data_30577 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30577 _Entry.Title ; NMR structure of the 2:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-24 _Entry.Accession_date 2019-02-24 _Entry.Last_release_date 2019-05-02 _Entry.Original_release_date 2019-05-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30577 stop_ 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 C. Lin C. . . . 30577 2 W. Liu W. . . . 30577 3 D. Yang D. . . . 30577 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BMVC . 30577 DNA . 30577 'G-quadruplex DNA' . 30577 'drug-DNA complex' . 30577 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30577 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 253 30577 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 . . 2019-10-18 . original BMRB . 30577 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6O2L . 30577 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30577 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structures of the c-MYC Promoter G-quadruplex bound to a carbazole derivative: Insights into small molecule conformational switch for optimal G4-binding ; _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 W. Liu W. . . . 30577 1 2 C. Lin C. . . . 30577 1 3 G. Wu G. . . . 30577 1 4 T. Chang T. C. . . 30577 1 5 D. Yang D. . . . 30577 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30577 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-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 . . . . . . 30577 1 2 'entity_2, 1' 2 $entity_BO6 B A no . . . . . . 30577 1 3 'entity_2, 2' 2 $entity_BO6 C A no . . . . . . 30577 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30577 _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 ; TGAGGGTGGGTAGGGTGGGT AA ; _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 22 _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 7008.510 _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 . DT . 30577 1 2 . DG . 30577 1 3 . DA . 30577 1 4 . DG . 30577 1 5 . DG . 30577 1 6 . DG . 30577 1 7 . DT . 30577 1 8 . DG . 30577 1 9 . DG . 30577 1 10 . DG . 30577 1 11 . DT . 30577 1 12 . DA . 30577 1 13 . DG . 30577 1 14 . DG . 30577 1 15 . DG . 30577 1 16 . DT . 30577 1 17 . DG . 30577 1 18 . DG . 30577 1 19 . DG . 30577 1 20 . DT . 30577 1 21 . DA . 30577 1 22 . DA . 30577 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 . DT 1 1 30577 1 . DG 2 2 30577 1 . DA 3 3 30577 1 . DG 4 4 30577 1 . DG 5 5 30577 1 . DG 6 6 30577 1 . DT 7 7 30577 1 . DG 8 8 30577 1 . DG 9 9 30577 1 . DG 10 10 30577 1 . DT 11 11 30577 1 . DA 12 12 30577 1 . DG 13 13 30577 1 . DG 14 14 30577 1 . DG 15 15 30577 1 . DT 16 16 30577 1 . DG 17 17 30577 1 . DG 18 18 30577 1 . DG 19 19 30577 1 . DT 20 20 30577 1 . DA 21 21 30577 1 . DA 22 22 30577 1 stop_ save_ save_entity_BO6 _Entity.Sf_category entity _Entity.Sf_framecode entity_BO6 _Entity.Entry_ID 30577 _Entity.ID 2 _Entity.BMRB_code BO6 _Entity.Name entity_BO6 _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 BO6 _Entity.Nonpolymer_comp_label $chem_comp_BO6 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 403.518 _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 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole BMRB 30577 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole BMRB 30577 2 BO6 'Three letter code' 30577 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BO6 $chem_comp_BO6 30577 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30577 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30577 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 30577 _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' . . . . . . . . . . . . . . . . 30577 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BO6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BO6 _Chem_comp.Entry_ID 30577 _Chem_comp.ID BO6 _Chem_comp.Provenance PDB _Chem_comp.Name 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BO6 _Chem_comp.PDB_code BO6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-02-25 _Chem_comp.Modified_date 2019-02-25 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BO6 _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C28H24N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h3-20H,1-2H3/q+1/p+1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C28 H25 N3' _Chem_comp.Formula_weight 403.518 _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 6JJ0 _Chem_comp.Processing_site PDBJ _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 C[n+]1ccc(C=Cc2ccc3[nH]c4ccc(C=Cc5cc[n+](C)cc5)cc4c3c2)cc1 SMILES CACTVS 3.385 30577 BO6 C[n+]1ccc(\C=C\c2ccc3[nH]c4ccc(/C=C/c5cc[n+](C)cc5)cc4c3c2)cc1 SMILES_CANONICAL CACTVS 3.385 30577 BO6 C[n+]1ccc(cc1)/C=C/c2cc3c4c([nH]c3cc2)ccc(c4)/C=C/c5cc[n+](cc5)C SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30577 BO6 C[n+]1ccc(cc1)C=Cc2ccc3c(c2)c4cc(ccc4[nH]3)C=Cc5cc[n+](cc5)C SMILES 'OpenEye OEToolkits' 2.0.6 30577 BO6 ; InChI=1S/C28H24N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h3-20H,1-2H3/q+1/p+1 ; InChI InChI 1.03 30577 BO6 LXYNXOVLEQWDLL-UHFFFAOYSA-O InChIKey InChI 1.03 30577 BO6 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3,6-bis[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9~{H}-carbazole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30577 BO6 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 C17 C17 C17 C1 . C . . N 0 . . . 1 yes no . . . . 13.842 . -7.448 . -6.154 . 6.031 2.061 -0.003 1 . 30577 BO6 C18 C18 C18 C2 . C . . N 0 . . . 1 yes no . . . . 14.813 . -6.491 . -6.433 . 7.022 3.019 -0.001 2 . 30577 BO6 N19 N19 N19 N1 . N . . N 1 . . . 1 yes no . . . . 14.493 . -5.376 . -7.206 . 8.297 2.677 -0.001 3 . 30577 BO6 C31 C31 C31 C3 . C . . N 0 . . . 1 no no . . . . 15.525 . -4.356 . -7.503 . 9.314 3.731 0.001 4 . 30577 BO6 C20 C20 C20 C4 . C . . N 0 . . . 1 yes no . . . . 13.197 . -5.223 . -7.699 . 8.684 1.415 -0.002 5 . 30577 BO6 C21 C21 C21 C5 . C . . N 0 . . . 1 yes no . . . . 12.228 . -6.181 . -7.420 . 7.762 0.391 -0.004 6 . 30577 BO6 C16 C16 C16 C6 . C . . N 0 . . . 1 yes no . . . . 12.536 . -7.303 . -6.646 . 6.396 0.707 0.002 7 . 30577 BO6 C15 C15 C15 C7 . C . . N 0 . . . 1 no no . . . . 11.591 . -8.276 . -6.342 . 5.373 -0.353 0.000 8 . 30577 BO6 C14 C14 C14 C8 . C . . N 0 . . . 1 no no . . . . 11.932 . -9.753 . -6.120 . 4.070 -0.028 0.005 9 . 30577 BO6 C7 C7 C7 C9 . C . . N 0 . . . 1 yes no . . . . 11.111 . -10.630 . -5.417 . 3.047 -1.088 0.004 10 . 30577 BO6 C6 C6 C6 C10 . C . . N 0 . . . 1 yes no . . . . 9.796 . -10.793 . -5.830 . 1.693 -0.753 0.004 11 . 30577 BO6 C8 C8 C8 C11 . C . . N 0 . . . 1 yes no . . . . 11.551 . -11.342 . -4.325 . 3.432 -2.435 -0.002 12 . 30577 BO6 C9 C9 C9 C12 . C . . N 0 . . . 1 yes no . . . . 10.678 . -12.195 . -3.672 . 2.493 -3.425 -0.005 13 . 30577 BO6 C2 C2 C2 C13 . C . . N 0 . . . 1 yes no . . . . 9.415 . -12.324 . -4.102 . 1.135 -3.109 -0.000 14 . 30577 BO6 N1 N1 N1 N2 . N . . N 0 . . . 1 yes no . . . . 8.405 . -13.064 . -3.653 . 0.000 -3.897 -0.002 15 . 30577 BO6 C3 C3 C3 C14 . C . . N 0 . . . 1 yes no . . . . 8.977 . -11.629 . -5.172 . 0.738 -1.762 0.002 16 . 30577 BO6 C4 C4 C4 C15 . C . . N 0 . . . 1 yes no . . . . 7.700 . -11.949 . -5.371 . -0.738 -1.762 0.001 17 . 30577 BO6 C10 C10 C10 C16 . C . . N 0 . . . 1 yes no . . . . 6.816 . -11.539 . -6.296 . -1.693 -0.753 0.001 18 . 30577 BO6 C5 C5 C5 C17 . C . . N 0 . . . 1 yes no . . . . 7.345 . -12.842 . -4.425 . -1.135 -3.109 0.004 19 . 30577 BO6 C13 C13 C13 C18 . C . . N 0 . . . 1 yes no . . . . 6.102 . -13.340 . -4.387 . -2.493 -3.425 0.004 20 . 30577 BO6 C12 C12 C12 C19 . C . . N 0 . . . 1 yes no . . . . 5.164 . -12.941 . -5.323 . -3.432 -2.435 -0.001 21 . 30577 BO6 C11 C11 C11 C20 . C . . N 0 . . . 1 yes no . . . . 5.517 . -12.031 . -6.290 . -3.047 -1.088 -0.001 22 . 30577 BO6 C22 C22 C22 C21 . C . . N 0 . . . 1 no no . . . . 4.616 . -11.595 . -7.255 . -4.070 -0.028 -0.000 23 . 30577 BO6 C23 C23 C23 C22 . C . . N 0 . . . 1 no no . . . . 4.449 . -10.122 . -7.651 . -5.373 -0.353 -0.002 24 . 30577 BO6 C24 C24 C24 C23 . C . . N 0 . . . 1 yes no . . . . 3.349 . -9.631 . -8.347 . -6.396 0.707 -0.001 25 . 30577 BO6 C25 C25 C25 C24 . C . . N 0 . . . 1 yes no . . . . 2.081 . -10.163 . -8.070 . -7.762 0.391 -0.003 26 . 30577 BO6 C26 C26 C26 C25 . C . . N 0 . . . 1 yes no . . . . 0.956 . -9.697 . -8.744 . -8.684 1.415 -0.003 27 . 30577 BO6 N27 N27 N27 N3 . N . . N 1 . . . 1 yes no . . . . 1.083 . -8.693 . -9.704 . -8.297 2.677 -0.001 28 . 30577 BO6 C30 C30 C30 C26 . C . . N 0 . . . 1 no no . . . . -0.114 . -8.196 . -10.421 . -9.314 3.731 -0.001 29 . 30577 BO6 C28 C28 C28 C27 . C . . N 0 . . . 1 yes no . . . . 2.339 . -8.158 . -9.986 . -7.022 3.019 0.000 30 . 30577 BO6 C29 C29 C29 C28 . C . . N 0 . . . 1 yes no . . . . 3.463 . -8.625 . -9.311 . -6.031 2.061 0.006 31 . 30577 BO6 H17 H17 H17 H1 . H . . N 0 . . . 1 no no . . . . 14.096 . -8.309 . -5.554 . 4.990 2.349 -0.003 32 . 30577 BO6 H18 H18 H18 H2 . H . . N 0 . . . 1 no no . . . . 15.816 . -6.612 . -6.050 . 6.752 4.065 0.000 33 . 30577 BO6 H9N H9N H9N H3 . H . . N 0 . . . 1 no no . . . . 16.476 . -4.648 . -7.033 . 9.566 3.991 1.029 34 . 30577 BO6 H9O H9O H9O H4 . H . . N 0 . . . 1 no no . . . . 15.663 . -4.280 . -8.592 . 10.207 3.375 -0.513 35 . 30577 BO6 H31 H31 H31 H5 . H . . N 0 . . . 1 no no . . . . 15.203 . -3.382 . -7.105 . 8.927 4.611 -0.511 36 . 30577 BO6 H20 H20 H20 H6 . H . . N 0 . . . 1 no no . . . . 12.946 . -4.360 . -8.298 . 9.739 1.182 -0.006 37 . 30577 BO6 H21 H21 H21 H7 . H . . N 0 . . . 1 no no . . . . 11.227 . -6.056 . -7.806 . 8.086 -0.639 -0.005 38 . 30577 BO6 H2 H2 H2 H9 . H . . N 0 . . . 1 no no . . . . 10.558 . -7.974 . -6.257 . 5.671 -1.391 -0.005 39 . 30577 BO6 H3 H3 H3 H11 . H . . N 0 . . . 1 no no . . . . 12.856 . -10.133 . -6.530 . 3.772 1.010 0.011 40 . 30577 BO6 H6 H6 H6 H12 . H . . N 0 . . . 1 no no . . . . 9.430 . -10.244 . -6.685 . 1.390 0.284 0.005 41 . 30577 BO6 H8 H8 H8 H13 . H . . N 0 . . . 1 no no . . . . 12.569 . -11.236 . -3.980 . 4.481 -2.692 -0.006 42 . 30577 BO6 H9 H9 H9 H14 . H . . N 0 . . . 1 no no . . . . 11.015 . -12.758 . -2.814 . 2.803 -4.459 -0.010 43 . 30577 BO6 H1 H1 H1 H15 . H . . N 0 . . . 1 no no . . . . 8.437 . -13.683 . -2.868 . 0.000 -4.867 -0.007 44 . 30577 BO6 H10 H10 H10 H16 . H . . N 0 . . . 1 no no . . . . 7.117 . -10.824 . -7.047 . -1.390 0.284 0.003 45 . 30577 BO6 H13 H13 H13 H17 . H . . N 0 . . . 1 no no . . . . 5.831 . -14.055 . -3.624 . -2.803 -4.459 0.007 46 . 30577 BO6 H12 H12 H12 H18 . H . . N 0 . . . 1 no no . . . . 4.162 . -13.342 . -5.294 . -4.481 -2.692 -0.002 47 . 30577 BO6 H22 H22 H22 H19 . H . . N 0 . . . 1 no no . . . . 4.002 . -12.331 . -7.752 . -3.772 1.010 0.001 48 . 30577 BO6 H23 H23 H23 H21 . H . . N 0 . . . 1 no no . . . . 5.229 . -9.428 . -7.374 . -5.671 -1.391 -0.003 49 . 30577 BO6 H25 H25 H25 H23 . H . . N 0 . . . 1 no no . . . . 1.977 . -10.941 . -7.328 . -8.086 -0.639 -0.005 50 . 30577 BO6 H26 H26 H26 H24 . H . . N 0 . . . 1 no no . . . . -0.016 . -10.113 . -8.524 . -9.739 1.182 -0.004 51 . 30577 BO6 H30 H30 H30 H25 . H . . N 0 . . . 1 no no . . . . -1.005 . -8.734 . -10.065 . -9.567 3.992 1.027 52 . 30577 BO6 H9L H9L H9L H26 . H . . N 0 . . . 1 no no . . . . -0.235 . -7.120 . -10.229 . -8.926 4.611 -0.514 53 . 30577 BO6 H9M H9M H9M H27 . H . . N 0 . . . 1 no no . . . . 0.009 . -8.365 . -11.501 . -10.207 3.375 -0.516 54 . 30577 BO6 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 2.440 . -7.381 . -10.729 . -6.752 4.065 0.001 55 . 30577 BO6 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 4.433 . -8.206 . -9.534 . -4.990 2.349 0.008 56 . 30577 BO6 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C30 N27 no N 1 . 30577 BO6 2 . DOUB C28 N27 yes N 2 . 30577 BO6 3 . SING C28 C29 yes N 3 . 30577 BO6 4 . SING N27 C26 yes N 4 . 30577 BO6 5 . DOUB C29 C24 yes N 5 . 30577 BO6 6 . DOUB C26 C25 yes N 6 . 30577 BO6 7 . SING C24 C25 yes N 7 . 30577 BO6 8 . SING C24 C23 no N 8 . 30577 BO6 9 . DOUB C20 C21 yes N 9 . 30577 BO6 10 . SING C20 N19 yes N 10 . 30577 BO6 11 . DOUB C23 C22 no E 11 . 30577 BO6 12 . SING C31 N19 no N 12 . 30577 BO6 13 . SING C21 C16 yes N 13 . 30577 BO6 14 . SING C22 C11 no N 14 . 30577 BO6 15 . DOUB N19 C18 yes N 15 . 30577 BO6 16 . SING C16 C15 no N 16 . 30577 BO6 17 . DOUB C16 C17 yes N 17 . 30577 BO6 18 . SING C18 C17 yes N 18 . 30577 BO6 19 . DOUB C15 C14 no E 19 . 30577 BO6 20 . DOUB C10 C11 yes N 20 . 30577 BO6 21 . SING C10 C4 yes N 21 . 30577 BO6 22 . SING C11 C12 yes N 22 . 30577 BO6 23 . SING C14 C7 no N 23 . 30577 BO6 24 . DOUB C6 C7 yes N 24 . 30577 BO6 25 . SING C6 C3 yes N 25 . 30577 BO6 26 . SING C7 C8 yes N 26 . 30577 BO6 27 . SING C4 C3 yes N 27 . 30577 BO6 28 . DOUB C4 C5 yes N 28 . 30577 BO6 29 . DOUB C12 C13 yes N 29 . 30577 BO6 30 . DOUB C3 C2 yes N 30 . 30577 BO6 31 . SING C5 C13 yes N 31 . 30577 BO6 32 . SING C5 N1 yes N 32 . 30577 BO6 33 . DOUB C8 C9 yes N 33 . 30577 BO6 34 . SING C2 C9 yes N 34 . 30577 BO6 35 . SING C2 N1 yes N 35 . 30577 BO6 36 . SING C17 H17 no N 36 . 30577 BO6 37 . SING C18 H18 no N 37 . 30577 BO6 38 . SING C31 H9N no N 38 . 30577 BO6 39 . SING C31 H9O no N 39 . 30577 BO6 40 . SING C31 H31 no N 40 . 30577 BO6 41 . SING C20 H20 no N 41 . 30577 BO6 42 . SING C21 H21 no N 42 . 30577 BO6 43 . SING C15 H2 no N 43 . 30577 BO6 44 . SING C14 H3 no N 44 . 30577 BO6 45 . SING C6 H6 no N 45 . 30577 BO6 46 . SING C8 H8 no N 46 . 30577 BO6 47 . SING C9 H9 no N 47 . 30577 BO6 48 . SING N1 H1 no N 48 . 30577 BO6 49 . SING C10 H10 no N 49 . 30577 BO6 50 . SING C13 H13 no N 50 . 30577 BO6 51 . SING C12 H12 no N 51 . 30577 BO6 52 . SING C22 H22 no N 52 . 30577 BO6 53 . SING C23 H23 no N 53 . 30577 BO6 54 . SING C25 H25 no N 54 . 30577 BO6 55 . SING C26 H26 no N 55 . 30577 BO6 56 . SING C30 H30 no N 56 . 30577 BO6 57 . SING C30 H9L no N 57 . 30577 BO6 58 . SING C30 H9M no N 58 . 30577 BO6 59 . SING C28 H28 no N 59 . 30577 BO6 60 . SING C29 H29 no N 60 . 30577 BO6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30577 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2 mM DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), 3 mM BMVC, 25 mM potassium phosphate, 70 mM potassium chloride, 90% H2O/10% D2O ; _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 "DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 2 . . mM . . . . 30577 1 2 BMVC 'natural abundance' . . . . . . 3 . . mM . . . . 30577 1 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30577 1 4 'potassium chloride' 'natural abundance' . . . . . . 70 . . mM . . . . 30577 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 30577 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 30577 1 pH 7 . pH 30577 1 pressure 1 . atm 30577 1 temperature 298 . K 30577 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30577 _Software.ID 1 _Software.Type . _Software.Name X-PLOR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 30577 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30577 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30577 _Software.ID 2 _Software.Type . _Software.Name InsightII _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 30577 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30577 2 . 'structure calculation' 30577 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30577 _Software.ID 3 _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 . . 30577 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30577 3 . 'peak picking' 30577 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30577 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30577 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 DRX . 600 . . . 30577 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 30577 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30577 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30577 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30577 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 30577 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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' . . . . Hz 1.0 internal direct 1.0 . . . . . 30577 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 30577 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30577 1 2 '2D DQF-COSY' . . . 30577 1 3 '2D 1H-1H TOCSY' . . . 30577 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 DT H1' H 1 5.078 0.003 . . . . . . A 4 DT H1' . 30577 1 2 . 1 1 1 1 DT H2' H 1 1.320 0.003 . . . . . . A 4 DT H2' . 30577 1 3 . 1 1 1 1 DT H2'' H 1 1.594 0.002 . . . . . . A 4 DT H2'' . 30577 1 4 . 1 1 1 1 DT H3' H 1 3.942 0.002 . . . . . . A 4 DT H3' . 30577 1 5 . 1 1 1 1 DT H4' H 1 3.216 0.000 . . . . . . A 4 DT H4' . 30577 1 6 . 1 1 1 1 DT H5' H 1 2.985 0.002 . . . . . . A 4 DT H5' . 30577 1 7 . 1 1 1 1 DT H5'' H 1 3.082 0.002 . . . . . . A 4 DT H5'' . 30577 1 8 . 1 1 1 1 DT H6 H 1 6.309 0.000 . . . . . . A 4 DT H6 . 30577 1 9 . 1 1 1 1 DT H71 H 1 0.988 0.000 . . . . . . A 4 DT H71 . 30577 1 10 . 1 1 1 1 DT H72 H 1 0.988 0.002 . . . . . . A 4 DT H72 . 30577 1 11 . 1 1 1 1 DT H73 H 1 0.988 0.002 . . . . . . A 4 DT H73 . 30577 1 12 . 1 1 2 2 DG H1' H 1 4.958 0.002 . . . . . . A 5 DG H1' . 30577 1 13 . 1 1 2 2 DG H2' H 1 1.736 0.000 . . . . . . A 5 DG H2' . 30577 1 14 . 1 1 2 2 DG H2'' H 1 1.757 0.002 . . . . . . A 5 DG H2'' . 30577 1 15 . 1 1 2 2 DG H3' H 1 4.171 0.001 . . . . . . A 5 DG H3' . 30577 1 16 . 1 1 2 2 DG H4' H 1 3.339 0.001 . . . . . . A 5 DG H4' . 30577 1 17 . 1 1 2 2 DG H5' H 1 3.120 0.000 . . . . . . A 5 DG H5' . 30577 1 18 . 1 1 2 2 DG H5'' H 1 3.120 0.001 . . . . . . A 5 DG H5'' . 30577 1 19 . 1 1 2 2 DG H8 H 1 7.100 0.000 . . . . . . A 5 DG H8 . 30577 1 20 . 1 1 3 3 DA H1' H 1 5.662 0.000 . . . . . . A 6 DA H1' . 30577 1 21 . 1 1 3 3 DA H2 H 1 7.946 0.001 . . . . . . A 6 DA H2 . 30577 1 22 . 1 1 3 3 DA H2' H 1 2.164 0.000 . . . . . . A 6 DA H2' . 30577 1 23 . 1 1 3 3 DA H2'' H 1 2.389 0.001 . . . . . . A 6 DA H2'' . 30577 1 24 . 1 1 3 3 DA H3' H 1 4.615 0.001 . . . . . . A 6 DA H3' . 30577 1 25 . 1 1 3 3 DA H4' H 1 4.002 0.000 . . . . . . A 6 DA H4' . 30577 1 26 . 1 1 3 3 DA H5' H 1 3.895 0.002 . . . . . . A 6 DA H5' . 30577 1 27 . 1 1 3 3 DA H5'' H 1 3.763 0.002 . . . . . . A 6 DA H5'' . 30577 1 28 . 1 1 3 3 DA H8 H 1 8.025 0.000 . . . . . . A 6 DA H8 . 30577 1 29 . 1 1 4 4 DG H1 H 1 10.878 0.003 . . . . . . A 7 DG H1 . 30577 1 30 . 1 1 4 4 DG H1' H 1 5.790 0.000 . . . . . . A 7 DG H1' . 30577 1 31 . 1 1 4 4 DG H2' H 1 2.543 0.003 . . . . . . A 7 DG H2' . 30577 1 32 . 1 1 4 4 DG H2'' H 1 2.751 0.000 . . . . . . A 7 DG H2'' . 30577 1 33 . 1 1 4 4 DG H3' H 1 4.753 0.003 . . . . . . A 7 DG H3' . 30577 1 34 . 1 1 4 4 DG H4' H 1 4.241 0.003 . . . . . . A 7 DG H4' . 30577 1 35 . 1 1 4 4 DG H5' H 1 3.895 0.000 . . . . . . A 7 DG H5' . 30577 1 36 . 1 1 4 4 DG H5'' H 1 3.975 0.003 . . . . . . A 7 DG H5'' . 30577 1 37 . 1 1 4 4 DG H8 H 1 7.843 0.000 . . . . . . A 7 DG H8 . 30577 1 38 . 1 1 5 5 DG H1 H 1 10.682 0.000 . . . . . . A 8 DG H1 . 30577 1 39 . 1 1 5 5 DG H1' H 1 5.712 0.000 . . . . . . A 8 DG H1' . 30577 1 40 . 1 1 5 5 DG H2' H 1 2.117 0.002 . . . . . . A 8 DG H2' . 30577 1 41 . 1 1 5 5 DG H2'' H 1 2.337 0.002 . . . . . . A 8 DG H2'' . 30577 1 42 . 1 1 5 5 DG H3' H 1 4.384 0.001 . . . . . . A 8 DG H3' . 30577 1 43 . 1 1 5 5 DG H4' H 1 4.166 0.001 . . . . . . A 8 DG H4' . 30577 1 44 . 1 1 5 5 DG H5' H 1 3.942 0.000 . . . . . . A 8 DG H5' . 30577 1 45 . 1 1 5 5 DG H5'' H 1 3.989 0.000 . . . . . . A 8 DG H5'' . 30577 1 46 . 1 1 5 5 DG H8 H 1 7.109 0.000 . . . . . . A 8 DG H8 . 30577 1 47 . 1 1 6 6 DG H1 H 1 10.288 0.002 . . . . . . A 9 DG H1 . 30577 1 48 . 1 1 6 6 DG H1' H 1 5.831 0.000 . . . . . . A 9 DG H1' . 30577 1 49 . 1 1 6 6 DG H2' H 1 1.919 0.000 . . . . . . A 9 DG H2' . 30577 1 50 . 1 1 6 6 DG H2'' H 1 2.454 0.000 . . . . . . A 9 DG H2'' . 30577 1 51 . 1 1 6 6 DG H3' H 1 4.795 0.000 . . . . . . A 9 DG H3' . 30577 1 52 . 1 1 6 6 DG H4' H 1 4.217 0.000 . . . . . . A 9 DG H4' . 30577 1 53 . 1 1 6 6 DG H5' H 1 3.826 0.000 . . . . . . A 9 DG H5' . 30577 1 54 . 1 1 6 6 DG H5'' H 1 3.979 0.000 . . . . . . A 9 DG H5'' . 30577 1 55 . 1 1 6 6 DG H8 H 1 6.661 0.000 . . . . . . A 9 DG H8 . 30577 1 56 . 1 1 7 7 DT H1' H 1 6.234 0.002 . . . . . . A 10 DT H1' . 30577 1 57 . 1 1 7 7 DT H2' H 1 2.157 0.002 . . . . . . A 10 DT H2' . 30577 1 58 . 1 1 7 7 DT H2'' H 1 2.358 0.001 . . . . . . A 10 DT H2'' . 30577 1 59 . 1 1 7 7 DT H3' H 1 4.772 0.001 . . . . . . A 10 DT H3' . 30577 1 60 . 1 1 7 7 DT H4' H 1 4.270 0.000 . . . . . . A 10 DT H4' . 30577 1 61 . 1 1 7 7 DT H5' H 1 3.982 0.002 . . . . . . A 10 DT H5' . 30577 1 62 . 1 1 7 7 DT H5'' H 1 4.024 0.002 . . . . . . A 10 DT H5'' . 30577 1 63 . 1 1 7 7 DT H6 H 1 7.544 0.000 . . . . . . A 10 DT H6 . 30577 1 64 . 1 1 7 7 DT H71 H 1 1.695 0.000 . . . . . . A 10 DT H71 . 30577 1 65 . 1 1 7 7 DT H72 H 1 1.695 0.000 . . . . . . A 10 DT H72 . 30577 1 66 . 1 1 7 7 DT H73 H 1 1.695 0.003 . . . . . . A 10 DT H73 . 30577 1 67 . 1 1 8 8 DG H1 H 1 10.669 0.000 . . . . . . A 11 DG H1 . 30577 1 68 . 1 1 8 8 DG H1' H 1 5.451 0.000 . . . . . . A 11 DG H1' . 30577 1 69 . 1 1 8 8 DG H2' H 1 1.812 0.000 . . . . . . A 11 DG H2' . 30577 1 70 . 1 1 8 8 DG H2'' H 1 2.388 0.004 . . . . . . A 11 DG H2'' . 30577 1 71 . 1 1 8 8 DG H3' H 1 4.706 0.004 . . . . . . A 11 DG H3' . 30577 1 72 . 1 1 8 8 DG H4' H 1 4.170 0.003 . . . . . . A 11 DG H4' . 30577 1 73 . 1 1 8 8 DG H5' H 1 3.973 0.003 . . . . . . A 11 DG H5' . 30577 1 74 . 1 1 8 8 DG H5'' H 1 3.973 0.000 . . . . . . A 11 DG H5'' . 30577 1 75 . 1 1 8 8 DG H8 H 1 7.123 0.000 . . . . . . A 11 DG H8 . 30577 1 76 . 1 1 9 9 DG H1 H 1 10.652 0.000 . . . . . . A 12 DG H1 . 30577 1 77 . 1 1 9 9 DG H1' H 1 5.561 0.003 . . . . . . A 12 DG H1' . 30577 1 78 . 1 1 9 9 DG H2' H 1 2.332 0.002 . . . . . . A 12 DG H2' . 30577 1 79 . 1 1 9 9 DG H2'' H 1 2.114 0.002 . . . . . . A 12 DG H2'' . 30577 1 80 . 1 1 9 9 DG H3' H 1 4.720 0.000 . . . . . . A 12 DG H3' . 30577 1 81 . 1 1 9 9 DG H4' H 1 4.166 0.000 . . . . . . A 12 DG H4' . 30577 1 82 . 1 1 9 9 DG H5' H 1 3.897 0.000 . . . . . . A 12 DG H5' . 30577 1 83 . 1 1 9 9 DG H5'' H 1 3.960 0.002 . . . . . . A 12 DG H5'' . 30577 1 84 . 1 1 9 9 DG H8 H 1 7.237 0.002 . . . . . . A 12 DG H8 . 30577 1 85 . 1 1 10 10 DG H1 H 1 10.430 0.002 . . . . . . A 13 DG H1 . 30577 1 86 . 1 1 10 10 DG H1' H 1 6.061 0.000 . . . . . . A 13 DG H1' . 30577 1 87 . 1 1 10 10 DG H2' H 1 2.453 0.001 . . . . . . A 13 DG H2' . 30577 1 88 . 1 1 10 10 DG H2'' H 1 2.579 0.000 . . . . . . A 13 DG H2'' . 30577 1 89 . 1 1 10 10 DG H3' H 1 4.837 0.000 . . . . . . A 13 DG H3' . 30577 1 90 . 1 1 10 10 DG H4' H 1 4.160 0.001 . . . . . . A 13 DG H4' . 30577 1 91 . 1 1 10 10 DG H5' H 1 3.954 0.001 . . . . . . A 13 DG H5' . 30577 1 92 . 1 1 10 10 DG H5'' H 1 3.954 0.001 . . . . . . A 13 DG H5'' . 30577 1 93 . 1 1 10 10 DG H8 H 1 7.175 0.005 . . . . . . A 13 DG H8 . 30577 1 94 . 1 1 11 11 DT H1' H 1 5.962 0.000 . . . . . . A 14 DT H1' . 30577 1 95 . 1 1 11 11 DT H2' H 1 1.895 0.001 . . . . . . A 14 DT H2' . 30577 1 96 . 1 1 11 11 DT H2'' H 1 2.165 0.000 . . . . . . A 14 DT H2'' . 30577 1 97 . 1 1 11 11 DT H3' H 1 4.442 0.002 . . . . . . A 14 DT H3' . 30577 1 98 . 1 1 11 11 DT H4' H 1 3.587 0.002 . . . . . . A 14 DT H4' . 30577 1 99 . 1 1 11 11 DT H5' H 1 3.502 0.000 . . . . . . A 14 DT H5' . 30577 1 100 . 1 1 11 11 DT H5'' H 1 3.502 0.003 . . . . . . A 14 DT H5'' . 30577 1 101 . 1 1 11 11 DT H6 H 1 7.371 0.003 . . . . . . A 14 DT H6 . 30577 1 102 . 1 1 11 11 DT H71 H 1 1.672 0.000 . . . . . . A 14 DT H71 . 30577 1 103 . 1 1 11 11 DT H72 H 1 1.672 0.001 . . . . . . A 14 DT H72 . 30577 1 104 . 1 1 11 11 DT H73 H 1 1.672 0.001 . . . . . . A 14 DT H73 . 30577 1 105 . 1 1 12 12 DA H1' H 1 6.413 0.002 . . . . . . A 15 DA H1' . 30577 1 106 . 1 1 12 12 DA H2 H 1 8.068 0.002 . . . . . . A 15 DA H2 . 30577 1 107 . 1 1 12 12 DA H2' H 1 2.827 0.000 . . . . . . A 15 DA H2' . 30577 1 108 . 1 1 12 12 DA H2'' H 1 2.709 0.002 . . . . . . A 15 DA H2'' . 30577 1 109 . 1 1 12 12 DA H3' H 1 4.959 0.001 . . . . . . A 15 DA H3' . 30577 1 110 . 1 1 12 12 DA H4' H 1 4.344 0.001 . . . . . . A 15 DA H4' . 30577 1 111 . 1 1 12 12 DA H5' H 1 4.044 0.000 . . . . . . A 15 DA H5' . 30577 1 112 . 1 1 12 12 DA H5'' H 1 3.933 0.004 . . . . . . A 15 DA H5'' . 30577 1 113 . 1 1 12 12 DA H8 H 1 8.272 0.005 . . . . . . A 15 DA H8 . 30577 1 114 . 1 1 13 13 DG H1 H 1 10.793 0.003 . . . . . . A 16 DG H1 . 30577 1 115 . 1 1 13 13 DG H1' H 1 5.697 0.003 . . . . . . A 16 DG H1' . 30577 1 116 . 1 1 13 13 DG H2' H 1 2.206 0.004 . . . . . . A 16 DG H2' . 30577 1 117 . 1 1 13 13 DG H2'' H 1 2.586 0.003 . . . . . . A 16 DG H2'' . 30577 1 118 . 1 1 13 13 DG H3' H 1 4.761 0.003 . . . . . . A 16 DG H3' . 30577 1 119 . 1 1 13 13 DG H4' H 1 4.292 0.000 . . . . . . A 16 DG H4' . 30577 1 120 . 1 1 13 13 DG H5' H 1 4.072 0.000 . . . . . . A 16 DG H5' . 30577 1 121 . 1 1 13 13 DG H5'' H 1 4.095 0.002 . . . . . . A 16 DG H5'' . 30577 1 122 . 1 1 13 13 DG H8 H 1 7.392 0.000 . . . . . . A 16 DG H8 . 30577 1 123 . 1 1 14 14 DG H1 H 1 10.797 0.001 . . . . . . A 17 DG H1 . 30577 1 124 . 1 1 14 14 DG H1' H 1 5.753 0.001 . . . . . . A 17 DG H1' . 30577 1 125 . 1 1 14 14 DG H2' H 1 2.257 0.001 . . . . . . A 17 DG H2' . 30577 1 126 . 1 1 14 14 DG H2'' H 1 2.554 0.001 . . . . . . A 17 DG H2'' . 30577 1 127 . 1 1 14 14 DG H3' H 1 4.714 0.002 . . . . . . A 17 DG H3' . 30577 1 128 . 1 1 14 14 DG H4' H 1 4.250 0.002 . . . . . . A 17 DG H4' . 30577 1 129 . 1 1 14 14 DG H5' H 1 3.947 0.003 . . . . . . A 17 DG H5' . 30577 1 130 . 1 1 14 14 DG H5'' H 1 3.982 0.002 . . . . . . A 17 DG H5'' . 30577 1 131 . 1 1 14 14 DG H8 H 1 7.347 0.000 . . . . . . A 17 DG H8 . 30577 1 132 . 1 1 15 15 DG H1 H 1 10.766 0.001 . . . . . . A 18 DG H1 . 30577 1 133 . 1 1 15 15 DG H1' H 1 6.151 0.000 . . . . . . A 18 DG H1' . 30577 1 134 . 1 1 15 15 DG H2' H 1 2.447 0.000 . . . . . . A 18 DG H2' . 30577 1 135 . 1 1 15 15 DG H2'' H 1 2.333 0.003 . . . . . . A 18 DG H2'' . 30577 1 136 . 1 1 15 15 DG H3' H 1 4.915 0.003 . . . . . . A 18 DG H3' . 30577 1 137 . 1 1 15 15 DG H4' H 1 4.314 0.003 . . . . . . A 18 DG H4' . 30577 1 138 . 1 1 15 15 DG H5' H 1 4.019 0.000 . . . . . . A 18 DG H5' . 30577 1 139 . 1 1 15 15 DG H5'' H 1 4.091 0.003 . . . . . . A 18 DG H5'' . 30577 1 140 . 1 1 15 15 DG H8 H 1 7.238 0.000 . . . . . . A 18 DG H8 . 30577 1 141 . 1 1 16 16 DT H1' H 1 6.263 0.002 . . . . . . A 19 DT H1' . 30577 1 142 . 1 1 16 16 DT H2' H 1 2.189 0.002 . . . . . . A 19 DT H2' . 30577 1 143 . 1 1 16 16 DT H2'' H 1 2.401 0.002 . . . . . . A 19 DT H2'' . 30577 1 144 . 1 1 16 16 DT H3' H 1 4.813 0.002 . . . . . . A 19 DT H3' . 30577 1 145 . 1 1 16 16 DT H4' H 1 4.299 0.000 . . . . . . A 19 DT H4' . 30577 1 146 . 1 1 16 16 DT H5' H 1 3.967 0.002 . . . . . . A 19 DT H5' . 30577 1 147 . 1 1 16 16 DT H5'' H 1 4.040 0.000 . . . . . . A 19 DT H5'' . 30577 1 148 . 1 1 16 16 DT H6 H 1 7.573 0.000 . . . . . . A 19 DT H6 . 30577 1 149 . 1 1 16 16 DT H71 H 1 1.703 0.002 . . . . . . A 19 DT H71 . 30577 1 150 . 1 1 16 16 DT H72 H 1 1.703 0.002 . . . . . . A 19 DT H72 . 30577 1 151 . 1 1 16 16 DT H73 H 1 1.703 0.000 . . . . . . A 19 DT H73 . 30577 1 152 . 1 1 17 17 DG H1 H 1 11.355 0.005 . . . . . . A 20 DG H1 . 30577 1 153 . 1 1 17 17 DG H1' H 1 5.618 0.001 . . . . . . A 20 DG H1' . 30577 1 154 . 1 1 17 17 DG H2' H 1 2.038 0.001 . . . . . . A 20 DG H2' . 30577 1 155 . 1 1 17 17 DG H2'' H 1 2.494 0.001 . . . . . . A 20 DG H2'' . 30577 1 156 . 1 1 17 17 DG H3' H 1 4.903 0.000 . . . . . . A 20 DG H3' . 30577 1 157 . 1 1 17 17 DG H5' H 1 4.020 0.000 . . . . . . A 20 DG H5' . 30577 1 158 . 1 1 17 17 DG H5'' H 1 4.132 0.000 . . . . . . A 20 DG H5'' . 30577 1 159 . 1 1 17 17 DG H8 H 1 7.433 0.001 . . . . . . A 20 DG H8 . 30577 1 160 . 1 1 18 18 DG H1 H 1 11.212 0.001 . . . . . . A 21 DG H1 . 30577 1 161 . 1 1 18 18 DG H1' H 1 5.619 0.002 . . . . . . A 21 DG H1' . 30577 1 162 . 1 1 18 18 DG H2' H 1 2.356 0.001 . . . . . . A 21 DG H2' . 30577 1 163 . 1 1 18 18 DG H2'' H 1 2.489 0.002 . . . . . . A 21 DG H2'' . 30577 1 164 . 1 1 18 18 DG H3' H 1 4.835 0.003 . . . . . . A 21 DG H3' . 30577 1 165 . 1 1 18 18 DG H4' H 1 4.270 0.003 . . . . . . A 21 DG H4' . 30577 1 166 . 1 1 18 18 DG H5' H 1 3.899 0.002 . . . . . . A 21 DG H5' . 30577 1 167 . 1 1 18 18 DG H5'' H 1 4.011 0.002 . . . . . . A 21 DG H5'' . 30577 1 168 . 1 1 18 18 DG H8 H 1 7.649 0.001 . . . . . . A 21 DG H8 . 30577 1 169 . 1 1 19 19 DG H1 H 1 10.790 0.005 . . . . . . A 22 DG H1 . 30577 1 170 . 1 1 19 19 DG H1' H 1 5.896 0.001 . . . . . . A 22 DG H1' . 30577 1 171 . 1 1 19 19 DG H2' H 1 2.314 0.003 . . . . . . A 22 DG H2' . 30577 1 172 . 1 1 19 19 DG H2'' H 1 2.471 0.004 . . . . . . A 22 DG H2'' . 30577 1 173 . 1 1 19 19 DG H3' H 1 4.487 0.004 . . . . . . A 22 DG H3' . 30577 1 174 . 1 1 19 19 DG H4' H 1 4.245 0.003 . . . . . . A 22 DG H4' . 30577 1 175 . 1 1 19 19 DG H5' H 1 3.689 0.004 . . . . . . A 22 DG H5' . 30577 1 176 . 1 1 19 19 DG H8 H 1 7.422 0.004 . . . . . . A 22 DG H8 . 30577 1 177 . 1 1 20 20 DT H1' H 1 5.341 0.000 . . . . . . A 23 DT H1' . 30577 1 178 . 1 1 20 20 DT H2' H 1 1.029 0.003 . . . . . . A 23 DT H2' . 30577 1 179 . 1 1 20 20 DT H2'' H 1 1.635 0.003 . . . . . . A 23 DT H2'' . 30577 1 180 . 1 1 20 20 DT H3' H 1 4.481 0.003 . . . . . . A 23 DT H3' . 30577 1 181 . 1 1 20 20 DT H4' H 1 4.220 0.003 . . . . . . A 23 DT H4' . 30577 1 182 . 1 1 20 20 DT H5' H 1 3.670 0.002 . . . . . . A 23 DT H5' . 30577 1 183 . 1 1 20 20 DT H5'' H 1 3.670 0.002 . . . . . . A 23 DT H5'' . 30577 1 184 . 1 1 20 20 DT H6 H 1 6.459 0.002 . . . . . . A 23 DT H6 . 30577 1 185 . 1 1 20 20 DT H71 H 1 1.236 0.004 . . . . . . A 23 DT H71 . 30577 1 186 . 1 1 20 20 DT H72 H 1 1.236 0.004 . . . . . . A 23 DT H72 . 30577 1 187 . 1 1 20 20 DT H73 H 1 1.236 0.004 . . . . . . A 23 DT H73 . 30577 1 188 . 1 1 21 21 DA H1' H 1 5.386 0.000 . . . . . . A 24 DA H1' . 30577 1 189 . 1 1 21 21 DA H2' H 1 1.386 0.002 . . . . . . A 24 DA H2' . 30577 1 190 . 1 1 21 21 DA H2'' H 1 1.772 0.001 . . . . . . A 24 DA H2'' . 30577 1 191 . 1 1 21 21 DA H3' H 1 4.179 0.001 . . . . . . A 24 DA H3' . 30577 1 192 . 1 1 21 21 DA H4' H 1 4.020 0.002 . . . . . . A 24 DA H4' . 30577 1 193 . 1 1 21 21 DA H5' H 1 3.192 0.001 . . . . . . A 24 DA H5' . 30577 1 194 . 1 1 21 21 DA H5'' H 1 3.192 0.000 . . . . . . A 24 DA H5'' . 30577 1 195 . 1 1 21 21 DA H8 H 1 6.929 0.002 . . . . . . A 24 DA H8 . 30577 1 196 . 1 1 22 22 DA H1' H 1 5.363 0.002 . . . . . . A 25 DA H1' . 30577 1 197 . 1 1 22 22 DA H2' H 1 1.667 0.003 . . . . . . A 25 DA H2' . 30577 1 198 . 1 1 22 22 DA H2'' H 1 1.460 0.003 . . . . . . A 25 DA H2'' . 30577 1 199 . 1 1 22 22 DA H3' H 1 4.426 0.001 . . . . . . A 25 DA H3' . 30577 1 200 . 1 1 22 22 DA H4' H 1 3.966 0.002 . . . . . . A 25 DA H4' . 30577 1 201 . 1 1 22 22 DA H5' H 1 3.886 0.002 . . . . . . A 25 DA H5' . 30577 1 202 . 1 1 22 22 DA H5'' H 1 3.886 0.001 . . . . . . A 25 DA H5'' . 30577 1 203 . 1 1 22 22 DA H8 H 1 6.980 0.001 . . . . . . A 25 DA H8 . 30577 1 204 . 2 2 1 1 BO6 H1 H 1 9.897 0.003 . . . . . . A 101 BO6 H1 . 30577 1 205 . 2 2 1 1 BO6 H6 H 1 7.818 0.000 . . . . . . A 101 BO6 H6 . 30577 1 206 . 2 2 1 1 BO6 H8 H 1 6.967 0.002 . . . . . . A 101 BO6 H8 . 30577 1 207 . 2 2 1 1 BO6 H9 H 1 6.783 0.003 . . . . . . A 101 BO6 H9 . 30577 1 208 . 2 2 1 1 BO6 H10 H 1 7.947 0.011 . . . . . . A 101 BO6 H10 . 30577 1 209 . 2 2 1 1 BO6 H12 H 1 7.124 0.012 . . . . . . A 101 BO6 H12 . 30577 1 210 . 2 2 1 1 BO6 H13 H 1 6.975 0.012 . . . . . . A 101 BO6 H13 . 30577 1 211 . 2 2 1 1 BO6 H3 H 1 6.491 0.007 . . . . . . A 101 BO6 H3 . 30577 1 212 . 2 2 1 1 BO6 H2 H 1 7.136 0.004 . . . . . . A 101 BO6 H2 . 30577 1 213 . 2 2 1 1 BO6 H17 H 1 7.44 0.000 . . . . . . A 101 BO6 H17 . 30577 1 214 . 2 2 1 1 BO6 H18 H 1 7.868 0.011 . . . . . . A 101 BO6 H18 . 30577 1 215 . 2 2 1 1 BO6 H20 H 1 7.868 0.007 . . . . . . A 101 BO6 H20 . 30577 1 216 . 2 2 1 1 BO6 H21 H 1 7.44 0.004 . . . . . . A 101 BO6 H21 . 30577 1 217 . 2 2 1 1 BO6 H22 H 1 6.707 0.001 . . . . . . A 101 BO6 H22 . 30577 1 218 . 2 2 1 1 BO6 H23 H 1 7.389 0.000 . . . . . . A 101 BO6 H23 . 30577 1 219 . 2 2 1 1 BO6 H25 H 1 7.561 0.000 . . . . . . A 101 BO6 H25 . 30577 1 220 . 2 2 1 1 BO6 H26 H 1 8.124 0.002 . . . . . . A 101 BO6 H26 . 30577 1 221 . 2 2 1 1 BO6 H28 H 1 8.124 0.000 . . . . . . A 101 BO6 H28 . 30577 1 222 . 2 2 1 1 BO6 H29 H 1 7.561 0.000 . . . . . . A 101 BO6 H29 . 30577 1 223 . 2 2 1 1 BO6 H30 H 1 3.948 0.000 . . . . . . A 101 BO6 H30 . 30577 1 224 . 2 2 1 1 BO6 H9L H 1 3.948 0.000 . . . . . . A 101 BO6 H9L . 30577 1 225 . 2 2 1 1 BO6 H9M H 1 3.948 0.000 . . . . . . A 101 BO6 H9M . 30577 1 226 . 2 2 1 1 BO6 H31 H 1 3.825 0.000 . . . . . . A 101 BO6 H31 . 30577 1 227 . 2 2 1 1 BO6 H9O H 1 3.825 0.000 . . . . . . A 101 BO6 H9O . 30577 1 228 . 2 2 1 1 BO6 H9N H 1 3.825 0.000 . . . . . . A 101 BO6 H9N . 30577 1 229 . 3 2 1 1 BO6 H1 H 1 9.897 0.003 . . . . . . A 102 BO6 H1 . 30577 1 230 . 3 2 1 1 BO6 H6 H 1 7.818 0.000 . . . . . . A 102 BO6 H6 . 30577 1 231 . 3 2 1 1 BO6 H8 H 1 6.967 0.002 . . . . . . A 102 BO6 H8 . 30577 1 232 . 3 2 1 1 BO6 H9 H 1 6.783 0.003 . . . . . . A 102 BO6 H9 . 30577 1 233 . 3 2 1 1 BO6 H10 H 1 7.947 0.011 . . . . . . A 102 BO6 H10 . 30577 1 234 . 3 2 1 1 BO6 H12 H 1 7.124 0.012 . . . . . . A 102 BO6 H12 . 30577 1 235 . 3 2 1 1 BO6 H13 H 1 6.975 0.012 . . . . . . A 102 BO6 H13 . 30577 1 236 . 3 2 1 1 BO6 H3 H 1 6.491 0.007 . . . . . . A 102 BO6 H3 . 30577 1 237 . 3 2 1 1 BO6 H2 H 1 7.136 0.004 . . . . . . A 102 BO6 H2 . 30577 1 238 . 3 2 1 1 BO6 H17 H 1 7.44 0.000 . . . . . . A 102 BO6 H17 . 30577 1 239 . 3 2 1 1 BO6 H18 H 1 7.868 0.011 . . . . . . A 102 BO6 H18 . 30577 1 240 . 3 2 1 1 BO6 H20 H 1 7.868 0.007 . . . . . . A 102 BO6 H20 . 30577 1 241 . 3 2 1 1 BO6 H21 H 1 7.44 0.004 . . . . . . A 102 BO6 H21 . 30577 1 242 . 3 2 1 1 BO6 H22 H 1 6.707 0.001 . . . . . . A 102 BO6 H22 . 30577 1 243 . 3 2 1 1 BO6 H23 H 1 7.389 0.000 . . . . . . A 102 BO6 H23 . 30577 1 244 . 3 2 1 1 BO6 H25 H 1 7.561 0.000 . . . . . . A 102 BO6 H25 . 30577 1 245 . 3 2 1 1 BO6 H26 H 1 8.124 0.002 . . . . . . A 102 BO6 H26 . 30577 1 246 . 3 2 1 1 BO6 H28 H 1 8.124 0.000 . . . . . . A 102 BO6 H28 . 30577 1 247 . 3 2 1 1 BO6 H29 H 1 7.561 0.001 . . . . . . A 102 BO6 H29 . 30577 1 248 . 3 2 1 1 BO6 H30 H 1 3.948 0.002 . . . . . . A 102 BO6 H30 . 30577 1 249 . 3 2 1 1 BO6 H9L H 1 3.948 0.000 . . . . . . A 102 BO6 H9L . 30577 1 250 . 3 2 1 1 BO6 H9M H 1 3.948 0.003 . . . . . . A 102 BO6 H9M . 30577 1 251 . 3 2 1 1 BO6 H31 H 1 3.825 0.003 . . . . . . A 102 BO6 H31 . 30577 1 252 . 3 2 1 1 BO6 H9O H 1 3.825 0.001 . . . . . . A 102 BO6 H9O . 30577 1 253 . 3 2 1 1 BO6 H9N H 1 3.825 0.002 . . . . . . A 102 BO6 H9N . 30577 1 stop_ save_