data_28050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28050 _Entry.Title ; 1H 15N 13C Resonance Assignments of Receptor Binding Domain 1 of CDTb ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-27 _Entry.Accession_date 2019-11-27 _Entry.Last_release_date 2019-11-27 _Entry.Original_release_date 2019-11-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mary Cook . E. . . 28050 2 Kristen Varney . M. . . 28050 3 Raquel Godoy-Ruiz . J. . . 28050 4 David Weber . J. . . 28050 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Maryland School of Medicine, Baltimore' . 28050 2 . 'Center for Biomolecular Therapeutics' . 28050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 437 28050 '15N chemical shifts' 119 28050 '1H chemical shifts' 119 28050 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-04-17 2019-12-27 update BMRB 'update entry citation' 28050 1 . . 2019-12-04 2019-12-27 original author 'original release' 28050 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28050 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31896582 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of the cell-binding component of the Clostridium difficile binary toxin reveals a novel macromolecular assembly ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1049 _Citation.Page_last 1058 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Weber . J. . . 28050 1 2 Xingjian Xu . . . . 28050 1 3 Raquel Godoy-Ruiz . . . . 28050 1 4 'Kaylin A. Adipietro' Adipietro . A . . 28050 1 5 Christopher Peralta . . . . 28050 1 6 Danya Ben-Hail . . . . 28050 1 7 Kristen Varney . M. . . 28050 1 8 Mary Cook . E. . . 28050 1 9 Braden Roth . M. . . 28050 1 10 Paul Wilder . T. . . 28050 1 11 Thomas Cleveland . . . . 28050 1 12 Alexander Grishaev . . . . 28050 1 13 'Heather M. Neu' Neu . M . . 28050 1 14 Sarah Michel . . . . 28050 1 15 Wenbo Yu . . . . 28050 1 16 Dorothy Beckett . . . . 28050 1 17 Richard Rustandi . R. . . 28050 1 18 Catherine Lancaster . . . . 28050 1 19 John Loughney . W. . . 28050 1 20 Adam Kristopeit . . . . 28050 1 21 Sianny Christanti . . . . 28050 1 22 Jessica Olson . W. . . 28050 1 23 Alex MacKerell . D. . . 28050 1 24 Amedee 'des Georges' . . . . 28050 1 25 Edwin Pozharski . . . . 28050 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Clostridium difficile' 28050 1 NMR 28050 1 'X-ray crystallography' 28050 1 'binary toxin' 28050 1 cryoEM 28050 1 'protein structure' 28050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28050 _Assembly.ID 1 _Assembly.Name RBD1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'RBD1, chain 1' 1 $CDTb_receptor_binding_domain_1 A . yes native no no . . . 28050 1 2 'RBD1, chain 2' 1 $CDTb_receptor_binding_domain_1 B . no native no no . . . 28050 1 3 'RBD1, chain 3' 1 $CDTb_receptor_binding_domain_1 C . no native no no . . . 28050 1 4 'RBD1, chain 4' 1 $CDTb_receptor_binding_domain_1 D . no native no no . . . 28050 1 5 'CALCIUM ION' 2 $entity_CA E . no native no no . . . 28050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CDTb_receptor_binding_domain_1 _Entity.Sf_category entity _Entity.Sf_framecode CDTb_receptor_binding_domain_1 _Entity.Entry_ID 28050 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CDTb_receptor_binding_domain_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 ; DDDDKPTYFTNFDDYNNYPS TWSNVNTTNQDGLQGSANKL NGETKIKIPMSELKPYKRYV FSGYSKDPLTSNSIIVKIKA KEEKTDYLVPEQGYTKFSYE FETTEKDSSNIEITLIGSGT TYLDNLSITELNSTPE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _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 1 611 ASP . 28050 1 2 612 ASP . 28050 1 3 613 ASP . 28050 1 4 614 ASP . 28050 1 5 615 LYS . 28050 1 6 616 PRO . 28050 1 7 617 THR . 28050 1 8 618 TYR . 28050 1 9 619 PHE . 28050 1 10 620 THR . 28050 1 11 621 ASN . 28050 1 12 622 PHE . 28050 1 13 623 ASP . 28050 1 14 624 ASP . 28050 1 15 625 TYR . 28050 1 16 626 ASN . 28050 1 17 627 ASN . 28050 1 18 628 TYR . 28050 1 19 629 PRO . 28050 1 20 630 SER . 28050 1 21 631 THR . 28050 1 22 632 TRP . 28050 1 23 633 SER . 28050 1 24 634 ASN . 28050 1 25 635 VAL . 28050 1 26 636 ASN . 28050 1 27 637 THR . 28050 1 28 638 THR . 28050 1 29 639 ASN . 28050 1 30 640 GLN . 28050 1 31 641 ASP . 28050 1 32 642 GLY . 28050 1 33 643 LEU . 28050 1 34 644 GLN . 28050 1 35 645 GLY . 28050 1 36 646 SER . 28050 1 37 647 ALA . 28050 1 38 648 ASN . 28050 1 39 649 LYS . 28050 1 40 650 LEU . 28050 1 41 651 ASN . 28050 1 42 652 GLY . 28050 1 43 653 GLU . 28050 1 44 654 THR . 28050 1 45 655 LYS . 28050 1 46 656 ILE . 28050 1 47 657 LYS . 28050 1 48 658 ILE . 28050 1 49 659 PRO . 28050 1 50 660 MET . 28050 1 51 661 SER . 28050 1 52 662 GLU . 28050 1 53 663 LEU . 28050 1 54 664 LYS . 28050 1 55 665 PRO . 28050 1 56 666 TYR . 28050 1 57 667 LYS . 28050 1 58 668 ARG . 28050 1 59 669 TYR . 28050 1 60 670 VAL . 28050 1 61 671 PHE . 28050 1 62 672 SER . 28050 1 63 673 GLY . 28050 1 64 674 TYR . 28050 1 65 675 SER . 28050 1 66 676 LYS . 28050 1 67 677 ASP . 28050 1 68 678 PRO . 28050 1 69 679 LEU . 28050 1 70 680 THR . 28050 1 71 681 SER . 28050 1 72 682 ASN . 28050 1 73 683 SER . 28050 1 74 684 ILE . 28050 1 75 685 ILE . 28050 1 76 686 VAL . 28050 1 77 687 LYS . 28050 1 78 688 ILE . 28050 1 79 689 LYS . 28050 1 80 690 ALA . 28050 1 81 691 LYS . 28050 1 82 692 GLU . 28050 1 83 693 GLU . 28050 1 84 694 LYS . 28050 1 85 695 THR . 28050 1 86 696 ASP . 28050 1 87 697 TYR . 28050 1 88 698 LEU . 28050 1 89 699 VAL . 28050 1 90 700 PRO . 28050 1 91 701 GLU . 28050 1 92 702 GLN . 28050 1 93 703 GLY . 28050 1 94 704 TYR . 28050 1 95 705 THR . 28050 1 96 706 LYS . 28050 1 97 707 PHE . 28050 1 98 708 SER . 28050 1 99 709 TYR . 28050 1 100 710 GLU . 28050 1 101 711 PHE . 28050 1 102 712 GLU . 28050 1 103 713 THR . 28050 1 104 714 THR . 28050 1 105 715 GLU . 28050 1 106 716 LYS . 28050 1 107 717 ASP . 28050 1 108 718 SER . 28050 1 109 719 SER . 28050 1 110 720 ASN . 28050 1 111 721 ILE . 28050 1 112 722 GLU . 28050 1 113 723 ILE . 28050 1 114 724 THR . 28050 1 115 725 LEU . 28050 1 116 726 ILE . 28050 1 117 727 GLY . 28050 1 118 728 SER . 28050 1 119 729 GLY . 28050 1 120 730 THR . 28050 1 121 731 THR . 28050 1 122 732 TYR . 28050 1 123 733 LEU . 28050 1 124 734 ASP . 28050 1 125 735 ASN . 28050 1 126 736 LEU . 28050 1 127 737 SER . 28050 1 128 738 ILE . 28050 1 129 739 THR . 28050 1 130 740 GLU . 28050 1 131 741 LEU . 28050 1 132 742 ASN . 28050 1 133 743 SER . 28050 1 134 744 THR . 28050 1 135 745 PRO . 28050 1 136 746 GLU . 28050 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 . ASP 1 1 28050 1 . ASP 2 2 28050 1 . ASP 3 3 28050 1 . ASP 4 4 28050 1 . LYS 5 5 28050 1 . PRO 6 6 28050 1 . THR 7 7 28050 1 . TYR 8 8 28050 1 . PHE 9 9 28050 1 . THR 10 10 28050 1 . ASN 11 11 28050 1 . PHE 12 12 28050 1 . ASP 13 13 28050 1 . ASP 14 14 28050 1 . TYR 15 15 28050 1 . ASN 16 16 28050 1 . ASN 17 17 28050 1 . TYR 18 18 28050 1 . PRO 19 19 28050 1 . SER 20 20 28050 1 . THR 21 21 28050 1 . TRP 22 22 28050 1 . SER 23 23 28050 1 . ASN 24 24 28050 1 . VAL 25 25 28050 1 . ASN 26 26 28050 1 . THR 27 27 28050 1 . THR 28 28 28050 1 . ASN 29 29 28050 1 . GLN 30 30 28050 1 . ASP 31 31 28050 1 . GLY 32 32 28050 1 . LEU 33 33 28050 1 . GLN 34 34 28050 1 . GLY 35 35 28050 1 . SER 36 36 28050 1 . ALA 37 37 28050 1 . ASN 38 38 28050 1 . LYS 39 39 28050 1 . LEU 40 40 28050 1 . ASN 41 41 28050 1 . GLY 42 42 28050 1 . GLU 43 43 28050 1 . THR 44 44 28050 1 . LYS 45 45 28050 1 . ILE 46 46 28050 1 . LYS 47 47 28050 1 . ILE 48 48 28050 1 . PRO 49 49 28050 1 . MET 50 50 28050 1 . SER 51 51 28050 1 . GLU 52 52 28050 1 . LEU 53 53 28050 1 . LYS 54 54 28050 1 . PRO 55 55 28050 1 . TYR 56 56 28050 1 . LYS 57 57 28050 1 . ARG 58 58 28050 1 . TYR 59 59 28050 1 . VAL 60 60 28050 1 . PHE 61 61 28050 1 . SER 62 62 28050 1 . GLY 63 63 28050 1 . TYR 64 64 28050 1 . SER 65 65 28050 1 . LYS 66 66 28050 1 . ASP 67 67 28050 1 . PRO 68 68 28050 1 . LEU 69 69 28050 1 . THR 70 70 28050 1 . SER 71 71 28050 1 . ASN 72 72 28050 1 . SER 73 73 28050 1 . ILE 74 74 28050 1 . ILE 75 75 28050 1 . VAL 76 76 28050 1 . LYS 77 77 28050 1 . ILE 78 78 28050 1 . LYS 79 79 28050 1 . ALA 80 80 28050 1 . LYS 81 81 28050 1 . GLU 82 82 28050 1 . GLU 83 83 28050 1 . LYS 84 84 28050 1 . THR 85 85 28050 1 . ASP 86 86 28050 1 . TYR 87 87 28050 1 . LEU 88 88 28050 1 . VAL 89 89 28050 1 . PRO 90 90 28050 1 . GLU 91 91 28050 1 . GLN 92 92 28050 1 . GLY 93 93 28050 1 . TYR 94 94 28050 1 . THR 95 95 28050 1 . LYS 96 96 28050 1 . PHE 97 97 28050 1 . SER 98 98 28050 1 . TYR 99 99 28050 1 . GLU 100 100 28050 1 . PHE 101 101 28050 1 . GLU 102 102 28050 1 . THR 103 103 28050 1 . THR 104 104 28050 1 . GLU 105 105 28050 1 . LYS 106 106 28050 1 . ASP 107 107 28050 1 . SER 108 108 28050 1 . SER 109 109 28050 1 . ASN 110 110 28050 1 . ILE 111 111 28050 1 . GLU 112 112 28050 1 . ILE 113 113 28050 1 . THR 114 114 28050 1 . LEU 115 115 28050 1 . ILE 116 116 28050 1 . GLY 117 117 28050 1 . SER 118 118 28050 1 . GLY 119 119 28050 1 . THR 120 120 28050 1 . THR 121 121 28050 1 . TYR 122 122 28050 1 . LEU 123 123 28050 1 . ASP 124 124 28050 1 . ASN 125 125 28050 1 . LEU 126 126 28050 1 . SER 127 127 28050 1 . ILE 128 128 28050 1 . THR 129 129 28050 1 . GLU 130 130 28050 1 . LEU 131 131 28050 1 . ASN 132 132 28050 1 . SER 133 133 28050 1 . THR 134 134 28050 1 . PRO 135 135 28050 1 . GLU 136 136 28050 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 28050 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 28050 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 28050 2 CA 'Three letter code' 28050 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 28050 2 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 28050 _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 $CDTb_receptor_binding_domain_1 . 1496 organism . 'Clostridium difficile' 'Clostridium difficile' . . Bacteria . Clostridium difficile . . . . . . . . . . . . . 28050 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 28050 _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 $CDTb_receptor_binding_domain_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21 . . . 28050 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 28050 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 28050 CA InChI=1S/Ca/q+2 InChI InChI 1.03 28050 CA [Ca++] SMILES CACTVS 3.341 28050 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 28050 CA [Ca+2] SMILES ACDLabs 10.04 28050 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 28050 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28050 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 28050 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28050 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 28050 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28050 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Added calcium to stabilize protein' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RBD1 '[U-13C; U-15N]' . . 1 $CDTb_receptor_binding_domain_1 . . 0.5 . . mM . . . . 28050 1 2 HEPES 'natural abundance' . . . . . . 15 . . mM . . . . 28050 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 28050 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 28050 1 5 Ca2+ 'natural abundance' . . 2 $entity_CA . . 13 . . mM . . . . 28050 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 28050 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.189 . M 28050 1 pH 7.0 . pH 28050 1 pressure 1 . atm 28050 1 temperature 273 . K 28050 1 stop_ save_ ############################ # Computer software used # ############################ save_TopSpin _Software.Sf_category software _Software.Sf_framecode TopSpin _Software.Entry_ID 28050 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28050 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28050 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28050 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 9.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 28050 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 28050 2 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 28050 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 3.0.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 28050 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28050 3 . 'data analysis' 28050 3 . 'peak picking' 28050 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 28050 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 28050 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 spectrometer_1 Bruker 'Avance III' . 950 . . . 28050 1 2 spectrometer_2 Bruker 'Avance III' . 600 . . . 28050 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 28050 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28050 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28050 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28050 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28050 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28050 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28050 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28050 1 8 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28050 1 9 '2D 1H-15N HSQC TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28050 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 28050 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 28050 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . na 0.0 external indirect 0.251449530 . . . . . 28050 1 H 1 TSP protons . . . . ppm 0.0 external indirect 1.0 . . . . . 28050 1 N 15 TSP nitrogen . . . . na 0.0 external indirect 0.101329118 . . . . . 28050 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 1 '2D 1H-15N HSQC' . . . 28050 1 2 '3D CBCA(CO)NH' . . . 28050 1 3 '3D C(CO)NH' . . . 28050 1 4 '3D HNCO' . . . 28050 1 5 '3D HNCA' . . . 28050 1 6 '3D HNCACB' . . . 28050 1 7 '3D HN(CO)CA' . . . 28050 1 8 '3D HN(CA)CO' . . . 28050 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 1 1 ASP H H 1 8.36 0.00 . 1 . . . . . 611 ASP H . 28050 1 2 . 1 . 1 1 1 ASP C C 13 175.49 0.00 . 1 . . . . . 611 ASP C . 28050 1 3 . 1 . 1 1 1 ASP CA C 13 53.96 0.00 . 1 . . . . . 611 ASP CA . 28050 1 4 . 1 . 1 1 1 ASP CB C 13 40.69 0.00 . 1 . . . . . 611 ASP CB . 28050 1 5 . 1 . 1 1 1 ASP N N 15 122.94 0.00 . 1 . . . . . 611 ASP N . 28050 1 6 . 1 . 1 3 3 ASP H H 1 8.17 0.00 . 1 . . . . . 613 ASP H . 28050 1 7 . 1 . 1 3 3 ASP C C 13 174.20 0.00 . 1 . . . . . 613 ASP C . 28050 1 8 . 1 . 1 3 3 ASP CA C 13 54.82 0.00 . 1 . . . . . 613 ASP CA . 28050 1 9 . 1 . 1 3 3 ASP CB C 13 42.86 0.00 . 1 . . . . . 613 ASP CB . 28050 1 10 . 1 . 1 3 3 ASP N N 15 118.67 0.00 . 1 . . . . . 613 ASP N . 28050 1 11 . 1 . 1 4 4 ASP H H 1 8.55 0.00 . 1 . . . . . 614 ASP H . 28050 1 12 . 1 . 1 4 4 ASP C C 13 174.91 0.00 . 1 . . . . . 614 ASP C . 28050 1 13 . 1 . 1 4 4 ASP CA C 13 53.18 0.00 . 1 . . . . . 614 ASP CA . 28050 1 14 . 1 . 1 4 4 ASP CB C 13 40.78 0.00 . 1 . . . . . 614 ASP CB . 28050 1 15 . 1 . 1 4 4 ASP N N 15 120.29 0.00 . 1 . . . . . 614 ASP N . 28050 1 16 . 1 . 1 5 5 LYS H H 1 8.10 0.00 . 1 . . . . . 615 LYS H . 28050 1 17 . 1 . 1 5 5 LYS C C 13 173.43 0.00 . 1 . . . . . 615 LYS C . 28050 1 18 . 1 . 1 5 5 LYS CA C 13 53.46 0.00 . 1 . . . . . 615 LYS CA . 28050 1 19 . 1 . 1 5 5 LYS CB C 13 31.76 0.00 . 1 . . . . . 615 LYS CB . 28050 1 20 . 1 . 1 5 5 LYS N N 15 123.17 0.00 . 1 . . . . . 615 LYS N . 28050 1 21 . 1 . 1 7 7 THR H H 1 8.05 0.00 . 1 . . . . . 617 THR H . 28050 1 22 . 1 . 1 7 7 THR CA C 13 61.32 0.00 . 1 . . . . . 617 THR CA . 28050 1 23 . 1 . 1 7 7 THR CB C 13 69.28 0.00 . 1 . . . . . 617 THR CB . 28050 1 24 . 1 . 1 7 7 THR N N 15 114.77 0.00 . 1 . . . . . 617 THR N . 28050 1 25 . 1 . 1 9 9 PHE H H 1 9.47 0.00 . 1 . . . . . 619 PHE H . 28050 1 26 . 1 . 1 9 9 PHE C C 13 171.52 0.00 . 1 . . . . . 619 PHE C . 28050 1 27 . 1 . 1 9 9 PHE CA C 13 56.91 0.00 . 1 . . . . . 619 PHE CA . 28050 1 28 . 1 . 1 9 9 PHE CB C 13 43.45 0.00 . 1 . . . . . 619 PHE CB . 28050 1 29 . 1 . 1 9 9 PHE N N 15 123.48 0.00 . 1 . . . . . 619 PHE N . 28050 1 30 . 1 . 1 10 10 THR H H 1 7.24 0.00 . 1 . . . . . 620 THR H . 28050 1 31 . 1 . 1 10 10 THR C C 13 169.66 0.00 . 1 . . . . . 620 THR C . 28050 1 32 . 1 . 1 10 10 THR CA C 13 58.39 0.00 . 1 . . . . . 620 THR CA . 28050 1 33 . 1 . 1 10 10 THR CB C 13 70.21 0.00 . 1 . . . . . 620 THR CB . 28050 1 34 . 1 . 1 10 10 THR CG2 C 13 18.17 0.00 . 1 . . . . . 620 THR CG . 28050 1 35 . 1 . 1 10 10 THR N N 15 118.60 0.00 . 1 . . . . . 620 THR N . 28050 1 36 . 1 . 1 11 11 ASN H H 1 7.47 0.00 . 1 . . . . . 621 ASN H . 28050 1 37 . 1 . 1 11 11 ASN C C 13 174.56 0.00 . 1 . . . . . 621 ASN C . 28050 1 38 . 1 . 1 11 11 ASN CA C 13 49.90 0.00 . 1 . . . . . 621 ASN CA . 28050 1 39 . 1 . 1 11 11 ASN CB C 13 38.66 0.00 . 1 . . . . . 621 ASN CB . 28050 1 40 . 1 . 1 11 11 ASN N N 15 121.14 0.00 . 1 . . . . . 621 ASN N . 28050 1 41 . 1 . 1 12 12 PHE H H 1 8.31 0.00 . 1 . . . . . 622 PHE H . 28050 1 42 . 1 . 1 12 12 PHE C C 13 170.78 0.00 . 1 . . . . . 622 PHE C . 28050 1 43 . 1 . 1 12 12 PHE CA C 13 61.35 0.00 . 1 . . . . . 622 PHE CA . 28050 1 44 . 1 . 1 12 12 PHE CB C 13 35.19 0.00 . 1 . . . . . 622 PHE CB . 28050 1 45 . 1 . 1 12 12 PHE N N 15 114.62 0.00 . 1 . . . . . 622 PHE N . 28050 1 46 . 1 . 1 14 14 ASP H H 1 8.16 0.00 . 1 . . . . . 624 ASP H . 28050 1 47 . 1 . 1 14 14 ASP C C 13 175.48 0.00 . 1 . . . . . 624 ASP C . 28050 1 48 . 1 . 1 14 14 ASP CA C 13 52.79 0.00 . 1 . . . . . 624 ASP CA . 28050 1 49 . 1 . 1 14 14 ASP CB C 13 40.54 0.00 . 1 . . . . . 624 ASP CB . 28050 1 50 . 1 . 1 14 14 ASP N N 15 121.05 0.00 . 1 . . . . . 624 ASP N . 28050 1 51 . 1 . 1 15 15 TYR H H 1 8.62 0.00 . 1 . . . . . 625 TYR H . 28050 1 52 . 1 . 1 15 15 TYR C C 13 174.60 0.00 . 1 . . . . . 625 TYR C . 28050 1 53 . 1 . 1 15 15 TYR CA C 13 57.76 0.00 . 1 . . . . . 625 TYR CA . 28050 1 54 . 1 . 1 15 15 TYR CB C 13 41.65 0.00 . 1 . . . . . 625 TYR CB . 28050 1 55 . 1 . 1 15 15 TYR N N 15 123.96 0.00 . 1 . . . . . 625 TYR N . 28050 1 56 . 1 . 1 17 17 ASN H H 1 8.49 0.00 . 1 . . . . . 627 ASN H . 28050 1 57 . 1 . 1 17 17 ASN C C 13 176.19 0.00 . 1 . . . . . 627 ASN C . 28050 1 58 . 1 . 1 17 17 ASN CA C 13 51.08 0.00 . 1 . . . . . 627 ASN CA . 28050 1 59 . 1 . 1 17 17 ASN CB C 13 38.53 0.00 . 1 . . . . . 627 ASN CB . 28050 1 60 . 1 . 1 17 17 ASN N N 15 126.89 0.00 . 1 . . . . . 627 ASN N . 28050 1 61 . 1 . 1 18 18 TYR H H 1 8.39 0.00 . 1 . . . . . 628 TYR H . 28050 1 62 . 1 . 1 18 18 TYR C C 13 175.44 0.00 . 1 . . . . . 628 TYR C . 28050 1 63 . 1 . 1 18 18 TYR CA C 13 58.58 0.00 . 1 . . . . . 628 TYR CA . 28050 1 64 . 1 . 1 18 18 TYR CB C 13 36.81 0.00 . 1 . . . . . 628 TYR CB . 28050 1 65 . 1 . 1 18 18 TYR N N 15 119.02 0.00 . 1 . . . . . 628 TYR N . 28050 1 66 . 1 . 1 20 20 SER H H 1 7.00 0.00 . 1 . . . . . 630 SER H . 28050 1 67 . 1 . 1 20 20 SER C C 13 172.33 0.00 . 1 . . . . . 630 SER C . 28050 1 68 . 1 . 1 20 20 SER CA C 13 54.73 0.00 . 1 . . . . . 630 SER CA . 28050 1 69 . 1 . 1 20 20 SER CB C 13 64.36 0.00 . 1 . . . . . 630 SER CB . 28050 1 70 . 1 . 1 20 20 SER N N 15 113.21 0.00 . 1 . . . . . 630 SER N . 28050 1 71 . 1 . 1 21 21 THR H H 1 8.04 0.00 . 1 . . . . . 631 THR H . 28050 1 72 . 1 . 1 21 21 THR C C 13 174.83 0.00 . 1 . . . . . 631 THR C . 28050 1 73 . 1 . 1 21 21 THR CA C 13 60.86 0.00 . 1 . . . . . 631 THR CA . 28050 1 74 . 1 . 1 21 21 THR CB C 13 69.96 0.00 . 1 . . . . . 631 THR CB . 28050 1 75 . 1 . 1 21 21 THR CG2 C 13 21.57 0.00 . 1 . . . . . 631 THR CG . 28050 1 76 . 1 . 1 21 21 THR N N 15 113.80 0.00 . 1 . . . . . 631 THR N . 28050 1 77 . 1 . 1 22 22 TRP H H 1 8.46 0.00 . 1 . . . . . 632 TRP H . 28050 1 78 . 1 . 1 22 22 TRP C C 13 176.14 0.00 . 1 . . . . . 632 TRP C . 28050 1 79 . 1 . 1 22 22 TRP CA C 13 56.70 0.00 . 1 . . . . . 632 TRP CA . 28050 1 80 . 1 . 1 22 22 TRP CB C 13 28.71 0.00 . 1 . . . . . 632 TRP CB . 28050 1 81 . 1 . 1 22 22 TRP N N 15 127.64 0.00 . 1 . . . . . 632 TRP N . 28050 1 82 . 1 . 1 23 23 SER H H 1 9.06 0.00 . 1 . . . . . 633 SER H . 28050 1 83 . 1 . 1 23 23 SER C C 13 174.20 0.00 . 1 . . . . . 633 SER C . 28050 1 84 . 1 . 1 23 23 SER CA C 13 57.01 0.00 . 1 . . . . . 633 SER CA . 28050 1 85 . 1 . 1 23 23 SER CB C 13 64.30 0.00 . 1 . . . . . 633 SER CB . 28050 1 86 . 1 . 1 23 23 SER N N 15 118.43 0.00 . 1 . . . . . 633 SER N . 28050 1 87 . 1 . 1 24 24 ASN H H 1 8.68 0.00 . 1 . . . . . 634 ASN H . 28050 1 88 . 1 . 1 24 24 ASN C C 13 173.32 0.00 . 1 . . . . . 634 ASN C . 28050 1 89 . 1 . 1 24 24 ASN CA C 13 53.23 0.00 . 1 . . . . . 634 ASN CA . 28050 1 90 . 1 . 1 24 24 ASN CB C 13 37.09 0.00 . 1 . . . . . 634 ASN CB . 28050 1 91 . 1 . 1 24 24 ASN N N 15 118.03 0.00 . 1 . . . . . 634 ASN N . 28050 1 92 . 1 . 1 26 26 ASN H H 1 8.18 0.00 . 1 . . . . . 636 ASN H . 28050 1 93 . 1 . 1 26 26 ASN CA C 13 51.52 0.00 . 1 . . . . . 636 ASN CA . 28050 1 94 . 1 . 1 26 26 ASN CB C 13 38.75 0.00 . 1 . . . . . 636 ASN CB . 28050 1 95 . 1 . 1 26 26 ASN N N 15 127.43 0.00 . 1 . . . . . 636 ASN N . 28050 1 96 . 1 . 1 27 27 THR H H 1 8.55 0.00 . 1 . . . . . 637 THR H . 28050 1 97 . 1 . 1 27 27 THR C C 13 175.61 0.00 . 1 . . . . . 637 THR C . 28050 1 98 . 1 . 1 27 27 THR CA C 13 59.89 0.00 . 1 . . . . . 637 THR CA . 28050 1 99 . 1 . 1 27 27 THR CB C 13 67.65 0.00 . 1 . . . . . 637 THR CB . 28050 1 100 . 1 . 1 27 27 THR CG2 C 13 22.15 0.00 . 1 . . . . . 637 THR CG . 28050 1 101 . 1 . 1 27 27 THR N N 15 112.75 0.00 . 1 . . . . . 637 THR N . 28050 1 102 . 1 . 1 28 28 THR H H 1 7.73 0.00 . 1 . . . . . 638 THR H . 28050 1 103 . 1 . 1 28 28 THR C C 13 173.67 0.00 . 1 . . . . . 638 THR C . 28050 1 104 . 1 . 1 28 28 THR CA C 13 59.76 0.00 . 1 . . . . . 638 THR CA . 28050 1 105 . 1 . 1 28 28 THR CB C 13 66.52 0.00 . 1 . . . . . 638 THR CB . 28050 1 106 . 1 . 1 28 28 THR CG2 C 13 21.74 0.00 . 1 . . . . . 638 THR CG . 28050 1 107 . 1 . 1 28 28 THR N N 15 118.91 0.00 . 1 . . . . . 638 THR N . 28050 1 108 . 1 . 1 29 29 ASN H H 1 8.62 0.00 . 1 . . . . . 639 ASN H . 28050 1 109 . 1 . 1 29 29 ASN C C 13 172.77 0.00 . 1 . . . . . 639 ASN C . 28050 1 110 . 1 . 1 29 29 ASN CA C 13 52.61 0.00 . 1 . . . . . 639 ASN CA . 28050 1 111 . 1 . 1 29 29 ASN CB C 13 40.71 0.00 . 1 . . . . . 639 ASN CB . 28050 1 112 . 1 . 1 29 29 ASN N N 15 119.65 0.00 . 1 . . . . . 639 ASN N . 28050 1 113 . 1 . 1 30 30 GLN H H 1 8.79 0.00 . 1 . . . . . 640 GLN H . 28050 1 114 . 1 . 1 30 30 GLN C C 13 175.54 0.00 . 1 . . . . . 640 GLN C . 28050 1 115 . 1 . 1 30 30 GLN CA C 13 53.62 0.00 . 1 . . . . . 640 GLN CA . 28050 1 116 . 1 . 1 30 30 GLN CB C 13 27.77 0.00 . 1 . . . . . 640 GLN CB . 28050 1 117 . 1 . 1 30 30 GLN CG C 13 33.23 0.00 . 1 . . . . . 640 GLN CG . 28050 1 118 . 1 . 1 30 30 GLN N N 15 121.12 0.00 . 1 . . . . . 640 GLN N . 28050 1 119 . 1 . 1 31 31 ASP H H 1 8.57 0.00 . 1 . . . . . 641 ASP H . 28050 1 120 . 1 . 1 31 31 ASP C C 13 176.09 0.00 . 1 . . . . . 641 ASP C . 28050 1 121 . 1 . 1 31 31 ASP CA C 13 54.30 0.00 . 1 . . . . . 641 ASP CA . 28050 1 122 . 1 . 1 31 31 ASP CB C 13 43.13 0.00 . 1 . . . . . 641 ASP CB . 28050 1 123 . 1 . 1 31 31 ASP N N 15 120.78 0.00 . 1 . . . . . 641 ASP N . 28050 1 124 . 1 . 1 32 32 GLY H H 1 8.43 0.00 . 1 . . . . . 642 GLY H . 28050 1 125 . 1 . 1 32 32 GLY C C 13 173.47 0.00 . 1 . . . . . 642 GLY C . 28050 1 126 . 1 . 1 32 32 GLY CA C 13 45.07 0.00 . 1 . . . . . 642 GLY CA . 28050 1 127 . 1 . 1 32 32 GLY N N 15 109.68 0.00 . 1 . . . . . 642 GLY N . 28050 1 128 . 1 . 1 33 33 LEU H H 1 9.52 0.00 . 1 . . . . . 643 LEU H . 28050 1 129 . 1 . 1 33 33 LEU CA C 13 57.90 0.00 . 1 . . . . . 643 LEU CA . 28050 1 130 . 1 . 1 33 33 LEU CB C 13 41.39 0.00 . 1 . . . . . 643 LEU CB . 28050 1 131 . 1 . 1 33 33 LEU CG C 13 25.77 0.00 . 1 . . . . . 643 LEU CG . 28050 1 132 . 1 . 1 33 33 LEU CD1 C 13 23.73 0.00 . 1 . . . . . 643 LEU CD . 28050 1 133 . 1 . 1 33 33 LEU CD2 C 13 23.73 0.00 . 1 . . . . . 643 LEU CD . 28050 1 134 . 1 . 1 33 33 LEU N N 15 130.61 0.00 . 1 . . . . . 643 LEU N . 28050 1 135 . 1 . 1 34 34 GLN H H 1 6.48 0.00 . 1 . . . . . 644 GLN H . 28050 1 136 . 1 . 1 34 34 GLN C C 13 175.73 0.00 . 1 . . . . . 644 GLN C . 28050 1 137 . 1 . 1 34 34 GLN CA C 13 55.00 0.00 . 1 . . . . . 644 GLN CA . 28050 1 138 . 1 . 1 34 34 GLN CB C 13 30.26 0.00 . 1 . . . . . 644 GLN CB . 28050 1 139 . 1 . 1 34 34 GLN CG C 13 32.89 0.00 . 1 . . . . . 644 GLN CG . 28050 1 140 . 1 . 1 34 34 GLN N N 15 110.40 0.00 . 1 . . . . . 644 GLN N . 28050 1 141 . 1 . 1 35 35 GLY H H 1 9.07 0.00 . 1 . . . . . 645 GLY H . 28050 1 142 . 1 . 1 35 35 GLY C C 13 174.12 0.00 . 1 . . . . . 645 GLY C . 28050 1 143 . 1 . 1 35 35 GLY CA C 13 46.80 0.00 . 1 . . . . . 645 GLY CA . 28050 1 144 . 1 . 1 35 35 GLY N N 15 117.67 0.00 . 1 . . . . . 645 GLY N . 28050 1 145 . 1 . 1 36 36 SER H H 1 11.69 0.00 . 1 . . . . . 646 SER H . 28050 1 146 . 1 . 1 36 36 SER C C 13 173.70 0.00 . 1 . . . . . 646 SER C . 28050 1 147 . 1 . 1 36 36 SER CA C 13 58.35 0.00 . 1 . . . . . 646 SER CA . 28050 1 148 . 1 . 1 36 36 SER CB C 13 64.50 0.00 . 1 . . . . . 646 SER CB . 28050 1 149 . 1 . 1 36 36 SER N N 15 128.22 0.00 . 1 . . . . . 646 SER N . 28050 1 150 . 1 . 1 37 37 ALA H H 1 9.00 0.00 . 1 . . . . . 647 ALA H . 28050 1 151 . 1 . 1 37 37 ALA C C 13 176.07 0.00 . 1 . . . . . 647 ALA C . 28050 1 152 . 1 . 1 37 37 ALA CA C 13 48.97 0.00 . 1 . . . . . 647 ALA CA . 28050 1 153 . 1 . 1 37 37 ALA CB C 13 22.52 0.00 . 1 . . . . . 647 ALA CB . 28050 1 154 . 1 . 1 37 37 ALA N N 15 130.09 0.00 . 1 . . . . . 647 ALA N . 28050 1 155 . 1 . 1 38 38 ASN H H 1 8.41 0.00 . 1 . . . . . 648 ASN H . 28050 1 156 . 1 . 1 38 38 ASN C C 13 174.16 0.00 . 1 . . . . . 648 ASN C . 28050 1 157 . 1 . 1 38 38 ASN CA C 13 51.45 0.00 . 1 . . . . . 648 ASN CA . 28050 1 158 . 1 . 1 38 38 ASN CB C 13 36.67 0.00 . 1 . . . . . 648 ASN CB . 28050 1 159 . 1 . 1 38 38 ASN N N 15 117.00 0.00 . 1 . . . . . 648 ASN N . 28050 1 160 . 1 . 1 39 39 LYS H H 1 8.45 0.00 . 1 . . . . . 649 LYS H . 28050 1 161 . 1 . 1 39 39 LYS C C 13 172.91 0.00 . 1 . . . . . 649 LYS C . 28050 1 162 . 1 . 1 39 39 LYS CA C 13 55.23 0.00 . 1 . . . . . 649 LYS CA . 28050 1 163 . 1 . 1 39 39 LYS CB C 13 32.19 0.00 . 1 . . . . . 649 LYS CB . 28050 1 164 . 1 . 1 39 39 LYS CE C 13 41.58 0.00 . 1 . . . . . 649 LYS CE . 28050 1 165 . 1 . 1 39 39 LYS N N 15 130.86 0.00 . 1 . . . . . 649 LYS N . 28050 1 166 . 1 . 1 40 40 LEU H H 1 8.65 0.00 . 1 . . . . . 650 LEU H . 28050 1 167 . 1 . 1 40 40 LEU C C 13 174.10 0.00 . 1 . . . . . 650 LEU C . 28050 1 168 . 1 . 1 40 40 LEU CA C 13 54.23 0.00 . 1 . . . . . 650 LEU CA . 28050 1 169 . 1 . 1 40 40 LEU CB C 13 42.74 0.00 . 1 . . . . . 650 LEU CB . 28050 1 170 . 1 . 1 40 40 LEU CG C 13 26.66 0.00 . 1 . . . . . 650 LEU CG1 . 28050 1 171 . 1 . 1 40 40 LEU CD1 C 13 24.02 0.00 . 2 . . . . . 650 LEU CD1 . 28050 1 172 . 1 . 1 40 40 LEU N N 15 133.48 0.00 . 1 . . . . . 650 LEU N . 28050 1 173 . 1 . 1 41 41 ASN H H 1 8.11 0.00 . 1 . . . . . 651 ASN H . 28050 1 174 . 1 . 1 41 41 ASN C C 13 173.27 0.00 . 1 . . . . . 651 ASN C . 28050 1 175 . 1 . 1 41 41 ASN CA C 13 52.57 0.00 . 1 . . . . . 651 ASN CA . 28050 1 176 . 1 . 1 41 41 ASN CB C 13 40.09 0.00 . 1 . . . . . 651 ASN CB . 28050 1 177 . 1 . 1 41 41 ASN N N 15 127.30 0.00 . 1 . . . . . 651 ASN N . 28050 1 178 . 1 . 1 42 42 GLY H H 1 7.95 0.00 . 1 . . . . . 652 GLY H . 28050 1 179 . 1 . 1 42 42 GLY C C 13 171.28 0.00 . 1 . . . . . 652 GLY C . 28050 1 180 . 1 . 1 42 42 GLY CA C 13 44.87 0.00 . 1 . . . . . 652 GLY CA . 28050 1 181 . 1 . 1 42 42 GLY N N 15 113.68 0.00 . 1 . . . . . 652 GLY N . 28050 1 182 . 1 . 1 43 43 GLU H H 1 8.38 0.00 . 1 . . . . . 653 GLU H . 28050 1 183 . 1 . 1 43 43 GLU C C 13 176.21 0.00 . 1 . . . . . 653 GLU C . 28050 1 184 . 1 . 1 43 43 GLU CA C 13 54.28 0.00 . 1 . . . . . 653 GLU CA . 28050 1 185 . 1 . 1 43 43 GLU CB C 13 32.66 0.00 . 1 . . . . . 653 GLU CB . 28050 1 186 . 1 . 1 43 43 GLU CG C 13 36.25 0.00 . 1 . . . . . 653 GLU CG . 28050 1 187 . 1 . 1 43 43 GLU N N 15 124.38 0.00 . 1 . . . . . 653 GLU N . 28050 1 188 . 1 . 1 44 44 THR H H 1 9.17 0.00 . 1 . . . . . 654 THR H . 28050 1 189 . 1 . 1 44 44 THR C C 13 170.52 0.00 . 1 . . . . . 654 THR C . 28050 1 190 . 1 . 1 44 44 THR CA C 13 59.80 0.00 . 1 . . . . . 654 THR CA . 28050 1 191 . 1 . 1 44 44 THR CB C 13 69.51 0.00 . 1 . . . . . 654 THR CB . 28050 1 192 . 1 . 1 44 44 THR CG2 C 13 20.26 0.00 . 1 . . . . . 654 THR CG . 28050 1 193 . 1 . 1 44 44 THR N N 15 122.54 0.00 . 1 . . . . . 654 THR N . 28050 1 194 . 1 . 1 45 45 LYS H H 1 8.61 0.00 . 1 . . . . . 655 LYS H . 28050 1 195 . 1 . 1 45 45 LYS C C 13 174.21 0.00 . 1 . . . . . 655 LYS C . 28050 1 196 . 1 . 1 45 45 LYS CA C 13 53.71 0.00 . 1 . . . . . 655 LYS CA . 28050 1 197 . 1 . 1 45 45 LYS CB C 13 37.38 0.00 . 1 . . . . . 655 LYS CB . 28050 1 198 . 1 . 1 45 45 LYS CG C 13 23.57 0.00 . 1 . . . . . 655 LYS CG . 28050 1 199 . 1 . 1 45 45 LYS CD C 13 29.33 0.00 . 1 . . . . . 655 LYS CD . 28050 1 200 . 1 . 1 45 45 LYS CE C 13 41.27 0.00 . 1 . . . . . 655 LYS CE . 28050 1 201 . 1 . 1 45 45 LYS N N 15 129.98 0.00 . 1 . . . . . 655 LYS N . 28050 1 202 . 1 . 1 46 46 ILE H H 1 8.66 0.00 . 1 . . . . . 656 ILE H . 28050 1 203 . 1 . 1 46 46 ILE C C 13 170.74 0.00 . 1 . . . . . 656 ILE C . 28050 1 204 . 1 . 1 46 46 ILE CA C 13 58.77 0.00 . 1 . . . . . 656 ILE CA . 28050 1 205 . 1 . 1 46 46 ILE CB C 13 41.25 0.00 . 1 . . . . . 656 ILE CB . 28050 1 206 . 1 . 1 46 46 ILE CG1 C 13 24.368 0.00 . 1 . . . . . 656 ILE CG1 . 28050 1 207 . 1 . 1 46 46 ILE CG2 C 13 14.69 0.00 . 1 . . . . . 656 ILE CG2 . 28050 1 208 . 1 . 1 46 46 ILE CD1 C 13 13.47 0.00 . 1 . . . . . 656 ILE CD . 28050 1 209 . 1 . 1 46 46 ILE N N 15 126.18 0.00 . 1 . . . . . 656 ILE N . 28050 1 210 . 1 . 1 47 47 LYS H H 1 7.72 0.00 . 1 . . . . . 657 LYS H . 28050 1 211 . 1 . 1 47 47 LYS C C 13 175.14 0.00 . 1 . . . . . 657 LYS C . 28050 1 212 . 1 . 1 47 47 LYS CA C 13 53.58 0.00 . 1 . . . . . 657 LYS CA . 28050 1 213 . 1 . 1 47 47 LYS CB C 13 33.28 0.00 . 1 . . . . . 657 LYS CB . 28050 1 214 . 1 . 1 47 47 LYS CE C 13 41.09 0.00 . 1 . . . . . 657 LYS CE . 28050 1 215 . 1 . 1 47 47 LYS N N 15 125.88 0.00 . 1 . . . . . 657 LYS N . 28050 1 216 . 1 . 1 48 48 ILE H H 1 9.04 0.00 . 1 . . . . . 658 ILE H . 28050 1 217 . 1 . 1 48 48 ILE C C 13 172.00 0.00 . 1 . . . . . 658 ILE C . 28050 1 218 . 1 . 1 48 48 ILE CA C 13 56.94 0.00 . 1 . . . . . 658 ILE CA . 28050 1 219 . 1 . 1 48 48 ILE CB C 13 40.21 0.00 . 1 . . . . . 658 ILE CB . 28050 1 220 . 1 . 1 48 48 ILE N N 15 126.03 0.00 . 1 . . . . . 658 ILE N . 28050 1 221 . 1 . 1 50 50 MET H H 1 8.77 0.00 . 1 . . . . . 660 MET H . 28050 1 222 . 1 . 1 50 50 MET C C 13 178.00 0.00 . 1 . . . . . 660 MET C . 28050 1 223 . 1 . 1 50 50 MET CA C 13 54.86 0.00 . 1 . . . . . 660 MET CA . 28050 1 224 . 1 . 1 50 50 MET CB C 13 29.13 0.00 . 1 . . . . . 660 MET CB . 28050 1 225 . 1 . 1 50 50 MET CG C 13 31.58 0.00 . 1 . . . . . 660 MET CG . 28050 1 226 . 1 . 1 50 50 MET N N 15 123.21 0.00 . 1 . . . . . 660 MET N . 28050 1 227 . 1 . 1 51 51 SER H H 1 8.09 0.00 . 1 . . . . . 661 SER H . 28050 1 228 . 1 . 1 51 51 SER C C 13 175.33 0.00 . 1 . . . . . 661 SER C . 28050 1 229 . 1 . 1 51 51 SER CA C 13 60.25 0.00 . 1 . . . . . 661 SER CA . 28050 1 230 . 1 . 1 51 51 SER CB C 13 61.93 0.00 . 1 . . . . . 661 SER CB . 28050 1 231 . 1 . 1 51 51 SER N N 15 113.24 0.00 . 1 . . . . . 661 SER N . 28050 1 232 . 1 . 1 52 52 GLU H H 1 7.83 0.00 . 1 . . . . . 662 GLU H . 28050 1 233 . 1 . 1 52 52 GLU C C 13 175.90 0.00 . 1 . . . . . 662 GLU C . 28050 1 234 . 1 . 1 52 52 GLU CA C 13 54.28 0.00 . 1 . . . . . 662 GLU CA . 28050 1 235 . 1 . 1 52 52 GLU CB C 13 28.49 0.00 . 1 . . . . . 662 GLU CB . 28050 1 236 . 1 . 1 52 52 GLU CG C 13 35.10 0.00 . 1 . . . . . 662 GLU CG . 28050 1 237 . 1 . 1 52 52 GLU N N 15 119.80 0.00 . 1 . . . . . 662 GLU N . 28050 1 238 . 1 . 1 53 53 LEU H H 1 7.59 0.00 . 1 . . . . . 663 LEU H . 28050 1 239 . 1 . 1 53 53 LEU C C 13 173.88 0.00 . 1 . . . . . 663 LEU C . 28050 1 240 . 1 . 1 53 53 LEU CA C 13 52.61 0.00 . 1 . . . . . 663 LEU CA . 28050 1 241 . 1 . 1 53 53 LEU CB C 13 44.54 0.00 . 1 . . . . . 663 LEU CB . 28050 1 242 . 1 . 1 53 53 LEU CG C 13 29.478 0.00 . 1 . . . . . 663 LEU CG . 28050 1 243 . 1 . 1 53 53 LEU CD1 C 13 24.64 0.00 . 1 . . . . . 663 LEU CD . 28050 1 244 . 1 . 1 53 53 LEU CD2 C 13 24.64 0.00 . 1 . . . . . 663 LEU CD . 28050 1 245 . 1 . 1 53 53 LEU N N 15 122.53 0.00 . 1 . . . . . 663 LEU N . 28050 1 246 . 1 . 1 54 54 LYS H H 1 7.99 0.00 . 1 . . . . . 664 LYS H . 28050 1 247 . 1 . 1 54 54 LYS C C 13 174.77 0.00 . 1 . . . . . 664 LYS C . 28050 1 248 . 1 . 1 54 54 LYS CA C 13 56.82 0.00 . 1 . . . . . 664 LYS CA . 28050 1 249 . 1 . 1 54 54 LYS CB C 13 32.82 0.00 . 1 . . . . . 664 LYS CB . 28050 1 250 . 1 . 1 54 54 LYS N N 15 113.65 0.00 . 1 . . . . . 664 LYS N . 28050 1 251 . 1 . 1 56 56 TYR H H 1 7.65 0.00 . 1 . . . . . 666 TYR H . 28050 1 252 . 1 . 1 56 56 TYR C C 13 174.72 0.00 . 1 . . . . . 666 TYR C . 28050 1 253 . 1 . 1 56 56 TYR CA C 13 58.08 0.00 . 1 . . . . . 666 TYR CA . 28050 1 254 . 1 . 1 56 56 TYR CB C 13 35.29 0.00 . 1 . . . . . 666 TYR CB . 28050 1 255 . 1 . 1 56 56 TYR N N 15 118.64 0.00 . 1 . . . . . 666 TYR N . 28050 1 256 . 1 . 1 57 57 LYS H H 1 8.10 0.00 . 1 . . . . . 667 LYS H . 28050 1 257 . 1 . 1 57 57 LYS C C 13 173.92 0.00 . 1 . . . . . 667 LYS C . 28050 1 258 . 1 . 1 57 57 LYS CA C 13 52.65 0.00 . 1 . . . . . 667 LYS CA . 28050 1 259 . 1 . 1 57 57 LYS CB C 13 35.46 0.00 . 1 . . . . . 667 LYS CB . 28050 1 260 . 1 . 1 57 57 LYS N N 15 120.11 0.00 . 1 . . . . . 667 LYS N . 28050 1 261 . 1 . 1 58 58 ARG H H 1 8.00 0.00 . 1 . . . . . 668 ARG H . 28050 1 262 . 1 . 1 58 58 ARG C C 13 173.47 0.00 . 1 . . . . . 668 ARG C . 28050 1 263 . 1 . 1 58 58 ARG CA C 13 54.82 0.00 . 1 . . . . . 668 ARG CA . 28050 1 264 . 1 . 1 58 58 ARG CB C 13 31.49 0.00 . 1 . . . . . 668 ARG CB . 28050 1 265 . 1 . 1 58 58 ARG CD C 13 43.06 0.00 . 1 . . . . . 668 ARG CD . 28050 1 266 . 1 . 1 58 58 ARG N N 15 122.22 0.00 . 1 . . . . . 668 ARG N . 28050 1 267 . 1 . 1 59 59 TYR H H 1 8.73 0.00 . 1 . . . . . 669 TYR H . 28050 1 268 . 1 . 1 59 59 TYR C C 13 173.92 0.00 . 1 . . . . . 669 TYR C . 28050 1 269 . 1 . 1 59 59 TYR CA C 13 55.89 0.00 . 1 . . . . . 669 TYR CA . 28050 1 270 . 1 . 1 59 59 TYR CB C 13 44.63 0.00 . 1 . . . . . 669 TYR CB . 28050 1 271 . 1 . 1 59 59 TYR N N 15 122.60 0.00 . 1 . . . . . 669 TYR N . 28050 1 272 . 1 . 1 60 60 VAL H H 1 9.02 0.00 . 1 . . . . . 670 VAL H . 28050 1 273 . 1 . 1 60 60 VAL C C 13 175.76 0.00 . 1 . . . . . 670 VAL C . 28050 1 274 . 1 . 1 60 60 VAL CA C 13 59.67 0.00 . 1 . . . . . 670 VAL CA . 28050 1 275 . 1 . 1 60 60 VAL CB C 13 34.92 0.00 . 1 . . . . . 670 VAL CB . 28050 1 276 . 1 . 1 60 60 VAL CG1 C 13 21.50 0.00 . 1 . . . . . 670 VAL CG# . 28050 1 277 . 1 . 1 60 60 VAL CG2 C 13 21.50 0.00 . 1 . . . . . 670 VAL CG# . 28050 1 278 . 1 . 1 60 60 VAL N N 15 115.42 0.00 . 1 . . . . . 670 VAL N . 28050 1 279 . 1 . 1 61 61 PHE H H 1 9.90 0.00 . 1 . . . . . 671 PHE H . 28050 1 280 . 1 . 1 61 61 PHE C C 13 173.15 0.00 . 1 . . . . . 671 PHE C . 28050 1 281 . 1 . 1 61 61 PHE CA C 13 54.29 0.00 . 1 . . . . . 671 PHE CA . 28050 1 282 . 1 . 1 61 61 PHE CB C 13 40.35 0.00 . 1 . . . . . 671 PHE CB . 28050 1 283 . 1 . 1 61 61 PHE N N 15 132.57 0.00 . 1 . . . . . 671 PHE N . 28050 1 284 . 1 . 1 62 62 SER H H 1 9.20 0.00 . 1 . . . . . 672 SER H . 28050 1 285 . 1 . 1 62 62 SER C C 13 170.41 0.00 . 1 . . . . . 672 SER C . 28050 1 286 . 1 . 1 62 62 SER CA C 13 54.80 0.00 . 1 . . . . . 672 SER CA . 28050 1 287 . 1 . 1 62 62 SER CB C 13 67.06 0.00 . 1 . . . . . 672 SER CB . 28050 1 288 . 1 . 1 62 62 SER N N 15 123.26 0.00 . 1 . . . . . 672 SER N . 28050 1 289 . 1 . 1 63 63 GLY H H 1 6.51 0.00 . 1 . . . . . 673 GLY H . 28050 1 290 . 1 . 1 63 63 GLY C C 13 168.54 0.00 . 1 . . . . . 673 GLY C . 28050 1 291 . 1 . 1 63 63 GLY CA C 13 45.06 0.00 . 1 . . . . . 673 GLY CA . 28050 1 292 . 1 . 1 63 63 GLY N N 15 106.75 0.00 . 1 . . . . . 673 GLY N . 28050 1 293 . 1 . 1 64 64 TYR H H 1 7.93 0.00 . 1 . . . . . 674 TYR H . 28050 1 294 . 1 . 1 64 64 TYR C C 13 174.65 0.00 . 1 . . . . . 674 TYR C . 28050 1 295 . 1 . 1 64 64 TYR CA C 13 55.69 0.00 . 1 . . . . . 674 TYR CA . 28050 1 296 . 1 . 1 64 64 TYR CB C 13 41.11 0.00 . 1 . . . . . 674 TYR CB . 28050 1 297 . 1 . 1 64 64 TYR N N 15 116.01 0.00 . 1 . . . . . 674 TYR N . 28050 1 298 . 1 . 1 65 65 SER H H 1 8.54 0.00 . 1 . . . . . 675 SER H . 28050 1 299 . 1 . 1 65 65 SER C C 13 174.08 0.00 . 1 . . . . . 675 SER C . 28050 1 300 . 1 . 1 65 65 SER CA C 13 56.73 0.00 . 1 . . . . . 675 SER CA . 28050 1 301 . 1 . 1 65 65 SER CB C 13 69.19 0.00 . 1 . . . . . 675 SER CB . 28050 1 302 . 1 . 1 65 65 SER N N 15 116.94 0.00 . 1 . . . . . 675 SER N . 28050 1 303 . 1 . 1 66 66 LYS H H 1 8.65 0.00 . 1 . . . . . 676 LYS H . 28050 1 304 . 1 . 1 66 66 LYS C C 13 173.15 0.00 . 1 . . . . . 676 LYS C . 28050 1 305 . 1 . 1 66 66 LYS CA C 13 56.31 0.00 . 1 . . . . . 676 LYS CA . 28050 1 306 . 1 . 1 66 66 LYS CB C 13 35.21 0.00 . 1 . . . . . 676 LYS CB . 28050 1 307 . 1 . 1 66 66 LYS N N 15 117.82 0.00 . 1 . . . . . 676 LYS N . 28050 1 308 . 1 . 1 67 67 ASP H H 1 8.27 0.00 . 1 . . . . . 677 ASP H . 28050 1 309 . 1 . 1 67 67 ASP C C 13 174.22 0.00 . 1 . . . . . 677 ASP C . 28050 1 310 . 1 . 1 67 67 ASP CA C 13 50.72 0.00 . 1 . . . . . 677 ASP CA . 28050 1 311 . 1 . 1 67 67 ASP CB C 13 42.88 0.00 . 1 . . . . . 677 ASP CB . 28050 1 312 . 1 . 1 67 67 ASP N N 15 117.00 0.00 . 1 . . . . . 677 ASP N . 28050 1 313 . 1 . 1 69 69 LEU H H 1 8.20 0.00 . 1 . . . . . 679 LEU H . 28050 1 314 . 1 . 1 69 69 LEU C C 13 177.03 0.00 . 1 . . . . . 679 LEU C . 28050 1 315 . 1 . 1 69 69 LEU CA C 13 54.01 0.00 . 1 . . . . . 679 LEU CA . 28050 1 316 . 1 . 1 69 69 LEU CB C 13 42.05 0.00 . 1 . . . . . 679 LEU CB . 28050 1 317 . 1 . 1 69 69 LEU CG C 13 26.82 0.00 . 1 . . . . . 679 LEU CG . 28050 1 318 . 1 . 1 69 69 LEU CD1 C 13 23.43 0.00 . 1 . . . . . 679 LEU CD . 28050 1 319 . 1 . 1 69 69 LEU CD2 C 13 23.43 0.00 . 1 . . . . . 679 LEU CD . 28050 1 320 . 1 . 1 69 69 LEU N N 15 117.04 0.00 . 1 . . . . . 679 LEU N . 28050 1 321 . 1 . 1 70 70 THR H H 1 8.05 0.00 . 1 . . . . . 680 THR H . 28050 1 322 . 1 . 1 70 70 THR C C 13 172.92 0.00 . 1 . . . . . 680 THR C . 28050 1 323 . 1 . 1 70 70 THR CA C 13 60.87 0.00 . 1 . . . . . 680 THR CA . 28050 1 324 . 1 . 1 70 70 THR CB C 13 69.07 0.00 . 1 . . . . . 680 THR CB . 28050 1 325 . 1 . 1 70 70 THR N N 15 113.74 0.00 . 1 . . . . . 680 THR N . 28050 1 326 . 1 . 1 73 73 SER H H 1 8.00 0.00 . 1 . . . . . 683 SER H . 28050 1 327 . 1 . 1 73 73 SER C C 13 172.22 0.00 . 1 . . . . . 683 SER C . 28050 1 328 . 1 . 1 73 73 SER CA C 13 56.87 0.00 . 1 . . . . . 683 SER CA . 28050 1 329 . 1 . 1 73 73 SER CB C 13 65.18 0.00 . 1 . . . . . 683 SER CB . 28050 1 330 . 1 . 1 73 73 SER N N 15 113.25 0.00 . 1 . . . . . 683 SER N . 28050 1 331 . 1 . 1 74 74 ILE H H 1 9.32 0.00 . 1 . . . . . 684 ILE H . 28050 1 332 . 1 . 1 74 74 ILE C C 13 174.20 0.00 . 1 . . . . . 684 ILE C . 28050 1 333 . 1 . 1 74 74 ILE CA C 13 59.56 0.00 . 1 . . . . . 684 ILE CA . 28050 1 334 . 1 . 1 74 74 ILE CB C 13 41.15 0.00 . 1 . . . . . 684 ILE CB . 28050 1 335 . 1 . 1 74 74 ILE CG1 C 13 27.30 0.00 . 1 . . . . . 684 ILE CG1 . 28050 1 336 . 1 . 1 74 74 ILE CG2 C 13 17.16 0.00 . 1 . . . . . 684 ILE CG2 . 28050 1 337 . 1 . 1 74 74 ILE CD1 C 13 13.39 0.00 . 1 . . . . . 684 ILE CD1 . 28050 1 338 . 1 . 1 74 74 ILE N N 15 123.27 0.00 . 1 . . . . . 684 ILE N . 28050 1 339 . 1 . 1 75 75 ILE H H 1 8.66 0.00 . 1 . . . . . 685 ILE H . 28050 1 340 . 1 . 1 75 75 ILE C C 13 174.00 0.00 . 1 . . . . . 685 ILE C . 28050 1 341 . 1 . 1 75 75 ILE CA C 13 60.57 0.00 . 1 . . . . . 685 ILE CA . 28050 1 342 . 1 . 1 75 75 ILE CB C 13 38.55 0.00 . 1 . . . . . 685 ILE CB . 28050 1 343 . 1 . 1 75 75 ILE CG1 C 13 27.42 0.00 . 1 . . . . . 685 ILE CG1 . 28050 1 344 . 1 . 1 75 75 ILE CG2 C 13 17.10 0.00 . 1 . . . . . 685 ILE CG2 . 28050 1 345 . 1 . 1 75 75 ILE CD1 C 13 13.20 0.00 . 1 . . . . . 685 ILE CD . 28050 1 346 . 1 . 1 75 75 ILE N N 15 128.72 0.00 . 1 . . . . . 685 ILE N . 28050 1 347 . 1 . 1 76 76 VAL H H 1 8.65 0.00 . 1 . . . . . 686 VAL H . 28050 1 348 . 1 . 1 76 76 VAL C C 13 173.99 0.00 . 1 . . . . . 686 VAL C . 28050 1 349 . 1 . 1 76 76 VAL CA C 13 60.60 0.00 . 1 . . . . . 686 VAL CA . 28050 1 350 . 1 . 1 76 76 VAL CB C 13 32.36 0.00 . 1 . . . . . 686 VAL CB . 28050 1 351 . 1 . 1 76 76 VAL CG1 C 13 19.50 0.00 . 2 . . . . . 686 VAL CG1 . 28050 1 352 . 1 . 1 76 76 VAL CG2 C 13 20.99 0.00 . 2 . . . . . 686 VAL CG2 . 28050 1 353 . 1 . 1 76 76 VAL N N 15 129.49 0.00 . 1 . . . . . 686 VAL N . 28050 1 354 . 1 . 1 77 77 LYS H H 1 9.18 0.00 . 1 . . . . . 687 LYS H . 28050 1 355 . 1 . 1 77 77 LYS C C 13 174.69 0.00 . 1 . . . . . 687 LYS C . 28050 1 356 . 1 . 1 77 77 LYS CA C 13 54.01 0.00 . 1 . . . . . 687 LYS CA . 28050 1 357 . 1 . 1 77 77 LYS CB C 13 34.49 0.00 . 1 . . . . . 687 LYS CB . 28050 1 358 . 1 . 1 77 77 LYS CG C 13 24.35 0.00 . 1 . . . . . 687 LYS CG . 28050 1 359 . 1 . 1 77 77 LYS CD C 13 28.97 0.00 . 1 . . . . . 687 LYS CD . 28050 1 360 . 1 . 1 77 77 LYS CE C 13 41.11 0.00 . 1 . . . . . 687 LYS CE . 28050 1 361 . 1 . 1 77 77 LYS N N 15 128.63 0.00 . 1 . . . . . 687 LYS N . 28050 1 362 . 1 . 1 78 78 ILE H H 1 8.43 0.00 . 1 . . . . . 688 ILE H . 28050 1 363 . 1 . 1 78 78 ILE C C 13 173.87 0.00 . 1 . . . . . 688 ILE C . 28050 1 364 . 1 . 1 78 78 ILE CA C 13 60.19 0.00 . 1 . . . . . 688 ILE CA . 28050 1 365 . 1 . 1 78 78 ILE CB C 13 39.70 0.00 . 1 . . . . . 688 ILE CB . 28050 1 366 . 1 . 1 78 78 ILE CG1 C 13 15.82 0.00 . 1 . . . . . 688 ILE CG1 . 28050 1 367 . 1 . 1 78 78 ILE CG2 C 13 13.38 0.00 . 1 . . . . . 688 ILE CG2 . 28050 1 368 . 1 . 1 78 78 ILE N N 15 125.09 0.00 . 1 . . . . . 688 ILE N . 28050 1 369 . 1 . 1 79 79 LYS H H 1 9.04 0.00 . 1 . . . . . 689 LYS H . 28050 1 370 . 1 . 1 79 79 LYS C C 13 172.81 0.00 . 1 . . . . . 689 LYS C . 28050 1 371 . 1 . 1 79 79 LYS CA C 13 55.18 0.00 . 1 . . . . . 689 LYS CA . 28050 1 372 . 1 . 1 79 79 LYS CB C 13 33.86 0.00 . 1 . . . . . 689 LYS CB . 28050 1 373 . 1 . 1 79 79 LYS CE C 13 41.73 0.00 . 1 . . . . . 689 LYS CE . 28050 1 374 . 1 . 1 79 79 LYS N N 15 130.66 0.00 . 1 . . . . . 689 LYS N . 28050 1 375 . 1 . 1 80 80 ALA H H 1 7.92 0.00 . 1 . . . . . 690 ALA H . 28050 1 376 . 1 . 1 80 80 ALA C C 13 175.36 0.00 . 1 . . . . . 690 ALA C . 28050 1 377 . 1 . 1 80 80 ALA CA C 13 51.28 0.00 . 1 . . . . . 690 ALA CA . 28050 1 378 . 1 . 1 80 80 ALA CB C 13 19.01 0.00 . 1 . . . . . 690 ALA CB . 28050 1 379 . 1 . 1 80 80 ALA N N 15 133.13 0.00 . 1 . . . . . 690 ALA N . 28050 1 380 . 1 . 1 81 81 LYS H H 1 8.89 0.00 . 1 . . . . . 691 LYS H . 28050 1 381 . 1 . 1 81 81 LYS C C 13 176.77 0.00 . 1 . . . . . 691 LYS C . 28050 1 382 . 1 . 1 81 81 LYS CA C 13 60.11 0.00 . 1 . . . . . 691 LYS CA . 28050 1 383 . 1 . 1 81 81 LYS CB C 13 32.61 0.00 . 1 . . . . . 691 LYS CB . 28050 1 384 . 1 . 1 81 81 LYS N N 15 129.13 0.00 . 1 . . . . . 691 LYS N . 28050 1 385 . 1 . 1 83 83 GLU H H 1 8.78 0.00 . 1 . . . . . 693 GLU H . 28050 1 386 . 1 . 1 83 83 GLU C C 13 174.81 0.00 . 1 . . . . . 693 GLU C . 28050 1 387 . 1 . 1 83 83 GLU CA C 13 54.84 0.00 . 1 . . . . . 693 GLU CA . 28050 1 388 . 1 . 1 83 83 GLU CB C 13 30.11 0.00 . 1 . . . . . 693 GLU CB . 28050 1 389 . 1 . 1 83 83 GLU CG C 13 36.40 0.00 . 1 . . . . . 693 GLU CG . 28050 1 390 . 1 . 1 83 83 GLU N N 15 124.60 0.00 . 1 . . . . . 693 GLU N . 28050 1 391 . 1 . 1 84 84 LYS H H 1 8.58 0.00 . 1 . . . . . 694 LYS H . 28050 1 392 . 1 . 1 84 84 LYS C C 13 174.75 0.00 . 1 . . . . . 694 LYS C . 28050 1 393 . 1 . 1 84 84 LYS CA C 13 54.84 0.00 . 1 . . . . . 694 LYS CA . 28050 1 394 . 1 . 1 84 84 LYS CB C 13 35.60 0.00 . 1 . . . . . 694 LYS CB . 28050 1 395 . 1 . 1 84 84 LYS CG C 13 24.54 0.00 . 1 . . . . . 694 LYS CG . 28050 1 396 . 1 . 1 84 84 LYS CD C 13 28.11 0.00 . 1 . . . . . 694 LYS CD . 28050 1 397 . 1 . 1 84 84 LYS CE C 13 41.68 0.00 . 1 . . . . . 694 LYS CE . 28050 1 398 . 1 . 1 84 84 LYS N N 15 127.99 0.00 . 1 . . . . . 694 LYS N . 28050 1 399 . 1 . 1 85 85 THR H H 1 8.45 0.00 . 1 . . . . . 695 THR H . 28050 1 400 . 1 . 1 85 85 THR C C 13 172.37 0.00 . 1 . . . . . 695 THR C . 28050 1 401 . 1 . 1 85 85 THR CA C 13 60.97 0.00 . 1 . . . . . 695 THR CA . 28050 1 402 . 1 . 1 85 85 THR CB C 13 70.30 0.00 . 1 . . . . . 695 THR CB . 28050 1 403 . 1 . 1 85 85 THR CG2 C 13 21.04 0.00 . 1 . . . . . 695 THR CG . 28050 1 404 . 1 . 1 85 85 THR N N 15 121.24 0.00 . 1 . . . . . 695 THR N . 28050 1 405 . 1 . 1 86 86 ASP H H 1 9.23 0.00 . 1 . . . . . 696 ASP H . 28050 1 406 . 1 . 1 86 86 ASP C C 13 172.54 0.00 . 1 . . . . . 696 ASP C . 28050 1 407 . 1 . 1 86 86 ASP CA C 13 52.39 0.00 . 1 . . . . . 696 ASP CA . 28050 1 408 . 1 . 1 86 86 ASP CB C 13 46.00 0.00 . 1 . . . . . 696 ASP CB . 28050 1 409 . 1 . 1 86 86 ASP N N 15 128.28 0.00 . 1 . . . . . 696 ASP N . 28050 1 410 . 1 . 1 87 87 TYR H H 1 8.56 0.00 . 1 . . . . . 697 TYR H . 28050 1 411 . 1 . 1 87 87 TYR C C 13 173.75 0.00 . 1 . . . . . 697 TYR C . 28050 1 412 . 1 . 1 87 87 TYR CA C 13 56.85 0.00 . 1 . . . . . 697 TYR CA . 28050 1 413 . 1 . 1 87 87 TYR CB C 13 39.31 0.00 . 1 . . . . . 697 TYR CB . 28050 1 414 . 1 . 1 87 87 TYR N N 15 120.66 0.00 . 1 . . . . . 697 TYR N . 28050 1 415 . 1 . 1 88 88 LEU H H 1 9.26 0.00 . 1 . . . . . 698 LEU H . 28050 1 416 . 1 . 1 88 88 LEU C C 13 174.11 0.00 . 1 . . . . . 698 LEU C . 28050 1 417 . 1 . 1 88 88 LEU CA C 13 53.43 0.00 . 1 . . . . . 698 LEU CA . 28050 1 418 . 1 . 1 88 88 LEU CB C 13 43.29 0.00 . 1 . . . . . 698 LEU CB . 28050 1 419 . 1 . 1 88 88 LEU CG C 13 26.94 0.00 . 1 . . . . . 698 LEU CG . 28050 1 420 . 1 . 1 88 88 LEU CD1 C 13 25.13 0.00 . 2 . . . . . 698 LEU CD1 . 28050 1 421 . 1 . 1 88 88 LEU CD2 C 13 22.61 0.00 . 2 . . . . . 698 LEU CD2 . 28050 1 422 . 1 . 1 88 88 LEU N N 15 130.93 0.00 . 1 . . . . . 698 LEU N . 28050 1 423 . 1 . 1 89 89 VAL H H 1 8.80 0.00 . 1 . . . . . 699 VAL H . 28050 1 424 . 1 . 1 89 89 VAL C C 13 173.76 0.00 . 1 . . . . . 699 VAL C . 28050 1 425 . 1 . 1 89 89 VAL CA C 13 59.16 0.00 . 1 . . . . . 699 VAL CA . 28050 1 426 . 1 . 1 89 89 VAL CB C 13 31.39 0.00 . 1 . . . . . 699 VAL CB . 28050 1 427 . 1 . 1 89 89 VAL N N 15 129.45 0.00 . 1 . . . . . 699 VAL N . 28050 1 428 . 1 . 1 91 91 GLU H H 1 8.87 0.00 . 1 . . . . . 701 GLU H . 28050 1 429 . 1 . 1 91 91 GLU C C 13 174.39 0.00 . 1 . . . . . 701 GLU C . 28050 1 430 . 1 . 1 91 91 GLU CA C 13 54.07 0.00 . 1 . . . . . 701 GLU CA . 28050 1 431 . 1 . 1 91 91 GLU CB C 13 30.68 0.00 . 1 . . . . . 701 GLU CB . 28050 1 432 . 1 . 1 91 91 GLU CG C 13 35.84 0.00 . 1 . . . . . 701 GLU CG . 28050 1 433 . 1 . 1 91 91 GLU N N 15 120.73 0.00 . 1 . . . . . 701 GLU N . 28050 1 434 . 1 . 1 92 92 GLN H H 1 8.40 0.00 . 1 . . . . . 702 GLN H . 28050 1 435 . 1 . 1 92 92 GLN C C 13 175.98 0.00 . 1 . . . . . 702 GLN C . 28050 1 436 . 1 . 1 92 92 GLN CA C 13 57.54 0.00 . 1 . . . . . 702 GLN CA . 28050 1 437 . 1 . 1 92 92 GLN CB C 13 28.61 0.00 . 1 . . . . . 702 GLN CB . 28050 1 438 . 1 . 1 92 92 GLN CG C 13 33.64 0.00 . 1 . . . . . 702 GLN CG . 28050 1 439 . 1 . 1 92 92 GLN N N 15 118.85 0.00 . 1 . . . . . 702 GLN N . 28050 1 440 . 1 . 1 93 93 GLY H H 1 7.51 0.00 . 1 . . . . . 703 GLY H . 28050 1 441 . 1 . 1 93 93 GLY C C 13 172.68 0.00 . 1 . . . . . 703 GLY C . 28050 1 442 . 1 . 1 93 93 GLY CA C 13 41.62 0.00 . 1 . . . . . 703 GLY CA . 28050 1 443 . 1 . 1 93 93 GLY N N 15 104.18 0.00 . 1 . . . . . 703 GLY N . 28050 1 444 . 1 . 1 94 94 TYR H H 1 8.51 0.00 . 1 . . . . . 704 TYR H . 28050 1 445 . 1 . 1 94 94 TYR C C 13 177.78 0.00 . 1 . . . . . 704 TYR C . 28050 1 446 . 1 . 1 94 94 TYR CA C 13 60.24 0.00 . 1 . . . . . 704 TYR CA . 28050 1 447 . 1 . 1 94 94 TYR CB C 13 39.33 0.00 . 1 . . . . . 704 TYR CB . 28050 1 448 . 1 . 1 94 94 TYR N N 15 117.55 0.00 . 1 . . . . . 704 TYR N . 28050 1 449 . 1 . 1 95 95 THR H H 1 8.24 0.00 . 1 . . . . . 705 THR H . 28050 1 450 . 1 . 1 95 95 THR C C 13 173.16 0.00 . 1 . . . . . 705 THR C . 28050 1 451 . 1 . 1 95 95 THR CA C 13 60.06 0.00 . 1 . . . . . 705 THR CA . 28050 1 452 . 1 . 1 95 95 THR CB C 13 73.17 0.00 . 1 . . . . . 705 THR CB . 28050 1 453 . 1 . 1 95 95 THR CG2 C 13 21.90 0.00 . 1 . . . . . 705 THR CG . 28050 1 454 . 1 . 1 95 95 THR N N 15 113.17 0.00 . 1 . . . . . 705 THR N . 28050 1 455 . 1 . 1 96 96 LYS H H 1 8.74 0.00 . 1 . . . . . 706 LYS H . 28050 1 456 . 1 . 1 96 96 LYS C C 13 175.43 0.00 . 1 . . . . . 706 LYS C . 28050 1 457 . 1 . 1 96 96 LYS CA C 13 55.12 0.00 . 1 . . . . . 706 LYS CA . 28050 1 458 . 1 . 1 96 96 LYS CB C 13 34.18 0.00 . 1 . . . . . 706 LYS CB . 28050 1 459 . 1 . 1 96 96 LYS CD C 13 29.34 0.00 . 1 . . . . . 706 LYS CD . 28050 1 460 . 1 . 1 96 96 LYS CE C 13 41.61 0.00 . 1 . . . . . 706 LYS CE . 28050 1 461 . 1 . 1 96 96 LYS N N 15 127.71 0.00 . 1 . . . . . 706 LYS N . 28050 1 462 . 1 . 1 97 97 PHE H H 1 8.54 0.00 . 1 . . . . . 707 PHE H . 28050 1 463 . 1 . 1 97 97 PHE C C 13 173.44 0.00 . 1 . . . . . 707 PHE C . 28050 1 464 . 1 . 1 97 97 PHE CA C 13 54.80 0.00 . 1 . . . . . 707 PHE CA . 28050 1 465 . 1 . 1 97 97 PHE CB C 13 40.96 0.00 . 1 . . . . . 707 PHE CB . 28050 1 466 . 1 . 1 97 97 PHE N N 15 126.12 0.00 . 1 . . . . . 707 PHE N . 28050 1 467 . 1 . 1 98 98 SER H H 1 7.79 0.00 . 1 . . . . . 708 SER H . 28050 1 468 . 1 . 1 98 98 SER C C 13 171.47 0.00 . 1 . . . . . 708 SER C . 28050 1 469 . 1 . 1 98 98 SER CA C 13 57.63 0.00 . 1 . . . . . 708 SER CA . 28050 1 470 . 1 . 1 98 98 SER CB C 13 65.55 0.00 . 1 . . . . . 708 SER CB . 28050 1 471 . 1 . 1 98 98 SER N N 15 113.91 0.00 . 1 . . . . . 708 SER N . 28050 1 472 . 1 . 1 99 99 TYR H H 1 9.47 0.00 . 1 . . . . . 709 TYR H . 28050 1 473 . 1 . 1 99 99 TYR C C 13 174.04 0.00 . 1 . . . . . 709 TYR C . 28050 1 474 . 1 . 1 99 99 TYR CA C 13 57.54 0.00 . 1 . . . . . 709 TYR CA . 28050 1 475 . 1 . 1 99 99 TYR CB C 13 43.02 0.00 . 1 . . . . . 709 TYR CB . 28050 1 476 . 1 . 1 99 99 TYR N N 15 123.86 0.00 . 1 . . . . . 709 TYR N . 28050 1 477 . 1 . 1 100 100 GLU H H 1 8.96 0.00 . 1 . . . . . 710 GLU H . 28050 1 478 . 1 . 1 100 100 GLU C C 13 176.10 0.00 . 1 . . . . . 710 GLU C . 28050 1 479 . 1 . 1 100 100 GLU CA C 13 54.98 0.00 . 1 . . . . . 710 GLU CA . 28050 1 480 . 1 . 1 100 100 GLU CB C 13 31.63 0.00 . 1 . . . . . 710 GLU CB . 28050 1 481 . 1 . 1 100 100 GLU CG C 13 36.55 0.00 . 1 . . . . . 710 GLU CG . 28050 1 482 . 1 . 1 100 100 GLU N N 15 124.80 0.00 . 1 . . . . . 710 GLU N . 28050 1 483 . 1 . 1 101 101 PHE H H 1 9.18 0.00 . 1 . . . . . 711 PHE H . 28050 1 484 . 1 . 1 101 101 PHE C C 13 171.12 0.00 . 1 . . . . . 711 PHE C . 28050 1 485 . 1 . 1 101 101 PHE CA C 13 55.96 0.00 . 1 . . . . . 711 PHE CA . 28050 1 486 . 1 . 1 101 101 PHE CB C 13 41.39 0.00 . 1 . . . . . 711 PHE CB . 28050 1 487 . 1 . 1 101 101 PHE N N 15 120.25 0.00 . 1 . . . . . 711 PHE N . 28050 1 488 . 1 . 1 102 102 GLU H H 1 8.89 0.00 . 1 . . . . . 712 GLU H . 28050 1 489 . 1 . 1 102 102 GLU C C 13 174.55 0.00 . 1 . . . . . 712 GLU C . 28050 1 490 . 1 . 1 102 102 GLU CA C 13 53.70 0.00 . 1 . . . . . 712 GLU CA . 28050 1 491 . 1 . 1 102 102 GLU CB C 13 34.36 0.00 . 1 . . . . . 712 GLU CB . 28050 1 492 . 1 . 1 102 102 GLU CG C 13 36.62 0.00 . 1 . . . . . 712 GLU CG . 28050 1 493 . 1 . 1 102 102 GLU N N 15 120.72 0.00 . 1 . . . . . 712 GLU N . 28050 1 494 . 1 . 1 103 103 THR H H 1 8.99 0.00 . 1 . . . . . 713 THR H . 28050 1 495 . 1 . 1 103 103 THR C C 13 175.28 0.00 . 1 . . . . . 713 THR C . 28050 1 496 . 1 . 1 103 103 THR CA C 13 58.70 0.00 . 1 . . . . . 713 THR CA . 28050 1 497 . 1 . 1 103 103 THR CB C 13 70.74 0.00 . 1 . . . . . 713 THR CB . 28050 1 498 . 1 . 1 103 103 THR CG2 C 13 23.53 0.00 . 1 . . . . . 713 THR CG . 28050 1 499 . 1 . 1 103 103 THR N N 15 111.51 0.00 . 1 . . . . . 713 THR N . 28050 1 500 . 1 . 1 104 104 THR H H 1 8.51 0.00 . 1 . . . . . 714 THR H . 28050 1 501 . 1 . 1 104 104 THR C C 13 172.22 0.00 . 1 . . . . . 714 THR C . 28050 1 502 . 1 . 1 104 104 THR CA C 13 58.80 0.00 . 1 . . . . . 714 THR CA . 28050 1 503 . 1 . 1 104 104 THR CB C 13 67.49 0.00 . 1 . . . . . 714 THR CB . 28050 1 504 . 1 . 1 104 104 THR CG2 C 13 21.37 0.00 . 1 . . . . . 714 THR CG . 28050 1 505 . 1 . 1 104 104 THR N N 15 112.60 0.00 . 1 . . . . . 714 THR N . 28050 1 506 . 1 . 1 105 105 GLU H H 1 7.98 0.00 . 1 . . . . . 715 GLU H . 28050 1 507 . 1 . 1 105 105 GLU C C 13 176.02 0.00 . 1 . . . . . 715 GLU C . 28050 1 508 . 1 . 1 105 105 GLU CA C 13 53.20 0.00 . 1 . . . . . 715 GLU CA . 28050 1 509 . 1 . 1 105 105 GLU CB C 13 30.15 0.00 . 1 . . . . . 715 GLU CB . 28050 1 510 . 1 . 1 105 105 GLU CG C 13 39.35 0.00 . 1 . . . . . 715 GLU CG . 28050 1 511 . 1 . 1 105 105 GLU N N 15 119.42 0.00 . 1 . . . . . 715 GLU N . 28050 1 512 . 1 . 1 106 106 LYS H H 1 8.67 0.00 . 1 . . . . . 716 LYS H . 28050 1 513 . 1 . 1 106 106 LYS C C 13 174.54 0.00 . 1 . . . . . 716 LYS C . 28050 1 514 . 1 . 1 106 106 LYS CA C 13 56.84 0.00 . 1 . . . . . 716 LYS CA . 28050 1 515 . 1 . 1 106 106 LYS CB C 13 31.30 0.00 . 1 . . . . . 716 LYS CB . 28050 1 516 . 1 . 1 106 106 LYS CG C 13 24.64 0.00 . 1 . . . . . 716 LYS CG . 28050 1 517 . 1 . 1 106 106 LYS CD C 13 31.56 0.00 . 1 . . . . . 716 LYS CD . 28050 1 518 . 1 . 1 106 106 LYS CE C 13 41.70 0.00 . 1 . . . . . 716 LYS CE . 28050 1 519 . 1 . 1 106 106 LYS N N 15 122.44 0.00 . 1 . . . . . 716 LYS N . 28050 1 520 . 1 . 1 107 107 ASP H H 1 7.65 0.00 . 1 . . . . . 717 ASP H . 28050 1 521 . 1 . 1 107 107 ASP C C 13 175.44 0.00 . 1 . . . . . 717 ASP C . 28050 1 522 . 1 . 1 107 107 ASP CA C 13 52.72 0.00 . 1 . . . . . 717 ASP CA . 28050 1 523 . 1 . 1 107 107 ASP CB C 13 40.04 0.00 . 1 . . . . . 717 ASP CB . 28050 1 524 . 1 . 1 107 107 ASP N N 15 123.97 0.00 . 1 . . . . . 717 ASP N . 28050 1 525 . 1 . 1 108 108 SER H H 1 7.55 0.00 . 1 . . . . . 718 SER H . 28050 1 526 . 1 . 1 108 108 SER CA C 13 57.79 0.00 . 1 . . . . . 718 SER CA . 28050 1 527 . 1 . 1 108 108 SER CB C 13 63.18 0.00 . 1 . . . . . 718 SER CB . 28050 1 528 . 1 . 1 108 108 SER N N 15 113.65 0.00 . 1 . . . . . 718 SER N . 28050 1 529 . 1 . 1 109 109 SER H H 1 8.01 0.00 . 1 . . . . . 719 SER H . 28050 1 530 . 1 . 1 109 109 SER C C 13 172.08 0.00 . 1 . . . . . 719 SER C . 28050 1 531 . 1 . 1 109 109 SER CA C 13 58.29 0.00 . 1 . . . . . 719 SER CA . 28050 1 532 . 1 . 1 109 109 SER CB C 13 63.78 0.00 . 1 . . . . . 719 SER CB . 28050 1 533 . 1 . 1 109 109 SER N N 15 118.28 0.00 . 1 . . . . . 719 SER N . 28050 1 534 . 1 . 1 110 110 ASN H H 1 8.20 0.00 . 1 . . . . . 720 ASN H . 28050 1 535 . 1 . 1 110 110 ASN C C 13 174.94 0.00 . 1 . . . . . 720 ASN C . 28050 1 536 . 1 . 1 110 110 ASN CA C 13 52.10 0.00 . 1 . . . . . 720 ASN CA . 28050 1 537 . 1 . 1 110 110 ASN CB C 13 40.14 0.00 . 1 . . . . . 720 ASN CB . 28050 1 538 . 1 . 1 110 110 ASN N N 15 115.90 0.00 . 1 . . . . . 720 ASN N . 28050 1 539 . 1 . 1 111 111 ILE H H 1 8.68 0.00 . 1 . . . . . 721 ILE H . 28050 1 540 . 1 . 1 111 111 ILE C C 13 175.04 0.00 . 1 . . . . . 721 ILE C . 28050 1 541 . 1 . 1 111 111 ILE CA C 13 58.83 0.00 . 1 . . . . . 721 ILE CA . 28050 1 542 . 1 . 1 111 111 ILE CB C 13 37.20 0.00 . 1 . . . . . 721 ILE CB . 28050 1 543 . 1 . 1 111 111 ILE CG1 C 13 24.111 0.00 . 1 . . . . . 721 ILE CG1 . 28050 1 544 . 1 . 1 111 111 ILE CG2 C 13 17.194 0.00 . 1 . . . . . 721 ILE CG2 . 28050 1 545 . 1 . 1 111 111 ILE CD1 C 13 12.73 0.00 . 1 . . . . . 721 ILE CD1 . 28050 1 546 . 1 . 1 111 111 ILE N N 15 123.24 0.00 . 1 . . . . . 721 ILE N . 28050 1 547 . 1 . 1 112 112 GLU H H 1 8.16 0.00 . 1 . . . . . 722 GLU H . 28050 1 548 . 1 . 1 112 112 GLU C C 13 174.34 0.00 . 1 . . . . . 722 GLU C . 28050 1 549 . 1 . 1 112 112 GLU CA C 13 53.85 0.00 . 1 . . . . . 722 GLU CA . 28050 1 550 . 1 . 1 112 112 GLU CB C 13 32.31 0.00 . 1 . . . . . 722 GLU CB . 28050 1 551 . 1 . 1 112 112 GLU CG C 13 35.94 0.00 . 1 . . . . . 722 GLU CG . 28050 1 552 . 1 . 1 112 112 GLU N N 15 125.89 0.00 . 1 . . . . . 722 GLU N . 28050 1 553 . 1 . 1 113 113 ILE H H 1 8.14 0.00 . 1 . . . . . 723 ILE H . 28050 1 554 . 1 . 1 113 113 ILE C C 13 173.23 0.00 . 1 . . . . . 723 ILE C . 28050 1 555 . 1 . 1 113 113 ILE CA C 13 60.39 0.00 . 1 . . . . . 723 ILE CA . 28050 1 556 . 1 . 1 113 113 ILE CB C 13 39.508 0.00 . 1 . . . . . 723 ILE CB . 28050 1 557 . 1 . 1 113 113 ILE CG2 C 13 16.114 0.00 . 1 . . . . . 723 ILE CG2 . 28050 1 558 . 1 . 1 113 113 ILE CD1 C 13 12.73 0.00 . 1 . . . . . 723 ILE CD1 . 28050 1 559 . 1 . 1 113 113 ILE N N 15 126.65 0.00 . 1 . . . . . 723 ILE N . 28050 1 560 . 1 . 1 114 114 THR H H 1 8.96 0.00 . 1 . . . . . 724 THR H . 28050 1 561 . 1 . 1 114 114 THR C C 13 172.13 0.00 . 1 . . . . . 724 THR C . 28050 1 562 . 1 . 1 114 114 THR CA C 13 61.02 0.00 . 1 . . . . . 724 THR CA . 28050 1 563 . 1 . 1 114 114 THR CB C 13 70.44 0.00 . 1 . . . . . 724 THR CB . 28050 1 564 . 1 . 1 114 114 THR CG2 C 13 21.43 0.00 . 1 . . . . . 724 THR CG . 28050 1 565 . 1 . 1 114 114 THR N N 15 123.29 0.00 . 1 . . . . . 724 THR N . 28050 1 566 . 1 . 1 115 115 LEU H H 1 9.20 0.00 . 1 . . . . . 725 LEU H . 28050 1 567 . 1 . 1 115 115 LEU C C 13 174.68 0.00 . 1 . . . . . 725 LEU C . 28050 1 568 . 1 . 1 115 115 LEU CA C 13 54.18 0.00 . 1 . . . . . 725 LEU CA . 28050 1 569 . 1 . 1 115 115 LEU CB C 13 42.44 0.00 . 1 . . . . . 725 LEU CB . 28050 1 570 . 1 . 1 115 115 LEU CG C 13 28.60 0.00 . 1 . . . . . 725 LEU CG . 28050 1 571 . 1 . 1 115 115 LEU CD1 C 13 26.16 0.00 . 1 . . . . . 725 LEU CD . 28050 1 572 . 1 . 1 115 115 LEU CD2 C 13 26.16 0.00 . 1 . . . . . 725 LEU CD . 28050 1 573 . 1 . 1 115 115 LEU N N 15 127.18 0.00 . 1 . . . . . 725 LEU N . 28050 1 574 . 1 . 1 116 116 ILE H H 1 9.00 0.00 . 1 . . . . . 726 ILE H . 28050 1 575 . 1 . 1 116 116 ILE C C 13 175.85 0.00 . 1 . . . . . 726 ILE C . 28050 1 576 . 1 . 1 116 116 ILE CA C 13 60.08 0.00 . 1 . . . . . 726 ILE CA . 28050 1 577 . 1 . 1 116 116 ILE CB C 13 39.37 0.00 . 1 . . . . . 726 ILE CB . 28050 1 578 . 1 . 1 116 116 ILE CG1 C 13 22.33 0.00 . 1 . . . . . 726 ILE CG1 . 28050 1 579 . 1 . 1 116 116 ILE CD1 C 13 13.66 0.00 . 1 . . . . . 726 ILE CD1 . 28050 1 580 . 1 . 1 116 116 ILE N N 15 122.26 0.00 . 1 . . . . . 726 ILE N . 28050 1 581 . 1 . 1 117 117 GLY H H 1 8.88 0.00 . 1 . . . . . 727 GLY H . 28050 1 582 . 1 . 1 117 117 GLY C C 13 173.92 0.00 . 1 . . . . . 727 GLY C . 28050 1 583 . 1 . 1 117 117 GLY CA C 13 44.04 0.00 . 1 . . . . . 727 GLY CA . 28050 1 584 . 1 . 1 117 117 GLY N N 15 117.41 0.00 . 1 . . . . . 727 GLY N . 28050 1 585 . 1 . 1 118 118 SER H H 1 8.25 0.00 . 1 . . . . . 728 SER H . 28050 1 586 . 1 . 1 118 118 SER C C 13 174.25 0.00 . 1 . . . . . 728 SER C . 28050 1 587 . 1 . 1 118 118 SER CA C 13 57.13 0.00 . 1 . . . . . 728 SER CA . 28050 1 588 . 1 . 1 118 118 SER CB C 13 64.87 0.00 . 1 . . . . . 728 SER CB . 28050 1 589 . 1 . 1 118 118 SER N N 15 117.85 0.00 . 1 . . . . . 728 SER N . 28050 1 590 . 1 . 1 119 119 GLY H H 1 8.47 0.00 . 1 . . . . . 729 GLY H . 28050 1 591 . 1 . 1 119 119 GLY C C 13 173.48 0.00 . 1 . . . . . 729 GLY C . 28050 1 592 . 1 . 1 119 119 GLY CA C 13 46.09 0.00 . 1 . . . . . 729 GLY CA . 28050 1 593 . 1 . 1 119 119 GLY N N 15 111.28 0.00 . 1 . . . . . 729 GLY N . 28050 1 594 . 1 . 1 120 120 THR H H 1 7.80 0.00 . 1 . . . . . 730 THR H . 28050 1 595 . 1 . 1 120 120 THR C C 13 172.23 0.00 . 1 . . . . . 730 THR C . 28050 1 596 . 1 . 1 120 120 THR CA C 13 61.41 0.00 . 1 . . . . . 730 THR CA . 28050 1 597 . 1 . 1 120 120 THR CB C 13 68.94 0.00 . 1 . . . . . 730 THR CB . 28050 1 598 . 1 . 1 120 120 THR CG2 C 13 21.84 0.00 . 1 . . . . . 730 THR CG . 28050 1 599 . 1 . 1 120 120 THR N N 15 119.17 0.00 . 1 . . . . . 730 THR N . 28050 1 600 . 1 . 1 121 121 THR H H 1 8.05 0.00 . 1 . . . . . 731 THR H . 28050 1 601 . 1 . 1 121 121 THR C C 13 174.90 0.00 . 1 . . . . . 731 THR C . 28050 1 602 . 1 . 1 121 121 THR CA C 13 57.06 0.00 . 1 . . . . . 731 THR CA . 28050 1 603 . 1 . 1 121 121 THR CB C 13 65.06 0.00 . 1 . . . . . 731 THR CB . 28050 1 604 . 1 . 1 121 121 THR N N 15 112.96 0.00 . 1 . . . . . 731 THR N . 28050 1 605 . 1 . 1 123 123 LEU H H 1 8.46 0.00 . 1 . . . . . 733 LEU H . 28050 1 606 . 1 . 1 123 123 LEU CA C 13 51.64 0.00 . 1 . . . . . 733 LEU CA . 28050 1 607 . 1 . 1 123 123 LEU CB C 13 47.12 0.00 . 1 . . . . . 733 LEU CB . 28050 1 608 . 1 . 1 123 123 LEU CG C 13 27.24 0.00 . 1 . . . . . 733 LEU CG . 28050 1 609 . 1 . 1 123 123 LEU CD1 C 13 24.53 0.00 . 1 . . . . . 733 LEU CD . 28050 1 610 . 1 . 1 123 123 LEU CD2 C 13 24.53 0.00 . 1 . . . . . 733 LEU CD . 28050 1 611 . 1 . 1 123 123 LEU N N 15 119.76 0.00 . 1 . . . . . 733 LEU N . 28050 1 612 . 1 . 1 124 124 ASP H H 1 9.14 0.00 . 1 . . . . . 734 ASP H . 28050 1 613 . 1 . 1 124 124 ASP C C 13 174.14 0.00 . 1 . . . . . 734 ASP C . 28050 1 614 . 1 . 1 124 124 ASP CA C 13 51.45 0.00 . 1 . . . . . 734 ASP CA . 28050 1 615 . 1 . 1 124 124 ASP CB C 13 43.78 0.00 . 1 . . . . . 734 ASP CB . 28050 1 616 . 1 . 1 124 124 ASP N N 15 118.30 0.00 . 1 . . . . . 734 ASP N . 28050 1 617 . 1 . 1 125 125 ASN H H 1 8.65 0.00 . 1 . . . . . 735 ASN H . 28050 1 618 . 1 . 1 125 125 ASN C C 13 173.75 0.00 . 1 . . . . . 735 ASN C . 28050 1 619 . 1 . 1 125 125 ASN CA C 13 53.49 0.00 . 1 . . . . . 735 ASN CA . 28050 1 620 . 1 . 1 125 125 ASN CB C 13 35.75 0.00 . 1 . . . . . 735 ASN CB . 28050 1 621 . 1 . 1 125 125 ASN N N 15 120.25 0.00 . 1 . . . . . 735 ASN N . 28050 1 622 . 1 . 1 126 126 LEU H H 1 6.82 0.00 . 1 . . . . . 736 LEU H . 28050 1 623 . 1 . 1 126 126 LEU C C 13 178.61 0.00 . 1 . . . . . 736 LEU C . 28050 1 624 . 1 . 1 126 126 LEU CA C 13 53.68 0.00 . 1 . . . . . 736 LEU CA . 28050 1 625 . 1 . 1 126 126 LEU CB C 13 42.22 0.00 . 1 . . . . . 736 LEU CB . 28050 1 626 . 1 . 1 126 126 LEU CG C 13 26.86 0.00 . 1 . . . . . 736 LEU CG . 28050 1 627 . 1 . 1 126 126 LEU CD1 C 13 24.38 0.00 . 1 . . . . . 736 LEU CD . 28050 1 628 . 1 . 1 126 126 LEU CD2 C 13 24.38 0.00 . 1 . . . . . 736 LEU CD . 28050 1 629 . 1 . 1 126 126 LEU N N 15 117.01 0.00 . 1 . . . . . 736 LEU N . 28050 1 630 . 1 . 1 127 127 SER H H 1 10.20 0.00 . 1 . . . . . 737 SER H . 28050 1 631 . 1 . 1 127 127 SER C C 13 172.67 0.00 . 1 . . . . . 737 SER C . 28050 1 632 . 1 . 1 127 127 SER CA C 13 57.10 0.00 . 1 . . . . . 737 SER CA . 28050 1 633 . 1 . 1 127 127 SER CB C 13 67.45 0.00 . 1 . . . . . 737 SER CB . 28050 1 634 . 1 . 1 127 127 SER N N 15 125.12 0.00 . 1 . . . . . 737 SER N . 28050 1 635 . 1 . 1 128 128 ILE H H 1 9.12 0.00 . 1 . . . . . 738 ILE H . 28050 1 636 . 1 . 1 128 128 ILE C C 13 175.35 0.00 . 1 . . . . . 738 ILE C . 28050 1 637 . 1 . 1 128 128 ILE CA C 13 60.17 0.00 . 1 . . . . . 738 ILE CA . 28050 1 638 . 1 . 1 128 128 ILE CB C 13 40.72 0.00 . 1 . . . . . 738 ILE CB . 28050 1 639 . 1 . 1 128 128 ILE CG1 C 13 22.51 0.00 . 1 . . . . . 738 ILE CG1 . 28050 1 640 . 1 . 1 128 128 ILE CD1 C 13 13.50 0.00 . 1 . . . . . 738 ILE CD1 . 28050 1 641 . 1 . 1 128 128 ILE N N 15 121.45 0.00 . 1 . . . . . 738 ILE N . 28050 1 642 . 1 . 1 129 129 THR H H 1 9.07 0.00 . 1 . . . . . 739 THR H . 28050 1 643 . 1 . 1 129 129 THR C C 13 172.00 0.00 . 1 . . . . . 739 THR C . 28050 1 644 . 1 . 1 129 129 THR CA C 13 61.58 0.00 . 1 . . . . . 739 THR CA . 28050 1 645 . 1 . 1 129 129 THR CB C 13 70.84 0.00 . 1 . . . . . 739 THR CB . 28050 1 646 . 1 . 1 129 129 THR N N 15 125.32 0.00 . 1 . . . . . 739 THR N . 28050 1 647 . 1 . 1 130 130 GLU H H 1 8.87 0.00 . 1 . . . . . 740 GLU H . 28050 1 648 . 1 . 1 130 130 GLU C C 13 174.81 0.00 . 1 . . . . . 740 GLU C . 28050 1 649 . 1 . 1 130 130 GLU CA C 13 56.21 0.00 . 1 . . . . . 740 GLU CA . 28050 1 650 . 1 . 1 130 130 GLU CB C 13 30.18 0.00 . 1 . . . . . 740 GLU CB . 28050 1 651 . 1 . 1 130 130 GLU CG C 13 35.287 0.00 . 1 . . . . . 740 GLU CG . 28050 1 652 . 1 . 1 130 130 GLU N N 15 129.77 0.00 . 1 . . . . . 740 GLU N . 28050 1 653 . 1 . 1 131 131 LEU H H 1 8.21 0.00 . 1 . . . . . 741 LEU H . 28050 1 654 . 1 . 1 131 131 LEU C C 13 175.86 0.00 . 1 . . . . . 741 LEU C . 28050 1 655 . 1 . 1 131 131 LEU CA C 13 53.85 0.00 . 1 . . . . . 741 LEU CA . 28050 1 656 . 1 . 1 131 131 LEU CB C 13 41.74 0.00 . 1 . . . . . 741 LEU CB . 28050 1 657 . 1 . 1 131 131 LEU CG C 13 26.56 0.00 . 1 . . . . . 741 LEU CG . 28050 1 658 . 1 . 1 131 131 LEU CD1 C 13 23.93 0.00 . 1 . . . . . 741 LEU CD . 28050 1 659 . 1 . 1 131 131 LEU CD2 C 13 23.93 0.00 . 1 . . . . . 741 LEU CD . 28050 1 660 . 1 . 1 131 131 LEU N N 15 127.45 0.00 . 1 . . . . . 741 LEU N . 28050 1 661 . 1 . 1 132 132 ASN H H 1 8.53 0.00 . 1 . . . . . 742 ASN H . 28050 1 662 . 1 . 1 132 132 ASN C C 13 174.50 0.00 . 1 . . . . . 742 ASN C . 28050 1 663 . 1 . 1 132 132 ASN CA C 13 52.52 0.00 . 1 . . . . . 742 ASN CA . 28050 1 664 . 1 . 1 132 132 ASN CB C 13 38.80 0.00 . 1 . . . . . 742 ASN CB . 28050 1 665 . 1 . 1 132 132 ASN N N 15 122.13 0.00 . 1 . . . . . 742 ASN N . 28050 1 666 . 1 . 1 134 134 THR H H 1 8.21 0.00 . 1 . . . . . 744 THR H . 28050 1 667 . 1 . 1 134 134 THR C C 13 172.29 0.00 . 1 . . . . . 744 THR C . 28050 1 668 . 1 . 1 134 134 THR CA C 13 59.28 0.00 . 1 . . . . . 744 THR CA . 28050 1 669 . 1 . 1 134 134 THR CB C 13 69.27 0.00 . 1 . . . . . 744 THR CB . 28050 1 670 . 1 . 1 134 134 THR N N 15 119.19 0.00 . 1 . . . . . 744 THR N . 28050 1 671 . 1 . 1 136 136 GLU H H 1 7.97 0.00 . 1 . . . . . 746 GLU H . 28050 1 672 . 1 . 1 136 136 GLU C C 13 180.72 0.00 . 1 . . . . . 746 GLU C . 28050 1 673 . 1 . 1 136 136 GLU CA C 13 57.59 0.00 . 1 . . . . . 746 GLU CA . 28050 1 674 . 1 . 1 136 136 GLU CB C 13 30.79 0.00 . 1 . . . . . 746 GLU CB . 28050 1 675 . 1 . 1 136 136 GLU N N 15 127.41 0.00 . 1 . . . . . 746 GLU N . 28050 1 stop_ save_