data_52293 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52293 _Entry.Title ; Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with asciminib ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-01-30 _Entry.Accession_date 2024-01-30 _Entry.Last_release_date 2024-01-30 _Entry.Original_release_date 2024-01-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Johannes Paladini . . . 0000-0001-7920-2219 52293 2 Annalena Maier . . . . 52293 3 Judith Habazettl . M. . 0000-0002-7976-768X 52293 4 Ines Hertel . . . . 52293 5 Rajesh Sonti . . . 0000-0001-7631-5605 52293 6 Stephan Grzesiek . . . 0000-0003-1998-4225 52293 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biozentrum University Basel' . 52293 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52293 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 188 52293 '1H chemical shifts' 188 52293 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 3 . . 2024-04-18 2024-01-30 update BMRB 'update entry citation' 52293 2 . . 2024-02-28 2024-01-30 update BMRB 'update related entries' 52293 1 . . 2024-02-19 2024-01-30 original author 'original release' 52293 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52273 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) apo' 52293 BMRB 52296 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-519) apo' 52293 BMRB 52297 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-519) in complex with imatinib' 52293 BMRB 52298 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-517) apo' 52293 BMRB 52300 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-517) in complex with imatinib' 52293 BMRB 52301 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-515) apo' 52293 BMRB 52302 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-515) in complex with imatinib' 52293 BMRB 52305 'Abl 1b isoform E528K SH3-SH2-KD (aa 83-534) apo' 52293 BMRB 52306 'Abl 1b isoform E528K SH3-SH2-KD (aa 83-534) in complex with imatinib' 52293 BMRB 52307 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with GNF-5' 52293 BMRB 52310 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with PD166326' 52293 BMRB 52339 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with imatinib' 52293 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52293 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38588001 _Citation.DOI 10.7554/eLife.92324.1 _Citation.Full_citation . _Citation.Title ; The molecular basis of Abelson kinase regulation by its aI-helix ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLife _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 92324 _Citation.Page_last 92324 _Citation.Year 2024 _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 Johannes Paladini . . . . 52293 1 2 Annalena Maier . . . . 52293 1 3 Judith Habazettl . M. . . 52293 1 4 Ines Hertel . . . . 52293 1 5 Rajesh Sonti . . . . 52293 1 6 Stephan Grzesiek . . . . 52293 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Abelson tyrosine kinase, cancer, chronic myelogenous leukemia, allosteric activation, aI-helix, asciminib, NMR' 52293 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52293 _Assembly.ID 1 _Assembly.Name SH3SH2KD(83-534)+Asciminib _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 51696.57 _Assembly.Enzyme_commission_number 2.7.10.2 _Assembly.Details 'ABL1 regulatory core SH3-SH2-Kinase domain (83-534) in complex with asciminib' _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 SH3SH2KD 1 $entity_1 . . yes native no no . . . 52293 1 2 asciminib 2 $entity_AY7 . . no native no no . 'allosteric inhibitor of ABL1' . 52293 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 1m52 . . X-ray 2.60 'Abl kinase domain in complex with PD173955' . 52293 1 yes PDB 2fo0 . . X-ray 2.27 'Abl N-CAP, with myristic acid and P16' . 52293 1 yes PDB 2hyy . . X-ray 2.40 'Abl kinase domain in complex with imatinib' . 52293 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 52293 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'asciminib allosterically inhibits the tyrosine kinase ABL1' 52293 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52293 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPNLFVALYDFVASGDNTLS ITKGEKLRVLGYNHNGEWCE AQTKNGQGWVPSNYITPVNS LEKHSWYHGPVSRNAAEYLL SSGINGSFLVRESESSPGQR SISLRYEGRVYHYRINTASD GKLYVSSESRFNTLAELVHH HSTVADGLITTLHYPAPKRN KPTVYGVSPNYDKWEMERTD ITMKHKLGGGQYGEVYEGVW KKYSLTVAVKTLKEDTMEVE EFLKEAAVMKEIKHPNLVQL LGVCTREPPFYIITEFMTYG NLLDYLRECNRQEVNAVVLL YMATQISSAMEYLEKKNFIH RDLAARNCLVGENHLVKVAD FGLSRLMTGDTYTAHAGAKF PIKWTAPESLAYNKFSIKSD VWAFGVLLWEIATYGMSPYP GIDLSQVYELLEKDYRMERP EGCPEKVYELMRACWQWNPS DRPSFAEIHQAFETMFQESS ISDEVEKELGKQGV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'first two amino acids (GP) from cleavage site' _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 454 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'ABL1 SH3-SH2-Kinase Domain (residues 83-534, isoform 1b)' _Entity.Mutation . _Entity.EC_number 2.7.10.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 51696.57 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt P00519 . ABL1_HUMAN . . . . . . . . . . . . . . 52293 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Apoptosis 52293 1 Autophagy 52293 1 'Cell adhesion' 52293 1 'DNA damage' 52293 1 'DNA repair' 52293 1 DNA-binding 52293 1 Endocytosis 52293 1 Kinase 52293 1 Transferase 52293 1 'Tyrosine-protein kinase' 52293 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 81 GLY . 52293 1 2 82 PRO . 52293 1 3 83 ASN . 52293 1 4 84 LEU . 52293 1 5 85 PHE . 52293 1 6 86 VAL . 52293 1 7 87 ALA . 52293 1 8 88 LEU . 52293 1 9 89 TYR . 52293 1 10 90 ASP . 52293 1 11 91 PHE . 52293 1 12 92 VAL . 52293 1 13 93 ALA . 52293 1 14 94 SER . 52293 1 15 95 GLY . 52293 1 16 96 ASP . 52293 1 17 97 ASN . 52293 1 18 98 THR . 52293 1 19 99 LEU . 52293 1 20 100 SER . 52293 1 21 101 ILE . 52293 1 22 102 THR . 52293 1 23 103 LYS . 52293 1 24 104 GLY . 52293 1 25 105 GLU . 52293 1 26 106 LYS . 52293 1 27 107 LEU . 52293 1 28 108 ARG . 52293 1 29 109 VAL . 52293 1 30 110 LEU . 52293 1 31 111 GLY . 52293 1 32 112 TYR . 52293 1 33 113 ASN . 52293 1 34 114 HIS . 52293 1 35 115 ASN . 52293 1 36 116 GLY . 52293 1 37 117 GLU . 52293 1 38 118 TRP . 52293 1 39 119 CYS . 52293 1 40 120 GLU . 52293 1 41 121 ALA . 52293 1 42 122 GLN . 52293 1 43 123 THR . 52293 1 44 124 LYS . 52293 1 45 125 ASN . 52293 1 46 126 GLY . 52293 1 47 127 GLN . 52293 1 48 128 GLY . 52293 1 49 129 TRP . 52293 1 50 130 VAL . 52293 1 51 131 PRO . 52293 1 52 132 SER . 52293 1 53 133 ASN . 52293 1 54 134 TYR . 52293 1 55 135 ILE . 52293 1 56 136 THR . 52293 1 57 137 PRO . 52293 1 58 138 VAL . 52293 1 59 139 ASN . 52293 1 60 140 SER . 52293 1 61 141 LEU . 52293 1 62 142 GLU . 52293 1 63 143 LYS . 52293 1 64 144 HIS . 52293 1 65 145 SER . 52293 1 66 146 TRP . 52293 1 67 147 TYR . 52293 1 68 148 HIS . 52293 1 69 149 GLY . 52293 1 70 150 PRO . 52293 1 71 151 VAL . 52293 1 72 152 SER . 52293 1 73 153 ARG . 52293 1 74 154 ASN . 52293 1 75 155 ALA . 52293 1 76 156 ALA . 52293 1 77 157 GLU . 52293 1 78 158 TYR . 52293 1 79 159 LEU . 52293 1 80 160 LEU . 52293 1 81 161 SER . 52293 1 82 162 SER . 52293 1 83 163 GLY . 52293 1 84 164 ILE . 52293 1 85 165 ASN . 52293 1 86 166 GLY . 52293 1 87 167 SER . 52293 1 88 168 PHE . 52293 1 89 169 LEU . 52293 1 90 170 VAL . 52293 1 91 171 ARG . 52293 1 92 172 GLU . 52293 1 93 173 SER . 52293 1 94 174 GLU . 52293 1 95 175 SER . 52293 1 96 176 SER . 52293 1 97 177 PRO . 52293 1 98 178 GLY . 52293 1 99 179 GLN . 52293 1 100 180 ARG . 52293 1 101 181 SER . 52293 1 102 182 ILE . 52293 1 103 183 SER . 52293 1 104 184 LEU . 52293 1 105 185 ARG . 52293 1 106 186 TYR . 52293 1 107 187 GLU . 52293 1 108 188 GLY . 52293 1 109 189 ARG . 52293 1 110 190 VAL . 52293 1 111 191 TYR . 52293 1 112 192 HIS . 52293 1 113 193 TYR . 52293 1 114 194 ARG . 52293 1 115 195 ILE . 52293 1 116 196 ASN . 52293 1 117 197 THR . 52293 1 118 198 ALA . 52293 1 119 199 SER . 52293 1 120 200 ASP . 52293 1 121 201 GLY . 52293 1 122 202 LYS . 52293 1 123 203 LEU . 52293 1 124 204 TYR . 52293 1 125 205 VAL . 52293 1 126 206 SER . 52293 1 127 207 SER . 52293 1 128 208 GLU . 52293 1 129 209 SER . 52293 1 130 210 ARG . 52293 1 131 211 PHE . 52293 1 132 212 ASN . 52293 1 133 213 THR . 52293 1 134 214 LEU . 52293 1 135 215 ALA . 52293 1 136 216 GLU . 52293 1 137 217 LEU . 52293 1 138 218 VAL . 52293 1 139 219 HIS . 52293 1 140 220 HIS . 52293 1 141 221 HIS . 52293 1 142 222 SER . 52293 1 143 223 THR . 52293 1 144 224 VAL . 52293 1 145 225 ALA . 52293 1 146 226 ASP . 52293 1 147 227 GLY . 52293 1 148 228 LEU . 52293 1 149 229 ILE . 52293 1 150 230 THR . 52293 1 151 231 THR . 52293 1 152 232 LEU . 52293 1 153 233 HIS . 52293 1 154 234 TYR . 52293 1 155 235 PRO . 52293 1 156 236 ALA . 52293 1 157 237 PRO . 52293 1 158 238 LYS . 52293 1 159 239 ARG . 52293 1 160 240 ASN . 52293 1 161 241 LYS . 52293 1 162 242 PRO . 52293 1 163 243 THR . 52293 1 164 244 VAL . 52293 1 165 245 TYR . 52293 1 166 246 GLY . 52293 1 167 247 VAL . 52293 1 168 248 SER . 52293 1 169 249 PRO . 52293 1 170 250 ASN . 52293 1 171 251 TYR . 52293 1 172 252 ASP . 52293 1 173 253 LYS . 52293 1 174 254 TRP . 52293 1 175 255 GLU . 52293 1 176 256 MET . 52293 1 177 257 GLU . 52293 1 178 258 ARG . 52293 1 179 259 THR . 52293 1 180 260 ASP . 52293 1 181 261 ILE . 52293 1 182 262 THR . 52293 1 183 263 MET . 52293 1 184 264 LYS . 52293 1 185 265 HIS . 52293 1 186 266 LYS . 52293 1 187 267 LEU . 52293 1 188 268 GLY . 52293 1 189 269 GLY . 52293 1 190 270 GLY . 52293 1 191 271 GLN . 52293 1 192 272 TYR . 52293 1 193 273 GLY . 52293 1 194 274 GLU . 52293 1 195 275 VAL . 52293 1 196 276 TYR . 52293 1 197 277 GLU . 52293 1 198 278 GLY . 52293 1 199 279 VAL . 52293 1 200 280 TRP . 52293 1 201 281 LYS . 52293 1 202 282 LYS . 52293 1 203 283 TYR . 52293 1 204 284 SER . 52293 1 205 285 LEU . 52293 1 206 286 THR . 52293 1 207 287 VAL . 52293 1 208 288 ALA . 52293 1 209 289 VAL . 52293 1 210 290 LYS . 52293 1 211 291 THR . 52293 1 212 292 LEU . 52293 1 213 293 LYS . 52293 1 214 294 GLU . 52293 1 215 295 ASP . 52293 1 216 296 THR . 52293 1 217 297 MET . 52293 1 218 298 GLU . 52293 1 219 299 VAL . 52293 1 220 300 GLU . 52293 1 221 301 GLU . 52293 1 222 302 PHE . 52293 1 223 303 LEU . 52293 1 224 304 LYS . 52293 1 225 305 GLU . 52293 1 226 306 ALA . 52293 1 227 307 ALA . 52293 1 228 308 VAL . 52293 1 229 309 MET . 52293 1 230 310 LYS . 52293 1 231 311 GLU . 52293 1 232 312 ILE . 52293 1 233 313 LYS . 52293 1 234 314 HIS . 52293 1 235 315 PRO . 52293 1 236 316 ASN . 52293 1 237 317 LEU . 52293 1 238 318 VAL . 52293 1 239 319 GLN . 52293 1 240 320 LEU . 52293 1 241 321 LEU . 52293 1 242 322 GLY . 52293 1 243 323 VAL . 52293 1 244 324 CYS . 52293 1 245 325 THR . 52293 1 246 326 ARG . 52293 1 247 327 GLU . 52293 1 248 328 PRO . 52293 1 249 329 PRO . 52293 1 250 330 PHE . 52293 1 251 331 TYR . 52293 1 252 332 ILE . 52293 1 253 333 ILE . 52293 1 254 334 THR . 52293 1 255 335 GLU . 52293 1 256 336 PHE . 52293 1 257 337 MET . 52293 1 258 338 THR . 52293 1 259 339 TYR . 52293 1 260 340 GLY . 52293 1 261 341 ASN . 52293 1 262 342 LEU . 52293 1 263 343 LEU . 52293 1 264 344 ASP . 52293 1 265 345 TYR . 52293 1 266 346 LEU . 52293 1 267 347 ARG . 52293 1 268 348 GLU . 52293 1 269 349 CYS . 52293 1 270 350 ASN . 52293 1 271 351 ARG . 52293 1 272 352 GLN . 52293 1 273 353 GLU . 52293 1 274 354 VAL . 52293 1 275 355 ASN . 52293 1 276 356 ALA . 52293 1 277 357 VAL . 52293 1 278 358 VAL . 52293 1 279 359 LEU . 52293 1 280 360 LEU . 52293 1 281 361 TYR . 52293 1 282 362 MET . 52293 1 283 363 ALA . 52293 1 284 364 THR . 52293 1 285 365 GLN . 52293 1 286 366 ILE . 52293 1 287 367 SER . 52293 1 288 368 SER . 52293 1 289 369 ALA . 52293 1 290 370 MET . 52293 1 291 371 GLU . 52293 1 292 372 TYR . 52293 1 293 373 LEU . 52293 1 294 374 GLU . 52293 1 295 375 LYS . 52293 1 296 376 LYS . 52293 1 297 377 ASN . 52293 1 298 378 PHE . 52293 1 299 379 ILE . 52293 1 300 380 HIS . 52293 1 301 381 ARG . 52293 1 302 382 ASP . 52293 1 303 383 LEU . 52293 1 304 384 ALA . 52293 1 305 385 ALA . 52293 1 306 386 ARG . 52293 1 307 387 ASN . 52293 1 308 388 CYS . 52293 1 309 389 LEU . 52293 1 310 390 VAL . 52293 1 311 391 GLY . 52293 1 312 392 GLU . 52293 1 313 393 ASN . 52293 1 314 394 HIS . 52293 1 315 395 LEU . 52293 1 316 396 VAL . 52293 1 317 397 LYS . 52293 1 318 398 VAL . 52293 1 319 399 ALA . 52293 1 320 400 ASP . 52293 1 321 401 PHE . 52293 1 322 402 GLY . 52293 1 323 403 LEU . 52293 1 324 404 SER . 52293 1 325 405 ARG . 52293 1 326 406 LEU . 52293 1 327 407 MET . 52293 1 328 408 THR . 52293 1 329 409 GLY . 52293 1 330 410 ASP . 52293 1 331 411 THR . 52293 1 332 412 TYR . 52293 1 333 413 THR . 52293 1 334 414 ALA . 52293 1 335 415 HIS . 52293 1 336 416 ALA . 52293 1 337 417 GLY . 52293 1 338 418 ALA . 52293 1 339 419 LYS . 52293 1 340 420 PHE . 52293 1 341 421 PRO . 52293 1 342 422 ILE . 52293 1 343 423 LYS . 52293 1 344 424 TRP . 52293 1 345 425 THR . 52293 1 346 426 ALA . 52293 1 347 427 PRO . 52293 1 348 428 GLU . 52293 1 349 429 SER . 52293 1 350 430 LEU . 52293 1 351 431 ALA . 52293 1 352 432 TYR . 52293 1 353 433 ASN . 52293 1 354 434 LYS . 52293 1 355 435 PHE . 52293 1 356 436 SER . 52293 1 357 437 ILE . 52293 1 358 438 LYS . 52293 1 359 439 SER . 52293 1 360 440 ASP . 52293 1 361 441 VAL . 52293 1 362 442 TRP . 52293 1 363 443 ALA . 52293 1 364 444 PHE . 52293 1 365 445 GLY . 52293 1 366 446 VAL . 52293 1 367 447 LEU . 52293 1 368 448 LEU . 52293 1 369 449 TRP . 52293 1 370 450 GLU . 52293 1 371 451 ILE . 52293 1 372 452 ALA . 52293 1 373 453 THR . 52293 1 374 454 TYR . 52293 1 375 455 GLY . 52293 1 376 456 MET . 52293 1 377 457 SER . 52293 1 378 458 PRO . 52293 1 379 459 TYR . 52293 1 380 460 PRO . 52293 1 381 461 GLY . 52293 1 382 462 ILE . 52293 1 383 463 ASP . 52293 1 384 464 LEU . 52293 1 385 465 SER . 52293 1 386 466 GLN . 52293 1 387 467 VAL . 52293 1 388 468 TYR . 52293 1 389 469 GLU . 52293 1 390 470 LEU . 52293 1 391 471 LEU . 52293 1 392 472 GLU . 52293 1 393 473 LYS . 52293 1 394 474 ASP . 52293 1 395 475 TYR . 52293 1 396 476 ARG . 52293 1 397 477 MET . 52293 1 398 478 GLU . 52293 1 399 479 ARG . 52293 1 400 480 PRO . 52293 1 401 481 GLU . 52293 1 402 482 GLY . 52293 1 403 483 CYS . 52293 1 404 484 PRO . 52293 1 405 485 GLU . 52293 1 406 486 LYS . 52293 1 407 487 VAL . 52293 1 408 488 TYR . 52293 1 409 489 GLU . 52293 1 410 490 LEU . 52293 1 411 491 MET . 52293 1 412 492 ARG . 52293 1 413 493 ALA . 52293 1 414 494 CYS . 52293 1 415 495 TRP . 52293 1 416 496 GLN . 52293 1 417 497 TRP . 52293 1 418 498 ASN . 52293 1 419 499 PRO . 52293 1 420 500 SER . 52293 1 421 501 ASP . 52293 1 422 502 ARG . 52293 1 423 503 PRO . 52293 1 424 504 SER . 52293 1 425 505 PHE . 52293 1 426 506 ALA . 52293 1 427 507 GLU . 52293 1 428 508 ILE . 52293 1 429 509 HIS . 52293 1 430 510 GLN . 52293 1 431 511 ALA . 52293 1 432 512 PHE . 52293 1 433 513 GLU . 52293 1 434 514 THR . 52293 1 435 515 MET . 52293 1 436 516 PHE . 52293 1 437 517 GLN . 52293 1 438 518 GLU . 52293 1 439 519 SER . 52293 1 440 520 SER . 52293 1 441 521 ILE . 52293 1 442 522 SER . 52293 1 443 523 ASP . 52293 1 444 524 GLU . 52293 1 445 525 VAL . 52293 1 446 526 GLU . 52293 1 447 527 LYS . 52293 1 448 528 GLU . 52293 1 449 529 LEU . 52293 1 450 530 GLY . 52293 1 451 531 LYS . 52293 1 452 532 GLN . 52293 1 453 533 GLY . 52293 1 454 534 VAL . 52293 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 52293 1 . PRO 2 2 52293 1 . ASN 3 3 52293 1 . LEU 4 4 52293 1 . PHE 5 5 52293 1 . VAL 6 6 52293 1 . ALA 7 7 52293 1 . LEU 8 8 52293 1 . TYR 9 9 52293 1 . ASP 10 10 52293 1 . PHE 11 11 52293 1 . VAL 12 12 52293 1 . ALA 13 13 52293 1 . SER 14 14 52293 1 . GLY 15 15 52293 1 . ASP 16 16 52293 1 . ASN 17 17 52293 1 . THR 18 18 52293 1 . LEU 19 19 52293 1 . SER 20 20 52293 1 . ILE 21 21 52293 1 . THR 22 22 52293 1 . LYS 23 23 52293 1 . GLY 24 24 52293 1 . GLU 25 25 52293 1 . LYS 26 26 52293 1 . LEU 27 27 52293 1 . ARG 28 28 52293 1 . VAL 29 29 52293 1 . LEU 30 30 52293 1 . GLY 31 31 52293 1 . TYR 32 32 52293 1 . ASN 33 33 52293 1 . HIS 34 34 52293 1 . ASN 35 35 52293 1 . GLY 36 36 52293 1 . GLU 37 37 52293 1 . TRP 38 38 52293 1 . CYS 39 39 52293 1 . GLU 40 40 52293 1 . ALA 41 41 52293 1 . GLN 42 42 52293 1 . THR 43 43 52293 1 . LYS 44 44 52293 1 . ASN 45 45 52293 1 . GLY 46 46 52293 1 . GLN 47 47 52293 1 . GLY 48 48 52293 1 . TRP 49 49 52293 1 . VAL 50 50 52293 1 . PRO 51 51 52293 1 . SER 52 52 52293 1 . ASN 53 53 52293 1 . TYR 54 54 52293 1 . ILE 55 55 52293 1 . THR 56 56 52293 1 . PRO 57 57 52293 1 . VAL 58 58 52293 1 . ASN 59 59 52293 1 . SER 60 60 52293 1 . LEU 61 61 52293 1 . GLU 62 62 52293 1 . LYS 63 63 52293 1 . HIS 64 64 52293 1 . SER 65 65 52293 1 . TRP 66 66 52293 1 . TYR 67 67 52293 1 . HIS 68 68 52293 1 . GLY 69 69 52293 1 . PRO 70 70 52293 1 . VAL 71 71 52293 1 . SER 72 72 52293 1 . ARG 73 73 52293 1 . ASN 74 74 52293 1 . ALA 75 75 52293 1 . ALA 76 76 52293 1 . GLU 77 77 52293 1 . TYR 78 78 52293 1 . LEU 79 79 52293 1 . LEU 80 80 52293 1 . SER 81 81 52293 1 . SER 82 82 52293 1 . GLY 83 83 52293 1 . ILE 84 84 52293 1 . ASN 85 85 52293 1 . GLY 86 86 52293 1 . SER 87 87 52293 1 . PHE 88 88 52293 1 . LEU 89 89 52293 1 . VAL 90 90 52293 1 . ARG 91 91 52293 1 . GLU 92 92 52293 1 . SER 93 93 52293 1 . GLU 94 94 52293 1 . SER 95 95 52293 1 . SER 96 96 52293 1 . PRO 97 97 52293 1 . GLY 98 98 52293 1 . GLN 99 99 52293 1 . ARG 100 100 52293 1 . SER 101 101 52293 1 . ILE 102 102 52293 1 . SER 103 103 52293 1 . LEU 104 104 52293 1 . ARG 105 105 52293 1 . TYR 106 106 52293 1 . GLU 107 107 52293 1 . GLY 108 108 52293 1 . ARG 109 109 52293 1 . VAL 110 110 52293 1 . TYR 111 111 52293 1 . HIS 112 112 52293 1 . TYR 113 113 52293 1 . ARG 114 114 52293 1 . ILE 115 115 52293 1 . ASN 116 116 52293 1 . THR 117 117 52293 1 . ALA 118 118 52293 1 . SER 119 119 52293 1 . ASP 120 120 52293 1 . GLY 121 121 52293 1 . LYS 122 122 52293 1 . LEU 123 123 52293 1 . TYR 124 124 52293 1 . VAL 125 125 52293 1 . SER 126 126 52293 1 . SER 127 127 52293 1 . GLU 128 128 52293 1 . SER 129 129 52293 1 . ARG 130 130 52293 1 . PHE 131 131 52293 1 . ASN 132 132 52293 1 . THR 133 133 52293 1 . LEU 134 134 52293 1 . ALA 135 135 52293 1 . GLU 136 136 52293 1 . LEU 137 137 52293 1 . VAL 138 138 52293 1 . HIS 139 139 52293 1 . HIS 140 140 52293 1 . HIS 141 141 52293 1 . SER 142 142 52293 1 . THR 143 143 52293 1 . VAL 144 144 52293 1 . ALA 145 145 52293 1 . ASP 146 146 52293 1 . GLY 147 147 52293 1 . LEU 148 148 52293 1 . ILE 149 149 52293 1 . THR 150 150 52293 1 . THR 151 151 52293 1 . LEU 152 152 52293 1 . HIS 153 153 52293 1 . TYR 154 154 52293 1 . PRO 155 155 52293 1 . ALA 156 156 52293 1 . PRO 157 157 52293 1 . LYS 158 158 52293 1 . ARG 159 159 52293 1 . ASN 160 160 52293 1 . LYS 161 161 52293 1 . PRO 162 162 52293 1 . THR 163 163 52293 1 . VAL 164 164 52293 1 . TYR 165 165 52293 1 . GLY 166 166 52293 1 . VAL 167 167 52293 1 . SER 168 168 52293 1 . PRO 169 169 52293 1 . ASN 170 170 52293 1 . TYR 171 171 52293 1 . ASP 172 172 52293 1 . LYS 173 173 52293 1 . TRP 174 174 52293 1 . GLU 175 175 52293 1 . MET 176 176 52293 1 . GLU 177 177 52293 1 . ARG 178 178 52293 1 . THR 179 179 52293 1 . ASP 180 180 52293 1 . ILE 181 181 52293 1 . THR 182 182 52293 1 . MET 183 183 52293 1 . LYS 184 184 52293 1 . HIS 185 185 52293 1 . LYS 186 186 52293 1 . LEU 187 187 52293 1 . GLY 188 188 52293 1 . GLY 189 189 52293 1 . GLY 190 190 52293 1 . GLN 191 191 52293 1 . TYR 192 192 52293 1 . GLY 193 193 52293 1 . GLU 194 194 52293 1 . VAL 195 195 52293 1 . TYR 196 196 52293 1 . GLU 197 197 52293 1 . GLY 198 198 52293 1 . VAL 199 199 52293 1 . TRP 200 200 52293 1 . LYS 201 201 52293 1 . LYS 202 202 52293 1 . TYR 203 203 52293 1 . SER 204 204 52293 1 . LEU 205 205 52293 1 . THR 206 206 52293 1 . VAL 207 207 52293 1 . ALA 208 208 52293 1 . VAL 209 209 52293 1 . LYS 210 210 52293 1 . THR 211 211 52293 1 . LEU 212 212 52293 1 . LYS 213 213 52293 1 . GLU 214 214 52293 1 . ASP 215 215 52293 1 . THR 216 216 52293 1 . MET 217 217 52293 1 . GLU 218 218 52293 1 . VAL 219 219 52293 1 . GLU 220 220 52293 1 . GLU 221 221 52293 1 . PHE 222 222 52293 1 . LEU 223 223 52293 1 . LYS 224 224 52293 1 . GLU 225 225 52293 1 . ALA 226 226 52293 1 . ALA 227 227 52293 1 . VAL 228 228 52293 1 . MET 229 229 52293 1 . LYS 230 230 52293 1 . GLU 231 231 52293 1 . ILE 232 232 52293 1 . LYS 233 233 52293 1 . HIS 234 234 52293 1 . PRO 235 235 52293 1 . ASN 236 236 52293 1 . LEU 237 237 52293 1 . VAL 238 238 52293 1 . GLN 239 239 52293 1 . LEU 240 240 52293 1 . LEU 241 241 52293 1 . GLY 242 242 52293 1 . VAL 243 243 52293 1 . CYS 244 244 52293 1 . THR 245 245 52293 1 . ARG 246 246 52293 1 . GLU 247 247 52293 1 . PRO 248 248 52293 1 . PRO 249 249 52293 1 . PHE 250 250 52293 1 . TYR 251 251 52293 1 . ILE 252 252 52293 1 . ILE 253 253 52293 1 . THR 254 254 52293 1 . GLU 255 255 52293 1 . PHE 256 256 52293 1 . MET 257 257 52293 1 . THR 258 258 52293 1 . TYR 259 259 52293 1 . GLY 260 260 52293 1 . ASN 261 261 52293 1 . LEU 262 262 52293 1 . LEU 263 263 52293 1 . ASP 264 264 52293 1 . TYR 265 265 52293 1 . LEU 266 266 52293 1 . ARG 267 267 52293 1 . GLU 268 268 52293 1 . CYS 269 269 52293 1 . ASN 270 270 52293 1 . ARG 271 271 52293 1 . GLN 272 272 52293 1 . GLU 273 273 52293 1 . VAL 274 274 52293 1 . ASN 275 275 52293 1 . ALA 276 276 52293 1 . VAL 277 277 52293 1 . VAL 278 278 52293 1 . LEU 279 279 52293 1 . LEU 280 280 52293 1 . TYR 281 281 52293 1 . MET 282 282 52293 1 . ALA 283 283 52293 1 . THR 284 284 52293 1 . GLN 285 285 52293 1 . ILE 286 286 52293 1 . SER 287 287 52293 1 . SER 288 288 52293 1 . ALA 289 289 52293 1 . MET 290 290 52293 1 . GLU 291 291 52293 1 . TYR 292 292 52293 1 . LEU 293 293 52293 1 . GLU 294 294 52293 1 . LYS 295 295 52293 1 . LYS 296 296 52293 1 . ASN 297 297 52293 1 . PHE 298 298 52293 1 . ILE 299 299 52293 1 . HIS 300 300 52293 1 . ARG 301 301 52293 1 . ASP 302 302 52293 1 . LEU 303 303 52293 1 . ALA 304 304 52293 1 . ALA 305 305 52293 1 . ARG 306 306 52293 1 . ASN 307 307 52293 1 . CYS 308 308 52293 1 . LEU 309 309 52293 1 . VAL 310 310 52293 1 . GLY 311 311 52293 1 . GLU 312 312 52293 1 . ASN 313 313 52293 1 . HIS 314 314 52293 1 . LEU 315 315 52293 1 . VAL 316 316 52293 1 . LYS 317 317 52293 1 . VAL 318 318 52293 1 . ALA 319 319 52293 1 . ASP 320 320 52293 1 . PHE 321 321 52293 1 . GLY 322 322 52293 1 . LEU 323 323 52293 1 . SER 324 324 52293 1 . ARG 325 325 52293 1 . LEU 326 326 52293 1 . MET 327 327 52293 1 . THR 328 328 52293 1 . GLY 329 329 52293 1 . ASP 330 330 52293 1 . THR 331 331 52293 1 . TYR 332 332 52293 1 . THR 333 333 52293 1 . ALA 334 334 52293 1 . HIS 335 335 52293 1 . ALA 336 336 52293 1 . GLY 337 337 52293 1 . ALA 338 338 52293 1 . LYS 339 339 52293 1 . PHE 340 340 52293 1 . PRO 341 341 52293 1 . ILE 342 342 52293 1 . LYS 343 343 52293 1 . TRP 344 344 52293 1 . THR 345 345 52293 1 . ALA 346 346 52293 1 . PRO 347 347 52293 1 . GLU 348 348 52293 1 . SER 349 349 52293 1 . LEU 350 350 52293 1 . ALA 351 351 52293 1 . TYR 352 352 52293 1 . ASN 353 353 52293 1 . LYS 354 354 52293 1 . PHE 355 355 52293 1 . SER 356 356 52293 1 . ILE 357 357 52293 1 . LYS 358 358 52293 1 . SER 359 359 52293 1 . ASP 360 360 52293 1 . VAL 361 361 52293 1 . TRP 362 362 52293 1 . ALA 363 363 52293 1 . PHE 364 364 52293 1 . GLY 365 365 52293 1 . VAL 366 366 52293 1 . LEU 367 367 52293 1 . LEU 368 368 52293 1 . TRP 369 369 52293 1 . GLU 370 370 52293 1 . ILE 371 371 52293 1 . ALA 372 372 52293 1 . THR 373 373 52293 1 . TYR 374 374 52293 1 . GLY 375 375 52293 1 . MET 376 376 52293 1 . SER 377 377 52293 1 . PRO 378 378 52293 1 . TYR 379 379 52293 1 . PRO 380 380 52293 1 . GLY 381 381 52293 1 . ILE 382 382 52293 1 . ASP 383 383 52293 1 . LEU 384 384 52293 1 . SER 385 385 52293 1 . GLN 386 386 52293 1 . VAL 387 387 52293 1 . TYR 388 388 52293 1 . GLU 389 389 52293 1 . LEU 390 390 52293 1 . LEU 391 391 52293 1 . GLU 392 392 52293 1 . LYS 393 393 52293 1 . ASP 394 394 52293 1 . TYR 395 395 52293 1 . ARG 396 396 52293 1 . MET 397 397 52293 1 . GLU 398 398 52293 1 . ARG 399 399 52293 1 . PRO 400 400 52293 1 . GLU 401 401 52293 1 . GLY 402 402 52293 1 . CYS 403 403 52293 1 . PRO 404 404 52293 1 . GLU 405 405 52293 1 . LYS 406 406 52293 1 . VAL 407 407 52293 1 . TYR 408 408 52293 1 . GLU 409 409 52293 1 . LEU 410 410 52293 1 . MET 411 411 52293 1 . ARG 412 412 52293 1 . ALA 413 413 52293 1 . CYS 414 414 52293 1 . TRP 415 415 52293 1 . GLN 416 416 52293 1 . TRP 417 417 52293 1 . ASN 418 418 52293 1 . PRO 419 419 52293 1 . SER 420 420 52293 1 . ASP 421 421 52293 1 . ARG 422 422 52293 1 . PRO 423 423 52293 1 . SER 424 424 52293 1 . PHE 425 425 52293 1 . ALA 426 426 52293 1 . GLU 427 427 52293 1 . ILE 428 428 52293 1 . HIS 429 429 52293 1 . GLN 430 430 52293 1 . ALA 431 431 52293 1 . PHE 432 432 52293 1 . GLU 433 433 52293 1 . THR 434 434 52293 1 . MET 435 435 52293 1 . PHE 436 436 52293 1 . GLN 437 437 52293 1 . GLU 438 438 52293 1 . SER 439 439 52293 1 . SER 440 440 52293 1 . ILE 441 441 52293 1 . SER 442 442 52293 1 . ASP 443 443 52293 1 . GLU 444 444 52293 1 . VAL 445 445 52293 1 . GLU 446 446 52293 1 . LYS 447 447 52293 1 . GLU 448 448 52293 1 . LEU 449 449 52293 1 . GLY 450 450 52293 1 . LYS 451 451 52293 1 . GLN 452 452 52293 1 . GLY 453 453 52293 1 . VAL 454 454 52293 1 stop_ save_ save_entity_AY7 _Entity.Sf_category entity _Entity.Sf_framecode entity_AY7 _Entity.Entry_ID 52293 _Entity.ID 2 _Entity.BMRB_code AY7 _Entity.Name entity_AY7 _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 AY7 _Entity.Nonpolymer_comp_label $chem_comp_AY7 _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 449.838 _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 asciminib BMRB 52293 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID asciminib BMRB 52293 2 AY7 'Three letter code' 52293 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 AY7 $chem_comp_AY7 52293 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52293 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . 'isoform 1B' . . . . . . . . . ABL1 . 52293 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52293 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pXI646 . . 'co-expression with phosphatase PTP1 plus a separate plasmid that expresses lamda phosphatase (LPP)' 52293 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AY7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AY7 _Chem_comp.Entry_ID 52293 _Chem_comp.ID AY7 _Chem_comp.Provenance PDB _Chem_comp.Name asciminib _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AY7 _Chem_comp.PDB_code AY7 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AY7 _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Formula 'C20 H18 Cl F2 N5 O3' _Chem_comp.Formula_weight 449.838 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5MO4 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 ; InChI InChI 1.03 52293 AY7 O[C@@H]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4 SMILES_CANONICAL CACTVS 3.385 52293 AY7 O[CH]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4 SMILES CACTVS 3.385 52293 AY7 VOVZXURTCKPRDQ-CQSZACIVSA-N InChIKey InChI 1.03 52293 AY7 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4ccn[nH]4)OC(F)(F)Cl SMILES 'OpenEye OEToolkits' 2.0.6 52293 AY7 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4ccn[nH]4)OC(F)(F)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 52293 AY7 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 ; ~{N}-[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-(1~{H}-pyrazol-5-yl)pyridine-3-carboxamide ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 52293 AY7 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 C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . -47.085 . 18.448 . 10.490 . 3.962 -0.406 -0.172 1 . 52293 AY7 C3 C3 C3 C2 . C . . N 0 . . . 1 N N . . . . -48.863 . 16.779 . 10.850 . 5.496 -2.035 -0.919 2 . 52293 AY7 C11 C11 C11 C3 . C . . N 0 . . . 1 Y N . . . . -47.052 . 19.533 . 9.577 . 3.592 0.945 -0.057 3 . 52293 AY7 C12 C12 C12 C4 . C . . N 0 . . . 1 Y N . . . . -48.276 . 20.287 . 9.125 . 4.624 2.003 0.007 4 . 52293 AY7 C13 C13 C13 C5 . C . . N 0 . . . 1 N N . . . . -43.364 . 19.712 . 8.765 . -0.142 0.526 -0.033 5 . 52293 AY7 C16 C16 C16 C6 . C . . N 0 . . . 1 Y N . . . . -42.239 . 21.741 . 7.780 . -2.406 -0.198 -0.160 6 . 52293 AY7 C17 C17 C17 C7 . C . . N 0 . . . 1 Y N . . . . -41.285 . 21.066 . 6.978 . -2.843 1.004 -0.702 7 . 52293 AY7 C18 C18 C18 C8 . C . . N 0 . . . 1 Y N . . . . -40.355 . 21.795 . 6.230 . -4.194 1.282 -0.764 8 . 52293 AY7 C19 C19 C19 C9 . C . . N 0 . . . 1 Y N . . . . -40.407 . 23.209 . 6.206 . -5.115 0.362 -0.285 9 . 52293 AY7 C20 C20 C20 C10 . C . . N 0 . . . 1 Y N . . . . -41.390 . 23.893 . 6.955 . -4.679 -0.839 0.257 10 . 52293 AY7 C21 C21 C21 C11 . C . . N 0 . . . 1 Y N . . . . -42.311 . 23.149 . 7.710 . -3.329 -1.121 0.314 11 . 52293 AY7 C26 C26 C26 C12 . C . . N 0 . . . 1 Y N . . . . -50.249 . 20.838 . 8.260 . 5.791 3.811 0.601 12 . 52293 AY7 C27 C27 C27 C13 . C . . N 0 . . . 1 Y N . . . . -49.288 . 19.736 . 8.438 . 4.648 3.059 0.874 13 . 52293 AY7 C28 C28 C28 C14 . C . . N 0 . . . 1 N N . . . . -39.657 . 24.022 . 3.979 . -7.337 -0.356 0.165 14 . 52293 AY7 N2 N2 N2 N1 . N . . N 0 . . . 1 N N . . . . -48.217 . 18.043 . 11.122 . 5.301 -0.747 -0.220 15 . 52293 AY7 C4 C4 C4 C15 . C . . R 0 . . . 1 N N . . . . -49.185 . 16.375 . 12.308 . 6.702 -2.694 -0.205 16 . 52293 AY7 C5 C5 C5 C16 . C . . N 0 . . . 1 N N . . . . -49.565 . 17.710 . 13.005 . 6.459 -2.277 1.270 17 . 52293 AY7 C6 C6 C6 C17 . C . . N 0 . . . 1 N N . . . . -48.870 . 18.820 . 12.175 . 5.867 -0.858 1.137 18 . 52293 AY7 N7 N7 N7 N2 . N . . N 0 . . . 1 Y N . . . . -45.924 . 17.816 . 10.837 . 3.042 -1.357 -0.230 19 . 52293 AY7 C8 C8 C8 C18 . C . . N 0 . . . 1 Y N . . . . -44.724 . 18.155 . 10.310 . 1.755 -1.084 -0.188 20 . 52293 AY7 C9 C9 C9 C19 . C . . N 0 . . . 1 Y N . . . . -44.639 . 19.224 . 9.398 . 1.303 0.233 -0.079 21 . 52293 AY7 C10 C10 C10 C20 . C . . N 0 . . . 1 Y N . . . . -45.819 . 19.903 . 9.040 . 2.240 1.272 -0.004 22 . 52293 AY7 N14 N14 N14 N3 . N . . N 0 . . . 1 N N . . . . -43.270 . 21.044 . 8.473 . -1.036 -0.481 -0.096 23 . 52293 AY7 O15 O15 O15 O1 . O . . N 0 . . . 1 N N . . . . -42.476 . 18.880 . 8.607 . -0.527 1.676 0.062 24 . 52293 AY7 O22 O22 O22 O2 . O . . N 0 . . . 1 N N . . . . -39.480 . 23.885 . 5.401 . -6.445 0.637 -0.346 25 . 52293 AY7 O23 O23 O23 O3 . O . . N 0 . . . 1 N N . . . . -50.233 . 15.388 . 12.327 . 6.666 -4.116 -0.347 26 . 52293 AY7 N24 N24 N24 N4 . N . . N 0 . . . 1 Y N . . . . -48.541 . 21.544 . 9.382 . 5.729 2.103 -0.784 27 . 52293 AY7 N25 N25 N25 N5 . N . . N 0 . . . 1 Y N . . . . -49.723 . 21.864 . 8.810 . 6.434 3.247 -0.390 28 . 52293 AY7 F29 F29 F29 F1 . F . . N 0 . . . 1 N N . . . . -38.568 . 24.718 . 3.547 . -7.166 -1.548 -0.548 29 . 52293 AY7 F30 F30 F30 F2 . F . . N 0 . . . 1 N N . . . . -39.676 . 22.817 . 3.372 . -7.061 -0.578 1.518 30 . 52293 AY7 CL CL CL CL1 . CL . . N 0 . . . 0 N N . . . . -41.222 . 24.807 . 3.527 . -9.038 0.214 -0.015 31 . 52293 AY7 H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -49.772 . 16.899 . 10.242 . 4.608 -2.659 -0.818 32 . 52293 AY7 H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -48.186 . 16.063 . 10.360 . 5.724 -1.866 -1.971 33 . 52293 AY7 H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -41.276 . 19.987 . 6.944 . -2.126 1.721 -1.074 34 . 52293 AY7 H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -39.593 . 21.276 . 5.668 . -4.534 2.217 -1.185 35 . 52293 AY7 H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -41.433 . 24.972 . 6.947 . -5.397 -1.555 0.629 36 . 52293 AY7 H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -43.092 . 23.665 . 8.249 . -2.990 -2.056 0.736 37 . 52293 AY7 H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -51.207 . 20.788 . 7.764 . 6.093 4.710 1.117 38 . 52293 AY7 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -49.378 . 18.716 . 8.094 . 3.913 3.274 1.636 39 . 52293 AY7 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -48.274 . 15.976 . 12.777 . 7.644 -2.290 -0.575 40 . 52293 AY7 H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . -49.200 . 17.720 . 14.043 . 5.746 -2.949 1.748 41 . 52293 AY7 H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . -50.656 . 17.851 . 12.999 . 7.398 -2.256 1.824 42 . 52293 AY7 H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . -48.135 . 19.371 . 12.780 . 6.652 -0.115 1.274 43 . 52293 AY7 H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . -49.603 . 19.525 . 11.756 . 5.082 -0.713 1.879 44 . 52293 AY7 H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . -43.836 . 17.608 . 10.588 . 1.038 -1.890 -0.238 45 . 52293 AY7 H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . -45.769 . 20.723 . 8.339 . 1.921 2.300 0.089 46 . 52293 AY7 H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . -44.032 . 21.608 . 8.790 . -0.730 -1.401 -0.098 47 . 52293 AY7 H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . -50.424 . 15.146 . 13.225 . 7.402 -4.573 0.084 48 . 52293 AY7 H18 H18 H18 H18 . H . . N 0 . . . 1 N N . . . . -47.964 . 22.164 . 9.914 . 5.982 1.490 -1.492 49 . 52293 AY7 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 F30 C28 N N 1 . 52293 AY7 2 . SING CL C28 N N 2 . 52293 AY7 3 . SING F29 C28 N N 3 . 52293 AY7 4 . SING C28 O22 N N 4 . 52293 AY7 5 . SING O22 C19 N N 5 . 52293 AY7 6 . DOUB C19 C18 Y N 6 . 52293 AY7 7 . SING C19 C20 Y N 7 . 52293 AY7 8 . SING C18 C17 Y N 8 . 52293 AY7 9 . DOUB C20 C21 Y N 9 . 52293 AY7 10 . DOUB C17 C16 Y N 10 . 52293 AY7 11 . SING C21 C16 Y N 11 . 52293 AY7 12 . SING C16 N14 N N 12 . 52293 AY7 13 . SING C26 C27 Y N 13 . 52293 AY7 14 . DOUB C26 N25 Y N 14 . 52293 AY7 15 . DOUB C27 C12 Y N 15 . 52293 AY7 16 . SING N14 C13 N N 16 . 52293 AY7 17 . DOUB O15 C13 N N 17 . 52293 AY7 18 . SING C13 C9 N N 18 . 52293 AY7 19 . SING N25 N24 Y N 19 . 52293 AY7 20 . DOUB C10 C9 Y N 20 . 52293 AY7 21 . SING C10 C11 Y N 21 . 52293 AY7 22 . SING C12 N24 Y N 22 . 52293 AY7 23 . SING C12 C11 N N 23 . 52293 AY7 24 . SING C9 C8 Y N 24 . 52293 AY7 25 . DOUB C11 C1 Y N 25 . 52293 AY7 26 . DOUB C8 N7 Y N 26 . 52293 AY7 27 . SING C1 N7 Y N 27 . 52293 AY7 28 . SING C1 N2 N N 28 . 52293 AY7 29 . SING C3 N2 N N 29 . 52293 AY7 30 . SING C3 C4 N N 30 . 52293 AY7 31 . SING N2 C6 N N 31 . 52293 AY7 32 . SING C6 C5 N N 32 . 52293 AY7 33 . SING C4 O23 N N 33 . 52293 AY7 34 . SING C4 C5 N N 34 . 52293 AY7 35 . SING C3 H1 N N 35 . 52293 AY7 36 . SING C3 H2 N N 36 . 52293 AY7 37 . SING C17 H3 N N 37 . 52293 AY7 38 . SING C18 H4 N N 38 . 52293 AY7 39 . SING C20 H5 N N 39 . 52293 AY7 40 . SING C21 H6 N N 40 . 52293 AY7 41 . SING C26 H7 N N 41 . 52293 AY7 42 . SING C27 H8 N N 42 . 52293 AY7 43 . SING C4 H9 N N 43 . 52293 AY7 44 . SING C5 H10 N N 44 . 52293 AY7 45 . SING C5 H11 N N 45 . 52293 AY7 46 . SING C6 H12 N N 46 . 52293 AY7 47 . SING C6 H13 N N 47 . 52293 AY7 48 . SING C8 H14 N N 48 . 52293 AY7 49 . SING C10 H15 N N 49 . 52293 AY7 50 . SING N14 H16 N N 50 . 52293 AY7 51 . SING O23 H17 N N 51 . 52293 AY7 52 . SING N24 H18 N N 52 . 52293 AY7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52293 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Abl1 SH3-SH2-Kinase Domain (residues 83-534, isoform 1b)' '[U-99% 15N]' . . 1 $entity_1 . . 100 . . uM 5 . . . 52293 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 52293 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 52293 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52293 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 52293 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52293 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 52293 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 52293 1 9 asciminib 'natural abundance' . . 2 $entity_AY7 . . 300 . . uM 15 . . . 52293 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52293 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Main Buffer ABL 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 pH 8 . pH 52293 1 pressure 1 . atm 52293 1 temperature 303 . K 52293 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52293 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52293 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52293 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52293 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52293 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52293 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52293 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details 'TCI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52293 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52293 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' 302.zip . 'NMR experiment directory' . 'subdirectory nmr_p has NMRPipe processing file and subdirectory add_files contains all Bruker list files and the pulse program' 52293 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52293 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.76 internal direct 1 . . . . . 52293 1 N 15 water protons . . . . ppm 4.76 internal indirect 0.101329118 . . . . . 52293 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52293 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abl SH3SH2KD+Asciminib' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 52293 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52293 1 2 $software_2 . . 52293 1 3 $software_3 . . 52293 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 5 5 PHE H H 1 9.368 . . 1 . . . . . 85 PHE H . 52293 1 2 . 1 . 1 5 5 PHE N N 15 126.708 . . 1 . . . . . 85 PHE N . 52293 1 3 . 1 . 1 6 6 VAL H H 1 9.471 . . 1 . . . . . 86 VAL H . 52293 1 4 . 1 . 1 6 6 VAL N N 15 117.471 . . 1 . . . . . 86 VAL N . 52293 1 5 . 1 . 1 7 7 ALA H H 1 8.496 . . 1 . . . . . 87 ALA H . 52293 1 6 . 1 . 1 7 7 ALA N N 15 127.419 . . 1 . . . . . 87 ALA N . 52293 1 7 . 1 . 1 8 8 LEU H H 1 9.418 . . 1 . . . . . 88 LEU H . 52293 1 8 . 1 . 1 8 8 LEU N N 15 127.063 . . 1 . . . . . 88 LEU N . 52293 1 9 . 1 . 1 9 9 TYR H H 1 7.109 . . 1 . . . . . 89 TYR H . 52293 1 10 . 1 . 1 9 9 TYR N N 15 113.134 . . 1 . . . . . 89 TYR N . 52293 1 11 . 1 . 1 10 10 ASP H H 1 8.225 . . 1 . . . . . 90 ASP H . 52293 1 12 . 1 . 1 10 10 ASP N N 15 118.130 . . 1 . . . . . 90 ASP N . 52293 1 13 . 1 . 1 11 11 PHE H H 1 8.805 . . 1 . . . . . 91 PHE H . 52293 1 14 . 1 . 1 11 11 PHE N N 15 122.790 . . 1 . . . . . 91 PHE N . 52293 1 15 . 1 . 1 12 12 VAL H H 1 7.829 . . 1 . . . . . 92 VAL H . 52293 1 16 . 1 . 1 12 12 VAL N N 15 129.780 . . 1 . . . . . 92 VAL N . 52293 1 17 . 1 . 1 13 13 ALA H H 1 8.284 . . 1 . . . . . 93 ALA H . 52293 1 18 . 1 . 1 13 13 ALA N N 15 130.179 . . 1 . . . . . 93 ALA N . 52293 1 19 . 1 . 1 18 18 THR H H 1 7.827 . . 1 . . . . . 98 THR H . 52293 1 20 . 1 . 1 18 18 THR N N 15 109.426 . . 1 . . . . . 98 THR N . 52293 1 21 . 1 . 1 20 20 SER H H 1 8.137 . . 1 . . . . . 100 SER H . 52293 1 22 . 1 . 1 20 20 SER N N 15 121.208 . . 1 . . . . . 100 SER N . 52293 1 23 . 1 . 1 21 21 ILE H H 1 9.000 . . 1 . . . . . 101 ILE H . 52293 1 24 . 1 . 1 21 21 ILE N N 15 117.541 . . 1 . . . . . 101 ILE N . 52293 1 25 . 1 . 1 22 22 THR H H 1 9.003 . . 1 . . . . . 102 THR H . 52293 1 26 . 1 . 1 22 22 THR N N 15 119.326 . . 1 . . . . . 102 THR N . 52293 1 27 . 1 . 1 26 26 LYS H H 1 8.285 . . 1 . . . . . 106 LYS H . 52293 1 28 . 1 . 1 26 26 LYS N N 15 122.553 . . 1 . . . . . 106 LYS N . 52293 1 29 . 1 . 1 27 27 LEU H H 1 9.002 . . 1 . . . . . 107 LEU H . 52293 1 30 . 1 . 1 27 27 LEU N N 15 119.792 . . 1 . . . . . 107 LEU N . 52293 1 31 . 1 . 1 29 29 VAL H H 1 8.507 . . 1 . . . . . 109 VAL H . 52293 1 32 . 1 . 1 29 29 VAL N N 15 125.168 . . 1 . . . . . 109 VAL N . 52293 1 33 . 1 . 1 30 30 LEU H H 1 9.219 . . 1 . . . . . 110 LEU H . 52293 1 34 . 1 . 1 30 30 LEU N N 15 129.026 . . 1 . . . . . 110 LEU N . 52293 1 35 . 1 . 1 31 31 GLY H H 1 6.941 . . 1 . . . . . 111 GLY H . 52293 1 36 . 1 . 1 31 31 GLY N N 15 106.102 . . 1 . . . . . 111 GLY N . 52293 1 37 . 1 . 1 32 32 TYR H H 1 8.741 . . 1 . . . . . 112 TYR H . 52293 1 38 . 1 . 1 32 32 TYR N N 15 117.516 . . 1 . . . . . 112 TYR N . 52293 1 39 . 1 . 1 33 33 ASN H H 1 8.886 . . 1 . . . . . 113 ASN H . 52293 1 40 . 1 . 1 33 33 ASN N N 15 120.985 . . 1 . . . . . 113 ASN N . 52293 1 41 . 1 . 1 35 35 ASN H H 1 6.284 . . 1 . . . . . 115 ASN H . 52293 1 42 . 1 . 1 35 35 ASN N N 15 113.755 . . 1 . . . . . 115 ASN N . 52293 1 43 . 1 . 1 36 36 GLY H H 1 7.585 . . 1 . . . . . 116 GLY H . 52293 1 44 . 1 . 1 36 36 GLY N N 15 108.183 . . 1 . . . . . 116 GLY N . 52293 1 45 . 1 . 1 37 37 GLU H H 1 8.435 . . 1 . . . . . 117 GLU H . 52293 1 46 . 1 . 1 37 37 GLU N N 15 122.717 . . 1 . . . . . 117 GLU N . 52293 1 47 . 1 . 1 38 38 TRP H H 1 8.427 . . 1 . . . . . 118 TRP H . 52293 1 48 . 1 . 1 38 38 TRP N N 15 119.919 . . 1 . . . . . 118 TRP N . 52293 1 49 . 1 . 1 39 39 CYS H H 1 9.740 . . 1 . . . . . 119 CYS H . 52293 1 50 . 1 . 1 39 39 CYS N N 15 118.337 . . 1 . . . . . 119 CYS N . 52293 1 51 . 1 . 1 40 40 GLU H H 1 8.058 . . 1 . . . . . 120 GLU H . 52293 1 52 . 1 . 1 40 40 GLU N N 15 128.687 . . 1 . . . . . 120 GLU N . 52293 1 53 . 1 . 1 41 41 ALA H H 1 9.019 . . 1 . . . . . 121 ALA H . 52293 1 54 . 1 . 1 41 41 ALA N N 15 130.966 . . 1 . . . . . 121 ALA N . 52293 1 55 . 1 . 1 42 42 GLN H H 1 8.741 . . 1 . . . . . 122 GLN H . 52293 1 56 . 1 . 1 42 42 GLN N N 15 117.516 . . 1 . . . . . 122 GLN N . 52293 1 57 . 1 . 1 43 43 THR H H 1 9.074 . . 1 . . . . . 123 THR H . 52293 1 58 . 1 . 1 43 43 THR N N 15 118.079 . . 1 . . . . . 123 THR N . 52293 1 59 . 1 . 1 45 45 ASN H H 1 8.203 . . 1 . . . . . 125 ASN H . 52293 1 60 . 1 . 1 45 45 ASN N N 15 114.395 . . 1 . . . . . 125 ASN N . 52293 1 61 . 1 . 1 46 46 GLY H H 1 7.465 . . 1 . . . . . 126 GLY H . 52293 1 62 . 1 . 1 46 46 GLY N N 15 108.781 . . 1 . . . . . 126 GLY N . 52293 1 63 . 1 . 1 47 47 GLN H H 1 8.230 . . 1 . . . . . 127 GLN H . 52293 1 64 . 1 . 1 47 47 GLN N N 15 120.154 . . 1 . . . . . 127 GLN N . 52293 1 65 . 1 . 1 48 48 GLY H H 1 8.685 . . 1 . . . . . 128 GLY H . 52293 1 66 . 1 . 1 48 48 GLY N N 15 112.902 . . 1 . . . . . 128 GLY N . 52293 1 67 . 1 . 1 49 49 TRP H H 1 8.896 . . 1 . . . . . 129 TRP H . 52293 1 68 . 1 . 1 49 49 TRP N N 15 121.555 . . 1 . . . . . 129 TRP N . 52293 1 69 . 1 . 1 50 50 VAL H H 1 9.636 . . 1 . . . . . 130 VAL H . 52293 1 70 . 1 . 1 50 50 VAL N N 15 115.739 . . 1 . . . . . 130 VAL N . 52293 1 71 . 1 . 1 52 52 SER H H 1 8.434 . . 1 . . . . . 132 SER H . 52293 1 72 . 1 . 1 52 52 SER N N 15 121.415 . . 1 . . . . . 132 SER N . 52293 1 73 . 1 . 1 53 53 ASN H H 1 8.289 . . 1 . . . . . 133 ASN H . 52293 1 74 . 1 . 1 53 53 ASN N N 15 113.880 . . 1 . . . . . 133 ASN N . 52293 1 75 . 1 . 1 54 54 TYR H H 1 7.825 . . 1 . . . . . 134 TYR H . 52293 1 76 . 1 . 1 54 54 TYR N N 15 119.517 . . 1 . . . . . 134 TYR N . 52293 1 77 . 1 . 1 55 55 ILE H H 1 7.333 . . 1 . . . . . 135 ILE H . 52293 1 78 . 1 . 1 55 55 ILE N N 15 111.961 . . 1 . . . . . 135 ILE N . 52293 1 79 . 1 . 1 56 56 THR H H 1 8.569 . . 1 . . . . . 136 THR H . 52293 1 80 . 1 . 1 56 56 THR N N 15 115.557 . . 1 . . . . . 136 THR N . 52293 1 81 . 1 . 1 66 66 TRP H H 1 6.398 . . 1 . . . . . 146 TRP H . 52293 1 82 . 1 . 1 66 66 TRP N N 15 110.884 . . 1 . . . . . 146 TRP N . 52293 1 83 . 1 . 1 68 68 HIS H H 1 8.780 . . 1 . . . . . 148 HIS H . 52293 1 84 . 1 . 1 68 68 HIS N N 15 127.648 . . 1 . . . . . 148 HIS N . 52293 1 85 . 1 . 1 69 69 GLY H H 1 5.880 . . 1 . . . . . 149 GLY H . 52293 1 86 . 1 . 1 69 69 GLY N N 15 105.861 . . 1 . . . . . 149 GLY N . 52293 1 87 . 1 . 1 71 71 VAL H H 1 8.097 . . 1 . . . . . 151 VAL H . 52293 1 88 . 1 . 1 71 71 VAL N N 15 126.956 . . 1 . . . . . 151 VAL N . 52293 1 89 . 1 . 1 72 72 SER H H 1 8.592 . . 1 . . . . . 152 SER H . 52293 1 90 . 1 . 1 72 72 SER N N 15 123.369 . . 1 . . . . . 152 SER N . 52293 1 91 . 1 . 1 76 76 ALA H H 1 8.570 . . 1 . . . . . 156 ALA H . 52293 1 92 . 1 . 1 76 76 ALA N N 15 121.718 . . 1 . . . . . 156 ALA N . 52293 1 93 . 1 . 1 80 80 LEU H H 1 7.517 . . 1 . . . . . 160 LEU H . 52293 1 94 . 1 . 1 80 80 LEU N N 15 116.339 . . 1 . . . . . 160 LEU N . 52293 1 95 . 1 . 1 88 88 PHE H H 1 8.778 . . 1 . . . . . 168 PHE H . 52293 1 96 . 1 . 1 88 88 PHE N N 15 121.049 . . 1 . . . . . 168 PHE N . 52293 1 97 . 1 . 1 90 90 VAL H H 1 9.242 . . 1 . . . . . 170 VAL H . 52293 1 98 . 1 . 1 90 90 VAL N N 15 121.366 . . 1 . . . . . 170 VAL N . 52293 1 99 . 1 . 1 91 91 ARG H H 1 9.116 . . 1 . . . . . 171 ARG H . 52293 1 100 . 1 . 1 91 91 ARG N N 15 123.266 . . 1 . . . . . 171 ARG N . 52293 1 101 . 1 . 1 92 92 GLU H H 1 8.160 . . 1 . . . . . 172 GLU H . 52293 1 102 . 1 . 1 92 92 GLU N N 15 121.682 . . 1 . . . . . 172 GLU N . 52293 1 103 . 1 . 1 93 93 SER H H 1 8.054 . . 1 . . . . . 173 SER H . 52293 1 104 . 1 . 1 93 93 SER N N 15 117.523 . . 1 . . . . . 173 SER N . 52293 1 105 . 1 . 1 99 99 GLN H H 1 8.043 . . 1 . . . . . 179 GLN H . 52293 1 106 . 1 . 1 99 99 GLN N N 15 121.791 . . 1 . . . . . 179 GLN N . 52293 1 107 . 1 . 1 100 100 ARG H H 1 9.176 . . 1 . . . . . 180 ARG H . 52293 1 108 . 1 . 1 100 100 ARG N N 15 127.044 . . 1 . . . . . 180 ARG N . 52293 1 109 . 1 . 1 101 101 SER H H 1 9.003 . . 1 . . . . . 181 SER H . 52293 1 110 . 1 . 1 101 101 SER N N 15 115.155 . . 1 . . . . . 181 SER N . 52293 1 111 . 1 . 1 102 102 ILE H H 1 9.520 . . 1 . . . . . 182 ILE H . 52293 1 112 . 1 . 1 102 102 ILE N N 15 123.023 . . 1 . . . . . 182 ILE N . 52293 1 113 . 1 . 1 103 103 SER H H 1 9.078 . . 1 . . . . . 183 SER H . 52293 1 114 . 1 . 1 103 103 SER N N 15 124.530 . . 1 . . . . . 183 SER N . 52293 1 115 . 1 . 1 104 104 LEU H H 1 9.344 . . 1 . . . . . 184 LEU H . 52293 1 116 . 1 . 1 104 104 LEU N N 15 127.313 . . 1 . . . . . 184 LEU N . 52293 1 117 . 1 . 1 106 106 TYR H H 1 9.518 . . 1 . . . . . 186 TYR H . 52293 1 118 . 1 . 1 106 106 TYR N N 15 126.553 . . 1 . . . . . 186 TYR N . 52293 1 119 . 1 . 1 107 107 GLU H H 1 9.328 . . 1 . . . . . 187 GLU H . 52293 1 120 . 1 . 1 107 107 GLU N N 15 129.245 . . 1 . . . . . 187 GLU N . 52293 1 121 . 1 . 1 108 108 GLY H H 1 8.410 . . 1 . . . . . 188 GLY H . 52293 1 122 . 1 . 1 108 108 GLY N N 15 103.249 . . 1 . . . . . 188 GLY N . 52293 1 123 . 1 . 1 109 109 ARG H H 1 7.777 . . 1 . . . . . 189 ARG H . 52293 1 124 . 1 . 1 109 109 ARG N N 15 120.949 . . 1 . . . . . 189 ARG N . 52293 1 125 . 1 . 1 110 110 VAL H H 1 8.287 . . 1 . . . . . 190 VAL H . 52293 1 126 . 1 . 1 110 110 VAL N N 15 121.446 . . 1 . . . . . 190 VAL N . 52293 1 127 . 1 . 1 111 111 TYR H H 1 9.425 . . 1 . . . . . 191 TYR H . 52293 1 128 . 1 . 1 111 111 TYR N N 15 129.302 . . 1 . . . . . 191 TYR N . 52293 1 129 . 1 . 1 112 112 HIS H H 1 8.396 . . 1 . . . . . 192 HIS H . 52293 1 130 . 1 . 1 112 112 HIS N N 15 120.718 . . 1 . . . . . 192 HIS N . 52293 1 131 . 1 . 1 113 113 TYR H H 1 9.665 . . 1 . . . . . 193 TYR H . 52293 1 132 . 1 . 1 113 113 TYR N N 15 122.125 . . 1 . . . . . 193 TYR N . 52293 1 133 . 1 . 1 114 114 ARG H H 1 8.800 . . 1 . . . . . 194 ARG H . 52293 1 134 . 1 . 1 114 114 ARG N N 15 125.651 . . 1 . . . . . 194 ARG N . 52293 1 135 . 1 . 1 115 115 ILE H H 1 8.271 . . 1 . . . . . 195 ILE H . 52293 1 136 . 1 . 1 115 115 ILE N N 15 123.243 . . 1 . . . . . 195 ILE N . 52293 1 137 . 1 . 1 116 116 ASN H H 1 8.749 . . 1 . . . . . 196 ASN H . 52293 1 138 . 1 . 1 116 116 ASN N N 15 128.979 . . 1 . . . . . 196 ASN N . 52293 1 139 . 1 . 1 117 117 THR H H 1 8.311 . . 1 . . . . . 197 THR H . 52293 1 140 . 1 . 1 117 117 THR N N 15 114.579 . . 1 . . . . . 197 THR N . 52293 1 141 . 1 . 1 118 118 ALA H H 1 9.670 . . 1 . . . . . 198 ALA H . 52293 1 142 . 1 . 1 118 118 ALA N N 15 130.121 . . 1 . . . . . 198 ALA N . 52293 1 143 . 1 . 1 120 120 ASP H H 1 7.800 . . 1 . . . . . 200 ASP H . 52293 1 144 . 1 . 1 120 120 ASP N N 15 118.565 . . 1 . . . . . 200 ASP N . 52293 1 145 . 1 . 1 121 121 GLY H H 1 8.130 . . 1 . . . . . 201 GLY H . 52293 1 146 . 1 . 1 121 121 GLY N N 15 108.603 . . 1 . . . . . 201 GLY N . 52293 1 147 . 1 . 1 122 122 LYS H H 1 7.505 . . 1 . . . . . 202 LYS H . 52293 1 148 . 1 . 1 122 122 LYS N N 15 119.715 . . 1 . . . . . 202 LYS N . 52293 1 149 . 1 . 1 123 123 LEU H H 1 9.185 . . 1 . . . . . 203 LEU H . 52293 1 150 . 1 . 1 123 123 LEU N N 15 120.276 . . 1 . . . . . 203 LEU N . 52293 1 151 . 1 . 1 124 124 TYR H H 1 8.694 . . 1 . . . . . 204 TYR H . 52293 1 152 . 1 . 1 124 124 TYR N N 15 114.970 . . 1 . . . . . 204 TYR N . 52293 1 153 . 1 . 1 126 126 SER H H 1 9.238 . . 1 . . . . . 206 SER H . 52293 1 154 . 1 . 1 126 126 SER N N 15 118.219 . . 1 . . . . . 206 SER N . 52293 1 155 . 1 . 1 128 128 GLU H H 1 8.436 . . 1 . . . . . 208 GLU H . 52293 1 156 . 1 . 1 128 128 GLU N N 15 117.194 . . 1 . . . . . 208 GLU N . 52293 1 157 . 1 . 1 130 130 ARG H H 1 7.578 . . 1 . . . . . 210 ARG H . 52293 1 158 . 1 . 1 130 130 ARG N N 15 120.517 . . 1 . . . . . 210 ARG N . 52293 1 159 . 1 . 1 131 131 PHE H H 1 9.114 . . 1 . . . . . 211 PHE H . 52293 1 160 . 1 . 1 131 131 PHE N N 15 118.467 . . 1 . . . . . 211 PHE N . 52293 1 161 . 1 . 1 133 133 THR H H 1 7.398 . . 1 . . . . . 213 THR H . 52293 1 162 . 1 . 1 133 133 THR N N 15 105.249 . . 1 . . . . . 213 THR N . 52293 1 163 . 1 . 1 135 135 ALA H H 1 8.893 . . 1 . . . . . 215 ALA H . 52293 1 164 . 1 . 1 135 135 ALA N N 15 120.285 . . 1 . . . . . 215 ALA N . 52293 1 165 . 1 . 1 137 137 LEU H H 1 7.191 . . 1 . . . . . 217 LEU H . 52293 1 166 . 1 . 1 137 137 LEU N N 15 123.836 . . 1 . . . . . 217 LEU N . 52293 1 167 . 1 . 1 138 138 VAL H H 1 8.067 . . 1 . . . . . 218 VAL H . 52293 1 168 . 1 . 1 138 138 VAL N N 15 120.129 . . 1 . . . . . 218 VAL N . 52293 1 169 . 1 . 1 140 140 HIS H H 1 7.899 . . 1 . . . . . 220 HIS H . 52293 1 170 . 1 . 1 140 140 HIS N N 15 121.247 . . 1 . . . . . 220 HIS N . 52293 1 171 . 1 . 1 141 141 HIS H H 1 7.692 . . 1 . . . . . 221 HIS H . 52293 1 172 . 1 . 1 141 141 HIS N N 15 115.977 . . 1 . . . . . 221 HIS N . 52293 1 173 . 1 . 1 142 142 SER H H 1 7.563 . . 1 . . . . . 222 SER H . 52293 1 174 . 1 . 1 142 142 SER N N 15 116.069 . . 1 . . . . . 222 SER N . 52293 1 175 . 1 . 1 144 144 VAL H H 1 7.619 . . 1 . . . . . 224 VAL H . 52293 1 176 . 1 . 1 144 144 VAL N N 15 121.516 . . 1 . . . . . 224 VAL N . 52293 1 177 . 1 . 1 145 145 ALA H H 1 8.247 . . 1 . . . . . 225 ALA H . 52293 1 178 . 1 . 1 145 145 ALA N N 15 128.294 . . 1 . . . . . 225 ALA N . 52293 1 179 . 1 . 1 146 146 ASP H H 1 8.342 . . 1 . . . . . 226 ASP H . 52293 1 180 . 1 . 1 146 146 ASP N N 15 116.943 . . 1 . . . . . 226 ASP N . 52293 1 181 . 1 . 1 147 147 GLY H H 1 8.189 . . 1 . . . . . 227 GLY H . 52293 1 182 . 1 . 1 147 147 GLY N N 15 105.914 . . 1 . . . . . 227 GLY N . 52293 1 183 . 1 . 1 148 148 LEU H H 1 7.238 . . 1 . . . . . 228 LEU H . 52293 1 184 . 1 . 1 148 148 LEU N N 15 120.220 . . 1 . . . . . 228 LEU N . 52293 1 185 . 1 . 1 149 149 ILE H H 1 7.108 . . 1 . . . . . 229 ILE H . 52293 1 186 . 1 . 1 149 149 ILE N N 15 118.817 . . 1 . . . . . 229 ILE N . 52293 1 187 . 1 . 1 150 150 THR H H 1 6.758 . . 1 . . . . . 230 THR H . 52293 1 188 . 1 . 1 150 150 THR N N 15 111.697 . . 1 . . . . . 230 THR N . 52293 1 189 . 1 . 1 151 151 THR H H 1 7.244 . . 1 . . . . . 231 THR H . 52293 1 190 . 1 . 1 151 151 THR N N 15 107.067 . . 1 . . . . . 231 THR N . 52293 1 191 . 1 . 1 152 152 LEU H H 1 7.541 . . 1 . . . . . 232 LEU H . 52293 1 192 . 1 . 1 152 152 LEU N N 15 118.313 . . 1 . . . . . 232 LEU N . 52293 1 193 . 1 . 1 153 153 HIS H H 1 8.350 . . 1 . . . . . 233 HIS H . 52293 1 194 . 1 . 1 153 153 HIS N N 15 123.866 . . 1 . . . . . 233 HIS N . 52293 1 195 . 1 . 1 156 156 ALA H H 1 8.744 . . 1 . . . . . 236 ALA H . 52293 1 196 . 1 . 1 156 156 ALA N N 15 130.345 . . 1 . . . . . 236 ALA N . 52293 1 197 . 1 . 1 175 175 GLU H H 1 7.433 . . 1 . . . . . 255 GLU H . 52293 1 198 . 1 . 1 175 175 GLU N N 15 120.852 . . 1 . . . . . 255 GLU N . 52293 1 199 . 1 . 1 182 182 THR H H 1 9.032 . . 1 . . . . . 262 THR H . 52293 1 200 . 1 . 1 182 182 THR N N 15 124.237 . . 1 . . . . . 262 THR N . 52293 1 201 . 1 . 1 184 184 LYS H H 1 8.927 . . 1 . . . . . 264 LYS H . 52293 1 202 . 1 . 1 184 184 LYS N N 15 125.112 . . 1 . . . . . 264 LYS N . 52293 1 203 . 1 . 1 191 191 GLN H H 1 7.419 . . 1 . . . . . 271 GLN H . 52293 1 204 . 1 . 1 191 191 GLN N N 15 120.508 . . 1 . . . . . 271 GLN N . 52293 1 205 . 1 . 1 198 198 GLY H H 1 9.026 . . 1 . . . . . 278 GLY H . 52293 1 206 . 1 . 1 198 198 GLY N N 15 114.849 . . 1 . . . . . 278 GLY N . 52293 1 207 . 1 . 1 200 200 TRP H H 1 9.650 . . 1 . . . . . 280 TRP H . 52293 1 208 . 1 . 1 200 200 TRP N N 15 130.738 . . 1 . . . . . 280 TRP N . 52293 1 209 . 1 . 1 203 203 TYR H H 1 5.922 . . 1 . . . . . 283 TYR H . 52293 1 210 . 1 . 1 203 203 TYR N N 15 112.338 . . 1 . . . . . 283 TYR N . 52293 1 211 . 1 . 1 204 204 SER H H 1 7.777 . . 1 . . . . . 284 SER H . 52293 1 212 . 1 . 1 204 204 SER N N 15 115.438 . . 1 . . . . . 284 SER N . 52293 1 213 . 1 . 1 205 205 LEU H H 1 7.102 . . 1 . . . . . 285 LEU H . 52293 1 214 . 1 . 1 205 205 LEU N N 15 120.196 . . 1 . . . . . 285 LEU N . 52293 1 215 . 1 . 1 206 206 THR H H 1 8.949 . . 1 . . . . . 286 THR H . 52293 1 216 . 1 . 1 206 206 THR N N 15 127.197 . . 1 . . . . . 286 THR N . 52293 1 217 . 1 . 1 207 207 VAL H H 1 8.677 . . 1 . . . . . 287 VAL H . 52293 1 218 . 1 . 1 207 207 VAL N N 15 120.243 . . 1 . . . . . 287 VAL N . 52293 1 219 . 1 . 1 208 208 ALA H H 1 8.592 . . 1 . . . . . 288 ALA H . 52293 1 220 . 1 . 1 208 208 ALA N N 15 123.369 . . 1 . . . . . 288 ALA N . 52293 1 221 . 1 . 1 209 209 VAL H H 1 9.199 . . 1 . . . . . 289 VAL H . 52293 1 222 . 1 . 1 209 209 VAL N N 15 122.377 . . 1 . . . . . 289 VAL N . 52293 1 223 . 1 . 1 224 224 LYS H H 1 8.087 . . 1 . . . . . 304 LYS H . 52293 1 224 . 1 . 1 224 224 LYS N N 15 122.747 . . 1 . . . . . 304 LYS N . 52293 1 225 . 1 . 1 236 236 ASN H H 1 11.093 . . 1 . . . . . 316 ASN H . 52293 1 226 . 1 . 1 236 236 ASN N N 15 115.671 . . 1 . . . . . 316 ASN N . 52293 1 227 . 1 . 1 239 239 GLN H H 1 9.221 . . 1 . . . . . 319 GLN H . 52293 1 228 . 1 . 1 239 239 GLN N N 15 127.719 . . 1 . . . . . 319 GLN N . 52293 1 229 . 1 . 1 254 254 THR H H 1 9.444 . . 1 . . . . . 334 THR H . 52293 1 230 . 1 . 1 254 254 THR N N 15 118.915 . . 1 . . . . . 334 THR N . 52293 1 231 . 1 . 1 256 256 PHE H H 1 8.646 . . 1 . . . . . 336 PHE H . 52293 1 232 . 1 . 1 256 256 PHE N N 15 122.908 . . 1 . . . . . 336 PHE N . 52293 1 233 . 1 . 1 260 260 GLY H H 1 7.299 . . 1 . . . . . 340 GLY H . 52293 1 234 . 1 . 1 260 260 GLY N N 15 106.496 . . 1 . . . . . 340 GLY N . 52293 1 235 . 1 . 1 263 263 LEU H H 1 7.193 . . 1 . . . . . 343 LEU H . 52293 1 236 . 1 . 1 263 263 LEU N N 15 121.024 . . 1 . . . . . 343 LEU N . 52293 1 237 . 1 . 1 264 264 ASP H H 1 8.166 . . 1 . . . . . 344 ASP H . 52293 1 238 . 1 . 1 264 264 ASP N N 15 118.471 . . 1 . . . . . 344 ASP N . 52293 1 239 . 1 . 1 267 267 ARG H H 1 7.770 . . 1 . . . . . 347 ARG H . 52293 1 240 . 1 . 1 267 267 ARG N N 15 116.779 . . 1 . . . . . 347 ARG N . 52293 1 241 . 1 . 1 268 268 GLU H H 1 7.439 . . 1 . . . . . 348 GLU H . 52293 1 242 . 1 . 1 268 268 GLU N N 15 115.441 . . 1 . . . . . 348 GLU N . 52293 1 243 . 1 . 1 269 269 CYS H H 1 7.132 . . 1 . . . . . 349 CYS H . 52293 1 244 . 1 . 1 269 269 CYS N N 15 117.171 . . 1 . . . . . 349 CYS N . 52293 1 245 . 1 . 1 272 272 GLN H H 1 8.017 . . 1 . . . . . 352 GLN H . 52293 1 246 . 1 . 1 272 272 GLN N N 15 116.559 . . 1 . . . . . 352 GLN N . 52293 1 247 . 1 . 1 273 273 GLU H H 1 7.171 . . 1 . . . . . 353 GLU H . 52293 1 248 . 1 . 1 273 273 GLU N N 15 118.850 . . 1 . . . . . 353 GLU N . 52293 1 249 . 1 . 1 274 274 VAL H H 1 8.435 . . 1 . . . . . 354 VAL H . 52293 1 250 . 1 . 1 274 274 VAL N N 15 122.717 . . 1 . . . . . 354 VAL N . 52293 1 251 . 1 . 1 275 275 ASN H H 1 6.722 . . 1 . . . . . 355 ASN H . 52293 1 252 . 1 . 1 275 275 ASN N N 15 121.203 . . 1 . . . . . 355 ASN N . 52293 1 253 . 1 . 1 292 292 TYR H H 1 7.322 . . 1 . . . . . 372 TYR H . 52293 1 254 . 1 . 1 292 292 TYR N N 15 122.336 . . 1 . . . . . 372 TYR N . 52293 1 255 . 1 . 1 296 296 LYS H H 1 7.416 . . 1 . . . . . 376 LYS H . 52293 1 256 . 1 . 1 296 296 LYS N N 15 117.781 . . 1 . . . . . 376 LYS N . 52293 1 257 . 1 . 1 302 302 ASP H H 1 10.635 . . 1 . . . . . 382 ASP H . 52293 1 258 . 1 . 1 302 302 ASP N N 15 127.162 . . 1 . . . . . 382 ASP N . 52293 1 259 . 1 . 1 303 303 LEU H H 1 9.482 . . 1 . . . . . 383 LEU H . 52293 1 260 . 1 . 1 303 303 LEU N N 15 126.291 . . 1 . . . . . 383 LEU N . 52293 1 261 . 1 . 1 304 304 ALA H H 1 6.651 . . 1 . . . . . 384 ALA H . 52293 1 262 . 1 . 1 304 304 ALA N N 15 121.979 . . 1 . . . . . 384 ALA N . 52293 1 263 . 1 . 1 305 305 ALA H H 1 10.408 . . 1 . . . . . 385 ALA H . 52293 1 264 . 1 . 1 305 305 ALA N N 15 130.372 . . 1 . . . . . 385 ALA N . 52293 1 265 . 1 . 1 306 306 ARG H H 1 9.475 . . 1 . . . . . 386 ARG H . 52293 1 266 . 1 . 1 306 306 ARG N N 15 114.605 . . 1 . . . . . 386 ARG N . 52293 1 267 . 1 . 1 310 310 VAL H H 1 8.321 . . 1 . . . . . 390 VAL H . 52293 1 268 . 1 . 1 310 310 VAL N N 15 120.926 . . 1 . . . . . 390 VAL N . 52293 1 269 . 1 . 1 311 311 GLY H H 1 9.185 . . 1 . . . . . 391 GLY H . 52293 1 270 . 1 . 1 311 311 GLY N N 15 116.224 . . 1 . . . . . 391 GLY N . 52293 1 271 . 1 . 1 312 312 GLU H H 1 8.511 . . 1 . . . . . 392 GLU H . 52293 1 272 . 1 . 1 312 312 GLU N N 15 119.736 . . 1 . . . . . 392 GLU N . 52293 1 273 . 1 . 1 315 315 LEU H H 1 6.594 . . 1 . . . . . 395 LEU H . 52293 1 274 . 1 . 1 315 315 LEU N N 15 119.961 . . 1 . . . . . 395 LEU N . 52293 1 275 . 1 . 1 316 316 VAL H H 1 8.320 . . 1 . . . . . 396 VAL H . 52293 1 276 . 1 . 1 316 316 VAL N N 15 125.545 . . 1 . . . . . 396 VAL N . 52293 1 277 . 1 . 1 321 321 PHE H H 1 7.801 . . 1 . . . . . 401 PHE H . 52293 1 278 . 1 . 1 321 321 PHE N N 15 123.036 . . 1 . . . . . 401 PHE N . 52293 1 279 . 1 . 1 322 322 GLY H H 1 8.318 . . 1 . . . . . 402 GLY H . 52293 1 280 . 1 . 1 322 322 GLY N N 15 110.870 . . 1 . . . . . 402 GLY N . 52293 1 281 . 1 . 1 337 337 GLY H H 1 8.359 . . 1 . . . . . 417 GLY H . 52293 1 282 . 1 . 1 337 337 GLY N N 15 107.212 . . 1 . . . . . 417 GLY N . 52293 1 283 . 1 . 1 345 345 THR H H 1 7.479 . . 1 . . . . . 425 THR H . 52293 1 284 . 1 . 1 345 345 THR N N 15 117.360 . . 1 . . . . . 425 THR N . 52293 1 285 . 1 . 1 346 346 ALA H H 1 8.385 . . 1 . . . . . 426 ALA H . 52293 1 286 . 1 . 1 346 346 ALA N N 15 130.052 . . 1 . . . . . 426 ALA N . 52293 1 287 . 1 . 1 348 348 GLU H H 1 9.647 . . 1 . . . . . 428 GLU H . 52293 1 288 . 1 . 1 348 348 GLU N N 15 117.572 . . 1 . . . . . 428 GLU N . 52293 1 289 . 1 . 1 349 349 SER H H 1 6.957 . . 1 . . . . . 429 SER H . 52293 1 290 . 1 . 1 349 349 SER N N 15 123.127 . . 1 . . . . . 429 SER N . 52293 1 291 . 1 . 1 351 351 ALA H H 1 8.029 . . 1 . . . . . 431 ALA H . 52293 1 292 . 1 . 1 351 351 ALA N N 15 117.705 . . 1 . . . . . 431 ALA N . 52293 1 293 . 1 . 1 352 352 TYR H H 1 6.921 . . 1 . . . . . 432 TYR H . 52293 1 294 . 1 . 1 352 352 TYR N N 15 111.812 . . 1 . . . . . 432 TYR N . 52293 1 295 . 1 . 1 354 354 LYS H H 1 6.888 . . 1 . . . . . 434 LYS H . 52293 1 296 . 1 . 1 354 354 LYS N N 15 117.471 . . 1 . . . . . 434 LYS N . 52293 1 297 . 1 . 1 363 363 ALA H H 1 7.953 . . 1 . . . . . 443 ALA H . 52293 1 298 . 1 . 1 363 363 ALA N N 15 122.155 . . 1 . . . . . 443 ALA N . 52293 1 299 . 1 . 1 364 364 PHE H H 1 9.408 . . 1 . . . . . 444 PHE H . 52293 1 300 . 1 . 1 364 364 PHE N N 15 120.680 . . 1 . . . . . 444 PHE N . 52293 1 301 . 1 . 1 375 375 GLY H H 1 9.293 . . 1 . . . . . 455 GLY H . 52293 1 302 . 1 . 1 375 375 GLY N N 15 103.654 . . 1 . . . . . 455 GLY N . 52293 1 303 . 1 . 1 377 377 SER H H 1 8.313 . . 1 . . . . . 457 SER H . 52293 1 304 . 1 . 1 377 377 SER N N 15 117.395 . . 1 . . . . . 457 SER N . 52293 1 305 . 1 . 1 379 379 TYR H H 1 7.118 . . 1 . . . . . 459 TYR H . 52293 1 306 . 1 . 1 379 379 TYR N N 15 115.369 . . 1 . . . . . 459 TYR N . 52293 1 307 . 1 . 1 382 382 ILE H H 1 7.275 . . 1 . . . . . 462 ILE H . 52293 1 308 . 1 . 1 382 382 ILE N N 15 119.940 . . 1 . . . . . 462 ILE N . 52293 1 309 . 1 . 1 383 383 ASP H H 1 8.548 . . 1 . . . . . 463 ASP H . 52293 1 310 . 1 . 1 383 383 ASP N N 15 127.907 . . 1 . . . . . 463 ASP N . 52293 1 311 . 1 . 1 384 384 LEU H H 1 8.524 . . 1 . . . . . 464 LEU H . 52293 1 312 . 1 . 1 384 384 LEU N N 15 126.490 . . 1 . . . . . 464 LEU N . 52293 1 313 . 1 . 1 385 385 SER H H 1 8.464 . . 1 . . . . . 465 SER H . 52293 1 314 . 1 . 1 385 385 SER N N 15 113.229 . . 1 . . . . . 465 SER N . 52293 1 315 . 1 . 1 386 386 GLN H H 1 7.903 . . 1 . . . . . 466 GLN H . 52293 1 316 . 1 . 1 386 386 GLN N N 15 120.311 . . 1 . . . . . 466 GLN N . 52293 1 317 . 1 . 1 387 387 VAL H H 1 6.902 . . 1 . . . . . 467 VAL H . 52293 1 318 . 1 . 1 387 387 VAL N N 15 119.572 . . 1 . . . . . 467 VAL N . 52293 1 319 . 1 . 1 388 388 TYR H H 1 8.677 . . 1 . . . . . 468 TYR H . 52293 1 320 . 1 . 1 388 388 TYR N N 15 120.243 . . 1 . . . . . 468 TYR N . 52293 1 321 . 1 . 1 389 389 GLU H H 1 8.225 . . 1 . . . . . 469 GLU H . 52293 1 322 . 1 . 1 389 389 GLU N N 15 118.130 . . 1 . . . . . 469 GLU N . 52293 1 323 . 1 . 1 391 391 LEU H H 1 8.552 . . 1 . . . . . 471 LEU H . 52293 1 324 . 1 . 1 391 391 LEU N N 15 121.162 . . 1 . . . . . 471 LEU N . 52293 1 325 . 1 . 1 393 393 LYS H H 1 7.215 . . 1 . . . . . 473 LYS H . 52293 1 326 . 1 . 1 393 393 LYS N N 15 118.751 . . 1 . . . . . 473 LYS N . 52293 1 327 . 1 . 1 394 394 ASP H H 1 7.682 . . 1 . . . . . 474 ASP H . 52293 1 328 . 1 . 1 394 394 ASP N N 15 113.264 . . 1 . . . . . 474 ASP N . 52293 1 329 . 1 . 1 395 395 TYR H H 1 8.104 . . 1 . . . . . 475 TYR H . 52293 1 330 . 1 . 1 395 395 TYR N N 15 121.480 . . 1 . . . . . 475 TYR N . 52293 1 331 . 1 . 1 396 396 ARG H H 1 6.833 . . 1 . . . . . 476 ARG H . 52293 1 332 . 1 . 1 396 396 ARG N N 15 125.946 . . 1 . . . . . 476 ARG N . 52293 1 333 . 1 . 1 397 397 MET H H 1 7.287 . . 1 . . . . . 477 MET H . 52293 1 334 . 1 . 1 397 397 MET N N 15 117.032 . . 1 . . . . . 477 MET N . 52293 1 335 . 1 . 1 398 398 GLU H H 1 8.612 . . 1 . . . . . 478 GLU H . 52293 1 336 . 1 . 1 398 398 GLU N N 15 120.995 . . 1 . . . . . 478 GLU N . 52293 1 337 . 1 . 1 399 399 ARG H H 1 8.304 . . 1 . . . . . 479 ARG H . 52293 1 338 . 1 . 1 399 399 ARG N N 15 125.067 . . 1 . . . . . 479 ARG N . 52293 1 339 . 1 . 1 408 408 TYR H H 1 7.663 . . 1 . . . . . 488 TYR H . 52293 1 340 . 1 . 1 408 408 TYR N N 15 122.248 . . 1 . . . . . 488 TYR N . 52293 1 341 . 1 . 1 409 409 GLU H H 1 8.522 . . 1 . . . . . 489 GLU H . 52293 1 342 . 1 . 1 409 409 GLU N N 15 118.418 . . 1 . . . . . 489 GLU N . 52293 1 343 . 1 . 1 410 410 LEU H H 1 6.881 . . 1 . . . . . 490 LEU H . 52293 1 344 . 1 . 1 410 410 LEU N N 15 121.859 . . 1 . . . . . 490 LEU N . 52293 1 345 . 1 . 1 413 413 ALA H H 1 7.594 . . 1 . . . . . 493 ALA H . 52293 1 346 . 1 . 1 413 413 ALA N N 15 124.864 . . 1 . . . . . 493 ALA N . 52293 1 347 . 1 . 1 416 416 GLN H H 1 6.945 . . 1 . . . . . 496 GLN H . 52293 1 348 . 1 . 1 416 416 GLN N N 15 119.963 . . 1 . . . . . 496 GLN N . 52293 1 349 . 1 . 1 417 417 TRP H H 1 9.514 . . 1 . . . . . 497 TRP H . 52293 1 350 . 1 . 1 417 417 TRP N N 15 125.740 . . 1 . . . . . 497 TRP N . 52293 1 351 . 1 . 1 418 418 ASN H H 1 8.904 . . 1 . . . . . 498 ASN H . 52293 1 352 . 1 . 1 418 418 ASN N N 15 116.943 . . 1 . . . . . 498 ASN N . 52293 1 353 . 1 . 1 420 420 SER H H 1 7.801 . . 1 . . . . . 500 SER H . 52293 1 354 . 1 . 1 420 420 SER N N 15 109.084 . . 1 . . . . . 500 SER N . 52293 1 355 . 1 . 1 421 421 ASP H H 1 7.771 . . 1 . . . . . 501 ASP H . 52293 1 356 . 1 . 1 421 421 ASP N N 15 119.659 . . 1 . . . . . 501 ASP N . 52293 1 357 . 1 . 1 422 422 ARG H H 1 7.284 . . 1 . . . . . 502 ARG H . 52293 1 358 . 1 . 1 422 422 ARG N N 15 121.034 . . 1 . . . . . 502 ARG N . 52293 1 359 . 1 . 1 424 424 SER H H 1 7.916 . . 1 . . . . . 504 SER H . 52293 1 360 . 1 . 1 424 424 SER N N 15 111.053 . . 1 . . . . . 504 SER N . 52293 1 361 . 1 . 1 425 425 PHE H H 1 11.465 . . 1 . . . . . 505 PHE H . 52293 1 362 . 1 . 1 425 425 PHE N N 15 123.536 . . 1 . . . . . 505 PHE N . 52293 1 363 . 1 . 1 426 426 ALA H H 1 8.925 . . 1 . . . . . 506 ALA H . 52293 1 364 . 1 . 1 426 426 ALA N N 15 124.738 . . 1 . . . . . 506 ALA N . 52293 1 365 . 1 . 1 427 427 GLU H H 1 7.834 . . 1 . . . . . 507 GLU H . 52293 1 366 . 1 . 1 427 427 GLU N N 15 119.683 . . 1 . . . . . 507 GLU N . 52293 1 367 . 1 . 1 429 429 HIS H H 1 8.734 . . 1 . . . . . 509 HIS H . 52293 1 368 . 1 . 1 429 429 HIS N N 15 119.306 . . 1 . . . . . 509 HIS N . 52293 1 369 . 1 . 1 430 430 GLN H H 1 7.638 . . 1 . . . . . 510 GLN H . 52293 1 370 . 1 . 1 430 430 GLN N N 15 116.825 . . 1 . . . . . 510 GLN N . 52293 1 371 . 1 . 1 431 431 ALA H H 1 8.283 . . 1 . . . . . 511 ALA H . 52293 1 372 . 1 . 1 431 431 ALA N N 15 124.434 . . 1 . . . . . 511 ALA N . 52293 1 373 . 1 . 1 450 450 GLY H H 1 7.843 . . 1 . . . . . 530 GLY H . 52293 1 374 . 1 . 1 450 450 GLY N N 15 107.031 . . 1 . . . . . 530 GLY N . 52293 1 375 . 1 . 1 454 454 VAL H H 1 7.518 . . 1 . . . . . 534 VAL H . 52293 1 376 . 1 . 1 454 454 VAL N N 15 123.291 . . 1 . . . . . 534 VAL N . 52293 1 stop_ save_