data_26880 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26880 _Entry.Title ; 1H, 13C and 15N backbone assignments of the R3 domain of talin (residues 781-911) carrying four mutations T809I, T833V, T867V and T901I (R3-IVVI) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-23 _Entry.Accession_date 2016-08-23 _Entry.Last_release_date 2016-08-23 _Entry.Original_release_date 2016-08-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Nicola Baxter . J. . . 26880 2 Mike Williamson . P. . . 26880 3 Igor Barsukov . L. . . 26880 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26880 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 392 26880 '15N chemical shifts' 138 26880 '1H chemical shifts' 150 26880 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 . . 2018-06-26 . original BMRB . 26880 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17332 'Solution structure of the talin Vbs2b domain' 26880 PDB 2L7A 'Solution structure of the talin Vbs2b domain' 26880 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26880 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29153504 _Citation.Full_citation . _Citation.Title ; Pressure-Dependent Chemical Shifts in the R3 Domain of Talin Show that It Is Thermodynamically Poised for Binding to Either Vinculin or RIAM ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 25 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 1856 _Citation.Page_last 11866.e2 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nicola Baxter . J. . . 26880 1 2 Thomas Zacharchenko . . . . 26880 1 3 Igor Barsukov . L. . . 26880 1 4 Mike Williamson . P. . . 26880 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cell adhesion' 26880 1 'chemical shift' 26880 1 'hydrostatic pressure' 26880 1 'singular value decomposition' 26880 1 talin 26880 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26880 _Assembly.ID 1 _Assembly.Name 'R3-IVVI domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 R3-IVVI 1 $R3-IVVI_protein A . yes native no no . . . 26880 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 17332 . . 'solution NMR' . 'wildtype R3 domain' . 26880 1 yes PDB 2L7A . . 'solution NMR' . 'wildtype R3 domain' . 26880 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Wildtype R3 binds to vinculin and RIAM and is involved in cell adhesion' 26880 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R3-IVVI_protein _Entity.Sf_category entity _Entity.Sf_framecode R3-IVVI_protein _Entity.Entry_ID 26880 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name R3-IVVI_protein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIDPFTAHATGAGPAGRYDQ ATDTILTVIENIFSSMGDAG EMVRQARILAQAVSDLVNAI KADAEGESDLENSRKLLSAA KILADAVAKMVEAAKGAAAH PDSEEQQQRLREAAEGLRMA INAAAQNAIKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq G781-K911 _Entity.Polymer_author_seq_details 'Residues 1-6 (781-786) represent a non-native affinity tag' _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 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'The following mutations are present in this construct: T809I, T833V, T867V and T901I' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Wildtype R3 binds to vinculin and RIAM and is involved in cell adhesion' 26880 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 1 781 GLY . 26880 1 2 782 ILE . 26880 1 3 783 ASP . 26880 1 4 784 PRO . 26880 1 5 785 PHE . 26880 1 6 786 THR . 26880 1 7 787 ALA . 26880 1 8 788 HIS . 26880 1 9 789 ALA . 26880 1 10 790 THR . 26880 1 11 791 GLY . 26880 1 12 792 ALA . 26880 1 13 793 GLY . 26880 1 14 794 PRO . 26880 1 15 795 ALA . 26880 1 16 796 GLY . 26880 1 17 797 ARG . 26880 1 18 798 TYR . 26880 1 19 799 ASP . 26880 1 20 800 GLN . 26880 1 21 801 ALA . 26880 1 22 802 THR . 26880 1 23 803 ASP . 26880 1 24 804 THR . 26880 1 25 805 ILE . 26880 1 26 806 LEU . 26880 1 27 807 THR . 26880 1 28 808 VAL . 26880 1 29 809 ILE . 26880 1 30 810 GLU . 26880 1 31 811 ASN . 26880 1 32 812 ILE . 26880 1 33 813 PHE . 26880 1 34 814 SER . 26880 1 35 815 SER . 26880 1 36 816 MET . 26880 1 37 817 GLY . 26880 1 38 818 ASP . 26880 1 39 819 ALA . 26880 1 40 820 GLY . 26880 1 41 821 GLU . 26880 1 42 822 MET . 26880 1 43 823 VAL . 26880 1 44 824 ARG . 26880 1 45 825 GLN . 26880 1 46 826 ALA . 26880 1 47 827 ARG . 26880 1 48 828 ILE . 26880 1 49 829 LEU . 26880 1 50 830 ALA . 26880 1 51 831 GLN . 26880 1 52 832 ALA . 26880 1 53 833 VAL . 26880 1 54 834 SER . 26880 1 55 835 ASP . 26880 1 56 836 LEU . 26880 1 57 837 VAL . 26880 1 58 838 ASN . 26880 1 59 839 ALA . 26880 1 60 840 ILE . 26880 1 61 841 LYS . 26880 1 62 842 ALA . 26880 1 63 843 ASP . 26880 1 64 844 ALA . 26880 1 65 845 GLU . 26880 1 66 846 GLY . 26880 1 67 847 GLU . 26880 1 68 848 SER . 26880 1 69 849 ASP . 26880 1 70 850 LEU . 26880 1 71 851 GLU . 26880 1 72 852 ASN . 26880 1 73 853 SER . 26880 1 74 854 ARG . 26880 1 75 855 LYS . 26880 1 76 856 LEU . 26880 1 77 857 LEU . 26880 1 78 858 SER . 26880 1 79 859 ALA . 26880 1 80 860 ALA . 26880 1 81 861 LYS . 26880 1 82 862 ILE . 26880 1 83 863 LEU . 26880 1 84 864 ALA . 26880 1 85 865 ASP . 26880 1 86 866 ALA . 26880 1 87 867 VAL . 26880 1 88 868 ALA . 26880 1 89 869 LYS . 26880 1 90 870 MET . 26880 1 91 871 VAL . 26880 1 92 872 GLU . 26880 1 93 873 ALA . 26880 1 94 874 ALA . 26880 1 95 875 LYS . 26880 1 96 876 GLY . 26880 1 97 877 ALA . 26880 1 98 878 ALA . 26880 1 99 879 ALA . 26880 1 100 880 HIS . 26880 1 101 881 PRO . 26880 1 102 882 ASP . 26880 1 103 883 SER . 26880 1 104 884 GLU . 26880 1 105 885 GLU . 26880 1 106 886 GLN . 26880 1 107 887 GLN . 26880 1 108 888 GLN . 26880 1 109 889 ARG . 26880 1 110 890 LEU . 26880 1 111 891 ARG . 26880 1 112 892 GLU . 26880 1 113 893 ALA . 26880 1 114 894 ALA . 26880 1 115 895 GLU . 26880 1 116 896 GLY . 26880 1 117 897 LEU . 26880 1 118 898 ARG . 26880 1 119 899 MET . 26880 1 120 900 ALA . 26880 1 121 901 ILE . 26880 1 122 902 ASN . 26880 1 123 903 ALA . 26880 1 124 904 ALA . 26880 1 125 905 ALA . 26880 1 126 906 GLN . 26880 1 127 907 ASN . 26880 1 128 908 ALA . 26880 1 129 909 ILE . 26880 1 130 910 LYS . 26880 1 131 911 LYS . 26880 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 26880 1 . ILE 2 2 26880 1 . ASP 3 3 26880 1 . PRO 4 4 26880 1 . PHE 5 5 26880 1 . THR 6 6 26880 1 . ALA 7 7 26880 1 . HIS 8 8 26880 1 . ALA 9 9 26880 1 . THR 10 10 26880 1 . GLY 11 11 26880 1 . ALA 12 12 26880 1 . GLY 13 13 26880 1 . PRO 14 14 26880 1 . ALA 15 15 26880 1 . GLY 16 16 26880 1 . ARG 17 17 26880 1 . TYR 18 18 26880 1 . ASP 19 19 26880 1 . GLN 20 20 26880 1 . ALA 21 21 26880 1 . THR 22 22 26880 1 . ASP 23 23 26880 1 . THR 24 24 26880 1 . ILE 25 25 26880 1 . LEU 26 26 26880 1 . THR 27 27 26880 1 . VAL 28 28 26880 1 . ILE 29 29 26880 1 . GLU 30 30 26880 1 . ASN 31 31 26880 1 . ILE 32 32 26880 1 . PHE 33 33 26880 1 . SER 34 34 26880 1 . SER 35 35 26880 1 . MET 36 36 26880 1 . GLY 37 37 26880 1 . ASP 38 38 26880 1 . ALA 39 39 26880 1 . GLY 40 40 26880 1 . GLU 41 41 26880 1 . MET 42 42 26880 1 . VAL 43 43 26880 1 . ARG 44 44 26880 1 . GLN 45 45 26880 1 . ALA 46 46 26880 1 . ARG 47 47 26880 1 . ILE 48 48 26880 1 . LEU 49 49 26880 1 . ALA 50 50 26880 1 . GLN 51 51 26880 1 . ALA 52 52 26880 1 . VAL 53 53 26880 1 . SER 54 54 26880 1 . ASP 55 55 26880 1 . LEU 56 56 26880 1 . VAL 57 57 26880 1 . ASN 58 58 26880 1 . ALA 59 59 26880 1 . ILE 60 60 26880 1 . LYS 61 61 26880 1 . ALA 62 62 26880 1 . ASP 63 63 26880 1 . ALA 64 64 26880 1 . GLU 65 65 26880 1 . GLY 66 66 26880 1 . GLU 67 67 26880 1 . SER 68 68 26880 1 . ASP 69 69 26880 1 . LEU 70 70 26880 1 . GLU 71 71 26880 1 . ASN 72 72 26880 1 . SER 73 73 26880 1 . ARG 74 74 26880 1 . LYS 75 75 26880 1 . LEU 76 76 26880 1 . LEU 77 77 26880 1 . SER 78 78 26880 1 . ALA 79 79 26880 1 . ALA 80 80 26880 1 . LYS 81 81 26880 1 . ILE 82 82 26880 1 . LEU 83 83 26880 1 . ALA 84 84 26880 1 . ASP 85 85 26880 1 . ALA 86 86 26880 1 . VAL 87 87 26880 1 . ALA 88 88 26880 1 . LYS 89 89 26880 1 . MET 90 90 26880 1 . VAL 91 91 26880 1 . GLU 92 92 26880 1 . ALA 93 93 26880 1 . ALA 94 94 26880 1 . LYS 95 95 26880 1 . GLY 96 96 26880 1 . ALA 97 97 26880 1 . ALA 98 98 26880 1 . ALA 99 99 26880 1 . HIS 100 100 26880 1 . PRO 101 101 26880 1 . ASP 102 102 26880 1 . SER 103 103 26880 1 . GLU 104 104 26880 1 . GLU 105 105 26880 1 . GLN 106 106 26880 1 . GLN 107 107 26880 1 . GLN 108 108 26880 1 . ARG 109 109 26880 1 . LEU 110 110 26880 1 . ARG 111 111 26880 1 . GLU 112 112 26880 1 . ALA 113 113 26880 1 . ALA 114 114 26880 1 . GLU 115 115 26880 1 . GLY 116 116 26880 1 . LEU 117 117 26880 1 . ARG 118 118 26880 1 . MET 119 119 26880 1 . ALA 120 120 26880 1 . ILE 121 121 26880 1 . ASN 122 122 26880 1 . ALA 123 123 26880 1 . ALA 124 124 26880 1 . ALA 125 125 26880 1 . GLN 126 126 26880 1 . ASN 127 127 26880 1 . ALA 128 128 26880 1 . ILE 129 129 26880 1 . LYS 130 130 26880 1 . LYS 131 131 26880 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 26880 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $R3-IVVI_protein . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 26880 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 26880 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $R3-IVVI_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 STAR (DE3)' . . . . . pET151/D-TOPO . . . 26880 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26880 _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 'R3-IVVI protein' '[U-100% 13C; U-100% 15N]' . . 1 $R3-IVVI_protein . . 0.75 . . mM . . . . 26880 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26880 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 26880 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 26880 1 5 TSP [U-2H] . . . . . . 0.4 . . mM . . . . 26880 1 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 26880 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26880 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 26880 _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' 170 . mM 26880 1 pH 6.5 . pH 26880 1 pressure 1 . atm 26880 1 temperature 298 . K 26880 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26880 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26880 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26880 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 26880 _Software.ID 2 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 26880 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26880 2 'data analysis' 26880 2 processing 26880 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26880 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 26880 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26880 _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 Bruker Avance . 800 . . . 26880 1 2 spectrometer_2 Bruker DRX . 500 . . . 26880 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 26880 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26880 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26880 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26880 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26880 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26880 1 6 '2D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26880 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 26880 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26880 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26880 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26880 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 26880 _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' . . . 26880 1 2 '3D HNCACB' . . . 26880 1 4 '3D HNCO' . . . 26880 1 5 '3D HN(CA)CO' . . . 26880 1 6 '2D HN(CO)CACB' . . . 26880 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $Felix . . 26880 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE C C 13 175.777 0.050 . 1 . . . . . 782 ILE C . 26880 1 2 . 1 1 2 2 ILE CA C 13 60.973 0.050 . 1 . . . . . 782 ILE CA . 26880 1 3 . 1 1 2 2 ILE CB C 13 39.140 0.050 . 1 . . . . . 782 ILE CB . 26880 1 4 . 1 1 3 3 ASP H H 1 8.495 0.005 . 1 . . . . . 783 ASP HN . 26880 1 5 . 1 1 3 3 ASP C C 13 174.946 0.050 . 1 . . . . . 783 ASP C . 26880 1 6 . 1 1 3 3 ASP CA C 13 52.184 0.050 . 1 . . . . . 783 ASP CA . 26880 1 7 . 1 1 3 3 ASP CB C 13 41.422 0.050 . 1 . . . . . 783 ASP CB . 26880 1 8 . 1 1 3 3 ASP N N 15 126.569 0.050 . 1 . . . . . 783 ASP N . 26880 1 9 . 1 1 4 4 PRO C C 13 177.105 0.050 . 1 . . . . . 784 PRO C . 26880 1 10 . 1 1 4 4 PRO CA C 13 63.596 0.050 . 1 . . . . . 784 PRO CA . 26880 1 11 . 1 1 4 4 PRO CB C 13 32.080 0.050 . 1 . . . . . 784 PRO CB . 26880 1 12 . 1 1 5 5 PHE H H 1 8.313 0.005 . 1 . . . . . 785 PHE HN . 26880 1 13 . 1 1 5 5 PHE C C 13 176.348 0.050 . 1 . . . . . 785 PHE C . 26880 1 14 . 1 1 5 5 PHE CA C 13 58.413 0.050 . 1 . . . . . 785 PHE CA . 26880 1 15 . 1 1 5 5 PHE CB C 13 39.037 0.050 . 1 . . . . . 785 PHE CB . 26880 1 16 . 1 1 5 5 PHE N N 15 118.924 0.050 . 1 . . . . . 785 PHE N . 26880 1 17 . 1 1 6 6 THR H H 1 7.810 0.005 . 1 . . . . . 786 THR HN . 26880 1 18 . 1 1 6 6 THR C C 13 174.207 0.050 . 1 . . . . . 786 THR C . 26880 1 19 . 1 1 6 6 THR CA C 13 62.083 0.050 . 1 . . . . . 786 THR CA . 26880 1 20 . 1 1 6 6 THR CB C 13 69.882 0.050 . 1 . . . . . 786 THR CB . 26880 1 21 . 1 1 6 6 THR N N 15 115.034 0.050 . 1 . . . . . 786 THR N . 26880 1 22 . 1 1 7 7 ALA H H 1 8.138 0.005 . 1 . . . . . 787 ALA HN . 26880 1 23 . 1 1 7 7 ALA C C 13 177.463 0.050 . 1 . . . . . 787 ALA C . 26880 1 24 . 1 1 7 7 ALA CA C 13 52.831 0.050 . 1 . . . . . 787 ALA CA . 26880 1 25 . 1 1 7 7 ALA CB C 13 19.107 0.050 . 1 . . . . . 787 ALA CB . 26880 1 26 . 1 1 7 7 ALA N N 15 126.173 0.050 . 1 . . . . . 787 ALA N . 26880 1 27 . 1 1 8 8 HIS H H 1 8.234 0.005 . 1 . . . . . 788 HIS HN . 26880 1 28 . 1 1 8 8 HIS C C 13 174.909 0.050 . 1 . . . . . 788 HIS C . 26880 1 29 . 1 1 8 8 HIS CA C 13 55.862 0.050 . 1 . . . . . 788 HIS CA . 26880 1 30 . 1 1 8 8 HIS CB C 13 30.242 0.050 . 1 . . . . . 788 HIS CB . 26880 1 31 . 1 1 8 8 HIS N N 15 118.047 0.050 . 1 . . . . . 788 HIS N . 26880 1 32 . 1 1 9 9 ALA H H 1 8.316 0.005 . 1 . . . . . 789 ALA HN . 26880 1 33 . 1 1 9 9 ALA C C 13 177.998 0.050 . 1 . . . . . 789 ALA C . 26880 1 34 . 1 1 9 9 ALA CA C 13 52.727 0.050 . 1 . . . . . 789 ALA CA . 26880 1 35 . 1 1 9 9 ALA CB C 13 19.298 0.050 . 1 . . . . . 789 ALA CB . 26880 1 36 . 1 1 9 9 ALA N N 15 125.409 0.050 . 1 . . . . . 789 ALA N . 26880 1 37 . 1 1 10 10 THR H H 1 8.233 0.005 . 1 . . . . . 790 THR HN . 26880 1 38 . 1 1 10 10 THR C C 13 175.325 0.050 . 1 . . . . . 790 THR C . 26880 1 39 . 1 1 10 10 THR CA C 13 62.087 0.050 . 1 . . . . . 790 THR CA . 26880 1 40 . 1 1 10 10 THR CB C 13 69.924 0.050 . 1 . . . . . 790 THR CB . 26880 1 41 . 1 1 10 10 THR N N 15 113.193 0.050 . 1 . . . . . 790 THR N . 26880 1 42 . 1 1 11 11 GLY H H 1 8.418 0.005 . 1 . . . . . 791 GLY HN . 26880 1 43 . 1 1 11 11 GLY C C 13 173.770 0.050 . 1 . . . . . 791 GLY C . 26880 1 44 . 1 1 11 11 GLY CA C 13 45.390 0.050 . 1 . . . . . 791 GLY CA . 26880 1 45 . 1 1 11 11 GLY N N 15 111.389 0.050 . 1 . . . . . 791 GLY N . 26880 1 46 . 1 1 12 12 ALA H H 1 8.216 0.005 . 1 . . . . . 792 ALA HN . 26880 1 47 . 1 1 12 12 ALA C C 13 177.889 0.050 . 1 . . . . . 792 ALA C . 26880 1 48 . 1 1 12 12 ALA CA C 13 52.359 0.050 . 1 . . . . . 792 ALA CA . 26880 1 49 . 1 1 12 12 ALA CB C 13 19.700 0.050 . 1 . . . . . 792 ALA CB . 26880 1 50 . 1 1 12 12 ALA N N 15 123.761 0.050 . 1 . . . . . 792 ALA N . 26880 1 51 . 1 1 13 13 GLY H H 1 8.253 0.005 . 1 . . . . . 793 GLY HN . 26880 1 52 . 1 1 13 13 GLY C C 13 172.085 0.050 . 1 . . . . . 793 GLY C . 26880 1 53 . 1 1 13 13 GLY CA C 13 44.505 0.050 . 1 . . . . . 793 GLY CA . 26880 1 54 . 1 1 13 13 GLY N N 15 108.402 0.050 . 1 . . . . . 793 GLY N . 26880 1 55 . 1 1 14 14 PRO C C 13 176.877 0.050 . 1 . . . . . 794 PRO C . 26880 1 56 . 1 1 14 14 PRO CA C 13 63.168 0.050 . 1 . . . . . 794 PRO CA . 26880 1 57 . 1 1 14 14 PRO CB C 13 32.239 0.050 . 1 . . . . . 794 PRO CB . 26880 1 58 . 1 1 15 15 ALA H H 1 8.454 0.005 . 1 . . . . . 795 ALA HN . 26880 1 59 . 1 1 15 15 ALA C C 13 178.286 0.050 . 1 . . . . . 795 ALA C . 26880 1 60 . 1 1 15 15 ALA CA C 13 52.589 0.050 . 1 . . . . . 795 ALA CA . 26880 1 61 . 1 1 15 15 ALA CB C 13 19.555 0.050 . 1 . . . . . 795 ALA CB . 26880 1 62 . 1 1 15 15 ALA N N 15 124.416 0.050 . 1 . . . . . 795 ALA N . 26880 1 63 . 1 1 16 16 GLY H H 1 8.551 0.005 . 1 . . . . . 796 GLY HN . 26880 1 64 . 1 1 16 16 GLY C C 13 175.500 0.050 . 1 . . . . . 796 GLY C . 26880 1 65 . 1 1 16 16 GLY CA C 13 45.333 0.050 . 1 . . . . . 796 GLY CA . 26880 1 66 . 1 1 16 16 GLY N N 15 109.489 0.050 . 1 . . . . . 796 GLY N . 26880 1 67 . 1 1 17 17 ARG H H 1 8.250 0.005 . 1 . . . . . 797 ARG HN . 26880 1 68 . 1 1 17 17 ARG C C 13 177.245 0.050 . 1 . . . . . 797 ARG C . 26880 1 69 . 1 1 17 17 ARG CA C 13 58.355 0.050 . 1 . . . . . 797 ARG CA . 26880 1 70 . 1 1 17 17 ARG CB C 13 30.706 0.050 . 1 . . . . . 797 ARG CB . 26880 1 71 . 1 1 17 17 ARG N N 15 121.299 0.050 . 1 . . . . . 797 ARG N . 26880 1 72 . 1 1 18 18 TYR H H 1 8.498 0.005 . 1 . . . . . 798 TYR HN . 26880 1 73 . 1 1 18 18 TYR C C 13 177.201 0.050 . 1 . . . . . 798 TYR C . 26880 1 74 . 1 1 18 18 TYR CA C 13 56.233 0.050 . 1 . . . . . 798 TYR CA . 26880 1 75 . 1 1 18 18 TYR CB C 13 37.910 0.050 . 1 . . . . . 798 TYR CB . 26880 1 76 . 1 1 18 18 TYR N N 15 116.866 0.050 . 1 . . . . . 798 TYR N . 26880 1 77 . 1 1 19 19 ASP H H 1 7.663 0.005 . 1 . . . . . 799 ASP HN . 26880 1 78 . 1 1 19 19 ASP C C 13 177.532 0.050 . 1 . . . . . 799 ASP C . 26880 1 79 . 1 1 19 19 ASP CA C 13 57.858 0.050 . 1 . . . . . 799 ASP CA . 26880 1 80 . 1 1 19 19 ASP CB C 13 40.181 0.050 . 1 . . . . . 799 ASP CB . 26880 1 81 . 1 1 19 19 ASP N N 15 122.246 0.050 . 1 . . . . . 799 ASP N . 26880 1 82 . 1 1 20 20 GLN H H 1 8.541 0.005 . 1 . . . . . 800 GLN HN . 26880 1 83 . 1 1 20 20 GLN HE21 H 1 6.904 0.005 . 1 . . . . . 800 GLN HE21 . 26880 1 84 . 1 1 20 20 GLN HE22 H 1 7.574 0.005 . 1 . . . . . 800 GLN HE22 . 26880 1 85 . 1 1 20 20 GLN C C 13 178.790 0.050 . 1 . . . . . 800 GLN C . 26880 1 86 . 1 1 20 20 GLN CA C 13 59.287 0.050 . 1 . . . . . 800 GLN CA . 26880 1 87 . 1 1 20 20 GLN CB C 13 28.122 0.050 . 1 . . . . . 800 GLN CB . 26880 1 88 . 1 1 20 20 GLN CD C 13 180.524 0.050 . 1 . . . . . 800 GLN CD . 26880 1 89 . 1 1 20 20 GLN N N 15 119.463 0.050 . 1 . . . . . 800 GLN N . 26880 1 90 . 1 1 20 20 GLN NE2 N 15 112.624 0.050 . 1 . . . . . 800 GLN NE2 . 26880 1 91 . 1 1 21 21 ALA H H 1 8.351 0.005 . 1 . . . . . 801 ALA HN . 26880 1 92 . 1 1 21 21 ALA C C 13 180.716 0.050 . 1 . . . . . 801 ALA C . 26880 1 93 . 1 1 21 21 ALA CA C 13 55.032 0.050 . 1 . . . . . 801 ALA CA . 26880 1 94 . 1 1 21 21 ALA CB C 13 19.229 0.050 . 1 . . . . . 801 ALA CB . 26880 1 95 . 1 1 21 21 ALA N N 15 122.601 0.050 . 1 . . . . . 801 ALA N . 26880 1 96 . 1 1 22 22 THR H H 1 8.568 0.005 . 1 . . . . . 802 THR HN . 26880 1 97 . 1 1 22 22 THR C C 13 175.938 0.050 . 1 . . . . . 802 THR C . 26880 1 98 . 1 1 22 22 THR CA C 13 67.157 0.050 . 1 . . . . . 802 THR CA . 26880 1 99 . 1 1 22 22 THR CB C 13 68.001 0.050 . 1 . . . . . 802 THR CB . 26880 1 100 . 1 1 22 22 THR N N 15 112.112 0.050 . 1 . . . . . 802 THR N . 26880 1 101 . 1 1 23 23 ASP H H 1 8.271 0.005 . 1 . . . . . 803 ASP HN . 26880 1 102 . 1 1 23 23 ASP C C 13 179.416 0.050 . 1 . . . . . 803 ASP C . 26880 1 103 . 1 1 23 23 ASP CA C 13 58.033 0.050 . 1 . . . . . 803 ASP CA . 26880 1 104 . 1 1 23 23 ASP CB C 13 40.974 0.050 . 1 . . . . . 803 ASP CB . 26880 1 105 . 1 1 23 23 ASP N N 15 122.317 0.050 . 1 . . . . . 803 ASP N . 26880 1 106 . 1 1 24 24 THR H H 1 7.974 0.005 . 1 . . . . . 804 THR HN . 26880 1 107 . 1 1 24 24 THR C C 13 176.300 0.050 . 1 . . . . . 804 THR C . 26880 1 108 . 1 1 24 24 THR CA C 13 66.959 0.050 . 1 . . . . . 804 THR CA . 26880 1 109 . 1 1 24 24 THR CB C 13 68.899 0.050 . 1 . . . . . 804 THR CB . 26880 1 110 . 1 1 24 24 THR N N 15 116.761 0.050 . 1 . . . . . 804 THR N . 26880 1 111 . 1 1 25 25 ILE H H 1 8.126 0.005 . 1 . . . . . 805 ILE HN . 26880 1 112 . 1 1 25 25 ILE C C 13 177.113 0.050 . 1 . . . . . 805 ILE C . 26880 1 113 . 1 1 25 25 ILE CA C 13 66.535 0.050 . 1 . . . . . 805 ILE CA . 26880 1 114 . 1 1 25 25 ILE CB C 13 38.271 0.050 . 1 . . . . . 805 ILE CB . 26880 1 115 . 1 1 25 25 ILE N N 15 122.010 0.050 . 1 . . . . . 805 ILE N . 26880 1 116 . 1 1 26 26 LEU H H 1 8.609 0.005 . 1 . . . . . 806 LEU HN . 26880 1 117 . 1 1 26 26 LEU C C 13 180.425 0.050 . 1 . . . . . 806 LEU C . 26880 1 118 . 1 1 26 26 LEU CA C 13 58.749 0.050 . 1 . . . . . 806 LEU CA . 26880 1 119 . 1 1 26 26 LEU CB C 13 40.834 0.050 . 1 . . . . . 806 LEU CB . 26880 1 120 . 1 1 26 26 LEU N N 15 118.654 0.050 . 1 . . . . . 806 LEU N . 26880 1 121 . 1 1 27 27 THR H H 1 7.917 0.005 . 1 . . . . . 807 THR HN . 26880 1 122 . 1 1 27 27 THR C C 13 175.734 0.050 . 1 . . . . . 807 THR C . 26880 1 123 . 1 1 27 27 THR CA C 13 66.832 0.050 . 1 . . . . . 807 THR CA . 26880 1 124 . 1 1 27 27 THR CB C 13 68.892 0.050 . 1 . . . . . 807 THR CB . 26880 1 125 . 1 1 27 27 THR N N 15 117.028 0.050 . 1 . . . . . 807 THR N . 26880 1 126 . 1 1 28 28 VAL H H 1 8.057 0.005 . 1 . . . . . 808 VAL HN . 26880 1 127 . 1 1 28 28 VAL C C 13 178.424 0.050 . 1 . . . . . 808 VAL C . 26880 1 128 . 1 1 28 28 VAL CA C 13 67.066 0.050 . 1 . . . . . 808 VAL CA . 26880 1 129 . 1 1 28 28 VAL CB C 13 30.982 0.050 . 1 . . . . . 808 VAL CB . 26880 1 130 . 1 1 28 28 VAL N N 15 123.267 0.050 . 1 . . . . . 808 VAL N . 26880 1 131 . 1 1 29 29 ILE H H 1 8.144 0.005 . 1 . . . . . 809 ILE HN . 26880 1 132 . 1 1 29 29 ILE C C 13 177.805 0.050 . 1 . . . . . 809 ILE C . 26880 1 133 . 1 1 29 29 ILE CA C 13 67.231 0.050 . 1 . . . . . 809 ILE CA . 26880 1 134 . 1 1 29 29 ILE CB C 13 38.227 0.050 . 1 . . . . . 809 ILE CB . 26880 1 135 . 1 1 29 29 ILE N N 15 118.407 0.050 . 1 . . . . . 809 ILE N . 26880 1 136 . 1 1 30 30 GLU H H 1 7.524 0.005 . 1 . . . . . 810 GLU HN . 26880 1 137 . 1 1 30 30 GLU C C 13 179.616 0.050 . 1 . . . . . 810 GLU C . 26880 1 138 . 1 1 30 30 GLU CA C 13 59.297 0.050 . 1 . . . . . 810 GLU CA . 26880 1 139 . 1 1 30 30 GLU CB C 13 28.833 0.050 . 1 . . . . . 810 GLU CB . 26880 1 140 . 1 1 30 30 GLU N N 15 117.294 0.050 . 1 . . . . . 810 GLU N . 26880 1 141 . 1 1 31 31 ASN H H 1 8.386 0.005 . 1 . . . . . 811 ASN HN . 26880 1 142 . 1 1 31 31 ASN HD21 H 1 6.860 0.005 . 1 . . . . . 811 ASN HD21 . 26880 1 143 . 1 1 31 31 ASN HD22 H 1 7.159 0.005 . 1 . . . . . 811 ASN HD22 . 26880 1 144 . 1 1 31 31 ASN C C 13 178.790 0.050 . 1 . . . . . 811 ASN C . 26880 1 145 . 1 1 31 31 ASN CA C 13 55.324 0.050 . 1 . . . . . 811 ASN CA . 26880 1 146 . 1 1 31 31 ASN CB C 13 37.714 0.050 . 1 . . . . . 811 ASN CB . 26880 1 147 . 1 1 31 31 ASN CG C 13 175.741 0.050 . 1 . . . . . 811 ASN CG . 26880 1 148 . 1 1 31 31 ASN N N 15 119.519 0.050 . 1 . . . . . 811 ASN N . 26880 1 149 . 1 1 31 31 ASN ND2 N 15 109.341 0.050 . 1 . . . . . 811 ASN ND2 . 26880 1 150 . 1 1 32 32 ILE H H 1 8.223 0.005 . 1 . . . . . 812 ILE HN . 26880 1 151 . 1 1 32 32 ILE C C 13 177.149 0.050 . 1 . . . . . 812 ILE C . 26880 1 152 . 1 1 32 32 ILE CA C 13 66.871 0.050 . 1 . . . . . 812 ILE CA . 26880 1 153 . 1 1 32 32 ILE CB C 13 37.114 0.050 . 1 . . . . . 812 ILE CB . 26880 1 154 . 1 1 32 32 ILE N N 15 123.240 0.050 . 1 . . . . . 812 ILE N . 26880 1 155 . 1 1 33 33 PHE H H 1 7.431 0.005 . 1 . . . . . 813 PHE HN . 26880 1 156 . 1 1 33 33 PHE C C 13 179.719 0.050 . 1 . . . . . 813 PHE C . 26880 1 157 . 1 1 33 33 PHE CA C 13 62.127 0.050 . 1 . . . . . 813 PHE CA . 26880 1 158 . 1 1 33 33 PHE CB C 13 38.612 0.050 . 1 . . . . . 813 PHE CB . 26880 1 159 . 1 1 33 33 PHE N N 15 116.233 0.050 . 1 . . . . . 813 PHE N . 26880 1 160 . 1 1 34 34 SER H H 1 8.761 0.005 . 1 . . . . . 814 SER HN . 26880 1 161 . 1 1 34 34 SER C C 13 175.185 0.050 . 1 . . . . . 814 SER C . 26880 1 162 . 1 1 34 34 SER CA C 13 60.737 0.050 . 1 . . . . . 814 SER CA . 26880 1 163 . 1 1 34 34 SER CB C 13 63.103 0.050 . 1 . . . . . 814 SER CB . 26880 1 164 . 1 1 34 34 SER N N 15 115.440 0.050 . 1 . . . . . 814 SER N . 26880 1 165 . 1 1 35 35 SER H H 1 7.544 0.005 . 1 . . . . . 815 SER HN . 26880 1 166 . 1 1 35 35 SER C C 13 172.883 0.050 . 1 . . . . . 815 SER C . 26880 1 167 . 1 1 35 35 SER CA C 13 58.483 0.050 . 1 . . . . . 815 SER CA . 26880 1 168 . 1 1 35 35 SER CB C 13 63.786 0.050 . 1 . . . . . 815 SER CB . 26880 1 169 . 1 1 35 35 SER N N 15 115.971 0.050 . 1 . . . . . 815 SER N . 26880 1 170 . 1 1 36 36 MET H H 1 7.122 0.005 . 1 . . . . . 816 MET HN . 26880 1 171 . 1 1 36 36 MET C C 13 176.873 0.050 . 1 . . . . . 816 MET C . 26880 1 172 . 1 1 36 36 MET CA C 13 57.429 0.050 . 1 . . . . . 816 MET CA . 26880 1 173 . 1 1 36 36 MET CB C 13 31.889 0.050 . 1 . . . . . 816 MET CB . 26880 1 174 . 1 1 36 36 MET N N 15 119.743 0.050 . 1 . . . . . 816 MET N . 26880 1 175 . 1 1 37 37 GLY H H 1 8.242 0.005 . 1 . . . . . 817 GLY HN . 26880 1 176 . 1 1 37 37 GLY C C 13 173.513 0.050 . 1 . . . . . 817 GLY C . 26880 1 177 . 1 1 37 37 GLY CA C 13 45.253 0.050 . 1 . . . . . 817 GLY CA . 26880 1 178 . 1 1 37 37 GLY N N 15 112.793 0.050 . 1 . . . . . 817 GLY N . 26880 1 179 . 1 1 38 38 ASP H H 1 8.343 0.005 . 1 . . . . . 818 ASP HN . 26880 1 180 . 1 1 38 38 ASP C C 13 174.947 0.050 . 1 . . . . . 818 ASP C . 26880 1 181 . 1 1 38 38 ASP CA C 13 52.124 0.050 . 1 . . . . . 818 ASP CA . 26880 1 182 . 1 1 38 38 ASP CB C 13 41.032 0.050 . 1 . . . . . 818 ASP CB . 26880 1 183 . 1 1 38 38 ASP N N 15 122.503 0.050 . 1 . . . . . 818 ASP N . 26880 1 184 . 1 1 39 39 ALA H H 1 8.669 0.005 . 1 . . . . . 819 ALA HN . 26880 1 185 . 1 1 39 39 ALA C C 13 180.072 0.050 . 1 . . . . . 819 ALA C . 26880 1 186 . 1 1 39 39 ALA CA C 13 55.993 0.050 . 1 . . . . . 819 ALA CA . 26880 1 187 . 1 1 39 39 ALA CB C 13 19.156 0.050 . 1 . . . . . 819 ALA CB . 26880 1 188 . 1 1 39 39 ALA N N 15 126.772 0.050 . 1 . . . . . 819 ALA N . 26880 1 189 . 1 1 40 40 GLY H H 1 8.512 0.005 . 1 . . . . . 820 GLY HN . 26880 1 190 . 1 1 40 40 GLY C C 13 176.818 0.050 . 1 . . . . . 820 GLY C . 26880 1 191 . 1 1 40 40 GLY CA C 13 47.031 0.050 . 1 . . . . . 820 GLY CA . 26880 1 192 . 1 1 40 40 GLY N N 15 103.883 0.050 . 1 . . . . . 820 GLY N . 26880 1 193 . 1 1 41 41 GLU H H 1 7.855 0.005 . 1 . . . . . 821 GLU HN . 26880 1 194 . 1 1 41 41 GLU C C 13 178.685 0.050 . 1 . . . . . 821 GLU C . 26880 1 195 . 1 1 41 41 GLU CA C 13 57.667 0.050 . 1 . . . . . 821 GLU CA . 26880 1 196 . 1 1 41 41 GLU CB C 13 29.778 0.050 . 1 . . . . . 821 GLU CB . 26880 1 197 . 1 1 41 41 GLU N N 15 124.634 0.050 . 1 . . . . . 821 GLU N . 26880 1 198 . 1 1 42 42 MET H H 1 8.636 0.005 . 1 . . . . . 822 MET HN . 26880 1 199 . 1 1 42 42 MET C C 13 178.501 0.050 . 1 . . . . . 822 MET C . 26880 1 200 . 1 1 42 42 MET CA C 13 60.751 0.050 . 1 . . . . . 822 MET CA . 26880 1 201 . 1 1 42 42 MET CB C 13 34.084 0.050 . 1 . . . . . 822 MET CB . 26880 1 202 . 1 1 42 42 MET N N 15 119.672 0.050 . 1 . . . . . 822 MET N . 26880 1 203 . 1 1 43 43 VAL H H 1 7.848 0.005 . 1 . . . . . 823 VAL HN . 26880 1 204 . 1 1 43 43 VAL C C 13 178.012 0.050 . 1 . . . . . 823 VAL C . 26880 1 205 . 1 1 43 43 VAL CA C 13 66.762 0.050 . 1 . . . . . 823 VAL CA . 26880 1 206 . 1 1 43 43 VAL CB C 13 31.691 0.050 . 1 . . . . . 823 VAL CB . 26880 1 207 . 1 1 43 43 VAL N N 15 115.943 0.050 . 1 . . . . . 823 VAL N . 26880 1 208 . 1 1 44 44 ARG H H 1 7.967 0.005 . 1 . . . . . 824 ARG HN . 26880 1 209 . 1 1 44 44 ARG C C 13 180.106 0.050 . 1 . . . . . 824 ARG C . 26880 1 210 . 1 1 44 44 ARG CA C 13 60.460 0.050 . 1 . . . . . 824 ARG CA . 26880 1 211 . 1 1 44 44 ARG CB C 13 31.189 0.050 . 1 . . . . . 824 ARG CB . 26880 1 212 . 1 1 44 44 ARG N N 15 122.572 0.050 . 1 . . . . . 824 ARG N . 26880 1 213 . 1 1 45 45 GLN H H 1 8.557 0.005 . 1 . . . . . 825 GLN HN . 26880 1 214 . 1 1 45 45 GLN HE21 H 1 6.350 0.005 . 1 . . . . . 825 GLN HE21 . 26880 1 215 . 1 1 45 45 GLN HE22 H 1 7.476 0.005 . 1 . . . . . 825 GLN HE22 . 26880 1 216 . 1 1 45 45 GLN C C 13 178.135 0.050 . 1 . . . . . 825 GLN C . 26880 1 217 . 1 1 45 45 GLN CA C 13 58.093 0.050 . 1 . . . . . 825 GLN CA . 26880 1 218 . 1 1 45 45 GLN CB C 13 28.308 0.050 . 1 . . . . . 825 GLN CB . 26880 1 219 . 1 1 45 45 GLN CD C 13 177.952 0.050 . 1 . . . . . 825 GLN CD . 26880 1 220 . 1 1 45 45 GLN N N 15 116.713 0.050 . 1 . . . . . 825 GLN N . 26880 1 221 . 1 1 45 45 GLN NE2 N 15 110.407 0.050 . 1 . . . . . 825 GLN NE2 . 26880 1 222 . 1 1 46 46 ALA H H 1 8.353 0.005 . 1 . . . . . 826 ALA HN . 26880 1 223 . 1 1 46 46 ALA C C 13 178.974 0.050 . 1 . . . . . 826 ALA C . 26880 1 224 . 1 1 46 46 ALA CA C 13 55.508 0.050 . 1 . . . . . 826 ALA CA . 26880 1 225 . 1 1 46 46 ALA CB C 13 17.542 0.050 . 1 . . . . . 826 ALA CB . 26880 1 226 . 1 1 46 46 ALA N N 15 121.837 0.050 . 1 . . . . . 826 ALA N . 26880 1 227 . 1 1 47 47 ARG H H 1 7.985 0.005 . 1 . . . . . 827 ARG HN . 26880 1 228 . 1 1 47 47 ARG C C 13 179.871 0.050 . 1 . . . . . 827 ARG C . 26880 1 229 . 1 1 47 47 ARG CA C 13 59.748 0.050 . 1 . . . . . 827 ARG CA . 26880 1 230 . 1 1 47 47 ARG CB C 13 29.806 0.050 . 1 . . . . . 827 ARG CB . 26880 1 231 . 1 1 47 47 ARG N N 15 118.678 0.050 . 1 . . . . . 827 ARG N . 26880 1 232 . 1 1 48 48 ILE H H 1 7.688 0.005 . 1 . . . . . 828 ILE HN . 26880 1 233 . 1 1 48 48 ILE C C 13 179.081 0.050 . 1 . . . . . 828 ILE C . 26880 1 234 . 1 1 48 48 ILE CA C 13 65.448 0.050 . 1 . . . . . 828 ILE CA . 26880 1 235 . 1 1 48 48 ILE CB C 13 37.956 0.050 . 1 . . . . . 828 ILE CB . 26880 1 236 . 1 1 48 48 ILE N N 15 123.193 0.050 . 1 . . . . . 828 ILE N . 26880 1 237 . 1 1 49 49 LEU H H 1 8.757 0.005 . 1 . . . . . 829 LEU HN . 26880 1 238 . 1 1 49 49 LEU C C 13 177.810 0.050 . 1 . . . . . 829 LEU C . 26880 1 239 . 1 1 49 49 LEU CA C 13 57.859 0.050 . 1 . . . . . 829 LEU CA . 26880 1 240 . 1 1 49 49 LEU CB C 13 41.400 0.050 . 1 . . . . . 829 LEU CB . 26880 1 241 . 1 1 49 49 LEU N N 15 121.632 0.050 . 1 . . . . . 829 LEU N . 26880 1 242 . 1 1 50 50 ALA H H 1 8.319 0.005 . 1 . . . . . 830 ALA HN . 26880 1 243 . 1 1 50 50 ALA C C 13 180.607 0.050 . 1 . . . . . 830 ALA C . 26880 1 244 . 1 1 50 50 ALA CA C 13 55.575 0.050 . 1 . . . . . 830 ALA CA . 26880 1 245 . 1 1 50 50 ALA CB C 13 17.850 0.050 . 1 . . . . . 830 ALA CB . 26880 1 246 . 1 1 50 50 ALA N N 15 119.992 0.050 . 1 . . . . . 830 ALA N . 26880 1 247 . 1 1 51 51 GLN H H 1 7.752 0.005 . 1 . . . . . 831 GLN HN . 26880 1 248 . 1 1 51 51 GLN HE21 H 1 6.844 0.005 . 1 . . . . . 831 GLN HE21 . 26880 1 249 . 1 1 51 51 GLN HE22 H 1 7.681 0.005 . 1 . . . . . 831 GLN HE22 . 26880 1 250 . 1 1 51 51 GLN C C 13 177.236 0.050 . 1 . . . . . 831 GLN C . 26880 1 251 . 1 1 51 51 GLN CA C 13 58.589 0.050 . 1 . . . . . 831 GLN CA . 26880 1 252 . 1 1 51 51 GLN CB C 13 28.544 0.050 . 1 . . . . . 831 GLN CB . 26880 1 253 . 1 1 51 51 GLN CD C 13 180.340 0.050 . 1 . . . . . 831 GLN CD . 26880 1 254 . 1 1 51 51 GLN N N 15 119.084 0.050 . 1 . . . . . 831 GLN N . 26880 1 255 . 1 1 51 51 GLN NE2 N 15 114.840 0.050 . 1 . . . . . 831 GLN NE2 . 26880 1 256 . 1 1 52 52 ALA H H 1 8.480 0.005 . 1 . . . . . 832 ALA HN . 26880 1 257 . 1 1 52 52 ALA C C 13 181.884 0.050 . 1 . . . . . 832 ALA C . 26880 1 258 . 1 1 52 52 ALA CA C 13 55.155 0.050 . 1 . . . . . 832 ALA CA . 26880 1 259 . 1 1 52 52 ALA CB C 13 18.058 0.050 . 1 . . . . . 832 ALA CB . 26880 1 260 . 1 1 52 52 ALA N N 15 122.216 0.050 . 1 . . . . . 832 ALA N . 26880 1 261 . 1 1 53 53 VAL H H 1 8.895 0.005 . 1 . . . . . 833 VAL HN . 26880 1 262 . 1 1 53 53 VAL C C 13 177.183 0.050 . 1 . . . . . 833 VAL C . 26880 1 263 . 1 1 53 53 VAL CA C 13 66.740 0.050 . 1 . . . . . 833 VAL CA . 26880 1 264 . 1 1 53 53 VAL CB C 13 31.192 0.050 . 1 . . . . . 833 VAL CB . 26880 1 265 . 1 1 53 53 VAL N N 15 117.395 0.050 . 1 . . . . . 833 VAL N . 26880 1 266 . 1 1 54 54 SER H H 1 8.196 0.005 . 1 . . . . . 834 SER HN . 26880 1 267 . 1 1 54 54 SER C C 13 176.632 0.050 . 1 . . . . . 834 SER C . 26880 1 268 . 1 1 54 54 SER CA C 13 62.391 0.050 . 1 . . . . . 834 SER CA . 26880 1 269 . 1 1 54 54 SER CB C 13 62.391 0.050 . 1 . . . . . 834 SER CB . 26880 1 270 . 1 1 54 54 SER N N 15 116.812 0.050 . 1 . . . . . 834 SER N . 26880 1 271 . 1 1 55 55 ASP H H 1 8.260 0.005 . 1 . . . . . 835 ASP HN . 26880 1 272 . 1 1 55 55 ASP C C 13 179.012 0.050 . 1 . . . . . 835 ASP C . 26880 1 273 . 1 1 55 55 ASP CA C 13 57.658 0.050 . 1 . . . . . 835 ASP CA . 26880 1 274 . 1 1 55 55 ASP CB C 13 40.068 0.050 . 1 . . . . . 835 ASP CB . 26880 1 275 . 1 1 55 55 ASP N N 15 120.306 0.050 . 1 . . . . . 835 ASP N . 26880 1 276 . 1 1 56 56 LEU H H 1 7.564 0.005 . 1 . . . . . 836 LEU HN . 26880 1 277 . 1 1 56 56 LEU C C 13 177.677 0.050 . 1 . . . . . 836 LEU C . 26880 1 278 . 1 1 56 56 LEU CA C 13 57.936 0.050 . 1 . . . . . 836 LEU CA . 26880 1 279 . 1 1 56 56 LEU CB C 13 41.526 0.050 . 1 . . . . . 836 LEU CB . 26880 1 280 . 1 1 56 56 LEU N N 15 123.755 0.050 . 1 . . . . . 836 LEU N . 26880 1 281 . 1 1 57 57 VAL H H 1 9.111 0.005 . 1 . . . . . 837 VAL HN . 26880 1 282 . 1 1 57 57 VAL C C 13 177.808 0.050 . 1 . . . . . 837 VAL C . 26880 1 283 . 1 1 57 57 VAL CA C 13 67.641 0.050 . 1 . . . . . 837 VAL CA . 26880 1 284 . 1 1 57 57 VAL CB C 13 31.652 0.050 . 1 . . . . . 837 VAL CB . 26880 1 285 . 1 1 57 57 VAL N N 15 120.434 0.050 . 1 . . . . . 837 VAL N . 26880 1 286 . 1 1 58 58 ASN H H 1 8.288 0.005 . 1 . . . . . 838 ASN HN . 26880 1 287 . 1 1 58 58 ASN HD21 H 1 6.897 0.005 . 1 . . . . . 838 ASN HD21 . 26880 1 288 . 1 1 58 58 ASN HD22 H 1 7.737 0.005 . 1 . . . . . 838 ASN HD22 . 26880 1 289 . 1 1 58 58 ASN C C 13 178.239 0.050 . 1 . . . . . 838 ASN C . 26880 1 290 . 1 1 58 58 ASN CA C 13 56.200 0.050 . 1 . . . . . 838 ASN CA . 26880 1 291 . 1 1 58 58 ASN CB C 13 37.719 0.050 . 1 . . . . . 838 ASN CB . 26880 1 292 . 1 1 58 58 ASN CG C 13 176.119 0.050 . 1 . . . . . 838 ASN CG . 26880 1 293 . 1 1 58 58 ASN N N 15 116.729 0.050 . 1 . . . . . 838 ASN N . 26880 1 294 . 1 1 58 58 ASN ND2 N 15 112.979 0.050 . 1 . . . . . 838 ASN ND2 . 26880 1 295 . 1 1 59 59 ALA H H 1 7.954 0.005 . 1 . . . . . 839 ALA HN . 26880 1 296 . 1 1 59 59 ALA C C 13 179.688 0.050 . 1 . . . . . 839 ALA C . 26880 1 297 . 1 1 59 59 ALA CA C 13 55.564 0.050 . 1 . . . . . 839 ALA CA . 26880 1 298 . 1 1 59 59 ALA CB C 13 17.837 0.050 . 1 . . . . . 839 ALA CB . 26880 1 299 . 1 1 59 59 ALA N N 15 126.080 0.050 . 1 . . . . . 839 ALA N . 26880 1 300 . 1 1 60 60 ILE H H 1 8.561 0.005 . 1 . . . . . 840 ILE HN . 26880 1 301 . 1 1 60 60 ILE C C 13 178.797 0.050 . 1 . . . . . 840 ILE C . 26880 1 302 . 1 1 60 60 ILE CA C 13 65.598 0.050 . 1 . . . . . 840 ILE CA . 26880 1 303 . 1 1 60 60 ILE CB C 13 38.227 0.050 . 1 . . . . . 840 ILE CB . 26880 1 304 . 1 1 60 60 ILE N N 15 120.340 0.050 . 1 . . . . . 840 ILE N . 26880 1 305 . 1 1 61 61 LYS H H 1 8.586 0.005 . 1 . . . . . 841 LYS HN . 26880 1 306 . 1 1 61 61 LYS C C 13 179.118 0.050 . 1 . . . . . 841 LYS C . 26880 1 307 . 1 1 61 61 LYS CA C 13 60.762 0.050 . 1 . . . . . 841 LYS CA . 26880 1 308 . 1 1 61 61 LYS CB C 13 32.314 0.050 . 1 . . . . . 841 LYS CB . 26880 1 309 . 1 1 61 61 LYS N N 15 118.636 0.050 . 1 . . . . . 841 LYS N . 26880 1 310 . 1 1 62 62 ALA H H 1 7.915 0.005 . 1 . . . . . 842 ALA HN . 26880 1 311 . 1 1 62 62 ALA C C 13 181.413 0.050 . 1 . . . . . 842 ALA C . 26880 1 312 . 1 1 62 62 ALA CA C 13 55.208 0.050 . 1 . . . . . 842 ALA CA . 26880 1 313 . 1 1 62 62 ALA CB C 13 17.702 0.050 . 1 . . . . . 842 ALA CB . 26880 1 314 . 1 1 62 62 ALA N N 15 122.094 0.050 . 1 . . . . . 842 ALA N . 26880 1 315 . 1 1 63 63 ASP H H 1 8.370 0.005 . 1 . . . . . 843 ASP HN . 26880 1 316 . 1 1 63 63 ASP C C 13 179.516 0.050 . 1 . . . . . 843 ASP C . 26880 1 317 . 1 1 63 63 ASP CA C 13 57.157 0.050 . 1 . . . . . 843 ASP CA . 26880 1 318 . 1 1 63 63 ASP CB C 13 39.819 0.050 . 1 . . . . . 843 ASP CB . 26880 1 319 . 1 1 63 63 ASP N N 15 121.504 0.050 . 1 . . . . . 843 ASP N . 26880 1 320 . 1 1 64 64 ALA H H 1 8.795 0.005 . 1 . . . . . 844 ALA HN . 26880 1 321 . 1 1 64 64 ALA C C 13 180.521 0.050 . 1 . . . . . 844 ALA C . 26880 1 322 . 1 1 64 64 ALA CA C 13 55.336 0.050 . 1 . . . . . 844 ALA CA . 26880 1 323 . 1 1 64 64 ALA CB C 13 18.494 0.050 . 1 . . . . . 844 ALA CB . 26880 1 324 . 1 1 64 64 ALA N N 15 123.160 0.050 . 1 . . . . . 844 ALA N . 26880 1 325 . 1 1 65 65 GLU H H 1 7.956 0.005 . 1 . . . . . 845 GLU HN . 26880 1 326 . 1 1 65 65 GLU C C 13 177.844 0.050 . 1 . . . . . 845 GLU C . 26880 1 327 . 1 1 65 65 GLU CA C 13 58.611 0.050 . 1 . . . . . 845 GLU CA . 26880 1 328 . 1 1 65 65 GLU CB C 13 29.622 0.050 . 1 . . . . . 845 GLU CB . 26880 1 329 . 1 1 65 65 GLU N N 15 118.183 0.050 . 1 . . . . . 845 GLU N . 26880 1 330 . 1 1 66 66 GLY H H 1 7.623 0.005 . 1 . . . . . 846 GLY HN . 26880 1 331 . 1 1 66 66 GLY C C 13 174.056 0.050 . 1 . . . . . 846 GLY C . 26880 1 332 . 1 1 66 66 GLY CA C 13 45.038 0.050 . 1 . . . . . 846 GLY CA . 26880 1 333 . 1 1 66 66 GLY N N 15 104.784 0.050 . 1 . . . . . 846 GLY N . 26880 1 334 . 1 1 67 67 GLU H H 1 7.228 0.005 . 1 . . . . . 847 GLU HN . 26880 1 335 . 1 1 67 67 GLU C C 13 176.154 0.050 . 1 . . . . . 847 GLU C . 26880 1 336 . 1 1 67 67 GLU CA C 13 56.029 0.050 . 1 . . . . . 847 GLU CA . 26880 1 337 . 1 1 67 67 GLU CB C 13 30.497 0.050 . 1 . . . . . 847 GLU CB . 26880 1 338 . 1 1 67 67 GLU N N 15 122.437 0.050 . 1 . . . . . 847 GLU N . 26880 1 339 . 1 1 68 68 SER H H 1 8.467 0.005 . 1 . . . . . 848 SER HN . 26880 1 340 . 1 1 68 68 SER C C 13 174.711 0.050 . 1 . . . . . 848 SER C . 26880 1 341 . 1 1 68 68 SER CA C 13 59.598 0.050 . 1 . . . . . 848 SER CA . 26880 1 342 . 1 1 68 68 SER CB C 13 63.759 0.050 . 1 . . . . . 848 SER CB . 26880 1 343 . 1 1 68 68 SER N N 15 119.924 0.050 . 1 . . . . . 848 SER N . 26880 1 344 . 1 1 69 69 ASP H H 1 8.754 0.005 . 1 . . . . . 849 ASP HN . 26880 1 345 . 1 1 69 69 ASP C C 13 176.257 0.050 . 1 . . . . . 849 ASP C . 26880 1 346 . 1 1 69 69 ASP CA C 13 53.694 0.050 . 1 . . . . . 849 ASP CA . 26880 1 347 . 1 1 69 69 ASP CB C 13 42.369 0.050 . 1 . . . . . 849 ASP CB . 26880 1 348 . 1 1 69 69 ASP N N 15 123.825 0.050 . 1 . . . . . 849 ASP N . 26880 1 349 . 1 1 70 70 LEU H H 1 8.712 0.005 . 1 . . . . . 850 LEU HN . 26880 1 350 . 1 1 70 70 LEU C C 13 179.452 0.050 . 1 . . . . . 850 LEU C . 26880 1 351 . 1 1 70 70 LEU CA C 13 57.973 0.050 . 1 . . . . . 850 LEU CA . 26880 1 352 . 1 1 70 70 LEU CB C 13 41.998 0.050 . 1 . . . . . 850 LEU CB . 26880 1 353 . 1 1 70 70 LEU N N 15 128.666 0.050 . 1 . . . . . 850 LEU N . 26880 1 354 . 1 1 71 71 GLU H H 1 8.317 0.005 . 1 . . . . . 851 GLU HN . 26880 1 355 . 1 1 71 71 GLU C C 13 180.185 0.050 . 1 . . . . . 851 GLU C . 26880 1 356 . 1 1 71 71 GLU CA C 13 59.231 0.050 . 1 . . . . . 851 GLU CA . 26880 1 357 . 1 1 71 71 GLU CB C 13 28.866 0.050 . 1 . . . . . 851 GLU CB . 26880 1 358 . 1 1 71 71 GLU N N 15 119.168 0.050 . 1 . . . . . 851 GLU N . 26880 1 359 . 1 1 72 72 ASN H H 1 8.390 0.005 . 1 . . . . . 852 ASN HN . 26880 1 360 . 1 1 72 72 ASN HD21 H 1 7.117 0.005 . 1 . . . . . 852 ASN HD21 . 26880 1 361 . 1 1 72 72 ASN HD22 H 1 8.015 0.005 . 1 . . . . . 852 ASN HD22 . 26880 1 362 . 1 1 72 72 ASN C C 13 178.217 0.050 . 1 . . . . . 852 ASN C . 26880 1 363 . 1 1 72 72 ASN CA C 13 55.940 0.050 . 1 . . . . . 852 ASN CA . 26880 1 364 . 1 1 72 72 ASN CB C 13 38.098 0.050 . 1 . . . . . 852 ASN CB . 26880 1 365 . 1 1 72 72 ASN CG C 13 175.373 0.050 . 1 . . . . . 852 ASN CG . 26880 1 366 . 1 1 72 72 ASN N N 15 119.640 0.050 . 1 . . . . . 852 ASN N . 26880 1 367 . 1 1 72 72 ASN ND2 N 15 112.960 0.050 . 1 . . . . . 852 ASN ND2 . 26880 1 368 . 1 1 73 73 SER H H 1 8.516 0.005 . 1 . . . . . 853 SER HN . 26880 1 369 . 1 1 73 73 SER C C 13 176.227 0.050 . 1 . . . . . 853 SER C . 26880 1 370 . 1 1 73 73 SER CA C 13 62.833 0.050 . 1 . . . . . 853 SER CA . 26880 1 371 . 1 1 73 73 SER N N 15 114.985 0.050 . 1 . . . . . 853 SER N . 26880 1 372 . 1 1 74 74 ARG H H 1 8.149 0.005 . 1 . . . . . 854 ARG HN . 26880 1 373 . 1 1 74 74 ARG C C 13 179.775 0.050 . 1 . . . . . 854 ARG C . 26880 1 374 . 1 1 74 74 ARG CA C 13 60.068 0.050 . 1 . . . . . 854 ARG CA . 26880 1 375 . 1 1 74 74 ARG CB C 13 30.201 0.050 . 1 . . . . . 854 ARG CB . 26880 1 376 . 1 1 74 74 ARG N N 15 119.142 0.050 . 1 . . . . . 854 ARG N . 26880 1 377 . 1 1 75 75 LYS H H 1 7.982 0.005 . 1 . . . . . 855 LYS HN . 26880 1 378 . 1 1 75 75 LYS C C 13 180.013 0.050 . 1 . . . . . 855 LYS C . 26880 1 379 . 1 1 75 75 LYS CA C 13 60.133 0.050 . 1 . . . . . 855 LYS CA . 26880 1 380 . 1 1 75 75 LYS CB C 13 32.623 0.050 . 1 . . . . . 855 LYS CB . 26880 1 381 . 1 1 75 75 LYS N N 15 120.978 0.050 . 1 . . . . . 855 LYS N . 26880 1 382 . 1 1 76 76 LEU H H 1 8.062 0.005 . 1 . . . . . 856 LEU HN . 26880 1 383 . 1 1 76 76 LEU C C 13 178.498 0.050 . 1 . . . . . 856 LEU C . 26880 1 384 . 1 1 76 76 LEU CA C 13 58.317 0.050 . 1 . . . . . 856 LEU CA . 26880 1 385 . 1 1 76 76 LEU CB C 13 42.417 0.050 . 1 . . . . . 856 LEU CB . 26880 1 386 . 1 1 76 76 LEU N N 15 121.773 0.050 . 1 . . . . . 856 LEU N . 26880 1 387 . 1 1 77 77 LEU H H 1 8.396 0.005 . 1 . . . . . 857 LEU HN . 26880 1 388 . 1 1 77 77 LEU C C 13 180.763 0.050 . 1 . . . . . 857 LEU C . 26880 1 389 . 1 1 77 77 LEU CA C 13 58.206 0.050 . 1 . . . . . 857 LEU CA . 26880 1 390 . 1 1 77 77 LEU CB C 13 41.251 0.050 . 1 . . . . . 857 LEU CB . 26880 1 391 . 1 1 77 77 LEU N N 15 118.242 0.050 . 1 . . . . . 857 LEU N . 26880 1 392 . 1 1 78 78 SER H H 1 8.328 0.005 . 1 . . . . . 858 SER HN . 26880 1 393 . 1 1 78 78 SER C C 13 176.404 0.050 . 1 . . . . . 858 SER C . 26880 1 394 . 1 1 78 78 SER CA C 13 61.615 0.050 . 1 . . . . . 858 SER CA . 26880 1 395 . 1 1 78 78 SER CB C 13 62.645 0.050 . 1 . . . . . 858 SER CB . 26880 1 396 . 1 1 78 78 SER N N 15 115.869 0.050 . 1 . . . . . 858 SER N . 26880 1 397 . 1 1 79 79 ALA H H 1 7.890 0.005 . 1 . . . . . 859 ALA HN . 26880 1 398 . 1 1 79 79 ALA C C 13 180.201 0.050 . 1 . . . . . 859 ALA C . 26880 1 399 . 1 1 79 79 ALA CA C 13 54.980 0.050 . 1 . . . . . 859 ALA CA . 26880 1 400 . 1 1 79 79 ALA CB C 13 17.480 0.050 . 1 . . . . . 859 ALA CB . 26880 1 401 . 1 1 79 79 ALA N N 15 123.858 0.050 . 1 . . . . . 859 ALA N . 26880 1 402 . 1 1 80 80 ALA H H 1 8.386 0.005 . 1 . . . . . 860 ALA HN . 26880 1 403 . 1 1 80 80 ALA C C 13 178.769 0.050 . 1 . . . . . 860 ALA C . 26880 1 404 . 1 1 80 80 ALA CA C 13 55.370 0.050 . 1 . . . . . 860 ALA CA . 26880 1 405 . 1 1 80 80 ALA CB C 13 17.816 0.050 . 1 . . . . . 860 ALA CB . 26880 1 406 . 1 1 80 80 ALA N N 15 119.528 0.050 . 1 . . . . . 860 ALA N . 26880 1 407 . 1 1 81 81 LYS H H 1 7.754 0.005 . 1 . . . . . 861 LYS HN . 26880 1 408 . 1 1 81 81 LYS C C 13 178.484 0.050 . 1 . . . . . 861 LYS C . 26880 1 409 . 1 1 81 81 LYS CA C 13 59.509 0.050 . 1 . . . . . 861 LYS CA . 26880 1 410 . 1 1 81 81 LYS CB C 13 32.364 0.050 . 1 . . . . . 861 LYS CB . 26880 1 411 . 1 1 81 81 LYS N N 15 119.606 0.050 . 1 . . . . . 861 LYS N . 26880 1 412 . 1 1 82 82 ILE H H 1 8.009 0.005 . 1 . . . . . 862 ILE HN . 26880 1 413 . 1 1 82 82 ILE C C 13 179.805 0.050 . 1 . . . . . 862 ILE C . 26880 1 414 . 1 1 82 82 ILE CA C 13 64.634 0.050 . 1 . . . . . 862 ILE CA . 26880 1 415 . 1 1 82 82 ILE CB C 13 38.013 0.050 . 1 . . . . . 862 ILE CB . 26880 1 416 . 1 1 82 82 ILE N N 15 119.330 0.050 . 1 . . . . . 862 ILE N . 26880 1 417 . 1 1 83 83 LEU H H 1 8.003 0.005 . 1 . . . . . 863 LEU HN . 26880 1 418 . 1 1 83 83 LEU C C 13 177.481 0.050 . 1 . . . . . 863 LEU C . 26880 1 419 . 1 1 83 83 LEU CA C 13 58.365 0.050 . 1 . . . . . 863 LEU CA . 26880 1 420 . 1 1 83 83 LEU CB C 13 42.609 0.050 . 1 . . . . . 863 LEU CB . 26880 1 421 . 1 1 83 83 LEU N N 15 120.983 0.050 . 1 . . . . . 863 LEU N . 26880 1 422 . 1 1 84 84 ALA H H 1 8.187 0.005 . 1 . . . . . 864 ALA HN . 26880 1 423 . 1 1 84 84 ALA C C 13 181.272 0.050 . 1 . . . . . 864 ALA C . 26880 1 424 . 1 1 84 84 ALA CA C 13 55.096 0.050 . 1 . . . . . 864 ALA CA . 26880 1 425 . 1 1 84 84 ALA CB C 13 18.208 0.050 . 1 . . . . . 864 ALA CB . 26880 1 426 . 1 1 84 84 ALA N N 15 121.968 0.050 . 1 . . . . . 864 ALA N . 26880 1 427 . 1 1 85 85 ASP H H 1 8.420 0.005 . 1 . . . . . 865 ASP HN . 26880 1 428 . 1 1 85 85 ASP C C 13 178.738 0.050 . 1 . . . . . 865 ASP C . 26880 1 429 . 1 1 85 85 ASP CA C 13 57.179 0.050 . 1 . . . . . 865 ASP CA . 26880 1 430 . 1 1 85 85 ASP CB C 13 40.402 0.050 . 1 . . . . . 865 ASP CB . 26880 1 431 . 1 1 85 85 ASP N N 15 119.913 0.050 . 1 . . . . . 865 ASP N . 26880 1 432 . 1 1 86 86 ALA H H 1 8.371 0.005 . 1 . . . . . 866 ALA HN . 26880 1 433 . 1 1 86 86 ALA C C 13 182.262 0.050 . 1 . . . . . 866 ALA C . 26880 1 434 . 1 1 86 86 ALA CA C 13 54.923 0.050 . 1 . . . . . 866 ALA CA . 26880 1 435 . 1 1 86 86 ALA CB C 13 18.565 0.050 . 1 . . . . . 866 ALA CB . 26880 1 436 . 1 1 86 86 ALA N N 15 121.871 0.050 . 1 . . . . . 866 ALA N . 26880 1 437 . 1 1 87 87 VAL H H 1 8.917 0.005 . 1 . . . . . 867 VAL HN . 26880 1 438 . 1 1 87 87 VAL C C 13 175.843 0.050 . 1 . . . . . 867 VAL C . 26880 1 439 . 1 1 87 87 VAL CA C 13 65.299 0.050 . 1 . . . . . 867 VAL CA . 26880 1 440 . 1 1 87 87 VAL CB C 13 31.191 0.050 . 1 . . . . . 867 VAL CB . 26880 1 441 . 1 1 87 87 VAL N N 15 120.169 0.050 . 1 . . . . . 867 VAL N . 26880 1 442 . 1 1 88 88 ALA H H 1 7.549 0.005 . 1 . . . . . 868 ALA HN . 26880 1 443 . 1 1 88 88 ALA C C 13 180.904 0.050 . 1 . . . . . 868 ALA C . 26880 1 444 . 1 1 88 88 ALA CA C 13 55.663 0.050 . 1 . . . . . 868 ALA CA . 26880 1 445 . 1 1 88 88 ALA CB C 13 17.610 0.050 . 1 . . . . . 868 ALA CB . 26880 1 446 . 1 1 88 88 ALA N N 15 126.788 0.050 . 1 . . . . . 868 ALA N . 26880 1 447 . 1 1 89 89 LYS H H 1 7.518 0.005 . 1 . . . . . 869 LYS HN . 26880 1 448 . 1 1 89 89 LYS C C 13 179.575 0.050 . 1 . . . . . 869 LYS C . 26880 1 449 . 1 1 89 89 LYS CA C 13 59.156 0.050 . 1 . . . . . 869 LYS CA . 26880 1 450 . 1 1 89 89 LYS CB C 13 32.641 0.050 . 1 . . . . . 869 LYS CB . 26880 1 451 . 1 1 89 89 LYS N N 15 116.914 0.050 . 1 . . . . . 869 LYS N . 26880 1 452 . 1 1 90 90 MET H H 1 7.751 0.005 . 1 . . . . . 870 MET HN . 26880 1 453 . 1 1 90 90 MET C C 13 176.818 0.050 . 1 . . . . . 870 MET C . 26880 1 454 . 1 1 90 90 MET CA C 13 58.602 0.050 . 1 . . . . . 870 MET CA . 26880 1 455 . 1 1 90 90 MET CB C 13 32.309 0.050 . 1 . . . . . 870 MET CB . 26880 1 456 . 1 1 90 90 MET N N 15 119.659 0.050 . 1 . . . . . 870 MET N . 26880 1 457 . 1 1 91 91 VAL H H 1 8.916 0.005 . 1 . . . . . 871 VAL HN . 26880 1 458 . 1 1 91 91 VAL C C 13 178.137 0.050 . 1 . . . . . 871 VAL C . 26880 1 459 . 1 1 91 91 VAL CA C 13 67.666 0.050 . 1 . . . . . 871 VAL CA . 26880 1 460 . 1 1 91 91 VAL CB C 13 31.689 0.050 . 1 . . . . . 871 VAL CB . 26880 1 461 . 1 1 91 91 VAL N N 15 120.874 0.050 . 1 . . . . . 871 VAL N . 26880 1 462 . 1 1 92 92 GLU H H 1 7.753 0.005 . 1 . . . . . 872 GLU HN . 26880 1 463 . 1 1 92 92 GLU C C 13 179.631 0.050 . 1 . . . . . 872 GLU C . 26880 1 464 . 1 1 92 92 GLU CA C 13 59.358 0.050 . 1 . . . . . 872 GLU CA . 26880 1 465 . 1 1 92 92 GLU CB C 13 29.529 0.050 . 1 . . . . . 872 GLU CB . 26880 1 466 . 1 1 92 92 GLU N N 15 118.213 0.050 . 1 . . . . . 872 GLU N . 26880 1 467 . 1 1 93 93 ALA H H 1 8.140 0.005 . 1 . . . . . 873 ALA HN . 26880 1 468 . 1 1 93 93 ALA C C 13 180.022 0.050 . 1 . . . . . 873 ALA C . 26880 1 469 . 1 1 93 93 ALA CA C 13 54.623 0.050 . 1 . . . . . 873 ALA CA . 26880 1 470 . 1 1 93 93 ALA CB C 13 18.078 0.050 . 1 . . . . . 873 ALA CB . 26880 1 471 . 1 1 93 93 ALA N N 15 122.089 0.050 . 1 . . . . . 873 ALA N . 26880 1 472 . 1 1 94 94 ALA H H 1 8.934 0.005 . 1 . . . . . 874 ALA HN . 26880 1 473 . 1 1 94 94 ALA C C 13 178.810 0.050 . 1 . . . . . 874 ALA C . 26880 1 474 . 1 1 94 94 ALA CA C 13 55.476 0.050 . 1 . . . . . 874 ALA CA . 26880 1 475 . 1 1 94 94 ALA CB C 13 17.606 0.050 . 1 . . . . . 874 ALA CB . 26880 1 476 . 1 1 94 94 ALA N N 15 122.588 0.050 . 1 . . . . . 874 ALA N . 26880 1 477 . 1 1 95 95 LYS H H 1 8.068 0.005 . 1 . . . . . 875 LYS HN . 26880 1 478 . 1 1 95 95 LYS C C 13 180.259 0.050 . 1 . . . . . 875 LYS C . 26880 1 479 . 1 1 95 95 LYS CA C 13 60.221 0.050 . 1 . . . . . 875 LYS CA . 26880 1 480 . 1 1 95 95 LYS CB C 13 32.416 0.050 . 1 . . . . . 875 LYS CB . 26880 1 481 . 1 1 95 95 LYS N N 15 117.311 0.050 . 1 . . . . . 875 LYS N . 26880 1 482 . 1 1 96 96 GLY H H 1 8.059 0.005 . 1 . . . . . 876 GLY HN . 26880 1 483 . 1 1 96 96 GLY C C 13 175.883 0.050 . 1 . . . . . 876 GLY C . 26880 1 484 . 1 1 96 96 GLY CA C 13 47.460 0.050 . 1 . . . . . 876 GLY CA . 26880 1 485 . 1 1 96 96 GLY N N 15 107.703 0.050 . 1 . . . . . 876 GLY N . 26880 1 486 . 1 1 97 97 ALA H H 1 8.291 0.005 . 1 . . . . . 877 ALA HN . 26880 1 487 . 1 1 97 97 ALA C C 13 178.695 0.050 . 1 . . . . . 877 ALA C . 26880 1 488 . 1 1 97 97 ALA CA C 13 54.538 0.050 . 1 . . . . . 877 ALA CA . 26880 1 489 . 1 1 97 97 ALA CB C 13 18.334 0.050 . 1 . . . . . 877 ALA CB . 26880 1 490 . 1 1 97 97 ALA N N 15 123.915 0.050 . 1 . . . . . 877 ALA N . 26880 1 491 . 1 1 98 98 ALA H H 1 8.084 0.005 . 1 . . . . . 878 ALA HN . 26880 1 492 . 1 1 98 98 ALA C C 13 179.070 0.050 . 1 . . . . . 878 ALA C . 26880 1 493 . 1 1 98 98 ALA CA C 13 54.254 0.050 . 1 . . . . . 878 ALA CA . 26880 1 494 . 1 1 98 98 ALA CB C 13 19.006 0.050 . 1 . . . . . 878 ALA CB . 26880 1 495 . 1 1 98 98 ALA N N 15 118.903 0.050 . 1 . . . . . 878 ALA N . 26880 1 496 . 1 1 99 99 ALA H H 1 7.296 0.005 . 1 . . . . . 879 ALA HN . 26880 1 497 . 1 1 99 99 ALA C C 13 177.710 0.050 . 1 . . . . . 879 ALA C . 26880 1 498 . 1 1 99 99 ALA CA C 13 53.355 0.050 . 1 . . . . . 879 ALA CA . 26880 1 499 . 1 1 99 99 ALA CB C 13 19.207 0.050 . 1 . . . . . 879 ALA CB . 26880 1 500 . 1 1 99 99 ALA N N 15 116.676 0.050 . 1 . . . . . 879 ALA N . 26880 1 501 . 1 1 100 100 HIS H H 1 7.360 0.005 . 1 . . . . . 880 HIS HN . 26880 1 502 . 1 1 100 100 HIS C C 13 172.553 0.050 . 1 . . . . . 880 HIS C . 26880 1 503 . 1 1 100 100 HIS CA C 13 52.986 0.050 . 1 . . . . . 880 HIS CA . 26880 1 504 . 1 1 100 100 HIS CB C 13 29.579 0.050 . 1 . . . . . 880 HIS CB . 26880 1 505 . 1 1 100 100 HIS N N 15 113.764 0.050 . 1 . . . . . 880 HIS N . 26880 1 506 . 1 1 101 101 PRO C C 13 176.923 0.050 . 1 . . . . . 881 PRO C . 26880 1 507 . 1 1 101 101 PRO CA C 13 64.868 0.050 . 1 . . . . . 881 PRO CA . 26880 1 508 . 1 1 101 101 PRO CB C 13 32.080 0.050 . 1 . . . . . 881 PRO CB . 26880 1 509 . 1 1 102 102 ASP H H 1 8.620 0.005 . 1 . . . . . 882 ASP HN . 26880 1 510 . 1 1 102 102 ASP C C 13 176.022 0.050 . 1 . . . . . 882 ASP C . 26880 1 511 . 1 1 102 102 ASP CA C 13 53.489 0.050 . 1 . . . . . 882 ASP CA . 26880 1 512 . 1 1 102 102 ASP CB C 13 40.514 0.050 . 1 . . . . . 882 ASP CB . 26880 1 513 . 1 1 102 102 ASP N N 15 115.292 0.050 . 1 . . . . . 882 ASP N . 26880 1 514 . 1 1 103 103 SER H H 1 7.516 0.005 . 1 . . . . . 883 SER HN . 26880 1 515 . 1 1 103 103 SER C C 13 175.982 0.050 . 1 . . . . . 883 SER C . 26880 1 516 . 1 1 103 103 SER CA C 13 56.464 0.050 . 1 . . . . . 883 SER CA . 26880 1 517 . 1 1 103 103 SER CB C 13 63.065 0.050 . 1 . . . . . 883 SER CB . 26880 1 518 . 1 1 103 103 SER N N 15 113.617 0.050 . 1 . . . . . 883 SER N . 26880 1 519 . 1 1 104 104 GLU H H 1 9.326 0.005 . 1 . . . . . 884 GLU HN . 26880 1 520 . 1 1 104 104 GLU C C 13 178.936 0.050 . 1 . . . . . 884 GLU C . 26880 1 521 . 1 1 104 104 GLU CA C 13 59.728 0.050 . 1 . . . . . 884 GLU CA . 26880 1 522 . 1 1 104 104 GLU CB C 13 29.319 0.050 . 1 . . . . . 884 GLU CB . 26880 1 523 . 1 1 104 104 GLU N N 15 133.522 0.050 . 1 . . . . . 884 GLU N . 26880 1 524 . 1 1 105 105 GLU H H 1 8.606 0.005 . 1 . . . . . 885 GLU HN . 26880 1 525 . 1 1 105 105 GLU C C 13 179.397 0.050 . 1 . . . . . 885 GLU C . 26880 1 526 . 1 1 105 105 GLU CA C 13 59.807 0.050 . 1 . . . . . 885 GLU CA . 26880 1 527 . 1 1 105 105 GLU CB C 13 29.418 0.050 . 1 . . . . . 885 GLU CB . 26880 1 528 . 1 1 105 105 GLU N N 15 120.335 0.050 . 1 . . . . . 885 GLU N . 26880 1 529 . 1 1 106 106 GLN H H 1 7.980 0.005 . 1 . . . . . 886 GLN HN . 26880 1 530 . 1 1 106 106 GLN HE21 H 1 6.938 0.005 . 1 . . . . . 886 GLN HE21 . 26880 1 531 . 1 1 106 106 GLN HE22 H 1 7.371 0.005 . 1 . . . . . 886 GLN HE22 . 26880 1 532 . 1 1 106 106 GLN C C 13 179.459 0.050 . 1 . . . . . 886 GLN C . 26880 1 533 . 1 1 106 106 GLN CA C 13 58.118 0.050 . 1 . . . . . 886 GLN CA . 26880 1 534 . 1 1 106 106 GLN CB C 13 27.490 0.050 . 1 . . . . . 886 GLN CB . 26880 1 535 . 1 1 106 106 GLN CD C 13 178.365 0.050 . 1 . . . . . 886 GLN CD . 26880 1 536 . 1 1 106 106 GLN N N 15 117.559 0.050 . 1 . . . . . 886 GLN N . 26880 1 537 . 1 1 106 106 GLN NE2 N 15 111.579 0.050 . 1 . . . . . 886 GLN NE2 . 26880 1 538 . 1 1 107 107 GLN H H 1 7.919 0.005 . 1 . . . . . 887 GLN HN . 26880 1 539 . 1 1 107 107 GLN HE21 H 1 6.860 0.005 . 1 . . . . . 887 GLN HE21 . 26880 1 540 . 1 1 107 107 GLN HE22 H 1 7.447 0.005 . 1 . . . . . 887 GLN HE22 . 26880 1 541 . 1 1 107 107 GLN C C 13 178.756 0.050 . 1 . . . . . 887 GLN C . 26880 1 542 . 1 1 107 107 GLN CA C 13 59.356 0.050 . 1 . . . . . 887 GLN CA . 26880 1 543 . 1 1 107 107 GLN CB C 13 27.735 0.050 . 1 . . . . . 887 GLN CB . 26880 1 544 . 1 1 107 107 GLN CD C 13 179.222 0.050 . 1 . . . . . 887 GLN CD . 26880 1 545 . 1 1 107 107 GLN N N 15 119.637 0.050 . 1 . . . . . 887 GLN N . 26880 1 546 . 1 1 107 107 GLN NE2 N 15 111.684 0.050 . 1 . . . . . 887 GLN NE2 . 26880 1 547 . 1 1 108 108 GLN H H 1 8.430 0.005 . 1 . . . . . 888 GLN HN . 26880 1 548 . 1 1 108 108 GLN HE21 H 1 6.866 0.005 . 1 . . . . . 888 GLN HE21 . 26880 1 549 . 1 1 108 108 GLN HE22 H 1 7.835 0.005 . 1 . . . . . 888 GLN HE22 . 26880 1 550 . 1 1 108 108 GLN C C 13 178.520 0.050 . 1 . . . . . 888 GLN C . 26880 1 551 . 1 1 108 108 GLN CA C 13 59.169 0.050 . 1 . . . . . 888 GLN CA . 26880 1 552 . 1 1 108 108 GLN CB C 13 27.483 0.050 . 1 . . . . . 888 GLN CB . 26880 1 553 . 1 1 108 108 GLN CD C 13 179.958 0.050 . 1 . . . . . 888 GLN CD . 26880 1 554 . 1 1 108 108 GLN N N 15 120.642 0.050 . 1 . . . . . 888 GLN N . 26880 1 555 . 1 1 108 108 GLN NE2 N 15 112.281 0.050 . 1 . . . . . 888 GLN NE2 . 26880 1 556 . 1 1 109 109 ARG H H 1 8.130 0.005 . 1 . . . . . 889 ARG HN . 26880 1 557 . 1 1 109 109 ARG C C 13 179.724 0.050 . 1 . . . . . 889 ARG C . 26880 1 558 . 1 1 109 109 ARG CA C 13 59.264 0.050 . 1 . . . . . 889 ARG CA . 26880 1 559 . 1 1 109 109 ARG CB C 13 30.360 0.050 . 1 . . . . . 889 ARG CB . 26880 1 560 . 1 1 109 109 ARG N N 15 119.274 0.050 . 1 . . . . . 889 ARG N . 26880 1 561 . 1 1 110 110 LEU H H 1 7.908 0.005 . 1 . . . . . 890 LEU HN . 26880 1 562 . 1 1 110 110 LEU C C 13 177.927 0.050 . 1 . . . . . 890 LEU C . 26880 1 563 . 1 1 110 110 LEU CA C 13 58.390 0.050 . 1 . . . . . 890 LEU CA . 26880 1 564 . 1 1 110 110 LEU CB C 13 41.694 0.050 . 1 . . . . . 890 LEU CB . 26880 1 565 . 1 1 110 110 LEU N N 15 121.395 0.050 . 1 . . . . . 890 LEU N . 26880 1 566 . 1 1 111 111 ARG H H 1 8.202 0.005 . 1 . . . . . 891 ARG HN . 26880 1 567 . 1 1 111 111 ARG C C 13 179.495 0.050 . 1 . . . . . 891 ARG C . 26880 1 568 . 1 1 111 111 ARG CA C 13 60.934 0.050 . 1 . . . . . 891 ARG CA . 26880 1 569 . 1 1 111 111 ARG CB C 13 30.142 0.050 . 1 . . . . . 891 ARG CB . 26880 1 570 . 1 1 111 111 ARG N N 15 119.745 0.050 . 1 . . . . . 891 ARG N . 26880 1 571 . 1 1 112 112 GLU H H 1 8.597 0.005 . 1 . . . . . 892 GLU HN . 26880 1 572 . 1 1 112 112 GLU C C 13 180.055 0.050 . 1 . . . . . 892 GLU C . 26880 1 573 . 1 1 112 112 GLU CA C 13 59.385 0.050 . 1 . . . . . 892 GLU CA . 26880 1 574 . 1 1 112 112 GLU CB C 13 29.813 0.050 . 1 . . . . . 892 GLU CB . 26880 1 575 . 1 1 112 112 GLU N N 15 119.443 0.050 . 1 . . . . . 892 GLU N . 26880 1 576 . 1 1 113 113 ALA H H 1 8.530 0.005 . 1 . . . . . 893 ALA HN . 26880 1 577 . 1 1 113 113 ALA C C 13 181.091 0.050 . 1 . . . . . 893 ALA C . 26880 1 578 . 1 1 113 113 ALA CA C 13 54.578 0.050 . 1 . . . . . 893 ALA CA . 26880 1 579 . 1 1 113 113 ALA CB C 13 17.989 0.050 . 1 . . . . . 893 ALA CB . 26880 1 580 . 1 1 113 113 ALA N N 15 122.877 0.050 . 1 . . . . . 893 ALA N . 26880 1 581 . 1 1 114 114 ALA H H 1 8.763 0.005 . 1 . . . . . 894 ALA HN . 26880 1 582 . 1 1 114 114 ALA C C 13 179.305 0.050 . 1 . . . . . 894 ALA C . 26880 1 583 . 1 1 114 114 ALA CA C 13 55.992 0.050 . 1 . . . . . 894 ALA CA . 26880 1 584 . 1 1 114 114 ALA CB C 13 18.802 0.050 . 1 . . . . . 894 ALA CB . 26880 1 585 . 1 1 114 114 ALA N N 15 124.273 0.050 . 1 . . . . . 894 ALA N . 26880 1 586 . 1 1 115 115 GLU H H 1 8.181 0.005 . 1 . . . . . 895 GLU HN . 26880 1 587 . 1 1 115 115 GLU C C 13 179.577 0.050 . 1 . . . . . 895 GLU C . 26880 1 588 . 1 1 115 115 GLU CA C 13 59.263 0.050 . 1 . . . . . 895 GLU CA . 26880 1 589 . 1 1 115 115 GLU CB C 13 29.091 0.050 . 1 . . . . . 895 GLU CB . 26880 1 590 . 1 1 115 115 GLU N N 15 119.875 0.050 . 1 . . . . . 895 GLU N . 26880 1 591 . 1 1 116 116 GLY H H 1 8.281 0.005 . 1 . . . . . 896 GLY HN . 26880 1 592 . 1 1 116 116 GLY C C 13 176.918 0.050 . 1 . . . . . 896 GLY C . 26880 1 593 . 1 1 116 116 GLY CA C 13 47.187 0.050 . 1 . . . . . 896 GLY CA . 26880 1 594 . 1 1 116 116 GLY N N 15 106.347 0.050 . 1 . . . . . 896 GLY N . 26880 1 595 . 1 1 117 117 LEU H H 1 8.068 0.005 . 1 . . . . . 897 LEU HN . 26880 1 596 . 1 1 117 117 LEU C C 13 177.514 0.050 . 1 . . . . . 897 LEU C . 26880 1 597 . 1 1 117 117 LEU CA C 13 57.630 0.050 . 1 . . . . . 897 LEU CA . 26880 1 598 . 1 1 117 117 LEU CB C 13 41.509 0.050 . 1 . . . . . 897 LEU CB . 26880 1 599 . 1 1 117 117 LEU N N 15 123.433 0.050 . 1 . . . . . 897 LEU N . 26880 1 600 . 1 1 118 118 ARG H H 1 8.737 0.005 . 1 . . . . . 898 ARG HN . 26880 1 601 . 1 1 118 118 ARG C C 13 178.939 0.050 . 1 . . . . . 898 ARG C . 26880 1 602 . 1 1 118 118 ARG CA C 13 60.943 0.050 . 1 . . . . . 898 ARG CA . 26880 1 603 . 1 1 118 118 ARG CB C 13 30.062 0.050 . 1 . . . . . 898 ARG CB . 26880 1 604 . 1 1 118 118 ARG N N 15 120.778 0.050 . 1 . . . . . 898 ARG N . 26880 1 605 . 1 1 119 119 MET H H 1 8.336 0.005 . 1 . . . . . 899 MET HN . 26880 1 606 . 1 1 119 119 MET C C 13 179.060 0.050 . 1 . . . . . 899 MET C . 26880 1 607 . 1 1 119 119 MET CA C 13 58.782 0.050 . 1 . . . . . 899 MET CA . 26880 1 608 . 1 1 119 119 MET CB C 13 32.500 0.050 . 1 . . . . . 899 MET CB . 26880 1 609 . 1 1 119 119 MET N N 15 117.215 0.050 . 1 . . . . . 899 MET N . 26880 1 610 . 1 1 120 120 ALA H H 1 7.939 0.005 . 1 . . . . . 900 ALA HN . 26880 1 611 . 1 1 120 120 ALA C C 13 180.181 0.050 . 1 . . . . . 900 ALA C . 26880 1 612 . 1 1 120 120 ALA CA C 13 55.022 0.050 . 1 . . . . . 900 ALA CA . 26880 1 613 . 1 1 120 120 ALA CB C 13 19.024 0.050 . 1 . . . . . 900 ALA CB . 26880 1 614 . 1 1 120 120 ALA N N 15 123.252 0.050 . 1 . . . . . 900 ALA N . 26880 1 615 . 1 1 121 121 ILE H H 1 8.572 0.005 . 1 . . . . . 901 ILE HN . 26880 1 616 . 1 1 121 121 ILE C C 13 177.216 0.050 . 1 . . . . . 901 ILE C . 26880 1 617 . 1 1 121 121 ILE CA C 13 63.684 0.050 . 1 . . . . . 901 ILE CA . 26880 1 618 . 1 1 121 121 ILE CB C 13 37.010 0.050 . 1 . . . . . 901 ILE CB . 26880 1 619 . 1 1 121 121 ILE N N 15 119.903 0.050 . 1 . . . . . 901 ILE N . 26880 1 620 . 1 1 122 122 ASN H H 1 8.048 0.005 . 1 . . . . . 902 ASN HN . 26880 1 621 . 1 1 122 122 ASN HD21 H 1 6.824 0.005 . 1 . . . . . 902 ASN HD21 . 26880 1 622 . 1 1 122 122 ASN HD22 H 1 7.533 0.005 . 1 . . . . . 902 ASN HD22 . 26880 1 623 . 1 1 122 122 ASN C C 13 177.681 0.050 . 1 . . . . . 902 ASN C . 26880 1 624 . 1 1 122 122 ASN CA C 13 56.358 0.050 . 1 . . . . . 902 ASN CA . 26880 1 625 . 1 1 122 122 ASN CB C 13 38.458 0.050 . 1 . . . . . 902 ASN CB . 26880 1 626 . 1 1 122 122 ASN CG C 13 175.744 0.050 . 1 . . . . . 902 ASN CG . 26880 1 627 . 1 1 122 122 ASN N N 15 119.194 0.050 . 1 . . . . . 902 ASN N . 26880 1 628 . 1 1 122 122 ASN ND2 N 15 111.333 0.050 . 1 . . . . . 902 ASN ND2 . 26880 1 629 . 1 1 123 123 ALA H H 1 8.092 0.005 . 1 . . . . . 903 ALA HN . 26880 1 630 . 1 1 123 123 ALA C C 13 180.097 0.050 . 1 . . . . . 903 ALA C . 26880 1 631 . 1 1 123 123 ALA CA C 13 54.812 0.050 . 1 . . . . . 903 ALA CA . 26880 1 632 . 1 1 123 123 ALA CB C 13 18.230 0.050 . 1 . . . . . 903 ALA CB . 26880 1 633 . 1 1 123 123 ALA N N 15 121.083 0.050 . 1 . . . . . 903 ALA N . 26880 1 634 . 1 1 124 124 ALA H H 1 7.923 0.005 . 1 . . . . . 904 ALA HN . 26880 1 635 . 1 1 124 124 ALA C C 13 178.748 0.050 . 1 . . . . . 904 ALA C . 26880 1 636 . 1 1 124 124 ALA CA C 13 54.779 0.050 . 1 . . . . . 904 ALA CA . 26880 1 637 . 1 1 124 124 ALA CB C 13 18.038 0.050 . 1 . . . . . 904 ALA CB . 26880 1 638 . 1 1 124 124 ALA N N 15 120.250 0.050 . 1 . . . . . 904 ALA N . 26880 1 639 . 1 1 125 125 ALA H H 1 8.133 0.005 . 1 . . . . . 905 ALA HN . 26880 1 640 . 1 1 125 125 ALA C C 13 179.493 0.050 . 1 . . . . . 905 ALA C . 26880 1 641 . 1 1 125 125 ALA CA C 13 54.356 0.050 . 1 . . . . . 905 ALA CA . 26880 1 642 . 1 1 125 125 ALA CB C 13 18.802 0.050 . 1 . . . . . 905 ALA CB . 26880 1 643 . 1 1 125 125 ALA N N 15 118.515 0.050 . 1 . . . . . 905 ALA N . 26880 1 644 . 1 1 126 126 GLN H H 1 7.886 0.005 . 1 . . . . . 906 GLN HN . 26880 1 645 . 1 1 126 126 GLN HE21 H 1 6.866 0.005 . 1 . . . . . 906 GLN HE21 . 26880 1 646 . 1 1 126 126 GLN HE22 H 1 7.494 0.005 . 1 . . . . . 906 GLN HE22 . 26880 1 647 . 1 1 126 126 GLN C C 13 177.010 0.050 . 1 . . . . . 906 GLN C . 26880 1 648 . 1 1 126 126 GLN CA C 13 57.158 0.050 . 1 . . . . . 906 GLN CA . 26880 1 649 . 1 1 126 126 GLN CB C 13 28.806 0.050 . 1 . . . . . 906 GLN CB . 26880 1 650 . 1 1 126 126 GLN CD C 13 180.434 0.050 . 1 . . . . . 906 GLN CD . 26880 1 651 . 1 1 126 126 GLN N N 15 115.883 0.050 . 1 . . . . . 906 GLN N . 26880 1 652 . 1 1 126 126 GLN NE2 N 15 112.268 0.050 . 1 . . . . . 906 GLN NE2 . 26880 1 653 . 1 1 127 127 ASN H H 1 7.953 0.005 . 1 . . . . . 907 ASN HN . 26880 1 654 . 1 1 127 127 ASN HD21 H 1 6.998 0.005 . 1 . . . . . 907 ASN HD21 . 26880 1 655 . 1 1 127 127 ASN HD22 H 1 7.531 0.005 . 1 . . . . . 907 ASN HD22 . 26880 1 656 . 1 1 127 127 ASN C C 13 174.728 0.050 . 1 . . . . . 907 ASN C . 26880 1 657 . 1 1 127 127 ASN CA C 13 54.157 0.050 . 1 . . . . . 907 ASN CA . 26880 1 658 . 1 1 127 127 ASN CB C 13 39.532 0.050 . 1 . . . . . 907 ASN CB . 26880 1 659 . 1 1 127 127 ASN CG C 13 176.733 0.050 . 1 . . . . . 907 ASN CG . 26880 1 660 . 1 1 127 127 ASN N N 15 116.961 0.050 . 1 . . . . . 907 ASN N . 26880 1 661 . 1 1 127 127 ASN ND2 N 15 112.394 0.050 . 1 . . . . . 907 ASN ND2 . 26880 1 662 . 1 1 128 128 ALA H H 1 7.919 0.005 . 1 . . . . . 908 ALA HN . 26880 1 663 . 1 1 128 128 ALA C C 13 177.061 0.050 . 1 . . . . . 908 ALA C . 26880 1 664 . 1 1 128 128 ALA CA C 13 52.670 0.050 . 1 . . . . . 908 ALA CA . 26880 1 665 . 1 1 128 128 ALA CB C 13 19.875 0.050 . 1 . . . . . 908 ALA CB . 26880 1 666 . 1 1 128 128 ALA N N 15 122.202 0.050 . 1 . . . . . 908 ALA N . 26880 1 667 . 1 1 129 129 ILE H H 1 7.824 0.005 . 1 . . . . . 909 ILE HN . 26880 1 668 . 1 1 129 129 ILE C C 13 175.968 0.050 . 1 . . . . . 909 ILE C . 26880 1 669 . 1 1 129 129 ILE CA C 13 61.235 0.050 . 1 . . . . . 909 ILE CA . 26880 1 670 . 1 1 129 129 ILE CB C 13 38.642 0.050 . 1 . . . . . 909 ILE CB . 26880 1 671 . 1 1 129 129 ILE N N 15 118.803 0.050 . 1 . . . . . 909 ILE N . 26880 1 672 . 1 1 130 130 LYS H H 1 8.428 0.005 . 1 . . . . . 910 LYS HN . 26880 1 673 . 1 1 130 130 LYS C C 13 175.407 0.050 . 1 . . . . . 910 LYS C . 26880 1 674 . 1 1 130 130 LYS CA C 13 56.366 0.050 . 1 . . . . . 910 LYS CA . 26880 1 675 . 1 1 130 130 LYS CB C 13 33.051 0.050 . 1 . . . . . 910 LYS CB . 26880 1 676 . 1 1 130 130 LYS N N 15 126.727 0.050 . 1 . . . . . 910 LYS N . 26880 1 677 . 1 1 131 131 LYS H H 1 8.072 0.005 . 1 . . . . . 911 LYS HN . 26880 1 678 . 1 1 131 131 LYS C C 13 181.297 0.050 . 1 . . . . . 911 LYS C . 26880 1 679 . 1 1 131 131 LYS CA C 13 57.741 0.050 . 1 . . . . . 911 LYS CA . 26880 1 680 . 1 1 131 131 LYS CB C 13 33.882 0.050 . 1 . . . . . 911 LYS CB . 26880 1 681 . 1 1 131 131 LYS N N 15 129.056 0.050 . 1 . . . . . 911 LYS N . 26880 1 stop_ save_