data_51892 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51892 _Entry.Title ; 1H, 15N and 13C backbone assignments for human PARP-1 BRCT domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-31 _Entry.Accession_date 2023-03-31 _Entry.Last_release_date 2023-03-31 _Entry.Original_release_date 2023-03-31 _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 '1H, 15N and 13C backbone assignments for human PARP-1 BRCT domain' _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 Ji-Chun Yang . . . '0000 0003 1933 5372' 51892 2 Wing-Fung Wu . . . . 51892 3 David Neuhaus . . . 0000-0002-8561-7485 51892 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51892 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 221 51892 '15N chemical shifts' 138 51892 '1H chemical shifts' 244 51892 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-09-06 2023-03-31 update BMRB 'update entry citation' 51892 1 . . 2023-06-19 2023-03-31 original author 'original release' 51892 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25889 '1H, 13C and 15N chemical shift assignments for PARP-1 F1F2 domains' 51892 BMRB 25892 '1H, 13C and 15N chemical shift assignments for PARP-1 F1F2F3 domains' 51892 BMRB 25895 '1H, 13C and 15N chemical shift backbone assignments for PARP-1 WGR domain' 51892 BMRB 50461 '1H and 15N chemical shift backbone assignments for PARP-1 CAT domain' 51892 BMRB 51893 '1H and 15N partial assignments for human full-length PARP-1 protein free form' 51892 BMRB 51894 '1H and 15N partial assignments for human full-length PARP-1 protein DNA-bound' 51892 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51892 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37326024 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Updated protein domain annotation of the PARP protein family sheds new light on biological function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 51 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 8217 _Citation.Page_last 8236 _Citation.Year 2023 _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 Marcin Suskiewicz M. J. . . 51892 1 2 Deeksha Munnur D. . . . 51892 1 3 Oyvind Stromland O. . . . 51892 1 4 Ji-Chun Yang J. C. . . 51892 1 5 Laura Easton L. E. . . 51892 1 6 Chatrin Chatrin C. . . . 51892 1 7 Kang Zhu K. . . . 51892 1 8 Domagoj Baretic D. . . . 51892 1 9 Stephane Goffinont S. . . . 51892 1 10 Marion Schuller M. . . . 51892 1 11 Wing-Fung Wu W. F. . . 51892 1 12 Jonathan Elkins J. M. . . 51892 1 13 Dragana Ahel D. . . . 51892 1 14 Sumana Sanyal S. . . . 51892 1 15 David Neuhaus D. . . . 51892 1 16 Ivan Ahel I. . . . 51892 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51892 _Assembly.ID 1 _Assembly.Name 'PARP1 BRCT domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PARP1 BRCT domain' 1 $entity_1 . . yes native no no . . . 51892 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51892 _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 ; GNSSASADKPLSNMKILTLG KLSRNKDEVKAMIEKLGGKL TGTANKASLCISTKKEVEKM NKKMEEVKEANIRVVSEDFL QDVSASTKSLQELFLAHILS PWGAEVKAEPVEVVAPRGKS GAALSKKSKGQVKEEGINKS EKRMKL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first three residues Gly-Asn-Ser as shown above are a cloning artefact. The native sequence of PARP-1 BRCT starts at Ser 383 and runs to Leu 525. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 146 _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_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 1 380 GLY . 51892 1 2 381 ASN . 51892 1 3 382 SER . 51892 1 4 383 SER . 51892 1 5 384 ALA . 51892 1 6 385 SER . 51892 1 7 386 ALA . 51892 1 8 387 ASP . 51892 1 9 388 LYS . 51892 1 10 389 PRO . 51892 1 11 390 LEU . 51892 1 12 391 SER . 51892 1 13 392 ASN . 51892 1 14 393 MET . 51892 1 15 394 LYS . 51892 1 16 395 ILE . 51892 1 17 396 LEU . 51892 1 18 397 THR . 51892 1 19 398 LEU . 51892 1 20 399 GLY . 51892 1 21 400 LYS . 51892 1 22 401 LEU . 51892 1 23 402 SER . 51892 1 24 403 ARG . 51892 1 25 404 ASN . 51892 1 26 405 LYS . 51892 1 27 406 ASP . 51892 1 28 407 GLU . 51892 1 29 408 VAL . 51892 1 30 409 LYS . 51892 1 31 410 ALA . 51892 1 32 411 MET . 51892 1 33 412 ILE . 51892 1 34 413 GLU . 51892 1 35 414 LYS . 51892 1 36 415 LEU . 51892 1 37 416 GLY . 51892 1 38 417 GLY . 51892 1 39 418 LYS . 51892 1 40 419 LEU . 51892 1 41 420 THR . 51892 1 42 421 GLY . 51892 1 43 422 THR . 51892 1 44 423 ALA . 51892 1 45 424 ASN . 51892 1 46 425 LYS . 51892 1 47 426 ALA . 51892 1 48 427 SER . 51892 1 49 428 LEU . 51892 1 50 429 CYS . 51892 1 51 430 ILE . 51892 1 52 431 SER . 51892 1 53 432 THR . 51892 1 54 433 LYS . 51892 1 55 434 LYS . 51892 1 56 435 GLU . 51892 1 57 436 VAL . 51892 1 58 437 GLU . 51892 1 59 438 LYS . 51892 1 60 439 MET . 51892 1 61 440 ASN . 51892 1 62 441 LYS . 51892 1 63 442 LYS . 51892 1 64 443 MET . 51892 1 65 444 GLU . 51892 1 66 445 GLU . 51892 1 67 446 VAL . 51892 1 68 447 LYS . 51892 1 69 448 GLU . 51892 1 70 449 ALA . 51892 1 71 450 ASN . 51892 1 72 451 ILE . 51892 1 73 452 ARG . 51892 1 74 453 VAL . 51892 1 75 454 VAL . 51892 1 76 455 SER . 51892 1 77 456 GLU . 51892 1 78 457 ASP . 51892 1 79 458 PHE . 51892 1 80 459 LEU . 51892 1 81 460 GLN . 51892 1 82 461 ASP . 51892 1 83 462 VAL . 51892 1 84 463 SER . 51892 1 85 464 ALA . 51892 1 86 465 SER . 51892 1 87 466 THR . 51892 1 88 467 LYS . 51892 1 89 468 SER . 51892 1 90 469 LEU . 51892 1 91 470 GLN . 51892 1 92 471 GLU . 51892 1 93 472 LEU . 51892 1 94 473 PHE . 51892 1 95 474 LEU . 51892 1 96 475 ALA . 51892 1 97 476 HIS . 51892 1 98 477 ILE . 51892 1 99 478 LEU . 51892 1 100 479 SER . 51892 1 101 480 PRO . 51892 1 102 481 TRP . 51892 1 103 482 GLY . 51892 1 104 483 ALA . 51892 1 105 484 GLU . 51892 1 106 485 VAL . 51892 1 107 486 LYS . 51892 1 108 487 ALA . 51892 1 109 488 GLU . 51892 1 110 489 PRO . 51892 1 111 490 VAL . 51892 1 112 491 GLU . 51892 1 113 492 VAL . 51892 1 114 493 VAL . 51892 1 115 494 ALA . 51892 1 116 495 PRO . 51892 1 117 496 ARG . 51892 1 118 497 GLY . 51892 1 119 498 LYS . 51892 1 120 499 SER . 51892 1 121 500 GLY . 51892 1 122 501 ALA . 51892 1 123 502 ALA . 51892 1 124 503 LEU . 51892 1 125 504 SER . 51892 1 126 505 LYS . 51892 1 127 506 LYS . 51892 1 128 507 SER . 51892 1 129 508 LYS . 51892 1 130 509 GLY . 51892 1 131 510 GLN . 51892 1 132 511 VAL . 51892 1 133 512 LYS . 51892 1 134 513 GLU . 51892 1 135 514 GLU . 51892 1 136 515 GLY . 51892 1 137 516 ILE . 51892 1 138 517 ASN . 51892 1 139 518 LYS . 51892 1 140 519 SER . 51892 1 141 520 GLU . 51892 1 142 521 LYS . 51892 1 143 522 ARG . 51892 1 144 523 MET . 51892 1 145 524 LYS . 51892 1 146 525 LEU . 51892 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 51892 1 . ASN 2 2 51892 1 . SER 3 3 51892 1 . SER 4 4 51892 1 . ALA 5 5 51892 1 . SER 6 6 51892 1 . ALA 7 7 51892 1 . ASP 8 8 51892 1 . LYS 9 9 51892 1 . PRO 10 10 51892 1 . LEU 11 11 51892 1 . SER 12 12 51892 1 . ASN 13 13 51892 1 . MET 14 14 51892 1 . LYS 15 15 51892 1 . ILE 16 16 51892 1 . LEU 17 17 51892 1 . THR 18 18 51892 1 . LEU 19 19 51892 1 . GLY 20 20 51892 1 . LYS 21 21 51892 1 . LEU 22 22 51892 1 . SER 23 23 51892 1 . ARG 24 24 51892 1 . ASN 25 25 51892 1 . LYS 26 26 51892 1 . ASP 27 27 51892 1 . GLU 28 28 51892 1 . VAL 29 29 51892 1 . LYS 30 30 51892 1 . ALA 31 31 51892 1 . MET 32 32 51892 1 . ILE 33 33 51892 1 . GLU 34 34 51892 1 . LYS 35 35 51892 1 . LEU 36 36 51892 1 . GLY 37 37 51892 1 . GLY 38 38 51892 1 . LYS 39 39 51892 1 . LEU 40 40 51892 1 . THR 41 41 51892 1 . GLY 42 42 51892 1 . THR 43 43 51892 1 . ALA 44 44 51892 1 . ASN 45 45 51892 1 . LYS 46 46 51892 1 . ALA 47 47 51892 1 . SER 48 48 51892 1 . LEU 49 49 51892 1 . CYS 50 50 51892 1 . ILE 51 51 51892 1 . SER 52 52 51892 1 . THR 53 53 51892 1 . LYS 54 54 51892 1 . LYS 55 55 51892 1 . GLU 56 56 51892 1 . VAL 57 57 51892 1 . GLU 58 58 51892 1 . LYS 59 59 51892 1 . MET 60 60 51892 1 . ASN 61 61 51892 1 . LYS 62 62 51892 1 . LYS 63 63 51892 1 . MET 64 64 51892 1 . GLU 65 65 51892 1 . GLU 66 66 51892 1 . VAL 67 67 51892 1 . LYS 68 68 51892 1 . GLU 69 69 51892 1 . ALA 70 70 51892 1 . ASN 71 71 51892 1 . ILE 72 72 51892 1 . ARG 73 73 51892 1 . VAL 74 74 51892 1 . VAL 75 75 51892 1 . SER 76 76 51892 1 . GLU 77 77 51892 1 . ASP 78 78 51892 1 . PHE 79 79 51892 1 . LEU 80 80 51892 1 . GLN 81 81 51892 1 . ASP 82 82 51892 1 . VAL 83 83 51892 1 . SER 84 84 51892 1 . ALA 85 85 51892 1 . SER 86 86 51892 1 . THR 87 87 51892 1 . LYS 88 88 51892 1 . SER 89 89 51892 1 . LEU 90 90 51892 1 . GLN 91 91 51892 1 . GLU 92 92 51892 1 . LEU 93 93 51892 1 . PHE 94 94 51892 1 . LEU 95 95 51892 1 . ALA 96 96 51892 1 . HIS 97 97 51892 1 . ILE 98 98 51892 1 . LEU 99 99 51892 1 . SER 100 100 51892 1 . PRO 101 101 51892 1 . TRP 102 102 51892 1 . GLY 103 103 51892 1 . ALA 104 104 51892 1 . GLU 105 105 51892 1 . VAL 106 106 51892 1 . LYS 107 107 51892 1 . ALA 108 108 51892 1 . GLU 109 109 51892 1 . PRO 110 110 51892 1 . VAL 111 111 51892 1 . GLU 112 112 51892 1 . VAL 113 113 51892 1 . VAL 114 114 51892 1 . ALA 115 115 51892 1 . PRO 116 116 51892 1 . ARG 117 117 51892 1 . GLY 118 118 51892 1 . LYS 119 119 51892 1 . SER 120 120 51892 1 . GLY 121 121 51892 1 . ALA 122 122 51892 1 . ALA 123 123 51892 1 . LEU 124 124 51892 1 . SER 125 125 51892 1 . LYS 126 126 51892 1 . LYS 127 127 51892 1 . SER 128 128 51892 1 . LYS 129 129 51892 1 . GLY 130 130 51892 1 . GLN 131 131 51892 1 . VAL 132 132 51892 1 . LYS 133 133 51892 1 . GLU 134 134 51892 1 . GLU 135 135 51892 1 . GLY 136 136 51892 1 . ILE 137 137 51892 1 . ASN 138 138 51892 1 . LYS 139 139 51892 1 . SER 140 140 51892 1 . GLU 141 141 51892 1 . LYS 142 142 51892 1 . ARG 143 143 51892 1 . MET 144 144 51892 1 . LYS 145 145 51892 1 . LEU 146 146 51892 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 51892 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51892 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 51892 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pET28a-lip . . ; The vector contains the sequence for N-terminally His6-tagged Geobacillus stearothermophilus di-hydrolipoamide acetyltransferase (UniProt P11961) lipoyl-binding domain, followed by a TEV cleavage site, followed by the sequence for PARP1(383-525). ; 51892 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51892 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample also contained 0.2xRoche EDTA-free Complete protease inhibitors' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PARP1 BRCT domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51892 1 2 TRIS [U-2H] . . . . . . 50 . . mM . . . . 51892 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 51892 1 4 'zinc sulfate' 'natural abundance' . . . . . . 0.1 . . mM . . . . 51892 1 5 DTT [U-2H] . . . . . . 4 . . mM . . . . 51892 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51892 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 51892 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2004 . M 51892 1 pH 7.0 . pH 51892 1 pressure 1 . atm 51892 1 temperature 298 . K 51892 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51892 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51892 1 processing . 51892 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51892 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51892 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 51892 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name DRX600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51892 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51892 1 2 '2D 1H-13C HSQC constant-time' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51892 1 3 '3D CBCANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51892 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51892 1 5 '3D HBHANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51892 1 6 '3D HBHA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51892 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51892 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_1 _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 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 51892 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 51892 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 51892 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 51892 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 15N and 13C backbone assignments for human PARP-1 BRCT domain' _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 51892 1 2 '2D 1H-13C HSQC constant-time' . . . 51892 1 3 '3D CBCANH' . . . 51892 1 4 '3D CBCA(CO)NH' . . . 51892 1 5 '3D HBHANH' . . . 51892 1 6 '3D HBHA(CO)NH' . . . 51892 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 2 $software_2 . . 51892 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 4 4 SER CA C 13 58.400 0.100 . 1 . . . . . 383 S CA . 51892 1 2 . 1 . 1 4 4 SER CB C 13 63.813 0.100 . 1 . . . . . 383 S CB . 51892 1 3 . 1 . 1 5 5 ALA H H 1 8.358 0.020 . 1 . . . . . 384 A HN . 51892 1 4 . 1 . 1 5 5 ALA CA C 13 52.712 0.100 . 1 . . . . . 384 A CA . 51892 1 5 . 1 . 1 5 5 ALA CB C 13 19.309 0.100 . 1 . . . . . 384 A CB . 51892 1 6 . 1 . 1 5 5 ALA N N 15 126.004 0.100 . 1 . . . . . 384 A N . 51892 1 7 . 1 . 1 6 6 SER H H 1 8.234 0.020 . 1 . . . . . 385 S HN . 51892 1 8 . 1 . 1 6 6 SER CA C 13 58.400 0.100 . 1 . . . . . 385 S CA . 51892 1 9 . 1 . 1 6 6 SER CB C 13 63.927 0.100 . 1 . . . . . 385 S CB . 51892 1 10 . 1 . 1 6 6 SER N N 15 114.782 0.100 . 1 . . . . . 385 S N . 51892 1 11 . 1 . 1 7 7 ALA H H 1 8.369 0.020 . 1 . . . . . 386 A HN . 51892 1 12 . 1 . 1 7 7 ALA CA C 13 52.916 0.100 . 1 . . . . . 386 A CA . 51892 1 13 . 1 . 1 7 7 ALA CB C 13 19.121 0.100 . 1 . . . . . 386 A CB . 51892 1 14 . 1 . 1 7 7 ALA N N 15 126.014 0.100 . 1 . . . . . 386 A N . 51892 1 15 . 1 . 1 8 8 ASP H H 1 8.319 0.020 . 1 . . . . . 387 D HN . 51892 1 16 . 1 . 1 8 8 ASP CA C 13 54.528 0.100 . 1 . . . . . 387 D CA . 51892 1 17 . 1 . 1 8 8 ASP CB C 13 40.962 0.100 . 1 . . . . . 387 D CB . 51892 1 18 . 1 . 1 8 8 ASP N N 15 118.001 0.100 . 1 . . . . . 387 D N . 51892 1 19 . 1 . 1 9 9 LYS H H 1 8.125 0.020 . 1 . . . . . 388 K HN . 51892 1 20 . 1 . 1 9 9 LYS N N 15 118.888 0.100 . 1 . . . . . 388 K N . 51892 1 21 . 1 . 1 10 10 PRO CA C 13 64.972 0.100 . 1 . . . . . 389 P CA . 51892 1 22 . 1 . 1 10 10 PRO CB C 13 32.505 0.100 . 1 . . . . . 389 P CB . 51892 1 23 . 1 . 1 11 11 LEU H H 1 8.109 0.020 . 1 . . . . . 390 L HN . 51892 1 24 . 1 . 1 11 11 LEU CA C 13 52.797 0.100 . 1 . . . . . 390 L CA . 51892 1 25 . 1 . 1 11 11 LEU CB C 13 39.404 0.100 . 1 . . . . . 390 L CB . 51892 1 26 . 1 . 1 11 11 LEU N N 15 113.492 0.100 . 1 . . . . . 390 L N . 51892 1 27 . 1 . 1 12 12 SER H H 1 7.354 0.020 . 1 . . . . . 391 S HN . 51892 1 28 . 1 . 1 12 12 SER CA C 13 60.797 0.100 . 1 . . . . . 391 S CA . 51892 1 29 . 1 . 1 12 12 SER CB C 13 63.811 0.100 . 1 . . . . . 391 S CB . 51892 1 30 . 1 . 1 12 12 SER N N 15 112.959 0.100 . 1 . . . . . 391 S N . 51892 1 31 . 1 . 1 13 13 ASN H H 1 8.586 0.020 . 1 . . . . . 392 N HN . 51892 1 32 . 1 . 1 13 13 ASN CA C 13 55.440 0.100 . 1 . . . . . 392 N CA . 51892 1 33 . 1 . 1 13 13 ASN CB C 13 37.842 0.100 . 1 . . . . . 392 N CB . 51892 1 34 . 1 . 1 13 13 ASN N N 15 116.959 0.100 . 1 . . . . . 392 N N . 51892 1 35 . 1 . 1 14 14 MET H H 1 8.247 0.020 . 1 . . . . . 393 M HN . 51892 1 36 . 1 . 1 14 14 MET CA C 13 56.302 0.100 . 1 . . . . . 393 M CA . 51892 1 37 . 1 . 1 14 14 MET CB C 13 35.063 0.100 . 1 . . . . . 393 M CB . 51892 1 38 . 1 . 1 14 14 MET N N 15 117.849 0.100 . 1 . . . . . 393 M N . 51892 1 39 . 1 . 1 15 15 LYS H H 1 8.418 0.020 . 1 . . . . . 394 K HN . 51892 1 40 . 1 . 1 15 15 LYS CA C 13 54.706 0.100 . 1 . . . . . 394 K CA . 51892 1 41 . 1 . 1 15 15 LYS CB C 13 33.751 0.100 . 1 . . . . . 394 K CB . 51892 1 42 . 1 . 1 15 15 LYS N N 15 122.207 0.100 . 1 . . . . . 394 K N . 51892 1 43 . 1 . 1 16 16 ILE H H 1 9.470 0.020 . 1 . . . . . 395 I HN . 51892 1 44 . 1 . 1 16 16 ILE CA C 13 59.790 0.100 . 1 . . . . . 395 I CA . 51892 1 45 . 1 . 1 16 16 ILE CB C 13 40.050 0.100 . 1 . . . . . 395 I CB . 51892 1 46 . 1 . 1 16 16 ILE N N 15 125.507 0.100 . 1 . . . . . 395 I N . 51892 1 47 . 1 . 1 17 17 LEU H H 1 8.327 0.020 . 1 . . . . . 396 L HN . 51892 1 48 . 1 . 1 17 17 LEU CA C 13 52.967 0.100 . 1 . . . . . 396 L CA . 51892 1 49 . 1 . 1 17 17 LEU CB C 13 46.603 0.100 . 1 . . . . . 396 L CB . 51892 1 50 . 1 . 1 17 17 LEU N N 15 129.620 0.100 . 1 . . . . . 396 L N . 51892 1 51 . 1 . 1 18 18 THR H H 1 8.833 0.020 . 1 . . . . . 397 T HN . 51892 1 52 . 1 . 1 18 18 THR CA C 13 59.395 0.100 . 1 . . . . . 397 T CA . 51892 1 53 . 1 . 1 18 18 THR CB C 13 69.993 0.100 . 1 . . . . . 397 T CB . 51892 1 54 . 1 . 1 18 18 THR N N 15 117.258 0.100 . 1 . . . . . 397 T N . 51892 1 55 . 1 . 1 19 19 LEU H H 1 8.212 0.020 . 1 . . . . . 398 L HN . 51892 1 56 . 1 . 1 19 19 LEU CA C 13 54.377 0.100 . 1 . . . . . 398 L CA . 51892 1 57 . 1 . 1 19 19 LEU CB C 13 46.317 0.100 . 1 . . . . . 398 L CB . 51892 1 58 . 1 . 1 19 19 LEU N N 15 122.120 0.100 . 1 . . . . . 398 L N . 51892 1 59 . 1 . 1 20 20 GLY H H 1 8.787 0.020 . 1 . . . . . 399 G HN . 51892 1 60 . 1 . 1 20 20 GLY CA C 13 43.430 0.100 . 1 . . . . . 399 G CA . 51892 1 61 . 1 . 1 20 20 GLY N N 15 112.697 0.100 . 1 . . . . . 399 G N . 51892 1 62 . 1 . 1 21 21 LYS H H 1 8.366 0.020 . 1 . . . . . 400 K HN . 51892 1 63 . 1 . 1 21 21 LYS CA C 13 56.320 0.100 . 1 . . . . . 400 K CA . 51892 1 64 . 1 . 1 21 21 LYS CB C 13 32.228 0.100 . 1 . . . . . 400 K CB . 51892 1 65 . 1 . 1 21 21 LYS N N 15 120.007 0.100 . 1 . . . . . 400 K N . 51892 1 66 . 1 . 1 22 22 LEU H H 1 8.285 0.020 . 1 . . . . . 401 L HN . 51892 1 67 . 1 . 1 22 22 LEU CA C 13 53.604 0.100 . 1 . . . . . 401 L CA . 51892 1 68 . 1 . 1 22 22 LEU CB C 13 41.194 0.100 . 1 . . . . . 401 L CB . 51892 1 69 . 1 . 1 22 22 LEU N N 15 128.205 0.100 . 1 . . . . . 401 L N . 51892 1 70 . 1 . 1 23 23 SER H H 1 10.768 0.020 . 1 . . . . . 402 S HN . 51892 1 71 . 1 . 1 23 23 SER CA C 13 61.231 0.100 . 1 . . . . . 402 S CA . 51892 1 72 . 1 . 1 23 23 SER CB C 13 63.338 0.100 . 1 . . . . . 402 S CB . 51892 1 73 . 1 . 1 23 23 SER N N 15 119.847 0.100 . 1 . . . . . 402 S N . 51892 1 74 . 1 . 1 24 24 ARG H H 1 7.559 0.020 . 1 . . . . . 403 R HN . 51892 1 75 . 1 . 1 24 24 ARG CA C 13 54.303 0.100 . 1 . . . . . 403 R CA . 51892 1 76 . 1 . 1 24 24 ARG CB C 13 32.733 0.100 . 1 . . . . . 403 R CB . 51892 1 77 . 1 . 1 24 24 ARG N N 15 121.374 0.100 . 1 . . . . . 403 R N . 51892 1 78 . 1 . 1 25 25 ASN H H 1 8.754 0.020 . 1 . . . . . 404 N HN . 51892 1 79 . 1 . 1 25 25 ASN CA C 13 52.799 0.100 . 1 . . . . . 404 N CA . 51892 1 80 . 1 . 1 25 25 ASN CB C 13 38.967 0.100 . 1 . . . . . 404 N CB . 51892 1 81 . 1 . 1 25 25 ASN N N 15 118.858 0.100 . 1 . . . . . 404 N N . 51892 1 82 . 1 . 1 26 26 LYS H H 1 8.636 0.020 . 1 . . . . . 405 K HN . 51892 1 83 . 1 . 1 26 26 LYS CA C 13 60.055 0.100 . 1 . . . . . 405 K CA . 51892 1 84 . 1 . 1 26 26 LYS CB C 13 32.017 0.100 . 1 . . . . . 405 K CB . 51892 1 85 . 1 . 1 26 26 LYS N N 15 120.331 0.100 . 1 . . . . . 405 K N . 51892 1 86 . 1 . 1 27 27 ASP H H 1 8.319 0.020 . 1 . . . . . 406 D HN . 51892 1 87 . 1 . 1 27 27 ASP CA C 13 57.411 0.100 . 1 . . . . . 406 D CA . 51892 1 88 . 1 . 1 27 27 ASP CB C 13 40.015 0.100 . 1 . . . . . 406 D CB . 51892 1 89 . 1 . 1 27 27 ASP N N 15 119.632 0.100 . 1 . . . . . 406 D N . 51892 1 90 . 1 . 1 28 28 GLU H H 1 8.078 0.020 . 1 . . . . . 407 E HN . 51892 1 91 . 1 . 1 28 28 GLU CA C 13 58.970 0.100 . 1 . . . . . 407 E CA . 51892 1 92 . 1 . 1 28 28 GLU CB C 13 30.069 0.100 . 1 . . . . . 407 E CB . 51892 1 93 . 1 . 1 28 28 GLU N N 15 122.924 0.100 . 1 . . . . . 407 E N . 51892 1 94 . 1 . 1 29 29 VAL H H 1 8.335 0.020 . 1 . . . . . 408 V HN . 51892 1 95 . 1 . 1 29 29 VAL CA C 13 67.014 0.100 . 1 . . . . . 408 V CA . 51892 1 96 . 1 . 1 29 29 VAL CB C 13 31.676 0.100 . 1 . . . . . 408 V CB . 51892 1 97 . 1 . 1 29 29 VAL N N 15 120.910 0.100 . 1 . . . . . 408 V N . 51892 1 98 . 1 . 1 30 30 LYS H H 1 8.126 0.020 . 1 . . . . . 409 K HN . 51892 1 99 . 1 . 1 30 30 LYS CA C 13 60.547 0.100 . 1 . . . . . 409 K CA . 51892 1 100 . 1 . 1 30 30 LYS CB C 13 32.935 0.100 . 1 . . . . . 409 K CB . 51892 1 101 . 1 . 1 30 30 LYS N N 15 120.111 0.100 . 1 . . . . . 409 K N . 51892 1 102 . 1 . 1 31 31 ALA H H 1 7.741 0.020 . 1 . . . . . 410 A HN . 51892 1 103 . 1 . 1 31 31 ALA CA C 13 55.018 0.100 . 1 . . . . . 410 A CA . 51892 1 104 . 1 . 1 31 31 ALA CB C 13 17.996 0.100 . 1 . . . . . 410 A CB . 51892 1 105 . 1 . 1 31 31 ALA N N 15 118.663 0.100 . 1 . . . . . 410 A N . 51892 1 106 . 1 . 1 32 32 MET H H 1 8.041 0.020 . 1 . . . . . 411 M HN . 51892 1 107 . 1 . 1 32 32 MET CA C 13 59.087 0.100 . 1 . . . . . 411 M CA . 51892 1 108 . 1 . 1 32 32 MET CB C 13 33.606 0.100 . 1 . . . . . 411 M CB . 51892 1 109 . 1 . 1 32 32 MET N N 15 118.409 0.100 . 1 . . . . . 411 M N . 51892 1 110 . 1 . 1 33 33 ILE H H 1 8.281 0.020 . 1 . . . . . 412 I HN . 51892 1 111 . 1 . 1 33 33 ILE CA C 13 65.747 0.100 . 1 . . . . . 412 I CA . 51892 1 112 . 1 . 1 33 33 ILE CB C 13 37.775 0.100 . 1 . . . . . 412 I CB . 51892 1 113 . 1 . 1 33 33 ILE N N 15 118.230 0.100 . 1 . . . . . 412 I N . 51892 1 114 . 1 . 1 34 34 GLU H H 1 8.540 0.020 . 1 . . . . . 413 E HN . 51892 1 115 . 1 . 1 34 34 GLU CA C 13 58.931 0.100 . 1 . . . . . 413 E CA . 51892 1 116 . 1 . 1 34 34 GLU CB C 13 28.907 0.100 . 1 . . . . . 413 E CB . 51892 1 117 . 1 . 1 34 34 GLU N N 15 118.808 0.100 . 1 . . . . . 413 E N . 51892 1 118 . 1 . 1 35 35 LYS H H 1 8.323 0.020 . 1 . . . . . 414 K HN . 51892 1 119 . 1 . 1 35 35 LYS CA C 13 59.421 0.100 . 1 . . . . . 414 K CA . 51892 1 120 . 1 . 1 35 35 LYS CB C 13 32.065 0.100 . 1 . . . . . 414 K CB . 51892 1 121 . 1 . 1 35 35 LYS N N 15 123.498 0.100 . 1 . . . . . 414 K N . 51892 1 122 . 1 . 1 36 36 LEU H H 1 7.286 0.020 . 1 . . . . . 415 L HN . 51892 1 123 . 1 . 1 36 36 LEU CA C 13 54.534 0.100 . 1 . . . . . 415 L CA . 51892 1 124 . 1 . 1 36 36 LEU CB C 13 42.300 0.100 . 1 . . . . . 415 L CB . 51892 1 125 . 1 . 1 36 36 LEU N N 15 115.858 0.100 . 1 . . . . . 415 L N . 51892 1 126 . 1 . 1 37 37 GLY H H 1 7.925 0.020 . 1 . . . . . 416 G HN . 51892 1 127 . 1 . 1 37 37 GLY N N 15 106.713 0.100 . 1 . . . . . 416 G N . 51892 1 128 . 1 . 1 38 38 GLY H H 1 8.086 0.020 . 1 . . . . . 417 G HN . 51892 1 129 . 1 . 1 38 38 GLY CA C 13 44.506 0.100 . 1 . . . . . 417 G CA . 51892 1 130 . 1 . 1 38 38 GLY N N 15 108.102 0.100 . 1 . . . . . 417 G N . 51892 1 131 . 1 . 1 39 39 LYS H H 1 7.778 0.020 . 1 . . . . . 418 K HN . 51892 1 132 . 1 . 1 39 39 LYS CA C 13 54.314 0.100 . 1 . . . . . 418 K CA . 51892 1 133 . 1 . 1 39 39 LYS CB C 13 36.900 0.100 . 1 . . . . . 418 K CB . 51892 1 134 . 1 . 1 39 39 LYS N N 15 115.611 0.100 . 1 . . . . . 418 K N . 51892 1 135 . 1 . 1 40 40 LEU H H 1 9.297 0.020 . 1 . . . . . 419 L HN . 51892 1 136 . 1 . 1 40 40 LEU CA C 13 54.565 0.100 . 1 . . . . . 419 L CA . 51892 1 137 . 1 . 1 40 40 LEU CB C 13 43.401 0.100 . 1 . . . . . 419 L CB . 51892 1 138 . 1 . 1 40 40 LEU N N 15 124.537 0.100 . 1 . . . . . 419 L N . 51892 1 139 . 1 . 1 41 41 THR H H 1 8.450 0.020 . 1 . . . . . 420 T HN . 51892 1 140 . 1 . 1 41 41 THR N N 15 117.275 0.100 . 1 . . . . . 420 T N . 51892 1 141 . 1 . 1 42 42 GLY H H 1 8.279 0.020 . 1 . . . . . 421 G HN . 51892 1 142 . 1 . 1 42 42 GLY CA C 13 44.936 0.100 . 1 . . . . . 421 G CA . 51892 1 143 . 1 . 1 42 42 GLY N N 15 112.468 0.100 . 1 . . . . . 421 G N . 51892 1 144 . 1 . 1 43 43 THR H H 1 8.030 0.020 . 1 . . . . . 422 T HN . 51892 1 145 . 1 . 1 43 43 THR CA C 13 60.090 0.100 . 1 . . . . . 422 T CA . 51892 1 146 . 1 . 1 43 43 THR CB C 13 70.480 0.100 . 1 . . . . . 422 T CB . 51892 1 147 . 1 . 1 43 43 THR N N 15 117.066 0.100 . 1 . . . . . 422 T N . 51892 1 148 . 1 . 1 44 44 ALA H H 1 8.976 0.020 . 1 . . . . . 423 A HN . 51892 1 149 . 1 . 1 44 44 ALA CA C 13 55.438 0.100 . 1 . . . . . 423 A CA . 51892 1 150 . 1 . 1 44 44 ALA CB C 13 18.252 0.100 . 1 . . . . . 423 A CB . 51892 1 151 . 1 . 1 44 44 ALA N N 15 128.365 0.100 . 1 . . . . . 423 A N . 51892 1 152 . 1 . 1 45 45 ASN H H 1 8.217 0.020 . 1 . . . . . 424 N HN . 51892 1 153 . 1 . 1 45 45 ASN CA C 13 54.908 0.100 . 1 . . . . . 424 N CA . 51892 1 154 . 1 . 1 45 45 ASN CB C 13 37.582 0.100 . 1 . . . . . 424 N CB . 51892 1 155 . 1 . 1 45 45 ASN N N 15 111.176 0.100 . 1 . . . . . 424 N N . 51892 1 156 . 1 . 1 46 46 LYS H H 1 7.589 0.020 . 1 . . . . . 425 K HN . 51892 1 157 . 1 . 1 46 46 LYS CA C 13 55.334 0.100 . 1 . . . . . 425 K CA . 51892 1 158 . 1 . 1 46 46 LYS CB C 13 33.010 0.100 . 1 . . . . . 425 K CB . 51892 1 159 . 1 . 1 46 46 LYS N N 15 117.066 0.100 . 1 . . . . . 425 K N . 51892 1 160 . 1 . 1 47 47 ALA H H 1 7.538 0.020 . 1 . . . . . 426 A HN . 51892 1 161 . 1 . 1 47 47 ALA CA C 13 52.277 0.100 . 1 . . . . . 426 A CA . 51892 1 162 . 1 . 1 47 47 ALA CB C 13 20.408 0.100 . 1 . . . . . 426 A CB . 51892 1 163 . 1 . 1 47 47 ALA N N 15 122.005 0.100 . 1 . . . . . 426 A N . 51892 1 164 . 1 . 1 48 48 SER H H 1 9.639 0.020 . 1 . . . . . 427 S HN . 51892 1 165 . 1 . 1 48 48 SER CA C 13 59.068 0.100 . 1 . . . . . 427 S CA . 51892 1 166 . 1 . 1 48 48 SER CB C 13 64.190 0.100 . 1 . . . . . 427 S CB . 51892 1 167 . 1 . 1 48 48 SER N N 15 113.540 0.100 . 1 . . . . . 427 S N . 51892 1 168 . 1 . 1 49 49 LEU H H 1 7.721 0.020 . 1 . . . . . 428 L HN . 51892 1 169 . 1 . 1 49 49 LEU CA C 13 54.566 0.100 . 1 . . . . . 428 L CA . 51892 1 170 . 1 . 1 49 49 LEU CB C 13 46.167 0.100 . 1 . . . . . 428 L CB . 51892 1 171 . 1 . 1 49 49 LEU N N 15 118.770 0.100 . 1 . . . . . 428 L N . 51892 1 172 . 1 . 1 50 50 CYS H H 1 8.658 0.020 . 1 . . . . . 429 C HN . 51892 1 173 . 1 . 1 50 50 CYS CA C 13 54.966 0.100 . 1 . . . . . 429 C CA . 51892 1 174 . 1 . 1 50 50 CYS CB C 13 29.002 0.100 . 1 . . . . . 429 C CB . 51892 1 175 . 1 . 1 50 50 CYS N N 15 124.465 0.100 . 1 . . . . . 429 C N . 51892 1 176 . 1 . 1 51 51 ILE H H 1 9.037 0.020 . 1 . . . . . 430 I HN . 51892 1 177 . 1 . 1 51 51 ILE CA C 13 59.300 0.100 . 1 . . . . . 430 I CA . 51892 1 178 . 1 . 1 51 51 ILE CB C 13 38.608 0.100 . 1 . . . . . 430 I CB . 51892 1 179 . 1 . 1 51 51 ILE N N 15 129.565 0.100 . 1 . . . . . 430 I N . 51892 1 180 . 1 . 1 52 52 SER H H 1 8.340 0.020 . 1 . . . . . 431 S HN . 51892 1 181 . 1 . 1 52 52 SER CA C 13 55.792 0.100 . 1 . . . . . 431 S CA . 51892 1 182 . 1 . 1 52 52 SER CB C 13 65.158 0.100 . 1 . . . . . 431 S CB . 51892 1 183 . 1 . 1 52 52 SER N N 15 120.162 0.100 . 1 . . . . . 431 S N . 51892 1 184 . 1 . 1 53 53 THR H H 1 8.839 0.020 . 1 . . . . . 432 T HN . 51892 1 185 . 1 . 1 53 53 THR CA C 13 58.450 0.100 . 1 . . . . . 432 T CA . 51892 1 186 . 1 . 1 53 53 THR CB C 13 72.559 0.100 . 1 . . . . . 432 T CB . 51892 1 187 . 1 . 1 53 53 THR N N 15 107.772 0.100 . 1 . . . . . 432 T N . 51892 1 188 . 1 . 1 54 54 LYS H H 1 9.080 0.020 . 1 . . . . . 433 K HN . 51892 1 189 . 1 . 1 54 54 LYS CA C 13 59.909 0.100 . 1 . . . . . 433 K CA . 51892 1 190 . 1 . 1 54 54 LYS CB C 13 32.469 0.100 . 1 . . . . . 433 K CB . 51892 1 191 . 1 . 1 54 54 LYS N N 15 122.968 0.100 . 1 . . . . . 433 K N . 51892 1 192 . 1 . 1 55 55 LYS H H 1 8.237 0.020 . 1 . . . . . 434 K HN . 51892 1 193 . 1 . 1 55 55 LYS CA C 13 58.936 0.100 . 1 . . . . . 434 K CA . 51892 1 194 . 1 . 1 55 55 LYS CB C 13 32.169 0.100 . 1 . . . . . 434 K CB . 51892 1 195 . 1 . 1 55 55 LYS N N 15 116.962 0.100 . 1 . . . . . 434 K N . 51892 1 196 . 1 . 1 56 56 GLU H H 1 7.609 0.020 . 1 . . . . . 435 E HN . 51892 1 197 . 1 . 1 56 56 GLU CA C 13 58.624 0.100 . 1 . . . . . 435 E CA . 51892 1 198 . 1 . 1 56 56 GLU CB C 13 28.930 0.100 . 1 . . . . . 435 E CB . 51892 1 199 . 1 . 1 56 56 GLU N N 15 118.605 0.100 . 1 . . . . . 435 E N . 51892 1 200 . 1 . 1 57 57 VAL H H 1 7.968 0.020 . 1 . . . . . 436 V HN . 51892 1 201 . 1 . 1 57 57 VAL CA C 13 67.033 0.100 . 1 . . . . . 436 V CA . 51892 1 202 . 1 . 1 57 57 VAL CB C 13 31.560 0.100 . 1 . . . . . 436 V CB . 51892 1 203 . 1 . 1 57 57 VAL N N 15 121.731 0.100 . 1 . . . . . 436 V N . 51892 1 204 . 1 . 1 58 58 GLU H H 1 8.069 0.020 . 1 . . . . . 437 E HN . 51892 1 205 . 1 . 1 58 58 GLU CA C 13 58.804 0.100 . 1 . . . . . 437 E CA . 51892 1 206 . 1 . 1 58 58 GLU CB C 13 29.840 0.100 . 1 . . . . . 437 E CB . 51892 1 207 . 1 . 1 58 58 GLU N N 15 117.319 0.100 . 1 . . . . . 437 E N . 51892 1 208 . 1 . 1 59 59 LYS H H 1 7.899 0.020 . 1 . . . . . 438 K HN . 51892 1 209 . 1 . 1 59 59 LYS CA C 13 58.356 0.100 . 1 . . . . . 438 K CA . 51892 1 210 . 1 . 1 59 59 LYS CB C 13 32.804 0.100 . 1 . . . . . 438 K CB . 51892 1 211 . 1 . 1 59 59 LYS N N 15 118.718 0.100 . 1 . . . . . 438 K N . 51892 1 212 . 1 . 1 60 60 MET H H 1 7.520 0.020 . 1 . . . . . 439 M HN . 51892 1 213 . 1 . 1 60 60 MET CA C 13 54.365 0.100 . 1 . . . . . 439 M CA . 51892 1 214 . 1 . 1 60 60 MET CB C 13 28.425 0.100 . 1 . . . . . 439 M CB . 51892 1 215 . 1 . 1 60 60 MET N N 15 113.737 0.100 . 1 . . . . . 439 M N . 51892 1 216 . 1 . 1 61 61 ASN H H 1 8.999 0.020 . 1 . . . . . 440 N HN . 51892 1 217 . 1 . 1 61 61 ASN CA C 13 52.258 0.100 . 1 . . . . . 440 N CA . 51892 1 218 . 1 . 1 61 61 ASN CB C 13 37.858 0.100 . 1 . . . . . 440 N CB . 51892 1 219 . 1 . 1 61 61 ASN N N 15 118.419 0.100 . 1 . . . . . 440 N N . 51892 1 220 . 1 . 1 62 62 LYS H H 1 8.183 0.020 . 1 . . . . . 441 K HN . 51892 1 221 . 1 . 1 62 62 LYS CA C 13 59.699 0.100 . 1 . . . . . 441 K CA . 51892 1 222 . 1 . 1 62 62 LYS CB C 13 32.199 0.100 . 1 . . . . . 441 K CB . 51892 1 223 . 1 . 1 62 62 LYS N N 15 117.019 0.100 . 1 . . . . . 441 K N . 51892 1 224 . 1 . 1 63 63 LYS H H 1 7.831 0.020 . 1 . . . . . 442 K HN . 51892 1 225 . 1 . 1 63 63 LYS CA C 13 58.729 0.100 . 1 . . . . . 442 K CA . 51892 1 226 . 1 . 1 63 63 LYS CB C 13 31.838 0.100 . 1 . . . . . 442 K CB . 51892 1 227 . 1 . 1 63 63 LYS N N 15 117.284 0.100 . 1 . . . . . 442 K N . 51892 1 228 . 1 . 1 64 64 MET H H 1 8.020 0.020 . 1 . . . . . 443 M HN . 51892 1 229 . 1 . 1 64 64 MET CA C 13 55.664 0.100 . 1 . . . . . 443 M CA . 51892 1 230 . 1 . 1 64 64 MET CB C 13 30.130 0.100 . 1 . . . . . 443 M CB . 51892 1 231 . 1 . 1 64 64 MET N N 15 120.913 0.100 . 1 . . . . . 443 M N . 51892 1 232 . 1 . 1 65 65 GLU H H 1 8.677 0.020 . 1 . . . . . 444 E HN . 51892 1 233 . 1 . 1 65 65 GLU CA C 13 59.893 0.100 . 1 . . . . . 444 E CA . 51892 1 234 . 1 . 1 65 65 GLU CB C 13 29.314 0.100 . 1 . . . . . 444 E CB . 51892 1 235 . 1 . 1 65 65 GLU N N 15 121.041 0.100 . 1 . . . . . 444 E N . 51892 1 236 . 1 . 1 66 66 GLU H H 1 7.602 0.020 . 1 . . . . . 445 E HN . 51892 1 237 . 1 . 1 66 66 GLU CA C 13 59.352 0.100 . 1 . . . . . 445 E CA . 51892 1 238 . 1 . 1 66 66 GLU CB C 13 29.692 0.100 . 1 . . . . . 445 E CB . 51892 1 239 . 1 . 1 66 66 GLU N N 15 118.903 0.100 . 1 . . . . . 445 E N . 51892 1 240 . 1 . 1 67 67 VAL H H 1 7.323 0.020 . 1 . . . . . 446 V HN . 51892 1 241 . 1 . 1 67 67 VAL CA C 13 67.104 0.100 . 1 . . . . . 446 V CA . 51892 1 242 . 1 . 1 67 67 VAL CB C 13 31.454 0.100 . 1 . . . . . 446 V CB . 51892 1 243 . 1 . 1 67 67 VAL N N 15 122.434 0.100 . 1 . . . . . 446 V N . 51892 1 244 . 1 . 1 68 68 LYS H H 1 7.744 0.020 . 1 . . . . . 447 K HN . 51892 1 245 . 1 . 1 68 68 LYS CA C 13 58.964 0.100 . 1 . . . . . 447 K CA . 51892 1 246 . 1 . 1 68 68 LYS N N 15 120.925 0.100 . 1 . . . . . 447 K N . 51892 1 247 . 1 . 1 69 69 GLU H H 1 8.396 0.020 . 1 . . . . . 448 E HN . 51892 1 248 . 1 . 1 69 69 GLU HA H 1 3.803 0.020 . 1 . . . . . 448 E HA . 51892 1 249 . 1 . 1 69 69 GLU HB2 H 1 1.973 0.020 . 2 . . . . . 448 E HB2 . 51892 1 250 . 1 . 1 69 69 GLU CA C 13 58.960 0.100 . 1 . . . . . 448 E CA . 51892 1 251 . 1 . 1 69 69 GLU CB C 13 29.109 0.100 . 1 . . . . . 448 E CB . 51892 1 252 . 1 . 1 69 69 GLU N N 15 120.931 0.100 . 1 . . . . . 448 E N . 51892 1 253 . 1 . 1 70 70 ALA H H 1 7.348 0.020 . 1 . . . . . 449 A HN . 51892 1 254 . 1 . 1 70 70 ALA CA C 13 52.105 0.100 . 1 . . . . . 449 A CA . 51892 1 255 . 1 . 1 70 70 ALA CB C 13 18.642 0.100 . 1 . . . . . 449 A CB . 51892 1 256 . 1 . 1 70 70 ALA N N 15 119.222 0.100 . 1 . . . . . 449 A N . 51892 1 257 . 1 . 1 71 71 ASN H H 1 8.099 0.020 . 1 . . . . . 450 N HN . 51892 1 258 . 1 . 1 71 71 ASN CA C 13 53.703 0.100 . 1 . . . . . 450 N CA . 51892 1 259 . 1 . 1 71 71 ASN CB C 13 37.957 0.100 . 1 . . . . . 450 N CB . 51892 1 260 . 1 . 1 71 71 ASN N N 15 118.123 0.100 . 1 . . . . . 450 N N . 51892 1 261 . 1 . 1 72 72 ILE H H 1 7.605 0.020 . 1 . . . . . 451 I HN . 51892 1 262 . 1 . 1 72 72 ILE CA C 13 59.747 0.100 . 1 . . . . . 451 I CA . 51892 1 263 . 1 . 1 72 72 ILE CB C 13 38.488 0.100 . 1 . . . . . 451 I CB . 51892 1 264 . 1 . 1 72 72 ILE N N 15 117.692 0.100 . 1 . . . . . 451 I N . 51892 1 265 . 1 . 1 73 73 ARG H H 1 8.602 0.020 . 1 . . . . . 452 R HN . 51892 1 266 . 1 . 1 73 73 ARG CA C 13 57.382 0.100 . 1 . . . . . 452 R CA . 51892 1 267 . 1 . 1 73 73 ARG CB C 13 31.039 0.100 . 1 . . . . . 452 R CB . 51892 1 268 . 1 . 1 73 73 ARG N N 15 124.879 0.100 . 1 . . . . . 452 R N . 51892 1 269 . 1 . 1 74 74 VAL H H 1 7.630 0.020 . 1 . . . . . 453 V HN . 51892 1 270 . 1 . 1 74 74 VAL CA C 13 59.363 0.100 . 1 . . . . . 453 V CA . 51892 1 271 . 1 . 1 74 74 VAL CB C 13 32.970 0.100 . 1 . . . . . 453 V CB . 51892 1 272 . 1 . 1 74 74 VAL N N 15 121.117 0.100 . 1 . . . . . 453 V N . 51892 1 273 . 1 . 1 75 75 VAL H H 1 9.109 0.020 . 1 . . . . . 454 V HN . 51892 1 274 . 1 . 1 75 75 VAL CA C 13 57.529 0.100 . 1 . . . . . 454 V CA . 51892 1 275 . 1 . 1 75 75 VAL CB C 13 35.721 0.100 . 1 . . . . . 454 V CB . 51892 1 276 . 1 . 1 75 75 VAL N N 15 119.200 0.100 . 1 . . . . . 454 V N . 51892 1 277 . 1 . 1 76 76 SER H H 1 8.365 0.020 . 1 . . . . . 455 S HN . 51892 1 278 . 1 . 1 76 76 SER CA C 13 57.152 0.100 . 1 . . . . . 455 S CA . 51892 1 279 . 1 . 1 76 76 SER CB C 13 65.025 0.100 . 1 . . . . . 455 S CB . 51892 1 280 . 1 . 1 76 76 SER N N 15 114.240 0.100 . 1 . . . . . 455 S N . 51892 1 281 . 1 . 1 77 77 GLU H H 1 9.197 0.020 . 1 . . . . . 456 E HN . 51892 1 282 . 1 . 1 77 77 GLU N N 15 121.909 0.100 . 1 . . . . . 456 E N . 51892 1 283 . 1 . 1 78 78 ASP H H 1 8.312 0.020 . 1 . . . . . 457 D HN . 51892 1 284 . 1 . 1 78 78 ASP CA C 13 56.723 0.100 . 1 . . . . . 457 D CA . 51892 1 285 . 1 . 1 78 78 ASP CB C 13 40.004 0.100 . 1 . . . . . 457 D CB . 51892 1 286 . 1 . 1 78 78 ASP N N 15 120.172 0.100 . 1 . . . . . 457 D N . 51892 1 287 . 1 . 1 79 79 PHE H H 1 7.694 0.020 . 1 . . . . . 458 F HN . 51892 1 288 . 1 . 1 79 79 PHE CA C 13 61.760 0.100 . 1 . . . . . 458 F CA . 51892 1 289 . 1 . 1 79 79 PHE CB C 13 40.629 0.100 . 1 . . . . . 458 F CB . 51892 1 290 . 1 . 1 79 79 PHE N N 15 119.528 0.100 . 1 . . . . . 458 F N . 51892 1 291 . 1 . 1 80 80 LEU H H 1 7.463 0.020 . 1 . . . . . 459 L HN . 51892 1 292 . 1 . 1 80 80 LEU CA C 13 56.915 0.100 . 1 . . . . . 459 L CA . 51892 1 293 . 1 . 1 80 80 LEU CB C 13 41.725 0.100 . 1 . . . . . 459 L CB . 51892 1 294 . 1 . 1 80 80 LEU N N 15 114.781 0.100 . 1 . . . . . 459 L N . 51892 1 295 . 1 . 1 81 81 GLN H H 1 7.123 0.020 . 1 . . . . . 460 Q HN . 51892 1 296 . 1 . 1 81 81 GLN CA C 13 57.872 0.100 . 1 . . . . . 460 Q CA . 51892 1 297 . 1 . 1 81 81 GLN CB C 13 28.375 0.100 . 1 . . . . . 460 Q CB . 51892 1 298 . 1 . 1 81 81 GLN N N 15 116.769 0.100 . 1 . . . . . 460 Q N . 51892 1 299 . 1 . 1 82 82 ASP H H 1 7.605 0.020 . 1 . . . . . 461 D HN . 51892 1 300 . 1 . 1 82 82 ASP CA C 13 56.479 0.100 . 1 . . . . . 461 D CA . 51892 1 301 . 1 . 1 82 82 ASP CB C 13 40.962 0.100 . 1 . . . . . 461 D CB . 51892 1 302 . 1 . 1 82 82 ASP N N 15 119.669 0.100 . 1 . . . . . 461 D N . 51892 1 303 . 1 . 1 83 83 VAL H H 1 8.150 0.020 . 1 . . . . . 462 V HN . 51892 1 304 . 1 . 1 83 83 VAL N N 15 118.828 0.100 . 1 . . . . . 462 V N . 51892 1 305 . 1 . 1 84 84 SER H H 1 7.174 0.020 . 1 . . . . . 463 S HN . 51892 1 306 . 1 . 1 84 84 SER N N 15 113.737 0.100 . 1 . . . . . 463 S N . 51892 1 307 . 1 . 1 85 85 ALA H H 1 7.568 0.020 . 1 . . . . . 464 A HN . 51892 1 308 . 1 . 1 85 85 ALA CA C 13 52.666 0.100 . 1 . . . . . 464 A CA . 51892 1 309 . 1 . 1 85 85 ALA CB C 13 20.304 0.100 . 1 . . . . . 464 A CB . 51892 1 310 . 1 . 1 85 85 ALA N N 15 122.117 0.100 . 1 . . . . . 464 A N . 51892 1 311 . 1 . 1 86 86 SER H H 1 7.974 0.020 . 1 . . . . . 465 S HN . 51892 1 312 . 1 . 1 86 86 SER CA C 13 58.399 0.100 . 1 . . . . . 465 S CA . 51892 1 313 . 1 . 1 86 86 SER CB C 13 64.721 0.100 . 1 . . . . . 465 S CB . 51892 1 314 . 1 . 1 86 86 SER N N 15 113.611 0.100 . 1 . . . . . 465 S N . 51892 1 315 . 1 . 1 87 87 THR H H 1 8.363 0.020 . 1 . . . . . 466 T HN . 51892 1 316 . 1 . 1 87 87 THR CA C 13 61.711 0.100 . 1 . . . . . 466 T CA . 51892 1 317 . 1 . 1 87 87 THR CB C 13 68.794 0.100 . 1 . . . . . 466 T CB . 51892 1 318 . 1 . 1 87 87 THR N N 15 113.263 0.100 . 1 . . . . . 466 T N . 51892 1 319 . 1 . 1 88 88 LYS H H 1 8.051 0.020 . 1 . . . . . 467 K HN . 51892 1 320 . 1 . 1 88 88 LYS CA C 13 56.116 0.100 . 1 . . . . . 467 K CA . 51892 1 321 . 1 . 1 88 88 LYS CB C 13 34.568 0.100 . 1 . . . . . 467 K CB . 51892 1 322 . 1 . 1 88 88 LYS N N 15 122.553 0.100 . 1 . . . . . 467 K N . 51892 1 323 . 1 . 1 89 89 SER H H 1 8.550 0.020 . 1 . . . . . 468 S HN . 51892 1 324 . 1 . 1 89 89 SER CA C 13 57.504 0.100 . 1 . . . . . 468 S CA . 51892 1 325 . 1 . 1 89 89 SER CB C 13 65.055 0.100 . 1 . . . . . 468 S CB . 51892 1 326 . 1 . 1 89 89 SER N N 15 116.008 0.100 . 1 . . . . . 468 S N . 51892 1 327 . 1 . 1 90 90 LEU H H 1 8.722 0.020 . 1 . . . . . 469 L HN . 51892 1 328 . 1 . 1 90 90 LEU CA C 13 58.380 0.100 . 1 . . . . . 469 L CA . 51892 1 329 . 1 . 1 90 90 LEU CB C 13 41.259 0.100 . 1 . . . . . 469 L CB . 51892 1 330 . 1 . 1 90 90 LEU N N 15 122.395 0.100 . 1 . . . . . 469 L N . 51892 1 331 . 1 . 1 91 91 GLN H H 1 8.261 0.020 . 1 . . . . . 470 Q HN . 51892 1 332 . 1 . 1 91 91 GLN CA C 13 59.656 0.100 . 1 . . . . . 470 Q CA . 51892 1 333 . 1 . 1 91 91 GLN CB C 13 27.971 0.100 . 1 . . . . . 470 Q CB . 51892 1 334 . 1 . 1 91 91 GLN N N 15 114.614 0.100 . 1 . . . . . 470 Q N . 51892 1 335 . 1 . 1 92 92 GLU H H 1 7.668 0.020 . 1 . . . . . 471 E HN . 51892 1 336 . 1 . 1 92 92 GLU CA C 13 59.371 0.100 . 1 . . . . . 471 E CA . 51892 1 337 . 1 . 1 92 92 GLU CB C 13 30.042 0.100 . 1 . . . . . 471 E CB . 51892 1 338 . 1 . 1 92 92 GLU N N 15 118.442 0.100 . 1 . . . . . 471 E N . 51892 1 339 . 1 . 1 93 93 LEU H H 1 8.205 0.020 . 1 . . . . . 472 L HN . 51892 1 340 . 1 . 1 93 93 LEU CA C 13 57.866 0.100 . 1 . . . . . 472 L CA . 51892 1 341 . 1 . 1 93 93 LEU CB C 13 42.325 0.100 . 1 . . . . . 472 L CB . 51892 1 342 . 1 . 1 93 93 LEU N N 15 121.828 0.100 . 1 . . . . . 472 L N . 51892 1 343 . 1 . 1 94 94 PHE H H 1 8.904 0.020 . 1 . . . . . 473 F HN . 51892 1 344 . 1 . 1 94 94 PHE CA C 13 59.330 0.100 . 1 . . . . . 473 F CA . 51892 1 345 . 1 . 1 94 94 PHE CB C 13 37.906 0.100 . 1 . . . . . 473 F CB . 51892 1 346 . 1 . 1 94 94 PHE N N 15 118.679 0.100 . 1 . . . . . 473 F N . 51892 1 347 . 1 . 1 95 95 LEU H H 1 7.443 0.020 . 1 . . . . . 474 L HN . 51892 1 348 . 1 . 1 95 95 LEU CA C 13 57.474 0.100 . 1 . . . . . 474 L CA . 51892 1 349 . 1 . 1 95 95 LEU CB C 13 41.845 0.100 . 1 . . . . . 474 L CB . 51892 1 350 . 1 . 1 95 95 LEU N N 15 116.201 0.100 . 1 . . . . . 474 L N . 51892 1 351 . 1 . 1 96 96 ALA H H 1 7.699 0.020 . 1 . . . . . 475 A HN . 51892 1 352 . 1 . 1 96 96 ALA HA H 1 4.105 0.020 . 1 . . . . . 475 A HA . 51892 1 353 . 1 . 1 96 96 ALA HB1 H 1 1.140 0.020 . 1 . . . . . 475 A HB1 . 51892 1 354 . 1 . 1 96 96 ALA HB2 H 1 1.140 0.020 . 1 . . . . . 475 A HB2 . 51892 1 355 . 1 . 1 96 96 ALA HB3 H 1 1.140 0.020 . 1 . . . . . 475 A HB3 . 51892 1 356 . 1 . 1 96 96 ALA CA C 13 54.132 0.100 . 1 . . . . . 475 A CA . 51892 1 357 . 1 . 1 96 96 ALA CB C 13 18.256 0.100 . 1 . . . . . 475 A CB . 51892 1 358 . 1 . 1 96 96 ALA N N 15 118.852 0.100 . 1 . . . . . 475 A N . 51892 1 359 . 1 . 1 97 97 HIS H H 1 7.521 0.020 . 1 . . . . . 476 H HN . 51892 1 360 . 1 . 1 97 97 HIS CA C 13 55.909 0.100 . 1 . . . . . 476 H CA . 51892 1 361 . 1 . 1 97 97 HIS CB C 13 32.902 0.100 . 1 . . . . . 476 H CB . 51892 1 362 . 1 . 1 97 97 HIS N N 15 112.142 0.100 . 1 . . . . . 476 H N . 51892 1 363 . 1 . 1 98 98 ILE H H 1 7.415 0.020 . 1 . . . . . 477 I HN . 51892 1 364 . 1 . 1 98 98 ILE CA C 13 61.652 0.100 . 1 . . . . . 477 I CA . 51892 1 365 . 1 . 1 98 98 ILE CB C 13 38.487 0.100 . 1 . . . . . 477 I CB . 51892 1 366 . 1 . 1 98 98 ILE N N 15 121.075 0.100 . 1 . . . . . 477 I N . 51892 1 367 . 1 . 1 99 99 LEU H H 1 9.323 0.020 . 1 . . . . . 478 L HN . 51892 1 368 . 1 . 1 99 99 LEU CA C 13 53.832 0.100 . 1 . . . . . 478 L CA . 51892 1 369 . 1 . 1 99 99 LEU CB C 13 46.720 0.100 . 1 . . . . . 478 L CB . 51892 1 370 . 1 . 1 99 99 LEU N N 15 123.671 0.100 . 1 . . . . . 478 L N . 51892 1 371 . 1 . 1 100 100 SER H H 1 7.425 0.020 . 1 . . . . . 479 S HN . 51892 1 372 . 1 . 1 100 100 SER N N 15 111.112 0.100 . 1 . . . . . 479 S N . 51892 1 373 . 1 . 1 101 101 PRO CA C 13 62.782 0.100 . 1 . . . . . 480 P CA . 51892 1 374 . 1 . 1 101 101 PRO CB C 13 30.892 0.100 . 1 . . . . . 480 P CB . 51892 1 375 . 1 . 1 102 102 TRP H H 1 6.448 0.020 . 1 . . . . . 481 W HN . 51892 1 376 . 1 . 1 102 102 TRP CA C 13 57.036 0.100 . 1 . . . . . 481 W CA . 51892 1 377 . 1 . 1 102 102 TRP CB C 13 28.873 0.100 . 1 . . . . . 481 W CB . 51892 1 378 . 1 . 1 102 102 TRP N N 15 115.276 0.100 . 1 . . . . . 481 W N . 51892 1 379 . 1 . 1 103 103 GLY H H 1 8.482 0.020 . 1 . . . . . 482 G HN . 51892 1 380 . 1 . 1 103 103 GLY CA C 13 45.008 0.100 . 1 . . . . . 482 G CA . 51892 1 381 . 1 . 1 103 103 GLY N N 15 107.959 0.100 . 1 . . . . . 482 G N . 51892 1 382 . 1 . 1 104 104 ALA H H 1 8.040 0.020 . 1 . . . . . 483 A HN . 51892 1 383 . 1 . 1 104 104 ALA N N 15 123.508 0.100 . 1 . . . . . 483 A N . 51892 1 384 . 1 . 1 105 105 GLU H H 1 8.493 0.020 . 1 . . . . . 484 E HN . 51892 1 385 . 1 . 1 105 105 GLU CA C 13 56.687 0.100 . 1 . . . . . 484 E CA . 51892 1 386 . 1 . 1 105 105 GLU CB C 13 32.926 0.100 . 1 . . . . . 484 E CB . 51892 1 387 . 1 . 1 105 105 GLU N N 15 120.419 0.100 . 1 . . . . . 484 E N . 51892 1 388 . 1 . 1 106 106 VAL H H 1 8.315 0.020 . 1 . . . . . 485 V HN . 51892 1 389 . 1 . 1 106 106 VAL N N 15 123.222 0.100 . 1 . . . . . 485 V N . 51892 1 390 . 1 . 1 107 107 LYS H H 1 8.509 0.020 . 1 . . . . . 486 K HN . 51892 1 391 . 1 . 1 107 107 LYS N N 15 126.671 0.100 . 1 . . . . . 486 K N . 51892 1 392 . 1 . 1 108 108 ALA H H 1 8.428 0.020 . 1 . . . . . 487 A HN . 51892 1 393 . 1 . 1 108 108 ALA HA H 1 4.375 0.020 . 1 . . . . . 487 A HA . 51892 1 394 . 1 . 1 108 108 ALA HB1 H 1 1.390 0.020 . 1 . . . . . 487 A HB1 . 51892 1 395 . 1 . 1 108 108 ALA HB2 H 1 1.390 0.020 . 1 . . . . . 487 A HB2 . 51892 1 396 . 1 . 1 108 108 ALA HB3 H 1 1.390 0.020 . 1 . . . . . 487 A HB3 . 51892 1 397 . 1 . 1 108 108 ALA N N 15 126.560 0.100 . 1 . . . . . 487 A N . 51892 1 398 . 1 . 1 109 109 GLU H H 1 8.408 0.020 . 1 . . . . . 488 E HN . 51892 1 399 . 1 . 1 109 109 GLU HA H 1 4.621 0.020 . 1 . . . . . 488 E HA . 51892 1 400 . 1 . 1 109 109 GLU HB2 H 1 1.904 0.020 . 2 . . . . . 488 E HB2 . 51892 1 401 . 1 . 1 109 109 GLU HB3 H 1 2.072 0.020 . 2 . . . . . 488 E HB3 . 51892 1 402 . 1 . 1 109 109 GLU N N 15 122.212 0.100 . 1 . . . . . 488 E N . 51892 1 403 . 1 . 1 110 110 PRO HA H 1 4.488 0.020 . 1 . . . . . 489 P HA . 51892 1 404 . 1 . 1 110 110 PRO HB2 H 1 2.321 0.020 . 2 . . . . . 489 P HB2 . 51892 1 405 . 1 . 1 110 110 PRO HB3 H 1 1.951 0.020 . 2 . . . . . 489 P HB3 . 51892 1 406 . 1 . 1 110 110 PRO CA C 13 63.100 0.100 . 1 . . . . . 489 P CA . 51892 1 407 . 1 . 1 110 110 PRO CB C 13 32.054 0.100 . 1 . . . . . 489 P CB . 51892 1 408 . 1 . 1 111 111 VAL H H 1 8.237 0.020 . 1 . . . . . 490 V HN . 51892 1 409 . 1 . 1 111 111 VAL HA H 1 4.118 0.020 . 1 . . . . . 490 V HA . 51892 1 410 . 1 . 1 111 111 VAL HB H 1 2.087 0.020 . 1 . . . . . 490 V HB . 51892 1 411 . 1 . 1 111 111 VAL CA C 13 62.252 0.100 . 1 . . . . . 490 V CA . 51892 1 412 . 1 . 1 111 111 VAL CB C 13 32.771 0.100 . 1 . . . . . 490 V CB . 51892 1 413 . 1 . 1 111 111 VAL N N 15 120.544 0.100 . 1 . . . . . 490 V N . 51892 1 414 . 1 . 1 112 112 GLU H H 1 8.485 0.020 . 1 . . . . . 491 E HN . 51892 1 415 . 1 . 1 112 112 GLU HA H 1 4.361 0.020 . 1 . . . . . 491 E HA . 51892 1 416 . 1 . 1 112 112 GLU HB2 H 1 2.024 0.020 . 2 . . . . . 491 E HB2 . 51892 1 417 . 1 . 1 112 112 GLU HB3 H 1 1.948 0.020 . 2 . . . . . 491 E HB3 . 51892 1 418 . 1 . 1 112 112 GLU CA C 13 56.325 0.100 . 1 . . . . . 491 E CA . 51892 1 419 . 1 . 1 112 112 GLU CB C 13 30.518 0.100 . 1 . . . . . 491 E CB . 51892 1 420 . 1 . 1 112 112 GLU N N 15 124.897 0.100 . 1 . . . . . 491 E N . 51892 1 421 . 1 . 1 113 113 VAL H H 1 8.326 0.020 . 1 . . . . . 492 V HN . 51892 1 422 . 1 . 1 113 113 VAL HA H 1 4.127 0.020 . 1 . . . . . 492 V HA . 51892 1 423 . 1 . 1 113 113 VAL HB H 1 2.065 0.020 . 1 . . . . . 492 V HB . 51892 1 424 . 1 . 1 113 113 VAL N N 15 123.014 0.100 . 1 . . . . . 492 V N . 51892 1 425 . 1 . 1 114 114 VAL H H 1 8.268 0.020 . 1 . . . . . 493 V HN . 51892 1 426 . 1 . 1 114 114 VAL HA H 1 4.130 0.020 . 1 . . . . . 493 V HA . 51892 1 427 . 1 . 1 114 114 VAL HB H 1 2.055 0.020 . 1 . . . . . 493 V HB . 51892 1 428 . 1 . 1 114 114 VAL CA C 13 62.040 0.100 . 1 . . . . . 493 V CA . 51892 1 429 . 1 . 1 114 114 VAL CB C 13 32.676 0.100 . 1 . . . . . 493 V CB . 51892 1 430 . 1 . 1 114 114 VAL N N 15 125.106 0.100 . 1 . . . . . 493 V N . 51892 1 431 . 1 . 1 115 115 ALA H H 1 8.424 0.020 . 1 . . . . . 494 A HN . 51892 1 432 . 1 . 1 115 115 ALA HA H 1 4.633 0.020 . 1 . . . . . 494 A HA . 51892 1 433 . 1 . 1 115 115 ALA HB1 H 1 1.376 0.020 . 1 . . . . . 494 A HB1 . 51892 1 434 . 1 . 1 115 115 ALA HB2 H 1 1.376 0.020 . 1 . . . . . 494 A HB2 . 51892 1 435 . 1 . 1 115 115 ALA HB3 H 1 1.376 0.020 . 1 . . . . . 494 A HB3 . 51892 1 436 . 1 . 1 115 115 ALA N N 15 129.678 0.100 . 1 . . . . . 494 A N . 51892 1 437 . 1 . 1 116 116 PRO HA H 1 4.450 0.020 . 1 . . . . . 495 P HA . 51892 1 438 . 1 . 1 116 116 PRO HB2 H 1 2.337 0.020 . 2 . . . . . 495 P HB2 . 51892 1 439 . 1 . 1 116 116 PRO HB3 H 1 1.938 0.020 . 2 . . . . . 495 P HB3 . 51892 1 440 . 1 . 1 116 116 PRO CA C 13 63.137 0.100 . 1 . . . . . 495 P CA . 51892 1 441 . 1 . 1 116 116 PRO CB C 13 32.059 0.100 . 1 . . . . . 495 P CB . 51892 1 442 . 1 . 1 117 117 ARG H H 1 8.483 0.020 . 1 . . . . . 496 R HN . 51892 1 443 . 1 . 1 117 117 ARG HA H 1 4.365 0.020 . 1 . . . . . 496 R HA . 51892 1 444 . 1 . 1 117 117 ARG HB2 H 1 1.830 0.020 . 2 . . . . . 496 R HB2 . 51892 1 445 . 1 . 1 117 117 ARG HB3 H 1 1.906 0.020 . 2 . . . . . 496 R HB3 . 51892 1 446 . 1 . 1 117 117 ARG N N 15 121.347 0.100 . 1 . . . . . 496 R N . 51892 1 447 . 1 . 1 118 118 GLY H H 1 8.460 0.020 . 1 . . . . . 497 G HN . 51892 1 448 . 1 . 1 118 118 GLY HA2 H 1 4.007 0.020 . 2 . . . . . 497 G HA2 . 51892 1 449 . 1 . 1 118 118 GLY N N 15 109.953 0.100 . 1 . . . . . 497 G N . 51892 1 450 . 1 . 1 119 119 LYS H H 1 8.307 0.020 . 1 . . . . . 498 K HN . 51892 1 451 . 1 . 1 119 119 LYS HA H 1 4.407 0.020 . 1 . . . . . 498 K HA . 51892 1 452 . 1 . 1 119 119 LYS HB2 H 1 1.908 0.020 . 2 . . . . . 498 K HB2 . 51892 1 453 . 1 . 1 119 119 LYS HB3 H 1 1.791 0.020 . 2 . . . . . 498 K HB3 . 51892 1 454 . 1 . 1 119 119 LYS CA C 13 56.352 0.100 . 1 . . . . . 498 K CA . 51892 1 455 . 1 . 1 119 119 LYS CB C 13 33.104 0.100 . 1 . . . . . 498 K CB . 51892 1 456 . 1 . 1 119 119 LYS N N 15 121.017 0.100 . 1 . . . . . 498 K N . 51892 1 457 . 1 . 1 120 120 SER H H 1 8.439 0.020 . 1 . . . . . 499 S HN . 51892 1 458 . 1 . 1 120 120 SER HA H 1 4.487 0.020 . 1 . . . . . 499 S HA . 51892 1 459 . 1 . 1 120 120 SER HB2 H 1 3.939 0.020 . 2 . . . . . 499 S HB2 . 51892 1 460 . 1 . 1 120 120 SER CA C 13 58.576 0.100 . 1 . . . . . 499 S CA . 51892 1 461 . 1 . 1 120 120 SER CB C 13 63.891 0.100 . 1 . . . . . 499 S CB . 51892 1 462 . 1 . 1 120 120 SER N N 15 116.956 0.100 . 1 . . . . . 499 S N . 51892 1 463 . 1 . 1 121 121 GLY H H 1 8.495 0.020 . 1 . . . . . 500 G HN . 51892 1 464 . 1 . 1 121 121 GLY HA2 H 1 3.997 0.020 . 2 . . . . . 500 G HA2 . 51892 1 465 . 1 . 1 121 121 GLY CA C 13 45.472 0.100 . 1 . . . . . 500 G CA . 51892 1 466 . 1 . 1 121 121 GLY N N 15 111.034 0.100 . 1 . . . . . 500 G N . 51892 1 467 . 1 . 1 122 122 ALA H H 1 8.171 0.020 . 1 . . . . . 501 A HN . 51892 1 468 . 1 . 1 122 122 ALA HA H 1 4.326 0.020 . 1 . . . . . 501 A HA . 51892 1 469 . 1 . 1 122 122 ALA HB1 H 1 1.415 0.020 . 1 . . . . . 501 A HB1 . 51892 1 470 . 1 . 1 122 122 ALA HB2 H 1 1.415 0.020 . 1 . . . . . 501 A HB2 . 51892 1 471 . 1 . 1 122 122 ALA HB3 H 1 1.415 0.020 . 1 . . . . . 501 A HB3 . 51892 1 472 . 1 . 1 122 122 ALA N N 15 124.062 0.100 . 1 . . . . . 501 A N . 51892 1 473 . 1 . 1 123 123 ALA H H 1 8.288 0.020 . 1 . . . . . 502 A HN . 51892 1 474 . 1 . 1 123 123 ALA HA H 1 4.320 0.020 . 1 . . . . . 502 A HA . 51892 1 475 . 1 . 1 123 123 ALA HB1 H 1 1.424 0.020 . 1 . . . . . 502 A HB1 . 51892 1 476 . 1 . 1 123 123 ALA HB2 H 1 1.424 0.020 . 1 . . . . . 502 A HB2 . 51892 1 477 . 1 . 1 123 123 ALA HB3 H 1 1.424 0.020 . 1 . . . . . 502 A HB3 . 51892 1 478 . 1 . 1 123 123 ALA CA C 13 52.652 0.100 . 1 . . . . . 502 A CA . 51892 1 479 . 1 . 1 123 123 ALA CB C 13 19.005 0.100 . 1 . . . . . 502 A CB . 51892 1 480 . 1 . 1 123 123 ALA N N 15 122.932 0.100 . 1 . . . . . 502 A N . 51892 1 481 . 1 . 1 124 124 LEU H H 1 8.163 0.020 . 1 . . . . . 503 L HN . 51892 1 482 . 1 . 1 124 124 LEU HA H 1 4.364 0.020 . 1 . . . . . 503 L HA . 51892 1 483 . 1 . 1 124 124 LEU HB2 H 1 1.698 0.020 . 2 . . . . . 503 L HB2 . 51892 1 484 . 1 . 1 124 124 LEU HB3 H 1 1.644 0.020 . 2 . . . . . 503 L HB3 . 51892 1 485 . 1 . 1 124 124 LEU CA C 13 55.228 0.100 . 1 . . . . . 503 L CA . 51892 1 486 . 1 . 1 124 124 LEU CB C 13 42.263 0.100 . 1 . . . . . 503 L CB . 51892 1 487 . 1 . 1 124 124 LEU N N 15 121.049 0.100 . 1 . . . . . 503 L N . 51892 1 488 . 1 . 1 125 125 SER H H 1 8.228 0.020 . 1 . . . . . 504 S HN . 51892 1 489 . 1 . 1 125 125 SER HA H 1 4.466 0.020 . 1 . . . . . 504 S HA . 51892 1 490 . 1 . 1 125 125 SER HB2 H 1 3.918 0.020 . 2 . . . . . 504 S HB2 . 51892 1 491 . 1 . 1 125 125 SER CA C 13 58.402 0.100 . 1 . . . . . 504 S CA . 51892 1 492 . 1 . 1 125 125 SER CB C 13 63.833 0.100 . 1 . . . . . 504 S CB . 51892 1 493 . 1 . 1 125 125 SER N N 15 116.385 0.100 . 1 . . . . . 504 S N . 51892 1 494 . 1 . 1 126 126 LYS H H 1 8.347 0.020 . 1 . . . . . 505 K HN . 51892 1 495 . 1 . 1 126 126 LYS HA H 1 4.349 0.020 . 1 . . . . . 505 K HA . 51892 1 496 . 1 . 1 126 126 LYS HB2 H 1 1.906 0.020 . 2 . . . . . 505 K HB2 . 51892 1 497 . 1 . 1 126 126 LYS HB3 H 1 1.799 0.020 . 2 . . . . . 505 K HB3 . 51892 1 498 . 1 . 1 126 126 LYS N N 15 123.395 0.100 . 1 . . . . . 505 K N . 51892 1 499 . 1 . 1 127 127 LYS H H 1 8.308 0.020 . 1 . . . . . 506 K HN . 51892 1 500 . 1 . 1 127 127 LYS HA H 1 4.371 0.020 . 1 . . . . . 506 K HA . 51892 1 501 . 1 . 1 127 127 LYS HB2 H 1 1.878 0.020 . 2 . . . . . 506 K HB2 . 51892 1 502 . 1 . 1 127 127 LYS HB3 H 1 1.795 0.020 . 2 . . . . . 506 K HB3 . 51892 1 503 . 1 . 1 127 127 LYS N N 15 122.338 0.100 . 1 . . . . . 506 K N . 51892 1 504 . 1 . 1 128 128 SER H H 1 8.339 0.020 . 1 . . . . . 507 S HN . 51892 1 505 . 1 . 1 128 128 SER HA H 1 4.485 0.020 . 1 . . . . . 507 S HA . 51892 1 506 . 1 . 1 128 128 SER HB2 H 1 3.918 0.020 . 2 . . . . . 507 S HB2 . 51892 1 507 . 1 . 1 128 128 SER N N 15 117.328 0.100 . 1 . . . . . 507 S N . 51892 1 508 . 1 . 1 129 129 LYS H H 1 8.450 0.020 . 1 . . . . . 508 K HN . 51892 1 509 . 1 . 1 129 129 LYS HA H 1 4.358 0.020 . 1 . . . . . 508 K HA . 51892 1 510 . 1 . 1 129 129 LYS HB2 H 1 1.916 0.020 . 2 . . . . . 508 K HB2 . 51892 1 511 . 1 . 1 129 129 LYS HB3 H 1 1.830 0.020 . 2 . . . . . 508 K HB3 . 51892 1 512 . 1 . 1 129 129 LYS N N 15 123.373 0.100 . 1 . . . . . 508 K N . 51892 1 513 . 1 . 1 130 130 GLY H H 1 8.435 0.020 . 1 . . . . . 509 G HN . 51892 1 514 . 1 . 1 130 130 GLY HA2 H 1 3.984 0.020 . 2 . . . . . 509 G HA2 . 51892 1 515 . 1 . 1 130 130 GLY CA C 13 45.258 0.100 . 1 . . . . . 509 G CA . 51892 1 516 . 1 . 1 130 130 GLY N N 15 109.770 0.100 . 1 . . . . . 509 G N . 51892 1 517 . 1 . 1 131 131 GLN H H 1 8.265 0.020 . 1 . . . . . 510 Q HN . 51892 1 518 . 1 . 1 131 131 GLN HA H 1 4.396 0.020 . 1 . . . . . 510 Q HA . 51892 1 519 . 1 . 1 131 131 GLN HB2 H 1 2.118 0.020 . 2 . . . . . 510 Q HB2 . 51892 1 520 . 1 . 1 131 131 GLN HB3 H 1 2.020 0.020 . 2 . . . . . 510 Q HB3 . 51892 1 521 . 1 . 1 131 131 GLN CA C 13 55.832 0.100 . 1 . . . . . 510 Q CA . 51892 1 522 . 1 . 1 131 131 GLN CB C 13 29.560 0.100 . 1 . . . . . 510 Q CB . 51892 1 523 . 1 . 1 131 131 GLN N N 15 120.206 0.100 . 1 . . . . . 510 Q N . 51892 1 524 . 1 . 1 132 132 VAL H H 1 8.258 0.020 . 1 . . . . . 511 V HN . 51892 1 525 . 1 . 1 132 132 VAL HA H 1 4.133 0.020 . 1 . . . . . 511 V HA . 51892 1 526 . 1 . 1 132 132 VAL HB H 1 2.099 0.020 . 1 . . . . . 511 V HB . 51892 1 527 . 1 . 1 132 132 VAL CA C 13 62.460 0.100 . 1 . . . . . 511 V CA . 51892 1 528 . 1 . 1 132 132 VAL CB C 13 32.791 0.100 . 1 . . . . . 511 V CB . 51892 1 529 . 1 . 1 132 132 VAL N N 15 122.056 0.100 . 1 . . . . . 511 V N . 51892 1 530 . 1 . 1 133 133 LYS H H 1 8.461 0.020 . 1 . . . . . 512 K HN . 51892 1 531 . 1 . 1 133 133 LYS HA H 1 4.357 0.020 . 1 . . . . . 512 K HA . 51892 1 532 . 1 . 1 133 133 LYS HB2 H 1 1.826 0.020 . 2 . . . . . 512 K HB2 . 51892 1 533 . 1 . 1 133 133 LYS N N 15 125.671 0.100 . 1 . . . . . 512 K N . 51892 1 534 . 1 . 1 134 134 GLU H H 1 8.527 0.020 . 1 . . . . . 513 E HN . 51892 1 535 . 1 . 1 134 134 GLU HA H 1 4.323 0.020 . 1 . . . . . 513 E HA . 51892 1 536 . 1 . 1 134 134 GLU HB2 H 1 2.068 0.020 . 2 . . . . . 513 E HB2 . 51892 1 537 . 1 . 1 134 134 GLU HB3 H 1 1.970 0.020 . 2 . . . . . 513 E HB3 . 51892 1 538 . 1 . 1 134 134 GLU N N 15 123.120 0.100 . 1 . . . . . 513 E N . 51892 1 539 . 1 . 1 135 135 GLU H H 1 8.535 0.020 . 1 . . . . . 514 E HN . 51892 1 540 . 1 . 1 135 135 GLU HA H 1 4.342 0.020 . 1 . . . . . 514 E HA . 51892 1 541 . 1 . 1 135 135 GLU HB2 H 1 2.096 0.020 . 2 . . . . . 514 E HB2 . 51892 1 542 . 1 . 1 135 135 GLU HB3 H 1 1.979 0.020 . 2 . . . . . 514 E HB3 . 51892 1 543 . 1 . 1 135 135 GLU N N 15 122.514 0.100 . 1 . . . . . 514 E N . 51892 1 544 . 1 . 1 136 136 GLY H H 1 8.509 0.020 . 1 . . . . . 515 G HN . 51892 1 545 . 1 . 1 136 136 GLY HA2 H 1 3.995 0.020 . 2 . . . . . 515 G HA2 . 51892 1 546 . 1 . 1 136 136 GLY N N 15 109.861 0.100 . 1 . . . . . 515 G N . 51892 1 547 . 1 . 1 137 137 ILE H H 1 7.976 0.020 . 1 . . . . . 516 I HN . 51892 1 548 . 1 . 1 137 137 ILE HA H 1 4.190 0.020 . 1 . . . . . 516 I HA . 51892 1 549 . 1 . 1 137 137 ILE HB H 1 1.900 0.020 . 1 . . . . . 516 I HB . 51892 1 550 . 1 . 1 137 137 ILE N N 15 119.603 0.100 . 1 . . . . . 516 I N . 51892 1 551 . 1 . 1 138 138 ASN H H 1 8.570 0.020 . 1 . . . . . 517 N HN . 51892 1 552 . 1 . 1 138 138 ASN HA H 1 4.753 0.020 . 1 . . . . . 517 N HA . 51892 1 553 . 1 . 1 138 138 ASN HB2 H 1 2.894 0.020 . 2 . . . . . 517 N HB2 . 51892 1 554 . 1 . 1 138 138 ASN HB3 H 1 2.808 0.020 . 2 . . . . . 517 N HB3 . 51892 1 555 . 1 . 1 138 138 ASN N N 15 122.367 0.100 . 1 . . . . . 517 N N . 51892 1 556 . 1 . 1 139 139 LYS H H 1 8.384 0.020 . 1 . . . . . 518 K HN . 51892 1 557 . 1 . 1 139 139 LYS HA H 1 4.337 0.020 . 1 . . . . . 518 K HA . 51892 1 558 . 1 . 1 139 139 LYS HB2 H 1 1.917 0.020 . 2 . . . . . 518 K HB2 . 51892 1 559 . 1 . 1 139 139 LYS HB3 H 1 1.799 0.020 . 2 . . . . . 518 K HB3 . 51892 1 560 . 1 . 1 139 139 LYS CA C 13 56.682 0.100 . 1 . . . . . 518 K CA . 51892 1 561 . 1 . 1 139 139 LYS CB C 13 32.822 0.100 . 1 . . . . . 518 K CB . 51892 1 562 . 1 . 1 139 139 LYS N N 15 122.519 0.100 . 1 . . . . . 518 K N . 51892 1 563 . 1 . 1 140 140 SER H H 1 8.357 0.020 . 1 . . . . . 519 S HN . 51892 1 564 . 1 . 1 140 140 SER HA H 1 4.457 0.020 . 1 . . . . . 519 S HA . 51892 1 565 . 1 . 1 140 140 SER HB2 H 1 3.916 0.020 . 2 . . . . . 519 S HB2 . 51892 1 566 . 1 . 1 140 140 SER CA C 13 58.738 0.100 . 1 . . . . . 519 S CA . 51892 1 567 . 1 . 1 140 140 SER CB C 13 63.802 0.100 . 1 . . . . . 519 S CB . 51892 1 568 . 1 . 1 140 140 SER N N 15 116.557 0.100 . 1 . . . . . 519 S N . 51892 1 569 . 1 . 1 141 141 GLU H H 1 8.398 0.020 . 1 . . . . . 520 E HN . 51892 1 570 . 1 . 1 141 141 GLU HA H 1 4.334 0.020 . 1 . . . . . 520 E HA . 51892 1 571 . 1 . 1 141 141 GLU HB2 H 1 1.977 0.020 . 2 . . . . . 520 E HB2 . 51892 1 572 . 1 . 1 141 141 GLU HB3 H 1 2.088 0.020 . 2 . . . . . 520 E HB3 . 51892 1 573 . 1 . 1 141 141 GLU CA C 13 56.660 0.100 . 1 . . . . . 520 E CA . 51892 1 574 . 1 . 1 141 141 GLU CB C 13 30.277 0.100 . 1 . . . . . 520 E CB . 51892 1 575 . 1 . 1 141 141 GLU N N 15 123.013 0.100 . 1 . . . . . 520 E N . 51892 1 576 . 1 . 1 142 142 LYS H H 1 8.324 0.020 . 1 . . . . . 521 K HN . 51892 1 577 . 1 . 1 142 142 LYS HA H 1 4.327 0.020 . 1 . . . . . 521 K HA . 51892 1 578 . 1 . 1 142 142 LYS HB2 H 1 1.863 0.020 . 2 . . . . . 521 K HB2 . 51892 1 579 . 1 . 1 142 142 LYS HB3 H 1 1.790 0.020 . 2 . . . . . 521 K HB3 . 51892 1 580 . 1 . 1 142 142 LYS N N 15 122.435 0.100 . 1 . . . . . 521 K N . 51892 1 581 . 1 . 1 143 143 ARG H H 1 8.345 0.020 . 1 . . . . . 522 R HN . 51892 1 582 . 1 . 1 143 143 ARG HA H 1 4.375 0.020 . 1 . . . . . 522 R HA . 51892 1 583 . 1 . 1 143 143 ARG HB2 H 1 1.891 0.020 . 2 . . . . . 522 R HB2 . 51892 1 584 . 1 . 1 143 143 ARG HB3 H 1 1.809 0.020 . 2 . . . . . 522 R HB3 . 51892 1 585 . 1 . 1 143 143 ARG CA C 13 56.060 0.100 . 1 . . . . . 522 R CA . 51892 1 586 . 1 . 1 143 143 ARG CB C 13 30.761 0.100 . 1 . . . . . 522 R CB . 51892 1 587 . 1 . 1 143 143 ARG N N 15 122.380 0.100 . 1 . . . . . 522 R N . 51892 1 588 . 1 . 1 144 144 MET H H 1 8.404 0.020 . 1 . . . . . 523 M HN . 51892 1 589 . 1 . 1 144 144 MET HA H 1 4.493 0.020 . 1 . . . . . 523 M HA . 51892 1 590 . 1 . 1 144 144 MET HB2 H 1 2.062 0.020 . 2 . . . . . 523 M HB2 . 51892 1 591 . 1 . 1 144 144 MET CA C 13 55.459 0.100 . 1 . . . . . 523 M CA . 51892 1 592 . 1 . 1 144 144 MET CB C 13 33.031 0.100 . 1 . . . . . 523 M CB . 51892 1 593 . 1 . 1 144 144 MET N N 15 121.912 0.100 . 1 . . . . . 523 M N . 51892 1 594 . 1 . 1 145 145 LYS H H 1 8.295 0.020 . 1 . . . . . 524 K HN . 51892 1 595 . 1 . 1 145 145 LYS HA H 1 4.372 0.020 . 1 . . . . . 524 K HA . 51892 1 596 . 1 . 1 145 145 LYS HB2 H 1 1.897 0.020 . 2 . . . . . 524 K HB2 . 51892 1 597 . 1 . 1 145 145 LYS HB3 H 1 1.782 0.020 . 2 . . . . . 524 K HB3 . 51892 1 598 . 1 . 1 145 145 LYS CA C 13 56.199 0.100 . 1 . . . . . 524 K CA . 51892 1 599 . 1 . 1 145 145 LYS CB C 13 32.971 0.100 . 1 . . . . . 524 K CB . 51892 1 600 . 1 . 1 145 145 LYS N N 15 123.416 0.100 . 1 . . . . . 524 K N . 51892 1 601 . 1 . 1 146 146 LEU H H 1 7.963 0.020 . 1 . . . . . 525 L HN . 51892 1 602 . 1 . 1 146 146 LEU HB2 H 1 1.616 0.020 . 2 . . . . . 525 L HB2 . 51892 1 603 . 1 . 1 146 146 LEU N N 15 130.314 0.100 . 1 . . . . . 525 L N . 51892 1 stop_ save_