data_19695 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19695 _Entry.Title ; NMR studies of N2-guanine adducts derived from the tumorigen dibenzo[a,l]pyrene in DNA: Impact of adduct stereochemistry, size, and local DNA structure on solution conformations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-20 _Entry.Accession_date 2013-12-20 _Entry.Last_release_date 2014-03-31 _Entry.Original_release_date 2014-03-31 _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 Fabian Rodriguez . A. . 19695 2 Zhi Liu . . . 19695 3 Chin Lin . H. . 19695 4 Shuang Ding . . . 19695 5 Yuqin Cai . . . 19695 6 Alexander Kolbanovskiy . . . 19695 7 Marina Kolbanovskiy . . . 19695 8 Shantu Amin . . . 19695 9 Suse Broyde . . . 19695 10 Nicholas Geacintov . E. . 19695 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' . 19695 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 14S(-)-trans-anti-DB[a,l]P-N2-dG . 19695 DNA . 19695 'DNA adduct' . 19695 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19695 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 151 19695 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 . . 2014-03-31 2013-12-20 original author . 19695 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19696 'N2-guanine adducts derived from the tumorigen dibenzo[a,l]pyrene in DNA (2)' 19695 PDB 2miv 'BMRB Entry Tracking System' 19695 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19695 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24617538 _Citation.Full_citation . _Citation.Title ; Nuclear Magnetic Resonance Studies of an N(2)-Guanine Adduct Derived from the Tumorigen Dibenzo[a,l]pyrene in DNA: Impact of Adduct Stereochemistry, Size, and Local DNA Sequence on Solution Conformations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 53 _Citation.Journal_issue 11 _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 1827 _Citation.Page_last 1841 _Citation.Year 2014 _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 Fabian Rodriguez . A. . 19695 1 2 Zhi Liu . . . 19695 1 3 Chin Lin . H. . 19695 1 4 Shuang Ding . . . 19695 1 5 Yuqin Cai . . . 19695 1 6 Alexander Kolbanovskiy . . . 19695 1 7 Marina Kolbanovskiy . . . 19695 1 8 Shantu Amin . . . 19695 1 9 Suse Broyde . . . 19695 1 10 Nicholas Geacintov . E. . 19695 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19695 _Assembly.ID 1 _Assembly.Name 'N2-guanine adducts derived from the tumorigen dibenzo[a,l]pyrene in DNA' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'DNA (5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3')' 1 $DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') A . yes native no no . . . 19695 1 2 'DNA (5'-D(*GP*GP*TP*AP*GP*GP*AP*TP*GP*G)-3')' 2 $DNA_(5'-D(*GP*GP*TP*AP*GP*GP*AP*TP*GP*G)-3') B . yes native no no . . . 19695 1 3 (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol 3 $entity_2QL C . yes native no no . . . 19695 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') _Entity.Entry_ID 19695 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') _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 CCATCGCTACC _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3254.165 _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 . 19695 1 2 . DC . 19695 1 3 . DA . 19695 1 4 . DT . 19695 1 5 . DC . 19695 1 6 . DG . 19695 1 7 . DC . 19695 1 8 . DT . 19695 1 9 . DA . 19695 1 10 . DC . 19695 1 11 . DC . 19695 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 19695 1 . DC 2 2 19695 1 . DA 3 3 19695 1 . DT 4 4 19695 1 . DC 5 5 19695 1 . DG 6 6 19695 1 . DC 7 7 19695 1 . DT 8 8 19695 1 . DA 9 9 19695 1 . DC 10 10 19695 1 . DC 11 11 19695 1 stop_ save_ save_DNA_(5'-D(*GP*GP*TP*AP*GP*GP*AP*TP*GP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*GP*TP*AP*GP*GP*AP*TP*GP*G)-3') _Entity.Entry_ID 19695 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*GP*TP*AP*GP*GP*AP*TP*GP*G)-3') _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 GGTAGGATGG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3165.103 _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 12 DG . 19695 2 2 13 DG . 19695 2 3 14 DT . 19695 2 4 15 DA . 19695 2 5 16 DG . 19695 2 6 17 DG . 19695 2 7 18 DA . 19695 2 8 19 DT . 19695 2 9 20 DG . 19695 2 10 21 DG . 19695 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 . DG 1 1 19695 2 . DG 2 2 19695 2 . DT 3 3 19695 2 . DA 4 4 19695 2 . DG 5 5 19695 2 . DG 6 6 19695 2 . DA 7 7 19695 2 . DT 8 8 19695 2 . DG 9 9 19695 2 . DG 10 10 19695 2 stop_ save_ save_entity_2QL _Entity.Sf_category entity _Entity.Sf_framecode entity_2QL _Entity.Entry_ID 19695 _Entity.ID 3 _Entity.BMRB_code 2QL _Entity.Name (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol _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 2QL _Entity.Nonpolymer_comp_label $chem_comp_2QL _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 354.398 _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 (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol BMRB 19695 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol BMRB 19695 3 2QL 'Three letter code' 19695 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 2QL $chem_comp_2QL 19695 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 19695 _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 $DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19695 1 2 2 $DNA_(5'-D(*GP*GP*TP*AP*GP*GP*AP*TP*GP*G)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19695 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 19695 _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 $DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19695 1 2 2 $DNA_(5'-D(*GP*GP*TP*AP*GP*GP*AP*TP*GP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19695 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2QL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2QL _Chem_comp.Entry_ID 19695 _Chem_comp.ID 2QL _Chem_comp.Provenance PDB _Chem_comp.Name (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 2QL _Chem_comp.PDB_code 2QL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-01-10 _Chem_comp.Modified_date 2014-01-10 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2QL _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C24 H18 O3' _Chem_comp.Formula_weight 354.398 _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 2MIV _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 c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C(C6)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19695 2QL c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)[C@H]([C@@H]([C@@H](C6)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19695 2QL HWQNIRBJKZENJU-CTUHWIOQSA-N InChIKey InChI 1.03 19695 2QL InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1 InChI InChI 1.03 19695 2QL OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O SMILES ACDLabs 12.01 19695 2QL O[C@@H]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.385 19695 2QL O[CH]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[CH](O)[CH]1O SMILES CACTVS 3.385 19695 2QL 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 (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol 'SYSTEMATIC NAME' ACDLabs 12.01 19695 2QL 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 C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 14.205 . 12.835 . 40.409 . -2.314 -1.130 -0.135 1 . 19695 2QL C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 15.411 . 13.507 . 41.107 . -3.726 -0.714 -0.543 2 . 19695 2QL O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 16.630 . 13.264 . 40.399 . -4.614 -1.826 -0.393 3 . 19695 2QL C12 C12 C12 C12 . C . . R 0 . . . 1 no no . . . . 15.132 . 15.020 . 41.241 . -4.165 0.423 0.383 4 . 19695 2QL O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 16.331 . 15.696 . 41.580 . -3.929 0.068 1.746 5 . 19695 2QL C11 C11 C11 C11 . C . . R 0 . . . 1 no no . . . . 14.420 . 15.631 . 40.004 . -3.325 1.642 0.010 6 . 19695 2QL O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 13.103 . 16.026 . 40.381 . -3.704 2.091 -1.292 7 . 19695 2QL C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 14.274 . 14.706 . 38.796 . -1.850 1.324 0.013 8 . 19695 2QL C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 14.426 . 15.258 . 37.521 . -0.995 2.409 0.048 9 . 19695 2QL C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 14.452 . 14.423 . 36.402 . 0.386 2.216 0.053 10 . 19695 2QL C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 14.195 . 13.035 . 36.530 . 0.899 0.900 0.032 11 . 19695 2QL C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 14.775 . 14.998 . 35.160 . 1.255 3.334 0.078 12 . 19695 2QL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 14.872 . 14.198 . 34.018 . 2.593 3.169 0.077 13 . 19695 2QL C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 14.606 . 12.830 . 34.125 . 3.150 1.869 0.046 14 . 19695 2QL C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 14.273 . 12.235 . 35.367 . 2.303 0.737 0.016 15 . 19695 2QL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 14.687 . 12.066 . 32.959 . 4.539 1.695 0.043 16 . 19695 2QL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 14.491 . 10.687 . 33.014 . 5.078 0.428 0.004 17 . 19695 2QL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 14.179 . 10.079 . 34.234 . 4.260 -0.688 -0.035 18 . 19695 2QL C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 14.041 . 10.840 . 35.428 . 2.877 -0.548 -0.030 19 . 19695 2QL C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 13.627 . 10.268 . 36.658 . 1.997 -1.728 -0.051 20 . 19695 2QL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.293 . 8.889 . 36.732 . 2.562 -2.997 -0.178 21 . 19695 2QL C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 12.853 . 8.307 . 37.923 . 1.765 -4.118 -0.137 22 . 19695 2QL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 12.658 . 9.106 . 39.045 . 0.403 -3.979 0.064 23 . 19695 2QL C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 12.925 . 10.481 . 38.972 . -0.170 -2.726 0.165 24 . 19695 2QL C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 13.509 . 11.082 . 37.828 . 0.595 -1.569 0.052 25 . 19695 2QL C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 13.897 . 12.465 . 37.802 . 0.019 -0.210 0.021 26 . 19695 2QL C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 14.060 . 13.313 . 38.957 . -1.360 0.030 -0.023 27 . 19695 2QL H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 13.287 . 13.085 . 40.961 . -2.376 -1.627 0.834 28 . 19695 2QL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 14.351 . 11.745 . 40.414 . -1.941 -1.820 -0.894 29 . 19695 2QL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 15.489 . 13.088 . 42.121 . -3.732 -0.379 -1.580 30 . 19695 2QL HO13 HO13 HO13 HO13 . H . . N 0 . . . 0 no no . . . . 17.350 . 13.688 . 40.851 . -4.377 -2.594 -0.930 31 . 19695 2QL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 14.433 . 15.132 . 42.083 . -5.222 0.639 0.235 32 . 19695 2QL HO12 HO12 HO12 HO12 . H . . N 0 . . . 0 no no . . . . 16.724 . 15.283 . 42.340 . -4.188 0.750 2.381 33 . 19695 2QL H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 14.992 . 16.516 . 39.690 . -3.516 2.440 0.729 34 . 19695 2QL HO11 HO11 HO11 HO11 . H . . N 0 . . . 0 no no . . . . 13.149 . 16.605 . 41.133 . -3.213 2.865 -1.600 35 . 19695 2QL H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 14.523 . 16.327 . 37.402 . -1.398 3.411 0.070 36 . 19695 2QL H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 14.949 . 16.062 . 35.088 . 0.838 4.331 0.097 37 . 19695 2QL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 15.148 . 14.630 . 33.068 . 3.243 4.030 0.096 38 . 19695 2QL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 14.902 . 12.544 . 32.014 . 5.190 2.557 0.074 39 . 19695 2QL H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 14.580 . 10.091 . 32.118 . 6.150 0.303 0.008 40 . 19695 2QL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 14.040 . 9.009 . 34.271 . 4.706 -1.671 -0.065 41 . 19695 2QL H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 13.381 . 8.277 . 35.847 . 3.629 -3.106 -0.310 42 . 19695 2QL H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 12.666 . 7.245 . 37.973 . 2.200 -5.097 -0.263 43 . 19695 2QL H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 12.303 . 8.670 . 39.967 . -0.226 -4.855 0.122 44 . 19695 2QL H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 12.677 . 11.105 . 39.818 . -1.226 -2.709 0.365 45 . 19695 2QL 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 C7 C6 yes N 1 . 19695 2QL 2 . SING C7 C20 yes N 2 . 19695 2QL 3 . SING C6 C5 yes N 3 . 19695 2QL 4 . DOUB C8 C20 yes N 4 . 19695 2QL 5 . SING C8 C9 yes N 5 . 19695 2QL 6 . SING C20 C21 yes N 6 . 19695 2QL 7 . DOUB C5 C22 yes N 7 . 19695 2QL 8 . DOUB C9 C17 yes N 8 . 19695 2QL 9 . SING C21 C22 yes N 9 . 19695 2QL 10 . DOUB C21 C18 yes N 10 . 19695 2QL 11 . SING C22 C23 yes N 11 . 19695 2QL 12 . SING C17 C18 yes N 12 . 19695 2QL 13 . SING C17 C10 yes N 13 . 19695 2QL 14 . SING C18 C19 yes N 14 . 19695 2QL 15 . DOUB C23 C4 yes N 15 . 19695 2QL 16 . SING C23 C24 yes N 16 . 19695 2QL 17 . SING C4 C3 yes N 17 . 19695 2QL 18 . DOUB C10 C16 yes N 18 . 19695 2QL 19 . SING C19 C24 yes N 19 . 19695 2QL 20 . DOUB C19 C15 yes N 20 . 19695 2QL 21 . DOUB C24 C1 yes N 21 . 19695 2QL 22 . DOUB C3 C2 yes N 22 . 19695 2QL 23 . SING C16 C15 yes N 23 . 19695 2QL 24 . SING C16 C11 no N 24 . 19695 2QL 25 . SING C15 C14 no N 25 . 19695 2QL 26 . SING C1 C2 yes N 26 . 19695 2QL 27 . SING C11 O11 no N 27 . 19695 2QL 28 . SING C11 C12 no N 28 . 19695 2QL 29 . SING O13 C13 no N 29 . 19695 2QL 30 . SING C14 C13 no N 30 . 19695 2QL 31 . SING C13 C12 no N 31 . 19695 2QL 32 . SING C12 O12 no N 32 . 19695 2QL 33 . SING C14 H14 no N 33 . 19695 2QL 34 . SING C14 H15 no N 34 . 19695 2QL 35 . SING C13 H13 no N 35 . 19695 2QL 36 . SING O13 HO13 no N 36 . 19695 2QL 37 . SING C12 H12 no N 37 . 19695 2QL 38 . SING O12 HO12 no N 38 . 19695 2QL 39 . SING C11 H11 no N 39 . 19695 2QL 40 . SING O11 HO11 no N 40 . 19695 2QL 41 . SING C10 H10 no N 41 . 19695 2QL 42 . SING C9 H9 no N 42 . 19695 2QL 43 . SING C8 H8 no N 43 . 19695 2QL 44 . SING C7 H7 no N 44 . 19695 2QL 45 . SING C6 H6 no N 45 . 19695 2QL 46 . SING C5 H5 no N 46 . 19695 2QL 47 . SING C4 H4 no N 47 . 19695 2QL 48 . SING C3 H3 no N 48 . 19695 2QL 49 . SING C2 H2 no N 49 . 19695 2QL 50 . SING C1 H1 no N 50 . 19695 2QL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19695 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'DB[a,l]P covalently bound to 11mer DNA duplex' 'natural abundance' . . 1 $DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') . . 1.5 . . mM . . . . 19695 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19695 1 3 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 19695 1 4 DSS 'natural abundance' . . . . . . 25 . . mM . . . . 19695 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19695 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19695 _Sample.ID 2 _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 'DB[a,l]P covalently bound to 11mer DNA duplex' 'natural abundance' . . 1 $DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') . . 1.5 . . mM . . . . 19695 2 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19695 2 3 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 19695 2 4 DSS 'natural abundance' . . . . . . 25 . . mM . . . . 19695 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19695 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19695 2 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 19695 _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 pH 6.8 . pH 19695 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19695 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19695 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19695 1 'data analysis' 19695 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19695 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19695 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19695 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19695 _Software.ID 3 _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' . . 19695 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19695 3 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 19695 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19695 _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 . 500 . . . 19695 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 19695 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19695 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19695 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19695 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19695 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 19695 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19695 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 19695 _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 NOESY' 1 $sample_1 . 19695 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 5.927 . . . . . . A 1 DC H1' . 19695 1 2 . 1 1 1 1 DC H2' H 1 2.476 . . . . . . A 1 DC H2' . 19695 1 3 . 1 1 1 1 DC H2'' H 1 2.050 . . . . . . A 1 DC H2'' . 19695 1 4 . 1 1 1 1 DC H3' H 1 4.636 . . . . . . A 1 DC H3' . 19695 1 5 . 1 1 1 1 DC H4' H 1 4.091 . . . . . . A 1 DC H4' . 19695 1 6 . 1 1 1 1 DC H5 H 1 5.898 . . . . . . A 1 DC H5 . 19695 1 7 . 1 1 1 1 DC H6 H 1 7.723 . . . . . . A 1 DC H6 . 19695 1 8 . 1 1 2 2 DC H1' H 1 5.311 . . . . . . A 2 DC H1' . 19695 1 9 . 1 1 2 2 DC H2' H 1 2.369 . . . . . . A 2 DC H2' . 19695 1 10 . 1 1 2 2 DC H2'' H 1 2.142 . . . . . . A 2 DC H2'' . 19695 1 11 . 1 1 2 2 DC H3' H 1 4.638 . . . . . . A 2 DC H3' . 19695 1 12 . 1 1 2 2 DC H5 H 1 5.654 . . . . . . A 2 DC H5 . 19695 1 13 . 1 1 2 2 DC H6 H 1 7.564 . . . . . . A 2 DC H6 . 19695 1 14 . 1 1 3 3 DA H1' H 1 6.233 . . . . . . A 3 DA H1' . 19695 1 15 . 1 1 3 3 DA H2 H 1 7.686 . . . . . . A 3 DA H2 . 19695 1 16 . 1 1 3 3 DA H2' H 1 2.871 . . . . . . A 3 DA H2' . 19695 1 17 . 1 1 3 3 DA H2'' H 1 2.693 . . . . . . A 3 DA H2'' . 19695 1 18 . 1 1 3 3 DA H3' H 1 5.012 . . . . . . A 3 DA H3' . 19695 1 19 . 1 1 3 3 DA H4' H 1 4.420 . . . . . . A 3 DA H4' . 19695 1 20 . 1 1 3 3 DA H8 H 1 8.293 . . . . . . A 3 DA H8 . 19695 1 21 . 1 1 4 4 DT H1' H 1 5.835 . . . . . . A 4 DT H1' . 19695 1 22 . 1 1 4 4 DT H2' H 1 2.240 . . . . . . A 4 DT H2' . 19695 1 23 . 1 1 4 4 DT H2'' H 1 1.762 . . . . . . A 4 DT H2'' . 19695 1 24 . 1 1 4 4 DT H6 H 1 6.983 . . . . . . A 4 DT H6 . 19695 1 25 . 1 1 4 4 DT H71 H 1 1.155 . . . . . . A 4 DT H7 . 19695 1 26 . 1 1 4 4 DT H72 H 1 1.155 . . . . . . A 4 DT H7 . 19695 1 27 . 1 1 4 4 DT H73 H 1 1.155 . . . . . . A 4 DT H7 . 19695 1 28 . 1 1 5 5 DC H1' H 1 5.674 . . . . . . A 5 DC H1' . 19695 1 29 . 1 1 5 5 DC H2' H 1 2.030 . . . . . . A 5 DC H2' . 19695 1 30 . 1 1 5 5 DC H2'' H 1 1.235 . . . . . . A 5 DC H2'' . 19695 1 31 . 1 1 5 5 DC H3' H 1 4.710 . . . . . . A 5 DC H3' . 19695 1 32 . 1 1 5 5 DC H4' H 1 4.068 . . . . . . A 5 DC H4' . 19695 1 33 . 1 1 5 5 DC H5 H 1 5.225 . . . . . . A 5 DC H5 . 19695 1 34 . 1 1 5 5 DC H6 H 1 6.752 . . . . . . A 5 DC H6 . 19695 1 35 . 1 1 6 6 DG H1' H 1 6.595 . . . . . . A 6 DG H1' . 19695 1 36 . 1 1 6 6 DG H2' H 1 2.719 . . . . . . A 6 DG H2' . 19695 1 37 . 1 1 6 6 DG H2'' H 1 3.101 . . . . . . A 6 DG H2'' . 19695 1 38 . 1 1 6 6 DG H3' H 1 5.249 . . . . . . A 6 DG H3' . 19695 1 39 . 1 1 6 6 DG H4' H 1 4.549 . . . . . . A 6 DG H4' . 19695 1 40 . 1 1 6 6 DG H5' H 1 4.204 . . . . . . A 6 DG H5' . 19695 1 41 . 1 1 6 6 DG H8 H 1 8.366 . . . . . . A 6 DG H8 . 19695 1 42 . 1 1 7 7 DC H1' H 1 5.779 . . . . . . A 7 DC H1' . 19695 1 43 . 1 1 7 7 DC H2' H 1 2.591 . . . . . . A 7 DC H2' . 19695 1 44 . 1 1 7 7 DC H2'' H 1 2.406 . . . . . . A 7 DC H2'' . 19695 1 45 . 1 1 7 7 DC H3' H 1 4.617 . . . . . . A 7 DC H3' . 19695 1 46 . 1 1 7 7 DC H4' H 1 4.298 . . . . . . A 7 DC H4' . 19695 1 47 . 1 1 7 7 DC H5 H 1 5.324 . . . . . . A 7 DC H5 . 19695 1 48 . 1 1 7 7 DC H6 H 1 7.444 . . . . . . A 7 DC H6 . 19695 1 49 . 1 1 8 8 DT H1' H 1 5.830 . . . . . . A 8 DT H1' . 19695 1 50 . 1 1 8 8 DT H2' H 1 2.593 . . . . . . A 8 DT H2' . 19695 1 51 . 1 1 8 8 DT H2'' H 1 2.236 . . . . . . A 8 DT H2'' . 19695 1 52 . 1 1 8 8 DT H3' H 1 4.904 . . . . . . A 8 DT H3' . 19695 1 53 . 1 1 8 8 DT H6 H 1 7.574 . . . . . . A 8 DT H6 . 19695 1 54 . 1 1 8 8 DT H71 H 1 1.300 . . . . . . A 8 DT H7 . 19695 1 55 . 1 1 8 8 DT H72 H 1 1.300 . . . . . . A 8 DT H7 . 19695 1 56 . 1 1 8 8 DT H73 H 1 1.300 . . . . . . A 8 DT H7 . 19695 1 57 . 1 1 9 9 DA H1' H 1 6.193 . . . . . . A 9 DA H1' . 19695 1 58 . 1 1 9 9 DA H2 H 1 7.302 . . . . . . A 9 DA H2 . 19695 1 59 . 1 1 9 9 DA H2' H 1 2.839 . . . . . . A 9 DA H2' . 19695 1 60 . 1 1 9 9 DA H2'' H 1 2.642 . . . . . . A 9 DA H2'' . 19695 1 61 . 1 1 9 9 DA H3' H 1 5.016 . . . . . . A 9 DA H3' . 19695 1 62 . 1 1 9 9 DA H4' H 1 4.420 . . . . . . A 9 DA H4' . 19695 1 63 . 1 1 9 9 DA H8 H 1 8.238 . . . . . . A 9 DA H8 . 19695 1 64 . 1 1 10 10 DC H1' H 1 5.900 . . . . . . A 10 DC H1' . 19695 1 65 . 1 1 10 10 DC H2' H 1 2.433 . . . . . . A 10 DC H2' . 19695 1 66 . 1 1 10 10 DC H2'' H 1 2.055 . . . . . . A 10 DC H2'' . 19695 1 67 . 1 1 10 10 DC H3' H 1 4.752 . . . . . . A 10 DC H3' . 19695 1 68 . 1 1 10 10 DC H4' H 1 4.160 . . . . . . A 10 DC H4' . 19695 1 69 . 1 1 10 10 DC H5 H 1 5.293 . . . . . . A 10 DC H5 . 19695 1 70 . 1 1 10 10 DC H6 H 1 7.337 . . . . . . A 10 DC H6 . 19695 1 71 . 1 1 11 11 DC H1' H 1 6.181 . . . . . . A 11 DC H1' . 19695 1 72 . 1 1 11 11 DC H2' H 1 2.226 . . . . . . A 11 DC H2' . 19695 1 73 . 1 1 11 11 DC H2'' H 1 2.228 . . . . . . A 11 DC H2'' . 19695 1 74 . 1 1 11 11 DC H3' H 1 4.515 . . . . . . A 11 DC H3' . 19695 1 75 . 1 1 11 11 DC H4' H 1 4.017 . . . . . . A 11 DC H4' . 19695 1 76 . 1 1 11 11 DC H5 H 1 5.630 . . . . . . A 11 DC H5 . 19695 1 77 . 1 1 11 11 DC H6 H 1 7.577 . . . . . . A 11 DC H6 . 19695 1 78 . 2 2 1 1 DG H1' H 1 5.718 . . . . . . . 12 dG H1' . 19695 1 79 . 2 2 1 1 DG H2' H 1 2.587 . . . . . . . 12 dG H2' . 19695 1 80 . 2 2 1 1 DG H2'' H 1 2.671 . . . . . . . 12 dG H2'' . 19695 1 81 . 2 2 2 2 DG H1' H 1 5.992 . . . . . . . 13 dG H1' . 19695 1 82 . 2 2 2 2 DG H2' H 1 2.601 . . . . . . . 13 dG H2' . 19695 1 83 . 2 2 2 2 DG H2'' H 1 2.757 . . . . . . . 13 dG H2'' . 19695 1 84 . 2 2 2 2 DG H3' H 1 4.930 . . . . . . . 13 dG H3' . 19695 1 85 . 2 2 2 2 DG H4' H 1 4.094 . . . . . . . 13 dG H4' . 19695 1 86 . 2 2 2 2 DG H8 H 1 7.741 . . . . . . . 13 dG H8 . 19695 1 87 . 2 2 3 3 DT H1' H 1 5.767 . . . . . . . 14 dT H1' . 19695 1 88 . 2 2 3 3 DT H2' H 1 2.122 . . . . . . . 14 dT H2' . 19695 1 89 . 2 2 3 3 DT H2'' H 1 2.485 . . . . . . . 14 dT H2'' . 19695 1 90 . 2 2 3 3 DT H4' H 1 4.212 . . . . . . . 14 dT H4' . 19695 1 91 . 2 2 3 3 DT H6 H 1 7.210 . . . . . . . 14 dT H6 . 19695 1 92 . 2 2 3 3 DT H71 H 1 1.328 . . . . . . . 14 dT H7 . 19695 1 93 . 2 2 3 3 DT H72 H 1 1.328 . . . . . . . 14 dT H7 . 19695 1 94 . 2 2 3 3 DT H73 H 1 1.328 . . . . . . . 14 dT H7 . 19695 1 95 . 2 2 4 4 DA H1' H 1 6.129 . . . . . . . 15 dA H1' . 19695 1 96 . 2 2 4 4 DA H2 H 1 7.307 . . . . . . . 15 dA H2 . 19695 1 97 . 2 2 4 4 DA H2' H 1 2.665 . . . . . . . 15 dA H2' . 19695 1 98 . 2 2 4 4 DA H2'' H 1 2.992 . . . . . . . 15 dA H2'' . 19695 1 99 . 2 2 4 4 DA H3' H 1 5.050 . . . . . . . 15 dA H3' . 19695 1 100 . 2 2 4 4 DA H4' H 1 4.421 . . . . . . . 15 dA H4' . 19695 1 101 . 2 2 4 4 DA H8 H 1 8.051 . . . . . . . 15 dA H8 . 19695 1 102 . 2 2 5 5 DG H1' H 1 5.862 . . . . . . . 16 dG H1' . 19695 1 103 . 2 2 5 5 DG H2' H 1 2.546 . . . . . . . 16 dG H2' . 19695 1 104 . 2 2 5 5 DG H2'' H 1 2.674 . . . . . . . 16 dG H2'' . 19695 1 105 . 2 2 5 5 DG H3' H 1 5.039 . . . . . . . 16 dG H3' . 19695 1 106 . 2 2 5 5 DG H4' H 1 4.396 . . . . . . . 16 dG H4' . 19695 1 107 . 2 2 5 5 DG H8 H 1 7.373 . . . . . . . 16 dG H8 . 19695 1 108 . 2 2 6 6 DG H1' H 1 5.238 . . . . . . . 17 dG H1' . 19695 1 109 . 2 2 6 6 DG H2' H 1 2.592 . . . . . . . 17 dG H2' . 19695 1 110 . 2 2 6 6 DG H2'' H 1 2.654 . . . . . . . 17 dG H2'' . 19695 1 111 . 2 2 6 6 DG H3' H 1 4.977 . . . . . . . 17 dG H3' . 19695 1 112 . 2 2 6 6 DG H8 H 1 7.830 . . . . . . . 17 dG H8 . 19695 1 113 . 2 2 7 7 DA H1' H 1 6.221 . . . . . . . 18 dA H1' . 19695 1 114 . 2 2 7 7 DA H2' H 1 2.671 . . . . . . . 18 dA H2' . 19695 1 115 . 2 2 7 7 DA H2'' H 1 2.898 . . . . . . . 18 dA H2'' . 19695 1 116 . 2 2 7 7 DA H3' H 1 5.072 . . . . . . . 18 dA H3' . 19695 1 117 . 2 2 7 7 DA H4' H 1 4.512 . . . . . . . 18 dA H4' . 19695 1 118 . 2 2 7 7 DA H8 H 1 8.251 . . . . . . . 18 dA H8 . 19695 1 119 . 2 2 8 8 DT H1' H 1 5.577 . . . . . . . 19 dT H1' . 19695 1 120 . 2 2 8 8 DT H2' H 1 1.753 . . . . . . . 19 dT H2' . 19695 1 121 . 2 2 8 8 DT H2'' H 1 2.132 . . . . . . . 19 dT H2'' . 19695 1 122 . 2 2 8 8 DT H3' H 1 4.947 . . . . . . . 19 dT H3' . 19695 1 123 . 2 2 8 8 DT H4' H 1 4.313 . . . . . . . 19 dT H4' . 19695 1 124 . 2 2 8 8 DT H6 H 1 7.009 . . . . . . . 19 dT H6 . 19695 1 125 . 2 2 8 8 DT H71 H 1 1.387 . . . . . . . 19 dT H7 . 19695 1 126 . 2 2 8 8 DT H72 H 1 1.387 . . . . . . . 19 dT H7 . 19695 1 127 . 2 2 8 8 DT H73 H 1 1.387 . . . . . . . 19 dT H7 . 19695 1 128 . 2 2 9 9 DG H1' H 1 5.577 . . . . . . . 20 dG H1' . 19695 1 129 . 2 2 9 9 DG H2' H 1 2.617 . . . . . . . 20 dG H2' . 19695 1 130 . 2 2 9 9 DG H2'' H 1 2.657 . . . . . . . 20 dG H2'' . 19695 1 131 . 2 2 9 9 DG H8 H 1 7.779 . . . . . . . 20 dG H8 . 19695 1 132 . 2 2 10 10 DG H1' H 1 6.115 . . . . . . . 21 dG H1' . 19695 1 133 . 2 2 10 10 DG H2' H 1 2.332 . . . . . . . 21 dG H2' . 19695 1 134 . 2 2 10 10 DG H2'' H 1 2.490 . . . . . . . 21 dG H2'' . 19695 1 135 . 2 2 10 10 DG H3' H 1 4.624 . . . . . . . 21 dG H3' . 19695 1 136 . 2 2 10 10 DG H4' H 1 4.192 . . . . . . . 21 dG H4' . 19695 1 137 . 2 2 10 10 DG H8 H 1 7.774 . . . . . . . 21 dG H8 . 19695 1 138 . 3 3 1 1 2QL H1 H 1 7.676 . . . . . . A 101 2QL H1 . 19695 1 139 . 3 3 1 1 2QL H10 H 1 8.093 . . . . . . A 101 2QL H10 . 19695 1 140 . 3 3 1 1 2QL H11 H 1 5.101 . . . . . . A 101 2QL H11 . 19695 1 141 . 3 3 1 1 2QL H12 H 1 4.623 . . . . . . A 101 2QL H12 . 19695 1 142 . 3 3 1 1 2QL H13 H 1 4.547 . . . . . . A 101 2QL H13 . 19695 1 143 . 3 3 1 1 2QL H14 H 1 6.321 . . . . . . A 101 2QL H14 . 19695 1 144 . 3 3 1 1 2QL H2 H 1 7.064 . . . . . . A 101 2QL H2 . 19695 1 145 . 3 3 1 1 2QL H3 H 1 7.204 . . . . . . A 101 2QL H3 . 19695 1 146 . 3 3 1 1 2QL H4 H 1 8.200 . . . . . . A 101 2QL H4 . 19695 1 147 . 3 3 1 1 2QL H5 H 1 8.066 . . . . . . A 101 2QL H5 . 19695 1 148 . 3 3 1 1 2QL H6 H 1 6.988 . . . . . . A 101 2QL H6 . 19695 1 149 . 3 3 1 1 2QL H7 H 1 6.071 . . . . . . A 101 2QL H7 . 19695 1 150 . 3 3 1 1 2QL H8 H 1 6.515 . . . . . . A 101 2QL H8 . 19695 1 151 . 3 3 1 1 2QL H9 H 1 7.498 . . . . . . A 101 2QL H9 . 19695 1 stop_ save_