data_19889 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19889 _Entry.Title ; MINOR GROOVE RECOGNITION OF DNA BY THIAZOTROPSIN ANALOGUES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-03 _Entry.Accession_date 2014-04-03 _Entry.Last_release_date 2014-07-28 _Entry.Original_release_date 2014-07-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 H. Alniss . Y. . 19889 2 M. Salvia . V. . 19889 3 M. Sadikov . . . 19889 4 I. Golovchenko . . . 19889 5 N. Anthony . G. . 19889 6 A. Khalaf . I. . 19889 7 S. Mackay . P. . 19889 8 C. Suckling . J. . 19889 9 J. Parkinson . A. . 19889 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19889 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID THIAZOTROPSINS . 19889 'DNA RECOGNITION' . 19889 'ISOTHERMAL TITRATION CALORIMETRY NMR' . 19889 SELF-ASSEMBLY . 19889 'MINOR GROOVE BINDER' . 19889 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19889 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 96 19889 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-07-28 2014-04-03 original author . 19889 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19888 'CGACGCGTCG with 5,6,7,8-TETRAHYDROBIOPTERIN' 19889 BMRB 19890 'CGACTAGTCG dimer' 19889 PDB 2MND 'BMRB Entry Tracking System' 19889 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19889 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Minor Groove Recognition of DNA by Thiazotropsin Analogues' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Alniss . Y. . 19889 1 2 M. Salvia . V. . 19889 1 3 M. Sadikov . . . 19889 1 4 I. Golovchenko . . . 19889 1 5 N. Anthony . G. . 19889 1 6 A. Khalaf . I. . 19889 1 7 S. Mackay . P. . 19889 1 8 C. Suckling . J. . 19889 1 9 J. Parkinson . A. . 19889 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19889 _Assembly.ID 1 _Assembly.Name 'CGACTAGTCG with AIK-18/51-1' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3'_1 1 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' A . yes native no no . . . 19889 1 2 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3'_2 1 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' B . yes native no no . . . 19889 1 3 'AIK-18/51, 1' 2 $entity_3B5 C . no native no no . . . 19889 1 4 'AIK-18/51, 2' 2 $entity_3B5 D . no native no no . . . 19889 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' _Entity.Entry_ID 19889 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGACTAGTCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3045.029 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DC . 19889 1 2 2 DG . 19889 1 3 3 DA . 19889 1 4 4 DC . 19889 1 5 5 DT . 19889 1 6 6 DA . 19889 1 7 7 DG . 19889 1 8 8 DT . 19889 1 9 9 DC . 19889 1 10 10 DG . 19889 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 . DC 1 1 19889 1 . DG 2 2 19889 1 . DA 3 3 19889 1 . DC 4 4 19889 1 . DT 5 5 19889 1 . DA 6 6 19889 1 . DG 7 7 19889 1 . DT 8 8 19889 1 . DC 9 9 19889 1 . DG 10 10 19889 1 stop_ save_ save_entity_3B5 _Entity.Sf_category entity _Entity.Sf_framecode entity_3B5 _Entity.Entry_ID 19889 _Entity.ID 2 _Entity.BMRB_code 3B5 _Entity.Name AIK-18/51 _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 3B5 _Entity.Nonpolymer_comp_label $chem_comp_3B5 _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 620.746 _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 AIK-18/51 BMRB 19889 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID AIK-18/51 BMRB 19889 2 3B5 'Three letter code' 19889 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 3B5 $chem_comp_3B5 19889 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19889 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19889 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19889 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19889 1 2 2 $entity_3B5 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19889 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3B5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3B5 _Chem_comp.Entry_ID 19889 _Chem_comp.ID 3B5 _Chem_comp.Provenance PDB _Chem_comp.Name AIK-18/51 _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3B5 _Chem_comp.PDB_code 3B5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-07-17 _Chem_comp.Modified_date 2014-07-17 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3B5 _Chem_comp.Number_atoms_all 82 _Chem_comp.Number_atoms_nh 44 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C30H37N9O4S/c1-18(2)25-24(29(43)32-11-8-12-37(3)4)35-30(44-25)36-28(42)23-14-21(17-39(23)6)34-27(41)22-13-20(16-38(22)5)33-26(40)19-9-7-10-31-15-19/h7,9-10,13-18H,8,11-12H2,1-6H3,(H,32,43)(H,33,40)(H,34,41)(H,35,36,42)/p+1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C30 H38 N9 O4 S' _Chem_comp.Formula_weight 620.746 _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 2MNE _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 CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C)C SMILES 'OpenEye OEToolkits' 1.7.6 19889 3B5 CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19889 3B5 CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C SMILES CACTVS 3.385 19889 3B5 CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C SMILES_CANONICAL CACTVS 3.385 19889 3B5 InChI=1S/C30H37N9O4S/c1-18(2)25-24(29(43)32-11-8-12-37(3)4)35-30(44-25)36-28(42)23-14-21(17-39(23)6)34-27(41)22-13-20(16-38(22)5)33-26(40)19-9-7-10-31-15-19/h7,9-10,13-18H,8,11-12H2,1-6H3,(H,32,43)(H,33,40)(H,34,41)(H,35,36,42)/p+1 InChI InChI 1.03 19889 3B5 O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c4cc(NC(=O)c3cc(NC(=O)c2cccnc2)cn3C)cn4C SMILES ACDLabs 12.01 19889 3B5 YRHWSAKFUPDHFH-UHFFFAOYSA-O InChIKey InChI 1.03 19889 3B5 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 dimethyl-[3-[[2-[[1-methyl-4-[[1-methyl-4-(pyridin-3-ylcarbonylamino)pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]-5-propan-2-yl-1,3-thiazol-4-yl]carbonylamino]propyl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19889 3B5 N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium 'SYSTEMATIC NAME' ACDLabs 12.01 19889 3B5 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 C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . -1.158 . -6.789 . 3.097 . 4.859 1.213 -0.023 1 . 19889 3B5 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -0.512 . -5.395 . 4.741 . 7.093 1.111 -0.081 2 . 19889 3B5 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 0.533 . -4.271 . 6.494 . 8.640 -0.700 0.051 3 . 19889 3B5 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 2.188 . -2.961 . 7.869 . 10.277 -2.585 0.189 4 . 19889 3B5 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 1.915 . -0.592 . 8.217 . 12.608 -2.083 0.064 5 . 19889 3B5 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 1.004 . -2.976 . 7.125 . 10.026 -1.213 0.059 6 . 19889 3B5 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 0.289 . -1.780 . 6.997 . 11.107 -0.339 -0.062 7 . 19889 3B5 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . -0.761 . -6.666 . 5.265 . 6.721 2.413 -0.200 8 . 19889 3B5 N12 N12 N12 N12 . N . . N 0 . . . 1 yes no . . . . -1.092 . -7.492 . 4.251 . 5.365 2.485 -0.166 9 . 19889 3B5 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -1.185 . -8.942 . 4.370 . 4.573 3.713 -0.264 10 . 19889 3B5 C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -1.597 . -7.355 . 1.760 . 3.440 0.850 0.051 11 . 19889 3B5 C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . -1.901 . -7.147 . -0.551 . 1.716 -0.799 0.036 12 . 19889 3B5 C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . -2.268 . -7.244 . -2.773 . -0.516 -0.669 -0.052 13 . 19889 3B5 N21 N21 N21 N21 . N . . N 0 . . . 1 no no . . . . -1.709 . -5.950 . -4.790 . -2.119 1.168 -0.064 14 . 19889 3B5 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -2.412 . -6.868 . -4.235 . -1.889 -0.159 -0.122 15 . 19889 3B5 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . -3.002 . -5.299 . -9.772 . -6.685 3.888 0.127 16 . 19889 3B5 C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . -2.129 . -6.245 . -10.572 . -6.714 4.726 -1.152 17 . 19889 3B5 C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . -0.471 . -3.726 . -8.773 . -6.951 0.890 0.008 18 . 19889 3B5 C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 2.540 . -0.651 . -10.345 . -9.439 -3.361 0.136 19 . 19889 3B5 C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 1.441 . -1.271 . -9.430 . -8.084 -2.649 0.141 20 . 19889 3B5 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -3.343 . -9.502 . -2.919 . -1.057 -3.137 0.000 21 . 19889 3B5 C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . -1.877 . -5.532 . -5.990 . -3.421 1.646 -0.023 22 . 19889 3B5 C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . -1.377 . -4.520 . -7.910 . -5.647 1.574 0.013 23 . 19889 3B5 C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . -2.440 . -5.203 . -8.368 . -5.535 2.917 0.067 24 . 19889 3B5 C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 3.855 . 1.294 . -11.016 . -10.497 -5.517 0.445 25 . 19889 3B5 N33 N33 N33 N33 . N . . N 1 . . . 1 no no . . . . 2.723 . 0.832 . -10.199 . -9.229 -4.813 0.210 26 . 19889 3B5 C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . 1.591 . 1.508 . -10.491 . -8.568 -5.312 -1.003 27 . 19889 3B5 C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 1.576 . -2.812 . -9.329 . -8.302 -1.137 0.064 28 . 19889 3B5 N29 N29 N29 N29 . N . . N 0 . . . 1 no no . . . . 0.679 . -3.380 . -8.327 . -7.005 -0.456 0.069 29 . 19889 3B5 O28 O28 O28 O28 . O . . N 0 . . . 1 no no . . . . -0.835 . -3.440 . -9.903 . -7.978 1.538 -0.052 30 . 19889 3B5 N22 N22 N22 N22 . N . . N 0 . . . 1 yes no . . . . -1.118 . -4.605 . -6.591 . -4.488 0.911 -0.034 31 . 19889 3B5 C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . -4.445 . -5.767 . -9.765 . -6.512 4.809 1.337 32 . 19889 3B5 S22 S22 S22 S22 . S . . N 0 . . . 1 yes no . . . . -3.072 . -6.038 . -7.069 . -3.879 3.343 0.060 33 . 19889 3B5 O20 O20 O20 O20 . O . . N 0 . . . 1 no no . . . . -3.266 . -7.486 . -4.850 . -2.821 -0.933 -0.231 34 . 19889 3B5 N19 N19 N19 N19 . N . . N 0 . . . 1 yes no . . . . -2.818 . -8.341 . -2.207 . -0.144 -1.992 0.002 35 . 19889 3B5 C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . -2.670 . -8.272 . -0.868 . 1.212 -2.061 0.058 36 . 19889 3B5 C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . -1.612 . -6.523 . -1.771 . 0.634 0.092 -0.029 37 . 19889 3B5 N14 N14 N14 N14 . N . . N 0 . . . 1 no no . . . . -1.500 . -6.696 . 0.665 . 3.077 -0.448 0.079 38 . 19889 3B5 O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . -2.056 . -8.483 . 1.788 . 2.590 1.720 0.087 39 . 19889 3B5 C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -0.768 . -5.475 . 3.370 . 5.926 0.342 0.031 40 . 19889 3B5 N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . -0.094 . -4.278 . 5.379 . 8.412 0.622 -0.074 41 . 19889 3B5 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 0.803 . -5.303 . 7.087 . 7.706 -1.471 0.158 42 . 19889 3B5 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 0.766 . -0.628 . 7.513 . 12.342 -0.797 -0.056 43 . 19889 3B5 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 2.641 . -1.766 . 8.433 . 11.592 -3.014 0.190 44 . 19889 3B5 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.751 . -3.872 . 8.007 . 9.465 -3.289 0.290 45 . 19889 3B5 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 2.275 . 0.345 . 8.615 . 13.636 -2.415 0.065 46 . 19889 3B5 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.658 . -1.779 . 6.478 . 10.929 0.721 -0.163 47 . 19889 3B5 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -0.699 . -6.941 . 6.307 . 7.393 3.252 -0.305 48 . 19889 3B5 H123 H123 H123 H123 . H . . N 0 . . . 0 no no . . . . -1.099 . -9.230 . 5.428 . 4.477 4.164 0.723 49 . 19889 3B5 H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . -2.155 . -9.281 . 3.976 . 5.069 4.413 -0.937 50 . 19889 3B5 H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . -0.372 . -9.410 . 3.795 . 3.582 3.476 -0.653 51 . 19889 3B5 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -0.979 . -5.531 . -4.249 . -1.374 1.789 -0.052 52 . 19889 3B5 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -2.958 . -4.303 . -10.237 . -7.621 3.337 0.222 53 . 19889 3B5 H273 H273 H273 H273 . H . . N 0 . . . 0 no no . . . . -1.090 . -5.884 . -10.561 . -6.837 4.070 -2.014 54 . 19889 3B5 H271 H271 H271 H271 . H . . N 0 . . . 0 no no . . . . -2.172 . -7.250 . -10.126 . -7.546 5.429 -1.108 55 . 19889 3B5 H272 H272 H272 H272 . H . . N 0 . . . 0 no no . . . . -2.491 . -6.289 . -11.610 . -5.778 5.277 -1.247 56 . 19889 3B5 H322 H322 H322 H322 . H . . N 0 . . . 0 no no . . . . 2.272 . -0.861 . -11.391 . -10.024 -3.034 0.996 57 . 19889 3B5 H321 H321 H321 H321 . H . . N 0 . . . 0 no no . . . . 3.497 . -1.138 . -10.107 . -9.974 -3.117 -0.782 58 . 19889 3B5 H312 H312 H312 H312 . H . . N 0 . . . 0 no no . . . . 1.532 . -0.839 . -8.422 . -7.549 -2.893 1.059 59 . 19889 3B5 H311 H311 H311 H311 . H . . N 0 . . . 0 no no . . . . 0.452 . -1.027 . -9.846 . -7.499 -2.976 -0.718 60 . 19889 3B5 H193 H193 H193 H193 . H . . N 0 . . . 0 no no . . . . -3.726 . -10.235 . -2.194 . -1.178 -3.504 -1.019 61 . 19889 3B5 H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . -4.159 . -9.185 . -3.585 . -0.647 -3.931 0.625 62 . 19889 3B5 H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . -2.540 . -9.961 . -3.515 . -2.026 -2.830 0.393 63 . 19889 3B5 H341 H341 H341 H341 . H . . N 0 . . . 0 no no . . . . 4.757 . 0.722 . -10.751 . -11.187 -5.304 -0.371 64 . 19889 3B5 H342 H342 H342 H342 . H . . N 0 . . . 0 no no . . . . 3.625 . 1.142 . -12.081 . -10.313 -6.590 0.496 65 . 19889 3B5 H343 H343 H343 H343 . H . . N 0 . . . 0 no no . . . . 4.031 . 2.363 . -10.828 . -10.931 -5.178 1.386 66 . 19889 3B5 H353 H353 H353 H353 . H . . N 0 . . . 0 no no . . . . 0.769 . 1.136 . -9.862 . -7.599 -4.825 -1.115 67 . 19889 3B5 H352 H352 H352 H352 . H . . N 0 . . . 0 no no . . . . 1.744 . 2.580 . -10.298 . -8.425 -6.390 -0.922 68 . 19889 3B5 H351 H351 H351 H351 . H . . N 0 . . . 0 no no . . . . 1.338 . 1.359 . -11.551 . -9.188 -5.092 -1.872 69 . 19889 3B5 H302 H302 H302 H302 . H . . N 0 . . . 0 no no . . . . 1.338 . -3.253 . -10.308 . -8.837 -0.893 -0.854 70 . 19889 3B5 H301 H301 H301 H301 . H . . N 0 . . . 0 no no . . . . 2.613 . -3.060 . -9.057 . -8.887 -0.810 0.924 71 . 19889 3B5 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 0.941 . -3.490 . -7.368 . -6.186 -0.973 0.116 72 . 19889 3B5 H263 H263 H263 H263 . H . . N 0 . . . 0 no no . . . . -5.056 . -5.065 . -9.179 . -5.576 5.360 1.242 73 . 19889 3B5 H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . -4.822 . -5.808 . -10.798 . -7.344 5.512 1.381 74 . 19889 3B5 H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . -4.503 . -6.768 . -9.314 . -6.492 4.212 2.248 75 . 19889 3B5 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -3.079 . -8.973 . -0.155 . 1.794 -2.969 0.110 76 . 19889 3B5 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -0.996 . -5.647 . -1.912 . 0.692 1.170 -0.060 77 . 19889 3B5 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -1.099 . -5.781 . 0.710 . 3.755 -1.140 0.129 78 . 19889 3B5 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -0.681 . -4.671 . 2.654 . 5.873 -0.732 0.140 79 . 19889 3B5 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -0.289 . -3.396 . 4.949 . 9.157 1.237 -0.159 80 . 19889 3B5 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 3.542 . -1.750 . 9.029 . 11.824 -4.064 0.292 81 . 19889 3B5 H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 2.961 . 1.001 . -9.243 . -8.655 -5.011 1.031 82 . 19889 3B5 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 . SING C34 N33 no N 1 . 19889 3B5 2 . SING C27 C25 no N 2 . 19889 3B5 3 . SING C35 N33 no N 3 . 19889 3B5 4 . SING C32 N33 no N 4 . 19889 3B5 5 . SING C32 C31 no N 5 . 19889 3B5 6 . DOUB O28 C28 no N 6 . 19889 3B5 7 . SING C25 C26 no N 7 . 19889 3B5 8 . SING C25 C24 no N 8 . 19889 3B5 9 . SING C31 C30 no N 9 . 19889 3B5 10 . SING C30 N29 no N 10 . 19889 3B5 11 . SING C28 N29 no N 11 . 19889 3B5 12 . SING C28 C23 no N 12 . 19889 3B5 13 . DOUB C24 C23 yes N 13 . 19889 3B5 14 . SING C24 S22 yes N 14 . 19889 3B5 15 . SING C23 N22 yes N 15 . 19889 3B5 16 . SING S22 C22 yes N 16 . 19889 3B5 17 . DOUB N22 C22 yes N 17 . 19889 3B5 18 . SING C22 N21 no N 18 . 19889 3B5 19 . DOUB O20 C20 no N 19 . 19889 3B5 20 . SING N21 C20 no N 20 . 19889 3B5 21 . SING C20 C17 no N 21 . 19889 3B5 22 . SING C19 N19 no N 22 . 19889 3B5 23 . SING C17 N19 yes N 23 . 19889 3B5 24 . DOUB C17 C16 yes N 24 . 19889 3B5 25 . SING N19 C18 yes N 25 . 19889 3B5 26 . SING C16 C15 yes N 26 . 19889 3B5 27 . DOUB C18 C15 yes N 27 . 19889 3B5 28 . SING C15 N14 no N 28 . 19889 3B5 29 . SING N14 C13 no N 29 . 19889 3B5 30 . DOUB C13 O13 no N 30 . 19889 3B5 31 . SING C13 C10 no N 31 . 19889 3B5 32 . DOUB C10 C9 yes N 32 . 19889 3B5 33 . SING C10 N12 yes N 33 . 19889 3B5 34 . SING C9 C8 yes N 34 . 19889 3B5 35 . SING N12 C12 no N 35 . 19889 3B5 36 . SING N12 C11 yes N 36 . 19889 3B5 37 . DOUB C8 C11 yes N 37 . 19889 3B5 38 . SING C8 N7 no N 38 . 19889 3B5 39 . SING N7 C6 no N 39 . 19889 3B5 40 . DOUB C6 O6 no N 40 . 19889 3B5 41 . SING C6 C4 no N 41 . 19889 3B5 42 . DOUB C5 C4 yes N 42 . 19889 3B5 43 . SING C5 N1 yes N 43 . 19889 3B5 44 . SING C4 C3 yes N 44 . 19889 3B5 45 . DOUB N1 C1 yes N 45 . 19889 3B5 46 . DOUB C3 C2 yes N 46 . 19889 3B5 47 . SING C1 C2 yes N 47 . 19889 3B5 48 . SING C3 H3 no N 48 . 19889 3B5 49 . SING C1 H1 no N 49 . 19889 3B5 50 . SING C5 H5 no N 50 . 19889 3B5 51 . SING C11 H11 no N 51 . 19889 3B5 52 . SING C12 H123 no N 52 . 19889 3B5 53 . SING C12 H121 no N 53 . 19889 3B5 54 . SING C12 H122 no N 54 . 19889 3B5 55 . SING N21 H21 no N 55 . 19889 3B5 56 . SING C25 H25 no N 56 . 19889 3B5 57 . SING C27 H273 no N 57 . 19889 3B5 58 . SING C27 H271 no N 58 . 19889 3B5 59 . SING C27 H272 no N 59 . 19889 3B5 60 . SING C32 H322 no N 60 . 19889 3B5 61 . SING C32 H321 no N 61 . 19889 3B5 62 . SING C31 H312 no N 62 . 19889 3B5 63 . SING C31 H311 no N 63 . 19889 3B5 64 . SING C19 H193 no N 64 . 19889 3B5 65 . SING C19 H192 no N 65 . 19889 3B5 66 . SING C19 H191 no N 66 . 19889 3B5 67 . SING C34 H341 no N 67 . 19889 3B5 68 . SING C34 H342 no N 68 . 19889 3B5 69 . SING C34 H343 no N 69 . 19889 3B5 70 . SING C35 H353 no N 70 . 19889 3B5 71 . SING C35 H352 no N 71 . 19889 3B5 72 . SING C35 H351 no N 72 . 19889 3B5 73 . SING C30 H302 no N 73 . 19889 3B5 74 . SING C30 H301 no N 74 . 19889 3B5 75 . SING N29 H29 no N 75 . 19889 3B5 76 . SING C26 H263 no N 76 . 19889 3B5 77 . SING C26 H261 no N 77 . 19889 3B5 78 . SING C26 H262 no N 78 . 19889 3B5 79 . SING C18 H18 no N 79 . 19889 3B5 80 . SING C16 H16 no N 80 . 19889 3B5 81 . SING N14 H14 no N 81 . 19889 3B5 82 . SING C9 H9 no N 82 . 19889 3B5 83 . SING N7 H7 no N 83 . 19889 3B5 84 . SING C2 H2 no N 84 . 19889 3B5 85 . SING N33 H33 no N 85 . 19889 3B5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19889 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 AIK-18/51 'natural abundance' . . 2 $entity_3B5 . . 2 . . mM . . . . 19889 1 2 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' 'natural abundance' . . 1 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' . . 2 . . mM . . . . 19889 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19889 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19889 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 19889 _Sample_condition_list.ID 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 temperature 298 . K 19889 1 pH 7.4 . pH 19889 1 pressure 1 . atm 19889 1 'ionic strength' 0.05 . M 19889 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19889 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19889 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19889 1 processing 19889 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19889 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19889 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19889 2 'data analysis' 19889 2 'peak picking' 19889 2 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 19889 _Software.ID 3 _Software.Name SYBYL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 19889 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19889 3 'structure solution' 19889 3 'data analysis' 19889 3 'structure generation' 19889 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 19889 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 19889 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19889 4 'structure solution' 19889 4 'NOE conversion to distances' 19889 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19889 _Software.ID 5 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19889 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19889 5 refinement 19889 5 'geometry optimization' 19889 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19889 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19889 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19889 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19889 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19889 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19889 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19889 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19889 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19889 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19889 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 19889 1 2 '2D 1H-1H NOESY' . . . 19889 1 3 '2D 1H-1H COSY' . . . 19889 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 1 1 DC H1' H 1 5.772 . . . . . . A 1 DC H1' . 19889 1 2 . 1 1 1 1 DC H2' H 1 1.887 . . . . . . A 1 DC H2' . 19889 1 3 . 1 1 1 1 DC H2'' H 1 2.386 . . . . . . A 1 DC H2'' . 19889 1 4 . 1 1 1 1 DC H3' H 1 4.724 . . . . . . A 1 DC H3' . 19889 1 5 . 1 1 1 1 DC H4' H 1 4.075 . . . . . . A 1 DC H4' . 19889 1 6 . 1 1 1 1 DC H5 H 1 5.927 . . . . . . A 1 DC H5 . 19889 1 7 . 1 1 1 1 DC H5' H 1 3.275 . . . . . . A 1 DC H5' . 19889 1 8 . 1 1 1 1 DC H5'' H 1 3.250 . . . . . . A 1 DC H5'' . 19889 1 9 . 1 1 1 1 DC H6 H 1 7.630 . . . . . . A 1 DC H6 . 19889 1 10 . 1 1 2 2 DG H1 H 1 13.001 . . . . . . A 2 DG H1 . 19889 1 11 . 1 1 2 2 DG H1' H 1 5.567 . . . . . . A 2 DG H1' . 19889 1 12 . 1 1 2 2 DG H2' H 1 2.816 . . . . . . A 2 DG H2' . 19889 1 13 . 1 1 2 2 DG H2'' H 1 2.740 . . . . . . A 2 DG H2'' . 19889 1 14 . 1 1 2 2 DG H3' H 1 5.047 . . . . . . A 2 DG H3' . 19889 1 15 . 1 1 2 2 DG H4' H 1 4.340 . . . . . . A 2 DG H4' . 19889 1 16 . 1 1 2 2 DG H5' H 1 3.984 . . . . . . A 2 DG H5' . 19889 1 17 . 1 1 2 2 DG H5'' H 1 4.104 . . . . . . A 2 DG H5'' . 19889 1 18 . 1 1 2 2 DG H8 H 1 7.987 . . . . . . A 2 DG H8 . 19889 1 19 . 1 1 3 3 DA H1' H 1 5.983 . . . . . . A 3 DA H1' . 19889 1 20 . 1 1 3 3 DA H2 H 1 8.005 . . . . . . A 3 DA H2 . 19889 1 21 . 1 1 3 3 DA H2' H 1 2.927 . . . . . . A 3 DA H2' . 19889 1 22 . 1 1 3 3 DA H2'' H 1 2.617 . . . . . . A 3 DA H2'' . 19889 1 23 . 1 1 3 3 DA H3' H 1 5.111 . . . . . . A 3 DA H3' . 19889 1 24 . 1 1 3 3 DA H4' H 1 4.505 . . . . . . A 3 DA H4' . 19889 1 25 . 1 1 3 3 DA H5' H 1 4.178 . . . . . . A 3 DA H5' . 19889 1 26 . 1 1 3 3 DA H5'' H 1 4.260 . . . . . . A 3 DA H5'' . 19889 1 27 . 1 1 3 3 DA H8 H 1 8.395 . . . . . . A 3 DA H8 . 19889 1 28 . 1 1 4 4 DC H1' H 1 6.283 . . . . . . A 4 DC H1' . 19889 1 29 . 1 1 4 4 DC H2' H 1 2.249 . . . . . . A 4 DC H2' . 19889 1 30 . 1 1 4 4 DC H2'' H 1 1.868 . . . . . . A 4 DC H2'' . 19889 1 31 . 1 1 4 4 DC H3' H 1 4.635 . . . . . . A 4 DC H3' . 19889 1 32 . 1 1 4 4 DC H4' H 1 4.268 . . . . . . A 4 DC H4' . 19889 1 33 . 1 1 4 4 DC H5 H 1 5.466 . . . . . . A 4 DC H5 . 19889 1 34 . 1 1 4 4 DC H5' H 1 3.853 . . . . . . A 4 DC H5' . 19889 1 35 . 1 1 4 4 DC H5'' H 1 3.319 . . . . . . A 4 DC H5'' . 19889 1 36 . 1 1 4 4 DC H6 H 1 7.677 . . . . . . A 4 DC H6 . 19889 1 37 . 1 1 4 4 DC H41 H 1 7.498 . . . . . . A 4 DC H41 . 19889 1 38 . 1 1 4 4 DC H42 H 1 6.500 . . . . . . A 4 DC H42 . 19889 1 39 . 1 1 5 5 DT H1' H 1 4.535 . . . . . . A 5 DT H1' . 19889 1 40 . 1 1 5 5 DT H2' H 1 1.902 . . . . . . A 5 DT H2' . 19889 1 41 . 1 1 5 5 DT H2'' H 1 2.198 . . . . . . A 5 DT H2'' . 19889 1 42 . 1 1 5 5 DT H3 H 1 13.120 . . . . . . A 5 DT H3 . 19889 1 43 . 1 1 5 5 DT H3' H 1 4.721 . . . . . . A 5 DT H3' . 19889 1 44 . 1 1 5 5 DT H4' H 1 2.771 . . . . . . A 5 DT H4' . 19889 1 45 . 1 1 5 5 DT H5' H 1 3.711 . . . . . . A 5 DT H5' . 19889 1 46 . 1 1 5 5 DT H5'' H 1 3.558 . . . . . . A 5 DT H5'' . 19889 1 47 . 1 1 5 5 DT H6 H 1 7.268 . . . . . . A 5 DT H6 . 19889 1 48 . 1 1 5 5 DT H71 H 1 1.725 . . . . . . A 5 DT H71 . 19889 1 49 . 1 1 5 5 DT H72 H 1 1.725 . . . . . . A 5 DT H72 . 19889 1 50 . 1 1 5 5 DT H73 H 1 1.725 . . . . . . A 5 DT H73 . 19889 1 51 . 1 1 6 6 DA H1' H 1 5.406 . . . . . . A 6 DA H1' . 19889 1 52 . 1 1 6 6 DA H2 H 1 7.906 . . . . . . A 6 DA H2 . 19889 1 53 . 1 1 6 6 DA H2' H 1 2.752 . . . . . . A 6 DA H2' . 19889 1 54 . 1 1 6 6 DA H2'' H 1 2.257 . . . . . . A 6 DA H2'' . 19889 1 55 . 1 1 6 6 DA H3' H 1 4.707 . . . . . . A 6 DA H3' . 19889 1 56 . 1 1 6 6 DA H4' H 1 2.692 . . . . . . A 6 DA H4' . 19889 1 57 . 1 1 6 6 DA H5' H 1 3.259 . . . . . . A 6 DA H5' . 19889 1 58 . 1 1 6 6 DA H5'' H 1 3.848 . . . . . . A 6 DA H5'' . 19889 1 59 . 1 1 6 6 DA H8 H 1 8.045 . . . . . . A 6 DA H8 . 19889 1 60 . 1 1 7 7 DG H1 H 1 12.790 . . . . . . A 7 DG H1 . 19889 1 61 . 1 1 7 7 DG H1' H 1 5.260 . . . . . . A 7 DG H1' . 19889 1 62 . 1 1 7 7 DG H2' H 1 2.612 . . . . . . A 7 DG H2' . 19889 1 63 . 1 1 7 7 DG H2'' H 1 2.105 . . . . . . A 7 DG H2'' . 19889 1 64 . 1 1 7 7 DG H3' H 1 4.678 . . . . . . A 7 DG H3' . 19889 1 65 . 1 1 7 7 DG H4' H 1 2.580 . . . . . . A 7 DG H4' . 19889 1 66 . 1 1 7 7 DG H5' H 1 3.552 . . . . . . A 7 DG H5' . 19889 1 67 . 1 1 7 7 DG H5'' H 1 3.882 . . . . . . A 7 DG H5'' . 19889 1 68 . 1 1 7 7 DG H8 H 1 7.686 . . . . . . A 7 DG H8 . 19889 1 69 . 1 1 7 7 DG H21 H 1 8.515 . . . . . . A 7 DG H21 . 19889 1 70 . 1 1 7 7 DG H22 H 1 6.127 . . . . . . A 7 DG H22 . 19889 1 71 . 1 1 8 8 DT H1' H 1 5.452 . . . . . . A 8 DT H1' . 19889 1 72 . 1 1 8 8 DT H2' H 1 1.630 . . . . . . A 8 DT H2' . 19889 1 73 . 1 1 8 8 DT H2'' H 1 1.716 . . . . . . A 8 DT H2'' . 19889 1 74 . 1 1 8 8 DT H3 H 1 13.850 . . . . . . A 8 DT H3 . 19889 1 75 . 1 1 8 8 DT H3' H 1 4.469 . . . . . . A 8 DT H3' . 19889 1 76 . 1 1 8 8 DT H4' H 1 2.166 . . . . . . A 8 DT H4' . 19889 1 77 . 1 1 8 8 DT H5' H 1 3.661 . . . . . . A 8 DT H5' . 19889 1 78 . 1 1 8 8 DT H5'' H 1 3.529 . . . . . . A 8 DT H5'' . 19889 1 79 . 1 1 8 8 DT H6 H 1 6.834 . . . . . . A 8 DT H6 . 19889 1 80 . 1 1 8 8 DT H71 H 1 1.566 . . . . . . A 8 DT H71 . 19889 1 81 . 1 1 8 8 DT H72 H 1 1.566 . . . . . . A 8 DT H72 . 19889 1 82 . 1 1 8 8 DT H73 H 1 1.566 . . . . . . A 8 DT H73 . 19889 1 83 . 1 1 9 9 DC H1' H 1 5.553 . . . . . . A 9 DC H1' . 19889 1 84 . 1 1 9 9 DC H2' H 1 2.308 . . . . . . A 9 DC H2' . 19889 1 85 . 1 1 9 9 DC H2'' H 1 2.120 . . . . . . A 9 DC H2'' . 19889 1 86 . 1 1 9 9 DC H4' H 1 4.014 . . . . . . A 9 DC H4' . 19889 1 87 . 1 1 9 9 DC H5 H 1 5.638 . . . . . . A 9 DC H5 . 19889 1 88 . 1 1 9 9 DC H6 H 1 7.394 . . . . . . A 9 DC H6 . 19889 1 89 . 1 1 10 10 DG H1' H 1 6.203 . . . . . . A 10 DG H1' . 19889 1 90 . 1 1 10 10 DG H2' H 1 2.410 . . . . . . A 10 DG H2' . 19889 1 91 . 1 1 10 10 DG H2'' H 1 2.640 . . . . . . A 10 DG H2'' . 19889 1 92 . 1 1 10 10 DG H3' H 1 4.699 . . . . . . A 10 DG H3' . 19889 1 93 . 1 1 10 10 DG H4' H 1 4.216 . . . . . . A 10 DG H4' . 19889 1 94 . 1 1 10 10 DG H5' H 1 4.069 . . . . . . A 10 DG H5' . 19889 1 95 . 1 1 10 10 DG H5'' H 1 4.069 . . . . . . A 10 DG H5'' . 19889 1 96 . 1 1 10 10 DG H8 H 1 7.964 . . . . . . A 10 DG H8 . 19889 1 stop_ save_