data_50179 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50179 _Entry.Title ; Cdc42 bound to GDP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-28 _Entry.Accession_date 2020-01-28 _Entry.Last_release_date 2020-01-28 _Entry.Original_release_date 2020-01-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1_CcpNMR _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 Hyun-Seo Kang . . . . 50179 2 Katja Barthelmes . . . . 50179 3 Michael Sattler . . . . 50179 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Technische Universitaet Muenchen' . 50179 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50179 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 141 50179 '1H chemical shifts' 141 50179 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 . . 2020-05-30 . original BMRB . 50179 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50178 'Cdc42 bound to GTP' 50179 BMRB 50180 'Cdc42 bound to GTP (AMPylation at T35)' 50179 BMRB 50181 'Cdc42 bound to GDP (AMPylation at T35)' 50179 BMRB 50182 'Cdc42 bound to GTP (AMPylation at Y32)' 50179 BMRB 50183 'Cdc42 bound to GDP (AMPylation at Y32)' 50179 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50179 _Citation.ID 1 _Citation.Name 'Rab1b and Cdc42' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32123090 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational Control of Small GTPases by AMPylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 5772 _Citation.Page_last 5781 _Citation.Year 2020 _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 Katja Barthelmes . . . . 50179 1 2 Evelyn Ramcke . . . . 50179 1 3 Hyun-Seo Kang . . . . 50179 1 4 Michael Sattler . . . . 50179 1 5 Aymelt Itzen . . . . 50179 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50179 _Assembly.ID 1 _Assembly.Name Cdc42:GDP _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Cdc42 bound to GDP' _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 Cdc42 1 $entity_1_Cdc42 . . yes native no no . . . 50179 1 2 GDP 2 $entity_GDP . . no native no no . . . 50179 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1_Cdc42 _Entity.Sf_category entity _Entity.Sf_framecode entity_1_Cdc42 _Entity.Entry_ID 50179 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1_Cdc42 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HMQTIKCVVVGDGAVGKTCL LISYTTNKFPSEYVPTVFDN YAVTVMIGGEPYTLGLFDTA GLEDYDRLRPLSYPQTDVFL VCFSVVSPSSFENVKEKWVP EITHHCPKTPFLLVGTQIDL RDDPSTIEKLAKNKQKPITP ETAEKLARDLKAVKYVECSA LTQKGLKNVFDEAILAALEP PEPKKPKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 188 _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 HIS . 50179 1 2 1 MET . 50179 1 3 2 GLN . 50179 1 4 3 THR . 50179 1 5 4 ILE . 50179 1 6 5 LYS . 50179 1 7 6 CYS . 50179 1 8 7 VAL . 50179 1 9 8 VAL . 50179 1 10 9 VAL . 50179 1 11 10 GLY . 50179 1 12 11 ASP . 50179 1 13 12 GLY . 50179 1 14 13 ALA . 50179 1 15 14 VAL . 50179 1 16 15 GLY . 50179 1 17 16 LYS . 50179 1 18 17 THR . 50179 1 19 18 CYS . 50179 1 20 19 LEU . 50179 1 21 20 LEU . 50179 1 22 21 ILE . 50179 1 23 22 SER . 50179 1 24 23 TYR . 50179 1 25 24 THR . 50179 1 26 25 THR . 50179 1 27 26 ASN . 50179 1 28 27 LYS . 50179 1 29 28 PHE . 50179 1 30 29 PRO . 50179 1 31 30 SER . 50179 1 32 31 GLU . 50179 1 33 32 TYR . 50179 1 34 33 VAL . 50179 1 35 34 PRO . 50179 1 36 35 THR . 50179 1 37 36 VAL . 50179 1 38 37 PHE . 50179 1 39 38 ASP . 50179 1 40 39 ASN . 50179 1 41 40 TYR . 50179 1 42 41 ALA . 50179 1 43 42 VAL . 50179 1 44 43 THR . 50179 1 45 44 VAL . 50179 1 46 45 MET . 50179 1 47 46 ILE . 50179 1 48 47 GLY . 50179 1 49 48 GLY . 50179 1 50 49 GLU . 50179 1 51 50 PRO . 50179 1 52 51 TYR . 50179 1 53 52 THR . 50179 1 54 53 LEU . 50179 1 55 54 GLY . 50179 1 56 55 LEU . 50179 1 57 56 PHE . 50179 1 58 57 ASP . 50179 1 59 58 THR . 50179 1 60 59 ALA . 50179 1 61 60 GLY . 50179 1 62 61 LEU . 50179 1 63 62 GLU . 50179 1 64 63 ASP . 50179 1 65 64 TYR . 50179 1 66 65 ASP . 50179 1 67 66 ARG . 50179 1 68 67 LEU . 50179 1 69 68 ARG . 50179 1 70 69 PRO . 50179 1 71 70 LEU . 50179 1 72 71 SER . 50179 1 73 72 TYR . 50179 1 74 73 PRO . 50179 1 75 74 GLN . 50179 1 76 75 THR . 50179 1 77 76 ASP . 50179 1 78 77 VAL . 50179 1 79 78 PHE . 50179 1 80 79 LEU . 50179 1 81 80 VAL . 50179 1 82 81 CYS . 50179 1 83 82 PHE . 50179 1 84 83 SER . 50179 1 85 84 VAL . 50179 1 86 85 VAL . 50179 1 87 86 SER . 50179 1 88 87 PRO . 50179 1 89 88 SER . 50179 1 90 89 SER . 50179 1 91 90 PHE . 50179 1 92 91 GLU . 50179 1 93 92 ASN . 50179 1 94 93 VAL . 50179 1 95 94 LYS . 50179 1 96 95 GLU . 50179 1 97 96 LYS . 50179 1 98 97 TRP . 50179 1 99 98 VAL . 50179 1 100 99 PRO . 50179 1 101 100 GLU . 50179 1 102 101 ILE . 50179 1 103 102 THR . 50179 1 104 103 HIS . 50179 1 105 104 HIS . 50179 1 106 105 CYS . 50179 1 107 106 PRO . 50179 1 108 107 LYS . 50179 1 109 108 THR . 50179 1 110 109 PRO . 50179 1 111 110 PHE . 50179 1 112 111 LEU . 50179 1 113 112 LEU . 50179 1 114 113 VAL . 50179 1 115 114 GLY . 50179 1 116 115 THR . 50179 1 117 116 GLN . 50179 1 118 117 ILE . 50179 1 119 118 ASP . 50179 1 120 119 LEU . 50179 1 121 120 ARG . 50179 1 122 121 ASP . 50179 1 123 122 ASP . 50179 1 124 123 PRO . 50179 1 125 124 SER . 50179 1 126 125 THR . 50179 1 127 126 ILE . 50179 1 128 127 GLU . 50179 1 129 128 LYS . 50179 1 130 129 LEU . 50179 1 131 130 ALA . 50179 1 132 131 LYS . 50179 1 133 132 ASN . 50179 1 134 133 LYS . 50179 1 135 134 GLN . 50179 1 136 135 LYS . 50179 1 137 136 PRO . 50179 1 138 137 ILE . 50179 1 139 138 THR . 50179 1 140 139 PRO . 50179 1 141 140 GLU . 50179 1 142 141 THR . 50179 1 143 142 ALA . 50179 1 144 143 GLU . 50179 1 145 144 LYS . 50179 1 146 145 LEU . 50179 1 147 146 ALA . 50179 1 148 147 ARG . 50179 1 149 148 ASP . 50179 1 150 149 LEU . 50179 1 151 150 LYS . 50179 1 152 151 ALA . 50179 1 153 152 VAL . 50179 1 154 153 LYS . 50179 1 155 154 TYR . 50179 1 156 155 VAL . 50179 1 157 156 GLU . 50179 1 158 157 CYS . 50179 1 159 158 SER . 50179 1 160 159 ALA . 50179 1 161 160 LEU . 50179 1 162 161 THR . 50179 1 163 162 GLN . 50179 1 164 163 LYS . 50179 1 165 164 GLY . 50179 1 166 165 LEU . 50179 1 167 166 LYS . 50179 1 168 167 ASN . 50179 1 169 168 VAL . 50179 1 170 169 PHE . 50179 1 171 170 ASP . 50179 1 172 171 GLU . 50179 1 173 172 ALA . 50179 1 174 173 ILE . 50179 1 175 174 LEU . 50179 1 176 175 ALA . 50179 1 177 176 ALA . 50179 1 178 177 LEU . 50179 1 179 178 GLU . 50179 1 180 179 PRO . 50179 1 181 180 PRO . 50179 1 182 181 GLU . 50179 1 183 182 PRO . 50179 1 184 183 LYS . 50179 1 185 184 LYS . 50179 1 186 185 PRO . 50179 1 187 186 LYS . 50179 1 188 187 LYS . 50179 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 . HIS 1 1 50179 1 . MET 2 2 50179 1 . GLN 3 3 50179 1 . THR 4 4 50179 1 . ILE 5 5 50179 1 . LYS 6 6 50179 1 . CYS 7 7 50179 1 . VAL 8 8 50179 1 . VAL 9 9 50179 1 . VAL 10 10 50179 1 . GLY 11 11 50179 1 . ASP 12 12 50179 1 . GLY 13 13 50179 1 . ALA 14 14 50179 1 . VAL 15 15 50179 1 . GLY 16 16 50179 1 . LYS 17 17 50179 1 . THR 18 18 50179 1 . CYS 19 19 50179 1 . LEU 20 20 50179 1 . LEU 21 21 50179 1 . ILE 22 22 50179 1 . SER 23 23 50179 1 . TYR 24 24 50179 1 . THR 25 25 50179 1 . THR 26 26 50179 1 . ASN 27 27 50179 1 . LYS 28 28 50179 1 . PHE 29 29 50179 1 . PRO 30 30 50179 1 . SER 31 31 50179 1 . GLU 32 32 50179 1 . TYR 33 33 50179 1 . VAL 34 34 50179 1 . PRO 35 35 50179 1 . THR 36 36 50179 1 . VAL 37 37 50179 1 . PHE 38 38 50179 1 . ASP 39 39 50179 1 . ASN 40 40 50179 1 . TYR 41 41 50179 1 . ALA 42 42 50179 1 . VAL 43 43 50179 1 . THR 44 44 50179 1 . VAL 45 45 50179 1 . MET 46 46 50179 1 . ILE 47 47 50179 1 . GLY 48 48 50179 1 . GLY 49 49 50179 1 . GLU 50 50 50179 1 . PRO 51 51 50179 1 . TYR 52 52 50179 1 . THR 53 53 50179 1 . LEU 54 54 50179 1 . GLY 55 55 50179 1 . LEU 56 56 50179 1 . PHE 57 57 50179 1 . ASP 58 58 50179 1 . THR 59 59 50179 1 . ALA 60 60 50179 1 . GLY 61 61 50179 1 . LEU 62 62 50179 1 . GLU 63 63 50179 1 . ASP 64 64 50179 1 . TYR 65 65 50179 1 . ASP 66 66 50179 1 . ARG 67 67 50179 1 . LEU 68 68 50179 1 . ARG 69 69 50179 1 . PRO 70 70 50179 1 . LEU 71 71 50179 1 . SER 72 72 50179 1 . TYR 73 73 50179 1 . PRO 74 74 50179 1 . GLN 75 75 50179 1 . THR 76 76 50179 1 . ASP 77 77 50179 1 . VAL 78 78 50179 1 . PHE 79 79 50179 1 . LEU 80 80 50179 1 . VAL 81 81 50179 1 . CYS 82 82 50179 1 . PHE 83 83 50179 1 . SER 84 84 50179 1 . VAL 85 85 50179 1 . VAL 86 86 50179 1 . SER 87 87 50179 1 . PRO 88 88 50179 1 . SER 89 89 50179 1 . SER 90 90 50179 1 . PHE 91 91 50179 1 . GLU 92 92 50179 1 . ASN 93 93 50179 1 . VAL 94 94 50179 1 . LYS 95 95 50179 1 . GLU 96 96 50179 1 . LYS 97 97 50179 1 . TRP 98 98 50179 1 . VAL 99 99 50179 1 . PRO 100 100 50179 1 . GLU 101 101 50179 1 . ILE 102 102 50179 1 . THR 103 103 50179 1 . HIS 104 104 50179 1 . HIS 105 105 50179 1 . CYS 106 106 50179 1 . PRO 107 107 50179 1 . LYS 108 108 50179 1 . THR 109 109 50179 1 . PRO 110 110 50179 1 . PHE 111 111 50179 1 . LEU 112 112 50179 1 . LEU 113 113 50179 1 . VAL 114 114 50179 1 . GLY 115 115 50179 1 . THR 116 116 50179 1 . GLN 117 117 50179 1 . ILE 118 118 50179 1 . ASP 119 119 50179 1 . LEU 120 120 50179 1 . ARG 121 121 50179 1 . ASP 122 122 50179 1 . ASP 123 123 50179 1 . PRO 124 124 50179 1 . SER 125 125 50179 1 . THR 126 126 50179 1 . ILE 127 127 50179 1 . GLU 128 128 50179 1 . LYS 129 129 50179 1 . LEU 130 130 50179 1 . ALA 131 131 50179 1 . LYS 132 132 50179 1 . ASN 133 133 50179 1 . LYS 134 134 50179 1 . GLN 135 135 50179 1 . LYS 136 136 50179 1 . PRO 137 137 50179 1 . ILE 138 138 50179 1 . THR 139 139 50179 1 . PRO 140 140 50179 1 . GLU 141 141 50179 1 . THR 142 142 50179 1 . ALA 143 143 50179 1 . GLU 144 144 50179 1 . LYS 145 145 50179 1 . LEU 146 146 50179 1 . ALA 147 147 50179 1 . ARG 148 148 50179 1 . ASP 149 149 50179 1 . LEU 150 150 50179 1 . LYS 151 151 50179 1 . ALA 152 152 50179 1 . VAL 153 153 50179 1 . LYS 154 154 50179 1 . TYR 155 155 50179 1 . VAL 156 156 50179 1 . GLU 157 157 50179 1 . CYS 158 158 50179 1 . SER 159 159 50179 1 . ALA 160 160 50179 1 . LEU 161 161 50179 1 . THR 162 162 50179 1 . GLN 163 163 50179 1 . LYS 164 164 50179 1 . GLY 165 165 50179 1 . LEU 166 166 50179 1 . LYS 167 167 50179 1 . ASN 168 168 50179 1 . VAL 169 169 50179 1 . PHE 170 170 50179 1 . ASP 171 171 50179 1 . GLU 172 172 50179 1 . ALA 173 173 50179 1 . ILE 174 174 50179 1 . LEU 175 175 50179 1 . ALA 176 176 50179 1 . ALA 177 177 50179 1 . LEU 178 178 50179 1 . GLU 179 179 50179 1 . PRO 180 180 50179 1 . PRO 181 181 50179 1 . GLU 182 182 50179 1 . PRO 183 183 50179 1 . LYS 184 184 50179 1 . LYS 185 185 50179 1 . PRO 186 186 50179 1 . LYS 187 187 50179 1 . LYS 188 188 50179 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 50179 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name entity_GDP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 50179 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 50179 2 GDP 'Three letter code' 50179 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GDP $chem_comp_GDP 50179 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50179 _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_Cdc42 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50179 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 50179 _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_Cdc42 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pOPINM . . . 50179 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 50179 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-13 _Chem_comp.Modified_date 2014-05-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 50179 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 50179 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 50179 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 50179 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 50179 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 50179 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50179 GDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50179 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 50179 GDP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PB PB PB PB . P . . N 0 . . . 1 no no . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 50179 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 50179 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 50179 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 50179 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 50179 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 50179 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 50179 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 50179 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 50179 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 50179 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 50179 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 50179 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 50179 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 50179 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 50179 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 50179 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 50179 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 50179 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 50179 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 50179 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 50179 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 50179 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 50179 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 50179 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 50179 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 50179 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 50179 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 50179 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 50179 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 50179 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 50179 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 50179 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 50179 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 50179 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 50179 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 50179 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 50179 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 50179 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 50179 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 50179 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 50179 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 50179 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 50179 GDP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PB O1B no N 1 . 50179 GDP 2 . SING PB O2B no N 2 . 50179 GDP 3 . SING PB O3B no N 3 . 50179 GDP 4 . SING PB O3A no N 4 . 50179 GDP 5 . SING O2B HOB2 no N 5 . 50179 GDP 6 . SING O3B HOB3 no N 6 . 50179 GDP 7 . SING O3A PA no N 7 . 50179 GDP 8 . DOUB PA O1A no N 8 . 50179 GDP 9 . SING PA O2A no N 9 . 50179 GDP 10 . SING PA O5' no N 10 . 50179 GDP 11 . SING O2A HOA2 no N 11 . 50179 GDP 12 . SING O5' C5' no N 12 . 50179 GDP 13 . SING C5' C4' no N 13 . 50179 GDP 14 . SING C5' H5' no N 14 . 50179 GDP 15 . SING C5' H5'' no N 15 . 50179 GDP 16 . SING C4' O4' no N 16 . 50179 GDP 17 . SING C4' C3' no N 17 . 50179 GDP 18 . SING C4' H4' no N 18 . 50179 GDP 19 . SING O4' C1' no N 19 . 50179 GDP 20 . SING C3' O3' no N 20 . 50179 GDP 21 . SING C3' C2' no N 21 . 50179 GDP 22 . SING C3' H3' no N 22 . 50179 GDP 23 . SING O3' HO3' no N 23 . 50179 GDP 24 . SING C2' O2' no N 24 . 50179 GDP 25 . SING C2' C1' no N 25 . 50179 GDP 26 . SING C2' H2' no N 26 . 50179 GDP 27 . SING O2' HO2' no N 27 . 50179 GDP 28 . SING C1' N9 no N 28 . 50179 GDP 29 . SING C1' H1' no N 29 . 50179 GDP 30 . SING N9 C8 yes N 30 . 50179 GDP 31 . SING N9 C4 yes N 31 . 50179 GDP 32 . DOUB C8 N7 yes N 32 . 50179 GDP 33 . SING C8 H8 no N 33 . 50179 GDP 34 . SING N7 C5 yes N 34 . 50179 GDP 35 . SING C5 C6 no N 35 . 50179 GDP 36 . DOUB C5 C4 yes N 36 . 50179 GDP 37 . DOUB C6 O6 no N 37 . 50179 GDP 38 . SING C6 N1 no N 38 . 50179 GDP 39 . SING N1 C2 no N 39 . 50179 GDP 40 . SING N1 HN1 no N 40 . 50179 GDP 41 . SING C2 N2 no N 41 . 50179 GDP 42 . DOUB C2 N3 no N 42 . 50179 GDP 43 . SING N2 HN21 no N 43 . 50179 GDP 44 . SING N2 HN22 no N 44 . 50179 GDP 45 . SING N3 C4 no N 45 . 50179 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50179 _Sample.ID 1 _Sample.Name Cdc42 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1_Cdc42 . . 0.3 . . mM . . . . 50179 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50179 1 3 DTE 'natural abundance' . . . . . . 2 . . mM . . . . 50179 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50179 1 5 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 50179 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50179 _Sample_condition_list.ID 1 _Sample_condition_list.Name Cdc42 _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' 0.05 . M 50179 1 pH 7.5 . pH 50179 1 pressure 1 . atm 50179 1 temperature 298 . K 50179 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Software.Sf_category software _Software.Sf_framecode software_1_CcpNMR _Software.Entry_ID 50179 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50179 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50179 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1_600 _NMR_spectrometer.Entry_ID 50179 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50179 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50179 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50179 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1_DSS _Chem_shift_reference.Entry_ID 50179 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50179 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_Cdc42-GDP _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_Cdc42-GDP _Assigned_chem_shift_list.Entry_ID 50179 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Cdc42-GDP _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_DSS _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50179 1 2 '3D 1H-15N NOESY' . . . 50179 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLN H H 1 8.461 0.000 . 1 . . . . . 2 GLN H . 50179 1 2 . 1 . 1 3 3 GLN N N 15 122.225 0.000 . 1 . . . . . 2 GLN N . 50179 1 3 . 1 . 1 4 4 THR H H 1 8.339 0.000 . 1 . . . . . 3 THR H . 50179 1 4 . 1 . 1 4 4 THR N N 15 118.334 0.000 . 1 . . . . . 3 THR N . 50179 1 5 . 1 . 1 5 5 ILE H H 1 9.029 0.000 . 1 . . . . . 4 ILE H . 50179 1 6 . 1 . 1 5 5 ILE N N 15 126.903 0.000 . 1 . . . . . 4 ILE N . 50179 1 7 . 1 . 1 6 6 LYS H H 1 10.683 0.000 . 1 . . . . . 5 LYS H . 50179 1 8 . 1 . 1 6 6 LYS N N 15 131.664 0.000 . 1 . . . . . 5 LYS N . 50179 1 9 . 1 . 1 7 7 CYS H H 1 9.513 0.000 . 1 . . . . . 6 CYS H . 50179 1 10 . 1 . 1 7 7 CYS N N 15 131.689 0.000 . 1 . . . . . 6 CYS N . 50179 1 11 . 1 . 1 8 8 VAL H H 1 7.715 0.000 . 1 . . . . . 7 VAL H . 50179 1 12 . 1 . 1 8 8 VAL N N 15 129.325 0.000 . 1 . . . . . 7 VAL N . 50179 1 13 . 1 . 1 9 9 VAL H H 1 8.480 0.000 . 1 . . . . . 8 VAL H . 50179 1 14 . 1 . 1 9 9 VAL N N 15 126.860 0.000 . 1 . . . . . 8 VAL N . 50179 1 15 . 1 . 1 10 10 VAL H H 1 8.863 0.000 . 1 . . . . . 9 VAL H . 50179 1 16 . 1 . 1 10 10 VAL N N 15 117.323 0.000 . 1 . . . . . 9 VAL N . 50179 1 17 . 1 . 1 11 11 GLY H H 1 6.792 0.000 . 1 . . . . . 10 GLY H . 50179 1 18 . 1 . 1 11 11 GLY N N 15 107.759 0.000 . 1 . . . . . 10 GLY N . 50179 1 19 . 1 . 1 13 13 GLY H H 1 8.759 0.000 . 1 . . . . . 12 GLY H . 50179 1 20 . 1 . 1 13 13 GLY N N 15 105.171 0.000 . 1 . . . . . 12 GLY N . 50179 1 21 . 1 . 1 14 14 ALA H H 1 8.324 0.000 . 1 . . . . . 13 ALA H . 50179 1 22 . 1 . 1 14 14 ALA N N 15 119.854 0.000 . 1 . . . . . 13 ALA N . 50179 1 23 . 1 . 1 15 15 VAL H H 1 7.556 0.000 . 1 . . . . . 14 VAL H . 50179 1 24 . 1 . 1 15 15 VAL N N 15 110.849 0.000 . 1 . . . . . 14 VAL N . 50179 1 25 . 1 . 1 16 16 GLY H H 1 8.707 0.000 . 1 . . . . . 15 GLY H . 50179 1 26 . 1 . 1 16 16 GLY N N 15 109.612 0.000 . 1 . . . . . 15 GLY N . 50179 1 27 . 1 . 1 17 17 LYS H H 1 9.375 0.000 . 1 . . . . . 16 LYS H . 50179 1 28 . 1 . 1 17 17 LYS N N 15 125.261 0.000 . 1 . . . . . 16 LYS N . 50179 1 29 . 1 . 1 18 18 THR H H 1 8.794 0.000 . 1 . . . . . 17 THR H . 50179 1 30 . 1 . 1 18 18 THR N N 15 118.013 0.000 . 1 . . . . . 17 THR N . 50179 1 31 . 1 . 1 19 19 CYS H H 1 9.050 0.000 . 1 . . . . . 18 CYS H . 50179 1 32 . 1 . 1 19 19 CYS N N 15 119.636 0.000 . 1 . . . . . 18 CYS N . 50179 1 33 . 1 . 1 20 20 LEU H H 1 8.121 0.000 . 1 . . . . . 19 LEU H . 50179 1 34 . 1 . 1 20 20 LEU N N 15 120.948 0.000 . 1 . . . . . 19 LEU N . 50179 1 35 . 1 . 1 21 21 LEU H H 1 7.559 0.000 . 1 . . . . . 20 LEU H . 50179 1 36 . 1 . 1 21 21 LEU N N 15 119.073 0.000 . 1 . . . . . 20 LEU N . 50179 1 37 . 1 . 1 22 22 ILE H H 1 8.650 0.000 . 1 . . . . . 21 ILE H . 50179 1 38 . 1 . 1 22 22 ILE N N 15 121.268 0.000 . 1 . . . . . 21 ILE N . 50179 1 39 . 1 . 1 23 23 SER H H 1 8.847 0.000 . 1 . . . . . 22 SER H . 50179 1 40 . 1 . 1 23 23 SER N N 15 119.528 0.000 . 1 . . . . . 22 SER N . 50179 1 41 . 1 . 1 24 24 TYR H H 1 7.951 0.000 . 1 . . . . . 23 TYR H . 50179 1 42 . 1 . 1 24 24 TYR N N 15 117.823 0.000 . 1 . . . . . 23 TYR N . 50179 1 43 . 1 . 1 25 25 THR H H 1 7.909 0.000 . 1 . . . . . 24 THR H . 50179 1 44 . 1 . 1 25 25 THR N N 15 105.607 0.000 . 1 . . . . . 24 THR N . 50179 1 45 . 1 . 1 26 26 THR H H 1 8.124 0.000 . 1 . . . . . 25 THR H . 50179 1 46 . 1 . 1 26 26 THR N N 15 109.887 0.000 . 1 . . . . . 25 THR N . 50179 1 47 . 1 . 1 27 27 ASN H H 1 7.799 0.000 . 1 . . . . . 26 ASN H . 50179 1 48 . 1 . 1 27 27 ASN N N 15 116.397 0.000 . 1 . . . . . 26 ASN N . 50179 1 49 . 1 . 1 44 44 THR H H 1 8.590 0.000 . 1 . . . . . 43 THR H . 50179 1 50 . 1 . 1 44 44 THR N N 15 121.353 0.000 . 1 . . . . . 43 THR N . 50179 1 51 . 1 . 1 47 47 ILE H H 1 9.165 0.000 . 1 . . . . . 46 ILE H . 50179 1 52 . 1 . 1 47 47 ILE N N 15 126.006 0.000 . 1 . . . . . 46 ILE N . 50179 1 53 . 1 . 1 49 49 GLY H H 1 8.592 0.000 . 1 . . . . . 48 GLY H . 50179 1 54 . 1 . 1 49 49 GLY N N 15 105.218 0.000 . 1 . . . . . 48 GLY N . 50179 1 55 . 1 . 1 50 50 GLU H H 1 7.761 0.000 . 1 . . . . . 49 GLU H . 50179 1 56 . 1 . 1 50 50 GLU N N 15 121.154 0.000 . 1 . . . . . 49 GLU N . 50179 1 57 . 1 . 1 52 52 TYR H H 1 9.322 0.000 . 1 . . . . . 51 TYR H . 50179 1 58 . 1 . 1 52 52 TYR N N 15 122.417 0.000 . 1 . . . . . 51 TYR N . 50179 1 59 . 1 . 1 53 53 THR H H 1 8.793 0.000 . 1 . . . . . 52 THR H . 50179 1 60 . 1 . 1 53 53 THR N N 15 118.066 0.000 . 1 . . . . . 52 THR N . 50179 1 61 . 1 . 1 54 54 LEU H H 1 9.504 0.000 . 1 . . . . . 53 LEU H . 50179 1 62 . 1 . 1 54 54 LEU N N 15 131.694 0.000 . 1 . . . . . 53 LEU N . 50179 1 63 . 1 . 1 55 55 GLY H H 1 9.665 0.000 . 1 . . . . . 54 GLY H . 50179 1 64 . 1 . 1 55 55 GLY N N 15 116.291 0.000 . 1 . . . . . 54 GLY N . 50179 1 65 . 1 . 1 56 56 LEU H H 1 8.820 0.000 . 1 . . . . . 55 LEU H . 50179 1 66 . 1 . 1 56 56 LEU N N 15 126.224 0.000 . 1 . . . . . 55 LEU N . 50179 1 67 . 1 . 1 57 57 PHE H H 1 9.303 0.000 . 1 . . . . . 56 PHE H . 50179 1 68 . 1 . 1 57 57 PHE N N 15 122.367 0.000 . 1 . . . . . 56 PHE N . 50179 1 69 . 1 . 1 59 59 THR H H 1 8.323 0.000 . 1 . . . . . 58 THR H . 50179 1 70 . 1 . 1 59 59 THR N N 15 119.660 0.000 . 1 . . . . . 58 THR N . 50179 1 71 . 1 . 1 60 60 ALA H H 1 8.266 0.000 . 1 . . . . . 59 ALA H . 50179 1 72 . 1 . 1 60 60 ALA N N 15 124.886 0.000 . 1 . . . . . 59 ALA N . 50179 1 73 . 1 . 1 61 61 GLY H H 1 8.164 0.000 . 1 . . . . . 60 GLY H . 50179 1 74 . 1 . 1 61 61 GLY N N 15 123.264 0.000 . 1 . . . . . 60 GLY N . 50179 1 75 . 1 . 1 62 62 LEU H H 1 8.281 0.000 . 1 . . . . . 61 LEU H . 50179 1 76 . 1 . 1 62 62 LEU N N 15 116.858 0.000 . 1 . . . . . 61 LEU N . 50179 1 77 . 1 . 1 63 63 GLU H H 1 9.056 0.000 . 1 . . . . . 62 GLU H . 50179 1 78 . 1 . 1 63 63 GLU N N 15 123.014 0.000 . 1 . . . . . 62 GLU N . 50179 1 79 . 1 . 1 64 64 ASP H H 1 8.431 0.000 . 1 . . . . . 63 ASP H . 50179 1 80 . 1 . 1 64 64 ASP N N 15 117.561 0.000 . 1 . . . . . 63 ASP N . 50179 1 81 . 1 . 1 71 71 LEU H H 1 7.395 0.000 . 1 . . . . . 70 LEU H . 50179 1 82 . 1 . 1 71 71 LEU N N 15 118.431 0.000 . 1 . . . . . 70 LEU N . 50179 1 83 . 1 . 1 72 72 SER H H 1 7.808 0.000 . 1 . . . . . 71 SER H . 50179 1 84 . 1 . 1 72 72 SER N N 15 112.059 0.000 . 1 . . . . . 71 SER N . 50179 1 85 . 1 . 1 73 73 TYR H H 1 7.253 0.000 . 1 . . . . . 72 TYR H . 50179 1 86 . 1 . 1 73 73 TYR N N 15 120.578 0.000 . 1 . . . . . 72 TYR N . 50179 1 87 . 1 . 1 75 75 GLN H H 1 9.038 0.000 . 1 . . . . . 74 GLN H . 50179 1 88 . 1 . 1 75 75 GLN N N 15 115.338 0.000 . 1 . . . . . 74 GLN N . 50179 1 89 . 1 . 1 76 76 THR H H 1 7.425 0.000 . 1 . . . . . 75 THR H . 50179 1 90 . 1 . 1 76 76 THR N N 15 117.120 0.000 . 1 . . . . . 75 THR N . 50179 1 91 . 1 . 1 77 77 ASP H H 1 8.889 0.000 . 1 . . . . . 76 ASP H . 50179 1 92 . 1 . 1 77 77 ASP N N 15 124.490 0.000 . 1 . . . . . 76 ASP N . 50179 1 93 . 1 . 1 78 78 VAL H H 1 7.570 0.000 . 1 . . . . . 77 VAL H . 50179 1 94 . 1 . 1 78 78 VAL N N 15 116.365 0.000 . 1 . . . . . 77 VAL N . 50179 1 95 . 1 . 1 79 79 PHE H H 1 8.442 0.000 . 1 . . . . . 78 PHE H . 50179 1 96 . 1 . 1 79 79 PHE N N 15 122.951 0.000 . 1 . . . . . 78 PHE N . 50179 1 97 . 1 . 1 80 80 LEU H H 1 9.032 0.000 . 1 . . . . . 79 LEU H . 50179 1 98 . 1 . 1 80 80 LEU N N 15 119.548 0.000 . 1 . . . . . 79 LEU N . 50179 1 99 . 1 . 1 81 81 VAL H H 1 8.841 0.000 . 1 . . . . . 80 VAL H . 50179 1 100 . 1 . 1 81 81 VAL N N 15 125.229 0.000 . 1 . . . . . 80 VAL N . 50179 1 101 . 1 . 1 82 82 CYS H H 1 9.011 0.000 . 1 . . . . . 81 CYS H . 50179 1 102 . 1 . 1 82 82 CYS N N 15 124.245 0.000 . 1 . . . . . 81 CYS N . 50179 1 103 . 1 . 1 83 83 PHE H H 1 8.903 0.000 . 1 . . . . . 82 PHE H . 50179 1 104 . 1 . 1 83 83 PHE N N 15 118.252 0.000 . 1 . . . . . 82 PHE N . 50179 1 105 . 1 . 1 84 84 SER H H 1 8.104 0.000 . 1 . . . . . 83 SER H . 50179 1 106 . 1 . 1 84 84 SER N N 15 113.963 0.000 . 1 . . . . . 83 SER N . 50179 1 107 . 1 . 1 85 85 VAL H H 1 8.727 0.000 . 1 . . . . . 84 VAL H . 50179 1 108 . 1 . 1 85 85 VAL N N 15 121.288 0.000 . 1 . . . . . 84 VAL N . 50179 1 109 . 1 . 1 86 86 VAL H H 1 7.620 0.000 . 1 . . . . . 85 VAL H . 50179 1 110 . 1 . 1 86 86 VAL N N 15 108.333 0.000 . 1 . . . . . 85 VAL N . 50179 1 111 . 1 . 1 87 87 SER H H 1 7.797 0.000 . 1 . . . . . 86 SER H . 50179 1 112 . 1 . 1 87 87 SER N N 15 113.087 0.000 . 1 . . . . . 86 SER N . 50179 1 113 . 1 . 1 90 90 SER H H 1 8.063 0.000 . 1 . . . . . 89 SER H . 50179 1 114 . 1 . 1 90 90 SER N N 15 121.076 0.000 . 1 . . . . . 89 SER N . 50179 1 115 . 1 . 1 91 91 PHE H H 1 7.466 0.000 . 1 . . . . . 90 PHE H . 50179 1 116 . 1 . 1 91 91 PHE N N 15 125.761 0.000 . 1 . . . . . 90 PHE N . 50179 1 117 . 1 . 1 92 92 GLU H H 1 8.174 0.000 . 1 . . . . . 91 GLU H . 50179 1 118 . 1 . 1 92 92 GLU N N 15 119.945 0.000 . 1 . . . . . 91 GLU N . 50179 1 119 . 1 . 1 93 93 ASN H H 1 8.129 0.000 . 1 . . . . . 92 ASN H . 50179 1 120 . 1 . 1 93 93 ASN N N 15 114.980 0.000 . 1 . . . . . 92 ASN N . 50179 1 121 . 1 . 1 94 94 VAL H H 1 7.897 0.000 . 1 . . . . . 93 VAL H . 50179 1 122 . 1 . 1 94 94 VAL N N 15 124.537 0.000 . 1 . . . . . 93 VAL N . 50179 1 123 . 1 . 1 95 95 LYS H H 1 6.629 0.000 . 1 . . . . . 94 LYS H . 50179 1 124 . 1 . 1 95 95 LYS N N 15 115.851 0.000 . 1 . . . . . 94 LYS N . 50179 1 125 . 1 . 1 96 96 GLU H H 1 7.727 0.000 . 1 . . . . . 95 GLU H . 50179 1 126 . 1 . 1 96 96 GLU N N 15 113.173 0.000 . 1 . . . . . 95 GLU N . 50179 1 127 . 1 . 1 97 97 LYS H H 1 8.107 0.000 . 1 . . . . . 96 LYS H . 50179 1 128 . 1 . 1 97 97 LYS N N 15 116.408 0.000 . 1 . . . . . 96 LYS N . 50179 1 129 . 1 . 1 98 98 TRP H H 1 7.769 0.000 . 1 . . . . . 97 TRP H . 50179 1 130 . 1 . 1 98 98 TRP HE1 H 1 11.662 0.000 . 1 . . . . . 97 TRP HE1 . 50179 1 131 . 1 . 1 98 98 TRP N N 15 120.684 0.000 . 1 . . . . . 97 TRP N . 50179 1 132 . 1 . 1 98 98 TRP NE1 N 15 133.600 0.000 . 1 . . . . . 97 TRP NE1 . 50179 1 133 . 1 . 1 99 99 VAL H H 1 8.631 0.000 . 1 . . . . . 98 VAL H . 50179 1 134 . 1 . 1 99 99 VAL N N 15 117.166 0.000 . 1 . . . . . 98 VAL N . 50179 1 135 . 1 . 1 101 101 GLU H H 1 7.567 0.000 . 1 . . . . . 100 GLU H . 50179 1 136 . 1 . 1 101 101 GLU N N 15 117.501 0.000 . 1 . . . . . 100 GLU N . 50179 1 137 . 1 . 1 102 102 ILE H H 1 8.227 0.000 . 1 . . . . . 101 ILE H . 50179 1 138 . 1 . 1 102 102 ILE N N 15 113.406 0.000 . 1 . . . . . 101 ILE N . 50179 1 139 . 1 . 1 103 103 THR H H 1 7.866 0.000 . 1 . . . . . 102 THR H . 50179 1 140 . 1 . 1 103 103 THR N N 15 113.201 0.000 . 1 . . . . . 102 THR N . 50179 1 141 . 1 . 1 104 104 HIS H H 1 7.572 0.000 . 1 . . . . . 103 HIS H . 50179 1 142 . 1 . 1 104 104 HIS N N 15 120.678 0.000 . 1 . . . . . 103 HIS N . 50179 1 143 . 1 . 1 105 105 HIS H H 1 7.159 0.000 . 1 . . . . . 104 HIS H . 50179 1 144 . 1 . 1 105 105 HIS N N 15 113.906 0.000 . 1 . . . . . 104 HIS N . 50179 1 145 . 1 . 1 106 106 CYS H H 1 8.504 0.000 . 1 . . . . . 105 CYS H . 50179 1 146 . 1 . 1 106 106 CYS N N 15 117.647 0.000 . 1 . . . . . 105 CYS N . 50179 1 147 . 1 . 1 108 108 LYS H H 1 8.790 0.000 . 1 . . . . . 107 LYS H . 50179 1 148 . 1 . 1 108 108 LYS N N 15 116.760 0.000 . 1 . . . . . 107 LYS N . 50179 1 149 . 1 . 1 109 109 THR H H 1 7.596 0.000 . 1 . . . . . 108 THR H . 50179 1 150 . 1 . 1 109 109 THR N N 15 121.066 0.000 . 1 . . . . . 108 THR N . 50179 1 151 . 1 . 1 111 111 PHE H H 1 8.248 0.000 . 1 . . . . . 110 PHE H . 50179 1 152 . 1 . 1 111 111 PHE N N 15 113.133 0.000 . 1 . . . . . 110 PHE N . 50179 1 153 . 1 . 1 112 112 LEU H H 1 8.708 0.000 . 1 . . . . . 111 LEU H . 50179 1 154 . 1 . 1 112 112 LEU N N 15 120.659 0.000 . 1 . . . . . 111 LEU N . 50179 1 155 . 1 . 1 113 113 LEU H H 1 8.085 0.000 . 1 . . . . . 112 LEU H . 50179 1 156 . 1 . 1 113 113 LEU N N 15 122.558 0.000 . 1 . . . . . 112 LEU N . 50179 1 157 . 1 . 1 114 114 VAL H H 1 9.269 0.000 . 1 . . . . . 113 VAL H . 50179 1 158 . 1 . 1 114 114 VAL N N 15 126.395 0.000 . 1 . . . . . 113 VAL N . 50179 1 159 . 1 . 1 115 115 GLY H H 1 8.777 0.000 . 1 . . . . . 114 GLY H . 50179 1 160 . 1 . 1 115 115 GLY N N 15 115.718 0.000 . 1 . . . . . 114 GLY N . 50179 1 161 . 1 . 1 116 116 THR H H 1 9.214 0.000 . 1 . . . . . 115 THR H . 50179 1 162 . 1 . 1 116 116 THR N N 15 116.041 0.000 . 1 . . . . . 115 THR N . 50179 1 163 . 1 . 1 117 117 GLN H H 1 9.445 0.000 . 1 . . . . . 116 GLN H . 50179 1 164 . 1 . 1 117 117 GLN N N 15 109.195 0.000 . 1 . . . . . 116 GLN N . 50179 1 165 . 1 . 1 118 118 ILE H H 1 7.645 0.000 . 1 . . . . . 117 ILE H . 50179 1 166 . 1 . 1 118 118 ILE N N 15 106.711 0.000 . 1 . . . . . 117 ILE N . 50179 1 167 . 1 . 1 119 119 ASP H H 1 8.781 0.000 . 1 . . . . . 118 ASP H . 50179 1 168 . 1 . 1 119 119 ASP N N 15 119.442 0.000 . 1 . . . . . 118 ASP N . 50179 1 169 . 1 . 1 120 120 LEU H H 1 7.926 0.000 . 1 . . . . . 119 LEU H . 50179 1 170 . 1 . 1 120 120 LEU N N 15 118.339 0.000 . 1 . . . . . 119 LEU N . 50179 1 171 . 1 . 1 121 121 ARG H H 1 7.284 0.000 . 1 . . . . . 120 ARG H . 50179 1 172 . 1 . 1 121 121 ARG N N 15 117.526 0.000 . 1 . . . . . 120 ARG N . 50179 1 173 . 1 . 1 122 122 ASP H H 1 7.158 0.000 . 1 . . . . . 121 ASP H . 50179 1 174 . 1 . 1 122 122 ASP N N 15 112.182 0.000 . 1 . . . . . 121 ASP N . 50179 1 175 . 1 . 1 123 123 ASP H H 1 7.281 0.000 . 1 . . . . . 122 ASP H . 50179 1 176 . 1 . 1 123 123 ASP N N 15 122.832 0.000 . 1 . . . . . 122 ASP N . 50179 1 177 . 1 . 1 125 125 SER H H 1 8.356 0.000 . 1 . . . . . 124 SER H . 50179 1 178 . 1 . 1 125 125 SER N N 15 113.114 0.000 . 1 . . . . . 124 SER N . 50179 1 179 . 1 . 1 126 126 THR H H 1 7.948 0.000 . 1 . . . . . 125 THR H . 50179 1 180 . 1 . 1 126 126 THR N N 15 122.485 0.000 . 1 . . . . . 125 THR N . 50179 1 181 . 1 . 1 127 127 ILE H H 1 8.257 0.000 . 1 . . . . . 126 ILE H . 50179 1 182 . 1 . 1 127 127 ILE N N 15 122.047 0.000 . 1 . . . . . 126 ILE N . 50179 1 183 . 1 . 1 128 128 GLU H H 1 8.274 0.000 . 1 . . . . . 127 GLU H . 50179 1 184 . 1 . 1 128 128 GLU N N 15 120.860 0.000 . 1 . . . . . 127 GLU N . 50179 1 185 . 1 . 1 129 129 LYS H H 1 7.933 0.000 . 1 . . . . . 128 LYS H . 50179 1 186 . 1 . 1 129 129 LYS N N 15 121.277 0.000 . 1 . . . . . 128 LYS N . 50179 1 187 . 1 . 1 130 130 LEU H H 1 8.155 0.000 . 1 . . . . . 129 LEU H . 50179 1 188 . 1 . 1 130 130 LEU N N 15 119.153 0.000 . 1 . . . . . 129 LEU N . 50179 1 189 . 1 . 1 131 131 ALA H H 1 8.525 0.000 . 1 . . . . . 130 ALA H . 50179 1 190 . 1 . 1 131 131 ALA N N 15 123.165 0.000 . 1 . . . . . 130 ALA N . 50179 1 191 . 1 . 1 132 132 LYS H H 1 8.074 0.000 . 1 . . . . . 131 LYS H . 50179 1 192 . 1 . 1 132 132 LYS N N 15 120.982 0.000 . 1 . . . . . 131 LYS N . 50179 1 193 . 1 . 1 133 133 ASN H H 1 7.437 0.000 . 1 . . . . . 132 ASN H . 50179 1 194 . 1 . 1 133 133 ASN N N 15 116.279 0.000 . 1 . . . . . 132 ASN N . 50179 1 195 . 1 . 1 134 134 LYS H H 1 8.129 0.000 . 1 . . . . . 133 LYS H . 50179 1 196 . 1 . 1 134 134 LYS N N 15 114.568 0.000 . 1 . . . . . 133 LYS N . 50179 1 197 . 1 . 1 135 135 GLN H H 1 8.123 0.000 . 1 . . . . . 134 GLN H . 50179 1 198 . 1 . 1 135 135 GLN N N 15 116.526 0.000 . 1 . . . . . 134 GLN N . 50179 1 199 . 1 . 1 136 136 LYS H H 1 8.004 0.000 . 1 . . . . . 135 LYS H . 50179 1 200 . 1 . 1 136 136 LYS N N 15 119.200 0.000 . 1 . . . . . 135 LYS N . 50179 1 201 . 1 . 1 138 138 ILE H H 1 9.167 0.000 . 1 . . . . . 137 ILE H . 50179 1 202 . 1 . 1 138 138 ILE N N 15 122.816 0.000 . 1 . . . . . 137 ILE N . 50179 1 203 . 1 . 1 139 139 THR H H 1 8.010 0.000 . 1 . . . . . 138 THR H . 50179 1 204 . 1 . 1 139 139 THR N N 15 119.097 0.000 . 1 . . . . . 138 THR N . 50179 1 205 . 1 . 1 141 141 GLU H H 1 8.593 0.000 . 1 . . . . . 140 GLU H . 50179 1 206 . 1 . 1 141 141 GLU N N 15 115.284 0.000 . 1 . . . . . 140 GLU N . 50179 1 207 . 1 . 1 142 142 THR H H 1 7.605 0.000 . 1 . . . . . 141 THR H . 50179 1 208 . 1 . 1 142 142 THR N N 15 118.874 0.000 . 1 . . . . . 141 THR N . 50179 1 209 . 1 . 1 143 143 ALA H H 1 7.596 0.000 . 1 . . . . . 142 ALA H . 50179 1 210 . 1 . 1 143 143 ALA N N 15 126.140 0.000 . 1 . . . . . 142 ALA N . 50179 1 211 . 1 . 1 144 144 GLU H H 1 8.812 0.000 . 1 . . . . . 143 GLU H . 50179 1 212 . 1 . 1 144 144 GLU N N 15 118.626 0.000 . 1 . . . . . 143 GLU N . 50179 1 213 . 1 . 1 145 145 LYS H H 1 7.329 0.000 . 1 . . . . . 144 LYS H . 50179 1 214 . 1 . 1 145 145 LYS N N 15 119.454 0.000 . 1 . . . . . 144 LYS N . 50179 1 215 . 1 . 1 146 146 LEU H H 1 7.340 0.000 . 1 . . . . . 145 LEU H . 50179 1 216 . 1 . 1 146 146 LEU N N 15 120.234 0.000 . 1 . . . . . 145 LEU N . 50179 1 217 . 1 . 1 147 147 ALA H H 1 8.501 0.000 . 1 . . . . . 146 ALA H . 50179 1 218 . 1 . 1 147 147 ALA N N 15 119.432 0.000 . 1 . . . . . 146 ALA N . 50179 1 219 . 1 . 1 148 148 ARG H H 1 7.748 0.000 . 1 . . . . . 147 ARG H . 50179 1 220 . 1 . 1 148 148 ARG N N 15 116.675 0.000 . 1 . . . . . 147 ARG N . 50179 1 221 . 1 . 1 149 149 ASP H H 1 8.480 0.000 . 1 . . . . . 148 ASP H . 50179 1 222 . 1 . 1 149 149 ASP N N 15 122.575 0.000 . 1 . . . . . 148 ASP N . 50179 1 223 . 1 . 1 150 150 LEU H H 1 8.390 0.000 . 1 . . . . . 149 LEU H . 50179 1 224 . 1 . 1 150 150 LEU N N 15 115.966 0.000 . 1 . . . . . 149 LEU N . 50179 1 225 . 1 . 1 151 151 LYS H H 1 7.654 0.000 . 1 . . . . . 150 LYS H . 50179 1 226 . 1 . 1 151 151 LYS N N 15 112.389 0.000 . 1 . . . . . 150 LYS N . 50179 1 227 . 1 . 1 152 152 ALA H H 1 8.269 0.000 . 1 . . . . . 151 ALA H . 50179 1 228 . 1 . 1 152 152 ALA N N 15 120.307 0.000 . 1 . . . . . 151 ALA N . 50179 1 229 . 1 . 1 153 153 VAL H H 1 8.748 0.000 . 1 . . . . . 152 VAL H . 50179 1 230 . 1 . 1 153 153 VAL N N 15 121.313 0.000 . 1 . . . . . 152 VAL N . 50179 1 231 . 1 . 1 154 154 LYS H H 1 6.907 0.000 . 1 . . . . . 153 LYS H . 50179 1 232 . 1 . 1 154 154 LYS N N 15 108.914 0.000 . 1 . . . . . 153 LYS N . 50179 1 233 . 1 . 1 155 155 TYR H H 1 8.641 0.000 . 1 . . . . . 154 TYR H . 50179 1 234 . 1 . 1 155 155 TYR N N 15 120.846 0.000 . 1 . . . . . 154 TYR N . 50179 1 235 . 1 . 1 156 156 VAL H H 1 8.311 0.000 . 1 . . . . . 155 VAL H . 50179 1 236 . 1 . 1 156 156 VAL N N 15 122.134 0.000 . 1 . . . . . 155 VAL N . 50179 1 237 . 1 . 1 157 157 GLU H H 1 8.055 0.000 . 1 . . . . . 156 GLU H . 50179 1 238 . 1 . 1 157 157 GLU N N 15 113.732 0.000 . 1 . . . . . 156 GLU N . 50179 1 239 . 1 . 1 158 158 CYS H H 1 8.816 0.000 . 1 . . . . . 157 CYS H . 50179 1 240 . 1 . 1 158 158 CYS N N 15 112.254 0.000 . 1 . . . . . 157 CYS N . 50179 1 241 . 1 . 1 159 159 SER H H 1 8.303 0.000 . 1 . . . . . 158 SER H . 50179 1 242 . 1 . 1 159 159 SER N N 15 110.800 0.000 . 1 . . . . . 158 SER N . 50179 1 243 . 1 . 1 160 160 ALA H H 1 9.393 0.000 . 1 . . . . . 159 ALA H . 50179 1 244 . 1 . 1 160 160 ALA N N 15 132.936 0.000 . 1 . . . . . 159 ALA N . 50179 1 245 . 1 . 1 161 161 LEU H H 1 7.476 0.000 . 1 . . . . . 160 LEU H . 50179 1 246 . 1 . 1 161 161 LEU N N 15 118.925 0.000 . 1 . . . . . 160 LEU N . 50179 1 247 . 1 . 1 162 162 THR H H 1 8.090 0.000 . 1 . . . . . 161 THR H . 50179 1 248 . 1 . 1 162 162 THR N N 15 106.730 0.000 . 1 . . . . . 161 THR N . 50179 1 249 . 1 . 1 163 163 GLN H H 1 7.457 0.000 . 1 . . . . . 162 GLN H . 50179 1 250 . 1 . 1 163 163 GLN N N 15 112.986 0.000 . 1 . . . . . 162 GLN N . 50179 1 251 . 1 . 1 164 164 LYS H H 1 7.885 0.000 . 1 . . . . . 163 LYS H . 50179 1 252 . 1 . 1 164 164 LYS N N 15 124.491 0.000 . 1 . . . . . 163 LYS N . 50179 1 253 . 1 . 1 165 165 GLY H H 1 9.183 0.000 . 1 . . . . . 164 GLY H . 50179 1 254 . 1 . 1 165 165 GLY N N 15 115.339 0.000 . 1 . . . . . 164 GLY N . 50179 1 255 . 1 . 1 166 166 LEU H H 1 7.458 0.000 . 1 . . . . . 165 LEU H . 50179 1 256 . 1 . 1 166 166 LEU N N 15 121.732 0.000 . 1 . . . . . 165 LEU N . 50179 1 257 . 1 . 1 167 167 LYS H H 1 8.619 0.000 . 1 . . . . . 166 LYS H . 50179 1 258 . 1 . 1 167 167 LYS N N 15 117.610 0.000 . 1 . . . . . 166 LYS N . 50179 1 259 . 1 . 1 168 168 ASN H H 1 8.111 0.000 . 1 . . . . . 167 ASN H . 50179 1 260 . 1 . 1 168 168 ASN N N 15 115.167 0.000 . 1 . . . . . 167 ASN N . 50179 1 261 . 1 . 1 169 169 VAL H H 1 7.352 0.000 . 1 . . . . . 168 VAL H . 50179 1 262 . 1 . 1 169 169 VAL N N 15 117.477 0.000 . 1 . . . . . 168 VAL N . 50179 1 263 . 1 . 1 170 170 PHE H H 1 6.449 0.000 . 1 . . . . . 169 PHE H . 50179 1 264 . 1 . 1 170 170 PHE N N 15 114.984 0.000 . 1 . . . . . 169 PHE N . 50179 1 265 . 1 . 1 171 171 ASP H H 1 8.278 0.000 . 1 . . . . . 170 ASP H . 50179 1 266 . 1 . 1 171 171 ASP N N 15 121.333 0.000 . 1 . . . . . 170 ASP N . 50179 1 267 . 1 . 1 172 172 GLU H H 1 8.083 0.000 . 1 . . . . . 171 GLU H . 50179 1 268 . 1 . 1 172 172 GLU N N 15 116.967 0.000 . 1 . . . . . 171 GLU N . 50179 1 269 . 1 . 1 173 173 ALA H H 1 8.081 0.000 . 1 . . . . . 172 ALA H . 50179 1 270 . 1 . 1 173 173 ALA N N 15 124.722 0.000 . 1 . . . . . 172 ALA N . 50179 1 271 . 1 . 1 174 174 ILE H H 1 7.985 0.000 . 1 . . . . . 173 ILE H . 50179 1 272 . 1 . 1 174 174 ILE N N 15 116.906 0.000 . 1 . . . . . 173 ILE N . 50179 1 273 . 1 . 1 175 175 LEU H H 1 7.566 0.000 . 1 . . . . . 174 LEU H . 50179 1 274 . 1 . 1 175 175 LEU N N 15 117.459 0.000 . 1 . . . . . 174 LEU N . 50179 1 275 . 1 . 1 176 176 ALA H H 1 7.857 0.000 . 1 . . . . . 175 ALA H . 50179 1 276 . 1 . 1 176 176 ALA N N 15 119.230 0.000 . 1 . . . . . 175 ALA N . 50179 1 277 . 1 . 1 177 177 ALA H H 1 7.751 0.000 . 1 . . . . . 176 ALA H . 50179 1 278 . 1 . 1 177 177 ALA N N 15 118.004 0.000 . 1 . . . . . 176 ALA N . 50179 1 279 . 1 . 1 178 178 LEU H H 1 7.525 0.000 . 1 . . . . . 177 LEU H . 50179 1 280 . 1 . 1 178 178 LEU N N 15 115.778 0.000 . 1 . . . . . 177 LEU N . 50179 1 281 . 1 . 1 179 179 GLU H H 1 7.572 0.000 . 1 . . . . . 178 GLU H . 50179 1 282 . 1 . 1 179 179 GLU N N 15 121.990 0.000 . 1 . . . . . 178 GLU N . 50179 1 stop_ save_