data_52861 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52861 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments for human JIP1 353-553 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-15 _Entry.Accession_date 2025-01-15 _Entry.Last_release_date 2025-01-29 _Entry.Original_release_date 2025-01-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Thibault Orand . . . . 52861 2 Elise Delaforge . . . . 52861 3 Malene Jensen . . . . 52861 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'SIGNAL group, Institute of Structural Biology' . 52861 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52861 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 283 52861 '15N chemical shifts' 88 52861 '1H chemical shifts' 88 52861 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 . . 2025-03-29 2025-01-15 update BMRB 'update entry citation' 52861 1 . . 2025-02-10 2025-01-15 original author 'original release' 52861 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50814 'Assignment of the SH3 domain which is part of the construct assigned here but is not visible in our experimental conditions' 52861 BMRB 52858 'Backbone 1H, 13C and 15N chemical shift assignments for human JIP1 1-145' 52861 BMRB 52859 'Backbone 1H, 13C and 15N chemical shift assignments for human JIP1 116-266' 52861 BMRB 52860 'Backbone 1H, 13C and 15N chemical shift assignments for human JIP1 245-372' 52861 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52861 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39999166 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bipartite binding of the intrinsically disordered scaffold protein JIP1 to the kinase JNK1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 122 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2419915122 _Citation.Page_last e2419915122 _Citation.Year 2025 _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 Thibault Orand T. . . . 52861 1 2 Elise Delaforge E. . . . 52861 1 3 Alexandra Lee A. . . . 52861 1 4 Jaka Kragelj J. . . . 52861 1 5 Maud Tengo M. . . . 52861 1 6 Laura Tengo L. . . . 52861 1 7 Martin Blackledge M. . . . 52861 1 8 Elisabetta 'Boeri Erba' E. . . . 52861 1 9 Roger Davis R. J. . . 52861 1 10 Andres Palencia A. . . . 52861 1 11 'Malene Ringkjobing' Jensen M. R. . . 52861 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52861 _Assembly.ID 1 _Assembly.Name 'JIP1 353-553' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'JIP1 353-553' 1 $entity_1 . . yes native no no . . . 52861 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52861 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RGSLGEPPPPPRASLSSDTS ALSYDSVKYTLVVDEHAQLE LVSLRPCFGDYSDESDSATV YDNCASVSSPYESAIGEEYE EAPRPQPPACLSEDSTPDEP DVHFSKKFLNVFMSGRSRSS SAESFGLFSCIINGEEQEQT HRAIFRFVPRHEDELELEVD DPLLVELQAEDYWYEAYNMR TGARGVFPAYYAIEVTKEPE H ; _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 201 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9UQF2 . JIP1 . . . . . . . . . . . . . . 52861 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 353 ARG . 52861 1 2 354 GLY . 52861 1 3 355 SER . 52861 1 4 356 LEU . 52861 1 5 357 GLY . 52861 1 6 358 GLU . 52861 1 7 359 PRO . 52861 1 8 360 PRO . 52861 1 9 361 PRO . 52861 1 10 362 PRO . 52861 1 11 363 PRO . 52861 1 12 364 ARG . 52861 1 13 365 ALA . 52861 1 14 366 SER . 52861 1 15 367 LEU . 52861 1 16 368 SER . 52861 1 17 369 SER . 52861 1 18 370 ASP . 52861 1 19 371 THR . 52861 1 20 372 SER . 52861 1 21 373 ALA . 52861 1 22 374 LEU . 52861 1 23 375 SER . 52861 1 24 376 TYR . 52861 1 25 377 ASP . 52861 1 26 378 SER . 52861 1 27 379 VAL . 52861 1 28 380 LYS . 52861 1 29 381 TYR . 52861 1 30 382 THR . 52861 1 31 383 LEU . 52861 1 32 384 VAL . 52861 1 33 385 VAL . 52861 1 34 386 ASP . 52861 1 35 387 GLU . 52861 1 36 388 HIS . 52861 1 37 389 ALA . 52861 1 38 390 GLN . 52861 1 39 391 LEU . 52861 1 40 392 GLU . 52861 1 41 393 LEU . 52861 1 42 394 VAL . 52861 1 43 395 SER . 52861 1 44 396 LEU . 52861 1 45 397 ARG . 52861 1 46 398 PRO . 52861 1 47 399 CYS . 52861 1 48 400 PHE . 52861 1 49 401 GLY . 52861 1 50 402 ASP . 52861 1 51 403 TYR . 52861 1 52 404 SER . 52861 1 53 405 ASP . 52861 1 54 406 GLU . 52861 1 55 407 SER . 52861 1 56 408 ASP . 52861 1 57 409 SER . 52861 1 58 410 ALA . 52861 1 59 411 THR . 52861 1 60 412 VAL . 52861 1 61 413 TYR . 52861 1 62 414 ASP . 52861 1 63 415 ASN . 52861 1 64 416 CYS . 52861 1 65 417 ALA . 52861 1 66 418 SER . 52861 1 67 419 VAL . 52861 1 68 420 SER . 52861 1 69 421 SER . 52861 1 70 422 PRO . 52861 1 71 423 TYR . 52861 1 72 424 GLU . 52861 1 73 425 SER . 52861 1 74 426 ALA . 52861 1 75 427 ILE . 52861 1 76 428 GLY . 52861 1 77 429 GLU . 52861 1 78 430 GLU . 52861 1 79 431 TYR . 52861 1 80 432 GLU . 52861 1 81 433 GLU . 52861 1 82 434 ALA . 52861 1 83 435 PRO . 52861 1 84 436 ARG . 52861 1 85 437 PRO . 52861 1 86 438 GLN . 52861 1 87 439 PRO . 52861 1 88 440 PRO . 52861 1 89 441 ALA . 52861 1 90 442 CYS . 52861 1 91 443 LEU . 52861 1 92 444 SER . 52861 1 93 445 GLU . 52861 1 94 446 ASP . 52861 1 95 447 SER . 52861 1 96 448 THR . 52861 1 97 449 PRO . 52861 1 98 450 ASP . 52861 1 99 451 GLU . 52861 1 100 452 PRO . 52861 1 101 453 ASP . 52861 1 102 454 VAL . 52861 1 103 455 HIS . 52861 1 104 456 PHE . 52861 1 105 457 SER . 52861 1 106 458 LYS . 52861 1 107 459 LYS . 52861 1 108 460 PHE . 52861 1 109 461 LEU . 52861 1 110 462 ASN . 52861 1 111 463 VAL . 52861 1 112 464 PHE . 52861 1 113 465 MET . 52861 1 114 466 SER . 52861 1 115 467 GLY . 52861 1 116 468 ARG . 52861 1 117 469 SER . 52861 1 118 470 ARG . 52861 1 119 471 SER . 52861 1 120 472 SER . 52861 1 121 473 SER . 52861 1 122 474 ALA . 52861 1 123 475 GLU . 52861 1 124 476 SER . 52861 1 125 477 PHE . 52861 1 126 478 GLY . 52861 1 127 479 LEU . 52861 1 128 480 PHE . 52861 1 129 481 SER . 52861 1 130 482 CYS . 52861 1 131 483 ILE . 52861 1 132 484 ILE . 52861 1 133 485 ASN . 52861 1 134 486 GLY . 52861 1 135 487 GLU . 52861 1 136 488 GLU . 52861 1 137 489 GLN . 52861 1 138 490 GLU . 52861 1 139 491 GLN . 52861 1 140 492 THR . 52861 1 141 493 HIS . 52861 1 142 494 ARG . 52861 1 143 495 ALA . 52861 1 144 496 ILE . 52861 1 145 497 PHE . 52861 1 146 498 ARG . 52861 1 147 499 PHE . 52861 1 148 500 VAL . 52861 1 149 501 PRO . 52861 1 150 502 ARG . 52861 1 151 503 HIS . 52861 1 152 504 GLU . 52861 1 153 505 ASP . 52861 1 154 506 GLU . 52861 1 155 507 LEU . 52861 1 156 508 GLU . 52861 1 157 509 LEU . 52861 1 158 510 GLU . 52861 1 159 511 VAL . 52861 1 160 512 ASP . 52861 1 161 513 ASP . 52861 1 162 514 PRO . 52861 1 163 515 LEU . 52861 1 164 516 LEU . 52861 1 165 517 VAL . 52861 1 166 518 GLU . 52861 1 167 519 LEU . 52861 1 168 520 GLN . 52861 1 169 521 ALA . 52861 1 170 522 GLU . 52861 1 171 523 ASP . 52861 1 172 524 TYR . 52861 1 173 525 TRP . 52861 1 174 526 TYR . 52861 1 175 527 GLU . 52861 1 176 528 ALA . 52861 1 177 529 TYR . 52861 1 178 530 ASN . 52861 1 179 531 MET . 52861 1 180 532 ARG . 52861 1 181 533 THR . 52861 1 182 534 GLY . 52861 1 183 535 ALA . 52861 1 184 536 ARG . 52861 1 185 537 GLY . 52861 1 186 538 VAL . 52861 1 187 539 PHE . 52861 1 188 540 PRO . 52861 1 189 541 ALA . 52861 1 190 542 TYR . 52861 1 191 543 TYR . 52861 1 192 544 ALA . 52861 1 193 545 ILE . 52861 1 194 546 GLU . 52861 1 195 547 VAL . 52861 1 196 548 THR . 52861 1 197 549 LYS . 52861 1 198 550 GLU . 52861 1 199 551 PRO . 52861 1 200 552 GLU . 52861 1 201 553 HIS . 52861 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 . ARG 1 1 52861 1 . GLY 2 2 52861 1 . SER 3 3 52861 1 . LEU 4 4 52861 1 . GLY 5 5 52861 1 . GLU 6 6 52861 1 . PRO 7 7 52861 1 . PRO 8 8 52861 1 . PRO 9 9 52861 1 . PRO 10 10 52861 1 . PRO 11 11 52861 1 . ARG 12 12 52861 1 . ALA 13 13 52861 1 . SER 14 14 52861 1 . LEU 15 15 52861 1 . SER 16 16 52861 1 . SER 17 17 52861 1 . ASP 18 18 52861 1 . THR 19 19 52861 1 . SER 20 20 52861 1 . ALA 21 21 52861 1 . LEU 22 22 52861 1 . SER 23 23 52861 1 . TYR 24 24 52861 1 . ASP 25 25 52861 1 . SER 26 26 52861 1 . VAL 27 27 52861 1 . LYS 28 28 52861 1 . TYR 29 29 52861 1 . THR 30 30 52861 1 . LEU 31 31 52861 1 . VAL 32 32 52861 1 . VAL 33 33 52861 1 . ASP 34 34 52861 1 . GLU 35 35 52861 1 . HIS 36 36 52861 1 . ALA 37 37 52861 1 . GLN 38 38 52861 1 . LEU 39 39 52861 1 . GLU 40 40 52861 1 . LEU 41 41 52861 1 . VAL 42 42 52861 1 . SER 43 43 52861 1 . LEU 44 44 52861 1 . ARG 45 45 52861 1 . PRO 46 46 52861 1 . CYS 47 47 52861 1 . PHE 48 48 52861 1 . GLY 49 49 52861 1 . ASP 50 50 52861 1 . TYR 51 51 52861 1 . SER 52 52 52861 1 . ASP 53 53 52861 1 . GLU 54 54 52861 1 . SER 55 55 52861 1 . ASP 56 56 52861 1 . SER 57 57 52861 1 . ALA 58 58 52861 1 . THR 59 59 52861 1 . VAL 60 60 52861 1 . TYR 61 61 52861 1 . ASP 62 62 52861 1 . ASN 63 63 52861 1 . CYS 64 64 52861 1 . ALA 65 65 52861 1 . SER 66 66 52861 1 . VAL 67 67 52861 1 . SER 68 68 52861 1 . SER 69 69 52861 1 . PRO 70 70 52861 1 . TYR 71 71 52861 1 . GLU 72 72 52861 1 . SER 73 73 52861 1 . ALA 74 74 52861 1 . ILE 75 75 52861 1 . GLY 76 76 52861 1 . GLU 77 77 52861 1 . GLU 78 78 52861 1 . TYR 79 79 52861 1 . GLU 80 80 52861 1 . GLU 81 81 52861 1 . ALA 82 82 52861 1 . PRO 83 83 52861 1 . ARG 84 84 52861 1 . PRO 85 85 52861 1 . GLN 86 86 52861 1 . PRO 87 87 52861 1 . PRO 88 88 52861 1 . ALA 89 89 52861 1 . CYS 90 90 52861 1 . LEU 91 91 52861 1 . SER 92 92 52861 1 . GLU 93 93 52861 1 . ASP 94 94 52861 1 . SER 95 95 52861 1 . THR 96 96 52861 1 . PRO 97 97 52861 1 . ASP 98 98 52861 1 . GLU 99 99 52861 1 . PRO 100 100 52861 1 . ASP 101 101 52861 1 . VAL 102 102 52861 1 . HIS 103 103 52861 1 . PHE 104 104 52861 1 . SER 105 105 52861 1 . LYS 106 106 52861 1 . LYS 107 107 52861 1 . PHE 108 108 52861 1 . LEU 109 109 52861 1 . ASN 110 110 52861 1 . VAL 111 111 52861 1 . PHE 112 112 52861 1 . MET 113 113 52861 1 . SER 114 114 52861 1 . GLY 115 115 52861 1 . ARG 116 116 52861 1 . SER 117 117 52861 1 . ARG 118 118 52861 1 . SER 119 119 52861 1 . SER 120 120 52861 1 . SER 121 121 52861 1 . ALA 122 122 52861 1 . GLU 123 123 52861 1 . SER 124 124 52861 1 . PHE 125 125 52861 1 . GLY 126 126 52861 1 . LEU 127 127 52861 1 . PHE 128 128 52861 1 . SER 129 129 52861 1 . CYS 130 130 52861 1 . ILE 131 131 52861 1 . ILE 132 132 52861 1 . ASN 133 133 52861 1 . GLY 134 134 52861 1 . GLU 135 135 52861 1 . GLU 136 136 52861 1 . GLN 137 137 52861 1 . GLU 138 138 52861 1 . GLN 139 139 52861 1 . THR 140 140 52861 1 . HIS 141 141 52861 1 . ARG 142 142 52861 1 . ALA 143 143 52861 1 . ILE 144 144 52861 1 . PHE 145 145 52861 1 . ARG 146 146 52861 1 . PHE 147 147 52861 1 . VAL 148 148 52861 1 . PRO 149 149 52861 1 . ARG 150 150 52861 1 . HIS 151 151 52861 1 . GLU 152 152 52861 1 . ASP 153 153 52861 1 . GLU 154 154 52861 1 . LEU 155 155 52861 1 . GLU 156 156 52861 1 . LEU 157 157 52861 1 . GLU 158 158 52861 1 . VAL 159 159 52861 1 . ASP 160 160 52861 1 . ASP 161 161 52861 1 . PRO 162 162 52861 1 . LEU 163 163 52861 1 . LEU 164 164 52861 1 . VAL 165 165 52861 1 . GLU 166 166 52861 1 . LEU 167 167 52861 1 . GLN 168 168 52861 1 . ALA 169 169 52861 1 . GLU 170 170 52861 1 . ASP 171 171 52861 1 . TYR 172 172 52861 1 . TRP 173 173 52861 1 . TYR 174 174 52861 1 . GLU 175 175 52861 1 . ALA 176 176 52861 1 . TYR 177 177 52861 1 . ASN 178 178 52861 1 . MET 179 179 52861 1 . ARG 180 180 52861 1 . THR 181 181 52861 1 . GLY 182 182 52861 1 . ALA 183 183 52861 1 . ARG 184 184 52861 1 . GLY 185 185 52861 1 . VAL 186 186 52861 1 . PHE 187 187 52861 1 . PRO 188 188 52861 1 . ALA 189 189 52861 1 . TYR 190 190 52861 1 . TYR 191 191 52861 1 . ALA 192 192 52861 1 . ILE 193 193 52861 1 . GLU 194 194 52861 1 . VAL 195 195 52861 1 . THR 196 196 52861 1 . LYS 197 197 52861 1 . GLU 198 198 52861 1 . PRO 199 199 52861 1 . GLU 200 200 52861 1 . HIS 201 201 52861 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 52861 _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 . . . . . . . . . . . . . 52861 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 52861 _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 . . . plasmid . . pET-28a . . . 52861 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52861 _Sample.ID 1 _Sample.Name 'JIP1 353-553' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'JIP1 353-553' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 385 . . uM . . . . 52861 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 52861 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52861 1 4 glycerol 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 52861 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 52861 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 52861 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'JIP1 353-553' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 52861 1 pH 7.1 . pH 52861 1 pressure 1 . atm 52861 1 temperature 278.15 . K 52861 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52861 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52861 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52861 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 52861 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52861 _Software.ID 3 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52861 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52861 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 52861 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52861 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52861 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52861 1 4 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52861 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52861 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52861 1 7 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52861 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 52861 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'JIP1 353-553' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 5.083 internal indirect 0.25146 . . . . . 52861 1 H 1 water protons . . . . ppm 5.083 internal direct 1 . . . . . 52861 1 N 15 water protons . . . . ppm 5.083 internal indirect 0.10134 . . . . . 52861 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 52861 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'JIP1 353-553' _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 ; JIP1 490-549 is an SH3 dimer that homodimerizes and is not visible under our experimental conditions. The assigned chemical shift of the SH3 domain can be found in BMRB 50814. The two resonances from R436 and Q438 do exist but could not be definitively assigned to 436 or 438 due to the similarity of R and Q chemical shifts and their positions in between prolines. The resonances for 435 and 436 are interchangeable with 437 and 438. ; _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' . . . 52861 1 2 '3D HNCO' . . . 52861 1 3 '3D HN(CO)CA' . . . 52861 1 4 '3D HN(CO)CACB' . . . 52861 1 5 '3D HNCACB' . . . 52861 1 6 '3D HNCA' . . . 52861 1 7 '3D HN(CA)CO' . . . 52861 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52861 1 2 $software_2 . . 52861 1 3 $software_3 . . 52861 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 2 2 GLY H H 1 8.778 . . . . . . . . 354 G HN . 52861 1 2 . 1 . 1 2 2 GLY C C 13 174.320 . . . . . . . . 354 G CO . 52861 1 3 . 1 . 1 2 2 GLY CA C 13 45.254 . . . . . . . . 354 G CA . 52861 1 4 . 1 . 1 2 2 GLY N N 15 110.242 . . . . . . . . 354 G N . 52861 1 5 . 1 . 1 3 3 SER H H 1 8.397 . . . . . . . . 355 S HN . 52861 1 6 . 1 . 1 3 3 SER C C 13 174.878 . . . . . . . . 355 S CO . 52861 1 7 . 1 . 1 3 3 SER CA C 13 58.428 . . . . . . . . 355 S CA . 52861 1 8 . 1 . 1 3 3 SER CB C 13 63.912 . . . . . . . . 355 S CB . 52861 1 9 . 1 . 1 3 3 SER N N 15 116.025 . . . . . . . . 355 S N . 52861 1 10 . 1 . 1 4 4 LEU H H 1 8.549 . . . . . . . . 356 L HN . 52861 1 11 . 1 . 1 4 4 LEU C C 13 177.998 . . . . . . . . 356 L CO . 52861 1 12 . 1 . 1 4 4 LEU CA C 13 55.505 . . . . . . . . 356 L CA . 52861 1 13 . 1 . 1 4 4 LEU CB C 13 42.165 . . . . . . . . 356 L CB . 52861 1 14 . 1 . 1 4 4 LEU N N 15 123.990 . . . . . . . . 356 L N . 52861 1 15 . 1 . 1 5 5 GLY H H 1 8.479 . . . . . . . . 357 G HN . 52861 1 16 . 1 . 1 5 5 GLY C C 13 173.773 . . . . . . . . 357 G CO . 52861 1 17 . 1 . 1 5 5 GLY CA C 13 44.976 . . . . . . . . 357 G CA . 52861 1 18 . 1 . 1 5 5 GLY N N 15 109.648 . . . . . . . . 357 G N . 52861 1 19 . 1 . 1 6 6 GLU H H 1 8.323 . . . . . . . . 358 E HN . 52861 1 20 . 1 . 1 6 6 GLU C C 13 174.250 . . . . . . . . 358 E CO . 52861 1 21 . 1 . 1 6 6 GLU CA C 13 54.235 . . . . . . . . 358 E CA . 52861 1 22 . 1 . 1 6 6 GLU CB C 13 29.702 . . . . . . . . 358 E CB . 52861 1 23 . 1 . 1 6 6 GLU N N 15 121.934 . . . . . . . . 358 E N . 52861 1 24 . 1 . 1 11 11 PRO C C 13 177.019 . . . . . . . . 363 P CO . 52861 1 25 . 1 . 1 11 11 PRO CA C 13 62.806 . . . . . . . . 363 P CA . 52861 1 26 . 1 . 1 11 11 PRO CB C 13 32.082 . . . . . . . . 363 P CB . 52861 1 27 . 1 . 1 12 12 ARG H H 1 8.562 . . . . . . . . 364 R HN . 52861 1 28 . 1 . 1 12 12 ARG C C 13 176.335 . . . . . . . . 364 R CO . 52861 1 29 . 1 . 1 12 12 ARG CA C 13 56.105 . . . . . . . . 364 R CA . 52861 1 30 . 1 . 1 12 12 ARG CB C 13 30.931 . . . . . . . . 364 R CB . 52861 1 31 . 1 . 1 12 12 ARG N N 15 121.894 . . . . . . . . 364 R N . 52861 1 32 . 1 . 1 13 13 ALA H H 1 8.584 . . . . . . . . 365 A HN . 52861 1 33 . 1 . 1 13 13 ALA C C 13 177.831 . . . . . . . . 365 A CO . 52861 1 34 . 1 . 1 13 13 ALA CA C 13 52.623 . . . . . . . . 365 A CA . 52861 1 35 . 1 . 1 13 13 ALA CB C 13 19.330 . . . . . . . . 365 A CB . 52861 1 36 . 1 . 1 13 13 ALA N N 15 126.028 . . . . . . . . 365 A N . 52861 1 37 . 1 . 1 14 14 SER H H 1 8.466 . . . . . . . . 366 S HN . 52861 1 38 . 1 . 1 14 14 SER C C 13 174.652 . . . . . . . . 366 S CO . 52861 1 39 . 1 . 1 14 14 SER CA C 13 58.248 . . . . . . . . 366 S CA . 52861 1 40 . 1 . 1 14 14 SER CB C 13 63.810 . . . . . . . . 366 S CB . 52861 1 41 . 1 . 1 14 14 SER N N 15 115.496 . . . . . . . . 366 S N . 52861 1 42 . 1 . 1 15 15 LEU H H 1 8.481 . . . . . . . . 367 L HN . 52861 1 43 . 1 . 1 15 15 LEU C C 13 176.935 . . . . . . . . 367 L CO . 52861 1 44 . 1 . 1 15 15 LEU CA C 13 55.199 . . . . . . . . 367 L CA . 52861 1 45 . 1 . 1 15 15 LEU CB C 13 42.359 . . . . . . . . 367 L CB . 52861 1 46 . 1 . 1 15 15 LEU N N 15 124.396 . . . . . . . . 367 L N . 52861 1 47 . 1 . 1 16 16 SER H H 1 8.484 . . . . . . . . 368 S HN . 52861 1 48 . 1 . 1 16 16 SER C C 13 174.779 . . . . . . . . 368 S CO . 52861 1 49 . 1 . 1 16 16 SER CA C 13 58.420 . . . . . . . . 368 S CA . 52861 1 50 . 1 . 1 16 16 SER CB C 13 63.747 . . . . . . . . 368 S CB . 52861 1 51 . 1 . 1 16 16 SER N N 15 116.884 . . . . . . . . 368 S N . 52861 1 52 . 1 . 1 17 17 SER H H 1 8.461 . . . . . . . . 369 S HN . 52861 1 53 . 1 . 1 17 17 SER C C 13 174.369 . . . . . . . . 369 S CO . 52861 1 54 . 1 . 1 17 17 SER CA C 13 58.478 . . . . . . . . 369 S CA . 52861 1 55 . 1 . 1 17 17 SER CB C 13 63.732 . . . . . . . . 369 S CB . 52861 1 56 . 1 . 1 17 17 SER N N 15 117.761 . . . . . . . . 369 S N . 52861 1 57 . 1 . 1 18 18 ASP H H 1 8.447 . . . . . . . . 370 D HN . 52861 1 58 . 1 . 1 18 18 ASP C C 13 176.946 . . . . . . . . 370 D CO . 52861 1 59 . 1 . 1 18 18 ASP CA C 13 54.447 . . . . . . . . 370 D CA . 52861 1 60 . 1 . 1 18 18 ASP CB C 13 41.041 . . . . . . . . 370 D CB . 52861 1 61 . 1 . 1 18 18 ASP N N 15 122.558 . . . . . . . . 370 D N . 52861 1 62 . 1 . 1 19 19 THR H H 1 8.335 . . . . . . . . 371 T HN . 52861 1 63 . 1 . 1 19 19 THR C C 13 175.211 . . . . . . . . 371 T CO . 52861 1 64 . 1 . 1 19 19 THR CA C 13 62.122 . . . . . . . . 371 T CA . 52861 1 65 . 1 . 1 19 19 THR CB C 13 69.376 . . . . . . . . 371 T CB . 52861 1 66 . 1 . 1 19 19 THR N N 15 115.027 . . . . . . . . 371 T N . 52861 1 67 . 1 . 1 20 20 SER H H 1 8.475 . . . . . . . . 372 S HN . 52861 1 68 . 1 . 1 20 20 SER C C 13 174.605 . . . . . . . . 372 S CO . 52861 1 69 . 1 . 1 20 20 SER CA C 13 59.110 . . . . . . . . 372 S CA . 52861 1 70 . 1 . 1 20 20 SER CB C 13 63.740 . . . . . . . . 372 S CB . 52861 1 71 . 1 . 1 20 20 SER N N 15 118.708 . . . . . . . . 372 S N . 52861 1 72 . 1 . 1 21 21 ALA H H 1 8.347 . . . . . . . . 373 A HN . 52861 1 73 . 1 . 1 21 21 ALA C C 13 177.853 . . . . . . . . 373 A CO . 52861 1 74 . 1 . 1 21 21 ALA CA C 13 52.717 . . . . . . . . 373 A CA . 52861 1 75 . 1 . 1 21 21 ALA CB C 13 19.131 . . . . . . . . 373 A CB . 52861 1 76 . 1 . 1 21 21 ALA N N 15 125.795 . . . . . . . . 373 A N . 52861 1 77 . 1 . 1 22 22 LEU H H 1 8.200 . . . . . . . . 374 L HN . 52861 1 78 . 1 . 1 22 22 LEU C C 13 177.497 . . . . . . . . 374 L CO . 52861 1 79 . 1 . 1 22 22 LEU CA C 13 55.223 . . . . . . . . 374 L CA . 52861 1 80 . 1 . 1 22 22 LEU CB C 13 42.243 . . . . . . . . 374 L CB . 52861 1 81 . 1 . 1 22 22 LEU N N 15 120.871 . . . . . . . . 374 L N . 52861 1 82 . 1 . 1 23 23 SER H H 1 8.258 . . . . . . . . 375 S HN . 52861 1 83 . 1 . 1 23 23 SER C C 13 174.434 . . . . . . . . 375 S CO . 52861 1 84 . 1 . 1 23 23 SER CA C 13 58.050 . . . . . . . . 375 S CA . 52861 1 85 . 1 . 1 23 23 SER CB C 13 63.874 . . . . . . . . 375 S CB . 52861 1 86 . 1 . 1 23 23 SER N N 15 116.101 . . . . . . . . 375 S N . 52861 1 87 . 1 . 1 24 24 TYR H H 1 8.327 . . . . . . . . 376 Y HN . 52861 1 88 . 1 . 1 24 24 TYR C C 13 175.639 . . . . . . . . 376 Y CO . 52861 1 89 . 1 . 1 24 24 TYR CA C 13 58.190 . . . . . . . . 376 Y CA . 52861 1 90 . 1 . 1 24 24 TYR CB C 13 38.752 . . . . . . . . 376 Y CB . 52861 1 91 . 1 . 1 24 24 TYR N N 15 122.521 . . . . . . . . 376 Y N . 52861 1 92 . 1 . 1 25 25 ASP H H 1 8.360 . . . . . . . . 377 D HN . 52861 1 93 . 1 . 1 25 25 ASP C C 13 176.265 . . . . . . . . 377 D CO . 52861 1 94 . 1 . 1 25 25 ASP CA C 13 54.331 . . . . . . . . 377 D CA . 52861 1 95 . 1 . 1 25 25 ASP CB C 13 41.122 . . . . . . . . 377 D CB . 52861 1 96 . 1 . 1 25 25 ASP N N 15 121.635 . . . . . . . . 377 D N . 52861 1 97 . 1 . 1 26 26 SER H H 1 8.241 . . . . . . . . 378 S HN . 52861 1 98 . 1 . 1 26 26 SER C C 13 174.917 . . . . . . . . 378 S CO . 52861 1 99 . 1 . 1 26 26 SER CA C 13 58.961 . . . . . . . . 378 S CA . 52861 1 100 . 1 . 1 26 26 SER CB C 13 63.705 . . . . . . . . 378 S CB . 52861 1 101 . 1 . 1 26 26 SER N N 15 116.514 . . . . . . . . 378 S N . 52861 1 102 . 1 . 1 27 27 VAL H H 1 8.181 . . . . . . . . 379 V HN . 52861 1 103 . 1 . 1 27 27 VAL C C 13 176.304 . . . . . . . . 379 V CO . 52861 1 104 . 1 . 1 27 27 VAL CA C 13 62.985 . . . . . . . . 379 V CA . 52861 1 105 . 1 . 1 27 27 VAL CB C 13 32.393 . . . . . . . . 379 V CB . 52861 1 106 . 1 . 1 27 27 VAL N N 15 122.239 . . . . . . . . 379 V N . 52861 1 107 . 1 . 1 28 28 LYS H H 1 8.272 . . . . . . . . 380 K HN . 52861 1 108 . 1 . 1 28 28 LYS C C 13 176.305 . . . . . . . . 380 K CO . 52861 1 109 . 1 . 1 28 28 LYS CA C 13 56.331 . . . . . . . . 380 K CA . 52861 1 110 . 1 . 1 28 28 LYS CB C 13 33.072 . . . . . . . . 380 K CB . 52861 1 111 . 1 . 1 28 28 LYS N N 15 124.177 . . . . . . . . 380 K N . 52861 1 112 . 1 . 1 29 29 TYR H H 1 8.264 . . . . . . . . 381 Y HN . 52861 1 113 . 1 . 1 29 29 TYR C C 13 175.751 . . . . . . . . 381 Y CO . 52861 1 114 . 1 . 1 29 29 TYR CA C 13 57.881 . . . . . . . . 381 Y CA . 52861 1 115 . 1 . 1 29 29 TYR CB C 13 39.036 . . . . . . . . 381 Y CB . 52861 1 116 . 1 . 1 29 29 TYR N N 15 121.281 . . . . . . . . 381 Y N . 52861 1 117 . 1 . 1 30 30 THR H H 1 8.160 . . . . . . . . 382 T HN . 52861 1 118 . 1 . 1 30 30 THR C C 13 173.689 . . . . . . . . 382 T CO . 52861 1 119 . 1 . 1 30 30 THR CA C 13 61.784 . . . . . . . . 382 T CA . 52861 1 120 . 1 . 1 30 30 THR CB C 13 70.012 . . . . . . . . 382 T CB . 52861 1 121 . 1 . 1 30 30 THR N N 15 117.029 . . . . . . . . 382 T N . 52861 1 122 . 1 . 1 31 31 LEU H H 1 8.318 . . . . . . . . 383 L HN . 52861 1 123 . 1 . 1 31 31 LEU C C 13 176.960 . . . . . . . . 383 L CO . 52861 1 124 . 1 . 1 31 31 LEU CA C 13 55.241 . . . . . . . . 383 L CA . 52861 1 125 . 1 . 1 31 31 LEU CB C 13 42.441 . . . . . . . . 383 L CB . 52861 1 126 . 1 . 1 31 31 LEU N N 15 125.683 . . . . . . . . 383 L N . 52861 1 127 . 1 . 1 32 32 VAL H H 1 8.384 . . . . . . . . 384 V HN . 52861 1 128 . 1 . 1 32 32 VAL C C 13 176.096 . . . . . . . . 384 V CO . 52861 1 129 . 1 . 1 32 32 VAL CA C 13 62.358 . . . . . . . . 384 V CA . 52861 1 130 . 1 . 1 32 32 VAL CB C 13 32.785 . . . . . . . . 384 V CB . 52861 1 131 . 1 . 1 32 32 VAL N N 15 123.889 . . . . . . . . 384 V N . 52861 1 132 . 1 . 1 33 33 VAL H H 1 8.467 . . . . . . . . 385 V HN . 52861 1 133 . 1 . 1 33 33 VAL C C 13 175.708 . . . . . . . . 385 V CO . 52861 1 134 . 1 . 1 33 33 VAL CA C 13 62.213 . . . . . . . . 385 V CA . 52861 1 135 . 1 . 1 33 33 VAL CB C 13 33.007 . . . . . . . . 385 V CB . 52861 1 136 . 1 . 1 33 33 VAL N N 15 125.745 . . . . . . . . 385 V N . 52861 1 137 . 1 . 1 34 34 ASP H H 1 8.567 . . . . . . . . 386 D HN . 52861 1 138 . 1 . 1 34 34 ASP C C 13 176.547 . . . . . . . . 386 D CO . 52861 1 139 . 1 . 1 34 34 ASP CA C 13 53.933 . . . . . . . . 386 D CA . 52861 1 140 . 1 . 1 34 34 ASP CB C 13 41.281 . . . . . . . . 386 D CB . 52861 1 141 . 1 . 1 34 34 ASP N N 15 125.170 . . . . . . . . 386 D N . 52861 1 142 . 1 . 1 35 35 GLU H H 1 8.751 . . . . . . . . 387 E HN . 52861 1 143 . 1 . 1 35 35 GLU C C 13 176.877 . . . . . . . . 387 E CO . 52861 1 144 . 1 . 1 35 35 GLU CA C 13 57.506 . . . . . . . . 387 E CA . 52861 1 145 . 1 . 1 35 35 GLU CB C 13 29.934 . . . . . . . . 387 E CB . 52861 1 146 . 1 . 1 35 35 GLU N N 15 123.147 . . . . . . . . 387 E N . 52861 1 147 . 1 . 1 36 36 HIS H H 1 8.549 . . . . . . . . 388 H HN . 52861 1 148 . 1 . 1 36 36 HIS C C 13 175.276 . . . . . . . . 388 H CO . 52861 1 149 . 1 . 1 36 36 HIS CA C 13 56.335 . . . . . . . . 388 H CA . 52861 1 150 . 1 . 1 36 36 HIS CB C 13 29.523 . . . . . . . . 388 H CB . 52861 1 151 . 1 . 1 36 36 HIS N N 15 119.053 . . . . . . . . 388 H N . 52861 1 152 . 1 . 1 37 37 ALA H H 1 8.155 . . . . . . . . 389 A HN . 52861 1 153 . 1 . 1 37 37 ALA C C 13 178.082 . . . . . . . . 389 A CO . 52861 1 154 . 1 . 1 37 37 ALA CA C 13 53.052 . . . . . . . . 389 A CA . 52861 1 155 . 1 . 1 37 37 ALA CB C 13 18.997 . . . . . . . . 389 A CB . 52861 1 156 . 1 . 1 37 37 ALA N N 15 124.189 . . . . . . . . 389 A N . 52861 1 157 . 1 . 1 38 38 GLN H H 1 8.466 . . . . . . . . 390 Q HN . 52861 1 158 . 1 . 1 38 38 GLN C C 13 176.355 . . . . . . . . 390 Q CO . 52861 1 159 . 1 . 1 38 38 GLN CA C 13 56.010 . . . . . . . . 390 Q CA . 52861 1 160 . 1 . 1 38 38 GLN CB C 13 29.190 . . . . . . . . 390 Q CB . 52861 1 161 . 1 . 1 38 38 GLN N N 15 119.511 . . . . . . . . 390 Q N . 52861 1 162 . 1 . 1 39 39 LEU H H 1 8.322 . . . . . . . . 391 L HN . 52861 1 163 . 1 . 1 39 39 LEU C C 13 177.708 . . . . . . . . 391 L CO . 52861 1 164 . 1 . 1 39 39 LEU CA C 13 55.548 . . . . . . . . 391 L CA . 52861 1 165 . 1 . 1 39 39 LEU CB C 13 42.323 . . . . . . . . 391 L CB . 52861 1 166 . 1 . 1 39 39 LEU N N 15 123.315 . . . . . . . . 391 L N . 52861 1 167 . 1 . 1 40 40 GLU H H 1 8.471 . . . . . . . . 392 E HN . 52861 1 168 . 1 . 1 40 40 GLU C C 13 176.495 . . . . . . . . 392 E CO . 52861 1 169 . 1 . 1 40 40 GLU CA C 13 56.585 . . . . . . . . 392 E CA . 52861 1 170 . 1 . 1 40 40 GLU CB C 13 30.202 . . . . . . . . 392 E CB . 52861 1 171 . 1 . 1 40 40 GLU N N 15 121.641 . . . . . . . . 392 E N . 52861 1 172 . 1 . 1 41 41 LEU H H 1 8.321 . . . . . . . . 393 L HN . 52861 1 173 . 1 . 1 41 41 LEU C C 13 177.680 . . . . . . . . 393 L CO . 52861 1 174 . 1 . 1 41 41 LEU CA C 13 55.411 . . . . . . . . 393 L CA . 52861 1 175 . 1 . 1 41 41 LEU CB C 13 42.220 . . . . . . . . 393 L CB . 52861 1 176 . 1 . 1 41 41 LEU N N 15 123.409 . . . . . . . . 393 L N . 52861 1 177 . 1 . 1 42 42 VAL H H 1 8.235 . . . . . . . . 394 V HN . 52861 1 178 . 1 . 1 42 42 VAL C C 13 176.322 . . . . . . . . 394 V CO . 52861 1 179 . 1 . 1 42 42 VAL CA C 13 62.542 . . . . . . . . 394 V CA . 52861 1 180 . 1 . 1 42 42 VAL CB C 13 32.788 . . . . . . . . 394 V CB . 52861 1 181 . 1 . 1 42 42 VAL N N 15 121.381 . . . . . . . . 394 V N . 52861 1 182 . 1 . 1 43 43 SER H H 1 8.449 . . . . . . . . 395 S HN . 52861 1 183 . 1 . 1 43 43 SER C C 13 174.413 . . . . . . . . 395 S CO . 52861 1 184 . 1 . 1 43 43 SER CA C 13 58.282 . . . . . . . . 395 S CA . 52861 1 185 . 1 . 1 43 43 SER CB C 13 63.704 . . . . . . . . 395 S CB . 52861 1 186 . 1 . 1 43 43 SER N N 15 119.528 . . . . . . . . 395 S N . 52861 1 187 . 1 . 1 44 44 LEU H H 1 8.369 . . . . . . . . 396 L HN . 52861 1 188 . 1 . 1 44 44 LEU C C 13 177.156 . . . . . . . . 396 L CO . 52861 1 189 . 1 . 1 44 44 LEU CA C 13 55.010 . . . . . . . . 396 L CA . 52861 1 190 . 1 . 1 44 44 LEU CB C 13 42.336 . . . . . . . . 396 L CB . 52861 1 191 . 1 . 1 44 44 LEU N N 15 124.613 . . . . . . . . 396 L N . 52861 1 192 . 1 . 1 45 45 ARG H H 1 8.369 . . . . . . . . 397 R HN . 52861 1 193 . 1 . 1 45 45 ARG C C 13 174.180 . . . . . . . . 397 R CO . 52861 1 194 . 1 . 1 45 45 ARG CA C 13 53.997 . . . . . . . . 397 R CA . 52861 1 195 . 1 . 1 45 45 ARG CB C 13 30.235 . . . . . . . . 397 R CB . 52861 1 196 . 1 . 1 45 45 ARG N N 15 123.262 . . . . . . . . 397 R N . 52861 1 197 . 1 . 1 46 46 PRO C C 13 176.705 . . . . . . . . 398 P CO . 52861 1 198 . 1 . 1 46 46 PRO CA C 13 63.076 . . . . . . . . 398 P CA . 52861 1 199 . 1 . 1 46 46 PRO CB C 13 32.148 . . . . . . . . 398 P CB . 52861 1 200 . 1 . 1 47 47 CYS H H 1 8.573 . . . . . . . . 399 C HN . 52861 1 201 . 1 . 1 47 47 CYS C C 13 174.416 . . . . . . . . 399 C CO . 52861 1 202 . 1 . 1 47 47 CYS CA C 13 58.478 . . . . . . . . 399 C CA . 52861 1 203 . 1 . 1 47 47 CYS CB C 13 28.133 . . . . . . . . 399 C CB . 52861 1 204 . 1 . 1 47 47 CYS N N 15 119.784 . . . . . . . . 399 C N . 52861 1 205 . 1 . 1 48 48 PHE H H 1 8.461 . . . . . . . . 400 F HN . 52861 1 206 . 1 . 1 48 48 PHE C C 13 176.177 . . . . . . . . 400 F CO . 52861 1 207 . 1 . 1 48 48 PHE CA C 13 57.990 . . . . . . . . 400 F CA . 52861 1 208 . 1 . 1 48 48 PHE CB C 13 39.693 . . . . . . . . 400 F CB . 52861 1 209 . 1 . 1 48 48 PHE N N 15 122.689 . . . . . . . . 400 F N . 52861 1 210 . 1 . 1 49 49 GLY H H 1 8.426 . . . . . . . . 401 G HN . 52861 1 211 . 1 . 1 49 49 GLY C C 13 173.483 . . . . . . . . 401 G CO . 52861 1 212 . 1 . 1 49 49 GLY CA C 13 45.167 . . . . . . . . 401 G CA . 52861 1 213 . 1 . 1 49 49 GLY N N 15 110.870 . . . . . . . . 401 G N . 52861 1 214 . 1 . 1 50 50 ASP H H 1 8.238 . . . . . . . . 402 D HN . 52861 1 215 . 1 . 1 50 50 ASP C C 13 175.976 . . . . . . . . 402 D CO . 52861 1 216 . 1 . 1 50 50 ASP CA C 13 54.182 . . . . . . . . 402 D CA . 52861 1 217 . 1 . 1 50 50 ASP CB C 13 41.174 . . . . . . . . 402 D CB . 52861 1 218 . 1 . 1 50 50 ASP N N 15 120.593 . . . . . . . . 402 D N . 52861 1 219 . 1 . 1 51 51 TYR H H 1 8.305 . . . . . . . . 403 Y HN . 52861 1 220 . 1 . 1 51 51 TYR C C 13 175.861 . . . . . . . . 403 Y CO . 52861 1 221 . 1 . 1 51 51 TYR CA C 13 57.908 . . . . . . . . 403 Y CA . 52861 1 222 . 1 . 1 51 51 TYR CB C 13 38.701 . . . . . . . . 403 Y CB . 52861 1 223 . 1 . 1 51 51 TYR N N 15 121.008 . . . . . . . . 403 Y N . 52861 1 224 . 1 . 1 52 52 SER H H 1 8.282 . . . . . . . . 404 S HN . 52861 1 225 . 1 . 1 52 52 SER C C 13 174.025 . . . . . . . . 404 S CO . 52861 1 226 . 1 . 1 52 52 SER CA C 13 58.251 . . . . . . . . 404 S CA . 52861 1 227 . 1 . 1 52 52 SER CB C 13 64.057 . . . . . . . . 404 S CB . 52861 1 228 . 1 . 1 52 52 SER N N 15 118.098 . . . . . . . . 404 S N . 52861 1 229 . 1 . 1 53 53 ASP H H 1 8.528 . . . . . . . . 405 D HN . 52861 1 230 . 1 . 1 53 53 ASP C C 13 176.561 . . . . . . . . 405 D CO . 52861 1 231 . 1 . 1 53 53 ASP CA C 13 54.393 . . . . . . . . 405 D CA . 52861 1 232 . 1 . 1 53 53 ASP CB C 13 41.243 . . . . . . . . 405 D CB . 52861 1 233 . 1 . 1 53 53 ASP N N 15 123.008 . . . . . . . . 405 D N . 52861 1 234 . 1 . 1 54 54 GLU H H 1 8.527 . . . . . . . . 406 E HN . 52861 1 235 . 1 . 1 54 54 GLU C C 13 177.764 . . . . . . . . 406 E CO . 52861 1 236 . 1 . 1 54 54 GLU CA C 13 55.207 . . . . . . . . 406 E CA . 52861 1 237 . 1 . 1 54 54 GLU CB C 13 30.035 . . . . . . . . 406 E CB . 52861 1 238 . 1 . 1 54 54 GLU N N 15 121.722 . . . . . . . . 406 E N . 52861 1 239 . 1 . 1 55 55 SER H H 1 8.489 . . . . . . . . 407 S HN . 52861 1 240 . 1 . 1 55 55 SER C C 13 174.672 . . . . . . . . 407 S CO . 52861 1 241 . 1 . 1 55 55 SER CA C 13 58.998 . . . . . . . . 407 S CA . 52861 1 242 . 1 . 1 55 55 SER CB C 13 63.864 . . . . . . . . 407 S CB . 52861 1 243 . 1 . 1 55 55 SER N N 15 116.734 . . . . . . . . 407 S N . 52861 1 244 . 1 . 1 56 56 ASP H H 1 8.507 . . . . . . . . 408 D HN . 52861 1 245 . 1 . 1 56 56 ASP C C 13 176.624 . . . . . . . . 408 D CO . 52861 1 246 . 1 . 1 56 56 ASP CA C 13 54.483 . . . . . . . . 408 D CA . 52861 1 247 . 1 . 1 56 56 ASP CB C 13 41.166 . . . . . . . . 408 D CB . 52861 1 248 . 1 . 1 56 56 ASP N N 15 122.693 . . . . . . . . 408 D N . 52861 1 249 . 1 . 1 57 57 SER H H 1 8.337 . . . . . . . . 409 S HN . 52861 1 250 . 1 . 1 57 57 SER C C 13 174.550 . . . . . . . . 409 S CO . 52861 1 251 . 1 . 1 57 57 SER CA C 13 58.748 . . . . . . . . 409 S CA . 52861 1 252 . 1 . 1 57 57 SER CB C 13 63.702 . . . . . . . . 409 S CB . 52861 1 253 . 1 . 1 57 57 SER N N 15 116.466 . . . . . . . . 409 S N . 52861 1 254 . 1 . 1 58 58 ALA H H 1 8.406 . . . . . . . . 410 A HN . 52861 1 255 . 1 . 1 58 58 ALA C C 13 178.063 . . . . . . . . 410 A CO . 52861 1 256 . 1 . 1 58 58 ALA CA C 13 52.771 . . . . . . . . 410 A CA . 52861 1 257 . 1 . 1 58 58 ALA CB C 13 19.295 . . . . . . . . 410 A CB . 52861 1 258 . 1 . 1 58 58 ALA N N 15 125.804 . . . . . . . . 410 A N . 52861 1 259 . 1 . 1 59 59 THR H H 1 8.231 . . . . . . . . 411 T HN . 52861 1 260 . 1 . 1 59 59 THR C C 13 174.293 . . . . . . . . 411 T CO . 52861 1 261 . 1 . 1 59 59 THR CA C 13 62.445 . . . . . . . . 411 T CA . 52861 1 262 . 1 . 1 59 59 THR CB C 13 69.843 . . . . . . . . 411 T CB . 52861 1 263 . 1 . 1 59 59 THR N N 15 115.089 . . . . . . . . 411 T N . 52861 1 264 . 1 . 1 60 60 VAL H H 1 8.233 . . . . . . . . 412 V HN . 52861 1 265 . 1 . 1 60 60 VAL C C 13 175.780 . . . . . . . . 412 V CO . 52861 1 266 . 1 . 1 60 60 VAL CA C 13 62.257 . . . . . . . . 412 V CA . 52861 1 267 . 1 . 1 60 60 VAL CB C 13 32.831 . . . . . . . . 412 V CB . 52861 1 268 . 1 . 1 60 60 VAL N N 15 123.741 . . . . . . . . 412 V N . 52861 1 269 . 1 . 1 61 61 TYR H H 1 8.456 . . . . . . . . 413 Y HN . 52861 1 270 . 1 . 1 61 61 TYR C C 13 175.524 . . . . . . . . 413 Y CO . 52861 1 271 . 1 . 1 61 61 TYR CA C 13 57.853 . . . . . . . . 413 Y CA . 52861 1 272 . 1 . 1 61 61 TYR CB C 13 38.998 . . . . . . . . 413 Y CB . 52861 1 273 . 1 . 1 61 61 TYR N N 15 124.795 . . . . . . . . 413 Y N . 52861 1 274 . 1 . 1 62 62 ASP H H 1 8.383 . . . . . . . . 414 D HN . 52861 1 275 . 1 . 1 62 62 ASP C C 13 175.952 . . . . . . . . 414 D CO . 52861 1 276 . 1 . 1 62 62 ASP CA C 13 54.139 . . . . . . . . 414 D CA . 52861 1 277 . 1 . 1 62 62 ASP CB C 13 41.288 . . . . . . . . 414 D CB . 52861 1 278 . 1 . 1 62 62 ASP N N 15 122.698 . . . . . . . . 414 D N . 52861 1 279 . 1 . 1 63 63 ASN H H 1 8.500 . . . . . . . . 415 N HN . 52861 1 280 . 1 . 1 63 63 ASN C C 13 175.528 . . . . . . . . 415 N CO . 52861 1 281 . 1 . 1 63 63 ASN CA C 13 53.448 . . . . . . . . 415 N CA . 52861 1 282 . 1 . 1 63 63 ASN CB C 13 38.694 . . . . . . . . 415 N CB . 52861 1 283 . 1 . 1 63 63 ASN N N 15 119.918 . . . . . . . . 415 N N . 52861 1 284 . 1 . 1 64 64 CYS H H 1 8.461 . . . . . . . . 416 C HN . 52861 1 285 . 1 . 1 64 64 CYS C C 13 174.585 . . . . . . . . 416 C CO . 52861 1 286 . 1 . 1 64 64 CYS CA C 13 58.940 . . . . . . . . 416 C CA . 52861 1 287 . 1 . 1 64 64 CYS CB C 13 27.899 . . . . . . . . 416 C CB . 52861 1 288 . 1 . 1 64 64 CYS N N 15 119.412 . . . . . . . . 416 C N . 52861 1 289 . 1 . 1 65 65 ALA H H 1 8.407 . . . . . . . . 417 A HN . 52861 1 290 . 1 . 1 65 65 ALA C C 13 177.881 . . . . . . . . 417 A CO . 52861 1 291 . 1 . 1 65 65 ALA CA C 13 52.772 . . . . . . . . 417 A CA . 52861 1 292 . 1 . 1 65 65 ALA CB C 13 19.222 . . . . . . . . 417 A CB . 52861 1 293 . 1 . 1 65 65 ALA N N 15 126.014 . . . . . . . . 417 A N . 52861 1 294 . 1 . 1 66 66 SER H H 1 8.403 . . . . . . . . 418 S HN . 52861 1 295 . 1 . 1 66 66 SER C C 13 174.646 . . . . . . . . 418 S CO . 52861 1 296 . 1 . 1 66 66 SER CA C 13 58.318 . . . . . . . . 418 S CA . 52861 1 297 . 1 . 1 66 66 SER CB C 13 63.753 . . . . . . . . 418 S CB . 52861 1 298 . 1 . 1 66 66 SER N N 15 115.568 . . . . . . . . 418 S N . 52861 1 299 . 1 . 1 67 67 VAL H H 1 8.302 . . . . . . . . 419 V HN . 52861 1 300 . 1 . 1 67 67 VAL C C 13 176.281 . . . . . . . . 419 V CO . 52861 1 301 . 1 . 1 67 67 VAL CA C 13 62.083 . . . . . . . . 419 V CA . 52861 1 302 . 1 . 1 67 67 VAL CB C 13 32.985 . . . . . . . . 419 V CB . 52861 1 303 . 1 . 1 67 67 VAL N N 15 121.892 . . . . . . . . 419 V N . 52861 1 304 . 1 . 1 68 68 SER H H 1 8.522 . . . . . . . . 420 S HN . 52861 1 305 . 1 . 1 68 68 SER C C 13 174.177 . . . . . . . . 420 S CO . 52861 1 306 . 1 . 1 68 68 SER CA C 13 58.213 . . . . . . . . 420 S CA . 52861 1 307 . 1 . 1 68 68 SER CB C 13 63.893 . . . . . . . . 420 S CB . 52861 1 308 . 1 . 1 68 68 SER N N 15 119.966 . . . . . . . . 420 S N . 52861 1 309 . 1 . 1 69 69 SER H H 1 8.552 . . . . . . . . 421 S HN . 52861 1 310 . 1 . 1 69 69 SER C C 13 173.117 . . . . . . . . 421 S CO . 52861 1 311 . 1 . 1 69 69 SER CA C 13 56.255 . . . . . . . . 421 S CA . 52861 1 312 . 1 . 1 69 69 SER CB C 13 63.524 . . . . . . . . 421 S CB . 52861 1 313 . 1 . 1 69 69 SER N N 15 119.313 . . . . . . . . 421 S N . 52861 1 314 . 1 . 1 70 70 PRO C C 13 176.679 . . . . . . . . 422 P CO . 52861 1 315 . 1 . 1 70 70 PRO CA C 13 63.398 . . . . . . . . 422 P CA . 52861 1 316 . 1 . 1 70 70 PRO CB C 13 31.958 . . . . . . . . 422 P CB . 52861 1 317 . 1 . 1 71 71 TYR H H 1 8.225 . . . . . . . . 423 Y HN . 52861 1 318 . 1 . 1 71 71 TYR C C 13 175.800 . . . . . . . . 423 Y CO . 52861 1 319 . 1 . 1 71 71 TYR CA C 13 57.910 . . . . . . . . 423 Y CA . 52861 1 320 . 1 . 1 71 71 TYR CB C 13 38.695 . . . . . . . . 423 Y CB . 52861 1 321 . 1 . 1 71 71 TYR N N 15 120.161 . . . . . . . . 423 Y N . 52861 1 322 . 1 . 1 72 72 GLU H H 1 8.216 . . . . . . . . 424 E HN . 52861 1 323 . 1 . 1 72 72 GLU C C 13 175.955 . . . . . . . . 424 E CO . 52861 1 324 . 1 . 1 72 72 GLU CA C 13 56.169 . . . . . . . . 424 E CA . 52861 1 325 . 1 . 1 72 72 GLU CB C 13 30.752 . . . . . . . . 424 E CB . 52861 1 326 . 1 . 1 72 72 GLU N N 15 123.180 . . . . . . . . 424 E N . 52861 1 327 . 1 . 1 73 73 SER H H 1 8.392 . . . . . . . . 425 S HN . 52861 1 328 . 1 . 1 73 73 SER C C 13 174.242 . . . . . . . . 425 S CO . 52861 1 329 . 1 . 1 73 73 SER CA C 13 58.349 . . . . . . . . 425 S CA . 52861 1 330 . 1 . 1 73 73 SER CB C 13 63.869 . . . . . . . . 425 S CB . 52861 1 331 . 1 . 1 73 73 SER N N 15 117.514 . . . . . . . . 425 S N . 52861 1 332 . 1 . 1 74 74 ALA H H 1 8.532 . . . . . . . . 426 A HN . 52861 1 333 . 1 . 1 74 74 ALA C C 13 177.748 . . . . . . . . 426 A CO . 52861 1 334 . 1 . 1 74 74 ALA CA C 13 52.404 . . . . . . . . 426 A CA . 52861 1 335 . 1 . 1 74 74 ALA CB C 13 19.300 . . . . . . . . 426 A CB . 52861 1 336 . 1 . 1 74 74 ALA N N 15 126.724 . . . . . . . . 426 A N . 52861 1 337 . 1 . 1 75 75 ILE H H 1 8.279 . . . . . . . . 427 I HN . 52861 1 338 . 1 . 1 75 75 ILE C C 13 176.999 . . . . . . . . 427 I CO . 52861 1 339 . 1 . 1 75 75 ILE CA C 13 61.427 . . . . . . . . 427 I CA . 52861 1 340 . 1 . 1 75 75 ILE CB C 13 38.653 . . . . . . . . 427 I CB . 52861 1 341 . 1 . 1 75 75 ILE N N 15 120.501 . . . . . . . . 427 I N . 52861 1 342 . 1 . 1 76 76 GLY H H 1 8.616 . . . . . . . . 428 G HN . 52861 1 343 . 1 . 1 76 76 GLY C C 13 174.178 . . . . . . . . 428 G CO . 52861 1 344 . 1 . 1 76 76 GLY CA C 13 45.197 . . . . . . . . 428 G CA . 52861 1 345 . 1 . 1 76 76 GLY N N 15 113.467 . . . . . . . . 428 G N . 52861 1 346 . 1 . 1 77 77 GLU H H 1 8.366 . . . . . . . . 429 E HN . 52861 1 347 . 1 . 1 77 77 GLU C C 13 176.580 . . . . . . . . 429 E CO . 52861 1 348 . 1 . 1 77 77 GLU CA C 13 56.491 . . . . . . . . 429 E CA . 52861 1 349 . 1 . 1 77 77 GLU CB C 13 30.429 . . . . . . . . 429 E CB . 52861 1 350 . 1 . 1 77 77 GLU N N 15 120.839 . . . . . . . . 429 E N . 52861 1 351 . 1 . 1 78 78 GLU H H 1 8.703 . . . . . . . . 430 E HN . 52861 1 352 . 1 . 1 78 78 GLU C C 13 176.129 . . . . . . . . 430 E CO . 52861 1 353 . 1 . 1 78 78 GLU CA C 13 56.560 . . . . . . . . 430 E CA . 52861 1 354 . 1 . 1 78 78 GLU CB C 13 30.222 . . . . . . . . 430 E CB . 52861 1 355 . 1 . 1 78 78 GLU N N 15 121.865 . . . . . . . . 430 E N . 52861 1 356 . 1 . 1 79 79 TYR H H 1 8.333 . . . . . . . . 431 Y HN . 52861 1 357 . 1 . 1 79 79 TYR C C 13 175.468 . . . . . . . . 431 Y CO . 52861 1 358 . 1 . 1 79 79 TYR CA C 13 57.825 . . . . . . . . 431 Y CA . 52861 1 359 . 1 . 1 79 79 TYR CB C 13 39.035 . . . . . . . . 431 Y CB . 52861 1 360 . 1 . 1 79 79 TYR N N 15 121.669 . . . . . . . . 431 Y N . 52861 1 361 . 1 . 1 80 80 GLU H H 1 8.282 . . . . . . . . 432 E HN . 52861 1 362 . 1 . 1 80 80 GLU C C 13 175.667 . . . . . . . . 432 E CO . 52861 1 363 . 1 . 1 80 80 GLU CA C 13 55.969 . . . . . . . . 432 E CA . 52861 1 364 . 1 . 1 80 80 GLU CB C 13 30.981 . . . . . . . . 432 E CB . 52861 1 365 . 1 . 1 80 80 GLU N N 15 123.948 . . . . . . . . 432 E N . 52861 1 366 . 1 . 1 81 81 GLU H H 1 8.520 . . . . . . . . 433 E HN . 52861 1 367 . 1 . 1 81 81 GLU C C 13 175.857 . . . . . . . . 433 E CO . 52861 1 368 . 1 . 1 81 81 GLU CA C 13 56.236 . . . . . . . . 433 E CA . 52861 1 369 . 1 . 1 81 81 GLU CB C 13 30.531 . . . . . . . . 433 E CB . 52861 1 370 . 1 . 1 81 81 GLU N N 15 123.247 . . . . . . . . 433 E N . 52861 1 371 . 1 . 1 82 82 ALA H H 1 8.509 . . . . . . . . 434 A HN . 52861 1 372 . 1 . 1 82 82 ALA C C 13 175.358 . . . . . . . . 434 A CO . 52861 1 373 . 1 . 1 82 82 ALA CA C 13 50.567 . . . . . . . . 434 A CA . 52861 1 374 . 1 . 1 82 82 ALA CB C 13 17.977 . . . . . . . . 434 A CB . 52861 1 375 . 1 . 1 82 82 ALA N N 15 127.378 . . . . . . . . 434 A N . 52861 1 376 . 1 . 1 83 83 PRO C C 13 176.805 . . . . . . . . 435 P CO . 52861 1 377 . 1 . 1 83 83 PRO CA C 13 62.776 . . . . . . . . 435 P CA . 52861 1 378 . 1 . 1 83 83 PRO CB C 13 32.107 . . . . . . . . 435 P CB . 52861 1 379 . 1 . 1 84 84 ARG H H 1 8.674 . . . . . . . . 436 R HN . 52861 1 380 . 1 . 1 84 84 ARG C C 13 174.503 . . . . . . . . 436 R CO . 52861 1 381 . 1 . 1 84 84 ARG CA C 13 53.892 . . . . . . . . 436 R CA . 52861 1 382 . 1 . 1 84 84 ARG CB C 13 29.976 . . . . . . . . 436 R CB . 52861 1 383 . 1 . 1 84 84 ARG N N 15 123.387 . . . . . . . . 436 R N . 52861 1 384 . 1 . 1 85 85 PRO C C 13 176.769 . . . . . . . . 437 P CO . 52861 1 385 . 1 . 1 85 85 PRO CA C 13 62.880 . . . . . . . . 437 P CA . 52861 1 386 . 1 . 1 85 85 PRO CB C 13 32.110 . . . . . . . . 437 P CB . 52861 1 387 . 1 . 1 86 86 GLN H H 1 8.694 . . . . . . . . 438 Q HN . 52861 1 388 . 1 . 1 86 86 GLN C C 13 173.751 . . . . . . . . 438 Q CO . 52861 1 389 . 1 . 1 86 86 GLN CA C 13 53.485 . . . . . . . . 438 Q CA . 52861 1 390 . 1 . 1 86 86 GLN CB C 13 29.033 . . . . . . . . 438 Q CB . 52861 1 391 . 1 . 1 86 86 GLN N N 15 122.470 . . . . . . . . 438 Q N . 52861 1 392 . 1 . 1 88 88 PRO C C 13 176.691 . . . . . . . . 440 P CO . 52861 1 393 . 1 . 1 88 88 PRO CA C 13 62.772 . . . . . . . . 440 P CA . 52861 1 394 . 1 . 1 88 88 PRO CB C 13 32.113 . . . . . . . . 440 P CB . 52861 1 395 . 1 . 1 89 89 ALA H H 1 8.595 . . . . . . . . 441 A HN . 52861 1 396 . 1 . 1 89 89 ALA C C 13 177.842 . . . . . . . . 441 A CO . 52861 1 397 . 1 . 1 89 89 ALA CA C 13 52.610 . . . . . . . . 441 A CA . 52861 1 398 . 1 . 1 89 89 ALA CB C 13 19.225 . . . . . . . . 441 A CB . 52861 1 399 . 1 . 1 89 89 ALA N N 15 124.711 . . . . . . . . 441 A N . 52861 1 400 . 1 . 1 90 90 CYS H H 1 8.540 . . . . . . . . 442 C HN . 52861 1 401 . 1 . 1 90 90 CYS C C 13 174.674 . . . . . . . . 442 C CO . 52861 1 402 . 1 . 1 90 90 CYS CA C 13 58.291 . . . . . . . . 442 C CA . 52861 1 403 . 1 . 1 90 90 CYS CB C 13 28.003 . . . . . . . . 442 C CB . 52861 1 404 . 1 . 1 90 90 CYS N N 15 119.040 . . . . . . . . 442 C N . 52861 1 405 . 1 . 1 91 91 LEU H H 1 8.591 . . . . . . . . 443 L HN . 52861 1 406 . 1 . 1 91 91 LEU C C 13 177.488 . . . . . . . . 443 L CO . 52861 1 407 . 1 . 1 91 91 LEU CA C 13 55.222 . . . . . . . . 443 L CA . 52861 1 408 . 1 . 1 91 91 LEU CB C 13 42.287 . . . . . . . . 443 L CB . 52861 1 409 . 1 . 1 91 91 LEU N N 15 125.599 . . . . . . . . 443 L N . 52861 1 410 . 1 . 1 92 92 SER H H 1 8.477 . . . . . . . . 444 S HN . 52861 1 411 . 1 . 1 92 92 SER C C 13 174.775 . . . . . . . . 444 S CO . 52861 1 412 . 1 . 1 92 92 SER CA C 13 58.295 . . . . . . . . 444 S CA . 52861 1 413 . 1 . 1 92 92 SER CB C 13 63.828 . . . . . . . . 444 S CB . 52861 1 414 . 1 . 1 92 92 SER N N 15 117.112 . . . . . . . . 444 S N . 52861 1 415 . 1 . 1 93 93 GLU H H 1 8.696 . . . . . . . . 445 E HN . 52861 1 416 . 1 . 1 93 93 GLU C C 13 176.271 . . . . . . . . 445 E CO . 52861 1 417 . 1 . 1 93 93 GLU CA C 13 56.713 . . . . . . . . 445 E CA . 52861 1 418 . 1 . 1 93 93 GLU CB C 13 30.318 . . . . . . . . 445 E CB . 52861 1 419 . 1 . 1 93 93 GLU N N 15 123.281 . . . . . . . . 445 E N . 52861 1 420 . 1 . 1 94 94 ASP H H 1 8.484 . . . . . . . . 446 D HN . 52861 1 421 . 1 . 1 94 94 ASP C C 13 176.235 . . . . . . . . 446 D CO . 52861 1 422 . 1 . 1 94 94 ASP CA C 13 54.395 . . . . . . . . 446 D CA . 52861 1 423 . 1 . 1 94 94 ASP CB C 13 41.186 . . . . . . . . 446 D CB . 52861 1 424 . 1 . 1 94 94 ASP N N 15 121.395 . . . . . . . . 446 D N . 52861 1 425 . 1 . 1 95 95 SER H H 1 8.345 . . . . . . . . 447 S HN . 52861 1 426 . 1 . 1 95 95 SER C C 13 174.384 . . . . . . . . 447 S CO . 52861 1 427 . 1 . 1 95 95 SER CA C 13 58.221 . . . . . . . . 447 S CA . 52861 1 428 . 1 . 1 95 95 SER CB C 13 63.928 . . . . . . . . 447 S CB . 52861 1 429 . 1 . 1 95 95 SER N N 15 116.675 . . . . . . . . 447 S N . 52861 1 430 . 1 . 1 96 96 THR H H 1 8.485 . . . . . . . . 448 T HN . 52861 1 431 . 1 . 1 96 96 THR C C 13 173.011 . . . . . . . . 448 T CO . 52861 1 432 . 1 . 1 96 96 THR CA C 13 60.008 . . . . . . . . 448 T CA . 52861 1 433 . 1 . 1 96 96 THR CB C 13 69.678 . . . . . . . . 448 T CB . 52861 1 434 . 1 . 1 96 96 THR N N 15 119.043 . . . . . . . . 448 T N . 52861 1 435 . 1 . 1 97 97 PRO C C 13 176.700 . . . . . . . . 449 P CO . 52861 1 436 . 1 . 1 97 97 PRO CA C 13 63.133 . . . . . . . . 449 P CA . 52861 1 437 . 1 . 1 97 97 PRO CB C 13 32.270 . . . . . . . . 449 P CB . 52861 1 438 . 1 . 1 98 98 ASP H H 1 8.590 . . . . . . . . 450 D HN . 52861 1 439 . 1 . 1 98 98 ASP C C 13 176.038 . . . . . . . . 450 D CO . 52861 1 440 . 1 . 1 98 98 ASP CA C 13 54.492 . . . . . . . . 450 D CA . 52861 1 441 . 1 . 1 98 98 ASP CB C 13 41.173 . . . . . . . . 450 D CB . 52861 1 442 . 1 . 1 98 98 ASP N N 15 121.195 . . . . . . . . 450 D N . 52861 1 443 . 1 . 1 99 99 GLU H H 1 8.413 . . . . . . . . 451 E HN . 52861 1 444 . 1 . 1 99 99 GLU C C 13 174.513 . . . . . . . . 451 E CO . 52861 1 445 . 1 . 1 99 99 GLU CA C 13 54.138 . . . . . . . . 451 E CA . 52861 1 446 . 1 . 1 99 99 GLU CB C 13 29.988 . . . . . . . . 451 E CB . 52861 1 447 . 1 . 1 99 99 GLU N N 15 122.402 . . . . . . . . 451 E N . 52861 1 448 . 1 . 1 100 100 PRO C C 13 176.687 . . . . . . . . 452 P CO . 52861 1 449 . 1 . 1 100 100 PRO CA C 13 63.303 . . . . . . . . 452 P CA . 52861 1 450 . 1 . 1 100 100 PRO CB C 13 32.252 . . . . . . . . 452 P CB . 52861 1 451 . 1 . 1 101 101 ASP H H 1 8.615 . . . . . . . . 453 D HN . 52861 1 452 . 1 . 1 101 101 ASP C C 13 176.776 . . . . . . . . 453 D CO . 52861 1 453 . 1 . 1 101 101 ASP CA C 13 54.247 . . . . . . . . 453 D CA . 52861 1 454 . 1 . 1 101 101 ASP CB C 13 41.081 . . . . . . . . 453 D CB . 52861 1 455 . 1 . 1 101 101 ASP N N 15 120.572 . . . . . . . . 453 D N . 52861 1 456 . 1 . 1 102 102 VAL H H 1 8.146 . . . . . . . . 454 V HN . 52861 1 457 . 1 . 1 102 102 VAL C C 13 176.190 . . . . . . . . 454 V CO . 52861 1 458 . 1 . 1 102 102 VAL CA C 13 62.608 . . . . . . . . 454 V CA . 52861 1 459 . 1 . 1 102 102 VAL N N 15 120.723 . . . . . . . . 454 V N . 52861 1 stop_ save_