data_30336 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30336 _Entry.Title ; NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA Sequence ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-25 _Entry.Accession_date 2017-08-25 _Entry.Last_release_date 2017-08-29 _Entry.Original_release_date 2017-08-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 N. Harika N. K. . . 30336 2 M. Germann M. W. . . 30336 3 W. Wilson W. D. . . 30336 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30336 'Small molecule' . 30336 'heterocyclic diamidine' . 30336 'minor groove binder' . 30336 'mixed base pair recogniition' . 30336 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30336 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 140 30336 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 . . 2018-01-25 . original BMRB . 30336 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6AST 'BMRB Entry Tracking System' 30336 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30336 _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 ; NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA Sequence ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Harika N. K. . . 30336 1 2 M. Markus M. W. . . 30336 1 3 W. Wilson W. D. . . 30336 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30336 _Assembly.ID 1 _Assembly.Name ; DNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3'), DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3') ; _Assembly.BMRB_code . _Assembly.Number_of_components . _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 entity_1 1 $entity_1 A A yes . . . . . . 30336 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30336 1 3 entity_3 3 $entity_BVV C B yes . . . . . . 30336 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30336 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCAAGATAG ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2748.838 _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 . DC . 30336 1 2 . DC . 30336 1 3 . DA . 30336 1 4 . DA . 30336 1 5 . DG . 30336 1 6 . DA . 30336 1 7 . DT . 30336 1 8 . DA . 30336 1 9 . DG . 30336 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 30336 1 . DC 2 2 30336 1 . DA 3 3 30336 1 . DA 4 4 30336 1 . DG 5 5 30336 1 . DA 6 6 30336 1 . DT 7 7 30336 1 . DA 8 8 30336 1 . DG 9 9 30336 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30336 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTATCTTGG ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2721.796 _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 . DC . 30336 2 2 . DT . 30336 2 3 . DA . 30336 2 4 . DT . 30336 2 5 . DC . 30336 2 6 . DT . 30336 2 7 . DT . 30336 2 8 . DG . 30336 2 9 . DG . 30336 2 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 30336 2 . DT 2 2 30336 2 . DA 3 3 30336 2 . DT 4 4 30336 2 . DC 5 5 30336 2 . DT 6 6 30336 2 . DT 7 7 30336 2 . DG 8 8 30336 2 . DG 9 9 30336 2 stop_ save_ save_entity_BVV _Entity.Sf_category entity _Entity.Sf_framecode entity_BVV _Entity.Entry_ID 30336 _Entity.ID 3 _Entity.BMRB_code BVV _Entity.Name entity_BVV _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 BVV _Entity.Nonpolymer_comp_label $chem_comp_BVV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 387.438 _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 ; amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium ; BMRB 30336 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium ; BMRB 30336 3 BVV 'Three letter code' 30336 3 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 BVV $chem_comp_BVV 30336 3 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 30336 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30336 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30336 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 30336 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30336 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30336 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BVV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BVV _Chem_comp.Entry_ID 30336 _Chem_comp.ID BVV _Chem_comp.Provenance PDB _Chem_comp.Name ; amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BVV _Chem_comp.PDB_code BVV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-08-28 _Chem_comp.Modified_date 2017-08-28 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BVV _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H19N7O/c22-18(23)13-3-1-12(2-4-13)11-29-17-10-9-16-21(27-17)28-20(26-16)15-7-5-14(6-8-15)19(24)25/h1-10H,11H2,(H3,22,23)(H3,24,25)(H,26,27,28)/p+2 ; _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 . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H21 N7 O' _Chem_comp.Formula_weight 387.438 _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 6AST _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C21H19N7O/c22-18(23)13-3-1-12(2-4-13)11-29-17-10-9-16-21(27-17)28-20(26-16)15-7-5-14(6-8-15)19(24)25/h1-10H,11H2,(H3,22,23)(H3,24,25)(H,26,27,28)/p+2 ; InChI InChI 1.03 30336 BVV NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1 SMILES CACTVS 3.385 30336 BVV NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1 SMILES_CANONICAL CACTVS 3.385 30336 BVV UDAHUTJVVAQSQI-UHFFFAOYSA-P InChIKey InChI 1.03 30336 BVV c1cc(ccc1/C(N)=[NH2+])COc2nc3c(cc2)nc(n3)c4ccc(cc4)\C(=[NH2+])N SMILES ACDLabs 12.01 30336 BVV c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N SMILES 'OpenEye OEToolkits' 2.0.6 30336 BVV c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30336 BVV 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 ; [[4-[[2-[4-[azaniumylidene(azanyl)methyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-5-yl]oxymethyl]phenyl]-azanyl-methylidene]azanium ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30336 BVV ; amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium ; 'SYSTEMATIC NAME' ACDLabs 12.01 30336 BVV 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 32.878 . 41.043 . 39.971 . -6.574 -0.718 1.151 1 . 30336 BVV C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 31.846 . 40.290 . 39.376 . -5.199 -0.609 1.154 2 . 30336 BVV C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 33.497 . 39.003 . 38.150 . -5.197 -0.429 -1.239 3 . 30336 BVV C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 34.532 . 39.728 . 38.758 . -6.571 -0.543 -1.256 4 . 30336 BVV C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 34.226 . 40.767 . 39.658 . -7.271 -0.688 -0.058 5 . 30336 BVV C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 35.273 . 41.524 . 40.210 . -8.745 -0.811 -0.068 6 . 30336 BVV N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 35.285 . 41.891 . 41.470 . -9.362 -1.511 0.882 7 . 30336 BVV N2 N2 N2 N2 . N . . N 1 . . . 1 no no . . . . 36.271 . 41.958 . 39.477 . -9.456 -0.221 -1.027 8 . 30336 BVV N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 29.077 . 37.739 . 35.947 . -0.443 0.345 0.028 9 . 30336 BVV O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 29.777 . 39.036 . 37.803 . -2.647 1.039 0.080 10 . 30336 BVV C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 32.157 . 39.283 . 38.446 . -4.511 -0.464 -0.038 11 . 30336 BVV C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 31.093 . 38.485 . 37.726 . -3.009 -0.339 -0.027 12 . 30336 BVV C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 28.784 . 38.592 . 36.945 . -1.322 1.328 0.103 13 . 30336 BVV C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 27.481 . 39.064 . 37.176 . -0.913 2.656 0.207 14 . 30336 BVV C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 26.430 . 38.644 . 36.336 . 0.423 2.954 0.231 15 . 30336 BVV C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 28.043 . 37.383 . 35.166 . 0.860 0.581 0.047 16 . 30336 BVV C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 26.732 . 37.765 . 35.274 . 1.342 1.899 0.150 17 . 30336 BVV C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 26.869 . 36.455 . 33.618 . 3.074 0.587 0.049 18 . 30336 BVV C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 26.588 . 35.575 . 32.488 . 4.478 0.125 0.013 19 . 30336 BVV N5 N5 N5 N4 . N . . N 0 . . . 1 yes no . . . . 28.134 . 36.569 . 34.096 . 1.974 -0.228 -0.015 20 . 30336 BVV C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 27.453 . 34.492 . 32.282 . 5.520 1.052 0.086 21 . 30336 BVV C18 C18 C18 C17 . C . . N 0 . . . 1 yes no . . . . 27.291 . 33.624 . 31.206 . 6.828 0.622 0.053 22 . 30336 BVV C20 C20 C20 C18 . C . . N 0 . . . 1 yes no . . . . 26.220 . 33.814 . 30.316 . 7.112 -0.741 -0.053 23 . 30336 BVV C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 25.334 . 34.904 . 30.507 . 6.070 -1.668 -0.126 24 . 30336 BVV C17 C17 C17 C20 . C . . N 0 . . . 1 yes no . . . . 25.530 . 35.781 . 31.589 . 4.762 -1.238 -0.087 25 . 30336 BVV C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 26.034 . 32.861 . 29.300 . 8.516 -1.203 -0.094 26 . 30336 BVV N6 N6 N6 N5 . N . . N 1 . . . 1 no no . . . . 27.045 . 32.270 . 28.682 . 9.460 -0.418 -0.611 27 . 30336 BVV N7 N7 N7 N6 . N . . N 0 . . . 1 no no . . . . 24.842 . 32.349 . 29.066 . 8.837 -2.403 0.386 28 . 30336 BVV N4 N4 N4 N7 . N . . N 0 . . . 1 yes no . . . . 25.985 . 37.171 . 34.258 . 2.694 1.837 0.146 29 . 30336 BVV H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 32.637 . 41.832 . 40.667 . -7.110 -0.830 2.082 30 . 30336 BVV H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 30.816 . 40.487 . 39.635 . -4.658 -0.636 2.088 31 . 30336 BVV H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 33.736 . 38.220 . 37.446 . -4.654 -0.316 -2.166 32 . 30336 BVV H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 35.562 . 39.490 . 38.536 . -7.106 -0.515 -2.194 33 . 30336 BVV H6 H6 H6 H5 . H . . N 0 . . . 1 no no . . . . 34.531 . 41.632 . 42.073 . -8.845 -1.941 1.580 34 . 30336 BVV H5 H5 H5 H6 . H . . N 0 . . . 1 no no . . . . 36.048 . 42.430 . 41.827 . -10.329 -1.592 0.875 35 . 30336 BVV H8 H8 H8 H7 . H . . N 0 . . . 1 no no . . . . 36.980 . 42.532 . 39.887 . -9.007 0.290 -1.719 36 . 30336 BVV H10 H10 H10 H8 . H . . N 0 . . . 1 no no . . . . 31.068 . 37.476 . 38.163 . -2.604 -0.750 -0.951 37 . 30336 BVV H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 31.375 . 38.418 . 36.665 . -2.605 -0.888 0.823 38 . 30336 BVV H11 H11 H11 H10 . H . . N 0 . . . 1 no no . . . . 27.286 . 39.744 . 37.992 . -1.647 3.446 0.267 39 . 30336 BVV H12 H12 H12 H11 . H . . N 0 . . . 1 no no . . . . 25.419 . 38.986 . 36.501 . 0.760 3.977 0.311 40 . 30336 BVV H13 H13 H13 H12 . H . . N 0 . . . 1 no no . . . . 28.960 . 36.139 . 33.731 . 1.978 -1.195 -0.090 41 . 30336 BVV H14 H14 H14 H13 . H . . N 0 . . . 1 no no . . . . 28.265 . 34.327 . 32.975 . 5.301 2.106 0.167 42 . 30336 BVV H16 H16 H16 H14 . H . . N 0 . . . 1 no no . . . . 27.984 . 32.809 . 31.056 . 7.634 1.339 0.110 43 . 30336 BVV H17 H17 H17 H15 . H . . N 0 . . . 1 no no . . . . 24.512 . 35.060 . 29.824 . 6.290 -2.722 -0.208 44 . 30336 BVV H15 H15 H15 H16 . H . . N 0 . . . 1 no no . . . . 24.862 . 36.618 . 31.729 . 3.957 -1.955 -0.143 45 . 30336 BVV H18 H18 H18 H17 . H . . N 0 . . . 1 no no . . . . 27.986 . 32.497 . 28.933 . 9.226 0.456 -0.961 46 . 30336 BVV H21 H21 H21 H18 . H . . N 0 . . . 1 no no . . . . 24.057 . 32.638 . 29.614 . 8.150 -2.974 0.763 47 . 30336 BVV H20 H20 H20 H19 . H . . N 0 . . . 1 no no . . . . 24.723 . 31.672 . 28.340 . 9.758 -2.706 0.359 48 . 30336 BVV H7 H7 H7 H21 . H . . N 0 . . . 1 no no . . . . 36.323 . 41.715 . 38.508 . -10.422 -0.301 -1.034 49 . 30336 BVV H19 H19 H19 H22 . H . . N 0 . . . 1 no no . . . . 26.868 . 31.597 . 27.964 . 10.381 -0.721 -0.638 50 . 30336 BVV stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N6 C21 no N 1 . 30336 BVV 2 . SING N7 C21 no N 2 . 30336 BVV 3 . SING C21 C20 no N 3 . 30336 BVV 4 . DOUB C20 C19 yes N 4 . 30336 BVV 5 . SING C20 C18 yes N 5 . 30336 BVV 6 . SING C19 C17 yes N 6 . 30336 BVV 7 . DOUB C18 C16 yes N 7 . 30336 BVV 8 . DOUB C17 C15 yes N 8 . 30336 BVV 9 . SING C16 C15 yes N 9 . 30336 BVV 10 . SING C15 C14 no N 10 . 30336 BVV 11 . SING C14 N5 yes N 11 . 30336 BVV 12 . DOUB C14 N4 yes N 12 . 30336 BVV 13 . SING N5 C12 yes N 13 . 30336 BVV 14 . SING N4 C13 yes N 14 . 30336 BVV 15 . DOUB C12 C13 yes N 15 . 30336 BVV 16 . SING C12 N3 yes N 16 . 30336 BVV 17 . SING C13 C11 yes N 17 . 30336 BVV 18 . DOUB N3 C9 yes N 18 . 30336 BVV 19 . DOUB C11 C10 yes N 19 . 30336 BVV 20 . SING C9 C10 yes N 20 . 30336 BVV 21 . SING C9 O1 no N 21 . 30336 BVV 22 . SING C8 O1 no N 22 . 30336 BVV 23 . SING C8 C7 no N 23 . 30336 BVV 24 . DOUB C3 C7 yes N 24 . 30336 BVV 25 . SING C3 C4 yes N 25 . 30336 BVV 26 . SING C7 C2 yes N 26 . 30336 BVV 27 . DOUB C4 C5 yes N 27 . 30336 BVV 28 . DOUB C2 C1 yes N 28 . 30336 BVV 29 . DOUB N2 C6 no N 29 . 30336 BVV 30 . SING C5 C1 yes N 30 . 30336 BVV 31 . SING C5 C6 no N 31 . 30336 BVV 32 . SING C6 N1 no N 32 . 30336 BVV 33 . SING C1 H1 no N 33 . 30336 BVV 34 . SING C2 H2 no N 34 . 30336 BVV 35 . SING C3 H3 no N 35 . 30336 BVV 36 . SING C4 H4 no N 36 . 30336 BVV 37 . SING N1 H6 no N 37 . 30336 BVV 38 . SING N1 H5 no N 38 . 30336 BVV 39 . SING N2 H8 no N 39 . 30336 BVV 40 . SING C8 H10 no N 40 . 30336 BVV 41 . SING C8 H9 no N 41 . 30336 BVV 42 . SING C10 H11 no N 42 . 30336 BVV 43 . SING C11 H12 no N 43 . 30336 BVV 44 . SING N5 H13 no N 44 . 30336 BVV 45 . SING C16 H14 no N 45 . 30336 BVV 46 . SING C18 H16 no N 46 . 30336 BVV 47 . SING C19 H17 no N 47 . 30336 BVV 48 . SING C17 H15 no N 48 . 30336 BVV 49 . SING N6 H18 no N 49 . 30336 BVV 50 . SING N7 H21 no N 50 . 30336 BVV 51 . SING N7 H20 no N 51 . 30336 BVV 52 . SING N2 H7 no N 52 . 30336 BVV 53 . SING N6 H19 no N 53 . 30336 BVV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30336 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM DNA hairpin, 10 mM Tris-d11 buffer, 10 mM sodium chloride, 0.14 mM EDTA, 0.4 mM DSS, 0.8 mM DB2277 molecule, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'DB2277 molecule' 'natural abundance' . . 3 $entity_BVV . . 0.8 . . mM . . . . 30336 1 2 'DNA hairpin' 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 30336 1 3 'DNA hairpin' 'natural abundance' . . 2 $entity_2 . . 0.8 . . mM . . . . 30336 1 4 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 30336 1 5 EDTA 'natural abundance' . . . . . . 0.14 . . mM . . . . 30336 1 6 'Tris-d11 buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 30336 1 7 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30336 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 30336 _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 'ionic strength' 10 . mM 30336 1 pH 6.3 . pH* 30336 1 pressure 1 . atm 30336 1 temperature 285 . K 30336 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30336 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _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' . . 30336 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30336 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30336 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30336 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30336 2 'peak picking' 30336 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30336 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30336 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 30336 _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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30336 1 2 NMR_spectrometer_2 Bruker AvanceIII . 850 . . . 30336 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 30336 _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 NOESY 100MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 2 '2D 1H-1H NOESY 100MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30336 1 3 '2D 1H-1H NOESY 50MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 4 '2D 1H-1H NOESY 50MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30336 1 5 '2D 1H-1H NOESY 300MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 7 '2D 1H-1H NOESY 150MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 8 '1D 31P' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 9 '1H, 31P-correlated 2D' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 10 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30336 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30336 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30336 1 P 31 'phosphoric acid (85%)' phosphorus . . . . ppm 0.000 external direct 1.0 . . . . . 30336 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30336 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY 100MS' . . . 30336 1 2 '2D 1H-1H NOESY 100MS' . . . 30336 1 3 '2D 1H-1H NOESY 50MS' . . . 30336 1 4 '2D 1H-1H NOESY 50MS' . . . 30336 1 5 '2D 1H-1H NOESY 300MS' . . . 30336 1 6 '2D 1H-1H TOCSY' . . . 30336 1 7 '2D 1H-1H NOESY 150MS' . . . 30336 1 8 '1D 31P' . . . 30336 1 9 '1H, 31P-correlated 2D' . . . 30336 1 10 '2D 1H-1H ROESY' . . . 30336 1 11 '2D 1H-13C HSQC' . . . 30336 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.948 0.005 12 1 . . . . A 1 DC H1' . 30336 1 2 . 1 1 1 1 DC H2' H 1 1.939 0.006 10 2 . . . . A 1 DC H2' . 30336 1 3 . 1 1 1 1 DC H2'' H 1 2.451 0.008 10 2 . . . . A 1 DC H2'' . 30336 1 4 . 1 1 1 1 DC H3' H 1 4.626 0.004 10 1 . . . . A 1 DC H3' . 30336 1 5 . 1 1 1 1 DC H4' H 1 4.080 0.002 2 1 . . . . A 1 DC H4' . 30336 1 6 . 1 1 1 1 DC H5 H 1 5.921 0.000 2 1 . . . . A 1 DC H5 . 30336 1 7 . 1 1 1 1 DC H6 H 1 7.693 0.002 12 1 . . . . A 1 DC H6 . 30336 1 8 . 1 1 2 2 DC H1' H 1 5.702 0.002 10 1 . . . . A 2 DC H1' . 30336 1 9 . 1 1 2 2 DC H2' H 1 2.014 0.008 8 2 . . . . A 2 DC H2' . 30336 1 10 . 1 1 2 2 DC H2'' H 1 2.157 0.008 8 2 . . . . A 2 DC H2'' . 30336 1 11 . 1 1 2 2 DC H3' H 1 4.780 0.013 4 1 . . . . A 2 DC H3' . 30336 1 12 . 1 1 2 2 DC H4' H 1 4.079 0.003 4 1 . . . . A 2 DC H4' . 30336 1 13 . 1 1 2 2 DC H5 H 1 5.714 0.010 8 1 . . . . A 2 DC H5 . 30336 1 14 . 1 1 2 2 DC H6 H 1 7.536 0.004 20 1 . . . . A 2 DC H6 . 30336 1 15 . 1 1 3 3 DA H1' H 1 5.791 0.009 14 1 . . . . A 3 DA H1' . 30336 1 16 . 1 1 3 3 DA H2 H 1 7.613 0.003 6 1 . . . . A 3 DA H2 . 30336 1 17 . 1 1 3 3 DA H2' H 1 2.816 0.004 8 2 . . . . A 3 DA H2' . 30336 1 18 . 1 1 3 3 DA H2'' H 1 2.889 0.004 8 2 . . . . A 3 DA H2'' . 30336 1 19 . 1 1 3 3 DA H3' H 1 5.062 0.007 8 1 . . . . A 3 DA H3' . 30336 1 20 . 1 1 3 3 DA H4' H 1 4.412 0.002 4 1 . . . . A 3 DA H4' . 30336 1 21 . 1 1 3 3 DA H8 H 1 8.230 0.008 14 1 . . . . A 3 DA H8 . 30336 1 22 . 1 1 4 4 DA H1' H 1 6.106 0.007 18 1 . . . . A 4 DA H1' . 30336 1 23 . 1 1 4 4 DA H2 H 1 7.709 0.006 8 1 . . . . A 4 DA H2 . 30336 1 24 . 1 1 4 4 DA H2' H 1 2.724 0.003 8 2 . . . . A 4 DA H2' . 30336 1 25 . 1 1 4 4 DA H2'' H 1 2.836 0.005 8 2 . . . . A 4 DA H2'' . 30336 1 26 . 1 1 4 4 DA H3' H 1 5.062 0.006 10 1 . . . . A 4 DA H3' . 30336 1 27 . 1 1 4 4 DA H4' H 1 4.514 0.001 10 1 . . . . A 4 DA H4' . 30336 1 28 . 1 1 4 4 DA H8 H 1 8.172 0.008 24 1 . . . . A 4 DA H8 . 30336 1 29 . 1 1 5 5 DG H1' H 1 5.170 0.007 14 1 . . . . A 5 DG H1' . 30336 1 30 . 1 1 5 5 DG H2' H 1 2.189 0.004 8 2 . . . . A 5 DG H2' . 30336 1 31 . 1 1 5 5 DG H2'' H 1 2.381 0.003 8 2 . . . . A 5 DG H2'' . 30336 1 32 . 1 1 5 5 DG H3' H 1 4.679 0.007 8 1 . . . . A 5 DG H3' . 30336 1 33 . 1 1 5 5 DG H8 H 1 7.338 0.005 17 1 . . . . A 5 DG H8 . 30336 1 34 . 1 1 6 6 DA H1' H 1 5.661 0.005 16 1 . . . . A 6 DA H1' . 30336 1 35 . 1 1 6 6 DA H2 H 1 8.328 0.003 7 1 . . . . A 6 DA H2 . 30336 1 36 . 1 1 6 6 DA H2' H 1 2.007 0.005 8 2 . . . . A 6 DA H2' . 30336 1 37 . 1 1 6 6 DA H2'' H 1 2.039 0.010 8 2 . . . . A 6 DA H2'' . 30336 1 38 . 1 1 6 6 DA H3' H 1 4.564 0.004 8 1 . . . . A 6 DA H3' . 30336 1 39 . 1 1 6 6 DA H4' H 1 3.991 0.000 2 1 . . . . A 6 DA H4' . 30336 1 40 . 1 1 6 6 DA H5' H 1 3.630 0.003 4 2 . . . . A 6 DA H5' . 30336 1 41 . 1 1 6 6 DA H5'' H 1 3.468 0.023 6 2 . . . . A 6 DA H5'' . 30336 1 42 . 1 1 6 6 DA H8 H 1 7.628 0.004 19 1 . . . . A 6 DA H8 . 30336 1 43 . 1 1 7 7 DT H1' H 1 5.660 0.007 16 1 . . . . A 7 DT H1' . 30336 1 44 . 1 1 7 7 DT H2' H 1 1.959 0.007 8 2 . . . . A 7 DT H2' . 30336 1 45 . 1 1 7 7 DT H2'' H 1 2.618 0.003 8 2 . . . . A 7 DT H2'' . 30336 1 46 . 1 1 7 7 DT H3' H 1 4.558 0.002 14 1 . . . . A 7 DT H3' . 30336 1 47 . 1 1 7 7 DT H4' H 1 3.683 0.000 2 1 . . . . A 7 DT H4' . 30336 1 48 . 1 1 7 7 DT H6 H 1 6.739 0.004 18 1 . . . . A 7 DT H6 . 30336 1 49 . 1 1 7 7 DT H71 H 1 0.919 0.003 8 1 . . . . A 7 DT H71 . 30336 1 50 . 1 1 7 7 DT H72 H 1 0.919 0.003 8 1 . . . . A 7 DT H72 . 30336 1 51 . 1 1 7 7 DT H73 H 1 0.919 0.003 8 1 . . . . A 7 DT H73 . 30336 1 52 . 1 1 8 8 DA H1' H 1 6.039 0.011 14 1 . . . . A 8 DA H1' . 30336 1 53 . 1 1 8 8 DA H2 H 1 7.565 0.000 2 1 . . . . A 8 DA H2 . 30336 1 54 . 1 1 8 8 DA H2' H 1 2.565 0.007 8 2 . . . . A 8 DA H2' . 30336 1 55 . 1 1 8 8 DA H2'' H 1 2.818 0.002 8 2 . . . . A 8 DA H2'' . 30336 1 56 . 1 1 8 8 DA H3' H 1 5.028 0.006 6 1 . . . . A 8 DA H3' . 30336 1 57 . 1 1 8 8 DA H4' H 1 4.361 0.005 4 1 . . . . A 8 DA H4' . 30336 1 58 . 1 1 8 8 DA H8 H 1 8.005 0.002 10 1 . . . . A 8 DA H8 . 30336 1 59 . 1 1 9 9 DG H1' H 1 5.862 0.006 10 1 . . . . A 9 DG H1' . 30336 1 60 . 1 1 9 9 DG H2' H 1 2.128 0.017 6 2 . . . . A 9 DG H2' . 30336 1 61 . 1 1 9 9 DG H2'' H 1 2.434 0.008 8 2 . . . . A 9 DG H2'' . 30336 1 62 . 1 1 9 9 DG H3' H 1 5.011 0.010 2 1 . . . . A 9 DG H3' . 30336 1 63 . 1 1 9 9 DG H4' H 1 4.429 0.000 2 1 . . . . A 9 DG H4' . 30336 1 64 . 1 1 9 9 DG H8 H 1 7.589 0.007 12 1 . . . . A 9 DG H8 . 30336 1 65 . 2 2 1 1 DC H1' H 1 5.844 0.006 12 1 . . . . B 10 DC H1' . 30336 1 66 . 2 2 1 1 DC H2' H 1 2.128 0.007 8 2 . . . . B 10 DC H2' . 30336 1 67 . 2 2 1 1 DC H2'' H 1 2.461 0.012 8 2 . . . . B 10 DC H2'' . 30336 1 68 . 2 2 1 1 DC H3' H 1 4.797 0.003 4 1 . . . . B 10 DC H3' . 30336 1 69 . 2 2 1 1 DC H5 H 1 5.830 0.000 2 1 . . . . B 10 DC H5 . 30336 1 70 . 2 2 1 1 DC H6 H 1 7.691 0.003 12 1 . . . . B 10 DC H6 . 30336 1 71 . 2 2 2 2 DT H1' H 1 5.629 0.005 12 1 . . . . B 11 DT H1' . 30336 1 72 . 2 2 2 2 DT H2' H 1 2.219 0.010 8 2 . . . . B 11 DT H2' . 30336 1 73 . 2 2 2 2 DT H2'' H 1 2.545 0.001 8 2 . . . . B 11 DT H2'' . 30336 1 74 . 2 2 2 2 DT H3' H 1 4.695 0.017 6 1 . . . . B 11 DT H3' . 30336 1 75 . 2 2 2 2 DT H6 H 1 7.499 0.003 14 1 . . . . B 11 DT H6 . 30336 1 76 . 2 2 2 2 DT H71 H 1 1.683 0.003 8 1 . . . . B 11 DT H71 . 30336 1 77 . 2 2 2 2 DT H72 H 1 1.683 0.003 8 1 . . . . B 11 DT H72 . 30336 1 78 . 2 2 2 2 DT H73 H 1 1.683 0.003 8 1 . . . . B 11 DT H73 . 30336 1 79 . 2 2 3 3 DA H1' H 1 6.462 0.003 14 1 . . . . B 12 DA H1' . 30336 1 80 . 2 2 3 3 DA H2 H 1 7.495 0.008 8 1 . . . . B 12 DA H2 . 30336 1 81 . 2 2 3 3 DA H2' H 1 2.795 0.001 8 2 . . . . B 12 DA H2' . 30336 1 82 . 2 2 3 3 DA H2'' H 1 3.075 0.000 6 2 . . . . B 12 DA H2'' . 30336 1 83 . 2 2 3 3 DA H3' H 1 5.096 0.007 10 1 . . . . B 12 DA H3' . 30336 1 84 . 2 2 3 3 DA H4' H 1 4.500 0.008 4 1 . . . . B 12 DA H4' . 30336 1 85 . 2 2 3 3 DA H8 H 1 8.521 0.001 18 1 . . . . B 12 DA H8 . 30336 1 86 . 2 2 4 4 DT H1' H 1 5.763 0.009 12 1 . . . . B 13 DT H1' . 30336 1 87 . 2 2 4 4 DT H2' H 1 2.090 0.008 8 2 . . . . B 13 DT H2' . 30336 1 88 . 2 2 4 4 DT H2'' H 1 2.415 0.006 10 2 . . . . B 13 DT H2'' . 30336 1 89 . 2 2 4 4 DT H3' H 1 4.829 0.003 4 1 . . . . B 13 DT H3' . 30336 1 90 . 2 2 4 4 DT H4' H 1 4.219 0.000 2 1 . . . . B 13 DT H4' . 30336 1 91 . 2 2 4 4 DT H6 H 1 7.147 0.004 17 1 . . . . B 13 DT H6 . 30336 1 92 . 2 2 4 4 DT H71 H 1 1.566 0.003 10 1 . . . . B 13 DT H71 . 30336 1 93 . 2 2 4 4 DT H72 H 1 1.566 0.003 10 1 . . . . B 13 DT H72 . 30336 1 94 . 2 2 4 4 DT H73 H 1 1.566 0.003 10 1 . . . . B 13 DT H73 . 30336 1 95 . 2 2 5 5 DC H1' H 1 5.301 0.006 21 1 . . . . B 14 DC H1' . 30336 1 96 . 2 2 5 5 DC H2' H 1 1.809 0.005 10 2 . . . . B 14 DC H2' . 30336 1 97 . 2 2 5 5 DC H2'' H 1 2.113 0.014 10 2 . . . . B 14 DC H2'' . 30336 1 98 . 2 2 5 5 DC H3' H 1 4.530 0.003 16 1 . . . . B 14 DC H3' . 30336 1 99 . 2 2 5 5 DC H4' H 1 2.942 0.008 3 1 . . . . B 14 DC H4' . 30336 1 100 . 2 2 5 5 DC H5 H 1 5.491 0.004 14 1 . . . . B 14 DC H5 . 30336 1 101 . 2 2 5 5 DC H5' H 1 3.569 0.003 6 2 . . . . B 14 DC H5' . 30336 1 102 . 2 2 5 5 DC H5'' H 1 2.942 0.009 2 2 . . . . B 14 DC H5'' . 30336 1 103 . 2 2 5 5 DC H6 H 1 7.447 0.005 20 1 . . . . B 14 DC H6 . 30336 1 104 . 2 2 6 6 DT H1' H 1 5.587 0.003 12 1 . . . . B 15 DT H1' . 30336 1 105 . 2 2 6 6 DT H2' H 1 1.799 0.002 8 2 . . . . B 15 DT H2' . 30336 1 106 . 2 2 6 6 DT H2'' H 1 2.267 0.003 8 2 . . . . B 15 DT H2'' . 30336 1 107 . 2 2 6 6 DT H3' H 1 4.452 0.003 12 1 . . . . B 15 DT H3' . 30336 1 108 . 2 2 6 6 DT H4' H 1 3.984 0.006 4 1 . . . . B 15 DT H4' . 30336 1 109 . 2 2 6 6 DT H6 H 1 7.060 0.003 22 1 . . . . B 15 DT H6 . 30336 1 110 . 2 2 6 6 DT H71 H 1 1.438 0.003 10 1 . . . . B 15 DT H71 . 30336 1 111 . 2 2 6 6 DT H72 H 1 1.438 0.003 10 1 . . . . B 15 DT H72 . 30336 1 112 . 2 2 6 6 DT H73 H 1 1.438 0.003 10 1 . . . . B 15 DT H73 . 30336 1 113 . 2 2 7 7 DT H1' H 1 5.812 0.003 10 1 . . . . B 16 DT H1' . 30336 1 114 . 2 2 7 7 DT H2' H 1 1.795 0.007 6 2 . . . . B 16 DT H2' . 30336 1 115 . 2 2 7 7 DT H2'' H 1 2.260 0.011 8 2 . . . . B 16 DT H2'' . 30336 1 116 . 2 2 7 7 DT H3' H 1 4.615 0.005 12 1 . . . . B 16 DT H3' . 30336 1 117 . 2 2 7 7 DT H4' H 1 3.975 0.000 2 1 . . . . B 16 DT H4' . 30336 1 118 . 2 2 7 7 DT H6 H 1 6.985 0.006 16 1 . . . . B 16 DT H6 . 30336 1 119 . 2 2 7 7 DT H71 H 1 1.551 0.006 10 1 . . . . B 16 DT H71 . 30336 1 120 . 2 2 7 7 DT H72 H 1 1.551 0.006 10 1 . . . . B 16 DT H72 . 30336 1 121 . 2 2 7 7 DT H73 H 1 1.551 0.006 10 1 . . . . B 16 DT H73 . 30336 1 122 . 2 2 8 8 DG H1' H 1 5.484 0.003 8 1 . . . . B 17 DG H1' . 30336 1 123 . 2 2 8 8 DG H2' H 1 2.643 0.004 8 2 . . . . B 17 DG H2' . 30336 1 124 . 2 2 8 8 DG H2'' H 1 2.672 0.006 8 2 . . . . B 17 DG H2'' . 30336 1 125 . 2 2 8 8 DG H3' H 1 4.960 0.001 4 1 . . . . B 17 DG H3' . 30336 1 126 . 2 2 8 8 DG H8 H 1 7.866 0.007 12 1 . . . . B 17 DG H8 . 30336 1 127 . 2 2 9 9 DG H1' H 1 6.219 0.002 10 1 . . . . B 18 DG H1' . 30336 1 128 . 2 2 9 9 DG H2' H 1 2.374 0.005 6 2 . . . . B 18 DG H2' . 30336 1 129 . 2 2 9 9 DG H2'' H 1 2.560 0.006 6 2 . . . . B 18 DG H2'' . 30336 1 130 . 2 2 9 9 DG H3' H 1 4.669 0.003 8 1 . . . . B 18 DG H3' . 30336 1 131 . 2 2 9 9 DG H4' H 1 4.265 0.004 4 1 . . . . B 18 DG H4' . 30336 1 132 . 2 2 9 9 DG H8 H 1 7.858 0.006 16 1 . . . . B 18 DG H8 . 30336 1 133 . 3 3 1 1 BVV H1 H 1 8.206 0.003 10 1 . . . . B 101 BVV H1 . 30336 1 134 . 3 3 1 1 BVV H2 H 1 7.956 0.003 18 1 . . . . B 101 BVV H2 . 30336 1 135 . 3 3 1 1 BVV H11 H 1 7.278 0.003 8 1 . . . . B 101 BVV H11 . 30336 1 136 . 3 3 1 1 BVV H12 H 1 8.273 0.000 2 1 . . . . B 101 BVV H12 . 30336 1 137 . 3 3 1 1 BVV H15 H 1 8.411 0.016 22 1 . . . . B 101 BVV H15 . 30336 1 138 . 3 3 1 1 BVV H17 H 1 8.203 0.006 18 1 . . . . B 101 BVV H17 . 30336 1 139 . 3 3 1 1 BVV H9 H 1 5.859 0.012 6 1 . . . . B 101 BVV H9 . 30336 1 140 . 3 3 1 1 BVV H10 H 1 5.859 0.012 6 1 . . . . B 101 BVV H10 . 30336 1 stop_ save_