data_52113 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52113 _Entry.Title ; Amide backbone chemical shift assignments for human glutathione peroxidase 4 R152K mutant (GPX4-U46C-R152K) ; _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 52113 2 Andre Mourao . S.D. . 0000-0003-0764-9868 52113 3 Grzegorz Popowicz . M. . 0000-0003-2818-7498 52113 4 Michael Sattler . . . 0000-0002-1594-0527 52113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 159 52113 '1H chemical shifts' 159 52113 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2025-12-20 2023-09-04 update author 'update entry citation' 52113 1 . . 2025-12-02 2023-09-04 original author 'original release' 52113 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52110 'human glutathione peroxidase 4 (GPX4-U46C), wild type' 52113 BMRB 52111 'human glutathione peroxidase 4 (GPX4-U46C), R152H mutant' 52113 BMRB 52112 'human glutathione peroxidase 4 (GPX4-U46C), I129S,L130S mutant' 52113 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52113 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41349546 _Citation.DOI 10.1016/j.cell.2025.11.014 _Citation.Full_citation . _Citation.Title ; A fin-loop-like structure in GPX4 underlies neuroprotection from ferroptosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full Cell _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _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 2025 _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 S. M. . . 52113 1 2 Adam Wahida A. . . . 52113 1 3 Mark Bostock M. J. . . 52113 1 4 Tobias Seibt T. . . . 52113 1 5 Andre 'Santos Dias Mourao' A. . . . 52113 1 6 Anastasia Levkina A. . . . 52113 1 7 Dietrich Trumbach D. . . . 52113 1 8 Mohamed Soudy M. . . . 52113 1 9 David Emler D. . . . 52113 1 10 Nicola Rothammer N. . . . 52113 1 11 Marcel Woo M. S. . . 52113 1 12 Jana Sonner J. K. . . 52113 1 13 Mariia Novikova M. . . . 52113 1 14 Bernhard Henkelmann B. . . . 52113 1 15 Maceler Aldrovandi M. . . . 52113 1 16 Daniel Kaemena D. F. . . 52113 1 17 Eikan Mishima E. . . . 52113 1 18 Perrine Vermonden P. . . . 52113 1 19 Zhi Zong Z. . . . 52113 1 20 Deng Cheng D. . . . 52113 1 21 Toshitaka Nakamura T. . . . 52113 1 22 Junya Ito J. . . . 52113 1 23 Sebastian Doll S. . . . 52113 1 24 Bettina Proneth B. . . . 52113 1 25 Erika Burkle E. . . . 52113 1 26 Francesca Rizzollo F. . . . 52113 1 27 Abril 'Escamilla Ayala' A. . . . 52113 1 28 Valeria Napolitano V. . . . 52113 1 29 Marta Kolonko-Adamska M. . . . 52113 1 30 Stefan Gaussmann S. . . . 52113 1 31 Juliane Merl-Pham J. . . . 52113 1 32 Stefanie Hauck S. . . . 52113 1 33 Anna Pertek A. . . . 52113 1 34 Tanja Orschmann T. . . . 52113 1 35 Emily 'van San' E. . . . 52113 1 36 Tom 'Vanden Berghe' T. . . . 52113 1 37 Daniela Hass D. . . . 52113 1 38 Adriano Maida A. . . . 52113 1 39 Joris Frenz J. M. . . 52113 1 40 Lohans Pedrera L. . . . 52113 1 41 Amalia Dolga A. . . . 52113 1 42 Markus Kraiger M. . . . 52113 1 43 Martin 'Hrabe de Angelis' M. . . . 52113 1 44 Helmut Fuchs H. . . . 52113 1 45 Gregor Ebert G. . . . 52113 1 46 Jerica Lenberg J. . . . 52113 1 47 Jennifer Friedman J. . . . 52113 1 48 Carolin Scale C. . . . 52113 1 49 Patrizia Agostinis P. . . . 52113 1 50 Annemarie Zimprich A. . . . 52113 1 51 Daniela Vogt-Weisenhorn D. . . . 52113 1 52 Lillian Garrett L. . . . 52113 1 53 Sabine Holter S. M. . . 52113 1 54 Wolfgang Wurst W. . . . 52113 1 55 Enrico Glaab E. . . . 52113 1 56 Jan Lewerenz J. . . . 52113 1 57 Bastian Popper B. . . . 52113 1 58 Christian Sieben C. . . . 52113 1 59 Petra Steinacker P. . . . 52113 1 60 Hans Zischka H. . . . 52113 1 61 Ana Garcia-Saez A. J. . . 52113 1 62 Anna Tietze A. . . . 52113 1 63 'Sanath Kumar' Ramesh S. K. . . 52113 1 64 Scott Ayton S. . . . 52113 1 65 Michelle Vincendeau M. . . . 52113 1 66 Manuel Friese M. A. . . 52113 1 67 Kristen Wigby K. . . . 52113 1 68 Michael Sattler M. . . . 52113 1 69 Matthias Mann M. . . . 52113 1 70 Irina Ingold I. . . . 52113 1 71 'Ashok Kumar' Jayavelu A. K. . . 52113 1 72 Grzegorz Popowicz G. M. . . 52113 1 73 Marcus Conrad M. . . . 52113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52113 _Assembly.ID 1 _Assembly.Name 'GPX4 R152K' _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 19578.59 _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 R152K' 1 $entity_1 . . yes native no no . . . 52113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52113 _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 TKFLIDKNGCVVKKYGPMEE 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 R152K _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 52113 1 2 0 ALA . 52113 1 3 1 MET . 52113 1 4 2 CYS . 52113 1 5 3 ALA . 52113 1 6 4 SER . 52113 1 7 5 ARG . 52113 1 8 6 ASP . 52113 1 9 7 ASP . 52113 1 10 8 TRP . 52113 1 11 9 ARG . 52113 1 12 10 CYS . 52113 1 13 11 ALA . 52113 1 14 12 ARG . 52113 1 15 13 SER . 52113 1 16 14 MET . 52113 1 17 15 HIS . 52113 1 18 16 GLU . 52113 1 19 17 PHE . 52113 1 20 18 SER . 52113 1 21 19 ALA . 52113 1 22 20 LYS . 52113 1 23 21 ASP . 52113 1 24 22 ILE . 52113 1 25 23 ASP . 52113 1 26 24 GLY . 52113 1 27 25 HIS . 52113 1 28 26 MET . 52113 1 29 27 VAL . 52113 1 30 28 ASN . 52113 1 31 29 LEU . 52113 1 32 30 ASP . 52113 1 33 31 LYS . 52113 1 34 32 TYR . 52113 1 35 33 ARG . 52113 1 36 34 GLY . 52113 1 37 35 PHE . 52113 1 38 36 VAL . 52113 1 39 37 CYS . 52113 1 40 38 ILE . 52113 1 41 39 VAL . 52113 1 42 40 THR . 52113 1 43 41 ASN . 52113 1 44 42 VAL . 52113 1 45 43 ALA . 52113 1 46 44 SER . 52113 1 47 45 GLN . 52113 1 48 46 CYS . 52113 1 49 47 GLY . 52113 1 50 48 LYS . 52113 1 51 49 THR . 52113 1 52 50 GLU . 52113 1 53 51 VAL . 52113 1 54 52 ASN . 52113 1 55 53 TYR . 52113 1 56 54 THR . 52113 1 57 55 GLN . 52113 1 58 56 LEU . 52113 1 59 57 VAL . 52113 1 60 58 ASP . 52113 1 61 59 LEU . 52113 1 62 60 HIS . 52113 1 63 61 ALA . 52113 1 64 62 ARG . 52113 1 65 63 TYR . 52113 1 66 64 ALA . 52113 1 67 65 GLU . 52113 1 68 66 CYS . 52113 1 69 67 GLY . 52113 1 70 68 LEU . 52113 1 71 69 ARG . 52113 1 72 70 ILE . 52113 1 73 71 LEU . 52113 1 74 72 ALA . 52113 1 75 73 PHE . 52113 1 76 74 PRO . 52113 1 77 75 CYS . 52113 1 78 76 ASN . 52113 1 79 77 GLN . 52113 1 80 78 PHE . 52113 1 81 79 GLY . 52113 1 82 80 LYS . 52113 1 83 81 GLN . 52113 1 84 82 GLU . 52113 1 85 83 PRO . 52113 1 86 84 GLY . 52113 1 87 85 SER . 52113 1 88 86 ASN . 52113 1 89 87 GLU . 52113 1 90 88 GLU . 52113 1 91 89 ILE . 52113 1 92 90 LYS . 52113 1 93 91 GLU . 52113 1 94 92 PHE . 52113 1 95 93 ALA . 52113 1 96 94 ALA . 52113 1 97 95 GLY . 52113 1 98 96 TYR . 52113 1 99 97 ASN . 52113 1 100 98 VAL . 52113 1 101 99 LYS . 52113 1 102 100 PHE . 52113 1 103 101 ASP . 52113 1 104 102 MET . 52113 1 105 103 PHE . 52113 1 106 104 SER . 52113 1 107 105 LYS . 52113 1 108 106 ILE . 52113 1 109 107 CYS . 52113 1 110 108 VAL . 52113 1 111 109 ASN . 52113 1 112 110 GLY . 52113 1 113 111 ASP . 52113 1 114 112 ASP . 52113 1 115 113 ALA . 52113 1 116 114 HIS . 52113 1 117 115 PRO . 52113 1 118 116 LEU . 52113 1 119 117 TRP . 52113 1 120 118 LYS . 52113 1 121 119 TRP . 52113 1 122 120 MET . 52113 1 123 121 LYS . 52113 1 124 122 ILE . 52113 1 125 123 GLN . 52113 1 126 124 PRO . 52113 1 127 125 LYS . 52113 1 128 126 GLY . 52113 1 129 127 LYS . 52113 1 130 128 GLY . 52113 1 131 129 ILE . 52113 1 132 130 LEU . 52113 1 133 131 GLY . 52113 1 134 132 ASN . 52113 1 135 133 ALA . 52113 1 136 134 ILE . 52113 1 137 135 LYS . 52113 1 138 136 TRP . 52113 1 139 137 ASN . 52113 1 140 138 PHE . 52113 1 141 139 THR . 52113 1 142 140 LYS . 52113 1 143 141 PHE . 52113 1 144 142 LEU . 52113 1 145 143 ILE . 52113 1 146 144 ASP . 52113 1 147 145 LYS . 52113 1 148 146 ASN . 52113 1 149 147 GLY . 52113 1 150 148 CYS . 52113 1 151 149 VAL . 52113 1 152 150 VAL . 52113 1 153 151 LYS . 52113 1 154 152 LYS . 52113 1 155 153 TYR . 52113 1 156 154 GLY . 52113 1 157 155 PRO . 52113 1 158 156 MET . 52113 1 159 157 GLU . 52113 1 160 158 GLU . 52113 1 161 159 PRO . 52113 1 162 160 LEU . 52113 1 163 161 VAL . 52113 1 164 162 ILE . 52113 1 165 163 GLU . 52113 1 166 164 LYS . 52113 1 167 165 ASP . 52113 1 168 166 LEU . 52113 1 169 167 PRO . 52113 1 170 168 HIS . 52113 1 171 169 TYR . 52113 1 172 170 PHE . 52113 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 52113 1 . ALA 2 2 52113 1 . MET 3 3 52113 1 . CYS 4 4 52113 1 . ALA 5 5 52113 1 . SER 6 6 52113 1 . ARG 7 7 52113 1 . ASP 8 8 52113 1 . ASP 9 9 52113 1 . TRP 10 10 52113 1 . ARG 11 11 52113 1 . CYS 12 12 52113 1 . ALA 13 13 52113 1 . ARG 14 14 52113 1 . SER 15 15 52113 1 . MET 16 16 52113 1 . HIS 17 17 52113 1 . GLU 18 18 52113 1 . PHE 19 19 52113 1 . SER 20 20 52113 1 . ALA 21 21 52113 1 . LYS 22 22 52113 1 . ASP 23 23 52113 1 . ILE 24 24 52113 1 . ASP 25 25 52113 1 . GLY 26 26 52113 1 . HIS 27 27 52113 1 . MET 28 28 52113 1 . VAL 29 29 52113 1 . ASN 30 30 52113 1 . LEU 31 31 52113 1 . ASP 32 32 52113 1 . LYS 33 33 52113 1 . TYR 34 34 52113 1 . ARG 35 35 52113 1 . GLY 36 36 52113 1 . PHE 37 37 52113 1 . VAL 38 38 52113 1 . CYS 39 39 52113 1 . ILE 40 40 52113 1 . VAL 41 41 52113 1 . THR 42 42 52113 1 . ASN 43 43 52113 1 . VAL 44 44 52113 1 . ALA 45 45 52113 1 . SER 46 46 52113 1 . GLN 47 47 52113 1 . CYS 48 48 52113 1 . GLY 49 49 52113 1 . LYS 50 50 52113 1 . THR 51 51 52113 1 . GLU 52 52 52113 1 . VAL 53 53 52113 1 . ASN 54 54 52113 1 . TYR 55 55 52113 1 . THR 56 56 52113 1 . GLN 57 57 52113 1 . LEU 58 58 52113 1 . VAL 59 59 52113 1 . ASP 60 60 52113 1 . LEU 61 61 52113 1 . HIS 62 62 52113 1 . ALA 63 63 52113 1 . ARG 64 64 52113 1 . TYR 65 65 52113 1 . ALA 66 66 52113 1 . GLU 67 67 52113 1 . CYS 68 68 52113 1 . GLY 69 69 52113 1 . LEU 70 70 52113 1 . ARG 71 71 52113 1 . ILE 72 72 52113 1 . LEU 73 73 52113 1 . ALA 74 74 52113 1 . PHE 75 75 52113 1 . PRO 76 76 52113 1 . CYS 77 77 52113 1 . ASN 78 78 52113 1 . GLN 79 79 52113 1 . PHE 80 80 52113 1 . GLY 81 81 52113 1 . LYS 82 82 52113 1 . GLN 83 83 52113 1 . GLU 84 84 52113 1 . PRO 85 85 52113 1 . GLY 86 86 52113 1 . SER 87 87 52113 1 . ASN 88 88 52113 1 . GLU 89 89 52113 1 . GLU 90 90 52113 1 . ILE 91 91 52113 1 . LYS 92 92 52113 1 . GLU 93 93 52113 1 . PHE 94 94 52113 1 . ALA 95 95 52113 1 . ALA 96 96 52113 1 . GLY 97 97 52113 1 . TYR 98 98 52113 1 . ASN 99 99 52113 1 . VAL 100 100 52113 1 . LYS 101 101 52113 1 . PHE 102 102 52113 1 . ASP 103 103 52113 1 . MET 104 104 52113 1 . PHE 105 105 52113 1 . SER 106 106 52113 1 . LYS 107 107 52113 1 . ILE 108 108 52113 1 . CYS 109 109 52113 1 . VAL 110 110 52113 1 . ASN 111 111 52113 1 . GLY 112 112 52113 1 . ASP 113 113 52113 1 . ASP 114 114 52113 1 . ALA 115 115 52113 1 . HIS 116 116 52113 1 . PRO 117 117 52113 1 . LEU 118 118 52113 1 . TRP 119 119 52113 1 . LYS 120 120 52113 1 . TRP 121 121 52113 1 . MET 122 122 52113 1 . LYS 123 123 52113 1 . ILE 124 124 52113 1 . GLN 125 125 52113 1 . PRO 126 126 52113 1 . LYS 127 127 52113 1 . GLY 128 128 52113 1 . LYS 129 129 52113 1 . GLY 130 130 52113 1 . ILE 131 131 52113 1 . LEU 132 132 52113 1 . GLY 133 133 52113 1 . ASN 134 134 52113 1 . ALA 135 135 52113 1 . ILE 136 136 52113 1 . LYS 137 137 52113 1 . TRP 138 138 52113 1 . ASN 139 139 52113 1 . PHE 140 140 52113 1 . THR 141 141 52113 1 . LYS 142 142 52113 1 . PHE 143 143 52113 1 . LEU 144 144 52113 1 . ILE 145 145 52113 1 . ASP 146 146 52113 1 . LYS 147 147 52113 1 . ASN 148 148 52113 1 . GLY 149 149 52113 1 . CYS 150 150 52113 1 . VAL 151 151 52113 1 . VAL 152 152 52113 1 . LYS 153 153 52113 1 . LYS 154 154 52113 1 . TYR 155 155 52113 1 . GLY 156 156 52113 1 . PRO 157 157 52113 1 . MET 158 158 52113 1 . GLU 159 159 52113 1 . GLU 160 160 52113 1 . PRO 161 161 52113 1 . LEU 162 162 52113 1 . VAL 163 163 52113 1 . ILE 164 164 52113 1 . GLU 165 165 52113 1 . LYS 166 166 52113 1 . ASP 167 167 52113 1 . LEU 168 168 52113 1 . PRO 169 169 52113 1 . HIS 170 170 52113 1 . TYR 171 171 52113 1 . PHE 172 172 52113 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 52113 _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 . . . . . . . . . . . . . 52113 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 52113 _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 . . . 52113 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52113 _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 R152K' '[U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52113 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52113 1 3 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 52113 1 4 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 52113 1 5 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 52113 1 6 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 52113 1 7 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52113 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 52113 _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 52113 1 pressure 1 . atm 52113 1 temperature 298 . K 52113 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52113 _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 . 52113 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52113 _Software.ID 2 _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 . 52113 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52113 _Software.ID 3 _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' . 52113 3 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 52113 _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_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52113 _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 . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52113 1 2 '3D 15N-separated NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52113 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 52113 _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 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . 52113 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 52113 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 52113 _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' . . . 52113 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 3 $software_3 . . 52113 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET H H 1 8.520 0.000 . 1 . . . . . 1 MET H . 52113 1 2 . 1 . 1 3 3 MET N N 15 118.850 0.000 . 1 . . . . . 1 MET N . 52113 1 3 . 1 . 1 4 4 CYS H H 1 8.292 0.000 . 1 . . . . . 2 CYS H . 52113 1 4 . 1 . 1 4 4 CYS N N 15 120.626 0.000 . 1 . . . . . 2 CYS N . 52113 1 5 . 1 . 1 5 5 ALA H H 1 8.616 0.000 . 1 . . . . . 3 ALA H . 52113 1 6 . 1 . 1 5 5 ALA N N 15 127.607 0.000 . 1 . . . . . 3 ALA N . 52113 1 7 . 1 . 1 6 6 SER H H 1 8.327 0.000 . 1 . . . . . 4 SER H . 52113 1 8 . 1 . 1 6 6 SER N N 15 114.535 0.000 . 1 . . . . . 4 SER N . 52113 1 9 . 1 . 1 7 7 ARG H H 1 8.184 0.000 . 1 . . . . . 5 ARG H . 52113 1 10 . 1 . 1 7 7 ARG N N 15 121.861 0.000 . 1 . . . . . 5 ARG N . 52113 1 11 . 1 . 1 8 8 ASP H H 1 8.277 0.000 . 1 . . . . . 6 ASP H . 52113 1 12 . 1 . 1 8 8 ASP N N 15 119.609 0.000 . 1 . . . . . 6 ASP N . 52113 1 13 . 1 . 1 9 9 ASP H H 1 8.038 0.000 . 1 . . . . . 7 ASP H . 52113 1 14 . 1 . 1 9 9 ASP N N 15 120.749 0.000 . 1 . . . . . 7 ASP N . 52113 1 15 . 1 . 1 10 10 TRP H H 1 7.705 0.000 . 1 . . . . . 8 TRP H . 52113 1 16 . 1 . 1 10 10 TRP HE1 H 1 10.356 0.000 . 1 . . . . . 8 TRP HE1 . 52113 1 17 . 1 . 1 10 10 TRP N N 15 122.587 0.000 . 1 . . . . . 8 TRP N . 52113 1 18 . 1 . 1 10 10 TRP NE1 N 15 130.403 0.000 . 1 . . . . . 8 TRP NE1 . 52113 1 19 . 1 . 1 11 11 ARG H H 1 6.946 0.000 . 1 . . . . . 9 ARG H . 52113 1 20 . 1 . 1 11 11 ARG N N 15 119.371 0.000 . 1 . . . . . 9 ARG N . 52113 1 21 . 1 . 1 12 12 CYS H H 1 7.546 0.000 . 1 . . . . . 10 CYS H . 52113 1 22 . 1 . 1 12 12 CYS N N 15 113.628 0.000 . 1 . . . . . 10 CYS N . 52113 1 23 . 1 . 1 13 13 ALA H H 1 7.306 0.000 . 1 . . . . . 11 ALA H . 52113 1 24 . 1 . 1 13 13 ALA N N 15 123.622 0.000 . 1 . . . . . 11 ALA N . 52113 1 25 . 1 . 1 14 14 ARG H H 1 9.330 0.000 . 1 . . . . . 12 ARG H . 52113 1 26 . 1 . 1 14 14 ARG N N 15 120.824 0.000 . 1 . . . . . 12 ARG N . 52113 1 27 . 1 . 1 15 15 SER H H 1 7.000 0.000 . 1 . . . . . 13 SER H . 52113 1 28 . 1 . 1 15 15 SER N N 15 112.323 0.000 . 1 . . . . . 13 SER N . 52113 1 29 . 1 . 1 16 16 MET H H 1 9.386 0.000 . 1 . . . . . 14 MET H . 52113 1 30 . 1 . 1 16 16 MET N N 15 126.118 0.000 . 1 . . . . . 14 MET N . 52113 1 31 . 1 . 1 17 17 HIS H H 1 7.598 0.000 . 1 . . . . . 15 HIS H . 52113 1 32 . 1 . 1 17 17 HIS N N 15 113.288 0.000 . 1 . . . . . 15 HIS N . 52113 1 33 . 1 . 1 18 18 GLU H H 1 7.011 0.000 . 1 . . . . . 16 GLU H . 52113 1 34 . 1 . 1 18 18 GLU N N 15 115.541 0.000 . 1 . . . . . 16 GLU N . 52113 1 35 . 1 . 1 19 19 PHE H H 1 7.554 0.000 . 1 . . . . . 17 PHE H . 52113 1 36 . 1 . 1 19 19 PHE N N 15 117.099 0.000 . 1 . . . . . 17 PHE N . 52113 1 37 . 1 . 1 20 20 SER H H 1 8.888 0.000 . 1 . . . . . 18 SER H . 52113 1 38 . 1 . 1 20 20 SER N N 15 114.615 0.000 . 1 . . . . . 18 SER N . 52113 1 39 . 1 . 1 21 21 ALA H H 1 9.271 0.000 . 1 . . . . . 19 ALA H . 52113 1 40 . 1 . 1 21 21 ALA N N 15 121.417 0.000 . 1 . . . . . 19 ALA N . 52113 1 41 . 1 . 1 22 22 LYS H H 1 9.088 0.000 . 1 . . . . . 20 LYS H . 52113 1 42 . 1 . 1 22 22 LYS N N 15 121.916 0.000 . 1 . . . . . 20 LYS N . 52113 1 43 . 1 . 1 23 23 ASP H H 1 9.833 0.000 . 1 . . . . . 21 ASP H . 52113 1 44 . 1 . 1 23 23 ASP N N 15 128.163 0.000 . 1 . . . . . 21 ASP N . 52113 1 45 . 1 . 1 24 24 ILE H H 1 7.600 0.000 . 1 . . . . . 22 ILE H . 52113 1 46 . 1 . 1 24 24 ILE N N 15 121.007 0.000 . 1 . . . . . 22 ILE N . 52113 1 47 . 1 . 1 25 25 ASP H H 1 7.573 0.000 . 1 . . . . . 23 ASP H . 52113 1 48 . 1 . 1 25 25 ASP N N 15 120.110 0.000 . 1 . . . . . 23 ASP N . 52113 1 49 . 1 . 1 26 26 GLY H H 1 8.125 0.000 . 1 . . . . . 24 GLY H . 52113 1 50 . 1 . 1 26 26 GLY N N 15 107.841 0.000 . 1 . . . . . 24 GLY N . 52113 1 51 . 1 . 1 27 27 HIS H H 1 8.499 0.000 . 1 . . . . . 25 HIS H . 52113 1 52 . 1 . 1 27 27 HIS N N 15 121.668 0.000 . 1 . . . . . 25 HIS N . 52113 1 53 . 1 . 1 28 28 MET H H 1 9.101 0.000 . 1 . . . . . 26 MET H . 52113 1 54 . 1 . 1 28 28 MET N N 15 125.065 0.000 . 1 . . . . . 26 MET N . 52113 1 55 . 1 . 1 29 29 VAL H H 1 9.059 0.000 . 1 . . . . . 27 VAL H . 52113 1 56 . 1 . 1 29 29 VAL N N 15 129.474 0.000 . 1 . . . . . 27 VAL N . 52113 1 57 . 1 . 1 30 30 ASN H H 1 8.709 0.000 . 1 . . . . . 28 ASN H . 52113 1 58 . 1 . 1 30 30 ASN N N 15 125.861 0.000 . 1 . . . . . 28 ASN N . 52113 1 59 . 1 . 1 31 31 LEU H H 1 9.045 0.000 . 1 . . . . . 29 LEU H . 52113 1 60 . 1 . 1 31 31 LEU N N 15 123.867 0.000 . 1 . . . . . 29 LEU N . 52113 1 61 . 1 . 1 32 32 ASP H H 1 8.519 0.000 . 1 . . . . . 30 ASP H . 52113 1 62 . 1 . 1 32 32 ASP N N 15 121.269 0.000 . 1 . . . . . 30 ASP N . 52113 1 63 . 1 . 1 33 33 LYS H H 1 7.796 0.000 . 1 . . . . . 31 LYS H . 52113 1 64 . 1 . 1 33 33 LYS N N 15 120.590 0.000 . 1 . . . . . 31 LYS N . 52113 1 65 . 1 . 1 34 34 TYR H H 1 7.649 0.000 . 1 . . . . . 32 TYR H . 52113 1 66 . 1 . 1 34 34 TYR N N 15 118.112 0.000 . 1 . . . . . 32 TYR N . 52113 1 67 . 1 . 1 35 35 ARG H H 1 7.219 0.000 . 1 . . . . . 33 ARG H . 52113 1 68 . 1 . 1 35 35 ARG N N 15 123.700 0.000 . 1 . . . . . 33 ARG N . 52113 1 69 . 1 . 1 36 36 GLY H H 1 8.730 0.000 . 1 . . . . . 34 GLY H . 52113 1 70 . 1 . 1 36 36 GLY N N 15 113.342 0.000 . 1 . . . . . 34 GLY N . 52113 1 71 . 1 . 1 37 37 PHE H H 1 8.332 0.000 . 1 . . . . . 35 PHE H . 52113 1 72 . 1 . 1 37 37 PHE N N 15 119.668 0.000 . 1 . . . . . 35 PHE N . 52113 1 73 . 1 . 1 38 38 VAL H H 1 8.173 0.000 . 1 . . . . . 36 VAL H . 52113 1 74 . 1 . 1 38 38 VAL N N 15 122.529 0.000 . 1 . . . . . 36 VAL N . 52113 1 75 . 1 . 1 39 39 CYS H H 1 9.028 0.000 . 1 . . . . . 37 CYS H . 52113 1 76 . 1 . 1 39 39 CYS N N 15 121.228 0.000 . 1 . . . . . 37 CYS N . 52113 1 77 . 1 . 1 40 40 ILE H H 1 8.441 0.000 . 1 . . . . . 38 ILE H . 52113 1 78 . 1 . 1 40 40 ILE N N 15 121.791 0.000 . 1 . . . . . 38 ILE N . 52113 1 79 . 1 . 1 41 41 VAL H H 1 9.298 0.000 . 1 . . . . . 39 VAL H . 52113 1 80 . 1 . 1 41 41 VAL N N 15 128.170 0.000 . 1 . . . . . 39 VAL N . 52113 1 81 . 1 . 1 42 42 THR H H 1 9.037 0.000 . 1 . . . . . 40 THR H . 52113 1 82 . 1 . 1 42 42 THR N N 15 120.817 0.000 . 1 . . . . . 40 THR N . 52113 1 83 . 1 . 1 43 43 ASN H H 1 8.864 0.000 . 1 . . . . . 41 ASN H . 52113 1 84 . 1 . 1 43 43 ASN N N 15 125.931 0.000 . 1 . . . . . 41 ASN N . 52113 1 85 . 1 . 1 44 44 VAL H H 1 8.131 0.000 . 1 . . . . . 42 VAL H . 52113 1 86 . 1 . 1 44 44 VAL N N 15 113.374 0.000 . 1 . . . . . 42 VAL N . 52113 1 87 . 1 . 1 45 45 ALA H H 1 6.351 0.000 . 1 . . . . . 43 ALA H . 52113 1 88 . 1 . 1 45 45 ALA N N 15 119.635 0.000 . 1 . . . . . 43 ALA N . 52113 1 89 . 1 . 1 46 46 SER H H 1 7.934 0.000 . 1 . . . . . 44 SER H . 52113 1 90 . 1 . 1 46 46 SER N N 15 119.022 0.000 . 1 . . . . . 44 SER N . 52113 1 91 . 1 . 1 47 47 GLN H H 1 8.404 0.000 . 1 . . . . . 45 GLN H . 52113 1 92 . 1 . 1 47 47 GLN N N 15 119.005 0.000 . 1 . . . . . 45 GLN N . 52113 1 93 . 1 . 1 48 48 CYS H H 1 7.706 0.000 . 1 . . . . . 46 CYS H . 52113 1 94 . 1 . 1 48 48 CYS N N 15 120.449 0.000 . 1 . . . . . 46 CYS N . 52113 1 95 . 1 . 1 51 51 THR H H 1 8.216 0.000 . 1 . . . . . 49 THR H . 52113 1 96 . 1 . 1 51 51 THR N N 15 123.053 0.000 . 1 . . . . . 49 THR N . 52113 1 97 . 1 . 1 52 52 GLU H H 1 8.846 0.000 . 1 . . . . . 50 GLU H . 52113 1 98 . 1 . 1 52 52 GLU N N 15 121.826 0.000 . 1 . . . . . 50 GLU N . 52113 1 99 . 1 . 1 53 53 VAL H H 1 8.518 0.000 . 1 . . . . . 51 VAL H . 52113 1 100 . 1 . 1 53 53 VAL N N 15 120.343 0.000 . 1 . . . . . 51 VAL N . 52113 1 101 . 1 . 1 54 54 ASN H H 1 7.313 0.000 . 1 . . . . . 52 ASN H . 52113 1 102 . 1 . 1 54 54 ASN N N 15 116.545 0.000 . 1 . . . . . 52 ASN N . 52113 1 103 . 1 . 1 55 55 TYR H H 1 8.563 0.000 . 1 . . . . . 53 TYR H . 52113 1 104 . 1 . 1 55 55 TYR N N 15 116.559 0.000 . 1 . . . . . 53 TYR N . 52113 1 105 . 1 . 1 56 56 THR H H 1 8.064 0.000 . 1 . . . . . 54 THR H . 52113 1 106 . 1 . 1 56 56 THR N N 15 108.700 0.000 . 1 . . . . . 54 THR N . 52113 1 107 . 1 . 1 57 57 GLN H H 1 7.777 0.000 . 1 . . . . . 55 GLN H . 52113 1 108 . 1 . 1 57 57 GLN N N 15 119.856 0.000 . 1 . . . . . 55 GLN N . 52113 1 109 . 1 . 1 58 58 LEU H H 1 8.606 0.000 . 1 . . . . . 56 LEU H . 52113 1 110 . 1 . 1 58 58 LEU N N 15 120.468 0.000 . 1 . . . . . 56 LEU N . 52113 1 111 . 1 . 1 59 59 VAL H H 1 8.413 0.000 . 1 . . . . . 57 VAL H . 52113 1 112 . 1 . 1 59 59 VAL N N 15 119.613 0.000 . 1 . . . . . 57 VAL N . 52113 1 113 . 1 . 1 60 60 ASP H H 1 7.735 0.000 . 1 . . . . . 58 ASP H . 52113 1 114 . 1 . 1 60 60 ASP N N 15 120.802 0.000 . 1 . . . . . 58 ASP N . 52113 1 115 . 1 . 1 61 61 LEU H H 1 8.557 0.000 . 1 . . . . . 59 LEU H . 52113 1 116 . 1 . 1 61 61 LEU N N 15 118.060 0.000 . 1 . . . . . 59 LEU N . 52113 1 117 . 1 . 1 62 62 HIS H H 1 8.700 0.000 . 1 . . . . . 60 HIS H . 52113 1 118 . 1 . 1 62 62 HIS N N 15 118.911 0.000 . 1 . . . . . 60 HIS N . 52113 1 119 . 1 . 1 63 63 ALA H H 1 8.823 0.000 . 1 . . . . . 61 ALA H . 52113 1 120 . 1 . 1 63 63 ALA N N 15 120.672 0.000 . 1 . . . . . 61 ALA N . 52113 1 121 . 1 . 1 64 64 ARG H H 1 7.955 0.000 . 1 . . . . . 62 ARG H . 52113 1 122 . 1 . 1 64 64 ARG N N 15 114.997 0.000 . 1 . . . . . 62 ARG N . 52113 1 123 . 1 . 1 65 65 TYR H H 1 8.369 0.000 . 1 . . . . . 63 TYR H . 52113 1 124 . 1 . 1 65 65 TYR N N 15 113.066 0.000 . 1 . . . . . 63 TYR N . 52113 1 125 . 1 . 1 66 66 ALA H H 1 8.907 0.000 . 1 . . . . . 64 ALA H . 52113 1 126 . 1 . 1 66 66 ALA N N 15 129.952 0.000 . 1 . . . . . 64 ALA N . 52113 1 127 . 1 . 1 67 67 GLU H H 1 8.838 0.000 . 1 . . . . . 65 GLU H . 52113 1 128 . 1 . 1 67 67 GLU N N 15 116.484 0.000 . 1 . . . . . 65 GLU N . 52113 1 129 . 1 . 1 68 68 CYS H H 1 7.523 0.000 . 1 . . . . . 66 CYS H . 52113 1 130 . 1 . 1 68 68 CYS N N 15 115.776 0.000 . 1 . . . . . 66 CYS N . 52113 1 131 . 1 . 1 69 69 GLY H H 1 7.721 0.000 . 1 . . . . . 67 GLY H . 52113 1 132 . 1 . 1 69 69 GLY N N 15 104.782 0.000 . 1 . . . . . 67 GLY N . 52113 1 133 . 1 . 1 70 70 LEU H H 1 7.646 0.000 . 1 . . . . . 68 LEU H . 52113 1 134 . 1 . 1 70 70 LEU N N 15 120.805 0.000 . 1 . . . . . 68 LEU N . 52113 1 135 . 1 . 1 71 71 ARG H H 1 9.632 0.000 . 1 . . . . . 69 ARG H . 52113 1 136 . 1 . 1 71 71 ARG N N 15 127.917 0.000 . 1 . . . . . 69 ARG N . 52113 1 137 . 1 . 1 72 72 ILE H H 1 8.400 0.000 . 1 . . . . . 70 ILE H . 52113 1 138 . 1 . 1 72 72 ILE N N 15 119.627 0.000 . 1 . . . . . 70 ILE N . 52113 1 139 . 1 . 1 73 73 LEU H H 1 8.985 0.000 . 1 . . . . . 71 LEU H . 52113 1 140 . 1 . 1 73 73 LEU N N 15 128.383 0.000 . 1 . . . . . 71 LEU N . 52113 1 141 . 1 . 1 74 74 ALA H H 1 8.878 0.000 . 1 . . . . . 72 ALA H . 52113 1 142 . 1 . 1 74 74 ALA N N 15 124.845 0.000 . 1 . . . . . 72 ALA N . 52113 1 143 . 1 . 1 75 75 PHE H H 1 9.436 0.000 . 1 . . . . . 73 PHE H . 52113 1 144 . 1 . 1 75 75 PHE N N 15 122.189 0.000 . 1 . . . . . 73 PHE N . 52113 1 145 . 1 . 1 77 77 CYS H H 1 8.010 0.000 . 1 . . . . . 75 CYS H . 52113 1 146 . 1 . 1 77 77 CYS N N 15 120.215 0.000 . 1 . . . . . 75 CYS N . 52113 1 147 . 1 . 1 78 78 ASN H H 1 9.830 0.000 . 1 . . . . . 76 ASN H . 52113 1 148 . 1 . 1 78 78 ASN N N 15 128.345 0.000 . 1 . . . . . 76 ASN N . 52113 1 149 . 1 . 1 79 79 GLN H H 1 7.291 0.000 . 1 . . . . . 77 GLN H . 52113 1 150 . 1 . 1 79 79 GLN N N 15 114.869 0.000 . 1 . . . . . 77 GLN N . 52113 1 151 . 1 . 1 80 80 PHE H H 1 8.095 0.000 . 1 . . . . . 78 PHE H . 52113 1 152 . 1 . 1 80 80 PHE N N 15 120.659 0.000 . 1 . . . . . 78 PHE N . 52113 1 153 . 1 . 1 81 81 GLY H H 1 8.518 0.000 . 1 . . . . . 79 GLY H . 52113 1 154 . 1 . 1 81 81 GLY N N 15 110.282 0.000 . 1 . . . . . 79 GLY N . 52113 1 155 . 1 . 1 82 82 LYS H H 1 7.119 0.000 . 1 . . . . . 80 LYS H . 52113 1 156 . 1 . 1 82 82 LYS N N 15 113.020 0.000 . 1 . . . . . 80 LYS N . 52113 1 157 . 1 . 1 83 83 GLN H H 1 6.230 0.000 . 1 . . . . . 81 GLN H . 52113 1 158 . 1 . 1 83 83 GLN N N 15 113.389 0.000 . 1 . . . . . 81 GLN N . 52113 1 159 . 1 . 1 84 84 GLU H H 1 9.140 0.000 . 1 . . . . . 82 GLU H . 52113 1 160 . 1 . 1 84 84 GLU N N 15 122.199 0.000 . 1 . . . . . 82 GLU N . 52113 1 161 . 1 . 1 86 86 GLY H H 1 9.165 0.000 . 1 . . . . . 84 GLY H . 52113 1 162 . 1 . 1 86 86 GLY N N 15 110.905 0.000 . 1 . . . . . 84 GLY N . 52113 1 163 . 1 . 1 87 87 SER H H 1 8.689 0.000 . 1 . . . . . 85 SER H . 52113 1 164 . 1 . 1 87 87 SER N N 15 115.541 0.000 . 1 . . . . . 85 SER N . 52113 1 165 . 1 . 1 88 88 ASN H H 1 8.856 0.000 . 1 . . . . . 86 ASN H . 52113 1 166 . 1 . 1 88 88 ASN N N 15 119.101 0.000 . 1 . . . . . 86 ASN N . 52113 1 167 . 1 . 1 89 89 GLU H H 1 8.645 0.000 . 1 . . . . . 87 GLU H . 52113 1 168 . 1 . 1 89 89 GLU N N 15 118.315 0.000 . 1 . . . . . 87 GLU N . 52113 1 169 . 1 . 1 90 90 GLU H H 1 7.716 0.000 . 1 . . . . . 88 GLU H . 52113 1 170 . 1 . 1 90 90 GLU N N 15 121.707 0.000 . 1 . . . . . 88 GLU N . 52113 1 171 . 1 . 1 91 91 ILE H H 1 8.585 0.000 . 1 . . . . . 89 ILE H . 52113 1 172 . 1 . 1 91 91 ILE N N 15 124.836 0.000 . 1 . . . . . 89 ILE N . 52113 1 173 . 1 . 1 92 92 LYS H H 1 8.433 0.000 . 1 . . . . . 90 LYS H . 52113 1 174 . 1 . 1 92 92 LYS N N 15 121.367 0.000 . 1 . . . . . 90 LYS N . 52113 1 175 . 1 . 1 93 93 GLU H H 1 7.510 0.000 . 1 . . . . . 91 GLU H . 52113 1 176 . 1 . 1 93 93 GLU N N 15 118.893 0.000 . 1 . . . . . 91 GLU N . 52113 1 177 . 1 . 1 94 94 PHE H H 1 8.415 0.000 . 1 . . . . . 92 PHE H . 52113 1 178 . 1 . 1 94 94 PHE N N 15 124.258 0.000 . 1 . . . . . 92 PHE N . 52113 1 179 . 1 . 1 95 95 ALA H H 1 8.896 0.000 . 1 . . . . . 93 ALA H . 52113 1 180 . 1 . 1 95 95 ALA N N 15 122.800 0.000 . 1 . . . . . 93 ALA N . 52113 1 181 . 1 . 1 96 96 ALA H H 1 7.924 0.000 . 1 . . . . . 94 ALA H . 52113 1 182 . 1 . 1 96 96 ALA N N 15 121.572 0.000 . 1 . . . . . 94 ALA N . 52113 1 183 . 1 . 1 97 97 GLY H H 1 7.664 0.000 . 1 . . . . . 95 GLY H . 52113 1 184 . 1 . 1 97 97 GLY N N 15 107.817 0.000 . 1 . . . . . 95 GLY N . 52113 1 185 . 1 . 1 98 98 TYR H H 1 7.173 0.000 . 1 . . . . . 96 TYR H . 52113 1 186 . 1 . 1 98 98 TYR N N 15 117.803 0.000 . 1 . . . . . 96 TYR N . 52113 1 187 . 1 . 1 99 99 ASN H H 1 8.062 0.000 . 1 . . . . . 97 ASN H . 52113 1 188 . 1 . 1 99 99 ASN N N 15 114.455 0.000 . 1 . . . . . 97 ASN N . 52113 1 189 . 1 . 1 100 100 VAL H H 1 6.802 0.000 . 1 . . . . . 98 VAL H . 52113 1 190 . 1 . 1 100 100 VAL N N 15 115.621 0.000 . 1 . . . . . 98 VAL N . 52113 1 191 . 1 . 1 101 101 LYS H H 1 9.657 0.000 . 1 . . . . . 99 LYS H . 52113 1 192 . 1 . 1 101 101 LYS N N 15 127.027 0.000 . 1 . . . . . 99 LYS N . 52113 1 193 . 1 . 1 102 102 PHE H H 1 6.301 0.000 . 1 . . . . . 100 PHE H . 52113 1 194 . 1 . 1 102 102 PHE N N 15 117.162 0.000 . 1 . . . . . 100 PHE N . 52113 1 195 . 1 . 1 103 103 ASP H H 1 8.128 0.000 . 1 . . . . . 101 ASP H . 52113 1 196 . 1 . 1 103 103 ASP N N 15 118.620 0.000 . 1 . . . . . 101 ASP N . 52113 1 197 . 1 . 1 104 104 MET H H 1 8.158 0.000 . 1 . . . . . 102 MET H . 52113 1 198 . 1 . 1 104 104 MET N N 15 121.525 0.000 . 1 . . . . . 102 MET N . 52113 1 199 . 1 . 1 105 105 PHE H H 1 8.502 0.000 . 1 . . . . . 103 PHE H . 52113 1 200 . 1 . 1 105 105 PHE N N 15 123.249 0.000 . 1 . . . . . 103 PHE N . 52113 1 201 . 1 . 1 106 106 SER H H 1 7.792 0.000 . 1 . . . . . 104 SER H . 52113 1 202 . 1 . 1 106 106 SER N N 15 110.125 0.000 . 1 . . . . . 104 SER N . 52113 1 203 . 1 . 1 107 107 LYS H H 1 8.385 0.000 . 1 . . . . . 105 LYS H . 52113 1 204 . 1 . 1 107 107 LYS N N 15 122.827 0.000 . 1 . . . . . 105 LYS N . 52113 1 205 . 1 . 1 108 108 ILE H H 1 8.381 0.000 . 1 . . . . . 106 ILE H . 52113 1 206 . 1 . 1 108 108 ILE N N 15 118.849 0.000 . 1 . . . . . 106 ILE N . 52113 1 207 . 1 . 1 109 109 CYS H H 1 8.684 0.000 . 1 . . . . . 107 CYS H . 52113 1 208 . 1 . 1 109 109 CYS N N 15 117.330 0.000 . 1 . . . . . 107 CYS N . 52113 1 209 . 1 . 1 110 110 VAL H H 1 7.976 0.000 . 1 . . . . . 108 VAL H . 52113 1 210 . 1 . 1 110 110 VAL N N 15 113.512 0.000 . 1 . . . . . 108 VAL N . 52113 1 211 . 1 . 1 111 111 ASN H H 1 8.256 0.000 . 1 . . . . . 109 ASN H . 52113 1 212 . 1 . 1 111 111 ASN N N 15 119.233 0.000 . 1 . . . . . 109 ASN N . 52113 1 213 . 1 . 1 114 114 ASP H H 1 8.681 0.000 . 1 . . . . . 112 ASP H . 52113 1 214 . 1 . 1 114 114 ASP N N 15 117.750 0.000 . 1 . . . . . 112 ASP N . 52113 1 215 . 1 . 1 115 115 ALA H H 1 6.909 0.000 . 1 . . . . . 113 ALA H . 52113 1 216 . 1 . 1 115 115 ALA N N 15 120.925 0.000 . 1 . . . . . 113 ALA N . 52113 1 217 . 1 . 1 116 116 HIS H H 1 7.764 0.000 . 1 . . . . . 114 HIS H . 52113 1 218 . 1 . 1 116 116 HIS N N 15 122.792 0.000 . 1 . . . . . 114 HIS N . 52113 1 219 . 1 . 1 118 118 LEU H H 1 10.322 0.000 . 1 . . . . . 116 LEU H . 52113 1 220 . 1 . 1 118 118 LEU N N 15 119.736 0.000 . 1 . . . . . 116 LEU N . 52113 1 221 . 1 . 1 119 119 TRP H H 1 7.325 0.000 . 1 . . . . . 117 TRP H . 52113 1 222 . 1 . 1 119 119 TRP N N 15 118.736 0.000 . 1 . . . . . 117 TRP N . 52113 1 223 . 1 . 1 120 120 LYS H H 1 7.411 0.000 . 1 . . . . . 118 LYS H . 52113 1 224 . 1 . 1 120 120 LYS N N 15 118.011 0.000 . 1 . . . . . 118 LYS N . 52113 1 225 . 1 . 1 121 121 TRP H H 1 7.786 0.000 . 1 . . . . . 119 TRP H . 52113 1 226 . 1 . 1 121 121 TRP N N 15 117.110 0.000 . 1 . . . . . 119 TRP N . 52113 1 227 . 1 . 1 122 122 MET H H 1 8.706 0.000 . 1 . . . . . 120 MET H . 52113 1 228 . 1 . 1 122 122 MET N N 15 120.146 0.000 . 1 . . . . . 120 MET N . 52113 1 229 . 1 . 1 123 123 LYS H H 1 7.094 0.000 . 1 . . . . . 121 LYS H . 52113 1 230 . 1 . 1 123 123 LYS N N 15 111.394 0.000 . 1 . . . . . 121 LYS N . 52113 1 231 . 1 . 1 124 124 ILE H H 1 6.796 0.000 . 1 . . . . . 122 ILE H . 52113 1 232 . 1 . 1 124 124 ILE N N 15 106.262 0.000 . 1 . . . . . 122 ILE N . 52113 1 233 . 1 . 1 125 125 GLN H H 1 7.073 0.000 . 1 . . . . . 123 GLN H . 52113 1 234 . 1 . 1 125 125 GLN N N 15 122.248 0.000 . 1 . . . . . 123 GLN N . 52113 1 235 . 1 . 1 127 127 LYS H H 1 8.420 0.000 . 1 . . . . . 125 LYS H . 52113 1 236 . 1 . 1 127 127 LYS N N 15 113.785 0.000 . 1 . . . . . 125 LYS N . 52113 1 237 . 1 . 1 128 128 GLY H H 1 7.800 0.000 . 1 . . . . . 126 GLY H . 52113 1 238 . 1 . 1 128 128 GLY N N 15 106.039 0.000 . 1 . . . . . 126 GLY N . 52113 1 239 . 1 . 1 129 129 LYS H H 1 7.105 0.000 . 1 . . . . . 127 LYS H . 52113 1 240 . 1 . 1 129 129 LYS N N 15 119.071 0.000 . 1 . . . . . 127 LYS N . 52113 1 241 . 1 . 1 130 130 GLY H H 1 8.266 0.000 . 1 . . . . . 128 GLY H . 52113 1 242 . 1 . 1 130 130 GLY N N 15 109.230 0.000 . 1 . . . . . 128 GLY N . 52113 1 243 . 1 . 1 132 132 LEU H H 1 8.419 0.000 . 1 . . . . . 130 LEU H . 52113 1 244 . 1 . 1 132 132 LEU N N 15 122.378 0.000 . 1 . . . . . 130 LEU N . 52113 1 245 . 1 . 1 133 133 GLY H H 1 7.917 0.000 . 1 . . . . . 131 GLY H . 52113 1 246 . 1 . 1 133 133 GLY N N 15 109.168 0.000 . 1 . . . . . 131 GLY N . 52113 1 247 . 1 . 1 134 134 ASN H H 1 8.845 0.000 . 1 . . . . . 132 ASN H . 52113 1 248 . 1 . 1 134 134 ASN N N 15 119.632 0.000 . 1 . . . . . 132 ASN N . 52113 1 249 . 1 . 1 135 135 ALA H H 1 7.879 0.000 . 1 . . . . . 133 ALA H . 52113 1 250 . 1 . 1 135 135 ALA N N 15 121.303 0.000 . 1 . . . . . 133 ALA N . 52113 1 251 . 1 . 1 136 136 ILE H H 1 9.055 0.000 . 1 . . . . . 134 ILE H . 52113 1 252 . 1 . 1 136 136 ILE N N 15 122.228 0.000 . 1 . . . . . 134 ILE N . 52113 1 253 . 1 . 1 137 137 LYS H H 1 9.551 0.000 . 1 . . . . . 135 LYS H . 52113 1 254 . 1 . 1 137 137 LYS N N 15 127.007 0.000 . 1 . . . . . 135 LYS N . 52113 1 255 . 1 . 1 138 138 TRP H H 1 6.532 0.000 . 1 . . . . . 136 TRP H . 52113 1 256 . 1 . 1 138 138 TRP N N 15 111.321 0.000 . 1 . . . . . 136 TRP N . 52113 1 257 . 1 . 1 139 139 ASN H H 1 5.804 0.000 . 1 . . . . . 137 ASN H . 52113 1 258 . 1 . 1 139 139 ASN N N 15 116.176 0.000 . 1 . . . . . 137 ASN N . 52113 1 259 . 1 . 1 140 140 PHE H H 1 7.972 0.000 . 1 . . . . . 138 PHE H . 52113 1 260 . 1 . 1 140 140 PHE N N 15 113.719 0.000 . 1 . . . . . 138 PHE N . 52113 1 261 . 1 . 1 141 141 THR H H 1 8.582 0.000 . 1 . . . . . 139 THR H . 52113 1 262 . 1 . 1 141 141 THR N N 15 116.926 0.000 . 1 . . . . . 139 THR N . 52113 1 263 . 1 . 1 142 142 LYS H H 1 9.165 0.000 . 1 . . . . . 140 LYS H . 52113 1 264 . 1 . 1 142 142 LYS N N 15 127.257 0.000 . 1 . . . . . 140 LYS N . 52113 1 265 . 1 . 1 143 143 PHE H H 1 9.579 0.000 . 1 . . . . . 141 PHE H . 52113 1 266 . 1 . 1 143 143 PHE N N 15 120.998 0.000 . 1 . . . . . 141 PHE N . 52113 1 267 . 1 . 1 144 144 LEU H H 1 8.982 0.000 . 1 . . . . . 142 LEU H . 52113 1 268 . 1 . 1 144 144 LEU N N 15 124.862 0.000 . 1 . . . . . 142 LEU N . 52113 1 269 . 1 . 1 145 145 ILE H H 1 9.554 0.000 . 1 . . . . . 143 ILE H . 52113 1 270 . 1 . 1 145 145 ILE N N 15 131.092 0.000 . 1 . . . . . 143 ILE N . 52113 1 271 . 1 . 1 146 146 ASP H H 1 8.661 0.000 . 1 . . . . . 144 ASP H . 52113 1 272 . 1 . 1 146 146 ASP N N 15 124.520 0.000 . 1 . . . . . 144 ASP N . 52113 1 273 . 1 . 1 147 147 LYS H H 1 8.799 0.000 . 1 . . . . . 145 LYS H . 52113 1 274 . 1 . 1 147 147 LYS N N 15 116.491 0.000 . 1 . . . . . 145 LYS N . 52113 1 275 . 1 . 1 148 148 ASN H H 1 8.149 0.000 . 1 . . . . . 146 ASN H . 52113 1 276 . 1 . 1 148 148 ASN N N 15 114.643 0.000 . 1 . . . . . 146 ASN N . 52113 1 277 . 1 . 1 149 149 GLY H H 1 8.700 0.000 . 1 . . . . . 147 GLY H . 52113 1 278 . 1 . 1 149 149 GLY N N 15 110.929 0.000 . 1 . . . . . 147 GLY N . 52113 1 279 . 1 . 1 150 150 CYS H H 1 8.538 0.000 . 1 . . . . . 148 CYS H . 52113 1 280 . 1 . 1 150 150 CYS N N 15 120.450 0.000 . 1 . . . . . 148 CYS N . 52113 1 281 . 1 . 1 151 151 VAL H H 1 8.645 0.000 . 1 . . . . . 149 VAL H . 52113 1 282 . 1 . 1 151 151 VAL N N 15 123.743 0.000 . 1 . . . . . 149 VAL N . 52113 1 283 . 1 . 1 152 152 VAL H H 1 9.145 0.000 . 1 . . . . . 150 VAL H . 52113 1 284 . 1 . 1 152 152 VAL N N 15 122.632 0.000 . 1 . . . . . 150 VAL N . 52113 1 285 . 1 . 1 153 153 LYS H H 1 7.422 0.000 . 1 . . . . . 151 LYS H . 52113 1 286 . 1 . 1 153 153 LYS N N 15 119.398 0.000 . 1 . . . . . 151 LYS N . 52113 1 287 . 1 . 1 154 154 LYS H H 1 7.808 0.000 . 1 . . . . . 152 LYS H . 52113 1 288 . 1 . 1 154 154 LYS N N 15 123.503 0.000 . 1 . . . . . 152 LYS N . 52113 1 289 . 1 . 1 155 155 TYR H H 1 9.393 0.000 . 1 . . . . . 153 TYR H . 52113 1 290 . 1 . 1 155 155 TYR N N 15 126.097 0.000 . 1 . . . . . 153 TYR N . 52113 1 291 . 1 . 1 156 156 GLY H H 1 9.380 0.000 . 1 . . . . . 154 GLY H . 52113 1 292 . 1 . 1 156 156 GLY N N 15 110.745 0.000 . 1 . . . . . 154 GLY N . 52113 1 293 . 1 . 1 158 158 MET H H 1 8.597 0.000 . 1 . . . . . 156 MET H . 52113 1 294 . 1 . 1 158 158 MET N N 15 113.334 0.000 . 1 . . . . . 156 MET N . 52113 1 295 . 1 . 1 159 159 GLU H H 1 7.895 0.000 . 1 . . . . . 157 GLU H . 52113 1 296 . 1 . 1 159 159 GLU N N 15 122.056 0.000 . 1 . . . . . 157 GLU N . 52113 1 297 . 1 . 1 160 160 GLU H H 1 9.104 0.000 . 1 . . . . . 158 GLU H . 52113 1 298 . 1 . 1 160 160 GLU N N 15 129.295 0.000 . 1 . . . . . 158 GLU N . 52113 1 299 . 1 . 1 162 162 LEU H H 1 8.536 0.000 . 1 . . . . . 160 LEU H . 52113 1 300 . 1 . 1 162 162 LEU N N 15 112.822 0.000 . 1 . . . . . 160 LEU N . 52113 1 301 . 1 . 1 163 163 VAL H H 1 8.288 0.000 . 1 . . . . . 161 VAL H . 52113 1 302 . 1 . 1 163 163 VAL N N 15 118.594 0.000 . 1 . . . . . 161 VAL N . 52113 1 303 . 1 . 1 164 164 ILE H H 1 7.862 0.000 . 1 . . . . . 162 ILE H . 52113 1 304 . 1 . 1 164 164 ILE N N 15 120.513 0.000 . 1 . . . . . 162 ILE N . 52113 1 305 . 1 . 1 165 165 GLU H H 1 7.365 0.000 . 1 . . . . . 163 GLU H . 52113 1 306 . 1 . 1 165 165 GLU N N 15 117.998 0.000 . 1 . . . . . 163 GLU N . 52113 1 307 . 1 . 1 166 166 LYS H H 1 7.448 0.000 . 1 . . . . . 164 LYS H . 52113 1 308 . 1 . 1 166 166 LYS N N 15 114.180 0.000 . 1 . . . . . 164 LYS N . 52113 1 309 . 1 . 1 167 167 ASP H H 1 7.654 0.000 . 1 . . . . . 165 ASP H . 52113 1 310 . 1 . 1 167 167 ASP N N 15 116.566 0.000 . 1 . . . . . 165 ASP N . 52113 1 311 . 1 . 1 168 168 LEU H H 1 7.126 0.000 . 1 . . . . . 166 LEU H . 52113 1 312 . 1 . 1 168 168 LEU N N 15 117.263 0.000 . 1 . . . . . 166 LEU N . 52113 1 313 . 1 . 1 170 170 HIS H H 1 7.190 0.000 . 1 . . . . . 168 HIS H . 52113 1 314 . 1 . 1 170 170 HIS N N 15 112.556 0.000 . 1 . . . . . 168 HIS N . 52113 1 315 . 1 . 1 171 171 TYR H H 1 7.847 0.000 . 1 . . . . . 169 TYR H . 52113 1 316 . 1 . 1 171 171 TYR N N 15 115.268 0.000 . 1 . . . . . 169 TYR N . 52113 1 317 . 1 . 1 172 172 PHE H H 1 6.839 0.000 . 1 . . . . . 170 PHE H . 52113 1 318 . 1 . 1 172 172 PHE N N 15 122.369 0.000 . 1 . . . . . 170 PHE N . 52113 1 stop_ save_