data_27831 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27831 _Entry.Title ; Backbone chemical shiftsof human Mtr4 KOW ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-07 _Entry.Accession_date 2019-03-07 _Entry.Last_release_date 2019-03-07 _Entry.Original_release_date 2019-03-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 'NH, Ca and Cb chemical shifts of the human Mtr4 KOW domain (645-787)' _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 Andreas Schlundt . . . . 27831 2 Michael Sattler . . . . 27831 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Technical University Munich, Chair for Biomolecular NMR Spectroscopy' . 27831 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27831 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 277 27831 '15N chemical shifts' 124 27831 '1H chemical shifts' 124 27831 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 . . 2020-01-16 2019-03-07 update BMRB 'update entry citation' 27831 1 . . 2019-06-17 2019-03-07 original author 'original release' 27831 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27831 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31358741 _Citation.Full_citation . _Citation.Title ; The MTR4 helicase recruits nuclear adaptors of the human RNA exosome using distinct arch-interacting motifs ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 3393 _Citation.Page_last 3393 _Citation.Year 2019 _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 Mahesh Lingaraju M. . . . 27831 1 2 Dennis Johnsen D. . . . 27831 1 3 Andreas Schlundt A. . . . 27831 1 4 Lukas Langer L. M. . . 27831 1 5 Jerome Basquin J. . . . 27831 1 6 Michael Sattler M. . . . 27831 1 7 Torben 'Heick Jensen' T. . . . 27831 1 8 Sebastian Falk S. . . . 27831 1 9 Elena Conti E. . . . 27831 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27831 _Assembly.ID 1 _Assembly.Name Mtr4-KOW _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 'Mtr4 KOW domain' 1 $hMTR4-KOW A . yes native no no . . . 27831 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hMTR4-KOW _Entity.Sf_category entity _Entity.Sf_framecode hMTR4-KOW _Entity.Entry_ID 27831 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hMTR4-KOW _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 ; GPDSMHKPKYCLPFLQPGRL VKVKNEGDDFGWGVVVNFSK KSNVKPNSGELDPLYVVEVL LRCSKESLKNSATEAAKPAK PDEKGEMQVVPVLVHLLSAI SSVRLYIPKDLRPVDNRQSV LKSIQEVQKRFPDGIPLLDP IDDMGIQD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'natural sequence is first His645 to Asp787' _Entity.Polymer_author_seq_details 'GPDSM is cloning artefact' _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 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 1 640 GLY . 27831 1 2 641 PRO . 27831 1 3 642 ASP . 27831 1 4 643 SER . 27831 1 5 644 MET . 27831 1 6 645 HIS . 27831 1 7 646 LYS . 27831 1 8 647 PRO . 27831 1 9 648 LYS . 27831 1 10 649 TYR . 27831 1 11 650 CYS . 27831 1 12 651 LEU . 27831 1 13 652 PRO . 27831 1 14 653 PHE . 27831 1 15 654 LEU . 27831 1 16 655 GLN . 27831 1 17 656 PRO . 27831 1 18 657 GLY . 27831 1 19 658 ARG . 27831 1 20 659 LEU . 27831 1 21 660 VAL . 27831 1 22 661 LYS . 27831 1 23 662 VAL . 27831 1 24 663 LYS . 27831 1 25 664 ASN . 27831 1 26 665 GLU . 27831 1 27 666 GLY . 27831 1 28 667 ASP . 27831 1 29 668 ASP . 27831 1 30 669 PHE . 27831 1 31 670 GLY . 27831 1 32 671 TRP . 27831 1 33 672 GLY . 27831 1 34 673 VAL . 27831 1 35 674 VAL . 27831 1 36 675 VAL . 27831 1 37 676 ASN . 27831 1 38 677 PHE . 27831 1 39 678 SER . 27831 1 40 679 LYS . 27831 1 41 680 LYS . 27831 1 42 681 SER . 27831 1 43 682 ASN . 27831 1 44 683 VAL . 27831 1 45 684 LYS . 27831 1 46 685 PRO . 27831 1 47 686 ASN . 27831 1 48 687 SER . 27831 1 49 688 GLY . 27831 1 50 689 GLU . 27831 1 51 690 LEU . 27831 1 52 691 ASP . 27831 1 53 692 PRO . 27831 1 54 693 LEU . 27831 1 55 694 TYR . 27831 1 56 695 VAL . 27831 1 57 696 VAL . 27831 1 58 697 GLU . 27831 1 59 698 VAL . 27831 1 60 699 LEU . 27831 1 61 700 LEU . 27831 1 62 701 ARG . 27831 1 63 702 CYS . 27831 1 64 703 SER . 27831 1 65 704 LYS . 27831 1 66 705 GLU . 27831 1 67 706 SER . 27831 1 68 707 LEU . 27831 1 69 708 LYS . 27831 1 70 709 ASN . 27831 1 71 710 SER . 27831 1 72 711 ALA . 27831 1 73 712 THR . 27831 1 74 713 GLU . 27831 1 75 714 ALA . 27831 1 76 715 ALA . 27831 1 77 716 LYS . 27831 1 78 717 PRO . 27831 1 79 718 ALA . 27831 1 80 719 LYS . 27831 1 81 720 PRO . 27831 1 82 721 ASP . 27831 1 83 722 GLU . 27831 1 84 723 LYS . 27831 1 85 724 GLY . 27831 1 86 725 GLU . 27831 1 87 726 MET . 27831 1 88 727 GLN . 27831 1 89 728 VAL . 27831 1 90 729 VAL . 27831 1 91 730 PRO . 27831 1 92 731 VAL . 27831 1 93 732 LEU . 27831 1 94 733 VAL . 27831 1 95 734 HIS . 27831 1 96 735 LEU . 27831 1 97 736 LEU . 27831 1 98 737 SER . 27831 1 99 738 ALA . 27831 1 100 739 ILE . 27831 1 101 740 SER . 27831 1 102 741 SER . 27831 1 103 742 VAL . 27831 1 104 743 ARG . 27831 1 105 744 LEU . 27831 1 106 745 TYR . 27831 1 107 746 ILE . 27831 1 108 747 PRO . 27831 1 109 748 LYS . 27831 1 110 749 ASP . 27831 1 111 750 LEU . 27831 1 112 751 ARG . 27831 1 113 752 PRO . 27831 1 114 753 VAL . 27831 1 115 754 ASP . 27831 1 116 755 ASN . 27831 1 117 756 ARG . 27831 1 118 757 GLN . 27831 1 119 758 SER . 27831 1 120 759 VAL . 27831 1 121 760 LEU . 27831 1 122 761 LYS . 27831 1 123 762 SER . 27831 1 124 763 ILE . 27831 1 125 764 GLN . 27831 1 126 765 GLU . 27831 1 127 766 VAL . 27831 1 128 767 GLN . 27831 1 129 768 LYS . 27831 1 130 769 ARG . 27831 1 131 770 PHE . 27831 1 132 771 PRO . 27831 1 133 772 ASP . 27831 1 134 773 GLY . 27831 1 135 774 ILE . 27831 1 136 775 PRO . 27831 1 137 776 LEU . 27831 1 138 777 LEU . 27831 1 139 778 ASP . 27831 1 140 779 PRO . 27831 1 141 780 ILE . 27831 1 142 781 ASP . 27831 1 143 782 ASP . 27831 1 144 783 MET . 27831 1 145 784 GLY . 27831 1 146 785 ILE . 27831 1 147 786 GLN . 27831 1 148 787 ASP . 27831 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27831 1 . PRO 2 2 27831 1 . ASP 3 3 27831 1 . SER 4 4 27831 1 . MET 5 5 27831 1 . HIS 6 6 27831 1 . LYS 7 7 27831 1 . PRO 8 8 27831 1 . LYS 9 9 27831 1 . TYR 10 10 27831 1 . CYS 11 11 27831 1 . LEU 12 12 27831 1 . PRO 13 13 27831 1 . PHE 14 14 27831 1 . LEU 15 15 27831 1 . GLN 16 16 27831 1 . PRO 17 17 27831 1 . GLY 18 18 27831 1 . ARG 19 19 27831 1 . LEU 20 20 27831 1 . VAL 21 21 27831 1 . LYS 22 22 27831 1 . VAL 23 23 27831 1 . LYS 24 24 27831 1 . ASN 25 25 27831 1 . GLU 26 26 27831 1 . GLY 27 27 27831 1 . ASP 28 28 27831 1 . ASP 29 29 27831 1 . PHE 30 30 27831 1 . GLY 31 31 27831 1 . TRP 32 32 27831 1 . GLY 33 33 27831 1 . VAL 34 34 27831 1 . VAL 35 35 27831 1 . VAL 36 36 27831 1 . ASN 37 37 27831 1 . PHE 38 38 27831 1 . SER 39 39 27831 1 . LYS 40 40 27831 1 . LYS 41 41 27831 1 . SER 42 42 27831 1 . ASN 43 43 27831 1 . VAL 44 44 27831 1 . LYS 45 45 27831 1 . PRO 46 46 27831 1 . ASN 47 47 27831 1 . SER 48 48 27831 1 . GLY 49 49 27831 1 . GLU 50 50 27831 1 . LEU 51 51 27831 1 . ASP 52 52 27831 1 . PRO 53 53 27831 1 . LEU 54 54 27831 1 . TYR 55 55 27831 1 . VAL 56 56 27831 1 . VAL 57 57 27831 1 . GLU 58 58 27831 1 . VAL 59 59 27831 1 . LEU 60 60 27831 1 . LEU 61 61 27831 1 . ARG 62 62 27831 1 . CYS 63 63 27831 1 . SER 64 64 27831 1 . LYS 65 65 27831 1 . GLU 66 66 27831 1 . SER 67 67 27831 1 . LEU 68 68 27831 1 . LYS 69 69 27831 1 . ASN 70 70 27831 1 . SER 71 71 27831 1 . ALA 72 72 27831 1 . THR 73 73 27831 1 . GLU 74 74 27831 1 . ALA 75 75 27831 1 . ALA 76 76 27831 1 . LYS 77 77 27831 1 . PRO 78 78 27831 1 . ALA 79 79 27831 1 . LYS 80 80 27831 1 . PRO 81 81 27831 1 . ASP 82 82 27831 1 . GLU 83 83 27831 1 . LYS 84 84 27831 1 . GLY 85 85 27831 1 . GLU 86 86 27831 1 . MET 87 87 27831 1 . GLN 88 88 27831 1 . VAL 89 89 27831 1 . VAL 90 90 27831 1 . PRO 91 91 27831 1 . VAL 92 92 27831 1 . LEU 93 93 27831 1 . VAL 94 94 27831 1 . HIS 95 95 27831 1 . LEU 96 96 27831 1 . LEU 97 97 27831 1 . SER 98 98 27831 1 . ALA 99 99 27831 1 . ILE 100 100 27831 1 . SER 101 101 27831 1 . SER 102 102 27831 1 . VAL 103 103 27831 1 . ARG 104 104 27831 1 . LEU 105 105 27831 1 . TYR 106 106 27831 1 . ILE 107 107 27831 1 . PRO 108 108 27831 1 . LYS 109 109 27831 1 . ASP 110 110 27831 1 . LEU 111 111 27831 1 . ARG 112 112 27831 1 . PRO 113 113 27831 1 . VAL 114 114 27831 1 . ASP 115 115 27831 1 . ASN 116 116 27831 1 . ARG 117 117 27831 1 . GLN 118 118 27831 1 . SER 119 119 27831 1 . VAL 120 120 27831 1 . LEU 121 121 27831 1 . LYS 122 122 27831 1 . SER 123 123 27831 1 . ILE 124 124 27831 1 . GLN 125 125 27831 1 . GLU 126 126 27831 1 . VAL 127 127 27831 1 . GLN 128 128 27831 1 . LYS 129 129 27831 1 . ARG 130 130 27831 1 . PHE 131 131 27831 1 . PRO 132 132 27831 1 . ASP 133 133 27831 1 . GLY 134 134 27831 1 . ILE 135 135 27831 1 . PRO 136 136 27831 1 . LEU 137 137 27831 1 . LEU 138 138 27831 1 . ASP 139 139 27831 1 . PRO 140 140 27831 1 . ILE 141 141 27831 1 . ASP 142 142 27831 1 . ASP 143 143 27831 1 . MET 144 144 27831 1 . GLY 145 145 27831 1 . ILE 146 146 27831 1 . GLN 147 147 27831 1 . ASP 148 148 27831 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 27831 _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 $hMTR4-KOW . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27831 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 27831 _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 $hMTR4-KOW . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pETM33 . . . 27831 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27831 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 hMTR4-KOW '[U-99% 13C; U-99% 15N]' . . 1 $hMTR4-KOW . . 0.6 0.5 0.7 mM . . . . 27831 1 2 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 27831 1 3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 27831 1 4 Phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 27831 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27831 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 27831 _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' 0.15 . M 27831 1 pH 7.5 . pH 27831 1 pressure 1 . atm 27831 1 temperature 298 . K 27831 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27831 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27831 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27831 1 . processing 27831 1 stop_ save_ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 27831 _Software.ID 2 _Software.Type . _Software.Name CCPNMR_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27831 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27831 2 . 'chemical shift calculation' 27831 2 . 'data analysis' 27831 2 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 27831 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27831 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27831 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 27831 _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 . 600 . . . 27831 1 2 spectrometer_2 Bruker Avance . 900 . . . 27831 1 3 spectrometer_3 Bruker Avance . 950 . . . 27831 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 27831 _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 . . . . . . . . . . . . . . . . . . . . . 27831 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27831 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27831 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27831 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27831 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27831 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27831 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27831 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 27831 _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 TMS 'methyl carbon' . . . . ppm 0 external indirect 0.251449530 . . . . . 27831 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 27831 1 N 15 urea nitrogen . . . . ppm 0 external indirect 0.101329118 . . . . . 27831 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 27831 _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' . . . 27831 1 2 '3D HNCA' . . . 27831 1 3 '3D HNCACB' . . . 27831 1 4 '3D HN(CO)CA' . . . 27831 1 5 '3D CBCA(CO)NH' . . . 27831 1 6 '3D HNCO' . . . 27831 1 7 '3D HCACO' . . . 27831 1 8 '3D 1H-15N NOESY' . . . 27831 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO CA C 13 63.492 0.000 . 1 . . . . . 641 Pro CA . 27831 1 2 . 1 1 2 2 PRO CB C 13 32.076 0.000 . 1 . . . . . 641 Pro CB . 27831 1 3 . 1 1 3 3 ASP H H 1 8.462 0.029 . 1 . . . . . 642 Asp H . 27831 1 4 . 1 1 3 3 ASP CA C 13 54.427 0.000 . 1 . . . . . 642 Asp CA . 27831 1 5 . 1 1 3 3 ASP CB C 13 40.983 0.000 . 1 . . . . . 642 Asp CB . 27831 1 6 . 1 1 3 3 ASP N N 15 119.546 0.259 . 1 . . . . . 642 Asp N . 27831 1 7 . 1 1 4 4 SER H H 1 8.077 0.016 . 1 . . . . . 643 Ser H . 27831 1 8 . 1 1 4 4 SER CA C 13 58.982 0.000 . 1 . . . . . 643 Ser CA . 27831 1 9 . 1 1 4 4 SER CB C 13 63.609 0.000 . 1 . . . . . 643 Ser CB . 27831 1 10 . 1 1 4 4 SER N N 15 115.699 0.217 . 1 . . . . . 643 Ser N . 27831 1 11 . 1 1 5 5 MET H H 1 8.143 0.023 . 1 . . . . . 644 Met H . 27831 1 12 . 1 1 5 5 MET CA C 13 55.787 0.000 . 1 . . . . . 644 Met CA . 27831 1 13 . 1 1 5 5 MET CB C 13 32.309 0.000 . 1 . . . . . 644 Met CB . 27831 1 14 . 1 1 5 5 MET N N 15 121.024 0.109 . 1 . . . . . 644 Met N . 27831 1 15 . 1 1 6 6 HIS H H 1 7.945 0.034 . 1 . . . . . 645 His H . 27831 1 16 . 1 1 6 6 HIS CA C 13 56.133 0.000 . 1 . . . . . 645 His CA . 27831 1 17 . 1 1 6 6 HIS CB C 13 30.880 0.000 . 1 . . . . . 645 His CB . 27831 1 18 . 1 1 6 6 HIS N N 15 118.988 0.156 . 1 . . . . . 645 His N . 27831 1 19 . 1 1 7 7 LYS H H 1 8.003 0.031 . 1 . . . . . 646 Lys H . 27831 1 20 . 1 1 7 7 LYS CA C 13 54.661 0.000 . 1 . . . . . 646 Lys CA . 27831 1 21 . 1 1 7 7 LYS CB C 13 32.337 0.000 . 1 . . . . . 646 Lys CB . 27831 1 22 . 1 1 7 7 LYS N N 15 122.377 0.199 . 1 . . . . . 646 Lys N . 27831 1 23 . 1 1 8 8 PRO CA C 13 62.073 0.000 . 1 . . . . . 647 Pro CA . 27831 1 24 . 1 1 8 8 PRO CB C 13 33.607 0.000 . 1 . . . . . 647 Pro CB . 27831 1 25 . 1 1 9 9 LYS H H 1 8.118 0.030 . 1 . . . . . 648 Lys H . 27831 1 26 . 1 1 9 9 LYS CA C 13 54.077 0.000 . 1 . . . . . 648 Lys CA . 27831 1 27 . 1 1 9 9 LYS CB C 13 33.123 0.000 . 1 . . . . . 648 Lys CB . 27831 1 28 . 1 1 9 9 LYS N N 15 124.339 0.189 . 1 . . . . . 648 Lys N . 27831 1 29 . 1 1 10 10 TYR H H 1 8.058 0.031 . 1 . . . . . 649 Tyr H . 27831 1 30 . 1 1 10 10 TYR CA C 13 52.853 0.000 . 1 . . . . . 649 Tyr CA . 27831 1 31 . 1 1 10 10 TYR CB C 13 40.750 0.000 . 1 . . . . . 649 Tyr CB . 27831 1 32 . 1 1 10 10 TYR N N 15 121.991 0.339 . 1 . . . . . 649 Tyr N . 27831 1 33 . 1 1 11 11 CYS H H 1 8.429 0.027 . 1 . . . . . 650 Cys H . 27831 1 34 . 1 1 11 11 CYS CA C 13 60.564 0.000 . 1 . . . . . 650 Cys CA . 27831 1 35 . 1 1 11 11 CYS CB C 13 27.323 0.000 . 1 . . . . . 650 Cys CB . 27831 1 36 . 1 1 11 11 CYS N N 15 120.974 0.187 . 1 . . . . . 650 Cys N . 27831 1 37 . 1 1 13 13 PRO CA C 13 66.217 0.000 . 1 . . . . . 652 Pro CA . 27831 1 38 . 1 1 13 13 PRO CB C 13 31.885 0.000 . 1 . . . . . 652 Pro CB . 27831 1 39 . 1 1 14 14 PHE H H 1 8.805 0.025 . 1 . . . . . 653 Phe H . 27831 1 40 . 1 1 14 14 PHE CA C 13 57.204 0.000 . 1 . . . . . 653 Phe CA . 27831 1 41 . 1 1 14 14 PHE CB C 13 39.711 0.000 . 1 . . . . . 653 Phe CB . 27831 1 42 . 1 1 14 14 PHE N N 15 118.993 0.224 . 1 . . . . . 653 Phe N . 27831 1 43 . 1 1 15 15 LEU H H 1 7.146 0.026 . 1 . . . . . 654 Leu H . 27831 1 44 . 1 1 15 15 LEU CA C 13 55.161 0.000 . 1 . . . . . 654 Leu CA . 27831 1 45 . 1 1 15 15 LEU CB C 13 36.651 0.000 . 1 . . . . . 654 Leu CB . 27831 1 46 . 1 1 15 15 LEU N N 15 118.895 0.161 . 1 . . . . . 654 Leu N . 27831 1 47 . 1 1 16 16 GLN H H 1 7.223 0.022 . 1 . . . . . 655 Gln H . 27831 1 48 . 1 1 16 16 GLN CA C 13 60.869 0.000 . 1 . . . . . 655 Gln CA . 27831 1 49 . 1 1 16 16 GLN CB C 13 30.692 0.000 . 1 . . . . . 655 Gln CB . 27831 1 50 . 1 1 16 16 GLN N N 15 119.755 0.190 . 1 . . . . . 655 Gln N . 27831 1 51 . 1 1 17 17 PRO CA C 13 63.625 0.000 . 1 . . . . . 656 Pro CA . 27831 1 52 . 1 1 17 17 PRO CB C 13 31.627 0.000 . 1 . . . . . 656 Pro CB . 27831 1 53 . 1 1 18 18 GLY H H 1 8.982 0.566 . 1 . . . . . 657 Gly H . 27831 1 54 . 1 1 18 18 GLY CA C 13 45.298 0.000 . 1 . . . . . 657 Gly CA . 27831 1 55 . 1 1 18 18 GLY N N 15 108.726 2.095 . 1 . . . . . 657 Gly N . 27831 1 56 . 1 1 19 19 ARG H H 1 8.340 0.023 . 1 . . . . . 658 Arg H . 27831 1 57 . 1 1 19 19 ARG CA C 13 56.193 0.000 . 1 . . . . . 658 Arg CA . 27831 1 58 . 1 1 19 19 ARG CB C 13 29.279 0.000 . 1 . . . . . 658 Arg CB . 27831 1 59 . 1 1 19 19 ARG N N 15 122.264 0.228 . 1 . . . . . 658 Arg N . 27831 1 60 . 1 1 20 20 LEU H H 1 7.825 0.026 . 1 . . . . . 659 Leu H . 27831 1 61 . 1 1 20 20 LEU CA C 13 56.298 0.000 . 1 . . . . . 659 Leu CA . 27831 1 62 . 1 1 20 20 LEU CB C 13 42.653 0.000 . 1 . . . . . 659 Leu CB . 27831 1 63 . 1 1 20 20 LEU N N 15 130.344 0.192 . 1 . . . . . 659 Leu N . 27831 1 64 . 1 1 21 21 VAL H H 1 8.851 0.029 . 1 . . . . . 660 Val H . 27831 1 65 . 1 1 21 21 VAL CA C 13 59.249 0.000 . 1 . . . . . 660 Val CA . 27831 1 66 . 1 1 21 21 VAL CB C 13 36.293 0.000 . 1 . . . . . 660 Val CB . 27831 1 67 . 1 1 21 21 VAL N N 15 116.524 0.177 . 1 . . . . . 660 Val N . 27831 1 68 . 1 1 22 22 LYS H H 1 8.064 0.027 . 1 . . . . . 661 Lys H . 27831 1 69 . 1 1 22 22 LYS CA C 13 54.595 0.000 . 1 . . . . . 661 Lys CA . 27831 1 70 . 1 1 22 22 LYS CB C 13 34.831 0.000 . 1 . . . . . 661 Lys CB . 27831 1 71 . 1 1 22 22 LYS N N 15 122.300 0.251 . 1 . . . . . 661 Lys N . 27831 1 72 . 1 1 23 23 VAL H H 1 7.606 0.033 . 1 . . . . . 662 Val H . 27831 1 73 . 1 1 23 23 VAL CA C 13 61.122 0.000 . 1 . . . . . 662 Val CA . 27831 1 74 . 1 1 23 23 VAL CB C 13 34.592 0.000 . 1 . . . . . 662 Val CB . 27831 1 75 . 1 1 23 23 VAL N N 15 121.836 0.145 . 1 . . . . . 662 Val N . 27831 1 76 . 1 1 24 24 LYS H H 1 8.414 0.032 . 1 . . . . . 663 Lys H . 27831 1 77 . 1 1 24 24 LYS CA C 13 55.750 0.000 . 1 . . . . . 663 Lys CA . 27831 1 78 . 1 1 24 24 LYS CB C 13 34.861 0.000 . 1 . . . . . 663 Lys CB . 27831 1 79 . 1 1 24 24 LYS N N 15 127.319 0.177 . 1 . . . . . 663 Lys N . 27831 1 80 . 1 1 25 25 ASN H H 1 8.627 0.017 . 1 . . . . . 664 Asn H . 27831 1 81 . 1 1 25 25 ASN CA C 13 52.069 0.000 . 1 . . . . . 664 Asn CA . 27831 1 82 . 1 1 25 25 ASN CB C 13 40.290 0.000 . 1 . . . . . 664 Asn CB . 27831 1 83 . 1 1 25 25 ASN N N 15 122.076 0.147 . 1 . . . . . 664 Asn N . 27831 1 84 . 1 1 26 26 GLU H H 1 8.846 0.025 . 1 . . . . . 665 Glu H . 27831 1 85 . 1 1 26 26 GLU CA C 13 57.858 0.000 . 1 . . . . . 665 Glu CA . 27831 1 86 . 1 1 26 26 GLU CB C 13 27.471 0.000 . 1 . . . . . 665 Glu CB . 27831 1 87 . 1 1 26 26 GLU N N 15 123.242 0.185 . 1 . . . . . 665 Glu N . 27831 1 88 . 1 1 27 27 GLY H H 1 8.391 0.035 . 1 . . . . . 666 Gly H . 27831 1 89 . 1 1 27 27 GLY CA C 13 45.638 0.000 . 1 . . . . . 666 Gly CA . 27831 1 90 . 1 1 27 27 GLY N N 15 110.166 0.195 . 1 . . . . . 666 Gly N . 27831 1 91 . 1 1 28 28 ASP H H 1 8.066 0.028 . 1 . . . . . 667 Asp H . 27831 1 92 . 1 1 28 28 ASP CA C 13 53.895 0.000 . 1 . . . . . 667 Asp CA . 27831 1 93 . 1 1 28 28 ASP CB C 13 41.326 0.000 . 1 . . . . . 667 Asp CB . 27831 1 94 . 1 1 28 28 ASP N N 15 121.860 0.278 . 1 . . . . . 667 Asp N . 27831 1 95 . 1 1 29 29 ASP H H 1 8.401 0.021 . 1 . . . . . 668 Asp H . 27831 1 96 . 1 1 29 29 ASP CA C 13 53.306 0.000 . 1 . . . . . 668 Asp CA . 27831 1 97 . 1 1 29 29 ASP CB C 13 41.647 0.000 . 1 . . . . . 668 Asp CB . 27831 1 98 . 1 1 29 29 ASP N N 15 123.457 0.142 . 1 . . . . . 668 Asp N . 27831 1 99 . 1 1 30 30 PHE H H 1 8.603 0.025 . 1 . . . . . 669 Phe H . 27831 1 100 . 1 1 30 30 PHE CA C 13 59.330 0.000 . 1 . . . . . 669 Phe CA . 27831 1 101 . 1 1 30 30 PHE CB C 13 41.217 0.000 . 1 . . . . . 669 Phe CB . 27831 1 102 . 1 1 30 30 PHE N N 15 122.668 0.137 . 1 . . . . . 669 Phe N . 27831 1 103 . 1 1 31 31 GLY H H 1 8.587 0.034 . 1 . . . . . 670 Gly H . 27831 1 104 . 1 1 31 31 GLY CA C 13 45.391 0.000 . 1 . . . . . 670 Gly CA . 27831 1 105 . 1 1 31 31 GLY N N 15 110.690 0.188 . 1 . . . . . 670 Gly N . 27831 1 106 . 1 1 32 32 TRP H H 1 8.061 0.023 . 1 . . . . . 671 Trp H . 27831 1 107 . 1 1 32 32 TRP HE1 H 1 10.097 0.035 . 1 . . . . . 671 Trp HE1 . 27831 1 108 . 1 1 32 32 TRP CA C 13 58.040 0.000 . 1 . . . . . 671 Trp CA . 27831 1 109 . 1 1 32 32 TRP CB C 13 30.444 0.000 . 1 . . . . . 671 Trp CB . 27831 1 110 . 1 1 32 32 TRP N N 15 119.479 0.179 . 1 . . . . . 671 Trp N . 27831 1 111 . 1 1 32 32 TRP NE1 N 15 128.732 0.238 . 1 . . . . . 671 Trp NE1 . 27831 1 112 . 1 1 33 33 GLY H H 1 9.723 0.031 . 1 . . . . . 672 Gly H . 27831 1 113 . 1 1 33 33 GLY CA C 13 44.210 0.000 . 1 . . . . . 672 Gly CA . 27831 1 114 . 1 1 33 33 GLY N N 15 112.343 0.161 . 1 . . . . . 672 Gly N . 27831 1 115 . 1 1 34 34 VAL H H 1 7.792 0.029 . 1 . . . . . 673 Val H . 27831 1 116 . 1 1 34 34 VAL CA C 13 59.083 0.000 . 1 . . . . . 673 Val CA . 27831 1 117 . 1 1 34 34 VAL CB C 13 35.969 0.000 . 1 . . . . . 673 Val CB . 27831 1 118 . 1 1 34 34 VAL N N 15 112.575 0.183 . 1 . . . . . 673 Val N . 27831 1 119 . 1 1 35 35 VAL H H 1 9.045 0.024 . 1 . . . . . 674 Val H . 27831 1 120 . 1 1 35 35 VAL CA C 13 64.856 0.000 . 1 . . . . . 674 Val CA . 27831 1 121 . 1 1 35 35 VAL CB C 13 32.233 0.000 . 1 . . . . . 674 Val CB . 27831 1 122 . 1 1 35 35 VAL N N 15 126.885 0.206 . 1 . . . . . 674 Val N . 27831 1 123 . 1 1 36 36 VAL H H 1 9.161 0.030 . 1 . . . . . 675 Val H . 27831 1 124 . 1 1 36 36 VAL CA C 13 63.111 0.000 . 1 . . . . . 675 Val CA . 27831 1 125 . 1 1 36 36 VAL CB C 13 33.310 0.000 . 1 . . . . . 675 Val CB . 27831 1 126 . 1 1 36 36 VAL N N 15 125.170 0.215 . 1 . . . . . 675 Val N . 27831 1 127 . 1 1 37 37 ASN H H 1 8.133 0.028 . 1 . . . . . 676 Asn H . 27831 1 128 . 1 1 37 37 ASN CA C 13 54.095 0.000 . 1 . . . . . 676 Asn CA . 27831 1 129 . 1 1 37 37 ASN CB C 13 42.784 0.000 . 1 . . . . . 676 Asn CB . 27831 1 130 . 1 1 37 37 ASN N N 15 120.657 0.220 . 1 . . . . . 676 Asn N . 27831 1 131 . 1 1 38 38 PHE H H 1 8.188 0.003 . 1 . . . . . 677 Phe H . 27831 1 132 . 1 1 38 38 PHE CA C 13 55.101 0.000 . 1 . . . . . 677 Phe CA . 27831 1 133 . 1 1 38 38 PHE CB C 13 41.391 0.000 . 1 . . . . . 677 Phe CB . 27831 1 134 . 1 1 38 38 PHE N N 15 121.541 0.083 . 1 . . . . . 677 Phe N . 27831 1 135 . 1 1 39 39 SER CA C 13 63.494 0.000 . 1 . . . . . 678 Ser CA . 27831 1 136 . 1 1 39 39 SER CB C 13 64.960 0.000 . 1 . . . . . 678 Ser CB . 27831 1 137 . 1 1 40 40 LYS H H 1 9.224 0.030 . 1 . . . . . 679 Lys H . 27831 1 138 . 1 1 40 40 LYS CA C 13 58.686 0.000 . 1 . . . . . 679 Lys CA . 27831 1 139 . 1 1 40 40 LYS CB C 13 35.570 0.000 . 1 . . . . . 679 Lys CB . 27831 1 140 . 1 1 40 40 LYS N N 15 131.084 0.184 . 1 . . . . . 679 Lys N . 27831 1 141 . 1 1 41 41 LYS CA C 13 57.302 0.000 . 1 . . . . . 680 Lys CA . 27831 1 142 . 1 1 42 42 SER H H 1 8.666 0.026 . 1 . . . . . 681 Ser H . 27831 1 143 . 1 1 42 42 SER CA C 13 57.545 0.000 . 1 . . . . . 681 Ser CA . 27831 1 144 . 1 1 42 42 SER CB C 13 65.045 0.000 . 1 . . . . . 681 Ser CB . 27831 1 145 . 1 1 42 42 SER N N 15 118.960 0.199 . 1 . . . . . 681 Ser N . 27831 1 146 . 1 1 43 43 ASN CA C 13 52.995 0.000 . 1 . . . . . 682 Asn CA . 27831 1 147 . 1 1 43 43 ASN CB C 13 38.947 0.000 . 1 . . . . . 682 Asn CB . 27831 1 148 . 1 1 44 44 VAL H H 1 7.921 0.025 . 1 . . . . . 683 Val H . 27831 1 149 . 1 1 44 44 VAL CA C 13 62.034 0.000 . 1 . . . . . 683 Val CA . 27831 1 150 . 1 1 44 44 VAL CB C 13 32.840 0.000 . 1 . . . . . 683 Val CB . 27831 1 151 . 1 1 44 44 VAL N N 15 119.576 0.161 . 1 . . . . . 683 Val N . 27831 1 152 . 1 1 45 45 LYS H H 1 8.312 0.015 . 1 . . . . . 684 Lys H . 27831 1 153 . 1 1 45 45 LYS CA C 13 54.067 0.000 . 1 . . . . . 684 Lys CA . 27831 1 154 . 1 1 45 45 LYS CB C 13 32.549 0.000 . 1 . . . . . 684 Lys CB . 27831 1 155 . 1 1 45 45 LYS N N 15 125.898 0.231 . 1 . . . . . 684 Lys N . 27831 1 156 . 1 1 46 46 PRO CA C 13 64.984 0.000 . 1 . . . . . 685 Pro CA . 27831 1 157 . 1 1 46 46 PRO CB C 13 32.385 0.000 . 1 . . . . . 685 Pro CB . 27831 1 158 . 1 1 47 47 ASN H H 1 8.124 0.032 . 1 . . . . . 686 Asn H . 27831 1 159 . 1 1 47 47 ASN CA C 13 53.409 0.000 . 1 . . . . . 686 Asn CA . 27831 1 160 . 1 1 47 47 ASN CB C 13 40.035 0.000 . 1 . . . . . 686 Asn CB . 27831 1 161 . 1 1 47 47 ASN N N 15 113.869 0.233 . 1 . . . . . 686 Asn N . 27831 1 162 . 1 1 48 48 SER CA C 13 58.764 0.000 . 1 . . . . . 687 Ser CA . 27831 1 163 . 1 1 48 48 SER CB C 13 63.686 0.000 . 1 . . . . . 687 Ser CB . 27831 1 164 . 1 1 49 49 GLY H H 1 8.812 0.559 . 1 . . . . . 688 Gly H . 27831 1 165 . 1 1 49 49 GLY CA C 13 45.414 0.000 . 1 . . . . . 688 Gly CA . 27831 1 166 . 1 1 49 49 GLY N N 15 108.685 1.866 . 1 . . . . . 688 Gly N . 27831 1 167 . 1 1 50 50 GLU H H 1 8.093 0.027 . 1 . . . . . 689 Glu H . 27831 1 168 . 1 1 50 50 GLU CA C 13 56.300 0.000 . 1 . . . . . 689 Glu CA . 27831 1 169 . 1 1 50 50 GLU CB C 13 30.272 0.000 . 1 . . . . . 689 Glu CB . 27831 1 170 . 1 1 50 50 GLU N N 15 120.259 0.172 . 1 . . . . . 689 Glu N . 27831 1 171 . 1 1 51 51 LEU H H 1 8.150 0.008 . 1 . . . . . 690 Leu H . 27831 1 172 . 1 1 51 51 LEU CA C 13 55.026 0.000 . 1 . . . . . 690 Leu CA . 27831 1 173 . 1 1 51 51 LEU CB C 13 42.672 0.000 . 1 . . . . . 690 Leu CB . 27831 1 174 . 1 1 51 51 LEU N N 15 122.485 0.037 . 1 . . . . . 690 Leu N . 27831 1 175 . 1 1 52 52 ASP H H 1 8.107 0.005 . 1 . . . . . 691 Asp H . 27831 1 176 . 1 1 52 52 ASP CA C 13 52.528 0.000 . 1 . . . . . 691 Asp CA . 27831 1 177 . 1 1 52 52 ASP CB C 13 41.103 0.000 . 1 . . . . . 691 Asp CB . 27831 1 178 . 1 1 52 52 ASP N N 15 121.818 0.061 . 1 . . . . . 691 Asp N . 27831 1 179 . 1 1 53 53 PRO CA C 13 62.842 0.000 . 1 . . . . . 692 Pro CA . 27831 1 180 . 1 1 53 53 PRO CB C 13 32.479 0.000 . 1 . . . . . 692 Pro CB . 27831 1 181 . 1 1 54 54 LEU H H 1 8.113 0.028 . 1 . . . . . 693 Leu H . 27831 1 182 . 1 1 54 54 LEU CA C 13 53.925 0.000 . 1 . . . . . 693 Leu CA . 27831 1 183 . 1 1 54 54 LEU CB C 13 42.622 0.000 . 1 . . . . . 693 Leu CB . 27831 1 184 . 1 1 54 54 LEU N N 15 120.809 0.170 . 1 . . . . . 693 Leu N . 27831 1 185 . 1 1 55 55 TYR H H 1 8.198 0.030 . 1 . . . . . 694 Tyr H . 27831 1 186 . 1 1 55 55 TYR CA C 13 57.637 0.000 . 1 . . . . . 694 Tyr CA . 27831 1 187 . 1 1 55 55 TYR CB C 13 40.209 0.000 . 1 . . . . . 694 Tyr CB . 27831 1 188 . 1 1 55 55 TYR N N 15 120.916 0.206 . 1 . . . . . 694 Tyr N . 27831 1 189 . 1 1 56 56 VAL H H 1 8.700 0.023 . 1 . . . . . 695 Val H . 27831 1 190 . 1 1 56 56 VAL CA C 13 60.813 0.000 . 1 . . . . . 695 Val CA . 27831 1 191 . 1 1 56 56 VAL CB C 13 34.839 0.000 . 1 . . . . . 695 Val CB . 27831 1 192 . 1 1 56 56 VAL N N 15 122.251 0.156 . 1 . . . . . 695 Val N . 27831 1 193 . 1 1 57 57 VAL H H 1 9.423 0.031 . 1 . . . . . 696 Val H . 27831 1 194 . 1 1 57 57 VAL CA C 13 59.040 0.000 . 1 . . . . . 696 Val CA . 27831 1 195 . 1 1 57 57 VAL CB C 13 34.655 0.000 . 1 . . . . . 696 Val CB . 27831 1 196 . 1 1 57 57 VAL N N 15 126.476 0.217 . 1 . . . . . 696 Val N . 27831 1 197 . 1 1 58 58 GLU H H 1 8.587 0.026 . 1 . . . . . 697 Glu H . 27831 1 198 . 1 1 58 58 GLU CA C 13 56.398 0.000 . 1 . . . . . 697 Glu CA . 27831 1 199 . 1 1 58 58 GLU CB C 13 30.349 0.000 . 1 . . . . . 697 Glu CB . 27831 1 200 . 1 1 58 58 GLU N N 15 127.186 0.154 . 1 . . . . . 697 Glu N . 27831 1 201 . 1 1 59 59 VAL H H 1 8.719 0.028 . 1 . . . . . 698 Val H . 27831 1 202 . 1 1 59 59 VAL CA C 13 59.878 0.000 . 1 . . . . . 698 Val CA . 27831 1 203 . 1 1 59 59 VAL CB C 13 35.189 0.000 . 1 . . . . . 698 Val CB . 27831 1 204 . 1 1 59 59 VAL N N 15 125.133 0.223 . 1 . . . . . 698 Val N . 27831 1 205 . 1 1 60 60 LEU H H 1 9.264 0.020 . 1 . . . . . 699 Leu H . 27831 1 206 . 1 1 60 60 LEU CA C 13 54.161 0.000 . 1 . . . . . 699 Leu CA . 27831 1 207 . 1 1 60 60 LEU CB C 13 43.089 0.000 . 1 . . . . . 699 Leu CB . 27831 1 208 . 1 1 60 60 LEU N N 15 128.315 0.171 . 1 . . . . . 699 Leu N . 27831 1 209 . 1 1 61 61 LEU H H 1 8.629 0.030 . 1 . . . . . 700 Leu H . 27831 1 210 . 1 1 61 61 LEU CA C 13 52.836 0.000 . 1 . . . . . 700 Leu CA . 27831 1 211 . 1 1 61 61 LEU CB C 13 46.940 0.000 . 1 . . . . . 700 Leu CB . 27831 1 212 . 1 1 61 61 LEU N N 15 126.116 0.250 . 1 . . . . . 700 Leu N . 27831 1 213 . 1 1 62 62 ARG H H 1 9.393 0.026 . 1 . . . . . 701 Arg H . 27831 1 214 . 1 1 62 62 ARG CA C 13 57.381 0.000 . 1 . . . . . 701 Arg CA . 27831 1 215 . 1 1 62 62 ARG CB C 13 30.783 0.000 . 1 . . . . . 701 Arg CB . 27831 1 216 . 1 1 62 62 ARG N N 15 124.365 0.212 . 1 . . . . . 701 Arg N . 27831 1 217 . 1 1 63 63 CYS H H 1 8.544 0.030 . 1 . . . . . 702 Cys H . 27831 1 218 . 1 1 63 63 CYS CA C 13 58.488 0.000 . 1 . . . . . 702 Cys CA . 27831 1 219 . 1 1 63 63 CYS CB C 13 30.877 0.000 . 1 . . . . . 702 Cys CB . 27831 1 220 . 1 1 63 63 CYS N N 15 126.267 0.242 . 1 . . . . . 702 Cys N . 27831 1 221 . 1 1 64 64 SER H H 1 8.423 0.020 . 1 . . . . . 703 Ser H . 27831 1 222 . 1 1 64 64 SER CA C 13 57.424 0.000 . 1 . . . . . 703 Ser CA . 27831 1 223 . 1 1 64 64 SER CB C 13 63.745 0.000 . 1 . . . . . 703 Ser CB . 27831 1 224 . 1 1 64 64 SER N N 15 115.034 0.096 . 1 . . . . . 703 Ser N . 27831 1 225 . 1 1 65 65 LYS H H 1 9.211 0.020 . 1 . . . . . 704 Lys H . 27831 1 226 . 1 1 65 65 LYS CA C 13 57.812 0.000 . 1 . . . . . 704 Lys CA . 27831 1 227 . 1 1 65 65 LYS CB C 13 32.421 0.000 . 1 . . . . . 704 Lys CB . 27831 1 228 . 1 1 65 65 LYS N N 15 127.549 0.162 . 1 . . . . . 704 Lys N . 27831 1 229 . 1 1 66 66 GLU H H 1 8.526 0.024 . 1 . . . . . 705 Glu H . 27831 1 230 . 1 1 66 66 GLU CA C 13 57.793 0.000 . 1 . . . . . 705 Glu CA . 27831 1 231 . 1 1 66 66 GLU CB C 13 29.746 0.000 . 1 . . . . . 705 Glu CB . 27831 1 232 . 1 1 66 66 GLU N N 15 120.487 0.208 . 1 . . . . . 705 Glu N . 27831 1 233 . 1 1 67 67 SER H H 1 7.968 0.028 . 1 . . . . . 706 Ser H . 27831 1 234 . 1 1 67 67 SER CA C 13 59.361 0.000 . 1 . . . . . 706 Ser CA . 27831 1 235 . 1 1 67 67 SER CB C 13 63.577 0.000 . 1 . . . . . 706 Ser CB . 27831 1 236 . 1 1 67 67 SER N N 15 115.658 0.168 . 1 . . . . . 706 Ser N . 27831 1 237 . 1 1 68 68 LEU H H 1 7.819 0.029 . 1 . . . . . 707 Leu H . 27831 1 238 . 1 1 68 68 LEU CA C 13 55.509 0.000 . 1 . . . . . 707 Leu CA . 27831 1 239 . 1 1 68 68 LEU CB C 13 41.749 0.000 . 1 . . . . . 707 Leu CB . 27831 1 240 . 1 1 68 68 LEU N N 15 122.695 0.134 . 1 . . . . . 707 Leu N . 27831 1 241 . 1 1 69 69 LYS H H 1 7.890 0.018 . 1 . . . . . 708 Lys H . 27831 1 242 . 1 1 69 69 LYS CA C 13 56.950 0.000 . 1 . . . . . 708 Lys CA . 27831 1 243 . 1 1 69 69 LYS CB C 13 32.819 0.000 . 1 . . . . . 708 Lys CB . 27831 1 244 . 1 1 69 69 LYS N N 15 120.239 0.170 . 1 . . . . . 708 Lys N . 27831 1 245 . 1 1 71 71 SER CA C 13 61.192 0.000 . 1 . . . . . 710 Ser CA . 27831 1 246 . 1 1 71 71 SER CB C 13 63.938 0.000 . 1 . . . . . 710 Ser CB . 27831 1 247 . 1 1 72 72 ALA H H 1 8.335 0.019 . 1 . . . . . 711 Ala H . 27831 1 248 . 1 1 72 72 ALA CA C 13 53.201 0.000 . 1 . . . . . 711 Ala CA . 27831 1 249 . 1 1 72 72 ALA CB C 13 19.131 0.000 . 1 . . . . . 711 Ala CB . 27831 1 250 . 1 1 72 72 ALA N N 15 124.681 0.099 . 1 . . . . . 711 Ala N . 27831 1 251 . 1 1 73 73 THR H H 1 7.891 0.033 . 1 . . . . . 712 Thr H . 27831 1 252 . 1 1 73 73 THR CA C 13 62.083 0.000 . 1 . . . . . 712 Thr CA . 27831 1 253 . 1 1 73 73 THR CB C 13 69.589 0.000 . 1 . . . . . 712 Thr CB . 27831 1 254 . 1 1 73 73 THR N N 15 109.995 0.199 . 1 . . . . . 712 Thr N . 27831 1 255 . 1 1 74 74 GLU H H 1 8.087 0.025 . 1 . . . . . 713 Glu H . 27831 1 256 . 1 1 74 74 GLU CA C 13 56.417 0.000 . 1 . . . . . 713 Glu CA . 27831 1 257 . 1 1 74 74 GLU CB C 13 30.579 0.000 . 1 . . . . . 713 Glu CB . 27831 1 258 . 1 1 74 74 GLU N N 15 121.974 0.182 . 1 . . . . . 713 Glu N . 27831 1 259 . 1 1 75 75 ALA H H 1 8.089 0.028 . 1 . . . . . 714 Ala H . 27831 1 260 . 1 1 75 75 ALA CA C 13 51.892 0.000 . 1 . . . . . 714 Ala CA . 27831 1 261 . 1 1 75 75 ALA CB C 13 19.521 0.000 . 1 . . . . . 714 Ala CB . 27831 1 262 . 1 1 75 75 ALA N N 15 124.461 0.182 . 1 . . . . . 714 Ala N . 27831 1 263 . 1 1 76 76 ALA H H 1 8.048 0.023 . 1 . . . . . 715 Ala H . 27831 1 264 . 1 1 76 76 ALA CA C 13 52.640 0.000 . 1 . . . . . 715 Ala CA . 27831 1 265 . 1 1 76 76 ALA CB C 13 19.743 0.000 . 1 . . . . . 715 Ala CB . 27831 1 266 . 1 1 76 76 ALA N N 15 122.989 0.181 . 1 . . . . . 715 Ala N . 27831 1 267 . 1 1 77 77 LYS H H 1 8.430 0.011 . 1 . . . . . 716 Lys H . 27831 1 268 . 1 1 77 77 LYS CA C 13 55.930 0.000 . 1 . . . . . 716 Lys CA . 27831 1 269 . 1 1 77 77 LYS CB C 13 33.507 0.000 . 1 . . . . . 716 Lys CB . 27831 1 270 . 1 1 77 77 LYS N N 15 123.534 0.014 . 1 . . . . . 716 Lys N . 27831 1 271 . 1 1 78 78 PRO CA C 13 62.267 0.000 . 1 . . . . . 717 Pro CA . 27831 1 272 . 1 1 78 78 PRO CB C 13 32.134 0.000 . 1 . . . . . 717 Pro CB . 27831 1 273 . 1 1 79 79 ALA H H 1 7.720 0.023 . 1 . . . . . 718 Ala H . 27831 1 274 . 1 1 79 79 ALA CA C 13 51.982 0.000 . 1 . . . . . 718 Ala CA . 27831 1 275 . 1 1 79 79 ALA CB C 13 18.582 0.000 . 1 . . . . . 718 Ala CB . 27831 1 276 . 1 1 79 79 ALA N N 15 123.184 0.162 . 1 . . . . . 718 Ala N . 27831 1 277 . 1 1 80 80 LYS H H 1 8.344 0.147 . 1 . . . . . 719 Lys H . 27831 1 278 . 1 1 80 80 LYS CA C 13 54.283 0.000 . 1 . . . . . 719 Lys CA . 27831 1 279 . 1 1 80 80 LYS CB C 13 32.854 0.000 . 1 . . . . . 719 Lys CB . 27831 1 280 . 1 1 80 80 LYS N N 15 123.580 0.542 . 1 . . . . . 719 Lys N . 27831 1 281 . 1 1 82 82 ASP CA C 13 53.586 0.000 . 1 . . . . . 721 Asp CA . 27831 1 282 . 1 1 82 82 ASP CB C 13 38.192 0.000 . 1 . . . . . 721 Asp CB . 27831 1 283 . 1 1 83 83 GLU H H 1 7.077 0.026 . 1 . . . . . 722 Glu H . 27831 1 284 . 1 1 83 83 GLU CA C 13 52.999 0.000 . 1 . . . . . 722 Glu CA . 27831 1 285 . 1 1 83 83 GLU CB C 13 29.827 0.000 . 1 . . . . . 722 Glu CB . 27831 1 286 . 1 1 83 83 GLU N N 15 120.885 0.190 . 1 . . . . . 722 Glu N . 27831 1 287 . 1 1 84 84 LYS H H 1 8.255 0.031 . 1 . . . . . 723 Lys H . 27831 1 288 . 1 1 84 84 LYS CA C 13 55.773 0.014 . 1 . . . . . 723 Lys CA . 27831 1 289 . 1 1 84 84 LYS CB C 13 32.282 0.144 . 1 . . . . . 723 Lys CB . 27831 1 290 . 1 1 84 84 LYS N N 15 120.374 0.125 . 1 . . . . . 723 Lys N . 27831 1 291 . 1 1 85 85 GLY H H 1 8.342 0.030 . 1 . . . . . 724 Gly H . 27831 1 292 . 1 1 85 85 GLY CA C 13 45.473 0.000 . 1 . . . . . 724 Gly CA . 27831 1 293 . 1 1 85 85 GLY N N 15 108.917 0.249 . 1 . . . . . 724 Gly N . 27831 1 294 . 1 1 86 86 GLU H H 1 7.983 0.036 . 1 . . . . . 725 Glu H . 27831 1 295 . 1 1 86 86 GLU CA C 13 54.916 0.000 . 1 . . . . . 725 Glu CA . 27831 1 296 . 1 1 86 86 GLU CB C 13 31.945 0.000 . 1 . . . . . 725 Glu CB . 27831 1 297 . 1 1 86 86 GLU N N 15 119.809 0.229 . 1 . . . . . 725 Glu N . 27831 1 298 . 1 1 87 87 MET H H 1 8.827 0.031 . 1 . . . . . 726 Met H . 27831 1 299 . 1 1 87 87 MET CA C 13 53.829 0.000 . 1 . . . . . 726 Met CA . 27831 1 300 . 1 1 87 87 MET CB C 13 32.641 0.000 . 1 . . . . . 726 Met CB . 27831 1 301 . 1 1 87 87 MET N N 15 123.972 0.135 . 1 . . . . . 726 Met N . 27831 1 302 . 1 1 88 88 GLN H H 1 9.122 0.031 . 1 . . . . . 727 Gln H . 27831 1 303 . 1 1 88 88 GLN CA C 13 53.971 0.000 . 1 . . . . . 727 Gln CA . 27831 1 304 . 1 1 88 88 GLN CB C 13 32.719 0.000 . 1 . . . . . 727 Gln CB . 27831 1 305 . 1 1 88 88 GLN N N 15 123.649 0.229 . 1 . . . . . 727 Gln N . 27831 1 306 . 1 1 89 89 VAL H H 1 8.888 0.031 . 1 . . . . . 728 Val H . 27831 1 307 . 1 1 89 89 VAL CA C 13 63.504 0.000 . 1 . . . . . 728 Val CA . 27831 1 308 . 1 1 89 89 VAL CB C 13 31.097 0.000 . 1 . . . . . 728 Val CB . 27831 1 309 . 1 1 89 89 VAL N N 15 123.920 0.174 . 1 . . . . . 728 Val N . 27831 1 310 . 1 1 90 90 VAL H H 1 8.819 0.030 . 1 . . . . . 729 Val H . 27831 1 311 . 1 1 90 90 VAL CA C 13 66.139 0.000 . 1 . . . . . 729 Val CA . 27831 1 312 . 1 1 90 90 VAL CB C 13 31.886 0.000 . 1 . . . . . 729 Val CB . 27831 1 313 . 1 1 90 90 VAL N N 15 127.341 0.257 . 1 . . . . . 729 Val N . 27831 1 314 . 1 1 91 91 PRO CA C 13 61.529 0.000 . 1 . . . . . 730 Pro CA . 27831 1 315 . 1 1 91 91 PRO CB C 13 31.028 0.000 . 1 . . . . . 730 Pro CB . 27831 1 316 . 1 1 92 92 VAL H H 1 9.173 0.026 . 1 . . . . . 731 Val H . 27831 1 317 . 1 1 92 92 VAL CA C 13 59.826 0.000 . 1 . . . . . 731 Val CA . 27831 1 318 . 1 1 92 92 VAL CB C 13 35.280 0.000 . 1 . . . . . 731 Val CB . 27831 1 319 . 1 1 92 92 VAL N N 15 124.359 0.171 . 1 . . . . . 731 Val N . 27831 1 320 . 1 1 93 93 LEU H H 1 7.859 0.034 . 1 . . . . . 732 Leu H . 27831 1 321 . 1 1 93 93 LEU CA C 13 55.314 0.000 . 1 . . . . . 732 Leu CA . 27831 1 322 . 1 1 93 93 LEU CB C 13 42.174 0.000 . 1 . . . . . 732 Leu CB . 27831 1 323 . 1 1 93 93 LEU N N 15 125.400 0.210 . 1 . . . . . 732 Leu N . 27831 1 324 . 1 1 94 94 VAL H H 1 8.186 0.016 . 1 . . . . . 733 Val H . 27831 1 325 . 1 1 94 94 VAL CA C 13 65.841 0.000 . 1 . . . . . 733 Val CA . 27831 1 326 . 1 1 94 94 VAL CB C 13 32.056 0.000 . 1 . . . . . 733 Val CB . 27831 1 327 . 1 1 94 94 VAL N N 15 119.374 0.208 . 1 . . . . . 733 Val N . 27831 1 328 . 1 1 95 95 HIS H H 1 7.890 0.018 . 1 . . . . . 734 His H . 27831 1 329 . 1 1 95 95 HIS CA C 13 57.971 0.000 . 1 . . . . . 734 His CA . 27831 1 330 . 1 1 95 95 HIS CB C 13 29.583 0.000 . 1 . . . . . 734 His CB . 27831 1 331 . 1 1 95 95 HIS N N 15 115.120 0.104 . 1 . . . . . 734 His N . 27831 1 332 . 1 1 96 96 LEU H H 1 7.636 0.028 . 1 . . . . . 735 Leu H . 27831 1 333 . 1 1 96 96 LEU CA C 13 54.897 0.000 . 1 . . . . . 735 Leu CA . 27831 1 334 . 1 1 96 96 LEU CB C 13 40.311 0.000 . 1 . . . . . 735 Leu CB . 27831 1 335 . 1 1 96 96 LEU N N 15 120.316 0.136 . 1 . . . . . 735 Leu N . 27831 1 336 . 1 1 97 97 LEU H H 1 7.263 0.029 . 1 . . . . . 736 Leu H . 27831 1 337 . 1 1 97 97 LEU CA C 13 54.916 0.000 . 1 . . . . . 736 Leu CA . 27831 1 338 . 1 1 97 97 LEU CB C 13 40.330 0.000 . 1 . . . . . 736 Leu CB . 27831 1 339 . 1 1 97 97 LEU N N 15 118.428 0.178 . 1 . . . . . 736 Leu N . 27831 1 340 . 1 1 98 98 SER H H 1 8.623 0.023 . 1 . . . . . 737 Ser H . 27831 1 341 . 1 1 98 98 SER CA C 13 58.347 0.000 . 1 . . . . . 737 Ser CA . 27831 1 342 . 1 1 98 98 SER CB C 13 64.244 0.000 . 1 . . . . . 737 Ser CB . 27831 1 343 . 1 1 98 98 SER N N 15 120.225 0.198 . 1 . . . . . 737 Ser N . 27831 1 344 . 1 1 99 99 ALA H H 1 7.277 0.025 . 1 . . . . . 738 Ala H . 27831 1 345 . 1 1 99 99 ALA CA C 13 52.183 0.000 . 1 . . . . . 738 Ala CA . 27831 1 346 . 1 1 99 99 ALA CB C 13 22.252 0.000 . 1 . . . . . 738 Ala CB . 27831 1 347 . 1 1 99 99 ALA N N 15 120.225 0.237 . 1 . . . . . 738 Ala N . 27831 1 348 . 1 1 100 100 ILE H H 1 8.934 0.031 . 1 . . . . . 739 Ile H . 27831 1 349 . 1 1 100 100 ILE CA C 13 60.727 0.000 . 1 . . . . . 739 Ile CA . 27831 1 350 . 1 1 100 100 ILE CB C 13 40.328 0.000 . 1 . . . . . 739 Ile CB . 27831 1 351 . 1 1 100 100 ILE N N 15 120.337 0.216 . 1 . . . . . 739 Ile N . 27831 1 352 . 1 1 101 101 SER H H 1 8.465 0.023 . 1 . . . . . 740 Ser H . 27831 1 353 . 1 1 101 101 SER CA C 13 56.474 0.000 . 1 . . . . . 740 Ser CA . 27831 1 354 . 1 1 101 101 SER CB C 13 65.242 0.000 . 1 . . . . . 740 Ser CB . 27831 1 355 . 1 1 101 101 SER N N 15 118.746 0.198 . 1 . . . . . 740 Ser N . 27831 1 356 . 1 1 102 102 SER H H 1 7.421 0.030 . 1 . . . . . 741 Ser H . 27831 1 357 . 1 1 102 102 SER CA C 13 58.807 0.000 . 1 . . . . . 741 Ser CA . 27831 1 358 . 1 1 102 102 SER CB C 13 62.985 0.000 . 1 . . . . . 741 Ser CB . 27831 1 359 . 1 1 102 102 SER N N 15 116.543 0.232 . 1 . . . . . 741 Ser N . 27831 1 360 . 1 1 103 103 VAL H H 1 8.643 0.024 . 1 . . . . . 742 Val H . 27831 1 361 . 1 1 103 103 VAL CA C 13 63.252 0.000 . 1 . . . . . 742 Val CA . 27831 1 362 . 1 1 103 103 VAL CB C 13 32.002 0.000 . 1 . . . . . 742 Val CB . 27831 1 363 . 1 1 103 103 VAL N N 15 124.783 0.243 . 1 . . . . . 742 Val N . 27831 1 364 . 1 1 104 104 ARG H H 1 8.081 0.032 . 1 . . . . . 743 Arg H . 27831 1 365 . 1 1 104 104 ARG CA C 13 54.240 0.000 . 1 . . . . . 743 Arg CA . 27831 1 366 . 1 1 104 104 ARG CB C 13 33.134 0.000 . 1 . . . . . 743 Arg CB . 27831 1 367 . 1 1 104 104 ARG N N 15 125.401 0.199 . 1 . . . . . 743 Arg N . 27831 1 368 . 1 1 105 105 LEU H H 1 8.557 0.025 . 1 . . . . . 744 Leu H . 27831 1 369 . 1 1 105 105 LEU CA C 13 53.083 0.000 . 1 . . . . . 744 Leu CA . 27831 1 370 . 1 1 105 105 LEU CB C 13 44.095 0.000 . 1 . . . . . 744 Leu CB . 27831 1 371 . 1 1 105 105 LEU N N 15 125.156 0.236 . 1 . . . . . 744 Leu N . 27831 1 372 . 1 1 106 106 TYR H H 1 8.183 0.026 . 1 . . . . . 745 Tyr H . 27831 1 373 . 1 1 106 106 TYR CA C 13 58.220 0.000 . 1 . . . . . 745 Tyr CA . 27831 1 374 . 1 1 106 106 TYR CB C 13 38.121 0.000 . 1 . . . . . 745 Tyr CB . 27831 1 375 . 1 1 106 106 TYR N N 15 120.423 0.235 . 1 . . . . . 745 Tyr N . 27831 1 376 . 1 1 107 107 ILE H H 1 7.344 0.033 . 1 . . . . . 746 Ile H . 27831 1 377 . 1 1 107 107 ILE CA C 13 57.106 0.000 . 1 . . . . . 746 Ile CA . 27831 1 378 . 1 1 107 107 ILE CB C 13 39.534 0.000 . 1 . . . . . 746 Ile CB . 27831 1 379 . 1 1 107 107 ILE N N 15 120.230 0.194 . 1 . . . . . 746 Ile N . 27831 1 380 . 1 1 108 108 PRO CA C 13 62.117 0.000 . 1 . . . . . 747 Pro CA . 27831 1 381 . 1 1 108 108 PRO CB C 13 31.901 0.000 . 1 . . . . . 747 Pro CB . 27831 1 382 . 1 1 109 109 LYS H H 1 7.963 0.037 . 1 . . . . . 748 Lys H . 27831 1 383 . 1 1 109 109 LYS CA C 13 57.689 0.000 . 1 . . . . . 748 Lys CA . 27831 1 384 . 1 1 109 109 LYS CB C 13 32.552 0.000 . 1 . . . . . 748 Lys CB . 27831 1 385 . 1 1 109 109 LYS N N 15 119.077 0.186 . 1 . . . . . 748 Lys N . 27831 1 386 . 1 1 110 110 ASP H H 1 7.742 0.023 . 1 . . . . . 749 Asp H . 27831 1 387 . 1 1 110 110 ASP CA C 13 52.188 0.000 . 1 . . . . . 749 Asp CA . 27831 1 388 . 1 1 110 110 ASP CB C 13 41.265 0.000 . 1 . . . . . 749 Asp CB . 27831 1 389 . 1 1 110 110 ASP N N 15 116.692 0.174 . 1 . . . . . 749 Asp N . 27831 1 390 . 1 1 111 111 LEU H H 1 8.753 0.026 . 1 . . . . . 750 Leu H . 27831 1 391 . 1 1 111 111 LEU CA C 13 52.806 0.000 . 1 . . . . . 750 Leu CA . 27831 1 392 . 1 1 111 111 LEU CB C 13 41.358 0.000 . 1 . . . . . 750 Leu CB . 27831 1 393 . 1 1 111 111 LEU N N 15 124.518 0.155 . 1 . . . . . 750 Leu N . 27831 1 394 . 1 1 112 112 ARG H H 1 8.253 0.009 . 1 . . . . . 751 Arg H . 27831 1 395 . 1 1 112 112 ARG CA C 13 52.493 0.000 . 1 . . . . . 751 Arg CA . 27831 1 396 . 1 1 112 112 ARG CB C 13 33.882 0.000 . 1 . . . . . 751 Arg CB . 27831 1 397 . 1 1 112 112 ARG N N 15 119.753 0.020 . 1 . . . . . 751 Arg N . 27831 1 398 . 1 1 113 113 PRO CA C 13 64.723 0.000 . 1 . . . . . 752 Pro CA . 27831 1 399 . 1 1 113 113 PRO CB C 13 31.739 0.000 . 1 . . . . . 752 Pro CB . 27831 1 400 . 1 1 114 114 VAL H H 1 8.223 0.028 . 1 . . . . . 753 Val H . 27831 1 401 . 1 1 114 114 VAL CA C 13 58.025 0.000 . 1 . . . . . 753 Val CA . 27831 1 402 . 1 1 114 114 VAL CB C 13 32.200 0.000 . 1 . . . . . 753 Val CB . 27831 1 403 . 1 1 114 114 VAL N N 15 117.013 0.167 . 1 . . . . . 753 Val N . 27831 1 404 . 1 1 115 115 ASP H H 1 7.679 0.025 . 1 . . . . . 754 Asp H . 27831 1 405 . 1 1 115 115 ASP CA C 13 58.123 0.000 . 1 . . . . . 754 Asp CA . 27831 1 406 . 1 1 115 115 ASP CB C 13 38.372 0.000 . 1 . . . . . 754 Asp CB . 27831 1 407 . 1 1 115 115 ASP N N 15 117.391 0.160 . 1 . . . . . 754 Asp N . 27831 1 408 . 1 1 117 117 ARG CA C 13 60.862 0.000 . 1 . . . . . 756 Arg CA . 27831 1 409 . 1 1 117 117 ARG CB C 13 28.307 0.000 . 1 . . . . . 756 Arg CB . 27831 1 410 . 1 1 118 118 GLN H H 1 8.783 0.027 . 1 . . . . . 757 Gln H . 27831 1 411 . 1 1 118 118 GLN CA C 13 58.138 0.000 . 1 . . . . . 757 Gln CA . 27831 1 412 . 1 1 118 118 GLN CB C 13 28.488 0.000 . 1 . . . . . 757 Gln CB . 27831 1 413 . 1 1 118 118 GLN N N 15 117.585 0.202 . 1 . . . . . 757 Gln N . 27831 1 414 . 1 1 119 119 SER H H 1 7.937 0.028 . 1 . . . . . 758 Ser H . 27831 1 415 . 1 1 119 119 SER CA C 13 61.747 0.000 . 1 . . . . . 758 Ser CA . 27831 1 416 . 1 1 119 119 SER CB C 13 62.581 0.000 . 1 . . . . . 758 Ser CB . 27831 1 417 . 1 1 119 119 SER N N 15 116.250 0.165 . 1 . . . . . 758 Ser N . 27831 1 418 . 1 1 120 120 VAL H H 1 7.271 0.019 . 1 . . . . . 759 Val H . 27831 1 419 . 1 1 120 120 VAL CA C 13 65.483 0.000 . 1 . . . . . 759 Val CA . 27831 1 420 . 1 1 120 120 VAL CB C 13 30.986 0.000 . 1 . . . . . 759 Val CB . 27831 1 421 . 1 1 120 120 VAL N N 15 122.312 0.166 . 1 . . . . . 759 Val N . 27831 1 422 . 1 1 121 121 LEU H H 1 7.281 0.029 . 1 . . . . . 760 Leu H . 27831 1 423 . 1 1 121 121 LEU CA C 13 58.650 0.000 . 1 . . . . . 760 Leu CA . 27831 1 424 . 1 1 121 121 LEU CB C 13 40.232 0.000 . 1 . . . . . 760 Leu CB . 27831 1 425 . 1 1 121 121 LEU N N 15 120.910 0.133 . 1 . . . . . 760 Leu N . 27831 1 426 . 1 1 122 122 LYS H H 1 7.564 0.032 . 1 . . . . . 761 Lys H . 27831 1 427 . 1 1 122 122 LYS CA C 13 59.340 0.000 . 1 . . . . . 761 Lys CA . 27831 1 428 . 1 1 122 122 LYS CB C 13 31.743 0.000 . 1 . . . . . 761 Lys CB . 27831 1 429 . 1 1 122 122 LYS N N 15 117.897 0.235 . 1 . . . . . 761 Lys N . 27831 1 430 . 1 1 123 123 SER H H 1 7.742 0.025 . 1 . . . . . 762 Ser H . 27831 1 431 . 1 1 123 123 SER CA C 13 62.182 0.000 . 1 . . . . . 762 Ser CA . 27831 1 432 . 1 1 123 123 SER CB C 13 62.974 0.000 . 1 . . . . . 762 Ser CB . 27831 1 433 . 1 1 123 123 SER N N 15 115.879 0.228 . 1 . . . . . 762 Ser N . 27831 1 434 . 1 1 124 124 ILE H H 1 8.320 0.021 . 1 . . . . . 763 Ile H . 27831 1 435 . 1 1 124 124 ILE CA C 13 66.370 0.000 . 1 . . . . . 763 Ile CA . 27831 1 436 . 1 1 124 124 ILE CB C 13 38.307 0.000 . 1 . . . . . 763 Ile CB . 27831 1 437 . 1 1 124 124 ILE N N 15 123.545 0.163 . 1 . . . . . 763 Ile N . 27831 1 438 . 1 1 125 125 GLN H H 1 8.267 0.026 . 1 . . . . . 764 Gln H . 27831 1 439 . 1 1 125 125 GLN CA C 13 59.006 0.000 . 1 . . . . . 764 Gln CA . 27831 1 440 . 1 1 125 125 GLN CB C 13 27.628 0.000 . 1 . . . . . 764 Gln CB . 27831 1 441 . 1 1 125 125 GLN N N 15 118.714 0.214 . 1 . . . . . 764 Gln N . 27831 1 442 . 1 1 126 126 GLU H H 1 8.107 0.026 . 1 . . . . . 765 Glu H . 27831 1 443 . 1 1 126 126 GLU CA C 13 59.370 0.000 . 1 . . . . . 765 Glu CA . 27831 1 444 . 1 1 126 126 GLU CB C 13 29.555 0.000 . 1 . . . . . 765 Glu CB . 27831 1 445 . 1 1 126 126 GLU N N 15 119.603 0.178 . 1 . . . . . 765 Glu N . 27831 1 446 . 1 1 127 127 VAL H H 1 7.749 0.034 . 1 . . . . . 766 Val H . 27831 1 447 . 1 1 127 127 VAL CA C 13 66.628 0.000 . 1 . . . . . 766 Val CA . 27831 1 448 . 1 1 127 127 VAL CB C 13 31.195 0.000 . 1 . . . . . 766 Val CB . 27831 1 449 . 1 1 127 127 VAL N N 15 121.151 0.242 . 1 . . . . . 766 Val N . 27831 1 450 . 1 1 128 128 GLN H H 1 8.048 0.034 . 1 . . . . . 767 Gln H . 27831 1 451 . 1 1 128 128 GLN CA C 13 59.493 0.000 . 1 . . . . . 767 Gln CA . 27831 1 452 . 1 1 128 128 GLN CB C 13 28.909 0.000 . 1 . . . . . 767 Gln CB . 27831 1 453 . 1 1 128 128 GLN N N 15 117.743 0.149 . 1 . . . . . 767 Gln N . 27831 1 454 . 1 1 129 129 LYS H H 1 7.538 0.030 . 1 . . . . . 768 Lys H . 27831 1 455 . 1 1 129 129 LYS CA C 13 58.361 0.000 . 1 . . . . . 768 Lys CA . 27831 1 456 . 1 1 129 129 LYS CB C 13 32.541 0.000 . 1 . . . . . 768 Lys CB . 27831 1 457 . 1 1 129 129 LYS N N 15 117.167 0.163 . 1 . . . . . 768 Lys N . 27831 1 458 . 1 1 130 130 ARG H H 1 7.372 0.025 . 1 . . . . . 769 Arg H . 27831 1 459 . 1 1 130 130 ARG CA C 13 57.289 0.000 . 1 . . . . . 769 Arg CA . 27831 1 460 . 1 1 130 130 ARG CB C 13 30.540 0.000 . 1 . . . . . 769 Arg CB . 27831 1 461 . 1 1 130 130 ARG N N 15 117.931 0.218 . 1 . . . . . 769 Arg N . 27831 1 462 . 1 1 131 131 PHE H H 1 7.152 0.026 . 1 . . . . . 770 Phe H . 27831 1 463 . 1 1 131 131 PHE CA C 13 55.332 0.000 . 1 . . . . . 770 Phe CA . 27831 1 464 . 1 1 131 131 PHE CB C 13 39.145 0.000 . 1 . . . . . 770 Phe CB . 27831 1 465 . 1 1 131 131 PHE N N 15 116.658 0.141 . 1 . . . . . 770 Phe N . 27831 1 466 . 1 1 132 132 PRO CA C 13 64.862 0.000 . 1 . . . . . 771 Pro CA . 27831 1 467 . 1 1 132 132 PRO CB C 13 31.700 0.000 . 1 . . . . . 771 Pro CB . 27831 1 468 . 1 1 133 133 ASP H H 1 8.558 0.020 . 1 . . . . . 772 Asp H . 27831 1 469 . 1 1 133 133 ASP CA C 13 54.297 0.000 . 1 . . . . . 772 Asp CA . 27831 1 470 . 1 1 133 133 ASP CB C 13 40.657 0.000 . 1 . . . . . 772 Asp CB . 27831 1 471 . 1 1 133 133 ASP N N 15 116.556 0.226 . 1 . . . . . 772 Asp N . 27831 1 472 . 1 1 134 134 GLY H H 1 7.603 0.022 . 1 . . . . . 773 Gly H . 27831 1 473 . 1 1 134 134 GLY CA C 13 44.382 0.000 . 1 . . . . . 773 Gly CA . 27831 1 474 . 1 1 134 134 GLY N N 15 109.766 0.180 . 1 . . . . . 773 Gly N . 27831 1 475 . 1 1 135 135 ILE H H 1 8.150 0.019 . 1 . . . . . 774 Ile H . 27831 1 476 . 1 1 135 135 ILE CA C 13 59.775 0.000 . 1 . . . . . 774 Ile CA . 27831 1 477 . 1 1 135 135 ILE CB C 13 37.585 0.000 . 1 . . . . . 774 Ile CB . 27831 1 478 . 1 1 135 135 ILE N N 15 128.785 0.198 . 1 . . . . . 774 Ile N . 27831 1 479 . 1 1 136 136 PRO CA C 13 62.841 0.000 . 1 . . . . . 775 Pro CA . 27831 1 480 . 1 1 136 136 PRO CB C 13 31.840 0.000 . 1 . . . . . 775 Pro CB . 27831 1 481 . 1 1 137 137 LEU H H 1 8.518 0.023 . 1 . . . . . 776 Leu H . 27831 1 482 . 1 1 137 137 LEU CA C 13 54.009 0.000 . 1 . . . . . 776 Leu CA . 27831 1 483 . 1 1 137 137 LEU CB C 13 43.347 0.000 . 1 . . . . . 776 Leu CB . 27831 1 484 . 1 1 137 137 LEU N N 15 122.850 0.184 . 1 . . . . . 776 Leu N . 27831 1 485 . 1 1 138 138 LEU H H 1 8.160 0.020 . 1 . . . . . 777 Leu H . 27831 1 486 . 1 1 138 138 LEU CA C 13 54.706 0.000 . 1 . . . . . 777 Leu CA . 27831 1 487 . 1 1 138 138 LEU CB C 13 42.829 0.000 . 1 . . . . . 777 Leu CB . 27831 1 488 . 1 1 138 138 LEU N N 15 122.516 0.147 . 1 . . . . . 777 Leu N . 27831 1 489 . 1 1 139 139 ASP H H 1 8.867 0.033 . 1 . . . . . 778 Asp H . 27831 1 490 . 1 1 139 139 ASP CA C 13 51.733 0.000 . 1 . . . . . 778 Asp CA . 27831 1 491 . 1 1 139 139 ASP CB C 13 42.192 0.000 . 1 . . . . . 778 Asp CB . 27831 1 492 . 1 1 139 139 ASP N N 15 125.102 0.129 . 1 . . . . . 778 Asp N . 27831 1 493 . 1 1 140 140 PRO CA C 13 63.760 0.000 . 1 . . . . . 779 Pro CA . 27831 1 494 . 1 1 140 140 PRO CB C 13 32.171 0.000 . 1 . . . . . 779 Pro CB . 27831 1 495 . 1 1 141 141 ILE H H 1 7.817 0.023 . 1 . . . . . 780 Ile H . 27831 1 496 . 1 1 141 141 ILE CA C 13 61.700 0.000 . 1 . . . . . 780 Ile CA . 27831 1 497 . 1 1 141 141 ILE CB C 13 38.357 0.000 . 1 . . . . . 780 Ile CB . 27831 1 498 . 1 1 141 141 ILE N N 15 118.221 0.202 . 1 . . . . . 780 Ile N . 27831 1 499 . 1 1 142 142 ASP H H 1 8.173 0.022 . 1 . . . . . 781 Asp H . 27831 1 500 . 1 1 142 142 ASP CA C 13 55.165 0.000 . 1 . . . . . 781 Asp CA . 27831 1 501 . 1 1 142 142 ASP CB C 13 41.298 0.000 . 1 . . . . . 781 Asp CB . 27831 1 502 . 1 1 142 142 ASP N N 15 121.774 0.169 . 1 . . . . . 781 Asp N . 27831 1 503 . 1 1 143 143 ASP H H 1 8.046 0.025 . 1 . . . . . 782 Asp H . 27831 1 504 . 1 1 143 143 ASP CA C 13 54.850 0.000 . 1 . . . . . 782 Asp CA . 27831 1 505 . 1 1 143 143 ASP CB C 13 41.637 0.000 . 1 . . . . . 782 Asp CB . 27831 1 506 . 1 1 143 143 ASP N N 15 118.440 0.211 . 1 . . . . . 782 Asp N . 27831 1 507 . 1 1 144 144 MET H H 1 7.924 0.026 . 1 . . . . . 783 Met H . 27831 1 508 . 1 1 144 144 MET CA C 13 56.097 0.000 . 1 . . . . . 783 Met CA . 27831 1 509 . 1 1 144 144 MET CB C 13 32.817 0.000 . 1 . . . . . 783 Met CB . 27831 1 510 . 1 1 144 144 MET N N 15 118.294 0.200 . 1 . . . . . 783 Met N . 27831 1 511 . 1 1 145 145 GLY H H 1 8.070 0.024 . 1 . . . . . 784 Gly H . 27831 1 512 . 1 1 145 145 GLY CA C 13 45.737 0.000 . 1 . . . . . 784 Gly CA . 27831 1 513 . 1 1 145 145 GLY N N 15 108.611 0.178 . 1 . . . . . 784 Gly N . 27831 1 514 . 1 1 146 146 ILE H H 1 7.873 0.023 . 1 . . . . . 785 Ile H . 27831 1 515 . 1 1 146 146 ILE CA C 13 61.440 0.000 . 1 . . . . . 785 Ile CA . 27831 1 516 . 1 1 146 146 ILE CB C 13 38.404 0.000 . 1 . . . . . 785 Ile CB . 27831 1 517 . 1 1 146 146 ILE N N 15 119.691 0.218 . 1 . . . . . 785 Ile N . 27831 1 518 . 1 1 147 147 GLN H H 1 8.210 0.021 . 1 . . . . . 786 Gln H . 27831 1 519 . 1 1 147 147 GLN CA C 13 55.337 0.000 . 1 . . . . . 786 Gln CA . 27831 1 520 . 1 1 147 147 GLN CB C 13 30.019 0.000 . 1 . . . . . 786 Gln CB . 27831 1 521 . 1 1 147 147 GLN N N 15 124.881 0.183 . 1 . . . . . 786 Gln N . 27831 1 522 . 1 1 148 148 ASP H H 1 7.905 0.016 . 1 . . . . . 787 Asp H . 27831 1 523 . 1 1 148 148 ASP CA C 13 55.776 0.000 . 1 . . . . . 787 Asp CA . 27831 1 524 . 1 1 148 148 ASP CB C 13 42.192 0.000 . 1 . . . . . 787 Asp CB . 27831 1 525 . 1 1 148 148 ASP N N 15 127.690 0.233 . 1 . . . . . 787 Asp N . 27831 1 stop_ save_