data_50032 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50032 _Entry.Title ; CDC25B - R544A ; _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 R544A 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 . . . . 50032 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50032 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 144 50032 '1H chemical shifts' 144 50032 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' 50032 1 . . 2019-10-29 2019-10-04 original author 'original release' 50032 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50030 'CDC25B; wild type' 50032 BMRB 50031 'CDC25B; R482A mutant' 50032 BMRB 50033 'CDC25B; W550A mutant' 50032 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50032 _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 . . . . 50032 1 2 Raphael Sayegh . . . . 50032 1 3 Sandro Marana S. R. . . 50032 1 4 Guilherme Arantes G. M. . . 50032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50032 _Assembly.ID 1 _Assembly.Name 'CDC25B - R544A' _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 - R544A' 1 $entity_1 . . yes native no no . . . 50032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50032 _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 ; MGSSHHHHHHSSGLVPRGSH MEFQSDHRELIGDYSKAFLL QTVDGKHQDLKYISPETMVA LLTGKFSNIVDKFVIVDCRY PYEYEGGHIKTAVNLPLERD AESFLLKSPIAPCSLDKRVI LIFHCEFSSERGPRMCRFIR ERDRAVNDYPSLYYPEMYIL KGGYKEFFPQHPNFCEPQDY RPMNHEAFKDELKTFALKTR SWAGERSRRELCSRLQDQ ; _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 218 _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 1 349 MET . 50032 1 2 350 GLY . 50032 1 3 351 SER . 50032 1 4 352 SER . 50032 1 5 353 HIS . 50032 1 6 354 HIS . 50032 1 7 355 HIS . 50032 1 8 356 HIS . 50032 1 9 357 HIS . 50032 1 10 358 HIS . 50032 1 11 359 SER . 50032 1 12 360 SER . 50032 1 13 361 GLY . 50032 1 14 362 LEU . 50032 1 15 363 VAL . 50032 1 16 364 PRO . 50032 1 17 365 ARG . 50032 1 18 366 GLY . 50032 1 19 367 SER . 50032 1 20 368 HIS . 50032 1 21 369 MET . 50032 1 22 370 GLU . 50032 1 23 371 PHE . 50032 1 24 372 GLN . 50032 1 25 373 SER . 50032 1 26 374 ASP . 50032 1 27 375 HIS . 50032 1 28 376 ARG . 50032 1 29 377 GLU . 50032 1 30 378 LEU . 50032 1 31 379 ILE . 50032 1 32 380 GLY . 50032 1 33 381 ASP . 50032 1 34 382 TYR . 50032 1 35 383 SER . 50032 1 36 384 LYS . 50032 1 37 385 ALA . 50032 1 38 386 PHE . 50032 1 39 387 LEU . 50032 1 40 388 LEU . 50032 1 41 389 GLN . 50032 1 42 390 THR . 50032 1 43 391 VAL . 50032 1 44 392 ASP . 50032 1 45 393 GLY . 50032 1 46 394 LYS . 50032 1 47 395 HIS . 50032 1 48 396 GLN . 50032 1 49 397 ASP . 50032 1 50 398 LEU . 50032 1 51 399 LYS . 50032 1 52 400 TYR . 50032 1 53 401 ILE . 50032 1 54 402 SER . 50032 1 55 403 PRO . 50032 1 56 404 GLU . 50032 1 57 405 THR . 50032 1 58 406 MET . 50032 1 59 407 VAL . 50032 1 60 408 ALA . 50032 1 61 409 LEU . 50032 1 62 410 LEU . 50032 1 63 411 THR . 50032 1 64 412 GLY . 50032 1 65 413 LYS . 50032 1 66 414 PHE . 50032 1 67 415 SER . 50032 1 68 416 ASN . 50032 1 69 417 ILE . 50032 1 70 418 VAL . 50032 1 71 419 ASP . 50032 1 72 420 LYS . 50032 1 73 421 PHE . 50032 1 74 422 VAL . 50032 1 75 423 ILE . 50032 1 76 424 VAL . 50032 1 77 425 ASP . 50032 1 78 426 CYS . 50032 1 79 427 ARG . 50032 1 80 428 TYR . 50032 1 81 429 PRO . 50032 1 82 430 TYR . 50032 1 83 431 GLU . 50032 1 84 432 TYR . 50032 1 85 433 GLU . 50032 1 86 434 GLY . 50032 1 87 435 GLY . 50032 1 88 436 HIS . 50032 1 89 437 ILE . 50032 1 90 438 LYS . 50032 1 91 439 THR . 50032 1 92 440 ALA . 50032 1 93 441 VAL . 50032 1 94 442 ASN . 50032 1 95 443 LEU . 50032 1 96 444 PRO . 50032 1 97 445 LEU . 50032 1 98 446 GLU . 50032 1 99 447 ARG . 50032 1 100 448 ASP . 50032 1 101 449 ALA . 50032 1 102 450 GLU . 50032 1 103 451 SER . 50032 1 104 452 PHE . 50032 1 105 453 LEU . 50032 1 106 454 LEU . 50032 1 107 455 LYS . 50032 1 108 456 SER . 50032 1 109 457 PRO . 50032 1 110 458 ILE . 50032 1 111 459 ALA . 50032 1 112 460 PRO . 50032 1 113 461 CYS . 50032 1 114 462 SER . 50032 1 115 463 LEU . 50032 1 116 464 ASP . 50032 1 117 465 LYS . 50032 1 118 466 ARG . 50032 1 119 467 VAL . 50032 1 120 468 ILE . 50032 1 121 469 LEU . 50032 1 122 470 ILE . 50032 1 123 471 PHE . 50032 1 124 472 HIS . 50032 1 125 473 CYS . 50032 1 126 474 GLU . 50032 1 127 475 PHE . 50032 1 128 476 SER . 50032 1 129 477 SER . 50032 1 130 478 GLU . 50032 1 131 479 ARG . 50032 1 132 480 GLY . 50032 1 133 481 PRO . 50032 1 134 482 ARG . 50032 1 135 483 MET . 50032 1 136 484 CYS . 50032 1 137 485 ARG . 50032 1 138 486 PHE . 50032 1 139 487 ILE . 50032 1 140 488 ARG . 50032 1 141 489 GLU . 50032 1 142 490 ARG . 50032 1 143 491 ASP . 50032 1 144 492 ARG . 50032 1 145 493 ALA . 50032 1 146 494 VAL . 50032 1 147 495 ASN . 50032 1 148 496 ASP . 50032 1 149 497 TYR . 50032 1 150 498 PRO . 50032 1 151 499 SER . 50032 1 152 500 LEU . 50032 1 153 501 TYR . 50032 1 154 502 TYR . 50032 1 155 503 PRO . 50032 1 156 504 GLU . 50032 1 157 505 MET . 50032 1 158 506 TYR . 50032 1 159 507 ILE . 50032 1 160 508 LEU . 50032 1 161 509 LYS . 50032 1 162 510 GLY . 50032 1 163 511 GLY . 50032 1 164 512 TYR . 50032 1 165 513 LYS . 50032 1 166 514 GLU . 50032 1 167 515 PHE . 50032 1 168 516 PHE . 50032 1 169 517 PRO . 50032 1 170 518 GLN . 50032 1 171 519 HIS . 50032 1 172 520 PRO . 50032 1 173 521 ASN . 50032 1 174 522 PHE . 50032 1 175 523 CYS . 50032 1 176 524 GLU . 50032 1 177 525 PRO . 50032 1 178 526 GLN . 50032 1 179 527 ASP . 50032 1 180 528 TYR . 50032 1 181 529 ARG . 50032 1 182 530 PRO . 50032 1 183 531 MET . 50032 1 184 532 ASN . 50032 1 185 533 HIS . 50032 1 186 534 GLU . 50032 1 187 535 ALA . 50032 1 188 536 PHE . 50032 1 189 537 LYS . 50032 1 190 538 ASP . 50032 1 191 539 GLU . 50032 1 192 540 LEU . 50032 1 193 541 LYS . 50032 1 194 542 THR . 50032 1 195 543 PHE . 50032 1 196 544 ALA . 50032 1 197 545 LEU . 50032 1 198 546 LYS . 50032 1 199 547 THR . 50032 1 200 548 ARG . 50032 1 201 549 SER . 50032 1 202 550 TRP . 50032 1 203 551 ALA . 50032 1 204 552 GLY . 50032 1 205 553 GLU . 50032 1 206 554 ARG . 50032 1 207 555 SER . 50032 1 208 556 ARG . 50032 1 209 557 ARG . 50032 1 210 558 GLU . 50032 1 211 559 LEU . 50032 1 212 560 CYS . 50032 1 213 561 SER . 50032 1 214 562 ARG . 50032 1 215 563 LEU . 50032 1 216 564 GLN . 50032 1 217 565 ASP . 50032 1 218 566 GLN . 50032 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 . MET 1 1 50032 1 . GLY 2 2 50032 1 . SER 3 3 50032 1 . SER 4 4 50032 1 . HIS 5 5 50032 1 . HIS 6 6 50032 1 . HIS 7 7 50032 1 . HIS 8 8 50032 1 . HIS 9 9 50032 1 . HIS 10 10 50032 1 . SER 11 11 50032 1 . SER 12 12 50032 1 . GLY 13 13 50032 1 . LEU 14 14 50032 1 . VAL 15 15 50032 1 . PRO 16 16 50032 1 . ARG 17 17 50032 1 . GLY 18 18 50032 1 . SER 19 19 50032 1 . HIS 20 20 50032 1 . MET 21 21 50032 1 . GLU 22 22 50032 1 . PHE 23 23 50032 1 . GLN 24 24 50032 1 . SER 25 25 50032 1 . ASP 26 26 50032 1 . HIS 27 27 50032 1 . ARG 28 28 50032 1 . GLU 29 29 50032 1 . LEU 30 30 50032 1 . ILE 31 31 50032 1 . GLY 32 32 50032 1 . ASP 33 33 50032 1 . TYR 34 34 50032 1 . SER 35 35 50032 1 . LYS 36 36 50032 1 . ALA 37 37 50032 1 . PHE 38 38 50032 1 . LEU 39 39 50032 1 . LEU 40 40 50032 1 . GLN 41 41 50032 1 . THR 42 42 50032 1 . VAL 43 43 50032 1 . ASP 44 44 50032 1 . GLY 45 45 50032 1 . LYS 46 46 50032 1 . HIS 47 47 50032 1 . GLN 48 48 50032 1 . ASP 49 49 50032 1 . LEU 50 50 50032 1 . LYS 51 51 50032 1 . TYR 52 52 50032 1 . ILE 53 53 50032 1 . SER 54 54 50032 1 . PRO 55 55 50032 1 . GLU 56 56 50032 1 . THR 57 57 50032 1 . MET 58 58 50032 1 . VAL 59 59 50032 1 . ALA 60 60 50032 1 . LEU 61 61 50032 1 . LEU 62 62 50032 1 . THR 63 63 50032 1 . GLY 64 64 50032 1 . LYS 65 65 50032 1 . PHE 66 66 50032 1 . SER 67 67 50032 1 . ASN 68 68 50032 1 . ILE 69 69 50032 1 . VAL 70 70 50032 1 . ASP 71 71 50032 1 . LYS 72 72 50032 1 . PHE 73 73 50032 1 . VAL 74 74 50032 1 . ILE 75 75 50032 1 . VAL 76 76 50032 1 . ASP 77 77 50032 1 . CYS 78 78 50032 1 . ARG 79 79 50032 1 . TYR 80 80 50032 1 . PRO 81 81 50032 1 . TYR 82 82 50032 1 . GLU 83 83 50032 1 . TYR 84 84 50032 1 . GLU 85 85 50032 1 . GLY 86 86 50032 1 . GLY 87 87 50032 1 . HIS 88 88 50032 1 . ILE 89 89 50032 1 . LYS 90 90 50032 1 . THR 91 91 50032 1 . ALA 92 92 50032 1 . VAL 93 93 50032 1 . ASN 94 94 50032 1 . LEU 95 95 50032 1 . PRO 96 96 50032 1 . LEU 97 97 50032 1 . GLU 98 98 50032 1 . ARG 99 99 50032 1 . ASP 100 100 50032 1 . ALA 101 101 50032 1 . GLU 102 102 50032 1 . SER 103 103 50032 1 . PHE 104 104 50032 1 . LEU 105 105 50032 1 . LEU 106 106 50032 1 . LYS 107 107 50032 1 . SER 108 108 50032 1 . PRO 109 109 50032 1 . ILE 110 110 50032 1 . ALA 111 111 50032 1 . PRO 112 112 50032 1 . CYS 113 113 50032 1 . SER 114 114 50032 1 . LEU 115 115 50032 1 . ASP 116 116 50032 1 . LYS 117 117 50032 1 . ARG 118 118 50032 1 . VAL 119 119 50032 1 . ILE 120 120 50032 1 . LEU 121 121 50032 1 . ILE 122 122 50032 1 . PHE 123 123 50032 1 . HIS 124 124 50032 1 . CYS 125 125 50032 1 . GLU 126 126 50032 1 . PHE 127 127 50032 1 . SER 128 128 50032 1 . SER 129 129 50032 1 . GLU 130 130 50032 1 . ARG 131 131 50032 1 . GLY 132 132 50032 1 . PRO 133 133 50032 1 . ARG 134 134 50032 1 . MET 135 135 50032 1 . CYS 136 136 50032 1 . ARG 137 137 50032 1 . PHE 138 138 50032 1 . ILE 139 139 50032 1 . ARG 140 140 50032 1 . GLU 141 141 50032 1 . ARG 142 142 50032 1 . ASP 143 143 50032 1 . ARG 144 144 50032 1 . ALA 145 145 50032 1 . VAL 146 146 50032 1 . ASN 147 147 50032 1 . ASP 148 148 50032 1 . TYR 149 149 50032 1 . PRO 150 150 50032 1 . SER 151 151 50032 1 . LEU 152 152 50032 1 . TYR 153 153 50032 1 . TYR 154 154 50032 1 . PRO 155 155 50032 1 . GLU 156 156 50032 1 . MET 157 157 50032 1 . TYR 158 158 50032 1 . ILE 159 159 50032 1 . LEU 160 160 50032 1 . LYS 161 161 50032 1 . GLY 162 162 50032 1 . GLY 163 163 50032 1 . TYR 164 164 50032 1 . LYS 165 165 50032 1 . GLU 166 166 50032 1 . PHE 167 167 50032 1 . PHE 168 168 50032 1 . PRO 169 169 50032 1 . GLN 170 170 50032 1 . HIS 171 171 50032 1 . PRO 172 172 50032 1 . ASN 173 173 50032 1 . PHE 174 174 50032 1 . CYS 175 175 50032 1 . GLU 176 176 50032 1 . PRO 177 177 50032 1 . GLN 178 178 50032 1 . ASP 179 179 50032 1 . TYR 180 180 50032 1 . ARG 181 181 50032 1 . PRO 182 182 50032 1 . MET 183 183 50032 1 . ASN 184 184 50032 1 . HIS 185 185 50032 1 . GLU 186 186 50032 1 . ALA 187 187 50032 1 . PHE 188 188 50032 1 . LYS 189 189 50032 1 . ASP 190 190 50032 1 . GLU 191 191 50032 1 . LEU 192 192 50032 1 . LYS 193 193 50032 1 . THR 194 194 50032 1 . PHE 195 195 50032 1 . ALA 196 196 50032 1 . LEU 197 197 50032 1 . LYS 198 198 50032 1 . THR 199 199 50032 1 . ARG 200 200 50032 1 . SER 201 201 50032 1 . TRP 202 202 50032 1 . ALA 203 203 50032 1 . GLY 204 204 50032 1 . GLU 205 205 50032 1 . ARG 206 206 50032 1 . SER 207 207 50032 1 . ARG 208 208 50032 1 . ARG 209 209 50032 1 . GLU 210 210 50032 1 . LEU 211 211 50032 1 . CYS 212 212 50032 1 . SER 213 213 50032 1 . ARG 214 214 50032 1 . LEU 215 215 50032 1 . GLN 216 216 50032 1 . ASP 217 217 50032 1 . GLN 218 218 50032 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 50032 _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 . . . . . . . . . . . . . 50032 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 50032 _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 BL21GOLD . . plasmid . . pET-28a . . . 50032 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50032 _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 . . . . 50032 1 2 NaH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 50032 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50032 1 4 BMER 'natural abundance' . . . . . . 5 . . mM . . . . 50032 1 5 dithiotreitol 'natural abundance' . . . . . . 2 . . mM . . . . 50032 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 50032 _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 50032 1 pH 6.7 . pH 50032 1 pressure 1 . atm 50032 1 temperature 298 . K 50032 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50032 _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' . . 50032 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50032 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 50032 _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 50032 _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 . . . . . . . . . . . . . . . . 50032 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 50032 _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 . . . . . 50032 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0 internal direct 1 . . . . . 50032 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 50032 _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' . . . 50032 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 22 22 GLU H H 1 8.244 . . 1 . . . . . 370 GLU H . 50032 1 2 . 1 . 1 22 22 GLU N N 15 121.920 . . 1 . . . . . 370 GLU N . 50032 1 3 . 1 . 1 23 23 PHE H H 1 8.125 . . 1 . . . . . 371 PHE H . 50032 1 4 . 1 . 1 23 23 PHE N N 15 120.630 . . 1 . . . . . 371 PHE N . 50032 1 5 . 1 . 1 24 24 GLN H H 1 8.188 . . 1 . . . . . 372 GLN H . 50032 1 6 . 1 . 1 24 24 GLN N N 15 121.887 . . 1 . . . . . 372 GLN N . 50032 1 7 . 1 . 1 25 25 SER H H 1 8.243 . . 1 . . . . . 373 SER H . 50032 1 8 . 1 . 1 25 25 SER N N 15 117.105 . . 1 . . . . . 373 SER N . 50032 1 9 . 1 . 1 26 26 ASP H H 1 8.245 . . 1 . . . . . 374 ASP H . 50032 1 10 . 1 . 1 26 26 ASP N N 15 121.868 . . 1 . . . . . 374 ASP N . 50032 1 11 . 1 . 1 27 27 HIS H H 1 8.256 . . 1 . . . . . 375 HIS H . 50032 1 12 . 1 . 1 27 27 HIS N N 15 119.816 . . 1 . . . . . 375 HIS N . 50032 1 13 . 1 . 1 28 28 ARG H H 1 8.131 . . 1 . . . . . 376 ARG H . 50032 1 14 . 1 . 1 28 28 ARG N N 15 121.442 . . 1 . . . . . 376 ARG N . 50032 1 15 . 1 . 1 29 29 GLU H H 1 8.604 . . 1 . . . . . 377 GLU H . 50032 1 16 . 1 . 1 29 29 GLU N N 15 120.999 . . 1 . . . . . 377 GLU N . 50032 1 17 . 1 . 1 41 41 GLN H H 1 8.447 . . 1 . . . . . 389 GLN H . 50032 1 18 . 1 . 1 41 41 GLN N N 15 120.765 . . 1 . . . . . 389 GLN N . 50032 1 19 . 1 . 1 42 42 THR H H 1 8.007 . . 1 . . . . . 390 THR H . 50032 1 20 . 1 . 1 42 42 THR N N 15 114.924 . . 1 . . . . . 390 THR N . 50032 1 21 . 1 . 1 43 43 VAL H H 1 8.242 . . 1 . . . . . 391 VAL H . 50032 1 22 . 1 . 1 43 43 VAL N N 15 113.558 . . 1 . . . . . 391 VAL N . 50032 1 23 . 1 . 1 44 44 ASP H H 1 8.279 . . 1 . . . . . 392 ASP H . 50032 1 24 . 1 . 1 44 44 ASP N N 15 121.357 . . 1 . . . . . 392 ASP N . 50032 1 25 . 1 . 1 45 45 GLY H H 1 7.654 . . 1 . . . . . 393 GLY H . 50032 1 26 . 1 . 1 45 45 GLY N N 15 108.647 . . 1 . . . . . 393 GLY N . 50032 1 27 . 1 . 1 46 46 LYS H H 1 7.653 . . 1 . . . . . 394 LYS H . 50032 1 28 . 1 . 1 46 46 LYS N N 15 119.361 . . 1 . . . . . 394 LYS N . 50032 1 29 . 1 . 1 47 47 HIS H H 1 7.917 . . 1 . . . . . 395 HIS H . 50032 1 30 . 1 . 1 47 47 HIS N N 15 115.697 . . 1 . . . . . 395 HIS N . 50032 1 31 . 1 . 1 48 48 GLN H H 1 8.960 . . 1 . . . . . 396 GLN H . 50032 1 32 . 1 . 1 48 48 GLN N N 15 123.676 . . 1 . . . . . 396 GLN N . 50032 1 33 . 1 . 1 49 49 ASP H H 1 9.351 . . 1 . . . . . 397 ASP H . 50032 1 34 . 1 . 1 49 49 ASP N N 15 114.635 . . 1 . . . . . 397 ASP N . 50032 1 35 . 1 . 1 50 50 LEU H H 1 7.373 . . 1 . . . . . 398 LEU H . 50032 1 36 . 1 . 1 50 50 LEU N N 15 120.344 . . 1 . . . . . 398 LEU N . 50032 1 37 . 1 . 1 51 51 LYS H H 1 8.463 . . 1 . . . . . 399 LYS H . 50032 1 38 . 1 . 1 51 51 LYS N N 15 118.691 . . 1 . . . . . 399 LYS N . 50032 1 39 . 1 . 1 52 52 TYR H H 1 8.836 . . 1 . . . . . 400 TYR H . 50032 1 40 . 1 . 1 52 52 TYR N N 15 122.084 . . 1 . . . . . 400 TYR N . 50032 1 41 . 1 . 1 53 53 ILE H H 1 8.767 . . 1 . . . . . 401 ILE H . 50032 1 42 . 1 . 1 53 53 ILE N N 15 110.022 . . 1 . . . . . 401 ILE N . 50032 1 43 . 1 . 1 54 54 SER H H 1 8.715 . . 1 . . . . . 402 SER H . 50032 1 44 . 1 . 1 54 54 SER N N 15 116.832 . . 1 . . . . . 402 SER N . 50032 1 45 . 1 . 1 56 56 GLU H H 1 8.277 . . 1 . . . . . 404 GLU H . 50032 1 46 . 1 . 1 56 56 GLU N N 15 116.279 . . 1 . . . . . 404 GLU N . 50032 1 47 . 1 . 1 57 57 THR H H 1 7.795 . . 1 . . . . . 405 THR H . 50032 1 48 . 1 . 1 57 57 THR N N 15 121.688 . . 1 . . . . . 405 THR N . 50032 1 49 . 1 . 1 58 58 MET H H 1 7.669 . . 1 . . . . . 406 MET H . 50032 1 50 . 1 . 1 58 58 MET N N 15 121.856 . . 1 . . . . . 406 MET N . 50032 1 51 . 1 . 1 59 59 VAL H H 1 8.016 . . 1 . . . . . 407 VAL H . 50032 1 52 . 1 . 1 59 59 VAL N N 15 119.308 . . 1 . . . . . 407 VAL N . 50032 1 53 . 1 . 1 60 60 ALA H H 1 7.661 . . 1 . . . . . 408 ALA H . 50032 1 54 . 1 . 1 60 60 ALA N N 15 125.068 . . 1 . . . . . 408 ALA N . 50032 1 55 . 1 . 1 61 61 LEU H H 1 7.678 . . 1 . . . . . 409 LEU H . 50032 1 56 . 1 . 1 61 61 LEU N N 15 118.286 . . 1 . . . . . 409 LEU N . 50032 1 57 . 1 . 1 62 62 LEU H H 1 8.032 . . 1 . . . . . 410 LEU H . 50032 1 58 . 1 . 1 62 62 LEU N N 15 119.715 . . 1 . . . . . 410 LEU N . 50032 1 59 . 1 . 1 63 63 THR H H 1 7.907 . . 1 . . . . . 411 THR H . 50032 1 60 . 1 . 1 63 63 THR N N 15 107.368 . . 1 . . . . . 411 THR N . 50032 1 61 . 1 . 1 64 64 GLY H H 1 7.588 . . 1 . . . . . 412 GLY H . 50032 1 62 . 1 . 1 64 64 GLY N N 15 108.182 . . 1 . . . . . 412 GLY N . 50032 1 63 . 1 . 1 65 65 LYS H H 1 8.161 . . 1 . . . . . 413 LYS H . 50032 1 64 . 1 . 1 65 65 LYS N N 15 119.321 . . 1 . . . . . 413 LYS N . 50032 1 65 . 1 . 1 66 66 PHE H H 1 8.341 . . 1 . . . . . 414 PHE H . 50032 1 66 . 1 . 1 66 66 PHE N N 15 114.047 . . 1 . . . . . 414 PHE N . 50032 1 67 . 1 . 1 67 67 SER H H 1 7.591 . . 1 . . . . . 415 SER H . 50032 1 68 . 1 . 1 67 67 SER N N 15 118.006 . . 1 . . . . . 415 SER N . 50032 1 69 . 1 . 1 68 68 ASN H H 1 8.636 . . 1 . . . . . 416 ASN H . 50032 1 70 . 1 . 1 68 68 ASN N N 15 117.151 . . 1 . . . . . 416 ASN N . 50032 1 71 . 1 . 1 71 71 ASP H H 1 9.139 . . 1 . . . . . 419 ASP H . 50032 1 72 . 1 . 1 71 71 ASP N N 15 128.668 . . 1 . . . . . 419 ASP N . 50032 1 73 . 1 . 1 73 73 PHE H H 1 7.943 . . 1 . . . . . 421 PHE H . 50032 1 74 . 1 . 1 73 73 PHE N N 15 118.427 . . 1 . . . . . 421 PHE N . 50032 1 75 . 1 . 1 74 74 VAL H H 1 7.943 . . 1 . . . . . 422 VAL H . 50032 1 76 . 1 . 1 74 74 VAL N N 15 121.434 . . 1 . . . . . 422 VAL N . 50032 1 77 . 1 . 1 75 75 ILE H H 1 8.944 . . 1 . . . . . 423 ILE H . 50032 1 78 . 1 . 1 75 75 ILE N N 15 128.051 . . 1 . . . . . 423 ILE N . 50032 1 79 . 1 . 1 76 76 VAL H H 1 9.433 . . 1 . . . . . 424 VAL H . 50032 1 80 . 1 . 1 76 76 VAL N N 15 128.807 . . 1 . . . . . 424 VAL N . 50032 1 81 . 1 . 1 77 77 ASP H H 1 8.683 . . 1 . . . . . 425 ASP H . 50032 1 82 . 1 . 1 77 77 ASP N N 15 127.269 . . 1 . . . . . 425 ASP N . 50032 1 83 . 1 . 1 78 78 CYS H H 1 8.259 . . 1 . . . . . 426 CYS H . 50032 1 84 . 1 . 1 78 78 CYS N N 15 124.616 . . 1 . . . . . 426 CYS N . 50032 1 85 . 1 . 1 79 79 ARG H H 1 7.605 . . 1 . . . . . 427 ARG H . 50032 1 86 . 1 . 1 79 79 ARG N N 15 117.319 . . 1 . . . . . 427 ARG N . 50032 1 87 . 1 . 1 80 80 TYR H H 1 7.592 . . 1 . . . . . 428 TYR H . 50032 1 88 . 1 . 1 80 80 TYR N N 15 118.216 . . 1 . . . . . 428 TYR N . 50032 1 89 . 1 . 1 82 82 TYR H H 1 7.015 . . 1 . . . . . 430 TYR H . 50032 1 90 . 1 . 1 82 82 TYR N N 15 110.386 . . 1 . . . . . 430 TYR N . 50032 1 91 . 1 . 1 83 83 GLU H H 1 6.119 . . 1 . . . . . 431 GLU H . 50032 1 92 . 1 . 1 83 83 GLU N N 15 123.379 . . 1 . . . . . 431 GLU N . 50032 1 93 . 1 . 1 84 84 TYR H H 1 6.973 . . 1 . . . . . 432 TYR H . 50032 1 94 . 1 . 1 84 84 TYR N N 15 120.674 . . 1 . . . . . 432 TYR N . 50032 1 95 . 1 . 1 85 85 GLU H H 1 9.083 . . 1 . . . . . 433 GLU H . 50032 1 96 . 1 . 1 85 85 GLU N N 15 120.799 . . 1 . . . . . 433 GLU N . 50032 1 97 . 1 . 1 86 86 GLY H H 1 6.945 . . 1 . . . . . 434 GLY H . 50032 1 98 . 1 . 1 86 86 GLY N N 15 103.904 . . 1 . . . . . 434 GLY N . 50032 1 99 . 1 . 1 87 87 GLY H H 1 6.460 . . 1 . . . . . 435 GLY H . 50032 1 100 . 1 . 1 87 87 GLY N N 15 106.559 . . 1 . . . . . 435 GLY N . 50032 1 101 . 1 . 1 88 88 HIS H H 1 7.532 . . 1 . . . . . 436 HIS H . 50032 1 102 . 1 . 1 88 88 HIS N N 15 123.891 . . 1 . . . . . 436 HIS N . 50032 1 103 . 1 . 1 89 89 ILE H H 1 10.595 . . 1 . . . . . 437 ILE H . 50032 1 104 . 1 . 1 89 89 ILE N N 15 123.848 . . 1 . . . . . 437 ILE N . 50032 1 105 . 1 . 1 91 91 THR H H 1 8.759 . . 1 . . . . . 439 THR H . 50032 1 106 . 1 . 1 91 91 THR N N 15 113.533 . . 1 . . . . . 439 THR N . 50032 1 107 . 1 . 1 92 92 ALA H H 1 8.647 . . 1 . . . . . 440 ALA H . 50032 1 108 . 1 . 1 92 92 ALA N N 15 125.852 . . 1 . . . . . 440 ALA N . 50032 1 109 . 1 . 1 93 93 VAL H H 1 8.979 . . 1 . . . . . 441 VAL H . 50032 1 110 . 1 . 1 93 93 VAL N N 15 121.144 . . 1 . . . . . 441 VAL N . 50032 1 111 . 1 . 1 94 94 ASN H H 1 8.449 . . 1 . . . . . 442 ASN H . 50032 1 112 . 1 . 1 94 94 ASN N N 15 124.774 . . 1 . . . . . 442 ASN N . 50032 1 113 . 1 . 1 95 95 LEU H H 1 7.025 . . 1 . . . . . 443 LEU H . 50032 1 114 . 1 . 1 95 95 LEU N N 15 124.292 . . 1 . . . . . 443 LEU N . 50032 1 115 . 1 . 1 97 97 LEU H H 1 7.362 . . 1 . . . . . 445 LEU H . 50032 1 116 . 1 . 1 97 97 LEU N N 15 114.737 . . 1 . . . . . 445 LEU N . 50032 1 117 . 1 . 1 98 98 GLU H H 1 9.131 . . 1 . . . . . 446 GLU H . 50032 1 118 . 1 . 1 98 98 GLU N N 15 125.240 . . 1 . . . . . 446 GLU N . 50032 1 119 . 1 . 1 99 99 ARG H H 1 8.411 . . 1 . . . . . 447 ARG H . 50032 1 120 . 1 . 1 99 99 ARG N N 15 115.501 . . 1 . . . . . 447 ARG N . 50032 1 121 . 1 . 1 100 100 ASP H H 1 6.874 . . 1 . . . . . 448 ASP H . 50032 1 122 . 1 . 1 100 100 ASP N N 15 118.991 . . 1 . . . . . 448 ASP N . 50032 1 123 . 1 . 1 101 101 ALA H H 1 8.119 . . 1 . . . . . 449 ALA H . 50032 1 124 . 1 . 1 101 101 ALA N N 15 123.415 . . 1 . . . . . 449 ALA N . 50032 1 125 . 1 . 1 102 102 GLU H H 1 8.988 . . 1 . . . . . 450 GLU H . 50032 1 126 . 1 . 1 102 102 GLU N N 15 118.552 . . 1 . . . . . 450 GLU N . 50032 1 127 . 1 . 1 103 103 SER H H 1 7.860 . . 1 . . . . . 451 SER H . 50032 1 128 . 1 . 1 103 103 SER N N 15 113.800 . . 1 . . . . . 451 SER N . 50032 1 129 . 1 . 1 104 104 PHE H H 1 8.173 . . 1 . . . . . 452 PHE H . 50032 1 130 . 1 . 1 104 104 PHE N N 15 119.618 . . 1 . . . . . 452 PHE N . 50032 1 131 . 1 . 1 105 105 LEU H H 1 8.185 . . 1 . . . . . 453 LEU H . 50032 1 132 . 1 . 1 105 105 LEU N N 15 111.951 . . 1 . . . . . 453 LEU N . 50032 1 133 . 1 . 1 106 106 LEU H H 1 8.181 . . 1 . . . . . 454 LEU H . 50032 1 134 . 1 . 1 106 106 LEU N N 15 117.125 . . 1 . . . . . 454 LEU N . 50032 1 135 . 1 . 1 107 107 LYS H H 1 7.188 . . 1 . . . . . 455 LYS H . 50032 1 136 . 1 . 1 107 107 LYS N N 15 120.986 . . 1 . . . . . 455 LYS N . 50032 1 137 . 1 . 1 108 108 SER H H 1 7.771 . . 1 . . . . . 456 SER H . 50032 1 138 . 1 . 1 108 108 SER N N 15 112.976 . . 1 . . . . . 456 SER N . 50032 1 139 . 1 . 1 120 120 ILE H H 1 8.015 . . 1 . . . . . 468 ILE H . 50032 1 140 . 1 . 1 120 120 ILE N N 15 123.354 . . 1 . . . . . 468 ILE N . 50032 1 141 . 1 . 1 121 121 LEU H H 1 7.443 . . 1 . . . . . 469 LEU H . 50032 1 142 . 1 . 1 121 121 LEU N N 15 121.508 . . 1 . . . . . 469 LEU N . 50032 1 143 . 1 . 1 122 122 ILE H H 1 8.804 . . 1 . . . . . 470 ILE H . 50032 1 144 . 1 . 1 122 122 ILE N N 15 122.155 . . 1 . . . . . 470 ILE N . 50032 1 145 . 1 . 1 123 123 PHE H H 1 9.542 . . 1 . . . . . 471 PHE H . 50032 1 146 . 1 . 1 123 123 PHE N N 15 123.732 . . 1 . . . . . 471 PHE N . 50032 1 147 . 1 . 1 124 124 HIS H H 1 8.920 . . 1 . . . . . 472 HIS H . 50032 1 148 . 1 . 1 124 124 HIS N N 15 113.945 . . 1 . . . . . 472 HIS N . 50032 1 149 . 1 . 1 134 134 ARG H H 1 7.695 . . 1 . . . . . 482 ARG H . 50032 1 150 . 1 . 1 134 134 ARG N N 15 115.608 . . 1 . . . . . 482 ARG N . 50032 1 151 . 1 . 1 135 135 MET H H 1 7.990 . . 1 . . . . . 483 MET H . 50032 1 152 . 1 . 1 135 135 MET N N 15 121.049 . . 1 . . . . . 483 MET N . 50032 1 153 . 1 . 1 136 136 CYS H H 1 7.723 . . 1 . . . . . 484 CYS H . 50032 1 154 . 1 . 1 136 136 CYS N N 15 119.799 . . 1 . . . . . 484 CYS N . 50032 1 155 . 1 . 1 137 137 ARG H H 1 7.667 . . 1 . . . . . 485 ARG H . 50032 1 156 . 1 . 1 137 137 ARG N N 15 116.440 . . 1 . . . . . 485 ARG N . 50032 1 157 . 1 . 1 138 138 PHE H H 1 8.089 . . 1 . . . . . 486 PHE H . 50032 1 158 . 1 . 1 138 138 PHE N N 15 121.512 . . 1 . . . . . 486 PHE N . 50032 1 159 . 1 . 1 139 139 ILE H H 1 8.255 . . 1 . . . . . 487 ILE H . 50032 1 160 . 1 . 1 139 139 ILE N N 15 118.944 . . 1 . . . . . 487 ILE N . 50032 1 161 . 1 . 1 140 140 ARG H H 1 7.553 . . 1 . . . . . 488 ARG H . 50032 1 162 . 1 . 1 140 140 ARG N N 15 118.445 . . 1 . . . . . 488 ARG N . 50032 1 163 . 1 . 1 141 141 GLU H H 1 7.987 . . 1 . . . . . 489 GLU H . 50032 1 164 . 1 . 1 141 141 GLU N N 15 119.644 . . 1 . . . . . 489 GLU N . 50032 1 165 . 1 . 1 142 142 ARG H H 1 7.954 . . 1 . . . . . 490 ARG H . 50032 1 166 . 1 . 1 142 142 ARG N N 15 119.388 . . 1 . . . . . 490 ARG N . 50032 1 167 . 1 . 1 143 143 ASP H H 1 8.755 . . 1 . . . . . 491 ASP H . 50032 1 168 . 1 . 1 143 143 ASP N N 15 121.818 . . 1 . . . . . 491 ASP N . 50032 1 169 . 1 . 1 144 144 ARG H H 1 8.468 . . 1 . . . . . 492 ARG H . 50032 1 170 . 1 . 1 144 144 ARG N N 15 116.621 . . 1 . . . . . 492 ARG N . 50032 1 171 . 1 . 1 145 145 ALA H H 1 7.563 . . 1 . . . . . 493 ALA H . 50032 1 172 . 1 . 1 145 145 ALA N N 15 118.978 . . 1 . . . . . 493 ALA N . 50032 1 173 . 1 . 1 146 146 VAL H H 1 7.337 . . 1 . . . . . 494 VAL H . 50032 1 174 . 1 . 1 146 146 VAL N N 15 108.872 . . 1 . . . . . 494 VAL N . 50032 1 175 . 1 . 1 147 147 ASN H H 1 7.030 . . 1 . . . . . 495 ASN H . 50032 1 176 . 1 . 1 147 147 ASN N N 15 120.462 . . 1 . . . . . 495 ASN N . 50032 1 177 . 1 . 1 148 148 ASP H H 1 8.740 . . 1 . . . . . 496 ASP H . 50032 1 178 . 1 . 1 148 148 ASP N N 15 120.576 . . 1 . . . . . 496 ASP N . 50032 1 179 . 1 . 1 149 149 TYR H H 1 8.782 . . 1 . . . . . 497 TYR H . 50032 1 180 . 1 . 1 149 149 TYR N N 15 128.177 . . 1 . . . . . 497 TYR N . 50032 1 181 . 1 . 1 157 157 MET H H 1 9.852 . . 1 . . . . . 505 MET H . 50032 1 182 . 1 . 1 157 157 MET N N 15 116.145 . . 1 . . . . . 505 MET N . 50032 1 183 . 1 . 1 158 158 TYR H H 1 8.802 . . 1 . . . . . 506 TYR H . 50032 1 184 . 1 . 1 158 158 TYR N N 15 117.739 . . 1 . . . . . 506 TYR N . 50032 1 185 . 1 . 1 159 159 ILE H H 1 9.372 . . 1 . . . . . 507 ILE H . 50032 1 186 . 1 . 1 159 159 ILE N N 15 120.240 . . 1 . . . . . 507 ILE N . 50032 1 187 . 1 . 1 160 160 LEU H H 1 7.697 . . 1 . . . . . 508 LEU H . 50032 1 188 . 1 . 1 160 160 LEU N N 15 125.166 . . 1 . . . . . 508 LEU N . 50032 1 189 . 1 . 1 161 161 LYS H H 1 9.637 . . 1 . . . . . 509 LYS H . 50032 1 190 . 1 . 1 161 161 LYS N N 15 136.780 . . 1 . . . . . 509 LYS N . 50032 1 191 . 1 . 1 162 162 GLY H H 1 9.522 . . 1 . . . . . 510 GLY H . 50032 1 192 . 1 . 1 162 162 GLY N N 15 118.373 . . 1 . . . . . 510 GLY N . 50032 1 193 . 1 . 1 163 163 GLY H H 1 7.360 . . 1 . . . . . 511 GLY H . 50032 1 194 . 1 . 1 163 163 GLY N N 15 101.769 . . 1 . . . . . 511 GLY N . 50032 1 195 . 1 . 1 165 165 LYS H H 1 8.849 . . 1 . . . . . 513 LYS H . 50032 1 196 . 1 . 1 165 165 LYS N N 15 115.481 . . 1 . . . . . 513 LYS N . 50032 1 197 . 1 . 1 166 166 GLU H H 1 6.568 . . 1 . . . . . 514 GLU H . 50032 1 198 . 1 . 1 166 166 GLU N N 15 111.385 . . 1 . . . . . 514 GLU N . 50032 1 199 . 1 . 1 167 167 PHE H H 1 7.367 . . 1 . . . . . 515 PHE H . 50032 1 200 . 1 . 1 167 167 PHE N N 15 121.260 . . 1 . . . . . 515 PHE N . 50032 1 201 . 1 . 1 168 168 PHE H H 1 7.721 . . 1 . . . . . 516 PHE H . 50032 1 202 . 1 . 1 168 168 PHE N N 15 117.800 . . 1 . . . . . 516 PHE N . 50032 1 203 . 1 . 1 170 170 GLN H H 1 6.278 . . 1 . . . . . 518 GLN H . 50032 1 204 . 1 . 1 170 170 GLN N N 15 112.260 . . 1 . . . . . 518 GLN N . 50032 1 205 . 1 . 1 171 171 HIS H H 1 7.083 . . 1 . . . . . 519 HIS H . 50032 1 206 . 1 . 1 171 171 HIS N N 15 115.503 . . 1 . . . . . 519 HIS N . 50032 1 207 . 1 . 1 173 173 ASN H H 1 8.316 . . 1 . . . . . 521 ASN H . 50032 1 208 . 1 . 1 173 173 ASN N N 15 111.588 . . 1 . . . . . 521 ASN N . 50032 1 209 . 1 . 1 174 174 PHE H H 1 7.988 . . 1 . . . . . 522 PHE H . 50032 1 210 . 1 . 1 174 174 PHE N N 15 117.969 . . 1 . . . . . 522 PHE N . 50032 1 211 . 1 . 1 175 175 CYS H H 1 7.684 . . 1 . . . . . 523 CYS H . 50032 1 212 . 1 . 1 175 175 CYS N N 15 119.311 . . 1 . . . . . 523 CYS N . 50032 1 213 . 1 . 1 176 176 GLU H H 1 9.268 . . 1 . . . . . 524 GLU H . 50032 1 214 . 1 . 1 176 176 GLU N N 15 122.092 . . 1 . . . . . 524 GLU N . 50032 1 215 . 1 . 1 178 178 GLN H H 1 8.485 . . 1 . . . . . 526 GLN H . 50032 1 216 . 1 . 1 178 178 GLN N N 15 119.316 . . 1 . . . . . 526 GLN N . 50032 1 217 . 1 . 1 179 179 ASP H H 1 7.972 . . 1 . . . . . 527 ASP H . 50032 1 218 . 1 . 1 179 179 ASP N N 15 123.838 . . 1 . . . . . 527 ASP N . 50032 1 219 . 1 . 1 180 180 TYR H H 1 9.000 . . 1 . . . . . 528 TYR H . 50032 1 220 . 1 . 1 180 180 TYR N N 15 120.188 . . 1 . . . . . 528 TYR N . 50032 1 221 . 1 . 1 181 181 ARG H H 1 9.101 . . 1 . . . . . 529 ARG H . 50032 1 222 . 1 . 1 181 181 ARG N N 15 133.770 . . 1 . . . . . 529 ARG N . 50032 1 223 . 1 . 1 183 183 MET H H 1 8.381 . . 1 . . . . . 531 MET H . 50032 1 224 . 1 . 1 183 183 MET N N 15 122.518 . . 1 . . . . . 531 MET N . 50032 1 225 . 1 . 1 184 184 ASN H H 1 8.446 . . 1 . . . . . 532 ASN H . 50032 1 226 . 1 . 1 184 184 ASN N N 15 113.839 . . 1 . . . . . 532 ASN N . 50032 1 227 . 1 . 1 185 185 HIS H H 1 7.475 . . 1 . . . . . 533 HIS H . 50032 1 228 . 1 . 1 185 185 HIS N N 15 120.463 . . 1 . . . . . 533 HIS N . 50032 1 229 . 1 . 1 186 186 GLU H H 1 8.841 . . 1 . . . . . 534 GLU H . 50032 1 230 . 1 . 1 186 186 GLU N N 15 129.932 . . 1 . . . . . 534 GLU N . 50032 1 231 . 1 . 1 187 187 ALA H H 1 10.520 . . 1 . . . . . 535 ALA H . 50032 1 232 . 1 . 1 187 187 ALA N N 15 124.376 . . 1 . . . . . 535 ALA N . 50032 1 233 . 1 . 1 188 188 PHE H H 1 7.768 . . 1 . . . . . 536 PHE H . 50032 1 234 . 1 . 1 188 188 PHE N N 15 117.327 . . 1 . . . . . 536 PHE N . 50032 1 235 . 1 . 1 189 189 LYS H H 1 7.193 . . 1 . . . . . 537 LYS H . 50032 1 236 . 1 . 1 189 189 LYS N N 15 119.416 . . 1 . . . . . 537 LYS N . 50032 1 237 . 1 . 1 190 190 ASP H H 1 8.604 . . 1 . . . . . 538 ASP H . 50032 1 238 . 1 . 1 190 190 ASP N N 15 119.537 . . 1 . . . . . 538 ASP N . 50032 1 239 . 1 . 1 191 191 GLU H H 1 8.070 . . 1 . . . . . 539 GLU H . 50032 1 240 . 1 . 1 191 191 GLU N N 15 123.195 . . 1 . . . . . 539 GLU N . 50032 1 241 . 1 . 1 192 192 LEU H H 1 8.320 . . 1 . . . . . 540 LEU H . 50032 1 242 . 1 . 1 192 192 LEU N N 15 122.051 . . 1 . . . . . 540 LEU N . 50032 1 243 . 1 . 1 193 193 LYS H H 1 7.682 . . 1 . . . . . 541 LYS H . 50032 1 244 . 1 . 1 193 193 LYS N N 15 117.730 . . 1 . . . . . 541 LYS N . 50032 1 245 . 1 . 1 194 194 THR H H 1 7.787 . . 1 . . . . . 542 THR H . 50032 1 246 . 1 . 1 194 194 THR N N 15 113.651 . . 1 . . . . . 542 THR N . 50032 1 247 . 1 . 1 197 197 LEU H H 1 7.505 . . 1 . . . . . 545 LEU H . 50032 1 248 . 1 . 1 197 197 LEU N N 15 117.484 . . 1 . . . . . 545 LEU N . 50032 1 249 . 1 . 1 198 198 LYS H H 1 7.743 . . 1 . . . . . 546 LYS H . 50032 1 250 . 1 . 1 198 198 LYS N N 15 118.523 . . 1 . . . . . 546 LYS N . 50032 1 251 . 1 . 1 199 199 THR H H 1 7.662 . . 1 . . . . . 547 THR H . 50032 1 252 . 1 . 1 199 199 THR N N 15 109.916 . . 1 . . . . . 547 THR N . 50032 1 253 . 1 . 1 200 200 ARG H H 1 7.789 . . 1 . . . . . 548 ARG H . 50032 1 254 . 1 . 1 200 200 ARG N N 15 121.504 . . 1 . . . . . 548 ARG N . 50032 1 255 . 1 . 1 201 201 SER H H 1 8.230 . . 1 . . . . . 549 SER H . 50032 1 256 . 1 . 1 201 201 SER N N 15 115.882 . . 1 . . . . . 549 SER N . 50032 1 257 . 1 . 1 202 202 TRP H H 1 8.062 . . 1 . . . . . 550 TRP H . 50032 1 258 . 1 . 1 202 202 TRP HE1 H 1 10.180 . . 1 . . . . . 550 TRP HE1 . 50032 1 259 . 1 . 1 202 202 TRP N N 15 123.078 . . 1 . . . . . 550 TRP N . 50032 1 260 . 1 . 1 202 202 TRP NE1 N 15 129.727 . . 1 . . . . . 550 TRP NE1 . 50032 1 261 . 1 . 1 203 203 ALA H H 1 8.105 . . 1 . . . . . 551 ALA H . 50032 1 262 . 1 . 1 203 203 ALA N N 15 125.459 . . 1 . . . . . 551 ALA N . 50032 1 263 . 1 . 1 204 204 GLY H H 1 7.568 . . 1 . . . . . 552 GLY H . 50032 1 264 . 1 . 1 204 204 GLY N N 15 107.077 . . 1 . . . . . 552 GLY N . 50032 1 265 . 1 . 1 205 205 GLU H H 1 8.146 . . 1 . . . . . 553 GLU H . 50032 1 266 . 1 . 1 205 205 GLU N N 15 121.105 . . 1 . . . . . 553 GLU N . 50032 1 267 . 1 . 1 206 206 ARG H H 1 8.320 . . 1 . . . . . 554 ARG H . 50032 1 268 . 1 . 1 206 206 ARG N N 15 121.352 . . 1 . . . . . 554 ARG N . 50032 1 269 . 1 . 1 208 208 ARG H H 1 8.195 . . 1 . . . . . 556 ARG H . 50032 1 270 . 1 . 1 208 208 ARG N N 15 122.632 . . 1 . . . . . 556 ARG N . 50032 1 271 . 1 . 1 209 209 ARG H H 1 8.174 . . 1 . . . . . 557 ARG H . 50032 1 272 . 1 . 1 209 209 ARG N N 15 121.269 . . 1 . . . . . 557 ARG N . 50032 1 273 . 1 . 1 210 210 GLU H H 1 8.269 . . 1 . . . . . 558 GLU H . 50032 1 274 . 1 . 1 210 210 GLU N N 15 120.694 . . 1 . . . . . 558 GLU N . 50032 1 275 . 1 . 1 211 211 LEU H H 1 8.061 . . 1 . . . . . 559 LEU H . 50032 1 276 . 1 . 1 211 211 LEU N N 15 121.865 . . 1 . . . . . 559 LEU N . 50032 1 277 . 1 . 1 212 212 CYS H H 1 8.121 . . 1 . . . . . 560 CYS H . 50032 1 278 . 1 . 1 212 212 CYS N N 15 119.088 . . 1 . . . . . 560 CYS N . 50032 1 279 . 1 . 1 214 214 ARG H H 1 8.234 . . 1 . . . . . 562 ARG H . 50032 1 280 . 1 . 1 214 214 ARG N N 15 122.686 . . 1 . . . . . 562 ARG N . 50032 1 281 . 1 . 1 215 215 LEU H H 1 8.133 . . 1 . . . . . 563 LEU H . 50032 1 282 . 1 . 1 215 215 LEU N N 15 122.651 . . 1 . . . . . 563 LEU N . 50032 1 283 . 1 . 1 216 216 GLN H H 1 8.206 . . 1 . . . . . 564 GLN H . 50032 1 284 . 1 . 1 216 216 GLN N N 15 119.861 . . 1 . . . . . 564 GLN N . 50032 1 285 . 1 . 1 217 217 ASP H H 1 8.216 . . 1 . . . . . 565 ASP H . 50032 1 286 . 1 . 1 217 217 ASP N N 15 121.413 . . 1 . . . . . 565 ASP N . 50032 1 287 . 1 . 1 218 218 GLN H H 1 7.743 . . 1 . . . . . 566 GLN H . 50032 1 288 . 1 . 1 218 218 GLN N N 15 124.577 . . 1 . . . . . 566 GLN N . 50032 1 stop_ save_