262 0.003 . 1 . . . . 17 LYS H . 26838 1 44 . 1 1 17 17 LYS CA C 13 58.387 0.260 . 1 . . . . 17 LYS CA . 26838 1 45 . 1 1 17 17 LYS CB C 13 31.253 0.260 . 1 . . . . 17 LYS CB . 26838 1 46 . 1 1 17 17 LYS N N 15 118.141 0.130 . 1 . . . . 17 LYS N . 26838 1 47 . 1 1 18 18 SER H H 1 7.391 0.003 . 1 . . . . 18 SER H . 26838 1 48 . 1 1 18 18 SER CA C 13 58.186 0.260 . 1 . . . . 18 SER CA . 26838 1 49 . 1 1 18 18 SER CB C 13 63.769 0.260 . 1 . . . . 18 SER CB . 26838 1 50 . 1 1 18 18 SER N N 15 111.593 0.130 . 1 . . . . 18 SER N . 26838 1 51 . 1 1 19 19 GLY H H 1 7.735 0.003 . 1 . . . . 19 GLY H . 26838 1 52 . 1 1 19 19 GLY CA C 13 46.446 0.260 . 1 . . . . 19 GLY CA . 26838 1 53 . 1 1 19 19 GLY N N 15 113.169 0.130 . 1 . . . . 19 GLY N . 26838 1 54 . 1 1 20 20 SER H H 1 7.670 0.003 . 1 . . . . 20 SER H . 26838 1 55 . 1 1 20 20 SER CA C 13 58.211 0.260 . 1 . . . . 20 SER CA . 26838 1 56 . 1 1 20 20 SER CB C 13 62.805 0.260 . 1 . . . . 20 SER CB . 26838 1 57 . 1 1 20 20 SER N N 15 111.845 0.130 . 1 . . . . 20 SER N . 26838 1 58 . 1 1 21 21 TRP H H 1 7.066 0.003 . 1 . . . . 21 TRP H . 26838 1 59 . 1 1 21 21 TRP CA C 13 59.938 0.260 . 1 . . . . 21 TRP CA . 26838 1 60 . 1 1 21 21 TRP CB C 13 28.312 0.260 . 1 . . . . 21 TRP CB . 26838 1 61 . 1 1 21 21 TRP N N 15 122.161 0.130 . 1 . . . . 21 TRP N . 26838 1 62 . 1 1 22 22 ALA H H 1 8.590 0.003 . 1 . . . . 22 ALA H . 26838 1 63 . 1 1 22 22 ALA CA C 13 55.141 0.260 . 1 . . . . 22 ALA CA . 26838 1 64 . 1 1 22 22 ALA CB C 13 16.837 0.260 . 1 . . . . 22 ALA CB . 26838 1 65 . 1 1 22 22 ALA N N 15 120.011 0.130 . 1 . . . . 22 ALA N . 26838 1 66 . 1 1 23 23 ALA H H 1 7.601 0.003 . 1 . . . . 23 ALA H . 26838 1 67 . 1 1 23 23 ALA CA C 13 54.688 0.260 . 1 . . . . 23 ALA CA . 26838 1 68 . 1 1 23 23 ALA CB C 13 17.150 0.260 . 1 . . . . 23 ALA CB . 26838 1 69 . 1 1 23 23 ALA N N 15 123.026 0.130 . 1 . . . . 23 ALA N . 26838 1 70 . 1 1 24 24 ILE H H 1 7.838 0.003 . 1 . . . . 24 ILE H . 26838 1 71 . 1 1 24 24 ILE CA C 13 63.107 0.260 . 1 . . . . 24 ILE CA . 26838 1 72 . 1 1 24 24 ILE CB C 13 36.291 0.260 . 1 . . . . 24 ILE CB . 26838 1 73 . 1 1 24 24 ILE N N 15 119.700 0.130 . 1 . . . . 24 ILE N . 26838 1 74 . 1 1 25 25 TYR H H 1 8.517 0.003 . 1 . . . . 25 TYR H . 26838 1 75 . 1 1 25 25 TYR CA C 13 61.454 0.260 . 1 . . . . 25 TYR CA . 26838 1 76 . 1 1 25 25 TYR CB C 13 37.771 0.260 . 1 . . . . 25 TYR CB . 26838 1 77 . 1 1 25 25 TYR N N 15 120.628 0.130 . 1 . . . . 25 TYR N . 26838 1 78 . 1 1 26 26 GLN H H 1 8.097 0.003 . 1 . . . . 26 GLN H . 26838 1 79 . 1 1 26 26 GLN CA C 13 58.481 0.260 . 1 . . . . 26 GLN CA . 26838 1 80 . 1 1 26 26 GLN CB C 13 26.740 0.260 . 1 . . . . 26 GLN CB . 26838 1 81 . 1 1 26 26 GLN N N 15 118.345 0.130 . 1 . . . . 26 GLN N . 26838 1 82 . 1 1 27 27 ASP H H 1 7.789 0.003 . 1 . . . . 27 ASP H . 26838 1 83 . 1 1 27 27 ASP CA C 13 57.511 0.260 . 1 . . . . 27 ASP CA . 26838 1 84 . 1 1 27 27 ASP CB C 13 39.874 0.260 . 1 . . . . 27 ASP CB . 26838 1 85 . 1 1 27 27 ASP N N 15 121.143 0.130 . 1 . . . . 27 ASP N . 26838 1 86 . 1 1 28 28 ILE H H 1 7.635 0.003 . 1 . . . . 28 ILE H . 26838 1 87 . 1 1 28 28 ILE CA C 13 64.490 0.260 . 1 . . . . 28 ILE CA . 26838 1 88 . 1 1 28 28 ILE CB C 13 36.274 0.260 . 1 . . . . 28 ILE CB . 26838 1 89 . 1 1 28 28 ILE N N 15 120.468 0.130 . 1 . . . . 28 ILE N . 26838 1 90 . 1 1 29 29 ARG H H 1 7.637 0.003 . 1 . . . . 29 ARG H . 26838 1 91 . 1 1 29 29 ARG CA C 13 59.570 0.260 . 1 . . . . 29 ARG CA . 26838 1 92 . 1 1 29 29 ARG CB C 13 28.857 0.260 . 1 . . . . 29 ARG CB . 26838 1 93 . 1 1 29 29 ARG N N 15 117.595 0.130 . 1 . . . . 29 ARG N . 26838 1 94 . 1 1 30 30 HIS H H 1 8.050 0.003 . 1 . . . . 30 HIS H . 26838 1 95 . 1 1 30 30 HIS CA C 13 57.538 0.260 . 1 . . . . 30 HIS CA . 26838 1 96 . 1 1 30 30 HIS CB C 13 28.885 0.260 . 1 . . . . 30 HIS CB . 26838 1 97 . 1 1 30 30 HIS N N 15 116.735 0.130 . 1 . . . . 30 HIS N . 26838 1 98 . 1 1 31 31 GLU H H 1 7.805 0.003 . 1 . . . . 31 GLU H . 26838 1 99 . 1 1 31 31 GLU CA C 13 55.915 0.260 . 1 . . . . 31 GLU CA . 26838 1 100 . 1 1 31 31 GLU CB C 13 30.143 0.260 . 1 . . . . 31 GLU CB . 26838 1 101 . 1 1 31 31 GLU N N 15 117.875 0.130 . 1 . . . . 31 GLU N . 26838 1 102 . 1 1 32 32 ALA H H 1 7.315 0.003 . 1 . . . . 32 ALA H . 26838 1 103 . 1 1 32 32 ALA CA C 13 52.375 0.260 . 1 . . . . 32 ALA CA . 26838 1 104 . 1 1 32 32 ALA CB C 13 18.411 0.260 . 1 . . . . 32 ALA CB . 26838 1 105 . 1 1 32 32 ALA N N 15 123.577 0.130 . 1 . . . . 32 ALA N . 26838 1 106 . 1 1 33 33 SER H H 1 7.893 0.003 . 1 . . . . 33 SER H . 26838 1 107 . 1 1 33 33 SER CA C 13 59.218 0.260 . 1 . . . . 33 SER CA . 26838 1 108 . 1 1 33 33 SER CB C 13 64.193 0.260 . 1 . . . . 33 SER CB . 26838 1 109 . 1 1 33 33 SER N N 15 117.522 0.130 . 1 . . . . 33 SER N . 26838 1 110 . 1 1 34 34 ASP H H 1 8.010 0.003 . 1 . . . . 34 ASP H . 26838 1 111 . 1 1 34 34 ASP CA C 13 53.227 0.260 . 1 . . . . 34 ASP CA . 26838 1 112 . 1 1 34 34 ASP CB C 13 42.749 0.260 . 1 . . . . 34 ASP CB . 26838 1 113 . 1 1 34 34 ASP N N 15 123.033 0.130 . 1 . . . . 34 ASP N . 26838 1 114 . 1 1 35 35 PHE H H 1 6.473 0.003 . 1 . . . . 35 PHE H . 26838 1 115 . 1 1 35 35 PHE CA C 13 54.697 0.260 . 1 . . . . 35 PHE CA . 26838 1 116 . 1 1 35 35 PHE CB C 13 40.004 0.260 . 1 . . . . 35 PHE CB . 26838 1 117 . 1 1 35 35 PHE N N 15 120.023 0.130 . 1 . . . . 35 PHE N . 26838 1 118 . 1 1 36 36 PRO CA C 13 63.974 0.260 . 1 . . . . 36 PRO CA . 26838 1 119 . 1 1 36 36 PRO CB C 13 31.908 0.260 . 1 . . . . 36 PRO CB . 26838 1 120 . 1 1 37 37 CYS H H 1 9.043 0.003 . 1 . . . . 37 CYS H . 26838 1 121 . 1 1 37 37 CYS CA C 13 55.983 0.260 . 1 . . . . 37 CYS CA . 26838 1 122 . 1 1 37 37 CYS CB C 13 27.784 0.260 . 1 . . . . 37 CYS CB . 26838 1 123 . 1 1 37 37 CYS N N 15 126.944 0.130 . 1 . . . . 37 CYS N . 26838 1 124 . 1 1 38 38 ARG H H 1 9.416 0.003 . 1 . . . . 38 ARG H . 26838 1 125 . 1 1 38 38 ARG CA C 13 59.408 0.260 . 1 . . . . 38 ARG CA . 26838 1 126 . 1 1 38 38 ARG CB C 13 29.526 0.260 . 1 . . . . 38 ARG CB . 26838 1 127 . 1 1 38 38 ARG N N 15 122.300 0.130 . 1 . . . . 38 ARG N . 26838 1 128 . 1 1 39 39 VAL H H 1 9.492 0.003 . 1 . . . . 39 VAL H . 26838 1 129 . 1 1 39 39 VAL CA C 13 66.453 0.260 . 1 . . . . 39 VAL CA . 26838 1 130 . 1 1 39 39 VAL CB C 13 29.878 0.260 . 1 . . . . 39 VAL CB . 26838 1 131 . 1 1 39 39 VAL N N 15 121.723 0.130 . 1 . . . . 39 VAL N . 26838 1 132 . 1 1 40 40 ALA H H 1 8.378 0.003 . 1 . . . . 40 ALA H . 26838 1 133 . 1 1 40 40 ALA CA C 13 54.150 0.260 . 1 . . . . 40 ALA CA . 26838 1 134 . 1 1 40 40 ALA CB C 13 20.290 0.260 . 1 . . . . 40 ALA CB . 26838 1 135 . 1 1 40 40 ALA N N 15 121.682 0.130 . 1 . . . . 40 ALA N . 26838 1 136 . 1 1 41 41 LYS H H 1 6.706 0.003 . 1 . . . . 41 LYS H . 26838 1 137 . 1 1 41 41 LYS CA C 13 54.542 0.260 . 1 . . . . 41 LYS CA . 26838 1 138 . 1 1 41 41 LYS CB C 13 31.843 0.260 . 1 . . . . 41 LYS CB . 26838 1 139 . 1 1 41 41 LYS N N 15 111.472 0.130 . 1 . . . . 41 LYS N . 26838 1 140 . 1 1 42 42 LEU H H 1 7.372 0.003 . 1 . . . . 42 LEU H . 26838 1 141 . 1 1 42 42 LEU CA C 13 53.720 0.260 . 1 . . . . 42 LEU CA . 26838 1 142 . 1 1 42 42 LEU CB C 13 40.163 0.260 . 1 . . . . 42 LEU CB . 26838 1 143 . 1 1 42 42 LEU N N 15 123.986 0.130 . 1 . . . . 42 LEU N . 26838 1 144 . 1 1 44 44 LYS H H 1 8.037 0.003 . 1 . . . . 44 LYS H . 26838 1 145 . 1 1 44 44 LYS CA C 13 57.590 0.260 . 1 . . . . 44 LYS CA . 26838 1 146 . 1 1 44 44 LYS CB C 13 30.412 0.260 . 1 . . . . 44 LYS CB . 26838 1 147 . 1 1 44 44 LYS N N 15 114.427 0.130 . 1 . . . . 44 LYS N . 26838 1 148 . 1 1 45 45 ASN H H 1 7.636 0.003 . 1 . . . . 45 ASN H . 26838 1 149 . 1 1 45 45 ASN CA C 13 52.536 0.260 . 1 . . . . 45 ASN CA . 26838 1 150 . 1 1 45 45 ASN CB C 13 38.760 0.260 . 1 . . . . 45 ASN CB . 26838 1 151 . 1 1 45 45 ASN N N 15 117.212 0.130 . 1 . . . . 45 ASN N . 26838 1 152 . 1 1 46 46 LYS H H 1 7.300 0.003 . 1 . . . . 46 LYS H . 26838 1 153 . 1 1 46 46 LYS CA C 13 60.320 0.260 . 1 . . . . 46 LYS CA . 26838 1 154 . 1 1 46 46 LYS CB C 13 31.559 0.260 . 1 . . . . 46 LYS CB . 26838 1 155 . 1 1 46 46 LYS N N 15 123.862 0.130 . 1 . . . . 46 LYS N . 26838 1 156 . 1 1 47 47 ASN H H 1 8.285 0.003 . 1 . . . . 47 ASN H . 26838 1 157 . 1 1 47 47 ASN CA C 13 52.690 0.260 . 1 . . . . 47 ASN CA . 26838 1 158 . 1 1 47 47 ASN CB C 13 36.364 0.260 . 1 . . . . 47 ASN CB . 26838 1 159 . 1 1 47 47 ASN N N 15 114.088 0.130 . 1 . . . . 47 ASN N . 26838 1 160 . 1 1 48 48 ARG H H 1 7.783 0.003 . 1 . . . . 48 ARG H . 26838 1 161 . 1 1 48 48 ARG CA C 13 55.660 0.260 . 1 . . . . 48 ARG CA . 26838 1 162 . 1 1 48 48 ARG CB C 13 30.585 0.260 . 1 . . . . 48 ARG CB . 26838 1 163 . 1 1 48 48 ARG N N 15 115.130 0.130 . 1 . . . . 48 ARG N . 26838 1 164 . 1 1 49 49 ASN H H 1 7.378 0.003 . 1 . . . . 49 ASN H . 26838 1 165 . 1 1 49 49 ASN CA C 13 52.075 0.260 . 1 . . . . 49 ASN CA . 26838 1 166 . 1 1 49 49 ASN CB C 13 40.764 0.260 . 1 . . . . 49 ASN CB . 26838 1 167 . 1 1 49 49 ASN N N 15 120.269 0.130 . 1 . . . . 49 ASN N . 26838 1 168 . 1 1 50 50 ARG H H 1 9.028 0.003 . 1 . . . . 50 ARG H . 26838 1 169 . 1 1 50 50 ARG CA C 13 58.804 0.260 . 1 . . . . 50 ARG CA . 26838 1 170 . 1 1 50 50 ARG CB C 13 29.949 0.260 . 1 . . . . 50 ARG CB . 26838 1 171 . 1 1 50 50 ARG N N 15 126.502 0.130 . 1 . . . . 50 ARG N . 26838 1 172 . 1 1 51 51 TYR H H 1 9.290 0.003 . 1 . . . . 51 TYR H . 26838 1 173 . 1 1 51 51 TYR CA C 13 55.423 0.260 . 1 . . . . 51 TYR CA . 26838 1 174 . 1 1 51 51 TYR CB C 13 39.801 0.260 . 1 . . . . 51 TYR CB . 26838 1 175 . 1 1 51 51 TYR N N 15 117.321 0.130 . 1 . . . . 51 TYR N . 26838 1 176 . 1 1 52 52 ARG CA C 13 57.758 0.260 . 1 . . . . 52 ARG CA . 26838 1 177 . 1 1 52 52 ARG CB C 13 29.046 0.260 . 1 . . . . 52 ARG CB . 26838 1 178 . 1 1 53 53 ASP H H 1 8.848 0.003 . 1 . . . . 53 ASP H . 26838 1 179 . 1 1 53 53 ASP CA C 13 52.352 0.260 . 1 . . . . 53 ASP CA . 26838 1 180 . 1 1 53 53 ASP CB C 13 38.800 0.260 . 1 . . . . 53 ASP CB . 26838 1 181 . 1 1 53 53 ASP N N 15 113.470 0.130 . 1 . . . . 53 ASP N . 26838 1 182 . 1 1 54 54 VAL H H 1 6.992 0.003 . 1 . . . . 54 VAL H . 26838 1 183 . 1 1 54 54 VAL CA C 13 61.966 0.260 . 1 . . . . 54 VAL CA . 26838 1 184 . 1 1 54 54 VAL CB C 13 31.893 0.260 . 1 . . . . 54 VAL CB . 26838 1 185 . 1 1 54 54 VAL N N 15 119.585 0.130 . 1 . . . . 54 VAL N . 26838 1 186 . 1 1 55 55 SER H H 1 7.830 0.003 . 1 . . . . 55 SER H . 26838 1 187 . 1 1 55 55 SER CA C 13 55.417 0.260 . 1 . . . . 55 SER CA . 26838 1 188 . 1 1 55 55 SER CB C 13 64.271 0.260 . 1 . . . . 55 SER CB . 26838 1 189 . 1 1 55 55 SER N N 15 124.128 0.130 . 1 . . . . 55 SER N . 26838 1 190 . 1 1 56 56 PRO CA C 13 61.579 0.260 . 1 . . . . 56 PRO CA . 26838 1 191 . 1 1 56 56 PRO CB C 13 31.555 0.260 . 1 . . . . 56 PRO CB . 26838 1 192 . 1 1 57 57 PHE H H 1 7.010 0.003 . 1 . . . . 57 PHE H . 26838 1 193 . 1 1 57 57 PHE CA C 13 55.381 0.260 . 1 . . . . 57 PHE CA . 26838 1 194 . 1 1 57 57 PHE CB C 13 38.551 0.260 . 1 . . . . 57 PHE CB . 26838 1 195 . 1 1 57 57 PHE N N 15 125.145 0.130 . 1 . . . . 57 PHE N . 26838 1 196 . 1 1 58 58 ASP H H 1 9.234 0.003 . 1 . . . . 58 ASP H . 26838 1 197 . 1 1 58 58 ASP CA C 13 58.568 0.260 . 1 . . . . 58 ASP CA . 26838 1 198 . 1 1 58 58 ASP CB C 13 40.084 0.260 . 1 . . . . 58 ASP CB . 26838 1 199 . 1 1 58 58 ASP N N 15 125.181 0.130 . 1 . . . . 58 ASP N . 26838 1 200 . 1 1 59 59 HIS H H 1 8.916 0.003 . 1 . . . . 59 HIS H . 26838 1 201 . 1 1 59 59 HIS CA C 13 58.872 0.260 . 1 . . . . 59 HIS CA . 26838 1 202 . 1 1 59 59 HIS CB C 13 29.560 0.260 . 1 . . . . 59 HIS CB . 26838 1 203 . 1 1 59 59 HIS N N 15 115.842 0.130 . 1 . . . . 59 HIS N . 26838 1 204 . 1 1 60 60 SER H H 1 6.241 0.003 . 1 . . . . 60 SER H . 26838 1 205 . 1 1 60 60 SER CA C 13 55.026 0.260 . 1 . . . . 60 SER CA . 26838 1 206 . 1 1 60 60 SER CB C 13 63.196 0.260 . 1 . . . . 60 SER CB . 26838 1 207 . 1 1 60 60 SER N N 15 108.285 0.130 . 1 . . . . 60 SER N . 26838 1 208 . 1 1 61 61 ARG H H 1 7.167 0.003 . 1 . . . . 61 ARG H . 26838 1 209 . 1 1 61 61 ARG CA C 13 55.355 0.260 . 1 . . . . 61 ARG CA . 26838 1 210 . 1 1 61 61 ARG CB C 13 27.678 0.260 . 1 . . . . 61 ARG CB . 26838 1 211 . 1 1 61 61 ARG N N 15 123.646 0.130 . 1 . . . . 61 ARG N . 26838 1 212 . 1 1 62 62 ILE H H 1 7.000 0.003 . 1 . . . . 62 ILE H . 26838 1 213 . 1 1 62 62 ILE CA C 13 56.912 0.260 . 1 . . . . 62 ILE CA . 26838 1 214 . 1 1 62 62 ILE CB C 13 35.485 0.260 . 1 . . . . 62 ILE CB . 26838 1 215 . 1 1 62 62 ILE N N 15 122.458 0.130 . 1 . . . . 62 ILE N . 26838 1 216 . 1 1 63 63 LYS H H 1 8.411 0.003 . 1 . . . . 63 LYS H . 26838 1 217 . 1 1 63 63 LYS CA C 13 54.860 0.260 . 1 . . . . 63 LYS CA . 26838 1 218 . 1 1 63 63 LYS CB C 13 32.095 0.260 . 1 . . . . 63 LYS CB . 26838 1 219 . 1 1 63 63 LYS N N 15 127.523 0.130 . 1 . . . . 63 LYS N . 26838 1 220 . 1 1 64 64 LEU H H 1 9.151 0.003 . 1 . . . . 64 LEU H . 26838 1 221 . 1 1 64 64 LEU CA C 13 53.768 0.260 . 1 . . . . 64 LEU CA . 26838 1 222 . 1 1 64 64 LEU CB C 13 41.461 0.260 . 1 . . . . 64 LEU CB . 26838 1 223 . 1 1 64 64 LEU N N 15 125.593 0.130 . 1 . . . . 64 LEU N . 26838 1 224 . 1 1 65 65 HIS H H 1 9.469 0.003 . 1 . . . . 65 HIS H . 26838 1 225 . 1 1 65 65 HIS CA C 13 53.696 0.260 . 1 . . . . 65 HIS CA . 26838 1 226 . 1 1 65 65 HIS CB C 13 26.156 0.260 . 1 . . . . 65 HIS CB . 26838 1 227 . 1 1 65 65 HIS N N 15 124.113 0.130 . 1 . . . . 65 HIS N . 26838 1 228 . 1 1 66 66 GLN H H 1 7.338 0.003 . 1 . . . . 66 GLN H . 26838 1 229 . 1 1 66 66 GLN CA C 13 54.212 0.260 . 1 . . . . 66 GLN CA . 26838 1 230 . 1 1 66 66 GLN CB C 13 30.738 0.260 . 1 . . . . 66 GLN CB . 26838 1 231 . 1 1 66 66 GLN N N 15 120.030 0.130 . 1 . . . . 66 GLN N . 26838 1 232 . 1 1 67 67 GLU H H 1 8.365 0.003 . 1 . . . . 67 GLU H . 26838 1 233 . 1 1 67 67 GLU CA C 13 57.466 0.260 . 1 . . . . 67 GLU CA . 26838 1 234 . 1 1 67 67 GLU CB C 13 29.453 0.260 . 1 . . . . 67 GLU CB . 26838 1 235 . 1 1 67 67 GLU N N 15 121.415 0.130 . 1 . . . . 67 GLU N . 26838 1 236 . 1 1 68 68 ASP H H 1 8.228 0.003 . 1 . . . . 68 ASP H . 26838 1 237 . 1 1 68 68 ASP CA C 13 56.193 0.260 . 1 . . . . 68 ASP CA . 26838 1 238 . 1 1 68 68 ASP CB C 13 40.502 0.260 . 1 . . . . 68 ASP CB . 26838 1 239 . 1 1 68 68 ASP N N 15 118.820 0.130 . 1 . . . . 68 ASP N . 26838 1 240 . 1 1 69 69 ASN H H 1 7.359 0.003 . 1 . . . . 69 ASN H . 26838 1 241 . 1 1 69 69 ASN CA C 13 52.992 0.260 . 1 . . . . 69 ASN CA . 26838 1 242 . 1 1 69 69 ASN CB C 13 37.355 0.260 . 1 . . . . 69 ASN CB . 26838 1 243 . 1 1 69 69 ASN N N 15 114.555 0.130 . 1 . . . . 69 ASN N . 26838 1 244 . 1 1 70 70 ASP H H 1 8.056 0.003 . 1 . . . . 70 ASP H . 26838 1 245 . 1 1 70 70 ASP CA C 13 52.892 0.260 . 1 . . . . 70 ASP CA . 26838 1 246 . 1 1 70 70 ASP CB C 13 41.170 0.260 . 1 . . . . 70 ASP CB . 26838 1 247 . 1 1 70 70 ASP N N 15 126.418 0.130 . 1 . . . . 70 ASP N . 26838 1 248 . 1 1 71 71 TYR H H 1 7.918 0.003 . 1 . . . . 71 TYR H . 26838 1 249 . 1 1 71 71 TYR CA C 13 60.526 0.260 . 1 . . . . 71 TYR CA . 26838 1 250 . 1 1 71 71 TYR CB C 13 38.301 0.260 . 1 . . . . 71 TYR CB . 26838 1 251 . 1 1 71 71 TYR N N 15 119.014 0.130 . 1 . . . . 71 TYR N . 26838 1 252 . 1 1 72 72 ILE H H 1 7.590 0.003 . 1 . . . . 72 ILE H . 26838 1 253 . 1 1 72 72 ILE CA C 13 58.458 0.260 . 1 . . . . 72 ILE CA . 26838 1 254 . 1 1 72 72 ILE CB C 13 41.287 0.260 . 1 . . . . 72 ILE CB . 26838 1 255 . 1 1 72 72 ILE N N 15 125.447 0.130 . 1 . . . . 72 ILE N . 26838 1 256 . 1 1 73 73 ASN H H 1 8.078 0.003 . 1 . . . . 73 ASN H . 26838 1 257 . 1 1 73 73 ASN CA C 13 52.148 0.260 . 1 . . . . 73 ASN CA . 26838 1 258 . 1 1 73 73 ASN CB C 13 35.505 0.260 . 1 . . . . 73 ASN CB . 26838 1 259 . 1 1 73 73 ASN N N 15 125.608 0.130 . 1 . . . . 73 ASN N . 26838 1 260 . 1 1 74 74 ALA H H 1 7.708 0.003 . 1 . . . . 74 ALA H . 26838 1 261 . 1 1 74 74 ALA CA C 13 51.547 0.260 . 1 . . . . 74 ALA CA . 26838 1 262 . 1 1 74 74 ALA CB C 13 22.326 0.260 . 1 . . . . 74 ALA CB . 26838 1 263 . 1 1 74 74 ALA N N 15 129.740 0.130 . 1 . . . . 74 ALA N . 26838 1 264 . 1 1 75 75 SER H H 1 8.896 0.003 . 1 . . . . 75 SER H . 26838 1 265 . 1 1 75 75 SER CA C 13 57.036 0.260 . 1 . . . . 75 SER CA . 26838 1 266 . 1 1 75 75 SER CB C 13 66.567 0.260 . 1 . . . . 75 SER CB . 26838 1 267 . 1 1 75 75 SER N N 15 116.995 0.130 . 1 . . . . 75 SER N . 26838 1 268 . 1 1 76 76 LEU H H 1 8.946 0.003 . 1 . . . . 76 LEU H . 26838 1 269 . 1 1 76 76 LEU CA C 13 53.775 0.260 . 1 . . . . 76 LEU CA . 26838 1 270 . 1 1 76 76 LEU CB C 13 41.295 0.260 . 1 . . . . 76 LEU CB . 26838 1 271 . 1 1 76 76 LEU N N 15 127.512 0.130 . 1 . . . . 76 LEU N . 26838 1 272 . 1 1 77 77 ILE H H 1 9.361 0.003 . 1 . . . . 77 ILE H . 26838 1 273 . 1 1 77 77 ILE CA C 13 59.952 0.260 . 1 . . . . 77 ILE CA . 26838 1 274 . 1 1 77 77 ILE CB C 13 36.526 0.260 . 1 . . . . 77 ILE CB . 26838 1 275 . 1 1 77 77 ILE N N 15 128.636 0.130 . 1 . . . . 77 ILE N . 26838 1 276 . 1 1 78 78 LYS CA C 13 54.512 0.260 . 1 . . . . 78 LYS CA . 26838 1 277 . 1 1 78 78 LYS CB C 13 32.570 0.260 . 1 . . . . 78 LYS CB . 26838 1 278 . 1 1 79 79 MET H H 1 8.072 0.003 . 1 . . . . 79 MET H . 26838 1 279 . 1 1 79 79 MET CA C 13 51.621 0.260 . 1 . . . . 79 MET CA . 26838 1 280 . 1 1 79 79 MET CB C 13 28.915 0.260 . 1 . . . . 79 MET CB . 26838 1 281 . 1 1 79 79 MET N N 15 124.084 0.130 . 1 . . . . 79 MET N . 26838 1 282 . 1 1 80 80 GLU H H 1 8.262 0.003 . 1 . . . . 80 GLU H . 26838 1 283 . 1 1 80 80 GLU CA C 13 59.809 0.260 . 1 . . . . 80 GLU CA . 26838 1 284 . 1 1 80 80 GLU CB C 13 28.760 0.260 . 1 . . . . 80 GLU CB . 26838 1 285 . 1 1 80 80 GLU N N 15 126.502 0.130 . 1 . . . . 80 GLU N . 26838 1 286 . 1 1 81 81 GLU H H 1 8.810 0.003 . 1 . . . . 81 GLU H . 26838 1 287 . 1 1 81 81 GLU CA C 13 58.675 0.260 . 1 . . . . 81 GLU CA . 26838 1 288 . 1 1 81 81 GLU CB C 13 28.216 0.260 . 1 . . . . 81 GLU CB . 26838 1 289 . 1 1 81 81 GLU N N 15 121.680 0.130 . 1 . . . . 81 GLU N . 26838 1 290 . 1 1 82 82 ALA H H 1 7.299 0.003 . 1 . . . . 82 ALA H . 26838 1 291 . 1 1 82 82 ALA CA C 13 52.054 0.260 . 1 . . . . 82 ALA CA . 26838 1 292 . 1 1 82 82 ALA CB C 13 18.176 0.260 . 1 . . . . 82 ALA CB . 26838 1 293 . 1 1 82 82 ALA N N 15 117.506 0.130 . 1 . . . . 82 ALA N . 26838 1 294 . 1 1 83 83 GLN H H 1 7.600 0.003 . 1 . . . . 83 GLN H . 26838 1 295 . 1 1 83 83 GLN CA C 13 55.724 0.260 . 1 . . . . 83 GLN CA . 26838 1 296 . 1 1 83 83 GLN CB C 13 25.463 0.260 . 1 . . . . 83 GLN CB . 26838 1 297 . 1 1 83 83 GLN N N 15 112.196 0.130 . 1 . . . . 83 GLN N . 26838 1 298 . 1 1 84 84 ARG H H 1 7.155 0.003 . 1 . . . . 84 ARG H . 26838 1 299 . 1 1 84 84 ARG CA C 13 54.406 0.260 . 1 . . . . 84 ARG CA . 26838 1 300 . 1 1 84 84 ARG CB C 13 33.816 0.260 . 1 . . . . 84 ARG CB . 26838 1 301 . 1 1 84 84 ARG N N 15 118.764 0.130 . 1 . . . . 84 ARG N . 26838 1 302 . 1 1 85 85 SER H H 1 7.680 0.003 . 1 . . . . 85 SER H . 26838 1 303 . 1 1 85 85 SER CA C 13 56.051 0.260 . 1 . . . . 85 SER CA . 26838 1 304 . 1 1 85 85 SER CB C 13 65.620 0.260 . 1 . . . . 85 SER CB . 26838 1 305 . 1 1 85 85 SER N N 15 120.182 0.130 . 1 . . . . 85 SER N . 26838 1 306 . 1 1 86 86 TYR H H 1 8.439 0.003 . 1 . . . . 86 TYR H . 26838 1 307 . 1 1 86 86 TYR CA C 13 54.733 0.260 . 1 . . . . 86 TYR CA . 26838 1 308 . 1 1 86 86 TYR CB C 13 42.885 0.260 . 1 . . . . 86 TYR CB . 26838 1 309 . 1 1 86 86 TYR N N 15 116.873 0.130 . 1 . . . . 86 TYR N . 26838 1 310 . 1 1 87 87 ILE H H 1 9.287 0.003 . 1 . . . . 87 ILE H . 26838 1 311 . 1 1 87 87 ILE CA C 13 60.405 0.260 . 1 . . . . 87 ILE CA . 26838 1 312 . 1 1 87 87 ILE CB C 13 38.230 0.260 . 1 . . . . 87 ILE CB . 26838 1 313 . 1 1 87 87 ILE N N 15 123.251 0.130 . 1 . . . . 87 ILE N . 26838 1 314 . 1 1 88 88 LEU H H 1 8.558 0.003 . 1 . . . . 88 LEU H . 26838 1 315 . 1 1 88 88 LEU CA C 13 53.364 0.260 . 1 . . . . 88 LEU CA . 26838 1 316 . 1 1 88 88 LEU CB C 13 43.142 0.260 . 1 . . . . 88 LEU CB . 26838 1 317 . 1 1 88 88 LEU N N 15 129.149 0.130 . 1 . . . . 88 LEU N . 26838 1 318 . 1 1 89 89 THR H H 1 8.060 0.003 . 1 . . . . 89 THR H . 26838 1 319 . 1 1 89 89 THR CA C 13 57.123 0.260 . 1 . . . . 89 THR CA . 26838 1 320 . 1 1 89 89 THR CB C 13 71.322 0.260 . 1 . . . . 89 THR CB . 26838 1 321 . 1 1 89 89 THR N N 15 115.572 0.130 . 1 . . . . 89 THR N . 26838 1 322 . 1 1 90 90 GLN H H 1 6.229 0.003 . 1 . . . . 90 GLN H . 26838 1 323 . 1 1 90 90 GLN CA C 13 52.407 0.260 . 1 . . . . 90 GLN CA . 26838 1 324 . 1 1 90 90 GLN CB C 13 27.114 0.260 . 1 . . . . 90 GLN CB . 26838 1 325 . 1 1 90 90 GLN N N 15 116.957 0.130 . 1 . . . . 90 GLN N . 26838 1 326 . 1 1 91 91 GLY H H 1 8.410 0.003 . 1 . . . . 91 GLY H . 26838 1 327 . 1 1 91 91 GLY CA C 13 44.908 0.260 . 1 . . . . 91 GLY CA . 26838 1 328 . 1 1 91 91 GLY N N 15 113.408 0.130 . 1 . . . . 91 GLY N . 26838 1 329 . 1 1 92 92 PRO CA C 13 63.108 0.260 . 1 . . . . 92 PRO CA . 26838 1 330 . 1 1 92 92 PRO CB C 13 31.459 0.260 . 1 . . . . 92 PRO CB . 26838 1 331 . 1 1 93 93 LEU H H 1 7.912 0.003 . 1 . . . . 93 LEU H . 26838 1 332 . 1 1 93 93 LEU CA C 13 54.521 0.260 . 1 . . . . 93 LEU CA . 26838 1 333 . 1 1 93 93 LEU CB C 13 41.534 0.260 . 1 . . . . 93 LEU CB . 26838 1 334 . 1 1 93 93 LEU N N 15 123.763 0.130 . 1 . . . . 93 LEU N . 26838 1 335 . 1 1 94 94 PRO CA C 13 65.900 0.260 . 1 . . . . 94 PRO CA . 26838 1 336 . 1 1 94 94 PRO CB C 13 30.908 0.260 . 1 . . . . 94 PRO CB . 26838 1 337 . 1 1 95 95 ASN H H 1 8.519 0.003 . 1 . . . . 95 ASN H . 26838 1 338 . 1 1 95 95 ASN CA C 13 53.492 0.260 . 1 . . . . 95 ASN CA . 26838 1 339 . 1 1 95 95 ASN CB C 13 36.532 0.260 . 1 . . . . 95 ASN CB . 26838 1 340 . 1 1 95 95 ASN N N 15 107.219 0.130 . 1 . . . . 95 ASN N . 26838 1 341 . 1 1 96 96 THR H H 1 8.034 0.003 . 1 . . . . 96 THR H . 26838 1 342 . 1 1 96 96 THR CA C 13 60.369 0.260 . 1 . . . . 96 THR CA . 26838 1 343 . 1 1 96 96 THR CB C 13 68.944 0.260 . 1 . . . . 96 THR CB . 26838 1 344 . 1 1 96 96 THR N N 15 112.086 0.130 . 1 . . . . 96 THR N . 26838 1 345 . 1 1 97 97 CYS H H 1 7.516 0.003 . 1 . . . . 97 CYS H . 26838 1 346 . 1 1 97 97 CYS CA C 13 63.751 0.260 . 1 . . . . 97 CYS CA . 26838 1 347 . 1 1 97 97 CYS CB C 13 27.782 0.260 . 1 . . . . 97 CYS CB . 26838 1 348 . 1 1 97 97 CYS N N 15 121.659 0.130 . 1 . . . . 97 CYS N . 26838 1 349 . 1 1 98 98 GLY H H 1 8.235 0.003 . 1 . . . . 98 GLY H . 26838 1 350 . 1 1 98 98 GLY CA C 13 47.356 0.260 . 1 . . . . 98 GLY CA . 26838 1 351 . 1 1 98 98 GLY N N 15 109.064 0.130 . 1 . . . . 98 GLY N . 26838 1 352 . 1 1 99 99 HIS H H 1 7.365 0.003 . 1 . . . . 99 HIS H . 26838 1 353 . 1 1 99 99 HIS CA C 13 56.542 0.260 . 1 . . . . 99 HIS CA . 26838 1 354 . 1 1 99 99 HIS CB C 13 31.784 0.260 . 1 . . . . 99 HIS CB . 26838 1 355 . 1 1 99 99 HIS N N 15 124.056 0.130 . 1 . . . . 99 HIS N . 26838 1 356 . 1 1 100 100 PHE H H 1 8.080 0.003 . 1 . . . . 100 PHE H . 26838 1 357 . 1 1 100 100 PHE CA C 13 61.545 0.260 . 1 . . . . 100 PHE CA . 26838 1 358 . 1 1 100 100 PHE CB C 13 37.272 0.260 . 1 . . . . 100 PHE CB . 26838 1 359 . 1 1 100 100 PHE N N 15 119.868 0.130 . 1 . . . . 100 PHE N . 26838 1 360 . 1 1 105 105 TRP HE1 H 1 10.434 0.003 . 1 . . . . 105 TRP HE1 . 26838 1 361 . 1 1 105 105 TRP NE1 N 15 130.060 0.130 . 1 . . . . 105 TRP NE1 . 26838 1 362 . 1 1 109 109 SER H H 1 7.427 0.003 . 1 . . . . 109 SER H . 26838 1 363 . 1 1 109 109 SER CA C 13 60.936 0.260 . 1 . . . . 109 SER CA . 26838 1 364 . 1 1 109 109 SER CB C 13 62.467 0.260 . 1 . . . . 109 SER CB . 26838 1 365 . 1 1 109 109 SER N N 15 118.688 0.130 . 1 . . . . 109 SER N . 26838 1 366 . 1 1 110 110 ARG H H 1 9.321 0.003 . 1 . . . . 110 ARG H . 26838 1 367 . 1 1 110 110 ARG CA C 13 54.471 0.260 . 1 . . . . 110 ARG CA . 26838 1 368 . 1 1 110 110 ARG CB C 13 31.363 0.260 . 1 . . . . 110 ARG CB . 26838 1 369 . 1 1 110 110 ARG N N 15 123.721 0.130 . 1 . . . . 110 ARG N . 26838 1 370 . 1 1 111 111 GLY H H 1 7.183 0.003 . 1 . . . . 111 GLY H . 26838 1 371 . 1 1 111 111 GLY CA C 13 43.445 0.260 . 1 . . . . 111 GLY CA . 26838 1 372 . 1 1 111 111 GLY N N 15 103.110 0.130 . 1 . . . . 111 GLY N . 26838 1 373 . 1 1 112 112 VAL H H 1 8.821 0.003 . 1 . . . . 112 VAL H . 26838 1 374 . 1 1 112 112 VAL CA C 13 59.877 0.260 . 1 . . . . 112 VAL CA . 26838 1 375 . 1 1 112 112 VAL N N 15 121.091 0.130 . 1 . . . . 112 VAL N . 26838 1 376 . 1 1 114 114 MET CA C 13 53.433 0.260 . 1 . . . . 114 MET CA . 26838 1 377 . 1 1 114 114 MET CB C 13 33.293 0.260 . 1 . . . . 114 MET CB . 26838 1 378 . 1 1 115 115 LEU H H 1 8.002 0.003 . 1 . . . . 115 LEU H . 26838 1 379 . 1 1 115 115 LEU CA C 13 53.449 0.260 . 1 . . . . 115 LEU CA . 26838 1 380 . 1 1 115 115 LEU CB C 13 42.784 0.260 . 1 . . . . 115 LEU CB . 26838 1 381 . 1 1 115 115 LEU N N 15 125.161 0.130 . 1 . . . . 115 LEU N . 26838 1 382 . 1 1 116 116 ASN H H 1 7.254 0.003 . 1 . . . . 116 ASN H . 26838 1 383 . 1 1 116 116 ASN CA C 13 51.704 0.260 . 1 . . . . 116 ASN CA . 26838 1 384 . 1 1 116 116 ASN CB C 13 43.170 0.260 . 1 . . . . 116 ASN CB . 26838 1 385 . 1 1 116 116 ASN N N 15 113.143 0.130 . 1 . . . . 116 ASN N . 26838 1 386 . 1 1 117 117 ARG H H 1 8.931 0.003 . 1 . . . . 117 ARG H . 26838 1 387 . 1 1 117 117 ARG CA C 13 54.955 0.260 . 1 . . . . 117 ARG CA . 26838 1 388 . 1 1 117 117 ARG CB C 13 32.082 0.260 . 1 . . . . 117 ARG CB . 26838 1 389 . 1 1 117 117 ARG N N 15 118.469 0.130 . 1 . . . . 117 ARG N . 26838 1 390 . 1 1 118 118 VAL H H 1 8.787 0.003 . 1 . . . . 118 VAL H . 26838 1 391 . 1 1 118 118 VAL CA C 13 66.389 0.260 . 1 . . . . 118 VAL CA . 26838 1 392 . 1 1 118 118 VAL CB C 13 30.889 0.260 . 1 . . . . 118 VAL CB . 26838 1 393 . 1 1 118 118 VAL N N 15 121.722 0.130 . 1 . . . . 118 VAL N . 26838 1 394 . 1 1 119 119 MET H H 1 7.559 0.003 . 1 . . . . 119 MET H . 26838 1 395 . 1 1 119 119 MET CA C 13 53.290 0.260 . 1 . . . . 119 MET CA . 26838 1 396 . 1 1 119 119 MET CB C 13 33.433 0.260 . 1 . . . . 119 MET CB . 26838 1 397 . 1 1 119 119 MET N N 15 117.945 0.130 . 1 . . . . 119 MET N . 26838 1 398 . 1 1 121 121 LYS CA C 13 56.317 0.260 . 1 . . . . 121 LYS CA . 26838 1 399 . 1 1 121 121 LYS CB C 13 29.073 0.260 . 1 . . . . 121 LYS CB . 26838 1 400 . 1 1 122 122 GLY H H 1 8.516 0.003 . 1 . . . . 122 GLY H . 26838 1 401 . 1 1 122 122 GLY CA C 13 45.272 0.260 . 1 . . . . 122 GLY CA . 26838 1 402 . 1 1 122 122 GLY N N 15 104.993 0.130 . 1 . . . . 122 GLY N . 26838 1 403 . 1 1 123 123 SER H H 1 7.847 0.003 . 1 . . . . 123 SER H . 26838 1 404 . 1 1 123 123 SER CA C 13 56.821 0.260 . 1 . . . . 123 SER CA . 26838 1 405 . 1 1 123 123 SER CB C 13 65.037 0.260 . 1 . . . . 123 SER CB . 26838 1 406 . 1 1 123 123 SER N N 15 116.719 0.130 . 1 . . . . 123 SER N . 26838 1 407 . 1 1 124 124 LEU H H 1 8.555 0.003 . 1 . . . . 124 LEU H . 26838 1 408 . 1 1 124 124 LEU CA C 13 55.118 0.260 . 1 . . . . 124 LEU CA . 26838 1 409 . 1 1 124 124 LEU CB C 13 40.427 0.260 . 1 . . . . 124 LEU CB . 26838 1 410 . 1 1 124 124 LEU N N 15 126.285 0.130 . 1 . . . . 124 LEU N . 26838 1 411 . 1 1 125 125 LYS H H 1 9.057 0.003 . 1 . . . . 125 LYS H . 26838 1 412 . 1 1 125 125 LYS CA C 13 53.168 0.260 . 1 . . . . 125 LYS CA . 26838 1 413 . 1 1 125 125 LYS CB C 13 32.010 0.260 . 1 . . . . 125 LYS CB . 26838 1 414 . 1 1 125 125 LYS N N 15 123.503 0.130 . 1 . . . . 125 LYS N . 26838 1 415 . 1 1 126 126 CYS CA C 13 58.782 0.260 . 1 . . . . 126 CYS CA . 26838 1 416 . 1 1 126 126 CYS CB C 13 28.273 0.260 . 1 . . . . 126 CYS CB . 26838 1 417 . 1 1 127 127 ALA H H 1 7.984 0.003 . 1 . . . . 127 ALA H . 26838 1 418 . 1 1 127 127 ALA CA C 13 51.534 0.260 . 1 . . . . 127 ALA CA . 26838 1 419 . 1 1 127 127 ALA CB C 13 18.168 0.260 . 1 . . . . 127 ALA CB . 26838 1 420 . 1 1 127 127 ALA N N 15 127.127 0.130 . 1 . . . . 127 ALA N . 26838 1 421 . 1 1 128 128 GLN H H 1 8.483 0.003 . 1 . . . . 128 GLN H . 26838 1 422 . 1 1 128 128 GLN CA C 13 54.692 0.260 . 1 . . . . 128 GLN CA . 26838 1 423 . 1 1 128 128 GLN CB C 13 25.592 0.260 . 1 . . . . 128 GLN CB . 26838 1 424 . 1 1 128 128 GLN N N 15 121.196 0.130 . 1 . . . . 128 GLN N . 26838 1 425 . 1 1 129 129 TYR H H 1 6.659 0.003 . 1 . . . . 129 TYR H . 26838 1 426 . 1 1 129 129 TYR CA C 13 56.265 0.260 . 1 . . . . 129 TYR CA . 26838 1 427 . 1 1 129 129 TYR CB C 13 37.329 0.260 . 1 . . . . 129 TYR CB . 26838 1 428 . 1 1 129 129 TYR N N 15 123.109 0.130 . 1 . . . . 129 TYR N . 26838 1 429 . 1 1 130 130 TRP H H 1 6.540 0.003 . 1 . . . . 130 TRP H . 26838 1 430 . 1 1 130 130 TRP HE1 H 1 9.364 0.003 . 1 . . . . 130 TRP HE1 . 26838 1 431 . 1 1 130 130 TRP CA C 13 54.931 0.260 . 1 . . . . 130 TRP CA . 26838 1 432 . 1 1 130 130 TRP CB C 13 29.913 0.260 . 1 . . . . 130 TRP CB . 26838 1 433 . 1 1 130 130 TRP N N 15 121.772 0.130 . 1 . . . . 130 TRP N . 26838 1 434 . 1 1 130 130 TRP NE1 N 15 129.064 0.130 . 1 . . . . 130 TRP NE1 . 26838 1 435 . 1 1 137 137 GLU CA C 13 53.710 0.260 . 1 . . . . 137 GLU CA . 26838 1 436 . 1 1 137 137 GLU CB C 13 32.470 0.260 . 1 . . . . 137 GLU CB . 26838 1 437 . 1 1 138 138 MET H H 1 8.793 0.003 . 1 . . . . 138 MET H . 26838 1 438 . 1 1 138 138 MET CA C 13 54.791 0.260 . 1 . . . . 138 MET CA . 26838 1 439 . 1 1 138 138 MET CB C 13 37.760 0.260 . 1 . . . . 138 MET CB . 26838 1 440 . 1 1 138 138 MET N N 15 121.501 0.130 . 1 . . . . 138 MET N . 26838 1 441 . 1 1 139 139 ILE H H 1 8.089 0.003 . 1 . . . . 139 ILE H . 26838 1 442 . 1 1 139 139 ILE CA C 13 59.550 0.260 . 1 . . . . 139 ILE CA . 26838 1 443 . 1 1 139 139 ILE CB C 13 39.150 0.260 . 1 . . . . 139 ILE CB . 26838 1 444 . 1 1 139 139 ILE N N 15 122.407 0.130 . 1 . . . . 139 ILE N . 26838 1 445 . 1 1 140 140 PHE H H 1 8.828 0.003 . 1 . . . . 140 PHE H . 26838 1 446 . 1 1 140 140 PHE CA C 13 56.011 0.260 . 1 . . . . 140 PHE CA . 26838 1 447 . 1 1 140 140 PHE CB C 13 37.033 0.260 . 1 . . . . 140 PHE CB . 26838 1 448 . 1 1 140 140 PHE N N 15 128.073 0.130 . 1 . . . . 140 PHE N . 26838 1 449 . 1 1 141 141 GLU H H 1 8.905 0.003 . 1 . . . . 141 GLU H . 26838 1 450 . 1 1 141 141 GLU CA C 13 58.595 0.260 . 1 . . . . 141 GLU CA . 26838 1 451 . 1 1 141 141 GLU CB C 13 29.039 0.260 . 1 . . . . 141 GLU CB . 26838 1 452 . 1 1 141 141 GLU N N 15 124.563 0.130 . 1 . . . . 141 GLU N . 26838 1 453 . 1 1 142 142 ASP H H 1 9.029 0.003 . 1 . . . . 142 ASP H . 26838 1 454 . 1 1 142 142 ASP CA C 13 55.375 0.260 . 1 . . . . 142 ASP CA . 26838 1 455 . 1 1 142 142 ASP CB C 13 37.897 0.260 . 1 . . . . 142 ASP CB . 26838 1 456 . 1 1 142 142 ASP N N 15 116.772 0.130 . 1 . . . . 142 ASP N . 26838 1 457 . 1 1 143 143 THR H H 1 7.385 0.003 . 1 . . . . 143 THR H . 26838 1 458 . 1 1 143 143 THR CA C 13 59.942 0.260 . 1 . . . . 143 THR CA . 26838 1 459 . 1 1 143 143 THR CB C 13 68.292 0.260 . 1 . . . . 143 THR CB . 26838 1 460 . 1 1 143 143 THR N N 15 108.407 0.130 . 1 . . . . 143 THR N . 26838 1 461 . 1 1 144 144 ASN H H 1 7.881 0.003 . 1 . . . . 144 ASN H . 26838 1 462 . 1 1 144 144 ASN CA C 13 53.339 0.260 . 1 . . . . 144 ASN CA . 26838 1 463 . 1 1 144 144 ASN CB C 13 37.240 0.260 . 1 . . . . 144 ASN CB . 26838 1 464 . 1 1 144 144 ASN N N 15 121.091 0.130 . 1 . . . . 144 ASN N . 26838 1 465 . 1 1 145 145 LEU H H 1 7.357 0.003 . 1 . . . . 145 LEU H . 26838 1 466 . 1 1 145 145 LEU CA C 13 52.948 0.260 . 1 . . . . 145 LEU CA . 26838 1 467 . 1 1 145 145 LEU CB C 13 45.485 0.260 . 1 . . . . 145 LEU CB . 26838 1 468 . 1 1 145 145 LEU N N 15 117.561 0.130 . 1 . . . . 145 LEU N . 26838 1 469 . 1 1 147 147 LEU H H 1 9.087 0.003 . 1 . . . . 147 LEU H . 26838 1 470 . 1 1 147 147 LEU CA C 13 52.271 0.260 . 1 . . . . 147 LEU CA . 26838 1 471 . 1 1 147 147 LEU CB C 13 47.419 0.260 . 1 . . . . 147 LEU CB . 26838 1 472 . 1 1 147 147 LEU N N 15 130.130 0.130 . 1 . . . . 147 LEU N . 26838 1 473 . 1 1 148 148 THR CA C 13 60.904 0.260 . 1 . . . . 148 THR CA . 26838 1 474 . 1 1 148 148 THR CB C 13 70.896 0.260 . 1 . . . . 148 THR CB . 26838 1 475 . 1 1 149 149 LEU H H 1 8.897 0.003 . 1 . . . . 149 LEU H . 26838 1 476 . 1 1 149 149 LEU CA C 13 54.958 0.260 . 1 . . . . 149 LEU CA . 26838 1 477 . 1 1 149 149 LEU CB C 13 41.674 0.260 . 1 . . . . 149 LEU CB . 26838 1 478 . 1 1 149 149 LEU N N 15 128.316 0.130 . 1 . . . . 149 LEU N . 26838 1 479 . 1 1 150 150 ILE H H 1 8.782 0.003 . 1 . . . . 150 ILE H . 26838 1 480 . 1 1 150 150 ILE N N 15 129.521 0.130 . 1 . . . . 150 ILE N . 26838 1 481 . 1 1 151 151 SER H H 1 7.713 0.003 . 1 . . . . 151 SER H . 26838 1 482 . 1 1 151 151 SER CA C 13 57.347 0.260 . 1 . . . . 151 SER CA . 26838 1 483 . 1 1 151 151 SER CB C 13 64.875 0.260 . 1 . . . . 151 SER CB . 26838 1 484 . 1 1 151 151 SER N N 15 111.398 0.130 . 1 . . . . 151 SER N . 26838 1 485 . 1 1 152 152 GLU H H 1 8.526 0.003 . 1 . . . . 152 GLU H . 26838 1 486 . 1 1 152 152 GLU CA C 13 55.518 0.260 . 1 . . . . 152 GLU CA . 26838 1 487 . 1 1 152 152 GLU CB C 13 33.476 0.260 . 1 . . . . 152 GLU CB . 26838 1 488 . 1 1 152 152 GLU N N 15 120.231 0.130 . 1 . . . . 152 GLU N . 26838 1 489 . 1 1 153 153 ASP H H 1 8.866 0.003 . 1 . . . . 153 ASP H . 26838 1 490 . 1 1 153 153 ASP CA C 13 52.858 0.260 . 1 . . . . 153 ASP CA . 26838 1 491 . 1 1 153 153 ASP CB C 13 41.249 0.260 . 1 . . . . 153 ASP CB . 26838 1 492 . 1 1 153 153 ASP N N 15 127.154 0.130 . 1 . . . . 153 ASP N . 26838 1 493 . 1 1 154 154 ILE H H 1 8.390 0.003 . 1 . . . . 154 ILE H . 26838 1 494 . 1 1 154 154 ILE CA C 13 61.943 0.260 . 1 . . . . 154 ILE CA . 26838 1 495 . 1 1 154 154 ILE CB C 13 37.788 0.260 . 1 . . . . 154 ILE CB . 26838 1 496 . 1 1 154 154 ILE N N 15 127.145 0.130 . 1 . . . . 154 ILE N . 26838 1 497 . 1 1 155 155 LYS H H 1 8.113 0.003 . 1 . . . . 155 LYS H . 26838 1 498 . 1 1 155 155 LYS CA C 13 53.353 0.260 . 1 . . . . 155 LYS CA . 26838 1 499 . 1 1 155 155 LYS CB C 13 31.591 0.260 . 1 . . . . 155 LYS CB . 26838 1 500 . 1 1 155 155 LYS N N 15 128.546 0.130 . 1 . . . . 155 LYS N . 26838 1 501 . 1 1 157 157 TYR H H 1 7.052 0.003 . 1 . . . . 157 TYR H . 26838 1 502 . 1 1 157 157 TYR N N 15 112.991 0.130 . 1 . . . . 157 TYR N . 26838 1 503 . 1 1 158 158 TYR H H 1 6.395 0.003 . 1 . . . . 158 TYR H . 26838 1 504 . 1 1 158 158 TYR CA C 13 55.475 0.260 . 1 . . . . 158 TYR CA . 26838 1 505 . 1 1 158 158 TYR CB C 13 39.568 0.260 . 1 . . . . 158 TYR CB . 26838 1 506 . 1 1 158 158 TYR N N 15 114.818 0.130 . 1 . . . . 158 TYR N . 26838 1 507 . 1 1 159 159 THR H H 1 9.319 0.003 . 1 . . . . 159 THR H . 26838 1 508 . 1 1 159 159 THR CA C 13 60.659 0.260 . 1 . . . . 159 THR CA . 26838 1 509 . 1 1 159 159 THR CB C 13 73.213 0.260 . 1 . . . . 159 THR CB . 26838 1 510 . 1 1 159 159 THR N N 15 117.723 0.130 . 1 . . . . 159 THR N . 26838 1 511 . 1 1 160 160 VAL H H 1 8.691 0.003 . 1 . . . . 160 VAL H . 26838 1 512 . 1 1 160 160 VAL CA C 13 60.511 0.260 . 1 . . . . 160 VAL CA . 26838 1 513 . 1 1 160 160 VAL CB C 13 33.190 0.260 . 1 . . . . 160 VAL CB . 26838 1 514 . 1 1 160 160 VAL N N 15 126.837 0.130 . 1 . . . . 160 VAL N . 26838 1 515 . 1 1 166 166 GLU H H 1 9.636 0.003 . 1 . . . . 166 GLU H . 26838 1 516 . 1 1 166 166 GLU CA C 13 52.902 0.260 . 1 . . . . 166 GLU CA . 26838 1 517 . 1 1 166 166 GLU CB C 13 32.518 0.260 . 1 . . . . 166 GLU CB . 26838 1 518 . 1 1 166 166 GLU N N 15 128.217 0.130 . 1 . . . . 166 GLU N . 26838 1 519 . 1 1 167 167 ASN H H 1 8.139 0.003 . 1 . . . . 167 ASN H . 26838 1 520 . 1 1 167 167 ASN CA C 13 51.582 0.260 . 1 . . . . 167 ASN CA . 26838 1 521 . 1 1 167 167 ASN CB C 13 37.335 0.260 . 1 . . . . 167 ASN CB . 26838 1 522 . 1 1 167 167 ASN N N 15 124.830 0.130 . 1 . . . . 167 ASN N . 26838 1 523 . 1 1 168 168 LEU H H 1 8.224 0.003 . 1 . . . . 168 LEU H . 26838 1 524 . 1 1 168 168 LEU CA C 13 56.426 0.260 . 1 . . . . 168 LEU CA . 26838 1 525 . 1 1 168 168 LEU CB C 13 40.212 0.260 . 1 . . . . 168 LEU CB . 26838 1 526 . 1 1 168 168 LEU N N 15 126.319 0.130 . 1 . . . . 168 LEU N . 26838 1 527 . 1 1 169 169 THR H H 1 8.157 0.003 . 1 . . . . 169 THR H . 26838 1 528 . 1 1 169 169 THR CA C 13 64.713 0.260 . 1 . . . . 169 THR CA . 26838 1 529 . 1 1 169 169 THR CB C 13 68.045 0.260 . 1 . . . . 169 THR CB . 26838 1 530 . 1 1 169 169 THR N N 15 115.328 0.130 . 1 . . . . 169 THR N . 26838 1 531 . 1 1 170 170 THR H H 1 6.965 0.003 . 1 . . . . 170 THR H . 26838 1 532 . 1 1 170 170 THR CA C 13 61.295 0.260 . 1 . . . . 170 THR CA . 26838 1 533 . 1 1 170 170 THR CB C 13 69.641 0.260 . 1 . . . . 170 THR CB . 26838 1 534 . 1 1 170 170 THR N N 15 109.612 0.130 . 1 . . . . 170 THR N . 26838 1 535 . 1 1 171 171 GLN H H 1 8.297 0.003 . 1 . . . . 171 GLN H . 26838 1 536 . 1 1 171 171 GLN CA C 13 57.521 0.260 . 1 . . . . 171 GLN CA . 26838 1 537 . 1 1 171 171 GLN CB C 13 25.420 0.260 . 1 . . . . 171 GLN CB . 26838 1 538 . 1 1 171 171 GLN N N 15 116.653 0.130 . 1 . . . . 171 GLN N . 26838 1 539 . 1 1 172 172 GLU H H 1 7.399 0.003 . 1 . . . . 172 GLU H . 26838 1 540 . 1 1 172 172 GLU CA C 13 55.866 0.260 . 1 . . . . 172 GLU CA . 26838 1 541 . 1 1 172 172 GLU CB C 13 32.412 0.260 . 1 . . . . 172 GLU CB . 26838 1 542 . 1 1 172 172 GLU N N 15 119.891 0.130 . 1 . . . . 172 GLU N . 26838 1 543 . 1 1 173 173 THR H H 1 8.388 0.003 . 1 . . . . 173 THR H . 26838 1 544 . 1 1 173 173 THR CA C 13 59.843 0.260 . 1 . . . . 173 THR CA . 26838 1 545 . 1 1 173 173 THR CB C 13 71.427 0.260 . 1 . . . . 173 THR CB . 26838 1 546 . 1 1 173 173 THR N N 15 114.229 0.130 . 1 . . . . 173 THR N . 26838 1 547 . 1 1 188 188 GLY H H 1 7.779 0.003 . 1 . . . . 188 GLY H . 26838 1 548 . 1 1 188 188 GLY N N 15 107.801 0.130 . 1 . . . . 188 GLY N . 26838 1 549 . 1 1 189 189 VAL H H 1 8.326 0.003 . 1 . . . . 189 VAL H . 26838 1 550 . 1 1 189 189 VAL CA C 13 57.899 0.260 . 1 . . . . 189 VAL CA . 26838 1 551 . 1 1 189 189 VAL N N 15 114.175 0.130 . 1 . . . . 189 VAL N . 26838 1 552 . 1 1 193 193 PRO CA C 13 55.381 0.260 . 1 . . . . 193 PRO CA . 26838 1 553 . 1 1 193 193 PRO CB C 13 32.092 0.260 . 1 . . . . 193 PRO CB . 26838 1 554 . 1 1 194 194 ALA H H 1 8.467 0.003 . 1 . . . . 194 ALA H . 26838 1 555 . 1 1 194 194 ALA CA C 13 52.669 0.260 . 1 . . . . 194 ALA CA . 26838 1 556 . 1 1 194 194 ALA CB C 13 18.497 0.260 . 1 . . . . 194 ALA CB . 26838 1 557 . 1 1 194 194 ALA N N 15 125.801 0.130 . 1 . . . . 194 ALA N . 26838 1 558 . 1 1 195 195 SER H H 1 8.131 0.003 . 1 . . . . 195 SER H . 26838 1 559 . 1 1 195 195 SER CA C 13 58.331 0.260 . 1 . . . . 195 SER CA . 26838 1 560 . 1 1 195 195 SER CB C 13 63.202 0.260 . 1 . . . . 195 SER CB . 26838 1 561 . 1 1 195 195 SER N N 15 114.625 0.130 . 1 . . . . 195 SER N . 26838 1 562 . 1 1 202 202 LYS H H 1 7.396 0.003 . 1 . . . . 202 LYS H . 26838 1 563 . 1 1 202 202 LYS CA C 13 57.024 0.260 . 1 . . . . 202 LYS CA . 26838 1 564 . 1 1 202 202 LYS CB C 13 27.511 0.260 . 1 . . . . 202 LYS CB . 26838 1 565 . 1 1 202 202 LYS N N 15 113.073 0.130 . 1 . . . . 202 LYS N . 26838 1 566 . 1 1 203 203 VAL CA C 13 65.410 0.260 . 1 . . . . 203 VAL CA . 26838 1 567 . 1 1 204 204 ARG H H 1 8.363 0.003 . 1 . . . . 204 ARG H . 26838 1 568 . 1 1 204 204 ARG CA C 13 59.614 0.260 . 1 . . . . 204 ARG CA . 26838 1 569 . 1 1 204 204 ARG CB C 13 30.348 0.260 . 1 . . . . 204 ARG CB . 26838 1 570 . 1 1 204 204 ARG N N 15 120.867 0.130 . 1 . . . . 204 ARG N . 26838 1 571 . 1 1 205 205 GLU H H 1 8.579 0.003 . 1 . . . . 205 GLU H . 26838 1 572 . 1 1 205 205 GLU CA C 13 58.135 0.260 . 1 . . . . 205 GLU CA . 26838 1 573 . 1 1 205 205 GLU CB C 13 28.664 0.260 . 1 . . . . 205 GLU CB . 26838 1 574 . 1 1 205 205 GLU N N 15 120.652 0.130 . 1 . . . . 205 GLU N . 26838 1 575 . 1 1 206 206 SER H H 1 7.288 0.003 . 1 . . . . 206 SER H . 26838 1 576 . 1 1 206 206 SER CA C 13 59.882 0.260 . 1 . . . . 206 SER CA . 26838 1 577 . 1 1 206 206 SER CB C 13 65.387 0.260 . 1 . . . . 206 SER CB . 26838 1 578 . 1 1 206 206 SER N N 15 112.629 0.130 . 1 . . . . 206 SER N . 26838 1 579 . 1 1 207 207 GLY H H 1 7.565 0.003 . 1 . . . . 207 GLY H . 26838 1 580 . 1 1 207 207 GLY CA C 13 45.605 0.260 . 1 . . . . 207 GLY CA . 26838 1 581 . 1 1 207 207 GLY N N 15 110.417 0.130 . 1 . . . . 207 GLY N . 26838 1 582 . 1 1 208 208 SER H H 1 7.828 0.003 . 1 . . . . 208 SER H . 26838 1 583 . 1 1 208 208 SER CA C 13 62.085 0.260 . 1 . . . . 208 SER CA . 26838 1 584 . 1 1 208 208 SER CB C 13 63.392 0.260 . 1 . . . . 208 SER CB . 26838 1 585 . 1 1 208 208 SER N N 15 114.537 0.130 . 1 . . . . 208 SER N . 26838 1 586 . 1 1 209 209 LEU H H 1 8.222 0.003 . 1 . . . . 209 LEU H . 26838 1 587 . 1 1 209 209 LEU CA C 13 53.402 0.260 . 1 . . . . 209 LEU CA . 26838 1 588 . 1 1 209 209 LEU CB C 13 39.425 0.260 . 1 . . . . 209 LEU CB . 26838 1 589 . 1 1 209 209 LEU N N 15 116.813 0.130 . 1 . . . . 209 LEU N . 26838 1 590 . 1 1 210 210 SER H H 1 7.238 0.003 . 1 . . . . 210 SER H . 26838 1 591 . 1 1 210 210 SER CA C 13 56.483 0.260 . 1 . . . . 210 SER CA . 26838 1 592 . 1 1 210 210 SER CB C 13 63.046 0.260 . 1 . . . . 210 SER CB . 26838 1 593 . 1 1 210 210 SER N N 15 116.482 0.130 . 1 . . . . 210 SER N . 26838 1 594 . 1 1 211 211 PRO CA C 13 63.994 0.260 . 1 . . . . 211 PRO CA . 26838 1 595 . 1 1 211 211 PRO CB C 13 30.624 0.260 . 1 . . . . 211 PRO CB . 26838 1 596 . 1 1 212 212 GLU H H 1 8.114 0.003 . 1 . . . . 212 GLU H . 26838 1 597 . 1 1 212 212 GLU CA C 13 57.028 0.260 . 1 . . . . 212 GLU CA . 26838 1 598 . 1 1 212 212 GLU CB C 13 28.370 0.260 . 1 . . . . 212 GLU CB . 26838 1 599 . 1 1 212 212 GLU N N 15 118.101 0.130 . 1 . . . . 212 GLU N . 26838 1 600 . 1 1 213 213 HIS H H 1 7.423 0.003 . 1 . . . . 213 HIS H . 26838 1 601 . 1 1 213 213 HIS CA C 13 53.610 0.260 . 1 . . . . 213 HIS CA . 26838 1 602 . 1 1 213 213 HIS CB C 13 32.914 0.260 . 1 . . . . 213 HIS CB . 26838 1 603 . 1 1 213 213 HIS N N 15 118.971 0.130 . 1 . . . . 213 HIS N . 26838 1 604 . 1 1 214 214 GLY H H 1 7.236 0.003 . 1 . . . . 214 GLY H . 26838 1 605 . 1 1 214 214 GLY CA C 13 44.017 0.260 . 1 . . . . 214 GLY CA . 26838 1 606 . 1 1 214 214 GLY N N 15 104.616 0.130 . 1 . . . . 214 GLY N . 26838 1 607 . 1 1 216 216 VAL H H 1 8.917 0.003 . 1 . . . . 216 VAL H . 26838 1 608 . 1 1 216 216 VAL CA C 13 61.045 0.260 . 1 . . . . 216 VAL CA . 26838 1 609 . 1 1 216 216 VAL CB C 13 30.786 0.260 . 1 . . . . 216 VAL CB . 26838 1 610 . 1 1 216 216 VAL N N 15 126.237 0.130 . 1 . . . . 216 VAL N . 26838 1 611 . 1 1 217 217 VAL H H 1 7.617 0.003 . 1 . . . . 217 VAL H . 26838 1 612 . 1 1 217 217 VAL CA C 13 60.997 0.260 . 1 . . . . 217 VAL CA . 26838 1 613 . 1 1 217 217 VAL CB C 13 31.512 0.260 . 1 . . . . 217 VAL CB . 26838 1 614 . 1 1 217 217 VAL N N 15 126.699 0.130 . 1 . . . . 217 VAL N . 26838 1 615 . 1 1 218 218 VAL H H 1 9.565 0.003 . 1 . . . . 218 VAL H . 26838 1 616 . 1 1 218 218 VAL CA C 13 59.768 0.260 . 1 . . . . 218 VAL CA . 26838 1 617 . 1 1 218 218 VAL CB C 13 33.527 0.260 . 1 . . . . 218 VAL CB . 26838 1 618 . 1 1 218 218 VAL N N 15 129.223 0.130 . 1 . . . . 218 VAL N . 26838 1 619 . 1 1 219 219 HIS H H 1 9.199 0.003 . 1 . . . . 219 HIS H . 26838 1 620 . 1 1 219 219 HIS CA C 13 55.155 0.260 . 1 . . . . 219 HIS CA . 26838 1 621 . 1 1 219 219 HIS CB C 13 33.513 0.260 . 1 . . . . 219 HIS CB . 26838 1 622 . 1 1 219 219 HIS N N 15 122.128 0.130 . 1 . . . . 219 HIS N . 26838 1 623 . 1 1 220 220 CYS H H 1 5.805 0.003 . 1 . . . . 220 CYS H . 26838 1 624 . 1 1 220 220 CYS CA C 13 55.436 0.260 . 1 . . . . 220 CYS CA . 26838 1 625 . 1 1 220 220 CYS CB C 13 29.595 0.260 . 1 . . . . 220 CYS CB . 26838 1 626 . 1 1 220 220 CYS N N 15 122.153 0.130 . 1 . . . . 220 CYS N . 26838 1 627 . 1 1 228 228 GLY H H 1 6.386 0.003 . 1 . . . . 228 GLY H . 26838 1 628 . 1 1 228 228 GLY CA C 13 47.043 0.260 . 1 . . . . 228 GLY CA . 26838 1 629 . 1 1 228 228 GLY N N 15 105.835 0.130 . 1 . . . . 228 GLY N . 26838 1 630 . 1 1 233 233 ALA H H 1 8.133 0.003 . 1 . . . . 233 ALA H . 26838 1 631 . 1 1 233 233 ALA CB C 13 18.531 0.260 . 1 . . . . 233 ALA CB . 26838 1 632 . 1 1 233 233 ALA N N 15 120.112 0.130 . 1 . . . . 233 ALA N . 26838 1 633 . 1 1 234 234 ASP H H 1 7.353 0.003 . 1 . . . . 234 ASP H . 26838 1 634 . 1 1 234 234 ASP N N 15 113.951 0.130 . 1 . . . . 234 ASP N . 26838 1 635 . 1 1 235 235 THR H H 1 8.529 0.003 . 1 . . . . 235 THR H . 26838 1 636 . 1 1 235 235 THR CA C 13 68.585 0.260 . 1 . . . . 235 THR CA . 26838 1 637 . 1 1 235 235 THR CB C 13 67.456 0.260 . 1 . . . . 235 THR CB . 26838 1 638 . 1 1 235 235 THR N N 15 115.231 0.130 . 1 . . . . 235 THR N . 26838 1 639 . 1 1 236 236 CYS H H 1 8.307 0.003 . 1 . . . . 236 CYS H . 26838 1 640 . 1 1 236 236 CYS CA C 13 65.358 0.260 . 1 . . . . 236 CYS CA . 26838 1 641 . 1 1 236 236 CYS CB C 13 26.853 0.260 . 1 . . . . 236 CYS CB . 26838 1 642 . 1 1 236 236 CYS N N 15 117.956 0.130 . 1 . . . . 236 CYS N . 26838 1 643 . 1 1 237 237 LEU H H 1 7.819 0.003 . 1 . . . . 237 LEU H . 26838 1 644 . 1 1 237 237 LEU CA C 13 57.516 0.260 . 1 . . . . 237 LEU CA . 26838 1 645 . 1 1 237 237 LEU CB C 13 41.785 0.260 . 1 . . . . 237 LEU CB . 26838 1 646 . 1 1 237 237 LEU N N 15 117.584 0.130 . 1 . . . . 237 LEU N . 26838 1 647 . 1 1 238 238 LEU H H 1 7.771 0.003 . 1 . . . . 238 LEU H . 26838 1 648 . 1 1 238 238 LEU CA C 13 57.834 0.260 . 1 . . . . 238 LEU CA . 26838 1 649 . 1 1 238 238 LEU CB C 13 40.513 0.260 . 1 . . . . 238 LEU CB . 26838 1 650 . 1 1 238 238 LEU N N 15 118.502 0.130 . 1 . . . . 238 LEU N . 26838 1 651 . 1 1 239 239 LEU H H 1 7.782 0.003 . 1 . . . . 239 LEU H . 26838 1 652 . 1 1 239 239 LEU CA C 13 57.548 0.260 . 1 . . . . 239 LEU CA . 26838 1 653 . 1 1 239 239 LEU CB C 13 40.950 0.260 . 1 . . . . 239 LEU CB . 26838 1 654 . 1 1 239 239 LEU N N 15 122.583 0.130 . 1 . . . . 239 LEU N . 26838 1 655 . 1 1 240 240 MET H H 1 7.820 0.003 . 1 . . . . 240 MET H . 26838 1 656 . 1 1 240 240 MET CA C 13 58.877 0.260 . 1 . . . . 240 MET CA . 26838 1 657 . 1 1 240 240 MET CB C 13 32.404 0.260 . 1 . . . . 240 MET CB . 26838 1 658 . 1 1 240 240 MET N N 15 117.442 0.130 . 1 . . . . 240 MET N . 26838 1 659 . 1 1 241 241 ASP H H 1 7.167 0.003 . 1 . . . . 241 ASP H . 26838 1 660 . 1 1 241 241 ASP CA C 13 55.701 0.260 . 1 . . . . 241 ASP CA . 26838 1 661 . 1 1 241 241 ASP CB C 13 42.052 0.260 . 1 . . . . 241 ASP CB . 26838 1 662 . 1 1 241 241 ASP N N 15 117.242 0.130 . 1 . . . . 241 ASP N . 26838 1 663 . 1 1 242 242 LYS H H 1 7.845 0.003 . 1 . . . . 242 LYS H . 26838 1 664 . 1 1 242 242 LYS N N 15 117.806 0.130 . 1 . . . . 242 LYS N . 26838 1 665 . 1 1 243 243 ARG H H 1 7.886 0.003 . 1 . . . . 243 ARG H . 26838 1 666 . 1 1 243 243 ARG CA C 13 57.460 0.260 . 1 . . . . 243 ARG CA . 26838 1 667 . 1 1 243 243 ARG CB C 13 31.352 0.260 . 1 . . . . 243 ARG CB . 26838 1 668 . 1 1 243 243 ARG N N 15 117.025 0.130 . 1 . . . . 243 ARG N . 26838 1 669 . 1 1 244 244 LYS H H 1 7.943 0.003 . 1 . . . . 244 LYS H . 26838 1 670 . 1 1 244 244 LYS N N 15 118.314 0.130 . 1 . . . . 244 LYS N . 26838 1 671 . 1 1 245 245 ASP H H 1 8.742 0.003 . 1 . . . . 245 ASP H . 26838 1 672 . 1 1 245 245 ASP CA C 13 53.789 0.260 . 1 . . . . 245 ASP CA . 26838 1 673 . 1 1 245 245 ASP CB C 13 39.561 0.260 . 1 . . . . 245 ASP CB . 26838 1 674 . 1 1 245 245 ASP N N 15 123.727 0.130 . 1 . . . . 245 ASP N . 26838 1 675 . 1 1 246 246 PRO CA C 13 64.458 0.260 . 1 . . . . 246 PRO CA . 26838 1 676 . 1 1 246 246 PRO CB C 13 31.732 0.260 . 1 . . . . 246 PRO CB . 26838 1 677 . 1 1 247 247 SER H H 1 8.040 0.003 . 1 . . . . 247 SER H . 26838 1 678 . 1 1 247 247 SER CA C 13 59.896 0.260 . 1 . . . . 247 SER CA . 26838 1 679 . 1 1 247 247 SER CB C 13 62.853 0.260 . 1 . . . . 247 SER CB . 26838 1 680 . 1 1 247 247 SER N N 15 113.036 0.130 . 1 . . . . 247 SER N . 26838 1 681 . 1 1 248 248 SER H H 1 7.583 0.003 . 1 . . . . 248 SER H . 26838 1 682 . 1 1 248 248 SER CA C 13 58.557 0.260 . 1 . . . . 248 SER CA . 26838 1 683 . 1 1 248 248 SER CB C 13 63.917 0.260 . 1 . . . . 248 SER CB . 26838 1 684 . 1 1 248 248 SER N N 15 115.366 0.130 . 1 . . . . 248 SER N . 26838 1 685 . 1 1 249 249 VAL H H 1 7.148 0.003 . 1 . . . . 249 VAL H . 26838 1 686 . 1 1 249 249 VAL CA C 13 62.955 0.260 . 1 . . . . 249 VAL CA . 26838 1 687 . 1 1 249 249 VAL CB C 13 31.152 0.260 . 1 . . . . 249 VAL CB . 26838 1 688 . 1 1 249 249 VAL N N 15 123.781 0.130 . 1 . . . . 249 VAL N . 26838 1 689 . 1 1 250 250 ASP H H 1 8.331 0.003 . 1 . . . . 250 ASP H . 26838 1 690 . 1 1 250 250 ASP CB C 13 41.081 0.260 . 1 . . . . 250 ASP CB . 26838 1 691 . 1 1 250 250 ASP N N 15 129.965 0.130 . 1 . . . . 250 ASP N . 26838 1 692 . 1 1 251 251 ILE H H 1 8.397 0.003 . 1 . . . . 251 ILE H . 26838 1 693 . 1 1 251 251 ILE CA C 13 65.193 0.260 . 1 . . . . 251 ILE CA . 26838 1 694 . 1 1 251 251 ILE CB C 13 37.476 0.260 . 1 . . . . 251 ILE CB . 26838 1 695 . 1 1 251 251 ILE N N 15 126.440 0.130 . 1 . . . . 251 ILE N . 26838 1 696 . 1 1 252 252 LYS H H 1 7.763 0.003 . 1 . . . . 252 LYS H . 26838 1 697 . 1 1 252 252 LYS CA C 13 59.935 0.260 . 1 . . . . 252 LYS CA . 26838 1 698 . 1 1 252 252 LYS CB C 13 30.339 0.260 . 1 . . . . 252 LYS CB . 26838 1 699 . 1 1 252 252 LYS N N 15 117.945 0.130 . 1 . . . . 252 LYS N . 26838 1 700 . 1 1 253 253 LYS H H 1 7.144 0.003 . 1 . . . . 253 LYS H . 26838 1 701 . 1 1 253 253 LYS CA C 13 59.074 0.260 . 1 . . . . 253 LYS CA . 26838 1 702 . 1 1 253 253 LYS CB C 13 31.814 0.260 . 1 . . . . 253 LYS CB . 26838 1 703 . 1 1 253 253 LYS N N 15 118.046 0.130 . 1 . . . . 253 LYS N . 26838 1 704 . 1 1 254 254 VAL H H 1 8.110 0.003 . 1 . . . . 254 VAL H . 26838 1 705 . 1 1 254 254 VAL CA C 13 66.112 0.260 . 1 . . . . 254 VAL CA . 26838 1 706 . 1 1 254 254 VAL CB C 13 30.693 0.260 . 1 . . . . 254 VAL CB . 26838 1 707 . 1 1 254 254 VAL N N 15 121.913 0.130 . 1 . . . . 254 VAL N . 26838 1 708 . 1 1 255 255 LEU H H 1 8.299 0.003 . 1 . . . . 255 LEU H . 26838 1 709 . 1 1 255 255 LEU CA C 13 57.784 0.260 . 1 . . . . 255 LEU CA . 26838 1 710 . 1 1 255 255 LEU CB C 13 41.248 0.260 . 1 . . . . 255 LEU CB . 26838 1 711 . 1 1 255 255 LEU N N 15 121.378 0.130 . 1 . . . . 255 LEU N . 26838 1 712 . 1 1 256 256 LEU H H 1 8.131 0.003 . 1 . . . . 256 LEU H . 26838 1 713 . 1 1 256 256 LEU CA C 13 59.452 0.260 . 1 . . . . 256 LEU CA . 26838 1 714 . 1 1 256 256 LEU CB C 13 40.285 0.260 . 1 . . . . 256 LEU CB . 26838 1 715 . 1 1 256 256 LEU N N 15 119.186 0.130 . 1 . . . . 256 LEU N . 26838 1 716 . 1 1 259 259 ARG H H 1 8.503 0.003 . 1 . . . . 259 ARG H . 26838 1 717 . 1 1 259 259 ARG CA C 13 57.580 0.260 . 1 . . . . 259 ARG CA . 26838 1 718 . 1 1 259 259 ARG CB C 13 29.614 0.260 . 1 . . . . 259 ARG CB . 26838 1 719 . 1 1 259 259 ARG N N 15 117.764 0.130 . 1 . . . . 259 ARG N . 26838 1 720 . 1 1 260 260 LYS H H 1 7.634 0.003 . 1 . . . . 260 LYS H . 26838 1 721 . 1 1 260 260 LYS CA C 13 58.565 0.260 . 1 . . . . 260 LYS CA . 26838 1 722 . 1 1 260 260 LYS CB C 13 31.110 0.260 . 1 . . . . 260 LYS CB . 26838 1 723 . 1 1 260 260 LYS N N 15 119.699 0.130 . 1 . . . . 260 LYS N . 26838 1 724 . 1 1 261 261 PHE H H 1 8.136 0.003 . 1 . . . . 261 PHE H . 26838 1 725 . 1 1 261 261 PHE CA C 13 59.484 0.260 . 1 . . . . 261 PHE CA . 26838 1 726 . 1 1 261 261 PHE CB C 13 40.608 0.260 . 1 . . . . 261 PHE CB . 26838 1 727 . 1 1 261 261 PHE N N 15 113.096 0.130 . 1 . . . . 261 PHE N . 26838 1 728 . 1 1 262 262 ARG H H 1 7.363 0.003 . 1 . . . . 262 ARG H . 26838 1 729 . 1 1 262 262 ARG CA C 13 56.212 0.260 . 1 . . . . 262 ARG CA . 26838 1 730 . 1 1 262 262 ARG CB C 13 30.872 0.260 . 1 . . . . 262 ARG CB . 26838 1 731 . 1 1 262 262 ARG N N 15 120.292 0.130 . 1 . . . . 262 ARG N . 26838 1 732 . 1 1 263 263 MET H H 1 8.159 0.003 . 1 . . . . 263 MET H . 26838 1 733 . 1 1 263 263 MET CA C 13 54.904 0.260 . 1 . . . . 263 MET CA . 26838 1 734 . 1 1 263 263 MET N N 15 121.836 0.130 . 1 . . . . 263 MET N . 26838 1 735 . 1 1 264 264 GLY H H 1 8.759 0.003 . 1 . . . . 264 GLY H . 26838 1 736 . 1 1 264 264 GLY CA C 13 46.602 0.260 . 1 . . . . 264 GLY CA . 26838 1 737 . 1 1 264 264 GLY N N 15 101.286 0.130 . 1 . . . . 264 GLY N . 26838 1 738 . 1 1 265 265 LEU H H 1 6.358 0.003 . 1 . . . . 265 LEU H . 26838 1 739 . 1 1 265 265 LEU CA C 13 55.389 0.260 . 1 . . . . 265 LEU CA . 26838 1 740 . 1 1 265 265 LEU CB C 13 40.087 0.260 . 1 . . . . 265 LEU CB . 26838 1 741 . 1 1 265 265 LEU N N 15 115.347 0.130 . 1 . . . . 265 LEU N . 26838 1 742 . 1 1 266 266 ILE H H 1 7.894 0.003 . 1 . . . . 266 ILE H . 26838 1 743 . 1 1 266 266 ILE CA C 13 64.132 0.260 . 1 . . . . 266 ILE CA . 26838 1 744 . 1 1 266 266 ILE N N 15 115.975 0.130 . 1 . . . . 266 ILE N . 26838 1 745 . 1 1 267 267 GLN H H 1 8.565 0.003 . 1 . . . . 267 GLN H . 26838 1 746 . 1 1 267 267 GLN CA C 13 56.846 0.260 . 1 . . . . 267 GLN CA . 26838 1 747 . 1 1 267 267 GLN CB C 13 32.973 0.260 . 1 . . . . 267 GLN CB . 26838 1 748 . 1 1 267 267 GLN N N 15 126.456 0.130 . 1 . . . . 267 GLN N . 26838 1 749 . 1 1 268 268 THR H H 1 6.810 0.003 . 1 . . . . 268 THR H . 26838 1 750 . 1 1 268 268 THR CA C 13 57.617 0.260 . 1 . . . . 268 THR CA . 26838 1 751 . 1 1 268 268 THR CB C 13 71.776 0.260 . 1 . . . . 268 THR CB . 26838 1 752 . 1 1 268 268 THR N N 15 108.068 0.130 . 1 . . . . 268 THR N . 26838 1 753 . 1 1 269 269 ALA H H 1 8.532 0.003 . 1 . . . . 269 ALA H . 26838 1 754 . 1 1 269 269 ALA CA C 13 53.937 0.260 . 1 . . . . 269 ALA CA . 26838 1 755 . 1 1 269 269 ALA CB C 13 16.763 0.260 . 1 . . . . 269 ALA CB . 26838 1 756 . 1 1 269 269 ALA N N 15 123.990 0.130 . 1 . . . . 269 ALA N . 26838 1 757 . 1 1 270 270 ASP H H 1 7.750 0.003 . 1 . . . . 270 ASP H . 26838 1 758 . 1 1 270 270 ASP CA C 13 56.191 0.260 . 1 . . . . 270 ASP CA . 26838 1 759 . 1 1 270 270 ASP CB C 13 39.474 0.260 . 1 . . . . 270 ASP CB . 26838 1 760 . 1 1 270 270 ASP N N 15 116.623 0.130 . 1 . . . . 270 ASP N . 26838 1 761 . 1 1 271 271 GLN H H 1 7.705 0.003 . 1 . . . . 271 GLN H . 26838 1 762 . 1 1 271 271 GLN CA C 13 58.783 0.260 . 1 . . . . 271 GLN CA . 26838 1 763 . 1 1 271 271 GLN CB C 13 27.321 0.260 . 1 . . . . 271 GLN CB . 26838 1 764 . 1 1 271 271 GLN N N 15 120.229 0.130 . 1 . . . . 271 GLN N . 26838 1 765 . 1 1 272 272 LEU H H 1 7.172 0.003 . 1 . . . . 272 LEU H . 26838 1 766 . 1 1 272 272 LEU CA C 13 58.050 0.260 . 1 . . . . 272 LEU CA . 26838 1 767 . 1 1 272 272 LEU CB C 13 40.603 0.260 . 1 . . . . 272 LEU CB . 26838 1 768 . 1 1 272 272 LEU N N 15 122.980 0.130 . 1 . . . . 272 LEU N . 26838 1 769 . 1 1 273 273 ARG H H 1 7.836 0.003 . 1 . . . . 273 ARG H . 26838 1 770 . 1 1 273 273 ARG CA C 13 58.865 0.260 . 1 . . . . 273 ARG CA . 26838 1 771 . 1 1 273 273 ARG CB C 13 28.385 0.260 . 1 . . . . 273 ARG CB . 26838 1 772 . 1 1 273 273 ARG N N 15 121.558 0.130 . 1 . . . . 273 ARG N . 26838 1 773 . 1 1 274 274 PHE H H 1 8.124 0.003 . 1 . . . . 274 PHE H . 26838 1 774 . 1 1 274 274 PHE CA C 13 61.406 0.260 . 1 . . . . 274 PHE CA . 26838 1 775 . 1 1 274 274 PHE CB C 13 39.083 0.260 . 1 . . . . 274 PHE CB . 26838 1 776 . 1 1 274 274 PHE N N 15 117.968 0.130 . 1 . . . . 274 PHE N . 26838 1 777 . 1 1 275 275 SER H H 1 7.908 0.003 . 1 . . . . 275 SER H . 26838 1 778 . 1 1 275 275 SER CB C 13 62.399 0.260 . 1 . . . . 275 SER CB . 26838 1 779 . 1 1 275 275 SER N N 15 116.310 0.130 . 1 . . . . 275 SER N . 26838 1 780 . 1 1 276 276 TYR H H 1 7.823 0.003 . 1 . . . . 276 TYR H . 26838 1 781 . 1 1 276 276 TYR CA C 13 58.967 0.260 . 1 . . . . 276 TYR CA . 26838 1 782 . 1 1 276 276 TYR N N 15 121.093 0.130 . 1 . . . . 276 TYR N . 26838 1 783 . 1 1 277 277 LEU H H 1 8.298 0.003 . 1 . . . . 277 LEU H . 26838 1 784 . 1 1 277 277 LEU CA C 13 57.391 0.260 . 1 . . . . 277 LEU CA . 26838 1 785 . 1 1 277 277 LEU CB C 13 41.767 0.260 . 1 . . . . 277 LEU CB . 26838 1 786 . 1 1 277 277 LEU N N 15 119.281 0.130 . 1 . . . . 277 LEU N . 26838 1 787 . 1 1 278 278 ALA H H 1 8.432 0.003 . 1 . . . . 278 ALA H . 26838 1 788 . 1 1 278 278 ALA CA C 13 54.779 0.260 . 1 . . . . 278 ALA CA . 26838 1 789 . 1 1 278 278 ALA CB C 13 16.848 0.260 . 1 . . . . 278 ALA CB . 26838 1 790 . 1 1 278 278 ALA N N 15 119.657 0.130 . 1 . . . . 278 ALA N . 26838 1 791 . 1 1 279 279 VAL H H 1 7.660 0.003 . 1 . . . . 279 VAL H . 26838 1 792 . 1 1 279 279 VAL CA C 13 66.120 0.260 . 1 . . . . 279 VAL CA . 26838 1 793 . 1 1 279 279 VAL CB C 13 30.260 0.260 . 1 . . . . 279 VAL CB . 26838 1 794 . 1 1 279 279 VAL N N 15 118.791 0.130 . 1 . . . . 279 VAL N . 26838 1 795 . 1 1 280 280 ILE H H 1 8.310 0.003 . 1 . . . . 280 ILE H . 26838 1 796 . 1 1 280 280 ILE CA C 13 65.622 0.260 . 1 . . . . 280 ILE CA . 26838 1 797 . 1 1 280 280 ILE CB C 13 37.726 0.260 . 1 . . . . 280 ILE CB . 26838 1 798 . 1 1 280 280 ILE N N 15 120.460 0.130 . 1 . . . . 280 ILE N . 26838 1 799 . 1 1 282 282 GLY H H 1 8.630 0.003 . 1 . . . . 282 GLY H . 26838 1 800 . 1 1 282 282 GLY CA C 13 47.218 0.260 . 1 . . . . 282 GLY CA . 26838 1 801 . 1 1 282 282 GLY N N 15 109.146 0.130 . 1 . . . . 282 GLY N . 26838 1 802 . 1 1 283 283 ALA H H 1 8.462 0.003 . 1 . . . . 283 ALA H . 26838 1 803 . 1 1 283 283 ALA CA C 13 52.569 0.260 . 1 . . . . 283 ALA CA . 26838 1 804 . 1 1 283 283 ALA CB C 13 18.299 0.260 . 1 . . . . 283 ALA CB . 26838 1 805 . 1 1 283 283 ALA N N 15 124.945 0.130 . 1 . . . . 283 ALA N . 26838 1 806 . 1 1 284 284 LYS H H 1 7.544 0.003 . 1 . . . . 284 LYS H . 26838 1 807 . 1 1 284 284 LYS CA C 13 59.086 0.260 . 1 . . . . 284 LYS CA . 26838 1 808 . 1 1 284 284 LYS CB C 13 32.108 0.260 . 1 . . . . 284 LYS CB . 26838 1 809 . 1 1 284 284 LYS N N 15 116.119 0.130 . 1 . . . . 284 LYS N . 26838 1 810 . 1 1 285 285 PHE H H 1 7.472 0.003 . 1 . . . . 285 PHE H . 26838 1 811 . 1 1 285 285 PHE CA C 13 59.309 0.260 . 1 . . . . 285 PHE CA . 26838 1 812 . 1 1 285 285 PHE CB C 13 39.150 0.260 . 1 . . . . 285 PHE CB . 26838 1 813 . 1 1 285 285 PHE N N 15 118.058 0.130 . 1 . . . . 285 PHE N . 26838 1 814 . 1 1 286 286 ILE H H 1 7.889 0.003 . 1 . . . . 286 ILE H . 26838 1 815 . 1 1 286 286 ILE CA C 13 63.114 0.260 . 1 . . . . 286 ILE CA . 26838 1 816 . 1 1 286 286 ILE CB C 13 36.242 0.260 . 1 . . . . 286 ILE CB . 26838 1 817 . 1 1 286 286 ILE N N 15 119.271 0.130 . 1 . . . . 286 ILE N . 26838 1 818 . 1 1 288 288 GLY H H 1 7.461 0.003 . 1 . . . . 288 GLY H . 26838 1 819 . 1 1 288 288 GLY CA C 13 45.088 0.260 . 1 . . . . 288 GLY CA . 26838 1 820 . 1 1 288 288 GLY N N 15 107.856 0.130 . 1 . . . . 288 GLY N . 26838 1 821 . 1 1 290 290 SER H H 1 8.200 0.003 . 1 . . . . 290 SER H . 26838 1 822 . 1 1 290 290 SER CA C 13 59.365 0.260 . 1 . . . . 290 SER CA . 26838 1 823 . 1 1 290 290 SER CB C 13 62.715 0.260 . 1 . . . . 290 SER CB . 26838 1 824 . 1 1 290 290 SER N N 15 118.758 0.130 . 1 . . . . 290 SER N . 26838 1 825 . 1 1 291 291 SER H H 1 8.356 0.003 . 1 . . . . 291 SER H . 26838 1 826 . 1 1 291 291 SER CA C 13 59.601 0.260 . 1 . . . . 291 SER CA . 26838 1 827 . 1 1 291 291 SER CB C 13 62.847 0.260 . 1 . . . . 291 SER CB . 26838 1 828 . 1 1 291 291 SER N N 15 118.797 0.130 . 1 . . . . 291 SER N . 26838 1 829 . 1 1 292 292 VAL CA C 13 62.630 0.260 . 1 . . . . 292 VAL CA . 26838 1 830 . 1 1 292 292 VAL CB C 13 31.205 0.260 . 1 . . . . 292 VAL CB . 26838 1 831 . 1 1 293 293 GLN H H 1 8.321 0.003 . 1 . . . . 293 GLN H . 26838 1 832 . 1 1 293 293 GLN CA C 13 54.796 0.260 . 1 . . . . 293 GLN CA . 26838 1 833 . 1 1 293 293 GLN CB C 13 29.110 0.260 . 1 . . . . 293 GLN CB . 26838 1 834 . 1 1 293 293 GLN N N 15 119.587 0.130 . 1 . . . . 293 GLN N . 26838 1 835 . 1 1 294 294 ASP H H 1 8.090 0.003 . 1 . . . . 294 ASP H . 26838 1 836 . 1 1 294 294 ASP CA C 13 54.513 0.260 . 1 . . . . 294 ASP CA . 26838 1 837 . 1 1 294 294 ASP CB C 13 39.597 0.260 . 1 . . . . 294 ASP CB . 26838 1 838 . 1 1 294 294 ASP N N 15 126.028 0.130 . 1 . . . . 294 ASP N . 26838 1 839 . 1 1 295 295 GLN H H 1 7.947 0.003 . 1 . . . . 295 GLN H . 26838 1 840 . 1 1 295 295 GLN CA C 13 60.010 0.260 . 1 . . . . 295 GLN CA . 26838 1 841 . 1 1 295 295 GLN CB C 13 29.558 0.260 . 1 . . . . 295 GLN CB . 26838 1 842 . 1 1 295 295 GLN N N 15 119.734 0.130 . 1 . . . . 295 GLN N . 26838 1 843 . 1 1 296 296 TRP H H 1 8.022 0.003 . 1 . . . . 296 TRP H . 26838 1 844 . 1 1 296 296 TRP CA C 13 57.482 0.260 . 1 . . . . 296 TRP CA . 26838 1 845 . 1 1 296 296 TRP CB C 13 27.895 0.260 . 1 . . . . 296 TRP CB . 26838 1 846 . 1 1 296 296 TRP N N 15 120.567 0.130 . 1 . . . . 296 TRP N . 26838 1 847 . 1 1 297 297 LYS H H 1 7.651 0.003 . 1 . . . . 297 LYS H . 26838 1 848 . 1 1 297 297 LYS CA C 13 57.704 0.260 . 1 . . . . 297 LYS CA . 26838 1 849 . 1 1 297 297 LYS CB C 13 31.279 0.260 . 1 . . . . 297 LYS CB . 26838 1 850 . 1 1 297 297 LYS N N 15 121.213 0.130 . 1 . . . . 297 LYS N . 26838 1 851 . 1 1 298 298 GLU H H 1 7.919 0.003 . 1 . . . . 298 GLU H . 26838 1 852 . 1 1 298 298 GLU CA C 13 59.173 0.260 . 1 . . . . 298 GLU CA . 26838 1 853 . 1 1 298 298 GLU CB C 13 28.179 0.260 . 1 . . . . 298 GLU CB . 26838 1 854 . 1 1 298 298 GLU N N 15 121.558 0.130 . 1 . . . . 298 GLU N . 26838 1 855 . 1 1 299 299 LEU H H 1 7.984 0.003 . 1 . . . . 299 LEU H . 26838 1 856 . 1 1 299 299 LEU CA C 13 54.967 0.260 . 1 . . . . 299 LEU CA . 26838 1 857 . 1 1 299 299 LEU CB C 13 41.107 0.260 . 1 . . . . 299 LEU CB . 26838 1 858 . 1 1 299 299 LEU N N 15 122.486 0.130 . 1 . . . . 299 LEU N . 26838 1 859 . 1 1 300 300 SER H H 1 7.940 0.003 . 1 . . . . 300 SER H . 26838 1 860 . 1 1 300 300 SER CA C 13 58.603 0.260 . 1 . . . . 300 SER CA . 26838 1 861 . 1 1 300 300 SER CB C 13 63.277 0.260 . 1 . . . . 300 SER CB . 26838 1 862 . 1 1 300 300 SER N N 15 114.923 0.130 . 1 . . . . 300 SER N . 26838 1 863 . 1 1 301 301 HIS H H 1 8.397 0.003 . 1 . . . . 301 HIS H . 26838 1 864 . 1 1 301 301 HIS CA C 13 56.236 0.260 . 1 . . . . 301 HIS CA . 26838 1 865 . 1 1 301 301 HIS CB C 13 33.123 0.260 . 1 . . . . 301 HIS CB . 26838 1 866 . 1 1 301 301 HIS N N 15 122.545 0.130 . 1 . . . . 301 HIS N . 26838 1 867 . 1 1 303 303 ASP H H 1 8.226 0.003 . 1 . . . . 303 ASP H . 26838 1 868 . 1 1 303 303 ASP CA C 13 54.218 0.260 . 1 . . . . 303 ASP CA . 26838 1 869 . 1 1 303 303 ASP CB C 13 40.611 0.260 . 1 . . . . 303 ASP CB . 26838 1 870 . 1 1 303 303 ASP N N 15 119.749 0.130 . 1 . . . . 303 ASP N . 26838 1 871 . 1 1 304 304 LEU H H 1 7.910 0.003 . 1 . . . . 304 LEU H . 26838 1 872 . 1 1 304 304 LEU CA C 13 54.534 0.260 . 1 . . . . 304 LEU CA . 26838 1 873 . 1 1 304 304 LEU CB C 13 41.301 0.260 . 1 . . . . 304 LEU CB . 26838 1 874 . 1 1 304 304 LEU N N 15 122.419 0.130 . 1 . . . . 304 LEU N . 26838 1 875 . 1 1 305 305 GLU H H 1 8.151 0.003 . 1 . . . . 305 GLU H . 26838 1 876 . 1 1 305 305 GLU CA C 13 54.050 0.260 . 1 . . . . 305 GLU CA . 26838 1 877 . 1 1 305 305 GLU CB C 13 28.890 0.260 . 1 . . . . 305 GLU CB . 26838 1 878 . 1 1 305 305 GLU N N 15 122.881 0.130 . 1 . . . . 305 GLU N . 26838 1 stop_ save_