data_53592 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53592 _Entry.Title ; NMR Backbone Assignments of G12D KRAS4b-GppNHp harboring P121C and C118S mutations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-02-27 _Entry.Accession_date 2026-02-27 _Entry.Last_release_date 2026-02-27 _Entry.Original_release_date 2026-02-27 _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 'Alok K' Sharma . . . . 53592 2 David Turner . . . . 53592 3 'Anna E' Maciag . . . . 53592 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53592 chem_shift_perturbation 1 53592 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 268 53592 '15N chemical shifts' 130 53592 '1H chemical shifts' 130 53592 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 . . 2026-03-03 . original BMRB . 53592 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53589 'MR backbone assignments of oncogenic G12D KRAS4b-GppNHp harboring P121C and C118S mutants' 53592 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53592 _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 ; Disulfide Tethering Reveals Cryptic Pockets in Oncogenic KRAS ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Communications Chemistry' _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 'Alok K' Sharma . . . . 53592 1 2 David Turner . . . . 53592 1 3 'Anna E' Maciag . . . . 53592 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'screening, NMR, cryptic pocket, fragment-based drug design, cancer, kras' 53592 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53592 _Assembly.ID 1 _Assembly.Name 'Protein P121C KRAS G12D in complex with GppNHp and Mg2+' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Protein P121C KRAS G12D' 1 $entity_1 . . yes native no no . . . 53592 1 2 GppNHp 2 $entity_GNP . . no native no no . . . 53592 1 3 'Mg ion' 3 $entity_MG . . no native no no . . . 53592 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53592 _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 ; GMTEYKLVVVGADGVGKSAL TIQLIQNHFVDEYDPTIEDS YRKQVVIDGETCLLDILDTA GQEEYSAMRDQYMRTGEGFL CVFAINNTKSFEDIHHYREQ IKRVKDSEDVPMVLVGNKSD LCSRTVDTKQAQDLARSYGI PFIETSAKTRQGVDDAFYTL VREIRKHKEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 170 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 GLY . 53592 1 2 1 MET . 53592 1 3 2 THR . 53592 1 4 3 GLU . 53592 1 5 4 TYR . 53592 1 6 5 LYS . 53592 1 7 6 LEU . 53592 1 8 7 VAL . 53592 1 9 8 VAL . 53592 1 10 9 VAL . 53592 1 11 10 GLY . 53592 1 12 11 ALA . 53592 1 13 12 ASP . 53592 1 14 13 GLY . 53592 1 15 14 VAL . 53592 1 16 15 GLY . 53592 1 17 16 LYS . 53592 1 18 17 SER . 53592 1 19 18 ALA . 53592 1 20 19 LEU . 53592 1 21 20 THR . 53592 1 22 21 ILE . 53592 1 23 22 GLN . 53592 1 24 23 LEU . 53592 1 25 24 ILE . 53592 1 26 25 GLN . 53592 1 27 26 ASN . 53592 1 28 27 HIS . 53592 1 29 28 PHE . 53592 1 30 29 VAL . 53592 1 31 30 ASP . 53592 1 32 31 GLU . 53592 1 33 32 TYR . 53592 1 34 33 ASP . 53592 1 35 34 PRO . 53592 1 36 35 THR . 53592 1 37 36 ILE . 53592 1 38 37 GLU . 53592 1 39 38 ASP . 53592 1 40 39 SER . 53592 1 41 40 TYR . 53592 1 42 41 ARG . 53592 1 43 42 LYS . 53592 1 44 43 GLN . 53592 1 45 44 VAL . 53592 1 46 45 VAL . 53592 1 47 46 ILE . 53592 1 48 47 ASP . 53592 1 49 48 GLY . 53592 1 50 49 GLU . 53592 1 51 50 THR . 53592 1 52 51 CYS . 53592 1 53 52 LEU . 53592 1 54 53 LEU . 53592 1 55 54 ASP . 53592 1 56 55 ILE . 53592 1 57 56 LEU . 53592 1 58 57 ASP . 53592 1 59 58 THR . 53592 1 60 59 ALA . 53592 1 61 60 GLY . 53592 1 62 61 GLN . 53592 1 63 62 GLU . 53592 1 64 63 GLU . 53592 1 65 64 TYR . 53592 1 66 65 SER . 53592 1 67 66 ALA . 53592 1 68 67 MET . 53592 1 69 68 ARG . 53592 1 70 69 ASP . 53592 1 71 70 GLN . 53592 1 72 71 TYR . 53592 1 73 72 MET . 53592 1 74 73 ARG . 53592 1 75 74 THR . 53592 1 76 75 GLY . 53592 1 77 76 GLU . 53592 1 78 77 GLY . 53592 1 79 78 PHE . 53592 1 80 79 LEU . 53592 1 81 80 CYS . 53592 1 82 81 VAL . 53592 1 83 82 PHE . 53592 1 84 83 ALA . 53592 1 85 84 ILE . 53592 1 86 85 ASN . 53592 1 87 86 ASN . 53592 1 88 87 THR . 53592 1 89 88 LYS . 53592 1 90 89 SER . 53592 1 91 90 PHE . 53592 1 92 91 GLU . 53592 1 93 92 ASP . 53592 1 94 93 ILE . 53592 1 95 94 HIS . 53592 1 96 95 HIS . 53592 1 97 96 TYR . 53592 1 98 97 ARG . 53592 1 99 98 GLU . 53592 1 100 99 GLN . 53592 1 101 100 ILE . 53592 1 102 101 LYS . 53592 1 103 102 ARG . 53592 1 104 103 VAL . 53592 1 105 104 LYS . 53592 1 106 105 ASP . 53592 1 107 106 SER . 53592 1 108 107 GLU . 53592 1 109 108 ASP . 53592 1 110 109 VAL . 53592 1 111 110 PRO . 53592 1 112 111 MET . 53592 1 113 112 VAL . 53592 1 114 113 LEU . 53592 1 115 114 VAL . 53592 1 116 115 GLY . 53592 1 117 116 ASN . 53592 1 118 117 LYS . 53592 1 119 118 SER . 53592 1 120 119 ASP . 53592 1 121 120 LEU . 53592 1 122 121 CYS . 53592 1 123 122 SER . 53592 1 124 123 ARG . 53592 1 125 124 THR . 53592 1 126 125 VAL . 53592 1 127 126 ASP . 53592 1 128 127 THR . 53592 1 129 128 LYS . 53592 1 130 129 GLN . 53592 1 131 130 ALA . 53592 1 132 131 GLN . 53592 1 133 132 ASP . 53592 1 134 133 LEU . 53592 1 135 134 ALA . 53592 1 136 135 ARG . 53592 1 137 136 SER . 53592 1 138 137 TYR . 53592 1 139 138 GLY . 53592 1 140 139 ILE . 53592 1 141 140 PRO . 53592 1 142 141 PHE . 53592 1 143 142 ILE . 53592 1 144 143 GLU . 53592 1 145 144 THR . 53592 1 146 145 SER . 53592 1 147 146 ALA . 53592 1 148 147 LYS . 53592 1 149 148 THR . 53592 1 150 149 ARG . 53592 1 151 150 GLN . 53592 1 152 151 GLY . 53592 1 153 152 VAL . 53592 1 154 153 ASP . 53592 1 155 154 ASP . 53592 1 156 155 ALA . 53592 1 157 156 PHE . 53592 1 158 157 TYR . 53592 1 159 158 THR . 53592 1 160 159 LEU . 53592 1 161 160 VAL . 53592 1 162 161 ARG . 53592 1 163 162 GLU . 53592 1 164 163 ILE . 53592 1 165 164 ARG . 53592 1 166 165 LYS . 53592 1 167 166 HIS . 53592 1 168 167 LYS . 53592 1 169 168 GLU . 53592 1 170 169 LYS . 53592 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 53592 1 . MET 2 2 53592 1 . THR 3 3 53592 1 . GLU 4 4 53592 1 . TYR 5 5 53592 1 . LYS 6 6 53592 1 . LEU 7 7 53592 1 . VAL 8 8 53592 1 . VAL 9 9 53592 1 . VAL 10 10 53592 1 . GLY 11 11 53592 1 . ALA 12 12 53592 1 . ASP 13 13 53592 1 . GLY 14 14 53592 1 . VAL 15 15 53592 1 . GLY 16 16 53592 1 . LYS 17 17 53592 1 . SER 18 18 53592 1 . ALA 19 19 53592 1 . LEU 20 20 53592 1 . THR 21 21 53592 1 . ILE 22 22 53592 1 . GLN 23 23 53592 1 . LEU 24 24 53592 1 . ILE 25 25 53592 1 . GLN 26 26 53592 1 . ASN 27 27 53592 1 . HIS 28 28 53592 1 . PHE 29 29 53592 1 . VAL 30 30 53592 1 . ASP 31 31 53592 1 . GLU 32 32 53592 1 . TYR 33 33 53592 1 . ASP 34 34 53592 1 . PRO 35 35 53592 1 . THR 36 36 53592 1 . ILE 37 37 53592 1 . GLU 38 38 53592 1 . ASP 39 39 53592 1 . SER 40 40 53592 1 . TYR 41 41 53592 1 . ARG 42 42 53592 1 . LYS 43 43 53592 1 . GLN 44 44 53592 1 . VAL 45 45 53592 1 . VAL 46 46 53592 1 . ILE 47 47 53592 1 . ASP 48 48 53592 1 . GLY 49 49 53592 1 . GLU 50 50 53592 1 . THR 51 51 53592 1 . CYS 52 52 53592 1 . LEU 53 53 53592 1 . LEU 54 54 53592 1 . ASP 55 55 53592 1 . ILE 56 56 53592 1 . LEU 57 57 53592 1 . ASP 58 58 53592 1 . THR 59 59 53592 1 . ALA 60 60 53592 1 . GLY 61 61 53592 1 . GLN 62 62 53592 1 . GLU 63 63 53592 1 . GLU 64 64 53592 1 . TYR 65 65 53592 1 . SER 66 66 53592 1 . ALA 67 67 53592 1 . MET 68 68 53592 1 . ARG 69 69 53592 1 . ASP 70 70 53592 1 . GLN 71 71 53592 1 . TYR 72 72 53592 1 . MET 73 73 53592 1 . ARG 74 74 53592 1 . THR 75 75 53592 1 . GLY 76 76 53592 1 . GLU 77 77 53592 1 . GLY 78 78 53592 1 . PHE 79 79 53592 1 . LEU 80 80 53592 1 . CYS 81 81 53592 1 . VAL 82 82 53592 1 . PHE 83 83 53592 1 . ALA 84 84 53592 1 . ILE 85 85 53592 1 . ASN 86 86 53592 1 . ASN 87 87 53592 1 . THR 88 88 53592 1 . LYS 89 89 53592 1 . SER 90 90 53592 1 . PHE 91 91 53592 1 . GLU 92 92 53592 1 . ASP 93 93 53592 1 . ILE 94 94 53592 1 . HIS 95 95 53592 1 . HIS 96 96 53592 1 . TYR 97 97 53592 1 . ARG 98 98 53592 1 . GLU 99 99 53592 1 . GLN 100 100 53592 1 . ILE 101 101 53592 1 . LYS 102 102 53592 1 . ARG 103 103 53592 1 . VAL 104 104 53592 1 . LYS 105 105 53592 1 . ASP 106 106 53592 1 . SER 107 107 53592 1 . GLU 108 108 53592 1 . ASP 109 109 53592 1 . VAL 110 110 53592 1 . PRO 111 111 53592 1 . MET 112 112 53592 1 . VAL 113 113 53592 1 . LEU 114 114 53592 1 . VAL 115 115 53592 1 . GLY 116 116 53592 1 . ASN 117 117 53592 1 . LYS 118 118 53592 1 . SER 119 119 53592 1 . ASP 120 120 53592 1 . LEU 121 121 53592 1 . CYS 122 122 53592 1 . SER 123 123 53592 1 . ARG 124 124 53592 1 . THR 125 125 53592 1 . VAL 126 126 53592 1 . ASP 127 127 53592 1 . THR 128 128 53592 1 . LYS 129 129 53592 1 . GLN 130 130 53592 1 . ALA 131 131 53592 1 . GLN 132 132 53592 1 . ASP 133 133 53592 1 . LEU 134 134 53592 1 . ALA 135 135 53592 1 . ARG 136 136 53592 1 . SER 137 137 53592 1 . TYR 138 138 53592 1 . GLY 139 139 53592 1 . ILE 140 140 53592 1 . PRO 141 141 53592 1 . PHE 142 142 53592 1 . ILE 143 143 53592 1 . GLU 144 144 53592 1 . THR 145 145 53592 1 . SER 146 146 53592 1 . ALA 147 147 53592 1 . LYS 148 148 53592 1 . THR 149 149 53592 1 . ARG 150 150 53592 1 . GLN 151 151 53592 1 . GLY 152 152 53592 1 . VAL 153 153 53592 1 . ASP 154 154 53592 1 . ASP 155 155 53592 1 . ALA 156 156 53592 1 . PHE 157 157 53592 1 . TYR 158 158 53592 1 . THR 159 159 53592 1 . LEU 160 160 53592 1 . VAL 161 161 53592 1 . ARG 162 162 53592 1 . GLU 163 163 53592 1 . ILE 164 164 53592 1 . ARG 165 165 53592 1 . LYS 166 166 53592 1 . HIS 167 167 53592 1 . LYS 168 168 53592 1 . GLU 169 169 53592 1 . LYS 170 170 53592 1 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 53592 _Entity.ID 2 _Entity.BMRB_code GNP _Entity.Name entity_GNP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 522.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 53592 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 53592 2 GNP 'Three letter code' 53592 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GNP $chem_comp_GNP 53592 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 53592 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 53592 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 53592 3 MG 'Three letter code' 53592 3 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 MG $chem_comp_MG 53592 3 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 53592 _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 . . . . . . . . . . . . . 53592 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 53592 _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 . . pDest-566 . . . 53592 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 53592 _Chem_comp.ID GNP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNP _Chem_comp.PDB_code GNP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CTQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 53592 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 53592 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 53592 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 53592 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 53592 GNP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 53592 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53592 GNP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 53592 GNP ; [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53592 GNP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 N N . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 53592 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 53592 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 53592 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 53592 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 N N . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 53592 GNP PB PB PB PB . P . . R 0 . . . 1 N N . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 53592 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 53592 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 53592 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 53592 GNP PA PA PA PA . P . . S 0 . . . 1 N N . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 53592 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 53592 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 53592 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 53592 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 53592 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 53592 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 53592 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 53592 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 53592 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 53592 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 53592 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 53592 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 53592 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 53592 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 53592 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 53592 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 53592 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 53592 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 53592 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 53592 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 53592 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 53592 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 53592 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 N N . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 53592 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 N N . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 53592 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 N N . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 53592 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 53592 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 53592 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 53592 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 53592 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 53592 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 53592 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 53592 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 53592 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 53592 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 53592 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 53592 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 53592 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 53592 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 53592 GNP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G N N 1 . 53592 GNP 2 . SING PG O2G N N 2 . 53592 GNP 3 . SING PG O3G N N 3 . 53592 GNP 4 . SING PG N3B N N 4 . 53592 GNP 5 . SING O2G HOG2 N N 5 . 53592 GNP 6 . SING O3G HOG3 N N 6 . 53592 GNP 7 . SING N3B PB N N 7 . 53592 GNP 8 . SING N3B HNB3 N N 8 . 53592 GNP 9 . DOUB PB O1B N N 9 . 53592 GNP 10 . SING PB O2B N N 10 . 53592 GNP 11 . SING PB O3A N N 11 . 53592 GNP 12 . SING O2B HOB2 N N 12 . 53592 GNP 13 . SING O3A PA N N 13 . 53592 GNP 14 . DOUB PA O1A N N 14 . 53592 GNP 15 . SING PA O2A N N 15 . 53592 GNP 16 . SING PA O5' N N 16 . 53592 GNP 17 . SING O2A HOA2 N N 17 . 53592 GNP 18 . SING O5' C5' N N 18 . 53592 GNP 19 . SING C5' C4' N N 19 . 53592 GNP 20 . SING C5' H5'2 N N 20 . 53592 GNP 21 . SING C5' H5'1 N N 21 . 53592 GNP 22 . SING C4' O4' N N 22 . 53592 GNP 23 . SING C4' C3' N N 23 . 53592 GNP 24 . SING C4' H4' N N 24 . 53592 GNP 25 . SING O4' C1' N N 25 . 53592 GNP 26 . SING C3' O3' N N 26 . 53592 GNP 27 . SING C3' C2' N N 27 . 53592 GNP 28 . SING C3' H3' N N 28 . 53592 GNP 29 . SING O3' HO3' N N 29 . 53592 GNP 30 . SING C2' O2' N N 30 . 53592 GNP 31 . SING C2' C1' N N 31 . 53592 GNP 32 . SING C2' H2' N N 32 . 53592 GNP 33 . SING O2' HO2' N N 33 . 53592 GNP 34 . SING C1' N9 N N 34 . 53592 GNP 35 . SING C1' H1' N N 35 . 53592 GNP 36 . SING N9 C8 Y N 36 . 53592 GNP 37 . SING N9 C4 Y N 37 . 53592 GNP 38 . DOUB C8 N7 Y N 38 . 53592 GNP 39 . SING C8 H8 N N 39 . 53592 GNP 40 . SING N7 C5 Y N 40 . 53592 GNP 41 . SING C5 C6 Y N 41 . 53592 GNP 42 . DOUB C5 C4 Y N 42 . 53592 GNP 43 . DOUB C6 O6 N N 43 . 53592 GNP 44 . SING C6 N1 Y N 44 . 53592 GNP 45 . SING N1 C2 Y N 45 . 53592 GNP 46 . SING N1 HN1 N N 46 . 53592 GNP 47 . SING C2 N2 N N 47 . 53592 GNP 48 . DOUB C2 N3 Y N 48 . 53592 GNP 49 . SING N2 HN21 N N 49 . 53592 GNP 50 . SING N2 HN22 N N 50 . 53592 GNP 51 . SING N3 C4 Y N 51 . 53592 GNP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 53592 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 53592 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 53592 MG [Mg++] SMILES CACTVS 3.341 53592 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 53592 MG [Mg+2] SMILES ACDLabs 10.04 53592 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 53592 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53592 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 53592 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53592 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 53592 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53592 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'G12D P121C K-Ras4b protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM 0.02 . . . 53592 1 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53592 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 53592 1 4 TCEP [U-2H] . . . . . . 1 . . mM . . . . 53592 1 5 GppNHp 'natural abundance' . . 2 $entity_GNP . . 0.8 . . mM 0.02 . . . 53592 1 6 MgCl2 'natural abundance' . . 3 $entity_MG . . 2 . . mM . . . . 53592 1 7 'MES, [U-2H]' [U-2H] . . . . . . 20 . . mM . . . . 53592 1 8 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53592 1 9 D2O 'natural abundance' . . . . . . 7 . . % . . . . 53592 1 10 DSS 'natural abundance' . . . . . . 250 . . uM . . . . 53592 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53592 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'G12D P121C K-Ras4b protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM 0.02 . . . 53592 2 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53592 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 53592 2 4 GppNHp 'natural abundance' . . 2 $entity_GNP . . 0.8 . . mM 0.02 . . . 53592 2 5 MgCl2 'natural abundance' . . 3 $entity_MG . . 2 . . mM . . . . 53592 2 6 'MES, [U-2H]' [U-2H] . . . . . . 20 . . mM . . . . 53592 2 7 D2O 'natural abundance' . . . . . . 7 . . % . . . . 53592 2 8 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53592 2 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 53592 _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 'ionic strength' 0.15 . M 53592 1 pH 6.5 . pH 53592 1 pressure 1 . atm 53592 1 temperature 298 . K 53592 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53592 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version v10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing' . 53592 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53592 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version v10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53592 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53592 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version v2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking and chemical shift assignment' . 53592 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53592 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version v3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Chemical Shift Referencing' . 53592 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 53592 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE 700 MHz' _NMR_spectrometer.Details 'equipped with 5 mm TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53592 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53592 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53592 1 3 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53592 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53592 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53592 1 6 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53592 1 7 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53592 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 53592 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CSReference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53592 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53592 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53592 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 53592 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 53592 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 . . 53592 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 MET H H 1 8.550 0.020 . 1 . . . . . 1 MET H . 53592 1 2 . 1 . 1 2 2 MET CA C 13 55.556 0.400 . 1 . . . . . 1 MET CA . 53592 1 3 . 1 . 1 2 2 MET CB C 13 34.214 0.400 . 1 . . . . . 1 MET CB . 53592 1 4 . 1 . 1 2 2 MET N N 15 120.539 0.400 . 1 . . . . . 1 MET N . 53592 1 5 . 1 . 1 3 3 THR H H 1 8.760 0.020 . 1 . . . . . 2 THR H . 53592 1 6 . 1 . 1 3 3 THR CA C 13 63.452 0.400 . 1 . . . . . 2 THR CA . 53592 1 7 . 1 . 1 3 3 THR CB C 13 69.506 0.400 . 1 . . . . . 2 THR CB . 53592 1 8 . 1 . 1 3 3 THR N N 15 123.295 0.400 . 1 . . . . . 2 THR N . 53592 1 9 . 1 . 1 4 4 GLU H H 1 8.350 0.020 . 1 . . . . . 3 GLU H . 53592 1 10 . 1 . 1 4 4 GLU CA C 13 54.082 0.400 . 1 . . . . . 3 GLU CA . 53592 1 11 . 1 . 1 4 4 GLU CB C 13 31.864 0.400 . 1 . . . . . 3 GLU CB . 53592 1 12 . 1 . 1 4 4 GLU N N 15 126.966 0.400 . 1 . . . . . 3 GLU N . 53592 1 13 . 1 . 1 5 5 TYR H H 1 8.720 0.020 . 1 . . . . . 4 TYR H . 53592 1 14 . 1 . 1 5 5 TYR CA C 13 56.879 0.400 . 1 . . . . . 4 TYR CA . 53592 1 15 . 1 . 1 5 5 TYR CB C 13 41.904 0.400 . 1 . . . . . 4 TYR CB . 53592 1 16 . 1 . 1 5 5 TYR N N 15 122.326 0.400 . 1 . . . . . 4 TYR N . 53592 1 17 . 1 . 1 6 6 LYS H H 1 9.124 0.020 . 1 . . . . . 5 LYS H . 53592 1 18 . 1 . 1 6 6 LYS CA C 13 55.569 0.400 . 1 . . . . . 5 LYS CA . 53592 1 19 . 1 . 1 6 6 LYS CB C 13 32.117 0.400 . 1 . . . . . 5 LYS CB . 53592 1 20 . 1 . 1 6 6 LYS N N 15 123.673 0.400 . 1 . . . . . 5 LYS N . 53592 1 21 . 1 . 1 7 7 LEU H H 1 9.228 0.020 . 1 . . . . . 6 LEU H . 53592 1 22 . 1 . 1 7 7 LEU CA C 13 52.293 0.400 . 1 . . . . . 6 LEU CA . 53592 1 23 . 1 . 1 7 7 LEU CB C 13 43.488 0.400 . 1 . . . . . 6 LEU CB . 53592 1 24 . 1 . 1 7 7 LEU N N 15 126.130 0.400 . 1 . . . . . 6 LEU N . 53592 1 25 . 1 . 1 8 8 VAL H H 1 8.107 0.020 . 1 . . . . . 7 VAL H . 53592 1 26 . 1 . 1 8 8 VAL CA C 13 60.895 0.400 . 1 . . . . . 7 VAL CA . 53592 1 27 . 1 . 1 8 8 VAL CB C 13 34.096 0.400 . 1 . . . . . 7 VAL CB . 53592 1 28 . 1 . 1 8 8 VAL N N 15 122.005 0.400 . 1 . . . . . 7 VAL N . 53592 1 29 . 1 . 1 9 9 VAL CA C 13 62.109 0.400 . 1 . . . . . 8 VAL CA . 53592 1 30 . 1 . 1 9 9 VAL CB C 13 32.443 0.400 . 1 . . . . . 8 VAL CB . 53592 1 31 . 1 . 1 10 10 VAL H H 1 9.086 0.020 . 1 . . . . . 9 VAL H . 53592 1 32 . 1 . 1 10 10 VAL CA C 13 58.920 0.400 . 1 . . . . . 9 VAL CA . 53592 1 33 . 1 . 1 10 10 VAL CB C 13 35.322 0.400 . 1 . . . . . 9 VAL CB . 53592 1 34 . 1 . 1 10 10 VAL N N 15 120.390 0.400 . 1 . . . . . 9 VAL N . 53592 1 35 . 1 . 1 11 11 GLY CA C 13 43.938 0.400 . 1 . . . . . 10 GLY CA . 53592 1 36 . 1 . 1 12 12 ALA H H 1 9.099 0.020 . 1 . . . . . 11 ALA H . 53592 1 37 . 1 . 1 12 12 ALA CA C 13 52.331 0.400 . 1 . . . . . 11 ALA CA . 53592 1 38 . 1 . 1 12 12 ALA CB C 13 19.818 0.400 . 1 . . . . . 11 ALA CB . 53592 1 39 . 1 . 1 12 12 ALA N N 15 120.827 0.400 . 1 . . . . . 11 ALA N . 53592 1 40 . 1 . 1 13 13 ASP H H 1 8.412 0.020 . 1 . . . . . 12 ASP H . 53592 1 41 . 1 . 1 13 13 ASP CA C 13 54.963 0.400 . 1 . . . . . 12 ASP CA . 53592 1 42 . 1 . 1 13 13 ASP CB C 13 41.069 0.400 . 1 . . . . . 12 ASP CB . 53592 1 43 . 1 . 1 13 13 ASP N N 15 117.855 0.400 . 1 . . . . . 12 ASP N . 53592 1 44 . 1 . 1 14 14 GLY H H 1 8.645 0.020 . 1 . . . . . 13 GLY H . 53592 1 45 . 1 . 1 14 14 GLY CA C 13 46.208 0.400 . 1 . . . . . 13 GLY CA . 53592 1 46 . 1 . 1 14 14 GLY N N 15 112.822 0.400 . 1 . . . . . 13 GLY N . 53592 1 47 . 1 . 1 15 15 VAL H H 1 7.470 0.020 . 1 . . . . . 14 VAL H . 53592 1 48 . 1 . 1 15 15 VAL CA C 13 62.904 0.400 . 1 . . . . . 14 VAL CA . 53592 1 49 . 1 . 1 15 15 VAL CB C 13 32.118 0.400 . 1 . . . . . 14 VAL CB . 53592 1 50 . 1 . 1 15 15 VAL N N 15 112.165 0.400 . 1 . . . . . 14 VAL N . 53592 1 51 . 1 . 1 16 16 GLY H H 1 8.229 0.020 . 1 . . . . . 15 GLY H . 53592 1 52 . 1 . 1 16 16 GLY CA C 13 45.859 0.400 . 1 . . . . . 15 GLY CA . 53592 1 53 . 1 . 1 16 16 GLY N N 15 107.723 0.400 . 1 . . . . . 15 GLY N . 53592 1 54 . 1 . 1 17 17 LYS CA C 13 61.261 0.400 . 1 . . . . . 16 LYS CA . 53592 1 55 . 1 . 1 17 17 LYS CB C 13 30.229 0.400 . 1 . . . . . 16 LYS CB . 53592 1 56 . 1 . 1 18 18 SER H H 1 9.292 0.020 . 1 . . . . . 17 SER H . 53592 1 57 . 1 . 1 18 18 SER CA C 13 60.996 0.400 . 1 . . . . . 17 SER CA . 53592 1 58 . 1 . 1 18 18 SER N N 15 120.158 0.400 . 1 . . . . . 17 SER N . 53592 1 59 . 1 . 1 19 19 ALA H H 1 9.390 0.020 . 1 . . . . . 18 ALA H . 53592 1 60 . 1 . 1 19 19 ALA CA C 13 54.435 0.400 . 1 . . . . . 18 ALA CA . 53592 1 61 . 1 . 1 19 19 ALA CB C 13 18.412 0.400 . 1 . . . . . 18 ALA CB . 53592 1 62 . 1 . 1 19 19 ALA N N 15 125.602 0.400 . 1 . . . . . 18 ALA N . 53592 1 63 . 1 . 1 20 20 LEU H H 1 8.751 0.020 . 1 . . . . . 19 LEU H . 53592 1 64 . 1 . 1 20 20 LEU CA C 13 58.821 0.400 . 1 . . . . . 19 LEU CA . 53592 1 65 . 1 . 1 20 20 LEU CB C 13 43.144 0.400 . 1 . . . . . 19 LEU CB . 53592 1 66 . 1 . 1 20 20 LEU N N 15 120.002 0.400 . 1 . . . . . 19 LEU N . 53592 1 67 . 1 . 1 21 21 THR H H 1 7.633 0.020 . 1 . . . . . 20 THR H . 53592 1 68 . 1 . 1 21 21 THR CA C 13 68.171 0.400 . 1 . . . . . 20 THR CA . 53592 1 69 . 1 . 1 21 21 THR N N 15 117.163 0.400 . 1 . . . . . 20 THR N . 53592 1 70 . 1 . 1 23 23 GLN CA C 13 59.221 0.400 . 1 . . . . . 22 GLN CA . 53592 1 71 . 1 . 1 23 23 GLN CB C 13 29.313 0.400 . 1 . . . . . 22 GLN CB . 53592 1 72 . 1 . 1 24 24 LEU H H 1 7.582 0.020 . 1 . . . . . 23 LEU H . 53592 1 73 . 1 . 1 24 24 LEU CA C 13 58.192 0.400 . 1 . . . . . 23 LEU CA . 53592 1 74 . 1 . 1 24 24 LEU CB C 13 40.776 0.400 . 1 . . . . . 23 LEU CB . 53592 1 75 . 1 . 1 24 24 LEU N N 15 120.731 0.400 . 1 . . . . . 23 LEU N . 53592 1 76 . 1 . 1 25 25 ILE H H 1 8.092 0.020 . 1 . . . . . 24 ILE H . 53592 1 77 . 1 . 1 25 25 ILE CA C 13 62.027 0.400 . 1 . . . . . 24 ILE CA . 53592 1 78 . 1 . 1 25 25 ILE CB C 13 37.517 0.400 . 1 . . . . . 24 ILE CB . 53592 1 79 . 1 . 1 25 25 ILE N N 15 113.829 0.400 . 1 . . . . . 24 ILE N . 53592 1 80 . 1 . 1 26 26 GLN H H 1 8.922 0.020 . 1 . . . . . 25 GLN H . 53592 1 81 . 1 . 1 26 26 GLN CA C 13 55.204 0.400 . 1 . . . . . 25 GLN CA . 53592 1 82 . 1 . 1 26 26 GLN CB C 13 30.567 0.400 . 1 . . . . . 25 GLN CB . 53592 1 83 . 1 . 1 26 26 GLN N N 15 116.022 0.400 . 1 . . . . . 25 GLN N . 53592 1 84 . 1 . 1 27 27 ASN H H 1 8.007 0.020 . 1 . . . . . 26 ASN H . 53592 1 85 . 1 . 1 27 27 ASN CA C 13 54.456 0.400 . 1 . . . . . 26 ASN CA . 53592 1 86 . 1 . 1 27 27 ASN CB C 13 37.305 0.400 . 1 . . . . . 26 ASN CB . 53592 1 87 . 1 . 1 27 27 ASN N N 15 116.648 0.400 . 1 . . . . . 26 ASN N . 53592 1 88 . 1 . 1 28 28 HIS H H 1 6.709 0.020 . 1 . . . . . 27 HIS H . 53592 1 89 . 1 . 1 28 28 HIS CA C 13 54.280 0.400 . 1 . . . . . 27 HIS CA . 53592 1 90 . 1 . 1 28 28 HIS CB C 13 32.050 0.400 . 1 . . . . . 27 HIS CB . 53592 1 91 . 1 . 1 28 28 HIS N N 15 110.748 0.400 . 1 . . . . . 27 HIS N . 53592 1 92 . 1 . 1 29 29 PHE H H 1 8.648 0.020 . 1 . . . . . 28 PHE H . 53592 1 93 . 1 . 1 29 29 PHE CA C 13 55.799 0.400 . 1 . . . . . 28 PHE CA . 53592 1 94 . 1 . 1 29 29 PHE CB C 13 39.978 0.400 . 1 . . . . . 28 PHE CB . 53592 1 95 . 1 . 1 29 29 PHE N N 15 122.709 0.400 . 1 . . . . . 28 PHE N . 53592 1 96 . 1 . 1 30 30 VAL H H 1 7.431 0.020 . 1 . . . . . 29 VAL H . 53592 1 97 . 1 . 1 30 30 VAL CA C 13 61.437 0.400 . 1 . . . . . 29 VAL CA . 53592 1 98 . 1 . 1 30 30 VAL CB C 13 33.214 0.400 . 1 . . . . . 29 VAL CB . 53592 1 99 . 1 . 1 30 30 VAL N N 15 125.306 0.400 . 1 . . . . . 29 VAL N . 53592 1 100 . 1 . 1 42 42 ARG CA C 13 54.257 0.400 . 1 . . . . . 41 ARG CA . 53592 1 101 . 1 . 1 42 42 ARG CB C 13 34.321 0.400 . 1 . . . . . 41 ARG CB . 53592 1 102 . 1 . 1 43 43 LYS H H 1 8.715 0.020 . 1 . . . . . 42 LYS H . 53592 1 103 . 1 . 1 43 43 LYS CA C 13 55.617 0.400 . 1 . . . . . 42 LYS CA . 53592 1 104 . 1 . 1 43 43 LYS CB C 13 37.941 0.400 . 1 . . . . . 42 LYS CB . 53592 1 105 . 1 . 1 43 43 LYS N N 15 122.767 0.400 . 1 . . . . . 42 LYS N . 53592 1 106 . 1 . 1 44 44 GLN H H 1 8.885 0.020 . 1 . . . . . 43 GLN H . 53592 1 107 . 1 . 1 44 44 GLN CA C 13 55.377 0.400 . 1 . . . . . 43 GLN CA . 53592 1 108 . 1 . 1 44 44 GLN CB C 13 29.887 0.400 . 1 . . . . . 43 GLN CB . 53592 1 109 . 1 . 1 44 44 GLN N N 15 129.092 0.400 . 1 . . . . . 43 GLN N . 53592 1 110 . 1 . 1 45 45 VAL H H 1 9.047 0.020 . 1 . . . . . 44 VAL H . 53592 1 111 . 1 . 1 45 45 VAL CA C 13 59.532 0.400 . 1 . . . . . 44 VAL CA . 53592 1 112 . 1 . 1 45 45 VAL CB C 13 36.099 0.400 . 1 . . . . . 44 VAL CB . 53592 1 113 . 1 . 1 45 45 VAL N N 15 121.608 0.400 . 1 . . . . . 44 VAL N . 53592 1 114 . 1 . 1 46 46 VAL H H 1 8.126 0.020 . 1 . . . . . 45 VAL H . 53592 1 115 . 1 . 1 46 46 VAL CA C 13 61.647 0.400 . 1 . . . . . 45 VAL CA . 53592 1 116 . 1 . 1 46 46 VAL CB C 13 32.240 0.400 . 1 . . . . . 45 VAL CB . 53592 1 117 . 1 . 1 46 46 VAL N N 15 122.212 0.400 . 1 . . . . . 45 VAL N . 53592 1 118 . 1 . 1 47 47 ILE H H 1 8.332 0.020 . 1 . . . . . 46 ILE H . 53592 1 119 . 1 . 1 47 47 ILE CA C 13 60.311 0.400 . 1 . . . . . 46 ILE CA . 53592 1 120 . 1 . 1 47 47 ILE CB C 13 40.009 0.400 . 1 . . . . . 46 ILE CB . 53592 1 121 . 1 . 1 47 47 ILE N N 15 125.995 0.400 . 1 . . . . . 46 ILE N . 53592 1 122 . 1 . 1 48 48 ASP H H 1 9.519 0.020 . 1 . . . . . 47 ASP H . 53592 1 123 . 1 . 1 48 48 ASP CA C 13 55.295 0.400 . 1 . . . . . 47 ASP CA . 53592 1 124 . 1 . 1 48 48 ASP CB C 13 39.400 0.400 . 1 . . . . . 47 ASP CB . 53592 1 125 . 1 . 1 48 48 ASP N N 15 130.190 0.400 . 1 . . . . . 47 ASP N . 53592 1 126 . 1 . 1 49 49 GLY H H 1 8.290 0.020 . 1 . . . . . 48 GLY H . 53592 1 127 . 1 . 1 49 49 GLY CA C 13 45.266 0.400 . 1 . . . . . 48 GLY CA . 53592 1 128 . 1 . 1 49 49 GLY N N 15 103.350 0.400 . 1 . . . . . 48 GLY N . 53592 1 129 . 1 . 1 50 50 GLU H H 1 7.716 0.020 . 1 . . . . . 49 GLU H . 53592 1 130 . 1 . 1 50 50 GLU CA C 13 54.560 0.400 . 1 . . . . . 49 GLU CA . 53592 1 131 . 1 . 1 50 50 GLU CB C 13 31.933 0.400 . 1 . . . . . 49 GLU CB . 53592 1 132 . 1 . 1 50 50 GLU N N 15 122.611 0.400 . 1 . . . . . 49 GLU N . 53592 1 133 . 1 . 1 51 51 THR H H 1 8.976 0.020 . 1 . . . . . 50 THR H . 53592 1 134 . 1 . 1 51 51 THR CA C 13 63.780 0.400 . 1 . . . . . 50 THR CA . 53592 1 135 . 1 . 1 51 51 THR CB C 13 68.245 0.400 . 1 . . . . . 50 THR CB . 53592 1 136 . 1 . 1 51 51 THR N N 15 125.552 0.400 . 1 . . . . . 50 THR N . 53592 1 137 . 1 . 1 52 52 CYS H H 1 9.391 0.020 . 1 . . . . . 51 CYS H . 53592 1 138 . 1 . 1 52 52 CYS CA C 13 56.581 0.400 . 1 . . . . . 51 CYS CA . 53592 1 139 . 1 . 1 52 52 CYS CB C 13 31.263 0.400 . 1 . . . . . 51 CYS CB . 53592 1 140 . 1 . 1 52 52 CYS N N 15 125.046 0.400 . 1 . . . . . 51 CYS N . 53592 1 141 . 1 . 1 53 53 LEU H H 1 8.827 0.020 . 1 . . . . . 52 LEU H . 53592 1 142 . 1 . 1 53 53 LEU CA C 13 53.289 0.400 . 1 . . . . . 52 LEU CA . 53592 1 143 . 1 . 1 53 53 LEU CB C 13 43.881 0.400 . 1 . . . . . 52 LEU CB . 53592 1 144 . 1 . 1 53 53 LEU N N 15 122.638 0.400 . 1 . . . . . 52 LEU N . 53592 1 145 . 1 . 1 54 54 LEU H H 1 9.161 0.020 . 1 . . . . . 53 LEU H . 53592 1 146 . 1 . 1 54 54 LEU CA C 13 53.628 0.400 . 1 . . . . . 53 LEU CA . 53592 1 147 . 1 . 1 54 54 LEU CB C 13 41.825 0.400 . 1 . . . . . 53 LEU CB . 53592 1 148 . 1 . 1 54 54 LEU N N 15 123.704 0.400 . 1 . . . . . 53 LEU N . 53592 1 149 . 1 . 1 55 55 ASP CA C 13 52.929 0.400 . 1 . . . . . 54 ASP CA . 53592 1 150 . 1 . 1 55 55 ASP CB C 13 42.023 0.400 . 1 . . . . . 54 ASP CB . 53592 1 151 . 1 . 1 56 56 ILE H H 1 9.204 0.020 . 1 . . . . . 55 ILE H . 53592 1 152 . 1 . 1 56 56 ILE CA C 13 60.367 0.400 . 1 . . . . . 55 ILE CA . 53592 1 153 . 1 . 1 56 56 ILE N N 15 124.120 0.400 . 1 . . . . . 55 ILE N . 53592 1 154 . 1 . 1 57 57 LEU H H 1 8.876 0.020 . 1 . . . . . 56 LEU H . 53592 1 155 . 1 . 1 57 57 LEU CA C 13 53.886 0.400 . 1 . . . . . 56 LEU CA . 53592 1 156 . 1 . 1 57 57 LEU N N 15 130.040 0.400 . 1 . . . . . 56 LEU N . 53592 1 157 . 1 . 1 74 74 ARG CA C 13 59.453 0.400 . 1 . . . . . 73 ARG CA . 53592 1 158 . 1 . 1 74 74 ARG CB C 13 30.478 0.400 . 1 . . . . . 73 ARG CB . 53592 1 159 . 1 . 1 75 75 THR H H 1 7.543 0.020 . 1 . . . . . 74 THR H . 53592 1 160 . 1 . 1 75 75 THR CA C 13 63.066 0.400 . 1 . . . . . 74 THR CA . 53592 1 161 . 1 . 1 75 75 THR CB C 13 69.703 0.400 . 1 . . . . . 74 THR CB . 53592 1 162 . 1 . 1 75 75 THR N N 15 108.643 0.400 . 1 . . . . . 74 THR N . 53592 1 163 . 1 . 1 76 76 GLY H H 1 7.904 0.020 . 1 . . . . . 75 GLY H . 53592 1 164 . 1 . 1 76 76 GLY CA C 13 46.627 0.400 . 1 . . . . . 75 GLY CA . 53592 1 165 . 1 . 1 76 76 GLY N N 15 107.853 0.400 . 1 . . . . . 75 GLY N . 53592 1 166 . 1 . 1 77 77 GLU CA C 13 56.680 0.400 . 1 . . . . . 76 GLU CA . 53592 1 167 . 1 . 1 77 77 GLU CB C 13 32.242 0.400 . 1 . . . . . 76 GLU CB . 53592 1 168 . 1 . 1 78 78 GLY H H 1 7.209 0.020 . 1 . . . . . 77 GLY H . 53592 1 169 . 1 . 1 78 78 GLY CA C 13 45.413 0.400 . 1 . . . . . 77 GLY CA . 53592 1 170 . 1 . 1 78 78 GLY N N 15 101.173 0.400 . 1 . . . . . 77 GLY N . 53592 1 171 . 1 . 1 79 79 PHE H H 1 8.173 0.020 . 1 . . . . . 78 PHE H . 53592 1 172 . 1 . 1 79 79 PHE CA C 13 56.889 0.400 . 1 . . . . . 78 PHE CA . 53592 1 173 . 1 . 1 79 79 PHE CB C 13 42.717 0.400 . 1 . . . . . 78 PHE CB . 53592 1 174 . 1 . 1 79 79 PHE N N 15 121.090 0.400 . 1 . . . . . 78 PHE N . 53592 1 175 . 1 . 1 80 80 LEU H H 1 9.324 0.020 . 1 . . . . . 79 LEU H . 53592 1 176 . 1 . 1 80 80 LEU CA C 13 53.855 0.400 . 1 . . . . . 79 LEU CA . 53592 1 177 . 1 . 1 80 80 LEU CB C 13 42.936 0.400 . 1 . . . . . 79 LEU CB . 53592 1 178 . 1 . 1 80 80 LEU N N 15 127.745 0.400 . 1 . . . . . 79 LEU N . 53592 1 179 . 1 . 1 81 81 CYS H H 1 8.792 0.020 . 1 . . . . . 80 CYS H . 53592 1 180 . 1 . 1 81 81 CYS CA C 13 57.728 0.400 . 1 . . . . . 80 CYS CA . 53592 1 181 . 1 . 1 81 81 CYS CB C 13 27.545 0.400 . 1 . . . . . 80 CYS CB . 53592 1 182 . 1 . 1 81 81 CYS N N 15 124.886 0.400 . 1 . . . . . 80 CYS N . 53592 1 183 . 1 . 1 82 82 VAL H H 1 9.136 0.020 . 1 . . . . . 81 VAL H . 53592 1 184 . 1 . 1 82 82 VAL CA C 13 61.276 0.400 . 1 . . . . . 81 VAL CA . 53592 1 185 . 1 . 1 82 82 VAL CB C 13 33.305 0.400 . 1 . . . . . 81 VAL CB . 53592 1 186 . 1 . 1 82 82 VAL N N 15 126.255 0.400 . 1 . . . . . 81 VAL N . 53592 1 187 . 1 . 1 83 83 PHE H H 1 9.322 0.020 . 1 . . . . . 82 PHE H . 53592 1 188 . 1 . 1 83 83 PHE CA C 13 55.254 0.400 . 1 . . . . . 82 PHE CA . 53592 1 189 . 1 . 1 83 83 PHE CB C 13 40.698 0.400 . 1 . . . . . 82 PHE CB . 53592 1 190 . 1 . 1 83 83 PHE N N 15 123.879 0.400 . 1 . . . . . 82 PHE N . 53592 1 191 . 1 . 1 84 84 ALA H H 1 8.781 0.020 . 1 . . . . . 83 ALA H . 53592 1 192 . 1 . 1 84 84 ALA CA C 13 49.719 0.400 . 1 . . . . . 83 ALA CA . 53592 1 193 . 1 . 1 84 84 ALA CB C 13 21.776 0.400 . 1 . . . . . 83 ALA CB . 53592 1 194 . 1 . 1 84 84 ALA N N 15 121.487 0.400 . 1 . . . . . 83 ALA N . 53592 1 195 . 1 . 1 85 85 ILE H H 1 8.397 0.020 . 1 . . . . . 84 ILE H . 53592 1 196 . 1 . 1 85 85 ILE CA C 13 63.636 0.400 . 1 . . . . . 84 ILE CA . 53592 1 197 . 1 . 1 85 85 ILE CB C 13 38.281 0.400 . 1 . . . . . 84 ILE CB . 53592 1 198 . 1 . 1 85 85 ILE N N 15 113.475 0.400 . 1 . . . . . 84 ILE N . 53592 1 199 . 1 . 1 86 86 ASN H H 1 7.941 0.020 . 1 . . . . . 85 ASN H . 53592 1 200 . 1 . 1 86 86 ASN CA C 13 52.264 0.400 . 1 . . . . . 85 ASN CA . 53592 1 201 . 1 . 1 86 86 ASN CB C 13 38.461 0.400 . 1 . . . . . 85 ASN CB . 53592 1 202 . 1 . 1 86 86 ASN N N 15 117.043 0.400 . 1 . . . . . 85 ASN N . 53592 1 203 . 1 . 1 87 87 ASN H H 1 7.872 0.020 . 1 . . . . . 86 ASN H . 53592 1 204 . 1 . 1 87 87 ASN CA C 13 51.871 0.400 . 1 . . . . . 86 ASN CA . 53592 1 205 . 1 . 1 87 87 ASN CB C 13 39.341 0.400 . 1 . . . . . 86 ASN CB . 53592 1 206 . 1 . 1 87 87 ASN N N 15 119.100 0.400 . 1 . . . . . 86 ASN N . 53592 1 207 . 1 . 1 88 88 THR H H 1 9.261 0.020 . 1 . . . . . 87 THR H . 53592 1 208 . 1 . 1 88 88 THR CA C 13 66.845 0.400 . 1 . . . . . 87 THR CA . 53592 1 209 . 1 . 1 88 88 THR CB C 13 68.442 0.400 . 1 . . . . . 87 THR CB . 53592 1 210 . 1 . 1 88 88 THR N N 15 124.669 0.400 . 1 . . . . . 87 THR N . 53592 1 211 . 1 . 1 89 89 LYS H H 1 8.484 0.020 . 1 . . . . . 88 LYS H . 53592 1 212 . 1 . 1 89 89 LYS CA C 13 59.525 0.400 . 1 . . . . . 88 LYS CA . 53592 1 213 . 1 . 1 89 89 LYS CB C 13 31.397 0.400 . 1 . . . . . 88 LYS CB . 53592 1 214 . 1 . 1 89 89 LYS N N 15 124.390 0.400 . 1 . . . . . 88 LYS N . 53592 1 215 . 1 . 1 90 90 SER H H 1 8.034 0.020 . 1 . . . . . 89 SER H . 53592 1 216 . 1 . 1 90 90 SER CA C 13 61.601 0.400 . 1 . . . . . 89 SER CA . 53592 1 217 . 1 . 1 90 90 SER CB C 13 63.894 0.400 . 1 . . . . . 89 SER CB . 53592 1 218 . 1 . 1 90 90 SER N N 15 114.576 0.400 . 1 . . . . . 89 SER N . 53592 1 219 . 1 . 1 91 91 PHE H H 1 7.481 0.020 . 1 . . . . . 90 PHE H . 53592 1 220 . 1 . 1 91 91 PHE CA C 13 60.052 0.400 . 1 . . . . . 90 PHE CA . 53592 1 221 . 1 . 1 91 91 PHE CB C 13 40.135 0.400 . 1 . . . . . 90 PHE CB . 53592 1 222 . 1 . 1 91 91 PHE N N 15 125.279 0.400 . 1 . . . . . 90 PHE N . 53592 1 223 . 1 . 1 92 92 GLU H H 1 8.345 0.020 . 1 . . . . . 91 GLU H . 53592 1 224 . 1 . 1 92 92 GLU CA C 13 58.957 0.400 . 1 . . . . . 91 GLU CA . 53592 1 225 . 1 . 1 92 92 GLU CB C 13 29.225 0.400 . 1 . . . . . 91 GLU CB . 53592 1 226 . 1 . 1 92 92 GLU N N 15 121.663 0.400 . 1 . . . . . 91 GLU N . 53592 1 227 . 1 . 1 93 93 ASP H H 1 8.650 0.020 . 1 . . . . . 92 ASP H . 53592 1 228 . 1 . 1 93 93 ASP CA C 13 56.490 0.400 . 1 . . . . . 92 ASP CA . 53592 1 229 . 1 . 1 93 93 ASP CB C 13 41.213 0.400 . 1 . . . . . 92 ASP CB . 53592 1 230 . 1 . 1 93 93 ASP N N 15 117.454 0.400 . 1 . . . . . 92 ASP N . 53592 1 231 . 1 . 1 94 94 ILE H H 1 7.615 0.020 . 1 . . . . . 93 ILE H . 53592 1 232 . 1 . 1 94 94 ILE CA C 13 62.269 0.400 . 1 . . . . . 93 ILE CA . 53592 1 233 . 1 . 1 94 94 ILE CB C 13 34.670 0.400 . 1 . . . . . 93 ILE CB . 53592 1 234 . 1 . 1 94 94 ILE N N 15 120.943 0.400 . 1 . . . . . 93 ILE N . 53592 1 235 . 1 . 1 95 95 HIS H H 1 7.851 0.020 . 1 . . . . . 94 HIS H . 53592 1 236 . 1 . 1 95 95 HIS CA C 13 59.511 0.400 . 1 . . . . . 94 HIS CA . 53592 1 237 . 1 . 1 95 95 HIS CB C 13 29.634 0.400 . 1 . . . . . 94 HIS CB . 53592 1 238 . 1 . 1 95 95 HIS N N 15 116.743 0.400 . 1 . . . . . 94 HIS N . 53592 1 239 . 1 . 1 96 96 HIS H H 1 7.244 0.020 . 1 . . . . . 95 HIS H . 53592 1 240 . 1 . 1 96 96 HIS CA C 13 58.172 0.400 . 1 . . . . . 95 HIS CA . 53592 1 241 . 1 . 1 96 96 HIS CB C 13 28.743 0.400 . 1 . . . . . 95 HIS CB . 53592 1 242 . 1 . 1 96 96 HIS N N 15 116.615 0.400 . 1 . . . . . 95 HIS N . 53592 1 243 . 1 . 1 97 97 TYR H H 1 7.764 0.020 . 1 . . . . . 96 TYR H . 53592 1 244 . 1 . 1 97 97 TYR CA C 13 63.478 0.400 . 1 . . . . . 96 TYR CA . 53592 1 245 . 1 . 1 97 97 TYR CB C 13 38.226 0.400 . 1 . . . . . 96 TYR CB . 53592 1 246 . 1 . 1 97 97 TYR N N 15 119.054 0.400 . 1 . . . . . 96 TYR N . 53592 1 247 . 1 . 1 98 98 ARG H H 1 8.402 0.020 . 1 . . . . . 97 ARG H . 53592 1 248 . 1 . 1 98 98 ARG CA C 13 60.089 0.400 . 1 . . . . . 97 ARG CA . 53592 1 249 . 1 . 1 98 98 ARG CB C 13 28.943 0.400 . 1 . . . . . 97 ARG CB . 53592 1 250 . 1 . 1 98 98 ARG N N 15 117.981 0.400 . 1 . . . . . 97 ARG N . 53592 1 251 . 1 . 1 99 99 GLU H H 1 7.897 0.020 . 1 . . . . . 98 GLU H . 53592 1 252 . 1 . 1 99 99 GLU CA C 13 58.957 0.400 . 1 . . . . . 98 GLU CA . 53592 1 253 . 1 . 1 99 99 GLU CB C 13 29.244 0.400 . 1 . . . . . 98 GLU CB . 53592 1 254 . 1 . 1 99 99 GLU N N 15 116.581 0.400 . 1 . . . . . 98 GLU N . 53592 1 255 . 1 . 1 100 100 GLN H H 1 7.859 0.020 . 1 . . . . . 99 GLN H . 53592 1 256 . 1 . 1 100 100 GLN CA C 13 59.244 0.400 . 1 . . . . . 99 GLN CA . 53592 1 257 . 1 . 1 100 100 GLN CB C 13 28.055 0.400 . 1 . . . . . 99 GLN CB . 53592 1 258 . 1 . 1 100 100 GLN N N 15 120.096 0.400 . 1 . . . . . 99 GLN N . 53592 1 259 . 1 . 1 101 101 ILE H H 1 8.162 0.020 . 1 . . . . . 100 ILE H . 53592 1 260 . 1 . 1 101 101 ILE CA C 13 65.765 0.400 . 1 . . . . . 100 ILE CA . 53592 1 261 . 1 . 1 101 101 ILE CB C 13 38.071 0.400 . 1 . . . . . 100 ILE CB . 53592 1 262 . 1 . 1 101 101 ILE N N 15 119.992 0.400 . 1 . . . . . 100 ILE N . 53592 1 263 . 1 . 1 102 102 LYS H H 1 7.766 0.020 . 1 . . . . . 101 LYS H . 53592 1 264 . 1 . 1 102 102 LYS CA C 13 59.673 0.400 . 1 . . . . . 101 LYS CA . 53592 1 265 . 1 . 1 102 102 LYS CB C 13 32.279 0.400 . 1 . . . . . 101 LYS CB . 53592 1 266 . 1 . 1 102 102 LYS N N 15 116.966 0.400 . 1 . . . . . 101 LYS N . 53592 1 267 . 1 . 1 103 103 ARG H H 1 7.695 0.020 . 1 . . . . . 102 ARG H . 53592 1 268 . 1 . 1 103 103 ARG CA C 13 59.060 0.400 . 1 . . . . . 102 ARG CA . 53592 1 269 . 1 . 1 103 103 ARG CB C 13 30.058 0.400 . 1 . . . . . 102 ARG CB . 53592 1 270 . 1 . 1 103 103 ARG N N 15 118.240 0.400 . 1 . . . . . 102 ARG N . 53592 1 271 . 1 . 1 104 104 VAL CA C 13 65.645 0.400 . 1 . . . . . 103 VAL CA . 53592 1 272 . 1 . 1 104 104 VAL CB C 13 31.768 0.400 . 1 . . . . . 103 VAL CB . 53592 1 273 . 1 . 1 105 105 LYS H H 1 8.151 0.020 . 1 . . . . . 104 LYS H . 53592 1 274 . 1 . 1 105 105 LYS CA C 13 55.550 0.400 . 1 . . . . . 104 LYS CA . 53592 1 275 . 1 . 1 105 105 LYS CB C 13 31.282 0.400 . 1 . . . . . 104 LYS CB . 53592 1 276 . 1 . 1 105 105 LYS N N 15 116.007 0.400 . 1 . . . . . 104 LYS N . 53592 1 277 . 1 . 1 106 106 ASP H H 1 7.933 0.020 . 1 . . . . . 105 ASP H . 53592 1 278 . 1 . 1 106 106 ASP CA C 13 54.450 0.400 . 1 . . . . . 105 ASP CA . 53592 1 279 . 1 . 1 106 106 ASP CB C 13 39.772 0.400 . 1 . . . . . 105 ASP CB . 53592 1 280 . 1 . 1 106 106 ASP N N 15 120.851 0.400 . 1 . . . . . 105 ASP N . 53592 1 281 . 1 . 1 107 107 SER H H 1 7.588 0.020 . 1 . . . . . 106 SER H . 53592 1 282 . 1 . 1 107 107 SER CA C 13 57.037 0.400 . 1 . . . . . 106 SER CA . 53592 1 283 . 1 . 1 107 107 SER CB C 13 65.211 0.400 . 1 . . . . . 106 SER CB . 53592 1 284 . 1 . 1 107 107 SER N N 15 109.186 0.400 . 1 . . . . . 106 SER N . 53592 1 285 . 1 . 1 108 108 GLU H H 1 8.448 0.020 . 1 . . . . . 107 GLU H . 53592 1 286 . 1 . 1 108 108 GLU CA C 13 56.357 0.400 . 1 . . . . . 107 GLU CA . 53592 1 287 . 1 . 1 108 108 GLU CB C 13 30.525 0.400 . 1 . . . . . 107 GLU CB . 53592 1 288 . 1 . 1 108 108 GLU N N 15 121.427 0.400 . 1 . . . . . 107 GLU N . 53592 1 289 . 1 . 1 109 109 ASP H H 1 8.428 0.020 . 1 . . . . . 108 ASP H . 53592 1 290 . 1 . 1 109 109 ASP CA C 13 52.970 0.400 . 1 . . . . . 108 ASP CA . 53592 1 291 . 1 . 1 109 109 ASP CB C 13 41.173 0.400 . 1 . . . . . 108 ASP CB . 53592 1 292 . 1 . 1 109 109 ASP N N 15 120.995 0.400 . 1 . . . . . 108 ASP N . 53592 1 293 . 1 . 1 110 110 VAL H H 1 7.613 0.020 . 1 . . . . . 109 VAL H . 53592 1 294 . 1 . 1 110 110 VAL CA C 13 59.025 0.400 . 1 . . . . . 109 VAL CA . 53592 1 295 . 1 . 1 110 110 VAL CB C 13 34.941 0.400 . 1 . . . . . 109 VAL CB . 53592 1 296 . 1 . 1 110 110 VAL N N 15 122.106 0.400 . 1 . . . . . 109 VAL N . 53592 1 297 . 1 . 1 111 111 PRO CA C 13 63.661 0.400 . 1 . . . . . 110 PRO CA . 53592 1 298 . 1 . 1 111 111 PRO CB C 13 32.195 0.400 . 1 . . . . . 110 PRO CB . 53592 1 299 . 1 . 1 112 112 MET H H 1 8.325 0.020 . 1 . . . . . 111 MET H . 53592 1 300 . 1 . 1 112 112 MET CA C 13 55.135 0.400 . 1 . . . . . 111 MET CA . 53592 1 301 . 1 . 1 112 112 MET CB C 13 38.047 0.400 . 1 . . . . . 111 MET CB . 53592 1 302 . 1 . 1 112 112 MET N N 15 123.122 0.400 . 1 . . . . . 111 MET N . 53592 1 303 . 1 . 1 113 113 VAL H H 1 8.102 0.020 . 1 . . . . . 112 VAL H . 53592 1 304 . 1 . 1 113 113 VAL CA C 13 60.962 0.400 . 1 . . . . . 112 VAL CA . 53592 1 305 . 1 . 1 113 113 VAL CB C 13 37.250 0.400 . 1 . . . . . 112 VAL CB . 53592 1 306 . 1 . 1 113 113 VAL N N 15 118.128 0.400 . 1 . . . . . 112 VAL N . 53592 1 307 . 1 . 1 114 114 LEU H H 1 8.984 0.020 . 1 . . . . . 113 LEU H . 53592 1 308 . 1 . 1 114 114 LEU CA C 13 53.917 0.400 . 1 . . . . . 113 LEU CA . 53592 1 309 . 1 . 1 114 114 LEU CB C 13 43.999 0.400 . 1 . . . . . 113 LEU CB . 53592 1 310 . 1 . 1 114 114 LEU N N 15 128.968 0.400 . 1 . . . . . 113 LEU N . 53592 1 311 . 1 . 1 115 115 VAL H H 1 9.229 0.020 . 1 . . . . . 114 VAL H . 53592 1 312 . 1 . 1 115 115 VAL CA C 13 60.102 0.400 . 1 . . . . . 114 VAL CA . 53592 1 313 . 1 . 1 115 115 VAL CB C 13 35.090 0.400 . 1 . . . . . 114 VAL CB . 53592 1 314 . 1 . 1 115 115 VAL N N 15 128.008 0.400 . 1 . . . . . 114 VAL N . 53592 1 315 . 1 . 1 116 116 GLY H H 1 8.206 0.020 . 1 . . . . . 115 GLY H . 53592 1 316 . 1 . 1 116 116 GLY CA C 13 45.688 0.400 . 1 . . . . . 115 GLY CA . 53592 1 317 . 1 . 1 116 116 GLY N N 15 113.380 0.400 . 1 . . . . . 115 GLY N . 53592 1 318 . 1 . 1 117 117 ASN H H 1 8.838 0.020 . 1 . . . . . 116 ASN H . 53592 1 319 . 1 . 1 117 117 ASN CA C 13 51.547 0.400 . 1 . . . . . 116 ASN CA . 53592 1 320 . 1 . 1 117 117 ASN CB C 13 41.269 0.400 . 1 . . . . . 116 ASN CB . 53592 1 321 . 1 . 1 117 117 ASN N N 15 121.698 0.400 . 1 . . . . . 116 ASN N . 53592 1 322 . 1 . 1 118 118 LYS H H 1 7.342 0.020 . 1 . . . . . 117 LYS H . 53592 1 323 . 1 . 1 118 118 LYS CA C 13 57.323 0.400 . 1 . . . . . 117 LYS CA . 53592 1 324 . 1 . 1 118 118 LYS CB C 13 29.589 0.400 . 1 . . . . . 117 LYS CB . 53592 1 325 . 1 . 1 118 118 LYS N N 15 112.136 0.400 . 1 . . . . . 117 LYS N . 53592 1 326 . 1 . 1 119 119 SER H H 1 8.899 0.020 . 1 . . . . . 118 SER H . 53592 1 327 . 1 . 1 119 119 SER CA C 13 60.958 0.400 . 1 . . . . . 118 SER CA . 53592 1 328 . 1 . 1 119 119 SER CB C 13 63.052 0.400 . 1 . . . . . 118 SER CB . 53592 1 329 . 1 . 1 119 119 SER N N 15 112.687 0.400 . 1 . . . . . 118 SER N . 53592 1 330 . 1 . 1 120 120 ASP H H 1 8.542 0.020 . 1 . . . . . 119 ASP H . 53592 1 331 . 1 . 1 120 120 ASP CA C 13 54.086 0.400 . 1 . . . . . 119 ASP CA . 53592 1 332 . 1 . 1 120 120 ASP CB C 13 41.367 0.400 . 1 . . . . . 119 ASP CB . 53592 1 333 . 1 . 1 120 120 ASP N N 15 115.988 0.400 . 1 . . . . . 119 ASP N . 53592 1 334 . 1 . 1 121 121 LEU H H 1 7.825 0.020 . 1 . . . . . 120 LEU H . 53592 1 335 . 1 . 1 121 121 LEU CA C 13 54.772 0.400 . 1 . . . . . 120 LEU CA . 53592 1 336 . 1 . 1 121 121 LEU CB C 13 42.392 0.400 . 1 . . . . . 120 LEU CB . 53592 1 337 . 1 . 1 121 121 LEU N N 15 120.372 0.400 . 1 . . . . . 120 LEU N . 53592 1 338 . 1 . 1 122 122 CYS H H 1 8.429 0.020 . 1 . . . . . 121 CYS H . 53592 1 339 . 1 . 1 122 122 CYS CA C 13 59.058 0.400 . 1 . . . . . 121 CYS CA . 53592 1 340 . 1 . 1 122 122 CYS CB C 13 27.523 0.400 . 1 . . . . . 121 CYS CB . 53592 1 341 . 1 . 1 122 122 CYS N N 15 116.871 0.400 . 1 . . . . . 121 CYS N . 53592 1 342 . 1 . 1 123 123 SER H H 1 7.519 0.020 . 1 . . . . . 122 SER H . 53592 1 343 . 1 . 1 123 123 SER CA C 13 56.417 0.400 . 1 . . . . . 122 SER CA . 53592 1 344 . 1 . 1 123 123 SER CB C 13 62.142 0.400 . 1 . . . . . 122 SER CB . 53592 1 345 . 1 . 1 123 123 SER N N 15 115.921 0.400 . 1 . . . . . 122 SER N . 53592 1 346 . 1 . 1 124 124 ARG H H 1 7.717 0.020 . 1 . . . . . 123 ARG H . 53592 1 347 . 1 . 1 124 124 ARG CA C 13 55.922 0.400 . 1 . . . . . 123 ARG CA . 53592 1 348 . 1 . 1 124 124 ARG CB C 13 32.668 0.400 . 1 . . . . . 123 ARG CB . 53592 1 349 . 1 . 1 124 124 ARG N N 15 120.878 0.400 . 1 . . . . . 123 ARG N . 53592 1 350 . 1 . 1 125 125 THR H H 1 9.148 0.020 . 1 . . . . . 124 THR H . 53592 1 351 . 1 . 1 125 125 THR CA C 13 61.729 0.400 . 1 . . . . . 124 THR CA . 53592 1 352 . 1 . 1 125 125 THR CB C 13 69.208 0.400 . 1 . . . . . 124 THR CB . 53592 1 353 . 1 . 1 125 125 THR N N 15 114.604 0.400 . 1 . . . . . 124 THR N . 53592 1 354 . 1 . 1 126 126 VAL H H 1 7.581 0.020 . 1 . . . . . 125 VAL H . 53592 1 355 . 1 . 1 126 126 VAL CA C 13 61.419 0.400 . 1 . . . . . 125 VAL CA . 53592 1 356 . 1 . 1 126 126 VAL CB C 13 33.206 0.400 . 1 . . . . . 125 VAL CB . 53592 1 357 . 1 . 1 126 126 VAL N N 15 124.260 0.400 . 1 . . . . . 125 VAL N . 53592 1 358 . 1 . 1 127 127 ASP H H 1 8.591 0.020 . 1 . . . . . 126 ASP H . 53592 1 359 . 1 . 1 127 127 ASP CA C 13 54.206 0.400 . 1 . . . . . 126 ASP CA . 53592 1 360 . 1 . 1 127 127 ASP CB C 13 42.158 0.400 . 1 . . . . . 126 ASP CB . 53592 1 361 . 1 . 1 127 127 ASP N N 15 128.204 0.400 . 1 . . . . . 126 ASP N . 53592 1 362 . 1 . 1 128 128 THR H H 1 8.778 0.020 . 1 . . . . . 127 THR H . 53592 1 363 . 1 . 1 128 128 THR CA C 13 67.045 0.400 . 1 . . . . . 127 THR CA . 53592 1 364 . 1 . 1 128 128 THR CB C 13 68.982 0.400 . 1 . . . . . 127 THR CB . 53592 1 365 . 1 . 1 128 128 THR N N 15 121.911 0.400 . 1 . . . . . 127 THR N . 53592 1 366 . 1 . 1 129 129 LYS H H 1 8.467 0.020 . 1 . . . . . 128 LYS H . 53592 1 367 . 1 . 1 129 129 LYS CA C 13 59.361 0.400 . 1 . . . . . 128 LYS CA . 53592 1 368 . 1 . 1 129 129 LYS CB C 13 32.049 0.400 . 1 . . . . . 128 LYS CB . 53592 1 369 . 1 . 1 129 129 LYS N N 15 120.422 0.400 . 1 . . . . . 128 LYS N . 53592 1 370 . 1 . 1 130 130 GLN H H 1 7.263 0.020 . 1 . . . . . 129 GLN H . 53592 1 371 . 1 . 1 130 130 GLN CA C 13 58.597 0.400 . 1 . . . . . 129 GLN CA . 53592 1 372 . 1 . 1 130 130 GLN CB C 13 28.780 0.400 . 1 . . . . . 129 GLN CB . 53592 1 373 . 1 . 1 130 130 GLN N N 15 117.221 0.400 . 1 . . . . . 129 GLN N . 53592 1 374 . 1 . 1 131 131 ALA H H 1 7.083 0.020 . 1 . . . . . 130 ALA H . 53592 1 375 . 1 . 1 131 131 ALA CA C 13 54.960 0.400 . 1 . . . . . 130 ALA CA . 53592 1 376 . 1 . 1 131 131 ALA CB C 13 18.934 0.400 . 1 . . . . . 130 ALA CB . 53592 1 377 . 1 . 1 131 131 ALA N N 15 122.693 0.400 . 1 . . . . . 130 ALA N . 53592 1 378 . 1 . 1 132 132 GLN H H 1 8.382 0.020 . 1 . . . . . 131 GLN H . 53592 1 379 . 1 . 1 132 132 GLN CA C 13 58.951 0.400 . 1 . . . . . 131 GLN CA . 53592 1 380 . 1 . 1 132 132 GLN CB C 13 28.563 0.400 . 1 . . . . . 131 GLN CB . 53592 1 381 . 1 . 1 132 132 GLN N N 15 117.070 0.400 . 1 . . . . . 131 GLN N . 53592 1 382 . 1 . 1 133 133 ASP H H 1 8.492 0.020 . 1 . . . . . 132 ASP H . 53592 1 383 . 1 . 1 133 133 ASP CA C 13 57.260 0.400 . 1 . . . . . 132 ASP CA . 53592 1 384 . 1 . 1 133 133 ASP CB C 13 39.770 0.400 . 1 . . . . . 132 ASP CB . 53592 1 385 . 1 . 1 133 133 ASP N N 15 120.359 0.400 . 1 . . . . . 132 ASP N . 53592 1 386 . 1 . 1 134 134 LEU H H 1 7.575 0.020 . 1 . . . . . 133 LEU H . 53592 1 387 . 1 . 1 134 134 LEU CA C 13 57.686 0.400 . 1 . . . . . 133 LEU CA . 53592 1 388 . 1 . 1 134 134 LEU CB C 13 41.662 0.400 . 1 . . . . . 133 LEU CB . 53592 1 389 . 1 . 1 134 134 LEU N N 15 123.604 0.400 . 1 . . . . . 133 LEU N . 53592 1 390 . 1 . 1 135 135 ALA H H 1 8.249 0.020 . 1 . . . . . 134 ALA H . 53592 1 391 . 1 . 1 135 135 ALA CA C 13 55.846 0.400 . 1 . . . . . 134 ALA CA . 53592 1 392 . 1 . 1 135 135 ALA CB C 13 18.207 0.400 . 1 . . . . . 134 ALA CB . 53592 1 393 . 1 . 1 135 135 ALA N N 15 121.475 0.400 . 1 . . . . . 134 ALA N . 53592 1 394 . 1 . 1 136 136 ARG H H 1 8.424 0.020 . 1 . . . . . 135 ARG H . 53592 1 395 . 1 . 1 136 136 ARG CA C 13 59.340 0.400 . 1 . . . . . 135 ARG CA . 53592 1 396 . 1 . 1 136 136 ARG CB C 13 29.761 0.400 . 1 . . . . . 135 ARG CB . 53592 1 397 . 1 . 1 136 136 ARG N N 15 118.148 0.400 . 1 . . . . . 135 ARG N . 53592 1 398 . 1 . 1 137 137 SER H H 1 7.980 0.020 . 1 . . . . . 136 SER H . 53592 1 399 . 1 . 1 137 137 SER CA C 13 61.501 0.400 . 1 . . . . . 136 SER CA . 53592 1 400 . 1 . 1 137 137 SER CB C 13 62.579 0.400 . 1 . . . . . 136 SER CB . 53592 1 401 . 1 . 1 137 137 SER N N 15 117.641 0.400 . 1 . . . . . 136 SER N . 53592 1 402 . 1 . 1 138 138 TYR H H 1 7.677 0.020 . 1 . . . . . 137 TYR H . 53592 1 403 . 1 . 1 138 138 TYR CA C 13 54.687 0.400 . 1 . . . . . 137 TYR CA . 53592 1 404 . 1 . 1 138 138 TYR CB C 13 38.735 0.400 . 1 . . . . . 137 TYR CB . 53592 1 405 . 1 . 1 138 138 TYR N N 15 119.798 0.400 . 1 . . . . . 137 TYR N . 53592 1 406 . 1 . 1 139 139 GLY H H 1 8.304 0.020 . 1 . . . . . 138 GLY H . 53592 1 407 . 1 . 1 139 139 GLY CA C 13 46.481 0.400 . 1 . . . . . 138 GLY CA . 53592 1 408 . 1 . 1 139 139 GLY N N 15 110.931 0.400 . 1 . . . . . 138 GLY N . 53592 1 409 . 1 . 1 140 140 ILE H H 1 8.055 0.020 . 1 . . . . . 139 ILE H . 53592 1 410 . 1 . 1 140 140 ILE CA C 13 58.481 0.400 . 1 . . . . . 139 ILE CA . 53592 1 411 . 1 . 1 140 140 ILE CB C 13 38.532 0.400 . 1 . . . . . 139 ILE CB . 53592 1 412 . 1 . 1 140 140 ILE N N 15 112.917 0.400 . 1 . . . . . 139 ILE N . 53592 1 413 . 1 . 1 141 141 PRO CA C 13 62.304 0.400 . 1 . . . . . 140 PRO CA . 53592 1 414 . 1 . 1 141 141 PRO CB C 13 33.115 0.400 . 1 . . . . . 140 PRO CB . 53592 1 415 . 1 . 1 142 142 PHE H H 1 8.289 0.020 . 1 . . . . . 141 PHE H . 53592 1 416 . 1 . 1 142 142 PHE CA C 13 54.715 0.400 . 1 . . . . . 141 PHE CA . 53592 1 417 . 1 . 1 142 142 PHE CB C 13 42.358 0.400 . 1 . . . . . 141 PHE CB . 53592 1 418 . 1 . 1 142 142 PHE N N 15 120.181 0.400 . 1 . . . . . 141 PHE N . 53592 1 419 . 1 . 1 143 143 ILE H H 1 8.375 0.020 . 1 . . . . . 142 ILE H . 53592 1 420 . 1 . 1 143 143 ILE CA C 13 59.253 0.400 . 1 . . . . . 142 ILE CA . 53592 1 421 . 1 . 1 143 143 ILE CB C 13 42.393 0.400 . 1 . . . . . 142 ILE CB . 53592 1 422 . 1 . 1 143 143 ILE N N 15 129.678 0.400 . 1 . . . . . 142 ILE N . 53592 1 423 . 1 . 1 144 144 GLU H H 1 7.905 0.020 . 1 . . . . . 143 GLU H . 53592 1 424 . 1 . 1 144 144 GLU CA C 13 55.266 0.400 . 1 . . . . . 143 GLU CA . 53592 1 425 . 1 . 1 144 144 GLU CB C 13 31.109 0.400 . 1 . . . . . 143 GLU CB . 53592 1 426 . 1 . 1 144 144 GLU N N 15 125.013 0.400 . 1 . . . . . 143 GLU N . 53592 1 427 . 1 . 1 145 145 THR H H 1 8.851 0.020 . 1 . . . . . 144 THR H . 53592 1 428 . 1 . 1 145 145 THR CA C 13 59.700 0.400 . 1 . . . . . 144 THR CA . 53592 1 429 . 1 . 1 145 145 THR CB C 13 73.597 0.400 . 1 . . . . . 144 THR CB . 53592 1 430 . 1 . 1 145 145 THR N N 15 113.564 0.400 . 1 . . . . . 144 THR N . 53592 1 431 . 1 . 1 146 146 SER H H 1 8.662 0.020 . 1 . . . . . 145 SER H . 53592 1 432 . 1 . 1 146 146 SER CA C 13 57.531 0.400 . 1 . . . . . 145 SER CA . 53592 1 433 . 1 . 1 146 146 SER CB C 13 64.388 0.400 . 1 . . . . . 145 SER CB . 53592 1 434 . 1 . 1 146 146 SER N N 15 112.018 0.400 . 1 . . . . . 145 SER N . 53592 1 435 . 1 . 1 147 147 ALA H H 1 9.172 0.020 . 1 . . . . . 146 ALA H . 53592 1 436 . 1 . 1 147 147 ALA CA C 13 54.466 0.400 . 1 . . . . . 146 ALA CA . 53592 1 437 . 1 . 1 147 147 ALA CB C 13 18.460 0.400 . 1 . . . . . 146 ALA CB . 53592 1 438 . 1 . 1 147 147 ALA N N 15 132.242 0.400 . 1 . . . . . 146 ALA N . 53592 1 439 . 1 . 1 148 148 LYS H H 1 7.014 0.020 . 1 . . . . . 147 LYS H . 53592 1 440 . 1 . 1 148 148 LYS CA C 13 58.287 0.400 . 1 . . . . . 147 LYS CA . 53592 1 441 . 1 . 1 148 148 LYS CB C 13 33.798 0.400 . 1 . . . . . 147 LYS CB . 53592 1 442 . 1 . 1 148 148 LYS N N 15 116.488 0.400 . 1 . . . . . 147 LYS N . 53592 1 443 . 1 . 1 149 149 THR H H 1 7.661 0.020 . 1 . . . . . 148 THR H . 53592 1 444 . 1 . 1 149 149 THR CA C 13 61.223 0.400 . 1 . . . . . 148 THR CA . 53592 1 445 . 1 . 1 149 149 THR CB C 13 69.483 0.400 . 1 . . . . . 148 THR CB . 53592 1 446 . 1 . 1 149 149 THR N N 15 106.232 0.400 . 1 . . . . . 148 THR N . 53592 1 447 . 1 . 1 150 150 ARG H H 1 7.752 0.020 . 1 . . . . . 149 ARG H . 53592 1 448 . 1 . 1 150 150 ARG CA C 13 58.761 0.400 . 1 . . . . . 149 ARG CA . 53592 1 449 . 1 . 1 150 150 ARG CB C 13 30.673 0.400 . 1 . . . . . 149 ARG CB . 53592 1 450 . 1 . 1 150 150 ARG N N 15 119.996 0.400 . 1 . . . . . 149 ARG N . 53592 1 451 . 1 . 1 151 151 GLN H H 1 7.807 0.020 . 1 . . . . . 150 GLN H . 53592 1 452 . 1 . 1 151 151 GLN CA C 13 57.318 0.400 . 1 . . . . . 150 GLN CA . 53592 1 453 . 1 . 1 151 151 GLN CB C 13 28.914 0.400 . 1 . . . . . 150 GLN CB . 53592 1 454 . 1 . 1 151 151 GLN N N 15 123.956 0.400 . 1 . . . . . 150 GLN N . 53592 1 455 . 1 . 1 152 152 GLY H H 1 8.916 0.020 . 1 . . . . . 151 GLY H . 53592 1 456 . 1 . 1 152 152 GLY CA C 13 46.795 0.400 . 1 . . . . . 151 GLY CA . 53592 1 457 . 1 . 1 152 152 GLY N N 15 115.123 0.400 . 1 . . . . . 151 GLY N . 53592 1 458 . 1 . 1 153 153 VAL H H 1 7.025 0.020 . 1 . . . . . 152 VAL H . 53592 1 459 . 1 . 1 153 153 VAL CA C 13 68.190 0.400 . 1 . . . . . 152 VAL CA . 53592 1 460 . 1 . 1 153 153 VAL CB C 13 31.680 0.400 . 1 . . . . . 152 VAL CB . 53592 1 461 . 1 . 1 153 153 VAL N N 15 120.235 0.400 . 1 . . . . . 152 VAL N . 53592 1 462 . 1 . 1 154 154 ASP H H 1 7.943 0.020 . 1 . . . . . 153 ASP H . 53592 1 463 . 1 . 1 154 154 ASP CA C 13 57.430 0.400 . 1 . . . . . 153 ASP CA . 53592 1 464 . 1 . 1 154 154 ASP CB C 13 39.312 0.400 . 1 . . . . . 153 ASP CB . 53592 1 465 . 1 . 1 154 154 ASP N N 15 117.147 0.400 . 1 . . . . . 153 ASP N . 53592 1 466 . 1 . 1 155 155 ASP H H 1 8.038 0.020 . 1 . . . . . 154 ASP H . 53592 1 467 . 1 . 1 155 155 ASP CA C 13 57.191 0.400 . 1 . . . . . 154 ASP CA . 53592 1 468 . 1 . 1 155 155 ASP CB C 13 40.189 0.400 . 1 . . . . . 154 ASP CB . 53592 1 469 . 1 . 1 155 155 ASP N N 15 116.109 0.400 . 1 . . . . . 154 ASP N . 53592 1 470 . 1 . 1 156 156 ALA H H 1 8.562 0.020 . 1 . . . . . 155 ALA H . 53592 1 471 . 1 . 1 156 156 ALA CA C 13 56.261 0.400 . 1 . . . . . 155 ALA CA . 53592 1 472 . 1 . 1 156 156 ALA CB C 13 17.305 0.400 . 1 . . . . . 155 ALA CB . 53592 1 473 . 1 . 1 156 156 ALA N N 15 124.688 0.400 . 1 . . . . . 155 ALA N . 53592 1 474 . 1 . 1 157 157 PHE H H 1 7.222 0.020 . 1 . . . . . 156 PHE H . 53592 1 475 . 1 . 1 157 157 PHE CA C 13 62.928 0.400 . 1 . . . . . 156 PHE CA . 53592 1 476 . 1 . 1 157 157 PHE CB C 13 39.394 0.400 . 1 . . . . . 156 PHE CB . 53592 1 477 . 1 . 1 157 157 PHE N N 15 112.901 0.400 . 1 . . . . . 156 PHE N . 53592 1 478 . 1 . 1 158 158 TYR H H 1 9.495 0.020 . 1 . . . . . 157 TYR H . 53592 1 479 . 1 . 1 158 158 TYR CA C 13 58.683 0.400 . 1 . . . . . 157 TYR CA . 53592 1 480 . 1 . 1 158 158 TYR CB C 13 35.437 0.400 . 1 . . . . . 157 TYR CB . 53592 1 481 . 1 . 1 158 158 TYR N N 15 119.440 0.400 . 1 . . . . . 157 TYR N . 53592 1 482 . 1 . 1 159 159 THR H H 1 8.595 0.020 . 1 . . . . . 158 THR H . 53592 1 483 . 1 . 1 159 159 THR CA C 13 67.772 0.400 . 1 . . . . . 158 THR CA . 53592 1 484 . 1 . 1 159 159 THR N N 15 116.522 0.400 . 1 . . . . . 158 THR N . 53592 1 485 . 1 . 1 160 160 LEU H H 1 7.304 0.020 . 1 . . . . . 159 LEU H . 53592 1 486 . 1 . 1 160 160 LEU CA C 13 57.905 0.400 . 1 . . . . . 159 LEU CA . 53592 1 487 . 1 . 1 160 160 LEU CB C 13 40.130 0.400 . 1 . . . . . 159 LEU CB . 53592 1 488 . 1 . 1 160 160 LEU N N 15 121.908 0.400 . 1 . . . . . 159 LEU N . 53592 1 489 . 1 . 1 161 161 VAL H H 1 7.660 0.020 . 1 . . . . . 160 VAL H . 53592 1 490 . 1 . 1 161 161 VAL CA C 13 67.561 0.400 . 1 . . . . . 160 VAL CA . 53592 1 491 . 1 . 1 161 161 VAL CB C 13 30.714 0.400 . 1 . . . . . 160 VAL CB . 53592 1 492 . 1 . 1 161 161 VAL N N 15 119.692 0.400 . 1 . . . . . 160 VAL N . 53592 1 493 . 1 . 1 162 162 ARG H H 1 8.094 0.020 . 1 . . . . . 161 ARG H . 53592 1 494 . 1 . 1 162 162 ARG CA C 13 60.788 0.400 . 1 . . . . . 161 ARG CA . 53592 1 495 . 1 . 1 162 162 ARG CB C 13 29.384 0.400 . 1 . . . . . 161 ARG CB . 53592 1 496 . 1 . 1 162 162 ARG N N 15 118.651 0.400 . 1 . . . . . 161 ARG N . 53592 1 497 . 1 . 1 163 163 GLU H H 1 8.306 0.020 . 1 . . . . . 162 GLU H . 53592 1 498 . 1 . 1 163 163 GLU CA C 13 58.928 0.400 . 1 . . . . . 162 GLU CA . 53592 1 499 . 1 . 1 163 163 GLU CB C 13 30.347 0.400 . 1 . . . . . 162 GLU CB . 53592 1 500 . 1 . 1 163 163 GLU N N 15 119.251 0.400 . 1 . . . . . 162 GLU N . 53592 1 501 . 1 . 1 164 164 ILE H H 1 8.413 0.020 . 1 . . . . . 163 ILE H . 53592 1 502 . 1 . 1 164 164 ILE CA C 13 66.279 0.400 . 1 . . . . . 163 ILE CA . 53592 1 503 . 1 . 1 164 164 ILE CB C 13 38.060 0.400 . 1 . . . . . 163 ILE CB . 53592 1 504 . 1 . 1 164 164 ILE N N 15 123.129 0.400 . 1 . . . . . 163 ILE N . 53592 1 505 . 1 . 1 165 165 ARG H H 1 8.684 0.020 . 1 . . . . . 164 ARG H . 53592 1 506 . 1 . 1 165 165 ARG CA C 13 60.233 0.400 . 1 . . . . . 164 ARG CA . 53592 1 507 . 1 . 1 165 165 ARG CB C 13 30.712 0.400 . 1 . . . . . 164 ARG CB . 53592 1 508 . 1 . 1 165 165 ARG N N 15 119.845 0.400 . 1 . . . . . 164 ARG N . 53592 1 509 . 1 . 1 166 166 LYS H H 1 7.848 0.020 . 1 . . . . . 165 LYS H . 53592 1 510 . 1 . 1 166 166 LYS CA C 13 58.929 0.400 . 1 . . . . . 165 LYS CA . 53592 1 511 . 1 . 1 166 166 LYS CB C 13 32.660 0.400 . 1 . . . . . 165 LYS CB . 53592 1 512 . 1 . 1 166 166 LYS N N 15 117.016 0.400 . 1 . . . . . 165 LYS N . 53592 1 513 . 1 . 1 167 167 HIS H H 1 7.807 0.020 . 1 . . . . . 166 HIS H . 53592 1 514 . 1 . 1 167 167 HIS CA C 13 57.763 0.400 . 1 . . . . . 166 HIS CA . 53592 1 515 . 1 . 1 167 167 HIS CB C 13 29.372 0.400 . 1 . . . . . 166 HIS CB . 53592 1 516 . 1 . 1 167 167 HIS N N 15 116.859 0.400 . 1 . . . . . 166 HIS N . 53592 1 517 . 1 . 1 168 168 LYS H H 1 8.001 0.020 . 1 . . . . . 167 LYS H . 53592 1 518 . 1 . 1 168 168 LYS CA C 13 57.460 0.400 . 1 . . . . . 167 LYS CA . 53592 1 519 . 1 . 1 168 168 LYS CB C 13 33.338 0.400 . 1 . . . . . 167 LYS CB . 53592 1 520 . 1 . 1 168 168 LYS N N 15 119.563 0.400 . 1 . . . . . 167 LYS N . 53592 1 521 . 1 . 1 169 169 GLU H H 1 7.941 0.020 . 1 . . . . . 168 GLU H . 53592 1 522 . 1 . 1 169 169 GLU CA C 13 56.674 0.400 . 1 . . . . . 168 GLU CA . 53592 1 523 . 1 . 1 169 169 GLU CB C 13 30.135 0.400 . 1 . . . . . 168 GLU CB . 53592 1 524 . 1 . 1 169 169 GLU N N 15 120.139 0.400 . 1 . . . . . 168 GLU N . 53592 1 525 . 1 . 1 170 170 LYS H H 1 7.667 0.020 . 1 . . . . . 169 LYS H . 53592 1 526 . 1 . 1 170 170 LYS CA C 13 58.034 0.400 . 1 . . . . . 169 LYS CA . 53592 1 527 . 1 . 1 170 170 LYS CB C 13 33.575 0.400 . 1 . . . . . 169 LYS CB . 53592 1 528 . 1 . 1 170 170 LYS N N 15 126.600 0.400 . 1 . . . . . 169 LYS N . 53592 1 stop_ save_ save_chem_shift_perturbation_1 _Chem_shift_perturbation_list.Sf_category chem_shift_perturbation _Chem_shift_perturbation_list.Sf_framecode chem_shift_perturbation_1 _Chem_shift_perturbation_list.Entry_ID 53592 _Chem_shift_perturbation_list.ID 1 _Chem_shift_perturbation_list.Name CSP_data _Chem_shift_perturbation_list.Type 'ligand binding' _Chem_shift_perturbation_list.Entity_assembly_ID . _Chem_shift_perturbation_list.Titrated_entity_assembly_name . _Chem_shift_perturbation_list.Sample_condition_list_ID 1 _Chem_shift_perturbation_list.Sample_condition_list_label $sample_conditions_1 _Chem_shift_perturbation_list.Chem_shift_ref_set_ID 1 _Chem_shift_perturbation_list.Chem_shift_ref_set_label $chem_shift_reference_1 _Chem_shift_perturbation_list.Details . _Chem_shift_perturbation_list.Text_data_format text _Chem_shift_perturbation_list.Text_data ; SEQ 1HN-APO 15N-APO SEQ 1HN-fnl0993 15N-fnl0993 1 8.5 120.351 1 8.53 120.445 2 8.762 123.289 2 8.762 123.303 3 8.355 126.801 3 8.353 126.803 4 8.727 122.144 4 8.728 122.16 5 9.133 123.705 5 9.132 123.702 6 9.225 126.11 6 9.233 126.074 7 8.107 121.992 7 8.115 122.009 9 9.088 120.369 9 9.092 120.357 11 9.076 120.87 11 9.087 120.88 12 8.421 117.9 12 8.422 117.914 13 8.697 112.19 13 8.702 112.296 14 7.467 112.152 14 7.479 112.158 15 8.25 107.903 15 8.24 107.935 18 9.403 125.56 18 9.402 125.589 19 8.762 119.977 19 8.748 119.751 20 7.656 117.105 20 7.646 117.105 23 7.593 120.658 23 7.585 120.786 24 8.089 113.882 24 8.092 113.837 25 8.937 116.084 25 8.917 116.068 26 8.015 116.592 26 8.018 116.62 27 6.727 111.409 27 6.733 111.452 28 8.6 122.61 28 8.632 122.559 29 7.459 125.696 29 7.444 125.736 42 8.712 122.703 42 8.722 122.712 43 8.882 129.043 43 8.875 128.988 44 9.057 121.562 44 9.061 121.608 45 8.126 122.107 45 8.129 122.147 46 8.33 125.956 46 8.332 125.986 47 9.531 130.21 47 9.529 130.204 48 8.296 103.326 48 8.297 103.322 49 7.717 122.585 49 7.721 122.608 50 8.977 125.537 50 8.977 125.538 51 9.402 124.984 51 9.398 124.994 52 8.83 122.607 52 8.828 122.713 53 9.152 123.711 53 9.143 123.719 55 9.202 124.232 55 9.192 124.071 56 8.889 130.101 56 8.883 130.032 74 7.594 108.778 74 7.592 108.74 75 7.901 107.936 75 7.903 107.937 77 7.208 101.104 77 7.206 101.08 78 8.175 121.063 78 8.182 121.118 79 9.317 127.523 79 9.34 127.77 80 8.794 124.852 80 8.831 124.822 81 9.151 126.23 81 9.127 126.334 82 9.329 123.83 82 9.248 123.588 83 8.783 121.505 83 8.731 121.445 84 8.4 113.398 84 8.096 112.716 85 7.945 117.098 85 7.948 117.143 86 7.876 119.163 86 7.801 118.937 87 9.264 124.639 87 9.246 124.563 88 8.485 124.369 88 8.469 124.377 89 8.025 114.456 89 7.99 114.297 90 7.482 125.161 90 7.476 125.074 91 8.376 121.573 91 8.339 121.58 92 8.648 117.423 92 8.645 117.341 93 7.631 120.826 93 7.632 120.874 94 7.846 116.985 94 7.849 116.95 95 7.227 116.623 95 7.205 116.746 96 7.774 119.076 96 7.792 118.985 97 8.41 117.89 97 8.41 117.96 98 7.936 116.688 98 7.926 116.632 99 7.861 120.063 99 7.863 120.051 101 7.78 116.974 101 7.781 116.958 102 7.706 118.22 102 7.7 118.247 104 8.149 116.005 104 8.154 116.025 105 7.934 120.887 105 7.935 120.886 106 7.6 109.201 106 7.595 109.21 107 8.449 121.36 107 8.448 121.361 108 8.415 120.886 108 8.42 120.917 109 7.616 122.037 109 7.617 122.061 111 8.328 123.073 111 8.332 123.081 112 8.106 118.07 112 8.118 117.885 113 8.984 128.908 113 9.004 128.873 114 9.231 127.971 114 9.243 127.931 115 8.213 113.371 115 8.315 113.059 116 8.845 121.678 116 8.844 121.678 117 7.342 112.136 117 7.142 110.983 118 8.904 112.659 118 8.321 110.291 119 8.547 115.973 119 8.336 114.309 120 7.831 120.345 120 7.704 119.121 121 8.434 116.912 121 8.803 116.291 122 7.523 115.905 122 7.616 116.617 123 7.719 120.832 123 7.567 121.614 124 9.156 114.578 124 9.186 114.93 125 7.585 124.254 125 7.483 124.219 126 8.6 128.18 126 8.601 128.051 127 8.787 121.937 127 8.783 122.093 128 8.476 120.373 128 8.496 120.268 129 7.261 117.227 129 7.23 116.948 130 7.092 122.69 130 7.06 122.677 131 8.423 116.916 131 8.408 116.832 132 8.489 120.35 132 8.515 120.336 133 7.584 123.654 133 7.6 123.66 134 8.258 121.452 134 8.214 121.254 135 8.431 118.154 135 8.373 118.036 136 7.982 117.648 136 8.02 117.617 137 7.679 119.76 137 7.706 119.786 138 8.312 110.883 138 8.305 110.89 139 8.055 112.867 139 8.054 112.805 141 8.295 120.164 141 8.349 120.68 142 8.379 129.679 142 8.677 129.692 143 7.908 124.98 143 8.183 125.458 144 8.86 113.573 144 8.525 110.609 145 8.671 112.041 145 8.556 112.402 146 9.173 132.25 146 9.185 132.372 147 7.03 116.421 147 6.968 116.494 148 7.675 106.241 148 7.589 106.311 149 7.759 119.915 149 7.845 120.45 150 7.813 123.939 150 8.069 124.253 151 8.921 115.092 151 8.685 115.147 152 7.03 120.214 152 7.029 120.215 153 7.946 117.136 153 8.177 117.601 154 8.038 116.089 154 8.077 116.213 155 8.567 124.668 155 8.405 124.33 156 7.227 112.871 156 7.261 112.877 157 9.506 119.447 157 9.592 119.47 158 8.598 116.499 158 8.533 116.393 159 7.308 121.892 159 7.302 121.864 160 7.666 119.729 160 7.691 119.736 161 8.097 118.606 161 8.092 118.56 162 8.306 119.274 162 8.292 119.265 163 8.412 123.096 163 8.414 123.057 164 8.68 119.772 164 8.68 119.771 165 7.845 117.067 165 7.845 117.064 166 7.806 117.107 166 7.811 117.136 167 8.017 119.359 167 8.018 119.338 168 7.919 119.998 168 7.919 120.001 169 7.65 126.545 169 7.648 126.544 ; loop_ _Chem_shift_perturbation_experiment.Experiment_ID _Chem_shift_perturbation_experiment.Experiment_name _Chem_shift_perturbation_experiment.Sample_ID _Chem_shift_perturbation_experiment.Sample_label _Chem_shift_perturbation_experiment.Sample_state _Chem_shift_perturbation_experiment.Entry_ID _Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID 1 '1D 1H' . . . 53592 1 2 '2D 1H-15N HSQC' . . . 53592 1 4 '3D HNCA' . . . 53592 1 5 '3D CBCA(CO)NH' . . . 53592 1 6 '3D HNCACB' . . . 53592 1 7 '3D HN(CO)CA' . . . 53592 1 stop_ loop_ _Chem_shift_perturbation_software.Software_ID _Chem_shift_perturbation_software.Software_label _Chem_shift_perturbation_software.Method_ID _Chem_shift_perturbation_software.Method_label _Chem_shift_perturbation_software.Entry_ID _Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID 1 $software_1 . . 53592 1 2 $software_2 . . 53592 1 3 $software_3 . . 53592 1 stop_ save_