data_25895 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 25895 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1' . . 25895 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 'Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1' 25895 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID 1 25888 'F1F2-DNA complex' . 25895 1 1 25889 'F1F2 free' . 25895 1 1 25890 'DNA free' . 25895 1 1 25891 'F1F2F3-DNA complex' . 25895 1 1 25892 'F1F2F3 free' . 25895 1 1 25893 'F3 free' . 25895 1 1 25894 'F1F2F3-WGR-DNA complex' . 25895 1 1 25895 'WGR free' . 25895 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25895 _Entry.Title ; 1H, 13C and 15N chemical shift assignments for PARP-1 WGR domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-08 _Entry.Accession_date 2015-10-14 _Entry.Last_release_date 2015-11-25 _Entry.Original_release_date 2015-11-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 David Neuhaus . . . . 25895 2 Sebastian Eustermann . . . . 25895 3 Ji-Chun Yang . . . . 25895 4 Wing-Fung Wu . . . . 25895 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25895 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN/DNA . 25895 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25895 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 238 25895 '15N chemical shifts' 119 25895 '1H chemical shifts' 461 25895 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 3 . . 2016-10-07 2015-11-11 update author 'update entry title, etc.' 25895 2 . . 2016-07-22 2015-11-11 update BMRB 'update entry citation' 25895 1 . . 2015-11-25 2015-11-11 original author 'original release' 25895 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25888 'F1F2-DNA complex' 25895 BMRB 25889 'F1F2 free' 25895 BMRB 25890 'DNA free' 25895 BMRB 25891 'F1F2F3-DNA complex' 25895 BMRB 25892 'F1F2F3 free' 25895 BMRB 25893 'F3 free' 25895 BMRB 25894 'F1F2F3-WGR-DNA complex' 25895 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25895 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.molcel.2015.10.032 _Citation.PubMed_ID 26626479 _Citation.Full_citation . _Citation.Title ; Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 742 _Citation.Page_last 754 _Citation.Year 2015 _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 Sebastian Eustermann . . . . 25895 1 2 Wing-Fung Wu . . . . 25895 1 3 Marie-France Langelier . . . . 25895 1 4 Ji-Chun Yang . . . . 25895 1 5 Laura Easton . E. . . 25895 1 6 Amanda Riccio . . . . 25895 1 7 John Pascal . M. . . 25895 1 8 David Neuhaus . . . . 25895 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_wga_free _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_wga_free _Assembly.Entry_ID 25895 _Assembly.ID 1 _Assembly.Name PARP-1_WGR_free _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PARP-1_525-645 1 $PARP-1_525-645 A . yes native no no . . . 25895 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PARP-1_525-645 _Entity.Sf_category entity _Entity.Sf_framecode PARP-1_525-645 _Entity.Entry_ID 25895 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PARP-1_525-645 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKLTLKGGAAVDPDSGLEHS AHVLEKGGKVFSATLGLVDI VKGTNSYYKLQLLEDDKENR YWIFRSWGRVGTVIGSNKLE QMPSKEDAIEHFMKLYEEKT GNAWHSKNFTKYPKKFYPLE IDYGQDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1 _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _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 1 523 MET . 25895 1 2 524 LYS . 25895 1 3 525 LEU . 25895 1 4 526 THR . 25895 1 5 527 LEU . 25895 1 6 528 LYS . 25895 1 7 529 GLY . 25895 1 8 530 GLY . 25895 1 9 531 ALA . 25895 1 10 532 ALA . 25895 1 11 533 VAL . 25895 1 12 534 ASP . 25895 1 13 535 PRO . 25895 1 14 536 ASP . 25895 1 15 537 SER . 25895 1 16 538 GLY . 25895 1 17 539 LEU . 25895 1 18 540 GLU . 25895 1 19 541 HIS . 25895 1 20 542 SER . 25895 1 21 543 ALA . 25895 1 22 544 HIS . 25895 1 23 545 VAL . 25895 1 24 546 LEU . 25895 1 25 547 GLU . 25895 1 26 548 LYS . 25895 1 27 549 GLY . 25895 1 28 550 GLY . 25895 1 29 551 LYS . 25895 1 30 552 VAL . 25895 1 31 553 PHE . 25895 1 32 554 SER . 25895 1 33 555 ALA . 25895 1 34 556 THR . 25895 1 35 557 LEU . 25895 1 36 558 GLY . 25895 1 37 559 LEU . 25895 1 38 560 VAL . 25895 1 39 561 ASP . 25895 1 40 562 ILE . 25895 1 41 563 VAL . 25895 1 42 564 LYS . 25895 1 43 565 GLY . 25895 1 44 566 THR . 25895 1 45 567 ASN . 25895 1 46 568 SER . 25895 1 47 569 TYR . 25895 1 48 570 TYR . 25895 1 49 571 LYS . 25895 1 50 572 LEU . 25895 1 51 573 GLN . 25895 1 52 574 LEU . 25895 1 53 575 LEU . 25895 1 54 576 GLU . 25895 1 55 577 ASP . 25895 1 56 578 ASP . 25895 1 57 579 LYS . 25895 1 58 580 GLU . 25895 1 59 581 ASN . 25895 1 60 582 ARG . 25895 1 61 583 TYR . 25895 1 62 584 TRP . 25895 1 63 585 ILE . 25895 1 64 586 PHE . 25895 1 65 587 ARG . 25895 1 66 588 SER . 25895 1 67 589 TRP . 25895 1 68 590 GLY . 25895 1 69 591 ARG . 25895 1 70 592 VAL . 25895 1 71 593 GLY . 25895 1 72 594 THR . 25895 1 73 595 VAL . 25895 1 74 596 ILE . 25895 1 75 597 GLY . 25895 1 76 598 SER . 25895 1 77 599 ASN . 25895 1 78 600 LYS . 25895 1 79 601 LEU . 25895 1 80 602 GLU . 25895 1 81 603 GLN . 25895 1 82 604 MET . 25895 1 83 605 PRO . 25895 1 84 606 SER . 25895 1 85 607 LYS . 25895 1 86 608 GLU . 25895 1 87 609 ASP . 25895 1 88 610 ALA . 25895 1 89 611 ILE . 25895 1 90 612 GLU . 25895 1 91 613 HIS . 25895 1 92 614 PHE . 25895 1 93 615 MET . 25895 1 94 616 LYS . 25895 1 95 617 LEU . 25895 1 96 618 TYR . 25895 1 97 619 GLU . 25895 1 98 620 GLU . 25895 1 99 621 LYS . 25895 1 100 622 THR . 25895 1 101 623 GLY . 25895 1 102 624 ASN . 25895 1 103 625 ALA . 25895 1 104 626 TRP . 25895 1 105 627 HIS . 25895 1 106 628 SER . 25895 1 107 629 LYS . 25895 1 108 630 ASN . 25895 1 109 631 PHE . 25895 1 110 632 THR . 25895 1 111 633 LYS . 25895 1 112 634 TYR . 25895 1 113 635 PRO . 25895 1 114 636 LYS . 25895 1 115 637 LYS . 25895 1 116 638 PHE . 25895 1 117 639 TYR . 25895 1 118 640 PRO . 25895 1 119 641 LEU . 25895 1 120 642 GLU . 25895 1 121 643 ILE . 25895 1 122 644 ASP . 25895 1 123 645 TYR . 25895 1 124 646 GLY . 25895 1 125 647 GLN . 25895 1 126 648 ASP . 25895 1 127 649 GLU . 25895 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25895 1 . LYS 2 2 25895 1 . LEU 3 3 25895 1 . THR 4 4 25895 1 . LEU 5 5 25895 1 . LYS 6 6 25895 1 . GLY 7 7 25895 1 . GLY 8 8 25895 1 . ALA 9 9 25895 1 . ALA 10 10 25895 1 . VAL 11 11 25895 1 . ASP 12 12 25895 1 . PRO 13 13 25895 1 . ASP 14 14 25895 1 . SER 15 15 25895 1 . GLY 16 16 25895 1 . LEU 17 17 25895 1 . GLU 18 18 25895 1 . HIS 19 19 25895 1 . SER 20 20 25895 1 . ALA 21 21 25895 1 . HIS 22 22 25895 1 . VAL 23 23 25895 1 . LEU 24 24 25895 1 . GLU 25 25 25895 1 . LYS 26 26 25895 1 . GLY 27 27 25895 1 . GLY 28 28 25895 1 . LYS 29 29 25895 1 . VAL 30 30 25895 1 . PHE 31 31 25895 1 . SER 32 32 25895 1 . ALA 33 33 25895 1 . THR 34 34 25895 1 . LEU 35 35 25895 1 . GLY 36 36 25895 1 . LEU 37 37 25895 1 . VAL 38 38 25895 1 . ASP 39 39 25895 1 . ILE 40 40 25895 1 . VAL 41 41 25895 1 . LYS 42 42 25895 1 . GLY 43 43 25895 1 . THR 44 44 25895 1 . ASN 45 45 25895 1 . SER 46 46 25895 1 . TYR 47 47 25895 1 . TYR 48 48 25895 1 . LYS 49 49 25895 1 . LEU 50 50 25895 1 . GLN 51 51 25895 1 . LEU 52 52 25895 1 . LEU 53 53 25895 1 . GLU 54 54 25895 1 . ASP 55 55 25895 1 . ASP 56 56 25895 1 . LYS 57 57 25895 1 . GLU 58 58 25895 1 . ASN 59 59 25895 1 . ARG 60 60 25895 1 . TYR 61 61 25895 1 . TRP 62 62 25895 1 . ILE 63 63 25895 1 . PHE 64 64 25895 1 . ARG 65 65 25895 1 . SER 66 66 25895 1 . TRP 67 67 25895 1 . GLY 68 68 25895 1 . ARG 69 69 25895 1 . VAL 70 70 25895 1 . GLY 71 71 25895 1 . THR 72 72 25895 1 . VAL 73 73 25895 1 . ILE 74 74 25895 1 . GLY 75 75 25895 1 . SER 76 76 25895 1 . ASN 77 77 25895 1 . LYS 78 78 25895 1 . LEU 79 79 25895 1 . GLU 80 80 25895 1 . GLN 81 81 25895 1 . MET 82 82 25895 1 . PRO 83 83 25895 1 . SER 84 84 25895 1 . LYS 85 85 25895 1 . GLU 86 86 25895 1 . ASP 87 87 25895 1 . ALA 88 88 25895 1 . ILE 89 89 25895 1 . GLU 90 90 25895 1 . HIS 91 91 25895 1 . PHE 92 92 25895 1 . MET 93 93 25895 1 . LYS 94 94 25895 1 . LEU 95 95 25895 1 . TYR 96 96 25895 1 . GLU 97 97 25895 1 . GLU 98 98 25895 1 . LYS 99 99 25895 1 . THR 100 100 25895 1 . GLY 101 101 25895 1 . ASN 102 102 25895 1 . ALA 103 103 25895 1 . TRP 104 104 25895 1 . HIS 105 105 25895 1 . SER 106 106 25895 1 . LYS 107 107 25895 1 . ASN 108 108 25895 1 . PHE 109 109 25895 1 . THR 110 110 25895 1 . LYS 111 111 25895 1 . TYR 112 112 25895 1 . PRO 113 113 25895 1 . LYS 114 114 25895 1 . LYS 115 115 25895 1 . PHE 116 116 25895 1 . TYR 117 117 25895 1 . PRO 118 118 25895 1 . LEU 119 119 25895 1 . GLU 120 120 25895 1 . ILE 121 121 25895 1 . ASP 122 122 25895 1 . TYR 123 123 25895 1 . GLY 124 124 25895 1 . GLN 125 125 25895 1 . ASP 126 126 25895 1 . GLU 127 127 25895 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25895 _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 $PARP-1_525-645 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25895 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25895 _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 $PARP-1_525-645 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21 DE3 . . . . Pet13 . . . 25895 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25895 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'free PARP-1 WGR domain 15N,13C,2H labelled' _Sample.Aggregate_sample_number . _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 PARP-1_525-645 '[U-13C; U-15N; U-2H]' . . 1 $PARP-1_525-645 . protein 0.2 . . mM . . . . 25895 1 2 TRIS [U-2H] . . . . . buffer 50 . . mM . . . . 25895 1 3 DTT [U-2H] . . . . . . 1 . . mM . . . . 25895 1 4 ZnSO4 'natural abundance' . . . . . . 0.1 . . mM . . . . 25895 1 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25895 1 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25895 1 7 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 25895 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25895 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'free PARP-1 WGR domain 15N,13C labelled' _Sample.Aggregate_sample_number . _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 PARP-1_525-645 '[U-13C; U-15N]' . . 1 $PARP-1_525-645 . protein 0.2 . . mM . . . . 25895 2 2 TRIS [U-2H] . . . . . buffer 50 . . mM . . . . 25895 2 3 DTT [U-2H] . . . . . . 1 . . mM . . . . 25895 2 4 ZnSO4 'natural abundance' . . . . . . 0.1 . . mM . . . . 25895 2 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25895 2 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25895 2 7 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 25895 2 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 25895 _Sample_condition_list.ID 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' 0.25 . M 25895 1 pH 7.2 . pH 25895 1 pressure 1 . atm 25895 1 temperature 303 . K 25895 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25895 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25895 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25895 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25895 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25895 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25895 2 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 25895 _Software.ID 3 _Software.Name Analysis _Software.Version 2.4.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25895 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25895 3 'data analysis' 25895 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25895 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25895 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25895 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_av800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode av800 _NMR_spectrometer.Entry_ID 25895 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance I' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_av700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode av700 _NMR_spectrometer.Entry_ID 25895 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II+' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_dmx600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode dmx600 _NMR_spectrometer.Entry_ID 25895 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_drx500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode drx500 _NMR_spectrometer.Entry_ID 25895 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25895 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 av800 Bruker 'Avance I' . 800 . . . 25895 1 2 av700 Bruker 'Avance II+' . 700 . . . 25895 1 3 dmx600 Bruker DMX . 600 . . . 25895 1 4 drx500 Bruker DRX . 500 . . . 25895 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25895 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $av800 . . . . . . . . . . . . . . . . 25895 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $dmx600 . . . . . . . . . . . . . . . . 25895 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $dmx600 . . . . . . . . . . . . . . . . 25895 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $dmx600 . . . . . . . . . . . . . . . . 25895 1 5 '3D CBCANH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $dmx600 . . . . . . . . . . . . . . . . 25895 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $dmx600 . . . . . . . . . . . . . . . . 25895 1 7 '3D HBHANH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $dmx600 . . . . . . . . . . . . . . . . 25895 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25895 _Chem_shift_reference.ID 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' . . . . 25895 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . 25895 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 25895 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_free_WGR _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode free_WGR _Assigned_chem_shift_list.Entry_ID 25895 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 25895 1 3 '2D 1H-13C HSQC' 2 $sample_2 isotropic 25895 1 4 '3D CBCA(CO)NH' 2 $sample_2 isotropic 25895 1 5 '3D CBCANH' 2 $sample_2 isotropic 25895 1 6 '3D HBHA(CO)NH' 2 $sample_2 isotropic 25895 1 7 '3D HBHANH' 2 $sample_2 isotropic 25895 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 1 1 MET HA H 1 4.524 0.02 . 1 . . . . 523 MET HA . 25895 1 2 . 1 1 1 1 MET HB2 H 1 2.067 0.02 . 1 . . . . 523 MET HB* . 25895 1 3 . 1 1 1 1 MET HB3 H 1 2.067 0.02 . 1 . . . . 523 MET HB* . 25895 1 4 . 1 1 1 1 MET CA C 13 55.787 0.1 . 1 . . . . 523 MET CA . 25895 1 5 . 1 1 1 1 MET CB C 13 33.384 0.1 . 1 . . . . 523 MET CB . 25895 1 6 . 1 1 2 2 LYS H H 1 8.502 0.02 . 1 . . . . 524 LYS HN . 25895 1 7 . 1 1 2 2 LYS HA H 1 4.387 0.02 . 1 . . . . 524 LYS HA . 25895 1 8 . 1 1 2 2 LYS HB2 H 1 1.841 0.02 . 1 . . . . 524 LYS HB* . 25895 1 9 . 1 1 2 2 LYS HB3 H 1 1.841 0.02 . 1 . . . . 524 LYS HB* . 25895 1 10 . 1 1 2 2 LYS CA C 13 56.428 0.1 . 1 . . . . 524 LYS CA . 25895 1 11 . 1 1 2 2 LYS CB C 13 33.024 0.1 . 1 . . . . 524 LYS CB . 25895 1 12 . 1 1 2 2 LYS N N 15 123.507 0.1 . 1 . . . . 524 LYS N . 25895 1 13 . 1 1 3 3 LEU H H 1 8.399 0.02 . 1 . . . . 525 LEU HN . 25895 1 14 . 1 1 3 3 LEU HA H 1 4.469 0.02 . 1 . . . . 525 LEU HA . 25895 1 15 . 1 1 3 3 LEU HB2 H 1 1.664 0.02 . 1 . . . . 525 LEU HB* . 25895 1 16 . 1 1 3 3 LEU HB3 H 1 1.664 0.02 . 1 . . . . 525 LEU HB* . 25895 1 17 . 1 1 3 3 LEU CA C 13 55.240 0.1 . 1 . . . . 525 LEU CA . 25895 1 18 . 1 1 3 3 LEU CB C 13 42.592 0.1 . 1 . . . . 525 LEU CB . 25895 1 19 . 1 1 3 3 LEU N N 15 124.427 0.1 . 1 . . . . 525 LEU N . 25895 1 20 . 1 1 4 4 THR H H 1 8.192 0.02 . 1 . . . . 526 THR HN . 25895 1 21 . 1 1 4 4 THR HA H 1 4.401 0.02 . 1 . . . . 526 THR HA . 25895 1 22 . 1 1 4 4 THR HB H 1 4.251 0.02 . 1 . . . . 526 THR HB . 25895 1 23 . 1 1 4 4 THR CA C 13 61.775 0.1 . 1 . . . . 526 THR CA . 25895 1 24 . 1 1 4 4 THR CB C 13 69.826 0.1 . 1 . . . . 526 THR CB . 25895 1 25 . 1 1 4 4 THR N N 15 115.788 0.1 . 1 . . . . 526 THR N . 25895 1 26 . 1 1 5 5 LEU H H 1 8.316 0.02 . 1 . . . . 527 LEU HN . 25895 1 27 . 1 1 5 5 LEU HA H 1 4.415 0.02 . 1 . . . . 527 LEU HA . 25895 1 28 . 1 1 5 5 LEU HB2 H 1 1.671 0.02 . 1 . . . . 527 LEU HB* . 25895 1 29 . 1 1 5 5 LEU HB3 H 1 1.671 0.02 . 1 . . . . 527 LEU HB* . 25895 1 30 . 1 1 5 5 LEU CA C 13 55.240 0.1 . 1 . . . . 527 LEU CA . 25895 1 31 . 1 1 5 5 LEU CB C 13 42.373 0.1 . 1 . . . . 527 LEU CB . 25895 1 32 . 1 1 5 5 LEU N N 15 124.942 0.1 . 1 . . . . 527 LEU N . 25895 1 33 . 1 1 6 6 LYS H H 1 8.375 0.02 . 1 . . . . 528 LYS HN . 25895 1 34 . 1 1 6 6 LYS HA H 1 4.401 0.02 . 1 . . . . 528 LYS HA . 25895 1 35 . 1 1 6 6 LYS HB2 H 1 1.835 0.02 . 2 . . . . 528 LYS HB2 . 25895 1 36 . 1 1 6 6 LYS HB3 H 1 1.923 0.02 . 2 . . . . 528 LYS HB3 . 25895 1 37 . 1 1 6 6 LYS CA C 13 56.397 0.1 . 1 . . . . 528 LYS CA . 25895 1 38 . 1 1 6 6 LYS CB C 13 33.040 0.1 . 1 . . . . 528 LYS CB . 25895 1 39 . 1 1 6 6 LYS N N 15 122.047 0.1 . 1 . . . . 528 LYS N . 25895 1 40 . 1 1 7 7 GLY H H 1 8.459 0.02 . 1 . . . . 529 GLY HN . 25895 1 41 . 1 1 7 7 GLY HA2 H 1 4.053 0.02 . 1 . . . . 529 GLY HA* . 25895 1 42 . 1 1 7 7 GLY HA3 H 1 4.053 0.02 . 1 . . . . 529 GLY HA* . 25895 1 43 . 1 1 7 7 GLY CA C 13 45.406 0.1 . 1 . . . . 529 GLY CA . 25895 1 44 . 1 1 7 7 GLY N N 15 110.334 0.1 . 1 . . . . 529 GLY N . 25895 1 45 . 1 1 8 8 GLY H H 1 8.363 0.02 . 1 . . . . 530 GLY HN . 25895 1 46 . 1 1 8 8 GLY HA2 H 1 4.060 0.02 . 1 . . . . 530 GLY HA* . 25895 1 47 . 1 1 8 8 GLY HA3 H 1 4.060 0.02 . 1 . . . . 530 GLY HA* . 25895 1 48 . 1 1 8 8 GLY CA C 13 45.484 0.1 . 1 . . . . 530 GLY CA . 25895 1 49 . 1 1 8 8 GLY N N 15 108.873 0.1 . 1 . . . . 530 GLY N . 25895 1 50 . 1 1 9 9 ALA H H 1 8.253 0.02 . 1 . . . . 531 ALA HN . 25895 1 51 . 1 1 9 9 ALA HA H 1 4.497 0.02 . 1 . . . . 531 ALA HA . 25895 1 52 . 1 1 9 9 ALA HB1 H 1 1.452 0.02 . 1 . . . . 531 ALA HB . 25895 1 53 . 1 1 9 9 ALA HB2 H 1 1.452 0.02 . 1 . . . . 531 ALA HB . 25895 1 54 . 1 1 9 9 ALA HB3 H 1 1.452 0.02 . 1 . . . . 531 ALA HB . 25895 1 55 . 1 1 9 9 ALA CA C 13 51.738 0.1 . 1 . . . . 531 ALA CA . 25895 1 56 . 1 1 9 9 ALA CB C 13 20.299 0.1 . 1 . . . . 531 ALA CB . 25895 1 57 . 1 1 9 9 ALA N N 15 122.703 0.1 . 1 . . . . 531 ALA N . 25895 1 58 . 1 1 10 10 ALA H H 1 8.035 0.02 . 1 . . . . 532 ALA HN . 25895 1 59 . 1 1 10 10 ALA HA H 1 4.476 0.02 . 1 . . . . 532 ALA HA . 25895 1 60 . 1 1 10 10 ALA HB1 H 1 1.364 0.02 . 1 . . . . 532 ALA HB . 25895 1 61 . 1 1 10 10 ALA HB2 H 1 1.364 0.02 . 1 . . . . 532 ALA HB . 25895 1 62 . 1 1 10 10 ALA HB3 H 1 1.364 0.02 . 1 . . . . 532 ALA HB . 25895 1 63 . 1 1 10 10 ALA CA C 13 51.300 0.1 . 1 . . . . 532 ALA CA . 25895 1 64 . 1 1 10 10 ALA CB C 13 19.423 0.1 . 1 . . . . 532 ALA CB . 25895 1 65 . 1 1 10 10 ALA N N 15 123.045 0.1 . 1 . . . . 532 ALA N . 25895 1 66 . 1 1 11 11 VAL H H 1 8.804 0.02 . 1 . . . . 533 VAL HN . 25895 1 67 . 1 1 11 11 VAL HA H 1 3.404 0.02 . 1 . . . . 533 VAL HA . 25895 1 68 . 1 1 11 11 VAL HB H 1 1.725 0.02 . 1 . . . . 533 VAL HB . 25895 1 69 . 1 1 11 11 VAL CA C 13 63.260 0.1 . 1 . . . . 533 VAL CA . 25895 1 70 . 1 1 11 11 VAL CB C 13 32.805 0.1 . 1 . . . . 533 VAL CB . 25895 1 71 . 1 1 11 11 VAL N N 15 125.276 0.1 . 1 . . . . 533 VAL N . 25895 1 72 . 1 1 12 12 ASP H H 1 9.026 0.02 . 1 . . . . 534 ASP HN . 25895 1 73 . 1 1 12 12 ASP HA H 1 4.476 0.02 . 1 . . . . 534 ASP HA . 25895 1 74 . 1 1 12 12 ASP HB2 H 1 2.701 0.02 . 1 . . . . 534 ASP HB* . 25895 1 75 . 1 1 12 12 ASP HB3 H 1 2.701 0.02 . 1 . . . . 534 ASP HB* . 25895 1 76 . 1 1 12 12 ASP CA C 13 52.629 0.1 . 1 . . . . 534 ASP CA . 25895 1 77 . 1 1 12 12 ASP CB C 13 43.046 0.1 . 1 . . . . 534 ASP CB . 25895 1 78 . 1 1 12 12 ASP N N 15 130.246 0.1 . 1 . . . . 534 ASP N . 25895 1 79 . 1 1 13 13 PRO HA H 1 4.165 0.02 . 1 . . . . 535 PRO HA . 25895 1 80 . 1 1 13 13 PRO HB2 H 1 1.965 0.02 . 2 . . . . 535 PRO HB2 . 25895 1 81 . 1 1 13 13 PRO HB3 H 1 2.297 0.02 . 2 . . . . 535 PRO HB3 . 25895 1 82 . 1 1 13 13 PRO CA C 13 64.636 0.1 . 1 . . . . 535 PRO CA . 25895 1 83 . 1 1 13 13 PRO CB C 13 32.024 0.1 . 1 . . . . 535 PRO CB . 25895 1 84 . 1 1 14 14 ASP H H 1 9.214 0.02 . 1 . . . . 536 ASP HN . 25895 1 85 . 1 1 14 14 ASP CA C 13 56.209 0.1 . 1 . . . . 536 ASP CA . 25895 1 86 . 1 1 14 14 ASP CB C 13 39.669 0.1 . 1 . . . . 536 ASP CB . 25895 1 87 . 1 1 14 14 ASP N N 15 119.953 0.1 . 1 . . . . 536 ASP N . 25895 1 88 . 1 1 15 15 SER H H 1 7.666 0.02 . 1 . . . . 537 SER HN . 25895 1 89 . 1 1 15 15 SER HA H 1 3.514 0.02 . 1 . . . . 537 SER HA . 25895 1 90 . 1 1 15 15 SER HB2 H 1 2.483 0.02 . 2 . . . . 537 SER HB2 . 25895 1 91 . 1 1 15 15 SER HB3 H 1 3.159 0.02 . 2 . . . . 537 SER HB3 . 25895 1 92 . 1 1 15 15 SER CA C 13 60.446 0.1 . 1 . . . . 537 SER CA . 25895 1 93 . 1 1 15 15 SER CB C 13 64.370 0.1 . 1 . . . . 537 SER CB . 25895 1 94 . 1 1 15 15 SER N N 15 114.091 0.1 . 1 . . . . 537 SER N . 25895 1 95 . 1 1 16 16 GLY H H 1 7.275 0.02 . 1 . . . . 538 GLY HN . 25895 1 96 . 1 1 16 16 GLY HA2 H 1 3.964 0.02 . 1 . . . . 538 GLY HA* . 25895 1 97 . 1 1 16 16 GLY HA3 H 1 3.964 0.02 . 1 . . . . 538 GLY HA* . 25895 1 98 . 1 1 16 16 GLY CA C 13 46.032 0.1 . 1 . . . . 538 GLY CA . 25895 1 99 . 1 1 16 16 GLY N N 15 108.084 0.1 . 1 . . . . 538 GLY N . 25895 1 100 . 1 1 17 17 LEU H H 1 7.295 0.02 . 1 . . . . 539 LEU HN . 25895 1 101 . 1 1 17 17 LEU HB2 H 1 0.824 0.02 . 1 . . . . 539 LEU HB2 . 25895 1 102 . 1 1 17 17 LEU HB3 H 1 1.254 0.02 . 1 . . . . 539 LEU HB3 . 25895 1 103 . 1 1 17 17 LEU CA C 13 53.989 0.1 . 1 . . . . 539 LEU CA . 25895 1 104 . 1 1 17 17 LEU CB C 13 42.154 0.1 . 1 . . . . 539 LEU CB . 25895 1 105 . 1 1 17 17 LEU N N 15 118.514 0.1 . 1 . . . . 539 LEU N . 25895 1 106 . 1 1 18 18 GLU H H 1 8.993 0.02 . 1 . . . . 540 GLU HN . 25895 1 107 . 1 1 18 18 GLU CA C 13 59.555 0.1 . 1 . . . . 540 GLU CA . 25895 1 108 . 1 1 18 18 GLU CB C 13 28.991 0.1 . 1 . . . . 540 GLU CB . 25895 1 109 . 1 1 18 18 GLU N N 15 121.172 0.1 . 1 . . . . 540 GLU N . 25895 1 110 . 1 1 19 19 HIS H H 1 8.363 0.02 . 1 . . . . 541 HIS HN . 25895 1 111 . 1 1 19 19 HIS HA H 1 4.916 0.02 . 1 . . . . 541 HIS HA . 25895 1 112 . 1 1 19 19 HIS HB2 H 1 3.028 0.02 . 2 . . . . 541 HIS HB2 . 25895 1 113 . 1 1 19 19 HIS HB3 H 1 3.339 0.02 . 2 . . . . 541 HIS HB3 . 25895 1 114 . 1 1 19 19 HIS CA C 13 56.303 0.1 . 1 . . . . 541 HIS CA . 25895 1 115 . 1 1 19 19 HIS CB C 13 30.187 0.1 . 1 . . . . 541 HIS CB . 25895 1 116 . 1 1 19 19 HIS N N 15 114.677 0.1 . 1 . . . . 541 HIS N . 25895 1 117 . 1 1 20 20 SER H H 1 7.512 0.02 . 1 . . . . 542 SER HN . 25895 1 118 . 1 1 20 20 SER HA H 1 4.763 0.02 . 1 . . . . 542 SER HA . 25895 1 119 . 1 1 20 20 SER HB2 H 1 3.616 0.02 . 2 . . . . 542 SER HB2 . 25895 1 120 . 1 1 20 20 SER HB3 H 1 3.903 0.02 . 2 . . . . 542 SER HB3 . 25895 1 121 . 1 1 20 20 SER CA C 13 58.429 0.1 . 1 . . . . 542 SER CA . 25895 1 122 . 1 1 20 20 SER CB C 13 65.574 0.1 . 1 . . . . 542 SER CB . 25895 1 123 . 1 1 20 20 SER N N 15 112.727 0.1 . 1 . . . . 542 SER N . 25895 1 124 . 1 1 21 21 ALA H H 1 7.839 0.02 . 1 . . . . 543 ALA HN . 25895 1 125 . 1 1 21 21 ALA HA H 1 4.981 0.02 . 1 . . . . 543 ALA HA . 25895 1 126 . 1 1 21 21 ALA HB1 H 1 1.125 0.02 . 1 . . . . 543 ALA HB . 25895 1 127 . 1 1 21 21 ALA HB2 H 1 1.125 0.02 . 1 . . . . 543 ALA HB . 25895 1 128 . 1 1 21 21 ALA HB3 H 1 1.125 0.02 . 1 . . . . 543 ALA HB . 25895 1 129 . 1 1 21 21 ALA CA C 13 50.737 0.1 . 1 . . . . 543 ALA CA . 25895 1 130 . 1 1 21 21 ALA CB C 13 23.644 0.1 . 1 . . . . 543 ALA CB . 25895 1 131 . 1 1 21 21 ALA N N 15 124.468 0.1 . 1 . . . . 543 ALA N . 25895 1 132 . 1 1 22 22 HIS H H 1 8.052 0.02 . 1 . . . . 544 HIS HN . 25895 1 133 . 1 1 22 22 HIS HA H 1 4.961 0.02 . 1 . . . . 544 HIS HA . 25895 1 134 . 1 1 22 22 HIS HB2 H 1 3.391 0.02 . 1 . . . . 544 HIS HB* . 25895 1 135 . 1 1 22 22 HIS HB3 H 1 3.391 0.02 . 1 . . . . 544 HIS HB* . 25895 1 136 . 1 1 22 22 HIS CA C 13 53.817 0.1 . 1 . . . . 544 HIS CA . 25895 1 137 . 1 1 22 22 HIS CB C 13 31.508 0.1 . 1 . . . . 544 HIS CB . 25895 1 138 . 1 1 22 22 HIS N N 15 111.307 0.1 . 1 . . . . 544 HIS N . 25895 1 139 . 1 1 23 23 VAL H H 1 9.133 0.02 . 1 . . . . 545 VAL HN . 25895 1 140 . 1 1 23 23 VAL HA H 1 4.251 0.02 . 1 . . . . 545 VAL HA . 25895 1 141 . 1 1 23 23 VAL HB H 1 2.019 0.02 . 1 . . . . 545 VAL HB . 25895 1 142 . 1 1 23 23 VAL CA C 13 63.385 0.1 . 1 . . . . 545 VAL CA . 25895 1 143 . 1 1 23 23 VAL CB C 13 31.867 0.1 . 1 . . . . 545 VAL CB . 25895 1 144 . 1 1 23 23 VAL N N 15 122.838 0.1 . 1 . . . . 545 VAL N . 25895 1 145 . 1 1 24 24 LEU H H 1 8.675 0.02 . 1 . . . . 546 LEU HN . 25895 1 146 . 1 1 24 24 LEU HA H 1 4.449 0.02 . 1 . . . . 546 LEU HA . 25895 1 147 . 1 1 24 24 LEU HB2 H 1 1.316 0.02 . 2 . . . . 546 LEU HB2 . 25895 1 148 . 1 1 24 24 LEU HB3 H 1 1.702 0.02 . 2 . . . . 546 LEU HB3 . 25895 1 149 . 1 1 24 24 LEU CA C 13 56.694 0.1 . 1 . . . . 546 LEU CA . 25895 1 150 . 1 1 24 24 LEU CB C 13 43.812 0.1 . 1 . . . . 546 LEU CB . 25895 1 151 . 1 1 24 24 LEU N N 15 129.788 0.1 . 1 . . . . 546 LEU N . 25895 1 152 . 1 1 25 25 GLU H H 1 8.776 0.02 . 1 . . . . 547 GLU HN . 25895 1 153 . 1 1 25 25 GLU HA H 1 5.500 0.02 . 1 . . . . 547 GLU HA . 25895 1 154 . 1 1 25 25 GLU HB2 H 1 1.992 0.02 . 2 . . . . 547 GLU HB2 . 25895 1 155 . 1 1 25 25 GLU HB3 H 1 2.121 0.02 . 2 . . . . 547 GLU HB3 . 25895 1 156 . 1 1 25 25 GLU CA C 13 54.724 0.1 . 1 . . . . 547 GLU CA . 25895 1 157 . 1 1 25 25 GLU CB C 13 32.399 0.1 . 1 . . . . 547 GLU CB . 25895 1 158 . 1 1 25 25 GLU N N 15 126.722 0.1 . 1 . . . . 547 GLU N . 25895 1 159 . 1 1 26 26 LYS H H 1 8.775 0.02 . 1 . . . . 548 LYS HN . 25895 1 160 . 1 1 26 26 LYS HA H 1 4.674 0.02 . 1 . . . . 548 LYS HA . 25895 1 161 . 1 1 26 26 LYS CA C 13 56.788 0.1 . 1 . . . . 548 LYS CA . 25895 1 162 . 1 1 26 26 LYS CB C 13 36.229 0.1 . 1 . . . . 548 LYS CB . 25895 1 163 . 1 1 26 26 LYS N N 15 124.075 0.1 . 1 . . . . 548 LYS N . 25895 1 164 . 1 1 27 27 GLY HA2 H 1 4.036 0.02 . 1 . . . . 549 GLY HA* . 25895 1 165 . 1 1 27 27 GLY HA3 H 1 4.036 0.02 . 1 . . . . 549 GLY HA* . 25895 1 166 . 1 1 27 27 GLY CA C 13 47.142 0.1 . 1 . . . . 549 GLY CA . 25895 1 167 . 1 1 28 28 GLY H H 1 9.044 0.02 . 1 . . . . 550 GLY HN . 25895 1 168 . 1 1 28 28 GLY HA2 H 1 3.766 0.02 . 2 . . . . 550 GLY HA2 . 25895 1 169 . 1 1 28 28 GLY HA3 H 1 4.285 0.02 . 2 . . . . 550 GLY HA3 . 25895 1 170 . 1 1 28 28 GLY CA C 13 45.062 0.1 . 1 . . . . 550 GLY CA . 25895 1 171 . 1 1 28 28 GLY N N 15 107.126 0.1 . 1 . . . . 550 GLY N . 25895 1 172 . 1 1 29 29 LYS H H 1 7.701 0.02 . 1 . . . . 551 LYS HN . 25895 1 173 . 1 1 29 29 LYS HA H 1 4.742 0.02 . 1 . . . . 551 LYS HA . 25895 1 174 . 1 1 29 29 LYS HB2 H 1 1.657 0.02 . 2 . . . . 551 LYS HB2 . 25895 1 175 . 1 1 29 29 LYS HB3 H 1 1.835 0.02 . 2 . . . . 551 LYS HB3 . 25895 1 176 . 1 1 29 29 LYS CA C 13 54.505 0.1 . 1 . . . . 551 LYS CA . 25895 1 177 . 1 1 29 29 LYS CB C 13 34.760 0.1 . 1 . . . . 551 LYS CB . 25895 1 178 . 1 1 29 29 LYS N N 15 119.900 0.1 . 1 . . . . 551 LYS N . 25895 1 179 . 1 1 30 30 VAL H H 1 8.510 0.02 . 1 . . . . 552 VAL HN . 25895 1 180 . 1 1 30 30 VAL HA H 1 4.688 0.02 . 1 . . . . 552 VAL HA . 25895 1 181 . 1 1 30 30 VAL HB H 1 2.237 0.02 . 1 . . . . 552 VAL HB . 25895 1 182 . 1 1 30 30 VAL CA C 13 61.728 0.1 . 1 . . . . 552 VAL CA . 25895 1 183 . 1 1 30 30 VAL CB C 13 33.009 0.1 . 1 . . . . 552 VAL CB . 25895 1 184 . 1 1 30 30 VAL N N 15 122.349 0.1 . 1 . . . . 552 VAL N . 25895 1 185 . 1 1 31 31 PHE H H 1 9.170 0.02 . 1 . . . . 553 PHE HN . 25895 1 186 . 1 1 31 31 PHE HA H 1 4.224 0.02 . 1 . . . . 553 PHE HA . 25895 1 187 . 1 1 31 31 PHE HB2 H 1 2.134 0.02 . 2 . . . . 553 PHE HB2 . 25895 1 188 . 1 1 31 31 PHE HB3 H 1 3.102 0.02 . 2 . . . . 553 PHE HB3 . 25895 1 189 . 1 1 31 31 PHE CA C 13 58.023 0.1 . 1 . . . . 553 PHE CA . 25895 1 190 . 1 1 31 31 PHE CB C 13 37.027 0.1 . 1 . . . . 553 PHE CB . 25895 1 191 . 1 1 31 31 PHE N N 15 129.303 0.1 . 1 . . . . 553 PHE N . 25895 1 192 . 1 1 32 32 SER H H 1 8.451 0.02 . 1 . . . . 554 SER HN . 25895 1 193 . 1 1 32 32 SER HA H 1 5.732 0.02 . 1 . . . . 554 SER HA . 25895 1 194 . 1 1 32 32 SER HB2 H 1 3.875 0.02 . 1 . . . . 554 SER HB* . 25895 1 195 . 1 1 32 32 SER HB3 H 1 3.875 0.02 . 1 . . . . 554 SER HB* . 25895 1 196 . 1 1 32 32 SER CA C 13 57.241 0.1 . 1 . . . . 554 SER CA . 25895 1 197 . 1 1 32 32 SER CB C 13 64.714 0.1 . 1 . . . . 554 SER CB . 25895 1 198 . 1 1 32 32 SER N N 15 116.111 0.1 . 1 . . . . 554 SER N . 25895 1 199 . 1 1 33 33 ALA H H 1 9.793 0.02 . 1 . . . . 555 ALA HN . 25895 1 200 . 1 1 33 33 ALA HA H 1 5.316 0.02 . 1 . . . . 555 ALA HA . 25895 1 201 . 1 1 33 33 ALA HB1 H 1 1.848 0.02 . 1 . . . . 555 ALA HB . 25895 1 202 . 1 1 33 33 ALA HB2 H 1 1.848 0.02 . 1 . . . . 555 ALA HB . 25895 1 203 . 1 1 33 33 ALA HB3 H 1 1.848 0.02 . 1 . . . . 555 ALA HB . 25895 1 204 . 1 1 33 33 ALA CA C 13 51.941 0.1 . 1 . . . . 555 ALA CA . 25895 1 205 . 1 1 33 33 ALA CB C 13 22.096 0.1 . 1 . . . . 555 ALA CB . 25895 1 206 . 1 1 33 33 ALA N N 15 130.573 0.1 . 1 . . . . 555 ALA N . 25895 1 207 . 1 1 34 34 THR H H 1 9.119 0.02 . 1 . . . . 556 THR HN . 25895 1 208 . 1 1 34 34 THR HA H 1 4.831 0.02 . 1 . . . . 556 THR HA . 25895 1 209 . 1 1 34 34 THR HB H 1 4.299 0.02 . 1 . . . . 556 THR HB . 25895 1 210 . 1 1 34 34 THR CA C 13 62.885 0.1 . 1 . . . . 556 THR CA . 25895 1 211 . 1 1 34 34 THR CB C 13 70.256 0.1 . 1 . . . . 556 THR CB . 25895 1 212 . 1 1 34 34 THR N N 15 120.448 0.1 . 1 . . . . 556 THR N . 25895 1 213 . 1 1 35 35 LEU H H 1 9.495 0.02 . 1 . . . . 557 LEU HN . 25895 1 214 . 1 1 35 35 LEU HA H 1 5.309 0.02 . 1 . . . . 557 LEU HA . 25895 1 215 . 1 1 35 35 LEU HB2 H 1 1.606 0.02 . 2 . . . . 557 LEU HB2 . 25895 1 216 . 1 1 35 35 LEU HB3 H 1 2.236 0.02 . 2 . . . . 557 LEU HB3 . 25895 1 217 . 1 1 35 35 LEU CA C 13 52.598 0.1 . 1 . . . . 557 LEU CA . 25895 1 218 . 1 1 35 35 LEU CB C 13 45.609 0.1 . 1 . . . . 557 LEU CB . 25895 1 219 . 1 1 35 35 LEU N N 15 126.998 0.1 . 1 . . . . 557 LEU N . 25895 1 220 . 1 1 36 36 GLY H H 1 9.370 0.02 . 1 . . . . 558 GLY HN . 25895 1 221 . 1 1 36 36 GLY HA2 H 1 3.712 0.02 . 2 . . . . 558 GLY HA2 . 25895 1 222 . 1 1 36 36 GLY HA3 H 1 5.398 0.02 . 2 . . . . 558 GLY HA3 . 25895 1 223 . 1 1 36 36 GLY CA C 13 44.593 0.1 . 1 . . . . 558 GLY CA . 25895 1 224 . 1 1 36 36 GLY N N 15 108.405 0.1 . 1 . . . . 558 GLY N . 25895 1 225 . 1 1 37 37 LEU H H 1 7.806 0.02 . 1 . . . . 559 LEU HN . 25895 1 226 . 1 1 37 37 LEU HA H 1 4.196 0.02 . 1 . . . . 559 LEU HA . 25895 1 227 . 1 1 37 37 LEU HB2 H 1 0.182 0.02 . 2 . . . . 559 LEU HB2 . 25895 1 228 . 1 1 37 37 LEU HB3 H 1 0.807 0.02 . 2 . . . . 559 LEU HB3 . 25895 1 229 . 1 1 37 37 LEU CA C 13 55.834 0.1 . 1 . . . . 559 LEU CA . 25895 1 230 . 1 1 37 37 LEU CB C 13 44.415 0.1 . 1 . . . . 559 LEU CB . 25895 1 231 . 1 1 37 37 LEU N N 15 117.916 0.1 . 1 . . . . 559 LEU N . 25895 1 232 . 1 1 38 38 VAL H H 1 8.155 0.02 . 1 . . . . 560 VAL HN . 25895 1 233 . 1 1 38 38 VAL HA H 1 4.633 0.02 . 1 . . . . 560 VAL HA . 25895 1 234 . 1 1 38 38 VAL HB H 1 2.073 0.02 . 1 . . . . 560 VAL HB . 25895 1 235 . 1 1 38 38 VAL CA C 13 61.650 0.1 . 1 . . . . 560 VAL CA . 25895 1 236 . 1 1 38 38 VAL CB C 13 33.462 0.1 . 1 . . . . 560 VAL CB . 25895 1 237 . 1 1 38 38 VAL N N 15 128.381 0.1 . 1 . . . . 560 VAL N . 25895 1 238 . 1 1 39 39 ASP H H 1 8.553 0.02 . 1 . . . . 561 ASP HN . 25895 1 239 . 1 1 39 39 ASP HA H 1 4.906 0.02 . 1 . . . . 561 ASP HA . 25895 1 240 . 1 1 39 39 ASP HB2 H 1 2.401 0.02 . 2 . . . . 561 ASP HB2 . 25895 1 241 . 1 1 39 39 ASP HB3 H 1 3.111 0.02 . 2 . . . . 561 ASP HB3 . 25895 1 242 . 1 1 39 39 ASP CA C 13 52.895 0.1 . 1 . . . . 561 ASP CA . 25895 1 243 . 1 1 39 39 ASP CB C 13 42.092 0.1 . 1 . . . . 561 ASP CB . 25895 1 244 . 1 1 39 39 ASP N N 15 127.477 0.1 . 1 . . . . 561 ASP N . 25895 1 245 . 1 1 40 40 ILE H H 1 8.639 0.02 . 1 . . . . 562 ILE HN . 25895 1 246 . 1 1 40 40 ILE HA H 1 4.101 0.02 . 1 . . . . 562 ILE HA . 25895 1 247 . 1 1 40 40 ILE HB H 1 2.053 0.02 . 1 . . . . 562 ILE HB . 25895 1 248 . 1 1 40 40 ILE CA C 13 63.244 0.1 . 1 . . . . 562 ILE CA . 25895 1 249 . 1 1 40 40 ILE CB C 13 38.262 0.1 . 1 . . . . 562 ILE CB . 25895 1 250 . 1 1 40 40 ILE N N 15 123.761 0.1 . 1 . . . . 562 ILE N . 25895 1 251 . 1 1 41 41 VAL H H 1 8.079 0.02 . 1 . . . . 563 VAL HN . 25895 1 252 . 1 1 41 41 VAL HA H 1 3.882 0.02 . 1 . . . . 563 VAL HA . 25895 1 253 . 1 1 41 41 VAL HB H 1 2.278 0.02 . 1 . . . . 563 VAL HB . 25895 1 254 . 1 1 41 41 VAL CA C 13 65.511 0.1 . 1 . . . . 563 VAL CA . 25895 1 255 . 1 1 41 41 VAL CB C 13 31.789 0.1 . 1 . . . . 563 VAL CB . 25895 1 256 . 1 1 41 41 VAL N N 15 122.309 0.1 . 1 . . . . 563 VAL N . 25895 1 257 . 1 1 42 42 LYS H H 1 7.886 0.02 . 1 . . . . 564 LYS HN . 25895 1 258 . 1 1 42 42 LYS HA H 1 4.299 0.02 . 1 . . . . 564 LYS HA . 25895 1 259 . 1 1 42 42 LYS HB2 H 1 1.671 0.02 . 2 . . . . 564 LYS HB2 . 25895 1 260 . 1 1 42 42 LYS HB3 H 1 1.944 0.02 . 2 . . . . 564 LYS HB3 . 25895 1 261 . 1 1 42 42 LYS CA C 13 56.444 0.1 . 1 . . . . 564 LYS CA . 25895 1 262 . 1 1 42 42 LYS CB C 13 33.353 0.1 . 1 . . . . 564 LYS CB . 25895 1 263 . 1 1 42 42 LYS N N 15 117.620 0.1 . 1 . . . . 564 LYS N . 25895 1 264 . 1 1 43 43 GLY H H 1 8.153 0.02 . 1 . . . . 565 GLY HN . 25895 1 265 . 1 1 43 43 GLY HA2 H 1 3.951 0.02 . 2 . . . . 565 GLY HA2 . 25895 1 266 . 1 1 43 43 GLY HA3 H 1 4.128 0.02 . 2 . . . . 565 GLY HA3 . 25895 1 267 . 1 1 43 43 GLY CA C 13 46.360 0.1 . 1 . . . . 565 GLY CA . 25895 1 268 . 1 1 43 43 GLY N N 15 108.460 0.1 . 1 . . . . 565 GLY N . 25895 1 269 . 1 1 44 44 THR H H 1 7.662 0.02 . 1 . . . . 566 THR HN . 25895 1 270 . 1 1 44 44 THR HA H 1 4.571 0.02 . 1 . . . . 566 THR HA . 25895 1 271 . 1 1 44 44 THR HB H 1 4.138 0.02 . 1 . . . . 566 THR HB . 25895 1 272 . 1 1 44 44 THR CA C 13 60.508 0.1 . 1 . . . . 566 THR CA . 25895 1 273 . 1 1 44 44 THR N N 15 110.364 0.1 . 1 . . . . 566 THR N . 25895 1 274 . 1 1 45 45 ASN H H 1 8.822 0.02 . 1 . . . . 567 ASN HN . 25895 1 275 . 1 1 45 45 ASN HA H 1 5.370 0.02 . 1 . . . . 567 ASN HA . 25895 1 276 . 1 1 45 45 ASN HB2 H 1 2.790 0.02 . 2 . . . . 567 ASN HB2 . 25895 1 277 . 1 1 45 45 ASN HB3 H 1 3.022 0.02 . 2 . . . . 567 ASN HB3 . 25895 1 278 . 1 1 45 45 ASN CA C 13 52.754 0.1 . 1 . . . . 567 ASN CA . 25895 1 279 . 1 1 45 45 ASN CB C 13 39.762 0.1 . 1 . . . . 567 ASN CB . 25895 1 280 . 1 1 45 45 ASN N N 15 123.209 0.1 . 1 . . . . 567 ASN N . 25895 1 281 . 1 1 46 46 SER H H 1 8.728 0.02 . 1 . . . . 568 SER HN . 25895 1 282 . 1 1 46 46 SER HA H 1 5.561 0.02 . 1 . . . . 568 SER HA . 25895 1 283 . 1 1 46 46 SER HB2 H 1 3.841 0.02 . 2 . . . . 568 SER HB2 . 25895 1 284 . 1 1 46 46 SER HB3 H 1 4.333 0.02 . 2 . . . . 568 SER HB3 . 25895 1 285 . 1 1 46 46 SER CA C 13 58.398 0.1 . 1 . . . . 568 SER CA . 25895 1 286 . 1 1 46 46 SER CB C 13 65.902 0.1 . 1 . . . . 568 SER CB . 25895 1 287 . 1 1 46 46 SER N N 15 119.867 0.1 . 1 . . . . 568 SER N . 25895 1 288 . 1 1 47 47 TYR H H 1 8.982 0.02 . 1 . . . . 569 TYR HN . 25895 1 289 . 1 1 47 47 TYR HA H 1 6.142 0.02 . 1 . . . . 569 TYR HA . 25895 1 290 . 1 1 47 47 TYR HB2 H 1 2.893 0.02 . 2 . . . . 569 TYR HB2 . 25895 1 291 . 1 1 47 47 TYR HB3 H 1 3.179 0.02 . 2 . . . . 569 TYR HB3 . 25895 1 292 . 1 1 47 47 TYR CA C 13 55.740 0.1 . 1 . . . . 569 TYR CA . 25895 1 293 . 1 1 47 47 TYR CB C 13 42.483 0.1 . 1 . . . . 569 TYR CB . 25895 1 294 . 1 1 47 47 TYR N N 15 119.072 0.1 . 1 . . . . 569 TYR N . 25895 1 295 . 1 1 48 48 TYR H H 1 9.041 0.02 . 1 . . . . 570 TYR HN . 25895 1 296 . 1 1 48 48 TYR HA H 1 5.043 0.02 . 1 . . . . 570 TYR HA . 25895 1 297 . 1 1 48 48 TYR HB2 H 1 2.203 0.02 . 2 . . . . 570 TYR HB2 . 25895 1 298 . 1 1 48 48 TYR HB3 H 1 2.352 0.02 . 2 . . . . 570 TYR HB3 . 25895 1 299 . 1 1 48 48 TYR CA C 13 58.465 0.1 . 1 . . . . 570 TYR CA . 25895 1 300 . 1 1 48 48 TYR CB C 13 42.525 0.1 . 1 . . . . 570 TYR CB . 25895 1 301 . 1 1 48 48 TYR N N 15 124.975 0.1 . 1 . . . . 570 TYR N . 25895 1 302 . 1 1 49 49 LYS H H 1 9.737 0.02 . 1 . . . . 571 LYS HN . 25895 1 303 . 1 1 49 49 LYS HA H 1 5.589 0.02 . 1 . . . . 571 LYS HA . 25895 1 304 . 1 1 49 49 LYS HB2 H 1 1.857 0.02 . 2 . . . . 571 LYS HB2 . 25895 1 305 . 1 1 49 49 LYS HB3 H 1 2.203 0.02 . 2 . . . . 571 LYS HB3 . 25895 1 306 . 1 1 49 49 LYS CB C 13 35.995 0.1 . 1 . . . . 571 LYS CB . 25895 1 307 . 1 1 49 49 LYS N N 15 130.832 0.1 . 1 . . . . 571 LYS N . 25895 1 308 . 1 1 50 50 LEU H H 1 8.755 0.02 . 1 . . . . 572 LEU HN . 25895 1 309 . 1 1 50 50 LEU HA H 1 5.596 0.02 . 1 . . . . 572 LEU HA . 25895 1 310 . 1 1 50 50 LEU HB2 H 1 1.493 0.02 . 2 . . . . 572 LEU HB2 . 25895 1 311 . 1 1 50 50 LEU HB3 H 1 1.671 0.02 . 2 . . . . 572 LEU HB3 . 25895 1 312 . 1 1 50 50 LEU CA C 13 53.583 0.1 . 1 . . . . 572 LEU CA . 25895 1 313 . 1 1 50 50 LEU CB C 13 47.360 0.1 . 1 . . . . 572 LEU CB . 25895 1 314 . 1 1 50 50 LEU N N 15 123.823 0.1 . 1 . . . . 572 LEU N . 25895 1 315 . 1 1 51 51 GLN H H 1 9.704 0.02 . 1 . . . . 573 GLN HN . 25895 1 316 . 1 1 51 51 GLN HA H 1 5.882 0.02 . 1 . . . . 573 GLN HA . 25895 1 317 . 1 1 51 51 GLN HB2 H 1 2.148 0.02 . 2 . . . . 573 GLN HB2 . 25895 1 318 . 1 1 51 51 GLN HB3 H 1 2.446 0.02 . 2 . . . . 573 GLN HB3 . 25895 1 319 . 1 1 51 51 GLN CA C 13 55.506 0.1 . 1 . . . . 573 GLN CA . 25895 1 320 . 1 1 51 51 GLN CB C 13 35.338 0.1 . 1 . . . . 573 GLN CB . 25895 1 321 . 1 1 51 51 GLN N N 15 119.293 0.1 . 1 . . . . 573 GLN N . 25895 1 322 . 1 1 52 52 LEU H H 1 8.746 0.02 . 1 . . . . 574 LEU HN . 25895 1 323 . 1 1 52 52 LEU HA H 1 5.507 0.02 . 1 . . . . 574 LEU HA . 25895 1 324 . 1 1 52 52 LEU HB2 H 1 1.559 0.02 . 2 . . . . 574 LEU HB2 . 25895 1 325 . 1 1 52 52 LEU HB3 H 1 1.864 0.02 . 2 . . . . 574 LEU HB3 . 25895 1 326 . 1 1 52 52 LEU CA C 13 55.349 0.1 . 1 . . . . 574 LEU CA . 25895 1 327 . 1 1 52 52 LEU CB C 13 44.765 0.1 . 1 . . . . 574 LEU CB . 25895 1 328 . 1 1 52 52 LEU N N 15 126.727 0.1 . 1 . . . . 574 LEU N . 25895 1 329 . 1 1 53 53 LEU H H 1 9.296 0.02 . 1 . . . . 575 LEU HN . 25895 1 330 . 1 1 53 53 LEU HA H 1 5.090 0.02 . 1 . . . . 575 LEU HA . 25895 1 331 . 1 1 53 53 LEU HB2 H 1 1.126 0.02 . 2 . . . . 575 LEU HB2 . 25895 1 332 . 1 1 53 53 LEU HB3 H 1 2.006 0.02 . 2 . . . . 575 LEU HB3 . 25895 1 333 . 1 1 53 53 LEU CA C 13 53.067 0.1 . 1 . . . . 575 LEU CA . 25895 1 334 . 1 1 53 53 LEU CB C 13 44.187 0.1 . 1 . . . . 575 LEU CB . 25895 1 335 . 1 1 53 53 LEU N N 15 125.670 0.1 . 1 . . . . 575 LEU N . 25895 1 336 . 1 1 54 54 GLU H H 1 9.053 0.02 . 1 . . . . 576 GLU HN . 25895 1 337 . 1 1 54 54 GLU HA H 1 4.729 0.02 . 1 . . . . 576 GLU HA . 25895 1 338 . 1 1 54 54 GLU HB2 H 1 1.553 0.02 . 2 . . . . 576 GLU HB2 . 25895 1 339 . 1 1 54 54 GLU HB3 H 1 1.796 0.02 . 2 . . . . 576 GLU HB3 . 25895 1 340 . 1 1 54 54 GLU CA C 13 53.333 0.1 . 1 . . . . 576 GLU CA . 25895 1 341 . 1 1 54 54 GLU CB C 13 34.494 0.1 . 1 . . . . 576 GLU CB . 25895 1 342 . 1 1 54 54 GLU N N 15 123.567 0.1 . 1 . . . . 576 GLU N . 25895 1 343 . 1 1 55 55 ASP H H 1 8.198 0.02 . 1 . . . . 577 ASP HN . 25895 1 344 . 1 1 55 55 ASP HA H 1 4.667 0.02 . 1 . . . . 577 ASP HA . 25895 1 345 . 1 1 55 55 ASP HB2 H 1 2.872 0.02 . 2 . . . . 577 ASP HB2 . 25895 1 346 . 1 1 55 55 ASP HB3 H 1 3.224 0.02 . 2 . . . . 577 ASP HB3 . 25895 1 347 . 1 1 55 55 ASP CA C 13 55.255 0.1 . 1 . . . . 577 ASP CA . 25895 1 348 . 1 1 55 55 ASP CB C 13 43.655 0.1 . 1 . . . . 577 ASP CB . 25895 1 349 . 1 1 55 55 ASP N N 15 126.816 0.1 . 1 . . . . 577 ASP N . 25895 1 350 . 1 1 56 56 ASP H H 1 8.831 0.02 . 1 . . . . 578 ASP HN . 25895 1 351 . 1 1 56 56 ASP HA H 1 4.613 0.02 . 1 . . . . 578 ASP HA . 25895 1 352 . 1 1 56 56 ASP HB2 H 1 2.777 0.02 . 1 . . . . 578 ASP HB* . 25895 1 353 . 1 1 56 56 ASP HB3 H 1 2.777 0.02 . 1 . . . . 578 ASP HB* . 25895 1 354 . 1 1 56 56 ASP CA C 13 57.319 0.1 . 1 . . . . 578 ASP CA . 25895 1 355 . 1 1 56 56 ASP CB C 13 40.388 0.1 . 1 . . . . 578 ASP CB . 25895 1 356 . 1 1 56 56 ASP N N 15 122.999 0.1 . 1 . . . . 578 ASP N . 25895 1 357 . 1 1 57 57 LYS H H 1 9.016 0.02 . 1 . . . . 579 LYS HN . 25895 1 358 . 1 1 57 57 LYS HA H 1 4.571 0.02 . 1 . . . . 579 LYS HA . 25895 1 359 . 1 1 57 57 LYS CA C 13 57.194 0.1 . 1 . . . . 579 LYS CA . 25895 1 360 . 1 1 57 57 LYS CB C 13 34.228 0.1 . 1 . . . . 579 LYS CB . 25895 1 361 . 1 1 57 57 LYS N N 15 118.517 0.1 . 1 . . . . 579 LYS N . 25895 1 362 . 1 1 58 58 GLU H H 1 8.567 0.02 . 1 . . . . 580 GLU HN . 25895 1 363 . 1 1 58 58 GLU N N 15 117.579 0.1 . 1 . . . . 580 GLU N . 25895 1 364 . 1 1 59 59 ASN HA H 1 4.815 0.02 . 1 . . . . 581 ASN HA . 25895 1 365 . 1 1 59 59 ASN HB2 H 1 2.879 0.02 . 2 . . . . 581 ASN HB2 . 25895 1 366 . 1 1 59 59 ASN HB3 H 1 3.001 0.02 . 2 . . . . 581 ASN HB3 . 25895 1 367 . 1 1 59 59 ASN CA C 13 52.895 0.1 . 1 . . . . 581 ASN CA . 25895 1 368 . 1 1 59 59 ASN CB C 13 37.886 0.1 . 1 . . . . 581 ASN CB . 25895 1 369 . 1 1 60 60 ARG H H 1 7.187 0.02 . 1 . . . . 582 ARG HN . 25895 1 370 . 1 1 60 60 ARG HA H 1 4.326 0.02 . 1 . . . . 582 ARG HA . 25895 1 371 . 1 1 60 60 ARG HB2 H 1 0.828 0.02 . 2 . . . . 582 ARG HB2 . 25895 1 372 . 1 1 60 60 ARG HB3 H 1 1.254 0.02 . 2 . . . . 582 ARG HB3 . 25895 1 373 . 1 1 60 60 ARG CA C 13 54.912 0.1 . 1 . . . . 582 ARG CA . 25895 1 374 . 1 1 60 60 ARG CB C 13 34.228 0.1 . 1 . . . . 582 ARG CB . 25895 1 375 . 1 1 60 60 ARG N N 15 121.684 0.1 . 1 . . . . 582 ARG N . 25895 1 376 . 1 1 61 61 TYR H H 1 7.891 0.02 . 1 . . . . 583 TYR HN . 25895 1 377 . 1 1 61 61 TYR HA H 1 5.206 0.02 . 1 . . . . 583 TYR HA . 25895 1 378 . 1 1 61 61 TYR HB2 H 1 2.195 0.02 . 2 . . . . 583 TYR HB2 . 25895 1 379 . 1 1 61 61 TYR HB3 H 1 2.608 0.02 . 2 . . . . 583 TYR HB3 . 25895 1 380 . 1 1 61 61 TYR CA C 13 57.335 0.1 . 1 . . . . 583 TYR CA . 25895 1 381 . 1 1 61 61 TYR CB C 13 43.452 0.1 . 1 . . . . 583 TYR CB . 25895 1 382 . 1 1 61 61 TYR N N 15 118.535 0.1 . 1 . . . . 583 TYR N . 25895 1 383 . 1 1 62 62 TRP H H 1 9.382 0.02 . 1 . . . . 584 TRP HN . 25895 1 384 . 1 1 62 62 TRP HA H 1 5.691 0.02 . 1 . . . . 584 TRP HA . 25895 1 385 . 1 1 62 62 TRP HB2 H 1 2.913 0.02 . 2 . . . . 584 TRP HB2 . 25895 1 386 . 1 1 62 62 TRP HB3 H 1 3.109 0.02 . 2 . . . . 584 TRP HB3 . 25895 1 387 . 1 1 62 62 TRP CA C 13 57.069 0.1 . 1 . . . . 584 TRP CA . 25895 1 388 . 1 1 62 62 TRP CB C 13 36.245 0.1 . 1 . . . . 584 TRP CB . 25895 1 389 . 1 1 62 62 TRP N N 15 119.317 0.1 . 1 . . . . 584 TRP N . 25895 1 390 . 1 1 63 63 ILE H H 1 9.194 0.02 . 1 . . . . 585 ILE HN . 25895 1 391 . 1 1 63 63 ILE HA H 1 5.432 0.02 . 1 . . . . 585 ILE HA . 25895 1 392 . 1 1 63 63 ILE HB H 1 2.195 0.02 . 1 . . . . 585 ILE HB . 25895 1 393 . 1 1 63 63 ILE CA C 13 59.226 0.1 . 1 . . . . 585 ILE CA . 25895 1 394 . 1 1 63 63 ILE CB C 13 39.075 0.1 . 1 . . . . 585 ILE CB . 25895 1 395 . 1 1 63 63 ILE N N 15 119.906 0.1 . 1 . . . . 585 ILE N . 25895 1 396 . 1 1 64 64 PHE H H 1 9.660 0.02 . 1 . . . . 586 PHE HN . 25895 1 397 . 1 1 64 64 PHE HA H 1 5.630 0.02 . 1 . . . . 586 PHE HA . 25895 1 398 . 1 1 64 64 PHE HB2 H 1 2.953 0.02 . 1 . . . . 586 PHE HB* . 25895 1 399 . 1 1 64 64 PHE HB3 H 1 2.953 0.02 . 1 . . . . 586 PHE HB* . 25895 1 400 . 1 1 64 64 PHE CA C 13 56.178 0.1 . 1 . . . . 586 PHE CA . 25895 1 401 . 1 1 64 64 PHE CB C 13 42.702 0.1 . 1 . . . . 586 PHE CB . 25895 1 402 . 1 1 64 64 PHE N N 15 130.086 0.1 . 1 . . . . 586 PHE N . 25895 1 403 . 1 1 65 65 ARG H H 1 8.131 0.02 . 1 . . . . 587 ARG HN . 25895 1 404 . 1 1 65 65 ARG HA H 1 5.432 0.02 . 1 . . . . 587 ARG HA . 25895 1 405 . 1 1 65 65 ARG HB2 H 1 1.753 0.02 . 1 . . . . 587 ARG HB* . 25895 1 406 . 1 1 65 65 ARG HB3 H 1 1.753 0.02 . 1 . . . . 587 ARG HB* . 25895 1 407 . 1 1 65 65 ARG CA C 13 52.895 0.1 . 1 . . . . 587 ARG CA . 25895 1 408 . 1 1 65 65 ARG CB C 13 34.822 0.1 . 1 . . . . 587 ARG CB . 25895 1 409 . 1 1 65 65 ARG N N 15 124.644 0.1 . 1 . . . . 587 ARG N . 25895 1 410 . 1 1 66 66 SER H H 1 8.505 0.02 . 1 . . . . 588 SER HN . 25895 1 411 . 1 1 66 66 SER HA H 1 4.804 0.02 . 1 . . . . 588 SER HA . 25895 1 412 . 1 1 66 66 SER HB2 H 1 3.568 0.02 . 2 . . . . 588 SER HB2 . 25895 1 413 . 1 1 66 66 SER HB3 H 1 3.800 0.02 . 2 . . . . 588 SER HB3 . 25895 1 414 . 1 1 66 66 SER CA C 13 55.990 0.1 . 1 . . . . 588 SER CA . 25895 1 415 . 1 1 66 66 SER CB C 13 65.933 0.1 . 1 . . . . 588 SER CB . 25895 1 416 . 1 1 66 66 SER N N 15 114.353 0.1 . 1 . . . . 588 SER N . 25895 1 417 . 1 1 67 67 TRP H H 1 8.276 0.02 . 1 . . . . 589 TRP HN . 25895 1 418 . 1 1 67 67 TRP HA H 1 4.957 0.02 . 1 . . . . 589 TRP HA . 25895 1 419 . 1 1 67 67 TRP HB2 H 1 3.224 0.02 . 2 . . . . 589 TRP HB2 . 25895 1 420 . 1 1 67 67 TRP HB3 H 1 3.353 0.02 . 2 . . . . 589 TRP HB3 . 25895 1 421 . 1 1 67 67 TRP CA C 13 56.788 0.1 . 1 . . . . 589 TRP CA . 25895 1 422 . 1 1 67 67 TRP CB C 13 31.914 0.1 . 1 . . . . 589 TRP CB . 25895 1 423 . 1 1 67 67 TRP N N 15 121.984 0.1 . 1 . . . . 589 TRP N . 25895 1 424 . 1 1 68 68 GLY H H 1 6.837 0.02 . 1 . . . . 590 GLY HN . 25895 1 425 . 1 1 68 68 GLY HA2 H 1 4.026 0.02 . 2 . . . . 590 GLY HA2 . 25895 1 426 . 1 1 68 68 GLY HA3 H 1 4.148 0.02 . 2 . . . . 590 GLY HA3 . 25895 1 427 . 1 1 68 68 GLY CA C 13 45.735 0.1 . 1 . . . . 590 GLY CA . 25895 1 428 . 1 1 68 68 GLY N N 15 104.260 0.1 . 1 . . . . 590 GLY N . 25895 1 429 . 1 1 69 69 ARG H H 1 8.191 0.02 . 1 . . . . 591 ARG HN . 25895 1 430 . 1 1 69 69 ARG HA H 1 5.090 0.02 . 1 . . . . 591 ARG HA . 25895 1 431 . 1 1 69 69 ARG HB2 H 1 1.951 0.02 . 1 . . . . 591 ARG HB* . 25895 1 432 . 1 1 69 69 ARG HB3 H 1 1.951 0.02 . 1 . . . . 591 ARG HB* . 25895 1 433 . 1 1 69 69 ARG CA C 13 55.130 0.1 . 1 . . . . 591 ARG CA . 25895 1 434 . 1 1 69 69 ARG CB C 13 31.727 0.1 . 1 . . . . 591 ARG CB . 25895 1 435 . 1 1 69 69 ARG N N 15 120.084 0.1 . 1 . . . . 591 ARG N . 25895 1 436 . 1 1 70 70 VAL H H 1 8.918 0.02 . 1 . . . . 592 VAL HN . 25895 1 437 . 1 1 70 70 VAL HA H 1 3.971 0.02 . 1 . . . . 592 VAL HA . 25895 1 438 . 1 1 70 70 VAL HB H 1 2.046 0.02 . 1 . . . . 592 VAL HB . 25895 1 439 . 1 1 70 70 VAL CA C 13 65.089 0.1 . 1 . . . . 592 VAL CA . 25895 1 440 . 1 1 70 70 VAL CB C 13 32.274 0.1 . 1 . . . . 592 VAL CB . 25895 1 441 . 1 1 70 70 VAL N N 15 126.674 0.1 . 1 . . . . 592 VAL N . 25895 1 442 . 1 1 71 71 GLY H H 1 9.106 0.02 . 1 . . . . 593 GLY HN . 25895 1 443 . 1 1 71 71 GLY HA2 H 1 3.867 0.02 . 2 . . . . 593 GLY HA2 . 25895 1 444 . 1 1 71 71 GLY HA3 H 1 4.375 0.02 . 2 . . . . 593 GLY HA3 . 25895 1 445 . 1 1 71 71 GLY CA C 13 45.375 0.1 . 1 . . . . 593 GLY CA . 25895 1 446 . 1 1 71 71 GLY N N 15 115.514 0.1 . 1 . . . . 593 GLY N . 25895 1 447 . 1 1 72 72 THR H H 1 7.880 0.02 . 1 . . . . 594 THR HN . 25895 1 448 . 1 1 72 72 THR HA H 1 4.858 0.02 . 1 . . . . 594 THR HA . 25895 1 449 . 1 1 72 72 THR HB H 1 4.510 0.02 . 1 . . . . 594 THR HB . 25895 1 450 . 1 1 72 72 THR CA C 13 60.852 0.1 . 1 . . . . 594 THR CA . 25895 1 451 . 1 1 72 72 THR CB C 13 71.561 0.1 . 1 . . . . 594 THR CB . 25895 1 452 . 1 1 72 72 THR N N 15 111.745 0.1 . 1 . . . . 594 THR N . 25895 1 453 . 1 1 73 73 VAL H H 1 8.286 0.02 . 1 . . . . 595 VAL HN . 25895 1 454 . 1 1 73 73 VAL HA H 1 4.353 0.02 . 1 . . . . 595 VAL HA . 25895 1 455 . 1 1 73 73 VAL HB H 1 2.422 0.02 . 1 . . . . 595 VAL HB . 25895 1 456 . 1 1 73 73 VAL CA C 13 62.666 0.1 . 1 . . . . 595 VAL CA . 25895 1 457 . 1 1 73 73 VAL CB C 13 31.492 0.1 . 1 . . . . 595 VAL CB . 25895 1 458 . 1 1 73 73 VAL N N 15 117.588 0.1 . 1 . . . . 595 VAL N . 25895 1 459 . 1 1 74 74 ILE H H 1 8.162 0.02 . 1 . . . . 596 ILE HN . 25895 1 460 . 1 1 74 74 ILE HA H 1 4.224 0.02 . 1 . . . . 596 ILE HA . 25895 1 461 . 1 1 74 74 ILE HB H 1 1.998 0.02 . 1 . . . . 596 ILE HB . 25895 1 462 . 1 1 74 74 ILE CA C 13 61.181 0.1 . 1 . . . . 596 ILE CA . 25895 1 463 . 1 1 74 74 ILE CB C 13 38.090 0.1 . 1 . . . . 596 ILE CB . 25895 1 464 . 1 1 74 74 ILE N N 15 123.132 0.1 . 1 . . . . 596 ILE N . 25895 1 465 . 1 1 75 75 GLY H H 1 8.222 0.02 . 1 . . . . 597 GLY HN . 25895 1 466 . 1 1 75 75 GLY HA2 H 1 4.101 0.02 . 2 . . . . 597 GLY HA2 . 25895 1 467 . 1 1 75 75 GLY HA3 H 1 4.299 0.02 . 2 . . . . 597 GLY HA3 . 25895 1 468 . 1 1 75 75 GLY CA C 13 45.234 0.1 . 1 . . . . 597 GLY CA . 25895 1 469 . 1 1 75 75 GLY N N 15 116.194 0.1 . 1 . . . . 597 GLY N . 25895 1 470 . 1 1 76 76 SER H H 1 7.679 0.02 . 1 . . . . 598 SER HN . 25895 1 471 . 1 1 76 76 SER HA H 1 4.428 0.02 . 1 . . . . 598 SER HA . 25895 1 472 . 1 1 76 76 SER HB2 H 1 2.517 0.02 . 2 . . . . 598 SER HB2 . 25895 1 473 . 1 1 76 76 SER HB3 H 1 2.974 0.02 . 2 . . . . 598 SER HB3 . 25895 1 474 . 1 1 76 76 SER CA C 13 57.038 0.1 . 1 . . . . 598 SER CA . 25895 1 475 . 1 1 76 76 SER CB C 13 64.620 0.1 . 1 . . . . 598 SER CB . 25895 1 476 . 1 1 76 76 SER N N 15 114.801 0.1 . 1 . . . . 598 SER N . 25895 1 477 . 1 1 77 77 ASN H H 1 8.098 0.02 . 1 . . . . 599 ASN HN . 25895 1 478 . 1 1 77 77 ASN HA H 1 4.715 0.02 . 1 . . . . 599 ASN HA . 25895 1 479 . 1 1 77 77 ASN HB2 H 1 2.681 0.02 . 1 . . . . 599 ASN HB* . 25895 1 480 . 1 1 77 77 ASN HB3 H 1 2.681 0.02 . 1 . . . . 599 ASN HB* . 25895 1 481 . 1 1 77 77 ASN CA C 13 52.848 0.1 . 1 . . . . 599 ASN CA . 25895 1 482 . 1 1 77 77 ASN CB C 13 41.904 0.1 . 1 . . . . 599 ASN CB . 25895 1 483 . 1 1 77 77 ASN N N 15 115.817 0.1 . 1 . . . . 599 ASN N . 25895 1 484 . 1 1 78 78 LYS H H 1 8.857 0.02 . 1 . . . . 600 LYS HN . 25895 1 485 . 1 1 78 78 LYS HA H 1 4.599 0.02 . 1 . . . . 600 LYS HA . 25895 1 486 . 1 1 78 78 LYS HB2 H 1 1.848 0.02 . 2 . . . . 600 LYS HB2 . 25895 1 487 . 1 1 78 78 LYS HB3 H 1 1.992 0.02 . 2 . . . . 600 LYS HB3 . 25895 1 488 . 1 1 78 78 LYS CA C 13 56.631 0.1 . 1 . . . . 600 LYS CA . 25895 1 489 . 1 1 78 78 LYS CB C 13 36.980 0.1 . 1 . . . . 600 LYS CB . 25895 1 490 . 1 1 78 78 LYS N N 15 118.980 0.1 . 1 . . . . 600 LYS N . 25895 1 491 . 1 1 79 79 LEU H H 1 8.917 0.02 . 1 . . . . 601 LEU HN . 25895 1 492 . 1 1 79 79 LEU HA H 1 5.479 0.02 . 1 . . . . 601 LEU HA . 25895 1 493 . 1 1 79 79 LEU HB2 H 1 1.633 0.02 . 2 . . . . 601 LEU HB2 . 25895 1 494 . 1 1 79 79 LEU HB3 H 1 2.181 0.02 . 2 . . . . 601 LEU HB3 . 25895 1 495 . 1 1 79 79 LEU CA C 13 53.942 0.1 . 1 . . . . 601 LEU CA . 25895 1 496 . 1 1 79 79 LEU CB C 13 45.109 0.1 . 1 . . . . 601 LEU CB . 25895 1 497 . 1 1 79 79 LEU N N 15 129.306 0.1 . 1 . . . . 601 LEU N . 25895 1 498 . 1 1 80 80 GLU H H 1 9.247 0.02 . 1 . . . . 602 GLU HN . 25895 1 499 . 1 1 80 80 GLU HA H 1 4.995 0.02 . 1 . . . . 602 GLU HA . 25895 1 500 . 1 1 80 80 GLU HB2 H 1 2.135 0.02 . 1 . . . . 602 GLU HB* . 25895 1 501 . 1 1 80 80 GLU HB3 H 1 2.135 0.02 . 1 . . . . 602 GLU HB* . 25895 1 502 . 1 1 80 80 GLU CA C 13 55.005 0.1 . 1 . . . . 602 GLU CA . 25895 1 503 . 1 1 80 80 GLU CB C 13 33.884 0.1 . 1 . . . . 602 GLU CB . 25895 1 504 . 1 1 80 80 GLU N N 15 126.956 0.1 . 1 . . . . 602 GLU N . 25895 1 505 . 1 1 81 81 GLN H H 1 9.273 0.02 . 1 . . . . 603 GLN HN . 25895 1 506 . 1 1 81 81 GLN HA H 1 4.510 0.02 . 1 . . . . 603 GLN HA . 25895 1 507 . 1 1 81 81 GLN HB2 H 1 1.999 0.02 . 1 . . . . 603 GLN HB* . 25895 1 508 . 1 1 81 81 GLN HB3 H 1 1.999 0.02 . 1 . . . . 603 GLN HB* . 25895 1 509 . 1 1 81 81 GLN CA C 13 56.663 0.1 . 1 . . . . 603 GLN CA . 25895 1 510 . 1 1 81 81 GLN CB C 13 28.864 0.1 . 1 . . . . 603 GLN CB . 25895 1 511 . 1 1 81 81 GLN N N 15 127.337 0.1 . 1 . . . . 603 GLN N . 25895 1 512 . 1 1 82 82 MET H H 1 8.630 0.02 . 1 . . . . 604 MET HN . 25895 1 513 . 1 1 82 82 MET HA H 1 5.363 0.02 . 1 . . . . 604 MET HA . 25895 1 514 . 1 1 82 82 MET HB2 H 1 1.753 0.02 . 1 . . . . 604 MET HB* . 25895 1 515 . 1 1 82 82 MET HB3 H 1 1.753 0.02 . 1 . . . . 604 MET HB* . 25895 1 516 . 1 1 82 82 MET CA C 13 50.816 0.1 . 1 . . . . 604 MET CA . 25895 1 517 . 1 1 82 82 MET CB C 13 34.072 0.1 . 1 . . . . 604 MET CB . 25895 1 518 . 1 1 82 82 MET N N 15 125.143 0.1 . 1 . . . . 604 MET N . 25895 1 519 . 1 1 83 83 PRO HA H 1 4.483 0.02 . 1 . . . . 605 PRO HA . 25895 1 520 . 1 1 83 83 PRO HB2 H 1 2.154 0.02 . 2 . . . . 605 PRO HB2 . 25895 1 521 . 1 1 83 83 PRO HB3 H 1 2.459 0.02 . 2 . . . . 605 PRO HB3 . 25895 1 522 . 1 1 83 83 PRO CA C 13 64.948 0.1 . 1 . . . . 605 PRO CA . 25895 1 523 . 1 1 83 83 PRO CB C 13 32.368 0.1 . 1 . . . . 605 PRO CB . 25895 1 524 . 1 1 84 84 SER H H 1 6.951 0.02 . 1 . . . . 606 SER HN . 25895 1 525 . 1 1 84 84 SER HA H 1 4.667 0.02 . 1 . . . . 606 SER HA . 25895 1 526 . 1 1 84 84 SER HB2 H 1 4.142 0.02 . 1 . . . . 606 SER HB* . 25895 1 527 . 1 1 84 84 SER HB3 H 1 4.142 0.02 . 1 . . . . 606 SER HB* . 25895 1 528 . 1 1 84 84 SER CA C 13 56.881 0.1 . 1 . . . . 606 SER CA . 25895 1 529 . 1 1 84 84 SER CB C 13 66.434 0.1 . 1 . . . . 606 SER CB . 25895 1 530 . 1 1 84 84 SER N N 15 105.706 0.1 . 1 . . . . 606 SER N . 25895 1 531 . 1 1 85 85 LYS H H 1 8.813 0.02 . 1 . . . . 607 LYS HN . 25895 1 532 . 1 1 85 85 LYS HA H 1 2.574 0.02 . 1 . . . . 607 LYS HA . 25895 1 533 . 1 1 85 85 LYS HB2 H 1 0.976 0.02 . 2 . . . . 607 LYS HB2 . 25895 1 534 . 1 1 85 85 LYS HB3 H 1 1.342 0.02 . 2 . . . . 607 LYS HB3 . 25895 1 535 . 1 1 85 85 LYS CA C 13 59.821 0.1 . 1 . . . . 607 LYS CA . 25895 1 536 . 1 1 85 85 LYS CB C 13 32.071 0.1 . 1 . . . . 607 LYS CB . 25895 1 537 . 1 1 85 85 LYS N N 15 124.368 0.1 . 1 . . . . 607 LYS N . 25895 1 538 . 1 1 86 86 GLU H H 1 8.709 0.02 . 1 . . . . 608 GLU HN . 25895 1 539 . 1 1 86 86 GLU HA H 1 3.787 0.02 . 1 . . . . 608 GLU HA . 25895 1 540 . 1 1 86 86 GLU HB2 H 1 2.005 0.02 . 1 . . . . 608 GLU HB* . 25895 1 541 . 1 1 86 86 GLU HB3 H 1 2.005 0.02 . 1 . . . . 608 GLU HB* . 25895 1 542 . 1 1 86 86 GLU CA C 13 60.915 0.1 . 1 . . . . 608 GLU CA . 25895 1 543 . 1 1 86 86 GLU CB C 13 28.444 0.1 . 1 . . . . 608 GLU CB . 25895 1 544 . 1 1 86 86 GLU N N 15 117.497 0.1 . 1 . . . . 608 GLU N . 25895 1 545 . 1 1 87 87 ASP H H 1 7.961 0.02 . 1 . . . . 609 ASP HN . 25895 1 546 . 1 1 87 87 ASP HA H 1 4.456 0.02 . 1 . . . . 609 ASP HA . 25895 1 547 . 1 1 87 87 ASP HB2 H 1 2.449 0.02 . 2 . . . . 609 ASP HB2 . 25895 1 548 . 1 1 87 87 ASP HB3 H 1 2.688 0.02 . 2 . . . . 609 ASP HB3 . 25895 1 549 . 1 1 87 87 ASP CA C 13 57.647 0.1 . 1 . . . . 609 ASP CA . 25895 1 550 . 1 1 87 87 ASP CB C 13 41.654 0.1 . 1 . . . . 609 ASP CB . 25895 1 551 . 1 1 87 87 ASP N N 15 118.805 0.1 . 1 . . . . 609 ASP N . 25895 1 552 . 1 1 88 88 ALA H H 1 7.879 0.02 . 1 . . . . 610 ALA HN . 25895 1 553 . 1 1 88 88 ALA HA H 1 4.162 0.02 . 1 . . . . 610 ALA HA . 25895 1 554 . 1 1 88 88 ALA HB1 H 1 1.425 0.02 . 1 . . . . 610 ALA HB . 25895 1 555 . 1 1 88 88 ALA HB2 H 1 1.425 0.02 . 1 . . . . 610 ALA HB . 25895 1 556 . 1 1 88 88 ALA HB3 H 1 1.425 0.02 . 1 . . . . 610 ALA HB . 25895 1 557 . 1 1 88 88 ALA CA C 13 55.646 0.1 . 1 . . . . 610 ALA CA . 25895 1 558 . 1 1 88 88 ALA CB C 13 17.938 0.1 . 1 . . . . 610 ALA CB . 25895 1 559 . 1 1 88 88 ALA N N 15 122.115 0.1 . 1 . . . . 610 ALA N . 25895 1 560 . 1 1 89 89 ILE H H 1 8.424 0.02 . 1 . . . . 611 ILE HN . 25895 1 561 . 1 1 89 89 ILE HA H 1 3.275 0.02 . 1 . . . . 611 ILE HA . 25895 1 562 . 1 1 89 89 ILE HB H 1 1.425 0.02 . 1 . . . . 611 ILE HB . 25895 1 563 . 1 1 89 89 ILE CA C 13 66.434 0.1 . 1 . . . . 611 ILE CA . 25895 1 564 . 1 1 89 89 ILE CB C 13 38.465 0.1 . 1 . . . . 611 ILE CB . 25895 1 565 . 1 1 89 89 ILE N N 15 119.725 0.1 . 1 . . . . 611 ILE N . 25895 1 566 . 1 1 90 90 GLU H H 1 7.921 0.02 . 1 . . . . 612 GLU HN . 25895 1 567 . 1 1 90 90 GLU HA H 1 4.114 0.02 . 1 . . . . 612 GLU HA . 25895 1 568 . 1 1 90 90 GLU HB2 H 1 2.196 0.02 . 1 . . . . 612 GLU HB* . 25895 1 569 . 1 1 90 90 GLU HB3 H 1 2.196 0.02 . 1 . . . . 612 GLU HB* . 25895 1 570 . 1 1 90 90 GLU CA C 13 59.930 0.1 . 1 . . . . 612 GLU CA . 25895 1 571 . 1 1 90 90 GLU CB C 13 29.585 0.1 . 1 . . . . 612 GLU CB . 25895 1 572 . 1 1 90 90 GLU N N 15 118.814 0.1 . 1 . . . . 612 GLU N . 25895 1 573 . 1 1 91 91 HIS H H 1 8.326 0.02 . 1 . . . . 613 HIS HN . 25895 1 574 . 1 1 91 91 HIS HA H 1 4.497 0.02 . 1 . . . . 613 HIS HA . 25895 1 575 . 1 1 91 91 HIS HB2 H 1 3.282 0.02 . 1 . . . . 613 HIS HB* . 25895 1 576 . 1 1 91 91 HIS HB3 H 1 3.282 0.02 . 1 . . . . 613 HIS HB* . 25895 1 577 . 1 1 91 91 HIS CA C 13 59.695 0.1 . 1 . . . . 613 HIS CA . 25895 1 578 . 1 1 91 91 HIS CB C 13 31.414 0.1 . 1 . . . . 613 HIS CB . 25895 1 579 . 1 1 91 91 HIS N N 15 119.429 0.1 . 1 . . . . 613 HIS N . 25895 1 580 . 1 1 92 92 PHE H H 1 8.873 0.02 . 1 . . . . 614 PHE HN . 25895 1 581 . 1 1 92 92 PHE HA H 1 3.800 0.02 . 1 . . . . 614 PHE HA . 25895 1 582 . 1 1 92 92 PHE HB2 H 1 3.084 0.02 . 2 . . . . 614 PHE HB2 . 25895 1 583 . 1 1 92 92 PHE HB3 H 1 3.418 0.02 . 2 . . . . 614 PHE HB3 . 25895 1 584 . 1 1 92 92 PHE CA C 13 62.510 0.1 . 1 . . . . 614 PHE CA . 25895 1 585 . 1 1 92 92 PHE CB C 13 40.060 0.1 . 1 . . . . 614 PHE CB . 25895 1 586 . 1 1 92 92 PHE N N 15 119.215 0.1 . 1 . . . . 614 PHE N . 25895 1 587 . 1 1 93 93 MET H H 1 8.641 0.02 . 1 . . . . 615 MET HN . 25895 1 588 . 1 1 93 93 MET HA H 1 3.828 0.02 . 1 . . . . 615 MET HA . 25895 1 589 . 1 1 93 93 MET HB2 H 1 2.520 0.02 . 2 . . . . 615 MET HB2 . 25895 1 590 . 1 1 93 93 MET HB3 H 1 2.594 0.02 . 2 . . . . 615 MET HB3 . 25895 1 591 . 1 1 93 93 MET CA C 13 61.196 0.1 . 1 . . . . 615 MET CA . 25895 1 592 . 1 1 93 93 MET CB C 13 32.977 0.1 . 1 . . . . 615 MET CB . 25895 1 593 . 1 1 93 93 MET N N 15 115.918 0.1 . 1 . . . . 615 MET N . 25895 1 594 . 1 1 94 94 LYS H H 1 8.265 0.02 . 1 . . . . 616 LYS HN . 25895 1 595 . 1 1 94 94 LYS HA H 1 4.251 0.02 . 1 . . . . 616 LYS HA . 25895 1 596 . 1 1 94 94 LYS HB2 H 1 2.026 0.02 . 1 . . . . 616 LYS HB* . 25895 1 597 . 1 1 94 94 LYS HB3 H 1 2.026 0.02 . 1 . . . . 616 LYS HB* . 25895 1 598 . 1 1 94 94 LYS CA C 13 59.695 0.1 . 1 . . . . 616 LYS CA . 25895 1 599 . 1 1 94 94 LYS CB C 13 32.399 0.1 . 1 . . . . 616 LYS CB . 25895 1 600 . 1 1 94 94 LYS N N 15 121.898 0.1 . 1 . . . . 616 LYS N . 25895 1 601 . 1 1 95 95 LEU H H 1 8.219 0.02 . 1 . . . . 617 LEU HN . 25895 1 602 . 1 1 95 95 LEU HA H 1 3.991 0.02 . 1 . . . . 617 LEU HA . 25895 1 603 . 1 1 95 95 LEU HB2 H 1 1.234 0.02 . 2 . . . . 617 LEU HB2 . 25895 1 604 . 1 1 95 95 LEU HB3 H 1 1.725 0.02 . 2 . . . . 617 LEU HB3 . 25895 1 605 . 1 1 95 95 LEU CA C 13 57.710 0.1 . 1 . . . . 617 LEU CA . 25895 1 606 . 1 1 95 95 LEU CB C 13 42.201 0.1 . 1 . . . . 617 LEU CB . 25895 1 607 . 1 1 95 95 LEU N N 15 121.531 0.1 . 1 . . . . 617 LEU N . 25895 1 608 . 1 1 96 96 TYR H H 1 8.394 0.02 . 1 . . . . 618 TYR HN . 25895 1 609 . 1 1 96 96 TYR HA H 1 3.527 0.02 . 1 . . . . 618 TYR HA . 25895 1 610 . 1 1 96 96 TYR HB2 H 1 2.503 0.02 . 2 . . . . 618 TYR HB2 . 25895 1 611 . 1 1 96 96 TYR HB3 H 1 3.084 0.02 . 2 . . . . 618 TYR HB3 . 25895 1 612 . 1 1 96 96 TYR CA C 13 63.151 0.1 . 1 . . . . 618 TYR CA . 25895 1 613 . 1 1 96 96 TYR CB C 13 38.871 0.1 . 1 . . . . 618 TYR CB . 25895 1 614 . 1 1 96 96 TYR N N 15 118.882 0.1 . 1 . . . . 618 TYR N . 25895 1 615 . 1 1 97 97 GLU H H 1 8.347 0.02 . 1 . . . . 619 GLU HN . 25895 1 616 . 1 1 97 97 GLU HA H 1 4.462 0.02 . 1 . . . . 619 GLU HA . 25895 1 617 . 1 1 97 97 GLU HB2 H 1 2.169 0.02 . 2 . . . . 619 GLU HB2 . 25895 1 618 . 1 1 97 97 GLU HB3 H 1 2.415 0.02 . 2 . . . . 619 GLU HB3 . 25895 1 619 . 1 1 97 97 GLU CA C 13 58.992 0.1 . 1 . . . . 619 GLU CA . 25895 1 620 . 1 1 97 97 GLU CB C 13 29.569 0.1 . 1 . . . . 619 GLU CB . 25895 1 621 . 1 1 97 97 GLU N N 15 122.705 0.1 . 1 . . . . 619 GLU N . 25895 1 622 . 1 1 98 98 GLU H H 1 8.375 0.02 . 1 . . . . 620 GLU HN . 25895 1 623 . 1 1 98 98 GLU HB2 H 1 2.066 0.02 . 2 . . . . 620 GLU HB2 . 25895 1 624 . 1 1 98 98 GLU HB3 H 1 2.154 0.02 . 2 . . . . 620 GLU HB3 . 25895 1 625 . 1 1 98 98 GLU CA C 13 59.555 0.1 . 1 . . . . 620 GLU CA . 25895 1 626 . 1 1 98 98 GLU CB C 13 29.444 0.1 . 1 . . . . 620 GLU CB . 25895 1 627 . 1 1 98 98 GLU N N 15 122.269 0.1 . 1 . . . . 620 GLU N . 25895 1 628 . 1 1 99 99 LYS H H 1 7.729 0.02 . 1 . . . . 621 LYS HN . 25895 1 629 . 1 1 99 99 LYS HA H 1 4.148 0.02 . 1 . . . . 621 LYS HA . 25895 1 630 . 1 1 99 99 LYS HB2 H 1 1.111 0.02 . 2 . . . . 621 LYS HB2 . 25895 1 631 . 1 1 99 99 LYS HB3 H 1 1.480 0.02 . 2 . . . . 621 LYS HB3 . 25895 1 632 . 1 1 99 99 LYS CA C 13 56.475 0.1 . 1 . . . . 621 LYS CA . 25895 1 633 . 1 1 99 99 LYS CB C 13 31.461 0.1 . 1 . . . . 621 LYS CB . 25895 1 634 . 1 1 99 99 LYS N N 15 113.603 0.1 . 1 . . . . 621 LYS N . 25895 1 635 . 1 1 100 100 THR H H 1 8.016 0.02 . 1 . . . . 622 THR HN . 25895 1 636 . 1 1 100 100 THR HA H 1 5.432 0.02 . 1 . . . . 622 THR HA . 25895 1 637 . 1 1 100 100 THR HB H 1 4.776 0.02 . 1 . . . . 622 THR HB . 25895 1 638 . 1 1 100 100 THR CA C 13 62.650 0.1 . 1 . . . . 622 THR CA . 25895 1 639 . 1 1 100 100 THR CB C 13 72.984 0.1 . 1 . . . . 622 THR CB . 25895 1 640 . 1 1 100 100 THR N N 15 105.257 0.1 . 1 . . . . 622 THR N . 25895 1 641 . 1 1 101 101 GLY H H 1 8.779 0.02 . 1 . . . . 623 GLY HN . 25895 1 642 . 1 1 101 101 GLY HA2 H 1 3.916 0.02 . 2 . . . . 623 GLY HA2 . 25895 1 643 . 1 1 101 101 GLY HA3 H 1 4.087 0.02 . 2 . . . . 623 GLY HA3 . 25895 1 644 . 1 1 101 101 GLY CA C 13 45.922 0.1 . 1 . . . . 623 GLY CA . 25895 1 645 . 1 1 101 101 GLY N N 15 112.992 0.1 . 1 . . . . 623 GLY N . 25895 1 646 . 1 1 102 102 ASN H H 1 8.633 0.02 . 1 . . . . 624 ASN HN . 25895 1 647 . 1 1 102 102 ASN HA H 1 5.009 0.02 . 1 . . . . 624 ASN HA . 25895 1 648 . 1 1 102 102 ASN HB2 H 1 2.626 0.02 . 2 . . . . 624 ASN HB2 . 25895 1 649 . 1 1 102 102 ASN HB3 H 1 2.777 0.02 . 2 . . . . 624 ASN HB3 . 25895 1 650 . 1 1 102 102 ASN CA C 13 51.941 0.1 . 1 . . . . 624 ASN CA . 25895 1 651 . 1 1 102 102 ASN CB C 13 44.046 0.1 . 1 . . . . 624 ASN CB . 25895 1 652 . 1 1 102 102 ASN N N 15 118.481 0.1 . 1 . . . . 624 ASN N . 25895 1 653 . 1 1 103 103 ALA H H 1 8.607 0.02 . 1 . . . . 625 ALA HN . 25895 1 654 . 1 1 103 103 ALA HA H 1 4.695 0.02 . 1 . . . . 625 ALA HA . 25895 1 655 . 1 1 103 103 ALA HB1 H 1 1.493 0.02 . 1 . . . . 625 ALA HB . 25895 1 656 . 1 1 103 103 ALA HB2 H 1 1.493 0.02 . 1 . . . . 625 ALA HB . 25895 1 657 . 1 1 103 103 ALA HB3 H 1 1.493 0.02 . 1 . . . . 625 ALA HB . 25895 1 658 . 1 1 103 103 ALA CA C 13 51.644 0.1 . 1 . . . . 625 ALA CA . 25895 1 659 . 1 1 103 103 ALA CB C 13 18.798 0.1 . 1 . . . . 625 ALA CB . 25895 1 660 . 1 1 103 103 ALA N N 15 120.864 0.1 . 1 . . . . 625 ALA N . 25895 1 661 . 1 1 104 104 TRP H H 1 9.860 0.02 . 1 . . . . 626 TRP HN . 25895 1 662 . 1 1 104 104 TRP HA H 1 4.258 0.02 . 1 . . . . 626 TRP HA . 25895 1 663 . 1 1 104 104 TRP HB2 H 1 3.050 0.02 . 1 . . . . 626 TRP HB* . 25895 1 664 . 1 1 104 104 TRP HB3 H 1 3.050 0.02 . 1 . . . . 626 TRP HB* . 25895 1 665 . 1 1 104 104 TRP CA C 13 59.461 0.1 . 1 . . . . 626 TRP CA . 25895 1 666 . 1 1 104 104 TRP CB C 13 30.632 0.1 . 1 . . . . 626 TRP CB . 25895 1 667 . 1 1 104 104 TRP N N 15 126.358 0.1 . 1 . . . . 626 TRP N . 25895 1 668 . 1 1 105 105 HIS H H 1 7.955 0.02 . 1 . . . . 627 HIS HN . 25895 1 669 . 1 1 105 105 HIS HA H 1 4.340 0.02 . 1 . . . . 627 HIS HA . 25895 1 670 . 1 1 105 105 HIS HB2 H 1 3.043 0.02 . 2 . . . . 627 HIS HB2 . 25895 1 671 . 1 1 105 105 HIS HB3 H 1 3.275 0.02 . 2 . . . . 627 HIS HB3 . 25895 1 672 . 1 1 105 105 HIS CA C 13 55.943 0.1 . 1 . . . . 627 HIS CA . 25895 1 673 . 1 1 105 105 HIS CB C 13 29.679 0.1 . 1 . . . . 627 HIS CB . 25895 1 674 . 1 1 105 105 HIS N N 15 112.144 0.1 . 1 . . . . 627 HIS N . 25895 1 675 . 1 1 106 106 SER H H 1 7.367 0.02 . 1 . . . . 628 SER HN . 25895 1 676 . 1 1 106 106 SER HA H 1 4.374 0.02 . 1 . . . . 628 SER HA . 25895 1 677 . 1 1 106 106 SER HB2 H 1 4.101 0.02 . 1 . . . . 628 SER HB* . 25895 1 678 . 1 1 106 106 SER HB3 H 1 4.101 0.02 . 1 . . . . 628 SER HB* . 25895 1 679 . 1 1 106 106 SER CA C 13 59.086 0.1 . 1 . . . . 628 SER CA . 25895 1 680 . 1 1 106 106 SER CB C 13 64.010 0.1 . 1 . . . . 628 SER CB . 25895 1 681 . 1 1 106 106 SER N N 15 115.013 0.1 . 1 . . . . 628 SER N . 25895 1 682 . 1 1 107 107 LYS HA H 1 4.280 0.02 . 1 . . . . 629 LYS HA . 25895 1 683 . 1 1 107 107 LYS HB2 H 1 1.850 0.02 . 2 . . . . 629 LYS HB2 . 25895 1 684 . 1 1 107 107 LYS HB3 H 1 1.985 0.02 . 2 . . . . 629 LYS HB3 . 25895 1 685 . 1 1 107 107 LYS CA C 13 57.647 0.1 . 1 . . . . 629 LYS CA . 25895 1 686 . 1 1 107 107 LYS CB C 13 32.743 0.1 . 1 . . . . 629 LYS CB . 25895 1 687 . 1 1 108 108 ASN H H 1 8.099 0.02 . 1 . . . . 630 ASN HN . 25895 1 688 . 1 1 108 108 ASN HA H 1 4.974 0.02 . 1 . . . . 630 ASN HA . 25895 1 689 . 1 1 108 108 ASN HB2 H 1 2.667 0.02 . 2 . . . . 630 ASN HB2 . 25895 1 690 . 1 1 108 108 ASN HB3 H 1 2.777 0.02 . 2 . . . . 630 ASN HB3 . 25895 1 691 . 1 1 108 108 ASN CA C 13 52.144 0.1 . 1 . . . . 630 ASN CA . 25895 1 692 . 1 1 108 108 ASN CB C 13 40.685 0.1 . 1 . . . . 630 ASN CB . 25895 1 693 . 1 1 108 108 ASN N N 15 116.744 0.1 . 1 . . . . 630 ASN N . 25895 1 694 . 1 1 109 109 PHE H H 1 8.740 0.02 . 1 . . . . 631 PHE HN . 25895 1 695 . 1 1 109 109 PHE HA H 1 4.436 0.02 . 1 . . . . 631 PHE HA . 25895 1 696 . 1 1 109 109 PHE HB2 H 1 3.048 0.02 . 1 . . . . 631 PHE HB* . 25895 1 697 . 1 1 109 109 PHE HB3 H 1 3.048 0.02 . 1 . . . . 631 PHE HB* . 25895 1 698 . 1 1 109 109 PHE CA C 13 58.362 0.1 . 1 . . . . 631 PHE CA . 25895 1 699 . 1 1 109 109 PHE CB C 13 41.103 0.1 . 1 . . . . 631 PHE CB . 25895 1 700 . 1 1 109 109 PHE N N 15 124.963 0.1 . 1 . . . . 631 PHE N . 25895 1 701 . 1 1 110 110 THR H H 1 8.679 0.02 . 1 . . . . 632 THR HN . 25895 1 702 . 1 1 110 110 THR HA H 1 4.237 0.02 . 1 . . . . 632 THR HA . 25895 1 703 . 1 1 110 110 THR HB H 1 3.561 0.02 . 1 . . . . 632 THR HB . 25895 1 704 . 1 1 110 110 THR CA C 13 61.478 0.1 . 1 . . . . 632 THR CA . 25895 1 705 . 1 1 110 110 THR CB C 13 70.748 0.1 . 1 . . . . 632 THR CB . 25895 1 706 . 1 1 110 110 THR N N 15 127.861 0.1 . 1 . . . . 632 THR N . 25895 1 707 . 1 1 111 111 LYS H H 1 8.460 0.02 . 1 . . . . 633 LYS HN . 25895 1 708 . 1 1 111 111 LYS HA H 1 4.510 0.02 . 1 . . . . 633 LYS HA . 25895 1 709 . 1 1 111 111 LYS HB2 H 1 1.691 0.02 . 1 . . . . 633 LYS HB* . 25895 1 710 . 1 1 111 111 LYS HB3 H 1 1.691 0.02 . 1 . . . . 633 LYS HB* . 25895 1 711 . 1 1 111 111 LYS CA C 13 56.725 0.1 . 1 . . . . 633 LYS CA . 25895 1 712 . 1 1 111 111 LYS CB C 13 32.696 0.1 . 1 . . . . 633 LYS CB . 25895 1 713 . 1 1 111 111 LYS N N 15 126.319 0.1 . 1 . . . . 633 LYS N . 25895 1 714 . 1 1 112 112 TYR H H 1 8.974 0.02 . 1 . . . . 634 TYR HN . 25895 1 715 . 1 1 112 112 TYR HA H 1 4.988 0.02 . 1 . . . . 634 TYR HA . 25895 1 716 . 1 1 112 112 TYR HB2 H 1 2.497 0.02 . 2 . . . . 634 TYR HB2 . 25895 1 717 . 1 1 112 112 TYR HB3 H 1 3.179 0.02 . 2 . . . . 634 TYR HB3 . 25895 1 718 . 1 1 112 112 TYR CA C 13 56.240 0.1 . 1 . . . . 634 TYR CA . 25895 1 719 . 1 1 112 112 TYR CB C 13 39.419 0.1 . 1 . . . . 634 TYR CB . 25895 1 720 . 1 1 112 112 TYR N N 15 126.867 0.1 . 1 . . . . 634 TYR N . 25895 1 721 . 1 1 113 113 PRO HA H 1 4.462 0.02 . 1 . . . . 635 PRO HA . 25895 1 722 . 1 1 113 113 PRO HB2 H 1 2.019 0.02 . 2 . . . . 635 PRO HB2 . 25895 1 723 . 1 1 113 113 PRO HB3 H 1 2.486 0.02 . 2 . . . . 635 PRO HB3 . 25895 1 724 . 1 1 113 113 PRO CA C 13 64.010 0.1 . 1 . . . . 635 PRO CA . 25895 1 725 . 1 1 113 113 PRO CB C 13 32.211 0.1 . 1 . . . . 635 PRO CB . 25895 1 726 . 1 1 114 114 LYS H H 1 8.891 0.02 . 1 . . . . 636 LYS HN . 25895 1 727 . 1 1 114 114 LYS HA H 1 3.896 0.02 . 1 . . . . 636 LYS HA . 25895 1 728 . 1 1 114 114 LYS HB2 H 1 2.121 0.02 . 1 . . . . 636 LYS HB* . 25895 1 729 . 1 1 114 114 LYS HB3 H 1 2.121 0.02 . 1 . . . . 636 LYS HB* . 25895 1 730 . 1 1 114 114 LYS CA C 13 57.788 0.1 . 1 . . . . 636 LYS CA . 25895 1 731 . 1 1 114 114 LYS CB C 13 30.195 0.1 . 1 . . . . 636 LYS CB . 25895 1 732 . 1 1 114 114 LYS N N 15 114.869 0.1 . 1 . . . . 636 LYS N . 25895 1 733 . 1 1 115 115 LYS H H 1 7.497 0.02 . 1 . . . . 637 LYS HN . 25895 1 734 . 1 1 115 115 LYS HA H 1 4.886 0.02 . 1 . . . . 637 LYS HA . 25895 1 735 . 1 1 115 115 LYS HB2 H 1 2.108 0.02 . 2 . . . . 637 LYS HB2 . 25895 1 736 . 1 1 115 115 LYS HB3 H 1 2.306 0.02 . 2 . . . . 637 LYS HB3 . 25895 1 737 . 1 1 115 115 LYS CA C 13 53.833 0.1 . 1 . . . . 637 LYS CA . 25895 1 738 . 1 1 115 115 LYS CB C 13 34.103 0.1 . 1 . . . . 637 LYS CB . 25895 1 739 . 1 1 115 115 LYS N N 15 117.225 0.1 . 1 . . . . 637 LYS N . 25895 1 740 . 1 1 116 116 PHE H H 1 8.312 0.02 . 1 . . . . 638 PHE HN . 25895 1 741 . 1 1 116 116 PHE HA H 1 4.667 0.02 . 1 . . . . 638 PHE HA . 25895 1 742 . 1 1 116 116 PHE HB2 H 1 2.565 0.02 . 2 . . . . 638 PHE HB2 . 25895 1 743 . 1 1 116 116 PHE HB3 H 1 2.927 0.02 . 2 . . . . 638 PHE HB3 . 25895 1 744 . 1 1 116 116 PHE CA C 13 58.023 0.1 . 1 . . . . 638 PHE CA . 25895 1 745 . 1 1 116 116 PHE CB C 13 41.513 0.1 . 1 . . . . 638 PHE CB . 25895 1 746 . 1 1 116 116 PHE N N 15 118.307 0.1 . 1 . . . . 638 PHE N . 25895 1 747 . 1 1 117 117 TYR H H 1 8.707 0.02 . 1 . . . . 639 TYR HN . 25895 1 748 . 1 1 117 117 TYR HA H 1 5.411 0.02 . 1 . . . . 639 TYR HA . 25895 1 749 . 1 1 117 117 TYR HB2 H 1 3.104 0.02 . 2 . . . . 639 TYR HB2 . 25895 1 750 . 1 1 117 117 TYR HB3 H 1 3.268 0.02 . 2 . . . . 639 TYR HB3 . 25895 1 751 . 1 1 117 117 TYR CA C 13 53.911 0.1 . 1 . . . . 639 TYR CA . 25895 1 752 . 1 1 117 117 TYR CB C 13 39.153 0.1 . 1 . . . . 639 TYR CB . 25895 1 753 . 1 1 117 117 TYR N N 15 114.487 0.1 . 1 . . . . 639 TYR N . 25895 1 754 . 1 1 118 118 PRO HA H 1 4.749 0.02 . 1 . . . . 640 PRO HA . 25895 1 755 . 1 1 118 118 PRO HB2 H 1 1.985 0.02 . 2 . . . . 640 PRO HB2 . 25895 1 756 . 1 1 118 118 PRO HB3 H 1 2.463 0.02 . 2 . . . . 640 PRO HB3 . 25895 1 757 . 1 1 118 118 PRO CA C 13 63.651 0.1 . 1 . . . . 640 PRO CA . 25895 1 758 . 1 1 118 118 PRO CB C 13 31.977 0.1 . 1 . . . . 640 PRO CB . 25895 1 759 . 1 1 119 119 LEU H H 1 8.455 0.02 . 1 . . . . 641 LEU HN . 25895 1 760 . 1 1 119 119 LEU HA H 1 4.442 0.02 . 1 . . . . 641 LEU HA . 25895 1 761 . 1 1 119 119 LEU HB2 H 1 1.623 0.02 . 1 . . . . 641 LEU HB* . 25895 1 762 . 1 1 119 119 LEU HB3 H 1 1.623 0.02 . 1 . . . . 641 LEU HB* . 25895 1 763 . 1 1 119 119 LEU CA C 13 55.678 0.1 . 1 . . . . 641 LEU CA . 25895 1 764 . 1 1 119 119 LEU CB C 13 42.874 0.1 . 1 . . . . 641 LEU CB . 25895 1 765 . 1 1 119 119 LEU N N 15 124.534 0.1 . 1 . . . . 641 LEU N . 25895 1 766 . 1 1 120 120 GLU H H 1 8.697 0.02 . 1 . . . . 642 GLU HN . 25895 1 767 . 1 1 120 120 GLU HA H 1 4.394 0.02 . 1 . . . . 642 GLU HA . 25895 1 768 . 1 1 120 120 GLU HB2 H 1 2.101 0.02 . 1 . . . . 642 GLU HB* . 25895 1 769 . 1 1 120 120 GLU HB3 H 1 2.101 0.02 . 1 . . . . 642 GLU HB* . 25895 1 770 . 1 1 120 120 GLU CA C 13 56.663 0.1 . 1 . . . . 642 GLU CA . 25895 1 771 . 1 1 120 120 GLU CB C 13 29.976 0.1 . 1 . . . . 642 GLU CB . 25895 1 772 . 1 1 120 120 GLU N N 15 120.907 0.1 . 1 . . . . 642 GLU N . 25895 1 773 . 1 1 121 121 ILE H H 1 7.988 0.02 . 1 . . . . 643 ILE HN . 25895 1 774 . 1 1 121 121 ILE HA H 1 4.142 0.02 . 1 . . . . 643 ILE HA . 25895 1 775 . 1 1 121 121 ILE HB H 1 1.814 0.02 . 1 . . . . 643 ILE HB . 25895 1 776 . 1 1 121 121 ILE CA C 13 61.290 0.1 . 1 . . . . 643 ILE CA . 25895 1 777 . 1 1 121 121 ILE CB C 13 39.106 0.1 . 1 . . . . 643 ILE CB . 25895 1 778 . 1 1 121 121 ILE N N 15 121.352 0.1 . 1 . . . . 643 ILE N . 25895 1 779 . 1 1 122 122 ASP H H 1 8.211 0.02 . 1 . . . . 644 ASP HN . 25895 1 780 . 1 1 122 122 ASP HA H 1 4.729 0.02 . 1 . . . . 644 ASP HA . 25895 1 781 . 1 1 122 122 ASP HB2 H 1 2.620 0.02 . 2 . . . . 644 ASP HB2 . 25895 1 782 . 1 1 122 122 ASP HB3 H 1 2.763 0.02 . 2 . . . . 644 ASP HB3 . 25895 1 783 . 1 1 122 122 ASP CA C 13 53.833 0.1 . 1 . . . . 644 ASP CA . 25895 1 784 . 1 1 122 122 ASP CB C 13 41.357 0.1 . 1 . . . . 644 ASP CB . 25895 1 785 . 1 1 122 122 ASP N N 15 123.455 0.1 . 1 . . . . 644 ASP N . 25895 1 786 . 1 1 123 123 TYR H H 1 8.189 0.02 . 1 . . . . 645 TYR HN . 25895 1 787 . 1 1 123 123 TYR HA H 1 4.613 0.02 . 1 . . . . 645 TYR HA . 25895 1 788 . 1 1 123 123 TYR HB2 H 1 2.988 0.02 . 2 . . . . 645 TYR HB2 . 25895 1 789 . 1 1 123 123 TYR HB3 H 1 3.207 0.02 . 2 . . . . 645 TYR HB3 . 25895 1 790 . 1 1 123 123 TYR CA C 13 58.382 0.1 . 1 . . . . 645 TYR CA . 25895 1 791 . 1 1 123 123 TYR CB C 13 38.684 0.1 . 1 . . . . 645 TYR CB . 25895 1 792 . 1 1 123 123 TYR N N 15 122.049 0.1 . 1 . . . . 645 TYR N . 25895 1 793 . 1 1 124 124 GLY H H 1 8.496 0.02 . 1 . . . . 646 GLY HN . 25895 1 794 . 1 1 124 124 GLY HA2 H 1 3.998 0.02 . 1 . . . . 646 GLY HA* . 25895 1 795 . 1 1 124 124 GLY HA3 H 1 3.998 0.02 . 1 . . . . 646 GLY HA* . 25895 1 796 . 1 1 124 124 GLY CA C 13 45.563 0.1 . 1 . . . . 646 GLY CA . 25895 1 797 . 1 1 124 124 GLY N N 15 110.306 0.1 . 1 . . . . 646 GLY N . 25895 1 798 . 1 1 125 125 GLN H H 1 8.238 0.02 . 1 . . . . 647 GLN HN . 25895 1 799 . 1 1 125 125 GLN HA H 1 4.449 0.02 . 1 . . . . 647 GLN HA . 25895 1 800 . 1 1 125 125 GLN HB2 H 1 2.033 0.02 . 2 . . . . 647 GLN HB2 . 25895 1 801 . 1 1 125 125 GLN HB3 H 1 2.210 0.02 . 2 . . . . 647 GLN HB3 . 25895 1 802 . 1 1 125 125 GLN CA C 13 55.724 0.1 . 1 . . . . 647 GLN CA . 25895 1 803 . 1 1 125 125 GLN CB C 13 29.773 0.1 . 1 . . . . 647 GLN CB . 25895 1 804 . 1 1 125 125 GLN N N 15 119.578 0.1 . 1 . . . . 647 GLN N . 25895 1 805 . 1 1 126 126 ASP H H 1 8.485 0.02 . 1 . . . . 648 ASP HN . 25895 1 806 . 1 1 126 126 ASP HA H 1 4.701 0.02 . 1 . . . . 648 ASP HA . 25895 1 807 . 1 1 126 126 ASP HB2 H 1 2.647 0.02 . 2 . . . . 648 ASP HB2 . 25895 1 808 . 1 1 126 126 ASP HB3 H 1 2.811 0.02 . 2 . . . . 648 ASP HB3 . 25895 1 809 . 1 1 126 126 ASP CA C 13 54.646 0.1 . 1 . . . . 648 ASP CA . 25895 1 810 . 1 1 126 126 ASP CB C 13 41.341 0.1 . 1 . . . . 648 ASP CB . 25895 1 811 . 1 1 126 126 ASP N N 15 122.007 0.1 . 1 . . . . 648 ASP N . 25895 1 812 . 1 1 127 127 GLU H H 1 7.916 0.02 . 1 . . . . 649 GLU HN . 25895 1 813 . 1 1 127 127 GLU HA H 1 4.169 0.02 . 1 . . . . 649 GLU HA . 25895 1 814 . 1 1 127 127 GLU HB2 H 1 1.951 0.02 . 2 . . . . 649 GLU HB2 . 25895 1 815 . 1 1 127 127 GLU HB3 H 1 2.094 0.02 . 2 . . . . 649 GLU HB3 . 25895 1 816 . 1 1 127 127 GLU CA C 13 58.101 0.1 . 1 . . . . 649 GLU CA . 25895 1 817 . 1 1 127 127 GLU CB C 13 31.305 0.1 . 1 . . . . 649 GLU CB . 25895 1 818 . 1 1 127 127 GLU N N 15 125.745 0.1 . 1 . . . . 649 GLU N . 25895 1 stop_ save_