data_52300 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52300 _Entry.Title ; Abl 1b isoform wild type SH3-SH2-KD (aa 83-517) in complex with imatinib ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-02 _Entry.Accession_date 2024-02-02 _Entry.Last_release_date 2024-02-05 _Entry.Original_release_date 2024-02-05 _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 52300 2 Annalena Maier . . . . 52300 3 Judith Habazettl . M. . 0000-0002-7976-768X 52300 4 Ines Hertel . . . . 52300 5 Rajesh Sonti . . . 0000-0001-7631-5605 52300 6 Stephan Grzesiek . . . 0000-0003-1998-4225 52300 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' . 52300 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52300 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 267 52300 '1H chemical shifts' 267 52300 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 2024-02-02 update BMRB 'update entry citation' 52300 2 . . 2024-02-28 2024-02-02 update BMRB 'update related entries' 52300 1 . . 2024-02-19 2024-02-02 original author 'original release' 52300 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' 52300 BMRB 52293 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with asciminib' 52300 BMRB 52296 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-519) apo' 52300 BMRB 52297 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-519) in complex with imatinib' 52300 BMRB 52298 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-517) apo' 52300 BMRB 52301 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-515) apo' 52300 BMRB 52302 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-515) in complex with imatinib' 52300 BMRB 52305 'Abl 1b isoform E528K SH3-SH2-KD (aa 83-534) apo' 52300 BMRB 52306 'Abl 1b isoform E528K SH3-SH2-KD (aa 83-534) in complex with imatinib' 52300 BMRB 52307 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with GNF-5' 52300 BMRB 52310 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with PD166326' 52300 BMRB 52339 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with imatinib' 52300 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52300 _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 . . . . 52300 1 2 Annalena Maier . . . . 52300 1 3 Judith Habazettl . M. . . 52300 1 4 Ines Hertel . . . . 52300 1 5 Rajesh Sonti . . . . 52300 1 6 Stephan Grzesiek . . . . 52300 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' 52300 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52300 _Assembly.ID 1 _Assembly.Name SH3SH2KD(83-517) _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _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 49880.61 _Assembly.Enzyme_commission_number 2.7.10.2 _Assembly.Details 'ABL1 regulatory core SH3-SH2-Kinase domain (83-517) in complex with imatinib' _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 . . . 52300 1 2 imitinib 2 $entity_STI . . no native no no . . . 52300 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' . 52300 1 yes PDB 2fo0 . . X-ray 2.27 'Abl N-CAP, with myristic acid and P16' . 52300 1 yes PDB 2hyy . . X-ray 2.40 'Abl kinase domain in complex with imatinib' . 52300 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' 52300 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'inhibited Tyrosine kinase' 52300 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52300 _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 DRPSFAEIHQAFETMFQ ; _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 437 _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 83-517, isoform 1b)' _Entity.Mutation . _Entity.EC_number 2.7.10.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 49880.61 _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 . . . . . . . . . . . . . . 52300 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Apoptosis 52300 1 Autophagy 52300 1 'Cell adhesion' 52300 1 'DNA damage' 52300 1 'DNA repair' 52300 1 DNA-binding 52300 1 Endocytosis 52300 1 Kinase 52300 1 Transferase 52300 1 'Tyrosine-protein kinase' 52300 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 . 52300 1 2 82 PRO . 52300 1 3 83 ASN . 52300 1 4 84 LEU . 52300 1 5 85 PHE . 52300 1 6 86 VAL . 52300 1 7 87 ALA . 52300 1 8 88 LEU . 52300 1 9 89 TYR . 52300 1 10 90 ASP . 52300 1 11 91 PHE . 52300 1 12 92 VAL . 52300 1 13 93 ALA . 52300 1 14 94 SER . 52300 1 15 95 GLY . 52300 1 16 96 ASP . 52300 1 17 97 ASN . 52300 1 18 98 THR . 52300 1 19 99 LEU . 52300 1 20 100 SER . 52300 1 21 101 ILE . 52300 1 22 102 THR . 52300 1 23 103 LYS . 52300 1 24 104 GLY . 52300 1 25 105 GLU . 52300 1 26 106 LYS . 52300 1 27 107 LEU . 52300 1 28 108 ARG . 52300 1 29 109 VAL . 52300 1 30 110 LEU . 52300 1 31 111 GLY . 52300 1 32 112 TYR . 52300 1 33 113 ASN . 52300 1 34 114 HIS . 52300 1 35 115 ASN . 52300 1 36 116 GLY . 52300 1 37 117 GLU . 52300 1 38 118 TRP . 52300 1 39 119 CYS . 52300 1 40 120 GLU . 52300 1 41 121 ALA . 52300 1 42 122 GLN . 52300 1 43 123 THR . 52300 1 44 124 LYS . 52300 1 45 125 ASN . 52300 1 46 126 GLY . 52300 1 47 127 GLN . 52300 1 48 128 GLY . 52300 1 49 129 TRP . 52300 1 50 130 VAL . 52300 1 51 131 PRO . 52300 1 52 132 SER . 52300 1 53 133 ASN . 52300 1 54 134 TYR . 52300 1 55 135 ILE . 52300 1 56 136 THR . 52300 1 57 137 PRO . 52300 1 58 138 VAL . 52300 1 59 139 ASN . 52300 1 60 140 SER . 52300 1 61 141 LEU . 52300 1 62 142 GLU . 52300 1 63 143 LYS . 52300 1 64 144 HIS . 52300 1 65 145 SER . 52300 1 66 146 TRP . 52300 1 67 147 TYR . 52300 1 68 148 HIS . 52300 1 69 149 GLY . 52300 1 70 150 PRO . 52300 1 71 151 VAL . 52300 1 72 152 SER . 52300 1 73 153 ARG . 52300 1 74 154 ASN . 52300 1 75 155 ALA . 52300 1 76 156 ALA . 52300 1 77 157 GLU . 52300 1 78 158 TYR . 52300 1 79 159 LEU . 52300 1 80 160 LEU . 52300 1 81 161 SER . 52300 1 82 162 SER . 52300 1 83 163 GLY . 52300 1 84 164 ILE . 52300 1 85 165 ASN . 52300 1 86 166 GLY . 52300 1 87 167 SER . 52300 1 88 168 PHE . 52300 1 89 169 LEU . 52300 1 90 170 VAL . 52300 1 91 171 ARG . 52300 1 92 172 GLU . 52300 1 93 173 SER . 52300 1 94 174 GLU . 52300 1 95 175 SER . 52300 1 96 176 SER . 52300 1 97 177 PRO . 52300 1 98 178 GLY . 52300 1 99 179 GLN . 52300 1 100 180 ARG . 52300 1 101 181 SER . 52300 1 102 182 ILE . 52300 1 103 183 SER . 52300 1 104 184 LEU . 52300 1 105 185 ARG . 52300 1 106 186 TYR . 52300 1 107 187 GLU . 52300 1 108 188 GLY . 52300 1 109 189 ARG . 52300 1 110 190 VAL . 52300 1 111 191 TYR . 52300 1 112 192 HIS . 52300 1 113 193 TYR . 52300 1 114 194 ARG . 52300 1 115 195 ILE . 52300 1 116 196 ASN . 52300 1 117 197 THR . 52300 1 118 198 ALA . 52300 1 119 199 SER . 52300 1 120 200 ASP . 52300 1 121 201 GLY . 52300 1 122 202 LYS . 52300 1 123 203 LEU . 52300 1 124 204 TYR . 52300 1 125 205 VAL . 52300 1 126 206 SER . 52300 1 127 207 SER . 52300 1 128 208 GLU . 52300 1 129 209 SER . 52300 1 130 210 ARG . 52300 1 131 211 PHE . 52300 1 132 212 ASN . 52300 1 133 213 THR . 52300 1 134 214 LEU . 52300 1 135 215 ALA . 52300 1 136 216 GLU . 52300 1 137 217 LEU . 52300 1 138 218 VAL . 52300 1 139 219 HIS . 52300 1 140 220 HIS . 52300 1 141 221 HIS . 52300 1 142 222 SER . 52300 1 143 223 THR . 52300 1 144 224 VAL . 52300 1 145 225 ALA . 52300 1 146 226 ASP . 52300 1 147 227 GLY . 52300 1 148 228 LEU . 52300 1 149 229 ILE . 52300 1 150 230 THR . 52300 1 151 231 THR . 52300 1 152 232 LEU . 52300 1 153 233 HIS . 52300 1 154 234 TYR . 52300 1 155 235 PRO . 52300 1 156 236 ALA . 52300 1 157 237 PRO . 52300 1 158 238 LYS . 52300 1 159 239 ARG . 52300 1 160 240 ASN . 52300 1 161 241 LYS . 52300 1 162 242 PRO . 52300 1 163 243 THR . 52300 1 164 244 VAL . 52300 1 165 245 TYR . 52300 1 166 246 GLY . 52300 1 167 247 VAL . 52300 1 168 248 SER . 52300 1 169 249 PRO . 52300 1 170 250 ASN . 52300 1 171 251 TYR . 52300 1 172 252 ASP . 52300 1 173 253 LYS . 52300 1 174 254 TRP . 52300 1 175 255 GLU . 52300 1 176 256 MET . 52300 1 177 257 GLU . 52300 1 178 258 ARG . 52300 1 179 259 THR . 52300 1 180 260 ASP . 52300 1 181 261 ILE . 52300 1 182 262 THR . 52300 1 183 263 MET . 52300 1 184 264 LYS . 52300 1 185 265 HIS . 52300 1 186 266 LYS . 52300 1 187 267 LEU . 52300 1 188 268 GLY . 52300 1 189 269 GLY . 52300 1 190 270 GLY . 52300 1 191 271 GLN . 52300 1 192 272 TYR . 52300 1 193 273 GLY . 52300 1 194 274 GLU . 52300 1 195 275 VAL . 52300 1 196 276 TYR . 52300 1 197 277 GLU . 52300 1 198 278 GLY . 52300 1 199 279 VAL . 52300 1 200 280 TRP . 52300 1 201 281 LYS . 52300 1 202 282 LYS . 52300 1 203 283 TYR . 52300 1 204 284 SER . 52300 1 205 285 LEU . 52300 1 206 286 THR . 52300 1 207 287 VAL . 52300 1 208 288 ALA . 52300 1 209 289 VAL . 52300 1 210 290 LYS . 52300 1 211 291 THR . 52300 1 212 292 LEU . 52300 1 213 293 LYS . 52300 1 214 294 GLU . 52300 1 215 295 ASP . 52300 1 216 296 THR . 52300 1 217 297 MET . 52300 1 218 298 GLU . 52300 1 219 299 VAL . 52300 1 220 300 GLU . 52300 1 221 301 GLU . 52300 1 222 302 PHE . 52300 1 223 303 LEU . 52300 1 224 304 LYS . 52300 1 225 305 GLU . 52300 1 226 306 ALA . 52300 1 227 307 ALA . 52300 1 228 308 VAL . 52300 1 229 309 MET . 52300 1 230 310 LYS . 52300 1 231 311 GLU . 52300 1 232 312 ILE . 52300 1 233 313 LYS . 52300 1 234 314 HIS . 52300 1 235 315 PRO . 52300 1 236 316 ASN . 52300 1 237 317 LEU . 52300 1 238 318 VAL . 52300 1 239 319 GLN . 52300 1 240 320 LEU . 52300 1 241 321 LEU . 52300 1 242 322 GLY . 52300 1 243 323 VAL . 52300 1 244 324 CYS . 52300 1 245 325 THR . 52300 1 246 326 ARG . 52300 1 247 327 GLU . 52300 1 248 328 PRO . 52300 1 249 329 PRO . 52300 1 250 330 PHE . 52300 1 251 331 TYR . 52300 1 252 332 ILE . 52300 1 253 333 ILE . 52300 1 254 334 THR . 52300 1 255 335 GLU . 52300 1 256 336 PHE . 52300 1 257 337 MET . 52300 1 258 338 THR . 52300 1 259 339 TYR . 52300 1 260 340 GLY . 52300 1 261 341 ASN . 52300 1 262 342 LEU . 52300 1 263 343 LEU . 52300 1 264 344 ASP . 52300 1 265 345 TYR . 52300 1 266 346 LEU . 52300 1 267 347 ARG . 52300 1 268 348 GLU . 52300 1 269 349 CYS . 52300 1 270 350 ASN . 52300 1 271 351 ARG . 52300 1 272 352 GLN . 52300 1 273 353 GLU . 52300 1 274 354 VAL . 52300 1 275 355 ASN . 52300 1 276 356 ALA . 52300 1 277 357 VAL . 52300 1 278 358 VAL . 52300 1 279 359 LEU . 52300 1 280 360 LEU . 52300 1 281 361 TYR . 52300 1 282 362 MET . 52300 1 283 363 ALA . 52300 1 284 364 THR . 52300 1 285 365 GLN . 52300 1 286 366 ILE . 52300 1 287 367 SER . 52300 1 288 368 SER . 52300 1 289 369 ALA . 52300 1 290 370 MET . 52300 1 291 371 GLU . 52300 1 292 372 TYR . 52300 1 293 373 LEU . 52300 1 294 374 GLU . 52300 1 295 375 LYS . 52300 1 296 376 LYS . 52300 1 297 377 ASN . 52300 1 298 378 PHE . 52300 1 299 379 ILE . 52300 1 300 380 HIS . 52300 1 301 381 ARG . 52300 1 302 382 ASP . 52300 1 303 383 LEU . 52300 1 304 384 ALA . 52300 1 305 385 ALA . 52300 1 306 386 ARG . 52300 1 307 387 ASN . 52300 1 308 388 CYS . 52300 1 309 389 LEU . 52300 1 310 390 VAL . 52300 1 311 391 GLY . 52300 1 312 392 GLU . 52300 1 313 393 ASN . 52300 1 314 394 HIS . 52300 1 315 395 LEU . 52300 1 316 396 VAL . 52300 1 317 397 LYS . 52300 1 318 398 VAL . 52300 1 319 399 ALA . 52300 1 320 400 ASP . 52300 1 321 401 PHE . 52300 1 322 402 GLY . 52300 1 323 403 LEU . 52300 1 324 404 SER . 52300 1 325 405 ARG . 52300 1 326 406 LEU . 52300 1 327 407 MET . 52300 1 328 408 THR . 52300 1 329 409 GLY . 52300 1 330 410 ASP . 52300 1 331 411 THR . 52300 1 332 412 TYR . 52300 1 333 413 THR . 52300 1 334 414 ALA . 52300 1 335 415 HIS . 52300 1 336 416 ALA . 52300 1 337 417 GLY . 52300 1 338 418 ALA . 52300 1 339 419 LYS . 52300 1 340 420 PHE . 52300 1 341 421 PRO . 52300 1 342 422 ILE . 52300 1 343 423 LYS . 52300 1 344 424 TRP . 52300 1 345 425 THR . 52300 1 346 426 ALA . 52300 1 347 427 PRO . 52300 1 348 428 GLU . 52300 1 349 429 SER . 52300 1 350 430 LEU . 52300 1 351 431 ALA . 52300 1 352 432 TYR . 52300 1 353 433 ASN . 52300 1 354 434 LYS . 52300 1 355 435 PHE . 52300 1 356 436 SER . 52300 1 357 437 ILE . 52300 1 358 438 LYS . 52300 1 359 439 SER . 52300 1 360 440 ASP . 52300 1 361 441 VAL . 52300 1 362 442 TRP . 52300 1 363 443 ALA . 52300 1 364 444 PHE . 52300 1 365 445 GLY . 52300 1 366 446 VAL . 52300 1 367 447 LEU . 52300 1 368 448 LEU . 52300 1 369 449 TRP . 52300 1 370 450 GLU . 52300 1 371 451 ILE . 52300 1 372 452 ALA . 52300 1 373 453 THR . 52300 1 374 454 TYR . 52300 1 375 455 GLY . 52300 1 376 456 MET . 52300 1 377 457 SER . 52300 1 378 458 PRO . 52300 1 379 459 TYR . 52300 1 380 460 PRO . 52300 1 381 461 GLY . 52300 1 382 462 ILE . 52300 1 383 463 ASP . 52300 1 384 464 LEU . 52300 1 385 465 SER . 52300 1 386 466 GLN . 52300 1 387 467 VAL . 52300 1 388 468 TYR . 52300 1 389 469 GLU . 52300 1 390 470 LEU . 52300 1 391 471 LEU . 52300 1 392 472 GLU . 52300 1 393 473 LYS . 52300 1 394 474 ASP . 52300 1 395 475 TYR . 52300 1 396 476 ARG . 52300 1 397 477 MET . 52300 1 398 478 GLU . 52300 1 399 479 ARG . 52300 1 400 480 PRO . 52300 1 401 481 GLU . 52300 1 402 482 GLY . 52300 1 403 483 CYS . 52300 1 404 484 PRO . 52300 1 405 485 GLU . 52300 1 406 486 LYS . 52300 1 407 487 VAL . 52300 1 408 488 TYR . 52300 1 409 489 GLU . 52300 1 410 490 LEU . 52300 1 411 491 MET . 52300 1 412 492 ARG . 52300 1 413 493 ALA . 52300 1 414 494 CYS . 52300 1 415 495 TRP . 52300 1 416 496 GLN . 52300 1 417 497 TRP . 52300 1 418 498 ASN . 52300 1 419 499 PRO . 52300 1 420 500 SER . 52300 1 421 501 ASP . 52300 1 422 502 ARG . 52300 1 423 503 PRO . 52300 1 424 504 SER . 52300 1 425 505 PHE . 52300 1 426 506 ALA . 52300 1 427 507 GLU . 52300 1 428 508 ILE . 52300 1 429 509 HIS . 52300 1 430 510 GLN . 52300 1 431 511 ALA . 52300 1 432 512 PHE . 52300 1 433 513 GLU . 52300 1 434 514 THR . 52300 1 435 515 MET . 52300 1 436 516 PHE . 52300 1 437 517 GLN . 52300 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 52300 1 . PRO 2 2 52300 1 . ASN 3 3 52300 1 . LEU 4 4 52300 1 . PHE 5 5 52300 1 . VAL 6 6 52300 1 . ALA 7 7 52300 1 . LEU 8 8 52300 1 . TYR 9 9 52300 1 . ASP 10 10 52300 1 . PHE 11 11 52300 1 . VAL 12 12 52300 1 . ALA 13 13 52300 1 . SER 14 14 52300 1 . GLY 15 15 52300 1 . ASP 16 16 52300 1 . ASN 17 17 52300 1 . THR 18 18 52300 1 . LEU 19 19 52300 1 . SER 20 20 52300 1 . ILE 21 21 52300 1 . THR 22 22 52300 1 . LYS 23 23 52300 1 . GLY 24 24 52300 1 . GLU 25 25 52300 1 . LYS 26 26 52300 1 . LEU 27 27 52300 1 . ARG 28 28 52300 1 . VAL 29 29 52300 1 . LEU 30 30 52300 1 . GLY 31 31 52300 1 . TYR 32 32 52300 1 . ASN 33 33 52300 1 . HIS 34 34 52300 1 . ASN 35 35 52300 1 . GLY 36 36 52300 1 . GLU 37 37 52300 1 . TRP 38 38 52300 1 . CYS 39 39 52300 1 . GLU 40 40 52300 1 . ALA 41 41 52300 1 . GLN 42 42 52300 1 . THR 43 43 52300 1 . LYS 44 44 52300 1 . ASN 45 45 52300 1 . GLY 46 46 52300 1 . GLN 47 47 52300 1 . GLY 48 48 52300 1 . TRP 49 49 52300 1 . VAL 50 50 52300 1 . PRO 51 51 52300 1 . SER 52 52 52300 1 . ASN 53 53 52300 1 . TYR 54 54 52300 1 . ILE 55 55 52300 1 . THR 56 56 52300 1 . PRO 57 57 52300 1 . VAL 58 58 52300 1 . ASN 59 59 52300 1 . SER 60 60 52300 1 . LEU 61 61 52300 1 . GLU 62 62 52300 1 . LYS 63 63 52300 1 . HIS 64 64 52300 1 . SER 65 65 52300 1 . TRP 66 66 52300 1 . TYR 67 67 52300 1 . HIS 68 68 52300 1 . GLY 69 69 52300 1 . PRO 70 70 52300 1 . VAL 71 71 52300 1 . SER 72 72 52300 1 . ARG 73 73 52300 1 . ASN 74 74 52300 1 . ALA 75 75 52300 1 . ALA 76 76 52300 1 . GLU 77 77 52300 1 . TYR 78 78 52300 1 . LEU 79 79 52300 1 . LEU 80 80 52300 1 . SER 81 81 52300 1 . SER 82 82 52300 1 . GLY 83 83 52300 1 . ILE 84 84 52300 1 . ASN 85 85 52300 1 . GLY 86 86 52300 1 . SER 87 87 52300 1 . PHE 88 88 52300 1 . LEU 89 89 52300 1 . VAL 90 90 52300 1 . ARG 91 91 52300 1 . GLU 92 92 52300 1 . SER 93 93 52300 1 . GLU 94 94 52300 1 . SER 95 95 52300 1 . SER 96 96 52300 1 . PRO 97 97 52300 1 . GLY 98 98 52300 1 . GLN 99 99 52300 1 . ARG 100 100 52300 1 . SER 101 101 52300 1 . ILE 102 102 52300 1 . SER 103 103 52300 1 . LEU 104 104 52300 1 . ARG 105 105 52300 1 . TYR 106 106 52300 1 . GLU 107 107 52300 1 . GLY 108 108 52300 1 . ARG 109 109 52300 1 . VAL 110 110 52300 1 . TYR 111 111 52300 1 . HIS 112 112 52300 1 . TYR 113 113 52300 1 . ARG 114 114 52300 1 . ILE 115 115 52300 1 . ASN 116 116 52300 1 . THR 117 117 52300 1 . ALA 118 118 52300 1 . SER 119 119 52300 1 . ASP 120 120 52300 1 . GLY 121 121 52300 1 . LYS 122 122 52300 1 . LEU 123 123 52300 1 . TYR 124 124 52300 1 . VAL 125 125 52300 1 . SER 126 126 52300 1 . SER 127 127 52300 1 . GLU 128 128 52300 1 . SER 129 129 52300 1 . ARG 130 130 52300 1 . PHE 131 131 52300 1 . ASN 132 132 52300 1 . THR 133 133 52300 1 . LEU 134 134 52300 1 . ALA 135 135 52300 1 . GLU 136 136 52300 1 . LEU 137 137 52300 1 . VAL 138 138 52300 1 . HIS 139 139 52300 1 . HIS 140 140 52300 1 . HIS 141 141 52300 1 . SER 142 142 52300 1 . THR 143 143 52300 1 . VAL 144 144 52300 1 . ALA 145 145 52300 1 . ASP 146 146 52300 1 . GLY 147 147 52300 1 . LEU 148 148 52300 1 . ILE 149 149 52300 1 . THR 150 150 52300 1 . THR 151 151 52300 1 . LEU 152 152 52300 1 . HIS 153 153 52300 1 . TYR 154 154 52300 1 . PRO 155 155 52300 1 . ALA 156 156 52300 1 . PRO 157 157 52300 1 . LYS 158 158 52300 1 . ARG 159 159 52300 1 . ASN 160 160 52300 1 . LYS 161 161 52300 1 . PRO 162 162 52300 1 . THR 163 163 52300 1 . VAL 164 164 52300 1 . TYR 165 165 52300 1 . GLY 166 166 52300 1 . VAL 167 167 52300 1 . SER 168 168 52300 1 . PRO 169 169 52300 1 . ASN 170 170 52300 1 . TYR 171 171 52300 1 . ASP 172 172 52300 1 . LYS 173 173 52300 1 . TRP 174 174 52300 1 . GLU 175 175 52300 1 . MET 176 176 52300 1 . GLU 177 177 52300 1 . ARG 178 178 52300 1 . THR 179 179 52300 1 . ASP 180 180 52300 1 . ILE 181 181 52300 1 . THR 182 182 52300 1 . MET 183 183 52300 1 . LYS 184 184 52300 1 . HIS 185 185 52300 1 . LYS 186 186 52300 1 . LEU 187 187 52300 1 . GLY 188 188 52300 1 . GLY 189 189 52300 1 . GLY 190 190 52300 1 . GLN 191 191 52300 1 . TYR 192 192 52300 1 . GLY 193 193 52300 1 . GLU 194 194 52300 1 . VAL 195 195 52300 1 . TYR 196 196 52300 1 . GLU 197 197 52300 1 . GLY 198 198 52300 1 . VAL 199 199 52300 1 . TRP 200 200 52300 1 . LYS 201 201 52300 1 . LYS 202 202 52300 1 . TYR 203 203 52300 1 . SER 204 204 52300 1 . LEU 205 205 52300 1 . THR 206 206 52300 1 . VAL 207 207 52300 1 . ALA 208 208 52300 1 . VAL 209 209 52300 1 . LYS 210 210 52300 1 . THR 211 211 52300 1 . LEU 212 212 52300 1 . LYS 213 213 52300 1 . GLU 214 214 52300 1 . ASP 215 215 52300 1 . THR 216 216 52300 1 . MET 217 217 52300 1 . GLU 218 218 52300 1 . VAL 219 219 52300 1 . GLU 220 220 52300 1 . GLU 221 221 52300 1 . PHE 222 222 52300 1 . LEU 223 223 52300 1 . LYS 224 224 52300 1 . GLU 225 225 52300 1 . ALA 226 226 52300 1 . ALA 227 227 52300 1 . VAL 228 228 52300 1 . MET 229 229 52300 1 . LYS 230 230 52300 1 . GLU 231 231 52300 1 . ILE 232 232 52300 1 . LYS 233 233 52300 1 . HIS 234 234 52300 1 . PRO 235 235 52300 1 . ASN 236 236 52300 1 . LEU 237 237 52300 1 . VAL 238 238 52300 1 . GLN 239 239 52300 1 . LEU 240 240 52300 1 . LEU 241 241 52300 1 . GLY 242 242 52300 1 . VAL 243 243 52300 1 . CYS 244 244 52300 1 . THR 245 245 52300 1 . ARG 246 246 52300 1 . GLU 247 247 52300 1 . PRO 248 248 52300 1 . PRO 249 249 52300 1 . PHE 250 250 52300 1 . TYR 251 251 52300 1 . ILE 252 252 52300 1 . ILE 253 253 52300 1 . THR 254 254 52300 1 . GLU 255 255 52300 1 . PHE 256 256 52300 1 . MET 257 257 52300 1 . THR 258 258 52300 1 . TYR 259 259 52300 1 . GLY 260 260 52300 1 . ASN 261 261 52300 1 . LEU 262 262 52300 1 . LEU 263 263 52300 1 . ASP 264 264 52300 1 . TYR 265 265 52300 1 . LEU 266 266 52300 1 . ARG 267 267 52300 1 . GLU 268 268 52300 1 . CYS 269 269 52300 1 . ASN 270 270 52300 1 . ARG 271 271 52300 1 . GLN 272 272 52300 1 . GLU 273 273 52300 1 . VAL 274 274 52300 1 . ASN 275 275 52300 1 . ALA 276 276 52300 1 . VAL 277 277 52300 1 . VAL 278 278 52300 1 . LEU 279 279 52300 1 . LEU 280 280 52300 1 . TYR 281 281 52300 1 . MET 282 282 52300 1 . ALA 283 283 52300 1 . THR 284 284 52300 1 . GLN 285 285 52300 1 . ILE 286 286 52300 1 . SER 287 287 52300 1 . SER 288 288 52300 1 . ALA 289 289 52300 1 . MET 290 290 52300 1 . GLU 291 291 52300 1 . TYR 292 292 52300 1 . LEU 293 293 52300 1 . GLU 294 294 52300 1 . LYS 295 295 52300 1 . LYS 296 296 52300 1 . ASN 297 297 52300 1 . PHE 298 298 52300 1 . ILE 299 299 52300 1 . HIS 300 300 52300 1 . ARG 301 301 52300 1 . ASP 302 302 52300 1 . LEU 303 303 52300 1 . ALA 304 304 52300 1 . ALA 305 305 52300 1 . ARG 306 306 52300 1 . ASN 307 307 52300 1 . CYS 308 308 52300 1 . LEU 309 309 52300 1 . VAL 310 310 52300 1 . GLY 311 311 52300 1 . GLU 312 312 52300 1 . ASN 313 313 52300 1 . HIS 314 314 52300 1 . LEU 315 315 52300 1 . VAL 316 316 52300 1 . LYS 317 317 52300 1 . VAL 318 318 52300 1 . ALA 319 319 52300 1 . ASP 320 320 52300 1 . PHE 321 321 52300 1 . GLY 322 322 52300 1 . LEU 323 323 52300 1 . SER 324 324 52300 1 . ARG 325 325 52300 1 . LEU 326 326 52300 1 . MET 327 327 52300 1 . THR 328 328 52300 1 . GLY 329 329 52300 1 . ASP 330 330 52300 1 . THR 331 331 52300 1 . TYR 332 332 52300 1 . THR 333 333 52300 1 . ALA 334 334 52300 1 . HIS 335 335 52300 1 . ALA 336 336 52300 1 . GLY 337 337 52300 1 . ALA 338 338 52300 1 . LYS 339 339 52300 1 . PHE 340 340 52300 1 . PRO 341 341 52300 1 . ILE 342 342 52300 1 . LYS 343 343 52300 1 . TRP 344 344 52300 1 . THR 345 345 52300 1 . ALA 346 346 52300 1 . PRO 347 347 52300 1 . GLU 348 348 52300 1 . SER 349 349 52300 1 . LEU 350 350 52300 1 . ALA 351 351 52300 1 . TYR 352 352 52300 1 . ASN 353 353 52300 1 . LYS 354 354 52300 1 . PHE 355 355 52300 1 . SER 356 356 52300 1 . ILE 357 357 52300 1 . LYS 358 358 52300 1 . SER 359 359 52300 1 . ASP 360 360 52300 1 . VAL 361 361 52300 1 . TRP 362 362 52300 1 . ALA 363 363 52300 1 . PHE 364 364 52300 1 . GLY 365 365 52300 1 . VAL 366 366 52300 1 . LEU 367 367 52300 1 . LEU 368 368 52300 1 . TRP 369 369 52300 1 . GLU 370 370 52300 1 . ILE 371 371 52300 1 . ALA 372 372 52300 1 . THR 373 373 52300 1 . TYR 374 374 52300 1 . GLY 375 375 52300 1 . MET 376 376 52300 1 . SER 377 377 52300 1 . PRO 378 378 52300 1 . TYR 379 379 52300 1 . PRO 380 380 52300 1 . GLY 381 381 52300 1 . ILE 382 382 52300 1 . ASP 383 383 52300 1 . LEU 384 384 52300 1 . SER 385 385 52300 1 . GLN 386 386 52300 1 . VAL 387 387 52300 1 . TYR 388 388 52300 1 . GLU 389 389 52300 1 . LEU 390 390 52300 1 . LEU 391 391 52300 1 . GLU 392 392 52300 1 . LYS 393 393 52300 1 . ASP 394 394 52300 1 . TYR 395 395 52300 1 . ARG 396 396 52300 1 . MET 397 397 52300 1 . GLU 398 398 52300 1 . ARG 399 399 52300 1 . PRO 400 400 52300 1 . GLU 401 401 52300 1 . GLY 402 402 52300 1 . CYS 403 403 52300 1 . PRO 404 404 52300 1 . GLU 405 405 52300 1 . LYS 406 406 52300 1 . VAL 407 407 52300 1 . TYR 408 408 52300 1 . GLU 409 409 52300 1 . LEU 410 410 52300 1 . MET 411 411 52300 1 . ARG 412 412 52300 1 . ALA 413 413 52300 1 . CYS 414 414 52300 1 . TRP 415 415 52300 1 . GLN 416 416 52300 1 . TRP 417 417 52300 1 . ASN 418 418 52300 1 . PRO 419 419 52300 1 . SER 420 420 52300 1 . ASP 421 421 52300 1 . ARG 422 422 52300 1 . PRO 423 423 52300 1 . SER 424 424 52300 1 . PHE 425 425 52300 1 . ALA 426 426 52300 1 . GLU 427 427 52300 1 . ILE 428 428 52300 1 . HIS 429 429 52300 1 . GLN 430 430 52300 1 . ALA 431 431 52300 1 . PHE 432 432 52300 1 . GLU 433 433 52300 1 . THR 434 434 52300 1 . MET 435 435 52300 1 . PHE 436 436 52300 1 . GLN 437 437 52300 1 stop_ save_ save_entity_STI _Entity.Sf_category entity _Entity.Sf_framecode entity_STI _Entity.Entry_ID 52300 _Entity.ID 2 _Entity.BMRB_code STI _Entity.Name entity_STI _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 STI _Entity.Nonpolymer_comp_label $chem_comp_STI _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 493.603 _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 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE BMRB 52300 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE BMRB 52300 2 STI 'Three letter code' 52300 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 STI $chem_comp_STI 52300 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 52300 _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 . 52300 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 52300 _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)' 52300 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_STI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_STI _Chem_comp.Entry_ID 52300 _Chem_comp.ID STI _Chem_comp.Provenance PDB _Chem_comp.Name 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code STI _Chem_comp.PDB_code STI _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 STI _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 37 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) ; _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 'STI-571; IMATINIB' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C29 H31 N7 O' _Chem_comp.Formula_weight 493.603 _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 1IEP _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 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 SMILES CACTVS 3.341 52300 STI CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 SMILES_CANONICAL CACTVS 3.341 52300 STI Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C SMILES 'OpenEye OEToolkits' 1.5.0 52300 STI Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52300 STI ; InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) ; InChI InChI 1.03 52300 STI KTUFNOKKBVMGRW-UHFFFAOYSA-N InChIKey InChI 1.03 52300 STI O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)c4ccc(cc4)CN5CCN(CC5)C SMILES ACDLabs 10.04 52300 STI 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 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52300 STI 4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide 'SYSTEMATIC NAME' ACDLabs 10.04 52300 STI 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 . . . . 16.356 . 100.406 . 50.614 . 2.740 -0.022 8.889 1 . 52300 STI C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 15.218 . 100.012 . 51.414 . 1.914 0.207 7.802 2 . 52300 STI C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.089 . 100.453 . 52.798 . 2.435 0.009 6.520 3 . 52300 STI C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 16.138 . 101.298 . 53.339 . 3.755 -0.413 6.387 4 . 52300 STI N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 17.220 . 101.660 . 52.543 . 4.505 -0.614 7.452 5 . 52300 STI C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 17.356 . 101.243 . 51.215 . 4.042 -0.436 8.674 6 . 52300 STI C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 13.928 . 100.078 . 53.673 . 1.593 0.241 5.321 7 . 52300 STI C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 12.723 . 99.470 . 53.173 . 2.131 0.848 4.183 8 . 52300 STI C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 11.704 . 99.172 . 54.114 . 1.308 1.042 3.088 9 . 52300 STI N10 N10 N10 N10 . N . . N 0 . . . 1 Y N . . . . 11.881 . 99.464 . 55.456 . 0.045 0.651 3.150 10 . 52300 STI C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 13.053 . 100.050 . 55.907 . -0.438 0.077 4.242 11 . 52300 STI N8 N8 N8 N8 . N . . N 0 . . . 1 Y N . . . . 14.046 . 100.345 . 55.023 . 0.313 -0.122 5.314 12 . 52300 STI N13 N13 N13 N13 . N . . N 0 . . . 1 N N . . . . 13.263 . 100.362 . 57.253 . -1.765 -0.317 4.266 13 . 52300 STI C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 12.302 . 100.109 . 58.246 . -2.541 -0.230 3.106 14 . 52300 STI C19 C19 C19 C19 . C . . N 0 . . . 1 Y N . . . . 11.195 . 101.040 . 58.488 . -3.901 0.040 3.198 15 . 52300 STI C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 10.251 . 100.722 . 59.524 . -4.669 0.126 2.052 16 . 52300 STI C17 C17 C17 C17 . C . . N 0 . . . 1 Y N . . . . 10.386 . 99.520 . 60.309 . -4.087 -0.056 0.812 17 . 52300 STI C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 11.456 . 98.610 . 60.086 . -2.728 -0.327 0.714 18 . 52300 STI C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 12.424 . 98.921 . 59.032 . -1.955 -0.419 1.862 19 . 52300 STI N21 N21 N21 N21 . N . . N 0 . . . 1 N N . . . . 11.516 . 97.436 . 60.923 . -2.140 -0.512 -0.541 20 . 52300 STI C22 C22 C22 C22 . C . . N 0 . . . 1 N N . . . . 12.446 . 96.415 . 60.910 . -2.547 0.228 -1.591 21 . 52300 STI C23 C23 C23 C23 . C . . N 0 . . . 1 Y N . . . . 12.472 . 95.442 . 62.042 . -1.994 -0.031 -2.937 22 . 52300 STI C25 C25 C25 C25 . C . . N 0 . . . 1 Y N . . . . 13.689 . 94.696 . 62.364 . -2.413 0.734 -4.027 23 . 52300 STI C26 C26 C26 C26 . C . . N 0 . . . 1 Y N . . . . 13.682 . 93.749 . 63.449 . -1.892 0.486 -5.280 24 . 52300 STI C27 C27 C27 C27 . C . . N 0 . . . 1 Y N . . . . 12.463 . 93.546 . 64.214 . -0.957 -0.517 -5.458 25 . 52300 STI C28 C28 C28 C28 . C . . N 0 . . . 1 Y N . . . . 11.274 . 94.301 . 63.879 . -0.542 -1.283 -4.384 26 . 52300 STI C29 C29 C29 C29 . C . . N 0 . . . 1 Y N . . . . 11.272 . 95.230 . 62.817 . -1.050 -1.042 -3.124 27 . 52300 STI C46 C46 C46 C46 . C . . N 0 . . . 1 N N . . . . 12.371 . 92.542 . 65.368 . -0.393 -0.781 -6.830 28 . 52300 STI N48 N48 N48 N48 . N . . N 0 . . . 1 N N . . . . 11.230 . 91.579 . 65.364 . 0.809 0.038 -7.032 29 . 52300 STI C53 C53 C53 C53 . C . . N 0 . . . 1 N N . . . . 11.214 . 90.778 . 64.093 . 1.306 -0.264 -8.379 30 . 52300 STI C52 C52 C52 C52 . C . . N 0 . . . 1 N N . . . . 10.031 . 89.776 . 64.067 . 2.629 0.463 -8.615 31 . 52300 STI N51 N51 N51 N51 . N . . N 0 . . . 1 N N . . . . 10.081 . 88.858 . 65.278 . 3.638 -0.027 -7.668 32 . 52300 STI C54 C54 C54 C54 . C . . N 0 . . . 1 N N . . . . 8.985 . 87.875 . 65.306 . 4.840 0.792 -7.870 33 . 52300 STI C50 C50 C50 C50 . C . . N 0 . . . 1 N N . . . . 10.070 . 89.659 . 66.572 . 3.141 0.276 -6.321 34 . 52300 STI C49 C49 C49 C49 . C . . N 0 . . . 1 N N . . . . 11.273 . 90.652 . 66.574 . 1.817 -0.452 -6.085 35 . 52300 STI O29 O29 O29 O29 . O . . N 0 . . . 1 N N . . . . 13.258 . 96.231 . 60.024 . -3.368 1.110 -1.431 36 . 52300 STI C20 C20 C20 C20 . C . . N 0 . . . 1 N N . . . . 10.986 . 102.351 . 57.694 . -4.539 0.240 4.548 37 . 52300 STI H11 H11 H11 1H1 . H . . N 0 . . . 1 N N . . . . 16.459 . 100.074 . 49.566 . 2.371 0.120 9.894 38 . 52300 STI H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 14.441 . 99.369 . 50.964 . 0.893 0.532 7.941 39 . 52300 STI H41 H41 H41 1H4 . H . . N 0 . . . 1 N N . . . . 16.112 . 101.672 . 54.376 . 4.171 -0.570 5.403 40 . 52300 STI H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 18.243 . 101.570 . 50.647 . 4.689 -0.616 9.519 41 . 52300 STI H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 12.584 . 99.239 . 52.103 . 3.166 1.157 4.159 42 . 52300 STI H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 10.756 . 98.704 . 53.796 . 1.692 1.508 2.193 43 . 52300 STI H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 13.506 . 101.351 . 57.305 . -2.157 -0.654 5.087 44 . 52300 STI H181 H181 H181 1H18 . H . . N 0 . . . 0 N N . . . . 9.411 . 101.410 . 59.719 . -5.725 0.336 2.126 45 . 52300 STI H171 H171 H171 1H17 . H . . N 0 . . . 0 N N . . . . 9.652 . 99.290 . 61.100 . -4.690 0.011 -0.080 46 . 52300 STI H151 H151 H151 1H15 . H . . N 0 . . . 0 N N . . . . 13.268 . 98.241 . 58.824 . -0.899 -0.630 1.788 47 . 52300 STI H211 H211 H211 1H21 . H . . N 0 . . . 0 N N . . . . 10.792 . 97.308 . 61.630 . -1.440 -1.173 -0.656 48 . 52300 STI H251 H251 H251 1H25 . H . . N 0 . . . 0 N N . . . . 14.616 . 94.848 . 61.786 . -3.142 1.518 -3.889 49 . 52300 STI H261 H261 H261 1H26 . H . . N 0 . . . 0 N N . . . . 14.599 . 93.186 . 63.691 . -2.216 1.077 -6.124 50 . 52300 STI H281 H281 H281 1H28 . H . . N 0 . . . 0 N N . . . . 10.340 . 94.164 . 64.450 . 0.187 -2.065 -4.530 51 . 52300 STI H291 H291 H291 1H29 . H . . N 0 . . . 0 N N . . . . 10.344 . 95.783 . 62.595 . -0.722 -1.638 -2.285 52 . 52300 STI H461 H461 H461 1H46 . H . . N 0 . . . 0 N N . . . . 13.328 . 91.975 . 65.438 . -1.137 -0.526 -7.585 53 . 52300 STI H462 H462 H462 2H46 . H . . N 0 . . . 0 N N . . . . 12.381 . 93.094 . 66.336 . -0.132 -1.836 -6.919 54 . 52300 STI H531 H531 H531 1H53 . H . . N 0 . . . 0 N N . . . . 11.208 . 91.438 . 63.194 . 0.574 0.063 -9.118 55 . 52300 STI H532 H532 H532 2H53 . H . . N 0 . . . 0 N N . . . . 12.188 . 90.263 . 63.923 . 1.460 -1.339 -8.475 56 . 52300 STI H521 H521 H521 1H52 . H . . N 0 . . . 0 N N . . . . 9.048 . 90.297 . 63.982 . 2.486 1.533 -8.470 57 . 52300 STI H522 H522 H522 2H52 . H . . N 0 . . . 0 N N . . . . 9.996 . 89.200 . 63.112 . 2.968 0.278 -9.635 58 . 52300 STI H541 H541 H541 1H54 . H . . N 0 . . . 0 N N . . . . 9.021 . 87.201 . 66.194 . 5.623 0.464 -7.185 59 . 52300 STI H542 H542 H542 2H54 . H . . N 0 . . . 0 N N . . . . 7.994 . 88.382 . 65.233 . 5.187 0.682 -8.897 60 . 52300 STI H543 H543 H543 3H54 . H . . N 0 . . . 0 N N . . . . 8.957 . 87.284 . 64.360 . 4.603 1.838 -7.676 61 . 52300 STI H501 H501 H501 1H50 . H . . N 0 . . . 0 N N . . . . 9.096 . 90.174 . 66.741 . 3.872 -0.052 -5.582 62 . 52300 STI H502 H502 H502 2H50 . H . . N 0 . . . 0 N N . . . . 10.061 . 89.004 . 67.474 . 2.986 1.350 -6.225 63 . 52300 STI H491 H491 H491 1H49 . H . . N 0 . . . 0 N N . . . . 12.247 . 90.113 . 66.642 . 1.478 -0.267 -5.065 64 . 52300 STI H492 H492 H492 2H49 . H . . N 0 . . . 0 N N . . . . 11.327 . 91.226 . 67.527 . 1.961 -1.522 -6.230 65 . 52300 STI H201 H201 H201 1H20 . H . . N 0 . . . 0 N N . . . . 10.144 . 103.058 . 57.878 . -4.890 -0.718 4.930 66 . 52300 STI H202 H202 H202 2H20 . H . . N 0 . . . 0 N N . . . . 11.931 . 102.936 . 57.771 . -3.807 0.661 5.237 67 . 52300 STI H203 H203 H203 3H20 . H . . N 0 . . . 0 N N . . . . 10.957 . 102.079 . 56.612 . -5.383 0.924 4.453 68 . 52300 STI 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 . DOUB C1 C6 Y N 1 . 52300 STI 2 . SING C1 C2 Y N 2 . 52300 STI 3 . SING C1 H11 N N 3 . 52300 STI 4 . SING C6 C5 Y N 4 . 52300 STI 5 . SING C6 H61 N N 5 . 52300 STI 6 . DOUB C5 C4 Y N 6 . 52300 STI 7 . SING C5 C7 Y N 7 . 52300 STI 8 . SING C4 N3 Y N 8 . 52300 STI 9 . SING C4 H41 N N 9 . 52300 STI 10 . DOUB N3 C2 Y N 10 . 52300 STI 11 . SING C2 H21 N N 11 . 52300 STI 12 . DOUB C7 C12 Y N 12 . 52300 STI 13 . SING C7 N8 Y N 13 . 52300 STI 14 . SING C12 C11 Y N 14 . 52300 STI 15 . SING C12 H121 N N 15 . 52300 STI 16 . DOUB C11 N10 Y N 16 . 52300 STI 17 . SING C11 H111 N N 17 . 52300 STI 18 . SING N10 C9 Y N 18 . 52300 STI 19 . DOUB C9 N8 Y N 19 . 52300 STI 20 . SING C9 N13 N N 20 . 52300 STI 21 . SING N13 C14 N N 21 . 52300 STI 22 . SING N13 H131 N N 22 . 52300 STI 23 . DOUB C14 C19 Y N 23 . 52300 STI 24 . SING C14 C15 Y N 24 . 52300 STI 25 . SING C19 C18 Y N 25 . 52300 STI 26 . SING C19 C20 N N 26 . 52300 STI 27 . DOUB C18 C17 Y N 27 . 52300 STI 28 . SING C18 H181 N N 28 . 52300 STI 29 . SING C17 C16 Y N 29 . 52300 STI 30 . SING C17 H171 N N 30 . 52300 STI 31 . DOUB C16 C15 Y N 31 . 52300 STI 32 . SING C16 N21 N N 32 . 52300 STI 33 . SING C15 H151 N N 33 . 52300 STI 34 . SING N21 C22 N N 34 . 52300 STI 35 . SING N21 H211 N N 35 . 52300 STI 36 . SING C22 C23 N N 36 . 52300 STI 37 . DOUB C22 O29 N N 37 . 52300 STI 38 . DOUB C23 C25 Y N 38 . 52300 STI 39 . SING C23 C29 Y N 39 . 52300 STI 40 . SING C25 C26 Y N 40 . 52300 STI 41 . SING C25 H251 N N 41 . 52300 STI 42 . DOUB C26 C27 Y N 42 . 52300 STI 43 . SING C26 H261 N N 43 . 52300 STI 44 . SING C27 C28 Y N 44 . 52300 STI 45 . SING C27 C46 N N 45 . 52300 STI 46 . DOUB C28 C29 Y N 46 . 52300 STI 47 . SING C28 H281 N N 47 . 52300 STI 48 . SING C29 H291 N N 48 . 52300 STI 49 . SING C46 N48 N N 49 . 52300 STI 50 . SING C46 H461 N N 50 . 52300 STI 51 . SING C46 H462 N N 51 . 52300 STI 52 . SING N48 C53 N N 52 . 52300 STI 53 . SING N48 C49 N N 53 . 52300 STI 54 . SING C53 C52 N N 54 . 52300 STI 55 . SING C53 H531 N N 55 . 52300 STI 56 . SING C53 H532 N N 56 . 52300 STI 57 . SING C52 N51 N N 57 . 52300 STI 58 . SING C52 H521 N N 58 . 52300 STI 59 . SING C52 H522 N N 59 . 52300 STI 60 . SING N51 C54 N N 60 . 52300 STI 61 . SING N51 C50 N N 61 . 52300 STI 62 . SING C54 H541 N N 62 . 52300 STI 63 . SING C54 H542 N N 63 . 52300 STI 64 . SING C54 H543 N N 64 . 52300 STI 65 . SING C50 C49 N N 65 . 52300 STI 66 . SING C50 H501 N N 66 . 52300 STI 67 . SING C50 H502 N N 67 . 52300 STI 68 . SING C49 H491 N N 68 . 52300 STI 69 . SING C49 H492 N N 69 . 52300 STI 70 . SING C20 H201 N N 70 . 52300 STI 71 . SING C20 H202 N N 71 . 52300 STI 72 . SING C20 H203 N N 72 . 52300 STI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52300 _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 83-517, isoform 1b)' '[U-99% 15N]' . . 1 $entity_1 . . 75 . . uM 3.8 . . . 52300 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 52300 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 52300 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52300 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 52300 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52300 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 52300 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 52300 1 9 imatinib 'natural abundance' . . 2 $entity_STI . . 225 . . uM 11.3 . . . 52300 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 52300 _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 52300 1 pressure 1 . atm 52300 1 temperature 303 . K 52300 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52300 _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 . 52300 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52300 _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 . 52300 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52300 _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' . 52300 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 52300 _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 52300 _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 . . . . . . . . . . . . . . . . . 52300 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' 199.zip . 'NMR experiment directory' . . 52300 1 1 '2D 1H-15N TROSY' 200.zip . 'NMR experiment directory' . ; subdirectory nmr_p has NMRPipe processing file and subdirectory add_files contains all Bruker list files and the pulse program. The experiments 199 and 200 were recorded identically and need to be added. ; 52300 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 52300 _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 . . . . . 52300 1 N 15 water protons . . . . ppm 4.76 internal indirect 0.101329118 . . . . . 52300 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 52300 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abl SH3SH2KD(aa 83-517) in complex with imatinib' _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' . . . 52300 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 . . 52300 1 2 $software_2 . . 52300 1 3 $software_3 . . 52300 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 6 6 VAL H H 1 9.462 . . 1 . . . . . 86 VAL H . 52300 1 2 . 1 . 1 6 6 VAL N N 15 117.549 . . 1 . . . . . 86 VAL N . 52300 1 3 . 1 . 1 7 7 ALA H H 1 8.409 . . 1 . . . . . 87 ALA H . 52300 1 4 . 1 . 1 7 7 ALA N N 15 127.207 . . 1 . . . . . 87 ALA N . 52300 1 5 . 1 . 1 8 8 LEU H H 1 9.421 . . 1 . . . . . 88 LEU H . 52300 1 6 . 1 . 1 8 8 LEU N N 15 127.192 . . 1 . . . . . 88 LEU N . 52300 1 7 . 1 . 1 9 9 TYR H H 1 6.964 . . 1 . . . . . 89 TYR H . 52300 1 8 . 1 . 1 9 9 TYR N N 15 112.578 . . 1 . . . . . 89 TYR N . 52300 1 9 . 1 . 1 10 10 ASP H H 1 8.184 . . 1 . . . . . 90 ASP H . 52300 1 10 . 1 . 1 10 10 ASP N N 15 117.822 . . 1 . . . . . 90 ASP N . 52300 1 11 . 1 . 1 11 11 PHE H H 1 8.847 . . 1 . . . . . 91 PHE H . 52300 1 12 . 1 . 1 11 11 PHE N N 15 122.685 . . 1 . . . . . 91 PHE N . 52300 1 13 . 1 . 1 12 12 VAL H H 1 7.867 . . 1 . . . . . 92 VAL H . 52300 1 14 . 1 . 1 12 12 VAL N N 15 129.362 . . 1 . . . . . 92 VAL N . 52300 1 15 . 1 . 1 13 13 ALA H H 1 8.274 . . 1 . . . . . 93 ALA H . 52300 1 16 . 1 . 1 13 13 ALA N N 15 130.153 . . 1 . . . . . 93 ALA N . 52300 1 17 . 1 . 1 18 18 THR H H 1 7.712 . . 1 . . . . . 98 THR H . 52300 1 18 . 1 . 1 18 18 THR N N 15 109.588 . . 1 . . . . . 98 THR N . 52300 1 19 . 1 . 1 19 19 LEU H H 1 8.213 . . 1 . . . . . 99 LEU H . 52300 1 20 . 1 . 1 19 19 LEU N N 15 126.101 . . 1 . . . . . 99 LEU N . 52300 1 21 . 1 . 1 20 20 SER H H 1 8.107 . . 1 . . . . . 100 SER H . 52300 1 22 . 1 . 1 20 20 SER N N 15 121.115 . . 1 . . . . . 100 SER N . 52300 1 23 . 1 . 1 21 21 ILE H H 1 8.986 . . 1 . . . . . 101 ILE H . 52300 1 24 . 1 . 1 21 21 ILE N N 15 117.943 . . 1 . . . . . 101 ILE N . 52300 1 25 . 1 . 1 22 22 THR H H 1 8.978 . . 1 . . . . . 102 THR H . 52300 1 26 . 1 . 1 22 22 THR N N 15 119.500 . . 1 . . . . . 102 THR N . 52300 1 27 . 1 . 1 23 23 LYS H H 1 8.897 . . 1 . . . . . 103 LYS H . 52300 1 28 . 1 . 1 23 23 LYS N N 15 124.982 . . 1 . . . . . 103 LYS N . 52300 1 29 . 1 . 1 24 24 GLY H H 1 8.902 . . 1 . . . . . 104 GLY H . 52300 1 30 . 1 . 1 24 24 GLY N N 15 115.308 . . 1 . . . . . 104 GLY N . 52300 1 31 . 1 . 1 25 25 GLU H H 1 8.412 . . 1 . . . . . 105 GLU H . 52300 1 32 . 1 . 1 25 25 GLU N N 15 124.158 . . 1 . . . . . 105 GLU N . 52300 1 33 . 1 . 1 26 26 LYS H H 1 8.292 . . 1 . . . . . 106 LYS H . 52300 1 34 . 1 . 1 26 26 LYS N N 15 122.541 . . 1 . . . . . 106 LYS N . 52300 1 35 . 1 . 1 27 27 LEU H H 1 9.048 . . 1 . . . . . 107 LEU H . 52300 1 36 . 1 . 1 27 27 LEU N N 15 120.011 . . 1 . . . . . 107 LEU N . 52300 1 37 . 1 . 1 28 28 ARG H H 1 8.314 . . 1 . . . . . 108 ARG H . 52300 1 38 . 1 . 1 28 28 ARG N N 15 120.882 . . 1 . . . . . 108 ARG N . 52300 1 39 . 1 . 1 29 29 VAL H H 1 8.511 . . 1 . . . . . 109 VAL H . 52300 1 40 . 1 . 1 29 29 VAL N N 15 125.058 . . 1 . . . . . 109 VAL N . 52300 1 41 . 1 . 1 30 30 LEU H H 1 9.220 . . 1 . . . . . 110 LEU H . 52300 1 42 . 1 . 1 30 30 LEU N N 15 129.079 . . 1 . . . . . 110 LEU N . 52300 1 43 . 1 . 1 31 31 GLY H H 1 6.946 . . 1 . . . . . 111 GLY H . 52300 1 44 . 1 . 1 31 31 GLY N N 15 106.061 . . 1 . . . . . 111 GLY N . 52300 1 45 . 1 . 1 32 32 TYR H H 1 8.721 . . 1 . . . . . 112 TYR H . 52300 1 46 . 1 . 1 32 32 TYR N N 15 117.597 . . 1 . . . . . 112 TYR N . 52300 1 47 . 1 . 1 33 33 ASN H H 1 8.864 . . 1 . . . . . 113 ASN H . 52300 1 48 . 1 . 1 33 33 ASN N N 15 120.766 . . 1 . . . . . 113 ASN N . 52300 1 49 . 1 . 1 34 34 HIS H H 1 8.808 . . 1 . . . . . 114 HIS H . 52300 1 50 . 1 . 1 34 34 HIS N N 15 120.580 . . 1 . . . . . 114 HIS N . 52300 1 51 . 1 . 1 35 35 ASN H H 1 6.338 . . 1 . . . . . 115 ASN H . 52300 1 52 . 1 . 1 35 35 ASN N N 15 113.875 . . 1 . . . . . 115 ASN N . 52300 1 53 . 1 . 1 36 36 GLY H H 1 7.584 . . 1 . . . . . 116 GLY H . 52300 1 54 . 1 . 1 36 36 GLY N N 15 108.137 . . 1 . . . . . 116 GLY N . 52300 1 55 . 1 . 1 37 37 GLU H H 1 8.407 . . 1 . . . . . 117 GLU H . 52300 1 56 . 1 . 1 37 37 GLU N N 15 122.546 . . 1 . . . . . 117 GLU N . 52300 1 57 . 1 . 1 38 38 TRP H H 1 8.345 . . 1 . . . . . 118 TRP H . 52300 1 58 . 1 . 1 38 38 TRP N N 15 119.701 . . 1 . . . . . 118 TRP N . 52300 1 59 . 1 . 1 39 39 CYS H H 1 9.683 . . 1 . . . . . 119 CYS H . 52300 1 60 . 1 . 1 39 39 CYS N N 15 118.382 . . 1 . . . . . 119 CYS N . 52300 1 61 . 1 . 1 40 40 GLU H H 1 8.043 . . 1 . . . . . 120 GLU H . 52300 1 62 . 1 . 1 40 40 GLU N N 15 128.374 . . 1 . . . . . 120 GLU N . 52300 1 63 . 1 . 1 41 41 ALA H H 1 8.985 . . 1 . . . . . 121 ALA H . 52300 1 64 . 1 . 1 41 41 ALA N N 15 131.010 . . 1 . . . . . 121 ALA N . 52300 1 65 . 1 . 1 42 42 GLN H H 1 8.732 . . 1 . . . . . 122 GLN H . 52300 1 66 . 1 . 1 42 42 GLN N N 15 117.712 . . 1 . . . . . 122 GLN N . 52300 1 67 . 1 . 1 43 43 THR H H 1 9.055 . . 1 . . . . . 123 THR H . 52300 1 68 . 1 . 1 43 43 THR N N 15 118.176 . . 1 . . . . . 123 THR N . 52300 1 69 . 1 . 1 45 45 ASN H H 1 8.200 . . 1 . . . . . 125 ASN H . 52300 1 70 . 1 . 1 45 45 ASN N N 15 114.380 . . 1 . . . . . 125 ASN N . 52300 1 71 . 1 . 1 46 46 GLY H H 1 7.459 . . 1 . . . . . 126 GLY H . 52300 1 72 . 1 . 1 46 46 GLY N N 15 108.785 . . 1 . . . . . 126 GLY N . 52300 1 73 . 1 . 1 47 47 GLN H H 1 8.219 . . 1 . . . . . 127 GLN H . 52300 1 74 . 1 . 1 47 47 GLN N N 15 120.022 . . 1 . . . . . 127 GLN N . 52300 1 75 . 1 . 1 48 48 GLY H H 1 8.661 . . 1 . . . . . 128 GLY H . 52300 1 76 . 1 . 1 48 48 GLY N N 15 112.630 . . 1 . . . . . 128 GLY N . 52300 1 77 . 1 . 1 49 49 TRP H H 1 8.852 . . 1 . . . . . 129 TRP H . 52300 1 78 . 1 . 1 49 49 TRP N N 15 121.589 . . 1 . . . . . 129 TRP N . 52300 1 79 . 1 . 1 50 50 VAL H H 1 9.629 . . 1 . . . . . 130 VAL H . 52300 1 80 . 1 . 1 50 50 VAL N N 15 116.339 . . 1 . . . . . 130 VAL N . 52300 1 81 . 1 . 1 53 53 ASN H H 1 8.308 . . 1 . . . . . 133 ASN H . 52300 1 82 . 1 . 1 53 53 ASN N N 15 114.199 . . 1 . . . . . 133 ASN N . 52300 1 83 . 1 . 1 54 54 TYR H H 1 7.829 . . 1 . . . . . 134 TYR H . 52300 1 84 . 1 . 1 54 54 TYR N N 15 119.394 . . 1 . . . . . 134 TYR N . 52300 1 85 . 1 . 1 55 55 ILE H H 1 7.342 . . 1 . . . . . 135 ILE H . 52300 1 86 . 1 . 1 55 55 ILE N N 15 112.218 . . 1 . . . . . 135 ILE N . 52300 1 87 . 1 . 1 56 56 THR H H 1 8.606 . . 1 . . . . . 136 THR H . 52300 1 88 . 1 . 1 56 56 THR N N 15 115.863 . . 1 . . . . . 136 THR N . 52300 1 89 . 1 . 1 66 66 TRP H H 1 6.386 . . 1 . . . . . 146 TRP H . 52300 1 90 . 1 . 1 66 66 TRP N N 15 111.094 . . 1 . . . . . 146 TRP N . 52300 1 91 . 1 . 1 67 67 TYR H H 1 7.533 . . 1 . . . . . 147 TYR H . 52300 1 92 . 1 . 1 67 67 TYR N N 15 124.050 . . 1 . . . . . 147 TYR N . 52300 1 93 . 1 . 1 68 68 HIS H H 1 8.818 . . 1 . . . . . 148 HIS H . 52300 1 94 . 1 . 1 68 68 HIS N N 15 127.621 . . 1 . . . . . 148 HIS N . 52300 1 95 . 1 . 1 69 69 GLY H H 1 5.808 . . 1 . . . . . 149 GLY H . 52300 1 96 . 1 . 1 69 69 GLY N N 15 105.810 . . 1 . . . . . 149 GLY N . 52300 1 97 . 1 . 1 71 71 VAL H H 1 8.049 . . 1 . . . . . 151 VAL H . 52300 1 98 . 1 . 1 71 71 VAL N N 15 127.034 . . 1 . . . . . 151 VAL N . 52300 1 99 . 1 . 1 72 72 SER H H 1 8.670 . . 1 . . . . . 152 SER H . 52300 1 100 . 1 . 1 72 72 SER N N 15 123.617 . . 1 . . . . . 152 SER N . 52300 1 101 . 1 . 1 75 75 ALA H H 1 8.176 . . 1 . . . . . 155 ALA H . 52300 1 102 . 1 . 1 75 75 ALA N N 15 125.079 . . 1 . . . . . 155 ALA N . 52300 1 103 . 1 . 1 77 77 GLU H H 1 7.945 . . 1 . . . . . 157 GLU H . 52300 1 104 . 1 . 1 77 77 GLU N N 15 116.066 . . 1 . . . . . 157 GLU N . 52300 1 105 . 1 . 1 86 86 GLY H H 1 9.283 . . 1 . . . . . 166 GLY H . 52300 1 106 . 1 . 1 86 86 GLY N N 15 109.618 . . 1 . . . . . 166 GLY N . 52300 1 107 . 1 . 1 88 88 PHE H H 1 8.769 . . 1 . . . . . 168 PHE H . 52300 1 108 . 1 . 1 88 88 PHE N N 15 121.152 . . 1 . . . . . 168 PHE N . 52300 1 109 . 1 . 1 89 89 LEU H H 1 9.016 . . 1 . . . . . 169 LEU H . 52300 1 110 . 1 . 1 89 89 LEU N N 15 114.806 . . 1 . . . . . 169 LEU N . 52300 1 111 . 1 . 1 90 90 VAL H H 1 9.235 . . 1 . . . . . 170 VAL H . 52300 1 112 . 1 . 1 90 90 VAL N N 15 121.281 . . 1 . . . . . 170 VAL N . 52300 1 113 . 1 . 1 91 91 ARG H H 1 9.133 . . 1 . . . . . 171 ARG H . 52300 1 114 . 1 . 1 91 91 ARG N N 15 123.243 . . 1 . . . . . 171 ARG N . 52300 1 115 . 1 . 1 99 99 GLN H H 1 8.030 . . 1 . . . . . 179 GLN H . 52300 1 116 . 1 . 1 99 99 GLN N N 15 121.764 . . 1 . . . . . 179 GLN N . 52300 1 117 . 1 . 1 100 100 ARG H H 1 9.128 . . 1 . . . . . 180 ARG H . 52300 1 118 . 1 . 1 100 100 ARG N N 15 126.531 . . 1 . . . . . 180 ARG N . 52300 1 119 . 1 . 1 101 101 SER H H 1 9.008 . . 1 . . . . . 181 SER H . 52300 1 120 . 1 . 1 101 101 SER N N 15 115.179 . . 1 . . . . . 181 SER N . 52300 1 121 . 1 . 1 102 102 ILE H H 1 9.485 . . 1 . . . . . 182 ILE H . 52300 1 122 . 1 . 1 102 102 ILE N N 15 123.001 . . 1 . . . . . 182 ILE N . 52300 1 123 . 1 . 1 103 103 SER H H 1 9.065 . . 1 . . . . . 183 SER H . 52300 1 124 . 1 . 1 103 103 SER N N 15 124.604 . . 1 . . . . . 183 SER N . 52300 1 125 . 1 . 1 104 104 LEU H H 1 9.300 . . 1 . . . . . 184 LEU H . 52300 1 126 . 1 . 1 104 104 LEU N N 15 127.475 . . 1 . . . . . 184 LEU N . 52300 1 127 . 1 . 1 105 105 ARG H H 1 9.197 . . 1 . . . . . 185 ARG H . 52300 1 128 . 1 . 1 105 105 ARG N N 15 127.756 . . 1 . . . . . 185 ARG N . 52300 1 129 . 1 . 1 106 106 TYR H H 1 9.426 . . 1 . . . . . 186 TYR H . 52300 1 130 . 1 . 1 106 106 TYR N N 15 126.077 . . 1 . . . . . 186 TYR N . 52300 1 131 . 1 . 1 107 107 GLU H H 1 9.323 . . 1 . . . . . 187 GLU H . 52300 1 132 . 1 . 1 107 107 GLU N N 15 128.990 . . 1 . . . . . 187 GLU N . 52300 1 133 . 1 . 1 108 108 GLY H H 1 8.397 . . 1 . . . . . 188 GLY H . 52300 1 134 . 1 . 1 108 108 GLY N N 15 103.259 . . 1 . . . . . 188 GLY N . 52300 1 135 . 1 . 1 109 109 ARG H H 1 7.781 . . 1 . . . . . 189 ARG H . 52300 1 136 . 1 . 1 109 109 ARG N N 15 120.852 . . 1 . . . . . 189 ARG N . 52300 1 137 . 1 . 1 111 111 TYR H H 1 9.394 . . 1 . . . . . 191 TYR H . 52300 1 138 . 1 . 1 111 111 TYR N N 15 129.377 . . 1 . . . . . 191 TYR N . 52300 1 139 . 1 . 1 112 112 HIS H H 1 8.352 . . 1 . . . . . 192 HIS H . 52300 1 140 . 1 . 1 112 112 HIS N N 15 120.808 . . 1 . . . . . 192 HIS N . 52300 1 141 . 1 . 1 113 113 TYR H H 1 9.658 . . 1 . . . . . 193 TYR H . 52300 1 142 . 1 . 1 113 113 TYR N N 15 122.267 . . 1 . . . . . 193 TYR N . 52300 1 143 . 1 . 1 114 114 ARG H H 1 8.765 . . 1 . . . . . 194 ARG H . 52300 1 144 . 1 . 1 114 114 ARG N N 15 125.652 . . 1 . . . . . 194 ARG N . 52300 1 145 . 1 . 1 115 115 ILE H H 1 8.282 . . 1 . . . . . 195 ILE H . 52300 1 146 . 1 . 1 115 115 ILE N N 15 123.392 . . 1 . . . . . 195 ILE N . 52300 1 147 . 1 . 1 116 116 ASN H H 1 8.728 . . 1 . . . . . 196 ASN H . 52300 1 148 . 1 . 1 116 116 ASN N N 15 129.037 . . 1 . . . . . 196 ASN N . 52300 1 149 . 1 . 1 117 117 THR H H 1 8.302 . . 1 . . . . . 197 THR H . 52300 1 150 . 1 . 1 117 117 THR N N 15 114.487 . . 1 . . . . . 197 THR N . 52300 1 151 . 1 . 1 118 118 ALA H H 1 9.664 . . 1 . . . . . 198 ALA H . 52300 1 152 . 1 . 1 118 118 ALA N N 15 130.138 . . 1 . . . . . 198 ALA N . 52300 1 153 . 1 . 1 120 120 ASP H H 1 7.832 . . 1 . . . . . 200 ASP H . 52300 1 154 . 1 . 1 120 120 ASP N N 15 118.615 . . 1 . . . . . 200 ASP N . 52300 1 155 . 1 . 1 121 121 GLY H H 1 8.123 . . 1 . . . . . 201 GLY H . 52300 1 156 . 1 . 1 121 121 GLY N N 15 108.599 . . 1 . . . . . 201 GLY N . 52300 1 157 . 1 . 1 122 122 LYS H H 1 7.503 . . 1 . . . . . 202 LYS H . 52300 1 158 . 1 . 1 122 122 LYS N N 15 119.740 . . 1 . . . . . 202 LYS N . 52300 1 159 . 1 . 1 123 123 LEU H H 1 9.180 . . 1 . . . . . 203 LEU H . 52300 1 160 . 1 . 1 123 123 LEU N N 15 120.254 . . 1 . . . . . 203 LEU N . 52300 1 161 . 1 . 1 124 124 TYR H H 1 8.678 . . 1 . . . . . 204 TYR H . 52300 1 162 . 1 . 1 124 124 TYR N N 15 114.941 . . 1 . . . . . 204 TYR N . 52300 1 163 . 1 . 1 125 125 VAL H H 1 10.155 . . 1 . . . . . 205 VAL H . 52300 1 164 . 1 . 1 125 125 VAL N N 15 121.864 . . 1 . . . . . 205 VAL N . 52300 1 165 . 1 . 1 126 126 SER H H 1 9.210 . . 1 . . . . . 206 SER H . 52300 1 166 . 1 . 1 126 126 SER N N 15 118.175 . . 1 . . . . . 206 SER N . 52300 1 167 . 1 . 1 128 128 GLU H H 1 8.410 . . 1 . . . . . 208 GLU H . 52300 1 168 . 1 . 1 128 128 GLU N N 15 117.185 . . 1 . . . . . 208 GLU N . 52300 1 169 . 1 . 1 129 129 SER H H 1 7.773 . . 1 . . . . . 209 SER H . 52300 1 170 . 1 . 1 129 129 SER N N 15 119.105 . . 1 . . . . . 209 SER N . 52300 1 171 . 1 . 1 130 130 ARG H H 1 7.577 . . 1 . . . . . 210 ARG H . 52300 1 172 . 1 . 1 130 130 ARG N N 15 120.499 . . 1 . . . . . 210 ARG N . 52300 1 173 . 1 . 1 131 131 PHE H H 1 9.106 . . 1 . . . . . 211 PHE H . 52300 1 174 . 1 . 1 131 131 PHE N N 15 118.489 . . 1 . . . . . 211 PHE N . 52300 1 175 . 1 . 1 133 133 THR H H 1 7.396 . . 1 . . . . . 213 THR H . 52300 1 176 . 1 . 1 133 133 THR N N 15 105.266 . . 1 . . . . . 213 THR N . 52300 1 177 . 1 . 1 134 134 LEU H H 1 9.127 . . 1 . . . . . 214 LEU H . 52300 1 178 . 1 . 1 134 134 LEU N N 15 124.013 . . 1 . . . . . 214 LEU N . 52300 1 179 . 1 . 1 135 135 ALA H H 1 8.884 . . 1 . . . . . 215 ALA H . 52300 1 180 . 1 . 1 135 135 ALA N N 15 120.370 . . 1 . . . . . 215 ALA N . 52300 1 181 . 1 . 1 136 136 GLU H H 1 7.538 . . 1 . . . . . 216 GLU H . 52300 1 182 . 1 . 1 136 136 GLU N N 15 117.828 . . 1 . . . . . 216 GLU N . 52300 1 183 . 1 . 1 137 137 LEU H H 1 7.176 . . 1 . . . . . 217 LEU H . 52300 1 184 . 1 . 1 137 137 LEU N N 15 123.908 . . 1 . . . . . 217 LEU N . 52300 1 185 . 1 . 1 138 138 VAL H H 1 8.075 . . 1 . . . . . 218 VAL H . 52300 1 186 . 1 . 1 138 138 VAL N N 15 120.143 . . 1 . . . . . 218 VAL N . 52300 1 187 . 1 . 1 139 139 HIS H H 1 7.888 . . 1 . . . . . 219 HIS H . 52300 1 188 . 1 . 1 139 139 HIS N N 15 119.127 . . 1 . . . . . 219 HIS N . 52300 1 189 . 1 . 1 140 140 HIS H H 1 7.896 . . 1 . . . . . 220 HIS H . 52300 1 190 . 1 . 1 140 140 HIS N N 15 121.233 . . 1 . . . . . 220 HIS N . 52300 1 191 . 1 . 1 141 141 HIS H H 1 7.704 . . 1 . . . . . 221 HIS H . 52300 1 192 . 1 . 1 141 141 HIS N N 15 116.049 . . 1 . . . . . 221 HIS N . 52300 1 193 . 1 . 1 142 142 SER H H 1 7.545 . . 1 . . . . . 222 SER H . 52300 1 194 . 1 . 1 142 142 SER N N 15 116.026 . . 1 . . . . . 222 SER N . 52300 1 195 . 1 . 1 143 143 THR H H 1 7.395 . . 1 . . . . . 223 THR H . 52300 1 196 . 1 . 1 143 143 THR N N 15 114.559 . . 1 . . . . . 223 THR N . 52300 1 197 . 1 . 1 144 144 VAL H H 1 7.619 . . 1 . . . . . 224 VAL H . 52300 1 198 . 1 . 1 144 144 VAL N N 15 121.491 . . 1 . . . . . 224 VAL N . 52300 1 199 . 1 . 1 145 145 ALA H H 1 8.241 . . 1 . . . . . 225 ALA H . 52300 1 200 . 1 . 1 145 145 ALA N N 15 128.269 . . 1 . . . . . 225 ALA N . 52300 1 201 . 1 . 1 146 146 ASP H H 1 8.338 . . 1 . . . . . 226 ASP H . 52300 1 202 . 1 . 1 146 146 ASP N N 15 116.828 . . 1 . . . . . 226 ASP N . 52300 1 203 . 1 . 1 147 147 GLY H H 1 8.188 . . 1 . . . . . 227 GLY H . 52300 1 204 . 1 . 1 147 147 GLY N N 15 105.965 . . 1 . . . . . 227 GLY N . 52300 1 205 . 1 . 1 148 148 LEU H H 1 7.252 . . 1 . . . . . 228 LEU H . 52300 1 206 . 1 . 1 148 148 LEU N N 15 120.275 . . 1 . . . . . 228 LEU N . 52300 1 207 . 1 . 1 149 149 ILE H H 1 7.086 . . 1 . . . . . 229 ILE H . 52300 1 208 . 1 . 1 149 149 ILE N N 15 118.808 . . 1 . . . . . 229 ILE N . 52300 1 209 . 1 . 1 150 150 THR H H 1 6.754 . . 1 . . . . . 230 THR H . 52300 1 210 . 1 . 1 150 150 THR N N 15 111.676 . . 1 . . . . . 230 THR N . 52300 1 211 . 1 . 1 151 151 THR H H 1 7.249 . . 1 . . . . . 231 THR H . 52300 1 212 . 1 . 1 151 151 THR N N 15 107.047 . . 1 . . . . . 231 THR N . 52300 1 213 . 1 . 1 152 152 LEU H H 1 7.529 . . 1 . . . . . 232 LEU H . 52300 1 214 . 1 . 1 152 152 LEU N N 15 118.276 . . 1 . . . . . 232 LEU N . 52300 1 215 . 1 . 1 153 153 HIS H H 1 8.367 . . 1 . . . . . 233 HIS H . 52300 1 216 . 1 . 1 153 153 HIS N N 15 123.655 . . 1 . . . . . 233 HIS N . 52300 1 217 . 1 . 1 156 156 ALA H H 1 8.732 . . 1 . . . . . 236 ALA H . 52300 1 218 . 1 . 1 156 156 ALA N N 15 130.524 . . 1 . . . . . 236 ALA N . 52300 1 219 . 1 . 1 175 175 GLU H H 1 7.427 . . 1 . . . . . 255 GLU H . 52300 1 220 . 1 . 1 175 175 GLU N N 15 120.648 . . 1 . . . . . 255 GLU N . 52300 1 221 . 1 . 1 178 178 ARG H H 1 9.142 . . 1 . . . . . 258 ARG H . 52300 1 222 . 1 . 1 178 178 ARG N N 15 126.734 . . 1 . . . . . 258 ARG N . 52300 1 223 . 1 . 1 180 180 ASP H H 1 7.958 . . 1 . . . . . 260 ASP H . 52300 1 224 . 1 . 1 180 180 ASP N N 15 121.548 . . 1 . . . . . 260 ASP N . 52300 1 225 . 1 . 1 181 181 ILE H H 1 7.657 . . 1 . . . . . 261 ILE H . 52300 1 226 . 1 . 1 181 181 ILE N N 15 120.093 . . 1 . . . . . 261 ILE N . 52300 1 227 . 1 . 1 182 182 THR H H 1 8.969 . . 1 . . . . . 262 THR H . 52300 1 228 . 1 . 1 182 182 THR N N 15 124.416 . . 1 . . . . . 262 THR N . 52300 1 229 . 1 . 1 183 183 MET H H 1 8.783 . . 1 . . . . . 263 MET H . 52300 1 230 . 1 . 1 183 183 MET N N 15 127.640 . . 1 . . . . . 263 MET N . 52300 1 231 . 1 . 1 184 184 LYS H H 1 8.789 . . 1 . . . . . 264 LYS H . 52300 1 232 . 1 . 1 184 184 LYS N N 15 125.166 . . 1 . . . . . 264 LYS N . 52300 1 233 . 1 . 1 185 185 HIS H H 1 7.250 . . 1 . . . . . 265 HIS H . 52300 1 234 . 1 . 1 185 185 HIS N N 15 115.394 . . 1 . . . . . 265 HIS N . 52300 1 235 . 1 . 1 187 187 LEU H H 1 9.070 . . 1 . . . . . 267 LEU H . 52300 1 236 . 1 . 1 187 187 LEU N N 15 128.006 . . 1 . . . . . 267 LEU N . 52300 1 237 . 1 . 1 190 190 GLY H H 1 7.543 . . 1 . . . . . 270 GLY H . 52300 1 238 . 1 . 1 190 190 GLY N N 15 104.750 . . 1 . . . . . 270 GLY N . 52300 1 239 . 1 . 1 191 191 GLN H H 1 7.449 . . 1 . . . . . 271 GLN H . 52300 1 240 . 1 . 1 191 191 GLN N N 15 120.255 . . 1 . . . . . 271 GLN N . 52300 1 241 . 1 . 1 192 192 TYR H H 1 8.235 . . 1 . . . . . 272 TYR H . 52300 1 242 . 1 . 1 192 192 TYR N N 15 115.276 . . 1 . . . . . 272 TYR N . 52300 1 243 . 1 . 1 193 193 GLY H H 1 7.636 . . 1 . . . . . 273 GLY H . 52300 1 244 . 1 . 1 193 193 GLY N N 15 107.826 . . 1 . . . . . 273 GLY N . 52300 1 245 . 1 . 1 195 195 VAL H H 1 7.606 . . 1 . . . . . 275 VAL H . 52300 1 246 . 1 . 1 195 195 VAL N N 15 121.914 . . 1 . . . . . 275 VAL N . 52300 1 247 . 1 . 1 196 196 TYR H H 1 9.403 . . 1 . . . . . 276 TYR H . 52300 1 248 . 1 . 1 196 196 TYR N N 15 127.064 . . 1 . . . . . 276 TYR N . 52300 1 249 . 1 . 1 197 197 GLU H H 1 8.399 . . 1 . . . . . 277 GLU H . 52300 1 250 . 1 . 1 197 197 GLU N N 15 123.062 . . 1 . . . . . 277 GLU N . 52300 1 251 . 1 . 1 198 198 GLY H H 1 8.767 . . 1 . . . . . 278 GLY H . 52300 1 252 . 1 . 1 198 198 GLY N N 15 114.013 . . 1 . . . . . 278 GLY N . 52300 1 253 . 1 . 1 199 199 VAL H H 1 8.651 . . 1 . . . . . 279 VAL H . 52300 1 254 . 1 . 1 199 199 VAL N N 15 118.357 . . 1 . . . . . 279 VAL N . 52300 1 255 . 1 . 1 201 201 LYS H H 1 8.793 . . 1 . . . . . 281 LYS H . 52300 1 256 . 1 . 1 201 201 LYS N N 15 129.255 . . 1 . . . . . 281 LYS N . 52300 1 257 . 1 . 1 203 203 TYR H H 1 5.981 . . 1 . . . . . 283 TYR H . 52300 1 258 . 1 . 1 203 203 TYR N N 15 112.512 . . 1 . . . . . 283 TYR N . 52300 1 259 . 1 . 1 204 204 SER H H 1 7.770 . . 1 . . . . . 284 SER H . 52300 1 260 . 1 . 1 204 204 SER N N 15 115.684 . . 1 . . . . . 284 SER N . 52300 1 261 . 1 . 1 205 205 LEU H H 1 7.124 . . 1 . . . . . 285 LEU H . 52300 1 262 . 1 . 1 205 205 LEU N N 15 120.051 . . 1 . . . . . 285 LEU N . 52300 1 263 . 1 . 1 206 206 THR H H 1 8.905 . . 1 . . . . . 286 THR H . 52300 1 264 . 1 . 1 206 206 THR N N 15 126.317 . . 1 . . . . . 286 THR N . 52300 1 265 . 1 . 1 207 207 VAL H H 1 8.619 . . 1 . . . . . 287 VAL H . 52300 1 266 . 1 . 1 207 207 VAL N N 15 119.672 . . 1 . . . . . 287 VAL N . 52300 1 267 . 1 . 1 208 208 ALA H H 1 8.442 . . 1 . . . . . 288 ALA H . 52300 1 268 . 1 . 1 208 208 ALA N N 15 123.863 . . 1 . . . . . 288 ALA N . 52300 1 269 . 1 . 1 209 209 VAL H H 1 8.933 . . 1 . . . . . 289 VAL H . 52300 1 270 . 1 . 1 209 209 VAL N N 15 120.913 . . 1 . . . . . 289 VAL N . 52300 1 271 . 1 . 1 210 210 LYS H H 1 9.672 . . 1 . . . . . 290 LYS H . 52300 1 272 . 1 . 1 210 210 LYS N N 15 130.925 . . 1 . . . . . 290 LYS N . 52300 1 273 . 1 . 1 211 211 THR H H 1 8.619 . . 1 . . . . . 291 THR H . 52300 1 274 . 1 . 1 211 211 THR N N 15 119.871 . . 1 . . . . . 291 THR N . 52300 1 275 . 1 . 1 212 212 LEU H H 1 8.066 . . 1 . . . . . 292 LEU H . 52300 1 276 . 1 . 1 212 212 LEU N N 15 124.549 . . 1 . . . . . 292 LEU N . 52300 1 277 . 1 . 1 215 215 ASP H H 1 8.442 . . 1 . . . . . 295 ASP H . 52300 1 278 . 1 . 1 215 215 ASP N N 15 117.908 . . 1 . . . . . 295 ASP N . 52300 1 279 . 1 . 1 216 216 THR H H 1 7.646 . . 1 . . . . . 296 THR H . 52300 1 280 . 1 . 1 216 216 THR N N 15 112.028 . . 1 . . . . . 296 THR N . 52300 1 281 . 1 . 1 219 219 VAL H H 1 8.286 . . 1 . . . . . 299 VAL H . 52300 1 282 . 1 . 1 219 219 VAL N N 15 123.031 . . 1 . . . . . 299 VAL N . 52300 1 283 . 1 . 1 220 220 GLU H H 1 8.652 . . 1 . . . . . 300 GLU H . 52300 1 284 . 1 . 1 220 220 GLU N N 15 119.923 . . 1 . . . . . 300 GLU N . 52300 1 285 . 1 . 1 222 222 PHE H H 1 7.980 . . 1 . . . . . 302 PHE H . 52300 1 286 . 1 . 1 222 222 PHE N N 15 125.027 . . 1 . . . . . 302 PHE N . 52300 1 287 . 1 . 1 223 223 LEU H H 1 8.450 . . 1 . . . . . 303 LEU H . 52300 1 288 . 1 . 1 223 223 LEU N N 15 117.310 . . 1 . . . . . 303 LEU N . 52300 1 289 . 1 . 1 224 224 LYS H H 1 8.066 . . 1 . . . . . 304 LYS H . 52300 1 290 . 1 . 1 224 224 LYS N N 15 122.610 . . 1 . . . . . 304 LYS N . 52300 1 291 . 1 . 1 225 225 GLU H H 1 7.711 . . 1 . . . . . 305 GLU H . 52300 1 292 . 1 . 1 225 225 GLU N N 15 122.581 . . 1 . . . . . 305 GLU N . 52300 1 293 . 1 . 1 226 226 ALA H H 1 7.592 . . 1 . . . . . 306 ALA H . 52300 1 294 . 1 . 1 226 226 ALA N N 15 120.225 . . 1 . . . . . 306 ALA N . 52300 1 295 . 1 . 1 227 227 ALA H H 1 7.513 . . 1 . . . . . 307 ALA H . 52300 1 296 . 1 . 1 227 227 ALA N N 15 116.860 . . 1 . . . . . 307 ALA N . 52300 1 297 . 1 . 1 228 228 VAL H H 1 7.928 . . 1 . . . . . 308 VAL H . 52300 1 298 . 1 . 1 228 228 VAL N N 15 119.528 . . 1 . . . . . 308 VAL N . 52300 1 299 . 1 . 1 229 229 MET H H 1 7.801 . . 1 . . . . . 309 MET H . 52300 1 300 . 1 . 1 229 229 MET N N 15 118.594 . . 1 . . . . . 309 MET N . 52300 1 301 . 1 . 1 230 230 LYS H H 1 7.215 . . 1 . . . . . 310 LYS H . 52300 1 302 . 1 . 1 230 230 LYS N N 15 117.346 . . 1 . . . . . 310 LYS N . 52300 1 303 . 1 . 1 231 231 GLU H H 1 7.332 . . 1 . . . . . 311 GLU H . 52300 1 304 . 1 . 1 231 231 GLU N N 15 115.720 . . 1 . . . . . 311 GLU N . 52300 1 305 . 1 . 1 232 232 ILE H H 1 7.133 . . 1 . . . . . 312 ILE H . 52300 1 306 . 1 . 1 232 232 ILE N N 15 118.422 . . 1 . . . . . 312 ILE N . 52300 1 307 . 1 . 1 233 233 LYS H H 1 8.157 . . 1 . . . . . 313 LYS H . 52300 1 308 . 1 . 1 233 233 LYS N N 15 128.541 . . 1 . . . . . 313 LYS N . 52300 1 309 . 1 . 1 234 234 HIS H H 1 8.418 . . 1 . . . . . 314 HIS H . 52300 1 310 . 1 . 1 234 234 HIS N N 15 126.884 . . 1 . . . . . 314 HIS N . 52300 1 311 . 1 . 1 236 236 ASN H H 1 11.114 . . 1 . . . . . 316 ASN H . 52300 1 312 . 1 . 1 236 236 ASN N N 15 116.664 . . 1 . . . . . 316 ASN N . 52300 1 313 . 1 . 1 237 237 LEU H H 1 7.817 . . 1 . . . . . 317 LEU H . 52300 1 314 . 1 . 1 237 237 LEU N N 15 121.895 . . 1 . . . . . 317 LEU N . 52300 1 315 . 1 . 1 238 238 VAL H H 1 7.631 . . 1 . . . . . 318 VAL H . 52300 1 316 . 1 . 1 238 238 VAL N N 15 122.786 . . 1 . . . . . 318 VAL N . 52300 1 317 . 1 . 1 239 239 GLN H H 1 9.216 . . 1 . . . . . 319 GLN H . 52300 1 318 . 1 . 1 239 239 GLN N N 15 127.867 . . 1 . . . . . 319 GLN N . 52300 1 319 . 1 . 1 240 240 LEU H H 1 8.364 . . 1 . . . . . 320 LEU H . 52300 1 320 . 1 . 1 240 240 LEU N N 15 128.169 . . 1 . . . . . 320 LEU N . 52300 1 321 . 1 . 1 241 241 LEU H H 1 9.374 . . 1 . . . . . 321 LEU H . 52300 1 322 . 1 . 1 241 241 LEU N N 15 126.649 . . 1 . . . . . 321 LEU N . 52300 1 323 . 1 . 1 242 242 GLY H H 1 7.741 . . 1 . . . . . 322 GLY H . 52300 1 324 . 1 . 1 242 242 GLY N N 15 103.910 . . 1 . . . . . 322 GLY N . 52300 1 325 . 1 . 1 243 243 VAL H H 1 8.523 . . 1 . . . . . 323 VAL H . 52300 1 326 . 1 . 1 243 243 VAL N N 15 111.300 . . 1 . . . . . 323 VAL N . 52300 1 327 . 1 . 1 244 244 CYS H H 1 8.841 . . 1 . . . . . 324 CYS H . 52300 1 328 . 1 . 1 244 244 CYS N N 15 119.482 . . 1 . . . . . 324 CYS N . 52300 1 329 . 1 . 1 247 247 GLU H H 1 7.505 . . 1 . . . . . 327 GLU H . 52300 1 330 . 1 . 1 247 247 GLU N N 15 114.803 . . 1 . . . . . 327 GLU N . 52300 1 331 . 1 . 1 250 250 PHE H H 1 8.303 . . 1 . . . . . 330 PHE H . 52300 1 332 . 1 . 1 250 250 PHE N N 15 123.964 . . 1 . . . . . 330 PHE N . 52300 1 333 . 1 . 1 251 251 TYR H H 1 8.962 . . 1 . . . . . 331 TYR H . 52300 1 334 . 1 . 1 251 251 TYR N N 15 118.384 . . 1 . . . . . 331 TYR N . 52300 1 335 . 1 . 1 252 252 ILE H H 1 9.100 . . 1 . . . . . 332 ILE H . 52300 1 336 . 1 . 1 252 252 ILE N N 15 121.100 . . 1 . . . . . 332 ILE N . 52300 1 337 . 1 . 1 253 253 ILE H H 1 8.675 . . 1 . . . . . 333 ILE H . 52300 1 338 . 1 . 1 253 253 ILE N N 15 127.895 . . 1 . . . . . 333 ILE N . 52300 1 339 . 1 . 1 254 254 THR H H 1 9.488 . . 1 . . . . . 334 THR H . 52300 1 340 . 1 . 1 254 254 THR N N 15 118.240 . . 1 . . . . . 334 THR N . 52300 1 341 . 1 . 1 256 256 PHE H H 1 8.755 . . 1 . . . . . 336 PHE H . 52300 1 342 . 1 . 1 256 256 PHE N N 15 122.502 . . 1 . . . . . 336 PHE N . 52300 1 343 . 1 . 1 257 257 MET H H 1 10.060 . . 1 . . . . . 337 MET H . 52300 1 344 . 1 . 1 257 257 MET N N 15 130.738 . . 1 . . . . . 337 MET N . 52300 1 345 . 1 . 1 259 259 TYR H H 1 7.905 . . 1 . . . . . 339 TYR H . 52300 1 346 . 1 . 1 259 259 TYR N N 15 116.254 . . 1 . . . . . 339 TYR N . 52300 1 347 . 1 . 1 260 260 GLY H H 1 7.483 . . 1 . . . . . 340 GLY H . 52300 1 348 . 1 . 1 260 260 GLY N N 15 106.012 . . 1 . . . . . 340 GLY N . 52300 1 349 . 1 . 1 261 261 ASN H H 1 8.070 . . 1 . . . . . 341 ASN H . 52300 1 350 . 1 . 1 261 261 ASN N N 15 118.267 . . 1 . . . . . 341 ASN N . 52300 1 351 . 1 . 1 262 262 LEU H H 1 8.640 . . 1 . . . . . 342 LEU H . 52300 1 352 . 1 . 1 262 262 LEU N N 15 122.244 . . 1 . . . . . 342 LEU N . 52300 1 353 . 1 . 1 263 263 LEU H H 1 7.250 . . 1 . . . . . 343 LEU H . 52300 1 354 . 1 . 1 263 263 LEU N N 15 120.892 . . 1 . . . . . 343 LEU N . 52300 1 355 . 1 . 1 264 264 ASP H H 1 8.037 . . 1 . . . . . 344 ASP H . 52300 1 356 . 1 . 1 264 264 ASP N N 15 118.100 . . 1 . . . . . 344 ASP N . 52300 1 357 . 1 . 1 266 266 LEU H H 1 8.385 . . 1 . . . . . 346 LEU H . 52300 1 358 . 1 . 1 266 266 LEU N N 15 118.901 . . 1 . . . . . 346 LEU N . 52300 1 359 . 1 . 1 267 267 ARG H H 1 7.731 . . 1 . . . . . 347 ARG H . 52300 1 360 . 1 . 1 267 267 ARG N N 15 116.123 . . 1 . . . . . 347 ARG N . 52300 1 361 . 1 . 1 268 268 GLU H H 1 7.474 . . 1 . . . . . 348 GLU H . 52300 1 362 . 1 . 1 268 268 GLU N N 15 115.733 . . 1 . . . . . 348 GLU N . 52300 1 363 . 1 . 1 269 269 CYS H H 1 7.223 . . 1 . . . . . 349 CYS H . 52300 1 364 . 1 . 1 269 269 CYS N N 15 117.600 . . 1 . . . . . 349 CYS N . 52300 1 365 . 1 . 1 270 270 ASN H H 1 8.525 . . 1 . . . . . 350 ASN H . 52300 1 366 . 1 . 1 270 270 ASN N N 15 119.082 . . 1 . . . . . 350 ASN N . 52300 1 367 . 1 . 1 271 271 ARG H H 1 8.810 . . 1 . . . . . 351 ARG H . 52300 1 368 . 1 . 1 271 271 ARG N N 15 127.982 . . 1 . . . . . 351 ARG N . 52300 1 369 . 1 . 1 272 272 GLN H H 1 7.997 . . 1 . . . . . 352 GLN H . 52300 1 370 . 1 . 1 272 272 GLN N N 15 116.289 . . 1 . . . . . 352 GLN N . 52300 1 371 . 1 . 1 273 273 GLU H H 1 7.139 . . 1 . . . . . 353 GLU H . 52300 1 372 . 1 . 1 273 273 GLU N N 15 118.817 . . 1 . . . . . 353 GLU N . 52300 1 373 . 1 . 1 281 281 TYR H H 1 8.476 . . 1 . . . . . 361 TYR H . 52300 1 374 . 1 . 1 281 281 TYR N N 15 124.934 . . 1 . . . . . 361 TYR N . 52300 1 375 . 1 . 1 292 292 TYR H H 1 7.427 . . 1 . . . . . 372 TYR H . 52300 1 376 . 1 . 1 292 292 TYR N N 15 122.162 . . 1 . . . . . 372 TYR N . 52300 1 377 . 1 . 1 295 295 LYS H H 1 8.233 . . 1 . . . . . 375 LYS H . 52300 1 378 . 1 . 1 295 295 LYS N N 15 122.224 . . 1 . . . . . 375 LYS N . 52300 1 379 . 1 . 1 296 296 LYS H H 1 7.479 . . 1 . . . . . 376 LYS H . 52300 1 380 . 1 . 1 296 296 LYS N N 15 118.380 . . 1 . . . . . 376 LYS N . 52300 1 381 . 1 . 1 297 297 ASN H H 1 7.846 . . 1 . . . . . 377 ASN H . 52300 1 382 . 1 . 1 297 297 ASN N N 15 114.213 . . 1 . . . . . 377 ASN N . 52300 1 383 . 1 . 1 298 298 PHE H H 1 8.147 . . 1 . . . . . 378 PHE H . 52300 1 384 . 1 . 1 298 298 PHE N N 15 117.977 . . 1 . . . . . 378 PHE N . 52300 1 385 . 1 . 1 299 299 ILE H H 1 7.942 . . 1 . . . . . 379 ILE H . 52300 1 386 . 1 . 1 299 299 ILE N N 15 114.996 . . 1 . . . . . 379 ILE N . 52300 1 387 . 1 . 1 301 301 ARG H H 1 9.836 . . 1 . . . . . 381 ARG H . 52300 1 388 . 1 . 1 301 301 ARG N N 15 114.257 . . 1 . . . . . 381 ARG N . 52300 1 389 . 1 . 1 302 302 ASP H H 1 10.864 . . 1 . . . . . 382 ASP H . 52300 1 390 . 1 . 1 302 302 ASP N N 15 127.636 . . 1 . . . . . 382 ASP N . 52300 1 391 . 1 . 1 304 304 ALA H H 1 6.601 . . 1 . . . . . 384 ALA H . 52300 1 392 . 1 . 1 304 304 ALA N N 15 121.613 . . 1 . . . . . 384 ALA N . 52300 1 393 . 1 . 1 305 305 ALA H H 1 10.235 . . 1 . . . . . 385 ALA H . 52300 1 394 . 1 . 1 305 305 ALA N N 15 130.050 . . 1 . . . . . 385 ALA N . 52300 1 395 . 1 . 1 306 306 ARG H H 1 9.534 . . 1 . . . . . 386 ARG H . 52300 1 396 . 1 . 1 306 306 ARG N N 15 114.621 . . 1 . . . . . 386 ARG N . 52300 1 397 . 1 . 1 307 307 ASN H H 1 7.287 . . 1 . . . . . 387 ASN H . 52300 1 398 . 1 . 1 307 307 ASN N N 15 118.284 . . 1 . . . . . 387 ASN N . 52300 1 399 . 1 . 1 308 308 CYS H H 1 7.480 . . 1 . . . . . 388 CYS H . 52300 1 400 . 1 . 1 308 308 CYS N N 15 113.791 . . 1 . . . . . 388 CYS N . 52300 1 401 . 1 . 1 309 309 LEU H H 1 9.270 . . 1 . . . . . 389 LEU H . 52300 1 402 . 1 . 1 309 309 LEU N N 15 123.281 . . 1 . . . . . 389 LEU N . 52300 1 403 . 1 . 1 310 310 VAL H H 1 8.322 . . 1 . . . . . 390 VAL H . 52300 1 404 . 1 . 1 310 310 VAL N N 15 119.361 . . 1 . . . . . 390 VAL N . 52300 1 405 . 1 . 1 311 311 GLY H H 1 9.256 . . 1 . . . . . 391 GLY H . 52300 1 406 . 1 . 1 311 311 GLY N N 15 115.925 . . 1 . . . . . 391 GLY N . 52300 1 407 . 1 . 1 315 315 LEU H H 1 6.556 . . 1 . . . . . 395 LEU H . 52300 1 408 . 1 . 1 315 315 LEU N N 15 120.192 . . 1 . . . . . 395 LEU N . 52300 1 409 . 1 . 1 316 316 VAL H H 1 8.284 . . 1 . . . . . 396 VAL H . 52300 1 410 . 1 . 1 316 316 VAL N N 15 125.654 . . 1 . . . . . 396 VAL N . 52300 1 411 . 1 . 1 317 317 LYS H H 1 8.533 . . 1 . . . . . 397 LYS H . 52300 1 412 . 1 . 1 317 317 LYS N N 15 121.107 . . 1 . . . . . 397 LYS N . 52300 1 413 . 1 . 1 318 318 VAL H H 1 8.794 . . 1 . . . . . 398 VAL H . 52300 1 414 . 1 . 1 318 318 VAL N N 15 124.930 . . 1 . . . . . 398 VAL N . 52300 1 415 . 1 . 1 319 319 ALA H H 1 8.318 . . 1 . . . . . 399 ALA H . 52300 1 416 . 1 . 1 319 319 ALA N N 15 131.295 . . 1 . . . . . 399 ALA N . 52300 1 417 . 1 . 1 320 320 ASP H H 1 7.337 . . 1 . . . . . 400 ASP H . 52300 1 418 . 1 . 1 320 320 ASP N N 15 116.664 . . 1 . . . . . 400 ASP N . 52300 1 419 . 1 . 1 321 321 PHE H H 1 7.731 . . 1 . . . . . 401 PHE H . 52300 1 420 . 1 . 1 321 321 PHE N N 15 123.177 . . 1 . . . . . 401 PHE N . 52300 1 421 . 1 . 1 322 322 GLY H H 1 8.302 . . 1 . . . . . 402 GLY H . 52300 1 422 . 1 . 1 322 322 GLY N N 15 111.081 . . 1 . . . . . 402 GLY N . 52300 1 423 . 1 . 1 324 324 SER H H 1 8.073 . . 1 . . . . . 404 SER H . 52300 1 424 . 1 . 1 324 324 SER N N 15 115.446 . . 1 . . . . . 404 SER N . 52300 1 425 . 1 . 1 331 331 THR H H 1 8.112 . . 1 . . . . . 411 THR H . 52300 1 426 . 1 . 1 331 331 THR N N 15 117.463 . . 1 . . . . . 411 THR N . 52300 1 427 . 1 . 1 337 337 GLY H H 1 8.351 . . 1 . . . . . 417 GLY H . 52300 1 428 . 1 . 1 337 337 GLY N N 15 107.575 . . 1 . . . . . 417 GLY N . 52300 1 429 . 1 . 1 338 338 ALA H H 1 8.057 . . 1 . . . . . 418 ALA H . 52300 1 430 . 1 . 1 338 338 ALA N N 15 125.397 . . 1 . . . . . 418 ALA N . 52300 1 431 . 1 . 1 339 339 LYS H H 1 7.974 . . 1 . . . . . 419 LYS H . 52300 1 432 . 1 . 1 339 339 LYS N N 15 120.029 . . 1 . . . . . 419 LYS N . 52300 1 433 . 1 . 1 345 345 THR H H 1 7.442 . . 1 . . . . . 425 THR H . 52300 1 434 . 1 . 1 345 345 THR N N 15 117.016 . . 1 . . . . . 425 THR N . 52300 1 435 . 1 . 1 346 346 ALA H H 1 8.473 . . 1 . . . . . 426 ALA H . 52300 1 436 . 1 . 1 346 346 ALA N N 15 129.903 . . 1 . . . . . 426 ALA N . 52300 1 437 . 1 . 1 348 348 GLU H H 1 9.669 . . 1 . . . . . 428 GLU H . 52300 1 438 . 1 . 1 348 348 GLU N N 15 117.458 . . 1 . . . . . 428 GLU N . 52300 1 439 . 1 . 1 349 349 SER H H 1 7.001 . . 1 . . . . . 429 SER H . 52300 1 440 . 1 . 1 349 349 SER N N 15 122.976 . . 1 . . . . . 429 SER N . 52300 1 441 . 1 . 1 351 351 ALA H H 1 8.020 . . 1 . . . . . 431 ALA H . 52300 1 442 . 1 . 1 351 351 ALA N N 15 117.591 . . 1 . . . . . 431 ALA N . 52300 1 443 . 1 . 1 352 352 TYR H H 1 6.952 . . 1 . . . . . 432 TYR H . 52300 1 444 . 1 . 1 352 352 TYR N N 15 111.877 . . 1 . . . . . 432 TYR N . 52300 1 445 . 1 . 1 354 354 LYS H H 1 6.929 . . 1 . . . . . 434 LYS H . 52300 1 446 . 1 . 1 354 354 LYS N N 15 117.522 . . 1 . . . . . 434 LYS N . 52300 1 447 . 1 . 1 355 355 PHE H H 1 8.685 . . 1 . . . . . 435 PHE H . 52300 1 448 . 1 . 1 355 355 PHE N N 15 124.315 . . 1 . . . . . 435 PHE N . 52300 1 449 . 1 . 1 356 356 SER H H 1 9.748 . . 1 . . . . . 436 SER H . 52300 1 450 . 1 . 1 356 356 SER N N 15 118.203 . . 1 . . . . . 436 SER N . 52300 1 451 . 1 . 1 358 358 LYS H H 1 7.899 . . 1 . . . . . 438 LYS H . 52300 1 452 . 1 . 1 358 358 LYS N N 15 115.880 . . 1 . . . . . 438 LYS N . 52300 1 453 . 1 . 1 360 360 ASP H H 1 7.760 . . 1 . . . . . 440 ASP H . 52300 1 454 . 1 . 1 360 360 ASP N N 15 127.816 . . 1 . . . . . 440 ASP N . 52300 1 455 . 1 . 1 361 361 VAL H H 1 8.139 . . 1 . . . . . 441 VAL H . 52300 1 456 . 1 . 1 361 361 VAL N N 15 123.598 . . 1 . . . . . 441 VAL N . 52300 1 457 . 1 . 1 363 363 ALA H H 1 7.990 . . 1 . . . . . 443 ALA H . 52300 1 458 . 1 . 1 363 363 ALA N N 15 122.423 . . 1 . . . . . 443 ALA N . 52300 1 459 . 1 . 1 364 364 PHE H H 1 9.509 . . 1 . . . . . 444 PHE H . 52300 1 460 . 1 . 1 364 364 PHE N N 15 120.524 . . 1 . . . . . 444 PHE N . 52300 1 461 . 1 . 1 366 366 VAL H H 1 7.821 . . 1 . . . . . 446 VAL H . 52300 1 462 . 1 . 1 366 366 VAL N N 15 120.453 . . 1 . . . . . 446 VAL N . 52300 1 463 . 1 . 1 367 367 LEU H H 1 9.200 . . 1 . . . . . 447 LEU H . 52300 1 464 . 1 . 1 367 367 LEU N N 15 125.534 . . 1 . . . . . 447 LEU N . 52300 1 465 . 1 . 1 375 375 GLY H H 1 9.546 . . 1 . . . . . 455 GLY H . 52300 1 466 . 1 . 1 375 375 GLY N N 15 104.263 . . 1 . . . . . 455 GLY N . 52300 1 467 . 1 . 1 376 376 MET H H 1 7.527 . . 1 . . . . . 456 MET H . 52300 1 468 . 1 . 1 376 376 MET N N 15 120.981 . . 1 . . . . . 456 MET N . 52300 1 469 . 1 . 1 377 377 SER H H 1 8.302 . . 1 . . . . . 457 SER H . 52300 1 470 . 1 . 1 377 377 SER N N 15 117.995 . . 1 . . . . . 457 SER N . 52300 1 471 . 1 . 1 379 379 TYR H H 1 7.043 . . 1 . . . . . 459 TYR H . 52300 1 472 . 1 . 1 379 379 TYR N N 15 115.130 . . 1 . . . . . 459 TYR N . 52300 1 473 . 1 . 1 382 382 ILE H H 1 7.381 . . 1 . . . . . 462 ILE H . 52300 1 474 . 1 . 1 382 382 ILE N N 15 120.610 . . 1 . . . . . 462 ILE N . 52300 1 475 . 1 . 1 383 383 ASP H H 1 8.541 . . 1 . . . . . 463 ASP H . 52300 1 476 . 1 . 1 383 383 ASP N N 15 128.302 . . 1 . . . . . 463 ASP N . 52300 1 477 . 1 . 1 384 384 LEU H H 1 8.521 . . 1 . . . . . 464 LEU H . 52300 1 478 . 1 . 1 384 384 LEU N N 15 125.909 . . 1 . . . . . 464 LEU N . 52300 1 479 . 1 . 1 385 385 SER H H 1 8.451 . . 1 . . . . . 465 SER H . 52300 1 480 . 1 . 1 385 385 SER N N 15 112.827 . . 1 . . . . . 465 SER N . 52300 1 481 . 1 . 1 386 386 GLN H H 1 7.867 . . 1 . . . . . 466 GLN H . 52300 1 482 . 1 . 1 386 386 GLN N N 15 120.344 . . 1 . . . . . 466 GLN N . 52300 1 483 . 1 . 1 387 387 VAL H H 1 6.839 . . 1 . . . . . 467 VAL H . 52300 1 484 . 1 . 1 387 387 VAL N N 15 119.385 . . 1 . . . . . 467 VAL N . 52300 1 485 . 1 . 1 388 388 TYR H H 1 8.636 . . 1 . . . . . 468 TYR H . 52300 1 486 . 1 . 1 388 388 TYR N N 15 119.871 . . 1 . . . . . 468 TYR N . 52300 1 487 . 1 . 1 389 389 GLU H H 1 8.191 . . 1 . . . . . 469 GLU H . 52300 1 488 . 1 . 1 389 389 GLU N N 15 117.943 . . 1 . . . . . 469 GLU N . 52300 1 489 . 1 . 1 390 390 LEU H H 1 7.707 . . 1 . . . . . 470 LEU H . 52300 1 490 . 1 . 1 390 390 LEU N N 15 119.600 . . 1 . . . . . 470 LEU N . 52300 1 491 . 1 . 1 391 391 LEU H H 1 8.453 . . 1 . . . . . 471 LEU H . 52300 1 492 . 1 . 1 391 391 LEU N N 15 121.198 . . 1 . . . . . 471 LEU N . 52300 1 493 . 1 . 1 392 392 GLU H H 1 8.556 . . 1 . . . . . 472 GLU H . 52300 1 494 . 1 . 1 392 392 GLU N N 15 123.088 . . 1 . . . . . 472 GLU N . 52300 1 495 . 1 . 1 393 393 LYS H H 1 7.199 . . 1 . . . . . 473 LYS H . 52300 1 496 . 1 . 1 393 393 LYS N N 15 118.760 . . 1 . . . . . 473 LYS N . 52300 1 497 . 1 . 1 394 394 ASP H H 1 7.672 . . 1 . . . . . 474 ASP H . 52300 1 498 . 1 . 1 394 394 ASP N N 15 113.273 . . 1 . . . . . 474 ASP N . 52300 1 499 . 1 . 1 395 395 TYR H H 1 8.078 . . 1 . . . . . 475 TYR H . 52300 1 500 . 1 . 1 395 395 TYR N N 15 121.515 . . 1 . . . . . 475 TYR N . 52300 1 501 . 1 . 1 396 396 ARG H H 1 6.830 . . 1 . . . . . 476 ARG H . 52300 1 502 . 1 . 1 396 396 ARG N N 15 125.853 . . 1 . . . . . 476 ARG N . 52300 1 503 . 1 . 1 398 398 GLU H H 1 8.501 . . 1 . . . . . 478 GLU H . 52300 1 504 . 1 . 1 398 398 GLU N N 15 120.838 . . 1 . . . . . 478 GLU N . 52300 1 505 . 1 . 1 399 399 ARG H H 1 8.217 . . 1 . . . . . 479 ARG H . 52300 1 506 . 1 . 1 399 399 ARG N N 15 125.020 . . 1 . . . . . 479 ARG N . 52300 1 507 . 1 . 1 408 408 TYR H H 1 7.761 . . 1 . . . . . 488 TYR H . 52300 1 508 . 1 . 1 408 408 TYR N N 15 121.981 . . 1 . . . . . 488 TYR N . 52300 1 509 . 1 . 1 410 410 LEU H H 1 6.957 . . 1 . . . . . 490 LEU H . 52300 1 510 . 1 . 1 410 410 LEU N N 15 121.649 . . 1 . . . . . 490 LEU N . 52300 1 511 . 1 . 1 413 413 ALA H H 1 7.574 . . 1 . . . . . 493 ALA H . 52300 1 512 . 1 . 1 413 413 ALA N N 15 124.768 . . 1 . . . . . 493 ALA N . 52300 1 513 . 1 . 1 414 414 CYS H H 1 7.375 . . 1 . . . . . 494 CYS H . 52300 1 514 . 1 . 1 414 414 CYS N N 15 116.547 . . 1 . . . . . 494 CYS N . 52300 1 515 . 1 . 1 415 415 TRP H H 1 6.725 . . 1 . . . . . 495 TRP H . 52300 1 516 . 1 . 1 415 415 TRP N N 15 112.848 . . 1 . . . . . 495 TRP N . 52300 1 517 . 1 . 1 416 416 GLN H H 1 6.887 . . 1 . . . . . 496 GLN H . 52300 1 518 . 1 . 1 416 416 GLN N N 15 119.745 . . 1 . . . . . 496 GLN N . 52300 1 519 . 1 . 1 417 417 TRP H H 1 9.517 . . 1 . . . . . 497 TRP H . 52300 1 520 . 1 . 1 417 417 TRP N N 15 126.022 . . 1 . . . . . 497 TRP N . 52300 1 521 . 1 . 1 418 418 ASN H H 1 8.894 . . 1 . . . . . 498 ASN H . 52300 1 522 . 1 . 1 418 418 ASN N N 15 116.949 . . 1 . . . . . 498 ASN N . 52300 1 523 . 1 . 1 420 420 SER H H 1 7.792 . . 1 . . . . . 500 SER H . 52300 1 524 . 1 . 1 420 420 SER N N 15 109.055 . . 1 . . . . . 500 SER N . 52300 1 525 . 1 . 1 421 421 ASP H H 1 7.746 . . 1 . . . . . 501 ASP H . 52300 1 526 . 1 . 1 421 421 ASP N N 15 119.624 . . 1 . . . . . 501 ASP N . 52300 1 527 . 1 . 1 422 422 ARG H H 1 7.276 . . 1 . . . . . 502 ARG H . 52300 1 528 . 1 . 1 422 422 ARG N N 15 120.914 . . 1 . . . . . 502 ARG N . 52300 1 529 . 1 . 1 424 424 SER H H 1 7.946 . . 1 . . . . . 504 SER H . 52300 1 530 . 1 . 1 424 424 SER N N 15 110.970 . . 1 . . . . . 504 SER N . 52300 1 531 . 1 . 1 425 425 PHE H H 1 11.221 . . 1 . . . . . 505 PHE H . 52300 1 532 . 1 . 1 425 425 PHE N N 15 122.831 . . 1 . . . . . 505 PHE N . 52300 1 533 . 1 . 1 427 427 GLU H H 1 7.803 . . 1 . . . . . 507 GLU H . 52300 1 534 . 1 . 1 427 427 GLU N N 15 119.792 . . 1 . . . . . 507 GLU N . 52300 1 stop_ save_