data_51659 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51659 _Entry.Title ; Backbone Chemical Shift Assignments of human glutathione peroxidase 4 (GPx4) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-09 _Entry.Accession_date 2022-10-09 _Entry.Last_release_date 2022-10-10 _Entry.Original_release_date 2022-10-10 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone Chemical Shift Assignments of human glutathione peroxidase 4 (GPx4)' _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 Hengrui Liu . . . 0000-0002-5214-1572 51659 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51659 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 268 51659 '15N chemical shifts' 144 51659 '1H chemical shifts' 144 51659 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 . . 2023-02-03 2022-10-09 update BMRB 'update entry citation' 51659 1 . . 2022-11-03 2022-10-09 original author 'original release' 51659 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51659 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36423641 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Small-molecule allosteric inhibitors of GPX4 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Chem. Bio.' _Citation.Journal_name_full 'Cell chemical biology' _Citation.Journal_volume 29 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2451-9448 _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 1680 _Citation.Page_last 11693 _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 Hengrui Liu . . . . 51659 1 2 Farhad Forouhar . . . . 51659 1 3 Annie Lin . J. . . 51659 1 4 Qian Wang . . . . 51659 1 5 Vasiliki Polychronidou . . . . 51659 1 6 Rajesh Soni . K. . . 51659 1 7 Xin Xin . . . . 51659 1 8 Brent Stockwell . R. . . 51659 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51659 _Assembly.ID 1 _Assembly.Name GPX4 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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 GPX4 1 $entity_1 . . yes native no no . . . 51659 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51659 _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 ; DDWRCARSMHEFSAKDIDGH MVNLDKYRGFVCIVTNVASQ CGKTEVNYTQLVDLHARYAE CGLRILAFPCNQFGKQEPGS NEEIKEFAAGYNVKFDMFSK ICVNGDDAHPLWKWMKIQPK GKGILGNAIKWNFTKFLIDK NGCVVKRYGPMEEPLVIEKD LPHYF ; _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 165 _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 U46C _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI NP_001354761.1 . 'phospholipid hydroperoxide glutathione peroxidase isoform D [Homo sapiens]' . . . . . . . . . . . . . . 51659 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; The protein belongs to the glutathione peroxidase family, members of which catalyze the reduction of hydrogen peroxide, organic hydroperoxides and lipid hydroperoxides, and thereby protect cells against oxidative damage. ; 51659 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 6 ASP . 51659 1 2 7 ASP . 51659 1 3 8 TRP . 51659 1 4 9 ARG . 51659 1 5 10 CYS . 51659 1 6 11 ALA . 51659 1 7 12 ARG . 51659 1 8 13 SER . 51659 1 9 14 MET . 51659 1 10 15 HIS . 51659 1 11 16 GLU . 51659 1 12 17 PHE . 51659 1 13 18 SER . 51659 1 14 19 ALA . 51659 1 15 20 LYS . 51659 1 16 21 ASP . 51659 1 17 22 ILE . 51659 1 18 23 ASP . 51659 1 19 24 GLY . 51659 1 20 25 HIS . 51659 1 21 26 MET . 51659 1 22 27 VAL . 51659 1 23 28 ASN . 51659 1 24 29 LEU . 51659 1 25 30 ASP . 51659 1 26 31 LYS . 51659 1 27 32 TYR . 51659 1 28 33 ARG . 51659 1 29 34 GLY . 51659 1 30 35 PHE . 51659 1 31 36 VAL . 51659 1 32 37 CYS . 51659 1 33 38 ILE . 51659 1 34 39 VAL . 51659 1 35 40 THR . 51659 1 36 41 ASN . 51659 1 37 42 VAL . 51659 1 38 43 ALA . 51659 1 39 44 SER . 51659 1 40 45 GLN . 51659 1 41 46 CYS . 51659 1 42 47 GLY . 51659 1 43 48 LYS . 51659 1 44 49 THR . 51659 1 45 50 GLU . 51659 1 46 51 VAL . 51659 1 47 52 ASN . 51659 1 48 53 TYR . 51659 1 49 54 THR . 51659 1 50 55 GLN . 51659 1 51 56 LEU . 51659 1 52 57 VAL . 51659 1 53 58 ASP . 51659 1 54 59 LEU . 51659 1 55 60 HIS . 51659 1 56 61 ALA . 51659 1 57 62 ARG . 51659 1 58 63 TYR . 51659 1 59 64 ALA . 51659 1 60 65 GLU . 51659 1 61 66 CYS . 51659 1 62 67 GLY . 51659 1 63 68 LEU . 51659 1 64 69 ARG . 51659 1 65 70 ILE . 51659 1 66 71 LEU . 51659 1 67 72 ALA . 51659 1 68 73 PHE . 51659 1 69 74 PRO . 51659 1 70 75 CYS . 51659 1 71 76 ASN . 51659 1 72 77 GLN . 51659 1 73 78 PHE . 51659 1 74 79 GLY . 51659 1 75 80 LYS . 51659 1 76 81 GLN . 51659 1 77 82 GLU . 51659 1 78 83 PRO . 51659 1 79 84 GLY . 51659 1 80 85 SER . 51659 1 81 86 ASN . 51659 1 82 87 GLU . 51659 1 83 88 GLU . 51659 1 84 89 ILE . 51659 1 85 90 LYS . 51659 1 86 91 GLU . 51659 1 87 92 PHE . 51659 1 88 93 ALA . 51659 1 89 94 ALA . 51659 1 90 95 GLY . 51659 1 91 96 TYR . 51659 1 92 97 ASN . 51659 1 93 98 VAL . 51659 1 94 99 LYS . 51659 1 95 100 PHE . 51659 1 96 101 ASP . 51659 1 97 102 MET . 51659 1 98 103 PHE . 51659 1 99 104 SER . 51659 1 100 105 LYS . 51659 1 101 106 ILE . 51659 1 102 107 CYS . 51659 1 103 108 VAL . 51659 1 104 109 ASN . 51659 1 105 110 GLY . 51659 1 106 111 ASP . 51659 1 107 112 ASP . 51659 1 108 113 ALA . 51659 1 109 114 HIS . 51659 1 110 115 PRO . 51659 1 111 116 LEU . 51659 1 112 117 TRP . 51659 1 113 118 LYS . 51659 1 114 119 TRP . 51659 1 115 120 MET . 51659 1 116 121 LYS . 51659 1 117 122 ILE . 51659 1 118 123 GLN . 51659 1 119 124 PRO . 51659 1 120 125 LYS . 51659 1 121 126 GLY . 51659 1 122 127 LYS . 51659 1 123 128 GLY . 51659 1 124 129 ILE . 51659 1 125 130 LEU . 51659 1 126 131 GLY . 51659 1 127 132 ASN . 51659 1 128 133 ALA . 51659 1 129 134 ILE . 51659 1 130 135 LYS . 51659 1 131 136 TRP . 51659 1 132 137 ASN . 51659 1 133 138 PHE . 51659 1 134 139 THR . 51659 1 135 140 LYS . 51659 1 136 141 PHE . 51659 1 137 142 LEU . 51659 1 138 143 ILE . 51659 1 139 144 ASP . 51659 1 140 145 LYS . 51659 1 141 146 ASN . 51659 1 142 147 GLY . 51659 1 143 148 CYS . 51659 1 144 149 VAL . 51659 1 145 150 VAL . 51659 1 146 151 LYS . 51659 1 147 152 ARG . 51659 1 148 153 TYR . 51659 1 149 154 GLY . 51659 1 150 155 PRO . 51659 1 151 156 MET . 51659 1 152 157 GLU . 51659 1 153 158 GLU . 51659 1 154 159 PRO . 51659 1 155 160 LEU . 51659 1 156 161 VAL . 51659 1 157 162 ILE . 51659 1 158 163 GLU . 51659 1 159 164 LYS . 51659 1 160 165 ASP . 51659 1 161 166 LEU . 51659 1 162 167 PRO . 51659 1 163 168 HIS . 51659 1 164 169 TYR . 51659 1 165 170 PHE . 51659 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 51659 1 . ASP 2 2 51659 1 . TRP 3 3 51659 1 . ARG 4 4 51659 1 . CYS 5 5 51659 1 . ALA 6 6 51659 1 . ARG 7 7 51659 1 . SER 8 8 51659 1 . MET 9 9 51659 1 . HIS 10 10 51659 1 . GLU 11 11 51659 1 . PHE 12 12 51659 1 . SER 13 13 51659 1 . ALA 14 14 51659 1 . LYS 15 15 51659 1 . ASP 16 16 51659 1 . ILE 17 17 51659 1 . ASP 18 18 51659 1 . GLY 19 19 51659 1 . HIS 20 20 51659 1 . MET 21 21 51659 1 . VAL 22 22 51659 1 . ASN 23 23 51659 1 . LEU 24 24 51659 1 . ASP 25 25 51659 1 . LYS 26 26 51659 1 . TYR 27 27 51659 1 . ARG 28 28 51659 1 . GLY 29 29 51659 1 . PHE 30 30 51659 1 . VAL 31 31 51659 1 . CYS 32 32 51659 1 . ILE 33 33 51659 1 . VAL 34 34 51659 1 . THR 35 35 51659 1 . ASN 36 36 51659 1 . VAL 37 37 51659 1 . ALA 38 38 51659 1 . SER 39 39 51659 1 . GLN 40 40 51659 1 . CYS 41 41 51659 1 . GLY 42 42 51659 1 . LYS 43 43 51659 1 . THR 44 44 51659 1 . GLU 45 45 51659 1 . VAL 46 46 51659 1 . ASN 47 47 51659 1 . TYR 48 48 51659 1 . THR 49 49 51659 1 . GLN 50 50 51659 1 . LEU 51 51 51659 1 . VAL 52 52 51659 1 . ASP 53 53 51659 1 . LEU 54 54 51659 1 . HIS 55 55 51659 1 . ALA 56 56 51659 1 . ARG 57 57 51659 1 . TYR 58 58 51659 1 . ALA 59 59 51659 1 . GLU 60 60 51659 1 . CYS 61 61 51659 1 . GLY 62 62 51659 1 . LEU 63 63 51659 1 . ARG 64 64 51659 1 . ILE 65 65 51659 1 . LEU 66 66 51659 1 . ALA 67 67 51659 1 . PHE 68 68 51659 1 . PRO 69 69 51659 1 . CYS 70 70 51659 1 . ASN 71 71 51659 1 . GLN 72 72 51659 1 . PHE 73 73 51659 1 . GLY 74 74 51659 1 . LYS 75 75 51659 1 . GLN 76 76 51659 1 . GLU 77 77 51659 1 . PRO 78 78 51659 1 . GLY 79 79 51659 1 . SER 80 80 51659 1 . ASN 81 81 51659 1 . GLU 82 82 51659 1 . GLU 83 83 51659 1 . ILE 84 84 51659 1 . LYS 85 85 51659 1 . GLU 86 86 51659 1 . PHE 87 87 51659 1 . ALA 88 88 51659 1 . ALA 89 89 51659 1 . GLY 90 90 51659 1 . TYR 91 91 51659 1 . ASN 92 92 51659 1 . VAL 93 93 51659 1 . LYS 94 94 51659 1 . PHE 95 95 51659 1 . ASP 96 96 51659 1 . MET 97 97 51659 1 . PHE 98 98 51659 1 . SER 99 99 51659 1 . LYS 100 100 51659 1 . ILE 101 101 51659 1 . CYS 102 102 51659 1 . VAL 103 103 51659 1 . ASN 104 104 51659 1 . GLY 105 105 51659 1 . ASP 106 106 51659 1 . ASP 107 107 51659 1 . ALA 108 108 51659 1 . HIS 109 109 51659 1 . PRO 110 110 51659 1 . LEU 111 111 51659 1 . TRP 112 112 51659 1 . LYS 113 113 51659 1 . TRP 114 114 51659 1 . MET 115 115 51659 1 . LYS 116 116 51659 1 . ILE 117 117 51659 1 . GLN 118 118 51659 1 . PRO 119 119 51659 1 . LYS 120 120 51659 1 . GLY 121 121 51659 1 . LYS 122 122 51659 1 . GLY 123 123 51659 1 . ILE 124 124 51659 1 . LEU 125 125 51659 1 . GLY 126 126 51659 1 . ASN 127 127 51659 1 . ALA 128 128 51659 1 . ILE 129 129 51659 1 . LYS 130 130 51659 1 . TRP 131 131 51659 1 . ASN 132 132 51659 1 . PHE 133 133 51659 1 . THR 134 134 51659 1 . LYS 135 135 51659 1 . PHE 136 136 51659 1 . LEU 137 137 51659 1 . ILE 138 138 51659 1 . ASP 139 139 51659 1 . LYS 140 140 51659 1 . ASN 141 141 51659 1 . GLY 142 142 51659 1 . CYS 143 143 51659 1 . VAL 144 144 51659 1 . VAL 145 145 51659 1 . LYS 146 146 51659 1 . ARG 147 147 51659 1 . TYR 148 148 51659 1 . GLY 149 149 51659 1 . PRO 150 150 51659 1 . MET 151 151 51659 1 . GLU 152 152 51659 1 . GLU 153 153 51659 1 . PRO 154 154 51659 1 . LEU 155 155 51659 1 . VAL 156 156 51659 1 . ILE 157 157 51659 1 . GLU 158 158 51659 1 . LYS 159 159 51659 1 . ASP 160 160 51659 1 . LEU 161 161 51659 1 . PRO 162 162 51659 1 . HIS 163 163 51659 1 . TYR 164 164 51659 1 . PHE 165 165 51659 1 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 51659 _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 . . . . . . . . . . . . . 51659 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 51659 _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 . . pET-15b . . . 51659 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51659 _Sample.ID 1 _Sample.Name GPX4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 GPX4 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 50 . . uM . . . . 51659 1 2 MES 'natural abundance' . . . . . . 100 . . mM . . . . 51659 1 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 51659 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 51659 _Sample_condition_list.ID 1 _Sample_condition_list.Name GPX4 _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 pH 6.5 . pH 51659 1 temperature 298 . K 51659 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51659 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51659 1 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 51659 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz Avance III/TS' _NMR_spectrometer.Details NYSBC _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700 MHz' 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 51659 _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 HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51659 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51659 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51659 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 51659 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name GPX4 _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 . . . . . 51659 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51659 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51659 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 51659 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name GPX4 _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 HSQC' . . . 51659 1 2 '3D HNCACB' . . . 51659 1 3 '3D CBCA(CO)NH' . . . 51659 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 . . 51659 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASP H H 1 8.21 0 . 1 . . . . . 6 ASP H . 51659 1 2 . 1 . 1 1 1 ASP CA C 13 51.47 0 . 1 . . . . . 6 ASP CA . 51659 1 3 . 1 . 1 1 1 ASP CB C 13 37.93 0 . 1 . . . . . 6 ASP CB . 51659 1 4 . 1 . 1 1 1 ASP N N 15 119.15 0.11 . 1 . . . . . 6 ASP N . 51659 1 5 . 1 . 1 2 2 ASP H H 1 8.05 0 . 1 . . . . . 7 ASP H . 51659 1 6 . 1 . 1 2 2 ASP CA C 13 52.13 0 . 1 . . . . . 7 ASP CA . 51659 1 7 . 1 . 1 2 2 ASP CB C 13 37.59 0 . 1 . . . . . 7 ASP CB . 51659 1 8 . 1 . 1 2 2 ASP N N 15 120.78 0.05 . 1 . . . . . 7 ASP N . 51659 1 9 . 1 . 1 3 3 TRP H H 1 7.62 0 . 1 . . . . . 8 TRP H . 51659 1 10 . 1 . 1 3 3 TRP CA C 13 55.24 0 . 1 . . . . . 8 TRP CA . 51659 1 11 . 1 . 1 3 3 TRP CB C 13 25.98 0 . 1 . . . . . 8 TRP CB . 51659 1 12 . 1 . 1 3 3 TRP N N 15 121.90 0.04 . 1 . . . . . 8 TRP N . 51659 1 13 . 1 . 1 4 4 ARG H H 1 6.87 0 . 1 . . . . . 9 ARG H . 51659 1 14 . 1 . 1 4 4 ARG CA C 13 55.86 0 . 1 . . . . . 9 ARG CA . 51659 1 15 . 1 . 1 4 4 ARG CB C 13 26.84 0 . 1 . . . . . 9 ARG CB . 51659 1 16 . 1 . 1 4 4 ARG N N 15 118.69 0.05 . 1 . . . . . 9 ARG N . 51659 1 17 . 1 . 1 5 5 CYS H H 1 7.46 0 . 1 . . . . . 10 CYS H . 51659 1 18 . 1 . 1 5 5 CYS CA C 13 54.88 0 . 1 . . . . . 10 CYS CA . 51659 1 19 . 1 . 1 5 5 CYS CB C 13 26.91 0 . 1 . . . . . 10 CYS CB . 51659 1 20 . 1 . 1 5 5 CYS N N 15 113.15 0.07 . 1 . . . . . 10 CYS N . 51659 1 21 . 1 . 1 6 6 ALA H H 1 7.24 0 . 1 . . . . . 11 ALA H . 51659 1 22 . 1 . 1 6 6 ALA CA C 13 50.12 0 . 1 . . . . . 11 ALA CA . 51659 1 23 . 1 . 1 6 6 ALA CB C 13 16.78 0 . 1 . . . . . 11 ALA CB . 51659 1 24 . 1 . 1 6 6 ALA N N 15 123.60 0.04 . 1 . . . . . 11 ALA N . 51659 1 25 . 1 . 1 7 7 ARG H H 1 9.30 0 . 1 . . . . . 12 ARG H . 51659 1 26 . 1 . 1 7 7 ARG CA C 13 52.71 0 . 1 . . . . . 12 ARG CA . 51659 1 27 . 1 . 1 7 7 ARG CB C 13 28.81 0 . 1 . . . . . 12 ARG CB . 51659 1 28 . 1 . 1 7 7 ARG N N 15 120.71 0.08 . 1 . . . . . 12 ARG N . 51659 1 29 . 1 . 1 8 8 SER H H 1 6.97 0 . 1 . . . . . 13 SER H . 51659 1 30 . 1 . 1 8 8 SER CA C 13 53.92 0 . 1 . . . . . 13 SER CA . 51659 1 31 . 1 . 1 8 8 SER CB C 13 62.56 0 . 1 . . . . . 13 SER CB . 51659 1 32 . 1 . 1 8 8 SER N N 15 111.94 0 . 1 . . . . . 13 SER N . 51659 1 33 . 1 . 1 9 9 MET H H 1 9.31 0 . 1 . . . . . 14 MET H . 51659 1 34 . 1 . 1 9 9 MET CA C 13 54.99 0 . 1 . . . . . 14 MET CA . 51659 1 35 . 1 . 1 9 9 MET CB C 13 31.41 0 . 1 . . . . . 14 MET CB . 51659 1 36 . 1 . 1 9 9 MET N N 15 125.57 0.03 . 1 . . . . . 14 MET N . 51659 1 37 . 1 . 1 10 10 HIS H H 1 7.52 0 . 1 . . . . . 15 HIS H . 51659 1 38 . 1 . 1 10 10 HIS CA C 13 52.55 0 . 1 . . . . . 15 HIS CA . 51659 1 39 . 1 . 1 10 10 HIS CB C 13 28.88 0 . 1 . . . . . 15 HIS CB . 51659 1 40 . 1 . 1 10 10 HIS N N 15 112.93 0.04 . 1 . . . . . 15 HIS N . 51659 1 41 . 1 . 1 11 11 GLU H H 1 6.93 0 . 1 . . . . . 16 GLU H . 51659 1 42 . 1 . 1 11 11 GLU CA C 13 53.78 0 . 1 . . . . . 16 GLU CA . 51659 1 43 . 1 . 1 11 11 GLU CB C 13 26.93 0 . 1 . . . . . 16 GLU CB . 51659 1 44 . 1 . 1 11 11 GLU N N 15 115.18 0.04 . 1 . . . . . 16 GLU N . 51659 1 45 . 1 . 1 12 12 PHE H H 1 7.46 0 . 1 . . . . . 17 PHE H . 51659 1 46 . 1 . 1 12 12 PHE CA C 13 55.29 0 . 1 . . . . . 17 PHE CA . 51659 1 47 . 1 . 1 12 12 PHE CB C 13 39.37 0 . 1 . . . . . 17 PHE CB . 51659 1 48 . 1 . 1 12 12 PHE N N 15 116.71 0.06 . 1 . . . . . 17 PHE N . 51659 1 49 . 1 . 1 13 13 SER H H 1 8.88 0 . 1 . . . . . 18 SER H . 51659 1 50 . 1 . 1 13 13 SER CA C 13 54.81 0 . 1 . . . . . 18 SER CA . 51659 1 51 . 1 . 1 13 13 SER CB C 13 63.91 0 . 1 . . . . . 18 SER CB . 51659 1 52 . 1 . 1 13 13 SER N N 15 114.10 0.05 . 1 . . . . . 18 SER N . 51659 1 53 . 1 . 1 14 14 ALA H H 1 9.25 0 . 1 . . . . . 19 ALA H . 51659 1 54 . 1 . 1 14 14 ALA CA C 13 48.71 0 . 1 . . . . . 19 ALA CA . 51659 1 55 . 1 . 1 14 14 ALA CB C 13 20.05 0 . 1 . . . . . 19 ALA CB . 51659 1 56 . 1 . 1 14 14 ALA N N 15 121.51 0.04 . 1 . . . . . 19 ALA N . 51659 1 57 . 1 . 1 15 15 LYS H H 1 8.98 0 . 1 . . . . . 20 LYS H . 51659 1 58 . 1 . 1 15 15 LYS CA C 13 53.40 0 . 1 . . . . . 20 LYS CA . 51659 1 59 . 1 . 1 15 15 LYS CB C 13 30.61 0 . 1 . . . . . 20 LYS CB . 51659 1 60 . 1 . 1 15 15 LYS N N 15 121.51 0.07 . 1 . . . . . 20 LYS N . 51659 1 61 . 1 . 1 16 16 ASP H H 1 9.79 0 . 1 . . . . . 21 ASP H . 51659 1 62 . 1 . 1 16 16 ASP CA C 13 50.89 0 . 1 . . . . . 21 ASP CA . 51659 1 63 . 1 . 1 16 16 ASP CB C 13 37.29 0 . 1 . . . . . 21 ASP CB . 51659 1 64 . 1 . 1 16 16 ASP N N 15 128.02 0.05 . 1 . . . . . 21 ASP N . 51659 1 65 . 1 . 1 17 17 ILE H H 1 7.54 0 . 1 . . . . . 22 ILE H . 51659 1 66 . 1 . 1 17 17 ILE CA C 13 61.12 0 . 1 . . . . . 22 ILE CA . 51659 1 67 . 1 . 1 17 17 ILE CB C 13 35.70 0 . 1 . . . . . 22 ILE CB . 51659 1 68 . 1 . 1 17 17 ILE N N 15 120.63 0.03 . 1 . . . . . 22 ILE N . 51659 1 69 . 1 . 1 18 18 ASP H H 1 7.51 0 . 1 . . . . . 23 ASP H . 51659 1 70 . 1 . 1 18 18 ASP CA C 13 51.30 0 . 1 . . . . . 23 ASP CA . 51659 1 71 . 1 . 1 18 18 ASP CB C 13 39.19 0 . 1 . . . . . 23 ASP CB . 51659 1 72 . 1 . 1 18 18 ASP N N 15 119.78 0.04 . 1 . . . . . 23 ASP N . 51659 1 73 . 1 . 1 19 19 GLY H H 1 8.05 0 . 1 . . . . . 24 GLY H . 51659 1 74 . 1 . 1 19 19 GLY CA C 13 42.34 0 . 1 . . . . . 24 GLY CA . 51659 1 75 . 1 . 1 19 19 GLY N N 15 107.41 0.06 . 1 . . . . . 24 GLY N . 51659 1 76 . 1 . 1 20 20 HIS H H 1 8.45 0 . 1 . . . . . 25 HIS H . 51659 1 77 . 1 . 1 20 20 HIS CA C 13 51.46 0 . 1 . . . . . 25 HIS CA . 51659 1 78 . 1 . 1 20 20 HIS CB C 13 26.22 0 . 1 . . . . . 25 HIS CB . 51659 1 79 . 1 . 1 20 20 HIS N N 15 121.33 0.04 . 1 . . . . . 25 HIS N . 51659 1 80 . 1 . 1 21 21 MET H H 1 9.02 0 . 1 . . . . . 26 MET H . 51659 1 81 . 1 . 1 21 21 MET CA C 13 52.71 0 . 1 . . . . . 26 MET CA . 51659 1 82 . 1 . 1 21 21 MET CB C 13 27.55 0 . 1 . . . . . 26 MET CB . 51659 1 83 . 1 . 1 21 21 MET N N 15 124.54 0.05 . 1 . . . . . 26 MET N . 51659 1 84 . 1 . 1 22 22 VAL H H 1 9.00 0.01 . 1 . . . . . 27 VAL H . 51659 1 85 . 1 . 1 22 22 VAL CA C 13 58.74 0 . 1 . . . . . 27 VAL CA . 51659 1 86 . 1 . 1 22 22 VAL CB C 13 24.11 0 . 1 . . . . . 27 VAL CB . 51659 1 87 . 1 . 1 22 22 VAL N N 15 128.97 0.05 . 1 . . . . . 27 VAL N . 51659 1 88 . 1 . 1 23 23 ASN H H 1 8.64 0 . 1 . . . . . 28 ASN H . 51659 1 89 . 1 . 1 23 23 ASN CA C 13 49.95 0 . 1 . . . . . 28 ASN CA . 51659 1 90 . 1 . 1 23 23 ASN CB C 13 35.39 0 . 1 . . . . . 28 ASN CB . 51659 1 91 . 1 . 1 23 23 ASN N N 15 125.60 0.04 . 1 . . . . . 28 ASN N . 51659 1 92 . 1 . 1 24 24 LEU H H 1 8.97 0 . 1 . . . . . 29 LEU H . 51659 1 93 . 1 . 1 24 24 LEU CA C 13 54.25 0 . 1 . . . . . 29 LEU CA . 51659 1 94 . 1 . 1 24 24 LEU CB C 13 35.53 0 . 1 . . . . . 29 LEU CB . 51659 1 95 . 1 . 1 24 24 LEU N N 15 123.47 0.05 . 1 . . . . . 29 LEU N . 51659 1 96 . 1 . 1 25 25 ASP H H 1 8.45 0 . 1 . . . . . 30 ASP H . 51659 1 97 . 1 . 1 25 25 ASP CA C 13 53.47 0 . 1 . . . . . 30 ASP CA . 51659 1 98 . 1 . 1 25 25 ASP CB C 13 35.82 0 . 1 . . . . . 30 ASP CB . 51659 1 99 . 1 . 1 25 25 ASP N N 15 120.96 0.06 . 1 . . . . . 30 ASP N . 51659 1 100 . 1 . 1 26 26 LYS H H 1 7.74 0 . 1 . . . . . 31 LYS H . 51659 1 101 . 1 . 1 26 26 LYS CA C 13 55.11 0 . 1 . . . . . 31 LYS CA . 51659 1 102 . 1 . 1 26 26 LYS CB C 13 28.20 0 . 1 . . . . . 31 LYS CB . 51659 1 103 . 1 . 1 26 26 LYS N N 15 120.26 0.05 . 1 . . . . . 31 LYS N . 51659 1 104 . 1 . 1 27 27 TYR H H 1 7.58 0 . 1 . . . . . 32 TYR H . 51659 1 105 . 1 . 1 27 27 TYR CA C 13 56.49 0 . 1 . . . . . 32 TYR CA . 51659 1 106 . 1 . 1 27 27 TYR CB C 13 35.03 0 . 1 . . . . . 32 TYR CB . 51659 1 107 . 1 . 1 27 27 TYR N N 15 117.67 0.05 . 1 . . . . . 32 TYR N . 51659 1 108 . 1 . 1 28 28 ARG H H 1 7.15 0 . 1 . . . . . 33 ARG H . 51659 1 109 . 1 . 1 28 28 ARG CA C 13 55.72 0 . 1 . . . . . 33 ARG CA . 51659 1 110 . 1 . 1 28 28 ARG CB C 13 26.15 0 . 1 . . . . . 33 ARG CB . 51659 1 111 . 1 . 1 28 28 ARG N N 15 123.36 0.05 . 1 . . . . . 33 ARG N . 51659 1 112 . 1 . 1 29 29 GLY H H 1 8.68 0 . 1 . . . . . 34 GLY H . 51659 1 113 . 1 . 1 29 29 GLY CA C 13 41.99 0 . 1 . . . . . 34 GLY CA . 51659 1 114 . 1 . 1 29 29 GLY N N 15 113.02 0.04 . 1 . . . . . 34 GLY N . 51659 1 115 . 1 . 1 30 30 PHE H H 1 8.27 0 . 1 . . . . . 35 PHE H . 51659 1 116 . 1 . 1 30 30 PHE CA C 13 54.21 0 . 1 . . . . . 35 PHE CA . 51659 1 117 . 1 . 1 30 30 PHE CB C 13 37.19 0 . 1 . . . . . 35 PHE CB . 51659 1 118 . 1 . 1 30 30 PHE N N 15 119.31 0.05 . 1 . . . . . 35 PHE N . 51659 1 119 . 1 . 1 31 31 VAL H H 1 8.15 0 . 1 . . . . . 36 VAL H . 51659 1 120 . 1 . 1 31 31 VAL N N 15 122.77 0 . 1 . . . . . 36 VAL N . 51659 1 121 . 1 . 1 32 32 CYS H H 1 8.94 0 . 1 . . . . . 37 CYS H . 51659 1 122 . 1 . 1 32 32 CYS CA C 13 53.06 0 . 1 . . . . . 37 CYS CA . 51659 1 123 . 1 . 1 32 32 CYS CB C 13 28.05 0 . 1 . . . . . 37 CYS CB . 51659 1 124 . 1 . 1 32 32 CYS N N 15 120.91 0.1 . 1 . . . . . 37 CYS N . 51659 1 125 . 1 . 1 33 33 ILE H H 1 8.37 0 . 1 . . . . . 38 ILE H . 51659 1 126 . 1 . 1 33 33 ILE CA C 13 56.15 0 . 1 . . . . . 38 ILE CA . 51659 1 127 . 1 . 1 33 33 ILE CB C 13 37.17 0 . 1 . . . . . 38 ILE CB . 51659 1 128 . 1 . 1 33 33 ILE N N 15 120.91 0.1 . 1 . . . . . 38 ILE N . 51659 1 129 . 1 . 1 34 34 VAL H H 1 9.24 0 . 1 . . . . . 39 VAL H . 51659 1 130 . 1 . 1 34 34 VAL CA C 13 57.41 0 . 1 . . . . . 39 VAL CA . 51659 1 131 . 1 . 1 34 34 VAL CB C 13 30.57 0 . 1 . . . . . 39 VAL CB . 51659 1 132 . 1 . 1 34 34 VAL N N 15 127.79 0.06 . 1 . . . . . 39 VAL N . 51659 1 133 . 1 . 1 35 35 THR H H 1 8.98 0.01 . 1 . . . . . 40 THR H . 51659 1 134 . 1 . 1 35 35 THR CA C 13 56.04 0 . 1 . . . . . 40 THR CA . 51659 1 135 . 1 . 1 35 35 THR CB C 13 68.39 0 . 1 . . . . . 40 THR CB . 51659 1 136 . 1 . 1 35 35 THR N N 15 120.50 0.05 . 1 . . . . . 40 THR N . 51659 1 137 . 1 . 1 36 36 ASN H H 1 8.77 0 . 1 . . . . . 41 ASN H . 51659 1 138 . 1 . 1 36 36 ASN CA C 13 47.95 0 . 1 . . . . . 41 ASN CA . 51659 1 139 . 1 . 1 36 36 ASN CB C 13 33.66 0 . 1 . . . . . 41 ASN CB . 51659 1 140 . 1 . 1 36 36 ASN N N 15 125.60 0.04 . 1 . . . . . 41 ASN N . 51659 1 141 . 1 . 1 37 37 VAL H H 1 8.07 0 . 1 . . . . . 42 VAL H . 51659 1 142 . 1 . 1 37 37 VAL CA C 13 55.15 0 . 1 . . . . . 42 VAL CA . 51659 1 143 . 1 . 1 37 37 VAL CB C 13 31.89 0 . 1 . . . . . 42 VAL CB . 51659 1 144 . 1 . 1 37 37 VAL N N 15 113.05 0.04 . 1 . . . . . 42 VAL N . 51659 1 145 . 1 . 1 38 38 ALA H H 1 6.30 0.01 . 1 . . . . . 43 ALA H . 51659 1 146 . 1 . 1 38 38 ALA CA C 13 49.37 0 . 1 . . . . . 43 ALA CA . 51659 1 147 . 1 . 1 38 38 ALA CB C 13 19.11 0 . 1 . . . . . 43 ALA CB . 51659 1 148 . 1 . 1 38 38 ALA N N 15 119.35 0.05 . 1 . . . . . 43 ALA N . 51659 1 149 . 1 . 1 39 39 SER H H 1 7.89 0 . 1 . . . . . 44 SER H . 51659 1 150 . 1 . 1 39 39 SER CA C 13 58.74 0 . 1 . . . . . 44 SER CA . 51659 1 151 . 1 . 1 39 39 SER CB C 13 60.49 0 . 1 . . . . . 44 SER CB . 51659 1 152 . 1 . 1 39 39 SER N N 15 118.59 0.05 . 1 . . . . . 44 SER N . 51659 1 153 . 1 . 1 40 40 GLN H H 1 8.32 0 . 1 . . . . . 45 GLN H . 51659 1 154 . 1 . 1 40 40 GLN CA C 13 51.03 0 . 1 . . . . . 45 GLN CA . 51659 1 155 . 1 . 1 40 40 GLN CB C 13 24.48 0 . 1 . . . . . 45 GLN CB . 51659 1 156 . 1 . 1 40 40 GLN N N 15 118.55 0.04 . 1 . . . . . 45 GLN N . 51659 1 157 . 1 . 1 45 45 GLU H H 1 8.77 0 . 1 . . . . . 50 GLU H . 51659 1 158 . 1 . 1 45 45 GLU CA C 13 57.67 0 . 1 . . . . . 50 GLU CA . 51659 1 159 . 1 . 1 45 45 GLU CB C 13 26.18 0 . 1 . . . . . 50 GLU CB . 51659 1 160 . 1 . 1 45 45 GLU N N 15 121.46 0.05 . 1 . . . . . 50 GLU N . 51659 1 161 . 1 . 1 46 46 VAL H H 1 8.43 0 . 1 . . . . . 51 VAL H . 51659 1 162 . 1 . 1 46 46 VAL CA C 13 62.41 0 . 1 . . . . . 51 VAL CA . 51659 1 163 . 1 . 1 46 46 VAL CB C 13 28.41 0 . 1 . . . . . 51 VAL CB . 51659 1 164 . 1 . 1 46 46 VAL N N 15 119.98 0.05 . 1 . . . . . 51 VAL N . 51659 1 165 . 1 . 1 47 47 ASN H H 1 7.26 0 . 1 . . . . . 52 ASN H . 51659 1 166 . 1 . 1 47 47 ASN CA C 13 54.75 0 . 1 . . . . . 52 ASN CA . 51659 1 167 . 1 . 1 47 47 ASN CB C 13 37.39 0 . 1 . . . . . 52 ASN CB . 51659 1 168 . 1 . 1 47 47 ASN N N 15 116.17 0.05 . 1 . . . . . 52 ASN N . 51659 1 169 . 1 . 1 48 48 TYR H H 1 8.52 0 . 1 . . . . . 53 TYR H . 51659 1 170 . 1 . 1 48 48 TYR CA C 13 62.81 0 . 1 . . . . . 53 TYR CA . 51659 1 171 . 1 . 1 48 48 TYR CB C 13 34.39 0 . 1 . . . . . 53 TYR CB . 51659 1 172 . 1 . 1 48 48 TYR N N 15 116.23 0.04 . 1 . . . . . 53 TYR N . 51659 1 173 . 1 . 1 49 49 THR H H 1 8.00 0 . 1 . . . . . 54 THR H . 51659 1 174 . 1 . 1 49 49 THR CA C 13 63.71 0 . 1 . . . . . 54 THR CA . 51659 1 175 . 1 . 1 49 49 THR CB C 13 66.07 0 . 1 . . . . . 54 THR CB . 51659 1 176 . 1 . 1 49 49 THR N N 15 108.38 0.05 . 1 . . . . . 54 THR N . 51659 1 177 . 1 . 1 50 50 GLN H H 1 7.72 0 . 1 . . . . . 55 GLN H . 51659 1 178 . 1 . 1 50 50 GLN CA C 13 56.52 0 . 1 . . . . . 55 GLN CA . 51659 1 179 . 1 . 1 50 50 GLN CB C 13 25.63 0 . 1 . . . . . 55 GLN CB . 51659 1 180 . 1 . 1 50 50 GLN N N 15 119.51 0.04 . 1 . . . . . 55 GLN N . 51659 1 181 . 1 . 1 51 51 LEU H H 1 8.54 0 . 1 . . . . . 56 LEU H . 51659 1 182 . 1 . 1 51 51 LEU CA C 13 55.90 0 . 1 . . . . . 56 LEU CA . 51659 1 183 . 1 . 1 51 51 LEU CB C 13 38.57 0 . 1 . . . . . 56 LEU CB . 51659 1 184 . 1 . 1 51 51 LEU N N 15 120.14 0.05 . 1 . . . . . 56 LEU N . 51659 1 185 . 1 . 1 52 52 VAL H H 1 8.35 0 . 1 . . . . . 57 VAL H . 51659 1 186 . 1 . 1 52 52 VAL CA C 13 64.51 0 . 1 . . . . . 57 VAL CA . 51659 1 187 . 1 . 1 52 52 VAL CB C 13 29.24 0 . 1 . . . . . 57 VAL CB . 51659 1 188 . 1 . 1 52 52 VAL N N 15 119.25 0.05 . 1 . . . . . 57 VAL N . 51659 1 189 . 1 . 1 53 53 ASP H H 1 7.68 0 . 1 . . . . . 58 ASP H . 51659 1 190 . 1 . 1 53 53 ASP CA C 13 54.74 0 . 1 . . . . . 58 ASP CA . 51659 1 191 . 1 . 1 53 53 ASP CB C 13 39.24 0 . 1 . . . . . 58 ASP CB . 51659 1 192 . 1 . 1 53 53 ASP N N 15 120.51 0.04 . 1 . . . . . 58 ASP N . 51659 1 193 . 1 . 1 54 54 LEU H H 1 8.50 0 . 1 . . . . . 59 LEU H . 51659 1 194 . 1 . 1 54 54 LEU CA C 13 55.14 0 . 1 . . . . . 59 LEU CA . 51659 1 195 . 1 . 1 54 54 LEU CB C 13 39.85 0 . 1 . . . . . 59 LEU CB . 51659 1 196 . 1 . 1 54 54 LEU N N 15 117.76 0.05 . 1 . . . . . 59 LEU N . 51659 1 197 . 1 . 1 55 55 HIS H H 1 8.63 0 . 1 . . . . . 60 HIS H . 51659 1 198 . 1 . 1 55 55 HIS CA C 13 57.95 0 . 1 . . . . . 60 HIS CA . 51659 1 199 . 1 . 1 55 55 HIS CB C 13 29.26 0 . 1 . . . . . 60 HIS CB . 51659 1 200 . 1 . 1 55 55 HIS N N 15 118.51 0.07 . 1 . . . . . 60 HIS N . 51659 1 201 . 1 . 1 56 56 ALA H H 1 8.75 0 . 1 . . . . . 61 ALA H . 51659 1 202 . 1 . 1 56 56 ALA CA C 13 52.25 0 . 1 . . . . . 61 ALA CA . 51659 1 203 . 1 . 1 56 56 ALA CB C 13 15.05 0 . 1 . . . . . 61 ALA CB . 51659 1 204 . 1 . 1 56 56 ALA N N 15 120.29 0.04 . 1 . . . . . 61 ALA N . 51659 1 205 . 1 . 1 57 57 ARG H H 1 7.90 0 . 1 . . . . . 62 ARG H . 51659 1 206 . 1 . 1 57 57 ARG CA C 13 55.91 0 . 1 . . . . . 62 ARG CA . 51659 1 207 . 1 . 1 57 57 ARG CB C 13 28.07 0 . 1 . . . . . 62 ARG CB . 51659 1 208 . 1 . 1 57 57 ARG N N 15 114.66 0.04 . 1 . . . . . 62 ARG N . 51659 1 209 . 1 . 1 58 58 TYR H H 1 8.29 0 . 1 . . . . . 63 TYR H . 51659 1 210 . 1 . 1 58 58 TYR CA C 13 55.85 0 . 1 . . . . . 63 TYR CA . 51659 1 211 . 1 . 1 58 58 TYR CB C 13 37.62 0 . 1 . . . . . 63 TYR CB . 51659 1 212 . 1 . 1 58 58 TYR N N 15 112.67 0.05 . 1 . . . . . 63 TYR N . 51659 1 213 . 1 . 1 59 59 ALA H H 1 8.85 0 . 1 . . . . . 64 ALA H . 51659 1 214 . 1 . 1 59 59 ALA CA C 13 53.60 0 . 1 . . . . . 64 ALA CA . 51659 1 215 . 1 . 1 59 59 ALA CB C 13 13.88 0 . 1 . . . . . 64 ALA CB . 51659 1 216 . 1 . 1 59 59 ALA N N 15 129.56 0.05 . 1 . . . . . 64 ALA N . 51659 1 217 . 1 . 1 60 60 GLU H H 1 8.78 0 . 1 . . . . . 65 GLU H . 51659 1 218 . 1 . 1 60 60 GLU CA C 13 54.56 1.09 . 1 . . . . . 65 GLU CA . 51659 1 219 . 1 . 1 60 60 GLU CB C 13 19.95 6.11 . 1 . . . . . 65 GLU CB . 51659 1 220 . 1 . 1 60 60 GLU N N 15 116.16 0.04 . 1 . . . . . 65 GLU N . 51659 1 221 . 1 . 1 61 61 CYS H H 1 7.47 0.01 . 1 . . . . . 66 CYS H . 51659 1 222 . 1 . 1 61 61 CYS CA C 13 55.72 0 . 1 . . . . . 66 CYS CA . 51659 1 223 . 1 . 1 61 61 CYS CB C 13 24.38 0 . 1 . . . . . 66 CYS CB . 51659 1 224 . 1 . 1 61 61 CYS N N 15 115.34 0.04 . 1 . . . . . 66 CYS N . 51659 1 225 . 1 . 1 62 62 GLY H H 1 7.66 0 . 1 . . . . . 67 GLY H . 51659 1 226 . 1 . 1 62 62 GLY CA C 13 42.75 0 . 1 . . . . . 67 GLY CA . 51659 1 227 . 1 . 1 62 62 GLY N N 15 104.39 0.05 . 1 . . . . . 67 GLY N . 51659 1 228 . 1 . 1 63 63 LEU H H 1 7.59 0 . 1 . . . . . 68 LEU H . 51659 1 229 . 1 . 1 63 63 LEU CA C 13 52.26 0 . 1 . . . . . 68 LEU CA . 51659 1 230 . 1 . 1 63 63 LEU CB C 13 41.73 0 . 1 . . . . . 68 LEU CB . 51659 1 231 . 1 . 1 63 63 LEU N N 15 120.52 0.05 . 1 . . . . . 68 LEU N . 51659 1 232 . 1 . 1 64 64 ARG H H 1 9.56 0 . 1 . . . . . 69 ARG H . 51659 1 233 . 1 . 1 64 64 ARG CA C 13 49.83 0 . 1 . . . . . 69 ARG CA . 51659 1 234 . 1 . 1 64 64 ARG CB C 13 29.41 0 . 1 . . . . . 69 ARG CB . 51659 1 235 . 1 . 1 64 64 ARG N N 15 127.51 0 . 1 . . . . . 69 ARG N . 51659 1 236 . 1 . 1 65 65 ILE H H 1 8.31 0 . 1 . . . . . 70 ILE H . 51659 1 237 . 1 . 1 65 65 ILE CA C 13 57.31 0 . 1 . . . . . 70 ILE CA . 51659 1 238 . 1 . 1 65 65 ILE CB C 13 37.21 0 . 1 . . . . . 70 ILE CB . 51659 1 239 . 1 . 1 65 65 ILE N N 15 119.36 0.04 . 1 . . . . . 70 ILE N . 51659 1 240 . 1 . 1 66 66 LEU H H 1 8.93 0 . 1 . . . . . 71 LEU H . 51659 1 241 . 1 . 1 66 66 LEU CA C 13 52.59 0 . 1 . . . . . 71 LEU CA . 51659 1 242 . 1 . 1 66 66 LEU CB C 13 40.86 0 . 1 . . . . . 71 LEU CB . 51659 1 243 . 1 . 1 66 66 LEU N N 15 128.02 0.04 . 1 . . . . . 71 LEU N . 51659 1 244 . 1 . 1 67 67 ALA H H 1 8.83 0 . 1 . . . . . 72 ALA H . 51659 1 245 . 1 . 1 67 67 ALA CA C 13 47.06 0 . 1 . . . . . 72 ALA CA . 51659 1 246 . 1 . 1 67 67 ALA CB C 13 19.44 0 . 1 . . . . . 72 ALA CB . 51659 1 247 . 1 . 1 67 67 ALA N N 15 124.59 0 . 1 . . . . . 72 ALA N . 51659 1 248 . 1 . 1 68 68 PHE H H 1 9.36 0 . 1 . . . . . 73 PHE H . 51659 1 249 . 1 . 1 68 68 PHE CA C 13 51.77 0 . 1 . . . . . 73 PHE CA . 51659 1 250 . 1 . 1 68 68 PHE CB C 13 37.07 0 . 1 . . . . . 73 PHE CB . 51659 1 251 . 1 . 1 68 68 PHE N N 15 121.81 0.05 . 1 . . . . . 73 PHE N . 51659 1 252 . 1 . 1 71 71 ASN H H 1 9.74 0 . 1 . . . . . 76 ASN H . 51659 1 253 . 1 . 1 71 71 ASN CA C 13 49.61 0 . 1 . . . . . 76 ASN CA . 51659 1 254 . 1 . 1 71 71 ASN CB C 13 37.61 0 . 1 . . . . . 76 ASN CB . 51659 1 255 . 1 . 1 71 71 ASN N N 15 128.02 0.05 . 1 . . . . . 76 ASN N . 51659 1 256 . 1 . 1 72 72 GLN H H 1 7.24 0 . 1 . . . . . 77 GLN H . 51659 1 257 . 1 . 1 72 72 GLN CA C 13 55.21 0 . 1 . . . . . 77 GLN CA . 51659 1 258 . 1 . 1 72 72 GLN CB C 13 27.19 0 . 1 . . . . . 77 GLN CB . 51659 1 259 . 1 . 1 72 72 GLN N N 15 114.56 0.05 . 1 . . . . . 77 GLN N . 51659 1 260 . 1 . 1 73 73 PHE H H 1 8.04 0 . 1 . . . . . 78 PHE H . 51659 1 261 . 1 . 1 73 73 PHE CA C 13 52.13 0 . 1 . . . . . 78 PHE CA . 51659 1 262 . 1 . 1 73 73 PHE CB C 13 31.33 0 . 1 . . . . . 78 PHE CB . 51659 1 263 . 1 . 1 73 73 PHE N N 15 120.34 0.05 . 1 . . . . . 78 PHE N . 51659 1 264 . 1 . 1 74 74 GLY H H 1 8.44 0 . 1 . . . . . 79 GLY H . 51659 1 265 . 1 . 1 74 74 GLY N N 15 109.94 0 . 1 . . . . . 79 GLY N . 51659 1 266 . 1 . 1 75 75 LYS H H 1 7.06 0 . 1 . . . . . 80 LYS H . 51659 1 267 . 1 . 1 75 75 LYS CA C 13 54.23 0 . 1 . . . . . 80 LYS CA . 51659 1 268 . 1 . 1 75 75 LYS CB C 13 26.62 0 . 1 . . . . . 80 LYS CB . 51659 1 269 . 1 . 1 75 75 LYS N N 15 112.57 0.05 . 1 . . . . . 80 LYS N . 51659 1 270 . 1 . 1 76 76 GLN H H 1 6.17 0.01 . 1 . . . . . 81 GLN H . 51659 1 271 . 1 . 1 76 76 GLN CA C 13 52.80 0 . 1 . . . . . 81 GLN CA . 51659 1 272 . 1 . 1 76 76 GLN CB C 13 24.29 0 . 1 . . . . . 81 GLN CB . 51659 1 273 . 1 . 1 76 76 GLN N N 15 113.04 0.06 . 1 . . . . . 81 GLN N . 51659 1 274 . 1 . 1 77 77 GLU H H 1 9.05 0 . 1 . . . . . 82 GLU H . 51659 1 275 . 1 . 1 77 77 GLU CA C 13 49.43 0 . 1 . . . . . 82 GLU CA . 51659 1 276 . 1 . 1 77 77 GLU CB C 13 29.70 0 . 1 . . . . . 82 GLU CB . 51659 1 277 . 1 . 1 77 77 GLU N N 15 121.70 0.05 . 1 . . . . . 82 GLU N . 51659 1 278 . 1 . 1 79 79 GLY H H 1 9.12 0 . 1 . . . . . 84 GLY H . 51659 1 279 . 1 . 1 79 79 GLY N N 15 110.64 0 . 1 . . . . . 84 GLY N . 51659 1 280 . 1 . 1 80 80 SER H H 1 8.64 0 . 1 . . . . . 85 SER H . 51659 1 281 . 1 . 1 80 80 SER CA C 13 54.20 0 . 1 . . . . . 85 SER CA . 51659 1 282 . 1 . 1 80 80 SER CB C 13 62.36 0 . 1 . . . . . 85 SER CB . 51659 1 283 . 1 . 1 80 80 SER N N 15 115.26 0.05 . 1 . . . . . 85 SER N . 51659 1 284 . 1 . 1 81 81 ASN H H 1 8.78 0 . 1 . . . . . 86 ASN H . 51659 1 285 . 1 . 1 81 81 ASN CA C 13 54.20 0 . 1 . . . . . 86 ASN CA . 51659 1 286 . 1 . 1 81 81 ASN CB C 13 34.78 0 . 1 . . . . . 86 ASN CB . 51659 1 287 . 1 . 1 81 81 ASN N N 15 118.74 0.05 . 1 . . . . . 86 ASN N . 51659 1 288 . 1 . 1 82 82 GLU H H 1 8.61 0 . 1 . . . . . 87 GLU H . 51659 1 289 . 1 . 1 82 82 GLU CA C 13 57.63 0 . 1 . . . . . 87 GLU CA . 51659 1 290 . 1 . 1 82 82 GLU CB C 13 25.92 0 . 1 . . . . . 87 GLU CB . 51659 1 291 . 1 . 1 82 82 GLU N N 15 117.91 0.06 . 1 . . . . . 87 GLU N . 51659 1 292 . 1 . 1 83 83 GLU H H 1 7.65 0 . 1 . . . . . 88 GLU H . 51659 1 293 . 1 . 1 83 83 GLU CA C 13 56.26 0 . 1 . . . . . 88 GLU CA . 51659 1 294 . 1 . 1 83 83 GLU CB C 13 26.40 0 . 1 . . . . . 88 GLU CB . 51659 1 295 . 1 . 1 83 83 GLU N N 15 121.31 0.05 . 1 . . . . . 88 GLU N . 51659 1 296 . 1 . 1 84 84 ILE H H 1 8.50 0 . 1 . . . . . 89 ILE H . 51659 1 297 . 1 . 1 84 84 ILE CA C 13 62.18 0 . 1 . . . . . 89 ILE CA . 51659 1 298 . 1 . 1 84 84 ILE CB C 13 35.57 0 . 1 . . . . . 89 ILE CB . 51659 1 299 . 1 . 1 84 84 ILE N N 15 124.40 0.05 . 1 . . . . . 89 ILE N . 51659 1 300 . 1 . 1 85 85 LYS H H 1 8.36 0 . 1 . . . . . 90 LYS H . 51659 1 301 . 1 . 1 85 85 LYS CA C 13 57.66 0 . 1 . . . . . 90 LYS CA . 51659 1 302 . 1 . 1 85 85 LYS CB C 13 29.58 0 . 1 . . . . . 90 LYS CB . 51659 1 303 . 1 . 1 85 85 LYS N N 15 120.98 0.04 . 1 . . . . . 90 LYS N . 51659 1 304 . 1 . 1 86 86 GLU H H 1 7.45 0 . 1 . . . . . 91 GLU H . 51659 1 305 . 1 . 1 86 86 GLU CA C 13 55.83 0 . 1 . . . . . 91 GLU CA . 51659 1 306 . 1 . 1 86 86 GLU CB C 13 26.37 0 . 1 . . . . . 91 GLU CB . 51659 1 307 . 1 . 1 86 86 GLU N N 15 118.50 0.05 . 1 . . . . . 91 GLU N . 51659 1 308 . 1 . 1 87 87 PHE H H 1 8.34 0 . 1 . . . . . 92 PHE H . 51659 1 309 . 1 . 1 87 87 PHE CA C 13 58.81 0 . 1 . . . . . 92 PHE CA . 51659 1 310 . 1 . 1 87 87 PHE CB C 13 36.55 0 . 1 . . . . . 92 PHE CB . 51659 1 311 . 1 . 1 87 87 PHE N N 15 123.80 0.05 . 1 . . . . . 92 PHE N . 51659 1 312 . 1 . 1 88 88 ALA H H 1 8.83 0 . 1 . . . . . 93 ALA H . 51659 1 313 . 1 . 1 88 88 ALA CA C 13 51.95 0 . 1 . . . . . 93 ALA CA . 51659 1 314 . 1 . 1 88 88 ALA CB C 13 13.97 0 . 1 . . . . . 93 ALA CB . 51659 1 315 . 1 . 1 88 88 ALA N N 15 122.44 0.08 . 1 . . . . . 93 ALA N . 51659 1 316 . 1 . 1 89 89 ALA H H 1 7.86 0 . 1 . . . . . 94 ALA H . 51659 1 317 . 1 . 1 89 89 ALA N N 15 121.19 0.05 . 1 . . . . . 94 ALA N . 51659 1 318 . 1 . 1 90 90 GLY H H 1 7.60 0 . 1 . . . . . 95 GLY H . 51659 1 319 . 1 . 1 90 90 GLY CA C 13 43.23 0 . 1 . . . . . 95 GLY CA . 51659 1 320 . 1 . 1 90 90 GLY N N 15 107.40 0.05 . 1 . . . . . 95 GLY N . 51659 1 321 . 1 . 1 91 91 TYR H H 1 7.11 0 . 1 . . . . . 96 TYR H . 51659 1 322 . 1 . 1 91 91 TYR CA C 13 55.97 0 . 1 . . . . . 96 TYR CA . 51659 1 323 . 1 . 1 91 91 TYR CB C 13 36.44 0 . 1 . . . . . 96 TYR CB . 51659 1 324 . 1 . 1 91 91 TYR N N 15 117.45 0.06 . 1 . . . . . 96 TYR N . 51659 1 325 . 1 . 1 92 92 ASN H H 1 8.00 0 . 1 . . . . . 97 ASN H . 51659 1 326 . 1 . 1 92 92 ASN CA C 13 51.04 0 . 1 . . . . . 97 ASN CA . 51659 1 327 . 1 . 1 92 92 ASN CB C 13 33.87 0 . 1 . . . . . 97 ASN CB . 51659 1 328 . 1 . 1 92 92 ASN N N 15 114.09 0.05 . 1 . . . . . 97 ASN N . 51659 1 329 . 1 . 1 93 93 VAL H H 1 6.73 0 . 1 . . . . . 98 VAL H . 51659 1 330 . 1 . 1 93 93 VAL CA C 13 61.54 0 . 1 . . . . . 98 VAL CA . 51659 1 331 . 1 . 1 93 93 VAL CB C 13 29.26 0 . 1 . . . . . 98 VAL CB . 51659 1 332 . 1 . 1 93 93 VAL N N 15 115.27 0.04 . 1 . . . . . 98 VAL N . 51659 1 333 . 1 . 1 94 94 LYS H H 1 9.57 0 . 1 . . . . . 99 LYS H . 51659 1 334 . 1 . 1 94 94 LYS N N 15 126.75 0 . 1 . . . . . 99 LYS N . 51659 1 335 . 1 . 1 95 95 PHE H H 1 6.24 0 . 1 . . . . . 100 PHE H . 51659 1 336 . 1 . 1 95 95 PHE CA C 13 52.43 0 . 1 . . . . . 100 PHE CA . 51659 1 337 . 1 . 1 95 95 PHE CB C 13 34.14 0 . 1 . . . . . 100 PHE CB . 51659 1 338 . 1 . 1 95 95 PHE N N 15 116.73 0.05 . 1 . . . . . 100 PHE N . 51659 1 339 . 1 . 1 96 96 ASP H H 1 8.04 0 . 1 . . . . . 101 ASP H . 51659 1 340 . 1 . 1 96 96 ASP CA C 13 53.38 0 . 1 . . . . . 101 ASP CA . 51659 1 341 . 1 . 1 96 96 ASP CB C 13 39.37 0 . 1 . . . . . 101 ASP CB . 51659 1 342 . 1 . 1 96 96 ASP N N 15 118.27 0.05 . 1 . . . . . 101 ASP N . 51659 1 343 . 1 . 1 97 97 MET H H 1 8.09 0 . 1 . . . . . 102 MET H . 51659 1 344 . 1 . 1 97 97 MET CA C 13 49.54 0 . 1 . . . . . 102 MET CA . 51659 1 345 . 1 . 1 97 97 MET CB C 13 28.79 0 . 1 . . . . . 102 MET CB . 51659 1 346 . 1 . 1 97 97 MET N N 15 121.14 0.06 . 1 . . . . . 102 MET N . 51659 1 347 . 1 . 1 98 98 PHE H H 1 8.41 0 . 1 . . . . . 103 PHE H . 51659 1 348 . 1 . 1 98 98 PHE CA C 13 51.95 0 . 1 . . . . . 103 PHE CA . 51659 1 349 . 1 . 1 98 98 PHE CB C 13 37.89 0 . 1 . . . . . 103 PHE CB . 51659 1 350 . 1 . 1 98 98 PHE N N 15 122.68 0.09 . 1 . . . . . 103 PHE N . 51659 1 351 . 1 . 1 99 99 SER H H 1 7.74 0 . 1 . . . . . 104 SER H . 51659 1 352 . 1 . 1 99 99 SER CA C 13 57.38 0 . 1 . . . . . 104 SER CA . 51659 1 353 . 1 . 1 99 99 SER CB C 13 61.14 0 . 1 . . . . . 104 SER CB . 51659 1 354 . 1 . 1 99 99 SER N N 15 109.72 0.04 . 1 . . . . . 104 SER N . 51659 1 355 . 1 . 1 100 100 LYS H H 1 8.26 0 . 1 . . . . . 105 LYS H . 51659 1 356 . 1 . 1 100 100 LYS CA C 13 54.76 0 . 1 . . . . . 105 LYS CA . 51659 1 357 . 1 . 1 100 100 LYS N N 15 122.40 0.07 . 1 . . . . . 105 LYS N . 51659 1 358 . 1 . 1 101 101 ILE H H 1 8.31 0 . 1 . . . . . 106 ILE H . 51659 1 359 . 1 . 1 101 101 ILE CA C 13 57.16 0 . 1 . . . . . 106 ILE CA . 51659 1 360 . 1 . 1 101 101 ILE CB C 13 41.31 0 . 1 . . . . . 106 ILE CB . 51659 1 361 . 1 . 1 101 101 ILE N N 15 118.43 0.07 . 1 . . . . . 106 ILE N . 51659 1 362 . 1 . 1 102 102 CYS H H 1 8.63 0 . 1 . . . . . 107 CYS H . 51659 1 363 . 1 . 1 102 102 CYS CA C 13 57.37 0 . 1 . . . . . 107 CYS CA . 51659 1 364 . 1 . 1 102 102 CYS CB C 13 25.05 0 . 1 . . . . . 107 CYS CB . 51659 1 365 . 1 . 1 102 102 CYS N N 15 117.00 0.07 . 1 . . . . . 107 CYS N . 51659 1 366 . 1 . 1 103 103 VAL H H 1 8.00 0 . 1 . . . . . 108 VAL H . 51659 1 367 . 1 . 1 103 103 VAL CA C 13 57.71 0 . 1 . . . . . 108 VAL CA . 51659 1 368 . 1 . 1 103 103 VAL CB C 13 29.60 0 . 1 . . . . . 108 VAL CB . 51659 1 369 . 1 . 1 103 103 VAL N N 15 112.97 0.05 . 1 . . . . . 108 VAL N . 51659 1 370 . 1 . 1 104 104 ASN H H 1 8.05 0.01 . 1 . . . . . 109 ASN H . 51659 1 371 . 1 . 1 104 104 ASN CA C 13 47.77 0 . 1 . . . . . 109 ASN CA . 51659 1 372 . 1 . 1 104 104 ASN CB C 13 39.37 0 . 1 . . . . . 109 ASN CB . 51659 1 373 . 1 . 1 104 104 ASN N N 15 118.42 0.04 . 1 . . . . . 109 ASN N . 51659 1 374 . 1 . 1 107 107 ASP H H 1 8.61 0 . 1 . . . . . 112 ASP H . 51659 1 375 . 1 . 1 107 107 ASP CA C 13 50.31 0 . 1 . . . . . 112 ASP CA . 51659 1 376 . 1 . 1 107 107 ASP CB C 13 37.38 0 . 1 . . . . . 112 ASP CB . 51659 1 377 . 1 . 1 107 107 ASP N N 15 117.31 0.01 . 1 . . . . . 112 ASP N . 51659 1 378 . 1 . 1 108 108 ALA H H 1 6.83 0 . 1 . . . . . 113 ALA H . 51659 1 379 . 1 . 1 108 108 ALA CA C 13 48.33 0 . 1 . . . . . 113 ALA CA . 51659 1 380 . 1 . 1 108 108 ALA CB C 13 15.74 0 . 1 . . . . . 113 ALA CB . 51659 1 381 . 1 . 1 108 108 ALA N N 15 120.40 0.05 . 1 . . . . . 113 ALA N . 51659 1 382 . 1 . 1 109 109 HIS H H 1 7.68 0 . 1 . . . . . 114 HIS H . 51659 1 383 . 1 . 1 109 109 HIS CA C 13 53.54 0 . 1 . . . . . 114 HIS CA . 51659 1 384 . 1 . 1 109 109 HIS CB C 13 30.35 0 . 1 . . . . . 114 HIS CB . 51659 1 385 . 1 . 1 109 109 HIS N N 15 122.32 0.03 . 1 . . . . . 114 HIS N . 51659 1 386 . 1 . 1 111 111 LEU H H 1 10.19 0 . 1 . . . . . 116 LEU H . 51659 1 387 . 1 . 1 111 111 LEU CA C 13 54.81 0 . 1 . . . . . 116 LEU CA . 51659 1 388 . 1 . 1 111 111 LEU CB C 13 38.04 0 . 1 . . . . . 116 LEU CB . 51659 1 389 . 1 . 1 111 111 LEU N N 15 119.30 0.06 . 1 . . . . . 116 LEU N . 51659 1 390 . 1 . 1 112 112 TRP H H 1 7.29 0 . 1 . . . . . 117 TRP H . 51659 1 391 . 1 . 1 112 112 TRP CA C 13 58.09 0 . 1 . . . . . 117 TRP CA . 51659 1 392 . 1 . 1 112 112 TRP CB C 13 23.71 0 . 1 . . . . . 117 TRP CB . 51659 1 393 . 1 . 1 112 112 TRP N N 15 118.50 0.05 . 1 . . . . . 117 TRP N . 51659 1 394 . 1 . 1 113 113 LYS H H 1 7.26 0 . 1 . . . . . 118 LYS H . 51659 1 395 . 1 . 1 113 113 LYS CA C 13 57.67 0 . 1 . . . . . 118 LYS CA . 51659 1 396 . 1 . 1 113 113 LYS CB C 13 27.30 0 . 1 . . . . . 118 LYS CB . 51659 1 397 . 1 . 1 113 113 LYS N N 15 117.52 0.07 . 1 . . . . . 118 LYS N . 51659 1 398 . 1 . 1 114 114 TRP H H 1 7.75 0 . 1 . . . . . 119 TRP H . 51659 1 399 . 1 . 1 114 114 TRP CA C 13 59.23 0 . 1 . . . . . 119 TRP CA . 51659 1 400 . 1 . 1 114 114 TRP CB C 13 26.91 0 . 1 . . . . . 119 TRP CB . 51659 1 401 . 1 . 1 114 114 TRP N N 15 116.76 0.05 . 1 . . . . . 119 TRP N . 51659 1 402 . 1 . 1 115 115 MET H H 1 8.60 0 . 1 . . . . . 120 MET H . 51659 1 403 . 1 . 1 115 115 MET CA C 13 57.88 0 . 1 . . . . . 120 MET CA . 51659 1 404 . 1 . 1 115 115 MET CB C 13 29.52 0 . 1 . . . . . 120 MET CB . 51659 1 405 . 1 . 1 115 115 MET N N 15 119.37 0 . 1 . . . . . 120 MET N . 51659 1 406 . 1 . 1 116 116 LYS H H 1 6.74 0 . 1 . . . . . 121 LYS H . 51659 1 407 . 1 . 1 116 116 LYS CA C 13 56.08 0 . 1 . . . . . 121 LYS CA . 51659 1 408 . 1 . 1 116 116 LYS CB C 13 30.12 0 . 1 . . . . . 121 LYS CB . 51659 1 409 . 1 . 1 116 116 LYS N N 15 109.89 0.04 . 1 . . . . . 121 LYS N . 51659 1 410 . 1 . 1 117 117 ILE H H 1 6.70 0 . 1 . . . . . 122 ILE H . 51659 1 411 . 1 . 1 117 117 ILE CA C 13 57.42 0 . 1 . . . . . 122 ILE CA . 51659 1 412 . 1 . 1 117 117 ILE CB C 13 35.60 0 . 1 . . . . . 122 ILE CB . 51659 1 413 . 1 . 1 117 117 ILE N N 15 105.48 0.05 . 1 . . . . . 122 ILE N . 51659 1 414 . 1 . 1 118 118 GLN H H 1 6.98 0 . 1 . . . . . 123 GLN H . 51659 1 415 . 1 . 1 118 118 GLN CA C 13 50.22 0 . 1 . . . . . 123 GLN CA . 51659 1 416 . 1 . 1 118 118 GLN CB C 13 22.89 0 . 1 . . . . . 123 GLN CB . 51659 1 417 . 1 . 1 118 118 GLN N N 15 122.17 0.07 . 1 . . . . . 123 GLN N . 51659 1 418 . 1 . 1 120 120 LYS H H 1 8.24 0 . 1 . . . . . 125 LYS H . 51659 1 419 . 1 . 1 120 120 LYS CA C 13 52.09 0 . 1 . . . . . 125 LYS CA . 51659 1 420 . 1 . 1 120 120 LYS CB C 13 27.50 0 . 1 . . . . . 125 LYS CB . 51659 1 421 . 1 . 1 120 120 LYS N N 15 112.06 0.04 . 1 . . . . . 125 LYS N . 51659 1 422 . 1 . 1 121 121 GLY H H 1 7.87 0 . 1 . . . . . 126 GLY H . 51659 1 423 . 1 . 1 121 121 GLY CA C 13 41.48 0 . 1 . . . . . 126 GLY CA . 51659 1 424 . 1 . 1 121 121 GLY N N 15 106.10 0.05 . 1 . . . . . 126 GLY N . 51659 1 425 . 1 . 1 122 122 LYS H H 1 6.57 0 . 1 . . . . . 127 LYS H . 51659 1 426 . 1 . 1 122 122 LYS CA C 13 53.81 0 . 1 . . . . . 127 LYS CA . 51659 1 427 . 1 . 1 122 122 LYS CB C 13 30.65 0 . 1 . . . . . 127 LYS CB . 51659 1 428 . 1 . 1 122 122 LYS N N 15 119.09 0.05 . 1 . . . . . 127 LYS N . 51659 1 429 . 1 . 1 123 123 GLY H H 1 8.15 0 . 1 . . . . . 128 GLY H . 51659 1 430 . 1 . 1 123 123 GLY CA C 13 40.79 0 . 1 . . . . . 128 GLY CA . 51659 1 431 . 1 . 1 123 123 GLY N N 15 108.78 0.05 . 1 . . . . . 128 GLY N . 51659 1 432 . 1 . 1 125 125 LEU H H 1 8.42 0 . 1 . . . . . 130 LEU H . 51659 1 433 . 1 . 1 125 125 LEU CA C 13 54.25 0 . 1 . . . . . 130 LEU CA . 51659 1 434 . 1 . 1 125 125 LEU CB C 13 37.89 0 . 1 . . . . . 130 LEU CB . 51659 1 435 . 1 . 1 125 125 LEU N N 15 122.78 0.07 . 1 . . . . . 130 LEU N . 51659 1 436 . 1 . 1 126 126 GLY H H 1 7.67 0 . 1 . . . . . 131 GLY H . 51659 1 437 . 1 . 1 126 126 GLY CA C 13 41.60 0 . 1 . . . . . 131 GLY CA . 51659 1 438 . 1 . 1 126 126 GLY N N 15 108.83 0.04 . 1 . . . . . 131 GLY N . 51659 1 439 . 1 . 1 128 128 ALA H H 1 8.12 0 . 1 . . . . . 133 ALA H . 51659 1 440 . 1 . 1 128 128 ALA CA C 13 58.85 0 . 1 . . . . . 133 ALA CA . 51659 1 441 . 1 . 1 128 128 ALA CB C 13 30.42 0 . 1 . . . . . 133 ALA CB . 51659 1 442 . 1 . 1 128 128 ALA N N 15 122.26 0.03 . 1 . . . . . 133 ALA N . 51659 1 443 . 1 . 1 129 129 ILE H H 1 9.10 0.01 . 1 . . . . . 134 ILE H . 51659 1 444 . 1 . 1 129 129 ILE CA C 13 57.07 0 . 1 . . . . . 134 ILE CA . 51659 1 445 . 1 . 1 129 129 ILE CB C 13 31.08 0 . 1 . . . . . 134 ILE CB . 51659 1 446 . 1 . 1 129 129 ILE N N 15 122.13 0.06 . 1 . . . . . 134 ILE N . 51659 1 447 . 1 . 1 130 130 LYS H H 1 9.37 0 . 1 . . . . . 135 LYS H . 51659 1 448 . 1 . 1 130 130 LYS CA C 13 54.16 0 . 1 . . . . . 135 LYS CA . 51659 1 449 . 1 . 1 130 130 LYS CB C 13 30.82 0 . 1 . . . . . 135 LYS CB . 51659 1 450 . 1 . 1 130 130 LYS N N 15 126.29 0.06 . 1 . . . . . 135 LYS N . 51659 1 451 . 1 . 1 131 131 TRP H H 1 6.46 0 . 1 . . . . . 136 TRP H . 51659 1 452 . 1 . 1 131 131 TRP CA C 13 51.83 0 . 1 . . . . . 136 TRP CA . 51659 1 453 . 1 . 1 131 131 TRP CB C 13 28.55 0 . 1 . . . . . 136 TRP CB . 51659 1 454 . 1 . 1 131 131 TRP N N 15 110.58 0.05 . 1 . . . . . 136 TRP N . 51659 1 455 . 1 . 1 133 133 PHE H H 1 7.90 0 . 1 . . . . . 138 PHE H . 51659 1 456 . 1 . 1 133 133 PHE CA C 13 56.59 0 . 1 . . . . . 138 PHE CA . 51659 1 457 . 1 . 1 133 133 PHE CB C 13 31.70 0 . 1 . . . . . 138 PHE CB . 51659 1 458 . 1 . 1 133 133 PHE N N 15 113.40 0.05 . 1 . . . . . 138 PHE N . 51659 1 459 . 1 . 1 135 135 LYS H H 1 9.04 0 . 1 . . . . . 140 LYS H . 51659 1 460 . 1 . 1 135 135 LYS CA C 13 53.13 0 . 1 . . . . . 140 LYS CA . 51659 1 461 . 1 . 1 135 135 LYS CB C 13 31.54 0 . 1 . . . . . 140 LYS CB . 51659 1 462 . 1 . 1 135 135 LYS N N 15 126.55 0.05 . 1 . . . . . 140 LYS N . 51659 1 463 . 1 . 1 136 136 PHE H H 1 9.53 0 . 1 . . . . . 141 PHE H . 51659 1 464 . 1 . 1 136 136 PHE CA C 13 53.84 0 . 1 . . . . . 141 PHE CA . 51659 1 465 . 1 . 1 136 136 PHE CB C 13 39.83 0 . 1 . . . . . 141 PHE CB . 51659 1 466 . 1 . 1 136 136 PHE N N 15 120.38 0.06 . 1 . . . . . 141 PHE N . 51659 1 467 . 1 . 1 137 137 LEU H H 1 8.92 0 . 1 . . . . . 142 LEU H . 51659 1 468 . 1 . 1 137 137 LEU CA C 13 50.66 0 . 1 . . . . . 142 LEU CA . 51659 1 469 . 1 . 1 137 137 LEU CB C 13 42.53 0 . 1 . . . . . 142 LEU CB . 51659 1 470 . 1 . 1 137 137 LEU N N 15 124.56 0.04 . 1 . . . . . 142 LEU N . 51659 1 471 . 1 . 1 138 138 ILE H H 1 9.47 0 . 1 . . . . . 143 ILE H . 51659 1 472 . 1 . 1 138 138 ILE CA C 13 54.90 0 . 1 . . . . . 143 ILE CA . 51659 1 473 . 1 . 1 138 138 ILE CB C 13 36.66 0 . 1 . . . . . 143 ILE CB . 51659 1 474 . 1 . 1 138 138 ILE N N 15 130.72 0.07 . 1 . . . . . 143 ILE N . 51659 1 475 . 1 . 1 139 139 ASP H H 1 8.60 0 . 1 . . . . . 144 ASP H . 51659 1 476 . 1 . 1 139 139 ASP CA C 13 50.10 0 . 1 . . . . . 144 ASP CA . 51659 1 477 . 1 . 1 139 139 ASP CB C 13 38.25 0 . 1 . . . . . 144 ASP CB . 51659 1 478 . 1 . 1 139 139 ASP N N 15 124.25 0.04 . 1 . . . . . 144 ASP N . 51659 1 479 . 1 . 1 140 140 LYS H H 1 8.72 0 . 1 . . . . . 145 LYS H . 51659 1 480 . 1 . 1 140 140 LYS CA C 13 56.59 0 . 1 . . . . . 145 LYS CA . 51659 1 481 . 1 . 1 140 140 LYS CB C 13 30.58 0 . 1 . . . . . 145 LYS CB . 51659 1 482 . 1 . 1 140 140 LYS N N 15 116.08 0.05 . 1 . . . . . 145 LYS N . 51659 1 483 . 1 . 1 141 141 ASN H H 1 8.12 0 . 1 . . . . . 146 ASN H . 51659 1 484 . 1 . 1 141 141 ASN CA C 13 49.76 0 . 1 . . . . . 146 ASN CA . 51659 1 485 . 1 . 1 141 141 ASN CB C 13 36.40 0 . 1 . . . . . 146 ASN CB . 51659 1 486 . 1 . 1 141 141 ASN N N 15 114.31 0.1 . 1 . . . . . 146 ASN N . 51659 1 487 . 1 . 1 142 142 GLY H H 1 8.63 0 . 1 . . . . . 147 GLY H . 51659 1 488 . 1 . 1 142 142 GLY CA C 13 42.77 0 . 1 . . . . . 147 GLY CA . 51659 1 489 . 1 . 1 142 142 GLY N N 15 110.48 0.04 . 1 . . . . . 147 GLY N . 51659 1 490 . 1 . 1 143 143 CYS H H 1 8.49 0.01 . 1 . . . . . 148 CYS H . 51659 1 491 . 1 . 1 143 143 CYS CA C 13 55.61 0 . 1 . . . . . 148 CYS CA . 51659 1 492 . 1 . 1 143 143 CYS CB C 13 25.42 0 . 1 . . . . . 148 CYS CB . 51659 1 493 . 1 . 1 143 143 CYS N N 15 120.16 0.05 . 1 . . . . . 148 CYS N . 51659 1 494 . 1 . 1 144 144 VAL H H 1 8.55 0 . 1 . . . . . 149 VAL H . 51659 1 495 . 1 . 1 144 144 VAL CA C 13 60.61 0 . 1 . . . . . 149 VAL CA . 51659 1 496 . 1 . 1 144 144 VAL CB C 13 28.70 0 . 1 . . . . . 149 VAL CB . 51659 1 497 . 1 . 1 144 144 VAL N N 15 123.42 0.05 . 1 . . . . . 149 VAL N . 51659 1 498 . 1 . 1 145 145 VAL H H 1 9.15 0 . 1 . . . . . 150 VAL H . 51659 1 499 . 1 . 1 145 145 VAL CA C 13 58.74 0 . 1 . . . . . 150 VAL CA . 51659 1 500 . 1 . 1 145 145 VAL CB C 13 30.26 0 . 1 . . . . . 150 VAL CB . 51659 1 501 . 1 . 1 145 145 VAL N N 15 122.22 0.04 . 1 . . . . . 150 VAL N . 51659 1 502 . 1 . 1 146 146 LYS H H 1 7.33 0 . 1 . . . . . 151 LYS H . 51659 1 503 . 1 . 1 146 146 LYS CA C 13 54.46 0 . 1 . . . . . 151 LYS CA . 51659 1 504 . 1 . 1 146 146 LYS CB C 13 33.41 0 . 1 . . . . . 151 LYS CB . 51659 1 505 . 1 . 1 146 146 LYS N N 15 119.56 0.04 . 1 . . . . . 151 LYS N . 51659 1 506 . 1 . 1 147 147 ARG H H 1 7.58 0 . 1 . . . . . 152 ARG H . 51659 1 507 . 1 . 1 147 147 ARG CA C 13 51.18 0 . 1 . . . . . 152 ARG CA . 51659 1 508 . 1 . 1 147 147 ARG CB C 13 30.83 0 . 1 . . . . . 152 ARG CB . 51659 1 509 . 1 . 1 147 147 ARG N N 15 123.38 0.04 . 1 . . . . . 152 ARG N . 51659 1 510 . 1 . 1 148 148 TYR H H 1 9.41 0 . 1 . . . . . 153 TYR H . 51659 1 511 . 1 . 1 148 148 TYR CA C 13 52.78 0 . 1 . . . . . 153 TYR CA . 51659 1 512 . 1 . 1 148 148 TYR CB C 13 36.86 0 . 1 . . . . . 153 TYR CB . 51659 1 513 . 1 . 1 148 148 TYR N N 15 126.04 0.06 . 1 . . . . . 153 TYR N . 51659 1 514 . 1 . 1 149 149 GLY H H 1 9.45 0 . 1 . . . . . 154 GLY H . 51659 1 515 . 1 . 1 149 149 GLY CA C 13 42.65 0 . 1 . . . . . 154 GLY CA . 51659 1 516 . 1 . 1 149 149 GLY N N 15 110.11 0.05 . 1 . . . . . 154 GLY N . 51659 1 517 . 1 . 1 155 155 LEU H H 1 8.45 0 . 1 . . . . . 160 LEU H . 51659 1 518 . 1 . 1 155 155 LEU CA C 13 55.27 0 . 1 . . . . . 160 LEU CA . 51659 1 519 . 1 . 1 155 155 LEU CB C 13 38.06 0 . 1 . . . . . 160 LEU CB . 51659 1 520 . 1 . 1 155 155 LEU N N 15 112.36 0.05 . 1 . . . . . 160 LEU N . 51659 1 521 . 1 . 1 156 156 VAL H H 1 8.28 0 . 1 . . . . . 161 VAL H . 51659 1 522 . 1 . 1 156 156 VAL CA C 13 62.36 0 . 1 . . . . . 161 VAL CA . 51659 1 523 . 1 . 1 156 156 VAL CB C 13 28.58 0 . 1 . . . . . 161 VAL CB . 51659 1 524 . 1 . 1 156 156 VAL N N 15 118.49 0.05 . 1 . . . . . 161 VAL N . 51659 1 525 . 1 . 1 157 157 ILE H H 1 7.79 0 . 1 . . . . . 162 ILE H . 51659 1 526 . 1 . 1 157 157 ILE CA C 13 60.14 0 . 1 . . . . . 162 ILE CA . 51659 1 527 . 1 . 1 157 157 ILE CB C 13 34.69 0 . 1 . . . . . 162 ILE CB . 51659 1 528 . 1 . 1 157 157 ILE N N 15 120.27 0.05 . 1 . . . . . 162 ILE N . 51659 1 529 . 1 . 1 158 158 GLU H H 1 7.32 0 . 1 . . . . . 163 GLU H . 51659 1 530 . 1 . 1 158 158 GLU CA C 13 57.07 0 . 1 . . . . . 163 GLU CA . 51659 1 531 . 1 . 1 158 158 GLU CB C 13 26.91 0 . 1 . . . . . 163 GLU CB . 51659 1 532 . 1 . 1 158 158 GLU N N 15 117.79 0.04 . 1 . . . . . 163 GLU N . 51659 1 533 . 1 . 1 159 159 LYS H H 1 7.33 0 . 1 . . . . . 164 LYS H . 51659 1 534 . 1 . 1 159 159 LYS CA C 13 55.24 0 . 1 . . . . . 164 LYS CA . 51659 1 535 . 1 . 1 159 159 LYS CB C 13 29.03 0 . 1 . . . . . 164 LYS CB . 51659 1 536 . 1 . 1 159 159 LYS N N 15 113.76 0.04 . 1 . . . . . 164 LYS N . 51659 1 537 . 1 . 1 160 160 ASP H H 1 7.59 0 . 1 . . . . . 165 ASP H . 51659 1 538 . 1 . 1 160 160 ASP CA C 13 53.85 1.3 . 1 . . . . . 165 ASP CA . 51659 1 539 . 1 . 1 160 160 ASP CB C 13 39.39 0 . 1 . . . . . 165 ASP CB . 51659 1 540 . 1 . 1 160 160 ASP N N 15 116.10 0.05 . 1 . . . . . 165 ASP N . 51659 1 541 . 1 . 1 161 161 LEU H H 1 7.08 0 . 1 . . . . . 166 LEU H . 51659 1 542 . 1 . 1 161 161 LEU CA C 13 56.21 0 . 1 . . . . . 166 LEU CA . 51659 1 543 . 1 . 1 161 161 LEU CB C 13 36.35 0 . 1 . . . . . 166 LEU CB . 51659 1 544 . 1 . 1 161 161 LEU N N 15 116.87 0.04 . 1 . . . . . 166 LEU N . 51659 1 545 . 1 . 1 163 163 HIS H H 1 7.11 0 . 1 . . . . . 168 HIS H . 51659 1 546 . 1 . 1 163 163 HIS CA C 13 53.66 0 . 1 . . . . . 168 HIS CA . 51659 1 547 . 1 . 1 163 163 HIS CB C 13 26.04 0 . 1 . . . . . 168 HIS CB . 51659 1 548 . 1 . 1 163 163 HIS N N 15 112.14 0.04 . 1 . . . . . 168 HIS N . 51659 1 549 . 1 . 1 164 164 TYR H H 1 7.79 0 . 1 . . . . . 169 TYR H . 51659 1 550 . 1 . 1 164 164 TYR CA C 13 55.98 0 . 1 . . . . . 169 TYR CA . 51659 1 551 . 1 . 1 164 164 TYR CB C 13 37.59 0 . 1 . . . . . 169 TYR CB . 51659 1 552 . 1 . 1 164 164 TYR N N 15 114.93 0.05 . 1 . . . . . 169 TYR N . 51659 1 553 . 1 . 1 165 165 PHE H H 1 6.76 0 . 1 . . . . . 170 PHE H . 51659 1 554 . 1 . 1 165 165 PHE CA C 13 55.78 0 . 1 . . . . . 170 PHE CA . 51659 1 555 . 1 . 1 165 165 PHE CB C 13 36.45 0 . 1 . . . . . 170 PHE CB . 51659 1 556 . 1 . 1 165 165 PHE N N 15 122.11 0.06 . 1 . . . . . 170 PHE N . 51659 1 stop_ save_