data_50759 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50759 _Entry.Title ; Backbone resonance assignment of Phosphorylated C-terminal intracellular domain of Tir effector from Escherichia coli O127:H6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-10 _Entry.Accession_date 2021-02-10 _Entry.Last_release_date 2021-02-10 _Entry.Original_release_date 2021-02-10 _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 'Backbone Assignment of Phosphorylated C-Terminal region of Tir' _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 Marta Vieira . M.F.M.V. . . 50759 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50759 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 482 50759 '15N chemical shifts' 160 50759 '1H chemical shifts' 160 50759 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 1 . . 2024-02-14 . original BMRB . 50759 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50758 'C-terminal intracellular domain of Tir effector' 50759 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50759 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38351154 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The pathogen-encoded signalling receptor Tir exploits host-like intrinsic disorder for infection ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 179 _Citation.Page_last 179 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marta Vieira . . . . 50759 1 2 Guillem Hernandez G. . . . 50759 1 3 Qiyun Zhong Q. . . . 50759 1 4 Miguel Arbesu M. . . . 50759 1 5 Tiago Veloso T. . . . 50759 1 6 Tiago Gomes T. . . . 50759 1 7 Maria Martins M. L. . . 50759 1 8 Hugo Monteiro H. . . . 50759 1 9 Carlos Frazao C. . . . 50759 1 10 Gad Frankel G. . . . 50759 1 11 Andreas Zanzoni A. . . . 50759 1 12 Tiago Cordeiro T. N. . . 50759 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50759 _Assembly.ID 1 _Assembly.Name 'Phosphorylated C-Tir' _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 pC-Tir 1 $entity_1 . . yes 'intrinsically disordered' yes no . . . 50759 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Multifunctional protein that is required for efficient pedestal formation in host epithelial cells during infection. The extracellular region acts as a receptor for bacterial intimin, allowing the bacterium to attach tightly to the host-cell surface. Simultaneously, the intracellular region initiates a signaling cascade in the host cell, which leads to actin polymerization and formation of actin pedestals at the sites of bacterial adhesion. In strain E2348/69, acts mainly via the host adaptor proteins NCK1 and NCK2. Once clustered and phosphorylated at Tyr-474, Tir binds to NCK proteins, which in turn bind and activate host WASL/N-WASP, leading to actin polymerization. Can also trigger an inefficient, NCK-independent pedestal formation. This pathway involves phosphorylation of Tyr-454 and probably a putative host adaptor. Acts also via direct binding to the host cytoskeletal protein alpha-actinin in a NCK- and phosphotyrosine-independent manner. ; 50759 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50759 _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 ; GPRRNQPAEQTTTTTTHTVV QQQTGGNTPAQGGTDATRAE DASLNRRDSQGSVASTHWSD SSSEVVNPYAEVGGARNSLS AHQPEEHIYDEVAADPGYSV IQNFSGSGPVTGRLIGTPGQ GIQSTYALLANSGGLRLGMG GLTSGGESAVSSVNAAPTPG PVRFVWSHPQFEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residued 388-550 of full lenght Translocated intimin receptor from EPEC' _Entity.Polymer_author_seq_details ; N-Terminal: two residues (GP) from HRV-3C cleavage sequence C-Terminal: Streptag (WSHPQFEK) Phosphorylated tyrosine residues Y454, Y474, Y483 and Y511. ; _Entity.Ambiguous_conformational_states yes _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 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 B7UM99 . TIR_ECO27 . . . . . . . . . . . . . . 50759 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Multifunctional protein that is required for efficient pedestal formation in host epithelial cells during infection. The extracellular region acts as a receptor for bacterial intimin, allowing the bacterium to attach tightly to the host-cell surface. Simultaneously, the intracellular region initiates a signaling cascade in the host cell, which leads to actin polymerization and formation of actin pedestals at the sites of bacterial adhesion. In strain E2348/69, acts mainly via the host adaptor proteins NCK1 and NCK2. Once clustered and phosphorylated at Tyr-474, Tir binds to NCK proteins, which in turn bind and activate host WASL/N-WASP, leading to actin polymerization. Can also trigger an inefficient, NCK-independent pedestal formation. This pathway involves phosphorylation of Tyr-454 and probably a putative host adaptor. Acts also via direct binding to the host cytoskeletal protein alpha-actinin in a NCK- and phosphotyrosine-independent manner. ; 50759 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 1 386 GLY . 50759 1 2 387 PRO . 50759 1 3 388 ARG . 50759 1 4 389 ARG . 50759 1 5 390 ASN . 50759 1 6 391 GLN . 50759 1 7 392 PRO . 50759 1 8 393 ALA . 50759 1 9 394 GLU . 50759 1 10 395 GLN . 50759 1 11 396 THR . 50759 1 12 397 THR . 50759 1 13 398 THR . 50759 1 14 399 THR . 50759 1 15 400 THR . 50759 1 16 401 THR . 50759 1 17 402 HIS . 50759 1 18 403 THR . 50759 1 19 404 VAL . 50759 1 20 405 VAL . 50759 1 21 406 GLN . 50759 1 22 407 GLN . 50759 1 23 408 GLN . 50759 1 24 409 THR . 50759 1 25 410 GLY . 50759 1 26 411 GLY . 50759 1 27 412 ASN . 50759 1 28 413 THR . 50759 1 29 414 PRO . 50759 1 30 415 ALA . 50759 1 31 416 GLN . 50759 1 32 417 GLY . 50759 1 33 418 GLY . 50759 1 34 419 THR . 50759 1 35 420 ASP . 50759 1 36 421 ALA . 50759 1 37 422 THR . 50759 1 38 423 ARG . 50759 1 39 424 ALA . 50759 1 40 425 GLU . 50759 1 41 426 ASP . 50759 1 42 427 ALA . 50759 1 43 428 SER . 50759 1 44 429 LEU . 50759 1 45 430 ASN . 50759 1 46 431 ARG . 50759 1 47 432 ARG . 50759 1 48 433 ASP . 50759 1 49 434 SER . 50759 1 50 435 GLN . 50759 1 51 436 GLY . 50759 1 52 437 SER . 50759 1 53 438 VAL . 50759 1 54 439 ALA . 50759 1 55 440 SER . 50759 1 56 441 THR . 50759 1 57 442 HIS . 50759 1 58 443 TRP . 50759 1 59 444 SER . 50759 1 60 445 ASP . 50759 1 61 446 SER . 50759 1 62 447 SER . 50759 1 63 448 SER . 50759 1 64 449 GLU . 50759 1 65 450 VAL . 50759 1 66 451 VAL . 50759 1 67 452 ASN . 50759 1 68 453 PRO . 50759 1 69 454 PTR . 50759 1 70 455 ALA . 50759 1 71 456 GLU . 50759 1 72 457 VAL . 50759 1 73 458 GLY . 50759 1 74 459 GLY . 50759 1 75 460 ALA . 50759 1 76 461 ARG . 50759 1 77 462 ASN . 50759 1 78 463 SER . 50759 1 79 464 LEU . 50759 1 80 465 SER . 50759 1 81 466 ALA . 50759 1 82 467 HIS . 50759 1 83 468 GLN . 50759 1 84 469 PRO . 50759 1 85 470 GLU . 50759 1 86 471 GLU . 50759 1 87 472 HIS . 50759 1 88 473 ILE . 50759 1 89 474 PTR . 50759 1 90 475 ASP . 50759 1 91 476 GLU . 50759 1 92 477 VAL . 50759 1 93 478 ALA . 50759 1 94 479 ALA . 50759 1 95 480 ASP . 50759 1 96 481 PRO . 50759 1 97 482 GLY . 50759 1 98 483 PTR . 50759 1 99 484 SER . 50759 1 100 485 VAL . 50759 1 101 486 ILE . 50759 1 102 487 GLN . 50759 1 103 488 ASN . 50759 1 104 489 PHE . 50759 1 105 490 SER . 50759 1 106 491 GLY . 50759 1 107 492 SER . 50759 1 108 493 GLY . 50759 1 109 494 PRO . 50759 1 110 495 VAL . 50759 1 111 496 THR . 50759 1 112 497 GLY . 50759 1 113 498 ARG . 50759 1 114 499 LEU . 50759 1 115 500 ILE . 50759 1 116 501 GLY . 50759 1 117 502 THR . 50759 1 118 503 PRO . 50759 1 119 504 GLY . 50759 1 120 505 GLN . 50759 1 121 506 GLY . 50759 1 122 507 ILE . 50759 1 123 508 GLN . 50759 1 124 509 SER . 50759 1 125 510 THR . 50759 1 126 511 PTR . 50759 1 127 512 ALA . 50759 1 128 513 LEU . 50759 1 129 514 LEU . 50759 1 130 515 ALA . 50759 1 131 516 ASN . 50759 1 132 517 SER . 50759 1 133 518 GLY . 50759 1 134 519 GLY . 50759 1 135 520 LEU . 50759 1 136 521 ARG . 50759 1 137 522 LEU . 50759 1 138 523 GLY . 50759 1 139 524 MET . 50759 1 140 525 GLY . 50759 1 141 526 GLY . 50759 1 142 527 LEU . 50759 1 143 528 THR . 50759 1 144 529 SER . 50759 1 145 530 GLY . 50759 1 146 531 GLY . 50759 1 147 532 GLU . 50759 1 148 533 SER . 50759 1 149 534 ALA . 50759 1 150 535 VAL . 50759 1 151 536 SER . 50759 1 152 537 SER . 50759 1 153 538 VAL . 50759 1 154 539 ASN . 50759 1 155 540 ALA . 50759 1 156 541 ALA . 50759 1 157 542 PRO . 50759 1 158 543 THR . 50759 1 159 544 PRO . 50759 1 160 545 GLY . 50759 1 161 546 PRO . 50759 1 162 547 VAL . 50759 1 163 548 ARG . 50759 1 164 549 PHE . 50759 1 165 550 VAL . 50759 1 166 551 TRP . 50759 1 167 552 SER . 50759 1 168 553 HIS . 50759 1 169 554 PRO . 50759 1 170 555 GLN . 50759 1 171 556 PHE . 50759 1 172 557 GLU . 50759 1 173 558 LYS . 50759 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50759 1 . PRO 2 2 50759 1 . ARG 3 3 50759 1 . ARG 4 4 50759 1 . ASN 5 5 50759 1 . GLN 6 6 50759 1 . PRO 7 7 50759 1 . ALA 8 8 50759 1 . GLU 9 9 50759 1 . GLN 10 10 50759 1 . THR 11 11 50759 1 . THR 12 12 50759 1 . THR 13 13 50759 1 . THR 14 14 50759 1 . THR 15 15 50759 1 . THR 16 16 50759 1 . HIS 17 17 50759 1 . THR 18 18 50759 1 . VAL 19 19 50759 1 . VAL 20 20 50759 1 . GLN 21 21 50759 1 . GLN 22 22 50759 1 . GLN 23 23 50759 1 . THR 24 24 50759 1 . GLY 25 25 50759 1 . GLY 26 26 50759 1 . ASN 27 27 50759 1 . THR 28 28 50759 1 . PRO 29 29 50759 1 . ALA 30 30 50759 1 . GLN 31 31 50759 1 . GLY 32 32 50759 1 . GLY 33 33 50759 1 . THR 34 34 50759 1 . ASP 35 35 50759 1 . ALA 36 36 50759 1 . THR 37 37 50759 1 . ARG 38 38 50759 1 . ALA 39 39 50759 1 . GLU 40 40 50759 1 . ASP 41 41 50759 1 . ALA 42 42 50759 1 . SER 43 43 50759 1 . LEU 44 44 50759 1 . ASN 45 45 50759 1 . ARG 46 46 50759 1 . ARG 47 47 50759 1 . ASP 48 48 50759 1 . SER 49 49 50759 1 . GLN 50 50 50759 1 . GLY 51 51 50759 1 . SER 52 52 50759 1 . VAL 53 53 50759 1 . ALA 54 54 50759 1 . SER 55 55 50759 1 . THR 56 56 50759 1 . HIS 57 57 50759 1 . TRP 58 58 50759 1 . SER 59 59 50759 1 . ASP 60 60 50759 1 . SER 61 61 50759 1 . SER 62 62 50759 1 . SER 63 63 50759 1 . GLU 64 64 50759 1 . VAL 65 65 50759 1 . VAL 66 66 50759 1 . ASN 67 67 50759 1 . PRO 68 68 50759 1 . PTR 69 69 50759 1 . ALA 70 70 50759 1 . GLU 71 71 50759 1 . VAL 72 72 50759 1 . GLY 73 73 50759 1 . GLY 74 74 50759 1 . ALA 75 75 50759 1 . ARG 76 76 50759 1 . ASN 77 77 50759 1 . SER 78 78 50759 1 . LEU 79 79 50759 1 . SER 80 80 50759 1 . ALA 81 81 50759 1 . HIS 82 82 50759 1 . GLN 83 83 50759 1 . PRO 84 84 50759 1 . GLU 85 85 50759 1 . GLU 86 86 50759 1 . HIS 87 87 50759 1 . ILE 88 88 50759 1 . PTR 89 89 50759 1 . ASP 90 90 50759 1 . GLU 91 91 50759 1 . VAL 92 92 50759 1 . ALA 93 93 50759 1 . ALA 94 94 50759 1 . ASP 95 95 50759 1 . PRO 96 96 50759 1 . GLY 97 97 50759 1 . PTR 98 98 50759 1 . SER 99 99 50759 1 . VAL 100 100 50759 1 . ILE 101 101 50759 1 . GLN 102 102 50759 1 . ASN 103 103 50759 1 . PHE 104 104 50759 1 . SER 105 105 50759 1 . GLY 106 106 50759 1 . SER 107 107 50759 1 . GLY 108 108 50759 1 . PRO 109 109 50759 1 . VAL 110 110 50759 1 . THR 111 111 50759 1 . GLY 112 112 50759 1 . ARG 113 113 50759 1 . LEU 114 114 50759 1 . ILE 115 115 50759 1 . GLY 116 116 50759 1 . THR 117 117 50759 1 . PRO 118 118 50759 1 . GLY 119 119 50759 1 . GLN 120 120 50759 1 . GLY 121 121 50759 1 . ILE 122 122 50759 1 . GLN 123 123 50759 1 . SER 124 124 50759 1 . THR 125 125 50759 1 . PTR 126 126 50759 1 . ALA 127 127 50759 1 . LEU 128 128 50759 1 . LEU 129 129 50759 1 . ALA 130 130 50759 1 . ASN 131 131 50759 1 . SER 132 132 50759 1 . GLY 133 133 50759 1 . GLY 134 134 50759 1 . LEU 135 135 50759 1 . ARG 136 136 50759 1 . LEU 137 137 50759 1 . GLY 138 138 50759 1 . MET 139 139 50759 1 . GLY 140 140 50759 1 . GLY 141 141 50759 1 . LEU 142 142 50759 1 . THR 143 143 50759 1 . SER 144 144 50759 1 . GLY 145 145 50759 1 . GLY 146 146 50759 1 . GLU 147 147 50759 1 . SER 148 148 50759 1 . ALA 149 149 50759 1 . VAL 150 150 50759 1 . SER 151 151 50759 1 . SER 152 152 50759 1 . VAL 153 153 50759 1 . ASN 154 154 50759 1 . ALA 155 155 50759 1 . ALA 156 156 50759 1 . PRO 157 157 50759 1 . THR 158 158 50759 1 . PRO 159 159 50759 1 . GLY 160 160 50759 1 . PRO 161 161 50759 1 . VAL 162 162 50759 1 . ARG 163 163 50759 1 . PHE 164 164 50759 1 . VAL 165 165 50759 1 . TRP 166 166 50759 1 . SER 167 167 50759 1 . HIS 168 168 50759 1 . PRO 169 169 50759 1 . GLN 170 170 50759 1 . PHE 171 171 50759 1 . GLU 172 172 50759 1 . LYS 173 173 50759 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 50759 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli 'O127:H6 (EPEC)' 'Escherichia coli' . . . . . . . . . tir . 50759 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 50759 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 Star (DE3) pLysS' . . plasmid . . pHTP8 . . ; Recombinant protein expressed in fusion with the thioredoxin (Trx) protein. Cloning of HRV-3C recognition sequence for Trx tag removal; cloning of Streptag sequence on C-terminal region to allow purification using Biotin-Streptavidin Affinity Purification ; 50759 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 50759 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 50759 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 50759 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 50759 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 50759 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 50759 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 50759 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50759 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50759 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 50759 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 50759 PTR CA CA CA CA . C . . S 0 . . . 1 N N . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 50759 PTR C C C C . C . . N 0 . . . 1 N N . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 50759 PTR O O O O . O . . N 0 . . . 1 N N . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 50759 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 50759 PTR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 50759 PTR CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 50759 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 50759 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 50759 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 50759 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 50759 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 50759 PTR OH OH OH OH . O . . N 0 . . . 1 N N . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 50759 PTR P P P P . P . . N 0 . . . 1 N N . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 50759 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 50759 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 50759 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 50759 PTR H H H 1HN . H . . N 0 . . . 1 N N . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 50759 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 50759 PTR HA HA HA HA . H . . N 0 . . . 1 N N . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 50759 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 50759 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 50759 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 50759 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 50759 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 50759 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 50759 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 50759 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 N N . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 50759 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 N N . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 50759 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 50759 PTR 2 . SING N H N N 2 . 50759 PTR 3 . SING N HN2 N N 3 . 50759 PTR 4 . SING CA C N N 4 . 50759 PTR 5 . SING CA CB N N 5 . 50759 PTR 6 . SING CA HA N N 6 . 50759 PTR 7 . DOUB C O N N 7 . 50759 PTR 8 . SING C OXT N N 8 . 50759 PTR 9 . SING OXT HXT N N 9 . 50759 PTR 10 . SING CB CG N N 10 . 50759 PTR 11 . SING CB HB2 N N 11 . 50759 PTR 12 . SING CB HB3 N N 12 . 50759 PTR 13 . DOUB CG CD1 Y N 13 . 50759 PTR 14 . SING CG CD2 Y N 14 . 50759 PTR 15 . SING CD1 CE1 Y N 15 . 50759 PTR 16 . SING CD1 HD1 N N 16 . 50759 PTR 17 . DOUB CD2 CE2 Y N 17 . 50759 PTR 18 . SING CD2 HD2 N N 18 . 50759 PTR 19 . DOUB CE1 CZ Y N 19 . 50759 PTR 20 . SING CE1 HE1 N N 20 . 50759 PTR 21 . SING CE2 CZ Y N 21 . 50759 PTR 22 . SING CE2 HE2 N N 22 . 50759 PTR 23 . SING CZ OH N N 23 . 50759 PTR 24 . SING OH P N N 24 . 50759 PTR 25 . DOUB P O1P N N 25 . 50759 PTR 26 . SING P O2P N N 26 . 50759 PTR 27 . SING P O3P N N 27 . 50759 PTR 28 . SING O2P HO2P N N 28 . 50759 PTR 29 . SING O3P HO3P N N 29 . 50759 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50759 _Sample.ID 1 _Sample.Name 'Phosphorylated C-Tir' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Phosphorylated C-Tir sample in NMR Buffer (20mM HEPES pH 6.8, 150 mM NaCl, 12 mM MgCl2 and 5.5 mM ATP' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'Phosphorylated C-Tir' '[U-13C; U-15N]' . . 1 $entity_1 . . 991.1 . . uM . . . . 50759 1 2 D2O [U-2H] . . . . . . 8 . . '% v/v' . . . . 50759 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50759 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50759 1 5 'magnesium chloride' 'natural abundance' . . . . . . 12 . . mM . . . . 50759 1 6 'Adenosine triphosphate' 'natural abundance' . . . . . . 5.5 . . mM . . . . 50759 1 7 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 50759 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 50759 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Phosphorylated_C-Tir_Backbone assignment experiments' _Sample_condition_list.Details ; 991 uM Phosphorylated C-Tir sample in 20 mM HEPES pH 6.8,150 mM NaCl, 12 mM MgCl2, 5.5 mM ATP Solvent: 8% D2O + 92% H2O 3mm NMR Sample tube (Wilmad) Sample total volume: 200uL ; 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' 150 . mM 50759 1 pH 6.80 0.1 pH 50759 1 pressure 1 . atm 50759 1 temperature 283 0.5 K 50759 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50759 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50759 1 'data analysis' . 50759 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50759 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data acquisition and spectra processing' . 50759 2 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 50759 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance 800 II+' _NMR_spectrometer.Details '5 mm TXI triple resonance cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50759 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50759 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50759 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50759 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50759 _Computing_platform.ID 1 _Computing_platform.Name Topspin _Computing_platform.Reference_ID . _Computing_platform.Site . _Computing_platform.Site_reference_ID . _Computing_platform.Details 'Computing platform used to collect and process the data reported' save_ save_computing_platform_2 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_2 _Computing_platform.Entry_ID 50759 _Computing_platform.ID 2 _Computing_platform.Name CARA _Computing_platform.Reference_ID . _Computing_platform.Site . _Computing_platform.Site_reference_ID . _Computing_platform.Details 'Computing platform used to analyze spectra and assign the backbone resonances for the reported data' 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 50759 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'C-Tir_Phosphorylated_Chemical Shift Reference' _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 DSS 'methyl protons' . . . . ppm 2.831 internal indirect . . . . . . 50759 1 H 1 DSS 'methyl protons' . . . . ppm 0.164 internal direct 1 . . . . . 50759 1 N 15 DSS 'methyl protons' . . . . ppm 0.248 internal indirect . . . . . . 50759 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 50759 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'C-Tir Phosphorylated Backbone Assignment' _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' . . . 50759 1 2 '3D HNCO' . . . 50759 1 3 '3D HNCACB' . . . 50759 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 . . 50759 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 PRO C C 13 176.749 . . . . . . . . 387 P C . 50759 1 2 . 1 . 1 2 2 PRO CA C 13 62.812 . . . . . . . . 387 P CA . 50759 1 3 . 1 . 1 2 2 PRO CB C 13 32.21 . . . . . . . . 387 P CB . 50759 1 4 . 1 . 1 3 3 ARG H H 1 8.555 . . . . . . . . 388 R HN . 50759 1 5 . 1 . 1 3 3 ARG C C 13 176.330 . . . . . . . . 388 R C . 50759 1 6 . 1 . 1 3 3 ARG CA C 13 56.092 . . . . . . . . 388 R CA . 50759 1 7 . 1 . 1 3 3 ARG CB C 13 30.604 . . . . . . . . 388 R CB . 50759 1 8 . 1 . 1 3 3 ARG N N 15 122.159 . . . . . . . . 388 R N . 50759 1 9 . 1 . 1 4 4 ARG H H 1 8.511 . . . . . . . . 389 R HN . 50759 1 10 . 1 . 1 4 4 ARG C C 13 175.943 . . . . . . . . 389 R C . 50759 1 11 . 1 . 1 4 4 ARG CA C 13 55.976 . . . . . . . . 389 R CA . 50759 1 12 . 1 . 1 4 4 ARG CB C 13 30.715 . . . . . . . . 389 R CB . 50759 1 13 . 1 . 1 4 4 ARG N N 15 123.213 . . . . . . . . 389 R N . 50759 1 14 . 1 . 1 5 5 ASN H H 1 8.573 . . . . . . . . 390 N HN . 50759 1 15 . 1 . 1 5 5 ASN C C 13 174.664 . . . . . . . . 390 N C . 50759 1 16 . 1 . 1 5 5 ASN CA C 13 53.159 . . . . . . . . 390 N CA . 50759 1 17 . 1 . 1 5 5 ASN CB C 13 38.604 . . . . . . . . 390 N CB . 50759 1 18 . 1 . 1 5 5 ASN N N 15 120.226 . . . . . . . . 390 N N . 50759 1 19 . 1 . 1 6 6 GLN H H 1 8.302 . . . . . . . . 391 Q HN . 50759 1 20 . 1 . 1 6 6 GLN CA C 13 56.264 . . . . . . . . 391 Q CA . 50759 1 21 . 1 . 1 6 6 GLN CB C 13 28.886 . . . . . . . . 391 Q CB . 50759 1 22 . 1 . 1 6 6 GLN N N 15 121.539 . . . . . . . . 391 Q N . 50759 1 23 . 1 . 1 7 7 PRO C C 13 176.589 . . . . . . . . 392 P C . 50759 1 24 . 1 . 1 7 7 PRO CA C 13 63.028 . . . . . . . . 392 P CA . 50759 1 25 . 1 . 1 7 7 PRO CB C 13 32.027 . . . . . . . . 392 P CB . 50759 1 26 . 1 . 1 8 8 ALA H H 1 8.476 . . . . . . . . 393 A HN . 50759 1 27 . 1 . 1 8 8 ALA C C 13 177.886 . . . . . . . . 393 A C . 50759 1 28 . 1 . 1 8 8 ALA CA C 13 52.509 . . . . . . . . 393 A CA . 50759 1 29 . 1 . 1 8 8 ALA CB C 13 19.011 . . . . . . . . 393 A CB . 50759 1 30 . 1 . 1 8 8 ALA N N 15 124.519 . . . . . . . . 393 A N . 50759 1 31 . 1 . 1 9 9 GLU H H 1 8.418 . . . . . . . . 394 E HN . 50759 1 32 . 1 . 1 9 9 GLU C C 13 176.377 . . . . . . . . 394 E C . 50759 1 33 . 1 . 1 9 9 GLU CA C 13 56.221 . . . . . . . . 394 E CA . 50759 1 34 . 1 . 1 9 9 GLU CB C 13 29.906 . . . . . . . . 394 E CB . 50759 1 35 . 1 . 1 9 9 GLU N N 15 120.100 . . . . . . . . 394 E N . 50759 1 36 . 1 . 1 10 10 GLN H H 1 8.471 . . . . . . . . 395 Q HN . 50759 1 37 . 1 . 1 10 10 GLN C C 13 176.067 . . . . . . . . 395 Q C . 50759 1 38 . 1 . 1 10 10 GLN CA C 13 55.738 . . . . . . . . 395 Q CA . 50759 1 39 . 1 . 1 10 10 GLN CB C 13 29.500 . . . . . . . . 395 Q CB . 50759 1 40 . 1 . 1 10 10 GLN N N 15 121.815 . . . . . . . . 395 Q N . 50759 1 41 . 1 . 1 11 11 THR H H 1 8.314 . . . . . . . . 396 T HN . 50759 1 42 . 1 . 1 11 11 THR C C 13 174.647 . . . . . . . . 396 T C . 50759 1 43 . 1 . 1 11 11 THR CA C 13 61.838 . . . . . . . . 396 T CA . 50759 1 44 . 1 . 1 11 11 THR CB C 13 69.785 . . . . . . . . 396 T CB . 50759 1 45 . 1 . 1 11 11 THR N N 15 116.135 . . . . . . . . 396 T N . 50759 1 46 . 1 . 1 12 12 THR H H 1 8.289 . . . . . . . . 397 T HN . 50759 1 47 . 1 . 1 12 12 THR C C 13 174.659 . . . . . . . . 397 T C . 50759 1 48 . 1 . 1 12 12 THR CA C 13 61.737 . . . . . . . . 397 T CA . 50759 1 49 . 1 . 1 12 12 THR CB C 13 69.756 . . . . . . . . 397 T CB . 50759 1 50 . 1 . 1 12 12 THR N N 15 116.939 . . . . . . . . 397 T N . 50759 1 51 . 1 . 1 13 13 THR H H 1 8.280 . . . . . . . . 398 T HN . 50759 1 52 . 1 . 1 13 13 THR C C 13 174.634 . . . . . . . . 398 T C . 50759 1 53 . 1 . 1 13 13 THR CA C 13 61.744 . . . . . . . . 398 T CA . 50759 1 54 . 1 . 1 13 13 THR CB C 13 69.804 . . . . . . . . 398 T CB . 50759 1 55 . 1 . 1 13 13 THR N N 15 116.757 . . . . . . . . 398 T N . 50759 1 56 . 1 . 1 14 14 THR H H 1 8.258 . . . . . . . . 399 T HN . 50759 1 57 . 1 . 1 14 14 THR C C 13 174.647 . . . . . . . . 399 T C . 50759 1 58 . 1 . 1 14 14 THR CA C 13 61.755 . . . . . . . . 399 T CA . 50759 1 59 . 1 . 1 14 14 THR CB C 13 69.706 . . . . . . . . 399 T CB . 50759 1 60 . 1 . 1 14 14 THR N N 15 116.964 . . . . . . . . 399 T N . 50759 1 61 . 1 . 1 15 15 THR H H 1 8.269 . . . . . . . . 400 T HN . 50759 1 62 . 1 . 1 15 15 THR C C 13 174.514 . . . . . . . . 400 T C . 50759 1 63 . 1 . 1 15 15 THR CA C 13 61.745 . . . . . . . . 400 T CA . 50759 1 64 . 1 . 1 15 15 THR CB C 13 69.747 . . . . . . . . 400 T CB . 50759 1 65 . 1 . 1 15 15 THR N N 15 116.874 . . . . . . . . 400 T N . 50759 1 66 . 1 . 1 16 16 THR H H 1 8.160 . . . . . . . . 401 T HN . 50759 1 67 . 1 . 1 16 16 THR C C 13 174.109 . . . . . . . . 401 T C . 50759 1 68 . 1 . 1 16 16 THR CA C 13 61.755 . . . . . . . . 401 T CA . 50759 1 69 . 1 . 1 16 16 THR CB C 13 69.687 . . . . . . . . 401 T CB . 50759 1 70 . 1 . 1 16 16 THR N N 15 116.774 . . . . . . . . 401 T N . 50759 1 71 . 1 . 1 17 17 HIS H H 1 8.561 . . . . . . . . 402 H HN . 50759 1 72 . 1 . 1 17 17 HIS C C 13 174.168 . . . . . . . . 402 H C . 50759 1 73 . 1 . 1 17 17 HIS CA C 13 54.981 . . . . . . . . 402 H CA . 50759 1 74 . 1 . 1 17 17 HIS CB C 13 29.014 . . . . . . . . 402 H CB . 50759 1 75 . 1 . 1 17 17 HIS N N 15 121.163 . . . . . . . . 402 H N . 50759 1 76 . 1 . 1 18 18 THR H H 1 8.286 . . . . . . . . 403 T HN . 50759 1 77 . 1 . 1 18 18 THR C C 13 174.154 . . . . . . . . 403 T C . 50759 1 78 . 1 . 1 18 18 THR CA C 13 62.074 . . . . . . . . 403 T CA . 50759 1 79 . 1 . 1 18 18 THR CB C 13 69.767 . . . . . . . . 403 T CB . 50759 1 80 . 1 . 1 18 18 THR N N 15 117.627 . . . . . . . . 403 T N . 50759 1 81 . 1 . 1 19 19 VAL H H 1 8.369 . . . . . . . . 404 V HN . 50759 1 82 . 1 . 1 19 19 VAL C C 13 176.008 . . . . . . . . 404 V C . 50759 1 83 . 1 . 1 19 19 VAL CA C 13 62.253 . . . . . . . . 404 V CA . 50759 1 84 . 1 . 1 19 19 VAL CB C 13 32.716 . . . . . . . . 404 V CB . 50759 1 85 . 1 . 1 19 19 VAL N N 15 124.208 . . . . . . . . 404 V N . 50759 1 86 . 1 . 1 20 20 VAL H H 1 8.331 . . . . . . . . 405 V HN . 50759 1 87 . 1 . 1 20 20 VAL C C 13 176.052 . . . . . . . . 405 V C . 50759 1 88 . 1 . 1 20 20 VAL CA C 13 62.358 . . . . . . . . 405 V CA . 50759 1 89 . 1 . 1 20 20 VAL CB C 13 32.589 . . . . . . . . 405 V CB . 50759 1 90 . 1 . 1 20 20 VAL N N 15 125.693 . . . . . . . . 405 V N . 50759 1 91 . 1 . 1 21 21 GLN H H 1 8.531 . . . . . . . . 406 Q HN . 50759 1 92 . 1 . 1 21 21 GLN C C 13 175.772 . . . . . . . . 406 Q C . 50759 1 93 . 1 . 1 21 21 GLN CA C 13 55.648 . . . . . . . . 406 Q CA . 50759 1 94 . 1 . 1 21 21 GLN CB C 13 29.316 . . . . . . . . 406 Q CB . 50759 1 95 . 1 . 1 21 21 GLN N N 15 125.345 . . . . . . . . 406 Q N . 50759 1 96 . 1 . 1 22 22 GLN H H 1 8.531 . . . . . . . . 407 Q HN . 50759 1 97 . 1 . 1 22 22 GLN C C 13 175.899 . . . . . . . . 407 Q C . 50759 1 98 . 1 . 1 22 22 GLN CA C 13 55.740 . . . . . . . . 407 Q CA . 50759 1 99 . 1 . 1 22 22 GLN CB C 13 29.367 . . . . . . . . 407 Q CB . 50759 1 100 . 1 . 1 22 22 GLN N N 15 122.693 . . . . . . . . 407 Q N . 50759 1 101 . 1 . 1 23 23 GLN H H 1 8.598 . . . . . . . . 408 Q HN . 50759 1 102 . 1 . 1 23 23 GLN C C 13 176.198 . . . . . . . . 408 Q C . 50759 1 103 . 1 . 1 23 23 GLN CA C 13 55.727 . . . . . . . . 408 Q CA . 50759 1 104 . 1 . 1 23 23 GLN CB C 13 29.327 . . . . . . . . 408 Q CB . 50759 1 105 . 1 . 1 23 23 GLN N N 15 122.427 . . . . . . . . 408 Q N . 50759 1 106 . 1 . 1 24 24 THR H H 1 8.330 . . . . . . . . 409 T HN . 50759 1 107 . 1 . 1 24 24 THR C C 13 175.122 . . . . . . . . 409 T C . 50759 1 108 . 1 . 1 24 24 THR CA C 13 61.815 . . . . . . . . 409 T CA . 50759 1 109 . 1 . 1 24 24 THR CB C 13 69.795 . . . . . . . . 409 T CB . 50759 1 110 . 1 . 1 24 24 THR N N 15 115.656 . . . . . . . . 409 T N . 50759 1 111 . 1 . 1 25 25 GLY H H 1 8.509 . . . . . . . . 410 G HN . 50759 1 112 . 1 . 1 25 25 GLY C C 13 174.540 . . . . . . . . 410 G C . 50759 1 113 . 1 . 1 25 25 GLY CA C 13 45.232 . . . . . . . . 410 G CA . 50759 1 114 . 1 . 1 25 25 GLY N N 15 111.441 . . . . . . . . 410 G N . 50759 1 115 . 1 . 1 26 26 GLY H H 1 8.300 . . . . . . . . 411 G HN . 50759 1 116 . 1 . 1 26 26 GLY C C 13 173.873 . . . . . . . . 411 G C . 50759 1 117 . 1 . 1 26 26 GLY CA C 13 45.111 . . . . . . . . 411 G CA . 50759 1 118 . 1 . 1 26 26 GLY N N 15 108.839 . . . . . . . . 411 G N . 50759 1 119 . 1 . 1 27 27 ASN H H 1 8.403 . . . . . . . . 412 N HN . 50759 1 120 . 1 . 1 27 27 ASN C C 13 175.090 . . . . . . . . 412 N C . 50759 1 121 . 1 . 1 27 27 ASN CA C 13 53.010 . . . . . . . . 412 N CA . 50759 1 122 . 1 . 1 27 27 ASN CB C 13 38.930 . . . . . . . . 412 N CB . 50759 1 123 . 1 . 1 27 27 ASN N N 15 118.688 . . . . . . . . 412 N N . 50759 1 124 . 1 . 1 28 28 THR H H 1 8.199 . . . . . . . . 413 T HN . 50759 1 125 . 1 . 1 28 28 THR CA C 13 59.976 . . . . . . . . 413 T CA . 50759 1 126 . 1 . 1 28 28 THR CB C 13 69.574 . . . . . . . . 413 T CB . 50759 1 127 . 1 . 1 28 28 THR N N 15 117.124 . . . . . . . . 413 T N . 50759 1 128 . 1 . 1 29 29 PRO C C 13 176.746 . . . . . . . . 414 P C . 50759 1 129 . 1 . 1 29 29 PRO CA C 13 63.191 . . . . . . . . 414 P CA . 50759 1 130 . 1 . 1 29 29 PRO CB C 13 32.007 . . . . . . . . 414 P CB . 50759 1 131 . 1 . 1 30 30 ALA H H 1 8.444 . . . . . . . . 415 A HN . 50759 1 132 . 1 . 1 30 30 ALA C C 13 177.930 . . . . . . . . 415 A C . 50759 1 133 . 1 . 1 30 30 ALA CA C 13 52.564 . . . . . . . . 415 A CA . 50759 1 134 . 1 . 1 30 30 ALA CB C 13 18.906 . . . . . . . . 415 A CB . 50759 1 135 . 1 . 1 30 30 ALA N N 15 124.555 . . . . . . . . 415 A N . 50759 1 136 . 1 . 1 31 31 GLN H H 1 8.400 . . . . . . . . 416 Q HN . 50759 1 137 . 1 . 1 31 31 GLN C C 13 176.460 . . . . . . . . 416 Q C . 50759 1 138 . 1 . 1 31 31 GLN CA C 13 55.776 . . . . . . . . 416 Q CA . 50759 1 139 . 1 . 1 31 31 GLN CB C 13 29.459 . . . . . . . . 416 Q CB . 50759 1 140 . 1 . 1 31 31 GLN N N 15 119.807 . . . . . . . . 416 Q N . 50759 1 141 . 1 . 1 32 32 GLY H H 1 8.454 . . . . . . . . 417 G HN . 50759 1 142 . 1 . 1 32 32 GLY C C 13 174.585 . . . . . . . . 417 G C . 50759 1 143 . 1 . 1 32 32 GLY CA C 13 45.148 . . . . . . . . 417 G CA . 50759 1 144 . 1 . 1 32 32 GLY N N 15 110.297 . . . . . . . . 417 G N . 50759 1 145 . 1 . 1 33 33 GLY H H 1 8.322 . . . . . . . . 418 G HN . 50759 1 146 . 1 . 1 33 33 GLY C C 13 174.437 . . . . . . . . 418 G C . 50759 1 147 . 1 . 1 33 33 GLY CA C 13 45.104 . . . . . . . . 418 G CA . 50759 1 148 . 1 . 1 33 33 GLY N N 15 108.800 . . . . . . . . 418 G N . 50759 1 149 . 1 . 1 34 34 THR H H 1 8.187 . . . . . . . . 419 T HN . 50759 1 150 . 1 . 1 34 34 THR C C 13 174.529 . . . . . . . . 419 T C . 50759 1 151 . 1 . 1 34 34 THR CA C 13 61.698 . . . . . . . . 419 T CA . 50759 1 152 . 1 . 1 34 34 THR CB C 13 69.961 . . . . . . . . 419 T CB . 50759 1 153 . 1 . 1 34 34 THR N N 15 113.361 . . . . . . . . 419 T N . 50759 1 154 . 1 . 1 35 35 ASP H H 1 8.486 . . . . . . . . 420 D HN . 50759 1 155 . 1 . 1 35 35 ASP C C 13 176.339 . . . . . . . . 420 D C . 50759 1 156 . 1 . 1 35 35 ASP CA C 13 54.529 . . . . . . . . 420 D CA . 50759 1 157 . 1 . 1 35 35 ASP CB C 13 40.636 . . . . . . . . 420 D CB . 50759 1 158 . 1 . 1 35 35 ASP N N 15 122.598 . . . . . . . . 420 D N . 50759 1 159 . 1 . 1 36 36 ALA H H 1 8.304 . . . . . . . . 421 A HN . 50759 1 160 . 1 . 1 36 36 ALA C C 13 178.379 . . . . . . . . 421 A C . 50759 1 161 . 1 . 1 36 36 ALA CA C 13 53.032 . . . . . . . . 421 A CA . 50759 1 162 . 1 . 1 36 36 ALA CB C 13 18.946 . . . . . . . . 421 A CB . 50759 1 163 . 1 . 1 36 36 ALA N N 15 124.682 . . . . . . . . 421 A N . 50759 1 164 . 1 . 1 37 37 THR H H 1 8.126 . . . . . . . . 422 T HN . 50759 1 165 . 1 . 1 37 37 THR C C 13 174.924 . . . . . . . . 422 T C . 50759 1 166 . 1 . 1 37 37 THR CA C 13 62.655 . . . . . . . . 422 T CA . 50759 1 167 . 1 . 1 37 37 THR CB C 13 69.461 . . . . . . . . 422 T CB . 50759 1 168 . 1 . 1 37 37 THR N N 15 113.066 . . . . . . . . 422 T N . 50759 1 169 . 1 . 1 38 38 ARG H H 1 8.184 . . . . . . . . 423 R HN . 50759 1 170 . 1 . 1 38 38 ARG C C 13 176.436 . . . . . . . . 423 R C . 50759 1 171 . 1 . 1 38 38 ARG CA C 13 56.269 . . . . . . . . 423 R CA . 50759 1 172 . 1 . 1 38 38 ARG CB C 13 30.639 . . . . . . . . 423 R CB . 50759 1 173 . 1 . 1 38 38 ARG N N 15 123.548 . . . . . . . . 423 R N . 50759 1 174 . 1 . 1 39 39 ALA H H 1 8.316 . . . . . . . . 424 A HN . 50759 1 175 . 1 . 1 39 39 ALA C C 13 178.280 . . . . . . . . 424 A C . 50759 1 176 . 1 . 1 39 39 ALA CA C 13 52.989 . . . . . . . . 424 A CA . 50759 1 177 . 1 . 1 39 39 ALA CB C 13 18.622 . . . . . . . . 424 A CB . 50759 1 178 . 1 . 1 39 39 ALA N N 15 125.496 . . . . . . . . 424 A N . 50759 1 179 . 1 . 1 40 40 GLU H H 1 8.433 . . . . . . . . 425 E HN . 50759 1 180 . 1 . 1 40 40 GLU C C 13 176.525 . . . . . . . . 425 E C . 50759 1 181 . 1 . 1 40 40 GLU CA C 13 56.802 . . . . . . . . 425 E CA . 50759 1 182 . 1 . 1 40 40 GLU CB C 13 29.586 . . . . . . . . 425 E CB . 50759 1 183 . 1 . 1 40 40 GLU N N 15 119.855 . . . . . . . . 425 E N . 50759 1 184 . 1 . 1 41 41 ASP H H 1 8.249 . . . . . . . . 426 D HN . 50759 1 185 . 1 . 1 41 41 ASP C C 13 176.474 . . . . . . . . 426 D C . 50759 1 186 . 1 . 1 41 41 ASP CA C 13 54.395 . . . . . . . . 426 D CA . 50759 1 187 . 1 . 1 41 41 ASP CB C 13 40.754 . . . . . . . . 426 D CB . 50759 1 188 . 1 . 1 41 41 ASP N N 15 121.234 . . . . . . . . 426 D N . 50759 1 189 . 1 . 1 42 42 ALA H H 1 8.314 . . . . . . . . 427 A HN . 50759 1 190 . 1 . 1 42 42 ALA C C 13 178.435 . . . . . . . . 427 A C . 50759 1 191 . 1 . 1 42 42 ALA CA C 13 53.086 . . . . . . . . 427 A CA . 50759 1 192 . 1 . 1 42 42 ALA CB C 13 18.795 . . . . . . . . 427 A CB . 50759 1 193 . 1 . 1 42 42 ALA N N 15 125.379 . . . . . . . . 427 A N . 50759 1 194 . 1 . 1 43 43 SER H H 1 8.270 . . . . . . . . 428 S HN . 50759 1 195 . 1 . 1 43 43 SER C C 13 175.113 . . . . . . . . 428 S C . 50759 1 196 . 1 . 1 43 43 SER CA C 13 59.330 . . . . . . . . 428 S CA . 50759 1 197 . 1 . 1 43 43 SER CB C 13 63.378 . . . . . . . . 428 S CB . 50759 1 198 . 1 . 1 43 43 SER N N 15 114.393 . . . . . . . . 428 S N . 50759 1 199 . 1 . 1 44 44 LEU H H 1 7.908 . . . . . . . . 429 L HN . 50759 1 200 . 1 . 1 44 44 LEU C C 13 177.269 . . . . . . . . 429 L C . 50759 1 201 . 1 . 1 44 44 LEU CA C 13 55.617 . . . . . . . . 429 L CA . 50759 1 202 . 1 . 1 44 44 LEU CB C 13 41.994 . . . . . . . . 429 L CB . 50759 1 203 . 1 . 1 44 44 LEU N N 15 122.937 . . . . . . . . 429 L N . 50759 1 204 . 1 . 1 45 45 ASN H H 1 8.193 . . . . . . . . 430 N HN . 50759 1 205 . 1 . 1 45 45 ASN C C 13 175.149 . . . . . . . . 430 N C . 50759 1 206 . 1 . 1 45 45 ASN CA C 13 53.257 . . . . . . . . 430 N CA . 50759 1 207 . 1 . 1 45 45 ASN CB C 13 38.552 . . . . . . . . 430 N CB . 50759 1 208 . 1 . 1 45 45 ASN N N 15 118.424 . . . . . . . . 430 N N . 50759 1 209 . 1 . 1 46 46 ARG H H 1 8.162 . . . . . . . . 431 R HN . 50759 1 210 . 1 . 1 46 46 ARG C C 13 176.519 . . . . . . . . 431 R C . 50759 1 211 . 1 . 1 46 46 ARG CA C 13 56.329 . . . . . . . . 431 R CA . 50759 1 212 . 1 . 1 46 46 ARG CB C 13 30.504 . . . . . . . . 431 R CB . 50759 1 213 . 1 . 1 46 46 ARG N N 15 121.392 . . . . . . . . 431 R N . 50759 1 214 . 1 . 1 47 47 ARG H H 1 8.387 . . . . . . . . 432 R HN . 50759 1 215 . 1 . 1 47 47 ARG C C 13 176.312 . . . . . . . . 432 R C . 50759 1 216 . 1 . 1 47 47 ARG CA C 13 56.319 . . . . . . . . 432 R CA . 50759 1 217 . 1 . 1 47 47 ARG CB C 13 30.551 . . . . . . . . 432 R CB . 50759 1 218 . 1 . 1 47 47 ARG N N 15 122.155 . . . . . . . . 432 R N . 50759 1 219 . 1 . 1 48 48 ASP H H 1 8.383 . . . . . . . . 433 D HN . 50759 1 220 . 1 . 1 48 48 ASP C C 13 176.430 . . . . . . . . 433 D C . 50759 1 221 . 1 . 1 48 48 ASP CA C 13 54.236 . . . . . . . . 433 D CA . 50759 1 222 . 1 . 1 48 48 ASP CB C 13 40.790 . . . . . . . . 433 D CB . 50759 1 223 . 1 . 1 48 48 ASP N N 15 120.912 . . . . . . . . 433 D N . 50759 1 224 . 1 . 1 49 49 SER H H 1 8.245 . . . . . . . . 434 S HN . 50759 1 225 . 1 . 1 49 49 SER C C 13 174.850 . . . . . . . . 434 S C . 50759 1 226 . 1 . 1 49 49 SER CA C 13 58.735 . . . . . . . . 434 S CA . 50759 1 227 . 1 . 1 49 49 SER CB C 13 63.612 . . . . . . . . 434 S CB . 50759 1 228 . 1 . 1 49 49 SER N N 15 116.071 . . . . . . . . 434 S N . 50759 1 229 . 1 . 1 50 50 GLN H H 1 8.412 . . . . . . . . 435 Q HN . 50759 1 230 . 1 . 1 50 50 GLN C C 13 176.548 . . . . . . . . 435 Q C . 50759 1 231 . 1 . 1 50 50 GLN CA C 13 56.143 . . . . . . . . 435 Q CA . 50759 1 232 . 1 . 1 50 50 GLN CB C 13 29.056 . . . . . . . . 435 Q CB . 50759 1 233 . 1 . 1 50 50 GLN N N 15 121.853 . . . . . . . . 435 Q N . 50759 1 234 . 1 . 1 51 51 GLY H H 1 8.362 . . . . . . . . 436 G HN . 50759 1 235 . 1 . 1 51 51 GLY C C 13 174.092 . . . . . . . . 436 G C . 50759 1 236 . 1 . 1 51 51 GLY CA C 13 45.202 . . . . . . . . 436 G CA . 50759 1 237 . 1 . 1 51 51 GLY N N 15 109.734 . . . . . . . . 436 G N . 50759 1 238 . 1 . 1 52 52 SER H H 1 8.214 . . . . . . . . 437 S HN . 50759 1 239 . 1 . 1 52 52 SER C C 13 174.694 . . . . . . . . 437 S C . 50759 1 240 . 1 . 1 52 52 SER CA C 13 58.364 . . . . . . . . 437 S CA . 50759 1 241 . 1 . 1 52 52 SER CB C 13 63.774 . . . . . . . . 437 S CB . 50759 1 242 . 1 . 1 52 52 SER N N 15 115.930 . . . . . . . . 437 S N . 50759 1 243 . 1 . 1 53 53 VAL H H 1 8.211 . . . . . . . . 438 V HN . 50759 1 244 . 1 . 1 53 53 VAL C C 13 176.102 . . . . . . . . 438 V C . 50759 1 245 . 1 . 1 53 53 VAL CA C 13 62.312 . . . . . . . . 438 V CA . 50759 1 246 . 1 . 1 53 53 VAL CB C 13 32.596 . . . . . . . . 438 V CB . 50759 1 247 . 1 . 1 53 53 VAL N N 15 122.038 . . . . . . . . 438 V N . 50759 1 248 . 1 . 1 54 54 ALA H H 1 8.395 . . . . . . . . 439 A HN . 50759 1 249 . 1 . 1 54 54 ALA C C 13 177.862 . . . . . . . . 439 A C . 50759 1 250 . 1 . 1 54 54 ALA CA C 13 52.617 . . . . . . . . 439 A CA . 50759 1 251 . 1 . 1 54 54 ALA CB C 13 19.015 . . . . . . . . 439 A CB . 50759 1 252 . 1 . 1 54 54 ALA N N 15 127.657 . . . . . . . . 439 A N . 50759 1 253 . 1 . 1 55 55 SER H H 1 8.269 . . . . . . . . 440 S HN . 50759 1 254 . 1 . 1 55 55 SER C C 13 174.871 . . . . . . . . 440 S C . 50759 1 255 . 1 . 1 55 55 SER CA C 13 58.357 . . . . . . . . 440 S CA . 50759 1 256 . 1 . 1 55 55 SER CB C 13 63.631 . . . . . . . . 440 S CB . 50759 1 257 . 1 . 1 55 55 SER N N 15 115.243 . . . . . . . . 440 S N . 50759 1 258 . 1 . 1 56 56 THR H H 1 8.078 . . . . . . . . 441 T HN . 50759 1 259 . 1 . 1 56 56 THR C C 13 174.278 . . . . . . . . 441 T C . 50759 1 260 . 1 . 1 56 56 THR CA C 13 61.845 . . . . . . . . 441 T CA . 50759 1 261 . 1 . 1 56 56 THR CB C 13 69.635 . . . . . . . . 441 T CB . 50759 1 262 . 1 . 1 56 56 THR N N 15 115.413 . . . . . . . . 441 T N . 50759 1 263 . 1 . 1 57 57 HIS H H 1 8.356 . . . . . . . . 442 H HN . 50759 1 264 . 1 . 1 57 57 HIS C C 13 174.021 . . . . . . . . 442 H C . 50759 1 265 . 1 . 1 57 57 HIS CA C 13 55.240 . . . . . . . . 442 H CA . 50759 1 266 . 1 . 1 57 57 HIS CB C 13 28.788 . . . . . . . . 442 H CB . 50759 1 267 . 1 . 1 57 57 HIS N N 15 120.371 . . . . . . . . 442 H N . 50759 1 268 . 1 . 1 58 58 TRP H H 1 8.207 . . . . . . . . 443 W HN . 50759 1 269 . 1 . 1 58 58 TRP C C 13 176.043 . . . . . . . . 443 W C . 50759 1 270 . 1 . 1 58 58 TRP CA C 13 57.596 . . . . . . . . 443 W CA . 50759 1 271 . 1 . 1 58 58 TRP CB C 13 29.483 . . . . . . . . 443 W CB . 50759 1 272 . 1 . 1 58 58 TRP N N 15 123.191 . . . . . . . . 443 W N . 50759 1 273 . 1 . 1 59 59 SER H H 1 8.041 . . . . . . . . 444 S HN . 50759 1 274 . 1 . 1 59 59 SER C C 13 173.711 . . . . . . . . 444 S C . 50759 1 275 . 1 . 1 59 59 SER CA C 13 58.103 . . . . . . . . 444 S CA . 50759 1 276 . 1 . 1 59 59 SER CB C 13 63.672 . . . . . . . . 444 S CB . 50759 1 277 . 1 . 1 59 59 SER N N 15 117.692 . . . . . . . . 444 S N . 50759 1 278 . 1 . 1 60 60 ASP H H 1 8.198 . . . . . . . . 445 D HN . 50759 1 279 . 1 . 1 60 60 ASP C C 13 176.371 . . . . . . . . 445 D C . 50759 1 280 . 1 . 1 60 60 ASP CA C 13 54.222 . . . . . . . . 445 D CA . 50759 1 281 . 1 . 1 60 60 ASP CB C 13 40.844 . . . . . . . . 445 D CB . 50759 1 282 . 1 . 1 60 60 ASP N N 15 122.424 . . . . . . . . 445 D N . 50759 1 283 . 1 . 1 61 61 SER H H 1 8.277 . . . . . . . . 446 S HN . 50759 1 284 . 1 . 1 61 61 SER C C 13 174.862 . . . . . . . . 446 S C . 50759 1 285 . 1 . 1 61 61 SER CA C 13 58.663 . . . . . . . . 446 S CA . 50759 1 286 . 1 . 1 61 61 SER CB C 13 63.603 . . . . . . . . 446 S CB . 50759 1 287 . 1 . 1 61 61 SER N N 15 116.411 . . . . . . . . 446 S N . 50759 1 288 . 1 . 1 62 62 SER H H 1 8.343 . . . . . . . . 447 S HN . 50759 1 289 . 1 . 1 62 62 SER C C 13 174.672 . . . . . . . . 447 S C . 50759 1 290 . 1 . 1 62 62 SER CA C 13 58.731 . . . . . . . . 447 S CA . 50759 1 291 . 1 . 1 62 62 SER CB C 13 63.651 . . . . . . . . 447 S CB . 50759 1 292 . 1 . 1 62 62 SER N N 15 118.045 . . . . . . . . 447 S N . 50759 1 293 . 1 . 1 63 63 SER H H 1 8.235 . . . . . . . . 448 S HN . 50759 1 294 . 1 . 1 63 63 SER C C 13 174.286 . . . . . . . . 448 S C . 50759 1 295 . 1 . 1 63 63 SER CA C 13 58.566 . . . . . . . . 448 S CA . 50759 1 296 . 1 . 1 63 63 SER CB C 13 63.661 . . . . . . . . 448 S CB . 50759 1 297 . 1 . 1 63 63 SER N N 15 117.626 . . . . . . . . 448 S N . 50759 1 298 . 1 . 1 64 64 GLU H H 1 8.250 . . . . . . . . 449 E HN . 50759 1 299 . 1 . 1 64 64 GLU C C 13 176.052 . . . . . . . . 449 E C . 50759 1 300 . 1 . 1 64 64 GLU CA C 13 56.159 . . . . . . . . 449 E CA . 50759 1 301 . 1 . 1 64 64 GLU CB C 13 29.785 . . . . . . . . 449 E CB . 50759 1 302 . 1 . 1 64 64 GLU N N 15 122.544 . . . . . . . . 449 E N . 50759 1 303 . 1 . 1 65 65 VAL H H 1 8.134 . . . . . . . . 450 V HN . 50759 1 304 . 1 . 1 65 65 VAL C C 13 175.967 . . . . . . . . 450 V C . 50759 1 305 . 1 . 1 65 65 VAL CA C 13 62.282 . . . . . . . . 450 V CA . 50759 1 306 . 1 . 1 65 65 VAL CB C 13 32.551 . . . . . . . . 450 V CB . 50759 1 307 . 1 . 1 65 65 VAL N N 15 122.125 . . . . . . . . 450 V N . 50759 1 308 . 1 . 1 66 66 VAL H H 1 8.283 . . . . . . . . 451 V HN . 50759 1 309 . 1 . 1 66 66 VAL C C 13 175.388 . . . . . . . . 451 V C . 50759 1 310 . 1 . 1 66 66 VAL CA C 13 62.229 . . . . . . . . 451 V CA . 50759 1 311 . 1 . 1 66 66 VAL CB C 13 32.598 . . . . . . . . 451 V CB . 50759 1 312 . 1 . 1 66 66 VAL N N 15 125.401 . . . . . . . . 451 V N . 50759 1 313 . 1 . 1 67 67 ASN H H 1 8.592 . . . . . . . . 452 N HN . 50759 1 314 . 1 . 1 67 67 ASN CA C 13 50.535 . . . . . . . . 452 N CA . 50759 1 315 . 1 . 1 67 67 ASN CB C 13 38.767 . . . . . . . . 452 N CB . 50759 1 316 . 1 . 1 67 67 ASN N N 15 124.079 . . . . . . . . 452 N N . 50759 1 317 . 1 . 1 68 68 PRO C C 13 176.705 . . . . . . . . 453 P C . 50759 1 318 . 1 . 1 68 68 PRO CA C 13 63.522 . . . . . . . . 453 P CA . 50759 1 319 . 1 . 1 68 68 PRO CB C 13 31.807 . . . . . . . . 453 P CB . 50759 1 320 . 1 . 1 69 69 PTR H H 1 7.980 . . . . . . . . 454 Y HN . 50759 1 321 . 1 . 1 69 69 PTR C C 13 175.537 . . . . . . . . 454 Y C . 50759 1 322 . 1 . 1 69 69 PTR CA C 13 57.346 . . . . . . . . 454 Y CA . 50759 1 323 . 1 . 1 69 69 PTR CB C 13 37.955 . . . . . . . . 454 Y CB . 50759 1 324 . 1 . 1 69 69 PTR N N 15 118.258 . . . . . . . . 454 Y N . 50759 1 325 . 1 . 1 70 70 ALA H H 1 7.688 . . . . . . . . 455 A HN . 50759 1 326 . 1 . 1 70 70 ALA C C 13 177.416 . . . . . . . . 455 A C . 50759 1 327 . 1 . 1 70 70 ALA CA C 13 52.568 . . . . . . . . 455 A CA . 50759 1 328 . 1 . 1 70 70 ALA CB C 13 19.231 . . . . . . . . 455 A CB . 50759 1 329 . 1 . 1 70 70 ALA N N 15 124.070 . . . . . . . . 455 A N . 50759 1 330 . 1 . 1 71 71 GLU H H 1 8.298 . . . . . . . . 456 E HN . 50759 1 331 . 1 . 1 71 71 GLU C C 13 176.581 . . . . . . . . 456 E C . 50759 1 332 . 1 . 1 71 71 GLU CA C 13 56.153 . . . . . . . . 456 E CA . 50759 1 333 . 1 . 1 71 71 GLU CB C 13 29.810 . . . . . . . . 456 E CB . 50759 1 334 . 1 . 1 71 71 GLU N N 15 120.086 . . . . . . . . 456 E N . 50759 1 335 . 1 . 1 72 72 VAL H H 1 8.236 . . . . . . . . 457 V HN . 50759 1 336 . 1 . 1 72 72 VAL C C 13 176.885 . . . . . . . . 457 V C . 50759 1 337 . 1 . 1 72 72 VAL CA C 13 62.568 . . . . . . . . 457 V CA . 50759 1 338 . 1 . 1 72 72 VAL CB C 13 32.554 . . . . . . . . 457 V CB . 50759 1 339 . 1 . 1 72 72 VAL N N 15 121.631 . . . . . . . . 457 V N . 50759 1 340 . 1 . 1 73 73 GLY H H 1 8.568 . . . . . . . . 458 G HN . 50759 1 341 . 1 . 1 73 73 GLY C C 13 174.712 . . . . . . . . 458 G C . 50759 1 342 . 1 . 1 73 73 GLY CA C 13 45.260 . . . . . . . . 458 G CA . 50759 1 343 . 1 . 1 73 73 GLY N N 15 112.972 . . . . . . . . 458 G N . 50759 1 344 . 1 . 1 74 74 GLY H H 1 8.241 . . . . . . . . 459 G HN . 50759 1 345 . 1 . 1 74 74 GLY C C 13 173.914 . . . . . . . . 459 G C . 50759 1 346 . 1 . 1 74 74 GLY CA C 13 45.067 . . . . . . . . 459 G CA . 50759 1 347 . 1 . 1 74 74 GLY N N 15 108.883 . . . . . . . . 459 G N . 50759 1 348 . 1 . 1 75 75 ALA H H 1 8.230 . . . . . . . . 460 A HN . 50759 1 349 . 1 . 1 75 75 ALA C C 13 178.030 . . . . . . . . 460 A C . 50759 1 350 . 1 . 1 75 75 ALA CA C 13 52.537 . . . . . . . . 460 A CA . 50759 1 351 . 1 . 1 75 75 ALA CB C 13 19.063 . . . . . . . . 460 A CB . 50759 1 352 . 1 . 1 75 75 ALA N N 15 123.761 . . . . . . . . 460 A N . 50759 1 353 . 1 . 1 76 76 ARG H H 1 8.376 . . . . . . . . 461 R HN . 50759 1 354 . 1 . 1 76 76 ARG C C 13 176.268 . . . . . . . . 461 R C . 50759 1 355 . 1 . 1 76 76 ARG CA C 13 56.135 . . . . . . . . 461 R CA . 50759 1 356 . 1 . 1 76 76 ARG CB C 13 30.460 . . . . . . . . 461 R CB . 50759 1 357 . 1 . 1 76 76 ARG N N 15 120.152 . . . . . . . . 461 R N . 50759 1 358 . 1 . 1 77 77 ASN H H 1 8.413 . . . . . . . . 462 N HN . 50759 1 359 . 1 . 1 77 77 ASN C C 13 175.370 . . . . . . . . 462 N C . 50759 1 360 . 1 . 1 77 77 ASN CA C 13 53.149 . . . . . . . . 462 N CA . 50759 1 361 . 1 . 1 77 77 ASN CB C 13 38.757 . . . . . . . . 462 N CB . 50759 1 362 . 1 . 1 77 77 ASN N N 15 119.607 . . . . . . . . 462 N N . 50759 1 363 . 1 . 1 78 78 SER H H 1 8.296 . . . . . . . . 463 S HN . 50759 1 364 . 1 . 1 78 78 SER C C 13 174.774 . . . . . . . . 463 S C . 50759 1 365 . 1 . 1 78 78 SER CA C 13 58.693 . . . . . . . . 463 S CA . 50759 1 366 . 1 . 1 78 78 SER CB C 13 63.579 . . . . . . . . 463 S CB . 50759 1 367 . 1 . 1 78 78 SER N N 15 116.423 . . . . . . . . 463 S N . 50759 1 368 . 1 . 1 79 79 LEU H H 1 8.293 . . . . . . . . 464 L HN . 50759 1 369 . 1 . 1 79 79 LEU C C 13 177.666 . . . . . . . . 464 L C . 50759 1 370 . 1 . 1 79 79 LEU CA C 13 55.426 . . . . . . . . 464 L CA . 50759 1 371 . 1 . 1 79 79 LEU CB C 13 41.967 . . . . . . . . 464 L CB . 50759 1 372 . 1 . 1 79 79 LEU N N 15 123.769 . . . . . . . . 464 L N . 50759 1 373 . 1 . 1 80 80 SER H H 1 8.134 . . . . . . . . 465 S HN . 50759 1 374 . 1 . 1 80 80 SER C C 13 174.171 . . . . . . . . 465 S C . 50759 1 375 . 1 . 1 80 80 SER CA C 13 58.343 . . . . . . . . 465 S CA . 50759 1 376 . 1 . 1 80 80 SER CB C 13 63.623 . . . . . . . . 465 S CB . 50759 1 377 . 1 . 1 80 80 SER N N 15 115.953 . . . . . . . . 465 S N . 50759 1 378 . 1 . 1 81 81 ALA H H 1 8.189 . . . . . . . . 466 A HN . 50759 1 379 . 1 . 1 81 81 ALA C C 13 177.342 . . . . . . . . 466 A C . 50759 1 380 . 1 . 1 81 81 ALA CA C 13 52.472 . . . . . . . . 466 A CA . 50759 1 381 . 1 . 1 81 81 ALA CB C 13 19.045 . . . . . . . . 466 A CB . 50759 1 382 . 1 . 1 81 81 ALA N N 15 125.573 . . . . . . . . 466 A N . 50759 1 383 . 1 . 1 82 82 HIS H H 1 8.385 . . . . . . . . 467 H HN . 50759 1 384 . 1 . 1 82 82 HIS C C 13 174.083 . . . . . . . . 467 H C . 50759 1 385 . 1 . 1 82 82 HIS CA C 13 54.965 . . . . . . . . 467 H CA . 50759 1 386 . 1 . 1 82 82 HIS CB C 13 28.888 . . . . . . . . 467 H CB . 50759 1 387 . 1 . 1 82 82 HIS N N 15 117.593 . . . . . . . . 467 H N . 50759 1 388 . 1 . 1 83 83 GLN H H 1 8.499 . . . . . . . . 468 Q HN . 50759 1 389 . 1 . 1 83 83 GLN CA C 13 53.683 . . . . . . . . 468 Q CA . 50759 1 390 . 1 . 1 83 83 GLN CB C 13 28.581 . . . . . . . . 468 Q CB . 50759 1 391 . 1 . 1 83 83 GLN N N 15 123.535 . . . . . . . . 468 Q N . 50759 1 392 . 1 . 1 84 84 PRO C C 13 176.672 . . . . . . . . 469 P C . 50759 1 393 . 1 . 1 84 84 PRO CA C 13 63.139 . . . . . . . . 469 P CA . 50759 1 394 . 1 . 1 84 84 PRO CB C 13 32.011 . . . . . . . . 469 P CB . 50759 1 395 . 1 . 1 85 85 GLU H H 1 8.523 . . . . . . . . 470 E HN . 50759 1 396 . 1 . 1 85 85 GLU C C 13 176.123 . . . . . . . . 470 E C . 50759 1 397 . 1 . 1 85 85 GLU CA C 13 55.940 . . . . . . . . 470 E CA . 50759 1 398 . 1 . 1 85 85 GLU CB C 13 29.286 . . . . . . . . 470 E CB . 50759 1 399 . 1 . 1 85 85 GLU N N 15 121.207 . . . . . . . . 470 E N . 50759 1 400 . 1 . 1 86 86 GLU H H 1 8.307 . . . . . . . . 471 E HN . 50759 1 401 . 1 . 1 86 86 GLU C C 13 175.884 . . . . . . . . 471 E C . 50759 1 402 . 1 . 1 86 86 GLU CA C 13 56.149 . . . . . . . . 471 E CA . 50759 1 403 . 1 . 1 86 86 GLU CB C 13 30.096 . . . . . . . . 471 E CB . 50759 1 404 . 1 . 1 86 86 GLU N N 15 121.743 . . . . . . . . 471 E N . 50759 1 405 . 1 . 1 87 87 HIS H H 1 8.602 . . . . . . . . 472 H HN . 50759 1 406 . 1 . 1 87 87 HIS C C 13 173.613 . . . . . . . . 472 H C . 50759 1 407 . 1 . 1 87 87 HIS CA C 13 54.758 . . . . . . . . 472 H CA . 50759 1 408 . 1 . 1 87 87 HIS CB C 13 28.619 . . . . . . . . 472 H CB . 50759 1 409 . 1 . 1 87 87 HIS N N 15 120.132 . . . . . . . . 472 H N . 50759 1 410 . 1 . 1 88 88 ILE H H 1 8.114 . . . . . . . . 473 I HN . 50759 1 411 . 1 . 1 88 88 ILE C C 13 175.733 . . . . . . . . 473 I C . 50759 1 412 . 1 . 1 88 88 ILE CA C 13 60.779 . . . . . . . . 473 I CA . 50759 1 413 . 1 . 1 88 88 ILE CB C 13 38.402 . . . . . . . . 473 I CB . 50759 1 414 . 1 . 1 88 88 ILE N N 15 122.631 . . . . . . . . 473 I N . 50759 1 415 . 1 . 1 89 89 PTR H H 1 8.428 . . . . . . . . 474 Y HN . 50759 1 416 . 1 . 1 89 89 PTR C C 13 175.314 . . . . . . . . 474 Y C . 50759 1 417 . 1 . 1 89 89 PTR CA C 13 57.346 . . . . . . . . 474 Y CA . 50759 1 418 . 1 . 1 89 89 PTR CB C 13 38.940 . . . . . . . . 474 Y CB . 50759 1 419 . 1 . 1 89 89 PTR N N 15 124.501 . . . . . . . . 474 Y N . 50759 1 420 . 1 . 1 90 90 ASP H H 1 8.288 . . . . . . . . 475 D HN . 50759 1 421 . 1 . 1 90 90 ASP C C 13 175.710 . . . . . . . . 475 D C . 50759 1 422 . 1 . 1 90 90 ASP CA C 13 54.016 . . . . . . . . 475 D CA . 50759 1 423 . 1 . 1 90 90 ASP CB C 13 40.638 . . . . . . . . 475 D CB . 50759 1 424 . 1 . 1 90 90 ASP N N 15 121.642 . . . . . . . . 475 D N . 50759 1 425 . 1 . 1 91 91 GLU H H 1 8.362 . . . . . . . . 476 E HN . 50759 1 426 . 1 . 1 91 91 GLU C C 13 176.212 . . . . . . . . 476 E C . 50759 1 427 . 1 . 1 91 91 GLU CA C 13 56.223 . . . . . . . . 476 E CA . 50759 1 428 . 1 . 1 91 91 GLU CB C 13 29.757 . . . . . . . . 476 E CB . 50759 1 429 . 1 . 1 91 91 GLU N N 15 121.386 . . . . . . . . 476 E N . 50759 1 430 . 1 . 1 92 92 VAL H H 1 8.225 . . . . . . . . 477 V HN . 50759 1 431 . 1 . 1 92 92 VAL C C 13 175.781 . . . . . . . . 477 V C . 50759 1 432 . 1 . 1 92 92 VAL CA C 13 62.162 . . . . . . . . 477 V CA . 50759 1 433 . 1 . 1 92 92 VAL CB C 13 32.636 . . . . . . . . 477 V CB . 50759 1 434 . 1 . 1 92 92 VAL N N 15 122.266 . . . . . . . . 477 V N . 50759 1 435 . 1 . 1 93 93 ALA H H 1 8.367 . . . . . . . . 478 A HN . 50759 1 436 . 1 . 1 93 93 ALA C C 13 177.124 . . . . . . . . 478 A C . 50759 1 437 . 1 . 1 93 93 ALA CA C 13 52.136 . . . . . . . . 478 A CA . 50759 1 438 . 1 . 1 93 93 ALA CB C 13 19.106 . . . . . . . . 478 A CB . 50759 1 439 . 1 . 1 93 93 ALA N N 15 128.441 . . . . . . . . 478 A N . 50759 1 440 . 1 . 1 94 94 ALA H H 1 8.251 . . . . . . . . 479 A HN . 50759 1 441 . 1 . 1 94 94 ALA C C 13 177.151 . . . . . . . . 479 A C . 50759 1 442 . 1 . 1 94 94 ALA CA C 13 52.089 . . . . . . . . 479 A CA . 50759 1 443 . 1 . 1 94 94 ALA CB C 13 19.172 . . . . . . . . 479 A CB . 50759 1 444 . 1 . 1 94 94 ALA N N 15 123.844 . . . . . . . . 479 A N . 50759 1 445 . 1 . 1 95 95 ASP H H 1 8.354 . . . . . . . . 480 D HN . 50759 1 446 . 1 . 1 95 95 ASP CA C 13 51.886 . . . . . . . . 480 D CA . 50759 1 447 . 1 . 1 95 95 ASP CB C 13 40.758 . . . . . . . . 480 D CB . 50759 1 448 . 1 . 1 95 95 ASP N N 15 121.282 . . . . . . . . 480 D N . 50759 1 449 . 1 . 1 96 96 PRO C C 13 177.529 . . . . . . . . 481 P C . 50759 1 450 . 1 . 1 96 96 PRO CA C 13 63.650 . . . . . . . . 481 P CA . 50759 1 451 . 1 . 1 96 96 PRO CB C 13 31.916 . . . . . . . . 481 P CB . 50759 1 452 . 1 . 1 97 97 GLY H H 1 8.459 . . . . . . . . 482 G HN . 50759 1 453 . 1 . 1 97 97 GLY C C 13 173.968 . . . . . . . . 482 G C . 50759 1 454 . 1 . 1 97 97 GLY CA C 13 45.123 . . . . . . . . 482 G CA . 50759 1 455 . 1 . 1 97 97 GLY N N 15 108.471 . . . . . . . . 482 G N . 50759 1 456 . 1 . 1 98 98 PTR H H 1 7.947 . . . . . . . . 483 Y HN . 50759 1 457 . 1 . 1 98 98 PTR C C 13 175.711 . . . . . . . . 483 Y C . 50759 1 458 . 1 . 1 98 98 PTR CA C 13 57.823 . . . . . . . . 483 Y CA . 50759 1 459 . 1 . 1 98 98 PTR CB C 13 38.840 . . . . . . . . 483 Y CB . 50759 1 460 . 1 . 1 98 98 PTR N N 15 119.902 . . . . . . . . 483 Y N . 50759 1 461 . 1 . 1 99 99 SER H H 1 8.187 . . . . . . . . 484 S HN . 50759 1 462 . 1 . 1 99 99 SER C C 13 174.027 . . . . . . . . 484 S C . 50759 1 463 . 1 . 1 99 99 SER CA C 13 58.050 . . . . . . . . 484 S CA . 50759 1 464 . 1 . 1 99 99 SER CB C 13 63.780 . . . . . . . . 484 S CB . 50759 1 465 . 1 . 1 99 99 SER N N 15 117.522 . . . . . . . . 484 S N . 50759 1 466 . 1 . 1 100 100 VAL H H 1 8.100 . . . . . . . . 485 V HN . 50759 1 467 . 1 . 1 100 100 VAL C C 13 176.161 . . . . . . . . 485 V C . 50759 1 468 . 1 . 1 100 100 VAL CA C 13 62.320 . . . . . . . . 485 V CA . 50759 1 469 . 1 . 1 100 100 VAL CB C 13 32.585 . . . . . . . . 485 V CB . 50759 1 470 . 1 . 1 100 100 VAL N N 15 122.161 . . . . . . . . 485 V N . 50759 1 471 . 1 . 1 101 101 ILE H H 1 8.182 . . . . . . . . 486 I HN . 50759 1 472 . 1 . 1 101 101 ILE C C 13 176.138 . . . . . . . . 486 I C . 50759 1 473 . 1 . 1 101 101 ILE CA C 13 61.089 . . . . . . . . 486 I CA . 50759 1 474 . 1 . 1 101 101 ILE CB C 13 38.226 . . . . . . . . 486 I CB . 50759 1 475 . 1 . 1 101 101 ILE N N 15 125.042 . . . . . . . . 486 I N . 50759 1 476 . 1 . 1 102 102 GLN H H 1 8.416 . . . . . . . . 487 Q HN . 50759 1 477 . 1 . 1 102 102 GLN C C 13 175.161 . . . . . . . . 487 Q C . 50759 1 478 . 1 . 1 102 102 GLN CA C 13 55.618 . . . . . . . . 487 Q CA . 50759 1 479 . 1 . 1 102 102 GLN CB C 13 29.418 . . . . . . . . 487 Q CB . 50759 1 480 . 1 . 1 102 102 GLN N N 15 124.939 . . . . . . . . 487 Q N . 50759 1 481 . 1 . 1 103 103 ASN H H 1 8.371 . . . . . . . . 488 N HN . 50759 1 482 . 1 . 1 103 103 ASN C C 13 174.700 . . . . . . . . 488 N C . 50759 1 483 . 1 . 1 103 103 ASN CA C 13 52.881 . . . . . . . . 488 N CA . 50759 1 484 . 1 . 1 103 103 ASN CB C 13 38.871 . . . . . . . . 488 N CB . 50759 1 485 . 1 . 1 103 103 ASN N N 15 120.227 . . . . . . . . 488 N N . 50759 1 486 . 1 . 1 104 104 PHE H H 1 8.305 . . . . . . . . 489 F HN . 50759 1 487 . 1 . 1 104 104 PHE C C 13 175.893 . . . . . . . . 489 F C . 50759 1 488 . 1 . 1 104 104 PHE CA C 13 57.812 . . . . . . . . 489 F CA . 50759 1 489 . 1 . 1 104 104 PHE CB C 13 39.378 . . . . . . . . 489 F CB . 50759 1 490 . 1 . 1 104 104 PHE N N 15 121.361 . . . . . . . . 489 F N . 50759 1 491 . 1 . 1 105 105 SER H H 1 8.349 . . . . . . . . 490 S HN . 50759 1 492 . 1 . 1 105 105 SER C C 13 174.830 . . . . . . . . 490 S C . 50759 1 493 . 1 . 1 105 105 SER CA C 13 58.510 . . . . . . . . 490 S CA . 50759 1 494 . 1 . 1 105 105 SER CB C 13 63.705 . . . . . . . . 490 S CB . 50759 1 495 . 1 . 1 105 105 SER N N 15 117.765 . . . . . . . . 490 S N . 50759 1 496 . 1 . 1 106 106 GLY H H 1 7.986 . . . . . . . . 491 G HN . 50759 1 497 . 1 . 1 106 106 GLY C C 13 173.985 . . . . . . . . 491 G C . 50759 1 498 . 1 . 1 106 106 GLY CA C 13 45.265 . . . . . . . . 491 G CA . 50759 1 499 . 1 . 1 106 106 GLY N N 15 110.800 . . . . . . . . 491 G N . 50759 1 500 . 1 . 1 107 107 SER H H 1 8.221 . . . . . . . . 492 S HN . 50759 1 501 . 1 . 1 107 107 SER C C 13 174.532 . . . . . . . . 492 S C . 50759 1 502 . 1 . 1 107 107 SER CA C 13 58.308 . . . . . . . . 492 S CA . 50759 1 503 . 1 . 1 107 107 SER CB C 13 63.996 . . . . . . . . 492 S CB . 50759 1 504 . 1 . 1 107 107 SER N N 15 115.565 . . . . . . . . 492 S N . 50759 1 505 . 1 . 1 108 108 GLY H H 1 8.271 . . . . . . . . 493 G HN . 50759 1 506 . 1 . 1 108 108 GLY CA C 13 44.547 . . . . . . . . 493 G CA . 50759 1 507 . 1 . 1 108 108 GLY N N 15 110.880 . . . . . . . . 493 G N . 50759 1 508 . 1 . 1 109 109 PRO C C 13 177.230 . . . . . . . . 494 P C . 50759 1 509 . 1 . 1 109 109 PRO CA C 13 63.503 . . . . . . . . 494 P CA . 50759 1 510 . 1 . 1 109 109 PRO CB C 13 31.932 . . . . . . . . 494 P CB . 50759 1 511 . 1 . 1 110 110 VAL H H 1 8.381 . . . . . . . . 495 V HN . 50759 1 512 . 1 . 1 110 110 VAL C C 13 176.581 . . . . . . . . 495 V C . 50759 1 513 . 1 . 1 110 110 VAL CA C 13 62.703 . . . . . . . . 495 V CA . 50759 1 514 . 1 . 1 110 110 VAL CB C 13 32.340 . . . . . . . . 495 V CB . 50759 1 515 . 1 . 1 110 110 VAL N N 15 120.860 . . . . . . . . 495 V N . 50759 1 516 . 1 . 1 111 111 THR H H 1 8.144 . . . . . . . . 496 T HN . 50759 1 517 . 1 . 1 111 111 THR C C 13 174.945 . . . . . . . . 496 T C . 50759 1 518 . 1 . 1 111 111 THR CA C 13 61.888 . . . . . . . . 496 T CA . 50759 1 519 . 1 . 1 111 111 THR CB C 13 69.845 . . . . . . . . 496 T CB . 50759 1 520 . 1 . 1 111 111 THR N N 15 117.447 . . . . . . . . 496 T N . 50759 1 521 . 1 . 1 112 112 GLY H H 1 8.370 . . . . . . . . 497 G HN . 50759 1 522 . 1 . 1 112 112 GLY C C 13 173.743 . . . . . . . . 497 G C . 50759 1 523 . 1 . 1 112 112 GLY CA C 13 45.156 . . . . . . . . 497 G CA . 50759 1 524 . 1 . 1 112 112 GLY N N 15 111.146 . . . . . . . . 497 G N . 50759 1 525 . 1 . 1 113 113 ARG H H 1 8.102 . . . . . . . . 498 R HN . 50759 1 526 . 1 . 1 113 113 ARG C C 13 176.008 . . . . . . . . 498 R C . 50759 1 527 . 1 . 1 113 113 ARG CA C 13 55.956 . . . . . . . . 498 R CA . 50759 1 528 . 1 . 1 113 113 ARG CB C 13 30.820 . . . . . . . . 498 R CB . 50759 1 529 . 1 . 1 113 113 ARG N N 15 120.510 . . . . . . . . 498 R N . 50759 1 530 . 1 . 1 114 114 LEU H H 1 8.355 . . . . . . . . 499 L HN . 50759 1 531 . 1 . 1 114 114 LEU C C 13 177.086 . . . . . . . . 499 L C . 50759 1 532 . 1 . 1 114 114 LEU CA C 13 54.862 . . . . . . . . 499 L CA . 50759 1 533 . 1 . 1 114 114 LEU CB C 13 42.021 . . . . . . . . 499 L CB . 50759 1 534 . 1 . 1 114 114 LEU N N 15 123.903 . . . . . . . . 499 L N . 50759 1 535 . 1 . 1 115 115 ILE H H 1 8.173 . . . . . . . . 500 I HN . 50759 1 536 . 1 . 1 115 115 ILE C C 13 176.480 . . . . . . . . 500 I C . 50759 1 537 . 1 . 1 115 115 ILE CA C 13 61.088 . . . . . . . . 500 I CA . 50759 1 538 . 1 . 1 115 115 ILE CB C 13 38.508 . . . . . . . . 500 I CB . 50759 1 539 . 1 . 1 115 115 ILE N N 15 122.690 . . . . . . . . 500 I N . 50759 1 540 . 1 . 1 116 116 GLY H H 1 8.450 . . . . . . . . 501 G HN . 50759 1 541 . 1 . 1 116 116 GLY C C 13 173.705 . . . . . . . . 501 G C . 50759 1 542 . 1 . 1 116 116 GLY CA C 13 44.880 . . . . . . . . 501 G CA . 50759 1 543 . 1 . 1 116 116 GLY N N 15 113.110 . . . . . . . . 501 G N . 50759 1 544 . 1 . 1 117 117 THR H H 1 8.103 . . . . . . . . 502 T HN . 50759 1 545 . 1 . 1 117 117 THR CA C 13 59.820 . . . . . . . . 502 T CA . 50759 1 546 . 1 . 1 117 117 THR CB C 13 69.695 . . . . . . . . 502 T CB . 50759 1 547 . 1 . 1 117 117 THR N N 15 116.362 . . . . . . . . 502 T N . 50759 1 548 . 1 . 1 118 118 PRO C C 13 177.576 . . . . . . . . 503 P C . 50759 1 549 . 1 . 1 118 118 PRO CA C 13 63.678 . . . . . . . . 503 P CA . 50759 1 550 . 1 . 1 118 118 PRO CB C 13 31.932 . . . . . . . . 503 P CB . 50759 1 551 . 1 . 1 119 119 GLY H H 1 8.547 . . . . . . . . 504 G HN . 50759 1 552 . 1 . 1 119 119 GLY C C 13 174.124 . . . . . . . . 504 G C . 50759 1 553 . 1 . 1 119 119 GLY CA C 13 45.212 . . . . . . . . 504 G CA . 50759 1 554 . 1 . 1 119 119 GLY N N 15 109.745 . . . . . . . . 504 G N . 50759 1 555 . 1 . 1 120 120 GLN H H 1 8.155 . . . . . . . . 505 Q HN . 50759 1 556 . 1 . 1 120 120 GLN C C 13 176.433 . . . . . . . . 505 Q C . 50759 1 557 . 1 . 1 120 120 GLN CA C 13 55.790 . . . . . . . . 505 Q CA . 50759 1 558 . 1 . 1 120 120 GLN CB C 13 29.479 . . . . . . . . 505 Q CB . 50759 1 559 . 1 . 1 120 120 GLN N N 15 119.512 . . . . . . . . 505 Q N . 50759 1 560 . 1 . 1 121 121 GLY H H 1 8.493 . . . . . . . . 506 G HN . 50759 1 561 . 1 . 1 121 121 GLY C C 13 174.062 . . . . . . . . 506 G C . 50759 1 562 . 1 . 1 121 121 GLY CA C 13 45.105 . . . . . . . . 506 G CA . 50759 1 563 . 1 . 1 121 121 GLY N N 15 110.354 . . . . . . . . 506 G N . 50759 1 564 . 1 . 1 122 122 ILE H H 1 8.083 . . . . . . . . 507 I HN . 50759 1 565 . 1 . 1 122 122 ILE C C 13 176.486 . . . . . . . . 507 I C . 50759 1 566 . 1 . 1 122 122 ILE CA C 13 61.217 . . . . . . . . 507 I CA . 50759 1 567 . 1 . 1 122 122 ILE CB C 13 38.498 . . . . . . . . 507 I CB . 50759 1 568 . 1 . 1 122 122 ILE N N 15 120.464 . . . . . . . . 507 I N . 50759 1 569 . 1 . 1 123 123 GLN H H 1 8.543 . . . . . . . . 508 Q HN . 50759 1 570 . 1 . 1 123 123 GLN C C 13 175.996 . . . . . . . . 508 Q C . 50759 1 571 . 1 . 1 123 123 GLN CA C 13 55.760 . . . . . . . . 508 Q CA . 50759 1 572 . 1 . 1 123 123 GLN CB C 13 29.374 . . . . . . . . 508 Q CB . 50759 1 573 . 1 . 1 123 123 GLN N N 15 124.709 . . . . . . . . 508 Q N . 50759 1 574 . 1 . 1 124 124 SER H H 1 8.394 . . . . . . . . 509 S HN . 50759 1 575 . 1 . 1 124 124 SER C C 13 174.895 . . . . . . . . 509 S C . 50759 1 576 . 1 . 1 124 124 SER CA C 13 58.369 . . . . . . . . 509 S CA . 50759 1 577 . 1 . 1 124 124 SER CB C 13 63.677 . . . . . . . . 509 S CB . 50759 1 578 . 1 . 1 124 124 SER N N 15 117.692 . . . . . . . . 509 S N . 50759 1 579 . 1 . 1 125 125 THR H H 1 8.203 . . . . . . . . 510 T HN . 50759 1 580 . 1 . 1 125 125 THR C C 13 174.726 . . . . . . . . 510 T C . 50759 1 581 . 1 . 1 125 125 THR CA C 13 62.801 . . . . . . . . 510 T CA . 50759 1 582 . 1 . 1 125 125 THR CB C 13 69.338 . . . . . . . . 510 T CB . 50759 1 583 . 1 . 1 125 125 THR N N 15 116.062 . . . . . . . . 510 T N . 50759 1 584 . 1 . 1 126 126 PTR H H 1 8.049 . . . . . . . . 511 Y HN . 50759 1 585 . 1 . 1 126 126 PTR C C 13 175.905 . . . . . . . . 511 Y C . 50759 1 586 . 1 . 1 126 126 PTR CA C 13 58.305 . . . . . . . . 511 Y CA . 50759 1 587 . 1 . 1 126 126 PTR CB C 13 38.501 . . . . . . . . 511 Y CB . 50759 1 588 . 1 . 1 126 126 PTR N N 15 121.513 . . . . . . . . 511 Y N . 50759 1 589 . 1 . 1 127 127 ALA H H 1 8.084 . . . . . . . . 512 A HN . 50759 1 590 . 1 . 1 127 127 ALA C C 13 177.785 . . . . . . . . 512 A C . 50759 1 591 . 1 . 1 127 127 ALA CA C 13 52.857 . . . . . . . . 512 A CA . 50759 1 592 . 1 . 1 127 127 ALA CB C 13 18.907 . . . . . . . . 512 A CB . 50759 1 593 . 1 . 1 127 127 ALA N N 15 124.349 . . . . . . . . 512 A N . 50759 1 594 . 1 . 1 128 128 LEU H H 1 8.019 . . . . . . . . 513 L HN . 50759 1 595 . 1 . 1 128 128 LEU C C 13 177.862 . . . . . . . . 513 L C . 50759 1 596 . 1 . 1 128 128 LEU CA C 13 55.529 . . . . . . . . 513 L CA . 50759 1 597 . 1 . 1 128 128 LEU CB C 13 42.055 . . . . . . . . 513 L CB . 50759 1 598 . 1 . 1 128 128 LEU N N 15 120.567 . . . . . . . . 513 L N . 50759 1 599 . 1 . 1 129 129 LEU H H 1 8.079 . . . . . . . . 514 L HN . 50759 1 600 . 1 . 1 129 129 LEU C C 13 177.605 . . . . . . . . 514 L C . 50759 1 601 . 1 . 1 129 129 LEU CA C 13 55.318 . . . . . . . . 514 L CA . 50759 1 602 . 1 . 1 129 129 LEU CB C 13 42.087 . . . . . . . . 514 L CB . 50759 1 603 . 1 . 1 129 129 LEU N N 15 122.264 . . . . . . . . 514 L N . 50759 1 604 . 1 . 1 130 130 ALA H H 1 8.159 . . . . . . . . 515 A HN . 50759 1 605 . 1 . 1 130 130 ALA C C 13 177.809 . . . . . . . . 515 A C . 50759 1 606 . 1 . 1 130 130 ALA CA C 13 52.934 . . . . . . . . 515 A CA . 50759 1 607 . 1 . 1 130 130 ALA CB C 13 18.801 . . . . . . . . 515 A CB . 50759 1 608 . 1 . 1 130 130 ALA N N 15 124.066 . . . . . . . . 515 A N . 50759 1 609 . 1 . 1 131 131 ASN H H 1 8.296 . . . . . . . . 516 N HN . 50759 1 610 . 1 . 1 131 131 ASN C C 13 175.547 . . . . . . . . 516 N C . 50759 1 611 . 1 . 1 131 131 ASN CA C 13 53.135 . . . . . . . . 516 N CA . 50759 1 612 . 1 . 1 131 131 ASN CB C 13 38.654 . . . . . . . . 516 N CB . 50759 1 613 . 1 . 1 131 131 ASN N N 15 117.112 . . . . . . . . 516 N N . 50759 1 614 . 1 . 1 132 132 SER H H 1 8.215 . . . . . . . . 517 S HN . 50759 1 615 . 1 . 1 132 132 SER C C 13 175.255 . . . . . . . . 517 S C . 50759 1 616 . 1 . 1 132 132 SER CA C 13 58.409 . . . . . . . . 517 S CA . 50759 1 617 . 1 . 1 132 132 SER CB C 13 63.767 . . . . . . . . 517 S CB . 50759 1 618 . 1 . 1 132 132 SER N N 15 115.838 . . . . . . . . 517 S N . 50759 1 619 . 1 . 1 133 133 GLY H H 1 8.452 . . . . . . . . 518 G HN . 50759 1 620 . 1 . 1 133 133 GLY C C 13 174.724 . . . . . . . . 518 G C . 50759 1 621 . 1 . 1 133 133 GLY CA C 13 45.532 . . . . . . . . 518 G CA . 50759 1 622 . 1 . 1 133 133 GLY N N 15 110.852 . . . . . . . . 518 G N . 50759 1 623 . 1 . 1 134 134 GLY H H 1 8.203 . . . . . . . . 519 G HN . 50759 1 624 . 1 . 1 134 134 GLY C C 13 174.000 . . . . . . . . 519 G C . 50759 1 625 . 1 . 1 134 134 GLY CA C 13 45.152 . . . . . . . . 519 G CA . 50759 1 626 . 1 . 1 134 134 GLY N N 15 108.608 . . . . . . . . 519 G N . 50759 1 627 . 1 . 1 135 135 LEU H H 1 8.062 . . . . . . . . 520 L HN . 50759 1 628 . 1 . 1 135 135 LEU C C 13 177.278 . . . . . . . . 520 L C . 50759 1 629 . 1 . 1 135 135 LEU CA C 13 55.189 . . . . . . . . 520 L CA . 50759 1 630 . 1 . 1 135 135 LEU CB C 13 42.333 . . . . . . . . 520 L CB . 50759 1 631 . 1 . 1 135 135 LEU N N 15 121.470 . . . . . . . . 520 L N . 50759 1 632 . 1 . 1 136 136 ARG H H 1 8.338 . . . . . . . . 521 R HN . 50759 1 633 . 1 . 1 136 136 ARG C C 13 176.096 . . . . . . . . 521 R C . 50759 1 634 . 1 . 1 136 136 ARG CA C 13 55.789 . . . . . . . . 521 R CA . 50759 1 635 . 1 . 1 136 136 ARG CB C 13 30.379 . . . . . . . . 521 R CB . 50759 1 636 . 1 . 1 136 136 ARG N N 15 121.974 . . . . . . . . 521 R N . 50759 1 637 . 1 . 1 137 137 LEU H H 1 8.255 . . . . . . . . 522 L HN . 50759 1 638 . 1 . 1 137 137 LEU C C 13 177.912 . . . . . . . . 522 L C . 50759 1 639 . 1 . 1 137 137 LEU CA C 13 55.349 . . . . . . . . 522 L CA . 50759 1 640 . 1 . 1 137 137 LEU CB C 13 42.178 . . . . . . . . 522 L CB . 50759 1 641 . 1 . 1 137 137 LEU N N 15 123.326 . . . . . . . . 522 L N . 50759 1 642 . 1 . 1 138 138 GLY H H 1 8.470 . . . . . . . . 523 G HN . 50759 1 643 . 1 . 1 138 138 GLY C C 13 174.434 . . . . . . . . 523 G C . 50759 1 644 . 1 . 1 138 138 GLY CA C 13 45.274 . . . . . . . . 523 G CA . 50759 1 645 . 1 . 1 138 138 GLY N N 15 109.866 . . . . . . . . 523 G N . 50759 1 646 . 1 . 1 139 139 MET H H 1 8.240 . . . . . . . . 524 M HN . 50759 1 647 . 1 . 1 139 139 MET C C 13 176.997 . . . . . . . . 524 M C . 50759 1 648 . 1 . 1 139 139 MET CA C 13 55.510 . . . . . . . . 524 M CA . 50759 1 649 . 1 . 1 139 139 MET CB C 13 32.589 . . . . . . . . 524 M CB . 50759 1 650 . 1 . 1 139 139 MET N N 15 119.604 . . . . . . . . 524 M N . 50759 1 651 . 1 . 1 140 140 GLY H H 1 8.538 . . . . . . . . 525 G HN . 50759 1 652 . 1 . 1 140 140 GLY C C 13 174.582 . . . . . . . . 525 G C . 50759 1 653 . 1 . 1 140 140 GLY CA C 13 45.329 . . . . . . . . 525 G CA . 50759 1 654 . 1 . 1 140 140 GLY N N 15 110.053 . . . . . . . . 525 G N . 50759 1 655 . 1 . 1 141 141 GLY H H 1 8.253 . . . . . . . . 526 G HN . 50759 1 656 . 1 . 1 141 141 GLY C C 13 174.142 . . . . . . . . 526 G C . 50759 1 657 . 1 . 1 141 141 GLY CA C 13 45.137 . . . . . . . . 526 G CA . 50759 1 658 . 1 . 1 141 141 GLY N N 15 108.618 . . . . . . . . 526 G N . 50759 1 659 . 1 . 1 142 142 LEU H H 1 8.169 . . . . . . . . 527 L HN . 50759 1 660 . 1 . 1 142 142 LEU C C 13 177.889 . . . . . . . . 527 L C . 50759 1 661 . 1 . 1 142 142 LEU CA C 13 55.221 . . . . . . . . 527 L CA . 50759 1 662 . 1 . 1 142 142 LEU CB C 13 42.372 . . . . . . . . 527 L CB . 50759 1 663 . 1 . 1 142 142 LEU N N 15 121.544 . . . . . . . . 527 L N . 50759 1 664 . 1 . 1 143 143 THR H H 1 8.230 . . . . . . . . 528 T HN . 50759 1 665 . 1 . 1 143 143 THR C C 13 174.682 . . . . . . . . 528 T C . 50759 1 666 . 1 . 1 143 143 THR CA C 13 61.514 . . . . . . . . 528 T CA . 50759 1 667 . 1 . 1 143 143 THR CB C 13 69.850 . . . . . . . . 528 T CB . 50759 1 668 . 1 . 1 143 143 THR N N 15 114.287 . . . . . . . . 528 T N . 50759 1 669 . 1 . 1 144 144 SER H H 1 8.364 . . . . . . . . 529 S HN . 50759 1 670 . 1 . 1 144 144 SER C C 13 175.019 . . . . . . . . 529 S C . 50759 1 671 . 1 . 1 144 144 SER CA C 13 58.429 . . . . . . . . 529 S CA . 50759 1 672 . 1 . 1 144 144 SER CB C 13 63.735 . . . . . . . . 529 S CB . 50759 1 673 . 1 . 1 144 144 SER N N 15 117.885 . . . . . . . . 529 S N . 50759 1 674 . 1 . 1 145 145 GLY H H 1 8.493 . . . . . . . . 530 G HN . 50759 1 675 . 1 . 1 145 145 GLY C C 13 174.664 . . . . . . . . 530 G C . 50759 1 676 . 1 . 1 145 145 GLY CA C 13 45.321 . . . . . . . . 530 G CA . 50759 1 677 . 1 . 1 145 145 GLY N N 15 111.019 . . . . . . . . 530 G N . 50759 1 678 . 1 . 1 146 146 GLY H H 1 8.269 . . . . . . . . 531 G HN . 50759 1 679 . 1 . 1 146 146 GLY C C 13 174.272 . . . . . . . . 531 G C . 50759 1 680 . 1 . 1 146 146 GLY CA C 13 45.122 . . . . . . . . 531 G CA . 50759 1 681 . 1 . 1 146 146 GLY N N 15 108.838 . . . . . . . . 531 G N . 50759 1 682 . 1 . 1 147 147 GLU H H 1 8.416 . . . . . . . . 532 E HN . 50759 1 683 . 1 . 1 147 147 GLU C C 13 176.604 . . . . . . . . 532 E C . 50759 1 684 . 1 . 1 147 147 GLU CA C 13 56.529 . . . . . . . . 532 E CA . 50759 1 685 . 1 . 1 147 147 GLU CB C 13 29.754 . . . . . . . . 532 E CB . 50759 1 686 . 1 . 1 147 147 GLU N N 15 120.614 . . . . . . . . 532 E N . 50759 1 687 . 1 . 1 148 148 SER H H 1 8.391 . . . . . . . . 533 S HN . 50759 1 688 . 1 . 1 148 148 SER C C 13 174.210 . . . . . . . . 533 S C . 50759 1 689 . 1 . 1 148 148 SER CA C 13 58.368 . . . . . . . . 533 S CA . 50759 1 690 . 1 . 1 148 148 SER CB C 13 63.730 . . . . . . . . 533 S CB . 50759 1 691 . 1 . 1 148 148 SER N N 15 116.857 . . . . . . . . 533 S N . 50759 1 692 . 1 . 1 149 149 ALA H H 1 8.323 . . . . . . . . 534 A HN . 50759 1 693 . 1 . 1 149 149 ALA C C 13 177.735 . . . . . . . . 534 A C . 50759 1 694 . 1 . 1 149 149 ALA CA C 13 52.502 . . . . . . . . 534 A CA . 50759 1 695 . 1 . 1 149 149 ALA CB C 13 19.122 . . . . . . . . 534 A CB . 50759 1 696 . 1 . 1 149 149 ALA N N 15 126.260 . . . . . . . . 534 A N . 50759 1 697 . 1 . 1 150 150 VAL H H 1 8.094 . . . . . . . . 535 V HN . 50759 1 698 . 1 . 1 150 150 VAL C C 13 176.277 . . . . . . . . 535 V C . 50759 1 699 . 1 . 1 150 150 VAL CA C 13 62.227 . . . . . . . . 535 V CA . 50759 1 700 . 1 . 1 150 150 VAL CB C 13 32.695 . . . . . . . . 535 V CB . 50759 1 701 . 1 . 1 150 150 VAL N N 15 119.184 . . . . . . . . 535 V N . 50759 1 702 . 1 . 1 151 151 SER H H 1 8.377 . . . . . . . . 536 S HN . 50759 1 703 . 1 . 1 151 151 SER C C 13 174.591 . . . . . . . . 536 S C . 50759 1 704 . 1 . 1 151 151 SER CA C 13 58.157 . . . . . . . . 536 S CA . 50759 1 705 . 1 . 1 151 151 SER CB C 13 63.775 . . . . . . . . 536 S CB . 50759 1 706 . 1 . 1 151 151 SER N N 15 119.587 . . . . . . . . 536 S N . 50759 1 707 . 1 . 1 152 152 SER H H 1 8.393 . . . . . . . . 537 S HN . 50759 1 708 . 1 . 1 152 152 SER C C 13 174.579 . . . . . . . . 537 S C . 50759 1 709 . 1 . 1 152 152 SER CA C 13 58.333 . . . . . . . . 537 S CA . 50759 1 710 . 1 . 1 152 152 SER CB C 13 63.696 . . . . . . . . 537 S CB . 50759 1 711 . 1 . 1 152 152 SER N N 15 118.500 . . . . . . . . 537 S N . 50759 1 712 . 1 . 1 153 153 VAL H H 1 8.098 . . . . . . . . 538 V HN . 50759 1 713 . 1 . 1 153 153 VAL C C 13 175.884 . . . . . . . . 538 V C . 50759 1 714 . 1 . 1 153 153 VAL CA C 13 62.542 . . . . . . . . 538 V CA . 50759 1 715 . 1 . 1 153 153 VAL CB C 13 32.012 . . . . . . . . 538 V CB . 50759 1 716 . 1 . 1 153 153 VAL N N 15 121.397 . . . . . . . . 538 V N . 50759 1 717 . 1 . 1 154 154 ASN H H 1 8.402 . . . . . . . . 539 N HN . 50759 1 718 . 1 . 1 154 154 ASN C C 13 174.502 . . . . . . . . 539 N C . 50759 1 719 . 1 . 1 154 154 ASN CA C 13 53.004 . . . . . . . . 539 N CA . 50759 1 720 . 1 . 1 154 154 ASN CB C 13 38.833 . . . . . . . . 539 N CB . 50759 1 721 . 1 . 1 154 154 ASN N N 15 122.051 . . . . . . . . 539 N N . 50759 1 722 . 1 . 1 155 155 ALA H H 1 8.154 . . . . . . . . 540 A HN . 50759 1 723 . 1 . 1 155 155 ALA C C 13 176.888 . . . . . . . . 540 A C . 50759 1 724 . 1 . 1 155 155 ALA CA C 13 52.027 . . . . . . . . 540 A CA . 50759 1 725 . 1 . 1 155 155 ALA CB C 13 19.183 . . . . . . . . 540 A CB . 50759 1 726 . 1 . 1 155 155 ALA N N 15 124.740 . . . . . . . . 540 A N . 50759 1 727 . 1 . 1 156 156 ALA H H 1 8.270 . . . . . . . . 541 A HN . 50759 1 728 . 1 . 1 156 156 ALA CA C 13 50.305 . . . . . . . . 541 A CA . 50759 1 729 . 1 . 1 156 156 ALA CB C 13 17.899 . . . . . . . . 541 A CB . 50759 1 730 . 1 . 1 156 156 ALA N N 15 125.106 . . . . . . . . 541 A N . 50759 1 731 . 1 . 1 157 157 PRO C C 13 176.773 . . . . . . . . 542 P C . 50759 1 732 . 1 . 1 157 157 PRO CA C 13 63.031 . . . . . . . . 542 P CA . 50759 1 733 . 1 . 1 157 157 PRO CB C 13 31.896 . . . . . . . . 542 P CB . 50759 1 734 . 1 . 1 158 158 THR H H 1 8.357 . . . . . . . . 543 T HN . 50759 1 735 . 1 . 1 158 158 THR CA C 13 59.749 . . . . . . . . 543 T CA . 50759 1 736 . 1 . 1 158 158 THR CB C 13 69.682 . . . . . . . . 543 T CB . 50759 1 737 . 1 . 1 158 158 THR N N 15 117.589 . . . . . . . . 543 T N . 50759 1 738 . 1 . 1 159 159 PRO C C 13 177.032 . . . . . . . . 544 P C . 50759 1 739 . 1 . 1 159 159 PRO CA C 13 63.198 . . . . . . . . 544 P CA . 50759 1 740 . 1 . 1 159 159 PRO CB C 13 32.170 . . . . . . . . 544 P CB . 50759 1 741 . 1 . 1 160 160 GLY H H 1 8.277 . . . . . . . . 545 G HN . 50759 1 742 . 1 . 1 160 160 GLY CA C 13 44.337 . . . . . . . . 545 G CA . 50759 1 743 . 1 . 1 160 160 GLY N N 15 109.626 . . . . . . . . 545 G N . 50759 1 744 . 1 . 1 161 161 PRO C C 13 176.911 . . . . . . . . 546 P C . 50759 1 745 . 1 . 1 161 161 PRO CA C 13 63.107 . . . . . . . . 546 P CA . 50759 1 746 . 1 . 1 161 161 PRO CB C 13 31.897 . . . . . . . . 546 P CB . 50759 1 747 . 1 . 1 162 162 VAL H H 1 8.238 . . . . . . . . 547 V HN . 50759 1 748 . 1 . 1 162 162 VAL C C 13 175.978 . . . . . . . . 547 V C . 50759 1 749 . 1 . 1 162 162 VAL CA C 13 62.596 . . . . . . . . 547 V CA . 50759 1 750 . 1 . 1 162 162 VAL CB C 13 32.277 . . . . . . . . 547 V CB . 50759 1 751 . 1 . 1 162 162 VAL N N 15 121.064 . . . . . . . . 547 V N . 50759 1 752 . 1 . 1 163 163 ARG H H 1 8.294 . . . . . . . . 548 R HN . 50759 1 753 . 1 . 1 163 163 ARG C C 13 175.403 . . . . . . . . 548 R C . 50759 1 754 . 1 . 1 163 163 ARG CA C 13 55.583 . . . . . . . . 548 R CA . 50759 1 755 . 1 . 1 163 163 ARG CB C 13 30.880 . . . . . . . . 548 R CB . 50759 1 756 . 1 . 1 163 163 ARG N N 15 125.465 . . . . . . . . 548 R N . 50759 1 757 . 1 . 1 164 164 PHE H H 1 8.273 . . . . . . . . 549 F HN . 50759 1 758 . 1 . 1 164 164 PHE C C 13 175.196 . . . . . . . . 549 F C . 50759 1 759 . 1 . 1 164 164 PHE CA C 13 57.548 . . . . . . . . 549 F CA . 50759 1 760 . 1 . 1 164 164 PHE CB C 13 39.646 . . . . . . . . 549 F CB . 50759 1 761 . 1 . 1 164 164 PHE N N 15 122.558 . . . . . . . . 549 F N . 50759 1 762 . 1 . 1 165 165 VAL H H 1 7.953 . . . . . . . . 550 V HN . 50759 1 763 . 1 . 1 165 165 VAL C C 13 175.157 . . . . . . . . 550 V C . 50759 1 764 . 1 . 1 165 165 VAL CA C 13 61.997 . . . . . . . . 550 V CA . 50759 1 765 . 1 . 1 165 165 VAL CB C 13 32.970 . . . . . . . . 550 V CB . 50759 1 766 . 1 . 1 165 165 VAL N N 15 122.990 . . . . . . . . 550 V N . 50759 1 767 . 1 . 1 166 166 TRP H H 1 8.151 . . . . . . . . 551 W HN . 50759 1 768 . 1 . 1 166 166 TRP C C 13 176.091 . . . . . . . . 551 W C . 50759 1 769 . 1 . 1 166 166 TRP CA C 13 57.066 . . . . . . . . 551 W CA . 50759 1 770 . 1 . 1 166 166 TRP CB C 13 29.582 . . . . . . . . 551 W CB . 50759 1 771 . 1 . 1 166 166 TRP N N 15 125.130 . . . . . . . . 551 W N . 50759 1 772 . 1 . 1 167 167 SER H H 1 8.017 . . . . . . . . 552 S HN . 50759 1 773 . 1 . 1 167 167 SER C C 13 173.327 . . . . . . . . 552 S C . 50759 1 774 . 1 . 1 167 167 SER CA C 13 57.918 . . . . . . . . 552 S CA . 50759 1 775 . 1 . 1 167 167 SER CB C 13 63.887 . . . . . . . . 552 S CB . 50759 1 776 . 1 . 1 167 167 SER N N 15 117.549 . . . . . . . . 552 S N . 50759 1 777 . 1 . 1 168 168 HIS H H 1 8.191 . . . . . . . . 553 H HN . 50759 1 778 . 1 . 1 168 168 HIS CA C 13 53.222 . . . . . . . . 553 H CA . 50759 1 779 . 1 . 1 168 168 HIS CB C 13 28.354 . . . . . . . . 553 H CB . 50759 1 780 . 1 . 1 168 168 HIS N N 15 120.254 . . . . . . . . 553 H N . 50759 1 781 . 1 . 1 169 169 PRO C C 13 176.808 . . . . . . . . 554 P C . 50759 1 782 . 1 . 1 169 169 PRO CA C 13 63.683 . . . . . . . . 554 P CA . 50759 1 783 . 1 . 1 169 169 PRO CB C 13 32.011 . . . . . . . . 554 P CB . 50759 1 784 . 1 . 1 170 170 GLN H H 1 8.559 . . . . . . . . 555 Q HN . 50759 1 785 . 1 . 1 170 170 GLN C C 13 175.527 . . . . . . . . 555 Q C . 50759 1 786 . 1 . 1 170 170 GLN CA C 13 56.254 . . . . . . . . 555 Q CA . 50759 1 787 . 1 . 1 170 170 GLN CB C 13 29.684 . . . . . . . . 555 Q CB . 50759 1 788 . 1 . 1 170 170 GLN N N 15 120.892 . . . . . . . . 555 Q N . 50759 1 789 . 1 . 1 171 171 PHE H H 1 8.206 . . . . . . . . 556 F HN . 50759 1 790 . 1 . 1 171 171 PHE C C 13 175.344 . . . . . . . . 556 F C . 50759 1 791 . 1 . 1 171 171 PHE CA C 13 57.290 . . . . . . . . 556 F CA . 50759 1 792 . 1 . 1 171 171 PHE CB C 13 39.515 . . . . . . . . 556 F CB . 50759 1 793 . 1 . 1 171 171 PHE N N 15 120.626 . . . . . . . . 556 F N . 50759 1 794 . 1 . 1 172 172 GLU H H 1 8.280 . . . . . . . . 557 E HN . 50759 1 795 . 1 . 1 172 172 GLU C C 13 175.013 . . . . . . . . 557 E C . 50759 1 796 . 1 . 1 172 172 GLU CA C 13 56.082 . . . . . . . . 557 E CA . 50759 1 797 . 1 . 1 172 172 GLU CB C 13 30.125 . . . . . . . . 557 E CB . 50759 1 798 . 1 . 1 172 172 GLU N N 15 122.806 . . . . . . . . 557 E N . 50759 1 799 . 1 . 1 173 173 LYS H H 1 7.962 . . . . . . . . 558 K HN . 50759 1 800 . 1 . 1 173 173 LYS CA C 13 57.619 . . . . . . . . 558 K CA . 50759 1 801 . 1 . 1 173 173 LYS CB C 13 33.458 . . . . . . . . 558 K CB . 50759 1 802 . 1 . 1 173 173 LYS N N 15 127.500 . . . . . . . . 558 K N . 50759 1 stop_ save_