data_16053 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16053 _Entry.Title ; Attachment of an NMR-invisible solubility enhancement tag (INSET) using a sortase-mediated protein ligation method ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-07 _Entry.Accession_date 2008-12-07 _Entry.Last_release_date 2009-03-20 _Entry.Original_release_date 2009-03-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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.Entry_ID 1 Hiroyuki Kumeta . . . 16053 2 Yoshinori Kobashigawa . . . 16053 3 Kenji Ogura . . . 16053 4 Fuyuhiko Inagaki . . . 16053 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16053 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GB1 . 16053 INSET . 16053 intein . 16053 'protein ligation' . 16053 'solubility enhancement' . 16053 sortase . 16053 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16053 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 305 16053 '15N chemical shifts' 74 16053 '1H chemical shifts' 483 16053 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-03-20 2008-12-07 original author . 16053 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KBT 'BMRB Entry Tracking System' 16053 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16053 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19140010 _Citation.Full_citation . _Citation.Title ; Attachment of an NMR-invisible solubility enhancement tag (INSET) using a sortase-mediated protein ligation method ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 145 _Citation.Page_last 150 _Citation.Year 2009 _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.Entry_ID _Citation_author.Citation_ID 1 Yoshinori Kobashigawa . . . 16053 1 2 Hiroyuki Kumeta . . . 16053 1 3 Kenji Ogura . . . 16053 1 4 Fuyuhiko Inagaki . . . 16053 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16053 _Assembly.ID 1 _Assembly.Name PROTEIN _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 entity 1 $entity A . yes native no no . . . 16053 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16053 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGTFGTAKARYDFCARDRS ELSLKEGDIIKILNKKGQQG WWRGEIYGRIGWFPSNYVEE DYSEYLPETGGGSGSSMEYK LILNGKTLKGETTTEAVDAA TAEKVFKQYANDGVDGEWTY DDATKTFTVTEHSLEHHHHH H ; _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 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8004.950 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2KBT . "Attachment Of An Nmr-Invisible Solubility Enhancement Tag (Inset) Using A Sortase-Mediated Protein Ligation Method" . . . . . 96.45 142 98.53 98.53 2.55e-90 . . . . 16053 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 780 GLY . 16053 1 2 781 PRO . 16053 1 3 782 GLY . 16053 1 4 783 THR . 16053 1 5 784 PHE . 16053 1 6 785 GLY . 16053 1 7 786 THR . 16053 1 8 787 ALA . 16053 1 9 788 LYS . 16053 1 10 789 ALA . 16053 1 11 790 ARG . 16053 1 12 791 TYR . 16053 1 13 792 ASP . 16053 1 14 793 PHE . 16053 1 15 794 CYS . 16053 1 16 795 ALA . 16053 1 17 796 ARG . 16053 1 18 797 ASP . 16053 1 19 798 ARG . 16053 1 20 799 SER . 16053 1 21 800 GLU . 16053 1 22 801 LEU . 16053 1 23 802 SER . 16053 1 24 803 LEU . 16053 1 25 804 LYS . 16053 1 26 805 GLU . 16053 1 27 806 GLY . 16053 1 28 807 ASP . 16053 1 29 808 ILE . 16053 1 30 809 ILE . 16053 1 31 810 LYS . 16053 1 32 811 ILE . 16053 1 33 812 LEU . 16053 1 34 813 ASN . 16053 1 35 814 LYS . 16053 1 36 815 LYS . 16053 1 37 816 GLY . 16053 1 38 817 GLN . 16053 1 39 818 GLN . 16053 1 40 819 GLY . 16053 1 41 820 TRP . 16053 1 42 821 TRP . 16053 1 43 822 ARG . 16053 1 44 823 GLY . 16053 1 45 824 GLU . 16053 1 46 825 ILE . 16053 1 47 826 TYR . 16053 1 48 827 GLY . 16053 1 49 828 ARG . 16053 1 50 829 ILE . 16053 1 51 830 GLY . 16053 1 52 831 TRP . 16053 1 53 832 PHE . 16053 1 54 833 PRO . 16053 1 55 834 SER . 16053 1 56 835 ASN . 16053 1 57 836 TYR . 16053 1 58 837 VAL . 16053 1 59 838 GLU . 16053 1 60 839 GLU . 16053 1 61 840 ASP . 16053 1 62 841 TYR . 16053 1 63 842 SER . 16053 1 64 843 GLU . 16053 1 65 844 TYR . 16053 1 66 845 LEU . 16053 1 67 846 PRO . 16053 1 68 847 GLU . 16053 1 69 848 THR . 16053 1 70 849 GLY . 16053 1 71 850 GLY . 16053 1 72 851 GLY . 16053 1 73 852 SER . 16053 1 74 853 GLY . 16053 1 75 854 SER . 16053 1 76 855 SER . 16053 1 77 856 MET . 16053 1 78 857 GLU . 16053 1 79 858 TYR . 16053 1 80 859 LYS . 16053 1 81 860 LEU . 16053 1 82 861 ILE . 16053 1 83 862 LEU . 16053 1 84 863 ASN . 16053 1 85 864 GLY . 16053 1 86 865 LYS . 16053 1 87 866 THR . 16053 1 88 867 LEU . 16053 1 89 868 LYS . 16053 1 90 869 GLY . 16053 1 91 870 GLU . 16053 1 92 871 THR . 16053 1 93 872 THR . 16053 1 94 873 THR . 16053 1 95 874 GLU . 16053 1 96 875 ALA . 16053 1 97 876 VAL . 16053 1 98 877 ASP . 16053 1 99 878 ALA . 16053 1 100 879 ALA . 16053 1 101 880 THR . 16053 1 102 881 ALA . 16053 1 103 882 GLU . 16053 1 104 883 LYS . 16053 1 105 884 VAL . 16053 1 106 885 PHE . 16053 1 107 886 LYS . 16053 1 108 887 GLN . 16053 1 109 888 TYR . 16053 1 110 889 ALA . 16053 1 111 890 ASN . 16053 1 112 891 ASP . 16053 1 113 892 GLY . 16053 1 114 893 VAL . 16053 1 115 894 ASP . 16053 1 116 895 GLY . 16053 1 117 896 GLU . 16053 1 118 897 TRP . 16053 1 119 898 THR . 16053 1 120 899 TYR . 16053 1 121 900 ASP . 16053 1 122 901 ASP . 16053 1 123 902 ALA . 16053 1 124 903 THR . 16053 1 125 904 LYS . 16053 1 126 905 THR . 16053 1 127 906 PHE . 16053 1 128 907 THR . 16053 1 129 908 VAL . 16053 1 130 909 THR . 16053 1 131 910 GLU . 16053 1 132 911 HIS . 16053 1 133 912 SER . 16053 1 134 913 LEU . 16053 1 135 914 GLU . 16053 1 136 915 HIS . 16053 1 137 916 HIS . 16053 1 138 917 HIS . 16053 1 139 918 HIS . 16053 1 140 919 HIS . 16053 1 141 920 HIS . 16053 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 16053 1 . PRO 2 2 16053 1 . GLY 3 3 16053 1 . THR 4 4 16053 1 . PHE 5 5 16053 1 . GLY 6 6 16053 1 . THR 7 7 16053 1 . ALA 8 8 16053 1 . LYS 9 9 16053 1 . ALA 10 10 16053 1 . ARG 11 11 16053 1 . TYR 12 12 16053 1 . ASP 13 13 16053 1 . PHE 14 14 16053 1 . CYS 15 15 16053 1 . ALA 16 16 16053 1 . ARG 17 17 16053 1 . ASP 18 18 16053 1 . ARG 19 19 16053 1 . SER 20 20 16053 1 . GLU 21 21 16053 1 . LEU 22 22 16053 1 . SER 23 23 16053 1 . LEU 24 24 16053 1 . LYS 25 25 16053 1 . GLU 26 26 16053 1 . GLY 27 27 16053 1 . ASP 28 28 16053 1 . ILE 29 29 16053 1 . ILE 30 30 16053 1 . LYS 31 31 16053 1 . ILE 32 32 16053 1 . LEU 33 33 16053 1 . ASN 34 34 16053 1 . LYS 35 35 16053 1 . LYS 36 36 16053 1 . GLY 37 37 16053 1 . GLN 38 38 16053 1 . GLN 39 39 16053 1 . GLY 40 40 16053 1 . TRP 41 41 16053 1 . TRP 42 42 16053 1 . ARG 43 43 16053 1 . GLY 44 44 16053 1 . GLU 45 45 16053 1 . ILE 46 46 16053 1 . TYR 47 47 16053 1 . GLY 48 48 16053 1 . ARG 49 49 16053 1 . ILE 50 50 16053 1 . GLY 51 51 16053 1 . TRP 52 52 16053 1 . PHE 53 53 16053 1 . PRO 54 54 16053 1 . SER 55 55 16053 1 . ASN 56 56 16053 1 . TYR 57 57 16053 1 . VAL 58 58 16053 1 . GLU 59 59 16053 1 . GLU 60 60 16053 1 . ASP 61 61 16053 1 . TYR 62 62 16053 1 . SER 63 63 16053 1 . GLU 64 64 16053 1 . TYR 65 65 16053 1 . LEU 66 66 16053 1 . PRO 67 67 16053 1 . GLU 68 68 16053 1 . THR 69 69 16053 1 . GLY 70 70 16053 1 . GLY 71 71 16053 1 . GLY 72 72 16053 1 . SER 73 73 16053 1 . GLY 74 74 16053 1 . SER 75 75 16053 1 . SER 76 76 16053 1 . MET 77 77 16053 1 . GLU 78 78 16053 1 . TYR 79 79 16053 1 . LYS 80 80 16053 1 . LEU 81 81 16053 1 . ILE 82 82 16053 1 . LEU 83 83 16053 1 . ASN 84 84 16053 1 . GLY 85 85 16053 1 . LYS 86 86 16053 1 . THR 87 87 16053 1 . LEU 88 88 16053 1 . LYS 89 89 16053 1 . GLY 90 90 16053 1 . GLU 91 91 16053 1 . THR 92 92 16053 1 . THR 93 93 16053 1 . THR 94 94 16053 1 . GLU 95 95 16053 1 . ALA 96 96 16053 1 . VAL 97 97 16053 1 . ASP 98 98 16053 1 . ALA 99 99 16053 1 . ALA 100 100 16053 1 . THR 101 101 16053 1 . ALA 102 102 16053 1 . GLU 103 103 16053 1 . LYS 104 104 16053 1 . VAL 105 105 16053 1 . PHE 106 106 16053 1 . LYS 107 107 16053 1 . GLN 108 108 16053 1 . TYR 109 109 16053 1 . ALA 110 110 16053 1 . ASN 111 111 16053 1 . ASP 112 112 16053 1 . GLY 113 113 16053 1 . VAL 114 114 16053 1 . ASP 115 115 16053 1 . GLY 116 116 16053 1 . GLU 117 117 16053 1 . TRP 118 118 16053 1 . THR 119 119 16053 1 . TYR 120 120 16053 1 . ASP 121 121 16053 1 . ASP 122 122 16053 1 . ALA 123 123 16053 1 . THR 124 124 16053 1 . LYS 125 125 16053 1 . THR 126 126 16053 1 . PHE 127 127 16053 1 . THR 128 128 16053 1 . VAL 129 129 16053 1 . THR 130 130 16053 1 . GLU 131 131 16053 1 . HIS 132 132 16053 1 . SER 133 133 16053 1 . LEU 134 134 16053 1 . GLU 135 135 16053 1 . HIS 136 136 16053 1 . HIS 137 137 16053 1 . HIS 138 138 16053 1 . HIS 139 139 16053 1 . HIS 140 140 16053 1 . HIS 141 141 16053 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 16053 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16053 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 16053 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 16053 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN_label _Sample.Sf_category sample _Sample.Sf_framecode CN_label _Sample.Entry_ID 16053 _Sample.ID 1 _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 entity '[U-13C; U-15N]' . . 1 $entity . . . . . . . . . . 16053 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16053 1 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 16053 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 16053 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 16053 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 16053 1 pH 7.0 . pH 16053 1 pressure 1.0 . atm 16053 1 temperature 298 . K 16053 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16053 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.4 _Software.Details 'Rev 2006.095.11.35' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16053 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16053 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16053 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16053 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16053 2 stop_ save_ save_RNMRTK _Software.Sf_category software _Software.Sf_framecode RNMRTK _Software.Entry_ID 16053 _Software.ID 3 _Software.Name RNMRTK _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alan Stern, Jeff Hoch' . . 16053 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16053 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16053 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16053 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16053 4 'peak picking' 16053 4 refinement 16053 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16053 _Software.ID 5 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16053 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16053 5 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 16053 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16053 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 16053 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Unity . 800 . . . 16053 1 2 spectrometer_2 Varian Unity . 600 . . . 16053 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 16053 _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 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 3 '3D HNCO' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16053 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16053 1 5 '3D HNCA' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16053 1 6 '3D HN(CA)HA' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16053 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16053 1 8 '3D HNCACB' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16053 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 10 '2D 1H-13C HSQC (Arom)' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 11 '2D (Hb)Cb(CgCd)Hd' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 12 '2D (Hb)Cb(CgCdCe)He' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 13 '3D HCCH-TOCSY (Arom)' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 15 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 1 16 '3D 1H-13C NOESY (Arom)' no . . . . . . . . . . 1 $CN_label isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16053 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 16053 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16053 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16053 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16053 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 16053 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16053 1 2 '2D 1H-13C HSQC' . . . 16053 1 10 '2D 1H-13C HSQC (Arom)' . . . 16053 1 14 '3D 1H-15N NOESY' . . . 16053 1 15 '3D 1H-13C NOESY' . . . 16053 1 16 '3D 1H-13C NOESY (Arom)' . . . 16053 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.972 0.000 . . . . . . 780 G QA . 16053 1 2 . 1 1 1 1 GLY HA3 H 1 3.972 0.000 . . . . . . 780 G QA . 16053 1 3 . 1 1 1 1 GLY CA C 13 43.511 0.000 . . . . . . 780 G CA . 16053 1 4 . 1 1 2 2 PRO HA H 1 4.481 0.000 . . . . . . 781 P HA . 16053 1 5 . 1 1 2 2 PRO HB2 H 1 2.005 0.000 . . . . . . 781 P HB2 . 16053 1 6 . 1 1 2 2 PRO HB3 H 1 2.312 0.000 . . . . . . 781 P HB3 . 16053 1 7 . 1 1 2 2 PRO HD2 H 1 3.564 0.000 . . . . . . 781 P HD2 . 16053 1 8 . 1 1 2 2 PRO HD3 H 1 3.614 0.000 . . . . . . 781 P HD3 . 16053 1 9 . 1 1 2 2 PRO HG2 H 1 2.038 0.000 . . . . . . 781 P QG . 16053 1 10 . 1 1 2 2 PRO HG3 H 1 2.038 0.000 . . . . . . 781 P QG . 16053 1 11 . 1 1 2 2 PRO C C 13 177.399 0.000 . . . . . . 781 P C . 16053 1 12 . 1 1 2 2 PRO CA C 13 63.411 0.000 . . . . . . 781 P CA . 16053 1 13 . 1 1 2 2 PRO CB C 13 32.227 0.001 . . . . . . 781 P CB . 16053 1 14 . 1 1 2 2 PRO CD C 13 49.608 0.001 . . . . . . 781 P CD . 16053 1 15 . 1 1 2 2 PRO CG C 13 27.050 0.000 . . . . . . 781 P CG . 16053 1 16 . 1 1 3 3 GLY H H 1 8.554 0.000 . . . . . . 782 G HN . 16053 1 17 . 1 1 3 3 GLY HA2 H 1 3.916 0.000 . . . . . . 782 G HA1 . 16053 1 18 . 1 1 3 3 GLY HA3 H 1 3.969 0.000 . . . . . . 782 G HA2 . 16053 1 19 . 1 1 3 3 GLY C C 13 174.000 0.000 . . . . . . 782 G C . 16053 1 20 . 1 1 3 3 GLY CA C 13 45.263 0.001 . . . . . . 782 G CA . 16053 1 21 . 1 1 3 3 GLY N N 15 109.287 0.000 . . . . . . 782 G N . 16053 1 22 . 1 1 4 4 THR H H 1 7.845 0.000 . . . . . . 783 T HN . 16053 1 23 . 1 1 4 4 THR HA H 1 4.295 0.000 . . . . . . 783 T HA . 16053 1 24 . 1 1 4 4 THR HB H 1 4.093 0.000 . . . . . . 783 T HB . 16053 1 25 . 1 1 4 4 THR HG21 H 1 1.013 0.000 . . . . . . 783 T QG2 . 16053 1 26 . 1 1 4 4 THR HG22 H 1 1.013 0.000 . . . . . . 783 T QG2 . 16053 1 27 . 1 1 4 4 THR HG23 H 1 1.013 0.000 . . . . . . 783 T QG2 . 16053 1 28 . 1 1 4 4 THR C C 13 174.359 0.000 . . . . . . 783 T C . 16053 1 29 . 1 1 4 4 THR CA C 13 61.540 0.000 . . . . . . 783 T CA . 16053 1 30 . 1 1 4 4 THR CB C 13 69.845 0.000 . . . . . . 783 T CB . 16053 1 31 . 1 1 4 4 THR CG2 C 13 21.352 0.000 . . . . . . 783 T CG2 . 16053 1 32 . 1 1 4 4 THR N N 15 112.799 0.000 . . . . . . 783 T N . 16053 1 33 . 1 1 5 5 PHE H H 1 8.255 0.000 . . . . . . 784 F HN . 16053 1 34 . 1 1 5 5 PHE HA H 1 4.695 0.000 . . . . . . 784 F HA . 16053 1 35 . 1 1 5 5 PHE HB2 H 1 2.912 0.000 . . . . . . 784 F HB2 . 16053 1 36 . 1 1 5 5 PHE HB3 H 1 3.150 0.000 . . . . . . 784 F HB3 . 16053 1 37 . 1 1 5 5 PHE HD1 H 1 7.194 0.002 . . . . . . 784 F QD . 16053 1 38 . 1 1 5 5 PHE HD2 H 1 7.194 0.002 . . . . . . 784 F QD . 16053 1 39 . 1 1 5 5 PHE HE1 H 1 7.343 0.001 . . . . . . 784 F QE . 16053 1 40 . 1 1 5 5 PHE HE2 H 1 7.343 0.001 . . . . . . 784 F QE . 16053 1 41 . 1 1 5 5 PHE HZ H 1 7.316 0.000 . . . . . . 784 F HZ . 16053 1 42 . 1 1 5 5 PHE C C 13 175.980 0.000 . . . . . . 784 F C . 16053 1 43 . 1 1 5 5 PHE CA C 13 57.758 0.000 . . . . . . 784 F CA . 16053 1 44 . 1 1 5 5 PHE CB C 13 40.050 0.012 . . . . . . 784 F CB . 16053 1 45 . 1 1 5 5 PHE CD1 C 13 131.854 0.000 . . . . . . 784 F CD1 . 16053 1 46 . 1 1 5 5 PHE CE1 C 13 131.492 0.000 . . . . . . 784 F CE1 . 16053 1 47 . 1 1 5 5 PHE CZ C 13 129.777 0.000 . . . . . . 784 F CZ . 16053 1 48 . 1 1 5 5 PHE N N 15 121.953 0.000 . . . . . . 784 F N . 16053 1 49 . 1 1 6 6 GLY H H 1 8.563 0.000 . . . . . . 785 G HN . 16053 1 50 . 1 1 6 6 GLY HA2 H 1 4.110 0.000 . . . . . . 785 G QA . 16053 1 51 . 1 1 6 6 GLY HA3 H 1 4.110 0.000 . . . . . . 785 G QA . 16053 1 52 . 1 1 6 6 GLY C C 13 173.544 0.000 . . . . . . 785 G C . 16053 1 53 . 1 1 6 6 GLY CA C 13 45.064 0.000 . . . . . . 785 G CA . 16053 1 54 . 1 1 6 6 GLY N N 15 110.238 0.000 . . . . . . 785 G N . 16053 1 55 . 1 1 7 7 THR H H 1 8.174 0.000 . . . . . . 786 T HN . 16053 1 56 . 1 1 7 7 THR HA H 1 5.658 0.000 . . . . . . 786 T HA . 16053 1 57 . 1 1 7 7 THR HB H 1 4.215 0.000 . . . . . . 786 T HB . 16053 1 58 . 1 1 7 7 THR HG21 H 1 1.177 0.000 . . . . . . 786 T QG2 . 16053 1 59 . 1 1 7 7 THR HG22 H 1 1.177 0.000 . . . . . . 786 T QG2 . 16053 1 60 . 1 1 7 7 THR HG23 H 1 1.177 0.000 . . . . . . 786 T QG2 . 16053 1 61 . 1 1 7 7 THR C C 13 173.956 0.000 . . . . . . 786 T C . 16053 1 62 . 1 1 7 7 THR CA C 13 59.836 0.000 . . . . . . 786 T CA . 16053 1 63 . 1 1 7 7 THR CB C 13 73.159 0.000 . . . . . . 786 T CB . 16053 1 64 . 1 1 7 7 THR CG2 C 13 21.897 0.000 . . . . . . 786 T CG2 . 16053 1 65 . 1 1 7 7 THR N N 15 110.599 0.000 . . . . . . 786 T N . 16053 1 66 . 1 1 8 8 ALA H H 1 9.041 0.000 . . . . . . 787 A HN . 16053 1 67 . 1 1 8 8 ALA HA H 1 5.054 0.000 . . . . . . 787 A HA . 16053 1 68 . 1 1 8 8 ALA HB1 H 1 1.320 0.000 . . . . . . 787 A QB . 16053 1 69 . 1 1 8 8 ALA HB2 H 1 1.320 0.000 . . . . . . 787 A QB . 16053 1 70 . 1 1 8 8 ALA HB3 H 1 1.320 0.000 . . . . . . 787 A QB . 16053 1 71 . 1 1 8 8 ALA C C 13 173.736 0.000 . . . . . . 787 A C . 16053 1 72 . 1 1 8 8 ALA CA C 13 50.714 0.000 . . . . . . 787 A CA . 16053 1 73 . 1 1 8 8 ALA CB C 13 23.687 0.000 . . . . . . 787 A CB . 16053 1 74 . 1 1 8 8 ALA N N 15 121.105 0.000 . . . . . . 787 A N . 16053 1 75 . 1 1 9 9 LYS H H 1 8.422 0.000 . . . . . . 788 K HN . 16053 1 76 . 1 1 9 9 LYS HA H 1 5.350 0.000 . . . . . . 788 K HA . 16053 1 77 . 1 1 9 9 LYS HB2 H 1 0.971 0.000 . . . . . . 788 K HB2 . 16053 1 78 . 1 1 9 9 LYS HB3 H 1 1.477 0.000 . . . . . . 788 K HB3 . 16053 1 79 . 1 1 9 9 LYS HD2 H 1 1.524 0.000 . . . . . . 788 K QD . 16053 1 80 . 1 1 9 9 LYS HD3 H 1 1.524 0.000 . . . . . . 788 K QD . 16053 1 81 . 1 1 9 9 LYS HE2 H 1 2.859 0.000 . . . . . . 788 K HE2 . 16053 1 82 . 1 1 9 9 LYS HE3 H 1 2.893 0.000 . . . . . . 788 K HE3 . 16053 1 83 . 1 1 9 9 LYS HG2 H 1 1.095 0.000 . . . . . . 788 K QG . 16053 1 84 . 1 1 9 9 LYS HG3 H 1 1.095 0.000 . . . . . . 788 K QG . 16053 1 85 . 1 1 9 9 LYS C C 13 177.360 0.000 . . . . . . 788 K C . 16053 1 86 . 1 1 9 9 LYS CA C 13 53.698 0.000 . . . . . . 788 K CA . 16053 1 87 . 1 1 9 9 LYS CB C 13 35.187 0.001 . . . . . . 788 K CB . 16053 1 88 . 1 1 9 9 LYS CD C 13 29.623 0.000 . . . . . . 788 K CD . 16053 1 89 . 1 1 9 9 LYS CE C 13 41.736 0.003 . . . . . . 788 K CE . 16053 1 90 . 1 1 9 9 LYS CG C 13 24.328 0.000 . . . . . . 788 K CG . 16053 1 91 . 1 1 9 9 LYS N N 15 120.521 0.000 . . . . . . 788 K N . 16053 1 92 . 1 1 10 10 ALA H H 1 9.355 0.000 . . . . . . 789 A HN . 16053 1 93 . 1 1 10 10 ALA HA H 1 4.440 0.000 . . . . . . 789 A HA . 16053 1 94 . 1 1 10 10 ALA HB1 H 1 1.489 0.000 . . . . . . 789 A QB . 16053 1 95 . 1 1 10 10 ALA HB2 H 1 1.489 0.000 . . . . . . 789 A QB . 16053 1 96 . 1 1 10 10 ALA HB3 H 1 1.489 0.000 . . . . . . 789 A QB . 16053 1 97 . 1 1 10 10 ALA C C 13 177.880 0.000 . . . . . . 789 A C . 16053 1 98 . 1 1 10 10 ALA CA C 13 53.135 0.000 . . . . . . 789 A CA . 16053 1 99 . 1 1 10 10 ALA CB C 13 19.048 0.000 . . . . . . 789 A CB . 16053 1 100 . 1 1 10 10 ALA N N 15 129.098 0.000 . . . . . . 789 A N . 16053 1 101 . 1 1 11 11 ARG H H 1 9.473 0.000 . . . . . . 790 R HN . 16053 1 102 . 1 1 11 11 ARG HA H 1 4.165 0.000 . . . . . . 790 R HA . 16053 1 103 . 1 1 11 11 ARG HB2 H 1 1.061 0.000 . . . . . . 790 R HB2 . 16053 1 104 . 1 1 11 11 ARG HB3 H 1 1.168 0.000 . . . . . . 790 R HB3 . 16053 1 105 . 1 1 11 11 ARG HD2 H 1 2.857 0.000 . . . . . . 790 R QD . 16053 1 106 . 1 1 11 11 ARG HD3 H 1 2.857 0.000 . . . . . . 790 R QD . 16053 1 107 . 1 1 11 11 ARG HE H 1 6.808 0.000 . . . . . . 790 R HE . 16053 1 108 . 1 1 11 11 ARG HG2 H 1 1.060 0.000 . . . . . . 790 R HG2 . 16053 1 109 . 1 1 11 11 ARG HG3 H 1 1.170 0.000 . . . . . . 790 R HG3 . 16053 1 110 . 1 1 11 11 ARG CA C 13 55.972 0.000 . . . . . . 790 R CA . 16053 1 111 . 1 1 11 11 ARG CB C 13 31.556 0.001 . . . . . . 790 R CB . 16053 1 112 . 1 1 11 11 ARG CD C 13 43.263 0.000 . . . . . . 790 R CD . 16053 1 113 . 1 1 11 11 ARG CG C 13 26.624 0.001 . . . . . . 790 R CG . 16053 1 114 . 1 1 11 11 ARG CZ C 13 175.582 0.000 . . . . . . 790 R CZ . 16053 1 115 . 1 1 11 11 ARG N N 15 125.155 0.000 . . . . . . 790 R N . 16053 1 116 . 1 1 11 11 ARG NE N 15 83.444 0.000 . . . . . . 790 R NE . 16053 1 117 . 1 1 12 12 TYR H H 1 7.107 0.000 . . . . . . 791 Y HN . 16053 1 118 . 1 1 12 12 TYR HA H 1 4.870 0.000 . . . . . . 791 Y HA . 16053 1 119 . 1 1 12 12 TYR HB2 H 1 2.380 0.000 . . . . . . 791 Y HB2 . 16053 1 120 . 1 1 12 12 TYR HB3 H 1 3.184 0.000 . . . . . . 791 Y HB3 . 16053 1 121 . 1 1 12 12 TYR HD1 H 1 6.699 0.003 . . . . . . 791 Y QD . 16053 1 122 . 1 1 12 12 TYR HD2 H 1 6.699 0.003 . . . . . . 791 Y QD . 16053 1 123 . 1 1 12 12 TYR HE1 H 1 6.603 0.000 . . . . . . 791 Y QE . 16053 1 124 . 1 1 12 12 TYR HE2 H 1 6.603 0.000 . . . . . . 791 Y QE . 16053 1 125 . 1 1 12 12 TYR C C 13 173.289 0.000 . . . . . . 791 Y C . 16053 1 126 . 1 1 12 12 TYR CA C 13 53.919 0.000 . . . . . . 791 Y CA . 16053 1 127 . 1 1 12 12 TYR CB C 13 42.543 0.010 . . . . . . 791 Y CB . 16053 1 128 . 1 1 12 12 TYR CD1 C 13 133.666 0.000 . . . . . . 791 Y CD1 . 16053 1 129 . 1 1 12 12 TYR CE1 C 13 117.480 0.000 . . . . . . 791 Y CE1 . 16053 1 130 . 1 1 12 12 TYR N N 15 113.691 0.000 . . . . . . 791 Y N . 16053 1 131 . 1 1 13 13 ASP H H 1 8.350 0.000 . . . . . . 792 D HN . 16053 1 132 . 1 1 13 13 ASP HA H 1 4.658 0.000 . . . . . . 792 D HA . 16053 1 133 . 1 1 13 13 ASP HB2 H 1 2.650 0.000 . . . . . . 792 D HB2 . 16053 1 134 . 1 1 13 13 ASP HB3 H 1 2.748 0.000 . . . . . . 792 D HB3 . 16053 1 135 . 1 1 13 13 ASP C C 13 176.313 0.000 . . . . . . 792 D C . 16053 1 136 . 1 1 13 13 ASP CA C 13 54.193 0.000 . . . . . . 792 D CA . 16053 1 137 . 1 1 13 13 ASP CB C 13 41.393 0.007 . . . . . . 792 D CB . 16053 1 138 . 1 1 13 13 ASP N N 15 117.490 0.000 . . . . . . 792 D N . 16053 1 139 . 1 1 14 14 PHE H H 1 9.123 0.000 . . . . . . 793 F HN . 16053 1 140 . 1 1 14 14 PHE HA H 1 4.925 0.000 . . . . . . 793 F HA . 16053 1 141 . 1 1 14 14 PHE HB2 H 1 2.653 0.000 . . . . . . 793 F HB2 . 16053 1 142 . 1 1 14 14 PHE HB3 H 1 3.273 0.000 . . . . . . 793 F HB3 . 16053 1 143 . 1 1 14 14 PHE HD1 H 1 7.414 0.003 . . . . . . 793 F QD . 16053 1 144 . 1 1 14 14 PHE HD2 H 1 7.414 0.003 . . . . . . 793 F QD . 16053 1 145 . 1 1 14 14 PHE HE1 H 1 7.412 0.000 . . . . . . 793 F QE . 16053 1 146 . 1 1 14 14 PHE HE2 H 1 7.412 0.000 . . . . . . 793 F QE . 16053 1 147 . 1 1 14 14 PHE HZ H 1 7.682 0.000 . . . . . . 793 F HZ . 16053 1 148 . 1 1 14 14 PHE C C 13 173.636 0.000 . . . . . . 793 F C . 16053 1 149 . 1 1 14 14 PHE CA C 13 57.426 0.000 . . . . . . 793 F CA . 16053 1 150 . 1 1 14 14 PHE CB C 13 43.201 0.058 . . . . . . 793 F CB . 16053 1 151 . 1 1 14 14 PHE CD1 C 13 132.440 0.000 . . . . . . 793 F CD1 . 16053 1 152 . 1 1 14 14 PHE CE1 C 13 131.194 0.000 . . . . . . 793 F CE1 . 16053 1 153 . 1 1 14 14 PHE CZ C 13 130.980 0.000 . . . . . . 793 F CZ . 16053 1 154 . 1 1 14 14 PHE N N 15 120.717 0.000 . . . . . . 793 F N . 16053 1 155 . 1 1 15 15 CYS H H 1 8.172 0.000 . . . . . . 794 C HN . 16053 1 156 . 1 1 15 15 CYS HA H 1 4.447 0.000 . . . . . . 794 C HA . 16053 1 157 . 1 1 15 15 CYS HB2 H 1 2.574 0.000 . . . . . . 794 C HB2 . 16053 1 158 . 1 1 15 15 CYS HB3 H 1 2.717 0.000 . . . . . . 794 C HB3 . 16053 1 159 . 1 1 15 15 CYS C C 13 172.334 0.000 . . . . . . 794 C C . 16053 1 160 . 1 1 15 15 CYS CA C 13 57.113 0.000 . . . . . . 794 C CA . 16053 1 161 . 1 1 15 15 CYS CB C 13 27.197 0.001 . . . . . . 794 C CB . 16053 1 162 . 1 1 15 15 CYS N N 15 128.333 0.000 . . . . . . 794 C N . 16053 1 163 . 1 1 16 16 ALA H H 1 8.173 0.000 . . . . . . 795 A HN . 16053 1 164 . 1 1 16 16 ALA HA H 1 4.065 0.000 . . . . . . 795 A HA . 16053 1 165 . 1 1 16 16 ALA HB1 H 1 1.451 0.000 . . . . . . 795 A QB . 16053 1 166 . 1 1 16 16 ALA HB2 H 1 1.451 0.000 . . . . . . 795 A QB . 16053 1 167 . 1 1 16 16 ALA HB3 H 1 1.451 0.000 . . . . . . 795 A QB . 16053 1 168 . 1 1 16 16 ALA C C 13 178.695 0.000 . . . . . . 795 A C . 16053 1 169 . 1 1 16 16 ALA CA C 13 52.999 0.000 . . . . . . 795 A CA . 16053 1 170 . 1 1 16 16 ALA CB C 13 20.941 0.000 . . . . . . 795 A CB . 16053 1 171 . 1 1 16 16 ALA N N 15 128.660 0.000 . . . . . . 795 A N . 16053 1 172 . 1 1 17 17 ARG H H 1 9.445 0.000 . . . . . . 796 R HN . 16053 1 173 . 1 1 17 17 ARG HA H 1 4.321 0.000 . . . . . . 796 R HA . 16053 1 174 . 1 1 17 17 ARG HB2 H 1 1.954 0.000 . . . . . . 796 R QB . 16053 1 175 . 1 1 17 17 ARG HB3 H 1 1.954 0.000 . . . . . . 796 R QB . 16053 1 176 . 1 1 17 17 ARG HD2 H 1 3.313 0.000 . . . . . . 796 R HD2 . 16053 1 177 . 1 1 17 17 ARG HD3 H 1 3.467 0.000 . . . . . . 796 R HD3 . 16053 1 178 . 1 1 17 17 ARG HG2 H 1 1.826 0.000 . . . . . . 796 R QG . 16053 1 179 . 1 1 17 17 ARG HG3 H 1 1.826 0.000 . . . . . . 796 R QG . 16053 1 180 . 1 1 17 17 ARG C C 13 176.059 0.000 . . . . . . 796 R C . 16053 1 181 . 1 1 17 17 ARG CA C 13 57.161 0.000 . . . . . . 796 R CA . 16053 1 182 . 1 1 17 17 ARG CB C 13 30.066 0.000 . . . . . . 796 R CB . 16053 1 183 . 1 1 17 17 ARG CD C 13 42.797 0.003 . . . . . . 796 R CD . 16053 1 184 . 1 1 17 17 ARG CG C 13 27.331 0.000 . . . . . . 796 R CG . 16053 1 185 . 1 1 17 17 ARG N N 15 121.568 0.000 . . . . . . 796 R N . 16053 1 186 . 1 1 18 18 ASP H H 1 7.567 0.000 . . . . . . 797 D HN . 16053 1 187 . 1 1 18 18 ASP HA H 1 4.680 0.000 . . . . . . 797 D HA . 16053 1 188 . 1 1 18 18 ASP HB2 H 1 2.703 0.000 . . . . . . 797 D HB2 . 16053 1 189 . 1 1 18 18 ASP HB3 H 1 3.024 0.000 . . . . . . 797 D HB3 . 16053 1 190 . 1 1 18 18 ASP C C 13 176.677 0.000 . . . . . . 797 D C . 16053 1 191 . 1 1 18 18 ASP CA C 13 52.873 0.000 . . . . . . 797 D CA . 16053 1 192 . 1 1 18 18 ASP CB C 13 43.308 0.000 . . . . . . 797 D CB . 16053 1 193 . 1 1 18 18 ASP N N 15 115.017 0.000 . . . . . . 797 D N . 16053 1 194 . 1 1 19 19 ARG H H 1 8.506 0.000 . . . . . . 798 R HN . 16053 1 195 . 1 1 19 19 ARG HA H 1 4.440 0.000 . . . . . . 798 R HA . 16053 1 196 . 1 1 19 19 ARG HB2 H 1 2.009 0.000 . . . . . . 798 R HB2 . 16053 1 197 . 1 1 19 19 ARG HB3 H 1 2.046 0.000 . . . . . . 798 R HB3 . 16053 1 198 . 1 1 19 19 ARG HD2 H 1 3.304 0.000 . . . . . . 798 R QD . 16053 1 199 . 1 1 19 19 ARG HD3 H 1 3.304 0.000 . . . . . . 798 R QD . 16053 1 200 . 1 1 19 19 ARG HG2 H 1 1.805 0.000 . . . . . . 798 R QG . 16053 1 201 . 1 1 19 19 ARG HG3 H 1 1.805 0.000 . . . . . . 798 R QG . 16053 1 202 . 1 1 19 19 ARG C C 13 176.578 0.000 . . . . . . 798 R C . 16053 1 203 . 1 1 19 19 ARG CA C 13 58.186 0.000 . . . . . . 798 R CA . 16053 1 204 . 1 1 19 19 ARG CB C 13 29.891 0.003 . . . . . . 798 R CB . 16053 1 205 . 1 1 19 19 ARG CD C 13 43.378 0.000 . . . . . . 798 R CD . 16053 1 206 . 1 1 19 19 ARG CG C 13 27.043 0.000 . . . . . . 798 R CG . 16053 1 207 . 1 1 19 19 ARG N N 15 117.536 0.000 . . . . . . 798 R N . 16053 1 208 . 1 1 20 20 SER H H 1 9.056 0.000 . . . . . . 799 S HN . 16053 1 209 . 1 1 20 20 SER HA H 1 4.668 0.000 . . . . . . 799 S HA . 16053 1 210 . 1 1 20 20 SER HB2 H 1 4.028 0.000 . . . . . . 799 S HB2 . 16053 1 211 . 1 1 20 20 SER HB3 H 1 4.256 0.000 . . . . . . 799 S HB3 . 16053 1 212 . 1 1 20 20 SER C C 13 174.684 0.000 . . . . . . 799 S C . 16053 1 213 . 1 1 20 20 SER CA C 13 59.898 0.000 . . . . . . 799 S CA . 16053 1 214 . 1 1 20 20 SER CB C 13 64.243 0.000 . . . . . . 799 S CB . 16053 1 215 . 1 1 20 20 SER N N 15 116.151 0.000 . . . . . . 799 S N . 16053 1 216 . 1 1 21 21 GLU H H 1 7.905 0.000 . . . . . . 800 E HN . 16053 1 217 . 1 1 21 21 GLU HA H 1 5.601 0.000 . . . . . . 800 E HA . 16053 1 218 . 1 1 21 21 GLU HB2 H 1 2.405 0.000 . . . . . . 800 E HB2 . 16053 1 219 . 1 1 21 21 GLU HB3 H 1 2.581 0.000 . . . . . . 800 E HB3 . 16053 1 220 . 1 1 21 21 GLU HG2 H 1 2.482 0.000 . . . . . . 800 E HG2 . 16053 1 221 . 1 1 21 21 GLU HG3 H 1 2.602 0.000 . . . . . . 800 E HG3 . 16053 1 222 . 1 1 21 21 GLU C C 13 174.551 0.000 . . . . . . 800 E C . 16053 1 223 . 1 1 21 21 GLU CA C 13 55.287 0.000 . . . . . . 800 E CA . 16053 1 224 . 1 1 21 21 GLU CB C 13 33.377 0.008 . . . . . . 800 E CB . 16053 1 225 . 1 1 21 21 GLU CG C 13 36.889 0.004 . . . . . . 800 E CG . 16053 1 226 . 1 1 21 21 GLU N N 15 122.743 0.000 . . . . . . 800 E N . 16053 1 227 . 1 1 22 22 LEU H H 1 8.922 0.000 . . . . . . 801 L HN . 16053 1 228 . 1 1 22 22 LEU HA H 1 4.651 0.000 . . . . . . 801 L HA . 16053 1 229 . 1 1 22 22 LEU HB2 H 1 0.902 0.000 . . . . . . 801 L HB2 . 16053 1 230 . 1 1 22 22 LEU HB3 H 1 1.918 0.000 . . . . . . 801 L HB3 . 16053 1 231 . 1 1 22 22 LEU HD11 H 1 0.698 0.000 . . . . . . 801 L QD1 . 16053 1 232 . 1 1 22 22 LEU HD12 H 1 0.698 0.000 . . . . . . 801 L QD1 . 16053 1 233 . 1 1 22 22 LEU HD13 H 1 0.698 0.000 . . . . . . 801 L QD1 . 16053 1 234 . 1 1 22 22 LEU HD21 H 1 0.828 0.000 . . . . . . 801 L QD2 . 16053 1 235 . 1 1 22 22 LEU HD22 H 1 0.828 0.000 . . . . . . 801 L QD2 . 16053 1 236 . 1 1 22 22 LEU HD23 H 1 0.828 0.000 . . . . . . 801 L QD2 . 16053 1 237 . 1 1 22 22 LEU HG H 1 1.491 0.000 . . . . . . 801 L HG . 16053 1 238 . 1 1 22 22 LEU C C 13 174.458 0.000 . . . . . . 801 L C . 16053 1 239 . 1 1 22 22 LEU CA C 13 52.892 0.000 . . . . . . 801 L CA . 16053 1 240 . 1 1 22 22 LEU CB C 13 46.032 0.003 . . . . . . 801 L CB . 16053 1 241 . 1 1 22 22 LEU CD1 C 13 25.313 0.000 . . . . . . 801 L CD1 . 16053 1 242 . 1 1 22 22 LEU CD2 C 13 24.070 0.000 . . . . . . 801 L CD2 . 16053 1 243 . 1 1 22 22 LEU CG C 13 26.246 0.000 . . . . . . 801 L CG . 16053 1 244 . 1 1 22 22 LEU N N 15 125.029 0.000 . . . . . . 801 L N . 16053 1 245 . 1 1 23 23 SER H H 1 8.201 0.000 . . . . . . 802 S HN . 16053 1 246 . 1 1 23 23 SER HA H 1 4.821 0.000 . . . . . . 802 S HA . 16053 1 247 . 1 1 23 23 SER HB2 H 1 3.849 0.000 . . . . . . 802 S HB2 . 16053 1 248 . 1 1 23 23 SER HB3 H 1 4.092 0.000 . . . . . . 802 S HB3 . 16053 1 249 . 1 1 23 23 SER C C 13 174.355 0.000 . . . . . . 802 S C . 16053 1 250 . 1 1 23 23 SER CA C 13 59.773 0.000 . . . . . . 802 S CA . 16053 1 251 . 1 1 23 23 SER CB C 13 63.867 0.003 . . . . . . 802 S CB . 16053 1 252 . 1 1 23 23 SER N N 15 119.231 0.000 . . . . . . 802 S N . 16053 1 253 . 1 1 24 24 LEU H H 1 9.611 0.000 . . . . . . 803 L HN . 16053 1 254 . 1 1 24 24 LEU HA H 1 4.750 0.000 . . . . . . 803 L HA . 16053 1 255 . 1 1 24 24 LEU HB2 H 1 1.272 0.000 . . . . . . 803 L HB2 . 16053 1 256 . 1 1 24 24 LEU HB3 H 1 2.038 0.000 . . . . . . 803 L HB3 . 16053 1 257 . 1 1 24 24 LEU HD11 H 1 0.472 0.000 . . . . . . 803 L QD1 . 16053 1 258 . 1 1 24 24 LEU HD12 H 1 0.472 0.000 . . . . . . 803 L QD1 . 16053 1 259 . 1 1 24 24 LEU HD13 H 1 0.472 0.000 . . . . . . 803 L QD1 . 16053 1 260 . 1 1 24 24 LEU HD21 H 1 0.630 0.000 . . . . . . 803 L QD2 . 16053 1 261 . 1 1 24 24 LEU HD22 H 1 0.630 0.000 . . . . . . 803 L QD2 . 16053 1 262 . 1 1 24 24 LEU HD23 H 1 0.630 0.000 . . . . . . 803 L QD2 . 16053 1 263 . 1 1 24 24 LEU HG H 1 2.053 0.000 . . . . . . 803 L HG . 16053 1 264 . 1 1 24 24 LEU C C 13 176.546 0.000 . . . . . . 803 L C . 16053 1 265 . 1 1 24 24 LEU CA C 13 53.526 0.000 . . . . . . 803 L CA . 16053 1 266 . 1 1 24 24 LEU CB C 13 46.308 0.001 . . . . . . 803 L CB . 16053 1 267 . 1 1 24 24 LEU CD1 C 13 23.772 0.000 . . . . . . 803 L CD1 . 16053 1 268 . 1 1 24 24 LEU CD2 C 13 25.173 0.000 . . . . . . 803 L CD2 . 16053 1 269 . 1 1 24 24 LEU CG C 13 26.393 0.000 . . . . . . 803 L CG . 16053 1 270 . 1 1 24 24 LEU N N 15 121.839 0.000 . . . . . . 803 L N . 16053 1 271 . 1 1 25 25 LYS H H 1 9.008 0.000 . . . . . . 804 K HN . 16053 1 272 . 1 1 25 25 LYS HA H 1 4.923 0.000 . . . . . . 804 K HA . 16053 1 273 . 1 1 25 25 LYS HB2 H 1 1.731 0.000 . . . . . . 804 K QB . 16053 1 274 . 1 1 25 25 LYS HB3 H 1 1.731 0.000 . . . . . . 804 K QB . 16053 1 275 . 1 1 25 25 LYS HD2 H 1 1.733 0.000 . . . . . . 804 K QD . 16053 1 276 . 1 1 25 25 LYS HD3 H 1 1.733 0.000 . . . . . . 804 K QD . 16053 1 277 . 1 1 25 25 LYS HE2 H 1 3.038 0.000 . . . . . . 804 K HE2 . 16053 1 278 . 1 1 25 25 LYS HE3 H 1 3.073 0.000 . . . . . . 804 K HE3 . 16053 1 279 . 1 1 25 25 LYS HG2 H 1 1.460 0.000 . . . . . . 804 K QG . 16053 1 280 . 1 1 25 25 LYS HG3 H 1 1.460 0.000 . . . . . . 804 K QG . 16053 1 281 . 1 1 25 25 LYS C C 13 175.584 0.000 . . . . . . 804 K C . 16053 1 282 . 1 1 25 25 LYS CA C 13 53.351 0.000 . . . . . . 804 K CA . 16053 1 283 . 1 1 25 25 LYS CB C 13 34.030 0.000 . . . . . . 804 K CB . 16053 1 284 . 1 1 25 25 LYS CD C 13 28.576 0.000 . . . . . . 804 K CD . 16053 1 285 . 1 1 25 25 LYS CE C 13 42.135 0.002 . . . . . . 804 K CE . 16053 1 286 . 1 1 25 25 LYS CG C 13 24.313 0.000 . . . . . . 804 K CG . 16053 1 287 . 1 1 25 25 LYS N N 15 124.811 0.000 . . . . . . 804 K N . 16053 1 288 . 1 1 26 26 GLU H H 1 8.698 0.000 . . . . . . 805 E HN . 16053 1 289 . 1 1 26 26 GLU HA H 1 3.181 0.000 . . . . . . 805 E HA . 16053 1 290 . 1 1 26 26 GLU HB2 H 1 1.871 0.000 . . . . . . 805 E HB2 . 16053 1 291 . 1 1 26 26 GLU HB3 H 1 1.740 0.000 . . . . . . 805 E HB3 . 16053 1 292 . 1 1 26 26 GLU HG2 H 1 2.201 0.000 . . . . . . 805 E HG2 . 16053 1 293 . 1 1 26 26 GLU HG3 H 1 1.958 0.000 . . . . . . 805 E HG3 . 16053 1 294 . 1 1 26 26 GLU C C 13 176.933 0.000 . . . . . . 805 E C . 16053 1 295 . 1 1 26 26 GLU CA C 13 58.672 0.000 . . . . . . 805 E CA . 16053 1 296 . 1 1 26 26 GLU CB C 13 29.481 0.007 . . . . . . 805 E CB . 16053 1 297 . 1 1 26 26 GLU CG C 13 35.336 0.002 . . . . . . 805 E CG . 16053 1 298 . 1 1 26 26 GLU N N 15 122.202 0.000 . . . . . . 805 E N . 16053 1 299 . 1 1 27 27 GLY H H 1 8.829 0.000 . . . . . . 806 G HN . 16053 1 300 . 1 1 27 27 GLY HA2 H 1 3.371 0.000 . . . . . . 806 G HA1 . 16053 1 301 . 1 1 27 27 GLY HA3 H 1 4.494 0.000 . . . . . . 806 G HA2 . 16053 1 302 . 1 1 27 27 GLY C C 13 174.352 0.000 . . . . . . 806 G C . 16053 1 303 . 1 1 27 27 GLY CA C 13 44.865 0.002 . . . . . . 806 G CA . 16053 1 304 . 1 1 27 27 GLY N N 15 114.801 0.000 . . . . . . 806 G N . 16053 1 305 . 1 1 28 28 ASP H H 1 8.568 0.000 . . . . . . 807 D HN . 16053 1 306 . 1 1 28 28 ASP HA H 1 4.414 0.000 . . . . . . 807 D HA . 16053 1 307 . 1 1 28 28 ASP HB2 H 1 2.633 0.000 . . . . . . 807 D HB2 . 16053 1 308 . 1 1 28 28 ASP HB3 H 1 2.349 0.000 . . . . . . 807 D HB3 . 16053 1 309 . 1 1 28 28 ASP C C 13 175.229 0.000 . . . . . . 807 D C . 16053 1 310 . 1 1 28 28 ASP CA C 13 55.893 0.000 . . . . . . 807 D CA . 16053 1 311 . 1 1 28 28 ASP CB C 13 42.292 0.003 . . . . . . 807 D CB . 16053 1 312 . 1 1 28 28 ASP N N 15 122.174 0.000 . . . . . . 807 D N . 16053 1 313 . 1 1 29 29 ILE H H 1 8.225 0.000 . . . . . . 808 I HN . 16053 1 314 . 1 1 29 29 ILE HA H 1 4.652 0.000 . . . . . . 808 I HA . 16053 1 315 . 1 1 29 29 ILE HB H 1 1.929 0.000 . . . . . . 808 I HB . 16053 1 316 . 1 1 29 29 ILE HD11 H 1 0.735 0.000 . . . . . . 808 I QD1 . 16053 1 317 . 1 1 29 29 ILE HD12 H 1 0.735 0.000 . . . . . . 808 I QD1 . 16053 1 318 . 1 1 29 29 ILE HD13 H 1 0.735 0.000 . . . . . . 808 I QD1 . 16053 1 319 . 1 1 29 29 ILE HG12 H 1 1.587 0.000 . . . . . . 808 I HG12 . 16053 1 320 . 1 1 29 29 ILE HG13 H 1 1.310 0.000 . . . . . . 808 I HG13 . 16053 1 321 . 1 1 29 29 ILE HG21 H 1 0.857 0.000 . . . . . . 808 I QG2 . 16053 1 322 . 1 1 29 29 ILE HG22 H 1 0.857 0.000 . . . . . . 808 I QG2 . 16053 1 323 . 1 1 29 29 ILE HG23 H 1 0.857 0.000 . . . . . . 808 I QG2 . 16053 1 324 . 1 1 29 29 ILE C C 13 175.408 0.000 . . . . . . 808 I C . 16053 1 325 . 1 1 29 29 ILE CA C 13 59.505 0.000 . . . . . . 808 I CA . 16053 1 326 . 1 1 29 29 ILE CB C 13 36.768 0.000 . . . . . . 808 I CB . 16053 1 327 . 1 1 29 29 ILE CD1 C 13 10.942 0.000 . . . . . . 808 I CD1 . 16053 1 328 . 1 1 29 29 ILE CG1 C 13 26.870 0.002 . . . . . . 808 I CG1 . 16053 1 329 . 1 1 29 29 ILE CG2 C 13 17.306 0.000 . . . . . . 808 I CG2 . 16053 1 330 . 1 1 29 29 ILE N N 15 120.538 0.000 . . . . . . 808 I N . 16053 1 331 . 1 1 30 30 ILE H H 1 9.124 0.000 . . . . . . 809 I HN . 16053 1 332 . 1 1 30 30 ILE HA H 1 4.134 0.000 . . . . . . 809 I HA . 16053 1 333 . 1 1 30 30 ILE HB H 1 1.398 0.000 . . . . . . 809 I HB . 16053 1 334 . 1 1 30 30 ILE HD11 H 1 0.346 0.000 . . . . . . 809 I QD1 . 16053 1 335 . 1 1 30 30 ILE HD12 H 1 0.346 0.000 . . . . . . 809 I QD1 . 16053 1 336 . 1 1 30 30 ILE HD13 H 1 0.346 0.000 . . . . . . 809 I QD1 . 16053 1 337 . 1 1 30 30 ILE HG12 H 1 1.103 0.000 . . . . . . 809 I HG12 . 16053 1 338 . 1 1 30 30 ILE HG13 H 1 0.625 0.000 . . . . . . 809 I HG13 . 16053 1 339 . 1 1 30 30 ILE HG21 H 1 0.585 0.000 . . . . . . 809 I QG2 . 16053 1 340 . 1 1 30 30 ILE HG22 H 1 0.585 0.000 . . . . . . 809 I QG2 . 16053 1 341 . 1 1 30 30 ILE HG23 H 1 0.585 0.000 . . . . . . 809 I QG2 . 16053 1 342 . 1 1 30 30 ILE C C 13 175.666 0.000 . . . . . . 809 I C . 16053 1 343 . 1 1 30 30 ILE CA C 13 59.778 0.000 . . . . . . 809 I CA . 16053 1 344 . 1 1 30 30 ILE CB C 13 42.072 0.000 . . . . . . 809 I CB . 16053 1 345 . 1 1 30 30 ILE CD1 C 13 16.725 0.000 . . . . . . 809 I CD1 . 16053 1 346 . 1 1 30 30 ILE CG1 C 13 27.805 0.003 . . . . . . 809 I CG1 . 16053 1 347 . 1 1 30 30 ILE CG2 C 13 19.106 0.000 . . . . . . 809 I CG2 . 16053 1 348 . 1 1 30 30 ILE N N 15 127.674 0.000 . . . . . . 809 I N . 16053 1 349 . 1 1 31 31 LYS H H 1 8.491 0.000 . . . . . . 810 K HN . 16053 1 350 . 1 1 31 31 LYS HA H 1 4.575 0.000 . . . . . . 810 K HA . 16053 1 351 . 1 1 31 31 LYS HB2 H 1 1.822 0.000 . . . . . . 810 K HB2 . 16053 1 352 . 1 1 31 31 LYS HB3 H 1 1.890 0.000 . . . . . . 810 K HB3 . 16053 1 353 . 1 1 31 31 LYS HD2 H 1 1.576 0.000 . . . . . . 810 K HD2 . 16053 1 354 . 1 1 31 31 LYS HD3 H 1 1.624 0.000 . . . . . . 810 K HD3 . 16053 1 355 . 1 1 31 31 LYS HE2 H 1 2.836 0.000 . . . . . . 810 K QE . 16053 1 356 . 1 1 31 31 LYS HE3 H 1 2.836 0.000 . . . . . . 810 K QE . 16053 1 357 . 1 1 31 31 LYS HG2 H 1 1.453 0.000 . . . . . . 810 K HG2 . 16053 1 358 . 1 1 31 31 LYS HG3 H 1 1.237 0.000 . . . . . . 810 K HG3 . 16053 1 359 . 1 1 31 31 LYS C C 13 175.766 0.000 . . . . . . 810 K C . 16053 1 360 . 1 1 31 31 LYS CA C 13 55.727 0.000 . . . . . . 810 K CA . 16053 1 361 . 1 1 31 31 LYS CB C 13 33.056 0.004 . . . . . . 810 K CB . 16053 1 362 . 1 1 31 31 LYS CD C 13 29.207 0.002 . . . . . . 810 K CD . 16053 1 363 . 1 1 31 31 LYS CE C 13 41.860 0.000 . . . . . . 810 K CE . 16053 1 364 . 1 1 31 31 LYS CG C 13 24.808 0.009 . . . . . . 810 K CG . 16053 1 365 . 1 1 31 31 LYS N N 15 126.026 0.000 . . . . . . 810 K N . 16053 1 366 . 1 1 32 32 ILE H H 1 8.620 0.000 . . . . . . 811 I HN . 16053 1 367 . 1 1 32 32 ILE HA H 1 4.001 0.000 . . . . . . 811 I HA . 16053 1 368 . 1 1 32 32 ILE HB H 1 1.738 0.000 . . . . . . 811 I HB . 16053 1 369 . 1 1 32 32 ILE HD11 H 1 0.845 0.000 . . . . . . 811 I QD1 . 16053 1 370 . 1 1 32 32 ILE HD12 H 1 0.845 0.000 . . . . . . 811 I QD1 . 16053 1 371 . 1 1 32 32 ILE HD13 H 1 0.845 0.000 . . . . . . 811 I QD1 . 16053 1 372 . 1 1 32 32 ILE HG12 H 1 1.103 0.000 . . . . . . 811 I HG12 . 16053 1 373 . 1 1 32 32 ILE HG13 H 1 1.574 0.000 . . . . . . 811 I HG13 . 16053 1 374 . 1 1 32 32 ILE HG21 H 1 0.390 0.000 . . . . . . 811 I QG2 . 16053 1 375 . 1 1 32 32 ILE HG22 H 1 0.390 0.000 . . . . . . 811 I QG2 . 16053 1 376 . 1 1 32 32 ILE HG23 H 1 0.390 0.000 . . . . . . 811 I QG2 . 16053 1 377 . 1 1 32 32 ILE C C 13 175.180 0.000 . . . . . . 811 I C . 16053 1 378 . 1 1 32 32 ILE CA C 13 61.974 0.000 . . . . . . 811 I CA . 16053 1 379 . 1 1 32 32 ILE CB C 13 36.831 0.000 . . . . . . 811 I CB . 16053 1 380 . 1 1 32 32 ILE CD1 C 13 13.396 0.000 . . . . . . 811 I CD1 . 16053 1 381 . 1 1 32 32 ILE CG1 C 13 27.442 0.004 . . . . . . 811 I CG1 . 16053 1 382 . 1 1 32 32 ILE CG2 C 13 17.949 0.000 . . . . . . 811 I CG2 . 16053 1 383 . 1 1 32 32 ILE N N 15 126.615 0.000 . . . . . . 811 I N . 16053 1 384 . 1 1 33 33 LEU H H 1 9.220 0.000 . . . . . . 812 L HN . 16053 1 385 . 1 1 33 33 LEU HA H 1 4.508 0.000 . . . . . . 812 L HA . 16053 1 386 . 1 1 33 33 LEU HB2 H 1 1.135 0.000 . . . . . . 812 L HB2 . 16053 1 387 . 1 1 33 33 LEU HB3 H 1 1.476 0.000 . . . . . . 812 L HB3 . 16053 1 388 . 1 1 33 33 LEU HD11 H 1 0.759 0.000 . . . . . . 812 L QD1 . 16053 1 389 . 1 1 33 33 LEU HD12 H 1 0.759 0.000 . . . . . . 812 L QD1 . 16053 1 390 . 1 1 33 33 LEU HD13 H 1 0.759 0.000 . . . . . . 812 L QD1 . 16053 1 391 . 1 1 33 33 LEU HD21 H 1 0.745 0.000 . . . . . . 812 L QD2 . 16053 1 392 . 1 1 33 33 LEU HD22 H 1 0.745 0.000 . . . . . . 812 L QD2 . 16053 1 393 . 1 1 33 33 LEU HD23 H 1 0.745 0.000 . . . . . . 812 L QD2 . 16053 1 394 . 1 1 33 33 LEU HG H 1 1.546 0.000 . . . . . . 812 L HG . 16053 1 395 . 1 1 33 33 LEU C C 13 177.221 0.000 . . . . . . 812 L C . 16053 1 396 . 1 1 33 33 LEU CA C 13 55.377 0.000 . . . . . . 812 L CA . 16053 1 397 . 1 1 33 33 LEU CB C 13 43.588 0.000 . . . . . . 812 L CB . 16053 1 398 . 1 1 33 33 LEU CD1 C 13 26.081 0.000 . . . . . . 812 L CD1 . 16053 1 399 . 1 1 33 33 LEU CD2 C 13 22.248 0.000 . . . . . . 812 L CD2 . 16053 1 400 . 1 1 33 33 LEU CG C 13 27.263 0.000 . . . . . . 812 L CG . 16053 1 401 . 1 1 33 33 LEU N N 15 127.109 0.000 . . . . . . 812 L N . 16053 1 402 . 1 1 34 34 ASN H H 1 7.502 0.000 . . . . . . 813 N HN . 16053 1 403 . 1 1 34 34 ASN HA H 1 4.664 0.000 . . . . . . 813 N HA . 16053 1 404 . 1 1 34 34 ASN HB2 H 1 2.614 0.000 . . . . . . 813 N HB2 . 16053 1 405 . 1 1 34 34 ASN HB3 H 1 2.562 0.000 . . . . . . 813 N HB3 . 16053 1 406 . 1 1 34 34 ASN HD21 H 1 6.928 0.001 . . . . . . 813 N HD21 . 16053 1 407 . 1 1 34 34 ASN HD22 H 1 7.611 0.002 . . . . . . 813 N HD22 . 16053 1 408 . 1 1 34 34 ASN C C 13 173.634 0.000 . . . . . . 813 N C . 16053 1 409 . 1 1 34 34 ASN CA C 13 53.768 0.000 . . . . . . 813 N CA . 16053 1 410 . 1 1 34 34 ASN CB C 13 41.507 0.000 . . . . . . 813 N CB . 16053 1 411 . 1 1 34 34 ASN CG C 13 176.319 0.011 . . . . . . 813 N CG . 16053 1 412 . 1 1 34 34 ASN N N 15 113.460 0.000 . . . . . . 813 N N . 16053 1 413 . 1 1 34 34 ASN ND2 N 15 111.779 0.003 . . . . . . 813 N ND2 . 16053 1 414 . 1 1 35 35 LYS H H 1 8.639 0.000 . . . . . . 814 K HN . 16053 1 415 . 1 1 35 35 LYS HA H 1 4.427 0.000 . . . . . . 814 K HA . 16053 1 416 . 1 1 35 35 LYS HB2 H 1 0.888 0.000 . . . . . . 814 K HB2 . 16053 1 417 . 1 1 35 35 LYS HB3 H 1 1.134 0.000 . . . . . . 814 K HB3 . 16053 1 418 . 1 1 35 35 LYS HD2 H 1 1.242 0.000 . . . . . . 814 K HD2 . 16053 1 419 . 1 1 35 35 LYS HD3 H 1 1.585 0.000 . . . . . . 814 K HD3 . 16053 1 420 . 1 1 35 35 LYS HE2 H 1 0.941 0.000 . . . . . . 814 K HE2 . 16053 1 421 . 1 1 35 35 LYS HE3 H 1 2.023 0.000 . . . . . . 814 K HE3 . 16053 1 422 . 1 1 35 35 LYS HG2 H 1 -0.995 0.000 . . . . . . 814 K HG2 . 16053 1 423 . 1 1 35 35 LYS HG3 H 1 0.312 0.000 . . . . . . 814 K HG3 . 16053 1 424 . 1 1 35 35 LYS C C 13 176.245 0.000 . . . . . . 814 K C . 16053 1 425 . 1 1 35 35 LYS CA C 13 56.169 0.000 . . . . . . 814 K CA . 16053 1 426 . 1 1 35 35 LYS CB C 13 30.541 0.002 . . . . . . 814 K CB . 16053 1 427 . 1 1 35 35 LYS CD C 13 34.560 0.001 . . . . . . 814 K CD . 16053 1 428 . 1 1 35 35 LYS CE C 13 41.230 0.001 . . . . . . 814 K CE . 16053 1 429 . 1 1 35 35 LYS CG C 13 24.843 0.007 . . . . . . 814 K CG . 16053 1 430 . 1 1 35 35 LYS N N 15 122.043 0.000 . . . . . . 814 K N . 16053 1 431 . 1 1 36 36 LYS H H 1 8.416 0.000 . . . . . . 815 K HN . 16053 1 432 . 1 1 36 36 LYS HA H 1 4.750 0.000 . . . . . . 815 K HA . 16053 1 433 . 1 1 36 36 LYS HB2 H 1 1.964 0.000 . . . . . . 815 K HB2 . 16053 1 434 . 1 1 36 36 LYS HB3 H 1 2.038 0.000 . . . . . . 815 K HB3 . 16053 1 435 . 1 1 36 36 LYS HD2 H 1 1.727 0.000 . . . . . . 815 K QD . 16053 1 436 . 1 1 36 36 LYS HD3 H 1 1.727 0.000 . . . . . . 815 K QD . 16053 1 437 . 1 1 36 36 LYS HE2 H 1 2.995 0.000 . . . . . . 815 K QE . 16053 1 438 . 1 1 36 36 LYS HE3 H 1 2.995 0.000 . . . . . . 815 K QE . 16053 1 439 . 1 1 36 36 LYS HG2 H 1 1.443 0.000 . . . . . . 815 K HG2 . 16053 1 440 . 1 1 36 36 LYS HG3 H 1 1.548 0.000 . . . . . . 815 K HG3 . 16053 1 441 . 1 1 36 36 LYS C C 13 175.966 0.000 . . . . . . 815 K C . 16053 1 442 . 1 1 36 36 LYS CA C 13 55.779 0.000 . . . . . . 815 K CA . 16053 1 443 . 1 1 36 36 LYS CB C 13 32.547 0.002 . . . . . . 815 K CB . 16053 1 444 . 1 1 36 36 LYS CD C 13 29.177 0.000 . . . . . . 815 K CD . 16053 1 445 . 1 1 36 36 LYS CE C 13 42.127 0.000 . . . . . . 815 K CE . 16053 1 446 . 1 1 36 36 LYS CG C 13 24.968 0.001 . . . . . . 815 K CG . 16053 1 447 . 1 1 36 36 LYS N N 15 122.910 0.000 . . . . . . 815 K N . 16053 1 448 . 1 1 37 37 GLY H H 1 8.124 0.000 . . . . . . 816 G HN . 16053 1 449 . 1 1 37 37 GLY HA2 H 1 3.920 0.000 . . . . . . 816 G HA1 . 16053 1 450 . 1 1 37 37 GLY HA3 H 1 4.039 0.000 . . . . . . 816 G HA2 . 16053 1 451 . 1 1 37 37 GLY C C 13 174.220 0.000 . . . . . . 816 G C . 16053 1 452 . 1 1 37 37 GLY CA C 13 45.490 0.005 . . . . . . 816 G CA . 16053 1 453 . 1 1 37 37 GLY N N 15 109.841 0.000 . . . . . . 816 G N . 16053 1 454 . 1 1 38 38 GLN H H 1 8.354 0.000 . . . . . . 817 Q HN . 16053 1 455 . 1 1 38 38 GLN HA H 1 4.204 0.000 . . . . . . 817 Q HA . 16053 1 456 . 1 1 38 38 GLN HB2 H 1 1.536 0.000 . . . . . . 817 Q HB2 . 16053 1 457 . 1 1 38 38 GLN HB3 H 1 1.662 0.000 . . . . . . 817 Q HB3 . 16053 1 458 . 1 1 38 38 GLN HE21 H 1 6.428 0.001 . . . . . . 817 Q HE21 . 16053 1 459 . 1 1 38 38 GLN HE22 H 1 6.613 0.000 . . . . . . 817 Q HE22 . 16053 1 460 . 1 1 38 38 GLN HG2 H 1 2.026 0.000 . . . . . . 817 Q QG . 16053 1 461 . 1 1 38 38 GLN HG3 H 1 2.026 0.000 . . . . . . 817 Q QG . 16053 1 462 . 1 1 38 38 GLN C C 13 175.741 0.000 . . . . . . 817 Q C . 16053 1 463 . 1 1 38 38 GLN CA C 13 56.365 0.000 . . . . . . 817 Q CA . 16053 1 464 . 1 1 38 38 GLN CB C 13 28.700 0.004 . . . . . . 817 Q CB . 16053 1 465 . 1 1 38 38 GLN CD C 13 179.540 0.008 . . . . . . 817 Q CD . 16053 1 466 . 1 1 38 38 GLN CG C 13 33.359 0.000 . . . . . . 817 Q CG . 16053 1 467 . 1 1 38 38 GLN N N 15 123.319 0.000 . . . . . . 817 Q N . 16053 1 468 . 1 1 38 38 GLN NE2 N 15 110.372 0.000 . . . . . . 817 Q NE2 . 16053 1 469 . 1 1 39 39 GLN H H 1 8.663 0.000 . . . . . . 818 Q HN . 16053 1 470 . 1 1 39 39 GLN HA H 1 4.259 0.000 . . . . . . 818 Q HA . 16053 1 471 . 1 1 39 39 GLN HB2 H 1 2.106 0.000 . . . . . . 818 Q HB2 . 16053 1 472 . 1 1 39 39 GLN HB3 H 1 2.150 0.000 . . . . . . 818 Q HB3 . 16053 1 473 . 1 1 39 39 GLN HE21 H 1 6.906 0.001 . . . . . . 818 Q HE21 . 16053 1 474 . 1 1 39 39 GLN HE22 H 1 7.596 0.001 . . . . . . 818 Q HE22 . 16053 1 475 . 1 1 39 39 GLN HG2 H 1 2.421 0.000 . . . . . . 818 Q QG . 16053 1 476 . 1 1 39 39 GLN HG3 H 1 2.421 0.000 . . . . . . 818 Q QG . 16053 1 477 . 1 1 39 39 GLN C C 13 176.930 0.000 . . . . . . 818 Q C . 16053 1 478 . 1 1 39 39 GLN CA C 13 57.578 0.000 . . . . . . 818 Q CA . 16053 1 479 . 1 1 39 39 GLN CB C 13 28.393 0.006 . . . . . . 818 Q CB . 16053 1 480 . 1 1 39 39 GLN CD C 13 180.439 0.004 . . . . . . 818 Q CD . 16053 1 481 . 1 1 39 39 GLN CG C 13 33.714 0.000 . . . . . . 818 Q CG . 16053 1 482 . 1 1 39 39 GLN N N 15 122.418 0.000 . . . . . . 818 Q N . 16053 1 483 . 1 1 39 39 GLN NE2 N 15 112.194 0.000 . . . . . . 818 Q NE2 . 16053 1 484 . 1 1 40 40 GLY H H 1 8.674 0.000 . . . . . . 819 G HN . 16053 1 485 . 1 1 40 40 GLY HA2 H 1 3.728 0.000 . . . . . . 819 G HA1 . 16053 1 486 . 1 1 40 40 GLY HA3 H 1 4.237 0.000 . . . . . . 819 G HA2 . 16053 1 487 . 1 1 40 40 GLY C C 13 174.310 0.000 . . . . . . 819 G C . 16053 1 488 . 1 1 40 40 GLY CA C 13 45.200 0.005 . . . . . . 819 G CA . 16053 1 489 . 1 1 40 40 GLY N N 15 111.843 0.000 . . . . . . 819 G N . 16053 1 490 . 1 1 41 41 TRP H H 1 8.497 0.000 . . . . . . 820 W HN . 16053 1 491 . 1 1 41 41 TRP HA H 1 4.892 0.000 . . . . . . 820 W HA . 16053 1 492 . 1 1 41 41 TRP HB2 H 1 2.979 0.000 . . . . . . 820 W HB2 . 16053 1 493 . 1 1 41 41 TRP HB3 H 1 3.215 0.000 . . . . . . 820 W HB3 . 16053 1 494 . 1 1 41 41 TRP HD1 H 1 7.160 0.000 . . . . . . 820 W HD1 . 16053 1 495 . 1 1 41 41 TRP HE1 H 1 10.098 0.000 . . . . . . 820 W HE1 . 16053 1 496 . 1 1 41 41 TRP HE3 H 1 6.920 0.000 . . . . . . 820 W HE3 . 16053 1 497 . 1 1 41 41 TRP HH2 H 1 7.225 0.000 . . . . . . 820 W HH2 . 16053 1 498 . 1 1 41 41 TRP HZ2 H 1 7.410 0.000 . . . . . . 820 W HZ2 . 16053 1 499 . 1 1 41 41 TRP HZ3 H 1 7.284 0.000 . . . . . . 820 W HZ3 . 16053 1 500 . 1 1 41 41 TRP C C 13 174.303 0.000 . . . . . . 820 W C . 16053 1 501 . 1 1 41 41 TRP CA C 13 57.295 0.000 . . . . . . 820 W CA . 16053 1 502 . 1 1 41 41 TRP CB C 13 30.909 0.053 . . . . . . 820 W CB . 16053 1 503 . 1 1 41 41 TRP CD1 C 13 126.694 0.000 . . . . . . 820 W CD1 . 16053 1 504 . 1 1 41 41 TRP CE3 C 13 120.910 0.000 . . . . . . 820 W CE3 . 16053 1 505 . 1 1 41 41 TRP CH2 C 13 124.875 0.000 . . . . . . 820 W CH2 . 16053 1 506 . 1 1 41 41 TRP CZ2 C 13 114.410 0.000 . . . . . . 820 W CZ2 . 16053 1 507 . 1 1 41 41 TRP CZ3 C 13 119.474 0.000 . . . . . . 820 W CZ3 . 16053 1 508 . 1 1 41 41 TRP N N 15 122.857 0.000 . . . . . . 820 W N . 16053 1 509 . 1 1 41 41 TRP NE1 N 15 130.060 0.000 . . . . . . 820 W NE1 . 16053 1 510 . 1 1 42 42 TRP H H 1 8.746 0.000 . . . . . . 821 W HN . 16053 1 511 . 1 1 42 42 TRP HA H 1 5.412 0.000 . . . . . . 821 W HA . 16053 1 512 . 1 1 42 42 TRP HB2 H 1 2.308 0.000 . . . . . . 821 W HB2 . 16053 1 513 . 1 1 42 42 TRP HB3 H 1 2.819 0.000 . . . . . . 821 W HB3 . 16053 1 514 . 1 1 42 42 TRP HD1 H 1 7.440 0.000 . . . . . . 821 W HD1 . 16053 1 515 . 1 1 42 42 TRP HE1 H 1 10.177 0.000 . . . . . . 821 W HE1 . 16053 1 516 . 1 1 42 42 TRP HE3 H 1 6.768 0.000 . . . . . . 821 W HE3 . 16053 1 517 . 1 1 42 42 TRP HH2 H 1 7.267 0.000 . . . . . . 821 W HH2 . 16053 1 518 . 1 1 42 42 TRP HZ2 H 1 7.624 0.000 . . . . . . 821 W HZ2 . 16053 1 519 . 1 1 42 42 TRP HZ3 H 1 7.323 0.000 . . . . . . 821 W HZ3 . 16053 1 520 . 1 1 42 42 TRP C C 13 172.688 0.000 . . . . . . 821 W C . 16053 1 521 . 1 1 42 42 TRP CA C 13 52.378 0.000 . . . . . . 821 W CA . 16053 1 522 . 1 1 42 42 TRP CB C 13 34.117 0.006 . . . . . . 821 W CB . 16053 1 523 . 1 1 42 42 TRP CD1 C 13 124.494 0.000 . . . . . . 821 W CD1 . 16053 1 524 . 1 1 42 42 TRP CE3 C 13 121.627 0.000 . . . . . . 821 W CE3 . 16053 1 525 . 1 1 42 42 TRP CH2 C 13 124.696 0.000 . . . . . . 821 W CH2 . 16053 1 526 . 1 1 42 42 TRP CZ2 C 13 114.348 0.000 . . . . . . 821 W CZ2 . 16053 1 527 . 1 1 42 42 TRP CZ3 C 13 119.467 0.000 . . . . . . 821 W CZ3 . 16053 1 528 . 1 1 42 42 TRP N N 15 121.092 0.000 . . . . . . 821 W N . 16053 1 529 . 1 1 42 42 TRP NE1 N 15 127.683 0.000 . . . . . . 821 W NE1 . 16053 1 530 . 1 1 43 43 ARG H H 1 8.601 0.000 . . . . . . 822 R HN . 16053 1 531 . 1 1 43 43 ARG HA H 1 4.540 0.000 . . . . . . 822 R HA . 16053 1 532 . 1 1 43 43 ARG HB2 H 1 -0.766 0.000 . . . . . . 822 R HB2 . 16053 1 533 . 1 1 43 43 ARG HB3 H 1 1.006 0.000 . . . . . . 822 R HB3 . 16053 1 534 . 1 1 43 43 ARG HD2 H 1 2.446 0.000 . . . . . . 822 R HD2 . 16053 1 535 . 1 1 43 43 ARG HD3 H 1 2.589 0.000 . . . . . . 822 R HD3 . 16053 1 536 . 1 1 43 43 ARG HG2 H 1 0.159 0.000 . . . . . . 822 R HG2 . 16053 1 537 . 1 1 43 43 ARG HG3 H 1 0.911 0.000 . . . . . . 822 R HG3 . 16053 1 538 . 1 1 43 43 ARG C C 13 176.754 0.000 . . . . . . 822 R C . 16053 1 539 . 1 1 43 43 ARG CA C 13 53.812 0.000 . . . . . . 822 R CA . 16053 1 540 . 1 1 43 43 ARG CB C 13 31.907 0.002 . . . . . . 822 R CB . 16053 1 541 . 1 1 43 43 ARG CD C 13 43.124 0.004 . . . . . . 822 R CD . 16053 1 542 . 1 1 43 43 ARG CG C 13 28.307 0.001 . . . . . . 822 R CG . 16053 1 543 . 1 1 43 43 ARG N N 15 121.627 0.000 . . . . . . 822 R N . 16053 1 544 . 1 1 44 44 GLY H H 1 9.162 0.000 . . . . . . 823 G HN . 16053 1 545 . 1 1 44 44 GLY HA2 H 1 5.170 0.000 . . . . . . 823 G HA1 . 16053 1 546 . 1 1 44 44 GLY HA3 H 1 3.786 0.000 . . . . . . 823 G HA2 . 16053 1 547 . 1 1 44 44 GLY C C 13 169.129 0.000 . . . . . . 823 G C . 16053 1 548 . 1 1 44 44 GLY CA C 13 45.822 0.008 . . . . . . 823 G CA . 16053 1 549 . 1 1 44 44 GLY N N 15 113.964 0.000 . . . . . . 823 G N . 16053 1 550 . 1 1 45 45 GLU H H 1 8.750 0.000 . . . . . . 824 E HN . 16053 1 551 . 1 1 45 45 GLU HA H 1 5.742 0.000 . . . . . . 824 E HA . 16053 1 552 . 1 1 45 45 GLU HB2 H 1 1.855 0.000 . . . . . . 824 E HB2 . 16053 1 553 . 1 1 45 45 GLU HB3 H 1 1.946 0.000 . . . . . . 824 E HB3 . 16053 1 554 . 1 1 45 45 GLU HG2 H 1 1.933 0.000 . . . . . . 824 E HG2 . 16053 1 555 . 1 1 45 45 GLU HG3 H 1 2.111 0.000 . . . . . . 824 E HG3 . 16053 1 556 . 1 1 45 45 GLU C C 13 175.706 0.000 . . . . . . 824 E C . 16053 1 557 . 1 1 45 45 GLU CA C 13 54.122 0.000 . . . . . . 824 E CA . 16053 1 558 . 1 1 45 45 GLU CB C 13 34.413 0.011 . . . . . . 824 E CB . 16053 1 559 . 1 1 45 45 GLU CG C 13 35.755 0.008 . . . . . . 824 E CG . 16053 1 560 . 1 1 45 45 GLU N N 15 118.755 0.000 . . . . . . 824 E N . 16053 1 561 . 1 1 46 46 ILE H H 1 9.007 0.000 . . . . . . 825 I HN . 16053 1 562 . 1 1 46 46 ILE HA H 1 4.193 0.000 . . . . . . 825 I HA . 16053 1 563 . 1 1 46 46 ILE HB H 1 1.736 0.000 . . . . . . 825 I HB . 16053 1 564 . 1 1 46 46 ILE HD11 H 1 0.757 0.000 . . . . . . 825 I QD1 . 16053 1 565 . 1 1 46 46 ILE HD12 H 1 0.757 0.000 . . . . . . 825 I QD1 . 16053 1 566 . 1 1 46 46 ILE HD13 H 1 0.757 0.000 . . . . . . 825 I QD1 . 16053 1 567 . 1 1 46 46 ILE HG12 H 1 0.697 0.000 . . . . . . 825 I HG12 . 16053 1 568 . 1 1 46 46 ILE HG13 H 1 1.317 0.000 . . . . . . 825 I HG13 . 16053 1 569 . 1 1 46 46 ILE HG21 H 1 0.892 0.000 . . . . . . 825 I QG2 . 16053 1 570 . 1 1 46 46 ILE HG22 H 1 0.892 0.000 . . . . . . 825 I QG2 . 16053 1 571 . 1 1 46 46 ILE HG23 H 1 0.892 0.000 . . . . . . 825 I QG2 . 16053 1 572 . 1 1 46 46 ILE C C 13 174.462 0.000 . . . . . . 825 I C . 16053 1 573 . 1 1 46 46 ILE CA C 13 61.355 0.000 . . . . . . 825 I CA . 16053 1 574 . 1 1 46 46 ILE CB C 13 40.599 0.000 . . . . . . 825 I CB . 16053 1 575 . 1 1 46 46 ILE CD1 C 13 14.905 0.000 . . . . . . 825 I CD1 . 16053 1 576 . 1 1 46 46 ILE CG1 C 13 27.910 0.000 . . . . . . 825 I CG1 . 16053 1 577 . 1 1 46 46 ILE CG2 C 13 16.724 0.000 . . . . . . 825 I CG2 . 16053 1 578 . 1 1 46 46 ILE N N 15 125.156 0.000 . . . . . . 825 I N . 16053 1 579 . 1 1 47 47 TYR H H 1 9.059 0.000 . . . . . . 826 Y HN . 16053 1 580 . 1 1 47 47 TYR HA H 1 4.317 0.000 . . . . . . 826 Y HA . 16053 1 581 . 1 1 47 47 TYR HB2 H 1 3.389 0.000 . . . . . . 826 Y HB2 . 16053 1 582 . 1 1 47 47 TYR HB3 H 1 3.014 0.000 . . . . . . 826 Y HB3 . 16053 1 583 . 1 1 47 47 TYR HD1 H 1 7.204 0.001 . . . . . . 826 Y QD . 16053 1 584 . 1 1 47 47 TYR HD2 H 1 7.204 0.001 . . . . . . 826 Y QD . 16053 1 585 . 1 1 47 47 TYR HE1 H 1 6.928 0.000 . . . . . . 826 Y QE . 16053 1 586 . 1 1 47 47 TYR HE2 H 1 6.928 0.000 . . . . . . 826 Y QE . 16053 1 587 . 1 1 47 47 TYR C C 13 176.249 0.000 . . . . . . 826 Y C . 16053 1 588 . 1 1 47 47 TYR CA C 13 58.646 0.000 . . . . . . 826 Y CA . 16053 1 589 . 1 1 47 47 TYR CB C 13 36.679 0.018 . . . . . . 826 Y CB . 16053 1 590 . 1 1 47 47 TYR CD1 C 13 132.995 0.000 . . . . . . 826 Y CD1 . 16053 1 591 . 1 1 47 47 TYR CE1 C 13 118.282 0.000 . . . . . . 826 Y CE1 . 16053 1 592 . 1 1 47 47 TYR N N 15 126.042 0.000 . . . . . . 826 Y N . 16053 1 593 . 1 1 48 48 GLY H H 1 9.139 0.000 . . . . . . 827 G HN . 16053 1 594 . 1 1 48 48 GLY HA2 H 1 3.659 0.000 . . . . . . 827 G HA1 . 16053 1 595 . 1 1 48 48 GLY HA3 H 1 4.251 0.000 . . . . . . 827 G HA2 . 16053 1 596 . 1 1 48 48 GLY C C 13 174.097 0.000 . . . . . . 827 G C . 16053 1 597 . 1 1 48 48 GLY CA C 13 45.570 0.002 . . . . . . 827 G CA . 16053 1 598 . 1 1 48 48 GLY N N 15 106.187 0.000 . . . . . . 827 G N . 16053 1 599 . 1 1 49 49 ARG H H 1 8.380 0.000 . . . . . . 828 R HN . 16053 1 600 . 1 1 49 49 ARG HA H 1 4.593 0.000 . . . . . . 828 R HA . 16053 1 601 . 1 1 49 49 ARG HB2 H 1 1.815 0.000 . . . . . . 828 R HB2 . 16053 1 602 . 1 1 49 49 ARG HB3 H 1 2.104 0.000 . . . . . . 828 R HB3 . 16053 1 603 . 1 1 49 49 ARG HD2 H 1 3.416 0.000 . . . . . . 828 R QD . 16053 1 604 . 1 1 49 49 ARG HD3 H 1 3.416 0.000 . . . . . . 828 R QD . 16053 1 605 . 1 1 49 49 ARG HE H 1 7.356 0.000 . . . . . . 828 R HE . 16053 1 606 . 1 1 49 49 ARG HG2 H 1 1.672 0.000 . . . . . . 828 R HG2 . 16053 1 607 . 1 1 49 49 ARG HG3 H 1 1.783 0.000 . . . . . . 828 R HG3 . 16053 1 608 . 1 1 49 49 ARG C C 13 174.489 0.000 . . . . . . 828 R C . 16053 1 609 . 1 1 49 49 ARG CA C 13 55.795 0.000 . . . . . . 828 R CA . 16053 1 610 . 1 1 49 49 ARG CB C 13 31.357 0.002 . . . . . . 828 R CB . 16053 1 611 . 1 1 49 49 ARG CD C 13 43.695 0.000 . . . . . . 828 R CD . 16053 1 612 . 1 1 49 49 ARG CG C 13 28.139 0.002 . . . . . . 828 R CG . 16053 1 613 . 1 1 49 49 ARG CZ C 13 175.521 0.000 . . . . . . 828 R CZ . 16053 1 614 . 1 1 49 49 ARG N N 15 123.241 0.000 . . . . . . 828 R N . 16053 1 615 . 1 1 49 49 ARG NE N 15 84.400 0.000 . . . . . . 828 R NE . 16053 1 616 . 1 1 50 50 ILE H H 1 8.309 0.000 . . . . . . 829 I HN . 16053 1 617 . 1 1 50 50 ILE HA H 1 5.451 0.000 . . . . . . 829 I HA . 16053 1 618 . 1 1 50 50 ILE HB H 1 1.534 0.000 . . . . . . 829 I HB . 16053 1 619 . 1 1 50 50 ILE HD11 H 1 0.784 0.000 . . . . . . 829 I QD1 . 16053 1 620 . 1 1 50 50 ILE HD12 H 1 0.784 0.000 . . . . . . 829 I QD1 . 16053 1 621 . 1 1 50 50 ILE HD13 H 1 0.784 0.000 . . . . . . 829 I QD1 . 16053 1 622 . 1 1 50 50 ILE HG12 H 1 1.493 0.000 . . . . . . 829 I HG12 . 16053 1 623 . 1 1 50 50 ILE HG13 H 1 0.847 0.000 . . . . . . 829 I HG13 . 16053 1 624 . 1 1 50 50 ILE HG21 H 1 0.724 0.000 . . . . . . 829 I QG2 . 16053 1 625 . 1 1 50 50 ILE HG22 H 1 0.724 0.000 . . . . . . 829 I QG2 . 16053 1 626 . 1 1 50 50 ILE HG23 H 1 0.724 0.000 . . . . . . 829 I QG2 . 16053 1 627 . 1 1 50 50 ILE C C 13 177.135 0.000 . . . . . . 829 I C . 16053 1 628 . 1 1 50 50 ILE CA C 13 59.355 0.000 . . . . . . 829 I CA . 16053 1 629 . 1 1 50 50 ILE CB C 13 42.120 0.000 . . . . . . 829 I CB . 16053 1 630 . 1 1 50 50 ILE CD1 C 13 13.928 0.000 . . . . . . 829 I CD1 . 16053 1 631 . 1 1 50 50 ILE CG1 C 13 28.008 0.000 . . . . . . 829 I CG1 . 16053 1 632 . 1 1 50 50 ILE CG2 C 13 17.387 0.000 . . . . . . 829 I CG2 . 16053 1 633 . 1 1 50 50 ILE N N 15 120.661 0.000 . . . . . . 829 I N . 16053 1 634 . 1 1 51 51 GLY H H 1 8.634 0.000 . . . . . . 830 G HN . 16053 1 635 . 1 1 51 51 GLY HA2 H 1 4.114 0.000 . . . . . . 830 G QA . 16053 1 636 . 1 1 51 51 GLY HA3 H 1 4.114 0.000 . . . . . . 830 G QA . 16053 1 637 . 1 1 51 51 GLY C C 13 171.080 0.000 . . . . . . 830 G C . 16053 1 638 . 1 1 51 51 GLY CA C 13 45.512 0.000 . . . . . . 830 G CA . 16053 1 639 . 1 1 51 51 GLY N N 15 111.677 0.000 . . . . . . 830 G N . 16053 1 640 . 1 1 52 52 TRP H H 1 9.274 0.000 . . . . . . 831 W HN . 16053 1 641 . 1 1 52 52 TRP HA H 1 5.770 0.000 . . . . . . 831 W HA . 16053 1 642 . 1 1 52 52 TRP HB2 H 1 3.159 0.000 . . . . . . 831 W HB2 . 16053 1 643 . 1 1 52 52 TRP HB3 H 1 3.464 0.000 . . . . . . 831 W HB3 . 16053 1 644 . 1 1 52 52 TRP HD1 H 1 7.621 0.003 . . . . . . 831 W HD1 . 16053 1 645 . 1 1 52 52 TRP HE1 H 1 10.304 0.000 . . . . . . 831 W HE1 . 16053 1 646 . 1 1 52 52 TRP HE3 H 1 7.030 0.000 . . . . . . 831 W HE3 . 16053 1 647 . 1 1 52 52 TRP HH2 H 1 7.139 0.000 . . . . . . 831 W HH2 . 16053 1 648 . 1 1 52 52 TRP HZ2 H 1 7.513 0.000 . . . . . . 831 W HZ2 . 16053 1 649 . 1 1 52 52 TRP HZ3 H 1 7.393 0.000 . . . . . . 831 W HZ3 . 16053 1 650 . 1 1 52 52 TRP C C 13 176.449 0.000 . . . . . . 831 W C . 16053 1 651 . 1 1 52 52 TRP CA C 13 57.018 0.000 . . . . . . 831 W CA . 16053 1 652 . 1 1 52 52 TRP CB C 13 31.454 0.068 . . . . . . 831 W CB . 16053 1 653 . 1 1 52 52 TRP CD1 C 13 129.260 0.000 . . . . . . 831 W CD1 . 16053 1 654 . 1 1 52 52 TRP CE3 C 13 122.462 0.000 . . . . . . 831 W CE3 . 16053 1 655 . 1 1 52 52 TRP CH2 C 13 124.340 0.000 . . . . . . 831 W CH2 . 16053 1 656 . 1 1 52 52 TRP CZ2 C 13 114.946 0.000 . . . . . . 831 W CZ2 . 16053 1 657 . 1 1 52 52 TRP CZ3 C 13 120.646 0.000 . . . . . . 831 W CZ3 . 16053 1 658 . 1 1 52 52 TRP N N 15 121.301 0.000 . . . . . . 831 W N . 16053 1 659 . 1 1 52 52 TRP NE1 N 15 129.324 0.000 . . . . . . 831 W NE1 . 16053 1 660 . 1 1 53 53 PHE H H 1 9.636 0.000 . . . . . . 832 F HN . 16053 1 661 . 1 1 53 53 PHE HA H 1 5.133 0.000 . . . . . . 832 F HA . 16053 1 662 . 1 1 53 53 PHE HB2 H 1 2.565 0.000 . . . . . . 832 F HB2 . 16053 1 663 . 1 1 53 53 PHE HB3 H 1 3.292 0.000 . . . . . . 832 F HB3 . 16053 1 664 . 1 1 53 53 PHE HD1 H 1 6.994 0.000 . . . . . . 832 F QD . 16053 1 665 . 1 1 53 53 PHE HD2 H 1 6.994 0.000 . . . . . . 832 F QD . 16053 1 666 . 1 1 53 53 PHE HE1 H 1 6.882 0.000 . . . . . . 832 F QE . 16053 1 667 . 1 1 53 53 PHE HE2 H 1 6.882 0.000 . . . . . . 832 F QE . 16053 1 668 . 1 1 53 53 PHE HZ H 1 7.097 0.000 . . . . . . 832 F HZ . 16053 1 669 . 1 1 53 53 PHE CA C 13 55.290 0.000 . . . . . . 832 F CA . 16053 1 670 . 1 1 53 53 PHE CB C 13 39.081 0.032 . . . . . . 832 F CB . 16053 1 671 . 1 1 53 53 PHE CD1 C 13 134.125 0.000 . . . . . . 832 F CD1 . 16053 1 672 . 1 1 53 53 PHE CE1 C 13 129.849 0.000 . . . . . . 832 F CE1 . 16053 1 673 . 1 1 53 53 PHE CZ C 13 127.920 0.000 . . . . . . 832 F CZ . 16053 1 674 . 1 1 53 53 PHE N N 15 119.429 0.000 . . . . . . 832 F N . 16053 1 675 . 1 1 54 54 PRO HA H 1 3.375 0.000 . . . . . . 833 P HA . 16053 1 676 . 1 1 54 54 PRO HB2 H 1 1.262 0.000 . . . . . . 833 P HB2 . 16053 1 677 . 1 1 54 54 PRO HB3 H 1 1.024 0.000 . . . . . . 833 P HB3 . 16053 1 678 . 1 1 54 54 PRO HD2 H 1 1.951 0.000 . . . . . . 833 P HD2 . 16053 1 679 . 1 1 54 54 PRO HD3 H 1 1.847 0.000 . . . . . . 833 P HD3 . 16053 1 680 . 1 1 54 54 PRO HG2 H 1 -0.045 0.000 . . . . . . 833 P HG2 . 16053 1 681 . 1 1 54 54 PRO HG3 H 1 0.502 0.000 . . . . . . 833 P HG3 . 16053 1 682 . 1 1 54 54 PRO C C 13 178.836 0.000 . . . . . . 833 P C . 16053 1 683 . 1 1 54 54 PRO CA C 13 61.197 0.000 . . . . . . 833 P CA . 16053 1 684 . 1 1 54 54 PRO CB C 13 30.255 0.000 . . . . . . 833 P CB . 16053 1 685 . 1 1 54 54 PRO CD C 13 49.090 0.000 . . . . . . 833 P CD . 16053 1 686 . 1 1 54 54 PRO CG C 13 27.127 0.000 . . . . . . 833 P CG . 16053 1 687 . 1 1 55 55 SER H H 1 8.109 0.000 . . . . . . 834 S HN . 16053 1 688 . 1 1 55 55 SER HA H 1 2.897 0.000 . . . . . . 834 S HA . 16053 1 689 . 1 1 55 55 SER HB2 H 1 1.603 0.000 . . . . . . 834 S HB2 . 16053 1 690 . 1 1 55 55 SER HB3 H 1 1.852 0.000 . . . . . . 834 S HB3 . 16053 1 691 . 1 1 55 55 SER C C 13 175.184 0.000 . . . . . . 834 S C . 16053 1 692 . 1 1 55 55 SER CA C 13 61.153 0.000 . . . . . . 834 S CA . 16053 1 693 . 1 1 55 55 SER CB C 13 60.493 0.002 . . . . . . 834 S CB . 16053 1 694 . 1 1 55 55 SER N N 15 121.863 0.000 . . . . . . 834 S N . 16053 1 695 . 1 1 56 56 ASN H H 1 8.206 0.000 . . . . . . 835 N HN . 16053 1 696 . 1 1 56 56 ASN HA H 1 4.565 0.000 . . . . . . 835 N HA . 16053 1 697 . 1 1 56 56 ASN HB2 H 1 2.666 0.000 . . . . . . 835 N HB2 . 16053 1 698 . 1 1 56 56 ASN HB3 H 1 2.902 0.000 . . . . . . 835 N HB3 . 16053 1 699 . 1 1 56 56 ASN HD21 H 1 6.675 0.001 . . . . . . 835 N HD21 . 16053 1 700 . 1 1 56 56 ASN HD22 H 1 7.501 0.001 . . . . . . 835 N HD22 . 16053 1 701 . 1 1 56 56 ASN C C 13 175.547 0.000 . . . . . . 835 N C . 16053 1 702 . 1 1 56 56 ASN CA C 13 53.960 0.000 . . . . . . 835 N CA . 16053 1 703 . 1 1 56 56 ASN CB C 13 36.477 0.002 . . . . . . 835 N CB . 16053 1 704 . 1 1 56 56 ASN CG C 13 176.905 0.016 . . . . . . 835 N CG . 16053 1 705 . 1 1 56 56 ASN N N 15 115.955 0.000 . . . . . . 835 N N . 16053 1 706 . 1 1 56 56 ASN ND2 N 15 112.042 0.001 . . . . . . 835 N ND2 . 16053 1 707 . 1 1 57 57 TYR H H 1 7.920 0.000 . . . . . . 836 Y HN . 16053 1 708 . 1 1 57 57 TYR HA H 1 4.564 0.000 . . . . . . 836 Y HA . 16053 1 709 . 1 1 57 57 TYR HB2 H 1 3.161 0.000 . . . . . . 836 Y HB2 . 16053 1 710 . 1 1 57 57 TYR HB3 H 1 3.292 0.000 . . . . . . 836 Y HB3 . 16053 1 711 . 1 1 57 57 TYR HD1 H 1 7.029 0.000 . . . . . . 836 Y QD . 16053 1 712 . 1 1 57 57 TYR HD2 H 1 7.029 0.000 . . . . . . 836 Y QD . 16053 1 713 . 1 1 57 57 TYR HE1 H 1 7.005 0.001 . . . . . . 836 Y QE . 16053 1 714 . 1 1 57 57 TYR HE2 H 1 7.005 0.001 . . . . . . 836 Y QE . 16053 1 715 . 1 1 57 57 TYR C C 13 175.293 0.000 . . . . . . 836 Y C . 16053 1 716 . 1 1 57 57 TYR CA C 13 58.546 0.000 . . . . . . 836 Y CA . 16053 1 717 . 1 1 57 57 TYR CB C 13 37.640 0.049 . . . . . . 836 Y CB . 16053 1 718 . 1 1 57 57 TYR CD1 C 13 132.066 0.000 . . . . . . 836 Y CD1 . 16053 1 719 . 1 1 57 57 TYR CE1 C 13 118.282 0.000 . . . . . . 836 Y CE1 . 16053 1 720 . 1 1 57 57 TYR N N 15 119.119 0.000 . . . . . . 836 Y N . 16053 1 721 . 1 1 58 58 VAL H H 1 7.494 0.000 . . . . . . 837 V HN . 16053 1 722 . 1 1 58 58 VAL HA H 1 5.235 0.000 . . . . . . 837 V HA . 16053 1 723 . 1 1 58 58 VAL HB H 1 1.856 0.000 . . . . . . 837 V HB . 16053 1 724 . 1 1 58 58 VAL HG11 H 1 0.551 0.000 . . . . . . 837 V QG1 . 16053 1 725 . 1 1 58 58 VAL HG12 H 1 0.551 0.000 . . . . . . 837 V QG1 . 16053 1 726 . 1 1 58 58 VAL HG13 H 1 0.551 0.000 . . . . . . 837 V QG1 . 16053 1 727 . 1 1 58 58 VAL HG21 H 1 0.945 0.000 . . . . . . 837 V QG2 . 16053 1 728 . 1 1 58 58 VAL HG22 H 1 0.945 0.000 . . . . . . 837 V QG2 . 16053 1 729 . 1 1 58 58 VAL HG23 H 1 0.945 0.000 . . . . . . 837 V QG2 . 16053 1 730 . 1 1 58 58 VAL C C 13 173.303 0.000 . . . . . . 837 V C . 16053 1 731 . 1 1 58 58 VAL CA C 13 58.277 0.000 . . . . . . 837 V CA . 16053 1 732 . 1 1 58 58 VAL CB C 13 35.067 0.000 . . . . . . 837 V CB . 16053 1 733 . 1 1 58 58 VAL CG1 C 13 21.821 0.000 . . . . . . 837 V CG1 . 16053 1 734 . 1 1 58 58 VAL CG2 C 13 19.432 0.000 . . . . . . 837 V CG2 . 16053 1 735 . 1 1 58 58 VAL N N 15 109.839 0.000 . . . . . . 837 V N . 16053 1 736 . 1 1 59 59 GLU H H 1 8.708 0.000 . . . . . . 838 E HN . 16053 1 737 . 1 1 59 59 GLU HA H 1 4.806 0.000 . . . . . . 838 E HA . 16053 1 738 . 1 1 59 59 GLU HB2 H 1 1.879 0.000 . . . . . . 838 E HB2 . 16053 1 739 . 1 1 59 59 GLU HB3 H 1 2.075 0.000 . . . . . . 838 E HB3 . 16053 1 740 . 1 1 59 59 GLU HG2 H 1 2.181 0.000 . . . . . . 838 E HG2 . 16053 1 741 . 1 1 59 59 GLU HG3 H 1 2.226 0.000 . . . . . . 838 E HG3 . 16053 1 742 . 1 1 59 59 GLU C C 13 176.439 0.000 . . . . . . 838 E C . 16053 1 743 . 1 1 59 59 GLU CA C 13 54.416 0.000 . . . . . . 838 E CA . 16053 1 744 . 1 1 59 59 GLU CB C 13 33.040 0.003 . . . . . . 838 E CB . 16053 1 745 . 1 1 59 59 GLU CG C 13 36.240 0.011 . . . . . . 838 E CG . 16053 1 746 . 1 1 59 59 GLU N N 15 119.104 0.000 . . . . . . 838 E N . 16053 1 747 . 1 1 60 60 GLU H H 1 9.306 0.000 . . . . . . 839 E HN . 16053 1 748 . 1 1 60 60 GLU HA H 1 4.586 0.000 . . . . . . 839 E HA . 16053 1 749 . 1 1 60 60 GLU HB2 H 1 2.134 0.000 . . . . . . 839 E HB2 . 16053 1 750 . 1 1 60 60 GLU HB3 H 1 2.238 0.000 . . . . . . 839 E HB3 . 16053 1 751 . 1 1 60 60 GLU HG2 H 1 2.345 0.000 . . . . . . 839 E HG2 . 16053 1 752 . 1 1 60 60 GLU HG3 H 1 2.530 0.000 . . . . . . 839 E HG3 . 16053 1 753 . 1 1 60 60 GLU C C 13 175.504 0.000 . . . . . . 839 E C . 16053 1 754 . 1 1 60 60 GLU CA C 13 57.625 0.000 . . . . . . 839 E CA . 16053 1 755 . 1 1 60 60 GLU CB C 13 31.675 0.002 . . . . . . 839 E CB . 16053 1 756 . 1 1 60 60 GLU CG C 13 38.084 0.003 . . . . . . 839 E CG . 16053 1 757 . 1 1 60 60 GLU N N 15 126.344 0.000 . . . . . . 839 E N . 16053 1 758 . 1 1 61 61 ASP H H 1 8.818 0.000 . . . . . . 840 D HN . 16053 1 759 . 1 1 61 61 ASP HA H 1 4.699 0.000 . . . . . . 840 D HA . 16053 1 760 . 1 1 61 61 ASP HB2 H 1 2.601 0.000 . . . . . . 840 D HB2 . 16053 1 761 . 1 1 61 61 ASP HB3 H 1 2.754 0.000 . . . . . . 840 D HB3 . 16053 1 762 . 1 1 61 61 ASP C C 13 175.611 0.000 . . . . . . 840 D C . 16053 1 763 . 1 1 61 61 ASP CA C 13 53.947 0.000 . . . . . . 840 D CA . 16053 1 764 . 1 1 61 61 ASP CB C 13 40.644 0.001 . . . . . . 840 D CB . 16053 1 765 . 1 1 61 61 ASP N N 15 121.508 0.000 . . . . . . 840 D N . 16053 1 766 . 1 1 62 62 TYR H H 1 7.777 0.000 . . . . . . 841 Y HN . 16053 1 767 . 1 1 62 62 TYR HA H 1 4.671 0.000 . . . . . . 841 Y HA . 16053 1 768 . 1 1 62 62 TYR HB2 H 1 2.949 0.000 . . . . . . 841 Y HB2 . 16053 1 769 . 1 1 62 62 TYR HB3 H 1 3.058 0.000 . . . . . . 841 Y HB3 . 16053 1 770 . 1 1 62 62 TYR HD1 H 1 7.114 0.007 . . . . . . 841 Y QD . 16053 1 771 . 1 1 62 62 TYR HD2 H 1 7.114 0.007 . . . . . . 841 Y QD . 16053 1 772 . 1 1 62 62 TYR HE1 H 1 6.790 0.000 . . . . . . 841 Y QE . 16053 1 773 . 1 1 62 62 TYR HE2 H 1 6.790 0.000 . . . . . . 841 Y QE . 16053 1 774 . 1 1 62 62 TYR C C 13 175.499 0.000 . . . . . . 841 Y C . 16053 1 775 . 1 1 62 62 TYR CA C 13 57.116 0.000 . . . . . . 841 Y CA . 16053 1 776 . 1 1 62 62 TYR CB C 13 38.823 0.008 . . . . . . 841 Y CB . 16053 1 777 . 1 1 62 62 TYR CD1 C 13 133.596 0.000 . . . . . . 841 Y CD1 . 16053 1 778 . 1 1 62 62 TYR CE1 C 13 118.069 0.000 . . . . . . 841 Y CE1 . 16053 1 779 . 1 1 62 62 TYR N N 15 119.176 0.000 . . . . . . 841 Y N . 16053 1 780 . 1 1 63 63 SER H H 1 8.240 0.000 . . . . . . 842 S HN . 16053 1 781 . 1 1 63 63 SER HA H 1 4.378 0.000 . . . . . . 842 S HA . 16053 1 782 . 1 1 63 63 SER HB2 H 1 3.743 0.000 . . . . . . 842 S HB2 . 16053 1 783 . 1 1 63 63 SER HB3 H 1 3.792 0.000 . . . . . . 842 S HB3 . 16053 1 784 . 1 1 63 63 SER C C 13 174.217 0.000 . . . . . . 842 S C . 16053 1 785 . 1 1 63 63 SER CA C 13 58.567 0.000 . . . . . . 842 S CA . 16053 1 786 . 1 1 63 63 SER CB C 13 64.048 0.001 . . . . . . 842 S CB . 16053 1 787 . 1 1 63 63 SER N N 15 117.407 0.000 . . . . . . 842 S N . 16053 1 788 . 1 1 64 64 GLU H H 1 8.439 0.000 . . . . . . 843 E HN . 16053 1 789 . 1 1 64 64 GLU HA H 1 4.285 0.000 . . . . . . 843 E HA . 16053 1 790 . 1 1 64 64 GLU HB2 H 1 1.876 0.000 . . . . . . 843 E HB2 . 16053 1 791 . 1 1 64 64 GLU HB3 H 1 1.986 0.000 . . . . . . 843 E HB3 . 16053 1 792 . 1 1 64 64 GLU HG2 H 1 2.145 0.000 . . . . . . 843 E HG2 . 16053 1 793 . 1 1 64 64 GLU HG3 H 1 2.206 0.000 . . . . . . 843 E HG3 . 16053 1 794 . 1 1 64 64 GLU C C 13 175.699 0.000 . . . . . . 843 E C . 16053 1 795 . 1 1 64 64 GLU CA C 13 56.520 0.000 . . . . . . 843 E CA . 16053 1 796 . 1 1 64 64 GLU CB C 13 30.493 0.003 . . . . . . 843 E CB . 16053 1 797 . 1 1 64 64 GLU CG C 13 36.279 0.005 . . . . . . 843 E CG . 16053 1 798 . 1 1 64 64 GLU N N 15 122.696 0.000 . . . . . . 843 E N . 16053 1 799 . 1 1 65 65 TYR H H 1 8.184 0.000 . . . . . . 844 Y HN . 16053 1 800 . 1 1 65 65 TYR HA H 1 4.585 0.000 . . . . . . 844 Y HA . 16053 1 801 . 1 1 65 65 TYR HB2 H 1 2.946 0.000 . . . . . . 844 Y HB2 . 16053 1 802 . 1 1 65 65 TYR HB3 H 1 3.002 0.000 . . . . . . 844 Y HB3 . 16053 1 803 . 1 1 65 65 TYR HD1 H 1 7.107 0.000 . . . . . . 844 Y QD . 16053 1 804 . 1 1 65 65 TYR HD2 H 1 7.107 0.000 . . . . . . 844 Y QD . 16053 1 805 . 1 1 65 65 TYR HE1 H 1 6.824 0.000 . . . . . . 844 Y QE . 16053 1 806 . 1 1 65 65 TYR HE2 H 1 6.824 0.000 . . . . . . 844 Y QE . 16053 1 807 . 1 1 65 65 TYR C C 13 174.914 0.000 . . . . . . 844 Y C . 16053 1 808 . 1 1 65 65 TYR CA C 13 57.704 0.000 . . . . . . 844 Y CA . 16053 1 809 . 1 1 65 65 TYR CB C 13 38.828 0.020 . . . . . . 844 Y CB . 16053 1 810 . 1 1 65 65 TYR CD1 C 13 133.161 0.000 . . . . . . 844 Y CD1 . 16053 1 811 . 1 1 65 65 TYR CE1 C 13 118.190 0.000 . . . . . . 844 Y CE1 . 16053 1 812 . 1 1 65 65 TYR N N 15 121.454 0.000 . . . . . . 844 Y N . 16053 1 813 . 1 1 66 66 LEU H H 1 8.097 0.000 . . . . . . 845 L HN . 16053 1 814 . 1 1 66 66 LEU HA H 1 4.618 0.000 . . . . . . 845 L HA . 16053 1 815 . 1 1 66 66 LEU HB2 H 1 1.512 0.000 . . . . . . 845 L HB2 . 16053 1 816 . 1 1 66 66 LEU HB3 H 1 1.559 0.000 . . . . . . 845 L HB3 . 16053 1 817 . 1 1 66 66 LEU HD11 H 1 0.886 0.000 . . . . . . 845 L QD1 . 16053 1 818 . 1 1 66 66 LEU HD12 H 1 0.886 0.000 . . . . . . 845 L QD1 . 16053 1 819 . 1 1 66 66 LEU HD13 H 1 0.886 0.000 . . . . . . 845 L QD1 . 16053 1 820 . 1 1 66 66 LEU HD21 H 1 0.917 0.000 . . . . . . 845 L QD2 . 16053 1 821 . 1 1 66 66 LEU HD22 H 1 0.917 0.000 . . . . . . 845 L QD2 . 16053 1 822 . 1 1 66 66 LEU HD23 H 1 0.917 0.000 . . . . . . 845 L QD2 . 16053 1 823 . 1 1 66 66 LEU HG H 1 1.561 0.000 . . . . . . 845 L HG . 16053 1 824 . 1 1 66 66 LEU CA C 13 52.432 0.000 . . . . . . 845 L CA . 16053 1 825 . 1 1 66 66 LEU CB C 13 42.202 0.002 . . . . . . 845 L CB . 16053 1 826 . 1 1 66 66 LEU CD1 C 13 23.613 0.000 . . . . . . 845 L CD1 . 16053 1 827 . 1 1 66 66 LEU CD2 C 13 25.225 0.000 . . . . . . 845 L CD2 . 16053 1 828 . 1 1 66 66 LEU CG C 13 26.845 0.000 . . . . . . 845 L CG . 16053 1 829 . 1 1 66 66 LEU N N 15 126.519 0.000 . . . . . . 845 L N . 16053 1 830 . 1 1 67 67 PRO HA H 1 4.366 0.000 . . . . . . 846 P HA . 16053 1 831 . 1 1 67 67 PRO HB2 H 1 1.934 0.000 . . . . . . 846 P HB2 . 16053 1 832 . 1 1 67 67 PRO HB3 H 1 2.310 0.000 . . . . . . 846 P HB3 . 16053 1 833 . 1 1 67 67 PRO HD2 H 1 3.620 0.000 . . . . . . 846 P QD . 16053 1 834 . 1 1 67 67 PRO HD3 H 1 3.620 0.000 . . . . . . 846 P QD . 16053 1 835 . 1 1 67 67 PRO HG2 H 1 2.009 0.000 . . . . . . 846 P QG . 16053 1 836 . 1 1 67 67 PRO HG3 H 1 2.009 0.000 . . . . . . 846 P QG . 16053 1 837 . 1 1 67 67 PRO C C 13 177.048 0.000 . . . . . . 846 P C . 16053 1 838 . 1 1 67 67 PRO CA C 13 63.035 0.000 . . . . . . 846 P CA . 16053 1 839 . 1 1 67 67 PRO CB C 13 32.072 0.004 . . . . . . 846 P CB . 16053 1 840 . 1 1 67 67 PRO CD C 13 50.496 0.000 . . . . . . 846 P CD . 16053 1 841 . 1 1 67 67 PRO CG C 13 27.296 0.000 . . . . . . 846 P CG . 16053 1 842 . 1 1 68 68 GLU H H 1 8.589 0.000 . . . . . . 847 E HN . 16053 1 843 . 1 1 68 68 GLU HA H 1 4.340 0.000 . . . . . . 847 E HA . 16053 1 844 . 1 1 68 68 GLU HB2 H 1 2.013 0.000 . . . . . . 847 E HB2 . 16053 1 845 . 1 1 68 68 GLU HB3 H 1 2.104 0.000 . . . . . . 847 E HB3 . 16053 1 846 . 1 1 68 68 GLU HG2 H 1 2.316 0.000 . . . . . . 847 E QG . 16053 1 847 . 1 1 68 68 GLU HG3 H 1 2.316 0.000 . . . . . . 847 E QG . 16053 1 848 . 1 1 68 68 GLU C C 13 177.036 0.000 . . . . . . 847 E C . 16053 1 849 . 1 1 68 68 GLU CA C 13 56.790 0.000 . . . . . . 847 E CA . 16053 1 850 . 1 1 68 68 GLU CB C 13 30.188 0.000 . . . . . . 847 E CB . 16053 1 851 . 1 1 68 68 GLU CG C 13 36.358 0.000 . . . . . . 847 E CG . 16053 1 852 . 1 1 68 68 GLU N N 15 120.724 0.000 . . . . . . 847 E N . 16053 1 853 . 1 1 69 69 THR H H 1 8.225 0.000 . . . . . . 848 T HN . 16053 1 854 . 1 1 69 69 THR HA H 1 4.410 0.000 . . . . . . 848 T HA . 16053 1 855 . 1 1 69 69 THR HB H 1 4.305 0.000 . . . . . . 848 T HB . 16053 1 856 . 1 1 69 69 THR HG21 H 1 1.231 0.000 . . . . . . 848 T QG2 . 16053 1 857 . 1 1 69 69 THR HG22 H 1 1.231 0.000 . . . . . . 848 T QG2 . 16053 1 858 . 1 1 69 69 THR HG23 H 1 1.231 0.000 . . . . . . 848 T QG2 . 16053 1 859 . 1 1 69 69 THR CA C 13 61.927 0.000 . . . . . . 848 T CA . 16053 1 860 . 1 1 69 69 THR CB C 13 69.931 0.000 . . . . . . 848 T CB . 16053 1 861 . 1 1 69 69 THR CG2 C 13 21.584 0.000 . . . . . . 848 T CG2 . 16053 1 862 . 1 1 69 69 THR N N 15 114.324 0.000 . . . . . . 848 T N . 16053 1 stop_ save_