data_50031 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50031 _Entry.Title ; CDC25B-R482A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-04 _Entry.Accession_date 2019-10-04 _Entry.Last_release_date 2019-10-04 _Entry.Original_release_date 2019-10-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; CDC25B R482A mutant HSQC NMR assigned peaks. Spectrum was acquired in phosphate buffer (20mM NaH2PO4, 50mM NaCl, 5mM BMER, 2mM dithiotreitol, 5%D2O, pH = 6.7). ; _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 Andre Reis . . . . 50031 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50031 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 146 50031 '1H chemical shifts' 146 50031 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 2 . . 2020-03-12 2019-10-04 update BMRB 'update entry citation' 50031 1 . . 2019-10-29 2019-10-04 original author 'original release' 50031 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50030 'CDC25B; wild type' 50031 BMRB 50032 'CDC25B; R544A mutant' 50031 BMRB 50033 'CDC25B; W550A mutant' 50031 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50031 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31738549 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Combining free energy simulations and NMR chemical-shift perturbation to identify transient cation-pi contacts in proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Chem. Inf. Model.' _Citation.Journal_name_full 'Journal of chemical information and modeling' _Citation.Journal_volume 60 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1549-960X _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 890 _Citation.Page_last 897 _Citation.Year 2020 _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 Andre Reis . . . . 50031 1 2 Raphael Sayegh . . . . 50031 1 3 Sandro Marana S. R. . . 50031 1 4 Guilherme Arantes G. M. . . 50031 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50031 _Assembly.ID 1 _Assembly.Name CDC25B-R482A _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CDC25B-R482A 1 $entity_1 . . yes native no no . . . 50031 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50031 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMEFQSDHRELIGDYSKAF LLQTVDGKHQDLKYISPETM VALLTGKFSNIVDKFVIVDC RYPYEYEGGHIKTAVNLPLE RDAESFLLKSPIAPCSLDKR VILIFHCEFSSERGPAMCRF IRERDRAVNDYPSLYYPEMY ILKGGYKEFFPQHPNFCEPQ DYRPMNHEAFKDELKTFRLK TRSWAGERSRRELCSRLQDQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 200 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 367 GLY . 50031 1 2 368 SER . 50031 1 3 369 MET . 50031 1 4 370 GLU . 50031 1 5 371 PHE . 50031 1 6 372 GLN . 50031 1 7 373 SER . 50031 1 8 374 ASP . 50031 1 9 375 HIS . 50031 1 10 376 ARG . 50031 1 11 377 GLU . 50031 1 12 378 LEU . 50031 1 13 379 ILE . 50031 1 14 380 GLY . 50031 1 15 381 ASP . 50031 1 16 382 TYR . 50031 1 17 383 SER . 50031 1 18 384 LYS . 50031 1 19 385 ALA . 50031 1 20 386 PHE . 50031 1 21 387 LEU . 50031 1 22 388 LEU . 50031 1 23 389 GLN . 50031 1 24 390 THR . 50031 1 25 391 VAL . 50031 1 26 392 ASP . 50031 1 27 393 GLY . 50031 1 28 394 LYS . 50031 1 29 395 HIS . 50031 1 30 396 GLN . 50031 1 31 397 ASP . 50031 1 32 398 LEU . 50031 1 33 399 LYS . 50031 1 34 400 TYR . 50031 1 35 401 ILE . 50031 1 36 402 SER . 50031 1 37 403 PRO . 50031 1 38 404 GLU . 50031 1 39 405 THR . 50031 1 40 406 MET . 50031 1 41 407 VAL . 50031 1 42 408 ALA . 50031 1 43 409 LEU . 50031 1 44 410 LEU . 50031 1 45 411 THR . 50031 1 46 412 GLY . 50031 1 47 413 LYS . 50031 1 48 414 PHE . 50031 1 49 415 SER . 50031 1 50 416 ASN . 50031 1 51 417 ILE . 50031 1 52 418 VAL . 50031 1 53 419 ASP . 50031 1 54 420 LYS . 50031 1 55 421 PHE . 50031 1 56 422 VAL . 50031 1 57 423 ILE . 50031 1 58 424 VAL . 50031 1 59 425 ASP . 50031 1 60 426 CYS . 50031 1 61 427 ARG . 50031 1 62 428 TYR . 50031 1 63 429 PRO . 50031 1 64 430 TYR . 50031 1 65 431 GLU . 50031 1 66 432 TYR . 50031 1 67 433 GLU . 50031 1 68 434 GLY . 50031 1 69 435 GLY . 50031 1 70 436 HIS . 50031 1 71 437 ILE . 50031 1 72 438 LYS . 50031 1 73 439 THR . 50031 1 74 440 ALA . 50031 1 75 441 VAL . 50031 1 76 442 ASN . 50031 1 77 443 LEU . 50031 1 78 444 PRO . 50031 1 79 445 LEU . 50031 1 80 446 GLU . 50031 1 81 447 ARG . 50031 1 82 448 ASP . 50031 1 83 449 ALA . 50031 1 84 450 GLU . 50031 1 85 451 SER . 50031 1 86 452 PHE . 50031 1 87 453 LEU . 50031 1 88 454 LEU . 50031 1 89 455 LYS . 50031 1 90 456 SER . 50031 1 91 457 PRO . 50031 1 92 458 ILE . 50031 1 93 459 ALA . 50031 1 94 460 PRO . 50031 1 95 461 CYS . 50031 1 96 462 SER . 50031 1 97 463 LEU . 50031 1 98 464 ASP . 50031 1 99 465 LYS . 50031 1 100 466 ARG . 50031 1 101 467 VAL . 50031 1 102 468 ILE . 50031 1 103 469 LEU . 50031 1 104 470 ILE . 50031 1 105 471 PHE . 50031 1 106 472 HIS . 50031 1 107 473 CYS . 50031 1 108 474 GLU . 50031 1 109 475 PHE . 50031 1 110 476 SER . 50031 1 111 477 SER . 50031 1 112 478 GLU . 50031 1 113 479 ARG . 50031 1 114 480 GLY . 50031 1 115 481 PRO . 50031 1 116 482 ALA . 50031 1 117 483 MET . 50031 1 118 484 CYS . 50031 1 119 485 ARG . 50031 1 120 486 PHE . 50031 1 121 487 ILE . 50031 1 122 488 ARG . 50031 1 123 489 GLU . 50031 1 124 490 ARG . 50031 1 125 491 ASP . 50031 1 126 492 ARG . 50031 1 127 493 ALA . 50031 1 128 494 VAL . 50031 1 129 495 ASN . 50031 1 130 496 ASP . 50031 1 131 497 TYR . 50031 1 132 498 PRO . 50031 1 133 499 SER . 50031 1 134 500 LEU . 50031 1 135 501 TYR . 50031 1 136 502 TYR . 50031 1 137 503 PRO . 50031 1 138 504 GLU . 50031 1 139 505 MET . 50031 1 140 506 TYR . 50031 1 141 507 ILE . 50031 1 142 508 LEU . 50031 1 143 509 LYS . 50031 1 144 510 GLY . 50031 1 145 511 GLY . 50031 1 146 512 TYR . 50031 1 147 513 LYS . 50031 1 148 514 GLU . 50031 1 149 515 PHE . 50031 1 150 516 PHE . 50031 1 151 517 PRO . 50031 1 152 518 GLN . 50031 1 153 519 HIS . 50031 1 154 520 PRO . 50031 1 155 521 ASN . 50031 1 156 522 PHE . 50031 1 157 523 CYS . 50031 1 158 524 GLU . 50031 1 159 525 PRO . 50031 1 160 526 GLN . 50031 1 161 527 ASP . 50031 1 162 528 TYR . 50031 1 163 529 ARG . 50031 1 164 530 PRO . 50031 1 165 531 MET . 50031 1 166 532 ASN . 50031 1 167 533 HIS . 50031 1 168 534 GLU . 50031 1 169 535 ALA . 50031 1 170 536 PHE . 50031 1 171 537 LYS . 50031 1 172 538 ASP . 50031 1 173 539 GLU . 50031 1 174 540 LEU . 50031 1 175 541 LYS . 50031 1 176 542 THR . 50031 1 177 543 PHE . 50031 1 178 544 ARG . 50031 1 179 545 LEU . 50031 1 180 546 LYS . 50031 1 181 547 THR . 50031 1 182 548 ARG . 50031 1 183 549 SER . 50031 1 184 550 TRP . 50031 1 185 551 ALA . 50031 1 186 552 GLY . 50031 1 187 553 GLU . 50031 1 188 554 ARG . 50031 1 189 555 SER . 50031 1 190 556 ARG . 50031 1 191 557 ARG . 50031 1 192 558 GLU . 50031 1 193 559 LEU . 50031 1 194 560 CYS . 50031 1 195 561 SER . 50031 1 196 562 ARG . 50031 1 197 563 LEU . 50031 1 198 564 GLN . 50031 1 199 565 ASP . 50031 1 200 566 GLN . 50031 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 50031 1 . SER 2 2 50031 1 . MET 3 3 50031 1 . GLU 4 4 50031 1 . PHE 5 5 50031 1 . GLN 6 6 50031 1 . SER 7 7 50031 1 . ASP 8 8 50031 1 . HIS 9 9 50031 1 . ARG 10 10 50031 1 . GLU 11 11 50031 1 . LEU 12 12 50031 1 . ILE 13 13 50031 1 . GLY 14 14 50031 1 . ASP 15 15 50031 1 . TYR 16 16 50031 1 . SER 17 17 50031 1 . LYS 18 18 50031 1 . ALA 19 19 50031 1 . PHE 20 20 50031 1 . LEU 21 21 50031 1 . LEU 22 22 50031 1 . GLN 23 23 50031 1 . THR 24 24 50031 1 . VAL 25 25 50031 1 . ASP 26 26 50031 1 . GLY 27 27 50031 1 . LYS 28 28 50031 1 . HIS 29 29 50031 1 . GLN 30 30 50031 1 . ASP 31 31 50031 1 . LEU 32 32 50031 1 . LYS 33 33 50031 1 . TYR 34 34 50031 1 . ILE 35 35 50031 1 . SER 36 36 50031 1 . PRO 37 37 50031 1 . GLU 38 38 50031 1 . THR 39 39 50031 1 . MET 40 40 50031 1 . VAL 41 41 50031 1 . ALA 42 42 50031 1 . LEU 43 43 50031 1 . LEU 44 44 50031 1 . THR 45 45 50031 1 . GLY 46 46 50031 1 . LYS 47 47 50031 1 . PHE 48 48 50031 1 . SER 49 49 50031 1 . ASN 50 50 50031 1 . ILE 51 51 50031 1 . VAL 52 52 50031 1 . ASP 53 53 50031 1 . LYS 54 54 50031 1 . PHE 55 55 50031 1 . VAL 56 56 50031 1 . ILE 57 57 50031 1 . VAL 58 58 50031 1 . ASP 59 59 50031 1 . CYS 60 60 50031 1 . ARG 61 61 50031 1 . TYR 62 62 50031 1 . PRO 63 63 50031 1 . TYR 64 64 50031 1 . GLU 65 65 50031 1 . TYR 66 66 50031 1 . GLU 67 67 50031 1 . GLY 68 68 50031 1 . GLY 69 69 50031 1 . HIS 70 70 50031 1 . ILE 71 71 50031 1 . LYS 72 72 50031 1 . THR 73 73 50031 1 . ALA 74 74 50031 1 . VAL 75 75 50031 1 . ASN 76 76 50031 1 . LEU 77 77 50031 1 . PRO 78 78 50031 1 . LEU 79 79 50031 1 . GLU 80 80 50031 1 . ARG 81 81 50031 1 . ASP 82 82 50031 1 . ALA 83 83 50031 1 . GLU 84 84 50031 1 . SER 85 85 50031 1 . PHE 86 86 50031 1 . LEU 87 87 50031 1 . LEU 88 88 50031 1 . LYS 89 89 50031 1 . SER 90 90 50031 1 . PRO 91 91 50031 1 . ILE 92 92 50031 1 . ALA 93 93 50031 1 . PRO 94 94 50031 1 . CYS 95 95 50031 1 . SER 96 96 50031 1 . LEU 97 97 50031 1 . ASP 98 98 50031 1 . LYS 99 99 50031 1 . ARG 100 100 50031 1 . VAL 101 101 50031 1 . ILE 102 102 50031 1 . LEU 103 103 50031 1 . ILE 104 104 50031 1 . PHE 105 105 50031 1 . HIS 106 106 50031 1 . CYS 107 107 50031 1 . GLU 108 108 50031 1 . PHE 109 109 50031 1 . SER 110 110 50031 1 . SER 111 111 50031 1 . GLU 112 112 50031 1 . ARG 113 113 50031 1 . GLY 114 114 50031 1 . PRO 115 115 50031 1 . ALA 116 116 50031 1 . MET 117 117 50031 1 . CYS 118 118 50031 1 . ARG 119 119 50031 1 . PHE 120 120 50031 1 . ILE 121 121 50031 1 . ARG 122 122 50031 1 . GLU 123 123 50031 1 . ARG 124 124 50031 1 . ASP 125 125 50031 1 . ARG 126 126 50031 1 . ALA 127 127 50031 1 . VAL 128 128 50031 1 . ASN 129 129 50031 1 . ASP 130 130 50031 1 . TYR 131 131 50031 1 . PRO 132 132 50031 1 . SER 133 133 50031 1 . LEU 134 134 50031 1 . TYR 135 135 50031 1 . TYR 136 136 50031 1 . PRO 137 137 50031 1 . GLU 138 138 50031 1 . MET 139 139 50031 1 . TYR 140 140 50031 1 . ILE 141 141 50031 1 . LEU 142 142 50031 1 . LYS 143 143 50031 1 . GLY 144 144 50031 1 . GLY 145 145 50031 1 . TYR 146 146 50031 1 . LYS 147 147 50031 1 . GLU 148 148 50031 1 . PHE 149 149 50031 1 . PHE 150 150 50031 1 . PRO 151 151 50031 1 . GLN 152 152 50031 1 . HIS 153 153 50031 1 . PRO 154 154 50031 1 . ASN 155 155 50031 1 . PHE 156 156 50031 1 . CYS 157 157 50031 1 . GLU 158 158 50031 1 . PRO 159 159 50031 1 . GLN 160 160 50031 1 . ASP 161 161 50031 1 . TYR 162 162 50031 1 . ARG 163 163 50031 1 . PRO 164 164 50031 1 . MET 165 165 50031 1 . ASN 166 166 50031 1 . HIS 167 167 50031 1 . GLU 168 168 50031 1 . ALA 169 169 50031 1 . PHE 170 170 50031 1 . LYS 171 171 50031 1 . ASP 172 172 50031 1 . GLU 173 173 50031 1 . LEU 174 174 50031 1 . LYS 175 175 50031 1 . THR 176 176 50031 1 . PHE 177 177 50031 1 . ARG 178 178 50031 1 . LEU 179 179 50031 1 . LYS 180 180 50031 1 . THR 181 181 50031 1 . ARG 182 182 50031 1 . SER 183 183 50031 1 . TRP 184 184 50031 1 . ALA 185 185 50031 1 . GLY 186 186 50031 1 . GLU 187 187 50031 1 . ARG 188 188 50031 1 . SER 189 189 50031 1 . ARG 190 190 50031 1 . ARG 191 191 50031 1 . GLU 192 192 50031 1 . LEU 193 193 50031 1 . CYS 194 194 50031 1 . SER 195 195 50031 1 . ARG 196 196 50031 1 . LEU 197 197 50031 1 . GLN 198 198 50031 1 . ASP 199 199 50031 1 . GLN 200 200 50031 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50031 _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 . . . . . . . . . . . . . 50031 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 50031 _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-GOLD . . plasmid . . pET-28a . . 'Catalytic subunit R482A mutant.' 50031 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50031 _Sample.ID 1 _Sample.Name . _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 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 50031 1 2 NaH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 50031 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50031 1 4 BMER 'natural abundance' . . . . . . 5 . . mM . . . . 50031 1 5 dithiotreitol 'natural abundance' . . . . . . 2 . . mM . . . . 50031 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 50031 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.075 . M 50031 1 pH 6.7 . pH 50031 1 pressure 1 . atm 50031 1 temperature 298 . K 50031 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50031 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 50031 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50031 1 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 50031 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Avance III' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50031 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50031 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 50031 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50031 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0 internal direct 1 . . . . . 50031 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 50031 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50031 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 3 3 MET H H 1 8.170 . . 1 . . . . . 369 MET H . 50031 1 2 . 1 . 1 3 3 MET N N 15 121.354 . . 1 . . . . . 369 MET N . 50031 1 3 . 1 . 1 4 4 GLU H H 1 8.239 . . 1 . . . . . 370 GLU H . 50031 1 4 . 1 . 1 4 4 GLU N N 15 121.919 . . 1 . . . . . 370 GLU N . 50031 1 5 . 1 . 1 5 5 PHE H H 1 8.123 . . 1 . . . . . 371 PHE H . 50031 1 6 . 1 . 1 5 5 PHE N N 15 120.627 . . 1 . . . . . 371 PHE N . 50031 1 7 . 1 . 1 6 6 GLN H H 1 8.186 . . 1 . . . . . 372 GLN H . 50031 1 8 . 1 . 1 6 6 GLN N N 15 121.904 . . 1 . . . . . 372 GLN N . 50031 1 9 . 1 . 1 7 7 SER H H 1 8.237 . . 1 . . . . . 373 SER H . 50031 1 10 . 1 . 1 7 7 SER N N 15 117.106 . . 1 . . . . . 373 SER N . 50031 1 11 . 1 . 1 8 8 ASP H H 1 8.235 . . 1 . . . . . 374 ASP H . 50031 1 12 . 1 . 1 8 8 ASP N N 15 121.835 . . 1 . . . . . 374 ASP N . 50031 1 13 . 1 . 1 9 9 HIS H H 1 8.264 . . 1 . . . . . 375 HIS H . 50031 1 14 . 1 . 1 9 9 HIS N N 15 119.848 . . 1 . . . . . 375 HIS N . 50031 1 15 . 1 . 1 10 10 ARG H H 1 8.128 . . 1 . . . . . 376 ARG H . 50031 1 16 . 1 . 1 10 10 ARG N N 15 121.415 . . 1 . . . . . 376 ARG N . 50031 1 17 . 1 . 1 11 11 GLU H H 1 8.596 . . 1 . . . . . 377 GLU H . 50031 1 18 . 1 . 1 11 11 GLU N N 15 120.973 . . 1 . . . . . 377 GLU N . 50031 1 19 . 1 . 1 23 23 GLN H H 1 8.446 . . 1 . . . . . 389 GLN H . 50031 1 20 . 1 . 1 23 23 GLN N N 15 120.758 . . 1 . . . . . 389 GLN N . 50031 1 21 . 1 . 1 24 24 THR H H 1 8.006 . . 1 . . . . . 390 THR H . 50031 1 22 . 1 . 1 24 24 THR N N 15 114.927 . . 1 . . . . . 390 THR N . 50031 1 23 . 1 . 1 25 25 VAL H H 1 8.241 . . 1 . . . . . 391 VAL H . 50031 1 24 . 1 . 1 25 25 VAL N N 15 113.562 . . 1 . . . . . 391 VAL N . 50031 1 25 . 1 . 1 26 26 ASP H H 1 8.280 . . 1 . . . . . 392 ASP H . 50031 1 26 . 1 . 1 26 26 ASP N N 15 121.335 . . 1 . . . . . 392 ASP N . 50031 1 27 . 1 . 1 27 27 GLY H H 1 7.653 . . 1 . . . . . 393 GLY H . 50031 1 28 . 1 . 1 27 27 GLY N N 15 108.613 . . 1 . . . . . 393 GLY N . 50031 1 29 . 1 . 1 28 28 LYS H H 1 7.647 . . 1 . . . . . 394 LYS H . 50031 1 30 . 1 . 1 28 28 LYS N N 15 119.338 . . 1 . . . . . 394 LYS N . 50031 1 31 . 1 . 1 29 29 HIS H H 1 7.924 . . 1 . . . . . 395 HIS H . 50031 1 32 . 1 . 1 29 29 HIS N N 15 115.753 . . 1 . . . . . 395 HIS N . 50031 1 33 . 1 . 1 30 30 GLN H H 1 8.956 . . 1 . . . . . 396 GLN H . 50031 1 34 . 1 . 1 30 30 GLN N N 15 123.685 . . 1 . . . . . 396 GLN N . 50031 1 35 . 1 . 1 31 31 ASP H H 1 9.369 . . 1 . . . . . 397 ASP H . 50031 1 36 . 1 . 1 31 31 ASP N N 15 114.637 . . 1 . . . . . 397 ASP N . 50031 1 37 . 1 . 1 32 32 LEU H H 1 7.377 . . 1 . . . . . 398 LEU H . 50031 1 38 . 1 . 1 32 32 LEU N N 15 120.321 . . 1 . . . . . 398 LEU N . 50031 1 39 . 1 . 1 33 33 LYS H H 1 8.460 . . 1 . . . . . 399 LYS H . 50031 1 40 . 1 . 1 33 33 LYS N N 15 118.693 . . 1 . . . . . 399 LYS N . 50031 1 41 . 1 . 1 34 34 TYR H H 1 8.822 . . 1 . . . . . 400 TYR H . 50031 1 42 . 1 . 1 34 34 TYR N N 15 122.083 . . 1 . . . . . 400 TYR N . 50031 1 43 . 1 . 1 35 35 ILE H H 1 8.771 . . 1 . . . . . 401 ILE H . 50031 1 44 . 1 . 1 35 35 ILE N N 15 110.025 . . 1 . . . . . 401 ILE N . 50031 1 45 . 1 . 1 36 36 SER H H 1 8.717 . . 1 . . . . . 402 SER H . 50031 1 46 . 1 . 1 36 36 SER N N 15 116.825 . . 1 . . . . . 402 SER N . 50031 1 47 . 1 . 1 38 38 GLU H H 1 8.278 . . 1 . . . . . 404 GLU H . 50031 1 48 . 1 . 1 38 38 GLU N N 15 116.292 . . 1 . . . . . 404 GLU N . 50031 1 49 . 1 . 1 39 39 THR H H 1 7.794 . . 1 . . . . . 405 THR H . 50031 1 50 . 1 . 1 39 39 THR N N 15 121.711 . . 1 . . . . . 405 THR N . 50031 1 51 . 1 . 1 40 40 MET H H 1 7.669 . . 1 . . . . . 406 MET H . 50031 1 52 . 1 . 1 40 40 MET N N 15 121.853 . . 1 . . . . . 406 MET N . 50031 1 53 . 1 . 1 41 41 VAL H H 1 8.020 . . 1 . . . . . 407 VAL H . 50031 1 54 . 1 . 1 41 41 VAL N N 15 119.323 . . 1 . . . . . 407 VAL N . 50031 1 55 . 1 . 1 42 42 ALA H H 1 7.659 . . 1 . . . . . 408 ALA H . 50031 1 56 . 1 . 1 42 42 ALA N N 15 125.078 . . 1 . . . . . 408 ALA N . 50031 1 57 . 1 . 1 43 43 LEU H H 1 7.677 . . 1 . . . . . 409 LEU H . 50031 1 58 . 1 . 1 43 43 LEU N N 15 118.261 . . 1 . . . . . 409 LEU N . 50031 1 59 . 1 . 1 44 44 LEU H H 1 8.030 . . 1 . . . . . 410 LEU H . 50031 1 60 . 1 . 1 44 44 LEU N N 15 119.699 . . 1 . . . . . 410 LEU N . 50031 1 61 . 1 . 1 45 45 THR H H 1 7.904 . . 1 . . . . . 411 THR H . 50031 1 62 . 1 . 1 45 45 THR N N 15 107.357 . . 1 . . . . . 411 THR N . 50031 1 63 . 1 . 1 46 46 GLY H H 1 7.587 . . 1 . . . . . 412 GLY H . 50031 1 64 . 1 . 1 46 46 GLY N N 15 108.192 . . 1 . . . . . 412 GLY N . 50031 1 65 . 1 . 1 47 47 LYS H H 1 8.164 . . 1 . . . . . 413 LYS H . 50031 1 66 . 1 . 1 47 47 LYS N N 15 119.523 . . 1 . . . . . 413 LYS N . 50031 1 67 . 1 . 1 48 48 PHE H H 1 8.342 . . 1 . . . . . 414 PHE H . 50031 1 68 . 1 . 1 48 48 PHE N N 15 114.057 . . 1 . . . . . 414 PHE N . 50031 1 69 . 1 . 1 49 49 SER H H 1 7.590 . . 1 . . . . . 415 SER H . 50031 1 70 . 1 . 1 49 49 SER N N 15 117.991 . . 1 . . . . . 415 SER N . 50031 1 71 . 1 . 1 50 50 ASN H H 1 8.634 . . 1 . . . . . 416 ASN H . 50031 1 72 . 1 . 1 50 50 ASN N N 15 117.129 . . 1 . . . . . 416 ASN N . 50031 1 73 . 1 . 1 53 53 ASP H H 1 9.142 . . 1 . . . . . 419 ASP H . 50031 1 74 . 1 . 1 53 53 ASP N N 15 128.688 . . 1 . . . . . 419 ASP N . 50031 1 75 . 1 . 1 55 55 PHE H H 1 7.935 . . 1 . . . . . 421 PHE H . 50031 1 76 . 1 . 1 55 55 PHE N N 15 118.340 . . 1 . . . . . 421 PHE N . 50031 1 77 . 1 . 1 56 56 VAL H H 1 7.950 . . 1 . . . . . 422 VAL H . 50031 1 78 . 1 . 1 56 56 VAL N N 15 121.547 . . 1 . . . . . 422 VAL N . 50031 1 79 . 1 . 1 57 57 ILE H H 1 8.940 . . 1 . . . . . 423 ILE H . 50031 1 80 . 1 . 1 57 57 ILE N N 15 128.027 . . 1 . . . . . 423 ILE N . 50031 1 81 . 1 . 1 58 58 VAL H H 1 9.433 . . 1 . . . . . 424 VAL H . 50031 1 82 . 1 . 1 58 58 VAL N N 15 128.795 . . 1 . . . . . 424 VAL N . 50031 1 83 . 1 . 1 59 59 ASP H H 1 8.679 . . 1 . . . . . 425 ASP H . 50031 1 84 . 1 . 1 59 59 ASP N N 15 127.270 . . 1 . . . . . 425 ASP N . 50031 1 85 . 1 . 1 60 60 CYS H H 1 8.254 . . 1 . . . . . 426 CYS H . 50031 1 86 . 1 . 1 60 60 CYS N N 15 124.681 . . 1 . . . . . 426 CYS N . 50031 1 87 . 1 . 1 61 61 ARG H H 1 7.599 . . 1 . . . . . 427 ARG H . 50031 1 88 . 1 . 1 61 61 ARG N N 15 117.357 . . 1 . . . . . 427 ARG N . 50031 1 89 . 1 . 1 62 62 TYR H H 1 7.586 . . 1 . . . . . 428 TYR H . 50031 1 90 . 1 . 1 62 62 TYR N N 15 118.196 . . 1 . . . . . 428 TYR N . 50031 1 91 . 1 . 1 64 64 TYR H H 1 7.035 . . 1 . . . . . 430 TYR H . 50031 1 92 . 1 . 1 64 64 TYR N N 15 110.382 . . 1 . . . . . 430 TYR N . 50031 1 93 . 1 . 1 65 65 GLU H H 1 6.126 . . 1 . . . . . 431 GLU H . 50031 1 94 . 1 . 1 65 65 GLU N N 15 123.289 . . 1 . . . . . 431 GLU N . 50031 1 95 . 1 . 1 66 66 TYR H H 1 6.959 . . 1 . . . . . 432 TYR H . 50031 1 96 . 1 . 1 66 66 TYR N N 15 120.718 . . 1 . . . . . 432 TYR N . 50031 1 97 . 1 . 1 67 67 GLU H H 1 9.058 . . 1 . . . . . 433 GLU H . 50031 1 98 . 1 . 1 67 67 GLU N N 15 120.771 . . 1 . . . . . 433 GLU N . 50031 1 99 . 1 . 1 68 68 GLY H H 1 6.936 . . 1 . . . . . 434 GLY H . 50031 1 100 . 1 . 1 68 68 GLY N N 15 103.885 . . 1 . . . . . 434 GLY N . 50031 1 101 . 1 . 1 69 69 GLY H H 1 6.456 . . 1 . . . . . 435 GLY H . 50031 1 102 . 1 . 1 69 69 GLY N N 15 106.550 . . 1 . . . . . 435 GLY N . 50031 1 103 . 1 . 1 70 70 HIS H H 1 7.523 . . 1 . . . . . 436 HIS H . 50031 1 104 . 1 . 1 70 70 HIS N N 15 123.926 . . 1 . . . . . 436 HIS N . 50031 1 105 . 1 . 1 71 71 ILE H H 1 10.600 . . 1 . . . . . 437 ILE H . 50031 1 106 . 1 . 1 71 71 ILE N N 15 123.870 . . 1 . . . . . 437 ILE N . 50031 1 107 . 1 . 1 73 73 THR H H 1 8.761 . . 1 . . . . . 439 THR H . 50031 1 108 . 1 . 1 73 73 THR N N 15 113.582 . . 1 . . . . . 439 THR N . 50031 1 109 . 1 . 1 74 74 ALA H H 1 8.645 . . 1 . . . . . 440 ALA H . 50031 1 110 . 1 . 1 74 74 ALA N N 15 125.862 . . 1 . . . . . 440 ALA N . 50031 1 111 . 1 . 1 75 75 VAL H H 1 8.980 . . 1 . . . . . 441 VAL H . 50031 1 112 . 1 . 1 75 75 VAL N N 15 121.200 . . 1 . . . . . 441 VAL N . 50031 1 113 . 1 . 1 76 76 ASN H H 1 8.454 . . 1 . . . . . 442 ASN H . 50031 1 114 . 1 . 1 76 76 ASN N N 15 124.824 . . 1 . . . . . 442 ASN N . 50031 1 115 . 1 . 1 77 77 LEU H H 1 7.017 . . 1 . . . . . 443 LEU H . 50031 1 116 . 1 . 1 77 77 LEU N N 15 124.294 . . 1 . . . . . 443 LEU N . 50031 1 117 . 1 . 1 79 79 LEU H H 1 7.359 . . 1 . . . . . 445 LEU H . 50031 1 118 . 1 . 1 79 79 LEU N N 15 114.854 . . 1 . . . . . 445 LEU N . 50031 1 119 . 1 . 1 80 80 GLU H H 1 9.092 . . 1 . . . . . 446 GLU H . 50031 1 120 . 1 . 1 80 80 GLU N N 15 125.074 . . 1 . . . . . 446 GLU N . 50031 1 121 . 1 . 1 81 81 ARG H H 1 8.391 . . 1 . . . . . 447 ARG H . 50031 1 122 . 1 . 1 81 81 ARG N N 15 115.301 . . 1 . . . . . 447 ARG N . 50031 1 123 . 1 . 1 82 82 ASP H H 1 6.875 . . 1 . . . . . 448 ASP H . 50031 1 124 . 1 . 1 82 82 ASP N N 15 119.048 . . 1 . . . . . 448 ASP N . 50031 1 125 . 1 . 1 83 83 ALA H H 1 8.115 . . 1 . . . . . 449 ALA H . 50031 1 126 . 1 . 1 83 83 ALA N N 15 123.490 . . 1 . . . . . 449 ALA N . 50031 1 127 . 1 . 1 84 84 GLU H H 1 9.011 . . 1 . . . . . 450 GLU H . 50031 1 128 . 1 . 1 84 84 GLU N N 15 118.601 . . 1 . . . . . 450 GLU N . 50031 1 129 . 1 . 1 85 85 SER H H 1 7.860 . . 1 . . . . . 451 SER H . 50031 1 130 . 1 . 1 85 85 SER N N 15 113.781 . . 1 . . . . . 451 SER N . 50031 1 131 . 1 . 1 86 86 PHE H H 1 8.186 . . 1 . . . . . 452 PHE H . 50031 1 132 . 1 . 1 86 86 PHE N N 15 119.700 . . 1 . . . . . 452 PHE N . 50031 1 133 . 1 . 1 87 87 LEU H H 1 8.191 . . 1 . . . . . 453 LEU H . 50031 1 134 . 1 . 1 87 87 LEU N N 15 111.944 . . 1 . . . . . 453 LEU N . 50031 1 135 . 1 . 1 88 88 LEU H H 1 8.182 . . 1 . . . . . 454 LEU H . 50031 1 136 . 1 . 1 88 88 LEU N N 15 117.143 . . 1 . . . . . 454 LEU N . 50031 1 137 . 1 . 1 89 89 LYS H H 1 7.181 . . 1 . . . . . 455 LYS H . 50031 1 138 . 1 . 1 89 89 LYS N N 15 120.988 . . 1 . . . . . 455 LYS N . 50031 1 139 . 1 . 1 90 90 SER H H 1 7.778 . . 1 . . . . . 456 SER H . 50031 1 140 . 1 . 1 90 90 SER N N 15 112.983 . . 1 . . . . . 456 SER N . 50031 1 141 . 1 . 1 102 102 ILE H H 1 8.014 . . 1 . . . . . 468 ILE H . 50031 1 142 . 1 . 1 102 102 ILE N N 15 123.314 . . 1 . . . . . 468 ILE N . 50031 1 143 . 1 . 1 103 103 LEU H H 1 7.434 . . 1 . . . . . 469 LEU H . 50031 1 144 . 1 . 1 103 103 LEU N N 15 121.489 . . 1 . . . . . 469 LEU N . 50031 1 145 . 1 . 1 104 104 ILE H H 1 8.798 . . 1 . . . . . 470 ILE H . 50031 1 146 . 1 . 1 104 104 ILE N N 15 122.159 . . 1 . . . . . 470 ILE N . 50031 1 147 . 1 . 1 105 105 PHE H H 1 9.533 . . 1 . . . . . 471 PHE H . 50031 1 148 . 1 . 1 105 105 PHE N N 15 123.721 . . 1 . . . . . 471 PHE N . 50031 1 149 . 1 . 1 106 106 HIS H H 1 8.917 . . 1 . . . . . 472 HIS H . 50031 1 150 . 1 . 1 106 106 HIS N N 15 113.943 . . 1 . . . . . 472 HIS N . 50031 1 151 . 1 . 1 117 117 MET H H 1 7.993 . . 1 . . . . . 483 MET H . 50031 1 152 . 1 . 1 117 117 MET N N 15 120.510 . . 1 . . . . . 483 MET N . 50031 1 153 . 1 . 1 118 118 CYS H H 1 7.628 . . 1 . . . . . 484 CYS H . 50031 1 154 . 1 . 1 118 118 CYS N N 15 119.983 . . 1 . . . . . 484 CYS N . 50031 1 155 . 1 . 1 119 119 ARG H H 1 7.705 . . 1 . . . . . 485 ARG H . 50031 1 156 . 1 . 1 119 119 ARG N N 15 116.405 . . 1 . . . . . 485 ARG N . 50031 1 157 . 1 . 1 120 120 PHE H H 1 8.083 . . 1 . . . . . 486 PHE H . 50031 1 158 . 1 . 1 120 120 PHE N N 15 121.493 . . 1 . . . . . 486 PHE N . 50031 1 159 . 1 . 1 121 121 ILE H H 1 8.253 . . 1 . . . . . 487 ILE H . 50031 1 160 . 1 . 1 121 121 ILE N N 15 118.858 . . 1 . . . . . 487 ILE N . 50031 1 161 . 1 . 1 122 122 ARG H H 1 7.568 . . 1 . . . . . 488 ARG H . 50031 1 162 . 1 . 1 122 122 ARG N N 15 118.421 . . 1 . . . . . 488 ARG N . 50031 1 163 . 1 . 1 123 123 GLU H H 1 7.994 . . 1 . . . . . 489 GLU H . 50031 1 164 . 1 . 1 123 123 GLU N N 15 119.645 . . 1 . . . . . 489 GLU N . 50031 1 165 . 1 . 1 124 124 ARG H H 1 7.943 . . 1 . . . . . 490 ARG H . 50031 1 166 . 1 . 1 124 124 ARG N N 15 119.328 . . 1 . . . . . 490 ARG N . 50031 1 167 . 1 . 1 125 125 ASP H H 1 8.758 . . 1 . . . . . 491 ASP H . 50031 1 168 . 1 . 1 125 125 ASP N N 15 121.780 . . 1 . . . . . 491 ASP N . 50031 1 169 . 1 . 1 126 126 ARG H H 1 8.457 . . 1 . . . . . 492 ARG H . 50031 1 170 . 1 . 1 126 126 ARG N N 15 116.598 . . 1 . . . . . 492 ARG N . 50031 1 171 . 1 . 1 127 127 ALA H H 1 7.569 . . 1 . . . . . 493 ALA H . 50031 1 172 . 1 . 1 127 127 ALA N N 15 119.025 . . 1 . . . . . 493 ALA N . 50031 1 173 . 1 . 1 128 128 VAL H H 1 7.345 . . 1 . . . . . 494 VAL H . 50031 1 174 . 1 . 1 128 128 VAL N N 15 108.900 . . 1 . . . . . 494 VAL N . 50031 1 175 . 1 . 1 129 129 ASN H H 1 7.027 . . 1 . . . . . 495 ASN H . 50031 1 176 . 1 . 1 129 129 ASN N N 15 120.457 . . 1 . . . . . 495 ASN N . 50031 1 177 . 1 . 1 130 130 ASP H H 1 8.739 . . 1 . . . . . 496 ASP H . 50031 1 178 . 1 . 1 130 130 ASP N N 15 120.572 . . 1 . . . . . 496 ASP N . 50031 1 179 . 1 . 1 131 131 TYR H H 1 8.780 . . 1 . . . . . 497 TYR H . 50031 1 180 . 1 . 1 131 131 TYR N N 15 128.174 . . 1 . . . . . 497 TYR N . 50031 1 181 . 1 . 1 139 139 MET H H 1 9.852 . . 1 . . . . . 505 MET H . 50031 1 182 . 1 . 1 139 139 MET N N 15 116.120 . . 1 . . . . . 505 MET N . 50031 1 183 . 1 . 1 140 140 TYR H H 1 8.809 . . 1 . . . . . 506 TYR H . 50031 1 184 . 1 . 1 140 140 TYR N N 15 117.764 . . 1 . . . . . 506 TYR N . 50031 1 185 . 1 . 1 141 141 ILE H H 1 9.378 . . 1 . . . . . 507 ILE H . 50031 1 186 . 1 . 1 141 141 ILE N N 15 120.239 . . 1 . . . . . 507 ILE N . 50031 1 187 . 1 . 1 142 142 LEU H H 1 7.705 . . 1 . . . . . 508 LEU H . 50031 1 188 . 1 . 1 142 142 LEU N N 15 125.192 . . 1 . . . . . 508 LEU N . 50031 1 189 . 1 . 1 143 143 LYS H H 1 9.643 . . 1 . . . . . 509 LYS H . 50031 1 190 . 1 . 1 143 143 LYS N N 15 136.791 . . 1 . . . . . 509 LYS N . 50031 1 191 . 1 . 1 144 144 GLY H H 1 9.520 . . 1 . . . . . 510 GLY H . 50031 1 192 . 1 . 1 144 144 GLY N N 15 118.367 . . 1 . . . . . 510 GLY N . 50031 1 193 . 1 . 1 145 145 GLY H H 1 7.361 . . 1 . . . . . 511 GLY H . 50031 1 194 . 1 . 1 145 145 GLY N N 15 101.771 . . 1 . . . . . 511 GLY N . 50031 1 195 . 1 . 1 147 147 LYS H H 1 8.857 . . 1 . . . . . 513 LYS H . 50031 1 196 . 1 . 1 147 147 LYS N N 15 115.519 . . 1 . . . . . 513 LYS N . 50031 1 197 . 1 . 1 148 148 GLU H H 1 6.564 . . 1 . . . . . 514 GLU H . 50031 1 198 . 1 . 1 148 148 GLU N N 15 111.374 . . 1 . . . . . 514 GLU N . 50031 1 199 . 1 . 1 149 149 PHE H H 1 7.361 . . 1 . . . . . 515 PHE H . 50031 1 200 . 1 . 1 149 149 PHE N N 15 121.265 . . 1 . . . . . 515 PHE N . 50031 1 201 . 1 . 1 150 150 PHE H H 1 7.719 . . 1 . . . . . 516 PHE H . 50031 1 202 . 1 . 1 150 150 PHE N N 15 117.932 . . 1 . . . . . 516 PHE N . 50031 1 203 . 1 . 1 152 152 GLN H H 1 6.276 . . 1 . . . . . 518 GLN H . 50031 1 204 . 1 . 1 152 152 GLN N N 15 112.436 . . 1 . . . . . 518 GLN N . 50031 1 205 . 1 . 1 153 153 HIS H H 1 7.079 . . 1 . . . . . 519 HIS H . 50031 1 206 . 1 . 1 153 153 HIS N N 15 115.516 . . 1 . . . . . 519 HIS N . 50031 1 207 . 1 . 1 155 155 ASN H H 1 8.315 . . 1 . . . . . 521 ASN H . 50031 1 208 . 1 . 1 155 155 ASN N N 15 111.608 . . 1 . . . . . 521 ASN N . 50031 1 209 . 1 . 1 156 156 PHE H H 1 7.982 . . 1 . . . . . 522 PHE H . 50031 1 210 . 1 . 1 156 156 PHE N N 15 117.917 . . 1 . . . . . 522 PHE N . 50031 1 211 . 1 . 1 157 157 CYS H H 1 7.685 . . 1 . . . . . 523 CYS H . 50031 1 212 . 1 . 1 157 157 CYS N N 15 119.307 . . 1 . . . . . 523 CYS N . 50031 1 213 . 1 . 1 158 158 GLU H H 1 9.264 . . 1 . . . . . 524 GLU H . 50031 1 214 . 1 . 1 158 158 GLU N N 15 122.087 . . 1 . . . . . 524 GLU N . 50031 1 215 . 1 . 1 160 160 GLN H H 1 8.486 . . 1 . . . . . 526 GLN H . 50031 1 216 . 1 . 1 160 160 GLN N N 15 119.341 . . 1 . . . . . 526 GLN N . 50031 1 217 . 1 . 1 161 161 ASP H H 1 7.965 . . 1 . . . . . 527 ASP H . 50031 1 218 . 1 . 1 161 161 ASP N N 15 123.809 . . 1 . . . . . 527 ASP N . 50031 1 219 . 1 . 1 162 162 TYR H H 1 8.996 . . 1 . . . . . 528 TYR H . 50031 1 220 . 1 . 1 162 162 TYR N N 15 120.152 . . 1 . . . . . 528 TYR N . 50031 1 221 . 1 . 1 163 163 ARG H H 1 9.080 . . 1 . . . . . 529 ARG H . 50031 1 222 . 1 . 1 163 163 ARG N N 15 133.842 . . 1 . . . . . 529 ARG N . 50031 1 223 . 1 . 1 165 165 MET H H 1 8.322 . . 1 . . . . . 531 MET H . 50031 1 224 . 1 . 1 165 165 MET N N 15 122.778 . . 1 . . . . . 531 MET N . 50031 1 225 . 1 . 1 166 166 ASN H H 1 8.478 . . 1 . . . . . 532 ASN H . 50031 1 226 . 1 . 1 166 166 ASN N N 15 113.860 . . 1 . . . . . 532 ASN N . 50031 1 227 . 1 . 1 167 167 HIS H H 1 7.463 . . 1 . . . . . 533 HIS H . 50031 1 228 . 1 . 1 167 167 HIS N N 15 120.474 . . 1 . . . . . 533 HIS N . 50031 1 229 . 1 . 1 168 168 GLU H H 1 8.875 . . 1 . . . . . 534 GLU H . 50031 1 230 . 1 . 1 168 168 GLU N N 15 130.253 . . 1 . . . . . 534 GLU N . 50031 1 231 . 1 . 1 169 169 ALA H H 1 10.591 . . 1 . . . . . 535 ALA H . 50031 1 232 . 1 . 1 169 169 ALA N N 15 124.327 . . 1 . . . . . 535 ALA N . 50031 1 233 . 1 . 1 170 170 PHE H H 1 7.768 . . 1 . . . . . 536 PHE H . 50031 1 234 . 1 . 1 170 170 PHE N N 15 117.204 . . 1 . . . . . 536 PHE N . 50031 1 235 . 1 . 1 171 171 LYS H H 1 7.154 . . 1 . . . . . 537 LYS H . 50031 1 236 . 1 . 1 171 171 LYS N N 15 119.318 . . 1 . . . . . 537 LYS N . 50031 1 237 . 1 . 1 172 172 ASP H H 1 8.626 . . 1 . . . . . 538 ASP H . 50031 1 238 . 1 . 1 172 172 ASP N N 15 119.818 . . 1 . . . . . 538 ASP N . 50031 1 239 . 1 . 1 173 173 GLU H H 1 8.060 . . 1 . . . . . 539 GLU H . 50031 1 240 . 1 . 1 173 173 GLU N N 15 123.463 . . 1 . . . . . 539 GLU N . 50031 1 241 . 1 . 1 174 174 LEU H H 1 8.307 . . 1 . . . . . 540 LEU H . 50031 1 242 . 1 . 1 174 174 LEU N N 15 122.086 . . 1 . . . . . 540 LEU N . 50031 1 243 . 1 . 1 175 175 LYS H H 1 7.678 . . 1 . . . . . 541 LYS H . 50031 1 244 . 1 . 1 175 175 LYS N N 15 117.889 . . 1 . . . . . 541 LYS N . 50031 1 245 . 1 . 1 176 176 THR H H 1 7.920 . . 1 . . . . . 542 THR H . 50031 1 246 . 1 . 1 176 176 THR N N 15 114.082 . . 1 . . . . . 542 THR N . 50031 1 247 . 1 . 1 177 177 PHE H H 1 8.346 . . 1 . . . . . 543 PHE H . 50031 1 248 . 1 . 1 177 177 PHE N N 15 121.615 . . 1 . . . . . 543 PHE N . 50031 1 249 . 1 . 1 178 178 ARG H H 1 8.544 . . 1 . . . . . 544 ARG H . 50031 1 250 . 1 . 1 178 178 ARG N N 15 119.611 . . 1 . . . . . 544 ARG N . 50031 1 251 . 1 . 1 179 179 LEU H H 1 7.503 . . 1 . . . . . 545 LEU H . 50031 1 252 . 1 . 1 179 179 LEU N N 15 118.892 . . 1 . . . . . 545 LEU N . 50031 1 253 . 1 . 1 180 180 LYS H H 1 7.698 . . 1 . . . . . 546 LYS H . 50031 1 254 . 1 . 1 180 180 LYS N N 15 117.038 . . 1 . . . . . 546 LYS N . 50031 1 255 . 1 . 1 181 181 THR H H 1 7.581 . . 1 . . . . . 547 THR H . 50031 1 256 . 1 . 1 181 181 THR N N 15 110.640 . . 1 . . . . . 547 THR N . 50031 1 257 . 1 . 1 182 182 ARG H H 1 7.818 . . 1 . . . . . 548 ARG H . 50031 1 258 . 1 . 1 182 182 ARG N N 15 121.670 . . 1 . . . . . 548 ARG N . 50031 1 259 . 1 . 1 183 183 SER H H 1 8.198 . . 1 . . . . . 549 SER H . 50031 1 260 . 1 . 1 183 183 SER N N 15 116.032 . . 1 . . . . . 549 SER N . 50031 1 261 . 1 . 1 184 184 TRP H H 1 8.050 . . 1 . . . . . 550 TRP H . 50031 1 262 . 1 . 1 184 184 TRP HE1 H 1 10.188 . . 1 . . . . . 550 TRP HE1 . 50031 1 263 . 1 . 1 184 184 TRP N N 15 123.090 . . 1 . . . . . 550 TRP N . 50031 1 264 . 1 . 1 184 184 TRP NE1 N 15 129.808 . . 1 . . . . . 550 TRP NE1 . 50031 1 265 . 1 . 1 185 185 ALA H H 1 8.048 . . 1 . . . . . 551 ALA H . 50031 1 266 . 1 . 1 185 185 ALA N N 15 125.189 . . 1 . . . . . 551 ALA N . 50031 1 267 . 1 . 1 186 186 GLY H H 1 7.618 . . 1 . . . . . 552 GLY H . 50031 1 268 . 1 . 1 186 186 GLY N N 15 107.066 . . 1 . . . . . 552 GLY N . 50031 1 269 . 1 . 1 187 187 GLU H H 1 8.157 . . 1 . . . . . 553 GLU H . 50031 1 270 . 1 . 1 187 187 GLU N N 15 120.905 . . 1 . . . . . 553 GLU N . 50031 1 271 . 1 . 1 188 188 ARG H H 1 8.312 . . 1 . . . . . 554 ARG H . 50031 1 272 . 1 . 1 188 188 ARG N N 15 121.376 . . 1 . . . . . 554 ARG N . 50031 1 273 . 1 . 1 190 190 ARG H H 1 8.184 . . 1 . . . . . 556 ARG H . 50031 1 274 . 1 . 1 190 190 ARG N N 15 122.653 . . 1 . . . . . 556 ARG N . 50031 1 275 . 1 . 1 191 191 ARG H H 1 8.161 . . 1 . . . . . 557 ARG H . 50031 1 276 . 1 . 1 191 191 ARG N N 15 121.164 . . 1 . . . . . 557 ARG N . 50031 1 277 . 1 . 1 192 192 GLU H H 1 8.282 . . 1 . . . . . 558 GLU H . 50031 1 278 . 1 . 1 192 192 GLU N N 15 121.013 . . 1 . . . . . 558 GLU N . 50031 1 279 . 1 . 1 193 193 LEU H H 1 8.102 . . 1 . . . . . 559 LEU H . 50031 1 280 . 1 . 1 193 193 LEU N N 15 122.251 . . 1 . . . . . 559 LEU N . 50031 1 281 . 1 . 1 194 194 CYS H H 1 8.162 . . 1 . . . . . 560 CYS H . 50031 1 282 . 1 . 1 194 194 CYS N N 15 119.366 . . 1 . . . . . 560 CYS N . 50031 1 283 . 1 . 1 196 196 ARG H H 1 8.261 . . 1 . . . . . 562 ARG H . 50031 1 284 . 1 . 1 196 196 ARG N N 15 122.774 . . 1 . . . . . 562 ARG N . 50031 1 285 . 1 . 1 197 197 LEU H H 1 8.146 . . 1 . . . . . 563 LEU H . 50031 1 286 . 1 . 1 197 197 LEU N N 15 122.721 . . 1 . . . . . 563 LEU N . 50031 1 287 . 1 . 1 198 198 GLN H H 1 8.209 . . 1 . . . . . 564 GLN H . 50031 1 288 . 1 . 1 198 198 GLN N N 15 119.881 . . 1 . . . . . 564 GLN N . 50031 1 289 . 1 . 1 199 199 ASP H H 1 8.218 . . 1 . . . . . 565 ASP H . 50031 1 290 . 1 . 1 199 199 ASP N N 15 121.426 . . 1 . . . . . 565 ASP N . 50031 1 291 . 1 . 1 200 200 GLN H H 1 7.742 . . 1 . . . . . 566 GLN H . 50031 1 292 . 1 . 1 200 200 GLN N N 15 124.576 . . 1 . . . . . 566 GLN N . 50031 1 stop_ save_