data_51805 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51805 _Entry.Title ; 1H and 15N chemical shifts of WT RhoA bound to GMPPNP ; _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 '1H and 15N chemical shifts of WT RhoA bound to GMPPNP' _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 51805 2 Theresa Ramelot . A. . 0000-0002-0335-1573 51805 3 Yi Zheng . . . 0000-0001-7089-6074 51805 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51805 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 107 51805 '1H chemical shifts' 107 51805 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' 51805 1 . . 2024-06-24 2023-01-25 original author 'original release' 51805 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51804 'WT RhoA bound to GDP' 51805 BMRB 51806 'RhoA mutant A161V bound to GDP' 51805 BMRB 51807 'RhoA mutant A161V bound to GMPPNP' 51805 PDB 6V6M 'X-ray crystal structure from the same protein as this NMR sample' 51805 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51805 _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. . . . 51805 1 2 Theresa Ramelot T. A. . . 51805 1 3 Simge Senyuz S. . . . 51805 1 4 Attila Gursoy A. . . . 51805 1 5 Hyunbum Jang H. . . . 51805 1 6 Ruth Nussinov R. . . . 51805 1 7 Ozlem Keskin O. . . . 51805 1 8 Yi Zheng Y. . . . 51805 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Ras, RhoA, hydrolase, Ras-like P-loop GTPases, GDP, GMPPNP, nucleoside triphosphate hydrolase' 51805 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51805 _Assembly.ID 1 _Assembly.Name RhoA-GMPPNP _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 . . . 51805 1 2 GMPPNP 2 $entity_GNP . . no native no no . . . 51805 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID GTPase 51805 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51805 _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 . . . . . . . . . . . . . . 51805 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Ras-like P-loop GTPases' 51805 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 . 51805 1 2 . ALA . 51805 1 3 . ALA . 51805 1 4 . ILE . 51805 1 5 . ARG . 51805 1 6 . LYS . 51805 1 7 . LYS . 51805 1 8 . LEU . 51805 1 9 . VAL . 51805 1 10 . ILE . 51805 1 11 . VAL . 51805 1 12 . GLY . 51805 1 13 . ASP . 51805 1 14 . GLY . 51805 1 15 . ALA . 51805 1 16 . CYS . 51805 1 17 . GLY . 51805 1 18 . LYS . 51805 1 19 . THR . 51805 1 20 . CYS . 51805 1 21 . LEU . 51805 1 22 . LEU . 51805 1 23 . ILE . 51805 1 24 . VAL . 51805 1 25 . ASN . 51805 1 26 . SER . 51805 1 27 . LYS . 51805 1 28 . ASP . 51805 1 29 . GLN . 51805 1 30 . PHE . 51805 1 31 . PRO . 51805 1 32 . GLU . 51805 1 33 . VAL . 51805 1 34 . TYR . 51805 1 35 . VAL . 51805 1 36 . PRO . 51805 1 37 . THR . 51805 1 38 . VAL . 51805 1 39 . PHE . 51805 1 40 . GLU . 51805 1 41 . ASN . 51805 1 42 . TYR . 51805 1 43 . VAL . 51805 1 44 . ALA . 51805 1 45 . ASP . 51805 1 46 . ILE . 51805 1 47 . GLU . 51805 1 48 . VAL . 51805 1 49 . ASP . 51805 1 50 . GLY . 51805 1 51 . LYS . 51805 1 52 . GLN . 51805 1 53 . VAL . 51805 1 54 . GLU . 51805 1 55 . LEU . 51805 1 56 . ALA . 51805 1 57 . LEU . 51805 1 58 . TRP . 51805 1 59 . ASP . 51805 1 60 . THR . 51805 1 61 . ALA . 51805 1 62 . GLY . 51805 1 63 . GLN . 51805 1 64 . GLU . 51805 1 65 . ASP . 51805 1 66 . TYR . 51805 1 67 . ASP . 51805 1 68 . ARG . 51805 1 69 . LEU . 51805 1 70 . ARG . 51805 1 71 . PRO . 51805 1 72 . LEU . 51805 1 73 . SER . 51805 1 74 . TYR . 51805 1 75 . PRO . 51805 1 76 . ASP . 51805 1 77 . THR . 51805 1 78 . ASP . 51805 1 79 . VAL . 51805 1 80 . ILE . 51805 1 81 . LEU . 51805 1 82 . MET . 51805 1 83 . CYS . 51805 1 84 . PHE . 51805 1 85 . SER . 51805 1 86 . ILE . 51805 1 87 . ASP . 51805 1 88 . SER . 51805 1 89 . PRO . 51805 1 90 . ASP . 51805 1 91 . SER . 51805 1 92 . LEU . 51805 1 93 . GLU . 51805 1 94 . ASN . 51805 1 95 . ILE . 51805 1 96 . PRO . 51805 1 97 . GLU . 51805 1 98 . LYS . 51805 1 99 . TRP . 51805 1 100 . THR . 51805 1 101 . PRO . 51805 1 102 . GLU . 51805 1 103 . VAL . 51805 1 104 . LYS . 51805 1 105 . HIS . 51805 1 106 . PHE . 51805 1 107 . CYS . 51805 1 108 . PRO . 51805 1 109 . ASN . 51805 1 110 . VAL . 51805 1 111 . PRO . 51805 1 112 . ILE . 51805 1 113 . ILE . 51805 1 114 . LEU . 51805 1 115 . VAL . 51805 1 116 . GLY . 51805 1 117 . ASN . 51805 1 118 . LYS . 51805 1 119 . LYS . 51805 1 120 . ASP . 51805 1 121 . LEU . 51805 1 122 . ARG . 51805 1 123 . ASN . 51805 1 124 . ASP . 51805 1 125 . GLU . 51805 1 126 . HIS . 51805 1 127 . THR . 51805 1 128 . ARG . 51805 1 129 . ARG . 51805 1 130 . GLU . 51805 1 131 . LEU . 51805 1 132 . ALA . 51805 1 133 . LYS . 51805 1 134 . MET . 51805 1 135 . LYS . 51805 1 136 . GLN . 51805 1 137 . GLU . 51805 1 138 . PRO . 51805 1 139 . VAL . 51805 1 140 . LYS . 51805 1 141 . PRO . 51805 1 142 . GLU . 51805 1 143 . GLU . 51805 1 144 . GLY . 51805 1 145 . ARG . 51805 1 146 . ASP . 51805 1 147 . MET . 51805 1 148 . ALA . 51805 1 149 . ASN . 51805 1 150 . ARG . 51805 1 151 . ILE . 51805 1 152 . GLY . 51805 1 153 . ALA . 51805 1 154 . PHE . 51805 1 155 . GLY . 51805 1 156 . TYR . 51805 1 157 . MET . 51805 1 158 . GLU . 51805 1 159 . CYS . 51805 1 160 . SER . 51805 1 161 . ALA . 51805 1 162 . LYS . 51805 1 163 . THR . 51805 1 164 . LYS . 51805 1 165 . ASP . 51805 1 166 . GLY . 51805 1 167 . VAL . 51805 1 168 . ARG . 51805 1 169 . GLU . 51805 1 170 . VAL . 51805 1 171 . PHE . 51805 1 172 . GLU . 51805 1 173 . MET . 51805 1 174 . ALA . 51805 1 175 . THR . 51805 1 176 . ARG . 51805 1 177 . ALA . 51805 1 178 . ALA . 51805 1 179 . LEU . 51805 1 180 . GLN . 51805 1 181 . ALA . 51805 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 51805 1 . ALA 2 2 51805 1 . ALA 3 3 51805 1 . ILE 4 4 51805 1 . ARG 5 5 51805 1 . LYS 6 6 51805 1 . LYS 7 7 51805 1 . LEU 8 8 51805 1 . VAL 9 9 51805 1 . ILE 10 10 51805 1 . VAL 11 11 51805 1 . GLY 12 12 51805 1 . ASP 13 13 51805 1 . GLY 14 14 51805 1 . ALA 15 15 51805 1 . CYS 16 16 51805 1 . GLY 17 17 51805 1 . LYS 18 18 51805 1 . THR 19 19 51805 1 . CYS 20 20 51805 1 . LEU 21 21 51805 1 . LEU 22 22 51805 1 . ILE 23 23 51805 1 . VAL 24 24 51805 1 . ASN 25 25 51805 1 . SER 26 26 51805 1 . LYS 27 27 51805 1 . ASP 28 28 51805 1 . GLN 29 29 51805 1 . PHE 30 30 51805 1 . PRO 31 31 51805 1 . GLU 32 32 51805 1 . VAL 33 33 51805 1 . TYR 34 34 51805 1 . VAL 35 35 51805 1 . PRO 36 36 51805 1 . THR 37 37 51805 1 . VAL 38 38 51805 1 . PHE 39 39 51805 1 . GLU 40 40 51805 1 . ASN 41 41 51805 1 . TYR 42 42 51805 1 . VAL 43 43 51805 1 . ALA 44 44 51805 1 . ASP 45 45 51805 1 . ILE 46 46 51805 1 . GLU 47 47 51805 1 . VAL 48 48 51805 1 . ASP 49 49 51805 1 . GLY 50 50 51805 1 . LYS 51 51 51805 1 . GLN 52 52 51805 1 . VAL 53 53 51805 1 . GLU 54 54 51805 1 . LEU 55 55 51805 1 . ALA 56 56 51805 1 . LEU 57 57 51805 1 . TRP 58 58 51805 1 . ASP 59 59 51805 1 . THR 60 60 51805 1 . ALA 61 61 51805 1 . GLY 62 62 51805 1 . GLN 63 63 51805 1 . GLU 64 64 51805 1 . ASP 65 65 51805 1 . TYR 66 66 51805 1 . ASP 67 67 51805 1 . ARG 68 68 51805 1 . LEU 69 69 51805 1 . ARG 70 70 51805 1 . PRO 71 71 51805 1 . LEU 72 72 51805 1 . SER 73 73 51805 1 . TYR 74 74 51805 1 . PRO 75 75 51805 1 . ASP 76 76 51805 1 . THR 77 77 51805 1 . ASP 78 78 51805 1 . VAL 79 79 51805 1 . ILE 80 80 51805 1 . LEU 81 81 51805 1 . MET 82 82 51805 1 . CYS 83 83 51805 1 . PHE 84 84 51805 1 . SER 85 85 51805 1 . ILE 86 86 51805 1 . ASP 87 87 51805 1 . SER 88 88 51805 1 . PRO 89 89 51805 1 . ASP 90 90 51805 1 . SER 91 91 51805 1 . LEU 92 92 51805 1 . GLU 93 93 51805 1 . ASN 94 94 51805 1 . ILE 95 95 51805 1 . PRO 96 96 51805 1 . GLU 97 97 51805 1 . LYS 98 98 51805 1 . TRP 99 99 51805 1 . THR 100 100 51805 1 . PRO 101 101 51805 1 . GLU 102 102 51805 1 . VAL 103 103 51805 1 . LYS 104 104 51805 1 . HIS 105 105 51805 1 . PHE 106 106 51805 1 . CYS 107 107 51805 1 . PRO 108 108 51805 1 . ASN 109 109 51805 1 . VAL 110 110 51805 1 . PRO 111 111 51805 1 . ILE 112 112 51805 1 . ILE 113 113 51805 1 . LEU 114 114 51805 1 . VAL 115 115 51805 1 . GLY 116 116 51805 1 . ASN 117 117 51805 1 . LYS 118 118 51805 1 . LYS 119 119 51805 1 . ASP 120 120 51805 1 . LEU 121 121 51805 1 . ARG 122 122 51805 1 . ASN 123 123 51805 1 . ASP 124 124 51805 1 . GLU 125 125 51805 1 . HIS 126 126 51805 1 . THR 127 127 51805 1 . ARG 128 128 51805 1 . ARG 129 129 51805 1 . GLU 130 130 51805 1 . LEU 131 131 51805 1 . ALA 132 132 51805 1 . LYS 133 133 51805 1 . MET 134 134 51805 1 . LYS 135 135 51805 1 . GLN 136 136 51805 1 . GLU 137 137 51805 1 . PRO 138 138 51805 1 . VAL 139 139 51805 1 . LYS 140 140 51805 1 . PRO 141 141 51805 1 . GLU 142 142 51805 1 . GLU 143 143 51805 1 . GLY 144 144 51805 1 . ARG 145 145 51805 1 . ASP 146 146 51805 1 . MET 147 147 51805 1 . ALA 148 148 51805 1 . ASN 149 149 51805 1 . ARG 150 150 51805 1 . ILE 151 151 51805 1 . GLY 152 152 51805 1 . ALA 153 153 51805 1 . PHE 154 154 51805 1 . GLY 155 155 51805 1 . TYR 156 156 51805 1 . MET 157 157 51805 1 . GLU 158 158 51805 1 . CYS 159 159 51805 1 . SER 160 160 51805 1 . ALA 161 161 51805 1 . LYS 162 162 51805 1 . THR 163 163 51805 1 . LYS 164 164 51805 1 . ASP 165 165 51805 1 . GLY 166 166 51805 1 . VAL 167 167 51805 1 . ARG 168 168 51805 1 . GLU 169 169 51805 1 . VAL 170 170 51805 1 . PHE 171 171 51805 1 . GLU 172 172 51805 1 . MET 173 173 51805 1 . ALA 174 174 51805 1 . THR 175 175 51805 1 . ARG 176 176 51805 1 . ALA 177 177 51805 1 . ALA 178 178 51805 1 . LEU 179 179 51805 1 . GLN 180 180 51805 1 . ALA 181 181 51805 1 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 51805 _Entity.ID 2 _Entity.BMRB_code GNP _Entity.Name entity_GNP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 522.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 51805 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 51805 2 GNP 'Three letter code' 51805 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GNP $chem_comp_GNP 51805 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 51805 _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 . . . . . . . . . . . . . 51805 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 51805 _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 . . . 51805 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 51805 _Chem_comp.ID GNP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNP _Chem_comp.PDB_code GNP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CTQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 51805 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 51805 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 51805 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 51805 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 51805 GNP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 51805 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51805 GNP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 51805 GNP ; [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51805 GNP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 N N . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 51805 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 51805 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 51805 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 51805 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 N N . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 51805 GNP PB PB PB PB . P . . R 0 . . . 1 N N . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 51805 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 51805 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 51805 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 51805 GNP PA PA PA PA . P . . S 0 . . . 1 N N . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 51805 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 51805 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 51805 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 51805 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 51805 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 51805 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 51805 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 51805 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 51805 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 51805 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 51805 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 51805 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 51805 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 51805 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 51805 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 51805 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 51805 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 51805 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 51805 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 51805 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 51805 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 51805 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 51805 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 N N . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 51805 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 N N . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 51805 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 N N . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 51805 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 51805 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 51805 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 51805 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 51805 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 51805 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 51805 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 51805 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 51805 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 51805 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 51805 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 51805 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 51805 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 51805 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 51805 GNP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G N N 1 . 51805 GNP 2 . SING PG O2G N N 2 . 51805 GNP 3 . SING PG O3G N N 3 . 51805 GNP 4 . SING PG N3B N N 4 . 51805 GNP 5 . SING O2G HOG2 N N 5 . 51805 GNP 6 . SING O3G HOG3 N N 6 . 51805 GNP 7 . SING N3B PB N N 7 . 51805 GNP 8 . SING N3B HNB3 N N 8 . 51805 GNP 9 . DOUB PB O1B N N 9 . 51805 GNP 10 . SING PB O2B N N 10 . 51805 GNP 11 . SING PB O3A N N 11 . 51805 GNP 12 . SING O2B HOB2 N N 12 . 51805 GNP 13 . SING O3A PA N N 13 . 51805 GNP 14 . DOUB PA O1A N N 14 . 51805 GNP 15 . SING PA O2A N N 15 . 51805 GNP 16 . SING PA O5' N N 16 . 51805 GNP 17 . SING O2A HOA2 N N 17 . 51805 GNP 18 . SING O5' C5' N N 18 . 51805 GNP 19 . SING C5' C4' N N 19 . 51805 GNP 20 . SING C5' H5'2 N N 20 . 51805 GNP 21 . SING C5' H5'1 N N 21 . 51805 GNP 22 . SING C4' O4' N N 22 . 51805 GNP 23 . SING C4' C3' N N 23 . 51805 GNP 24 . SING C4' H4' N N 24 . 51805 GNP 25 . SING O4' C1' N N 25 . 51805 GNP 26 . SING C3' O3' N N 26 . 51805 GNP 27 . SING C3' C2' N N 27 . 51805 GNP 28 . SING C3' H3' N N 28 . 51805 GNP 29 . SING O3' HO3' N N 29 . 51805 GNP 30 . SING C2' O2' N N 30 . 51805 GNP 31 . SING C2' C1' N N 31 . 51805 GNP 32 . SING C2' H2' N N 32 . 51805 GNP 33 . SING O2' HO2' N N 33 . 51805 GNP 34 . SING C1' N9 N N 34 . 51805 GNP 35 . SING C1' H1' N N 35 . 51805 GNP 36 . SING N9 C8 Y N 36 . 51805 GNP 37 . SING N9 C4 Y N 37 . 51805 GNP 38 . DOUB C8 N7 Y N 38 . 51805 GNP 39 . SING C8 H8 N N 39 . 51805 GNP 40 . SING N7 C5 Y N 40 . 51805 GNP 41 . SING C5 C6 Y N 41 . 51805 GNP 42 . DOUB C5 C4 Y N 42 . 51805 GNP 43 . DOUB C6 O6 N N 43 . 51805 GNP 44 . SING C6 N1 Y N 44 . 51805 GNP 45 . SING N1 C2 Y N 45 . 51805 GNP 46 . SING N1 HN1 N N 46 . 51805 GNP 47 . SING C2 N2 N N 47 . 51805 GNP 48 . DOUB C2 N3 Y N 48 . 51805 GNP 49 . SING N2 HN21 N N 49 . 51805 GNP 50 . SING N2 HN22 N N 50 . 51805 GNP 51 . SING N3 C4 Y N 51 . 51805 GNP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51805 _Sample.ID 1 _Sample.Name 15N-RhoA-WT-GMPPNP _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 . . . 51805 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 51805 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51805 1 4 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51805 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51805 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 51805 _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 51805 1 pH 7.5 . pH 51805 1 pressure 1 . atm 51805 1 temperature 298 . K 51805 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51805 _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' . 51805 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51805 _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 . 51805 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51805 _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 . 51805 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 51805 _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 51805 _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 . . . . . . . . . . . . . . . . . 51805 1 2 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51805 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' 51805 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)' . . 51805 1 2 '2D 1H-15N HSQC' 101-Nhsqc.tar.gz . 'Time-domain (raw spectral data)' . . 51805 1 3 '2D 1H-15N HSQC' 19-Nhsqc-swN150p.tar.gz . 'Time-domain (raw spectral data)' . 'large swN = 150 ppm' 51805 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 51805 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 2.BMRB-RhoA-F25N-GMPPNP.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 . . . . . 51805 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51805 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 51805 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 2.BMRB-RhoA-F25N-GMPPNP.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' . . . 51805 1 2 '2D 1H-15N HSQC' . . . 51805 1 3 '2D 1H-15N HSQC' . . . 51805 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 . . 51805 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 8.286 0.02 . 1 . . . . . 2 ALA H . 51805 1 2 . 1 . 1 2 2 ALA N N 15 125.099 0.20 . 1 . . . . . 2 ALA N . 51805 1 3 . 1 . 1 3 3 ALA H H 1 8.172 0.02 . 1 . . . . . 3 ALA H . 51805 1 4 . 1 . 1 3 3 ALA N N 15 123.592 0.20 . 1 . . . . . 3 ALA N . 51805 1 5 . 1 . 1 5 5 ARG H H 1 8.525 0.02 . 1 . . . . . 5 ARG H . 51805 1 6 . 1 . 1 5 5 ARG N N 15 128.004 0.20 . 1 . . . . . 5 ARG N . 51805 1 7 . 1 . 1 6 6 LYS H H 1 8.665 0.02 . 1 . . . . . 6 LYS H . 51805 1 8 . 1 . 1 6 6 LYS N N 15 123.896 0.20 . 1 . . . . . 6 LYS N . 51805 1 9 . 1 . 1 7 7 LYS H H 1 10.546 0.02 . 1 . . . . . 7 LYS H . 51805 1 10 . 1 . 1 7 7 LYS N N 15 125.205 0.20 . 1 . . . . . 7 LYS N . 51805 1 11 . 1 . 1 8 8 LEU H H 1 9.604 0.02 . 1 . . . . . 8 LEU H . 51805 1 12 . 1 . 1 8 8 LEU N N 15 133.430 0.20 . 1 . . . . . 8 LEU N . 51805 1 13 . 1 . 1 9 9 VAL H H 1 7.949 0.02 . 1 . . . . . 9 VAL H . 51805 1 14 . 1 . 1 9 9 VAL N N 15 125.021 0.20 . 1 . . . . . 9 VAL N . 51805 1 15 . 1 . 1 10 10 ILE H H 1 8.022 0.02 . 1 . . . . . 10 ILE H . 51805 1 16 . 1 . 1 10 10 ILE N N 15 127.391 0.20 . 1 . . . . . 10 ILE N . 51805 1 17 . 1 . 1 11 11 VAL H H 1 8.658 0.02 . 1 . . . . . 11 VAL H . 51805 1 18 . 1 . 1 11 11 VAL N N 15 116.708 0.20 . 1 . . . . . 11 VAL N . 51805 1 19 . 1 . 1 12 12 GLY H H 1 6.343 0.02 . 1 . . . . . 12 GLY H . 51805 1 20 . 1 . 1 12 12 GLY N N 15 106.772 0.20 . 1 . . . . . 12 GLY N . 51805 1 21 . 1 . 1 13 13 ASP H H 1 8.585 0.02 . 1 . . . . . 13 ASP H . 51805 1 22 . 1 . 1 13 13 ASP N N 15 120.086 0.20 . 1 . . . . . 13 ASP N . 51805 1 23 . 1 . 1 14 14 GLY H H 1 8.812 0.02 . 1 . . . . . 14 GLY H . 51805 1 24 . 1 . 1 14 14 GLY N N 15 106.880 0.20 . 1 . . . . . 14 GLY N . 51805 1 25 . 1 . 1 16 16 CYS H H 1 8.004 0.02 . 1 . . . . . 16 CYS H . 51805 1 26 . 1 . 1 16 16 CYS N N 15 115.501 0.20 . 1 . . . . . 16 CYS N . 51805 1 27 . 1 . 1 17 17 GLY H H 1 8.200 0.02 . 1 . . . . . 17 GLY H . 51805 1 28 . 1 . 1 17 17 GLY N N 15 110.101 0.20 . 1 . . . . . 17 GLY N . 51805 1 29 . 1 . 1 20 20 CYS H H 1 8.804 0.02 . 1 . . . . . 20 CYS H . 51805 1 30 . 1 . 1 20 20 CYS N N 15 121.715 0.20 . 1 . . . . . 20 CYS N . 51805 1 31 . 1 . 1 30 30 PHE H H 1 9.023 0.02 . 1 . . . . . 30 PHE H . 51805 1 32 . 1 . 1 30 30 PHE N N 15 128.345 0.20 . 1 . . . . . 30 PHE N . 51805 1 33 . 1 . 1 34 34 TYR H H 1 8.013 0.02 . 1 . . . . . 34 TYR H . 51805 1 34 . 1 . 1 34 34 TYR N N 15 120.759 0.20 . 1 . . . . . 34 TYR N . 51805 1 35 . 1 . 1 35 35 VAL H H 1 7.848 0.02 . 1 . . . . . 35 VAL H . 51805 1 36 . 1 . 1 35 35 VAL N N 15 126.854 0.20 . 1 . . . . . 35 VAL N . 51805 1 37 . 1 . 1 38 38 VAL H H 1 9.431 0.02 . 1 . . . . . 38 VAL H . 51805 1 38 . 1 . 1 38 38 VAL N N 15 119.293 0.20 . 1 . . . . . 38 VAL N . 51805 1 39 . 1 . 1 43 43 VAL H H 1 7.392 0.02 . 1 . . . . . 43 VAL H . 51805 1 40 . 1 . 1 43 43 VAL N N 15 124.932 0.20 . 1 . . . . . 43 VAL N . 51805 1 41 . 1 . 1 45 45 ASP H H 1 7.932 0.02 . 1 . . . . . 45 ASP H . 51805 1 42 . 1 . 1 45 45 ASP N N 15 121.955 0.20 . 1 . . . . . 45 ASP N . 51805 1 43 . 1 . 1 46 46 ILE H H 1 9.128 0.02 . 1 . . . . . 46 ILE H . 51805 1 44 . 1 . 1 46 46 ILE N N 15 122.837 0.20 . 1 . . . . . 46 ILE N . 51805 1 45 . 1 . 1 47 47 GLU H H 1 8.305 0.02 . 1 . . . . . 47 GLU H . 51805 1 46 . 1 . 1 47 47 GLU N N 15 127.421 0.20 . 1 . . . . . 47 GLU N . 51805 1 47 . 1 . 1 49 49 ASP H H 1 9.214 0.02 . 1 . . . . . 49 ASP H . 51805 1 48 . 1 . 1 49 49 ASP N N 15 124.876 0.20 . 1 . . . . . 49 ASP N . 51805 1 49 . 1 . 1 50 50 GLY H H 1 8.754 0.02 . 1 . . . . . 50 GLY H . 51805 1 50 . 1 . 1 50 50 GLY N N 15 103.917 0.20 . 1 . . . . . 50 GLY N . 51805 1 51 . 1 . 1 54 54 GLU H H 1 8.899 0.02 . 1 . . . . . 54 GLU H . 51805 1 52 . 1 . 1 54 54 GLU N N 15 127.824 0.20 . 1 . . . . . 54 GLU N . 51805 1 53 . 1 . 1 55 55 LEU H H 1 9.144 0.02 . 1 . . . . . 55 LEU H . 51805 1 54 . 1 . 1 55 55 LEU N N 15 128.160 0.20 . 1 . . . . . 55 LEU N . 51805 1 55 . 1 . 1 56 56 ALA H H 1 9.368 0.02 . 1 . . . . . 56 ALA H . 51805 1 56 . 1 . 1 56 56 ALA N N 15 130.273 0.20 . 1 . . . . . 56 ALA N . 51805 1 57 . 1 . 1 57 57 LEU H H 1 8.935 0.02 . 1 . . . . . 57 LEU H . 51805 1 58 . 1 . 1 57 57 LEU N N 15 123.610 0.20 . 1 . . . . . 57 LEU N . 51805 1 59 . 1 . 1 58 58 TRP HE1 H 1 9.976 0.02 . 1 . . . . . 58 TRP HE1 . 51805 1 60 . 1 . 1 58 58 TRP NE1 N 15 128.349 0.20 . 1 . . . . . 58 TRP NE1 . 51805 1 61 . 1 . 1 59 59 ASP H H 1 8.791 0.02 . 1 . . . . . 59 ASP H . 51805 1 62 . 1 . 1 59 59 ASP N N 15 124.106 0.20 . 1 . . . . . 59 ASP N . 51805 1 63 . 1 . 1 60 60 THR H H 1 8.231 0.02 . 1 . . . . . 60 THR H . 51805 1 64 . 1 . 1 60 60 THR N N 15 112.034 0.20 . 1 . . . . . 60 THR N . 51805 1 65 . 1 . 1 64 64 GLU H H 1 9.031 0.02 . 1 . . . . . 64 GLU H . 51805 1 66 . 1 . 1 64 64 GLU N N 15 121.810 0.20 . 1 . . . . . 64 GLU N . 51805 1 67 . 1 . 1 65 65 ASP H H 1 8.633 0.02 . 1 . . . . . 65 ASP H . 51805 1 68 . 1 . 1 65 65 ASP N N 15 118.733 0.20 . 1 . . . . . 65 ASP N . 51805 1 69 . 1 . 1 66 66 TYR H H 1 8.040 0.02 . 1 . . . . . 66 TYR H . 51805 1 70 . 1 . 1 66 66 TYR N N 15 117.359 0.20 . 1 . . . . . 66 TYR N . 51805 1 71 . 1 . 1 68 68 ARG H H 1 8.675 0.02 . 1 . . . . . 68 ARG H . 51805 1 72 . 1 . 1 68 68 ARG N N 15 115.303 0.20 . 1 . . . . . 68 ARG N . 51805 1 73 . 1 . 1 69 69 LEU H H 1 7.339 0.02 . 1 . . . . . 69 LEU H . 51805 1 74 . 1 . 1 69 69 LEU N N 15 111.280 0.20 . 1 . . . . . 69 LEU N . 51805 1 75 . 1 . 1 70 70 ARG H H 1 8.284 0.02 . 1 . . . . . 70 ARG H . 51805 1 76 . 1 . 1 70 70 ARG N N 15 118.956 0.20 . 1 . . . . . 70 ARG N . 51805 1 77 . 1 . 1 72 72 LEU H H 1 7.302 0.02 . 1 . . . . . 72 LEU H . 51805 1 78 . 1 . 1 72 72 LEU N N 15 116.319 0.20 . 1 . . . . . 72 LEU N . 51805 1 79 . 1 . 1 73 73 SER H H 1 8.077 0.02 . 1 . . . . . 73 SER H . 51805 1 80 . 1 . 1 73 73 SER N N 15 112.965 0.20 . 1 . . . . . 73 SER N . 51805 1 81 . 1 . 1 74 74 TYR H H 1 6.704 0.02 . 1 . . . . . 74 TYR H . 51805 1 82 . 1 . 1 74 74 TYR N N 15 119.175 0.20 . 1 . . . . . 74 TYR N . 51805 1 83 . 1 . 1 76 76 ASP H H 1 8.885 0.02 . 1 . . . . . 76 ASP H . 51805 1 84 . 1 . 1 76 76 ASP N N 15 117.165 0.20 . 1 . . . . . 76 ASP N . 51805 1 85 . 1 . 1 80 80 ILE H H 1 8.281 0.02 . 1 . . . . . 80 ILE H . 51805 1 86 . 1 . 1 80 80 ILE N N 15 127.186 0.20 . 1 . . . . . 80 ILE N . 51805 1 87 . 1 . 1 81 81 LEU H H 1 8.803 0.02 . 1 . . . . . 81 LEU H . 51805 1 88 . 1 . 1 81 81 LEU N N 15 126.946 0.20 . 1 . . . . . 81 LEU N . 51805 1 89 . 1 . 1 85 85 SER H H 1 9.363 0.02 . 1 . . . . . 85 SER H . 51805 1 90 . 1 . 1 85 85 SER N N 15 113.906 0.20 . 1 . . . . . 85 SER N . 51805 1 91 . 1 . 1 87 87 ASP H H 1 8.261 0.02 . 1 . . . . . 87 ASP H . 51805 1 92 . 1 . 1 87 87 ASP N N 15 115.214 0.20 . 1 . . . . . 87 ASP N . 51805 1 93 . 1 . 1 88 88 SER H H 1 7.916 0.02 . 1 . . . . . 88 SER H . 51805 1 94 . 1 . 1 88 88 SER N N 15 110.209 0.20 . 1 . . . . . 88 SER N . 51805 1 95 . 1 . 1 90 90 ASP H H 1 9.026 0.02 . 1 . . . . . 90 ASP H . 51805 1 96 . 1 . 1 90 90 ASP N N 15 118.573 0.20 . 1 . . . . . 90 ASP N . 51805 1 97 . 1 . 1 91 91 SER H H 1 8.361 0.02 . 1 . . . . . 91 SER H . 51805 1 98 . 1 . 1 91 91 SER N N 15 117.493 0.20 . 1 . . . . . 91 SER N . 51805 1 99 . 1 . 1 92 92 LEU H H 1 7.159 0.02 . 1 . . . . . 92 LEU H . 51805 1 100 . 1 . 1 92 92 LEU N N 15 124.597 0.20 . 1 . . . . . 92 LEU N . 51805 1 101 . 1 . 1 93 93 GLU H H 1 7.842 0.02 . 1 . . . . . 93 GLU H . 51805 1 102 . 1 . 1 93 93 GLU N N 15 119.731 0.20 . 1 . . . . . 93 GLU N . 51805 1 103 . 1 . 1 94 94 ASN H H 1 7.603 0.02 . 1 . . . . . 94 ASN H . 51805 1 104 . 1 . 1 94 94 ASN N N 15 113.290 0.20 . 1 . . . . . 94 ASN N . 51805 1 105 . 1 . 1 95 95 ILE H H 1 8.400 0.02 . 1 . . . . . 95 ILE H . 51805 1 106 . 1 . 1 95 95 ILE N N 15 123.814 0.20 . 1 . . . . . 95 ILE N . 51805 1 107 . 1 . 1 97 97 GLU H H 1 6.540 0.02 . 1 . . . . . 97 GLU H . 51805 1 108 . 1 . 1 97 97 GLU N N 15 115.623 0.20 . 1 . . . . . 97 GLU N . 51805 1 109 . 1 . 1 99 99 TRP H H 1 7.541 0.02 . 1 . . . . . 99 TRP H . 51805 1 110 . 1 . 1 99 99 TRP HE1 H 1 11.680 0.02 . 1 . . . . . 99 TRP HE1 . 51805 1 111 . 1 . 1 99 99 TRP N N 15 120.831 0.20 . 1 . . . . . 99 TRP N . 51805 1 112 . 1 . 1 99 99 TRP NE1 N 15 133.022 0.20 . 1 . . . . . 99 TRP NE1 . 51805 1 113 . 1 . 1 100 100 THR H H 1 8.975 0.02 . 1 . . . . . 100 THR H . 51805 1 114 . 1 . 1 100 100 THR N N 15 114.962 0.20 . 1 . . . . . 100 THR N . 51805 1 115 . 1 . 1 102 102 GLU H H 1 7.005 0.02 . 1 . . . . . 102 GLU H . 51805 1 116 . 1 . 1 102 102 GLU N N 15 116.924 0.20 . 1 . . . . . 102 GLU N . 51805 1 117 . 1 . 1 103 103 VAL H H 1 8.586 0.02 . 1 . . . . . 103 VAL H . 51805 1 118 . 1 . 1 103 103 VAL N N 15 116.401 0.20 . 1 . . . . . 103 VAL N . 51805 1 119 . 1 . 1 106 106 PHE H H 1 7.403 0.02 . 1 . . . . . 106 PHE H . 51805 1 120 . 1 . 1 106 106 PHE N N 15 113.370 0.20 . 1 . . . . . 106 PHE N . 51805 1 121 . 1 . 1 107 107 CYS H H 1 8.764 0.02 . 1 . . . . . 107 CYS H . 51805 1 122 . 1 . 1 107 107 CYS N N 15 117.822 0.20 . 1 . . . . . 107 CYS N . 51805 1 123 . 1 . 1 109 109 ASN H H 1 8.800 0.02 . 1 . . . . . 109 ASN H . 51805 1 124 . 1 . 1 109 109 ASN N N 15 113.879 0.20 . 1 . . . . . 109 ASN N . 51805 1 125 . 1 . 1 110 110 VAL H H 1 7.085 0.02 . 1 . . . . . 110 VAL H . 51805 1 126 . 1 . 1 110 110 VAL N N 15 121.605 0.20 . 1 . . . . . 110 VAL N . 51805 1 127 . 1 . 1 114 114 LEU H H 1 8.396 0.02 . 1 . . . . . 114 LEU H . 51805 1 128 . 1 . 1 114 114 LEU N N 15 130.301 0.20 . 1 . . . . . 114 LEU N . 51805 1 129 . 1 . 1 116 116 GLY H H 1 8.474 0.02 . 1 . . . . . 116 GLY H . 51805 1 130 . 1 . 1 116 116 GLY N N 15 112.165 0.20 . 1 . . . . . 116 GLY N . 51805 1 131 . 1 . 1 119 119 LYS H H 1 8.732 0.02 . 1 . . . . . 119 LYS H . 51805 1 132 . 1 . 1 119 119 LYS N N 15 116.297 0.20 . 1 . . . . . 119 LYS N . 51805 1 133 . 1 . 1 120 120 ASP H H 1 8.773 0.02 . 1 . . . . . 120 ASP H . 51805 1 134 . 1 . 1 120 120 ASP N N 15 115.617 0.20 . 1 . . . . . 120 ASP N . 51805 1 135 . 1 . 1 121 121 LEU H H 1 8.132 0.02 . 1 . . . . . 121 LEU H . 51805 1 136 . 1 . 1 121 121 LEU N N 15 118.363 0.20 . 1 . . . . . 121 LEU N . 51805 1 137 . 1 . 1 122 122 ARG H H 1 7.385 0.02 . 1 . . . . . 122 ARG H . 51805 1 138 . 1 . 1 122 122 ARG N N 15 118.022 0.20 . 1 . . . . . 122 ARG N . 51805 1 139 . 1 . 1 124 124 ASP H H 1 7.113 0.02 . 1 . . . . . 124 ASP H . 51805 1 140 . 1 . 1 124 124 ASP N N 15 121.302 0.20 . 1 . . . . . 124 ASP N . 51805 1 141 . 1 . 1 125 125 GLU H H 1 9.199 0.02 . 1 . . . . . 125 GLU H . 51805 1 142 . 1 . 1 125 125 GLU N N 15 130.064 0.20 . 1 . . . . . 125 GLU N . 51805 1 143 . 1 . 1 127 127 THR H H 1 8.365 0.02 . 1 . . . . . 127 THR H . 51805 1 144 . 1 . 1 127 127 THR N N 15 118.049 0.20 . 1 . . . . . 127 THR N . 51805 1 145 . 1 . 1 129 129 ARG H H 1 8.400 0.02 . 1 . . . . . 129 ARG H . 51805 1 146 . 1 . 1 129 129 ARG N N 15 120.858 0.20 . 1 . . . . . 129 ARG N . 51805 1 147 . 1 . 1 132 132 ALA H H 1 8.130 0.02 . 1 . . . . . 132 ALA H . 51805 1 148 . 1 . 1 132 132 ALA N N 15 122.357 0.20 . 1 . . . . . 132 ALA N . 51805 1 149 . 1 . 1 133 133 LYS H H 1 7.491 0.02 . 1 . . . . . 133 LYS H . 51805 1 150 . 1 . 1 133 133 LYS N N 15 119.627 0.20 . 1 . . . . . 133 LYS N . 51805 1 151 . 1 . 1 135 135 LYS H H 1 8.021 0.02 . 1 . . . . . 135 LYS H . 51805 1 152 . 1 . 1 135 135 LYS N N 15 114.800 0.20 . 1 . . . . . 135 LYS N . 51805 1 153 . 1 . 1 139 139 VAL H H 1 8.851 0.02 . 1 . . . . . 139 VAL H . 51805 1 154 . 1 . 1 139 139 VAL N N 15 123.582 0.20 . 1 . . . . . 139 VAL N . 51805 1 155 . 1 . 1 142 142 GLU H H 1 9.567 0.02 . 1 . . . . . 142 GLU H . 51805 1 156 . 1 . 1 142 142 GLU N N 15 115.119 0.20 . 1 . . . . . 142 GLU N . 51805 1 157 . 1 . 1 143 143 GLU H H 1 7.264 0.02 . 1 . . . . . 143 GLU H . 51805 1 158 . 1 . 1 143 143 GLU N N 15 119.042 0.20 . 1 . . . . . 143 GLU N . 51805 1 159 . 1 . 1 144 144 GLY H H 1 7.446 0.02 . 1 . . . . . 144 GLY H . 51805 1 160 . 1 . 1 144 144 GLY N N 15 108.489 0.20 . 1 . . . . . 144 GLY N . 51805 1 161 . 1 . 1 145 145 ARG H H 1 7.681 0.02 . 1 . . . . . 145 ARG H . 51805 1 162 . 1 . 1 145 145 ARG N N 15 121.224 0.20 . 1 . . . . . 145 ARG N . 51805 1 163 . 1 . 1 146 146 ASP H H 1 7.934 0.02 . 1 . . . . . 146 ASP H . 51805 1 164 . 1 . 1 146 146 ASP N N 15 118.905 0.20 . 1 . . . . . 146 ASP N . 51805 1 165 . 1 . 1 150 150 ARG H H 1 8.246 0.02 . 1 . . . . . 150 ARG H . 51805 1 166 . 1 . 1 150 150 ARG N N 15 122.567 0.20 . 1 . . . . . 150 ARG N . 51805 1 167 . 1 . 1 151 151 ILE H H 1 7.893 0.02 . 1 . . . . . 151 ILE H . 51805 1 168 . 1 . 1 151 151 ILE N N 15 108.965 0.20 . 1 . . . . . 151 ILE N . 51805 1 169 . 1 . 1 152 152 GLY H H 1 7.663 0.02 . 1 . . . . . 152 GLY H . 51805 1 170 . 1 . 1 152 152 GLY N N 15 110.657 0.20 . 1 . . . . . 152 GLY N . 51805 1 171 . 1 . 1 153 153 ALA H H 1 8.612 0.02 . 1 . . . . . 153 ALA H . 51805 1 172 . 1 . 1 153 153 ALA N N 15 122.145 0.20 . 1 . . . . . 153 ALA N . 51805 1 173 . 1 . 1 154 154 PHE H H 1 9.749 0.02 . 1 . . . . . 154 PHE H . 51805 1 174 . 1 . 1 154 154 PHE N N 15 124.786 0.20 . 1 . . . . . 154 PHE N . 51805 1 175 . 1 . 1 155 155 GLY H H 1 7.294 0.02 . 1 . . . . . 155 GLY H . 51805 1 176 . 1 . 1 155 155 GLY N N 15 99.890 0.20 . 1 . . . . . 155 GLY N . 51805 1 177 . 1 . 1 157 157 MET H H 1 8.240 0.02 . 1 . . . . . 157 MET H . 51805 1 178 . 1 . 1 157 157 MET N N 15 125.710 0.20 . 1 . . . . . 157 MET N . 51805 1 179 . 1 . 1 159 159 CYS H H 1 9.175 0.02 . 1 . . . . . 159 CYS H . 51805 1 180 . 1 . 1 159 159 CYS N N 15 115.093 0.20 . 1 . . . . . 159 CYS N . 51805 1 181 . 1 . 1 160 160 SER H H 1 8.750 0.02 . 1 . . . . . 160 SER H . 51805 1 182 . 1 . 1 160 160 SER N N 15 111.888 0.20 . 1 . . . . . 160 SER N . 51805 1 183 . 1 . 1 161 161 ALA H H 1 9.385 0.02 . 1 . . . . . 161 ALA H . 51805 1 184 . 1 . 1 161 161 ALA N N 15 134.088 0.20 . 1 . . . . . 161 ALA N . 51805 1 185 . 1 . 1 162 162 LYS H H 1 7.176 0.02 . 1 . . . . . 162 LYS H . 51805 1 186 . 1 . 1 162 162 LYS N N 15 115.286 0.20 . 1 . . . . . 162 LYS N . 51805 1 187 . 1 . 1 163 163 THR H H 1 7.886 0.02 . 1 . . . . . 163 THR H . 51805 1 188 . 1 . 1 163 163 THR N N 15 106.201 0.20 . 1 . . . . . 163 THR N . 51805 1 189 . 1 . 1 164 164 LYS H H 1 7.787 0.02 . 1 . . . . . 164 LYS H . 51805 1 190 . 1 . 1 164 164 LYS N N 15 118.371 0.20 . 1 . . . . . 164 LYS N . 51805 1 191 . 1 . 1 165 165 ASP H H 1 7.932 0.02 . 1 . . . . . 165 ASP H . 51805 1 192 . 1 . 1 165 165 ASP N N 15 121.955 0.20 . 1 . . . . . 165 ASP N . 51805 1 193 . 1 . 1 166 166 GLY H H 1 9.113 0.02 . 1 . . . . . 166 GLY H . 51805 1 194 . 1 . 1 166 166 GLY N N 15 115.270 0.20 . 1 . . . . . 166 GLY N . 51805 1 195 . 1 . 1 167 167 VAL H H 1 7.326 0.02 . 1 . . . . . 167 VAL H . 51805 1 196 . 1 . 1 167 167 VAL N N 15 120.112 0.20 . 1 . . . . . 167 VAL N . 51805 1 197 . 1 . 1 168 168 ARG H H 1 8.485 0.02 . 1 . . . . . 168 ARG H . 51805 1 198 . 1 . 1 168 168 ARG N N 15 118.997 0.20 . 1 . . . . . 168 ARG N . 51805 1 199 . 1 . 1 169 169 GLU H H 1 9.419 0.02 . 1 . . . . . 169 GLU H . 51805 1 200 . 1 . 1 169 169 GLU N N 15 118.989 0.20 . 1 . . . . . 169 GLU N . 51805 1 201 . 1 . 1 171 171 PHE H H 1 7.083 0.02 . 1 . . . . . 171 PHE H . 51805 1 202 . 1 . 1 171 171 PHE N N 15 116.413 0.20 . 1 . . . . . 171 PHE N . 51805 1 203 . 1 . 1 174 174 ALA H H 1 8.274 0.02 . 1 . . . . . 174 ALA H . 51805 1 204 . 1 . 1 174 174 ALA N N 15 119.311 0.20 . 1 . . . . . 174 ALA N . 51805 1 205 . 1 . 1 175 175 THR H H 1 7.743 0.02 . 1 . . . . . 175 THR H . 51805 1 206 . 1 . 1 175 175 THR N N 15 114.611 0.20 . 1 . . . . . 175 THR N . 51805 1 207 . 1 . 1 177 177 ALA H H 1 8.013 0.02 . 1 . . . . . 177 ALA H . 51805 1 208 . 1 . 1 177 177 ALA N N 15 120.759 0.20 . 1 . . . . . 177 ALA N . 51805 1 209 . 1 . 1 178 178 ALA H H 1 7.825 0.02 . 1 . . . . . 178 ALA H . 51805 1 210 . 1 . 1 178 178 ALA N N 15 118.907 0.20 . 1 . . . . . 178 ALA N . 51805 1 211 . 1 . 1 180 180 GLN H H 1 7.461 0.02 . 1 . . . . . 180 GLN H . 51805 1 212 . 1 . 1 180 180 GLN N N 15 118.193 0.20 . 1 . . . . . 180 GLN N . 51805 1 213 . 1 . 1 181 181 ALA H H 1 7.716 0.02 . 1 . . . . . 181 ALA H . 51805 1 214 . 1 . 1 181 181 ALA N N 15 129.987 0.20 . 1 . . . . . 181 ALA N . 51805 1 stop_ save_