data_50774 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50774 _Entry.Title ; Full assignment of 13C,15N-labeled Mg2+-free oncogenic mutant human KRas4B-G12C(1-169) bound to GDP in open conformation at physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-17 _Entry.Accession_date 2021-02-17 _Entry.Last_release_date 2021-02-17 _Entry.Original_release_date 2021-02-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gyula Palfy . . . 0000-0003-1590-5331 50774 2 Hanna Akontz-Kiss . . . . 50774 3 Istvan Vida . . . 0000-0002-7886-5392 50774 4 Andras Perczel . . . 0000-0003-1252-6416 50774 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50774 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 597 50774 '15N chemical shifts' 163 50774 '1H chemical shifts' 226 50774 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-12-28 2021-02-17 update BMRB 'update entry citation' 50774 1 . . 2022-07-05 2021-02-17 original author 'original release' 50774 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50773 'Backbone 1H, 15N assignment of 15N-labeled oncogenic mutant human KRas4B-G12V(1-169) bound to GTP' 50774 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50774 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35781716 _Citation.DOI 10.1002/chem.202201449 _Citation.Full_citation . _Citation.Title ; The Importance of Mg2+-free State in Nucleotide Exchange of Oncogenic K-Ras Mutants ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry - A European Journal' _Citation.Journal_volume 28 _Citation.Journal_issue 59 _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 e202201449 _Citation.Page_last e202201449 _Citation.Year 2022 _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 Gyula Palfy . . . . 50774 1 2 Dora Menyhard . K. . . 50774 1 3 Hanna Akontz-Kiss . . . . 50774 1 4 Istvan Vida . . . . 50774 1 5 Gyula Batta . . . . 50774 1 6 Orsolya Toke . . . . 50774 1 7 Andras Perczel . . . . 50774 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50774 _Assembly.ID 1 _Assembly.Name 'Mg2+-free KRas-G12C-GDP' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 KRas-G12C 1 $entity_1 . . yes native no no . . . 50774 1 2 GDP 2 $entity_GDP . . no native no no . . . 50774 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50774 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMTEYKLVVVGACGVGKSA LTIQLIQNHFVDEYDPTIED SYRKQVVIDGETCLLDILDT AGQEEYSAMRDQYMRTGEGF LCVFAINNTKSFEDIHHYRE QIKRVKDSEDVPMVLVGNKC DLPSRTVDTKQAQDLARSYG IPFIETSAKTRQGVDDAFYT LVREIRKHKEK ; _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 171 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50774 1 2 . HIS . 50774 1 3 . MET . 50774 1 4 . THR . 50774 1 5 . GLU . 50774 1 6 . TYR . 50774 1 7 . LYS . 50774 1 8 . LEU . 50774 1 9 . VAL . 50774 1 10 . VAL . 50774 1 11 . VAL . 50774 1 12 . GLY . 50774 1 13 . ALA . 50774 1 14 . CYS . 50774 1 15 . GLY . 50774 1 16 . VAL . 50774 1 17 . GLY . 50774 1 18 . LYS . 50774 1 19 . SER . 50774 1 20 . ALA . 50774 1 21 . LEU . 50774 1 22 . THR . 50774 1 23 . ILE . 50774 1 24 . GLN . 50774 1 25 . LEU . 50774 1 26 . ILE . 50774 1 27 . GLN . 50774 1 28 . ASN . 50774 1 29 . HIS . 50774 1 30 . PHE . 50774 1 31 . VAL . 50774 1 32 . ASP . 50774 1 33 . GLU . 50774 1 34 . TYR . 50774 1 35 . ASP . 50774 1 36 . PRO . 50774 1 37 . THR . 50774 1 38 . ILE . 50774 1 39 . GLU . 50774 1 40 . ASP . 50774 1 41 . SER . 50774 1 42 . TYR . 50774 1 43 . ARG . 50774 1 44 . LYS . 50774 1 45 . GLN . 50774 1 46 . VAL . 50774 1 47 . VAL . 50774 1 48 . ILE . 50774 1 49 . ASP . 50774 1 50 . GLY . 50774 1 51 . GLU . 50774 1 52 . THR . 50774 1 53 . CYS . 50774 1 54 . LEU . 50774 1 55 . LEU . 50774 1 56 . ASP . 50774 1 57 . ILE . 50774 1 58 . LEU . 50774 1 59 . ASP . 50774 1 60 . THR . 50774 1 61 . ALA . 50774 1 62 . GLY . 50774 1 63 . GLN . 50774 1 64 . GLU . 50774 1 65 . GLU . 50774 1 66 . TYR . 50774 1 67 . SER . 50774 1 68 . ALA . 50774 1 69 . MET . 50774 1 70 . ARG . 50774 1 71 . ASP . 50774 1 72 . GLN . 50774 1 73 . TYR . 50774 1 74 . MET . 50774 1 75 . ARG . 50774 1 76 . THR . 50774 1 77 . GLY . 50774 1 78 . GLU . 50774 1 79 . GLY . 50774 1 80 . PHE . 50774 1 81 . LEU . 50774 1 82 . CYS . 50774 1 83 . VAL . 50774 1 84 . PHE . 50774 1 85 . ALA . 50774 1 86 . ILE . 50774 1 87 . ASN . 50774 1 88 . ASN . 50774 1 89 . THR . 50774 1 90 . LYS . 50774 1 91 . SER . 50774 1 92 . PHE . 50774 1 93 . GLU . 50774 1 94 . ASP . 50774 1 95 . ILE . 50774 1 96 . HIS . 50774 1 97 . HIS . 50774 1 98 . TYR . 50774 1 99 . ARG . 50774 1 100 . GLU . 50774 1 101 . GLN . 50774 1 102 . ILE . 50774 1 103 . LYS . 50774 1 104 . ARG . 50774 1 105 . VAL . 50774 1 106 . LYS . 50774 1 107 . ASP . 50774 1 108 . SER . 50774 1 109 . GLU . 50774 1 110 . ASP . 50774 1 111 . VAL . 50774 1 112 . PRO . 50774 1 113 . MET . 50774 1 114 . VAL . 50774 1 115 . LEU . 50774 1 116 . VAL . 50774 1 117 . GLY . 50774 1 118 . ASN . 50774 1 119 . LYS . 50774 1 120 . CYS . 50774 1 121 . ASP . 50774 1 122 . LEU . 50774 1 123 . PRO . 50774 1 124 . SER . 50774 1 125 . ARG . 50774 1 126 . THR . 50774 1 127 . VAL . 50774 1 128 . ASP . 50774 1 129 . THR . 50774 1 130 . LYS . 50774 1 131 . GLN . 50774 1 132 . ALA . 50774 1 133 . GLN . 50774 1 134 . ASP . 50774 1 135 . LEU . 50774 1 136 . ALA . 50774 1 137 . ARG . 50774 1 138 . SER . 50774 1 139 . TYR . 50774 1 140 . GLY . 50774 1 141 . ILE . 50774 1 142 . PRO . 50774 1 143 . PHE . 50774 1 144 . ILE . 50774 1 145 . GLU . 50774 1 146 . THR . 50774 1 147 . SER . 50774 1 148 . ALA . 50774 1 149 . LYS . 50774 1 150 . THR . 50774 1 151 . ARG . 50774 1 152 . GLN . 50774 1 153 . GLY . 50774 1 154 . VAL . 50774 1 155 . ASP . 50774 1 156 . ASP . 50774 1 157 . ALA . 50774 1 158 . PHE . 50774 1 159 . TYR . 50774 1 160 . THR . 50774 1 161 . LEU . 50774 1 162 . VAL . 50774 1 163 . ARG . 50774 1 164 . GLU . 50774 1 165 . ILE . 50774 1 166 . ARG . 50774 1 167 . LYS . 50774 1 168 . HIS . 50774 1 169 . LYS . 50774 1 170 . GLU . 50774 1 171 . LYS . 50774 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 50774 1 . HIS 2 2 50774 1 . MET 3 3 50774 1 . THR 4 4 50774 1 . GLU 5 5 50774 1 . TYR 6 6 50774 1 . LYS 7 7 50774 1 . LEU 8 8 50774 1 . VAL 9 9 50774 1 . VAL 10 10 50774 1 . VAL 11 11 50774 1 . GLY 12 12 50774 1 . ALA 13 13 50774 1 . CYS 14 14 50774 1 . GLY 15 15 50774 1 . VAL 16 16 50774 1 . GLY 17 17 50774 1 . LYS 18 18 50774 1 . SER 19 19 50774 1 . ALA 20 20 50774 1 . LEU 21 21 50774 1 . THR 22 22 50774 1 . ILE 23 23 50774 1 . GLN 24 24 50774 1 . LEU 25 25 50774 1 . ILE 26 26 50774 1 . GLN 27 27 50774 1 . ASN 28 28 50774 1 . HIS 29 29 50774 1 . PHE 30 30 50774 1 . VAL 31 31 50774 1 . ASP 32 32 50774 1 . GLU 33 33 50774 1 . TYR 34 34 50774 1 . ASP 35 35 50774 1 . PRO 36 36 50774 1 . THR 37 37 50774 1 . ILE 38 38 50774 1 . GLU 39 39 50774 1 . ASP 40 40 50774 1 . SER 41 41 50774 1 . TYR 42 42 50774 1 . ARG 43 43 50774 1 . LYS 44 44 50774 1 . GLN 45 45 50774 1 . VAL 46 46 50774 1 . VAL 47 47 50774 1 . ILE 48 48 50774 1 . ASP 49 49 50774 1 . GLY 50 50 50774 1 . GLU 51 51 50774 1 . THR 52 52 50774 1 . CYS 53 53 50774 1 . LEU 54 54 50774 1 . LEU 55 55 50774 1 . ASP 56 56 50774 1 . ILE 57 57 50774 1 . LEU 58 58 50774 1 . ASP 59 59 50774 1 . THR 60 60 50774 1 . ALA 61 61 50774 1 . GLY 62 62 50774 1 . GLN 63 63 50774 1 . GLU 64 64 50774 1 . GLU 65 65 50774 1 . TYR 66 66 50774 1 . SER 67 67 50774 1 . ALA 68 68 50774 1 . MET 69 69 50774 1 . ARG 70 70 50774 1 . ASP 71 71 50774 1 . GLN 72 72 50774 1 . TYR 73 73 50774 1 . MET 74 74 50774 1 . ARG 75 75 50774 1 . THR 76 76 50774 1 . GLY 77 77 50774 1 . GLU 78 78 50774 1 . GLY 79 79 50774 1 . PHE 80 80 50774 1 . LEU 81 81 50774 1 . CYS 82 82 50774 1 . VAL 83 83 50774 1 . PHE 84 84 50774 1 . ALA 85 85 50774 1 . ILE 86 86 50774 1 . ASN 87 87 50774 1 . ASN 88 88 50774 1 . THR 89 89 50774 1 . LYS 90 90 50774 1 . SER 91 91 50774 1 . PHE 92 92 50774 1 . GLU 93 93 50774 1 . ASP 94 94 50774 1 . ILE 95 95 50774 1 . HIS 96 96 50774 1 . HIS 97 97 50774 1 . TYR 98 98 50774 1 . ARG 99 99 50774 1 . GLU 100 100 50774 1 . GLN 101 101 50774 1 . ILE 102 102 50774 1 . LYS 103 103 50774 1 . ARG 104 104 50774 1 . VAL 105 105 50774 1 . LYS 106 106 50774 1 . ASP 107 107 50774 1 . SER 108 108 50774 1 . GLU 109 109 50774 1 . ASP 110 110 50774 1 . VAL 111 111 50774 1 . PRO 112 112 50774 1 . MET 113 113 50774 1 . VAL 114 114 50774 1 . LEU 115 115 50774 1 . VAL 116 116 50774 1 . GLY 117 117 50774 1 . ASN 118 118 50774 1 . LYS 119 119 50774 1 . CYS 120 120 50774 1 . ASP 121 121 50774 1 . LEU 122 122 50774 1 . PRO 123 123 50774 1 . SER 124 124 50774 1 . ARG 125 125 50774 1 . THR 126 126 50774 1 . VAL 127 127 50774 1 . ASP 128 128 50774 1 . THR 129 129 50774 1 . LYS 130 130 50774 1 . GLN 131 131 50774 1 . ALA 132 132 50774 1 . GLN 133 133 50774 1 . ASP 134 134 50774 1 . LEU 135 135 50774 1 . ALA 136 136 50774 1 . ARG 137 137 50774 1 . SER 138 138 50774 1 . TYR 139 139 50774 1 . GLY 140 140 50774 1 . ILE 141 141 50774 1 . PRO 142 142 50774 1 . PHE 143 143 50774 1 . ILE 144 144 50774 1 . GLU 145 145 50774 1 . THR 146 146 50774 1 . SER 147 147 50774 1 . ALA 148 148 50774 1 . LYS 149 149 50774 1 . THR 150 150 50774 1 . ARG 151 151 50774 1 . GLN 152 152 50774 1 . GLY 153 153 50774 1 . VAL 154 154 50774 1 . ASP 155 155 50774 1 . ASP 156 156 50774 1 . ALA 157 157 50774 1 . PHE 158 158 50774 1 . TYR 159 159 50774 1 . THR 160 160 50774 1 . LEU 161 161 50774 1 . VAL 162 162 50774 1 . ARG 163 163 50774 1 . GLU 164 164 50774 1 . ILE 165 165 50774 1 . ARG 166 166 50774 1 . LYS 167 167 50774 1 . HIS 168 168 50774 1 . LYS 169 169 50774 1 . GLU 170 170 50774 1 . LYS 171 171 50774 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 50774 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name entity_GDP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 50774 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 50774 2 GDP 'Three letter code' 50774 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GDP $chem_comp_GDP 50774 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50774 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50774 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50774 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . BL21 . . . 50774 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 50774 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 50774 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 50774 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 50774 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 50774 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 50774 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 50774 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50774 GDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50774 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 50774 GDP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PB PB PB PB . P . . N 0 . . . 1 N N . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 50774 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 50774 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 50774 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 50774 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 50774 GDP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 50774 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 50774 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 50774 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 50774 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 50774 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 50774 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 50774 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 50774 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 50774 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 50774 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 50774 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 50774 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 50774 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 50774 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 50774 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 50774 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 50774 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 50774 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 50774 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 50774 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 50774 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 50774 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 50774 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 50774 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 N N . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 50774 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 50774 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 50774 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 50774 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 50774 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 50774 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 50774 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 50774 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 50774 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 50774 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 50774 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 50774 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 50774 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 50774 GDP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PB O1B N N 1 . 50774 GDP 2 . SING PB O2B N N 2 . 50774 GDP 3 . SING PB O3B N N 3 . 50774 GDP 4 . SING PB O3A N N 4 . 50774 GDP 5 . SING O2B HOB2 N N 5 . 50774 GDP 6 . SING O3B HOB3 N N 6 . 50774 GDP 7 . SING O3A PA N N 7 . 50774 GDP 8 . DOUB PA O1A N N 8 . 50774 GDP 9 . SING PA O2A N N 9 . 50774 GDP 10 . SING PA O5' N N 10 . 50774 GDP 11 . SING O2A HOA2 N N 11 . 50774 GDP 12 . SING O5' C5' N N 12 . 50774 GDP 13 . SING C5' C4' N N 13 . 50774 GDP 14 . SING C5' H5' N N 14 . 50774 GDP 15 . SING C5' H5'' N N 15 . 50774 GDP 16 . SING C4' O4' N N 16 . 50774 GDP 17 . SING C4' C3' N N 17 . 50774 GDP 18 . SING C4' H4' N N 18 . 50774 GDP 19 . SING O4' C1' N N 19 . 50774 GDP 20 . SING C3' O3' N N 20 . 50774 GDP 21 . SING C3' C2' N N 21 . 50774 GDP 22 . SING C3' H3' N N 22 . 50774 GDP 23 . SING O3' HO3' N N 23 . 50774 GDP 24 . SING C2' O2' N N 24 . 50774 GDP 25 . SING C2' C1' N N 25 . 50774 GDP 26 . SING C2' H2' N N 26 . 50774 GDP 27 . SING O2' HO2' N N 27 . 50774 GDP 28 . SING C1' N9 N N 28 . 50774 GDP 29 . SING C1' H1' N N 29 . 50774 GDP 30 . SING N9 C8 Y N 30 . 50774 GDP 31 . SING N9 C4 Y N 31 . 50774 GDP 32 . DOUB C8 N7 Y N 32 . 50774 GDP 33 . SING C8 H8 N N 33 . 50774 GDP 34 . SING N7 C5 Y N 34 . 50774 GDP 35 . SING C5 C6 N N 35 . 50774 GDP 36 . DOUB C5 C4 Y N 36 . 50774 GDP 37 . DOUB C6 O6 N N 37 . 50774 GDP 38 . SING C6 N1 N N 38 . 50774 GDP 39 . SING N1 C2 N N 39 . 50774 GDP 40 . SING N1 HN1 N N 40 . 50774 GDP 41 . SING C2 N2 N N 41 . 50774 GDP 42 . DOUB C2 N3 N N 42 . 50774 GDP 43 . SING N2 HN21 N N 43 . 50774 GDP 44 . SING N2 HN22 N N 44 . 50774 GDP 45 . SING N3 C4 N N 45 . 50774 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50774 _Sample.ID 1 _Sample.Name Sample _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Mg2+-free KRas-G12C-GDP' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50774 1 2 EDTA 'natural abundance' . . . . . . 10 . . mM . . . . 50774 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 50774 1 4 DSS 'natural abundance' . . . . . . 1 . . % . . . . 50774 1 5 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 50774 1 6 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 50774 1 7 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 50774 1 8 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 50774 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 50774 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 50774 1 pH 7.4 . pH 50774 1 pressure 1 . atm 50774 1 temperature 298 . K 50774 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50774 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50774 1 processing . 50774 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50774 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50774 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50774 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spectrometer _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50774 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50774 1 2 '3D BEST-TROSY HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50774 1 3 '3D BEST-TROSY HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50774 1 4 '3D BEST-TROSY HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50774 1 5 '3D BEST-TROSY HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50774 1 6 '3D BEST-TROSY HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50774 1 7 '3D BEST-TROSY HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50774 1 8 '3D CC(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50774 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50774 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference _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 . . . . . 50774 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 50774 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50774 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50774 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned chemical shifts' _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 $chem_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 TROSY' . . . 50774 1 2 '3D BEST-TROSY HNCO' . . . 50774 1 3 '3D BEST-TROSY HN(CA)CO' . . . 50774 1 4 '3D BEST-TROSY HNCA' . . . 50774 1 5 '3D BEST-TROSY HN(CO)CA' . . . 50774 1 6 '3D BEST-TROSY HNCACB' . . . 50774 1 7 '3D BEST-TROSY HN(CO)CACB' . . . 50774 1 8 '3D CC(CO)NH' . . . 50774 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 1 $software_1 . . 50774 1 2 $software_2 . . 50774 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET H H 1 8.234 0.020 . 1 . . . . . 3 MET H . 50774 1 2 . 1 . 1 3 3 MET HA H 1 4.466 0.020 . 1 . . . . . 3 MET HA . 50774 1 3 . 1 . 1 3 3 MET C C 13 174.969 0.3 . 1 . . . . . 3 MET C . 50774 1 4 . 1 . 1 3 3 MET CA C 13 55.128 0.3 . 1 . . . . . 3 MET CA . 50774 1 5 . 1 . 1 3 3 MET CB C 13 33.880 0.3 . 1 . . . . . 3 MET CB . 50774 1 6 . 1 . 1 3 3 MET CG C 13 31.274 0.3 . 1 . . . . . 3 MET CG . 50774 1 7 . 1 . 1 3 3 MET N N 15 122.839 0.3 . 1 . . . . . 3 MET N . 50774 1 8 . 1 . 1 4 4 THR H H 1 8.595 0.020 . 1 . . . . . 4 THR H . 50774 1 9 . 1 . 1 4 4 THR HA H 1 3.939 0.020 . 1 . . . . . 4 THR HA . 50774 1 10 . 1 . 1 4 4 THR HG1 H 1 5.184 0.020 . 1 . . . . . 4 THR HG1 . 50774 1 11 . 1 . 1 4 4 THR HG21 H 1 0.715 0.020 . 1 . . . . . 4 THR HG2 . 50774 1 12 . 1 . 1 4 4 THR HG22 H 1 0.715 0.020 . 1 . . . . . 4 THR HG2 . 50774 1 13 . 1 . 1 4 4 THR HG23 H 1 0.715 0.020 . 1 . . . . . 4 THR HG2 . 50774 1 14 . 1 . 1 4 4 THR C C 13 172.184 0.3 . 1 . . . . . 4 THR C . 50774 1 15 . 1 . 1 4 4 THR CA C 13 63.308 0.3 . 1 . . . . . 4 THR CA . 50774 1 16 . 1 . 1 4 4 THR CB C 13 69.514 0.3 . 1 . . . . . 4 THR CB . 50774 1 17 . 1 . 1 4 4 THR CG2 C 13 21.982 0.3 . 1 . . . . . 4 THR CG2 . 50774 1 18 . 1 . 1 4 4 THR N N 15 122.864 0.3 . 1 . . . . . 4 THR N . 50774 1 19 . 1 . 1 5 5 GLU H H 1 8.342 0.020 . 1 . . . . . 5 GLU H . 50774 1 20 . 1 . 1 5 5 GLU HA H 1 5.135 0.020 . 1 . . . . . 5 GLU HA . 50774 1 21 . 1 . 1 5 5 GLU HB2 H 1 1.996 0.020 . 2 . . . . . 5 GLU HB2 . 50774 1 22 . 1 . 1 5 5 GLU HB3 H 1 1.908 0.020 . 2 . . . . . 5 GLU HB3 . 50774 1 23 . 1 . 1 5 5 GLU C C 13 175.201 0.3 . 1 . . . . . 5 GLU C . 50774 1 24 . 1 . 1 5 5 GLU CA C 13 54.139 0.3 . 1 . . . . . 5 GLU CA . 50774 1 25 . 1 . 1 5 5 GLU CB C 13 31.693 0.3 . 1 . . . . . 5 GLU CB . 50774 1 26 . 1 . 1 5 5 GLU N N 15 126.794 0.3 . 1 . . . . . 5 GLU N . 50774 1 27 . 1 . 1 6 6 TYR H H 1 8.759 0.020 . 1 . . . . . 6 TYR H . 50774 1 28 . 1 . 1 6 6 TYR HA H 1 5.110 0.020 . 1 . . . . . 6 TYR HA . 50774 1 29 . 1 . 1 6 6 TYR C C 13 174.454 0.3 . 1 . . . . . 6 TYR C . 50774 1 30 . 1 . 1 6 6 TYR CA C 13 56.770 0.3 . 1 . . . . . 6 TYR CA . 50774 1 31 . 1 . 1 6 6 TYR CB C 13 41.578 0.3 . 1 . . . . . 6 TYR CB . 50774 1 32 . 1 . 1 6 6 TYR N N 15 121.723 0.3 . 1 . . . . . 6 TYR N . 50774 1 33 . 1 . 1 7 7 LYS H H 1 9.171 0.020 . 1 . . . . . 7 LYS H . 50774 1 34 . 1 . 1 7 7 LYS HA H 1 5.329 0.020 . 1 . . . . . 7 LYS HA . 50774 1 35 . 1 . 1 7 7 LYS C C 13 175.377 0.3 . 1 . . . . . 7 LYS C . 50774 1 36 . 1 . 1 7 7 LYS CA C 13 55.329 0.3 . 1 . . . . . 7 LYS CA . 50774 1 37 . 1 . 1 7 7 LYS CB C 13 33.057 0.3 . 1 . . . . . 7 LYS CB . 50774 1 38 . 1 . 1 7 7 LYS CG C 13 25.371 0.3 . 1 . . . . . 7 LYS CG . 50774 1 39 . 1 . 1 7 7 LYS CD C 13 28.963 0.3 . 1 . . . . . 7 LYS CD . 50774 1 40 . 1 . 1 7 7 LYS CE C 13 41.912 0.3 . 1 . . . . . 7 LYS CE . 50774 1 41 . 1 . 1 7 7 LYS N N 15 124.680 0.3 . 1 . . . . . 7 LYS N . 50774 1 42 . 1 . 1 8 8 LEU H H 1 9.583 0.020 . 1 . . . . . 8 LEU H . 50774 1 43 . 1 . 1 8 8 LEU HA H 1 5.154 0.020 . 1 . . . . . 8 LEU HA . 50774 1 44 . 1 . 1 8 8 LEU C C 13 175.642 0.3 . 1 . . . . . 8 LEU C . 50774 1 45 . 1 . 1 8 8 LEU CA C 13 52.635 0.3 . 1 . . . . . 8 LEU CA . 50774 1 46 . 1 . 1 8 8 LEU CB C 13 44.252 0.3 . 1 . . . . . 8 LEU CB . 50774 1 47 . 1 . 1 8 8 LEU N N 15 126.798 0.3 . 1 . . . . . 8 LEU N . 50774 1 48 . 1 . 1 9 9 VAL H H 1 7.889 0.020 . 1 . . . . . 9 VAL H . 50774 1 49 . 1 . 1 9 9 VAL HA H 1 4.309 0.020 . 1 . . . . . 9 VAL HA . 50774 1 50 . 1 . 1 9 9 VAL C C 13 174.193 0.3 . 1 . . . . . 9 VAL C . 50774 1 51 . 1 . 1 9 9 VAL CA C 13 61.217 0.3 . 1 . . . . . 9 VAL CA . 50774 1 52 . 1 . 1 9 9 VAL CB C 13 34.064 0.3 . 1 . . . . . 9 VAL CB . 50774 1 53 . 1 . 1 9 9 VAL N N 15 120.034 0.3 . 1 . . . . . 9 VAL N . 50774 1 54 . 1 . 1 10 10 VAL H H 1 9.019 0.020 . 1 . . . . . 10 VAL H . 50774 1 55 . 1 . 1 10 10 VAL HA H 1 4.667 0.020 . 1 . . . . . 10 VAL HA . 50774 1 56 . 1 . 1 10 10 VAL C C 13 175.509 0.3 . 1 . . . . . 10 VAL C . 50774 1 57 . 1 . 1 10 10 VAL CA C 13 62.188 0.3 . 1 . . . . . 10 VAL CA . 50774 1 58 . 1 . 1 10 10 VAL CB C 13 32.410 0.3 . 1 . . . . . 10 VAL CB . 50774 1 59 . 1 . 1 10 10 VAL N N 15 129.057 0.3 . 1 . . . . . 10 VAL N . 50774 1 60 . 1 . 1 11 11 VAL H H 1 9.211 0.020 . 1 . . . . . 11 VAL H . 50774 1 61 . 1 . 1 11 11 VAL HA H 1 4.683 0.020 . 1 . . . . . 11 VAL HA . 50774 1 62 . 1 . 1 11 11 VAL C C 13 172.843 0.3 . 1 . . . . . 11 VAL C . 50774 1 63 . 1 . 1 11 11 VAL CA C 13 59.275 0.3 . 1 . . . . . 11 VAL CA . 50774 1 64 . 1 . 1 11 11 VAL CB C 13 35.312 0.3 . 1 . . . . . 11 VAL CB . 50774 1 65 . 1 . 1 11 11 VAL N N 15 120.721 0.3 . 1 . . . . . 11 VAL N . 50774 1 66 . 1 . 1 12 12 GLY H H 1 7.155 0.020 . 1 . . . . . 12 GLY H . 50774 1 67 . 1 . 1 12 12 GLY C C 13 172.839 0.3 . 1 . . . . . 12 GLY C . 50774 1 68 . 1 . 1 12 12 GLY CA C 13 43.710 0.3 . 1 . . . . . 12 GLY CA . 50774 1 69 . 1 . 1 12 12 GLY N N 15 107.582 0.3 . 1 . . . . . 12 GLY N . 50774 1 70 . 1 . 1 13 13 ALA H H 1 9.225 0.020 . 1 . . . . . 13 ALA H . 50774 1 71 . 1 . 1 13 13 ALA C C 13 176.724 0.3 . 1 . . . . . 13 ALA C . 50774 1 72 . 1 . 1 13 13 ALA CA C 13 52.792 0.3 . 1 . . . . . 13 ALA CA . 50774 1 73 . 1 . 1 13 13 ALA CB C 13 19.021 0.3 . 1 . . . . . 13 ALA CB . 50774 1 74 . 1 . 1 13 13 ALA N N 15 123.798 0.3 . 1 . . . . . 13 ALA N . 50774 1 75 . 1 . 1 14 14 CYS H H 1 8.657 0.020 . 1 . . . . . 14 CYS H . 50774 1 76 . 1 . 1 14 14 CYS C C 13 176.932 0.3 . 1 . . . . . 14 CYS C . 50774 1 77 . 1 . 1 14 14 CYS CA C 13 61.316 0.3 . 1 . . . . . 14 CYS CA . 50774 1 78 . 1 . 1 14 14 CYS CB C 13 26.670 0.3 . 1 . . . . . 14 CYS CB . 50774 1 79 . 1 . 1 14 14 CYS N N 15 120.075 0.3 . 1 . . . . . 14 CYS N . 50774 1 80 . 1 . 1 15 15 GLY H H 1 11.107 0.020 . 1 . . . . . 15 GLY H . 50774 1 81 . 1 . 1 15 15 GLY C C 13 175.304 0.3 . 1 . . . . . 15 GLY C . 50774 1 82 . 1 . 1 15 15 GLY CA C 13 45.714 0.3 . 1 . . . . . 15 GLY CA . 50774 1 83 . 1 . 1 15 15 GLY N N 15 119.600 0.3 . 1 . . . . . 15 GLY N . 50774 1 84 . 1 . 1 16 16 VAL H H 1 7.783 0.020 . 1 . . . . . 16 VAL H . 50774 1 85 . 1 . 1 16 16 VAL HA H 1 4.115 0.020 . 1 . . . . . 16 VAL HA . 50774 1 86 . 1 . 1 16 16 VAL C C 13 174.469 0.3 . 1 . . . . . 16 VAL C . 50774 1 87 . 1 . 1 16 16 VAL CA C 13 62.814 0.3 . 1 . . . . . 16 VAL CA . 50774 1 88 . 1 . 1 16 16 VAL CB C 13 32.138 0.3 . 1 . . . . . 16 VAL CB . 50774 1 89 . 1 . 1 16 16 VAL CG1 C 13 22.317 0.3 . 1 . . . . . 16 VAL CG1 . 50774 1 90 . 1 . 1 16 16 VAL CG2 C 13 17.797 0.3 . 1 . . . . . 16 VAL CG2 . 50774 1 91 . 1 . 1 16 16 VAL N N 15 113.842 0.3 . 1 . . . . . 16 VAL N . 50774 1 92 . 1 . 1 17 17 GLY H H 1 8.638 0.020 . 1 . . . . . 17 GLY H . 50774 1 93 . 1 . 1 17 17 GLY C C 13 173.825 0.3 . 1 . . . . . 17 GLY C . 50774 1 94 . 1 . 1 17 17 GLY CA C 13 46.090 0.3 . 1 . . . . . 17 GLY CA . 50774 1 95 . 1 . 1 17 17 GLY N N 15 109.688 0.3 . 1 . . . . . 17 GLY N . 50774 1 96 . 1 . 1 18 18 LYS H H 1 10.676 0.020 . 1 . . . . . 18 LYS H . 50774 1 97 . 1 . 1 18 18 LYS C C 13 179.793 0.3 . 1 . . . . . 18 LYS C . 50774 1 98 . 1 . 1 18 18 LYS CA C 13 61.154 0.3 . 1 . . . . . 18 LYS CA . 50774 1 99 . 1 . 1 18 18 LYS CB C 13 29.516 0.3 . 1 . . . . . 18 LYS CB . 50774 1 100 . 1 . 1 18 18 LYS CG C 13 23.474 0.3 . 1 . . . . . 18 LYS CG . 50774 1 101 . 1 . 1 18 18 LYS N N 15 124.922 0.3 . 1 . . . . . 18 LYS N . 50774 1 102 . 1 . 1 19 19 SER H H 1 9.431 0.020 . 1 . . . . . 19 SER H . 50774 1 103 . 1 . 1 19 19 SER HA H 1 4.461 0.020 . 1 . . . . . 19 SER HA . 50774 1 104 . 1 . 1 19 19 SER C C 13 175.756 0.3 . 1 . . . . . 19 SER C . 50774 1 105 . 1 . 1 19 19 SER CA C 13 61.221 0.3 . 1 . . . . . 19 SER CA . 50774 1 106 . 1 . 1 19 19 SER N N 15 120.630 0.3 . 1 . . . . . 19 SER N . 50774 1 107 . 1 . 1 20 20 ALA H H 1 9.439 0.020 . 1 . . . . . 20 ALA H . 50774 1 108 . 1 . 1 20 20 ALA HB1 H 1 1.372 0.020 . 1 . . . . . 20 ALA HB . 50774 1 109 . 1 . 1 20 20 ALA HB2 H 1 1.372 0.020 . 1 . . . . . 20 ALA HB . 50774 1 110 . 1 . 1 20 20 ALA HB3 H 1 1.372 0.020 . 1 . . . . . 20 ALA HB . 50774 1 111 . 1 . 1 20 20 ALA C C 13 182.067 0.3 . 1 . . . . . 20 ALA C . 50774 1 112 . 1 . 1 20 20 ALA CA C 13 54.406 0.3 . 1 . . . . . 20 ALA CA . 50774 1 113 . 1 . 1 20 20 ALA CB C 13 18.446 0.3 . 1 . . . . . 20 ALA CB . 50774 1 114 . 1 . 1 20 20 ALA N N 15 125.235 0.3 . 1 . . . . . 20 ALA N . 50774 1 115 . 1 . 1 21 21 LEU H H 1 9.062 0.020 . 1 . . . . . 21 LEU H . 50774 1 116 . 1 . 1 21 21 LEU C C 13 177.662 0.3 . 1 . . . . . 21 LEU C . 50774 1 117 . 1 . 1 21 21 LEU CA C 13 58.796 0.3 . 1 . . . . . 21 LEU CA . 50774 1 118 . 1 . 1 21 21 LEU CB C 13 43.197 0.3 . 1 . . . . . 21 LEU CB . 50774 1 119 . 1 . 1 21 21 LEU CG C 13 27.221 0.3 . 1 . . . . . 21 LEU CG . 50774 1 120 . 1 . 1 21 21 LEU CD1 C 13 25.150 0.3 . 1 . . . . . 21 LEU CD1 . 50774 1 121 . 1 . 1 21 21 LEU CD2 C 13 25.150 0.3 . 1 . . . . . 21 LEU CD2 . 50774 1 122 . 1 . 1 21 21 LEU N N 15 120.428 0.3 . 1 . . . . . 21 LEU N . 50774 1 123 . 1 . 1 22 22 THR H H 1 7.777 0.020 . 1 . . . . . 22 THR H . 50774 1 124 . 1 . 1 22 22 THR C C 13 175.937 0.3 . 1 . . . . . 22 THR C . 50774 1 125 . 1 . 1 22 22 THR CA C 13 68.312 0.3 . 1 . . . . . 22 THR CA . 50774 1 126 . 1 . 1 22 22 THR CG2 C 13 22.094 0.3 . 1 . . . . . 22 THR CG2 . 50774 1 127 . 1 . 1 22 22 THR N N 15 116.913 0.3 . 1 . . . . . 22 THR N . 50774 1 128 . 1 . 1 23 23 ILE H H 1 8.904 0.020 . 1 . . . . . 23 ILE H . 50774 1 129 . 1 . 1 23 23 ILE C C 13 179.119 0.3 . 1 . . . . . 23 ILE C . 50774 1 130 . 1 . 1 23 23 ILE CA C 13 64.808 0.3 . 1 . . . . . 23 ILE CA . 50774 1 131 . 1 . 1 23 23 ILE CB C 13 36.408 0.3 . 1 . . . . . 23 ILE CB . 50774 1 132 . 1 . 1 23 23 ILE CG2 C 13 17.756 0.3 . 1 . . . . . 23 ILE CG2 . 50774 1 133 . 1 . 1 23 23 ILE N N 15 120.759 0.3 . 1 . . . . . 23 ILE N . 50774 1 134 . 1 . 1 24 24 GLN H H 1 7.872 0.020 . 1 . . . . . 24 GLN H . 50774 1 135 . 1 . 1 24 24 GLN C C 13 179.378 0.3 . 1 . . . . . 24 GLN C . 50774 1 136 . 1 . 1 24 24 GLN CA C 13 59.091 0.3 . 1 . . . . . 24 GLN CA . 50774 1 137 . 1 . 1 24 24 GLN CB C 13 29.596 0.3 . 1 . . . . . 24 GLN CB . 50774 1 138 . 1 . 1 24 24 GLN CG C 13 33.432 0.3 . 1 . . . . . 24 GLN CG . 50774 1 139 . 1 . 1 24 24 GLN N N 15 120.858 0.3 . 1 . . . . . 24 GLN N . 50774 1 140 . 1 . 1 25 25 LEU H H 1 7.669 0.020 . 1 . . . . . 25 LEU H . 50774 1 141 . 1 . 1 25 25 LEU HA H 1 3.703 0.020 . 1 . . . . . 25 LEU HA . 50774 1 142 . 1 . 1 25 25 LEU HB2 H 1 1.516 0.020 . 1 . . . . . 25 LEU HB2 . 50774 1 143 . 1 . 1 25 25 LEU HB3 H 1 1.516 0.020 . 1 . . . . . 25 LEU HB3 . 50774 1 144 . 1 . 1 25 25 LEU HD11 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 50774 1 145 . 1 . 1 25 25 LEU HD12 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 50774 1 146 . 1 . 1 25 25 LEU HD13 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 50774 1 147 . 1 . 1 25 25 LEU HD21 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 50774 1 148 . 1 . 1 25 25 LEU HD22 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 50774 1 149 . 1 . 1 25 25 LEU HD23 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 50774 1 150 . 1 . 1 25 25 LEU C C 13 178.243 0.3 . 1 . . . . . 25 LEU C . 50774 1 151 . 1 . 1 25 25 LEU CA C 13 58.087 0.3 . 1 . . . . . 25 LEU CA . 50774 1 152 . 1 . 1 25 25 LEU CB C 13 40.639 0.3 . 1 . . . . . 25 LEU CB . 50774 1 153 . 1 . 1 25 25 LEU CD1 C 13 23.080 0.3 . 1 . . . . . 25 LEU CD1 . 50774 1 154 . 1 . 1 25 25 LEU CD2 C 13 22.939 0.3 . 1 . . . . . 25 LEU CD2 . 50774 1 155 . 1 . 1 25 25 LEU N N 15 120.740 0.3 . 1 . . . . . 25 LEU N . 50774 1 156 . 1 . 1 26 26 ILE H H 1 8.062 0.020 . 1 . . . . . 26 ILE H . 50774 1 157 . 1 . 1 26 26 ILE HA H 1 3.615 0.020 . 1 . . . . . 26 ILE HA . 50774 1 158 . 1 . 1 26 26 ILE C C 13 177.634 0.3 . 1 . . . . . 26 ILE C . 50774 1 159 . 1 . 1 26 26 ILE CA C 13 62.336 0.3 . 1 . . . . . 26 ILE CA . 50774 1 160 . 1 . 1 26 26 ILE CB C 13 37.392 0.3 . 1 . . . . . 26 ILE CB . 50774 1 161 . 1 . 1 26 26 ILE CG1 C 13 26.371 0.3 . 1 . . . . . 26 ILE CG1 . 50774 1 162 . 1 . 1 26 26 ILE CG2 C 13 17.614 0.3 . 1 . . . . . 26 ILE CG2 . 50774 1 163 . 1 . 1 26 26 ILE N N 15 114.082 0.3 . 1 . . . . . 26 ILE N . 50774 1 164 . 1 . 1 27 27 GLN H H 1 9.038 0.020 . 1 . . . . . 27 GLN H . 50774 1 165 . 1 . 1 27 27 GLN HA H 1 4.530 0.020 . 1 . . . . . 27 GLN HA . 50774 1 166 . 1 . 1 27 27 GLN HB2 H 1 2.217 0.020 . 1 . . . . . 27 GLN HB2 . 50774 1 167 . 1 . 1 27 27 GLN HB3 H 1 2.217 0.020 . 1 . . . . . 27 GLN HB3 . 50774 1 168 . 1 . 1 27 27 GLN C C 13 176.342 0.3 . 1 . . . . . 27 GLN C . 50774 1 169 . 1 . 1 27 27 GLN CA C 13 55.291 0.3 . 1 . . . . . 27 GLN CA . 50774 1 170 . 1 . 1 27 27 GLN CB C 13 30.406 0.3 . 1 . . . . . 27 GLN CB . 50774 1 171 . 1 . 1 27 27 GLN CG C 13 33.826 0.3 . 1 . . . . . 27 GLN CG . 50774 1 172 . 1 . 1 27 27 GLN N N 15 116.045 0.3 . 1 . . . . . 27 GLN N . 50774 1 173 . 1 . 1 28 28 ASN H H 1 7.995 0.020 . 1 . . . . . 28 ASN H . 50774 1 174 . 1 . 1 28 28 ASN HB2 H 1 3.101 0.020 . 2 . . . . . 28 ASN HB2 . 50774 1 175 . 1 . 1 28 28 ASN HB3 H 1 2.791 0.020 . 2 . . . . . 28 ASN HB3 . 50774 1 176 . 1 . 1 28 28 ASN C C 13 174.103 0.3 . 1 . . . . . 28 ASN C . 50774 1 177 . 1 . 1 28 28 ASN CA C 13 54.522 0.3 . 1 . . . . . 28 ASN CA . 50774 1 178 . 1 . 1 28 28 ASN CB C 13 37.153 0.3 . 1 . . . . . 28 ASN CB . 50774 1 179 . 1 . 1 28 28 ASN N N 15 116.096 0.3 . 1 . . . . . 28 ASN N . 50774 1 180 . 1 . 1 29 29 HIS H H 1 6.773 0.020 . 1 . . . . . 29 HIS H . 50774 1 181 . 1 . 1 29 29 HIS C C 13 172.731 0.3 . 1 . . . . . 29 HIS C . 50774 1 182 . 1 . 1 29 29 HIS CA C 13 54.510 0.3 . 1 . . . . . 29 HIS CA . 50774 1 183 . 1 . 1 29 29 HIS CB C 13 32.480 0.3 . 1 . . . . . 29 HIS CB . 50774 1 184 . 1 . 1 29 29 HIS N N 15 111.298 0.3 . 1 . . . . . 29 HIS N . 50774 1 185 . 1 . 1 30 30 PHE H H 1 8.560 0.020 . 1 . . . . . 30 PHE H . 50774 1 186 . 1 . 1 30 30 PHE C C 13 174.640 0.3 . 1 . . . . . 30 PHE C . 50774 1 187 . 1 . 1 30 30 PHE CA C 13 55.184 0.3 . 1 . . . . . 30 PHE CA . 50774 1 188 . 1 . 1 30 30 PHE CB C 13 39.655 0.3 . 1 . . . . . 30 PHE CB . 50774 1 189 . 1 . 1 30 30 PHE N N 15 122.192 0.3 . 1 . . . . . 30 PHE N . 50774 1 190 . 1 . 1 31 31 VAL H H 1 7.781 0.020 . 1 . . . . . 31 VAL H . 50774 1 191 . 1 . 1 31 31 VAL C C 13 173.371 0.3 . 1 . . . . . 31 VAL C . 50774 1 192 . 1 . 1 31 31 VAL CA C 13 60.058 0.3 . 1 . . . . . 31 VAL CA . 50774 1 193 . 1 . 1 31 31 VAL CB C 13 32.228 0.3 . 1 . . . . . 31 VAL CB . 50774 1 194 . 1 . 1 31 31 VAL N N 15 126.468 0.3 . 1 . . . . . 31 VAL N . 50774 1 195 . 1 . 1 32 32 ASP H H 1 7.812 0.020 . 1 . . . . . 32 ASP H . 50774 1 196 . 1 . 1 32 32 ASP C C 13 177.676 0.3 . 1 . . . . . 32 ASP C . 50774 1 197 . 1 . 1 32 32 ASP CA C 13 54.515 0.3 . 1 . . . . . 32 ASP CA . 50774 1 198 . 1 . 1 32 32 ASP CB C 13 41.495 0.3 . 1 . . . . . 32 ASP CB . 50774 1 199 . 1 . 1 32 32 ASP N N 15 122.269 0.3 . 1 . . . . . 32 ASP N . 50774 1 200 . 1 . 1 33 33 GLU H H 1 7.678 0.020 . 1 . . . . . 33 GLU H . 50774 1 201 . 1 . 1 33 33 GLU C C 13 174.279 0.3 . 1 . . . . . 33 GLU C . 50774 1 202 . 1 . 1 33 33 GLU CA C 13 55.580 0.3 . 1 . . . . . 33 GLU CA . 50774 1 203 . 1 . 1 33 33 GLU CB C 13 30.718 0.3 . 1 . . . . . 33 GLU CB . 50774 1 204 . 1 . 1 33 33 GLU CG C 13 35.981 0.3 . 1 . . . . . 33 GLU CG . 50774 1 205 . 1 . 1 33 33 GLU N N 15 119.559 0.3 . 1 . . . . . 33 GLU N . 50774 1 206 . 1 . 1 34 34 TYR H H 1 8.875 0.020 . 1 . . . . . 34 TYR H . 50774 1 207 . 1 . 1 34 34 TYR C C 13 175.348 0.3 . 1 . . . . . 34 TYR C . 50774 1 208 . 1 . 1 34 34 TYR CA C 13 58.837 0.3 . 1 . . . . . 34 TYR CA . 50774 1 209 . 1 . 1 34 34 TYR CB C 13 39.824 0.3 . 1 . . . . . 34 TYR CB . 50774 1 210 . 1 . 1 34 34 TYR N N 15 126.228 0.3 . 1 . . . . . 34 TYR N . 50774 1 211 . 1 . 1 35 35 ASP H H 1 7.884 0.020 . 1 . . . . . 35 ASP H . 50774 1 212 . 1 . 1 35 35 ASP C C 13 176.505 0.3 . 1 . . . . . 35 ASP C . 50774 1 213 . 1 . 1 35 35 ASP CA C 13 52.604 0.3 . 1 . . . . . 35 ASP CA . 50774 1 214 . 1 . 1 35 35 ASP CB C 13 41.570 0.3 . 1 . . . . . 35 ASP CB . 50774 1 215 . 1 . 1 35 35 ASP N N 15 128.945 0.3 . 1 . . . . . 35 ASP N . 50774 1 216 . 1 . 1 37 37 THR H H 1 9.073 0.020 . 1 . . . . . 37 THR H . 50774 1 217 . 1 . 1 37 37 THR C C 13 174.619 0.3 . 1 . . . . . 37 THR C . 50774 1 218 . 1 . 1 37 37 THR CA C 13 62.094 0.3 . 1 . . . . . 37 THR CA . 50774 1 219 . 1 . 1 37 37 THR CB C 13 70.150 0.3 . 1 . . . . . 37 THR CB . 50774 1 220 . 1 . 1 37 37 THR CG2 C 13 21.899 0.3 . 1 . . . . . 37 THR CG2 . 50774 1 221 . 1 . 1 37 37 THR N N 15 109.447 0.3 . 1 . . . . . 37 THR N . 50774 1 222 . 1 . 1 38 38 ILE H H 1 6.777 0.020 . 1 . . . . . 38 ILE H . 50774 1 223 . 1 . 1 38 38 ILE C C 13 174.702 0.3 . 1 . . . . . 38 ILE C . 50774 1 224 . 1 . 1 38 38 ILE CA C 13 62.204 0.3 . 1 . . . . . 38 ILE CA . 50774 1 225 . 1 . 1 38 38 ILE CB C 13 37.986 0.3 . 1 . . . . . 38 ILE CB . 50774 1 226 . 1 . 1 38 38 ILE CG1 C 13 27.877 0.3 . 1 . . . . . 38 ILE CG1 . 50774 1 227 . 1 . 1 38 38 ILE CG2 C 13 17.518 0.3 . 1 . . . . . 38 ILE CG2 . 50774 1 228 . 1 . 1 38 38 ILE CD1 C 13 12.672 0.3 . 1 . . . . . 38 ILE CD1 . 50774 1 229 . 1 . 1 38 38 ILE N N 15 120.819 0.3 . 1 . . . . . 38 ILE N . 50774 1 230 . 1 . 1 39 39 GLU H H 1 8.474 0.020 . 1 . . . . . 39 GLU H . 50774 1 231 . 1 . 1 39 39 GLU C C 13 174.118 0.3 . 1 . . . . . 39 GLU C . 50774 1 232 . 1 . 1 39 39 GLU CA C 13 54.421 0.3 . 1 . . . . . 39 GLU CA . 50774 1 233 . 1 . 1 39 39 GLU CB C 13 32.806 0.3 . 1 . . . . . 39 GLU CB . 50774 1 234 . 1 . 1 39 39 GLU CG C 13 37.217 0.3 . 1 . . . . . 39 GLU CG . 50774 1 235 . 1 . 1 39 39 GLU N N 15 132.926 0.3 . 1 . . . . . 39 GLU N . 50774 1 236 . 1 . 1 40 40 ASP H H 1 8.194 0.020 . 1 . . . . . 40 ASP H . 50774 1 237 . 1 . 1 40 40 ASP C C 13 173.224 0.3 . 1 . . . . . 40 ASP C . 50774 1 238 . 1 . 1 40 40 ASP CA C 13 52.423 0.3 . 1 . . . . . 40 ASP CA . 50774 1 239 . 1 . 1 40 40 ASP CB C 13 43.743 0.3 . 1 . . . . . 40 ASP CB . 50774 1 240 . 1 . 1 40 40 ASP N N 15 124.995 0.3 . 1 . . . . . 40 ASP N . 50774 1 241 . 1 . 1 41 41 SER H H 1 8.488 0.020 . 1 . . . . . 41 SER H . 50774 1 242 . 1 . 1 41 41 SER C C 13 173.400 0.3 . 1 . . . . . 41 SER C . 50774 1 243 . 1 . 1 41 41 SER CA C 13 55.611 0.3 . 1 . . . . . 41 SER CA . 50774 1 244 . 1 . 1 41 41 SER CB C 13 65.977 0.3 . 1 . . . . . 41 SER CB . 50774 1 245 . 1 . 1 41 41 SER N N 15 114.082 0.3 . 1 . . . . . 41 SER N . 50774 1 246 . 1 . 1 42 42 TYR H H 1 9.124 0.020 . 1 . . . . . 42 TYR H . 50774 1 247 . 1 . 1 42 42 TYR C C 13 174.308 0.3 . 1 . . . . . 42 TYR C . 50774 1 248 . 1 . 1 42 42 TYR CA C 13 56.864 0.3 . 1 . . . . . 42 TYR CA . 50774 1 249 . 1 . 1 42 42 TYR CB C 13 43.281 0.3 . 1 . . . . . 42 TYR CB . 50774 1 250 . 1 . 1 42 42 TYR N N 15 121.017 0.3 . 1 . . . . . 42 TYR N . 50774 1 251 . 1 . 1 43 43 ARG H H 1 8.431 0.020 . 1 . . . . . 43 ARG H . 50774 1 252 . 1 . 1 43 43 ARG C C 13 176.314 0.3 . 1 . . . . . 43 ARG C . 50774 1 253 . 1 . 1 43 43 ARG CA C 13 54.139 0.3 . 1 . . . . . 43 ARG CA . 50774 1 254 . 1 . 1 43 43 ARG CB C 13 33.892 0.3 . 1 . . . . . 43 ARG CB . 50774 1 255 . 1 . 1 43 43 ARG CG C 13 27.710 0.3 . 1 . . . . . 43 ARG CG . 50774 1 256 . 1 . 1 43 43 ARG CD C 13 43.583 0.3 . 1 . . . . . 43 ARG CD . 50774 1 257 . 1 . 1 43 43 ARG N N 15 120.062 0.3 . 1 . . . . . 43 ARG N . 50774 1 258 . 1 . 1 44 44 LYS H H 1 8.638 0.020 . 1 . . . . . 44 LYS H . 50774 1 259 . 1 . 1 44 44 LYS C C 13 173.683 0.3 . 1 . . . . . 44 LYS C . 50774 1 260 . 1 . 1 44 44 LYS CA C 13 55.548 0.3 . 1 . . . . . 44 LYS CA . 50774 1 261 . 1 . 1 44 44 LYS CB C 13 37.902 0.3 . 1 . . . . . 44 LYS CB . 50774 1 262 . 1 . 1 44 44 LYS CG C 13 24.953 0.3 . 1 . . . . . 44 LYS CG . 50774 1 263 . 1 . 1 44 44 LYS CD C 13 30.133 0.3 . 1 . . . . . 44 LYS CD . 50774 1 264 . 1 . 1 44 44 LYS N N 15 121.809 0.3 . 1 . . . . . 44 LYS N . 50774 1 265 . 1 . 1 45 45 GLN H H 1 8.847 0.020 . 1 . . . . . 45 GLN H . 50774 1 266 . 1 . 1 45 45 GLN C C 13 175.275 0.3 . 1 . . . . . 45 GLN C . 50774 1 267 . 1 . 1 45 45 GLN CA C 13 55.392 0.3 . 1 . . . . . 45 GLN CA . 50774 1 268 . 1 . 1 45 45 GLN CB C 13 29.715 0.3 . 1 . . . . . 45 GLN CB . 50774 1 269 . 1 . 1 45 45 GLN N N 15 128.939 0.3 . 1 . . . . . 45 GLN N . 50774 1 270 . 1 . 1 46 46 VAL H H 1 9.103 0.020 . 1 . . . . . 46 VAL H . 50774 1 271 . 1 . 1 46 46 VAL C C 13 173.107 0.3 . 1 . . . . . 46 VAL C . 50774 1 272 . 1 . 1 46 46 VAL CA C 13 59.457 0.3 . 1 . . . . . 46 VAL CA . 50774 1 273 . 1 . 1 46 46 VAL CB C 13 36.064 0.3 . 1 . . . . . 46 VAL CB . 50774 1 274 . 1 . 1 46 46 VAL CG1 C 13 21.695 0.3 . 1 . . . . . 46 VAL CG1 . 50774 1 275 . 1 . 1 46 46 VAL CG2 C 13 19.773 0.3 . 1 . . . . . 46 VAL CG2 . 50774 1 276 . 1 . 1 46 46 VAL N N 15 121.721 0.3 . 1 . . . . . 46 VAL N . 50774 1 277 . 1 . 1 47 47 VAL H H 1 8.136 0.020 . 1 . . . . . 47 VAL H . 50774 1 278 . 1 . 1 47 47 VAL C C 13 175.626 0.3 . 1 . . . . . 47 VAL C . 50774 1 279 . 1 . 1 47 47 VAL CA C 13 61.655 0.3 . 1 . . . . . 47 VAL CA . 50774 1 280 . 1 . 1 47 47 VAL CB C 13 32.172 0.3 . 1 . . . . . 47 VAL CB . 50774 1 281 . 1 . 1 47 47 VAL CG1 C 13 20.894 0.3 . 1 . . . . . 47 VAL CG1 . 50774 1 282 . 1 . 1 47 47 VAL CG2 C 13 20.894 0.3 . 1 . . . . . 47 VAL CG2 . 50774 1 283 . 1 . 1 47 47 VAL N N 15 122.174 0.3 . 1 . . . . . 47 VAL N . 50774 1 284 . 1 . 1 48 48 ILE H H 1 8.313 0.020 . 1 . . . . . 48 ILE H . 50774 1 285 . 1 . 1 48 48 ILE C C 13 176.607 0.3 . 1 . . . . . 48 ILE C . 50774 1 286 . 1 . 1 48 48 ILE CA C 13 60.289 0.3 . 1 . . . . . 48 ILE CA . 50774 1 287 . 1 . 1 48 48 ILE CB C 13 39.787 0.3 . 1 . . . . . 48 ILE CB . 50774 1 288 . 1 . 1 48 48 ILE CG2 C 13 16.039 0.3 . 1 . . . . . 48 ILE CG2 . 50774 1 289 . 1 . 1 48 48 ILE N N 15 125.818 0.3 . 1 . . . . . 48 ILE N . 50774 1 290 . 1 . 1 49 49 ASP H H 1 9.533 0.020 . 1 . . . . . 49 ASP H . 50774 1 291 . 1 . 1 49 49 ASP C C 13 176.177 0.3 . 1 . . . . . 49 ASP C . 50774 1 292 . 1 . 1 49 49 ASP CA C 13 55.329 0.3 . 1 . . . . . 49 ASP CA . 50774 1 293 . 1 . 1 49 49 ASP CB C 13 39.377 0.3 . 1 . . . . . 49 ASP CB . 50774 1 294 . 1 . 1 49 49 ASP N N 15 130.299 0.3 . 1 . . . . . 49 ASP N . 50774 1 295 . 1 . 1 50 50 GLY H H 1 8.288 0.020 . 1 . . . . . 50 GLY H . 50774 1 296 . 1 . 1 50 50 GLY HA2 H 1 3.488 0.020 . 2 . . . . . 50 GLY HA2 . 50774 1 297 . 1 . 1 50 50 GLY HA3 H 1 3.595 0.020 . 2 . . . . . 50 GLY HA3 . 50774 1 298 . 1 . 1 50 50 GLY C C 13 173.186 0.3 . 1 . . . . . 50 GLY C . 50774 1 299 . 1 . 1 50 50 GLY CA C 13 45.276 0.3 . 1 . . . . . 50 GLY CA . 50774 1 300 . 1 . 1 50 50 GLY N N 15 103.271 0.3 . 1 . . . . . 50 GLY N . 50774 1 301 . 1 . 1 51 51 GLU H H 1 7.704 0.020 . 1 . . . . . 51 GLU H . 50774 1 302 . 1 . 1 51 51 GLU HA H 1 4.613 0.020 . 1 . . . . . 51 GLU HA . 50774 1 303 . 1 . 1 51 51 GLU HB2 H 1 1.800 0.020 . 2 . . . . . 51 GLU HB2 . 50774 1 304 . 1 . 1 51 51 GLU HB3 H 1 2.034 0.020 . 2 . . . . . 51 GLU HB3 . 50774 1 305 . 1 . 1 51 51 GLU C C 13 175.597 0.3 . 1 . . . . . 51 GLU C . 50774 1 306 . 1 . 1 51 51 GLU CA C 13 54.640 0.3 . 1 . . . . . 51 GLU CA . 50774 1 307 . 1 . 1 51 51 GLU CB C 13 31.720 0.3 . 1 . . . . . 51 GLU CB . 50774 1 308 . 1 . 1 51 51 GLU CG C 13 36.296 0.3 . 1 . . . . . 51 GLU CG . 50774 1 309 . 1 . 1 51 51 GLU N N 15 122.618 0.3 . 1 . . . . . 51 GLU N . 50774 1 310 . 1 . 1 52 52 THR H H 1 9.031 0.020 . 1 . . . . . 52 THR H . 50774 1 311 . 1 . 1 52 52 THR C C 13 173.522 0.3 . 1 . . . . . 52 THR C . 50774 1 312 . 1 . 1 52 52 THR CA C 13 63.879 0.3 . 1 . . . . . 52 THR CA . 50774 1 313 . 1 . 1 52 52 THR CB C 13 68.062 0.3 . 1 . . . . . 52 THR CB . 50774 1 314 . 1 . 1 52 52 THR CG2 C 13 21.982 0.3 . 1 . . . . . 52 THR CG2 . 50774 1 315 . 1 . 1 52 52 THR N N 15 125.776 0.3 . 1 . . . . . 52 THR N . 50774 1 316 . 1 . 1 53 53 CYS H H 1 9.388 0.020 . 1 . . . . . 53 CYS H . 50774 1 317 . 1 . 1 53 53 CYS C C 13 171.393 0.3 . 1 . . . . . 53 CYS C . 50774 1 318 . 1 . 1 53 53 CYS CA C 13 56.482 0.3 . 1 . . . . . 53 CYS CA . 50774 1 319 . 1 . 1 53 53 CYS CB C 13 31.135 0.3 . 1 . . . . . 53 CYS CB . 50774 1 320 . 1 . 1 53 53 CYS N N 15 124.928 0.3 . 1 . . . . . 53 CYS N . 50774 1 321 . 1 . 1 54 54 LEU H H 1 8.817 0.020 . 1 . . . . . 54 LEU H . 50774 1 322 . 1 . 1 54 54 LEU C C 13 175.084 0.3 . 1 . . . . . 54 LEU C . 50774 1 323 . 1 . 1 54 54 LEU CA C 13 53.305 0.3 . 1 . . . . . 54 LEU CA . 50774 1 324 . 1 . 1 54 54 LEU CB C 13 43.982 0.3 . 1 . . . . . 54 LEU CB . 50774 1 325 . 1 . 1 54 54 LEU CG C 13 27.675 0.3 . 1 . . . . . 54 LEU CG . 50774 1 326 . 1 . 1 54 54 LEU CD1 C 13 24.494 0.3 . 1 . . . . . 54 LEU CD1 . 50774 1 327 . 1 . 1 54 54 LEU CD2 C 13 24.494 0.3 . 1 . . . . . 54 LEU CD2 . 50774 1 328 . 1 . 1 54 54 LEU N N 15 122.802 0.3 . 1 . . . . . 54 LEU N . 50774 1 329 . 1 . 1 55 55 LEU H H 1 9.089 0.020 . 1 . . . . . 55 LEU H . 50774 1 330 . 1 . 1 55 55 LEU C C 13 174.367 0.3 . 1 . . . . . 55 LEU C . 50774 1 331 . 1 . 1 55 55 LEU CA C 13 53.596 0.3 . 1 . . . . . 55 LEU CA . 50774 1 332 . 1 . 1 55 55 LEU CB C 13 41.887 0.3 . 1 . . . . . 55 LEU CB . 50774 1 333 . 1 . 1 55 55 LEU CG C 13 26.373 0.3 . 1 . . . . . 55 LEU CG . 50774 1 334 . 1 . 1 55 55 LEU CD1 C 13 24.452 0.3 . 1 . . . . . 55 LEU CD1 . 50774 1 335 . 1 . 1 55 55 LEU CD2 C 13 24.452 0.3 . 1 . . . . . 55 LEU CD2 . 50774 1 336 . 1 . 1 55 55 LEU N N 15 123.869 0.3 . 1 . . . . . 55 LEU N . 50774 1 337 . 1 . 1 56 56 ASP H H 1 8.713 0.020 . 1 . . . . . 56 ASP H . 50774 1 338 . 1 . 1 56 56 ASP C C 13 174.976 0.3 . 1 . . . . . 56 ASP C . 50774 1 339 . 1 . 1 56 56 ASP CA C 13 52.978 0.3 . 1 . . . . . 56 ASP CA . 50774 1 340 . 1 . 1 56 56 ASP CB C 13 42.165 0.3 . 1 . . . . . 56 ASP CB . 50774 1 341 . 1 . 1 56 56 ASP N N 15 125.655 0.3 . 1 . . . . . 56 ASP N . 50774 1 342 . 1 . 1 57 57 ILE H H 1 9.223 0.020 . 1 . . . . . 57 ILE H . 50774 1 343 . 1 . 1 57 57 ILE C C 13 174.996 0.3 . 1 . . . . . 57 ILE C . 50774 1 344 . 1 . 1 57 57 ILE CA C 13 60.094 0.3 . 1 . . . . . 57 ILE CA . 50774 1 345 . 1 . 1 57 57 ILE CB C 13 41.986 0.3 . 1 . . . . . 57 ILE CB . 50774 1 346 . 1 . 1 57 57 ILE CG1 C 13 28.211 0.3 . 1 . . . . . 57 ILE CG1 . 50774 1 347 . 1 . 1 57 57 ILE CG2 C 13 19.105 0.3 . 1 . . . . . 57 ILE CG2 . 50774 1 348 . 1 . 1 57 57 ILE N N 15 123.989 0.3 . 1 . . . . . 57 ILE N . 50774 1 349 . 1 . 1 58 58 LEU H H 1 8.690 0.020 . 1 . . . . . 58 LEU H . 50774 1 350 . 1 . 1 58 58 LEU C C 13 173.707 0.3 . 1 . . . . . 58 LEU C . 50774 1 351 . 1 . 1 58 58 LEU CA C 13 54.042 0.3 . 1 . . . . . 58 LEU CA . 50774 1 352 . 1 . 1 58 58 LEU CB C 13 42.831 0.3 . 1 . . . . . 58 LEU CB . 50774 1 353 . 1 . 1 58 58 LEU CG C 13 27.005 0.3 . 1 . . . . . 58 LEU CG . 50774 1 354 . 1 . 1 58 58 LEU CD1 C 13 22.987 0.3 . 1 . . . . . 58 LEU CD1 . 50774 1 355 . 1 . 1 58 58 LEU CD2 C 13 22.987 0.3 . 1 . . . . . 58 LEU CD2 . 50774 1 356 . 1 . 1 58 58 LEU N N 15 127.338 0.3 . 1 . . . . . 58 LEU N . 50774 1 357 . 1 . 1 59 59 ASP H H 1 8.507 0.020 . 1 . . . . . 59 ASP H . 50774 1 358 . 1 . 1 59 59 ASP C C 13 175.436 0.3 . 1 . . . . . 59 ASP C . 50774 1 359 . 1 . 1 59 59 ASP CA C 13 53.106 0.3 . 1 . . . . . 59 ASP CA . 50774 1 360 . 1 . 1 59 59 ASP CB C 13 41.319 0.3 . 1 . . . . . 59 ASP CB . 50774 1 361 . 1 . 1 59 59 ASP N N 15 129.389 0.3 . 1 . . . . . 59 ASP N . 50774 1 362 . 1 . 1 60 60 THR H H 1 6.723 0.020 . 1 . . . . . 60 THR H . 50774 1 363 . 1 . 1 60 60 THR C C 13 173.926 0.3 . 1 . . . . . 60 THR C . 50774 1 364 . 1 . 1 60 60 THR CA C 13 61.644 0.3 . 1 . . . . . 60 THR CA . 50774 1 365 . 1 . 1 60 60 THR CB C 13 71.988 0.3 . 1 . . . . . 60 THR CB . 50774 1 366 . 1 . 1 60 60 THR CG2 C 13 18.550 0.3 . 1 . . . . . 60 THR CG2 . 50774 1 367 . 1 . 1 60 60 THR N N 15 109.785 0.3 . 1 . . . . . 60 THR N . 50774 1 368 . 1 . 1 61 61 ALA H H 1 9.113 0.020 . 1 . . . . . 61 ALA H . 50774 1 369 . 1 . 1 61 61 ALA C C 13 177.922 0.3 . 1 . . . . . 61 ALA C . 50774 1 370 . 1 . 1 61 61 ALA CA C 13 51.728 0.3 . 1 . . . . . 61 ALA CA . 50774 1 371 . 1 . 1 61 61 ALA CB C 13 21.110 0.3 . 1 . . . . . 61 ALA CB . 50774 1 372 . 1 . 1 61 61 ALA N N 15 121.006 0.3 . 1 . . . . . 61 ALA N . 50774 1 373 . 1 . 1 62 62 GLY H H 1 8.478 0.020 . 1 . . . . . 62 GLY H . 50774 1 374 . 1 . 1 62 62 GLY HA2 H 1 4.759 0.020 . 1 . . . . . 62 GLY HA2 . 50774 1 375 . 1 . 1 62 62 GLY HA3 H 1 4.759 0.020 . 1 . . . . . 62 GLY HA3 . 50774 1 376 . 1 . 1 62 62 GLY C C 13 175.172 0.3 . 1 . . . . . 62 GLY C . 50774 1 377 . 1 . 1 62 62 GLY CA C 13 46.085 0.3 . 1 . . . . . 62 GLY CA . 50774 1 378 . 1 . 1 62 62 GLY N N 15 108.010 0.3 . 1 . . . . . 62 GLY N . 50774 1 379 . 1 . 1 63 63 GLN H H 1 8.634 0.020 . 1 . . . . . 63 GLN H . 50774 1 380 . 1 . 1 63 63 GLN HA H 1 4.394 0.020 . 1 . . . . . 63 GLN HA . 50774 1 381 . 1 . 1 63 63 GLN C C 13 176.376 0.3 . 1 . . . . . 63 GLN C . 50774 1 382 . 1 . 1 63 63 GLN CA C 13 56.324 0.3 . 1 . . . . . 63 GLN CA . 50774 1 383 . 1 . 1 63 63 GLN CB C 13 29.127 0.3 . 1 . . . . . 63 GLN CB . 50774 1 384 . 1 . 1 63 63 GLN CG C 13 34.059 0.3 . 1 . . . . . 63 GLN CG . 50774 1 385 . 1 . 1 63 63 GLN N N 15 119.068 0.3 . 1 . . . . . 63 GLN N . 50774 1 386 . 1 . 1 64 64 GLU H H 1 8.763 0.020 . 1 . . . . . 64 GLU H . 50774 1 387 . 1 . 1 64 64 GLU C C 13 176.768 0.3 . 1 . . . . . 64 GLU C . 50774 1 388 . 1 . 1 64 64 GLU CA C 13 57.621 0.3 . 1 . . . . . 64 GLU CA . 50774 1 389 . 1 . 1 64 64 GLU CB C 13 29.529 0.3 . 1 . . . . . 64 GLU CB . 50774 1 390 . 1 . 1 64 64 GLU CG C 13 36.399 0.3 . 1 . . . . . 64 GLU CG . 50774 1 391 . 1 . 1 64 64 GLU N N 15 120.668 0.3 . 1 . . . . . 64 GLU N . 50774 1 392 . 1 . 1 65 65 GLU H H 1 8.315 0.020 . 1 . . . . . 65 GLU H . 50774 1 393 . 1 . 1 65 65 GLU C C 13 175.890 0.3 . 1 . . . . . 65 GLU C . 50774 1 394 . 1 . 1 65 65 GLU CA C 13 56.520 0.3 . 1 . . . . . 65 GLU CA . 50774 1 395 . 1 . 1 65 65 GLU CB C 13 30.300 0.3 . 1 . . . . . 65 GLU CB . 50774 1 396 . 1 . 1 65 65 GLU CG C 13 36.148 0.3 . 1 . . . . . 65 GLU CG . 50774 1 397 . 1 . 1 65 65 GLU N N 15 120.167 0.3 . 1 . . . . . 65 GLU N . 50774 1 398 . 1 . 1 66 66 TYR H H 1 8.317 0.020 . 1 . . . . . 66 TYR H . 50774 1 399 . 1 . 1 66 66 TYR C C 13 175.630 0.3 . 1 . . . . . 66 TYR C . 50774 1 400 . 1 . 1 66 66 TYR CA C 13 58.238 0.3 . 1 . . . . . 66 TYR CA . 50774 1 401 . 1 . 1 66 66 TYR CB C 13 38.297 0.3 . 1 . . . . . 66 TYR CB . 50774 1 402 . 1 . 1 66 66 TYR N N 15 121.164 0.3 . 1 . . . . . 66 TYR N . 50774 1 403 . 1 . 1 67 67 SER H H 1 7.890 0.020 . 1 . . . . . 67 SER H . 50774 1 404 . 1 . 1 67 67 SER C C 13 174.225 0.3 . 1 . . . . . 67 SER C . 50774 1 405 . 1 . 1 67 67 SER CA C 13 56.623 0.3 . 1 . . . . . 67 SER CA . 50774 1 406 . 1 . 1 67 67 SER CB C 13 64.004 0.3 . 1 . . . . . 67 SER CB . 50774 1 407 . 1 . 1 67 67 SER N N 15 120.134 0.3 . 1 . . . . . 67 SER N . 50774 1 408 . 1 . 1 69 69 MET H H 1 8.310 0.020 . 1 . . . . . 69 MET H . 50774 1 409 . 1 . 1 69 69 MET C C 13 177.618 0.3 . 1 . . . . . 69 MET C . 50774 1 410 . 1 . 1 69 69 MET CA C 13 57.901 0.3 . 1 . . . . . 69 MET CA . 50774 1 411 . 1 . 1 69 69 MET CB C 13 32.864 0.3 . 1 . . . . . 69 MET CB . 50774 1 412 . 1 . 1 69 69 MET N N 15 117.868 0.3 . 1 . . . . . 69 MET N . 50774 1 413 . 1 . 1 70 70 ARG H H 1 7.911 0.020 . 1 . . . . . 70 ARG H . 50774 1 414 . 1 . 1 70 70 ARG HA H 1 4.321 0.020 . 1 . . . . . 70 ARG HA . 50774 1 415 . 1 . 1 70 70 ARG HB2 H 1 1.893 0.020 . 1 . . . . . 70 ARG HB2 . 50774 1 416 . 1 . 1 70 70 ARG HB3 H 1 1.893 0.020 . 1 . . . . . 70 ARG HB3 . 50774 1 417 . 1 . 1 70 70 ARG C C 13 178.028 0.3 . 1 . . . . . 70 ARG C . 50774 1 418 . 1 . 1 70 70 ARG CA C 13 59.087 0.3 . 1 . . . . . 70 ARG CA . 50774 1 419 . 1 . 1 70 70 ARG CB C 13 29.631 0.3 . 1 . . . . . 70 ARG CB . 50774 1 420 . 1 . 1 70 70 ARG N N 15 120.941 0.3 . 1 . . . . . 70 ARG N . 50774 1 421 . 1 . 1 71 71 ASP H H 1 8.152 0.020 . 1 . . . . . 71 ASP H . 50774 1 422 . 1 . 1 71 71 ASP HA H 1 4.262 0.020 . 1 . . . . . 71 ASP HA . 50774 1 423 . 1 . 1 71 71 ASP HB2 H 1 2.712 0.020 . 1 . . . . . 71 ASP HB2 . 50774 1 424 . 1 . 1 71 71 ASP HB3 H 1 2.712 0.020 . 1 . . . . . 71 ASP HB3 . 50774 1 425 . 1 . 1 71 71 ASP C C 13 178.024 0.3 . 1 . . . . . 71 ASP C . 50774 1 426 . 1 . 1 71 71 ASP CA C 13 57.600 0.3 . 1 . . . . . 71 ASP CA . 50774 1 427 . 1 . 1 71 71 ASP CB C 13 40.901 0.3 . 1 . . . . . 71 ASP CB . 50774 1 428 . 1 . 1 71 71 ASP N N 15 118.608 0.3 . 1 . . . . . 71 ASP N . 50774 1 429 . 1 . 1 72 72 GLN H H 1 7.863 0.020 . 1 . . . . . 72 GLN H . 50774 1 430 . 1 . 1 72 72 GLN HA H 1 4.087 0.020 . 1 . . . . . 72 GLN HA . 50774 1 431 . 1 . 1 72 72 GLN HB2 H 1 2.200 0.020 . 1 . . . . . 72 GLN HB2 . 50774 1 432 . 1 . 1 72 72 GLN HB3 H 1 2.200 0.020 . 1 . . . . . 72 GLN HB3 . 50774 1 433 . 1 . 1 72 72 GLN C C 13 179.446 0.3 . 1 . . . . . 72 GLN C . 50774 1 434 . 1 . 1 72 72 GLN CA C 13 59.163 0.3 . 1 . . . . . 72 GLN CA . 50774 1 435 . 1 . 1 72 72 GLN CB C 13 28.043 0.3 . 1 . . . . . 72 GLN CB . 50774 1 436 . 1 . 1 72 72 GLN N N 15 117.518 0.3 . 1 . . . . . 72 GLN N . 50774 1 437 . 1 . 1 73 73 TYR H H 1 8.272 0.020 . 1 . . . . . 73 TYR H . 50774 1 438 . 1 . 1 73 73 TYR HA H 1 4.671 0.020 . 1 . . . . . 73 TYR HA . 50774 1 439 . 1 . 1 73 73 TYR C C 13 178.565 0.3 . 1 . . . . . 73 TYR C . 50774 1 440 . 1 . 1 73 73 TYR CA C 13 61.154 0.3 . 1 . . . . . 73 TYR CA . 50774 1 441 . 1 . 1 73 73 TYR CB C 13 37.986 0.3 . 1 . . . . . 73 TYR CB . 50774 1 442 . 1 . 1 73 73 TYR N N 15 119.940 0.3 . 1 . . . . . 73 TYR N . 50774 1 443 . 1 . 1 74 74 MET H H 1 8.589 0.020 . 1 . . . . . 74 MET H . 50774 1 444 . 1 . 1 74 74 MET C C 13 177.062 0.3 . 1 . . . . . 74 MET C . 50774 1 445 . 1 . 1 74 74 MET CA C 13 58.273 0.3 . 1 . . . . . 74 MET CA . 50774 1 446 . 1 . 1 74 74 MET CB C 13 30.587 0.3 . 1 . . . . . 74 MET CB . 50774 1 447 . 1 . 1 74 74 MET N N 15 119.048 0.3 . 1 . . . . . 74 MET N . 50774 1 448 . 1 . 1 75 75 ARG H H 1 7.975 0.020 . 1 . . . . . 75 ARG H . 50774 1 449 . 1 . 1 75 75 ARG HA H 1 3.997 0.020 . 1 . . . . . 75 ARG HA . 50774 1 450 . 1 . 1 75 75 ARG HB2 H 1 1.902 0.020 . 1 . . . . . 75 ARG HB2 . 50774 1 451 . 1 . 1 75 75 ARG HB3 H 1 1.902 0.020 . 1 . . . . . 75 ARG HB3 . 50774 1 452 . 1 . 1 75 75 ARG C C 13 179.096 0.3 . 1 . . . . . 75 ARG C . 50774 1 453 . 1 . 1 75 75 ARG CA C 13 59.652 0.3 . 1 . . . . . 75 ARG CA . 50774 1 454 . 1 . 1 75 75 ARG CB C 13 30.467 0.3 . 1 . . . . . 75 ARG CB . 50774 1 455 . 1 . 1 75 75 ARG N N 15 115.571 0.3 . 1 . . . . . 75 ARG N . 50774 1 456 . 1 . 1 76 76 THR H H 1 7.945 0.020 . 1 . . . . . 76 THR H . 50774 1 457 . 1 . 1 76 76 THR HA H 1 4.262 0.020 . 1 . . . . . 76 THR HA . 50774 1 458 . 1 . 1 76 76 THR C C 13 175.600 0.3 . 1 . . . . . 76 THR C . 50774 1 459 . 1 . 1 76 76 THR CA C 13 62.374 0.3 . 1 . . . . . 76 THR CA . 50774 1 460 . 1 . 1 76 76 THR CB C 13 69.953 0.3 . 1 . . . . . 76 THR CB . 50774 1 461 . 1 . 1 76 76 THR CG2 C 13 21.731 0.3 . 1 . . . . . 76 THR CG2 . 50774 1 462 . 1 . 1 76 76 THR N N 15 107.823 0.3 . 1 . . . . . 76 THR N . 50774 1 463 . 1 . 1 77 77 GLY H H 1 8.025 0.020 . 1 . . . . . 77 GLY H . 50774 1 464 . 1 . 1 77 77 GLY HA2 H 1 3.429 0.020 . 1 . . . . . 77 GLY HA2 . 50774 1 465 . 1 . 1 77 77 GLY HA3 H 1 3.429 0.020 . 1 . . . . . 77 GLY HA3 . 50774 1 466 . 1 . 1 77 77 GLY C C 13 172.806 0.3 . 1 . . . . . 77 GLY C . 50774 1 467 . 1 . 1 77 77 GLY CA C 13 46.151 0.3 . 1 . . . . . 77 GLY CA . 50774 1 468 . 1 . 1 77 77 GLY N N 15 111.427 0.3 . 1 . . . . . 77 GLY N . 50774 1 469 . 1 . 1 78 78 GLU H H 1 8.936 0.020 . 1 . . . . . 78 GLU H . 50774 1 470 . 1 . 1 78 78 GLU HA H 1 4.481 0.020 . 1 . . . . . 78 GLU HA . 50774 1 471 . 1 . 1 78 78 GLU HB2 H 1 2.312 0.020 . 2 . . . . . 78 GLU HB2 . 50774 1 472 . 1 . 1 78 78 GLU HB3 H 1 2.301 0.020 . 2 . . . . . 78 GLU HB3 . 50774 1 473 . 1 . 1 78 78 GLU C C 13 176.527 0.3 . 1 . . . . . 78 GLU C . 50774 1 474 . 1 . 1 78 78 GLU CA C 13 56.773 0.3 . 1 . . . . . 78 GLU CA . 50774 1 475 . 1 . 1 78 78 GLU CB C 13 32.406 0.3 . 1 . . . . . 78 GLU CB . 50774 1 476 . 1 . 1 78 78 GLU N N 15 121.946 0.3 . 1 . . . . . 78 GLU N . 50774 1 477 . 1 . 1 79 79 GLY H H 1 7.101 0.020 . 1 . . . . . 79 GLY H . 50774 1 478 . 1 . 1 79 79 GLY C C 13 170.661 0.3 . 1 . . . . . 79 GLY C . 50774 1 479 . 1 . 1 79 79 GLY CA C 13 45.554 0.3 . 1 . . . . . 79 GLY CA . 50774 1 480 . 1 . 1 79 79 GLY N N 15 101.062 0.3 . 1 . . . . . 79 GLY N . 50774 1 481 . 1 . 1 80 80 PHE H H 1 8.182 0.020 . 1 . . . . . 80 PHE H . 50774 1 482 . 1 . 1 80 80 PHE C C 13 173.639 0.3 . 1 . . . . . 80 PHE C . 50774 1 483 . 1 . 1 80 80 PHE CA C 13 56.750 0.3 . 1 . . . . . 80 PHE CA . 50774 1 484 . 1 . 1 80 80 PHE CB C 13 42.664 0.3 . 1 . . . . . 80 PHE CB . 50774 1 485 . 1 . 1 80 80 PHE N N 15 121.300 0.3 . 1 . . . . . 80 PHE N . 50774 1 486 . 1 . 1 81 81 LEU H H 1 9.233 0.020 . 1 . . . . . 81 LEU H . 50774 1 487 . 1 . 1 81 81 LEU C C 13 174.750 0.3 . 1 . . . . . 81 LEU C . 50774 1 488 . 1 . 1 81 81 LEU CA C 13 53.795 0.3 . 1 . . . . . 81 LEU CA . 50774 1 489 . 1 . 1 81 81 LEU CB C 13 43.166 0.3 . 1 . . . . . 81 LEU CB . 50774 1 490 . 1 . 1 81 81 LEU CG C 13 25.454 0.3 . 1 . . . . . 81 LEU CG . 50774 1 491 . 1 . 1 81 81 LEU N N 15 126.727 0.3 . 1 . . . . . 81 LEU N . 50774 1 492 . 1 . 1 82 82 CYS H H 1 8.755 0.020 . 1 . . . . . 82 CYS H . 50774 1 493 . 1 . 1 82 82 CYS C C 13 172.792 0.3 . 1 . . . . . 82 CYS C . 50774 1 494 . 1 . 1 82 82 CYS CA C 13 57.678 0.3 . 1 . . . . . 82 CYS CA . 50774 1 495 . 1 . 1 82 82 CYS CB C 13 27.626 0.3 . 1 . . . . . 82 CYS CB . 50774 1 496 . 1 . 1 82 82 CYS N N 15 124.626 0.3 . 1 . . . . . 82 CYS N . 50774 1 497 . 1 . 1 83 83 VAL H H 1 8.992 0.020 . 1 . . . . . 83 VAL H . 50774 1 498 . 1 . 1 83 83 VAL C C 13 174.999 0.3 . 1 . . . . . 83 VAL C . 50774 1 499 . 1 . 1 83 83 VAL CA C 13 61.274 0.3 . 1 . . . . . 83 VAL CA . 50774 1 500 . 1 . 1 83 83 VAL CB C 13 33.391 0.3 . 1 . . . . . 83 VAL CB . 50774 1 501 . 1 . 1 83 83 VAL N N 15 126.111 0.3 . 1 . . . . . 83 VAL N . 50774 1 502 . 1 . 1 84 84 PHE H H 1 9.316 0.020 . 1 . . . . . 84 PHE H . 50774 1 503 . 1 . 1 84 84 PHE C C 13 171.247 0.3 . 1 . . . . . 84 PHE C . 50774 1 504 . 1 . 1 84 84 PHE CA C 13 55.235 0.3 . 1 . . . . . 84 PHE CA . 50774 1 505 . 1 . 1 84 84 PHE CB C 13 40.566 0.3 . 1 . . . . . 84 PHE CB . 50774 1 506 . 1 . 1 84 84 PHE N N 15 123.673 0.3 . 1 . . . . . 84 PHE N . 50774 1 507 . 1 . 1 85 85 ALA H H 1 8.804 0.020 . 1 . . . . . 85 ALA H . 50774 1 508 . 1 . 1 85 85 ALA C C 13 179.296 0.3 . 1 . . . . . 85 ALA C . 50774 1 509 . 1 . 1 85 85 ALA CA C 13 49.786 0.3 . 1 . . . . . 85 ALA CA . 50774 1 510 . 1 . 1 85 85 ALA CB C 13 21.528 0.3 . 1 . . . . . 85 ALA CB . 50774 1 511 . 1 . 1 85 85 ALA N N 15 121.522 0.3 . 1 . . . . . 85 ALA N . 50774 1 512 . 1 . 1 86 86 ILE H H 1 8.507 0.020 . 1 . . . . . 86 ILE H . 50774 1 513 . 1 . 1 86 86 ILE C C 13 174.122 0.3 . 1 . . . . . 86 ILE C . 50774 1 514 . 1 . 1 86 86 ILE CA C 13 63.346 0.3 . 1 . . . . . 86 ILE CA . 50774 1 515 . 1 . 1 86 86 ILE N N 15 113.597 0.3 . 1 . . . . . 86 ILE N . 50774 1 516 . 1 . 1 87 87 ASN H H 1 7.914 0.020 . 1 . . . . . 87 ASN H . 50774 1 517 . 1 . 1 87 87 ASN C C 13 174.663 0.3 . 1 . . . . . 87 ASN C . 50774 1 518 . 1 . 1 87 87 ASN CA C 13 52.072 0.3 . 1 . . . . . 87 ASN CA . 50774 1 519 . 1 . 1 87 87 ASN CB C 13 37.902 0.3 . 1 . . . . . 87 ASN CB . 50774 1 520 . 1 . 1 87 87 ASN N N 15 117.024 0.3 . 1 . . . . . 87 ASN N . 50774 1 521 . 1 . 1 88 88 ASN H H 1 7.902 0.020 . 1 . . . . . 88 ASN H . 50774 1 522 . 1 . 1 88 88 ASN C C 13 174.892 0.3 . 1 . . . . . 88 ASN C . 50774 1 523 . 1 . 1 88 88 ASN CA C 13 52.200 0.3 . 1 . . . . . 88 ASN CA . 50774 1 524 . 1 . 1 88 88 ASN CB C 13 39.502 0.3 . 1 . . . . . 88 ASN CB . 50774 1 525 . 1 . 1 88 88 ASN N N 15 119.308 0.3 . 1 . . . . . 88 ASN N . 50774 1 526 . 1 . 1 90 90 LYS H H 1 8.468 0.020 . 1 . . . . . 90 LYS H . 50774 1 527 . 1 . 1 90 90 LYS C C 13 178.131 0.3 . 1 . . . . . 90 LYS C . 50774 1 528 . 1 . 1 90 90 LYS CA C 13 59.436 0.3 . 1 . . . . . 90 LYS CA . 50774 1 529 . 1 . 1 90 90 LYS CB C 13 31.308 0.3 . 1 . . . . . 90 LYS CB . 50774 1 530 . 1 . 1 90 90 LYS CG C 13 24.702 0.3 . 1 . . . . . 90 LYS CG . 50774 1 531 . 1 . 1 90 90 LYS CD C 13 28.545 0.3 . 1 . . . . . 90 LYS CD . 50774 1 532 . 1 . 1 90 90 LYS N N 15 124.149 0.3 . 1 . . . . . 90 LYS N . 50774 1 533 . 1 . 1 91 91 SER H H 1 8.154 0.020 . 1 . . . . . 91 SER H . 50774 1 534 . 1 . 1 91 91 SER C C 13 175.816 0.3 . 1 . . . . . 91 SER C . 50774 1 535 . 1 . 1 91 91 SER CA C 13 61.756 0.3 . 1 . . . . . 91 SER CA . 50774 1 536 . 1 . 1 91 91 SER CB C 13 63.534 0.3 . 1 . . . . . 91 SER CB . 50774 1 537 . 1 . 1 91 91 SER N N 15 114.399 0.3 . 1 . . . . . 91 SER N . 50774 1 538 . 1 . 1 92 92 PHE H H 1 7.443 0.020 . 1 . . . . . 92 PHE H . 50774 1 539 . 1 . 1 92 92 PHE C C 13 177.364 0.3 . 1 . . . . . 92 PHE C . 50774 1 540 . 1 . 1 92 92 PHE CA C 13 59.826 0.3 . 1 . . . . . 92 PHE CA . 50774 1 541 . 1 . 1 92 92 PHE CB C 13 40.042 0.3 . 1 . . . . . 92 PHE CB . 50774 1 542 . 1 . 1 92 92 PHE N N 15 124.691 0.3 . 1 . . . . . 92 PHE N . 50774 1 543 . 1 . 1 93 93 GLU H H 1 8.476 0.020 . 1 . . . . . 93 GLU H . 50774 1 544 . 1 . 1 93 93 GLU C C 13 179.580 0.3 . 1 . . . . . 93 GLU C . 50774 1 545 . 1 . 1 93 93 GLU CA C 13 59.115 0.3 . 1 . . . . . 93 GLU CA . 50774 1 546 . 1 . 1 93 93 GLU CB C 13 29.063 0.3 . 1 . . . . . 93 GLU CB . 50774 1 547 . 1 . 1 93 93 GLU CG C 13 36.733 0.3 . 1 . . . . . 93 GLU CG . 50774 1 548 . 1 . 1 93 93 GLU N N 15 121.884 0.3 . 1 . . . . . 93 GLU N . 50774 1 549 . 1 . 1 94 94 ASP H H 1 8.498 0.020 . 1 . . . . . 94 ASP H . 50774 1 550 . 1 . 1 94 94 ASP C C 13 177.662 0.3 . 1 . . . . . 94 ASP C . 50774 1 551 . 1 . 1 94 94 ASP CA C 13 56.112 0.3 . 1 . . . . . 94 ASP CA . 50774 1 552 . 1 . 1 94 94 ASP CB C 13 41.186 0.3 . 1 . . . . . 94 ASP CB . 50774 1 553 . 1 . 1 94 94 ASP N N 15 116.950 0.3 . 1 . . . . . 94 ASP N . 50774 1 554 . 1 . 1 95 95 ILE H H 1 7.625 0.020 . 1 . . . . . 95 ILE H . 50774 1 555 . 1 . 1 95 95 ILE C C 13 177.369 0.3 . 1 . . . . . 95 ILE C . 50774 1 556 . 1 . 1 95 95 ILE CA C 13 62.563 0.3 . 1 . . . . . 95 ILE CA . 50774 1 557 . 1 . 1 95 95 ILE CB C 13 34.068 0.3 . 1 . . . . . 95 ILE CB . 50774 1 558 . 1 . 1 95 95 ILE CG1 C 13 26.670 0.3 . 1 . . . . . 95 ILE CG1 . 50774 1 559 . 1 . 1 95 95 ILE CG2 C 13 17.379 0.3 . 1 . . . . . 95 ILE CG2 . 50774 1 560 . 1 . 1 95 95 ILE N N 15 120.586 0.3 . 1 . . . . . 95 ILE N . 50774 1 561 . 1 . 1 96 96 HIS H H 1 7.728 0.020 . 1 . . . . . 96 HIS H . 50774 1 562 . 1 . 1 96 96 HIS C C 13 177.102 0.3 . 1 . . . . . 96 HIS C . 50774 1 563 . 1 . 1 96 96 HIS CA C 13 59.981 0.3 . 1 . . . . . 96 HIS CA . 50774 1 564 . 1 . 1 96 96 HIS CB C 13 30.353 0.3 . 1 . . . . . 96 HIS CB . 50774 1 565 . 1 . 1 96 96 HIS N N 15 116.876 0.3 . 1 . . . . . 96 HIS N . 50774 1 566 . 1 . 1 97 97 HIS H H 1 7.248 0.020 . 1 . . . . . 97 HIS H . 50774 1 567 . 1 . 1 97 97 HIS C C 13 178.346 0.3 . 1 . . . . . 97 HIS C . 50774 1 568 . 1 . 1 97 97 HIS CA C 13 58.638 0.3 . 1 . . . . . 97 HIS CA . 50774 1 569 . 1 . 1 97 97 HIS CB C 13 29.130 0.3 . 1 . . . . . 97 HIS CB . 50774 1 570 . 1 . 1 97 97 HIS N N 15 117.222 0.3 . 1 . . . . . 97 HIS N . 50774 1 571 . 1 . 1 98 98 TYR H H 1 7.672 0.020 . 1 . . . . . 98 TYR H . 50774 1 572 . 1 . 1 98 98 TYR C C 13 177.800 0.3 . 1 . . . . . 98 TYR C . 50774 1 573 . 1 . 1 98 98 TYR CA C 13 63.049 0.3 . 1 . . . . . 98 TYR CA . 50774 1 574 . 1 . 1 98 98 TYR CB C 13 37.715 0.3 . 1 . . . . . 98 TYR CB . 50774 1 575 . 1 . 1 98 98 TYR N N 15 118.721 0.3 . 1 . . . . . 98 TYR N . 50774 1 576 . 1 . 1 99 99 ARG H H 1 8.506 0.020 . 1 . . . . . 99 ARG H . 50774 1 577 . 1 . 1 99 99 ARG C C 13 177.560 0.3 . 1 . . . . . 99 ARG C . 50774 1 578 . 1 . 1 99 99 ARG CA C 13 59.995 0.3 . 1 . . . . . 99 ARG CA . 50774 1 579 . 1 . 1 99 99 ARG CB C 13 28.659 0.3 . 1 . . . . . 99 ARG CB . 50774 1 580 . 1 . 1 99 99 ARG CG C 13 28.009 0.3 . 1 . . . . . 99 ARG CG . 50774 1 581 . 1 . 1 99 99 ARG CD C 13 43.160 0.3 . 1 . . . . . 99 ARG CD . 50774 1 582 . 1 . 1 99 99 ARG N N 15 118.768 0.3 . 1 . . . . . 99 ARG N . 50774 1 583 . 1 . 1 100 100 GLU H H 1 7.954 0.020 . 1 . . . . . 100 GLU H . 50774 1 584 . 1 . 1 100 100 GLU C C 13 178.877 0.3 . 1 . . . . . 100 GLU C . 50774 1 585 . 1 . 1 100 100 GLU CA C 13 59.039 0.3 . 1 . . . . . 100 GLU CA . 50774 1 586 . 1 . 1 100 100 GLU CB C 13 29.052 0.3 . 1 . . . . . 100 GLU CB . 50774 1 587 . 1 . 1 100 100 GLU N N 15 117.683 0.3 . 1 . . . . . 100 GLU N . 50774 1 588 . 1 . 1 101 101 GLN H H 1 7.817 0.020 . 1 . . . . . 101 GLN H . 50774 1 589 . 1 . 1 101 101 GLN C C 13 177.940 0.3 . 1 . . . . . 101 GLN C . 50774 1 590 . 1 . 1 101 101 GLN CA C 13 58.960 0.3 . 1 . . . . . 101 GLN CA . 50774 1 591 . 1 . 1 101 101 GLN CB C 13 28.354 0.3 . 1 . . . . . 101 GLN CB . 50774 1 592 . 1 . 1 101 101 GLN CG C 13 33.551 0.3 . 1 . . . . . 101 GLN CG . 50774 1 593 . 1 . 1 101 101 GLN N N 15 119.362 0.3 . 1 . . . . . 101 GLN N . 50774 1 594 . 1 . 1 102 102 ILE H H 1 7.781 0.020 . 1 . . . . . 102 ILE H . 50774 1 595 . 1 . 1 102 102 ILE C C 13 177.125 0.3 . 1 . . . . . 102 ILE C . 50774 1 596 . 1 . 1 102 102 ILE CA C 13 65.343 0.3 . 1 . . . . . 102 ILE CA . 50774 1 597 . 1 . 1 102 102 ILE CB C 13 37.811 0.3 . 1 . . . . . 102 ILE CB . 50774 1 598 . 1 . 1 102 102 ILE CG1 C 13 29.600 0.3 . 1 . . . . . 102 ILE CG1 . 50774 1 599 . 1 . 1 102 102 ILE CG2 C 13 17.797 0.3 . 1 . . . . . 102 ILE CG2 . 50774 1 600 . 1 . 1 102 102 ILE N N 15 119.959 0.3 . 1 . . . . . 102 ILE N . 50774 1 601 . 1 . 1 103 103 LYS H H 1 7.866 0.020 . 1 . . . . . 103 LYS H . 50774 1 602 . 1 . 1 103 103 LYS C C 13 179.428 0.3 . 1 . . . . . 103 LYS C . 50774 1 603 . 1 . 1 103 103 LYS CA C 13 59.640 0.3 . 1 . . . . . 103 LYS CA . 50774 1 604 . 1 . 1 103 103 LYS CB C 13 32.169 0.3 . 1 . . . . . 103 LYS CB . 50774 1 605 . 1 . 1 103 103 LYS CG C 13 24.745 0.3 . 1 . . . . . 103 LYS CG . 50774 1 606 . 1 . 1 103 103 LYS CD C 13 29.851 0.3 . 1 . . . . . 103 LYS CD . 50774 1 607 . 1 . 1 103 103 LYS N N 15 117.492 0.3 . 1 . . . . . 103 LYS N . 50774 1 608 . 1 . 1 104 104 ARG H H 1 7.766 0.020 . 1 . . . . . 104 ARG H . 50774 1 609 . 1 . 1 104 104 ARG C C 13 179.419 0.3 . 1 . . . . . 104 ARG C . 50774 1 610 . 1 . 1 104 104 ARG CA C 13 58.945 0.3 . 1 . . . . . 104 ARG CA . 50774 1 611 . 1 . 1 104 104 ARG CB C 13 29.920 0.3 . 1 . . . . . 104 ARG CB . 50774 1 612 . 1 . 1 104 104 ARG CG C 13 27.256 0.3 . 1 . . . . . 104 ARG CG . 50774 1 613 . 1 . 1 104 104 ARG CD C 13 43.412 0.3 . 1 . . . . . 104 ARG CD . 50774 1 614 . 1 . 1 104 104 ARG N N 15 117.597 0.3 . 1 . . . . . 104 ARG N . 50774 1 615 . 1 . 1 105 105 VAL H H 1 8.021 0.020 . 1 . . . . . 105 VAL H . 50774 1 616 . 1 . 1 105 105 VAL C C 13 177.728 0.3 . 1 . . . . . 105 VAL C . 50774 1 617 . 1 . 1 105 105 VAL CA C 13 65.167 0.3 . 1 . . . . . 105 VAL CA . 50774 1 618 . 1 . 1 105 105 VAL CB C 13 31.648 0.3 . 1 . . . . . 105 VAL CB . 50774 1 619 . 1 . 1 105 105 VAL CG1 C 13 21.945 0.3 . 1 . . . . . 105 VAL CG1 . 50774 1 620 . 1 . 1 105 105 VAL CG2 C 13 21.945 0.3 . 1 . . . . . 105 VAL CG2 . 50774 1 621 . 1 . 1 105 105 VAL N N 15 118.189 0.3 . 1 . . . . . 105 VAL N . 50774 1 622 . 1 . 1 106 106 LYS H H 1 8.014 0.020 . 1 . . . . . 106 LYS H . 50774 1 623 . 1 . 1 106 106 LYS C C 13 176.063 0.3 . 1 . . . . . 106 LYS C . 50774 1 624 . 1 . 1 106 106 LYS CA C 13 54.957 0.3 . 1 . . . . . 106 LYS CA . 50774 1 625 . 1 . 1 106 106 LYS CB C 13 30.996 0.3 . 1 . . . . . 106 LYS CB . 50774 1 626 . 1 . 1 106 106 LYS CG C 13 24.243 0.3 . 1 . . . . . 106 LYS CG . 50774 1 627 . 1 . 1 106 106 LYS CD C 13 27.926 0.3 . 1 . . . . . 106 LYS CD . 50774 1 628 . 1 . 1 106 106 LYS N N 15 116.684 0.3 . 1 . . . . . 106 LYS N . 50774 1 629 . 1 . 1 107 107 ASP H H 1 8.004 0.020 . 1 . . . . . 107 ASP H . 50774 1 630 . 1 . 1 107 107 ASP C C 13 174.692 0.3 . 1 . . . . . 107 ASP C . 50774 1 631 . 1 . 1 107 107 ASP CA C 13 54.577 0.3 . 1 . . . . . 107 ASP CA . 50774 1 632 . 1 . 1 107 107 ASP CB C 13 39.779 0.3 . 1 . . . . . 107 ASP CB . 50774 1 633 . 1 . 1 107 107 ASP N N 15 120.772 0.3 . 1 . . . . . 107 ASP N . 50774 1 634 . 1 . 1 108 108 SER H H 1 7.571 0.020 . 1 . . . . . 108 SER H . 50774 1 635 . 1 . 1 108 108 SER C C 13 173.303 0.3 . 1 . . . . . 108 SER C . 50774 1 636 . 1 . 1 108 108 SER CA C 13 57.104 0.3 . 1 . . . . . 108 SER CA . 50774 1 637 . 1 . 1 108 108 SER CB C 13 64.975 0.3 . 1 . . . . . 108 SER CB . 50774 1 638 . 1 . 1 108 108 SER N N 15 109.200 0.3 . 1 . . . . . 108 SER N . 50774 1 639 . 1 . 1 109 109 GLU H H 1 8.416 0.020 . 1 . . . . . 109 GLU H . 50774 1 640 . 1 . 1 109 109 GLU C C 13 176.153 0.3 . 1 . . . . . 109 GLU C . 50774 1 641 . 1 . 1 109 109 GLU CA C 13 56.331 0.3 . 1 . . . . . 109 GLU CA . 50774 1 642 . 1 . 1 109 109 GLU CB C 13 30.383 0.3 . 1 . . . . . 109 GLU CB . 50774 1 643 . 1 . 1 109 109 GLU CG C 13 36.331 0.3 . 1 . . . . . 109 GLU CG . 50774 1 644 . 1 . 1 109 109 GLU N N 15 121.089 0.3 . 1 . . . . . 109 GLU N . 50774 1 645 . 1 . 1 110 110 ASP H H 1 8.425 0.020 . 1 . . . . . 110 ASP H . 50774 1 646 . 1 . 1 110 110 ASP C C 13 174.294 0.3 . 1 . . . . . 110 ASP C . 50774 1 647 . 1 . 1 110 110 ASP CA C 13 53.079 0.3 . 1 . . . . . 110 ASP CA . 50774 1 648 . 1 . 1 110 110 ASP CB C 13 40.863 0.3 . 1 . . . . . 110 ASP CB . 50774 1 649 . 1 . 1 110 110 ASP N N 15 121.096 0.3 . 1 . . . . . 110 ASP N . 50774 1 650 . 1 . 1 111 111 VAL H H 1 7.590 0.020 . 1 . . . . . 111 VAL H . 50774 1 651 . 1 . 1 111 111 VAL C C 13 173.829 0.3 . 1 . . . . . 111 VAL C . 50774 1 652 . 1 . 1 111 111 VAL CA C 13 58.837 0.3 . 1 . . . . . 111 VAL CA . 50774 1 653 . 1 . 1 111 111 VAL CB C 13 34.885 0.3 . 1 . . . . . 111 VAL CB . 50774 1 654 . 1 . 1 111 111 VAL N N 15 121.842 0.3 . 1 . . . . . 111 VAL N . 50774 1 655 . 1 . 1 113 113 MET H H 1 8.203 0.020 . 1 . . . . . 113 MET H . 50774 1 656 . 1 . 1 113 113 MET C C 13 173.834 0.3 . 1 . . . . . 113 MET C . 50774 1 657 . 1 . 1 113 113 MET CA C 13 54.973 0.3 . 1 . . . . . 113 MET CA . 50774 1 658 . 1 . 1 113 113 MET CB C 13 37.838 0.3 . 1 . . . . . 113 MET CB . 50774 1 659 . 1 . 1 113 113 MET CG C 13 32.860 0.3 . 1 . . . . . 113 MET CG . 50774 1 660 . 1 . 1 113 113 MET N N 15 122.890 0.3 . 1 . . . . . 113 MET N . 50774 1 661 . 1 . 1 114 114 VAL H H 1 8.031 0.020 . 1 . . . . . 114 VAL H . 50774 1 662 . 1 . 1 114 114 VAL C C 13 173.270 0.3 . 1 . . . . . 114 VAL C . 50774 1 663 . 1 . 1 114 114 VAL CA C 13 61.039 0.3 . 1 . . . . . 114 VAL CA . 50774 1 664 . 1 . 1 114 114 VAL CB C 13 37.146 0.3 . 1 . . . . . 114 VAL CB . 50774 1 665 . 1 . 1 114 114 VAL CG1 C 13 22.530 0.3 . 1 . . . . . 114 VAL CG1 . 50774 1 666 . 1 . 1 114 114 VAL CG2 C 13 21.026 0.3 . 1 . . . . . 114 VAL CG2 . 50774 1 667 . 1 . 1 114 114 VAL N N 15 117.987 0.3 . 1 . . . . . 114 VAL N . 50774 1 668 . 1 . 1 115 115 LEU H H 1 8.966 0.020 . 1 . . . . . 115 LEU H . 50774 1 669 . 1 . 1 115 115 LEU C C 13 173.629 0.3 . 1 . . . . . 115 LEU C . 50774 1 670 . 1 . 1 115 115 LEU CA C 13 53.815 0.3 . 1 . . . . . 115 LEU CA . 50774 1 671 . 1 . 1 115 115 LEU CB C 13 43.981 0.3 . 1 . . . . . 115 LEU CB . 50774 1 672 . 1 . 1 115 115 LEU CG C 13 27.675 0.3 . 1 . . . . . 115 LEU CG . 50774 1 673 . 1 . 1 115 115 LEU CD1 C 13 25.414 0.3 . 1 . . . . . 115 LEU CD1 . 50774 1 674 . 1 . 1 115 115 LEU CD2 C 13 25.414 0.3 . 1 . . . . . 115 LEU CD2 . 50774 1 675 . 1 . 1 115 115 LEU N N 15 128.839 0.3 . 1 . . . . . 115 LEU N . 50774 1 676 . 1 . 1 116 116 VAL H H 1 9.237 0.020 . 1 . . . . . 116 VAL H . 50774 1 677 . 1 . 1 116 116 VAL C C 13 173.876 0.3 . 1 . . . . . 116 VAL C . 50774 1 678 . 1 . 1 116 116 VAL CA C 13 60.117 0.3 . 1 . . . . . 116 VAL CA . 50774 1 679 . 1 . 1 116 116 VAL CB C 13 34.985 0.3 . 1 . . . . . 116 VAL CB . 50774 1 680 . 1 . 1 116 116 VAL CG1 C 13 23.254 0.3 . 1 . . . . . 116 VAL CG1 . 50774 1 681 . 1 . 1 116 116 VAL CG2 C 13 23.102 0.3 . 1 . . . . . 116 VAL CG2 . 50774 1 682 . 1 . 1 116 116 VAL N N 15 128.167 0.3 . 1 . . . . . 116 VAL N . 50774 1 683 . 1 . 1 117 117 GLY H H 1 8.236 0.020 . 1 . . . . . 117 GLY H . 50774 1 684 . 1 . 1 117 117 GLY C C 13 171.101 0.3 . 1 . . . . . 117 GLY C . 50774 1 685 . 1 . 1 117 117 GLY CA C 13 45.589 0.3 . 1 . . . . . 117 GLY CA . 50774 1 686 . 1 . 1 117 117 GLY N N 15 113.446 0.3 . 1 . . . . . 117 GLY N . 50774 1 687 . 1 . 1 118 118 ASN H H 1 8.831 0.020 . 1 . . . . . 118 ASN H . 50774 1 688 . 1 . 1 118 118 ASN C C 13 174.643 0.3 . 1 . . . . . 118 ASN C . 50774 1 689 . 1 . 1 118 118 ASN CA C 13 51.631 0.3 . 1 . . . . . 118 ASN CA . 50774 1 690 . 1 . 1 118 118 ASN CB C 13 41.152 0.3 . 1 . . . . . 118 ASN CB . 50774 1 691 . 1 . 1 118 118 ASN N N 15 121.463 0.3 . 1 . . . . . 118 ASN N . 50774 1 692 . 1 . 1 119 119 LYS H H 1 7.336 0.020 . 1 . . . . . 119 LYS H . 50774 1 693 . 1 . 1 119 119 LYS C C 13 177.337 0.3 . 1 . . . . . 119 LYS C . 50774 1 694 . 1 . 1 119 119 LYS CA C 13 57.355 0.3 . 1 . . . . . 119 LYS CA . 50774 1 695 . 1 . 1 119 119 LYS CB C 13 29.664 0.3 . 1 . . . . . 119 LYS CB . 50774 1 696 . 1 . 1 119 119 LYS CG C 13 25.833 0.3 . 1 . . . . . 119 LYS CG . 50774 1 697 . 1 . 1 119 119 LYS N N 15 112.072 0.3 . 1 . . . . . 119 LYS N . 50774 1 698 . 1 . 1 120 120 CYS H H 1 8.708 0.020 . 1 . . . . . 120 CYS H . 50774 1 699 . 1 . 1 120 120 CYS C C 13 173.294 0.3 . 1 . . . . . 120 CYS C . 50774 1 700 . 1 . 1 120 120 CYS CA C 13 61.068 0.3 . 1 . . . . . 120 CYS CA . 50774 1 701 . 1 . 1 120 120 CYS CB C 13 26.457 0.3 . 1 . . . . . 120 CYS CB . 50774 1 702 . 1 . 1 120 120 CYS N N 15 114.116 0.3 . 1 . . . . . 120 CYS N . 50774 1 703 . 1 . 1 121 121 ASP H H 1 8.623 0.020 . 1 . . . . . 121 ASP H . 50774 1 704 . 1 . 1 121 121 ASP C C 13 175.678 0.3 . 1 . . . . . 121 ASP C . 50774 1 705 . 1 . 1 121 121 ASP CA C 13 53.984 0.3 . 1 . . . . . 121 ASP CA . 50774 1 706 . 1 . 1 121 121 ASP CB C 13 41.346 0.3 . 1 . . . . . 121 ASP CB . 50774 1 707 . 1 . 1 121 121 ASP N N 15 116.956 0.3 . 1 . . . . . 121 ASP N . 50774 1 708 . 1 . 1 122 122 LEU H H 1 7.823 0.020 . 1 . . . . . 122 LEU H . 50774 1 709 . 1 . 1 122 122 LEU C C 13 176.274 0.3 . 1 . . . . . 122 LEU C . 50774 1 710 . 1 . 1 122 122 LEU CA C 13 53.071 0.3 . 1 . . . . . 122 LEU CA . 50774 1 711 . 1 . 1 122 122 LEU CB C 13 41.651 0.3 . 1 . . . . . 122 LEU CB . 50774 1 712 . 1 . 1 122 122 LEU N N 15 121.577 0.3 . 1 . . . . . 122 LEU N . 50774 1 713 . 1 . 1 124 124 SER H H 1 7.283 0.020 . 1 . . . . . 124 SER H . 50774 1 714 . 1 . 1 124 124 SER C C 13 172.670 0.3 . 1 . . . . . 124 SER C . 50774 1 715 . 1 . 1 124 124 SER CA C 13 56.425 0.3 . 1 . . . . . 124 SER CA . 50774 1 716 . 1 . 1 124 124 SER CB C 13 62.501 0.3 . 1 . . . . . 124 SER CB . 50774 1 717 . 1 . 1 124 124 SER N N 15 113.203 0.3 . 1 . . . . . 124 SER N . 50774 1 718 . 1 . 1 125 125 ARG H H 1 7.887 0.020 . 1 . . . . . 125 ARG H . 50774 1 719 . 1 . 1 125 125 ARG C C 13 175.979 0.3 . 1 . . . . . 125 ARG C . 50774 1 720 . 1 . 1 125 125 ARG CA C 13 55.869 0.3 . 1 . . . . . 125 ARG CA . 50774 1 721 . 1 . 1 125 125 ARG CB C 13 32.497 0.3 . 1 . . . . . 125 ARG CB . 50774 1 722 . 1 . 1 125 125 ARG CG C 13 26.419 0.3 . 1 . . . . . 125 ARG CG . 50774 1 723 . 1 . 1 125 125 ARG CD C 13 44.081 0.3 . 1 . . . . . 125 ARG CD . 50774 1 724 . 1 . 1 125 125 ARG N N 15 120.123 0.3 . 1 . . . . . 125 ARG N . 50774 1 725 . 1 . 1 126 126 THR H H 1 9.054 0.020 . 1 . . . . . 126 THR H . 50774 1 726 . 1 . 1 126 126 THR C C 13 174.410 0.3 . 1 . . . . . 126 THR C . 50774 1 727 . 1 . 1 126 126 THR CA C 13 61.718 0.3 . 1 . . . . . 126 THR CA . 50774 1 728 . 1 . 1 126 126 THR CB C 13 69.062 0.3 . 1 . . . . . 126 THR CB . 50774 1 729 . 1 . 1 126 126 THR CG2 C 13 22.363 0.3 . 1 . . . . . 126 THR CG2 . 50774 1 730 . 1 . 1 126 126 THR N N 15 114.179 0.3 . 1 . . . . . 126 THR N . 50774 1 731 . 1 . 1 127 127 VAL H H 1 7.583 0.020 . 1 . . . . . 127 VAL H . 50774 1 732 . 1 . 1 127 127 VAL C C 13 175.202 0.3 . 1 . . . . . 127 VAL C . 50774 1 733 . 1 . 1 127 127 VAL CA C 13 61.403 0.3 . 1 . . . . . 127 VAL CA . 50774 1 734 . 1 . 1 127 127 VAL CB C 13 32.922 0.3 . 1 . . . . . 127 VAL CB . 50774 1 735 . 1 . 1 127 127 VAL CG1 C 13 19.722 0.3 . 1 . . . . . 127 VAL CG1 . 50774 1 736 . 1 . 1 127 127 VAL CG2 C 13 19.722 0.3 . 1 . . . . . 127 VAL CG2 . 50774 1 737 . 1 . 1 127 127 VAL N N 15 124.247 0.3 . 1 . . . . . 127 VAL N . 50774 1 738 . 1 . 1 128 128 ASP H H 1 8.611 0.020 . 1 . . . . . 128 ASP H . 50774 1 739 . 1 . 1 128 128 ASP HA H 1 4.503 0.020 . 1 . . . . . 128 ASP HA . 50774 1 740 . 1 . 1 128 128 ASP C C 13 176.607 0.3 . 1 . . . . . 128 ASP C . 50774 1 741 . 1 . 1 128 128 ASP CA C 13 54.250 0.3 . 1 . . . . . 128 ASP CA . 50774 1 742 . 1 . 1 128 128 ASP CB C 13 42.013 0.3 . 1 . . . . . 128 ASP CB . 50774 1 743 . 1 . 1 128 128 ASP N N 15 128.390 0.3 . 1 . . . . . 128 ASP N . 50774 1 744 . 1 . 1 129 129 THR H H 1 8.748 0.020 . 1 . . . . . 129 THR H . 50774 1 745 . 1 . 1 129 129 THR C C 13 175.714 0.3 . 1 . . . . . 129 THR C . 50774 1 746 . 1 . 1 129 129 THR CA C 13 67.324 0.3 . 1 . . . . . 129 THR CA . 50774 1 747 . 1 . 1 129 129 THR CB C 13 69.018 0.3 . 1 . . . . . 129 THR CB . 50774 1 748 . 1 . 1 129 129 THR CG2 C 13 22.113 0.3 . 1 . . . . . 129 THR CG2 . 50774 1 749 . 1 . 1 129 129 THR N N 15 121.349 0.3 . 1 . . . . . 129 THR N . 50774 1 750 . 1 . 1 130 130 LYS H H 1 8.404 0.020 . 1 . . . . . 130 LYS H . 50774 1 751 . 1 . 1 130 130 LYS C C 13 178.292 0.3 . 1 . . . . . 130 LYS C . 50774 1 752 . 1 . 1 130 130 LYS CA C 13 59.463 0.3 . 1 . . . . . 130 LYS CA . 50774 1 753 . 1 . 1 130 130 LYS CB C 13 31.964 0.3 . 1 . . . . . 130 LYS CB . 50774 1 754 . 1 . 1 130 130 LYS CG C 13 24.996 0.3 . 1 . . . . . 130 LYS CG . 50774 1 755 . 1 . 1 130 130 LYS CD C 13 28.512 0.3 . 1 . . . . . 130 LYS CD . 50774 1 756 . 1 . 1 130 130 LYS CE C 13 42.323 0.3 . 1 . . . . . 130 LYS CE . 50774 1 757 . 1 . 1 130 130 LYS N N 15 120.344 0.3 . 1 . . . . . 130 LYS N . 50774 1 758 . 1 . 1 131 131 GLN H H 1 7.359 0.020 . 1 . . . . . 131 GLN H . 50774 1 759 . 1 . 1 131 131 GLN C C 13 179.358 0.3 . 1 . . . . . 131 GLN C . 50774 1 760 . 1 . 1 131 131 GLN CA C 13 58.586 0.3 . 1 . . . . . 131 GLN CA . 50774 1 761 . 1 . 1 131 131 GLN CB C 13 28.699 0.3 . 1 . . . . . 131 GLN CB . 50774 1 762 . 1 . 1 131 131 GLN CG C 13 34.561 0.3 . 1 . . . . . 131 GLN CG . 50774 1 763 . 1 . 1 131 131 GLN N N 15 117.531 0.3 . 1 . . . . . 131 GLN N . 50774 1 764 . 1 . 1 132 132 ALA H H 1 7.125 0.020 . 1 . . . . . 132 ALA H . 50774 1 765 . 1 . 1 132 132 ALA C C 13 178.049 0.3 . 1 . . . . . 132 ALA C . 50774 1 766 . 1 . 1 132 132 ALA CA C 13 54.875 0.3 . 1 . . . . . 132 ALA CA . 50774 1 767 . 1 . 1 132 132 ALA CB C 13 18.592 0.3 . 1 . . . . . 132 ALA CB . 50774 1 768 . 1 . 1 132 132 ALA N N 15 122.434 0.3 . 1 . . . . . 132 ALA N . 50774 1 769 . 1 . 1 133 133 GLN H H 1 8.456 0.020 . 1 . . . . . 133 GLN H . 50774 1 770 . 1 . 1 133 133 GLN C C 13 179.499 0.3 . 1 . . . . . 133 GLN C . 50774 1 771 . 1 . 1 133 133 GLN CA C 13 58.960 0.3 . 1 . . . . . 133 GLN CA . 50774 1 772 . 1 . 1 133 133 GLN CB C 13 28.449 0.3 . 1 . . . . . 133 GLN CB . 50774 1 773 . 1 . 1 133 133 GLN CG C 13 34.644 0.3 . 1 . . . . . 133 GLN CG . 50774 1 774 . 1 . 1 133 133 GLN N N 15 117.806 0.3 . 1 . . . . . 133 GLN N . 50774 1 775 . 1 . 1 134 134 ASP H H 1 8.545 0.020 . 1 . . . . . 134 ASP H . 50774 1 776 . 1 . 1 134 134 ASP C C 13 178.957 0.3 . 1 . . . . . 134 ASP C . 50774 1 777 . 1 . 1 134 134 ASP CA C 13 57.239 0.3 . 1 . . . . . 134 ASP CA . 50774 1 778 . 1 . 1 134 134 ASP CB C 13 39.625 0.3 . 1 . . . . . 134 ASP CB . 50774 1 779 . 1 . 1 134 134 ASP N N 15 120.392 0.3 . 1 . . . . . 134 ASP N . 50774 1 780 . 1 . 1 135 135 LEU H H 1 7.541 0.020 . 1 . . . . . 135 LEU H . 50774 1 781 . 1 . 1 135 135 LEU C C 13 179.006 0.3 . 1 . . . . . 135 LEU C . 50774 1 782 . 1 . 1 135 135 LEU CA C 13 57.776 0.3 . 1 . . . . . 135 LEU CA . 50774 1 783 . 1 . 1 135 135 LEU CB C 13 41.598 0.3 . 1 . . . . . 135 LEU CB . 50774 1 784 . 1 . 1 135 135 LEU CG C 13 26.139 0.3 . 1 . . . . . 135 LEU CG . 50774 1 785 . 1 . 1 135 135 LEU CD1 C 13 22.652 0.3 . 1 . . . . . 135 LEU CD1 . 50774 1 786 . 1 . 1 135 135 LEU CD2 C 13 22.652 0.3 . 1 . . . . . 135 LEU CD2 . 50774 1 787 . 1 . 1 135 135 LEU N N 15 123.556 0.3 . 1 . . . . . 135 LEU N . 50774 1 788 . 1 . 1 136 136 ALA H H 1 8.272 0.020 . 1 . . . . . 136 ALA H . 50774 1 789 . 1 . 1 136 136 ALA C C 13 179.881 0.3 . 1 . . . . . 136 ALA C . 50774 1 790 . 1 . 1 136 136 ALA CA C 13 55.844 0.3 . 1 . . . . . 136 ALA CA . 50774 1 791 . 1 . 1 136 136 ALA CB C 13 18.186 0.3 . 1 . . . . . 136 ALA CB . 50774 1 792 . 1 . 1 136 136 ALA N N 15 121.600 0.3 . 1 . . . . . 136 ALA N . 50774 1 793 . 1 . 1 137 137 ARG H H 1 8.501 0.020 . 1 . . . . . 137 ARG H . 50774 1 794 . 1 . 1 137 137 ARG C C 13 180.005 0.3 . 1 . . . . . 137 ARG C . 50774 1 795 . 1 . 1 137 137 ARG CA C 13 59.409 0.3 . 1 . . . . . 137 ARG CA . 50774 1 796 . 1 . 1 137 137 ARG CB C 13 29.678 0.3 . 1 . . . . . 137 ARG CB . 50774 1 797 . 1 . 1 137 137 ARG N N 15 118.238 0.3 . 1 . . . . . 137 ARG N . 50774 1 798 . 1 . 1 138 138 SER H H 1 7.960 0.020 . 1 . . . . . 138 SER H . 50774 1 799 . 1 . 1 138 138 SER C C 13 176.162 0.3 . 1 . . . . . 138 SER C . 50774 1 800 . 1 . 1 138 138 SER CA C 13 61.522 0.3 . 1 . . . . . 138 SER CA . 50774 1 801 . 1 . 1 138 138 SER CB C 13 62.366 0.3 . 1 . . . . . 138 SER CB . 50774 1 802 . 1 . 1 138 138 SER N N 15 117.652 0.3 . 1 . . . . . 138 SER N . 50774 1 803 . 1 . 1 139 139 TYR H H 1 7.608 0.020 . 1 . . . . . 139 TYR H . 50774 1 804 . 1 . 1 139 139 TYR C C 13 176.300 0.3 . 1 . . . . . 139 TYR C . 50774 1 805 . 1 . 1 139 139 TYR CA C 13 54.715 0.3 . 1 . . . . . 139 TYR CA . 50774 1 806 . 1 . 1 139 139 TYR CB C 13 38.820 0.3 . 1 . . . . . 139 TYR CB . 50774 1 807 . 1 . 1 139 139 TYR N N 15 119.806 0.3 . 1 . . . . . 139 TYR N . 50774 1 808 . 1 . 1 140 140 GLY H H 1 8.308 0.020 . 1 . . . . . 140 GLY H . 50774 1 809 . 1 . 1 140 140 GLY C C 13 175.201 0.3 . 1 . . . . . 140 GLY C . 50774 1 810 . 1 . 1 140 140 GLY CA C 13 46.435 0.3 . 1 . . . . . 140 GLY CA . 50774 1 811 . 1 . 1 140 140 GLY N N 15 110.939 0.3 . 1 . . . . . 140 GLY N . 50774 1 812 . 1 . 1 141 141 ILE H H 1 8.055 0.020 . 1 . . . . . 141 ILE H . 50774 1 813 . 1 . 1 141 141 ILE C C 13 172.952 0.3 . 1 . . . . . 141 ILE C . 50774 1 814 . 1 . 1 141 141 ILE CA C 13 58.430 0.3 . 1 . . . . . 141 ILE CA . 50774 1 815 . 1 . 1 141 141 ILE CB C 13 38.320 0.3 . 1 . . . . . 141 ILE CB . 50774 1 816 . 1 . 1 141 141 ILE N N 15 112.942 0.3 . 1 . . . . . 141 ILE N . 50774 1 817 . 1 . 1 143 143 PHE H H 1 8.324 0.020 . 1 . . . . . 143 PHE H . 50774 1 818 . 1 . 1 143 143 PHE C C 13 173.815 0.3 . 1 . . . . . 143 PHE C . 50774 1 819 . 1 . 1 143 143 PHE CA C 13 54.671 0.3 . 1 . . . . . 143 PHE CA . 50774 1 820 . 1 . 1 143 143 PHE CB C 13 42.044 0.3 . 1 . . . . . 143 PHE CB . 50774 1 821 . 1 . 1 143 143 PHE N N 15 120.191 0.3 . 1 . . . . . 143 PHE N . 50774 1 822 . 1 . 1 144 144 ILE H H 1 8.417 0.020 . 1 . . . . . 144 ILE H . 50774 1 823 . 1 . 1 144 144 ILE C C 13 172.858 0.3 . 1 . . . . . 144 ILE C . 50774 1 824 . 1 . 1 144 144 ILE CA C 13 59.279 0.3 . 1 . . . . . 144 ILE CA . 50774 1 825 . 1 . 1 144 144 ILE CB C 13 42.181 0.3 . 1 . . . . . 144 ILE CB . 50774 1 826 . 1 . 1 144 144 ILE CG1 C 13 28.365 0.3 . 1 . . . . . 144 ILE CG1 . 50774 1 827 . 1 . 1 144 144 ILE CG2 C 13 17.044 0.3 . 1 . . . . . 144 ILE CG2 . 50774 1 828 . 1 . 1 144 144 ILE CD1 C 13 14.198 0.3 . 1 . . . . . 144 ILE CD1 . 50774 1 829 . 1 . 1 144 144 ILE N N 15 129.919 0.3 . 1 . . . . . 144 ILE N . 50774 1 830 . 1 . 1 145 145 GLU H H 1 7.805 0.020 . 1 . . . . . 145 GLU H . 50774 1 831 . 1 . 1 145 145 GLU C C 13 176.183 0.3 . 1 . . . . . 145 GLU C . 50774 1 832 . 1 . 1 145 145 GLU CA C 13 55.428 0.3 . 1 . . . . . 145 GLU CA . 50774 1 833 . 1 . 1 145 145 GLU CB C 13 30.631 0.3 . 1 . . . . . 145 GLU CB . 50774 1 834 . 1 . 1 145 145 GLU CG C 13 39.226 0.3 . 1 . . . . . 145 GLU CG . 50774 1 835 . 1 . 1 145 145 GLU N N 15 125.115 0.3 . 1 . . . . . 145 GLU N . 50774 1 836 . 1 . 1 146 146 THR H H 1 8.788 0.020 . 1 . . . . . 146 THR H . 50774 1 837 . 1 . 1 146 146 THR C C 13 176.197 0.3 . 1 . . . . . 146 THR C . 50774 1 838 . 1 . 1 146 146 THR CA C 13 59.682 0.3 . 1 . . . . . 146 THR CA . 50774 1 839 . 1 . 1 146 146 THR CB C 13 73.743 0.3 . 1 . . . . . 146 THR CB . 50774 1 840 . 1 . 1 146 146 THR CG2 C 13 22.150 0.3 . 1 . . . . . 146 THR CG2 . 50774 1 841 . 1 . 1 146 146 THR N N 15 112.031 0.3 . 1 . . . . . 146 THR N . 50774 1 842 . 1 . 1 147 147 SER H H 1 8.809 0.020 . 1 . . . . . 147 SER H . 50774 1 843 . 1 . 1 147 147 SER C C 13 175.700 0.3 . 1 . . . . . 147 SER C . 50774 1 844 . 1 . 1 147 147 SER CA C 13 57.365 0.3 . 1 . . . . . 147 SER CA . 50774 1 845 . 1 . 1 147 147 SER CB C 13 64.349 0.3 . 1 . . . . . 147 SER CB . 50774 1 846 . 1 . 1 147 147 SER N N 15 112.519 0.3 . 1 . . . . . 147 SER N . 50774 1 847 . 1 . 1 148 148 ALA H H 1 9.167 0.020 . 1 . . . . . 148 ALA H . 50774 1 848 . 1 . 1 148 148 ALA C C 13 175.794 0.3 . 1 . . . . . 148 ALA C . 50774 1 849 . 1 . 1 148 148 ALA CA C 13 54.624 0.3 . 1 . . . . . 148 ALA CA . 50774 1 850 . 1 . 1 148 148 ALA CB C 13 18.439 0.3 . 1 . . . . . 148 ALA CB . 50774 1 851 . 1 . 1 148 148 ALA N N 15 132.437 0.3 . 1 . . . . . 148 ALA N . 50774 1 852 . 1 . 1 149 149 LYS H H 1 7.016 0.020 . 1 . . . . . 149 LYS H . 50774 1 853 . 1 . 1 149 149 LYS C C 13 177.009 0.3 . 1 . . . . . 149 LYS C . 50774 1 854 . 1 . 1 149 149 LYS CA C 13 58.245 0.3 . 1 . . . . . 149 LYS CA . 50774 1 855 . 1 . 1 149 149 LYS CB C 13 33.809 0.3 . 1 . . . . . 149 LYS CB . 50774 1 856 . 1 . 1 149 149 LYS N N 15 116.180 0.3 . 1 . . . . . 149 LYS N . 50774 1 857 . 1 . 1 150 150 THR H H 1 7.743 0.020 . 1 . . . . . 150 THR H . 50774 1 858 . 1 . 1 150 150 THR C C 13 175.821 0.3 . 1 . . . . . 150 THR C . 50774 1 859 . 1 . 1 150 150 THR CA C 13 61.311 0.3 . 1 . . . . . 150 THR CA . 50774 1 860 . 1 . 1 150 150 THR CB C 13 69.565 0.3 . 1 . . . . . 150 THR CB . 50774 1 861 . 1 . 1 150 150 THR CG2 C 13 21.145 0.3 . 1 . . . . . 150 THR CG2 . 50774 1 862 . 1 . 1 150 150 THR N N 15 106.303 0.3 . 1 . . . . . 150 THR N . 50774 1 863 . 1 . 1 151 151 ARG H H 1 7.818 0.020 . 1 . . . . . 151 ARG H . 50774 1 864 . 1 . 1 151 151 ARG C C 13 175.739 0.3 . 1 . . . . . 151 ARG C . 50774 1 865 . 1 . 1 151 151 ARG CA C 13 58.947 0.3 . 1 . . . . . 151 ARG CA . 50774 1 866 . 1 . 1 151 151 ARG CB C 13 30.291 0.3 . 1 . . . . . 151 ARG CB . 50774 1 867 . 1 . 1 151 151 ARG CG C 13 32.868 0.3 . 1 . . . . . 151 ARG CG . 50774 1 868 . 1 . 1 151 151 ARG CD C 13 43.197 0.3 . 1 . . . . . 151 ARG CD . 50774 1 869 . 1 . 1 151 151 ARG N N 15 119.624 0.3 . 1 . . . . . 151 ARG N . 50774 1 870 . 1 . 1 152 152 GLN H H 1 7.819 0.020 . 1 . . . . . 152 GLN H . 50774 1 871 . 1 . 1 152 152 GLN C C 13 177.061 0.3 . 1 . . . . . 152 GLN C . 50774 1 872 . 1 . 1 152 152 GLN CA C 13 57.308 0.3 . 1 . . . . . 152 GLN CA . 50774 1 873 . 1 . 1 152 152 GLN CB C 13 28.406 0.3 . 1 . . . . . 152 GLN CB . 50774 1 874 . 1 . 1 152 152 GLN N N 15 124.249 0.3 . 1 . . . . . 152 GLN N . 50774 1 875 . 1 . 1 153 153 GLY H H 1 8.932 0.020 . 1 . . . . . 153 GLY H . 50774 1 876 . 1 . 1 153 153 GLY C C 13 173.488 0.3 . 1 . . . . . 153 GLY C . 50774 1 877 . 1 . 1 153 153 GLY CA C 13 46.873 0.3 . 1 . . . . . 153 GLY CA . 50774 1 878 . 1 . 1 153 153 GLY N N 15 115.319 0.3 . 1 . . . . . 153 GLY N . 50774 1 879 . 1 . 1 154 154 VAL H H 1 7.039 0.020 . 1 . . . . . 154 VAL H . 50774 1 880 . 1 . 1 154 154 VAL C C 13 176.637 0.3 . 1 . . . . . 154 VAL C . 50774 1 881 . 1 . 1 154 154 VAL CA C 13 68.263 0.3 . 1 . . . . . 154 VAL CA . 50774 1 882 . 1 . 1 154 154 VAL CB C 13 31.553 0.3 . 1 . . . . . 154 VAL CB . 50774 1 883 . 1 . 1 154 154 VAL CG1 C 13 24.201 0.3 . 1 . . . . . 154 VAL CG1 . 50774 1 884 . 1 . 1 154 154 VAL CG2 C 13 20.609 0.3 . 1 . . . . . 154 VAL CG2 . 50774 1 885 . 1 . 1 154 154 VAL N N 15 120.574 0.3 . 1 . . . . . 154 VAL N . 50774 1 886 . 1 . 1 155 155 ASP H H 1 7.949 0.020 . 1 . . . . . 155 ASP H . 50774 1 887 . 1 . 1 155 155 ASP C C 13 177.213 0.3 . 1 . . . . . 155 ASP C . 50774 1 888 . 1 . 1 155 155 ASP CA C 13 57.424 0.3 . 1 . . . . . 155 ASP CA . 50774 1 889 . 1 . 1 155 155 ASP CB C 13 39.183 0.3 . 1 . . . . . 155 ASP CB . 50774 1 890 . 1 . 1 155 155 ASP N N 15 117.092 0.3 . 1 . . . . . 155 ASP N . 50774 1 891 . 1 . 1 156 156 ASP H H 1 8.051 0.020 . 1 . . . . . 156 ASP H . 50774 1 892 . 1 . 1 156 156 ASP C C 13 179.400 0.3 . 1 . . . . . 156 ASP C . 50774 1 893 . 1 . 1 156 156 ASP CA C 13 57.246 0.3 . 1 . . . . . 156 ASP CA . 50774 1 894 . 1 . 1 156 156 ASP CB C 13 39.993 0.3 . 1 . . . . . 156 ASP CB . 50774 1 895 . 1 . 1 156 156 ASP N N 15 116.305 0.3 . 1 . . . . . 156 ASP N . 50774 1 896 . 1 . 1 157 157 ALA H H 1 8.631 0.020 . 1 . . . . . 157 ALA H . 50774 1 897 . 1 . 1 157 157 ALA C C 13 177.815 0.3 . 1 . . . . . 157 ALA C . 50774 1 898 . 1 . 1 157 157 ALA CA C 13 56.341 0.3 . 1 . . . . . 157 ALA CA . 50774 1 899 . 1 . 1 157 157 ALA CB C 13 17.156 0.3 . 1 . . . . . 157 ALA CB . 50774 1 900 . 1 . 1 157 157 ALA N N 15 124.840 0.3 . 1 . . . . . 157 ALA N . 50774 1 901 . 1 . 1 158 158 PHE H H 1 7.221 0.020 . 1 . . . . . 158 PHE H . 50774 1 902 . 1 . 1 158 158 PHE C C 13 178.123 0.3 . 1 . . . . . 158 PHE C . 50774 1 903 . 1 . 1 158 158 PHE CA C 13 62.908 0.3 . 1 . . . . . 158 PHE CA . 50774 1 904 . 1 . 1 158 158 PHE CB C 13 39.417 0.3 . 1 . . . . . 158 PHE CB . 50774 1 905 . 1 . 1 158 158 PHE N N 15 112.910 0.3 . 1 . . . . . 158 PHE N . 50774 1 906 . 1 . 1 159 159 TYR H H 1 9.610 0.020 . 1 . . . . . 159 TYR H . 50774 1 907 . 1 . 1 159 159 TYR C C 13 179.052 0.3 . 1 . . . . . 159 TYR C . 50774 1 908 . 1 . 1 159 159 TYR CA C 13 58.611 0.3 . 1 . . . . . 159 TYR CA . 50774 1 909 . 1 . 1 159 159 TYR CB C 13 35.258 0.3 . 1 . . . . . 159 TYR CB . 50774 1 910 . 1 . 1 159 159 TYR N N 15 119.582 0.3 . 1 . . . . . 159 TYR N . 50774 1 911 . 1 . 1 160 160 THR H H 1 8.619 0.020 . 1 . . . . . 160 THR H . 50774 1 912 . 1 . 1 160 160 THR C C 13 175.729 0.3 . 1 . . . . . 160 THR C . 50774 1 913 . 1 . 1 160 160 THR CA C 13 67.552 0.3 . 1 . . . . . 160 THR CA . 50774 1 914 . 1 . 1 160 160 THR CB C 13 67.719 0.3 . 1 . . . . . 160 THR CB . 50774 1 915 . 1 . 1 160 160 THR CG2 C 13 21.194 0.3 . 1 . . . . . 160 THR CG2 . 50774 1 916 . 1 . 1 160 160 THR N N 15 116.486 0.3 . 1 . . . . . 160 THR N . 50774 1 917 . 1 . 1 161 161 LEU H H 1 7.287 0.020 . 1 . . . . . 161 LEU H . 50774 1 918 . 1 . 1 161 161 LEU C C 13 177.662 0.3 . 1 . . . . . 161 LEU C . 50774 1 919 . 1 . 1 161 161 LEU CA C 13 58.012 0.3 . 1 . . . . . 161 LEU CA . 50774 1 920 . 1 . 1 161 161 LEU CB C 13 40.284 0.3 . 1 . . . . . 161 LEU CB . 50774 1 921 . 1 . 1 161 161 LEU N N 15 121.843 0.3 . 1 . . . . . 161 LEU N . 50774 1 922 . 1 . 1 162 162 VAL H H 1 7.673 0.020 . 1 . . . . . 162 VAL H . 50774 1 923 . 1 . 1 162 162 VAL C C 13 177.564 0.3 . 1 . . . . . 162 VAL C . 50774 1 924 . 1 . 1 162 162 VAL CA C 13 67.512 0.3 . 1 . . . . . 162 VAL CA . 50774 1 925 . 1 . 1 162 162 VAL CB C 13 30.204 0.3 . 1 . . . . . 162 VAL CB . 50774 1 926 . 1 . 1 162 162 VAL CG1 C 13 23.740 0.3 . 1 . . . . . 162 VAL CG1 . 50774 1 927 . 1 . 1 162 162 VAL CG2 C 13 19.806 0.3 . 1 . . . . . 162 VAL CG2 . 50774 1 928 . 1 . 1 162 162 VAL N N 15 119.159 0.3 . 1 . . . . . 162 VAL N . 50774 1 929 . 1 . 1 163 163 ARG H H 1 8.210 0.020 . 1 . . . . . 163 ARG H . 50774 1 930 . 1 . 1 163 163 ARG C C 13 179.683 0.3 . 1 . . . . . 163 ARG C . 50774 1 931 . 1 . 1 163 163 ARG CA C 13 60.872 0.3 . 1 . . . . . 163 ARG CA . 50774 1 932 . 1 . 1 163 163 ARG CB C 13 29.377 0.3 . 1 . . . . . 163 ARG CB . 50774 1 933 . 1 . 1 163 163 ARG CG C 13 36.495 0.3 . 1 . . . . . 163 ARG CG . 50774 1 934 . 1 . 1 163 163 ARG CD C 13 44.083 0.3 . 1 . . . . . 163 ARG CD . 50774 1 935 . 1 . 1 163 163 ARG N N 15 119.019 0.3 . 1 . . . . . 163 ARG N . 50774 1 936 . 1 . 1 164 164 GLU H H 1 8.329 0.020 . 1 . . . . . 164 GLU H . 50774 1 937 . 1 . 1 164 164 GLU C C 13 179.613 0.3 . 1 . . . . . 164 GLU C . 50774 1 938 . 1 . 1 164 164 GLU CA C 13 58.954 0.3 . 1 . . . . . 164 GLU CA . 50774 1 939 . 1 . 1 164 164 GLU CB C 13 30.195 0.3 . 1 . . . . . 164 GLU CB . 50774 1 940 . 1 . 1 164 164 GLU CG C 13 36.983 0.3 . 1 . . . . . 164 GLU CG . 50774 1 941 . 1 . 1 164 164 GLU N N 15 119.585 0.3 . 1 . . . . . 164 GLU N . 50774 1 942 . 1 . 1 165 165 ILE H H 1 8.360 0.020 . 1 . . . . . 165 ILE H . 50774 1 943 . 1 . 1 165 165 ILE C C 13 178.630 0.3 . 1 . . . . . 165 ILE C . 50774 1 944 . 1 . 1 165 165 ILE CA C 13 66.204 0.3 . 1 . . . . . 165 ILE CA . 50774 1 945 . 1 . 1 165 165 ILE CB C 13 37.735 0.3 . 1 . . . . . 165 ILE CB . 50774 1 946 . 1 . 1 165 165 ILE CG1 C 13 28.679 0.3 . 1 . . . . . 165 ILE CG1 . 50774 1 947 . 1 . 1 165 165 ILE CG2 C 13 18.048 0.3 . 1 . . . . . 165 ILE CG2 . 50774 1 948 . 1 . 1 165 165 ILE N N 15 123.067 0.3 . 1 . . . . . 165 ILE N . 50774 1 949 . 1 . 1 166 166 ARG H H 1 8.596 0.020 . 1 . . . . . 166 ARG H . 50774 1 950 . 1 . 1 166 166 ARG C C 13 179.007 0.3 . 1 . . . . . 166 ARG C . 50774 1 951 . 1 . 1 166 166 ARG CA C 13 60.160 0.3 . 1 . . . . . 166 ARG CA . 50774 1 952 . 1 . 1 166 166 ARG CB C 13 30.589 0.3 . 1 . . . . . 166 ARG CB . 50774 1 953 . 1 . 1 166 166 ARG CG C 13 27.280 0.3 . 1 . . . . . 166 ARG CG . 50774 1 954 . 1 . 1 166 166 ARG CD C 13 44.070 0.3 . 1 . . . . . 166 ARG CD . 50774 1 955 . 1 . 1 166 166 ARG N N 15 119.335 0.3 . 1 . . . . . 166 ARG N . 50774 1 956 . 1 . 1 167 167 LYS H H 1 7.800 0.020 . 1 . . . . . 167 LYS H . 50774 1 957 . 1 . 1 167 167 LYS C C 13 178.468 0.3 . 1 . . . . . 167 LYS C . 50774 1 958 . 1 . 1 167 167 LYS CA C 13 58.954 0.3 . 1 . . . . . 167 LYS CA . 50774 1 959 . 1 . 1 167 167 LYS CB C 13 32.489 0.3 . 1 . . . . . 167 LYS CB . 50774 1 960 . 1 . 1 167 167 LYS CG C 13 24.996 0.3 . 1 . . . . . 167 LYS CG . 50774 1 961 . 1 . 1 167 167 LYS CD C 13 29.432 0.3 . 1 . . . . . 167 LYS CD . 50774 1 962 . 1 . 1 167 167 LYS CE C 13 40.984 0.3 . 1 . . . . . 167 LYS CE . 50774 1 963 . 1 . 1 167 167 LYS N N 15 117.206 0.3 . 1 . . . . . 167 LYS N . 50774 1 964 . 1 . 1 168 168 HIS H H 1 7.835 0.020 . 1 . . . . . 168 HIS H . 50774 1 965 . 1 . 1 168 168 HIS C C 13 176.329 0.3 . 1 . . . . . 168 HIS C . 50774 1 966 . 1 . 1 168 168 HIS CA C 13 58.356 0.3 . 1 . . . . . 168 HIS CA . 50774 1 967 . 1 . 1 168 168 HIS CB C 13 30.019 0.3 . 1 . . . . . 168 HIS CB . 50774 1 968 . 1 . 1 168 168 HIS N N 15 117.923 0.3 . 1 . . . . . 168 HIS N . 50774 1 969 . 1 . 1 169 169 LYS H H 1 8.031 0.020 . 1 . . . . . 169 LYS H . 50774 1 970 . 1 . 1 169 169 LYS C C 13 177.091 0.3 . 1 . . . . . 169 LYS C . 50774 1 971 . 1 . 1 169 169 LYS CA C 13 57.537 0.3 . 1 . . . . . 169 LYS CA . 50774 1 972 . 1 . 1 169 169 LYS CB C 13 33.113 0.3 . 1 . . . . . 169 LYS CB . 50774 1 973 . 1 . 1 169 169 LYS CG C 13 25.287 0.3 . 1 . . . . . 169 LYS CG . 50774 1 974 . 1 . 1 169 169 LYS CD C 13 29.464 0.3 . 1 . . . . . 169 LYS CD . 50774 1 975 . 1 . 1 169 169 LYS CE C 13 41.996 0.3 . 1 . . . . . 169 LYS CE . 50774 1 976 . 1 . 1 169 169 LYS N N 15 118.903 0.3 . 1 . . . . . 169 LYS N . 50774 1 977 . 1 . 1 170 170 GLU H H 1 7.857 0.020 . 1 . . . . . 170 GLU H . 50774 1 978 . 1 . 1 170 170 GLU C C 13 175.669 0.3 . 1 . . . . . 170 GLU C . 50774 1 979 . 1 . 1 170 170 GLU CA C 13 56.583 0.3 . 1 . . . . . 170 GLU CA . 50774 1 980 . 1 . 1 170 170 GLU CB C 13 29.986 0.3 . 1 . . . . . 170 GLU CB . 50774 1 981 . 1 . 1 170 170 GLU N N 15 119.674 0.3 . 1 . . . . . 170 GLU N . 50774 1 982 . 1 . 1 171 171 LYS H H 1 7.614 0.020 . 1 . . . . . 171 LYS H . 50774 1 983 . 1 . 1 171 171 LYS C C 13 181.463 0.3 . 1 . . . . . 171 LYS C . 50774 1 984 . 1 . 1 171 171 LYS CA C 13 58.113 0.3 . 1 . . . . . 171 LYS CA . 50774 1 985 . 1 . 1 171 171 LYS CB C 13 33.416 0.3 . 1 . . . . . 171 LYS CB . 50774 1 986 . 1 . 1 171 171 LYS N N 15 126.528 0.3 . 1 . . . . . 171 LYS N . 50774 1 stop_ save_