data_51804 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51804 _Entry.Title ; 1H and 15N chemical shifts of WT RhoA bound to GDP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-25 _Entry.Accession_date 2023-01-25 _Entry.Last_release_date 2023-01-25 _Entry.Original_release_date 2023-01-25 _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 'NH chemical shifts for WT RhoA bound to GDP' _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 Yuan Lin . . . 0000-0002-4375-9805 51804 2 Theresa Ramelot . A. . 0000-0002-0335-1573 51804 3 Yi Zheng . . . 0000-0001-7089-6074 51804 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51804 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 119 51804 '1H chemical shifts' 119 51804 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-08-23 2023-01-25 update BMRB 'update entry citation' 51804 1 . . 2024-06-24 2023-01-25 original author 'original release' 51804 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51805 'WT RhoA bound to GMPPNP' 51804 BMRB 51806 'RhoA mutant A161V bound to GDP' 51804 BMRB 51807 'RhoA mutant A161V bound to GMPPNP' 51804 PDB 6V6U 'X-ray crystal structure from the same protein as this NMR sample' 51804 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51804 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39169042 _Citation.DOI 10.1038/s41467-024-51445-z _Citation.Full_citation . _Citation.Title ; Tumor-derived RHOA mutants interact with effectors in the GDP-bound state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 7176 _Citation.Page_last 7176 _Citation.Year 2024 _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 Yuan Lin Y. . . . 51804 1 2 Theresa Ramelot T. A. . . 51804 1 3 Simge Senyuz S. . . . 51804 1 4 Attila Gursoy A. . . . 51804 1 5 Hyunbum Jang H. . . . 51804 1 6 Ruth Nussinov R. . . . 51804 1 7 Ozlem Keskin O. . . . 51804 1 8 Yi Zheng Y. . . . 51804 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Ras, RhoA, hydrolase, Ras-like P-loop GTPases, GDP, nucleoside triphosphate hydrolase' 51804 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51804 _Assembly.ID 1 _Assembly.Name RhoA-GDP _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RhoA 1 $entity_1 . . yes native no no . . . 51804 1 2 GDP 2 $entity_GDP . . no native no no . . . 51804 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID GTPase 51804 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51804 _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 ; MAAIRKKLVIVGDGACGKTC LLIVNSKDQFPEVYVPTVFE NYVADIEVDGKQVELALWDT AGQEDYDRLRPLSYPDTDVI LMCFSIDSPDSLENIPEKWT PEVKHFCPNVPIILVGNKKD LRNDEHTRRELAKMKQEPVK PEEGRDMANRIGAFGYMECS AKTKDGVREVFEMATRAALQ A ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; RhoA 1-181 (full length 1-193, truncated at 182), contains F25N mutation for better protein expression. non-native GS at N-terminus. ; _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 181 _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 'F25N, 182-193 deleted' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P61586 . RhoA . . . . . . . . . . . . . . 51804 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Ras-like P-loop GTPases' 51804 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51804 1 2 . ALA . 51804 1 3 . ALA . 51804 1 4 . ILE . 51804 1 5 . ARG . 51804 1 6 . LYS . 51804 1 7 . LYS . 51804 1 8 . LEU . 51804 1 9 . VAL . 51804 1 10 . ILE . 51804 1 11 . VAL . 51804 1 12 . GLY . 51804 1 13 . ASP . 51804 1 14 . GLY . 51804 1 15 . ALA . 51804 1 16 . CYS . 51804 1 17 . GLY . 51804 1 18 . LYS . 51804 1 19 . THR . 51804 1 20 . CYS . 51804 1 21 . LEU . 51804 1 22 . LEU . 51804 1 23 . ILE . 51804 1 24 . VAL . 51804 1 25 . ASN . 51804 1 26 . SER . 51804 1 27 . LYS . 51804 1 28 . ASP . 51804 1 29 . GLN . 51804 1 30 . PHE . 51804 1 31 . PRO . 51804 1 32 . GLU . 51804 1 33 . VAL . 51804 1 34 . TYR . 51804 1 35 . VAL . 51804 1 36 . PRO . 51804 1 37 . THR . 51804 1 38 . VAL . 51804 1 39 . PHE . 51804 1 40 . GLU . 51804 1 41 . ASN . 51804 1 42 . TYR . 51804 1 43 . VAL . 51804 1 44 . ALA . 51804 1 45 . ASP . 51804 1 46 . ILE . 51804 1 47 . GLU . 51804 1 48 . VAL . 51804 1 49 . ASP . 51804 1 50 . GLY . 51804 1 51 . LYS . 51804 1 52 . GLN . 51804 1 53 . VAL . 51804 1 54 . GLU . 51804 1 55 . LEU . 51804 1 56 . ALA . 51804 1 57 . LEU . 51804 1 58 . TRP . 51804 1 59 . ASP . 51804 1 60 . THR . 51804 1 61 . ALA . 51804 1 62 . GLY . 51804 1 63 . GLN . 51804 1 64 . GLU . 51804 1 65 . ASP . 51804 1 66 . TYR . 51804 1 67 . ASP . 51804 1 68 . ARG . 51804 1 69 . LEU . 51804 1 70 . ARG . 51804 1 71 . PRO . 51804 1 72 . LEU . 51804 1 73 . SER . 51804 1 74 . TYR . 51804 1 75 . PRO . 51804 1 76 . ASP . 51804 1 77 . THR . 51804 1 78 . ASP . 51804 1 79 . VAL . 51804 1 80 . ILE . 51804 1 81 . LEU . 51804 1 82 . MET . 51804 1 83 . CYS . 51804 1 84 . PHE . 51804 1 85 . SER . 51804 1 86 . ILE . 51804 1 87 . ASP . 51804 1 88 . SER . 51804 1 89 . PRO . 51804 1 90 . ASP . 51804 1 91 . SER . 51804 1 92 . LEU . 51804 1 93 . GLU . 51804 1 94 . ASN . 51804 1 95 . ILE . 51804 1 96 . PRO . 51804 1 97 . GLU . 51804 1 98 . LYS . 51804 1 99 . TRP . 51804 1 100 . THR . 51804 1 101 . PRO . 51804 1 102 . GLU . 51804 1 103 . VAL . 51804 1 104 . LYS . 51804 1 105 . HIS . 51804 1 106 . PHE . 51804 1 107 . CYS . 51804 1 108 . PRO . 51804 1 109 . ASN . 51804 1 110 . VAL . 51804 1 111 . PRO . 51804 1 112 . ILE . 51804 1 113 . ILE . 51804 1 114 . LEU . 51804 1 115 . VAL . 51804 1 116 . GLY . 51804 1 117 . ASN . 51804 1 118 . LYS . 51804 1 119 . LYS . 51804 1 120 . ASP . 51804 1 121 . LEU . 51804 1 122 . ARG . 51804 1 123 . ASN . 51804 1 124 . ASP . 51804 1 125 . GLU . 51804 1 126 . HIS . 51804 1 127 . THR . 51804 1 128 . ARG . 51804 1 129 . ARG . 51804 1 130 . GLU . 51804 1 131 . LEU . 51804 1 132 . ALA . 51804 1 133 . LYS . 51804 1 134 . MET . 51804 1 135 . LYS . 51804 1 136 . GLN . 51804 1 137 . GLU . 51804 1 138 . PRO . 51804 1 139 . VAL . 51804 1 140 . LYS . 51804 1 141 . PRO . 51804 1 142 . GLU . 51804 1 143 . GLU . 51804 1 144 . GLY . 51804 1 145 . ARG . 51804 1 146 . ASP . 51804 1 147 . MET . 51804 1 148 . ALA . 51804 1 149 . ASN . 51804 1 150 . ARG . 51804 1 151 . ILE . 51804 1 152 . GLY . 51804 1 153 . ALA . 51804 1 154 . PHE . 51804 1 155 . GLY . 51804 1 156 . TYR . 51804 1 157 . MET . 51804 1 158 . GLU . 51804 1 159 . CYS . 51804 1 160 . SER . 51804 1 161 . ALA . 51804 1 162 . LYS . 51804 1 163 . THR . 51804 1 164 . LYS . 51804 1 165 . ASP . 51804 1 166 . GLY . 51804 1 167 . VAL . 51804 1 168 . ARG . 51804 1 169 . GLU . 51804 1 170 . VAL . 51804 1 171 . PHE . 51804 1 172 . GLU . 51804 1 173 . MET . 51804 1 174 . ALA . 51804 1 175 . THR . 51804 1 176 . ARG . 51804 1 177 . ALA . 51804 1 178 . ALA . 51804 1 179 . LEU . 51804 1 180 . GLN . 51804 1 181 . ALA . 51804 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 . MET 1 1 51804 1 . ALA 2 2 51804 1 . ALA 3 3 51804 1 . ILE 4 4 51804 1 . ARG 5 5 51804 1 . LYS 6 6 51804 1 . LYS 7 7 51804 1 . LEU 8 8 51804 1 . VAL 9 9 51804 1 . ILE 10 10 51804 1 . VAL 11 11 51804 1 . GLY 12 12 51804 1 . ASP 13 13 51804 1 . GLY 14 14 51804 1 . ALA 15 15 51804 1 . CYS 16 16 51804 1 . GLY 17 17 51804 1 . LYS 18 18 51804 1 . THR 19 19 51804 1 . CYS 20 20 51804 1 . LEU 21 21 51804 1 . LEU 22 22 51804 1 . ILE 23 23 51804 1 . VAL 24 24 51804 1 . ASN 25 25 51804 1 . SER 26 26 51804 1 . LYS 27 27 51804 1 . ASP 28 28 51804 1 . GLN 29 29 51804 1 . PHE 30 30 51804 1 . PRO 31 31 51804 1 . GLU 32 32 51804 1 . VAL 33 33 51804 1 . TYR 34 34 51804 1 . VAL 35 35 51804 1 . PRO 36 36 51804 1 . THR 37 37 51804 1 . VAL 38 38 51804 1 . PHE 39 39 51804 1 . GLU 40 40 51804 1 . ASN 41 41 51804 1 . TYR 42 42 51804 1 . VAL 43 43 51804 1 . ALA 44 44 51804 1 . ASP 45 45 51804 1 . ILE 46 46 51804 1 . GLU 47 47 51804 1 . VAL 48 48 51804 1 . ASP 49 49 51804 1 . GLY 50 50 51804 1 . LYS 51 51 51804 1 . GLN 52 52 51804 1 . VAL 53 53 51804 1 . GLU 54 54 51804 1 . LEU 55 55 51804 1 . ALA 56 56 51804 1 . LEU 57 57 51804 1 . TRP 58 58 51804 1 . ASP 59 59 51804 1 . THR 60 60 51804 1 . ALA 61 61 51804 1 . GLY 62 62 51804 1 . GLN 63 63 51804 1 . GLU 64 64 51804 1 . ASP 65 65 51804 1 . TYR 66 66 51804 1 . ASP 67 67 51804 1 . ARG 68 68 51804 1 . LEU 69 69 51804 1 . ARG 70 70 51804 1 . PRO 71 71 51804 1 . LEU 72 72 51804 1 . SER 73 73 51804 1 . TYR 74 74 51804 1 . PRO 75 75 51804 1 . ASP 76 76 51804 1 . THR 77 77 51804 1 . ASP 78 78 51804 1 . VAL 79 79 51804 1 . ILE 80 80 51804 1 . LEU 81 81 51804 1 . MET 82 82 51804 1 . CYS 83 83 51804 1 . PHE 84 84 51804 1 . SER 85 85 51804 1 . ILE 86 86 51804 1 . ASP 87 87 51804 1 . SER 88 88 51804 1 . PRO 89 89 51804 1 . ASP 90 90 51804 1 . SER 91 91 51804 1 . LEU 92 92 51804 1 . GLU 93 93 51804 1 . ASN 94 94 51804 1 . ILE 95 95 51804 1 . PRO 96 96 51804 1 . GLU 97 97 51804 1 . LYS 98 98 51804 1 . TRP 99 99 51804 1 . THR 100 100 51804 1 . PRO 101 101 51804 1 . GLU 102 102 51804 1 . VAL 103 103 51804 1 . LYS 104 104 51804 1 . HIS 105 105 51804 1 . PHE 106 106 51804 1 . CYS 107 107 51804 1 . PRO 108 108 51804 1 . ASN 109 109 51804 1 . VAL 110 110 51804 1 . PRO 111 111 51804 1 . ILE 112 112 51804 1 . ILE 113 113 51804 1 . LEU 114 114 51804 1 . VAL 115 115 51804 1 . GLY 116 116 51804 1 . ASN 117 117 51804 1 . LYS 118 118 51804 1 . LYS 119 119 51804 1 . ASP 120 120 51804 1 . LEU 121 121 51804 1 . ARG 122 122 51804 1 . ASN 123 123 51804 1 . ASP 124 124 51804 1 . GLU 125 125 51804 1 . HIS 126 126 51804 1 . THR 127 127 51804 1 . ARG 128 128 51804 1 . ARG 129 129 51804 1 . GLU 130 130 51804 1 . LEU 131 131 51804 1 . ALA 132 132 51804 1 . LYS 133 133 51804 1 . MET 134 134 51804 1 . LYS 135 135 51804 1 . GLN 136 136 51804 1 . GLU 137 137 51804 1 . PRO 138 138 51804 1 . VAL 139 139 51804 1 . LYS 140 140 51804 1 . PRO 141 141 51804 1 . GLU 142 142 51804 1 . GLU 143 143 51804 1 . GLY 144 144 51804 1 . ARG 145 145 51804 1 . ASP 146 146 51804 1 . MET 147 147 51804 1 . ALA 148 148 51804 1 . ASN 149 149 51804 1 . ARG 150 150 51804 1 . ILE 151 151 51804 1 . GLY 152 152 51804 1 . ALA 153 153 51804 1 . PHE 154 154 51804 1 . GLY 155 155 51804 1 . TYR 156 156 51804 1 . MET 157 157 51804 1 . GLU 158 158 51804 1 . CYS 159 159 51804 1 . SER 160 160 51804 1 . ALA 161 161 51804 1 . LYS 162 162 51804 1 . THR 163 163 51804 1 . LYS 164 164 51804 1 . ASP 165 165 51804 1 . GLY 166 166 51804 1 . VAL 167 167 51804 1 . ARG 168 168 51804 1 . GLU 169 169 51804 1 . VAL 170 170 51804 1 . PHE 171 171 51804 1 . GLU 172 172 51804 1 . MET 173 173 51804 1 . ALA 174 174 51804 1 . THR 175 175 51804 1 . ARG 176 176 51804 1 . ALA 177 177 51804 1 . ALA 178 178 51804 1 . LEU 179 179 51804 1 . GLN 180 180 51804 1 . ALA 181 181 51804 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 51804 _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 51804 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 51804 2 GDP 'Three letter code' 51804 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 51804 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 51804 _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 . . . . . . . . . . . . . 51804 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 51804 _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 'BL21 (DE3)' . . plasmid . . pGEX-4T . . . 51804 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 51804 _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 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 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 no _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 no _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 51804 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 51804 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 51804 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 51804 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 51804 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 51804 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 51804 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 51804 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 51804 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 N N . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 51804 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 51804 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 51804 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 51804 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 51804 GDP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 51804 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 51804 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 51804 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 51804 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 51804 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 51804 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 51804 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 51804 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 51804 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 51804 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 51804 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 51804 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 51804 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 51804 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 51804 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 51804 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 51804 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 51804 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 51804 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 51804 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 51804 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 51804 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 51804 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 51804 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 N N . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 51804 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 51804 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 51804 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 51804 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 51804 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 51804 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 51804 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 51804 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 51804 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 51804 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 51804 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 51804 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 51804 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 51804 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 N N 1 . 51804 GDP 2 . SING PB O2B N N 2 . 51804 GDP 3 . SING PB O3B N N 3 . 51804 GDP 4 . SING PB O3A N N 4 . 51804 GDP 5 . SING O2B HOB2 N N 5 . 51804 GDP 6 . SING O3B HOB3 N N 6 . 51804 GDP 7 . SING O3A PA N N 7 . 51804 GDP 8 . DOUB PA O1A N N 8 . 51804 GDP 9 . SING PA O2A N N 9 . 51804 GDP 10 . SING PA O5' N N 10 . 51804 GDP 11 . SING O2A HOA2 N N 11 . 51804 GDP 12 . SING O5' C5' N N 12 . 51804 GDP 13 . SING C5' C4' N N 13 . 51804 GDP 14 . SING C5' H5' N N 14 . 51804 GDP 15 . SING C5' H5'' N N 15 . 51804 GDP 16 . SING C4' O4' N N 16 . 51804 GDP 17 . SING C4' C3' N N 17 . 51804 GDP 18 . SING C4' H4' N N 18 . 51804 GDP 19 . SING O4' C1' N N 19 . 51804 GDP 20 . SING C3' O3' N N 20 . 51804 GDP 21 . SING C3' C2' N N 21 . 51804 GDP 22 . SING C3' H3' N N 22 . 51804 GDP 23 . SING O3' HO3' N N 23 . 51804 GDP 24 . SING C2' O2' N N 24 . 51804 GDP 25 . SING C2' C1' N N 25 . 51804 GDP 26 . SING C2' H2' N N 26 . 51804 GDP 27 . SING O2' HO2' N N 27 . 51804 GDP 28 . SING C1' N9 N N 28 . 51804 GDP 29 . SING C1' H1' N N 29 . 51804 GDP 30 . SING N9 C8 Y N 30 . 51804 GDP 31 . SING N9 C4 Y N 31 . 51804 GDP 32 . DOUB C8 N7 Y N 32 . 51804 GDP 33 . SING C8 H8 N N 33 . 51804 GDP 34 . SING N7 C5 Y N 34 . 51804 GDP 35 . SING C5 C6 N N 35 . 51804 GDP 36 . DOUB C5 C4 Y N 36 . 51804 GDP 37 . DOUB C6 O6 N N 37 . 51804 GDP 38 . SING C6 N1 N N 38 . 51804 GDP 39 . SING N1 C2 N N 39 . 51804 GDP 40 . SING N1 HN1 N N 40 . 51804 GDP 41 . SING C2 N2 N N 41 . 51804 GDP 42 . DOUB C2 N3 N N 42 . 51804 GDP 43 . SING N2 HN21 N N 43 . 51804 GDP 44 . SING N2 HN22 N N 44 . 51804 GDP 45 . SING N3 C4 N N 45 . 51804 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51804 _Sample.ID 1 _Sample.Name 15N-RhoA-WT-GDP _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 RhoA-WT '[U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM 0.05 . . . 51804 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 51804 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51804 1 4 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51804 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51804 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 51804 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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' 0.1 . M 51804 1 pH 7.5 . pH 51804 1 pressure 1 . atm 51804 1 temperature 298 . K 51804 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51804 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 'v.1.370 powered by Sparky 3.19' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 51804 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51804 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version v10.9 _Software.DOI . _Software.Details 'NMR data processing' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51804 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51804 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.0 _Software.DOI . _Software.Details 'on NMR' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51804 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51804 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Miki 600' _NMR_spectrometer.Details 'NMR at CCHM - Leonard' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51804 _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 '3D 1H-15N NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51804 1 2 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51804 1 3 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'large swN = 150 ppm' 51804 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '3D 1H-15N NOESY' 301-Nnoesy.tar.gz . 'Time-domain (raw spectral data)' . . 51804 1 2 '2D 1H-15N HSQC' 101-Nhsqc.tar.gz . 'Time-domain (raw spectral data)' . . 51804 1 3 '2D 1H-15N HSQC' 19-Nhsqc-swN150p.tar.gz . 'Time-domain (raw spectral data)' . 'large swN = 150 ppm' 51804 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 51804 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1.BMRB-RhoA-F25N-GDP.str _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 . . . . . 51804 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51804 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 51804 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1.BMRB-RhoA-F25N-GDP.str _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 '3D 1H-15N NOESY' . . . 51804 1 2 '2D 1H-15N HSQC' . . . 51804 1 3 '2D 1H-15N HSQC' . . . 51804 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51804 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA H H 1 8.285 0.02 . 1 . . . . . 2 ALA H . 51804 1 2 . 1 . 1 2 2 ALA N N 15 125.066 0.20 . 1 . . . . . 2 ALA N . 51804 1 3 . 1 . 1 3 3 ALA H H 1 8.174 0.02 . 1 . . . . . 3 ALA H . 51804 1 4 . 1 . 1 3 3 ALA N N 15 123.589 0.20 . 1 . . . . . 3 ALA N . 51804 1 5 . 1 . 1 4 4 ILE H H 1 8.231 0.02 . 1 . . . . . 4 ILE H . 51804 1 6 . 1 . 1 4 4 ILE N N 15 121.943 0.20 . 1 . . . . . 4 ILE N . 51804 1 7 . 1 . 1 5 5 ARG H H 1 8.524 0.02 . 1 . . . . . 5 ARG H . 51804 1 8 . 1 . 1 5 5 ARG N N 15 128.039 0.20 . 1 . . . . . 5 ARG N . 51804 1 9 . 1 . 1 6 6 LYS H H 1 8.708 0.02 . 1 . . . . . 6 LYS H . 51804 1 10 . 1 . 1 6 6 LYS N N 15 123.907 0.20 . 1 . . . . . 6 LYS N . 51804 1 11 . 1 . 1 7 7 LYS H H 1 10.520 0.02 . 1 . . . . . 7 LYS H . 51804 1 12 . 1 . 1 7 7 LYS N N 15 125.248 0.20 . 1 . . . . . 7 LYS N . 51804 1 13 . 1 . 1 8 8 LEU H H 1 9.612 0.02 . 1 . . . . . 8 LEU H . 51804 1 14 . 1 . 1 8 8 LEU N N 15 133.256 0.20 . 1 . . . . . 8 LEU N . 51804 1 15 . 1 . 1 9 9 VAL H H 1 7.879 0.02 . 1 . . . . . 9 VAL H . 51804 1 16 . 1 . 1 9 9 VAL N N 15 124.945 0.20 . 1 . . . . . 9 VAL N . 51804 1 17 . 1 . 1 10 10 ILE H H 1 8.140 0.02 . 1 . . . . . 10 ILE H . 51804 1 18 . 1 . 1 10 10 ILE N N 15 127.407 0.20 . 1 . . . . . 10 ILE N . 51804 1 19 . 1 . 1 11 11 VAL H H 1 8.657 0.02 . 1 . . . . . 11 VAL H . 51804 1 20 . 1 . 1 11 11 VAL N N 15 116.922 0.20 . 1 . . . . . 11 VAL N . 51804 1 21 . 1 . 1 12 12 GLY H H 1 6.387 0.02 . 1 . . . . . 12 GLY H . 51804 1 22 . 1 . 1 12 12 GLY N N 15 106.390 0.20 . 1 . . . . . 12 GLY N . 51804 1 23 . 1 . 1 13 13 ASP H H 1 8.801 0.02 . 1 . . . . . 13 ASP H . 51804 1 24 . 1 . 1 13 13 ASP N N 15 121.522 0.20 . 1 . . . . . 13 ASP N . 51804 1 25 . 1 . 1 14 14 GLY H H 1 8.853 0.02 . 1 . . . . . 14 GLY H . 51804 1 26 . 1 . 1 14 14 GLY N N 15 107.306 0.20 . 1 . . . . . 14 GLY N . 51804 1 27 . 1 . 1 15 15 ALA H H 1 10.438 0.02 . 1 . . . . . 15 ALA H . 51804 1 28 . 1 . 1 15 15 ALA N N 15 124.314 0.20 . 1 . . . . . 15 ALA N . 51804 1 29 . 1 . 1 16 16 CYS H H 1 7.909 0.02 . 1 . . . . . 16 CYS H . 51804 1 30 . 1 . 1 16 16 CYS N N 15 115.830 0.20 . 1 . . . . . 16 CYS N . 51804 1 31 . 1 . 1 17 17 GLY H H 1 8.353 0.02 . 1 . . . . . 17 GLY H . 51804 1 32 . 1 . 1 17 17 GLY N N 15 110.066 0.20 . 1 . . . . . 17 GLY N . 51804 1 33 . 1 . 1 18 18 LYS H H 1 10.238 0.02 . 1 . . . . . 18 LYS H . 51804 1 34 . 1 . 1 18 18 LYS N N 15 125.229 0.20 . 1 . . . . . 18 LYS N . 51804 1 35 . 1 . 1 19 19 THR H H 1 7.833 0.02 . 1 . . . . . 19 THR H . 51804 1 36 . 1 . 1 19 19 THR N N 15 105.643 0.20 . 1 . . . . . 19 THR N . 51804 1 37 . 1 . 1 20 20 CYS H H 1 8.712 0.02 . 1 . . . . . 20 CYS H . 51804 1 38 . 1 . 1 20 20 CYS N N 15 121.345 0.20 . 1 . . . . . 20 CYS N . 51804 1 39 . 1 . 1 30 30 PHE H H 1 9.054 0.02 . 1 . . . . . 30 PHE H . 51804 1 40 . 1 . 1 30 30 PHE N N 15 128.740 0.20 . 1 . . . . . 30 PHE N . 51804 1 41 . 1 . 1 33 33 VAL H H 1 7.886 0.02 . 1 . . . . . 33 VAL H . 51804 1 42 . 1 . 1 33 33 VAL N N 15 116.594 0.20 . 1 . . . . . 33 VAL N . 51804 1 43 . 1 . 1 34 34 TYR H H 1 7.915 0.02 . 1 . . . . . 34 TYR H . 51804 1 44 . 1 . 1 34 34 TYR N N 15 120.352 0.20 . 1 . . . . . 34 TYR N . 51804 1 45 . 1 . 1 35 35 VAL H H 1 7.839 0.02 . 1 . . . . . 35 VAL H . 51804 1 46 . 1 . 1 35 35 VAL N N 15 127.001 0.20 . 1 . . . . . 35 VAL N . 51804 1 47 . 1 . 1 38 38 VAL H H 1 9.156 0.02 . 1 . . . . . 38 VAL H . 51804 1 48 . 1 . 1 38 38 VAL N N 15 119.007 0.20 . 1 . . . . . 38 VAL N . 51804 1 49 . 1 . 1 43 43 VAL H H 1 7.415 0.02 . 1 . . . . . 43 VAL H . 51804 1 50 . 1 . 1 43 43 VAL N N 15 125.517 0.20 . 1 . . . . . 43 VAL N . 51804 1 51 . 1 . 1 45 45 ASP H H 1 7.919 0.02 . 1 . . . . . 45 ASP H . 51804 1 52 . 1 . 1 45 45 ASP N N 15 121.935 0.20 . 1 . . . . . 45 ASP N . 51804 1 53 . 1 . 1 46 46 ILE H H 1 9.133 0.02 . 1 . . . . . 46 ILE H . 51804 1 54 . 1 . 1 46 46 ILE N N 15 122.922 0.20 . 1 . . . . . 46 ILE N . 51804 1 55 . 1 . 1 47 47 GLU H H 1 8.299 0.02 . 1 . . . . . 47 GLU H . 51804 1 56 . 1 . 1 47 47 GLU N N 15 127.433 0.20 . 1 . . . . . 47 GLU N . 51804 1 57 . 1 . 1 49 49 ASP H H 1 9.218 0.02 . 1 . . . . . 49 ASP H . 51804 1 58 . 1 . 1 49 49 ASP N N 15 124.897 0.20 . 1 . . . . . 49 ASP N . 51804 1 59 . 1 . 1 50 50 GLY H H 1 8.759 0.02 . 1 . . . . . 50 GLY H . 51804 1 60 . 1 . 1 50 50 GLY N N 15 103.932 0.20 . 1 . . . . . 50 GLY N . 51804 1 61 . 1 . 1 51 51 LYS H H 1 8.226 0.02 . 1 . . . . . 51 LYS H . 51804 1 62 . 1 . 1 51 51 LYS N N 15 121.832 0.20 . 1 . . . . . 51 LYS N . 51804 1 63 . 1 . 1 54 54 GLU H H 1 8.888 0.02 . 1 . . . . . 54 GLU H . 51804 1 64 . 1 . 1 54 54 GLU N N 15 127.742 0.20 . 1 . . . . . 54 GLU N . 51804 1 65 . 1 . 1 55 55 LEU H H 1 9.183 0.02 . 1 . . . . . 55 LEU H . 51804 1 66 . 1 . 1 55 55 LEU N N 15 128.300 0.20 . 1 . . . . . 55 LEU N . 51804 1 67 . 1 . 1 56 56 ALA H H 1 9.366 0.02 . 1 . . . . . 56 ALA H . 51804 1 68 . 1 . 1 56 56 ALA N N 15 130.312 0.20 . 1 . . . . . 56 ALA N . 51804 1 69 . 1 . 1 58 58 TRP H H 1 8.750 0.02 . 1 . . . . . 58 TRP H . 51804 1 70 . 1 . 1 58 58 TRP HE1 H 1 9.926 0.02 . 1 . . . . . 58 TRP HE1 . 51804 1 71 . 1 . 1 58 58 TRP N N 15 125.389 0.20 . 1 . . . . . 58 TRP N . 51804 1 72 . 1 . 1 58 58 TRP NE1 N 15 128.026 0.20 . 1 . . . . . 58 TRP NE1 . 51804 1 73 . 1 . 1 59 59 ASP H H 1 8.857 0.02 . 1 . . . . . 59 ASP H . 51804 1 74 . 1 . 1 59 59 ASP N N 15 124.108 0.20 . 1 . . . . . 59 ASP N . 51804 1 75 . 1 . 1 60 60 THR H H 1 8.504 0.02 . 1 . . . . . 60 THR H . 51804 1 76 . 1 . 1 60 60 THR N N 15 111.721 0.20 . 1 . . . . . 60 THR N . 51804 1 77 . 1 . 1 61 61 ALA H H 1 8.925 0.02 . 1 . . . . . 61 ALA H . 51804 1 78 . 1 . 1 61 61 ALA N N 15 120.161 0.20 . 1 . . . . . 61 ALA N . 51804 1 79 . 1 . 1 64 64 GLU H H 1 9.094 0.02 . 1 . . . . . 64 GLU H . 51804 1 80 . 1 . 1 64 64 GLU N N 15 119.469 0.20 . 1 . . . . . 64 GLU N . 51804 1 81 . 1 . 1 65 65 ASP H H 1 8.573 0.02 . 1 . . . . . 65 ASP H . 51804 1 82 . 1 . 1 65 65 ASP N N 15 120.426 0.20 . 1 . . . . . 65 ASP N . 51804 1 83 . 1 . 1 66 66 TYR H H 1 8.090 0.02 . 1 . . . . . 66 TYR H . 51804 1 84 . 1 . 1 66 66 TYR N N 15 116.584 0.20 . 1 . . . . . 66 TYR N . 51804 1 85 . 1 . 1 67 67 ASP H H 1 7.651 0.02 . 1 . . . . . 67 ASP H . 51804 1 86 . 1 . 1 67 67 ASP N N 15 119.554 0.20 . 1 . . . . . 67 ASP N . 51804 1 87 . 1 . 1 68 68 ARG H H 1 8.646 0.02 . 1 . . . . . 68 ARG H . 51804 1 88 . 1 . 1 68 68 ARG N N 15 114.862 0.20 . 1 . . . . . 68 ARG N . 51804 1 89 . 1 . 1 69 69 LEU H H 1 7.275 0.02 . 1 . . . . . 69 LEU H . 51804 1 90 . 1 . 1 69 69 LEU N N 15 111.309 0.20 . 1 . . . . . 69 LEU N . 51804 1 91 . 1 . 1 70 70 ARG H H 1 8.270 0.02 . 1 . . . . . 70 ARG H . 51804 1 92 . 1 . 1 70 70 ARG N N 15 118.923 0.20 . 1 . . . . . 70 ARG N . 51804 1 93 . 1 . 1 72 72 LEU H H 1 7.234 0.02 . 1 . . . . . 72 LEU H . 51804 1 94 . 1 . 1 72 72 LEU N N 15 115.619 0.20 . 1 . . . . . 72 LEU N . 51804 1 95 . 1 . 1 73 73 SER H H 1 8.083 0.02 . 1 . . . . . 73 SER H . 51804 1 96 . 1 . 1 73 73 SER N N 15 113.864 0.20 . 1 . . . . . 73 SER N . 51804 1 97 . 1 . 1 74 74 TYR H H 1 6.667 0.02 . 1 . . . . . 74 TYR H . 51804 1 98 . 1 . 1 74 74 TYR N N 15 118.610 0.20 . 1 . . . . . 74 TYR N . 51804 1 99 . 1 . 1 76 76 ASP H H 1 8.855 0.02 . 1 . . . . . 76 ASP H . 51804 1 100 . 1 . 1 76 76 ASP N N 15 117.029 0.20 . 1 . . . . . 76 ASP N . 51804 1 101 . 1 . 1 77 77 THR H H 1 7.426 0.02 . 1 . . . . . 77 THR H . 51804 1 102 . 1 . 1 77 77 THR N N 15 116.463 0.20 . 1 . . . . . 77 THR N . 51804 1 103 . 1 . 1 80 80 ILE H H 1 8.274 0.02 . 1 . . . . . 80 ILE H . 51804 1 104 . 1 . 1 80 80 ILE N N 15 127.127 0.20 . 1 . . . . . 80 ILE N . 51804 1 105 . 1 . 1 81 81 LEU H H 1 8.799 0.02 . 1 . . . . . 81 LEU H . 51804 1 106 . 1 . 1 81 81 LEU N N 15 126.842 0.20 . 1 . . . . . 81 LEU N . 51804 1 107 . 1 . 1 82 82 MET H H 1 9.136 0.02 . 1 . . . . . 82 MET H . 51804 1 108 . 1 . 1 82 82 MET N N 15 127.279 0.20 . 1 . . . . . 82 MET N . 51804 1 109 . 1 . 1 85 85 SER H H 1 9.302 0.02 . 1 . . . . . 85 SER H . 51804 1 110 . 1 . 1 85 85 SER N N 15 113.862 0.20 . 1 . . . . . 85 SER N . 51804 1 111 . 1 . 1 87 87 ASP H H 1 8.306 0.02 . 1 . . . . . 87 ASP H . 51804 1 112 . 1 . 1 87 87 ASP N N 15 115.155 0.20 . 1 . . . . . 87 ASP N . 51804 1 113 . 1 . 1 88 88 SER H H 1 7.913 0.02 . 1 . . . . . 88 SER H . 51804 1 114 . 1 . 1 88 88 SER N N 15 110.264 0.20 . 1 . . . . . 88 SER N . 51804 1 115 . 1 . 1 90 90 ASP H H 1 9.022 0.02 . 1 . . . . . 90 ASP H . 51804 1 116 . 1 . 1 90 90 ASP N N 15 118.575 0.20 . 1 . . . . . 90 ASP N . 51804 1 117 . 1 . 1 91 91 SER H H 1 8.357 0.02 . 1 . . . . . 91 SER H . 51804 1 118 . 1 . 1 91 91 SER N N 15 117.595 0.20 . 1 . . . . . 91 SER N . 51804 1 119 . 1 . 1 92 92 LEU H H 1 7.156 0.02 . 1 . . . . . 92 LEU H . 51804 1 120 . 1 . 1 92 92 LEU N N 15 124.505 0.20 . 1 . . . . . 92 LEU N . 51804 1 121 . 1 . 1 93 93 GLU H H 1 7.882 0.02 . 1 . . . . . 93 GLU H . 51804 1 122 . 1 . 1 93 93 GLU N N 15 119.915 0.20 . 1 . . . . . 93 GLU N . 51804 1 123 . 1 . 1 94 94 ASN H H 1 7.569 0.02 . 1 . . . . . 94 ASN H . 51804 1 124 . 1 . 1 94 94 ASN N N 15 113.099 0.20 . 1 . . . . . 94 ASN N . 51804 1 125 . 1 . 1 95 95 ILE H H 1 8.422 0.02 . 1 . . . . . 95 ILE H . 51804 1 126 . 1 . 1 95 95 ILE N N 15 123.753 0.20 . 1 . . . . . 95 ILE N . 51804 1 127 . 1 . 1 97 97 GLU H H 1 6.555 0.02 . 1 . . . . . 97 GLU H . 51804 1 128 . 1 . 1 97 97 GLU N N 15 115.618 0.20 . 1 . . . . . 97 GLU N . 51804 1 129 . 1 . 1 99 99 TRP H H 1 7.613 0.02 . 1 . . . . . 99 TRP H . 51804 1 130 . 1 . 1 99 99 TRP HE1 H 1 11.420 0.02 . 1 . . . . . 99 TRP HE1 . 51804 1 131 . 1 . 1 99 99 TRP N N 15 120.398 0.20 . 1 . . . . . 99 TRP N . 51804 1 132 . 1 . 1 99 99 TRP NE1 N 15 132.136 0.20 . 1 . . . . . 99 TRP NE1 . 51804 1 133 . 1 . 1 100 100 THR H H 1 8.971 0.02 . 1 . . . . . 100 THR H . 51804 1 134 . 1 . 1 100 100 THR N N 15 115.202 0.20 . 1 . . . . . 100 THR N . 51804 1 135 . 1 . 1 102 102 GLU H H 1 6.939 0.02 . 1 . . . . . 102 GLU H . 51804 1 136 . 1 . 1 102 102 GLU N N 15 116.651 0.20 . 1 . . . . . 102 GLU N . 51804 1 137 . 1 . 1 103 103 VAL H H 1 8.600 0.02 . 1 . . . . . 103 VAL H . 51804 1 138 . 1 . 1 103 103 VAL N N 15 117.246 0.20 . 1 . . . . . 103 VAL N . 51804 1 139 . 1 . 1 106 106 PHE H H 1 7.494 0.02 . 1 . . . . . 106 PHE H . 51804 1 140 . 1 . 1 106 106 PHE N N 15 113.465 0.20 . 1 . . . . . 106 PHE N . 51804 1 141 . 1 . 1 107 107 CYS H H 1 8.765 0.02 . 1 . . . . . 107 CYS H . 51804 1 142 . 1 . 1 107 107 CYS N N 15 117.610 0.20 . 1 . . . . . 107 CYS N . 51804 1 143 . 1 . 1 109 109 ASN H H 1 8.786 0.02 . 1 . . . . . 109 ASN H . 51804 1 144 . 1 . 1 109 109 ASN N N 15 113.800 0.20 . 1 . . . . . 109 ASN N . 51804 1 145 . 1 . 1 110 110 VAL H H 1 7.092 0.02 . 1 . . . . . 110 VAL H . 51804 1 146 . 1 . 1 110 110 VAL N N 15 121.885 0.20 . 1 . . . . . 110 VAL N . 51804 1 147 . 1 . 1 114 114 LEU H H 1 8.403 0.02 . 1 . . . . . 114 LEU H . 51804 1 148 . 1 . 1 114 114 LEU N N 15 130.337 0.20 . 1 . . . . . 114 LEU N . 51804 1 149 . 1 . 1 116 116 GLY H H 1 8.464 0.02 . 1 . . . . . 116 GLY H . 51804 1 150 . 1 . 1 116 116 GLY N N 15 112.284 0.20 . 1 . . . . . 116 GLY N . 51804 1 151 . 1 . 1 119 119 LYS H H 1 8.714 0.02 . 1 . . . . . 119 LYS H . 51804 1 152 . 1 . 1 119 119 LYS N N 15 116.367 0.20 . 1 . . . . . 119 LYS N . 51804 1 153 . 1 . 1 120 120 ASP H H 1 8.789 0.02 . 1 . . . . . 120 ASP H . 51804 1 154 . 1 . 1 120 120 ASP N N 15 115.622 0.20 . 1 . . . . . 120 ASP N . 51804 1 155 . 1 . 1 121 121 LEU H H 1 8.109 0.02 . 1 . . . . . 121 LEU H . 51804 1 156 . 1 . 1 121 121 LEU N N 15 118.337 0.20 . 1 . . . . . 121 LEU N . 51804 1 157 . 1 . 1 122 122 ARG H H 1 7.367 0.02 . 1 . . . . . 122 ARG H . 51804 1 158 . 1 . 1 122 122 ARG N N 15 118.047 0.20 . 1 . . . . . 122 ARG N . 51804 1 159 . 1 . 1 124 124 ASP H H 1 7.121 0.02 . 1 . . . . . 124 ASP H . 51804 1 160 . 1 . 1 124 124 ASP N N 15 121.305 0.20 . 1 . . . . . 124 ASP N . 51804 1 161 . 1 . 1 125 125 GLU H H 1 9.201 0.02 . 1 . . . . . 125 GLU H . 51804 1 162 . 1 . 1 125 125 GLU N N 15 130.074 0.20 . 1 . . . . . 125 GLU N . 51804 1 163 . 1 . 1 127 127 THR H H 1 8.335 0.02 . 1 . . . . . 127 THR H . 51804 1 164 . 1 . 1 127 127 THR N N 15 117.858 0.20 . 1 . . . . . 127 THR N . 51804 1 165 . 1 . 1 129 129 ARG H H 1 8.392 0.02 . 1 . . . . . 129 ARG H . 51804 1 166 . 1 . 1 129 129 ARG N N 15 121.017 0.20 . 1 . . . . . 129 ARG N . 51804 1 167 . 1 . 1 130 130 GLU H H 1 8.404 0.02 . 1 . . . . . 130 GLU H . 51804 1 168 . 1 . 1 130 130 GLU N N 15 120.125 0.20 . 1 . . . . . 130 GLU N . 51804 1 169 . 1 . 1 132 132 ALA H H 1 8.127 0.02 . 1 . . . . . 132 ALA H . 51804 1 170 . 1 . 1 132 132 ALA N N 15 122.363 0.20 . 1 . . . . . 132 ALA N . 51804 1 171 . 1 . 1 133 133 LYS H H 1 7.491 0.02 . 1 . . . . . 133 LYS H . 51804 1 172 . 1 . 1 133 133 LYS N N 15 119.645 0.20 . 1 . . . . . 133 LYS N . 51804 1 173 . 1 . 1 135 135 LYS H H 1 8.019 0.02 . 1 . . . . . 135 LYS H . 51804 1 174 . 1 . 1 135 135 LYS N N 15 114.783 0.20 . 1 . . . . . 135 LYS N . 51804 1 175 . 1 . 1 139 139 VAL H H 1 8.862 0.02 . 1 . . . . . 139 VAL H . 51804 1 176 . 1 . 1 139 139 VAL N N 15 123.681 0.20 . 1 . . . . . 139 VAL N . 51804 1 177 . 1 . 1 142 142 GLU H H 1 9.580 0.02 . 1 . . . . . 142 GLU H . 51804 1 178 . 1 . 1 142 142 GLU N N 15 115.196 0.20 . 1 . . . . . 142 GLU N . 51804 1 179 . 1 . 1 143 143 GLU H H 1 7.258 0.02 . 1 . . . . . 143 GLU H . 51804 1 180 . 1 . 1 143 143 GLU N N 15 119.069 0.20 . 1 . . . . . 143 GLU N . 51804 1 181 . 1 . 1 144 144 GLY H H 1 7.453 0.02 . 1 . . . . . 144 GLY H . 51804 1 182 . 1 . 1 144 144 GLY N N 15 108.484 0.20 . 1 . . . . . 144 GLY N . 51804 1 183 . 1 . 1 145 145 ARG H H 1 7.674 0.02 . 1 . . . . . 145 ARG H . 51804 1 184 . 1 . 1 145 145 ARG N N 15 121.225 0.20 . 1 . . . . . 145 ARG N . 51804 1 185 . 1 . 1 146 146 ASP H H 1 7.962 0.02 . 1 . . . . . 146 ASP H . 51804 1 186 . 1 . 1 146 146 ASP N N 15 118.935 0.20 . 1 . . . . . 146 ASP N . 51804 1 187 . 1 . 1 150 150 ARG H H 1 8.258 0.02 . 1 . . . . . 150 ARG H . 51804 1 188 . 1 . 1 150 150 ARG N N 15 122.577 0.20 . 1 . . . . . 150 ARG N . 51804 1 189 . 1 . 1 151 151 ILE H H 1 7.906 0.02 . 1 . . . . . 151 ILE H . 51804 1 190 . 1 . 1 151 151 ILE N N 15 109.045 0.20 . 1 . . . . . 151 ILE N . 51804 1 191 . 1 . 1 152 152 GLY H H 1 7.662 0.02 . 1 . . . . . 152 GLY H . 51804 1 192 . 1 . 1 152 152 GLY N N 15 110.639 0.20 . 1 . . . . . 152 GLY N . 51804 1 193 . 1 . 1 153 153 ALA H H 1 8.609 0.02 . 1 . . . . . 153 ALA H . 51804 1 194 . 1 . 1 153 153 ALA N N 15 122.124 0.20 . 1 . . . . . 153 ALA N . 51804 1 195 . 1 . 1 154 154 PHE H H 1 9.756 0.02 . 1 . . . . . 154 PHE H . 51804 1 196 . 1 . 1 154 154 PHE N N 15 124.903 0.20 . 1 . . . . . 154 PHE N . 51804 1 197 . 1 . 1 155 155 GLY H H 1 7.302 0.02 . 1 . . . . . 155 GLY H . 51804 1 198 . 1 . 1 155 155 GLY N N 15 99.889 0.20 . 1 . . . . . 155 GLY N . 51804 1 199 . 1 . 1 156 156 TYR H H 1 8.292 0.02 . 1 . . . . . 156 TYR H . 51804 1 200 . 1 . 1 156 156 TYR N N 15 120.161 0.20 . 1 . . . . . 156 TYR N . 51804 1 201 . 1 . 1 157 157 MET H H 1 8.247 0.02 . 1 . . . . . 157 MET H . 51804 1 202 . 1 . 1 157 157 MET N N 15 125.729 0.20 . 1 . . . . . 157 MET N . 51804 1 203 . 1 . 1 159 159 CYS H H 1 9.120 0.02 . 1 . . . . . 159 CYS H . 51804 1 204 . 1 . 1 159 159 CYS N N 15 115.089 0.20 . 1 . . . . . 159 CYS N . 51804 1 205 . 1 . 1 160 160 SER H H 1 8.758 0.02 . 1 . . . . . 160 SER H . 51804 1 206 . 1 . 1 160 160 SER N N 15 112.023 0.20 . 1 . . . . . 160 SER N . 51804 1 207 . 1 . 1 161 161 ALA H H 1 9.365 0.02 . 1 . . . . . 161 ALA H . 51804 1 208 . 1 . 1 161 161 ALA N N 15 134.050 0.20 . 1 . . . . . 161 ALA N . 51804 1 209 . 1 . 1 162 162 LYS H H 1 7.154 0.02 . 1 . . . . . 162 LYS H . 51804 1 210 . 1 . 1 162 162 LYS N N 15 115.074 0.20 . 1 . . . . . 162 LYS N . 51804 1 211 . 1 . 1 163 163 THR H H 1 7.885 0.02 . 1 . . . . . 163 THR H . 51804 1 212 . 1 . 1 163 163 THR N N 15 106.270 0.20 . 1 . . . . . 163 THR N . 51804 1 213 . 1 . 1 164 164 LYS H H 1 7.786 0.02 . 1 . . . . . 164 LYS H . 51804 1 214 . 1 . 1 164 164 LYS N N 15 118.279 0.20 . 1 . . . . . 164 LYS N . 51804 1 215 . 1 . 1 165 165 ASP H H 1 7.919 0.02 . 1 . . . . . 165 ASP H . 51804 1 216 . 1 . 1 165 165 ASP N N 15 121.935 0.20 . 1 . . . . . 165 ASP N . 51804 1 217 . 1 . 1 166 166 GLY H H 1 9.121 0.02 . 1 . . . . . 166 GLY H . 51804 1 218 . 1 . 1 166 166 GLY N N 15 115.362 0.20 . 1 . . . . . 166 GLY N . 51804 1 219 . 1 . 1 167 167 VAL H H 1 7.337 0.02 . 1 . . . . . 167 VAL H . 51804 1 220 . 1 . 1 167 167 VAL N N 15 120.292 0.20 . 1 . . . . . 167 VAL N . 51804 1 221 . 1 . 1 168 168 ARG H H 1 8.505 0.02 . 1 . . . . . 168 ARG H . 51804 1 222 . 1 . 1 168 168 ARG N N 15 119.049 0.20 . 1 . . . . . 168 ARG N . 51804 1 223 . 1 . 1 169 169 GLU H H 1 9.405 0.02 . 1 . . . . . 169 GLU H . 51804 1 224 . 1 . 1 169 169 GLU N N 15 118.950 0.20 . 1 . . . . . 169 GLU N . 51804 1 225 . 1 . 1 171 171 PHE H H 1 7.091 0.02 . 1 . . . . . 171 PHE H . 51804 1 226 . 1 . 1 171 171 PHE N N 15 116.486 0.20 . 1 . . . . . 171 PHE N . 51804 1 227 . 1 . 1 174 174 ALA H H 1 8.302 0.02 . 1 . . . . . 174 ALA H . 51804 1 228 . 1 . 1 174 174 ALA N N 15 119.306 0.20 . 1 . . . . . 174 ALA N . 51804 1 229 . 1 . 1 175 175 THR H H 1 7.752 0.02 . 1 . . . . . 175 THR H . 51804 1 230 . 1 . 1 175 175 THR N N 15 114.653 0.20 . 1 . . . . . 175 THR N . 51804 1 231 . 1 . 1 177 177 ALA H H 1 8.037 0.02 . 1 . . . . . 177 ALA H . 51804 1 232 . 1 . 1 177 177 ALA N N 15 120.804 0.20 . 1 . . . . . 177 ALA N . 51804 1 233 . 1 . 1 178 178 ALA H H 1 7.831 0.02 . 1 . . . . . 178 ALA H . 51804 1 234 . 1 . 1 178 178 ALA N N 15 118.961 0.20 . 1 . . . . . 178 ALA N . 51804 1 235 . 1 . 1 180 180 GLN H H 1 7.465 0.02 . 1 . . . . . 180 GLN H . 51804 1 236 . 1 . 1 180 180 GLN N N 15 118.224 0.20 . 1 . . . . . 180 GLN N . 51804 1 237 . 1 . 1 181 181 ALA H H 1 7.720 0.02 . 1 . . . . . 181 ALA H . 51804 1 238 . 1 . 1 181 181 ALA N N 15 130.018 0.20 . 1 . . . . . 181 ALA N . 51804 1 stop_ save_