data_19888 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19888 _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. . 19888 2 M. Salvia . -V. . 19888 3 M. Sadikov . . . 19888 4 I. Golovchenko . . . 19888 5 N. Anthony . G. . 19888 6 A. Khalaf . I. . 19888 7 S. Mackay . P. . 19888 8 C. Suckling . J. . 19888 9 J. Parkinson . A. . 19888 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' . 19888 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID THIAZOTROPSINS . 19888 'DNA RECOGNITION' . 19888 'ISOTHERMAL TITRATION CALORIMETRY NMR' . 19888 SELF-ASSEMBLY . 19888 'MINOR GROOVE BINDER' . 19888 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19888 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 19888 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 . 19888 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19889 'CGACTAGTCG with AIK-18/51-1' 19888 BMRB 19890 'CGACTAGTCG dimer' 19888 PDB 2MND 'BMRB Entry Tracking System' 19888 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19888 _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 submitted _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. . 19888 1 2 M. Salvia . -V. . 19888 1 3 M. Sadikov . . . 19888 1 4 I. Golovchenko . . . 19888 1 5 N. Anthony . G. . 19888 1 6 A. Khalaf . I. . 19888 1 7 S. Mackay . P. . 19888 1 8 C. Suckling . J. . 19888 1 9 J. Parkinson . A. . 19888 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19888 _Assembly.ID 1 _Assembly.Name 'CGACGCGTCG with 5,6,7,8-TETRAHYDROBIOPTERIN' _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*GP*CP*GP*TP*CP*G)-3'_1 1 $5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' A . yes native no no . . . 19888 1 2 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3'_2 1 $5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' B . yes native no no . . . 19888 1 3 5,6,7,8-TETRAHYDROBIOPTERIN_1 2 $entity_3BF C . no native no no . . . 19888 1 4 5,6,7,8-TETRAHYDROBIOPTERIN_2 2 $entity_3BF D . no native no no . . . 19888 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' _Entity.Entry_ID 19888 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*GP*AP*CP*GP*CP*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 CGACGCGTCG _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 . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3046.017 _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 . 19888 1 2 2 DG . 19888 1 3 3 DA . 19888 1 4 4 DC . 19888 1 5 5 DG . 19888 1 6 6 DC . 19888 1 7 7 DG . 19888 1 8 8 DT . 19888 1 9 9 DC . 19888 1 10 10 DG . 19888 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 19888 1 . DG 2 2 19888 1 . DA 3 3 19888 1 . DC 4 4 19888 1 . DG 5 5 19888 1 . DC 6 6 19888 1 . DG 7 7 19888 1 . DT 8 8 19888 1 . DC 9 9 19888 1 . DG 10 10 19888 1 stop_ save_ save_entity_3BF _Entity.Sf_category entity _Entity.Sf_framecode entity_3BF _Entity.Entry_ID 19888 _Entity.ID 2 _Entity.BMRB_code 3BF _Entity.Name 'thiazotropsin B' _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 3BF _Entity.Nonpolymer_comp_label $chem_comp_3BF _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 558.676 _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 'thiazotropsin B' BMRB 19888 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'thiazotropsin B' BMRB 19888 2 3BF 'Three letter code' 19888 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 3BF $chem_comp_3BF 19888 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 19888 _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*GP*CP*GP*TP*CP*G)-3' . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19888 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 19888 _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*GP*CP*GP*TP*CP*G)-3' . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19888 1 2 2 $entity_3BF . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19888 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3BF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3BF _Chem_comp.Entry_ID 19888 _Chem_comp.ID 3BF _Chem_comp.Provenance PDB _Chem_comp.Name 'thiazotropsin B' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3BF _Chem_comp.PDB_code 3BF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-07-18 _Chem_comp.Modified_date 2014-07-18 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3BF _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 39 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C25H35N9O4S/c1-14(2)20-19(23(37)26-9-8-10-32(4)5)30-25(39-20)31-22(36)17-11-16(12-33(17)6)28-24(38)21-29-18(13-34(21)7)27-15(3)35/h11-14H,8-10H2,1-7H3,(H,26,37)(H,27,35)(H,28,38)(H,30,31,36)/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 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C25 H36 N9 O4 S' _Chem_comp.Formula_weight 558.676 _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 2MND _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)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C SMILES 'OpenEye OEToolkits' 1.7.6 19888 3BF CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19888 3BF CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C SMILES CACTVS 3.385 19888 3BF CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C SMILES_CANONICAL CACTVS 3.385 19888 3BF InChI=1S/C25H35N9O4S/c1-14(2)20-19(23(37)26-9-8-10-32(4)5)30-25(39-20)31-22(36)17-11-16(12-33(17)6)28-24(38)21-29-18(13-34(21)7)27-15(3)35/h11-14H,8-10H2,1-7H3,(H,26,37)(H,27,35)(H,28,38)(H,30,31,36)/p+1 InChI InChI 1.03 19888 3BF OCJFUMIUSIDSBG-UHFFFAOYSA-O InChIKey InChI 1.03 19888 3BF O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c3cc(NC(=O)c2nc(NC(=O)C)cn2C)cn3C SMILES ACDLabs 12.01 19888 3BF 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 3-[[2-[[4-[(4-acetamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-5-propan-2-yl-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19888 3BF 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium 'SYSTEMATIC NAME' ACDLabs 12.01 19888 3BF 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 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -3.335 . 5.941 . 0.176 . 9.450 -1.331 0.145 1 . 19888 3BF C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -5.155 . 6.566 . -1.431 . 8.151 0.755 0.286 2 . 19888 3BF N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . -5.803 . 5.894 . -2.329 . 6.824 1.059 0.236 3 . 19888 3BF N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . -5.270 . 2.480 . -3.438 . 4.142 -1.487 -0.189 4 . 19888 3BF C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -5.357 . 4.674 . -2.411 . 6.149 -0.118 0.074 5 . 19888 3BF C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -5.853 . 3.613 . -3.322 . 4.687 -0.265 -0.031 6 . 19888 3BF C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -5.619 . 1.539 . -4.351 . 2.747 -1.627 -0.289 7 . 19888 3BF C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . -6.274 . 1.747 . -5.568 . 2.067 -2.794 -0.445 8 . 19888 3BF C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -7.180 . 0.367 . -7.422 . -0.331 -3.513 -0.654 9 . 19888 3BF O1' O1' O1' O1' . O . . N 0 . . . 1 no no . . . . -3.844 . 8.050 . 0.532 . 10.663 0.508 0.407 10 . 19888 3BF C1' C1' C1' C1' . C . . N 0 . . . 1 no no . . . . -3.205 . 7.048 . 0.804 . 10.633 -0.697 0.277 11 . 19888 3BF C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -2.238 . 7.133 . 1.959 . 11.916 -1.487 0.262 12 . 19888 3BF C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -4.269 . 5.708 . -0.912 . 8.255 -0.596 0.153 13 . 19888 3BF C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -6.895 . 6.451 . -3.125 . 6.232 2.395 0.338 14 . 19888 3BF N6 N6 N6 N6 . N . . N 0 . . . 1 yes no . . . . -4.359 . 4.530 . -1.537 . 7.027 -1.099 0.027 15 . 19888 3BF O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -6.853 . 3.864 . -3.972 . 3.972 0.717 0.026 16 . 19888 3BF N11 N11 N11 N11 . N . . N 0 . . . 1 yes no . . . . -6.390 . 0.571 . -6.212 . 0.737 -2.523 -0.494 17 . 19888 3BF C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . -5.341 . 0.167 . -4.284 . 1.806 -0.589 -0.240 18 . 19888 3BF C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . -5.755 . -0.386 . -5.501 . 0.559 -1.164 -0.369 19 . 19888 3BF C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -5.507 . -1.787 . -6.022 . -0.724 -0.456 -0.372 20 . 19888 3BF O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . -5.523 . -1.911 . -7.235 . -1.766 -1.084 -0.396 21 . 19888 3BF N14 N14 N14 N14 . N . . N 0 . . . 1 no no . . . . -5.275 . -2.790 . -5.262 . -0.751 0.892 -0.349 22 . 19888 3BF C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . -4.950 . -4.115 . -5.764 . -1.962 1.560 -0.243 23 . 19888 3BF S16 S16 S16 S16 . S . . N 0 . . . 1 yes no . . . . -4.793 . -4.501 . -7.394 . -2.158 3.309 -0.207 24 . 19888 3BF C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . -4.326 . -6.077 . -7.110 . -3.854 3.136 -0.073 25 . 19888 3BF C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -3.946 . -7.025 . -8.227 . -4.842 4.271 0.019 26 . 19888 3BF C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -3.374 . -6.263 . -9.454 . -4.621 5.035 1.326 27 . 19888 3BF C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . -5.200 . -7.847 . -8.624 . -4.642 5.218 -1.166 28 . 19888 3BF N19 N19 N19 N19 . N . . N 0 . . . 1 yes no . . . . -4.726 . -5.210 . -5.023 . -3.124 0.994 -0.161 29 . 19888 3BF C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . -4.373 . -6.269 . -5.780 . -4.167 1.825 -0.063 30 . 19888 3BF C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -4.051 . -7.555 . -5.108 . -5.554 1.344 0.043 31 . 19888 3BF O22 O22 O22 O22 . O . . N 0 . . . 1 no no . . . . -3.688 . -8.500 . -5.790 . -6.476 2.137 0.023 32 . 19888 3BF N22 N22 N22 N22 . N . . N 0 . . . 1 no no . . . . -4.149 . -7.642 . -3.835 . -5.802 0.024 0.161 33 . 19888 3BF C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -3.714 . -8.915 . -3.261 . -7.183 -0.455 0.266 34 . 19888 3BF C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -2.218 . -8.817 . -2.864 . -7.186 -1.980 0.389 35 . 19888 3BF C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . -1.227 . -8.791 . -4.067 . -8.628 -2.480 0.499 36 . 19888 3BF N26 N26 N26 N26 . N . . N 1 . . . 1 no no . . . . -1.210 . -9.989 . -4.958 . -8.630 -3.944 0.617 37 . 19888 3BF C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . -0.224 . -9.784 . -6.057 . -10.004 -4.415 0.842 38 . 19888 3BF C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . -0.897 . -11.245 . -4.221 . -8.107 -4.536 -0.622 39 . 19888 3BF H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -2.750 . 5.179 . 0.455 . 9.426 -2.295 0.041 40 . 19888 3BF H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -5.299 . 7.601 . -1.159 . 8.965 1.454 0.403 41 . 19888 3BF H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -4.512 . 2.276 . -2.819 . 4.713 -2.270 -0.235 42 . 19888 3BF H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -6.630 . 2.699 . -5.933 . 2.512 -3.776 -0.517 43 . 19888 3BF H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . -7.102 . -0.684 . -7.739 . -0.599 -3.918 0.321 44 . 19888 3BF H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . -8.233 . 0.611 . -7.218 . -1.203 -3.037 -1.102 45 . 19888 3BF H113 H113 H113 H113 . H . . N 0 . . . 0 no no . . . . -6.801 . 1.020 . -8.222 . 0.015 -4.319 -1.300 46 . 19888 3BF H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . -2.270 . 8.144 . 2.391 . 12.006 -2.017 -0.686 47 . 19888 3BF H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . -2.519 . 6.397 . 2.727 . 12.761 -0.808 0.380 48 . 19888 3BF H103 H103 H103 H103 . H . . N 0 . . . 0 no no . . . . -1.220 . 6.920 . 1.601 . 11.910 -2.206 1.081 49 . 19888 3BF H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . -7.055 . 7.502 . -2.844 . 6.147 2.831 -0.658 50 . 19888 3BF H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . -6.637 . 6.392 . -4.193 . 5.242 2.320 0.788 51 . 19888 3BF H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . -7.815 . 5.877 . -2.938 . 6.867 3.027 0.959 52 . 19888 3BF H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -4.894 . -0.361 . -3.454 . 2.018 0.464 -0.118 53 . 19888 3BF H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -5.320 . -2.655 . -4.272 . 0.077 1.394 -0.406 54 . 19888 3BF H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -3.176 . -7.720 . -7.859 . -5.856 3.872 -0.002 55 . 19888 3BF H212 H212 H212 H212 . H . . N 0 . . . 0 no no . . . . -2.487 . -5.688 . -9.149 . -5.336 5.855 1.393 56 . 19888 3BF H211 H211 H211 H211 . H . . N 0 . . . 0 no no . . . . -3.092 . -6.985 . -10.235 . -4.763 4.359 2.170 57 . 19888 3BF H213 H213 H213 H213 . H . . N 0 . . . 0 no no . . . . -4.138 . -5.576 . -9.848 . -3.607 5.433 1.347 58 . 19888 3BF H283 H283 H283 H283 . H . . N 0 . . . 0 no no . . . . -5.587 . -8.377 . -7.741 . -4.799 4.674 -2.097 59 . 19888 3BF H281 H281 H281 H281 . H . . N 0 . . . 0 no no . . . . -5.974 . -7.169 . -9.013 . -5.357 6.039 -1.099 60 . 19888 3BF H282 H282 H282 H282 . H . . N 0 . . . 0 no no . . . . -4.929 . -8.578 . -9.400 . -3.628 5.617 -1.145 61 . 19888 3BF H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -4.498 . -6.893 . -3.272 . -5.067 -0.608 0.176 62 . 19888 3BF H232 H232 H232 H232 . H . . N 0 . . . 0 no no . . . . -4.316 . -9.140 . -2.369 . -7.653 -0.018 1.147 63 . 19888 3BF H231 H231 H231 H231 . H . . N 0 . . . 0 no no . . . . -3.845 . -9.716 . -4.003 . -7.738 -0.161 -0.625 64 . 19888 3BF H242 H242 H242 H242 . H . . N 0 . . . 0 no no . . . . -1.972 . -9.686 . -2.236 . -6.716 -2.416 -0.493 65 . 19888 3BF H241 H241 H241 H241 . H . . N 0 . . . 0 no no . . . . -2.077 . -7.893 . -2.283 . -6.631 -2.274 1.280 66 . 19888 3BF H251 H251 H251 H251 . H . . N 0 . . . 0 no no . . . . -0.213 . -8.667 . -3.659 . -9.097 -2.043 1.380 67 . 19888 3BF H252 H252 H252 H252 . H . . N 0 . . . 0 no no . . . . -1.482 . -7.919 . -4.688 . -9.183 -2.186 -0.392 68 . 19888 3BF H291 H291 H291 H291 . H . . N 0 . . . 0 no no . . . . -0.462 . -8.855 . -6.596 . -10.006 -5.501 0.930 69 . 19888 3BF H293 H293 H293 H293 . H . . N 0 . . . 0 no no . . . . 0.788 . -9.712 . -5.633 . -10.392 -3.975 1.761 70 . 19888 3BF H292 H292 H292 H292 . H . . N 0 . . . 0 no no . . . . -0.270 . -10.634 . -6.754 . -10.632 -4.116 0.003 71 . 19888 3BF H273 H273 H273 H273 . H . . N 0 . . . 0 no no . . . . -1.629 . -11.388 . -3.412 . -7.088 -4.187 -0.789 72 . 19888 3BF H272 H272 H272 H272 . H . . N 0 . . . 0 no no . . . . -0.944 . -12.098 . -4.914 . -8.109 -5.623 -0.534 73 . 19888 3BF H271 H271 H271 H271 . H . . N 0 . . . 0 no no . . . . 0.114 . -11.176 . -3.793 . -8.736 -4.238 -1.461 74 . 19888 3BF H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -2.117 . -10.085 . -5.367 . -8.049 -4.220 1.393 75 . 19888 3BF 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 C21 C20 no N 1 . 19888 3BF 2 . SING C28 C20 no N 2 . 19888 3BF 3 . SING C20 C17 no N 3 . 19888 3BF 4 . SING C11 N11 no N 4 . 19888 3BF 5 . SING S16 C17 yes N 5 . 19888 3BF 6 . SING S16 C15 yes N 6 . 19888 3BF 7 . DOUB O12 C14 no N 7 . 19888 3BF 8 . DOUB C17 C18 yes N 8 . 19888 3BF 9 . SING N11 C10 yes N 9 . 19888 3BF 10 . SING N11 C12 yes N 10 . 19888 3BF 11 . SING C29 N26 no N 11 . 19888 3BF 12 . SING C14 C12 no N 12 . 19888 3BF 13 . SING C14 N14 no N 13 . 19888 3BF 14 . DOUB O22 C22 no N 14 . 19888 3BF 15 . SING C18 C22 no N 15 . 19888 3BF 16 . SING C18 N19 yes N 16 . 19888 3BF 17 . SING C15 N14 no N 17 . 19888 3BF 18 . DOUB C15 N19 yes N 18 . 19888 3BF 19 . DOUB C10 C9 yes N 19 . 19888 3BF 20 . DOUB C12 C13 yes N 20 . 19888 3BF 21 . SING C22 N22 no N 21 . 19888 3BF 22 . SING N26 C27 no N 22 . 19888 3BF 23 . SING N26 C25 no N 23 . 19888 3BF 24 . SING C9 C13 yes N 24 . 19888 3BF 25 . SING C9 N8 no N 25 . 19888 3BF 26 . SING C25 C24 no N 26 . 19888 3BF 27 . DOUB O7 C7 no N 27 . 19888 3BF 28 . SING N22 C23 no N 28 . 19888 3BF 29 . SING N8 C7 no N 29 . 19888 3BF 30 . SING C7 C6 no N 30 . 19888 3BF 31 . SING C23 C24 no N 31 . 19888 3BF 32 . SING C5 N5 no N 32 . 19888 3BF 33 . SING C6 N5 yes N 33 . 19888 3BF 34 . DOUB C6 N6 yes N 34 . 19888 3BF 35 . SING N5 C4 yes N 35 . 19888 3BF 36 . SING N6 C3 yes N 36 . 19888 3BF 37 . DOUB C4 C3 yes N 37 . 19888 3BF 38 . SING C3 N2 no N 38 . 19888 3BF 39 . SING N2 C1' no N 39 . 19888 3BF 40 . DOUB O1' C1' no N 40 . 19888 3BF 41 . SING C1' C1 no N 41 . 19888 3BF 42 . SING N2 H2 no N 42 . 19888 3BF 43 . SING C4 H4 no N 43 . 19888 3BF 44 . SING N8 H8 no N 44 . 19888 3BF 45 . SING C10 H10 no N 45 . 19888 3BF 46 . SING C11 H111 no N 46 . 19888 3BF 47 . SING C11 H112 no N 47 . 19888 3BF 48 . SING C11 H113 no N 48 . 19888 3BF 49 . SING C1 H102 no N 49 . 19888 3BF 50 . SING C1 H101 no N 50 . 19888 3BF 51 . SING C1 H103 no N 51 . 19888 3BF 52 . SING C5 H53 no N 52 . 19888 3BF 53 . SING C5 H51 no N 53 . 19888 3BF 54 . SING C5 H52 no N 54 . 19888 3BF 55 . SING C13 H13 no N 55 . 19888 3BF 56 . SING N14 H14 no N 56 . 19888 3BF 57 . SING C20 H20 no N 57 . 19888 3BF 58 . SING C21 H212 no N 58 . 19888 3BF 59 . SING C21 H211 no N 59 . 19888 3BF 60 . SING C21 H213 no N 60 . 19888 3BF 61 . SING C28 H283 no N 61 . 19888 3BF 62 . SING C28 H281 no N 62 . 19888 3BF 63 . SING C28 H282 no N 63 . 19888 3BF 64 . SING N22 H22 no N 64 . 19888 3BF 65 . SING C23 H232 no N 65 . 19888 3BF 66 . SING C23 H231 no N 66 . 19888 3BF 67 . SING C24 H242 no N 67 . 19888 3BF 68 . SING C24 H241 no N 68 . 19888 3BF 69 . SING C25 H251 no N 69 . 19888 3BF 70 . SING C25 H252 no N 70 . 19888 3BF 71 . SING C29 H291 no N 71 . 19888 3BF 72 . SING C29 H293 no N 72 . 19888 3BF 73 . SING C29 H292 no N 73 . 19888 3BF 74 . SING C27 H273 no N 74 . 19888 3BF 75 . SING C27 H272 no N 75 . 19888 3BF 76 . SING C27 H271 no N 76 . 19888 3BF 77 . SING N26 H26 no N 77 . 19888 3BF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19888 _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 'Thiazotropsin B' 'natural abundance' . . 2 $entity_3BF . . 2 . . mM . . . . 19888 1 2 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' 'natural abundance' . . 1 $5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' . . 2 . . mM . . . . 19888 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 19888 _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 19888 1 pH 7.4 . pH 19888 1 pressure 1 . atm 19888 1 'ionic strength' 0.05 . M 19888 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19888 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19888 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19888 1 processing 19888 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19888 _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 . . 19888 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19888 2 'data analysis' 19888 2 'peak picking' 19888 2 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 19888 _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 . . 19888 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19888 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19888 _Software.ID 4 _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' . . 19888 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19888 4 refinement 19888 4 'structure solution' 19888 4 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 19888 _Software.ID 5 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 19888 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19888 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 19888 _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 19888 _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 . . . 19888 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 19888 _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 . . . . . . . . . . . . . . . . 19888 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19888 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19888 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 19888 _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 . . . . . . . . . 19888 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 19888 _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' . . . 19888 1 2 '2D 1H-1H COSY' . . . 19888 1 3 '2D 1H-1H NOESY' . . . 19888 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 5.795 . . . . . . A 1 DC H1' . 19888 1 2 . 1 1 1 1 DC H2' H 1 1.926 . . . . . . A 1 DC H2' . 19888 1 3 . 1 1 1 1 DC H3' H 1 4.745 . . . . . . A 1 DC H3' . 19888 1 4 . 1 1 1 1 DC H4' H 1 4.103 . . . . . . A 1 DC H4' . 19888 1 5 . 1 1 1 1 DC H5 H 1 5.951 . . . . . . A 1 DC H5 . 19888 1 6 . 1 1 1 1 DC H5' H 1 3.755 . . . . . . A 1 DC H5' . 19888 1 7 . 1 1 1 1 DC H6 H 1 7.660 . . . . . . A 1 DC H6 . 19888 1 8 . 1 1 2 2 DG H1 H 1 12.950 . . . . . . A 2 DG H1 . 19888 1 9 . 1 1 2 2 DG H1' H 1 5.624 . . . . . . A 2 DG H1' . 19888 1 10 . 1 1 2 2 DG H2' H 1 2.769 . . . . . . A 2 DG H2' . 19888 1 11 . 1 1 2 2 DG H3' H 1 5.063 . . . . . . A 2 DG H3' . 19888 1 12 . 1 1 2 2 DG H4' H 1 4.366 . . . . . . A 2 DG H4' . 19888 1 13 . 1 1 2 2 DG H5' H 1 4.012 . . . . . . A 2 DG H5' . 19888 1 14 . 1 1 2 2 DG H8 H 1 8.008 . . . . . . A 2 DG H8 . 19888 1 15 . 1 1 3 3 DA H1' H 1 6.093 . . . . . . A 3 DA H1' . 19888 1 16 . 1 1 3 3 DA H2 H 1 7.937 . . . . . . A 3 DA H2 . 19888 1 17 . 1 1 3 3 DA H2' H 1 2.684 . . . . . . A 3 DA H2' . 19888 1 18 . 1 1 3 3 DA H3' H 1 5.094 . . . . . . A 3 DA H3' . 19888 1 19 . 1 1 3 3 DA H4' H 1 4.465 . . . . . . A 3 DA H4' . 19888 1 20 . 1 1 3 3 DA H5' H 1 4.231 . . . . . . A 3 DA H5' . 19888 1 21 . 1 1 3 3 DA H8 H 1 8.312 . . . . . . A 3 DA H8 . 19888 1 22 . 1 1 4 4 DC H1' H 1 5.909 . . . . . . A 4 DC H1' . 19888 1 23 . 1 1 4 4 DC H2' H 1 1.893 . . . . . . A 4 DC H2' . 19888 1 24 . 1 1 4 4 DC H3' H 1 4.944 . . . . . . A 4 DC H3' . 19888 1 25 . 1 1 4 4 DC H4' H 1 4.187 . . . . . . A 4 DC H4' . 19888 1 26 . 1 1 4 4 DC H5 H 1 5.322 . . . . . . A 4 DC H5 . 19888 1 27 . 1 1 4 4 DC H5' H 1 4.190 . . . . . . A 4 DC H5' . 19888 1 28 . 1 1 4 4 DC H6 H 1 7.387 . . . . . . A 4 DC H6 . 19888 1 29 . 1 1 4 4 DC H41 H 1 7.725 . . . . . . A 4 DC H41 . 19888 1 30 . 1 1 4 4 DC H42 H 1 6.119 . . . . . . A 4 DC H42 . 19888 1 31 . 1 1 5 5 DG H1 H 1 13.200 . . . . . . A 5 DG H1 . 19888 1 32 . 1 1 5 5 DG H1' H 1 5.390 . . . . . . A 5 DG H1' . 19888 1 33 . 1 1 5 5 DG H2' H 1 2.458 . . . . . . A 5 DG H2' . 19888 1 34 . 1 1 5 5 DG H3' H 1 4.677 . . . . . . A 5 DG H3' . 19888 1 35 . 1 1 5 5 DG H4' H 1 2.247 . . . . . . A 5 DG H4' . 19888 1 36 . 1 1 5 5 DG H5' H 1 3.847 . . . . . . A 5 DG H5' . 19888 1 37 . 1 1 5 5 DG H8 H 1 7.920 . . . . . . A 5 DG H8 . 19888 1 38 . 1 1 5 5 DG H21 H 1 8.022 . . . . . . A 5 DG H21 . 19888 1 39 . 1 1 5 5 DG H22 H 1 8.497 . . . . . . A 5 DG H22 . 19888 1 40 . 1 1 6 6 DC H1' H 1 5.469 . . . . . . A 6 DC H1' . 19888 1 41 . 1 1 6 6 DC H2' H 1 1.555 . . . . . . A 6 DC H2' . 19888 1 42 . 1 1 6 6 DC H3' H 1 4.642 . . . . . . A 6 DC H3' . 19888 1 43 . 1 1 6 6 DC H4' H 1 2.214 . . . . . . A 6 DC H4' . 19888 1 44 . 1 1 6 6 DC H5 H 1 5.659 . . . . . . A 6 DC H5 . 19888 1 45 . 1 1 6 6 DC H5' H 1 3.810 . . . . . . A 6 DC H5' . 19888 1 46 . 1 1 6 6 DC H6 H 1 7.065 . . . . . . A 6 DC H6 . 19888 1 47 . 1 1 6 6 DC H41 H 1 8.465 . . . . . . A 6 DC H41 . 19888 1 48 . 1 1 6 6 DC H42 H 1 6.295 . . . . . . A 6 DC H42 . 19888 1 49 . 1 1 7 7 DG H1 H 1 13.360 . . . . . . A 7 DG H1 . 19888 1 50 . 1 1 7 7 DG H1' H 1 5.304 . . . . . . A 7 DG H1' . 19888 1 51 . 1 1 7 7 DG H2' H 1 2.180 . . . . . . A 7 DG H2' . 19888 1 52 . 1 1 7 7 DG H3' H 1 4.688 . . . . . . A 7 DG H3' . 19888 1 53 . 1 1 7 7 DG H4' H 1 3.845 . . . . . . A 7 DG H4' . 19888 1 54 . 1 1 7 7 DG H5' H 1 3.502 . . . . . . A 7 DG H5' . 19888 1 55 . 1 1 7 7 DG H8 H 1 7.847 . . . . . . A 7 DG H8 . 19888 1 56 . 1 1 7 7 DG H21 H 1 8.031 . . . . . . A 7 DG H21 . 19888 1 57 . 1 1 7 7 DG H22 H 1 8.499 . . . . . . A 7 DG H22 . 19888 1 58 . 1 1 8 8 DT H1' H 1 5.528 . . . . . . A 8 DT H1' . 19888 1 59 . 1 1 8 8 DT H2' H 1 1.721 . . . . . . A 8 DT H2' . 19888 1 60 . 1 1 8 8 DT H3 H 1 13.900 . . . . . . A 8 DT H3 . 19888 1 61 . 1 1 8 8 DT H3' H 1 4.579 . . . . . . A 8 DT H3' . 19888 1 62 . 1 1 8 8 DT H4' H 1 2.262 . . . . . . A 8 DT H4' . 19888 1 63 . 1 1 8 8 DT H5' H 1 3.886 . . . . . . A 8 DT H5' . 19888 1 64 . 1 1 8 8 DT H6 H 1 6.931 . . . . . . A 8 DT H6 . 19888 1 65 . 1 1 8 8 DT H71 H 1 1.678 . . . . . . A 8 DT H71 . 19888 1 66 . 1 1 8 8 DT H72 H 1 1.678 . . . . . . A 8 DT H72 . 19888 1 67 . 1 1 8 8 DT H73 H 1 1.678 . . . . . . A 8 DT H73 . 19888 1 68 . 1 1 9 9 DC H1' H 1 5.676 . . . . . . A 9 DC H1' . 19888 1 69 . 1 1 9 9 DC H2' H 1 2.165 . . . . . . A 9 DC H2' . 19888 1 70 . 1 1 9 9 DC H3' H 1 4.899 . . . . . . A 9 DC H3' . 19888 1 71 . 1 1 9 9 DC H4' H 1 4.174 . . . . . . A 9 DC H4' . 19888 1 72 . 1 1 9 9 DC H5 H 1 5.726 . . . . . . A 9 DC H5 . 19888 1 73 . 1 1 9 9 DC H5' H 1 4.021 . . . . . . A 9 DC H5' . 19888 1 74 . 1 1 9 9 DC H6 H 1 7.459 . . . . . . A 9 DC H6 . 19888 1 75 . 1 1 9 9 DC H41 H 1 8.808 . . . . . . A 9 DC H41 . 19888 1 76 . 1 1 9 9 DC H42 H 1 6.962 . . . . . . A 9 DC H42 . 19888 1 77 . 1 1 10 10 DG H1' H 1 6.223 . . . . . . A 10 DG H1' . 19888 1 78 . 1 1 10 10 DG H2' H 1 2.439 . . . . . . A 10 DG H2' . 19888 1 79 . 1 1 10 10 DG H3' H 1 5.064 . . . . . . A 10 DG H3' . 19888 1 80 . 1 1 10 10 DG H4' H 1 4.136 . . . . . . A 10 DG H4' . 19888 1 81 . 1 1 10 10 DG H5' H 1 4.136 . . . . . . A 10 DG H5' . 19888 1 82 . 1 1 10 10 DG H8 H 1 8.006 . . . . . . A 10 DG H8 . 19888 1 stop_ save_