data_52110 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52110 _Entry.Title ; Backbone chemical shift assignments for human glutathione peroxidase 4 (GPX4-U46C) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-04 _Entry.Accession_date 2023-09-04 _Entry.Last_release_date 2023-09-04 _Entry.Original_release_date 2023-09-04 _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 Mark Bostock . J. . 0000-0001-6717-5786 52110 2 Andre Mourao . S.D. . 0000-0003-0764-9868 52110 3 Grzegorz Popowicz . M. . 0000-0003-2818-7498 52110 4 Michael Sattler . . . 0000-0002-1594-0527 52110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 482 52110 '15N chemical shifts' 160 52110 '1H chemical shifts' 160 52110 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-12-02 . original BMRB . 52110 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52111 'human glutathione peroxidase 4 (GPX4-U46C), R152H mutant' 52110 BMRB 52112 'human glutathione peroxidase 4 (GPX4-U46C), I129S,L130S mutant' 52110 BMRB 52113 'human glutathione peroxidase 4 (GPX4-U46C), R152K mutant' 52110 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52110 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An ultra-rare variant of GPX4 reveals the structural basis to avert neurodegeneration ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Svenja Lorenz . M. . . 52110 1 2 Adam Wahida . . . . 52110 1 3 Mark Bostock . J. . . 52110 1 4 Andre Mourao . S.D. . . 52110 1 5 Michael Sattler . . . . 52110 1 6 Grzegorz Popowicz . M. . . 52110 1 7 Marcus Conrad . . . . 52110 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52110 _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 19606.61 _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 . . . 52110 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Oxidoreductase 52110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52110 _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 ; GAMCASRDDWRCARSMHEFS AKDIDGHMVNLDKYRGFVCI VTNVASQCGKTEVNYTQLVD LHARYAECGLRILAFPCNQF GKQEPGSNEEIKEFAAGYNV KFDMFSKICVNGDDAHPLWK WMKIQPKGKGILGNAIKWNF TKFLIDKNGCVVKRYGPMEE PLVIEKDLPHYF ; _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 172 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19606.61 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Oxidoreductase 52110 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 -1 GLY . 52110 1 2 0 ALA . 52110 1 3 1 MET . 52110 1 4 2 CYS . 52110 1 5 3 ALA . 52110 1 6 4 SER . 52110 1 7 5 ARG . 52110 1 8 6 ASP . 52110 1 9 7 ASP . 52110 1 10 8 TRP . 52110 1 11 9 ARG . 52110 1 12 10 CYS . 52110 1 13 11 ALA . 52110 1 14 12 ARG . 52110 1 15 13 SER . 52110 1 16 14 MET . 52110 1 17 15 HIS . 52110 1 18 16 GLU . 52110 1 19 17 PHE . 52110 1 20 18 SER . 52110 1 21 19 ALA . 52110 1 22 20 LYS . 52110 1 23 21 ASP . 52110 1 24 22 ILE . 52110 1 25 23 ASP . 52110 1 26 24 GLY . 52110 1 27 25 HIS . 52110 1 28 26 MET . 52110 1 29 27 VAL . 52110 1 30 28 ASN . 52110 1 31 29 LEU . 52110 1 32 30 ASP . 52110 1 33 31 LYS . 52110 1 34 32 TYR . 52110 1 35 33 ARG . 52110 1 36 34 GLY . 52110 1 37 35 PHE . 52110 1 38 36 VAL . 52110 1 39 37 CYS . 52110 1 40 38 ILE . 52110 1 41 39 VAL . 52110 1 42 40 THR . 52110 1 43 41 ASN . 52110 1 44 42 VAL . 52110 1 45 43 ALA . 52110 1 46 44 SER . 52110 1 47 45 GLN . 52110 1 48 46 CYS . 52110 1 49 47 GLY . 52110 1 50 48 LYS . 52110 1 51 49 THR . 52110 1 52 50 GLU . 52110 1 53 51 VAL . 52110 1 54 52 ASN . 52110 1 55 53 TYR . 52110 1 56 54 THR . 52110 1 57 55 GLN . 52110 1 58 56 LEU . 52110 1 59 57 VAL . 52110 1 60 58 ASP . 52110 1 61 59 LEU . 52110 1 62 60 HIS . 52110 1 63 61 ALA . 52110 1 64 62 ARG . 52110 1 65 63 TYR . 52110 1 66 64 ALA . 52110 1 67 65 GLU . 52110 1 68 66 CYS . 52110 1 69 67 GLY . 52110 1 70 68 LEU . 52110 1 71 69 ARG . 52110 1 72 70 ILE . 52110 1 73 71 LEU . 52110 1 74 72 ALA . 52110 1 75 73 PHE . 52110 1 76 74 PRO . 52110 1 77 75 CYS . 52110 1 78 76 ASN . 52110 1 79 77 GLN . 52110 1 80 78 PHE . 52110 1 81 79 GLY . 52110 1 82 80 LYS . 52110 1 83 81 GLN . 52110 1 84 82 GLU . 52110 1 85 83 PRO . 52110 1 86 84 GLY . 52110 1 87 85 SER . 52110 1 88 86 ASN . 52110 1 89 87 GLU . 52110 1 90 88 GLU . 52110 1 91 89 ILE . 52110 1 92 90 LYS . 52110 1 93 91 GLU . 52110 1 94 92 PHE . 52110 1 95 93 ALA . 52110 1 96 94 ALA . 52110 1 97 95 GLY . 52110 1 98 96 TYR . 52110 1 99 97 ASN . 52110 1 100 98 VAL . 52110 1 101 99 LYS . 52110 1 102 100 PHE . 52110 1 103 101 ASP . 52110 1 104 102 MET . 52110 1 105 103 PHE . 52110 1 106 104 SER . 52110 1 107 105 LYS . 52110 1 108 106 ILE . 52110 1 109 107 CYS . 52110 1 110 108 VAL . 52110 1 111 109 ASN . 52110 1 112 110 GLY . 52110 1 113 111 ASP . 52110 1 114 112 ASP . 52110 1 115 113 ALA . 52110 1 116 114 HIS . 52110 1 117 115 PRO . 52110 1 118 116 LEU . 52110 1 119 117 TRP . 52110 1 120 118 LYS . 52110 1 121 119 TRP . 52110 1 122 120 MET . 52110 1 123 121 LYS . 52110 1 124 122 ILE . 52110 1 125 123 GLN . 52110 1 126 124 PRO . 52110 1 127 125 LYS . 52110 1 128 126 GLY . 52110 1 129 127 LYS . 52110 1 130 128 GLY . 52110 1 131 129 ILE . 52110 1 132 130 LEU . 52110 1 133 131 GLY . 52110 1 134 132 ASN . 52110 1 135 133 ALA . 52110 1 136 134 ILE . 52110 1 137 135 LYS . 52110 1 138 136 TRP . 52110 1 139 137 ASN . 52110 1 140 138 PHE . 52110 1 141 139 THR . 52110 1 142 140 LYS . 52110 1 143 141 PHE . 52110 1 144 142 LEU . 52110 1 145 143 ILE . 52110 1 146 144 ASP . 52110 1 147 145 LYS . 52110 1 148 146 ASN . 52110 1 149 147 GLY . 52110 1 150 148 CYS . 52110 1 151 149 VAL . 52110 1 152 150 VAL . 52110 1 153 151 LYS . 52110 1 154 152 ARG . 52110 1 155 153 TYR . 52110 1 156 154 GLY . 52110 1 157 155 PRO . 52110 1 158 156 MET . 52110 1 159 157 GLU . 52110 1 160 158 GLU . 52110 1 161 159 PRO . 52110 1 162 160 LEU . 52110 1 163 161 VAL . 52110 1 164 162 ILE . 52110 1 165 163 GLU . 52110 1 166 164 LYS . 52110 1 167 165 ASP . 52110 1 168 166 LEU . 52110 1 169 167 PRO . 52110 1 170 168 HIS . 52110 1 171 169 TYR . 52110 1 172 170 PHE . 52110 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 52110 1 . ALA 2 2 52110 1 . MET 3 3 52110 1 . CYS 4 4 52110 1 . ALA 5 5 52110 1 . SER 6 6 52110 1 . ARG 7 7 52110 1 . ASP 8 8 52110 1 . ASP 9 9 52110 1 . TRP 10 10 52110 1 . ARG 11 11 52110 1 . CYS 12 12 52110 1 . ALA 13 13 52110 1 . ARG 14 14 52110 1 . SER 15 15 52110 1 . MET 16 16 52110 1 . HIS 17 17 52110 1 . GLU 18 18 52110 1 . PHE 19 19 52110 1 . SER 20 20 52110 1 . ALA 21 21 52110 1 . LYS 22 22 52110 1 . ASP 23 23 52110 1 . ILE 24 24 52110 1 . ASP 25 25 52110 1 . GLY 26 26 52110 1 . HIS 27 27 52110 1 . MET 28 28 52110 1 . VAL 29 29 52110 1 . ASN 30 30 52110 1 . LEU 31 31 52110 1 . ASP 32 32 52110 1 . LYS 33 33 52110 1 . TYR 34 34 52110 1 . ARG 35 35 52110 1 . GLY 36 36 52110 1 . PHE 37 37 52110 1 . VAL 38 38 52110 1 . CYS 39 39 52110 1 . ILE 40 40 52110 1 . VAL 41 41 52110 1 . THR 42 42 52110 1 . ASN 43 43 52110 1 . VAL 44 44 52110 1 . ALA 45 45 52110 1 . SER 46 46 52110 1 . GLN 47 47 52110 1 . CYS 48 48 52110 1 . GLY 49 49 52110 1 . LYS 50 50 52110 1 . THR 51 51 52110 1 . GLU 52 52 52110 1 . VAL 53 53 52110 1 . ASN 54 54 52110 1 . TYR 55 55 52110 1 . THR 56 56 52110 1 . GLN 57 57 52110 1 . LEU 58 58 52110 1 . VAL 59 59 52110 1 . ASP 60 60 52110 1 . LEU 61 61 52110 1 . HIS 62 62 52110 1 . ALA 63 63 52110 1 . ARG 64 64 52110 1 . TYR 65 65 52110 1 . ALA 66 66 52110 1 . GLU 67 67 52110 1 . CYS 68 68 52110 1 . GLY 69 69 52110 1 . LEU 70 70 52110 1 . ARG 71 71 52110 1 . ILE 72 72 52110 1 . LEU 73 73 52110 1 . ALA 74 74 52110 1 . PHE 75 75 52110 1 . PRO 76 76 52110 1 . CYS 77 77 52110 1 . ASN 78 78 52110 1 . GLN 79 79 52110 1 . PHE 80 80 52110 1 . GLY 81 81 52110 1 . LYS 82 82 52110 1 . GLN 83 83 52110 1 . GLU 84 84 52110 1 . PRO 85 85 52110 1 . GLY 86 86 52110 1 . SER 87 87 52110 1 . ASN 88 88 52110 1 . GLU 89 89 52110 1 . GLU 90 90 52110 1 . ILE 91 91 52110 1 . LYS 92 92 52110 1 . GLU 93 93 52110 1 . PHE 94 94 52110 1 . ALA 95 95 52110 1 . ALA 96 96 52110 1 . GLY 97 97 52110 1 . TYR 98 98 52110 1 . ASN 99 99 52110 1 . VAL 100 100 52110 1 . LYS 101 101 52110 1 . PHE 102 102 52110 1 . ASP 103 103 52110 1 . MET 104 104 52110 1 . PHE 105 105 52110 1 . SER 106 106 52110 1 . LYS 107 107 52110 1 . ILE 108 108 52110 1 . CYS 109 109 52110 1 . VAL 110 110 52110 1 . ASN 111 111 52110 1 . GLY 112 112 52110 1 . ASP 113 113 52110 1 . ASP 114 114 52110 1 . ALA 115 115 52110 1 . HIS 116 116 52110 1 . PRO 117 117 52110 1 . LEU 118 118 52110 1 . TRP 119 119 52110 1 . LYS 120 120 52110 1 . TRP 121 121 52110 1 . MET 122 122 52110 1 . LYS 123 123 52110 1 . ILE 124 124 52110 1 . GLN 125 125 52110 1 . PRO 126 126 52110 1 . LYS 127 127 52110 1 . GLY 128 128 52110 1 . LYS 129 129 52110 1 . GLY 130 130 52110 1 . ILE 131 131 52110 1 . LEU 132 132 52110 1 . GLY 133 133 52110 1 . ASN 134 134 52110 1 . ALA 135 135 52110 1 . ILE 136 136 52110 1 . LYS 137 137 52110 1 . TRP 138 138 52110 1 . ASN 139 139 52110 1 . PHE 140 140 52110 1 . THR 141 141 52110 1 . LYS 142 142 52110 1 . PHE 143 143 52110 1 . LEU 144 144 52110 1 . ILE 145 145 52110 1 . ASP 146 146 52110 1 . LYS 147 147 52110 1 . ASN 148 148 52110 1 . GLY 149 149 52110 1 . CYS 150 150 52110 1 . VAL 151 151 52110 1 . VAL 152 152 52110 1 . LYS 153 153 52110 1 . ARG 154 154 52110 1 . TYR 155 155 52110 1 . GLY 156 156 52110 1 . PRO 157 157 52110 1 . MET 158 158 52110 1 . GLU 159 159 52110 1 . GLU 160 160 52110 1 . PRO 161 161 52110 1 . LEU 162 162 52110 1 . VAL 163 163 52110 1 . ILE 164 164 52110 1 . GLU 165 165 52110 1 . LYS 166 166 52110 1 . ASP 167 167 52110 1 . LEU 168 168 52110 1 . PRO 169 169 52110 1 . HIS 170 170 52110 1 . TYR 171 171 52110 1 . PHE 172 172 52110 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 52110 _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 . . . . . . . . . . . . . 52110 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 52110 _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-M11 . . . 52110 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52110 _Sample.ID 1 _Sample.Name 'Sample 1' _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 GPX4 '[U-100% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 52110 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52110 1 3 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 52110 1 4 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 52110 1 5 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 52110 1 6 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 52110 1 7 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 52110 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 52110 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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 pH 6.5 . pH 52110 1 pressure 1 . atm 52110 1 temperature 298 . K 52110 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52110 _Software.ID 1 _Software.Type . _Software.Name AZARA _Software.Version 2.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52110 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52110 _Software.ID 2 _Software.Type . _Software.Name 'Cambridge CS' _Software.Version . _Software.DOI . _Software.Details 'NUS reconstruction' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52110 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52110 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5 pl7' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52110 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52110 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52110 4 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 52110 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52110 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 52110 _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 . . . . . . . . . . . . . . . . . 52110 1 2 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52110 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52110 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52110 1 5 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52110 1 6 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52110 1 7 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52110 1 8 '3D HCC(CO)NH TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52110 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 52110 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_set_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . 52110 1 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . 52110 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 52110 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 52110 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 52110 1 3 '3D HNCA' . . . 52110 1 4 '3D HNCACB' . . . 52110 1 5 '3D HN(CO)CA' . . . 52110 1 6 '3D CBCA(CO)NH' . . . 52110 1 7 '3D HNCO' . . . 52110 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 4 $software_4 . . 52110 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 2 2 ALA C C 13 177.773 0.000 . 1 . . . . . 0 ALA C . 52110 1 2 . 1 . 1 2 2 ALA CA C 13 52.869 0.000 . 1 . . . . . 0 ALA CA . 52110 1 3 . 1 . 1 2 2 ALA CB C 13 19.336 0.000 . 1 . . . . . 0 ALA CB . 52110 1 4 . 1 . 1 3 3 MET H H 1 8.518 0.001 . 1 . . . . . 1 MET H . 52110 1 5 . 1 . 1 3 3 MET C C 13 175.865 0.000 . 1 . . . . . 1 MET C . 52110 1 6 . 1 . 1 3 3 MET CA C 13 55.673 0.007 . 1 . . . . . 1 MET CA . 52110 1 7 . 1 . 1 3 3 MET CB C 13 32.324 0.004 . 1 . . . . . 1 MET CB . 52110 1 8 . 1 . 1 3 3 MET N N 15 118.705 0.014 . 1 . . . . . 1 MET N . 52110 1 9 . 1 . 1 4 4 CYS H H 1 8.281 0.001 . 1 . . . . . 2 CYS H . 52110 1 10 . 1 . 1 4 4 CYS C C 13 174.349 0.000 . 1 . . . . . 2 CYS C . 52110 1 11 . 1 . 1 4 4 CYS CA C 13 58.405 0.001 . 1 . . . . . 2 CYS CA . 52110 1 12 . 1 . 1 4 4 CYS CB C 13 27.915 0.006 . 1 . . . . . 2 CYS CB . 52110 1 13 . 1 . 1 4 4 CYS N N 15 120.497 0.024 . 1 . . . . . 2 CYS N . 52110 1 14 . 1 . 1 5 5 ALA H H 1 8.617 0.001 . 1 . . . . . 3 ALA H . 52110 1 15 . 1 . 1 5 5 ALA C C 13 177.914 0.000 . 1 . . . . . 3 ALA C . 52110 1 16 . 1 . 1 5 5 ALA CA C 13 53.188 0.016 . 1 . . . . . 3 ALA CA . 52110 1 17 . 1 . 1 5 5 ALA CB C 13 19.347 0.033 . 1 . . . . . 3 ALA CB . 52110 1 18 . 1 . 1 5 5 ALA N N 15 127.530 0.018 . 1 . . . . . 3 ALA N . 52110 1 19 . 1 . 1 6 6 SER H H 1 8.321 0.002 . 1 . . . . . 4 SER H . 52110 1 20 . 1 . 1 6 6 SER C C 13 174.721 0.000 . 1 . . . . . 4 SER C . 52110 1 21 . 1 . 1 6 6 SER CA C 13 58.543 0.011 . 1 . . . . . 4 SER CA . 52110 1 22 . 1 . 1 6 6 SER CB C 13 63.814 0.001 . 1 . . . . . 4 SER CB . 52110 1 23 . 1 . 1 6 6 SER N N 15 114.378 0.014 . 1 . . . . . 4 SER N . 52110 1 24 . 1 . 1 7 7 ARG H H 1 8.169 0.002 . 1 . . . . . 5 ARG H . 52110 1 25 . 1 . 1 7 7 ARG C C 13 176.097 0.000 . 1 . . . . . 5 ARG C . 52110 1 26 . 1 . 1 7 7 ARG CA C 13 56.317 0.012 . 1 . . . . . 5 ARG CA . 52110 1 27 . 1 . 1 7 7 ARG CB C 13 31.051 0.087 . 1 . . . . . 5 ARG CB . 52110 1 28 . 1 . 1 7 7 ARG N N 15 121.692 0.039 . 1 . . . . . 5 ARG N . 52110 1 29 . 1 . 1 8 8 ASP H H 1 8.280 0.001 . 1 . . . . . 6 ASP H . 52110 1 30 . 1 . 1 8 8 ASP C C 13 176.282 0.000 . 1 . . . . . 6 ASP C . 52110 1 31 . 1 . 1 8 8 ASP CA C 13 54.711 0.011 . 1 . . . . . 6 ASP CA . 52110 1 32 . 1 . 1 8 8 ASP CB C 13 41.026 0.010 . 1 . . . . . 6 ASP CB . 52110 1 33 . 1 . 1 8 8 ASP N N 15 119.604 0.026 . 1 . . . . . 6 ASP N . 52110 1 34 . 1 . 1 9 9 ASP H H 1 8.037 0.001 . 1 . . . . . 7 ASP H . 52110 1 35 . 1 . 1 9 9 ASP C C 13 177.068 0.000 . 1 . . . . . 7 ASP C . 52110 1 36 . 1 . 1 9 9 ASP CA C 13 54.839 0.018 . 1 . . . . . 7 ASP CA . 52110 1 37 . 1 . 1 9 9 ASP CB C 13 40.759 0.068 . 1 . . . . . 7 ASP CB . 52110 1 38 . 1 . 1 9 9 ASP N N 15 120.634 0.017 . 1 . . . . . 7 ASP N . 52110 1 39 . 1 . 1 10 10 TRP H H 1 7.691 0.002 . 1 . . . . . 8 TRP H . 52110 1 40 . 1 . 1 10 10 TRP HE1 H 1 10.352 0.000 . 1 . . . . . 8 TRP HE1 . 52110 1 41 . 1 . 1 10 10 TRP C C 13 176.767 0.000 . 1 . . . . . 8 TRP C . 52110 1 42 . 1 . 1 10 10 TRP CA C 13 58.382 0.005 . 1 . . . . . 8 TRP CA . 52110 1 43 . 1 . 1 10 10 TRP CB C 13 28.979 0.014 . 1 . . . . . 8 TRP CB . 52110 1 44 . 1 . 1 10 10 TRP N N 15 122.543 0.046 . 1 . . . . . 8 TRP N . 52110 1 45 . 1 . 1 10 10 TRP NE1 N 15 130.301 0.000 . 1 . . . . . 8 TRP NE1 . 52110 1 46 . 1 . 1 11 11 ARG H H 1 6.965 0.002 . 1 . . . . . 9 ARG H . 52110 1 47 . 1 . 1 11 11 ARG C C 13 178.085 0.000 . 1 . . . . . 9 ARG C . 52110 1 48 . 1 . 1 11 11 ARG CA C 13 59.030 0.002 . 1 . . . . . 9 ARG CA . 52110 1 49 . 1 . 1 11 11 ARG CB C 13 29.720 0.064 . 1 . . . . . 9 ARG CB . 52110 1 50 . 1 . 1 11 11 ARG N N 15 119.246 0.015 . 1 . . . . . 9 ARG N . 52110 1 51 . 1 . 1 12 12 CYS H H 1 7.554 0.001 . 1 . . . . . 10 CYS H . 52110 1 52 . 1 . 1 12 12 CYS C C 13 174.737 0.000 . 1 . . . . . 10 CYS C . 52110 1 53 . 1 . 1 12 12 CYS CA C 13 58.035 0.008 . 1 . . . . . 10 CYS CA . 52110 1 54 . 1 . 1 12 12 CYS CB C 13 28.290 0.041 . 1 . . . . . 10 CYS CB . 52110 1 55 . 1 . 1 12 12 CYS N N 15 113.507 0.019 . 1 . . . . . 10 CYS N . 52110 1 56 . 1 . 1 13 13 ALA H H 1 7.312 0.001 . 1 . . . . . 11 ALA H . 52110 1 57 . 1 . 1 13 13 ALA C C 13 178.661 0.000 . 1 . . . . . 11 ALA C . 52110 1 58 . 1 . 1 13 13 ALA CA C 13 53.108 0.007 . 1 . . . . . 11 ALA CA . 52110 1 59 . 1 . 1 13 13 ALA CB C 13 19.678 0.038 . 1 . . . . . 11 ALA CB . 52110 1 60 . 1 . 1 13 13 ALA N N 15 123.526 0.014 . 1 . . . . . 11 ALA N . 52110 1 61 . 1 . 1 14 14 ARG H H 1 9.338 0.002 . 1 . . . . . 12 ARG H . 52110 1 62 . 1 . 1 14 14 ARG C C 13 176.190 0.000 . 1 . . . . . 12 ARG C . 52110 1 63 . 1 . 1 14 14 ARG CA C 13 55.613 0.010 . 1 . . . . . 12 ARG CA . 52110 1 64 . 1 . 1 14 14 ARG CB C 13 31.776 0.032 . 1 . . . . . 12 ARG CB . 52110 1 65 . 1 . 1 14 14 ARG N N 15 120.908 0.022 . 1 . . . . . 12 ARG N . 52110 1 66 . 1 . 1 15 15 SER H H 1 7.013 0.001 . 1 . . . . . 13 SER H . 52110 1 67 . 1 . 1 15 15 SER C C 13 173.219 0.000 . 1 . . . . . 13 SER C . 52110 1 68 . 1 . 1 15 15 SER CA C 13 56.847 0.006 . 1 . . . . . 13 SER CA . 52110 1 69 . 1 . 1 15 15 SER CB C 13 65.605 0.023 . 1 . . . . . 13 SER CB . 52110 1 70 . 1 . 1 15 15 SER N N 15 112.166 0.009 . 1 . . . . . 13 SER N . 52110 1 71 . 1 . 1 16 16 MET H H 1 9.410 0.003 . 1 . . . . . 14 MET H . 52110 1 72 . 1 . 1 16 16 MET C C 13 175.339 0.000 . 1 . . . . . 14 MET C . 52110 1 73 . 1 . 1 16 16 MET CA C 13 58.038 0.019 . 1 . . . . . 14 MET CA . 52110 1 74 . 1 . 1 16 16 MET CB C 13 34.411 0.028 . 1 . . . . . 14 MET CB . 52110 1 75 . 1 . 1 16 16 MET N N 15 126.084 0.011 . 1 . . . . . 14 MET N . 52110 1 76 . 1 . 1 17 17 HIS H H 1 7.602 0.002 . 1 . . . . . 15 HIS H . 52110 1 77 . 1 . 1 17 17 HIS C C 13 174.906 0.000 . 1 . . . . . 15 HIS C . 52110 1 78 . 1 . 1 17 17 HIS CA C 13 55.548 0.002 . 1 . . . . . 15 HIS CA . 52110 1 79 . 1 . 1 17 17 HIS CB C 13 31.847 0.047 . 1 . . . . . 15 HIS CB . 52110 1 80 . 1 . 1 17 17 HIS N N 15 113.210 0.031 . 1 . . . . . 15 HIS N . 52110 1 81 . 1 . 1 18 18 GLU H H 1 7.015 0.002 . 1 . . . . . 16 GLU H . 52110 1 82 . 1 . 1 18 18 GLU C C 13 175.461 0.000 . 1 . . . . . 16 GLU C . 52110 1 83 . 1 . 1 18 18 GLU CA C 13 56.856 0.000 . 1 . . . . . 16 GLU CA . 52110 1 84 . 1 . 1 18 18 GLU CB C 13 29.902 0.071 . 1 . . . . . 16 GLU CB . 52110 1 85 . 1 . 1 18 18 GLU N N 15 115.490 0.022 . 1 . . . . . 16 GLU N . 52110 1 86 . 1 . 1 19 19 PHE H H 1 7.570 0.002 . 1 . . . . . 17 PHE H . 52110 1 87 . 1 . 1 19 19 PHE C C 13 174.062 0.000 . 1 . . . . . 17 PHE C . 52110 1 88 . 1 . 1 19 19 PHE CA C 13 58.280 0.009 . 1 . . . . . 17 PHE CA . 52110 1 89 . 1 . 1 19 19 PHE CB C 13 42.433 0.041 . 1 . . . . . 17 PHE CB . 52110 1 90 . 1 . 1 19 19 PHE N N 15 117.070 0.013 . 1 . . . . . 17 PHE N . 52110 1 91 . 1 . 1 20 20 SER H H 1 8.905 0.003 . 1 . . . . . 18 SER H . 52110 1 92 . 1 . 1 20 20 SER C C 13 172.744 0.000 . 1 . . . . . 18 SER C . 52110 1 93 . 1 . 1 20 20 SER CA C 13 57.693 0.022 . 1 . . . . . 18 SER CA . 52110 1 94 . 1 . 1 20 20 SER CB C 13 67.108 0.044 . 1 . . . . . 18 SER CB . 52110 1 95 . 1 . 1 20 20 SER N N 15 114.572 0.025 . 1 . . . . . 18 SER N . 52110 1 96 . 1 . 1 21 21 ALA H H 1 9.285 0.001 . 1 . . . . . 19 ALA H . 52110 1 97 . 1 . 1 21 21 ALA C C 13 175.960 0.000 . 1 . . . . . 19 ALA C . 52110 1 98 . 1 . 1 21 21 ALA CA C 13 51.792 0.004 . 1 . . . . . 19 ALA CA . 52110 1 99 . 1 . 1 21 21 ALA CB C 13 22.975 0.039 . 1 . . . . . 19 ALA CB . 52110 1 100 . 1 . 1 21 21 ALA N N 15 121.397 0.007 . 1 . . . . . 19 ALA N . 52110 1 101 . 1 . 1 22 22 LYS H H 1 9.106 0.003 . 1 . . . . . 20 LYS H . 52110 1 102 . 1 . 1 22 22 LYS C C 13 178.087 0.000 . 1 . . . . . 20 LYS C . 52110 1 103 . 1 . 1 22 22 LYS CA C 13 56.455 0.017 . 1 . . . . . 20 LYS CA . 52110 1 104 . 1 . 1 22 22 LYS CB C 13 33.521 0.075 . 1 . . . . . 20 LYS CB . 52110 1 105 . 1 . 1 22 22 LYS N N 15 121.927 0.047 . 1 . . . . . 20 LYS N . 52110 1 106 . 1 . 1 23 23 ASP H H 1 9.840 0.003 . 1 . . . . . 21 ASP H . 52110 1 107 . 1 . 1 23 23 ASP C C 13 177.757 0.000 . 1 . . . . . 21 ASP C . 52110 1 108 . 1 . 1 23 23 ASP CA C 13 53.833 0.015 . 1 . . . . . 21 ASP CA . 52110 1 109 . 1 . 1 23 23 ASP CB C 13 40.212 0.048 . 1 . . . . . 21 ASP CB . 52110 1 110 . 1 . 1 23 23 ASP N N 15 128.155 0.045 . 1 . . . . . 21 ASP N . 52110 1 111 . 1 . 1 24 24 ILE H H 1 7.591 0.003 . 1 . . . . . 22 ILE H . 52110 1 112 . 1 . 1 24 24 ILE C C 13 173.908 0.000 . 1 . . . . . 22 ILE C . 52110 1 113 . 1 . 1 24 24 ILE CA C 13 64.179 0.001 . 1 . . . . . 22 ILE CA . 52110 1 114 . 1 . 1 24 24 ILE CB C 13 38.673 0.076 . 1 . . . . . 22 ILE CB . 52110 1 115 . 1 . 1 24 24 ILE N N 15 120.904 0.013 . 1 . . . . . 22 ILE N . 52110 1 116 . 1 . 1 25 25 ASP H H 1 7.573 0.002 . 1 . . . . . 23 ASP H . 52110 1 117 . 1 . 1 25 25 ASP C C 13 175.878 0.000 . 1 . . . . . 23 ASP C . 52110 1 118 . 1 . 1 25 25 ASP CA C 13 54.330 0.003 . 1 . . . . . 23 ASP CA . 52110 1 119 . 1 . 1 25 25 ASP CB C 13 42.185 0.034 . 1 . . . . . 23 ASP CB . 52110 1 120 . 1 . 1 25 25 ASP N N 15 120.039 0.047 . 1 . . . . . 23 ASP N . 52110 1 121 . 1 . 1 26 26 GLY H H 1 8.131 0.001 . 1 . . . . . 24 GLY H . 52110 1 122 . 1 . 1 26 26 GLY C C 13 174.052 0.000 . 1 . . . . . 24 GLY C . 52110 1 123 . 1 . 1 26 26 GLY CA C 13 45.395 0.008 . 1 . . . . . 24 GLY CA . 52110 1 124 . 1 . 1 26 26 GLY N N 15 107.779 0.017 . 1 . . . . . 24 GLY N . 52110 1 125 . 1 . 1 27 27 HIS H H 1 8.510 0.002 . 1 . . . . . 25 HIS H . 52110 1 126 . 1 . 1 27 27 HIS C C 13 175.049 0.000 . 1 . . . . . 25 HIS C . 52110 1 127 . 1 . 1 27 27 HIS CA C 13 54.468 0.003 . 1 . . . . . 25 HIS CA . 52110 1 128 . 1 . 1 27 27 HIS CB C 13 29.195 0.010 . 1 . . . . . 25 HIS CB . 52110 1 129 . 1 . 1 27 27 HIS N N 15 121.539 0.009 . 1 . . . . . 25 HIS N . 52110 1 130 . 1 . 1 28 28 MET H H 1 9.100 0.003 . 1 . . . . . 26 MET H . 52110 1 131 . 1 . 1 28 28 MET C C 13 175.592 0.000 . 1 . . . . . 26 MET C . 52110 1 132 . 1 . 1 28 28 MET CA C 13 55.767 0.024 . 1 . . . . . 26 MET CA . 52110 1 133 . 1 . 1 28 28 MET CB C 13 30.646 0.101 . 1 . . . . . 26 MET CB . 52110 1 134 . 1 . 1 28 28 MET N N 15 124.999 0.024 . 1 . . . . . 26 MET N . 52110 1 135 . 1 . 1 29 29 VAL H H 1 9.100 0.002 . 1 . . . . . 27 VAL H . 52110 1 136 . 1 . 1 29 29 VAL C C 13 175.177 0.000 . 1 . . . . . 27 VAL C . 52110 1 137 . 1 . 1 29 29 VAL CA C 13 61.704 0.003 . 1 . . . . . 27 VAL CA . 52110 1 138 . 1 . 1 29 29 VAL CB C 13 34.717 0.013 . 1 . . . . . 27 VAL CB . 52110 1 139 . 1 . 1 29 29 VAL N N 15 129.339 0.024 . 1 . . . . . 27 VAL N . 52110 1 140 . 1 . 1 30 30 ASN H H 1 8.711 0.001 . 1 . . . . . 28 ASN H . 52110 1 141 . 1 . 1 30 30 ASN C C 13 176.895 0.000 . 1 . . . . . 28 ASN C . 52110 1 142 . 1 . 1 30 30 ASN CA C 13 52.959 0.019 . 1 . . . . . 28 ASN CA . 52110 1 143 . 1 . 1 30 30 ASN CB C 13 38.282 0.064 . 1 . . . . . 28 ASN CB . 52110 1 144 . 1 . 1 30 30 ASN N N 15 125.806 0.021 . 1 . . . . . 28 ASN N . 52110 1 145 . 1 . 1 31 31 LEU H H 1 9.046 0.002 . 1 . . . . . 29 LEU H . 52110 1 146 . 1 . 1 31 31 LEU C C 13 176.967 0.000 . 1 . . . . . 29 LEU C . 52110 1 147 . 1 . 1 31 31 LEU CA C 13 57.183 0.009 . 1 . . . . . 29 LEU CA . 52110 1 148 . 1 . 1 31 31 LEU CB C 13 38.613 0.029 . 1 . . . . . 29 LEU CB . 52110 1 149 . 1 . 1 31 31 LEU N N 15 123.688 0.049 . 1 . . . . . 29 LEU N . 52110 1 150 . 1 . 1 32 32 ASP H H 1 8.507 0.001 . 1 . . . . . 30 ASP H . 52110 1 151 . 1 . 1 32 32 ASP C C 13 178.539 0.000 . 1 . . . . . 30 ASP C . 52110 1 152 . 1 . 1 32 32 ASP CA C 13 56.440 0.006 . 1 . . . . . 30 ASP CA . 52110 1 153 . 1 . 1 32 32 ASP CB C 13 38.824 0.041 . 1 . . . . . 30 ASP CB . 52110 1 154 . 1 . 1 32 32 ASP N N 15 121.181 0.014 . 1 . . . . . 30 ASP N . 52110 1 155 . 1 . 1 33 33 LYS H H 1 7.797 0.001 . 1 . . . . . 31 LYS H . 52110 1 156 . 1 . 1 33 33 LYS C C 13 176.914 0.000 . 1 . . . . . 31 LYS C . 52110 1 157 . 1 . 1 33 33 LYS CA C 13 58.126 0.004 . 1 . . . . . 31 LYS CA . 52110 1 158 . 1 . 1 33 33 LYS CB C 13 31.247 0.025 . 1 . . . . . 31 LYS CB . 52110 1 159 . 1 . 1 33 33 LYS N N 15 120.556 0.022 . 1 . . . . . 31 LYS N . 52110 1 160 . 1 . 1 34 34 TYR H H 1 7.645 0.002 . 1 . . . . . 32 TYR H . 52110 1 161 . 1 . 1 34 34 TYR C C 13 174.624 0.000 . 1 . . . . . 32 TYR C . 52110 1 162 . 1 . 1 34 34 TYR CA C 13 59.518 0.014 . 1 . . . . . 32 TYR CA . 52110 1 163 . 1 . 1 34 34 TYR CB C 13 38.031 0.001 . 1 . . . . . 32 TYR CB . 52110 1 164 . 1 . 1 34 34 TYR N N 15 118.049 0.019 . 1 . . . . . 32 TYR N . 52110 1 165 . 1 . 1 35 35 ARG H H 1 7.217 0.002 . 1 . . . . . 33 ARG H . 52110 1 166 . 1 . 1 35 35 ARG C C 13 176.676 0.000 . 1 . . . . . 33 ARG C . 52110 1 167 . 1 . 1 35 35 ARG CA C 13 58.712 0.017 . 1 . . . . . 33 ARG CA . 52110 1 168 . 1 . 1 35 35 ARG CB C 13 29.238 0.019 . 1 . . . . . 33 ARG CB . 52110 1 169 . 1 . 1 35 35 ARG N N 15 123.609 0.032 . 1 . . . . . 33 ARG N . 52110 1 170 . 1 . 1 36 36 GLY H H 1 8.746 0.002 . 1 . . . . . 34 GLY H . 52110 1 171 . 1 . 1 36 36 GLY C C 13 172.356 0.000 . 1 . . . . . 34 GLY C . 52110 1 172 . 1 . 1 36 36 GLY CA C 13 45.054 0.009 . 1 . . . . . 34 GLY CA . 52110 1 173 . 1 . 1 36 36 GLY N N 15 113.343 0.014 . 1 . . . . . 34 GLY N . 52110 1 174 . 1 . 1 37 37 PHE H H 1 8.334 0.003 . 1 . . . . . 35 PHE H . 52110 1 175 . 1 . 1 37 37 PHE C C 13 174.106 0.000 . 1 . . . . . 35 PHE C . 52110 1 176 . 1 . 1 37 37 PHE CA C 13 57.219 0.004 . 1 . . . . . 35 PHE CA . 52110 1 177 . 1 . 1 37 37 PHE CB C 13 39.906 0.033 . 1 . . . . . 35 PHE CB . 52110 1 178 . 1 . 1 37 37 PHE N N 15 119.572 0.024 . 1 . . . . . 35 PHE N . 52110 1 179 . 1 . 1 38 38 VAL H H 1 8.193 0.001 . 1 . . . . . 36 VAL H . 52110 1 180 . 1 . 1 38 38 VAL C C 13 175.804 0.000 . 1 . . . . . 36 VAL C . 52110 1 181 . 1 . 1 38 38 VAL CA C 13 61.781 0.011 . 1 . . . . . 36 VAL CA . 52110 1 182 . 1 . 1 38 38 VAL CB C 13 33.469 0.088 . 1 . . . . . 36 VAL CB . 52110 1 183 . 1 . 1 38 38 VAL N N 15 122.508 0.049 . 1 . . . . . 36 VAL N . 52110 1 184 . 1 . 1 39 39 CYS H H 1 9.004 0.001 . 1 . . . . . 37 CYS H . 52110 1 185 . 1 . 1 39 39 CYS C C 13 174.444 0.000 . 1 . . . . . 37 CYS C . 52110 1 186 . 1 . 1 39 39 CYS CA C 13 56.102 0.003 . 1 . . . . . 37 CYS CA . 52110 1 187 . 1 . 1 39 39 CYS CB C 13 31.132 0.056 . 1 . . . . . 37 CYS CB . 52110 1 188 . 1 . 1 39 39 CYS N N 15 121.128 0.027 . 1 . . . . . 37 CYS N . 52110 1 189 . 1 . 1 40 40 ILE H H 1 8.435 0.005 . 1 . . . . . 38 ILE H . 52110 1 190 . 1 . 1 40 40 ILE C C 13 174.256 0.000 . 1 . . . . . 38 ILE C . 52110 1 191 . 1 . 1 40 40 ILE CA C 13 60.078 0.019 . 1 . . . . . 38 ILE CA . 52110 1 192 . 1 . 1 40 40 ILE CB C 13 40.123 0.004 . 1 . . . . . 38 ILE CB . 52110 1 193 . 1 . 1 40 40 ILE N N 15 121.744 0.014 . 1 . . . . . 38 ILE N . 52110 1 194 . 1 . 1 41 41 VAL H H 1 9.314 0.002 . 1 . . . . . 39 VAL H . 52110 1 195 . 1 . 1 41 41 VAL C C 13 175.602 0.000 . 1 . . . . . 39 VAL C . 52110 1 196 . 1 . 1 41 41 VAL CA C 13 60.961 0.002 . 1 . . . . . 39 VAL CA . 52110 1 197 . 1 . 1 41 41 VAL CB C 13 33.500 0.037 . 1 . . . . . 39 VAL CB . 52110 1 198 . 1 . 1 41 41 VAL N N 15 128.126 0.033 . 1 . . . . . 39 VAL N . 52110 1 199 . 1 . 1 42 42 THR H H 1 9.050 0.001 . 1 . . . . . 40 THR H . 52110 1 200 . 1 . 1 42 42 THR C C 13 170.906 0.000 . 1 . . . . . 40 THR C . 52110 1 201 . 1 . 1 42 42 THR CA C 13 59.051 0.017 . 1 . . . . . 40 THR CA . 52110 1 202 . 1 . 1 42 42 THR CB C 13 71.435 0.045 . 1 . . . . . 40 THR CB . 52110 1 203 . 1 . 1 42 42 THR N N 15 120.788 0.017 . 1 . . . . . 40 THR N . 52110 1 204 . 1 . 1 43 43 ASN H H 1 8.845 0.003 . 1 . . . . . 41 ASN H . 52110 1 205 . 1 . 1 43 43 ASN C C 13 174.702 0.000 . 1 . . . . . 41 ASN C . 52110 1 206 . 1 . 1 43 43 ASN CA C 13 50.937 0.002 . 1 . . . . . 41 ASN CA . 52110 1 207 . 1 . 1 43 43 ASN CB C 13 36.599 0.010 . 1 . . . . . 41 ASN CB . 52110 1 208 . 1 . 1 43 43 ASN N N 15 125.898 0.018 . 1 . . . . . 41 ASN N . 52110 1 209 . 1 . 1 44 44 VAL H H 1 8.139 0.003 . 1 . . . . . 42 VAL H . 52110 1 210 . 1 . 1 44 44 VAL C C 13 173.756 0.000 . 1 . . . . . 42 VAL C . 52110 1 211 . 1 . 1 44 44 VAL CA C 13 58.124 0.012 . 1 . . . . . 42 VAL CA . 52110 1 212 . 1 . 1 44 44 VAL CB C 13 34.642 0.008 . 1 . . . . . 42 VAL CB . 52110 1 213 . 1 . 1 44 44 VAL N N 15 113.305 0.024 . 1 . . . . . 42 VAL N . 52110 1 214 . 1 . 1 45 45 ALA H H 1 6.358 0.003 . 1 . . . . . 43 ALA H . 52110 1 215 . 1 . 1 45 45 ALA C C 13 178.233 0.000 . 1 . . . . . 43 ALA C . 52110 1 216 . 1 . 1 45 45 ALA CA C 13 52.396 0.005 . 1 . . . . . 43 ALA CA . 52110 1 217 . 1 . 1 45 45 ALA CB C 13 22.151 0.040 . 1 . . . . . 43 ALA CB . 52110 1 218 . 1 . 1 45 45 ALA N N 15 119.569 0.057 . 1 . . . . . 43 ALA N . 52110 1 219 . 1 . 1 46 46 SER H H 1 7.955 0.002 . 1 . . . . . 44 SER H . 52110 1 220 . 1 . 1 46 46 SER C C 13 174.010 0.000 . 1 . . . . . 44 SER C . 52110 1 221 . 1 . 1 46 46 SER CA C 13 61.725 0.026 . 1 . . . . . 44 SER CA . 52110 1 222 . 1 . 1 46 46 SER CB C 13 63.577 0.030 . 1 . . . . . 44 SER CB . 52110 1 223 . 1 . 1 46 46 SER N N 15 118.962 0.019 . 1 . . . . . 44 SER N . 52110 1 224 . 1 . 1 47 47 GLN H H 1 8.401 0.001 . 1 . . . . . 45 GLN H . 52110 1 225 . 1 . 1 47 47 GLN C C 13 173.965 0.000 . 1 . . . . . 45 GLN C . 52110 1 226 . 1 . 1 47 47 GLN CA C 13 54.011 0.002 . 1 . . . . . 45 GLN CA . 52110 1 227 . 1 . 1 47 47 GLN CB C 13 27.492 0.012 . 1 . . . . . 45 GLN CB . 52110 1 228 . 1 . 1 47 47 GLN N N 15 118.943 0.017 . 1 . . . . . 45 GLN N . 52110 1 229 . 1 . 1 48 48 CYS H H 1 7.706 0.002 . 1 . . . . . 46 CYS H . 52110 1 230 . 1 . 1 48 48 CYS CA C 13 57.556 0.000 . 1 . . . . . 46 CYS CA . 52110 1 231 . 1 . 1 48 48 CYS CB C 13 30.365 0.000 . 1 . . . . . 46 CYS CB . 52110 1 232 . 1 . 1 48 48 CYS N N 15 120.351 0.047 . 1 . . . . . 46 CYS N . 52110 1 233 . 1 . 1 50 50 LYS C C 13 177.386 0.000 . 1 . . . . . 48 LYS C . 52110 1 234 . 1 . 1 50 50 LYS CA C 13 54.052 0.000 . 1 . . . . . 48 LYS CA . 52110 1 235 . 1 . 1 50 50 LYS CB C 13 31.464 0.000 . 1 . . . . . 48 LYS CB . 52110 1 236 . 1 . 1 51 51 THR H H 1 8.228 0.002 . 1 . . . . . 49 THR H . 52110 1 237 . 1 . 1 51 51 THR C C 13 174.830 0.000 . 1 . . . . . 49 THR C . 52110 1 238 . 1 . 1 51 51 THR CA C 13 69.274 0.018 . 1 . . . . . 49 THR CA . 52110 1 239 . 1 . 1 51 51 THR CB C 13 69.871 0.000 . 1 . . . . . 49 THR CB . 52110 1 240 . 1 . 1 51 51 THR N N 15 123.010 0.017 . 1 . . . . . 49 THR N . 52110 1 241 . 1 . 1 52 52 GLU H H 1 8.850 0.002 . 1 . . . . . 50 GLU H . 52110 1 242 . 1 . 1 52 52 GLU C C 13 179.841 0.000 . 1 . . . . . 50 GLU C . 52110 1 243 . 1 . 1 52 52 GLU CA C 13 60.689 0.005 . 1 . . . . . 50 GLU CA . 52110 1 244 . 1 . 1 52 52 GLU CB C 13 29.261 0.010 . 1 . . . . . 50 GLU CB . 52110 1 245 . 1 . 1 52 52 GLU N N 15 121.738 0.027 . 1 . . . . . 50 GLU N . 52110 1 246 . 1 . 1 53 53 VAL H H 1 8.508 0.001 . 1 . . . . . 51 VAL H . 52110 1 247 . 1 . 1 53 53 VAL C C 13 176.329 0.000 . 1 . . . . . 51 VAL C . 52110 1 248 . 1 . 1 53 53 VAL CA C 13 65.475 0.004 . 1 . . . . . 51 VAL CA . 52110 1 249 . 1 . 1 53 53 VAL CB C 13 31.285 0.010 . 1 . . . . . 51 VAL CB . 52110 1 250 . 1 . 1 53 53 VAL N N 15 120.320 0.022 . 1 . . . . . 51 VAL N . 52110 1 251 . 1 . 1 54 54 ASN H H 1 7.322 0.001 . 1 . . . . . 52 ASN H . 52110 1 252 . 1 . 1 54 54 ASN C C 13 177.268 0.000 . 1 . . . . . 52 ASN C . 52110 1 253 . 1 . 1 54 54 ASN CA C 13 57.811 0.000 . 1 . . . . . 52 ASN CA . 52110 1 254 . 1 . 1 54 54 ASN CB C 13 40.422 0.050 . 1 . . . . . 52 ASN CB . 52110 1 255 . 1 . 1 54 54 ASN N N 15 116.478 0.028 . 1 . . . . . 52 ASN N . 52110 1 256 . 1 . 1 55 55 TYR H H 1 8.574 0.003 . 1 . . . . . 53 TYR H . 52110 1 257 . 1 . 1 55 55 TYR C C 13 178.675 0.000 . 1 . . . . . 53 TYR C . 52110 1 258 . 1 . 1 55 55 TYR CA C 13 65.690 0.017 . 1 . . . . . 53 TYR CA . 52110 1 259 . 1 . 1 55 55 TYR CB C 13 37.459 0.014 . 1 . . . . . 53 TYR CB . 52110 1 260 . 1 . 1 55 55 TYR N N 15 116.493 0.020 . 1 . . . . . 53 TYR N . 52110 1 261 . 1 . 1 56 56 THR H H 1 8.072 0.003 . 1 . . . . . 54 THR H . 52110 1 262 . 1 . 1 56 56 THR CA C 13 66.598 0.002 . 1 . . . . . 54 THR CA . 52110 1 263 . 1 . 1 56 56 THR CB C 13 69.170 0.069 . 1 . . . . . 54 THR CB . 52110 1 264 . 1 . 1 56 56 THR N N 15 108.659 0.061 . 1 . . . . . 54 THR N . 52110 1 265 . 1 . 1 57 57 GLN H H 1 7.795 0.002 . 1 . . . . . 55 GLN H . 52110 1 266 . 1 . 1 57 57 GLN C C 13 178.915 0.000 . 1 . . . . . 55 GLN C . 52110 1 267 . 1 . 1 57 57 GLN CA C 13 59.538 0.010 . 1 . . . . . 55 GLN CA . 52110 1 268 . 1 . 1 57 57 GLN CB C 13 28.657 0.001 . 1 . . . . . 55 GLN CB . 52110 1 269 . 1 . 1 57 57 GLN N N 15 119.825 0.015 . 1 . . . . . 55 GLN N . 52110 1 270 . 1 . 1 58 58 LEU H H 1 8.606 0.002 . 1 . . . . . 56 LEU H . 52110 1 271 . 1 . 1 58 58 LEU C C 13 178.477 0.000 . 1 . . . . . 56 LEU C . 52110 1 272 . 1 . 1 58 58 LEU CA C 13 58.836 0.027 . 1 . . . . . 56 LEU CA . 52110 1 273 . 1 . 1 58 58 LEU CB C 13 41.540 0.034 . 1 . . . . . 56 LEU CB . 52110 1 274 . 1 . 1 58 58 LEU N N 15 120.412 0.011 . 1 . . . . . 56 LEU N . 52110 1 275 . 1 . 1 59 59 VAL H H 1 8.422 0.002 . 1 . . . . . 57 VAL H . 52110 1 276 . 1 . 1 59 59 VAL C C 13 178.543 0.000 . 1 . . . . . 57 VAL C . 52110 1 277 . 1 . 1 59 59 VAL CA C 13 67.512 0.020 . 1 . . . . . 57 VAL CA . 52110 1 278 . 1 . 1 59 59 VAL CB C 13 32.283 0.071 . 1 . . . . . 57 VAL CB . 52110 1 279 . 1 . 1 59 59 VAL N N 15 119.532 0.004 . 1 . . . . . 57 VAL N . 52110 1 280 . 1 . 1 60 60 ASP H H 1 7.753 0.002 . 1 . . . . . 58 ASP H . 52110 1 281 . 1 . 1 60 60 ASP C C 13 177.818 0.000 . 1 . . . . . 58 ASP C . 52110 1 282 . 1 . 1 60 60 ASP CA C 13 57.759 0.006 . 1 . . . . . 58 ASP CA . 52110 1 283 . 1 . 1 60 60 ASP CB C 13 42.198 0.016 . 1 . . . . . 58 ASP CB . 52110 1 284 . 1 . 1 60 60 ASP N N 15 120.796 0.025 . 1 . . . . . 58 ASP N . 52110 1 285 . 1 . 1 61 61 LEU H H 1 8.574 0.001 . 1 . . . . . 59 LEU H . 52110 1 286 . 1 . 1 61 61 LEU C C 13 179.161 0.000 . 1 . . . . . 59 LEU C . 52110 1 287 . 1 . 1 61 61 LEU CA C 13 58.161 0.050 . 1 . . . . . 59 LEU CA . 52110 1 288 . 1 . 1 61 61 LEU CB C 13 42.840 0.018 . 1 . . . . . 59 LEU CB . 52110 1 289 . 1 . 1 61 61 LEU N N 15 118.070 0.014 . 1 . . . . . 59 LEU N . 52110 1 290 . 1 . 1 62 62 HIS H H 1 8.700 0.001 . 1 . . . . . 60 HIS H . 52110 1 291 . 1 . 1 62 62 HIS C C 13 177.253 0.000 . 1 . . . . . 60 HIS C . 52110 1 292 . 1 . 1 62 62 HIS CA C 13 61.026 0.016 . 1 . . . . . 60 HIS CA . 52110 1 293 . 1 . 1 62 62 HIS CB C 13 32.301 0.006 . 1 . . . . . 60 HIS CB . 52110 1 294 . 1 . 1 62 62 HIS N N 15 118.824 0.047 . 1 . . . . . 60 HIS N . 52110 1 295 . 1 . 1 63 63 ALA H H 1 8.819 0.001 . 1 . . . . . 61 ALA H . 52110 1 296 . 1 . 1 63 63 ALA C C 13 181.441 0.000 . 1 . . . . . 61 ALA C . 52110 1 297 . 1 . 1 63 63 ALA CA C 13 55.210 0.012 . 1 . . . . . 61 ALA CA . 52110 1 298 . 1 . 1 63 63 ALA CB C 13 17.986 0.043 . 1 . . . . . 61 ALA CB . 52110 1 299 . 1 . 1 63 63 ALA N N 15 120.584 0.018 . 1 . . . . . 61 ALA N . 52110 1 300 . 1 . 1 64 64 ARG H H 1 7.971 0.002 . 1 . . . . . 62 ARG H . 52110 1 301 . 1 . 1 64 64 ARG C C 13 178.305 0.000 . 1 . . . . . 62 ARG C . 52110 1 302 . 1 . 1 64 64 ARG CA C 13 58.922 0.007 . 1 . . . . . 62 ARG CA . 52110 1 303 . 1 . 1 64 64 ARG CB C 13 31.006 0.026 . 1 . . . . . 62 ARG CB . 52110 1 304 . 1 . 1 64 64 ARG N N 15 114.968 0.012 . 1 . . . . . 62 ARG N . 52110 1 305 . 1 . 1 65 65 TYR H H 1 8.365 0.002 . 1 . . . . . 63 TYR H . 52110 1 306 . 1 . 1 65 65 TYR C C 13 177.764 0.000 . 1 . . . . . 63 TYR C . 52110 1 307 . 1 . 1 65 65 TYR CA C 13 58.843 0.011 . 1 . . . . . 63 TYR CA . 52110 1 308 . 1 . 1 65 65 TYR CB C 13 40.608 0.011 . 1 . . . . . 63 TYR CB . 52110 1 309 . 1 . 1 65 65 TYR N N 15 112.969 0.020 . 1 . . . . . 63 TYR N . 52110 1 310 . 1 . 1 66 66 ALA H H 1 8.918 0.001 . 1 . . . . . 64 ALA H . 52110 1 311 . 1 . 1 66 66 ALA C C 13 182.945 0.000 . 1 . . . . . 64 ALA C . 52110 1 312 . 1 . 1 66 66 ALA CA C 13 56.587 0.000 . 1 . . . . . 64 ALA CA . 52110 1 313 . 1 . 1 66 66 ALA CB C 13 16.780 0.033 . 1 . . . . . 64 ALA CB . 52110 1 314 . 1 . 1 66 66 ALA N N 15 129.862 0.030 . 1 . . . . . 64 ALA N . 52110 1 315 . 1 . 1 67 67 GLU H H 1 8.844 0.001 . 1 . . . . . 65 GLU H . 52110 1 316 . 1 . 1 67 67 GLU C C 13 177.306 0.000 . 1 . . . . . 65 GLU C . 52110 1 317 . 1 . 1 67 67 GLU CA C 13 58.632 0.008 . 1 . . . . . 65 GLU CA . 52110 1 318 . 1 . 1 67 67 GLU CB C 13 29.075 0.007 . 1 . . . . . 65 GLU CB . 52110 1 319 . 1 . 1 67 67 GLU N N 15 116.438 0.012 . 1 . . . . . 65 GLU N . 52110 1 320 . 1 . 1 68 68 CYS H H 1 7.534 0.002 . 1 . . . . . 66 CYS H . 52110 1 321 . 1 . 1 68 68 CYS C C 13 173.765 0.000 . 1 . . . . . 66 CYS C . 52110 1 322 . 1 . 1 68 68 CYS CA C 13 58.726 0.006 . 1 . . . . . 66 CYS CA . 52110 1 323 . 1 . 1 68 68 CYS CB C 13 27.442 0.044 . 1 . . . . . 66 CYS CB . 52110 1 324 . 1 . 1 68 68 CYS N N 15 115.690 0.021 . 1 . . . . . 66 CYS N . 52110 1 325 . 1 . 1 69 69 GLY H H 1 7.729 0.002 . 1 . . . . . 67 GLY H . 52110 1 326 . 1 . 1 69 69 GLY C C 13 172.945 0.000 . 1 . . . . . 67 GLY C . 52110 1 327 . 1 . 1 69 69 GLY CA C 13 45.751 0.002 . 1 . . . . . 67 GLY CA . 52110 1 328 . 1 . 1 69 69 GLY N N 15 104.728 0.010 . 1 . . . . . 67 GLY N . 52110 1 329 . 1 . 1 70 70 LEU H H 1 7.665 0.002 . 1 . . . . . 68 LEU H . 52110 1 330 . 1 . 1 70 70 LEU C C 13 176.921 0.000 . 1 . . . . . 68 LEU C . 52110 1 331 . 1 . 1 70 70 LEU CA C 13 55.236 0.001 . 1 . . . . . 68 LEU CA . 52110 1 332 . 1 . 1 70 70 LEU CB C 13 44.720 0.000 . 1 . . . . . 68 LEU CB . 52110 1 333 . 1 . 1 70 70 LEU N N 15 120.795 0.021 . 1 . . . . . 68 LEU N . 52110 1 334 . 1 . 1 71 71 ARG H H 1 9.628 0.003 . 1 . . . . . 69 ARG H . 52110 1 335 . 1 . 1 71 71 ARG C C 13 174.710 0.000 . 1 . . . . . 69 ARG C . 52110 1 336 . 1 . 1 71 71 ARG CA C 13 52.867 0.004 . 1 . . . . . 69 ARG CA . 52110 1 337 . 1 . 1 71 71 ARG N N 15 127.802 0.016 . 1 . . . . . 69 ARG N . 52110 1 338 . 1 . 1 72 72 ILE H H 1 8.383 0.001 . 1 . . . . . 70 ILE H . 52110 1 339 . 1 . 1 72 72 ILE C C 13 172.624 0.000 . 1 . . . . . 70 ILE C . 52110 1 340 . 1 . 1 72 72 ILE CA C 13 60.283 0.012 . 1 . . . . . 70 ILE CA . 52110 1 341 . 1 . 1 72 72 ILE CB C 13 40.233 0.027 . 1 . . . . . 70 ILE CB . 52110 1 342 . 1 . 1 72 72 ILE N N 15 119.642 0.030 . 1 . . . . . 70 ILE N . 52110 1 343 . 1 . 1 73 73 LEU H H 1 8.998 0.002 . 1 . . . . . 71 LEU H . 52110 1 344 . 1 . 1 73 73 LEU C C 13 173.987 0.000 . 1 . . . . . 71 LEU C . 52110 1 345 . 1 . 1 73 73 LEU CA C 13 55.560 0.004 . 1 . . . . . 71 LEU CA . 52110 1 346 . 1 . 1 73 73 LEU CB C 13 43.915 0.000 . 1 . . . . . 71 LEU CB . 52110 1 347 . 1 . 1 73 73 LEU N N 15 128.366 0.031 . 1 . . . . . 71 LEU N . 52110 1 348 . 1 . 1 74 74 ALA H H 1 8.886 0.005 . 1 . . . . . 72 ALA H . 52110 1 349 . 1 . 1 74 74 ALA C C 13 175.124 0.000 . 1 . . . . . 72 ALA C . 52110 1 350 . 1 . 1 74 74 ALA CA C 13 50.048 0.011 . 1 . . . . . 72 ALA CA . 52110 1 351 . 1 . 1 74 74 ALA CB C 13 22.417 0.002 . 1 . . . . . 72 ALA CB . 52110 1 352 . 1 . 1 74 74 ALA N N 15 124.830 0.011 . 1 . . . . . 72 ALA N . 52110 1 353 . 1 . 1 75 75 PHE H H 1 9.432 0.002 . 1 . . . . . 73 PHE H . 52110 1 354 . 1 . 1 75 75 PHE CA C 13 54.793 0.000 . 1 . . . . . 73 PHE CA . 52110 1 355 . 1 . 1 75 75 PHE CB C 13 40.126 0.000 . 1 . . . . . 73 PHE CB . 52110 1 356 . 1 . 1 75 75 PHE N N 15 122.123 0.031 . 1 . . . . . 73 PHE N . 52110 1 357 . 1 . 1 76 76 PRO C C 13 175.867 0.000 . 1 . . . . . 74 PRO C . 52110 1 358 . 1 . 1 76 76 PRO CA C 13 62.707 0.000 . 1 . . . . . 74 PRO CA . 52110 1 359 . 1 . 1 76 76 PRO CB C 13 31.781 0.000 . 1 . . . . . 74 PRO CB . 52110 1 360 . 1 . 1 77 77 CYS H H 1 7.992 0.004 . 1 . . . . . 75 CYS H . 52110 1 361 . 1 . 1 77 77 CYS C C 13 172.943 0.000 . 1 . . . . . 75 CYS C . 52110 1 362 . 1 . 1 77 77 CYS CA C 13 59.473 0.017 . 1 . . . . . 75 CYS CA . 52110 1 363 . 1 . 1 77 77 CYS CB C 13 28.171 0.003 . 1 . . . . . 75 CYS CB . 52110 1 364 . 1 . 1 77 77 CYS N N 15 120.102 0.042 . 1 . . . . . 75 CYS N . 52110 1 365 . 1 . 1 78 78 ASN H H 1 9.810 0.002 . 1 . . . . . 76 ASN H . 52110 1 366 . 1 . 1 78 78 ASN C C 13 176.080 0.000 . 1 . . . . . 76 ASN C . 52110 1 367 . 1 . 1 78 78 ASN CA C 13 52.625 0.027 . 1 . . . . . 76 ASN CA . 52110 1 368 . 1 . 1 78 78 ASN CB C 13 40.648 0.003 . 1 . . . . . 76 ASN CB . 52110 1 369 . 1 . 1 78 78 ASN N N 15 128.294 0.061 . 1 . . . . . 76 ASN N . 52110 1 370 . 1 . 1 79 79 GLN H H 1 7.313 0.002 . 1 . . . . . 77 GLN H . 52110 1 371 . 1 . 1 79 79 GLN C C 13 173.977 0.000 . 1 . . . . . 77 GLN C . 52110 1 372 . 1 . 1 79 79 GLN CA C 13 58.200 0.022 . 1 . . . . . 77 GLN CA . 52110 1 373 . 1 . 1 79 79 GLN CB C 13 30.174 0.013 . 1 . . . . . 77 GLN CB . 52110 1 374 . 1 . 1 79 79 GLN N N 15 114.845 0.013 . 1 . . . . . 77 GLN N . 52110 1 375 . 1 . 1 80 80 PHE H H 1 8.092 0.002 . 1 . . . . . 78 PHE H . 52110 1 376 . 1 . 1 80 80 PHE C C 13 173.279 0.000 . 1 . . . . . 78 PHE C . 52110 1 377 . 1 . 1 80 80 PHE CA C 13 56.005 0.010 . 1 . . . . . 78 PHE CA . 52110 1 378 . 1 . 1 80 80 PHE CB C 13 34.637 0.029 . 1 . . . . . 78 PHE CB . 52110 1 379 . 1 . 1 80 80 PHE N N 15 120.501 0.049 . 1 . . . . . 78 PHE N . 52110 1 380 . 1 . 1 81 81 GLY H H 1 8.534 0.003 . 1 . . . . . 79 GLY H . 52110 1 381 . 1 . 1 81 81 GLY C C 13 174.441 0.000 . 1 . . . . . 79 GLY C . 52110 1 382 . 1 . 1 81 81 GLY CA C 13 45.784 0.014 . 1 . . . . . 79 GLY CA . 52110 1 383 . 1 . 1 81 81 GLY N N 15 110.324 0.009 . 1 . . . . . 79 GLY N . 52110 1 384 . 1 . 1 82 82 LYS H H 1 7.126 0.001 . 1 . . . . . 80 LYS H . 52110 1 385 . 1 . 1 82 82 LYS C C 13 176.859 0.000 . 1 . . . . . 80 LYS C . 52110 1 386 . 1 . 1 82 82 LYS CA C 13 57.262 0.015 . 1 . . . . . 80 LYS CA . 52110 1 387 . 1 . 1 82 82 LYS CB C 13 29.671 0.031 . 1 . . . . . 80 LYS CB . 52110 1 388 . 1 . 1 82 82 LYS N N 15 112.931 0.018 . 1 . . . . . 80 LYS N . 52110 1 389 . 1 . 1 83 83 GLN H H 1 6.238 0.003 . 1 . . . . . 81 GLN H . 52110 1 390 . 1 . 1 83 83 GLN C C 13 174.290 0.000 . 1 . . . . . 81 GLN C . 52110 1 391 . 1 . 1 83 83 GLN CA C 13 55.816 0.009 . 1 . . . . . 81 GLN CA . 52110 1 392 . 1 . 1 83 83 GLN CB C 13 27.527 0.040 . 1 . . . . . 81 GLN CB . 52110 1 393 . 1 . 1 83 83 GLN N N 15 113.323 0.014 . 1 . . . . . 81 GLN N . 52110 1 394 . 1 . 1 84 84 GLU H H 1 9.122 0.001 . 1 . . . . . 82 GLU H . 52110 1 395 . 1 . 1 84 84 GLU CA C 13 52.382 0.000 . 1 . . . . . 82 GLU CA . 52110 1 396 . 1 . 1 84 84 GLU N N 15 122.096 0.016 . 1 . . . . . 82 GLU N . 52110 1 397 . 1 . 1 85 85 PRO C C 13 178.117 0.000 . 1 . . . . . 83 PRO C . 52110 1 398 . 1 . 1 85 85 PRO CA C 13 64.276 0.000 . 1 . . . . . 83 PRO CA . 52110 1 399 . 1 . 1 85 85 PRO CB C 13 32.797 0.000 . 1 . . . . . 83 PRO CB . 52110 1 400 . 1 . 1 86 86 GLY H H 1 9.166 0.001 . 1 . . . . . 84 GLY H . 52110 1 401 . 1 . 1 86 86 GLY C C 13 173.153 0.000 . 1 . . . . . 84 GLY C . 52110 1 402 . 1 . 1 86 86 GLY CA C 13 44.915 0.007 . 1 . . . . . 84 GLY CA . 52110 1 403 . 1 . 1 86 86 GLY N N 15 110.847 0.020 . 1 . . . . . 84 GLY N . 52110 1 404 . 1 . 1 87 87 SER H H 1 8.690 0.001 . 1 . . . . . 85 SER H . 52110 1 405 . 1 . 1 87 87 SER C C 13 174.927 0.000 . 1 . . . . . 85 SER C . 52110 1 406 . 1 . 1 87 87 SER CA C 13 57.129 0.006 . 1 . . . . . 85 SER CA . 52110 1 407 . 1 . 1 87 87 SER CB C 13 65.469 0.060 . 1 . . . . . 85 SER CB . 52110 1 408 . 1 . 1 87 87 SER N N 15 115.472 0.012 . 1 . . . . . 85 SER N . 52110 1 409 . 1 . 1 88 88 ASN H H 1 8.855 0.002 . 1 . . . . . 86 ASN H . 52110 1 410 . 1 . 1 88 88 ASN C C 13 176.967 0.000 . 1 . . . . . 86 ASN C . 52110 1 411 . 1 . 1 88 88 ASN CA C 13 57.205 0.004 . 1 . . . . . 86 ASN CA . 52110 1 412 . 1 . 1 88 88 ASN CB C 13 37.766 0.011 . 1 . . . . . 86 ASN CB . 52110 1 413 . 1 . 1 88 88 ASN N N 15 119.053 0.059 . 1 . . . . . 86 ASN N . 52110 1 414 . 1 . 1 89 89 GLU H H 1 8.640 0.002 . 1 . . . . . 87 GLU H . 52110 1 415 . 1 . 1 89 89 GLU C C 13 179.467 0.000 . 1 . . . . . 87 GLU C . 52110 1 416 . 1 . 1 89 89 GLU CA C 13 60.565 0.022 . 1 . . . . . 87 GLU CA . 52110 1 417 . 1 . 1 89 89 GLU CB C 13 29.004 0.001 . 1 . . . . . 87 GLU CB . 52110 1 418 . 1 . 1 89 89 GLU N N 15 118.233 0.015 . 1 . . . . . 87 GLU N . 52110 1 419 . 1 . 1 90 90 GLU H H 1 7.717 0.002 . 1 . . . . . 88 GLU H . 52110 1 420 . 1 . 1 90 90 GLU C C 13 179.831 0.000 . 1 . . . . . 88 GLU C . 52110 1 421 . 1 . 1 90 90 GLU CA C 13 59.286 0.005 . 1 . . . . . 88 GLU CA . 52110 1 422 . 1 . 1 90 90 GLU CB C 13 29.454 0.010 . 1 . . . . . 88 GLU CB . 52110 1 423 . 1 . 1 90 90 GLU N N 15 121.600 0.021 . 1 . . . . . 88 GLU N . 52110 1 424 . 1 . 1 91 91 ILE H H 1 8.576 0.001 . 1 . . . . . 89 ILE H . 52110 1 425 . 1 . 1 91 91 ILE C C 13 177.512 0.000 . 1 . . . . . 89 ILE C . 52110 1 426 . 1 . 1 91 91 ILE CA C 13 65.182 0.011 . 1 . . . . . 89 ILE CA . 52110 1 427 . 1 . 1 91 91 ILE CB C 13 38.485 0.030 . 1 . . . . . 89 ILE CB . 52110 1 428 . 1 . 1 91 91 ILE N N 15 124.733 0.030 . 1 . . . . . 89 ILE N . 52110 1 429 . 1 . 1 92 92 LYS H H 1 8.431 0.003 . 1 . . . . . 90 LYS H . 52110 1 430 . 1 . 1 92 92 LYS C C 13 179.474 0.000 . 1 . . . . . 90 LYS C . 52110 1 431 . 1 . 1 92 92 LYS CA C 13 60.749 0.001 . 1 . . . . . 90 LYS CA . 52110 1 432 . 1 . 1 92 92 LYS CB C 13 32.657 0.062 . 1 . . . . . 90 LYS CB . 52110 1 433 . 1 . 1 92 92 LYS N N 15 121.295 0.016 . 1 . . . . . 90 LYS N . 52110 1 434 . 1 . 1 93 93 GLU H H 1 7.519 0.002 . 1 . . . . . 91 GLU H . 52110 1 435 . 1 . 1 93 93 GLU C C 13 178.589 0.000 . 1 . . . . . 91 GLU C . 52110 1 436 . 1 . 1 93 93 GLU CA C 13 58.831 0.009 . 1 . . . . . 91 GLU CA . 52110 1 437 . 1 . 1 93 93 GLU CB C 13 29.375 0.020 . 1 . . . . . 91 GLU CB . 52110 1 438 . 1 . 1 93 93 GLU N N 15 118.778 0.035 . 1 . . . . . 91 GLU N . 52110 1 439 . 1 . 1 94 94 PHE H H 1 8.413 0.002 . 1 . . . . . 92 PHE H . 52110 1 440 . 1 . 1 94 94 PHE C C 13 179.038 0.000 . 1 . . . . . 92 PHE C . 52110 1 441 . 1 . 1 94 94 PHE CA C 13 61.765 0.013 . 1 . . . . . 92 PHE CA . 52110 1 442 . 1 . 1 94 94 PHE CB C 13 39.552 0.018 . 1 . . . . . 92 PHE CB . 52110 1 443 . 1 . 1 94 94 PHE N N 15 124.154 0.032 . 1 . . . . . 92 PHE N . 52110 1 444 . 1 . 1 95 95 ALA H H 1 8.898 0.001 . 1 . . . . . 93 ALA H . 52110 1 445 . 1 . 1 95 95 ALA C C 13 180.137 0.000 . 1 . . . . . 93 ALA C . 52110 1 446 . 1 . 1 95 95 ALA CA C 13 54.922 0.007 . 1 . . . . . 93 ALA CA . 52110 1 447 . 1 . 1 95 95 ALA CB C 13 16.941 0.038 . 1 . . . . . 93 ALA CB . 52110 1 448 . 1 . 1 95 95 ALA N N 15 122.740 0.017 . 1 . . . . . 93 ALA N . 52110 1 449 . 1 . 1 96 96 ALA H H 1 7.926 0.001 . 1 . . . . . 94 ALA H . 52110 1 450 . 1 . 1 96 96 ALA C C 13 182.262 0.000 . 1 . . . . . 94 ALA C . 52110 1 451 . 1 . 1 96 96 ALA CA C 13 54.909 0.013 . 1 . . . . . 94 ALA CA . 52110 1 452 . 1 . 1 96 96 ALA CB C 13 17.263 0.015 . 1 . . . . . 94 ALA CB . 52110 1 453 . 1 . 1 96 96 ALA N N 15 121.477 0.020 . 1 . . . . . 94 ALA N . 52110 1 454 . 1 . 1 97 97 GLY H H 1 7.670 0.002 . 1 . . . . . 95 GLY H . 52110 1 455 . 1 . 1 97 97 GLY C C 13 174.759 0.000 . 1 . . . . . 95 GLY C . 52110 1 456 . 1 . 1 97 97 GLY CA C 13 46.279 0.002 . 1 . . . . . 95 GLY CA . 52110 1 457 . 1 . 1 97 97 GLY N N 15 107.722 0.012 . 1 . . . . . 95 GLY N . 52110 1 458 . 1 . 1 98 98 TYR H H 1 7.180 0.002 . 1 . . . . . 96 TYR H . 52110 1 459 . 1 . 1 98 98 TYR C C 13 174.797 0.000 . 1 . . . . . 96 TYR C . 52110 1 460 . 1 . 1 98 98 TYR CA C 13 58.985 0.011 . 1 . . . . . 96 TYR CA . 52110 1 461 . 1 . 1 98 98 TYR CB C 13 39.415 0.036 . 1 . . . . . 96 TYR CB . 52110 1 462 . 1 . 1 98 98 TYR N N 15 117.723 0.048 . 1 . . . . . 96 TYR N . 52110 1 463 . 1 . 1 99 99 ASN H H 1 8.064 0.002 . 1 . . . . . 97 ASN H . 52110 1 464 . 1 . 1 99 99 ASN C C 13 174.185 0.000 . 1 . . . . . 97 ASN C . 52110 1 465 . 1 . 1 99 99 ASN CA C 13 54.009 0.007 . 1 . . . . . 97 ASN CA . 52110 1 466 . 1 . 1 99 99 ASN CB C 13 36.779 0.066 . 1 . . . . . 97 ASN CB . 52110 1 467 . 1 . 1 99 99 ASN N N 15 114.377 0.015 . 1 . . . . . 97 ASN N . 52110 1 468 . 1 . 1 100 100 VAL H H 1 6.796 0.002 . 1 . . . . . 98 VAL H . 52110 1 469 . 1 . 1 100 100 VAL C C 13 177.738 0.000 . 1 . . . . . 98 VAL C . 52110 1 470 . 1 . 1 100 100 VAL CA C 13 64.504 0.017 . 1 . . . . . 98 VAL CA . 52110 1 471 . 1 . 1 100 100 VAL CB C 13 32.390 0.014 . 1 . . . . . 98 VAL CB . 52110 1 472 . 1 . 1 100 100 VAL N N 15 115.537 0.053 . 1 . . . . . 98 VAL N . 52110 1 473 . 1 . 1 101 101 LYS H H 1 9.647 0.009 . 1 . . . . . 99 LYS H . 52110 1 474 . 1 . 1 101 101 LYS C C 13 176.740 0.000 . 1 . . . . . 99 LYS C . 52110 1 475 . 1 . 1 101 101 LYS CA C 13 54.534 0.004 . 1 . . . . . 99 LYS CA . 52110 1 476 . 1 . 1 101 101 LYS CB C 13 33.000 0.056 . 1 . . . . . 99 LYS CB . 52110 1 477 . 1 . 1 101 101 LYS N N 15 126.956 0.042 . 1 . . . . . 99 LYS N . 52110 1 478 . 1 . 1 102 102 PHE H H 1 6.303 0.002 . 1 . . . . . 100 PHE H . 52110 1 479 . 1 . 1 102 102 PHE C C 13 171.882 0.000 . 1 . . . . . 100 PHE C . 52110 1 480 . 1 . 1 102 102 PHE CA C 13 55.403 0.004 . 1 . . . . . 100 PHE CA . 52110 1 481 . 1 . 1 102 102 PHE CB C 13 37.158 0.029 . 1 . . . . . 100 PHE CB . 52110 1 482 . 1 . 1 102 102 PHE N N 15 117.049 0.020 . 1 . . . . . 100 PHE N . 52110 1 483 . 1 . 1 103 103 ASP H H 1 8.116 0.001 . 1 . . . . . 101 ASP H . 52110 1 484 . 1 . 1 103 103 ASP C C 13 173.030 0.000 . 1 . . . . . 101 ASP C . 52110 1 485 . 1 . 1 103 103 ASP CA C 13 56.400 0.025 . 1 . . . . . 101 ASP CA . 52110 1 486 . 1 . 1 103 103 ASP CB C 13 42.309 0.023 . 1 . . . . . 101 ASP CB . 52110 1 487 . 1 . 1 103 103 ASP N N 15 118.556 0.016 . 1 . . . . . 101 ASP N . 52110 1 488 . 1 . 1 104 104 MET H H 1 8.158 0.004 . 1 . . . . . 102 MET H . 52110 1 489 . 1 . 1 104 104 MET C C 13 176.693 0.000 . 1 . . . . . 102 MET C . 52110 1 490 . 1 . 1 104 104 MET CA C 13 52.505 0.016 . 1 . . . . . 102 MET CA . 52110 1 491 . 1 . 1 104 104 MET CB C 13 31.448 0.073 . 1 . . . . . 102 MET CB . 52110 1 492 . 1 . 1 104 104 MET N N 15 121.401 0.020 . 1 . . . . . 102 MET N . 52110 1 493 . 1 . 1 105 105 PHE H H 1 8.493 0.003 . 1 . . . . . 103 PHE H . 52110 1 494 . 1 . 1 105 105 PHE C C 13 172.543 0.000 . 1 . . . . . 103 PHE C . 52110 1 495 . 1 . 1 105 105 PHE CA C 13 57.311 0.004 . 1 . . . . . 103 PHE CA . 52110 1 496 . 1 . 1 105 105 PHE CB C 13 41.108 0.053 . 1 . . . . . 103 PHE CB . 52110 1 497 . 1 . 1 105 105 PHE N N 15 123.146 0.069 . 1 . . . . . 103 PHE N . 52110 1 498 . 1 . 1 106 106 SER H H 1 7.806 0.003 . 1 . . . . . 104 SER H . 52110 1 499 . 1 . 1 106 106 SER C C 13 174.345 0.000 . 1 . . . . . 104 SER C . 52110 1 500 . 1 . 1 106 106 SER CA C 13 64.206 0.062 . 1 . . . . . 104 SER CA . 52110 1 501 . 1 . 1 106 106 SER CB C 13 60.361 0.013 . 1 . . . . . 104 SER CB . 52110 1 502 . 1 . 1 106 106 SER N N 15 110.029 0.009 . 1 . . . . . 104 SER N . 52110 1 503 . 1 . 1 107 107 LYS H H 1 8.348 0.002 . 1 . . . . . 105 LYS H . 52110 1 504 . 1 . 1 107 107 LYS C C 13 176.684 0.000 . 1 . . . . . 105 LYS C . 52110 1 505 . 1 . 1 107 107 LYS CA C 13 57.805 0.000 . 1 . . . . . 105 LYS CA . 52110 1 506 . 1 . 1 107 107 LYS CB C 13 32.510 0.056 . 1 . . . . . 105 LYS CB . 52110 1 507 . 1 . 1 107 107 LYS N N 15 122.764 0.021 . 1 . . . . . 105 LYS N . 52110 1 508 . 1 . 1 108 108 ILE H H 1 8.386 0.002 . 1 . . . . . 106 ILE H . 52110 1 509 . 1 . 1 108 108 ILE C C 13 177.425 0.000 . 1 . . . . . 106 ILE C . 52110 1 510 . 1 . 1 108 108 ILE CA C 13 60.173 0.010 . 1 . . . . . 106 ILE CA . 52110 1 511 . 1 . 1 108 108 ILE CB C 13 44.277 0.046 . 1 . . . . . 106 ILE CB . 52110 1 512 . 1 . 1 108 108 ILE N N 15 118.906 0.104 . 1 . . . . . 106 ILE N . 52110 1 513 . 1 . 1 109 109 CYS H H 1 8.678 0.003 . 1 . . . . . 107 CYS H . 52110 1 514 . 1 . 1 109 109 CYS C C 13 173.183 0.000 . 1 . . . . . 107 CYS C . 52110 1 515 . 1 . 1 109 109 CYS CA C 13 60.425 0.017 . 1 . . . . . 107 CYS CA . 52110 1 516 . 1 . 1 109 109 CYS CB C 13 28.056 0.034 . 1 . . . . . 107 CYS CB . 52110 1 517 . 1 . 1 109 109 CYS N N 15 117.181 0.045 . 1 . . . . . 107 CYS N . 52110 1 518 . 1 . 1 110 110 VAL H H 1 8.064 0.002 . 1 . . . . . 108 VAL H . 52110 1 519 . 1 . 1 110 110 VAL C C 13 173.287 0.000 . 1 . . . . . 108 VAL C . 52110 1 520 . 1 . 1 110 110 VAL CA C 13 61.031 0.014 . 1 . . . . . 108 VAL CA . 52110 1 521 . 1 . 1 110 110 VAL CB C 13 32.458 0.000 . 1 . . . . . 108 VAL CB . 52110 1 522 . 1 . 1 110 110 VAL N N 15 113.260 0.017 . 1 . . . . . 108 VAL N . 52110 1 523 . 1 . 1 111 111 ASN H H 1 8.111 0.006 . 1 . . . . . 109 ASN H . 52110 1 524 . 1 . 1 111 111 ASN CA C 13 50.698 0.000 . 1 . . . . . 109 ASN CA . 52110 1 525 . 1 . 1 111 111 ASN N N 15 118.628 0.013 . 1 . . . . . 109 ASN N . 52110 1 526 . 1 . 1 113 113 ASP C C 13 177.575 0.000 . 1 . . . . . 111 ASP C . 52110 1 527 . 1 . 1 113 113 ASP CA C 13 57.511 0.000 . 1 . . . . . 111 ASP CA . 52110 1 528 . 1 . 1 113 113 ASP CB C 13 40.704 0.000 . 1 . . . . . 111 ASP CB . 52110 1 529 . 1 . 1 114 114 ASP H H 1 8.675 0.002 . 1 . . . . . 112 ASP H . 52110 1 530 . 1 . 1 114 114 ASP C C 13 175.367 0.000 . 1 . . . . . 112 ASP C . 52110 1 531 . 1 . 1 114 114 ASP CA C 13 53.337 0.005 . 1 . . . . . 112 ASP CA . 52110 1 532 . 1 . 1 114 114 ASP CB C 13 40.309 0.053 . 1 . . . . . 112 ASP CB . 52110 1 533 . 1 . 1 114 114 ASP N N 15 117.646 0.030 . 1 . . . . . 112 ASP N . 52110 1 534 . 1 . 1 115 115 ALA H H 1 6.903 0.002 . 1 . . . . . 113 ALA H . 52110 1 535 . 1 . 1 115 115 ALA C C 13 175.938 0.000 . 1 . . . . . 113 ALA C . 52110 1 536 . 1 . 1 115 115 ALA CA C 13 51.336 0.029 . 1 . . . . . 113 ALA CA . 52110 1 537 . 1 . 1 115 115 ALA CB C 13 18.708 0.005 . 1 . . . . . 113 ALA CB . 52110 1 538 . 1 . 1 115 115 ALA N N 15 120.788 0.021 . 1 . . . . . 113 ALA N . 52110 1 539 . 1 . 1 116 116 HIS H H 1 7.744 0.002 . 1 . . . . . 114 HIS H . 52110 1 540 . 1 . 1 116 116 HIS CA C 13 56.484 0.000 . 1 . . . . . 114 HIS CA . 52110 1 541 . 1 . 1 116 116 HIS CB C 13 33.454 0.000 . 1 . . . . . 114 HIS CB . 52110 1 542 . 1 . 1 116 116 HIS N N 15 122.621 0.015 . 1 . . . . . 114 HIS N . 52110 1 543 . 1 . 1 117 117 PRO C C 13 176.310 0.000 . 1 . . . . . 115 PRO C . 52110 1 544 . 1 . 1 117 117 PRO CA C 13 65.809 0.001 . 1 . . . . . 115 PRO CA . 52110 1 545 . 1 . 1 117 117 PRO CB C 13 32.240 0.000 . 1 . . . . . 115 PRO CB . 52110 1 546 . 1 . 1 118 118 LEU H H 1 10.318 0.003 . 1 . . . . . 116 LEU H . 52110 1 547 . 1 . 1 118 118 LEU C C 13 178.842 0.000 . 1 . . . . . 116 LEU C . 52110 1 548 . 1 . 1 118 118 LEU CA C 13 57.839 0.000 . 1 . . . . . 116 LEU CA . 52110 1 549 . 1 . 1 118 118 LEU CB C 13 40.990 0.000 . 1 . . . . . 116 LEU CB . 52110 1 550 . 1 . 1 118 118 LEU N N 15 119.777 0.048 . 1 . . . . . 116 LEU N . 52110 1 551 . 1 . 1 119 119 TRP H H 1 7.342 0.003 . 1 . . . . . 117 TRP H . 52110 1 552 . 1 . 1 119 119 TRP C C 13 177.353 0.000 . 1 . . . . . 117 TRP C . 52110 1 553 . 1 . 1 119 119 TRP CA C 13 61.105 0.022 . 1 . . . . . 117 TRP CA . 52110 1 554 . 1 . 1 119 119 TRP CB C 13 26.636 0.048 . 1 . . . . . 117 TRP CB . 52110 1 555 . 1 . 1 119 119 TRP N N 15 118.768 0.025 . 1 . . . . . 117 TRP N . 52110 1 556 . 1 . 1 120 120 LYS H H 1 7.288 0.003 . 1 . . . . . 118 LYS H . 52110 1 557 . 1 . 1 120 120 LYS C C 13 177.924 0.000 . 1 . . . . . 118 LYS C . 52110 1 558 . 1 . 1 120 120 LYS CA C 13 60.649 0.054 . 1 . . . . . 118 LYS CA . 52110 1 559 . 1 . 1 120 120 LYS CB C 13 30.191 0.014 . 1 . . . . . 118 LYS CB . 52110 1 560 . 1 . 1 120 120 LYS N N 15 117.720 0.039 . 1 . . . . . 118 LYS N . 52110 1 561 . 1 . 1 121 121 TRP H H 1 7.809 0.002 . 1 . . . . . 119 TRP H . 52110 1 562 . 1 . 1 121 121 TRP C C 13 179.304 0.000 . 1 . . . . . 119 TRP C . 52110 1 563 . 1 . 1 121 121 TRP CA C 13 62.381 0.007 . 1 . . . . . 119 TRP CA . 52110 1 564 . 1 . 1 121 121 TRP CB C 13 29.896 0.048 . 1 . . . . . 119 TRP CB . 52110 1 565 . 1 . 1 121 121 TRP N N 15 117.058 0.037 . 1 . . . . . 119 TRP N . 52110 1 566 . 1 . 1 122 122 MET H H 1 8.663 0.003 . 1 . . . . . 120 MET H . 52110 1 567 . 1 . 1 122 122 MET C C 13 177.413 0.000 . 1 . . . . . 120 MET C . 52110 1 568 . 1 . 1 122 122 MET CA C 13 60.922 0.019 . 1 . . . . . 120 MET CA . 52110 1 569 . 1 . 1 122 122 MET CB C 13 32.546 0.019 . 1 . . . . . 120 MET CB . 52110 1 570 . 1 . 1 122 122 MET N N 15 119.694 0.056 . 1 . . . . . 120 MET N . 52110 1 571 . 1 . 1 123 123 LYS H H 1 6.808 0.003 . 1 . . . . . 121 LYS H . 52110 1 572 . 1 . 1 123 123 LYS C C 13 176.131 0.000 . 1 . . . . . 121 LYS C . 52110 1 573 . 1 . 1 123 123 LYS CA C 13 59.192 0.006 . 1 . . . . . 121 LYS CA . 52110 1 574 . 1 . 1 123 123 LYS CB C 13 33.265 0.014 . 1 . . . . . 121 LYS CB . 52110 1 575 . 1 . 1 123 123 LYS N N 15 110.267 0.021 . 1 . . . . . 121 LYS N . 52110 1 576 . 1 . 1 124 124 ILE H H 1 6.748 0.002 . 1 . . . . . 122 ILE H . 52110 1 577 . 1 . 1 124 124 ILE C C 13 177.397 0.000 . 1 . . . . . 122 ILE C . 52110 1 578 . 1 . 1 124 124 ILE CA C 13 60.422 0.005 . 1 . . . . . 122 ILE CA . 52110 1 579 . 1 . 1 124 124 ILE CB C 13 38.556 0.007 . 1 . . . . . 122 ILE CB . 52110 1 580 . 1 . 1 124 124 ILE N N 15 105.462 0.031 . 1 . . . . . 122 ILE N . 52110 1 581 . 1 . 1 125 125 GLN H H 1 7.063 0.002 . 1 . . . . . 123 GLN H . 52110 1 582 . 1 . 1 125 125 GLN CA C 13 53.274 0.000 . 1 . . . . . 123 GLN CA . 52110 1 583 . 1 . 1 125 125 GLN CB C 13 25.902 0.000 . 1 . . . . . 123 GLN CB . 52110 1 584 . 1 . 1 125 125 GLN N N 15 122.533 0.040 . 1 . . . . . 123 GLN N . 52110 1 585 . 1 . 1 126 126 PRO C C 13 178.828 0.000 . 1 . . . . . 124 PRO C . 52110 1 586 . 1 . 1 126 126 PRO CA C 13 66.554 0.000 . 1 . . . . . 124 PRO CA . 52110 1 587 . 1 . 1 126 126 PRO CB C 13 32.038 0.000 . 1 . . . . . 124 PRO CB . 52110 1 588 . 1 . 1 127 127 LYS H H 1 8.304 0.001 . 1 . . . . . 125 LYS H . 52110 1 589 . 1 . 1 127 127 LYS C C 13 175.627 0.000 . 1 . . . . . 125 LYS C . 52110 1 590 . 1 . 1 127 127 LYS CA C 13 54.995 0.009 . 1 . . . . . 125 LYS CA . 52110 1 591 . 1 . 1 127 127 LYS CB C 13 30.550 0.089 . 1 . . . . . 125 LYS CB . 52110 1 592 . 1 . 1 127 127 LYS N N 15 112.335 0.057 . 1 . . . . . 125 LYS N . 52110 1 593 . 1 . 1 128 128 GLY H H 1 7.925 0.002 . 1 . . . . . 126 GLY H . 52110 1 594 . 1 . 1 128 128 GLY C C 13 172.089 0.000 . 1 . . . . . 126 GLY C . 52110 1 595 . 1 . 1 128 128 GLY CA C 13 44.519 0.009 . 1 . . . . . 126 GLY CA . 52110 1 596 . 1 . 1 128 128 GLY N N 15 106.375 0.018 . 1 . . . . . 126 GLY N . 52110 1 597 . 1 . 1 129 129 LYS H H 1 6.641 0.002 . 1 . . . . . 127 LYS H . 52110 1 598 . 1 . 1 129 129 LYS C C 13 177.377 0.000 . 1 . . . . . 127 LYS C . 52110 1 599 . 1 . 1 129 129 LYS CA C 13 56.750 0.006 . 1 . . . . . 127 LYS CA . 52110 1 600 . 1 . 1 129 129 LYS CB C 13 33.600 0.047 . 1 . . . . . 127 LYS CB . 52110 1 601 . 1 . 1 129 129 LYS N N 15 119.429 0.022 . 1 . . . . . 127 LYS N . 52110 1 602 . 1 . 1 130 130 GLY H H 1 8.138 0.001 . 1 . . . . . 128 GLY H . 52110 1 603 . 1 . 1 130 130 GLY C C 13 174.096 0.000 . 1 . . . . . 128 GLY C . 52110 1 604 . 1 . 1 130 130 GLY CA C 13 43.862 0.015 . 1 . . . . . 128 GLY CA . 52110 1 605 . 1 . 1 130 130 GLY N N 15 109.554 0.021 . 1 . . . . . 128 GLY N . 52110 1 606 . 1 . 1 131 131 ILE H H 1 8.255 0.001 . 1 . . . . . 129 ILE H . 52110 1 607 . 1 . 1 131 131 ILE C C 13 176.800 0.000 . 1 . . . . . 129 ILE C . 52110 1 608 . 1 . 1 131 131 ILE CA C 13 62.579 0.000 . 1 . . . . . 129 ILE CA . 52110 1 609 . 1 . 1 131 131 ILE CB C 13 37.958 0.069 . 1 . . . . . 129 ILE CB . 52110 1 610 . 1 . 1 131 131 ILE N N 15 120.898 0.018 . 1 . . . . . 129 ILE N . 52110 1 611 . 1 . 1 132 132 LEU H H 1 8.456 0.002 . 1 . . . . . 130 LEU H . 52110 1 612 . 1 . 1 132 132 LEU C C 13 176.915 0.000 . 1 . . . . . 130 LEU C . 52110 1 613 . 1 . 1 132 132 LEU CA C 13 54.641 0.011 . 1 . . . . . 130 LEU CA . 52110 1 614 . 1 . 1 132 132 LEU CB C 13 40.811 0.029 . 1 . . . . . 130 LEU CB . 52110 1 615 . 1 . 1 132 132 LEU N N 15 122.668 0.022 . 1 . . . . . 130 LEU N . 52110 1 616 . 1 . 1 133 133 GLY H H 1 7.646 0.002 . 1 . . . . . 131 GLY H . 52110 1 617 . 1 . 1 133 133 GLY C C 13 175.819 0.000 . 1 . . . . . 131 GLY C . 52110 1 618 . 1 . 1 133 133 GLY CA C 13 44.517 0.110 . 1 . . . . . 131 GLY CA . 52110 1 619 . 1 . 1 133 133 GLY N N 15 109.176 0.008 . 1 . . . . . 131 GLY N . 52110 1 620 . 1 . 1 134 134 ASN H H 1 8.836 0.003 . 1 . . . . . 132 ASN H . 52110 1 621 . 1 . 1 134 134 ASN C C 13 177.143 0.000 . 1 . . . . . 132 ASN C . 52110 1 622 . 1 . 1 134 134 ASN CA C 13 54.285 0.000 . 1 . . . . . 132 ASN CA . 52110 1 623 . 1 . 1 134 134 ASN CB C 13 39.574 0.000 . 1 . . . . . 132 ASN CB . 52110 1 624 . 1 . 1 134 134 ASN N N 15 119.394 0.032 . 1 . . . . . 132 ASN N . 52110 1 625 . 1 . 1 135 135 ALA H H 1 8.129 0.001 . 1 . . . . . 133 ALA H . 52110 1 626 . 1 . 1 135 135 ALA C C 13 178.558 0.000 . 1 . . . . . 133 ALA C . 52110 1 627 . 1 . 1 135 135 ALA CA C 13 53.515 0.001 . 1 . . . . . 133 ALA CA . 52110 1 628 . 1 . 1 135 135 ALA CB C 13 18.359 0.079 . 1 . . . . . 133 ALA CB . 52110 1 629 . 1 . 1 135 135 ALA N N 15 122.337 0.006 . 1 . . . . . 133 ALA N . 52110 1 630 . 1 . 1 136 136 ILE H H 1 9.141 0.002 . 1 . . . . . 134 ILE H . 52110 1 631 . 1 . 1 136 136 ILE C C 13 178.397 0.000 . 1 . . . . . 134 ILE C . 52110 1 632 . 1 . 1 136 136 ILE CA C 13 59.958 0.022 . 1 . . . . . 134 ILE CA . 52110 1 633 . 1 . 1 136 136 ILE CB C 13 34.254 0.003 . 1 . . . . . 134 ILE CB . 52110 1 634 . 1 . 1 136 136 ILE N N 15 122.368 0.041 . 1 . . . . . 134 ILE N . 52110 1 635 . 1 . 1 137 137 LYS H H 1 9.589 0.005 . 1 . . . . . 135 LYS H . 52110 1 636 . 1 . 1 137 137 LYS C C 13 176.576 0.000 . 1 . . . . . 135 LYS C . 52110 1 637 . 1 . 1 137 137 LYS CA C 13 57.196 0.010 . 1 . . . . . 135 LYS CA . 52110 1 638 . 1 . 1 137 137 LYS CB C 13 33.728 0.076 . 1 . . . . . 135 LYS CB . 52110 1 639 . 1 . 1 137 137 LYS N N 15 126.811 0.019 . 1 . . . . . 135 LYS N . 52110 1 640 . 1 . 1 138 138 TRP H H 1 6.535 0.002 . 1 . . . . . 136 TRP H . 52110 1 641 . 1 . 1 138 138 TRP C C 13 174.918 0.000 . 1 . . . . . 136 TRP C . 52110 1 642 . 1 . 1 138 138 TRP CA C 13 54.731 0.031 . 1 . . . . . 136 TRP CA . 52110 1 643 . 1 . 1 138 138 TRP CB C 13 31.623 0.015 . 1 . . . . . 136 TRP CB . 52110 1 644 . 1 . 1 138 138 TRP N N 15 111.142 0.026 . 1 . . . . . 136 TRP N . 52110 1 645 . 1 . 1 139 139 ASN H H 1 5.847 0.010 . 1 . . . . . 137 ASN H . 52110 1 646 . 1 . 1 139 139 ASN C C 13 172.467 0.000 . 1 . . . . . 137 ASN C . 52110 1 647 . 1 . 1 139 139 ASN CA C 13 53.990 0.010 . 1 . . . . . 137 ASN CA . 52110 1 648 . 1 . 1 139 139 ASN CB C 13 40.410 0.042 . 1 . . . . . 137 ASN CB . 52110 1 649 . 1 . 1 139 139 ASN N N 15 116.277 0.060 . 1 . . . . . 137 ASN N . 52110 1 650 . 1 . 1 140 140 PHE H H 1 7.974 0.002 . 1 . . . . . 138 PHE H . 52110 1 651 . 1 . 1 140 140 PHE C C 13 178.926 0.000 . 1 . . . . . 138 PHE C . 52110 1 652 . 1 . 1 140 140 PHE CA C 13 59.541 0.001 . 1 . . . . . 138 PHE CA . 52110 1 653 . 1 . 1 140 140 PHE CB C 13 34.656 0.002 . 1 . . . . . 138 PHE CB . 52110 1 654 . 1 . 1 140 140 PHE N N 15 113.812 0.025 . 1 . . . . . 138 PHE N . 52110 1 655 . 1 . 1 141 141 THR H H 1 8.606 0.002 . 1 . . . . . 139 THR H . 52110 1 656 . 1 . 1 141 141 THR C C 13 174.540 0.000 . 1 . . . . . 139 THR C . 52110 1 657 . 1 . 1 141 141 THR CA C 13 65.981 0.045 . 1 . . . . . 139 THR CA . 52110 1 658 . 1 . 1 141 141 THR CB C 13 69.300 0.024 . 1 . . . . . 139 THR CB . 52110 1 659 . 1 . 1 141 141 THR N N 15 116.568 0.033 . 1 . . . . . 139 THR N . 52110 1 660 . 1 . 1 142 142 LYS H H 1 9.188 0.003 . 1 . . . . . 140 LYS H . 52110 1 661 . 1 . 1 142 142 LYS C C 13 173.574 0.000 . 1 . . . . . 140 LYS C . 52110 1 662 . 1 . 1 142 142 LYS CA C 13 56.180 0.003 . 1 . . . . . 140 LYS CA . 52110 1 663 . 1 . 1 142 142 LYS CB C 13 34.462 0.027 . 1 . . . . . 140 LYS CB . 52110 1 664 . 1 . 1 142 142 LYS N N 15 126.949 0.038 . 1 . . . . . 140 LYS N . 52110 1 665 . 1 . 1 143 143 PHE H H 1 9.600 0.001 . 1 . . . . . 141 PHE H . 52110 1 666 . 1 . 1 143 143 PHE C C 13 173.907 0.000 . 1 . . . . . 141 PHE C . 52110 1 667 . 1 . 1 143 143 PHE CA C 13 56.865 0.001 . 1 . . . . . 141 PHE CA . 52110 1 668 . 1 . 1 143 143 PHE CB C 13 42.742 0.024 . 1 . . . . . 141 PHE CB . 52110 1 669 . 1 . 1 143 143 PHE N N 15 120.702 0.041 . 1 . . . . . 141 PHE N . 52110 1 670 . 1 . 1 144 144 LEU H H 1 8.998 0.002 . 1 . . . . . 142 LEU H . 52110 1 671 . 1 . 1 144 144 LEU C C 13 173.602 0.000 . 1 . . . . . 142 LEU C . 52110 1 672 . 1 . 1 144 144 LEU CA C 13 53.626 0.019 . 1 . . . . . 142 LEU CA . 52110 1 673 . 1 . 1 144 144 LEU CB C 13 45.647 0.042 . 1 . . . . . 142 LEU CB . 52110 1 674 . 1 . 1 144 144 LEU N N 15 124.797 0.039 . 1 . . . . . 142 LEU N . 52110 1 675 . 1 . 1 145 145 ILE H H 1 9.537 0.003 . 1 . . . . . 143 ILE H . 52110 1 676 . 1 . 1 145 145 ILE C C 13 175.323 0.000 . 1 . . . . . 143 ILE C . 52110 1 677 . 1 . 1 145 145 ILE CA C 13 57.923 0.018 . 1 . . . . . 143 ILE CA . 52110 1 678 . 1 . 1 145 145 ILE CB C 13 39.421 0.004 . 1 . . . . . 143 ILE CB . 52110 1 679 . 1 . 1 145 145 ILE N N 15 131.016 0.044 . 1 . . . . . 143 ILE N . 52110 1 680 . 1 . 1 146 146 ASP H H 1 8.674 0.001 . 1 . . . . . 144 ASP H . 52110 1 681 . 1 . 1 146 146 ASP C C 13 178.005 0.000 . 1 . . . . . 144 ASP C . 52110 1 682 . 1 . 1 146 146 ASP CA C 13 53.134 0.000 . 1 . . . . . 144 ASP CA . 52110 1 683 . 1 . 1 146 146 ASP CB C 13 41.323 0.040 . 1 . . . . . 144 ASP CB . 52110 1 684 . 1 . 1 146 146 ASP N N 15 124.518 0.026 . 1 . . . . . 144 ASP N . 52110 1 685 . 1 . 1 147 147 LYS H H 1 8.794 0.002 . 1 . . . . . 145 LYS H . 52110 1 686 . 1 . 1 147 147 LYS C C 13 178.380 0.000 . 1 . . . . . 145 LYS C . 52110 1 687 . 1 . 1 147 147 LYS CA C 13 59.555 0.025 . 1 . . . . . 145 LYS CA . 52110 1 688 . 1 . 1 147 147 LYS CB C 13 33.543 0.074 . 1 . . . . . 145 LYS CB . 52110 1 689 . 1 . 1 147 147 LYS N N 15 116.398 0.040 . 1 . . . . . 145 LYS N . 52110 1 690 . 1 . 1 148 148 ASN H H 1 8.185 0.002 . 1 . . . . . 146 ASN H . 52110 1 691 . 1 . 1 148 148 ASN C C 13 175.964 0.000 . 1 . . . . . 146 ASN C . 52110 1 692 . 1 . 1 148 148 ASN CA C 13 52.975 0.031 . 1 . . . . . 146 ASN CA . 52110 1 693 . 1 . 1 148 148 ASN CB C 13 39.405 0.055 . 1 . . . . . 146 ASN CB . 52110 1 694 . 1 . 1 148 148 ASN N N 15 114.637 0.031 . 1 . . . . . 146 ASN N . 52110 1 695 . 1 . 1 149 149 GLY H H 1 8.703 0.002 . 1 . . . . . 147 GLY H . 52110 1 696 . 1 . 1 149 149 GLY C C 13 173.595 0.000 . 1 . . . . . 147 GLY C . 52110 1 697 . 1 . 1 149 149 GLY CA C 13 45.761 0.020 . 1 . . . . . 147 GLY CA . 52110 1 698 . 1 . 1 149 149 GLY N N 15 110.847 0.013 . 1 . . . . . 147 GLY N . 52110 1 699 . 1 . 1 150 150 CYS H H 1 8.540 0.003 . 1 . . . . . 148 CYS H . 52110 1 700 . 1 . 1 150 150 CYS C C 13 174.966 0.000 . 1 . . . . . 148 CYS C . 52110 1 701 . 1 . 1 150 150 CYS CA C 13 58.585 0.001 . 1 . . . . . 148 CYS CA . 52110 1 702 . 1 . 1 150 150 CYS CB C 13 28.338 0.060 . 1 . . . . . 148 CYS CB . 52110 1 703 . 1 . 1 150 150 CYS N N 15 120.439 0.012 . 1 . . . . . 148 CYS N . 52110 1 704 . 1 . 1 151 151 VAL H H 1 8.617 0.002 . 1 . . . . . 149 VAL H . 52110 1 705 . 1 . 1 151 151 VAL C C 13 176.874 0.000 . 1 . . . . . 149 VAL C . 52110 1 706 . 1 . 1 151 151 VAL CA C 13 63.625 0.040 . 1 . . . . . 149 VAL CA . 52110 1 707 . 1 . 1 151 151 VAL CB C 13 31.588 0.019 . 1 . . . . . 149 VAL CB . 52110 1 708 . 1 . 1 151 151 VAL N N 15 123.743 0.022 . 1 . . . . . 149 VAL N . 52110 1 709 . 1 . 1 152 152 VAL H H 1 9.215 0.007 . 1 . . . . . 150 VAL H . 52110 1 710 . 1 . 1 152 152 VAL C C 13 174.985 0.000 . 1 . . . . . 150 VAL C . 52110 1 711 . 1 . 1 152 152 VAL CA C 13 61.661 0.004 . 1 . . . . . 150 VAL CA . 52110 1 712 . 1 . 1 152 152 VAL CB C 13 33.233 0.074 . 1 . . . . . 150 VAL CB . 52110 1 713 . 1 . 1 152 152 VAL N N 15 122.517 0.022 . 1 . . . . . 150 VAL N . 52110 1 714 . 1 . 1 153 153 LYS H H 1 7.393 0.001 . 1 . . . . . 151 LYS H . 52110 1 715 . 1 . 1 153 153 LYS C C 13 172.323 0.000 . 1 . . . . . 151 LYS C . 52110 1 716 . 1 . 1 153 153 LYS CA C 13 57.483 0.009 . 1 . . . . . 151 LYS CA . 52110 1 717 . 1 . 1 153 153 LYS CB C 13 36.378 0.022 . 1 . . . . . 151 LYS CB . 52110 1 718 . 1 . 1 153 153 LYS N N 15 119.831 0.017 . 1 . . . . . 151 LYS N . 52110 1 719 . 1 . 1 154 154 ARG H H 1 7.641 0.002 . 1 . . . . . 152 ARG H . 52110 1 720 . 1 . 1 154 154 ARG C C 13 173.452 0.000 . 1 . . . . . 152 ARG C . 52110 1 721 . 1 . 1 154 154 ARG CA C 13 54.202 0.006 . 1 . . . . . 152 ARG CA . 52110 1 722 . 1 . 1 154 154 ARG CB C 13 33.904 0.019 . 1 . . . . . 152 ARG CB . 52110 1 723 . 1 . 1 154 154 ARG N N 15 123.752 0.007 . 1 . . . . . 152 ARG N . 52110 1 724 . 1 . 1 155 155 TYR H H 1 9.514 0.003 . 1 . . . . . 153 TYR H . 52110 1 725 . 1 . 1 155 155 TYR C C 13 175.572 0.000 . 1 . . . . . 153 TYR C . 52110 1 726 . 1 . 1 155 155 TYR CA C 13 55.900 0.003 . 1 . . . . . 153 TYR CA . 52110 1 727 . 1 . 1 155 155 TYR CB C 13 39.822 0.046 . 1 . . . . . 153 TYR CB . 52110 1 728 . 1 . 1 155 155 TYR N N 15 126.766 0.010 . 1 . . . . . 153 TYR N . 52110 1 729 . 1 . 1 156 156 GLY H H 1 9.355 0.002 . 1 . . . . . 154 GLY H . 52110 1 730 . 1 . 1 156 156 GLY CA C 13 46.106 0.000 . 1 . . . . . 154 GLY CA . 52110 1 731 . 1 . 1 156 156 GLY N N 15 110.217 0.019 . 1 . . . . . 154 GLY N . 52110 1 732 . 1 . 1 157 157 PRO C C 13 178.336 0.000 . 1 . . . . . 155 PRO C . 52110 1 733 . 1 . 1 157 157 PRO CA C 13 64.041 0.000 . 1 . . . . . 155 PRO CA . 52110 1 734 . 1 . 1 157 157 PRO CB C 13 33.160 0.000 . 1 . . . . . 155 PRO CB . 52110 1 735 . 1 . 1 158 158 MET H H 1 8.581 0.003 . 1 . . . . . 156 MET H . 52110 1 736 . 1 . 1 158 158 MET C C 13 176.824 0.000 . 1 . . . . . 156 MET C . 52110 1 737 . 1 . 1 158 158 MET CA C 13 54.634 0.003 . 1 . . . . . 156 MET CA . 52110 1 738 . 1 . 1 158 158 MET CB C 13 31.189 0.015 . 1 . . . . . 156 MET CB . 52110 1 739 . 1 . 1 158 158 MET N N 15 113.133 0.019 . 1 . . . . . 156 MET N . 52110 1 740 . 1 . 1 159 159 GLU H H 1 7.902 0.002 . 1 . . . . . 157 GLU H . 52110 1 741 . 1 . 1 159 159 GLU C C 13 175.404 0.000 . 1 . . . . . 157 GLU C . 52110 1 742 . 1 . 1 159 159 GLU CA C 13 56.062 0.013 . 1 . . . . . 157 GLU CA . 52110 1 743 . 1 . 1 159 159 GLU CB C 13 29.385 0.014 . 1 . . . . . 157 GLU CB . 52110 1 744 . 1 . 1 159 159 GLU N N 15 122.129 0.013 . 1 . . . . . 157 GLU N . 52110 1 745 . 1 . 1 160 160 GLU H H 1 9.060 0.002 . 1 . . . . . 158 GLU H . 52110 1 746 . 1 . 1 160 160 GLU CA C 13 55.400 0.000 . 1 . . . . . 158 GLU CA . 52110 1 747 . 1 . 1 160 160 GLU CB C 13 27.118 0.000 . 1 . . . . . 158 GLU CB . 52110 1 748 . 1 . 1 160 160 GLU N N 15 129.256 0.010 . 1 . . . . . 158 GLU N . 52110 1 749 . 1 . 1 161 161 PRO C C 13 176.697 0.000 . 1 . . . . . 159 PRO C . 52110 1 750 . 1 . 1 161 161 PRO CA C 13 65.879 0.000 . 1 . . . . . 159 PRO CA . 52110 1 751 . 1 . 1 161 161 PRO CB C 13 31.314 0.000 . 1 . . . . . 159 PRO CB . 52110 1 752 . 1 . 1 162 162 LEU H H 1 8.509 0.002 . 1 . . . . . 160 LEU H . 52110 1 753 . 1 . 1 162 162 LEU C C 13 180.314 0.000 . 1 . . . . . 160 LEU C . 52110 1 754 . 1 . 1 162 162 LEU CA C 13 58.209 0.016 . 1 . . . . . 160 LEU CA . 52110 1 755 . 1 . 1 162 162 LEU CB C 13 41.044 0.054 . 1 . . . . . 160 LEU CB . 52110 1 756 . 1 . 1 162 162 LEU N N 15 112.572 0.023 . 1 . . . . . 160 LEU N . 52110 1 757 . 1 . 1 163 163 VAL H H 1 8.351 0.002 . 1 . . . . . 161 VAL H . 52110 1 758 . 1 . 1 163 163 VAL C C 13 178.074 0.000 . 1 . . . . . 161 VAL C . 52110 1 759 . 1 . 1 163 163 VAL CA C 13 65.424 0.014 . 1 . . . . . 161 VAL CA . 52110 1 760 . 1 . 1 163 163 VAL CB C 13 31.499 0.028 . 1 . . . . . 161 VAL CB . 52110 1 761 . 1 . 1 163 163 VAL N N 15 118.826 0.010 . 1 . . . . . 161 VAL N . 52110 1 762 . 1 . 1 164 164 ILE H H 1 7.862 0.002 . 1 . . . . . 162 ILE H . 52110 1 763 . 1 . 1 164 164 ILE C C 13 178.048 0.000 . 1 . . . . . 162 ILE C . 52110 1 764 . 1 . 1 164 164 ILE CA C 13 63.041 0.009 . 1 . . . . . 162 ILE CA . 52110 1 765 . 1 . 1 164 164 ILE CB C 13 37.629 0.115 . 1 . . . . . 162 ILE CB . 52110 1 766 . 1 . 1 164 164 ILE N N 15 120.500 0.007 . 1 . . . . . 162 ILE N . 52110 1 767 . 1 . 1 165 165 GLU H H 1 7.388 0.002 . 1 . . . . . 163 GLU H . 52110 1 768 . 1 . 1 165 165 GLU C C 13 177.655 0.000 . 1 . . . . . 163 GLU C . 52110 1 769 . 1 . 1 165 165 GLU CA C 13 60.055 0.013 . 1 . . . . . 163 GLU CA . 52110 1 770 . 1 . 1 165 165 GLU CB C 13 29.845 0.020 . 1 . . . . . 163 GLU CB . 52110 1 771 . 1 . 1 165 165 GLU N N 15 118.083 0.012 . 1 . . . . . 163 GLU N . 52110 1 772 . 1 . 1 166 166 LYS H H 1 7.414 0.002 . 1 . . . . . 164 LYS H . 52110 1 773 . 1 . 1 166 166 LYS C C 13 177.129 0.000 . 1 . . . . . 164 LYS C . 52110 1 774 . 1 . 1 166 166 LYS CA C 13 58.245 0.000 . 1 . . . . . 164 LYS CA . 52110 1 775 . 1 . 1 166 166 LYS CB C 13 32.026 0.030 . 1 . . . . . 164 LYS CB . 52110 1 776 . 1 . 1 166 166 LYS N N 15 114.097 0.025 . 1 . . . . . 164 LYS N . 52110 1 777 . 1 . 1 167 167 ASP H H 1 7.655 0.002 . 1 . . . . . 165 ASP H . 52110 1 778 . 1 . 1 167 167 ASP C C 13 176.464 0.000 . 1 . . . . . 165 ASP C . 52110 1 779 . 1 . 1 167 167 ASP CA C 13 55.514 0.002 . 1 . . . . . 165 ASP CA . 52110 1 780 . 1 . 1 167 167 ASP CB C 13 42.354 0.019 . 1 . . . . . 165 ASP CB . 52110 1 781 . 1 . 1 167 167 ASP N N 15 116.453 0.014 . 1 . . . . . 165 ASP N . 52110 1 782 . 1 . 1 168 168 LEU H H 1 7.144 0.002 . 1 . . . . . 166 LEU H . 52110 1 783 . 1 . 1 168 168 LEU CA C 13 59.249 0.000 . 1 . . . . . 166 LEU CA . 52110 1 784 . 1 . 1 168 168 LEU CB C 13 39.400 0.000 . 1 . . . . . 166 LEU CB . 52110 1 785 . 1 . 1 168 168 LEU N N 15 117.168 0.012 . 1 . . . . . 166 LEU N . 52110 1 786 . 1 . 1 169 169 PRO C C 13 177.714 0.000 . 1 . . . . . 167 PRO C . 52110 1 787 . 1 . 1 169 169 PRO CA C 13 65.820 0.000 . 1 . . . . . 167 PRO CA . 52110 1 788 . 1 . 1 169 169 PRO CB C 13 31.153 0.000 . 1 . . . . . 167 PRO CB . 52110 1 789 . 1 . 1 170 170 HIS H H 1 7.201 0.002 . 1 . . . . . 168 HIS H . 52110 1 790 . 1 . 1 170 170 HIS C C 13 175.184 0.000 . 1 . . . . . 168 HIS C . 52110 1 791 . 1 . 1 170 170 HIS CA C 13 56.592 0.004 . 1 . . . . . 168 HIS CA . 52110 1 792 . 1 . 1 170 170 HIS CB C 13 28.858 0.032 . 1 . . . . . 168 HIS CB . 52110 1 793 . 1 . 1 170 170 HIS N N 15 112.384 0.032 . 1 . . . . . 168 HIS N . 52110 1 794 . 1 . 1 171 171 TYR H H 1 7.863 0.003 . 1 . . . . . 169 TYR H . 52110 1 795 . 1 . 1 171 171 TYR C C 13 175.036 0.000 . 1 . . . . . 169 TYR C . 52110 1 796 . 1 . 1 171 171 TYR CA C 13 59.021 0.015 . 1 . . . . . 169 TYR CA . 52110 1 797 . 1 . 1 171 171 TYR CB C 13 40.581 0.039 . 1 . . . . . 169 TYR CB . 52110 1 798 . 1 . 1 171 171 TYR N N 15 115.237 0.011 . 1 . . . . . 169 TYR N . 52110 1 799 . 1 . 1 172 172 PHE H H 1 6.834 0.002 . 1 . . . . . 170 PHE H . 52110 1 800 . 1 . 1 172 172 PHE CA C 13 58.782 0.000 . 1 . . . . . 170 PHE CA . 52110 1 801 . 1 . 1 172 172 PHE CB C 13 39.540 0.000 . 1 . . . . . 170 PHE CB . 52110 1 802 . 1 . 1 172 172 PHE N N 15 122.316 0.037 . 1 . . . . . 170 PHE N . 52110 1 stop_ save_