data_34740 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34740 _Entry.Title ; Solution structure of Phen-DC3 intercalating into a quadruplex-duplex hybrid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-04 _Entry.Accession_date 2022-07-04 _Entry.Last_release_date 2022-07-13 _Entry.Original_release_date 2022-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 Y. Vianney Y. M. . . 34740 2 K. Weisz K. . . . 34740 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34740 Duplex . 34740 G-quadruplex . 34740 Intercalation . 34740 Phen-DC3 . 34740 'Quadruplex-Duplex Junction' . 34740 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34740 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 34740 '1H chemical shifts' 249 34740 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 2 . . 2023-02-09 2022-07-04 update BMRB 'update entry citation' 34740 1 . . 2022-10-27 2022-07-04 original author 'original release' 34740 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8ABD 'BMRB Entry Tracking System' 34740 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34740 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36416262 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; High-affinity binding at quadruplex-duplex junctions: rather the rule than the exception ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 50 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 11948 _Citation.Page_last 11964 _Citation.Year 2022 _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 Y. Vianney Y. M. . . 34740 1 2 K. Weisz K. . . . 34740 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34740 _Assembly.ID 1 _Assembly.Name 'DNA (36-MER)' _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 unit_1 1 $entity_1 A A yes . . . . . . 34740 1 2 unit_2 2 $entity_PQ3 B A no . . . . . . 34740 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34740 _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 ; XTAGGTGGGTAGGGTGGGCT AGTCATTTTGACTAGG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _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 11210.249 _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 . THM . 34740 1 2 . DT . 34740 1 3 . DA . 34740 1 4 . DG . 34740 1 5 . DG . 34740 1 6 . DT . 34740 1 7 . DG . 34740 1 8 . DG . 34740 1 9 . DG . 34740 1 10 . DT . 34740 1 11 . DA . 34740 1 12 . DG . 34740 1 13 . DG . 34740 1 14 . DG . 34740 1 15 . DT . 34740 1 16 . DG . 34740 1 17 . DG . 34740 1 18 . DG . 34740 1 19 . DC . 34740 1 20 . DT . 34740 1 21 . DA . 34740 1 22 . DG . 34740 1 23 . DT . 34740 1 24 . DC . 34740 1 25 . DA . 34740 1 26 . DT . 34740 1 27 . DT . 34740 1 28 . DT . 34740 1 29 . DT . 34740 1 30 . DG . 34740 1 31 . DA . 34740 1 32 . DC . 34740 1 33 . DT . 34740 1 34 . DA . 34740 1 35 . DG . 34740 1 36 . DG . 34740 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 . THM 1 1 34740 1 . DT 2 2 34740 1 . DA 3 3 34740 1 . DG 4 4 34740 1 . DG 5 5 34740 1 . DT 6 6 34740 1 . DG 7 7 34740 1 . DG 8 8 34740 1 . DG 9 9 34740 1 . DT 10 10 34740 1 . DA 11 11 34740 1 . DG 12 12 34740 1 . DG 13 13 34740 1 . DG 14 14 34740 1 . DT 15 15 34740 1 . DG 16 16 34740 1 . DG 17 17 34740 1 . DG 18 18 34740 1 . DC 19 19 34740 1 . DT 20 20 34740 1 . DA 21 21 34740 1 . DG 22 22 34740 1 . DT 23 23 34740 1 . DC 24 24 34740 1 . DA 25 25 34740 1 . DT 26 26 34740 1 . DT 27 27 34740 1 . DT 28 28 34740 1 . DT 29 29 34740 1 . DG 30 30 34740 1 . DA 31 31 34740 1 . DC 32 32 34740 1 . DT 33 33 34740 1 . DA 34 34 34740 1 . DG 35 35 34740 1 . DG 36 36 34740 1 stop_ save_ save_entity_PQ3 _Entity.Sf_category entity _Entity.Sf_framecode entity_PQ3 _Entity.Entry_ID 34740 _Entity.ID 2 _Entity.BMRB_code PQ3 _Entity.Name entity_PQ3 _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 PQ3 _Entity.Nonpolymer_comp_label $chem_comp_PQ3 _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 550.609 _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 N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide BMRB 34740 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide BMRB 34740 2 PQ3 'Three letter code' 34740 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 PQ3 $chem_comp_PQ3 34740 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 34740 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34740 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 34740 _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' . . . . . . . . . . . . . . . . 34740 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PQ3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PQ3 _Chem_comp.Entry_ID 34740 _Chem_comp.ID PQ3 _Chem_comp.Provenance PDB _Chem_comp.Name N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PQ3 _Chem_comp.PDB_code PQ3 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PQ3 _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 42 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42) ; _Chem_comp.Mon_nstd_flag no _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 Phen-DC3 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C34 H26 N6 O2' _Chem_comp.Formula_weight 550.609 _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 yes _Chem_comp.Model_coordinates_db_code 2MGN _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 C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C SMILES 'OpenEye OEToolkits' 1.7.6 34740 PQ3 C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34740 PQ3 Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17 SMILES CACTVS 3.385 34740 PQ3 Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17 SMILES_CANONICAL CACTVS 3.385 34740 PQ3 ; InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42) ; InChI InChI 1.03 34740 PQ3 TXHVLDXCHPTTDG-UHFFFAOYSA-N InChIKey InChI 1.03 34740 PQ3 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 N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34740 PQ3 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 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 34.088 . 45.281 . 30.091 . . . . 1 . 34740 PQ3 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 34.792 . 45.141 . 31.286 . . . . 2 . 34740 PQ3 C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 32.780 . 45.733 . 30.124 . . . . 3 . 34740 PQ3 C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 32.221 . 46.091 . 31.348 . . . . 4 . 34740 PQ3 C17 C17 C17 C17 . C . . N 0 . . . 1 Y N . . . . 32.979 . 45.990 . 32.534 . . . . 5 . 34740 PQ3 C17' C17' C17' C17' . C . . N 0 . . . 0 Y N . . . . 32.395 . 46.420 . 33.753 . . . . 6 . 34740 PQ3 C2' C2' C2' C2' . C . . N 0 . . . 1 Y N . . . . 31.068 . 46.900 . 33.738 . . . . 7 . 34740 PQ3 C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 30.907 . 46.546 . 31.364 . . . . 8 . 34740 PQ3 C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 40.841 . 42.108 . 30.959 . . . . 9 . 34740 PQ3 C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 41.710 . 43.261 . 35.860 . . . . 10 . 34740 PQ3 C5' C5' C5' C5' . C . . N 0 . . . 1 Y N . . . . 32.480 . 46.752 . 36.092 . . . . 11 . 34740 PQ3 C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 36.188 . 44.566 . 31.245 . . . . 12 . 34740 PQ3 C1' C1' C1' C1' . C . . N 0 . . . 1 Y N . . . . 30.331 . 46.950 . 32.557 . . . . 13 . 34740 PQ3 C3' C3' C3' C3' . C . . N 0 . . . 1 Y N . . . . 30.455 . 47.308 . 34.921 . . . . 14 . 34740 PQ3 C4' C4' C4' C4' . C . . N 0 . . . 1 Y N . . . . 31.170 . 47.233 . 36.107 . . . . 15 . 34740 PQ3 C6' C6' C6' C6' . C . . N 0 . . . 1 N N . . . . 33.225 . 46.627 . 37.402 . . . . 16 . 34740 PQ3 C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 42.349 . 42.421 . 34.953 . . . . 17 . 34740 PQ3 C7' C7' C7' C7' . C . . N 0 . . . 1 Y N . . . . 35.415 . 45.880 . 38.403 . . . . 18 . 34740 PQ3 C16' C16' C16' C16' . C . . N 0 . . . 0 Y N . . . . 36.519 . 45.068 . 38.164 . . . . 19 . 34740 PQ3 C15' C15' C15' C15' . C . . N 0 . . . 0 Y N . . . . 37.451 . 44.860 . 39.181 . . . . 20 . 34740 PQ3 C10' C10' C10' C10' . C . . N 0 . . . 0 Y N . . . . 37.238 . 45.414 . 40.454 . . . . 21 . 34740 PQ3 C8' C8' C8' C8' . C . . N 0 . . . 1 Y N . . . . 35.263 . 46.433 . 39.680 . . . . 22 . 34740 PQ3 C14' C14' C14' C14' . C . . N 0 . . . 0 Y N . . . . 38.596 . 44.099 . 38.937 . . . . 23 . 34740 PQ3 C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 41.799 . 42.208 . 33.692 . . . . 24 . 34740 PQ3 C11' C11' C11' C11' . C . . N 0 . . . 0 Y N . . . . 38.208 . 45.241 . 41.450 . . . . 25 . 34740 PQ3 C13' C13' C13' C13' . C . . N 0 . . . 0 Y N . . . . 39.547 . 43.918 . 39.940 . . . . 26 . 34740 PQ3 C12' C12' C12' C12' . C . . N 0 . . . 0 Y N . . . . 39.357 . 44.497 . 41.193 . . . . 27 . 34740 PQ3 C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 40.505 . 43.870 . 35.515 . . . . 28 . 34740 PQ3 C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 38.089 . 43.877 . 32.740 . . . . 29 . 34740 PQ3 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 38.769 . 43.041 . 31.851 . . . . 30 . 34740 PQ3 C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 38.688 . 44.186 . 33.955 . . . . 31 . 34740 PQ3 C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 39.926 . 43.626 . 34.268 . . . . 32 . 34740 PQ3 C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 40.583 . 42.807 . 33.335 . . . . 33 . 34740 PQ3 C9' C9' C9' C9' . C . . N 0 . . . 1 N N . . . . 35.553 . 46.211 . 42.095 . . . . 34 . 34740 PQ3 N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 34.247 . 45.480 . 32.490 . . . . 35 . 34740 PQ3 N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 36.785 . 44.404 . 32.446 . . . . 36 . 34740 PQ3 N3' N3' N3' N3' . N . . N 0 . . . 1 Y N . . . . 36.064 . 46.070 . 40.724 . . . . 37 . 34740 PQ3 N2' N2' N2' N2' . N . . N 0 . . . 1 N N . . . . 34.483 . 46.132 . 37.335 . . . . 38 . 34740 PQ3 N1' N1' N1' N1' . N . . N 0 . . . 1 Y N . . . . 33.083 . 46.358 . 34.936 . . . . 39 . 34740 PQ3 N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 40.045 . 42.620 . 32.085 . . . . 40 . 34740 PQ3 O1' O1' O1' O1' . O . . N 0 . . . 1 N N . . . . 32.725 . 46.946 . 38.463 . . . . 41 . 34740 PQ3 O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 36.742 . 44.240 . 30.214 . . . . 42 . 34740 PQ3 HH HH HH HH . H . . N 0 . . . 1 N N . . . . 34.558 . 45.039 . 29.149 . . . . 43 . 34740 PQ3 HJ HJ HJ HJ . H . . N 0 . . . 1 N N . . . . 32.202 . 45.807 . 29.215 . . . . 44 . 34740 PQ3 HK HK HK HK . H . . N 0 . . . 1 N N . . . . 30.337 . 46.584 . 30.448 . . . . 45 . 34740 PQ3 HI1 HI1 HI1 HI1 . H . . N 0 . . . 1 N N . . . . 41.838 . 41.814 . 31.318 . . . . 46 . 34740 PQ3 HI2 HI2 HI2 HI2 . H . . N 0 . . . 1 N N . . . . 40.336 . 41.234 . 30.521 . . . . 47 . 34740 PQ3 HI3 HI3 HI3 HI3 . H . . N 0 . . . 1 N N . . . . 40.943 . 42.893 . 30.196 . . . . 48 . 34740 PQ3 HE HE HE HE . H . . N 0 . . . 1 N N . . . . 42.148 . 43.441 . 36.831 . . . . 49 . 34740 PQ3 HK' HK' HK' HK' . H . . N 0 . . . 1 N N . . . . 29.311 . 47.304 . 32.572 . . . . 50 . 34740 PQ3 HJ' HJ' HJ' HJ' . H . . N 0 . . . 1 N N . . . . 29.440 . 47.677 . 34.914 . . . . 51 . 34740 PQ3 HH' HH' HH' HH' . H . . N 0 . . . 1 N N . . . . 30.716 . 47.545 . 37.036 . . . . 52 . 34740 PQ3 HF HF HF HF . H . . N 0 . . . 1 N N . . . . 43.273 . 41.934 . 35.228 . . . . 53 . 34740 PQ3 HB' HB' HB' HB' . H . . N 0 . . . 1 N N . . . . 36.653 . 44.602 . 37.199 . . . . 54 . 34740 PQ3 HC' HC' HC' HC' . H . . N 0 . . . 1 N N . . . . 34.489 . 47.168 . 39.844 . . . . 55 . 34740 PQ3 HD' HD' HD' HD' . H . . N 0 . . . 1 N N . . . . 38.745 . 43.649 . 37.967 . . . . 56 . 34740 PQ3 HG HG HG HG . H . . N 0 . . . 1 N N . . . . 42.313 . 41.576 . 32.983 . . . . 57 . 34740 PQ3 HG' HG' HG' HG' . H . . N 0 . . . 1 N N . . . . 38.064 . 45.687 . 42.423 . . . . 58 . 34740 PQ3 HE' HE' HE' HE' . H . . N 0 . . . 1 N N . . . . 40.431 . 43.329 . 39.746 . . . . 59 . 34740 PQ3 HF' HF' HF' HF' . H . . N 0 . . . 1 N N . . . . 40.101 . 44.369 . 41.965 . . . . 60 . 34740 PQ3 HD HD HD HD . H . . N 0 . . . 1 N N . . . . 40.017 . 44.533 . 36.214 . . . . 61 . 34740 PQ3 HC HC HC HC . H . . N 0 . . . 1 N N . . . . 38.269 . 42.718 . 30.950 . . . . 62 . 34740 PQ3 HB HB HB HB . H . . N 0 . . . 1 N N . . . . 38.200 . 44.853 . 34.650 . . . . 63 . 34740 PQ3 HI2' HI2' HI2' HI2' . H . . N 0 . . . 0 N N . . . . 36.320 . 45.876 . 42.809 . . . . 64 . 34740 PQ3 HI3' HI3' HI3' HI3' . H . . N 0 . . . 0 N N . . . . 35.308 . 47.266 . 42.288 . . . . 65 . 34740 PQ3 HI1' HI1' HI1' HI1' . H . . N 0 . . . 0 N N . . . . 34.648 . 45.597 . 42.214 . . . . 66 . 34740 PQ3 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 36.246 . 44.690 . 33.238 . . . . 67 . 34740 PQ3 HA' HA' HA' HA' . H . . N 0 . . . 1 N N . . . . 34.810 . 45.911 . 36.416 . . . . 68 . 34740 PQ3 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 C4 C3 Y N 1 . 34740 PQ3 2 . SING C4 C5 Y N 2 . 34740 PQ3 3 . SING C3 C2 Y N 3 . 34740 PQ3 4 . DOUB O1 C6 N N 4 . 34740 PQ3 5 . SING C9 N3 N N 5 . 34740 PQ3 6 . SING C6 C5 N N 6 . 34740 PQ3 7 . SING C6 N2 N N 7 . 34740 PQ3 8 . DOUB C5 N1 Y N 8 . 34740 PQ3 9 . DOUB C2 C1 Y N 9 . 34740 PQ3 10 . SING C2 C17 Y N 10 . 34740 PQ3 11 . SING C1 C1' Y N 11 . 34740 PQ3 12 . DOUB C8 N3 Y N 12 . 34740 PQ3 13 . SING C8 C7 Y N 13 . 34740 PQ3 14 . SING N3 C10 Y N 14 . 34740 PQ3 15 . SING N2 C7 N N 15 . 34740 PQ3 16 . SING N1 C17 Y N 16 . 34740 PQ3 17 . DOUB C17 C17' Y N 17 . 34740 PQ3 18 . DOUB C1' C2' Y N 18 . 34740 PQ3 19 . DOUB C7 C16 Y N 19 . 34740 PQ3 20 . DOUB C10 C11 Y N 20 . 34740 PQ3 21 . SING C10 C15 Y N 21 . 34740 PQ3 22 . SING C11 C12 Y N 22 . 34740 PQ3 23 . SING C2' C17' Y N 23 . 34740 PQ3 24 . SING C2' C3' Y N 24 . 34740 PQ3 25 . SING C17' N1' Y N 25 . 34740 PQ3 26 . SING C16 C15 Y N 26 . 34740 PQ3 27 . DOUB C15 C14 Y N 27 . 34740 PQ3 28 . DOUB C3' C4' Y N 28 . 34740 PQ3 29 . DOUB N1' C5' Y N 29 . 34740 PQ3 30 . DOUB C12 C13 Y N 30 . 34740 PQ3 31 . SING C14 C13 Y N 31 . 34740 PQ3 32 . SING C5' C4' Y N 32 . 34740 PQ3 33 . SING C5' C6' N N 33 . 34740 PQ3 34 . SING N2' C6' N N 34 . 34740 PQ3 35 . SING N2' C7' N N 35 . 34740 PQ3 36 . DOUB C6' O1' N N 36 . 34740 PQ3 37 . DOUB C16' C7' Y N 37 . 34740 PQ3 38 . SING C16' C15' Y N 38 . 34740 PQ3 39 . SING C7' C8' Y N 39 . 34740 PQ3 40 . DOUB C14' C15' Y N 40 . 34740 PQ3 41 . SING C14' C13' Y N 41 . 34740 PQ3 42 . SING C15' C10' Y N 42 . 34740 PQ3 43 . DOUB C8' N3' Y N 43 . 34740 PQ3 44 . DOUB C13' C12' Y N 44 . 34740 PQ3 45 . SING C10' N3' Y N 45 . 34740 PQ3 46 . DOUB C10' C11' Y N 46 . 34740 PQ3 47 . SING N3' C9' N N 47 . 34740 PQ3 48 . SING C12' C11' Y N 48 . 34740 PQ3 49 . SING C4 HH N N 49 . 34740 PQ3 50 . SING C3 HJ N N 50 . 34740 PQ3 51 . SING C1 HK N N 51 . 34740 PQ3 52 . SING C9 HI1 N N 52 . 34740 PQ3 53 . SING C9 HI2 N N 53 . 34740 PQ3 54 . SING C9 HI3 N N 54 . 34740 PQ3 55 . SING C13 HE N N 55 . 34740 PQ3 56 . SING C1' HK' N N 56 . 34740 PQ3 57 . SING C3' HJ' N N 57 . 34740 PQ3 58 . SING C4' HH' N N 58 . 34740 PQ3 59 . SING C12 HF N N 59 . 34740 PQ3 60 . SING C16' HB' N N 60 . 34740 PQ3 61 . SING C8' HC' N N 61 . 34740 PQ3 62 . SING C14' HD' N N 62 . 34740 PQ3 63 . SING C11 HG N N 63 . 34740 PQ3 64 . SING C11' HG' N N 64 . 34740 PQ3 65 . SING C13' HE' N N 65 . 34740 PQ3 66 . SING C12' HF' N N 66 . 34740 PQ3 67 . SING C14 HD N N 67 . 34740 PQ3 68 . SING C8 HC N N 68 . 34740 PQ3 69 . SING C16 HB N N 69 . 34740 PQ3 70 . SING C9' HI2' N N 70 . 34740 PQ3 71 . SING C9' HI3' N N 71 . 34740 PQ3 72 . SING C9' HI1' N N 72 . 34740 PQ3 73 . SING N2 HA N N 73 . 34740 PQ3 74 . SING N2' HA' N N 74 . 34740 PQ3 stop_ save_ save_chem_comp_THM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THM _Chem_comp.Entry_ID 34740 _Chem_comp.ID THM _Chem_comp.Provenance PDB _Chem_comp.Name THYMIDINE _Chem_comp.Type 'DNA OH 5 PRIME TERMINUS' _Chem_comp.BMRB_code THM _Chem_comp.PDB_code THM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code THM _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 _Chem_comp.Mon_nstd_flag no _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 "DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE" _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N2 O5' _Chem_comp.Formula_weight 242.229 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1KIM _Chem_comp.Processing_site EBI _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 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 34740 THM CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34740 THM CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 34740 THM CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O SMILES CACTVS 3.341 34740 THM IQFYYKKMVGJFEH-XLPZGREQSA-N InChIKey InChI 1.03 34740 THM InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 InChI InChI 1.03 34740 THM O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO SMILES ACDLabs 10.04 34740 THM 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 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34740 THM thymidine 'SYSTEMATIC NAME' ACDLabs 10.04 34740 THM 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 O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 17.080 . 94.434 . 44.011 . 2.274 -0.724 -3.790 1 . 34740 THM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 16.780 . 95.210 . 45.165 . 1.208 0.202 -3.574 2 . 34740 THM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 17.626 . 96.447 . 45.302 . 0.116 -0.463 -2.735 3 . 34740 THM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 18.982 . 96.128 . 45.630 . 0.600 -0.760 -1.406 4 . 34740 THM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 17.760 . 97.332 . 44.178 . -1.055 0.519 -2.484 5 . 34740 THM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 18.323 . 98.514 . 44.657 . -1.993 0.481 -3.562 6 . 34740 THM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 18.903 . 96.738 . 43.506 . -1.681 -0.046 -1.186 7 . 34740 THM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 19.875 . 96.449 . 44.597 . -0.554 -0.889 -0.560 8 . 34740 THM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 20.731 . 95.216 . 44.411 . -0.246 -0.391 0.782 9 . 34740 THM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 22.075 . 95.429 . 44.582 . 0.165 0.879 0.943 10 . 34740 THM O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 22.533 . 96.539 . 44.822 . 0.278 1.600 -0.029 11 . 34740 THM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 22.877 . 94.370 . 44.420 . 0.454 1.363 2.165 12 . 34740 THM C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 22.432 . 93.082 . 44.088 . 0.329 0.578 3.254 13 . 34740 THM O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 23.259 . 92.155 . 43.945 . 0.590 1.015 4.360 14 . 34740 THM C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 20.989 . 92.899 . 43.924 . -0.098 -0.762 3.099 15 . 34740 THM C5M C5M C5M C5M . C . . N 0 . . . 1 N N . . . . 20.433 . 91.458 . 43.577 . -0.241 -1.662 4.299 16 . 34740 THM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 20.205 . 93.954 . 44.081 . -0.382 -1.222 1.861 17 . 34740 THM HO5' HO5' HO5' *HO5 . H . . N 0 . . . 0 N N . . . . 16.545 . 93.653 . 43.924 . 2.939 -0.266 -4.322 18 . 34740 THM H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 15.696 . 95.470 . 45.192 . 0.792 0.508 -4.534 19 . 34740 THM H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 16.845 . 94.585 . 46.086 . 1.588 1.077 -3.047 20 . 34740 THM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 17.039 . 96.972 . 46.091 . -0.241 -1.370 -3.222 21 . 34740 THM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 16.814 . 97.484 . 43.606 . -0.686 1.532 -2.328 22 . 34740 THM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 18.411 . 99.099 . 43.913 . -2.738 1.040 -3.303 23 . 34740 THM H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 N N . . . . 18.649 . 95.852 . 42.877 . -2.542 -0.673 -1.420 24 . 34740 THM H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 N N . . . . 19.319 . 97.362 . 42.681 . -1.969 0.764 -0.517 25 . 34740 THM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 20.593 . 97.293 . 44.715 . -0.859 -1.934 -0.506 26 . 34740 THM HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 23.871 . 94.552 . 44.555 . 0.750 2.281 2.263 27 . 34740 THM HM51 HM51 HM51 1HM5 . H . . N 0 . . . 0 N N . . . . 19.333 . 91.318 . 43.452 . 0.031 -1.112 5.200 28 . 34740 THM HM52 HM52 HM52 2HM5 . H . . N 0 . . . 0 N N . . . . 20.948 . 91.085 . 42.661 . -1.275 -1.999 4.378 29 . 34740 THM HM53 HM53 HM53 3HM5 . H . . N 0 . . . 0 N N . . . . 20.801 . 90.736 . 44.343 . 0.414 -2.525 4.186 30 . 34740 THM H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 19.124 . 93.783 . 43.938 . -0.713 -2.240 1.723 31 . 34740 THM 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 O5' C5' N N 1 . 34740 THM 2 . SING O5' HO5' N N 2 . 34740 THM 3 . SING C5' C4' N N 3 . 34740 THM 4 . SING C5' H5'1 N N 4 . 34740 THM 5 . SING C5' H5'2 N N 5 . 34740 THM 6 . SING C4' O4' N N 6 . 34740 THM 7 . SING C4' C3' N N 7 . 34740 THM 8 . SING C4' H4' N N 8 . 34740 THM 9 . SING O4' C1' N N 9 . 34740 THM 10 . SING C3' O3' N N 10 . 34740 THM 11 . SING C3' C2' N N 11 . 34740 THM 12 . SING C3' H3' N N 12 . 34740 THM 13 . SING O3' HO3' N N 13 . 34740 THM 14 . SING C2' C1' N N 14 . 34740 THM 15 . SING C2' H2'1 N N 15 . 34740 THM 16 . SING C2' H2'2 N N 16 . 34740 THM 17 . SING C1' N1 N N 17 . 34740 THM 18 . SING C1' H1' N N 18 . 34740 THM 19 . SING N1 C2 N N 19 . 34740 THM 20 . SING N1 C6 N N 20 . 34740 THM 21 . DOUB C2 O2 N N 21 . 34740 THM 22 . SING C2 N3 N N 22 . 34740 THM 23 . SING N3 C4 N N 23 . 34740 THM 24 . SING N3 HN3 N N 24 . 34740 THM 25 . DOUB C4 O4 N N 25 . 34740 THM 26 . SING C4 C5 N N 26 . 34740 THM 27 . SING C5 C5M N N 27 . 34740 THM 28 . DOUB C5 C6 N N 28 . 34740 THM 29 . SING C5M HM51 N N 29 . 34740 THM 30 . SING C5M HM52 N N 30 . 34740 THM 31 . SING C5M HM53 N N 31 . 34740 THM 32 . SING C6 H6 N N 32 . 34740 THM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34740 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM no DNA (37-MER), 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 (36-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 34740 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 34740 _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' 10 . mM 34740 1 pH 7.0 . pH 34740 1 pressure 1 . atm 34740 1 temperature 303 . K 34740 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34740 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version 18 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34740 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34740 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34740 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.0.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34740 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34740 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34740 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34740 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34740 3 'peak picking' . 34740 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34740 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34740 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34740 4 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 34740 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34740 _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 'AVANCE NEO' . 600 . . . 34740 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 34740 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _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 . . . . . . . . . . . . . . . . . 34740 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34740 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34740 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 34740 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Proton referenced to water following TSP for the temperature dependent water resonance' 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 C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 34740 1 H 1 water protons . . . . ppm 4.73 internal direct 1 . . . . . 34740 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 34740 _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' . . . 34740 1 2 '2D 1H-1H COSY' . . . 34740 1 3 '2D 1H-13C HSQC' . . . 34740 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 THM H1' H 1 5.623 0.004 . 1 . . 961 . A 1 THM H1' . 34740 1 2 . 1 . 1 1 1 THM H2' H 1 1.954 0.002 . 1 . . 1315 . A 1 THM H2' . 34740 1 3 . 1 . 1 1 1 THM H2'' H 1 2.139 0.003 . 1 . . 1316 . A 1 THM H2'' . 34740 1 4 . 1 . 1 1 1 THM H3' H 1 4.326 0.003 . 1 . . 1378 . A 1 THM H3' . 34740 1 5 . 1 . 1 1 1 THM H6 H 1 7.330 0.002 . 1 . . 1239 . A 1 THM H6 . 34740 1 6 . 1 . 1 1 1 THM H71 H 1 1.551 0.004 . 1 . . 1282 . A 1 THM H71 . 34740 1 7 . 1 . 1 1 1 THM H72 H 1 1.551 0.004 . 1 . . 1282 . A 1 THM H72 . 34740 1 8 . 1 . 1 1 1 THM H73 H 1 1.551 0.004 . 1 . . 1282 . A 1 THM H73 . 34740 1 9 . 1 . 1 1 1 THM C6 C 13 139.428 . . 1 . . 1432 . A 1 THM C6 . 34740 1 10 . 1 . 1 2 2 DT H1' H 1 5.628 0.007 . 1 . . 1232 . A 2 DT H1' . 34740 1 11 . 1 . 1 2 2 DT H2' H 1 1.579 0.003 . 1 . . 1236 . A 2 DT H2' . 34740 1 12 . 1 . 1 2 2 DT H2'' H 1 2.012 0.005 . 1 . . 1235 . A 2 DT H2'' . 34740 1 13 . 1 . 1 2 2 DT H3' H 1 4.439 0.001 . 1 . . 1380 . A 2 DT H3' . 34740 1 14 . 1 . 1 2 2 DT H6 H 1 7.107 0.002 . 1 . . 1237 . A 2 DT H6 . 34740 1 15 . 1 . 1 2 2 DT H71 H 1 1.443 0.003 . 1 . . 1238 . A 2 DT H71 . 34740 1 16 . 1 . 1 2 2 DT H72 H 1 1.443 0.003 . 1 . . 1238 . A 2 DT H72 . 34740 1 17 . 1 . 1 2 2 DT H73 H 1 1.443 0.003 . 1 . . 1238 . A 2 DT H73 . 34740 1 18 . 1 . 1 2 2 DT C6 C 13 139.351 . . 1 . . 1429 . A 2 DT C6 . 34740 1 19 . 1 . 1 3 3 DA H1' H 1 5.677 0.006 . 1 . . 1231 . A 3 DA H1' . 34740 1 20 . 1 . 1 3 3 DA H2 H 1 7.795 0.003 . 1 . . 1376 . A 3 DA H2 . 34740 1 21 . 1 . 1 3 3 DA H2' H 1 2.537 0.003 . 1 . . 1233 . A 3 DA H2' . 34740 1 22 . 1 . 1 3 3 DA H2'' H 1 2.579 0.004 . 1 . . 1234 . A 3 DA H2'' . 34740 1 23 . 1 . 1 3 3 DA H3' H 1 4.773 0.004 . 1 . . 1379 . A 3 DA H3' . 34740 1 24 . 1 . 1 3 3 DA H8 H 1 7.956 0.002 . 1 . . 1229 . A 3 DA H8 . 34740 1 25 . 1 . 1 3 3 DA C8 C 13 142.541 . . 1 . . 1414 . A 3 DA C8 . 34740 1 26 . 1 . 1 4 4 DG H1 H 1 11.240 0.003 . 1 . . 1202 . A 4 DG H1 . 34740 1 27 . 1 . 1 4 4 DG H1' H 1 5.988 0.004 . 1 . . 1240 . A 4 DG H1' . 34740 1 28 . 1 . 1 4 4 DG H2' H 1 2.488 0.01 . 1 . . 1319 . A 4 DG H2' . 34740 1 29 . 1 . 1 4 4 DG H2'' H 1 2.869 0.005 . 1 . . 1318 . A 4 DG H2'' . 34740 1 30 . 1 . 1 4 4 DG H3' H 1 4.875 0.002 . 1 . . 1383 . A 4 DG H3' . 34740 1 31 . 1 . 1 4 4 DG H8 H 1 7.847 0.002 . 1 . . 1226 . A 4 DG H8 . 34740 1 32 . 1 . 1 4 4 DG C8 C 13 137.874 . . 1 . . 1436 . A 4 DG C8 . 34740 1 33 . 1 . 1 5 5 DG H1 H 1 11.158 0.001 . 1 . . 1203 . A 5 DG H1 . 34740 1 34 . 1 . 1 5 5 DG H1' H 1 5.982 0.004 . 1 . . 1268 . A 5 DG H1' . 34740 1 35 . 1 . 1 5 5 DG H2' H 1 2.451 0.002 . 1 . . 1275 . A 5 DG H2' . 34740 1 36 . 1 . 1 5 5 DG H2'' H 1 2.365 0.005 . 1 . . 1276 . A 5 DG H2'' . 34740 1 37 . 1 . 1 5 5 DG H3' H 1 4.966 0.003 . 1 . . 1381 . A 5 DG H3' . 34740 1 38 . 1 . 1 5 5 DG H8 H 1 7.355 0.002 . 1 . . 1223 . A 5 DG H8 . 34740 1 39 . 1 . 1 5 5 DG C8 C 13 137.601 . . 1 . . 1433 . A 5 DG C8 . 34740 1 40 . 1 . 1 6 6 DT H1' H 1 6.395 0.003 . 1 . . 1332 . A 6 DT H1' . 34740 1 41 . 1 . 1 6 6 DT H2' H 1 2.404 0.003 . 1 . . 1337 . A 6 DT H2' . 34740 1 42 . 1 . 1 6 6 DT H2'' H 1 2.607 0.001 . 1 . . 1338 . A 6 DT H2'' . 34740 1 43 . 1 . 1 6 6 DT H3' H 1 4.977 0.001 . 1 . . 1384 . A 6 DT H3' . 34740 1 44 . 1 . 1 6 6 DT H6 H 1 7.808 0.001 . 1 . . 1331 . A 6 DT H6 . 34740 1 45 . 1 . 1 6 6 DT H71 H 1 1.942 0.0 . 1 . . 1335 . A 6 DT H71 . 34740 1 46 . 1 . 1 6 6 DT H72 H 1 1.942 0.0 . 1 . . 1335 . A 6 DT H72 . 34740 1 47 . 1 . 1 6 6 DT H73 H 1 1.942 0.0 . 1 . . 1335 . A 6 DT H73 . 34740 1 48 . 1 . 1 6 6 DT C6 C 13 140.208 . . 1 . . 1417 . A 6 DT C6 . 34740 1 49 . 1 . 1 7 7 DG H1 H 1 11.502 0.001 . 1 . . 1199 . A 7 DG H1 . 34740 1 50 . 1 . 1 7 7 DG H1' H 1 6.010 0.003 . 1 . . 1201 . A 7 DG H1' . 34740 1 51 . 1 . 1 7 7 DG H2' H 1 2.619 0.005 . 1 . . 1214 . A 7 DG H2' . 34740 1 52 . 1 . 1 7 7 DG H2'' H 1 2.828 0.003 . 1 . . 1213 . A 7 DG H2'' . 34740 1 53 . 1 . 1 7 7 DG H3' H 1 4.856 0.001 . 1 . . 1210 . A 7 DG H3' . 34740 1 54 . 1 . 1 7 7 DG H8 H 1 8.091 0.002 . 1 . . 1200 . A 7 DG H8 . 34740 1 55 . 1 . 1 7 7 DG C8 C 13 138.524 . . 1 . . 1415 . A 7 DG C8 . 34740 1 56 . 1 . 1 8 8 DG H1 H 1 11.100 0.003 . 1 . . 1206 . A 8 DG H1 . 34740 1 57 . 1 . 1 8 8 DG H1' H 1 6.052 0.003 . 1 . . 1211 . A 8 DG H1' . 34740 1 58 . 1 . 1 8 8 DG H2' H 1 2.590 0.01 . 1 . . 1342 . A 8 DG H2' . 34740 1 59 . 1 . 1 8 8 DG H2'' H 1 2.842 0.009 . 1 . . 1341 . A 8 DG H2'' . 34740 1 60 . 1 . 1 8 8 DG H3' H 1 5.008 0.002 . 1 . . 1212 . A 8 DG H3' . 34740 1 61 . 1 . 1 8 8 DG H8 H 1 7.718 0.002 . 1 . . 1204 . A 8 DG H8 . 34740 1 62 . 1 . 1 8 8 DG C8 C 13 138.041 . . 1 . . 1441 . A 8 DG C8 . 34740 1 63 . 1 . 1 9 9 DG H1 H 1 10.741 0.002 . 1 . . 1245 . A 9 DG H1 . 34740 1 64 . 1 . 1 9 9 DG H1' H 1 6.105 0.003 . 1 . . 1357 . A 9 DG H1' . 34740 1 65 . 1 . 1 9 9 DG H2' H 1 2.823 0.004 . 1 . . 1359 . A 9 DG H2' . 34740 1 66 . 1 . 1 9 9 DG H2'' H 1 2.787 0.007 . 1 . . 1358 . A 9 DG H2'' . 34740 1 67 . 1 . 1 9 9 DG H3' H 1 5.100 0.001 . 1 . . 1386 . A 9 DG H3' . 34740 1 68 . 1 . 1 9 9 DG H8 H 1 7.680 0.001 . 1 . . 1377 . A 9 DG H8 . 34740 1 69 . 1 . 1 9 9 DG C8 C 13 137.768 . . 1 . . 1440 . A 9 DG C8 . 34740 1 70 . 1 . 1 10 10 DT H1' H 1 6.268 0.002 . 1 . . 1325 . A 10 DT H1' . 34740 1 71 . 1 . 1 10 10 DT H2' H 1 2.273 0.003 . 1 . . 1323 . A 10 DT H2' . 34740 1 72 . 1 . 1 10 10 DT H2'' H 1 2.478 0.004 . 1 . . 1324 . A 10 DT H2'' . 34740 1 73 . 1 . 1 10 10 DT H3' H 1 4.765 0.001 . 1 . . 1344 . A 10 DT H3' . 34740 1 74 . 1 . 1 10 10 DT H6 H 1 7.703 0.005 . 1 . . 1326 . A 10 DT H6 . 34740 1 75 . 1 . 1 10 10 DT H71 H 1 1.976 . . 1 . . 1322 . A 10 DT H71 . 34740 1 76 . 1 . 1 10 10 DT H72 H 1 1.976 . . 1 . . 1322 . A 10 DT H72 . 34740 1 77 . 1 . 1 10 10 DT H73 H 1 1.976 . . 1 . . 1322 . A 10 DT H73 . 34740 1 78 . 1 . 1 10 10 DT C6 C 13 140.171 . . 1 . . 1418 . A 10 DT C6 . 34740 1 79 . 1 . 1 11 11 DA H1' H 1 6.617 0.005 . 1 . . 1196 . A 11 DA H1' . 34740 1 80 . 1 . 1 11 11 DA H2 H 1 8.371 0.005 . 1 . . 1445 . A 11 DA H2 . 34740 1 81 . 1 . 1 11 11 DA H2' H 1 2.985 0.001 . 1 . . 1321 . A 11 DA H2' . 34740 1 82 . 1 . 1 11 11 DA H2'' H 1 2.897 0.003 . 1 . . 1320 . A 11 DA H2'' . 34740 1 83 . 1 . 1 11 11 DA H3' H 1 5.070 0.002 . 1 . . 1243 . A 11 DA H3' . 34740 1 84 . 1 . 1 11 11 DA H8 H 1 8.559 0.004 . 1 . . 1195 . A 11 DA H8 . 34740 1 85 . 1 . 1 11 11 DA C2 C 13 154.373 . . 1 . . 1446 . A 11 DA C2 . 34740 1 86 . 1 . 1 11 11 DA C8 C 13 143.504 . . 1 . . 1410 . A 11 DA C8 . 34740 1 87 . 1 . 1 12 12 DG H1 H 1 11.658 0.005 . 1 . . 1208 . A 12 DG H1 . 34740 1 88 . 1 . 1 12 12 DG H1' H 1 6.049 0.003 . 1 . . 1218 . A 12 DG H1' . 34740 1 89 . 1 . 1 12 12 DG H2' H 1 2.549 0.003 . 1 . . 1327 . A 12 DG H2' . 34740 1 90 . 1 . 1 12 12 DG H2'' H 1 2.854 0.002 . 1 . . 1328 . A 12 DG H2'' . 34740 1 91 . 1 . 1 12 12 DG H3' H 1 4.901 0.004 . 1 . . 1242 . A 12 DG H3' . 34740 1 92 . 1 . 1 12 12 DG H8 H 1 7.924 0.001 . 1 . . 1198 . A 12 DG H8 . 34740 1 93 . 1 . 1 12 12 DG C8 C 13 138.269 . . 1 . . 1435 . A 12 DG C8 . 34740 1 94 . 1 . 1 13 13 DG H1 H 1 11.079 0.002 . 1 . . 1209 . A 13 DG H1 . 34740 1 95 . 1 . 1 13 13 DG H1' H 1 6.121 0.004 . 1 . . 1221 . A 13 DG H1' . 34740 1 96 . 1 . 1 13 13 DG H2' H 1 2.546 0.004 . 1 . . 2502 . A 13 DG H2' . 34740 1 97 . 1 . 1 13 13 DG H2'' H 1 2.910 0.004 . 1 . . 1330 . A 13 DG H2'' . 34740 1 98 . 1 . 1 13 13 DG H3' H 1 4.998 0.002 . 1 . . 1387 . A 13 DG H3' . 34740 1 99 . 1 . 1 13 13 DG H8 H 1 7.662 0.003 . 1 . . 1219 . A 13 DG H8 . 34740 1 100 . 1 . 1 13 13 DG C8 C 13 138.011 . . 1 . . 2506 . A 13 DG C8 . 34740 1 101 . 1 . 1 14 14 DG H1 H 1 10.459 0.002 . 1 . . 1246 . A 14 DG H1 . 34740 1 102 . 1 . 1 14 14 DG H1' H 1 6.101 0.002 . 1 . . 2501 . A 14 DG H1' . 34740 1 103 . 1 . 1 14 14 DG H2' H 1 2.815 0.004 . 1 . . 2500 . A 14 DG H2' . 34740 1 104 . 1 . 1 14 14 DG H2'' H 1 2.758 0.004 . 1 . . 2499 . A 14 DG H2'' . 34740 1 105 . 1 . 1 14 14 DG H3' H 1 5.215 0.001 . 1 . . 2498 . A 14 DG H3' . 34740 1 106 . 1 . 1 14 14 DG H8 H 1 7.668 0.003 . 1 . . 1217 . A 14 DG H8 . 34740 1 107 . 1 . 1 14 14 DG C8 C 13 138.006 . . 1 . . 2505 . A 14 DG C8 . 34740 1 108 . 1 . 1 15 15 DT H1' H 1 6.478 0.002 . 1 . . 1334 . A 15 DT H1' . 34740 1 109 . 1 . 1 15 15 DT H2' H 1 2.471 0.003 . 1 . . 1339 . A 15 DT H2' . 34740 1 110 . 1 . 1 15 15 DT H2'' H 1 2.638 0.002 . 1 . . 1340 . A 15 DT H2'' . 34740 1 111 . 1 . 1 15 15 DT H3' H 1 5.034 0.002 . 1 . . 1385 . A 15 DT H3' . 34740 1 112 . 1 . 1 15 15 DT H6 H 1 7.843 0.001 . 1 . . 1333 . A 15 DT H6 . 34740 1 113 . 1 . 1 15 15 DT H71 H 1 1.998 0.001 . 1 . . 1336 . A 15 DT H71 . 34740 1 114 . 1 . 1 15 15 DT H72 H 1 1.998 0.001 . 1 . . 1336 . A 15 DT H72 . 34740 1 115 . 1 . 1 15 15 DT H73 H 1 1.998 0.001 . 1 . . 1336 . A 15 DT H73 . 34740 1 116 . 1 . 1 15 15 DT C6 C 13 139.937 . . 1 . . 1416 . A 15 DT C6 . 34740 1 117 . 1 . 1 16 16 DG H1 H 1 11.083 0.003 . 1 . . 1230 . A 16 DG H1 . 34740 1 118 . 1 . 1 16 16 DG H1' H 1 5.953 0.004 . 1 . . 1244 . A 16 DG H1' . 34740 1 119 . 1 . 1 16 16 DG H2' H 1 2.322 0.004 . 1 . . 2495 . A 16 DG H2' . 34740 1 120 . 1 . 1 16 16 DG H2'' H 1 2.729 0.004 . 1 . . 1350 . A 16 DG H2'' . 34740 1 121 . 1 . 1 16 16 DG H3' H 1 4.959 0.004 . 1 . . 1389 . A 16 DG H3' . 34740 1 122 . 1 . 1 16 16 DG H8 H 1 7.786 0.002 . 1 . . 1207 . A 16 DG H8 . 34740 1 123 . 1 . 1 16 16 DG C8 C 13 137.803 . . 1 . . 1438 . A 16 DG C8 . 34740 1 124 . 1 . 1 17 17 DG H1 H 1 11.000 0.003 . 1 . . 1225 . A 17 DG H1 . 34740 1 125 . 1 . 1 17 17 DG H1' H 1 5.963 0.002 . 1 . . 1249 . A 17 DG H1' . 34740 1 126 . 1 . 1 17 17 DG H2' H 1 2.566 0.003 . 1 . . 1355 . A 17 DG H2' . 34740 1 127 . 1 . 1 17 17 DG H2'' H 1 2.848 0.001 . 1 . . 2504 . A 17 DG H2'' . 34740 1 128 . 1 . 1 17 17 DG H3' H 1 5.055 0.001 . 1 . . 1390 . A 17 DG H3' . 34740 1 129 . 1 . 1 17 17 DG H8 H 1 7.656 0.001 . 1 . . 1247 . A 17 DG H8 . 34740 1 130 . 1 . 1 17 17 DG C8 C 13 138.023 0.018 . 1 . . 2471 . A 17 DG C8 . 34740 1 131 . 1 . 1 18 18 DG H1 H 1 10.406 0.001 . 1 . . 1266 . A 18 DG H1 . 34740 1 132 . 1 . 1 18 18 DG H1' H 1 5.936 0.002 . 1 . . 2497 . A 18 DG H1' . 34740 1 133 . 1 . 1 18 18 DG H2' H 1 2.850 0.001 . 1 . . 1353 . A 18 DG H2' . 34740 1 134 . 1 . 1 18 18 DG H2'' H 1 2.796 0.003 . 1 . . 1352 . A 18 DG H2'' . 34740 1 135 . 1 . 1 18 18 DG H3' H 1 5.191 0.002 . 1 . . 2496 . A 18 DG H3' . 34740 1 136 . 1 . 1 18 18 DG H8 H 1 7.772 0.002 . 1 . . 1248 . A 18 DG H8 . 34740 1 137 . 1 . 1 18 18 DG C8 C 13 138.128 0.015 . 1 . . 2503 . A 18 DG C8 . 34740 1 138 . 1 . 1 19 19 DC H1' H 1 5.709 0.004 . 1 . . 1191 . A 19 DC H1' . 34740 1 139 . 1 . 1 19 19 DC H2' H 1 2.203 0.003 . 1 . . 1452 . A 19 DC H2' . 34740 1 140 . 1 . 1 19 19 DC H2'' H 1 2.247 0.003 . 1 . . 1453 . A 19 DC H2'' . 34740 1 141 . 1 . 1 19 19 DC H3' H 1 4.798 0.002 . 1 . . 1392 . A 19 DC H3' . 34740 1 142 . 1 . 1 19 19 DC H5 H 1 5.582 0.002 . 1 . . 1178 . A 19 DC H5 . 34740 1 143 . 1 . 1 19 19 DC H6 H 1 7.618 0.001 . 1 . . 1177 . A 19 DC H6 . 34740 1 144 . 1 . 1 19 19 DC H41 H 1 6.493 0.003 . 1 . . 1360 . A 19 DC H41 . 34740 1 145 . 1 . 1 19 19 DC H42 H 1 7.289 0.002 . 1 . . 1366 . A 19 DC H42 . 34740 1 146 . 1 . 1 19 19 DC C6 C 13 143.242 . . 1 . . 1419 . A 19 DC C6 . 34740 1 147 . 1 . 1 20 20 DT H1' H 1 5.312 0.004 . 1 . . 1188 . A 20 DT H1' . 34740 1 148 . 1 . 1 20 20 DT H2' H 1 2.026 0.002 . 1 . . 1284 . A 20 DT H2' . 34740 1 149 . 1 . 1 20 20 DT H2'' H 1 2.254 0.001 . 1 . . 1285 . A 20 DT H2'' . 34740 1 150 . 1 . 1 20 20 DT H3 H 1 13.252 0.003 . 1 . . 1375 . A 20 DT H3 . 34740 1 151 . 1 . 1 20 20 DT H3' H 1 4.798 0.001 . 1 . . 1393 . A 20 DT H3' . 34740 1 152 . 1 . 1 20 20 DT H6 H 1 7.214 0.002 . 1 . . 1189 . A 20 DT H6 . 34740 1 153 . 1 . 1 20 20 DT H71 H 1 1.524 0.002 . 1 . . 1190 . A 20 DT H71 . 34740 1 154 . 1 . 1 20 20 DT H72 H 1 1.524 0.002 . 1 . . 1190 . A 20 DT H72 . 34740 1 155 . 1 . 1 20 20 DT H73 H 1 1.524 0.002 . 1 . . 1190 . A 20 DT H73 . 34740 1 156 . 1 . 1 20 20 DT C6 C 13 139.458 . . 1 . . 1431 . A 20 DT C6 . 34740 1 157 . 1 . 1 21 21 DA H1' H 1 5.942 0.004 . 1 . . 1187 . A 21 DA H1' . 34740 1 158 . 1 . 1 21 21 DA H2 H 1 7.139 0.002 . 1 . . 1372 . A 21 DA H2 . 34740 1 159 . 1 . 1 21 21 DA H2' H 1 2.739 0.004 . 1 . . 1286 . A 21 DA H2' . 34740 1 160 . 1 . 1 21 21 DA H2'' H 1 2.822 0.005 . 1 . . 1287 . A 21 DA H2'' . 34740 1 161 . 1 . 1 21 21 DA H3' H 1 4.977 0.001 . 1 . . 1394 . A 21 DA H3' . 34740 1 162 . 1 . 1 21 21 DA H8 H 1 8.159 0.002 . 1 . . 1186 . A 21 DA H8 . 34740 1 163 . 1 . 1 21 21 DA C2 C 13 153.841 . . 1 . . 1448 . A 21 DA C2 . 34740 1 164 . 1 . 1 21 21 DA C8 C 13 141.809 . . 1 . . 1411 . A 21 DA C8 . 34740 1 165 . 1 . 1 22 22 DG H1 H 1 12.938 0.004 . 1 . . 1368 . A 22 DG H1 . 34740 1 166 . 1 . 1 22 22 DG H1' H 1 5.694 0.004 . 1 . . 1194 . A 22 DG H1' . 34740 1 167 . 1 . 1 22 22 DG H2' H 1 2.361 0.004 . 1 . . 1293 . A 22 DG H2' . 34740 1 168 . 1 . 1 22 22 DG H2'' H 1 2.581 0.002 . 1 . . 1399 . A 22 DG H2'' . 34740 1 169 . 1 . 1 22 22 DG H3' H 1 4.750 0.001 . 1 . . 1397 . A 22 DG H3' . 34740 1 170 . 1 . 1 22 22 DG H8 H 1 7.495 0.001 . 1 . . 1398 . A 22 DG H8 . 34740 1 171 . 1 . 1 22 22 DG C8 C 13 137.115 . . 1 . . 1434 . A 22 DG C8 . 34740 1 172 . 1 . 1 23 23 DT H1' H 1 5.826 0.003 . 1 . . 1193 . A 23 DT H1' . 34740 1 173 . 1 . 1 23 23 DT H2' H 1 1.906 0.002 . 1 . . 1292 . A 23 DT H2' . 34740 1 174 . 1 . 1 23 23 DT H2'' H 1 2.312 0.002 . 1 . . 1291 . A 23 DT H2'' . 34740 1 175 . 1 . 1 23 23 DT H3 H 1 13.524 0.002 . 1 . . 1371 . A 23 DT H3 . 34740 1 176 . 1 . 1 23 23 DT H3' H 1 4.695 0.0 . 1 . . 1396 . A 23 DT H3' . 34740 1 177 . 1 . 1 23 23 DT H6 H 1 7.091 0.002 . 1 . . 1176 . A 23 DT H6 . 34740 1 178 . 1 . 1 23 23 DT H71 H 1 1.186 0.003 . 1 . . 1289 . A 23 DT H71 . 34740 1 179 . 1 . 1 23 23 DT H72 H 1 1.186 0.003 . 1 . . 1289 . A 23 DT H72 . 34740 1 180 . 1 . 1 23 23 DT H73 H 1 1.186 0.003 . 1 . . 1289 . A 23 DT H73 . 34740 1 181 . 1 . 1 23 23 DT C6 C 13 139.041 . . 1 . . 1430 . A 23 DT C6 . 34740 1 182 . 1 . 1 24 24 DC H1' H 1 5.576 0.005 . 1 . . 1179 . A 24 DC H1' . 34740 1 183 . 1 . 1 24 24 DC H2' H 1 1.707 0.002 . 1 . . 1288 . A 24 DC H2' . 34740 1 184 . 1 . 1 24 24 DC H2'' H 1 2.176 0.002 . 1 . . 1290 . A 24 DC H2'' . 34740 1 185 . 1 . 1 24 24 DC H3' H 1 4.697 0.003 . 1 . . 1395 . A 24 DC H3' . 34740 1 186 . 1 . 1 24 24 DC H5 H 1 5.565 0.002 . 1 . . 1175 . A 24 DC H5 . 34740 1 187 . 1 . 1 24 24 DC H6 H 1 7.284 0.003 . 1 . . 1174 . A 24 DC H6 . 34740 1 188 . 1 . 1 24 24 DC H41 H 1 6.889 0.002 . 1 . . 1364 . A 24 DC H41 . 34740 1 189 . 1 . 1 24 24 DC H42 H 1 8.454 0.001 . 1 . . 1365 . A 24 DC H42 . 34740 1 190 . 1 . 1 24 24 DC C6 C 13 143.552 . . 1 . . 1420 . A 24 DC C6 . 34740 1 191 . 1 . 1 25 25 DA H1' H 1 6.140 0.002 . 1 . . 1181 . A 25 DA H1' . 34740 1 192 . 1 . 1 25 25 DA H2 H 1 7.862 0.001 . 1 . . 1451 . A 25 DA H2 . 34740 1 193 . 1 . 1 25 25 DA H2' H 1 2.665 0.001 . 1 . . 1295 . A 25 DA H2' . 34740 1 194 . 1 . 1 25 25 DA H2'' H 1 2.507 0.002 . 1 . . 1294 . A 25 DA H2'' . 34740 1 195 . 1 . 1 25 25 DA H3' H 1 4.927 0.003 . 1 . . 1400 . A 25 DA H3' . 34740 1 196 . 1 . 1 25 25 DA H8 H 1 8.131 0.002 . 1 . . 1180 . A 25 DA H8 . 34740 1 197 . 1 . 1 25 25 DA C2 C 13 154.893 . . 1 . . 1450 . A 25 DA C2 . 34740 1 198 . 1 . 1 25 25 DA C8 C 13 142.205 . . 1 . . 1412 . A 25 DA C8 . 34740 1 199 . 1 . 1 26 26 DT H1' H 1 5.986 0.003 . 1 . . 1183 . A 26 DT H1' . 34740 1 200 . 1 . 1 26 26 DT H2' H 1 2.033 0.003 . 1 . . 1280 . A 26 DT H2' . 34740 1 201 . 1 . 1 26 26 DT H2'' H 1 2.292 0.002 . 1 . . 1296 . A 26 DT H2'' . 34740 1 202 . 1 . 1 26 26 DT H3' H 1 4.967 0.002 . 1 . . 1401 . A 26 DT H3' . 34740 1 203 . 1 . 1 26 26 DT H6 H 1 7.494 0.002 . 1 . . 1182 . A 26 DT H6 . 34740 1 204 . 1 . 1 26 26 DT H71 H 1 1.738 0.002 . 1 . . 1279 . A 26 DT H71 . 34740 1 205 . 1 . 1 26 26 DT H72 H 1 1.738 0.002 . 1 . . 1279 . A 26 DT H72 . 34740 1 206 . 1 . 1 26 26 DT H73 H 1 1.738 0.002 . 1 . . 1279 . A 26 DT H73 . 34740 1 207 . 1 . 1 26 26 DT C6 C 13 139.358 . . 1 . . 1421 . A 26 DT C6 . 34740 1 208 . 1 . 1 27 27 DT H1' H 1 5.712 0.003 . 1 . . 1185 . A 27 DT H1' . 34740 1 209 . 1 . 1 27 27 DT H2' H 1 1.913 0.004 . 1 . . 1281 . A 27 DT H2' . 34740 1 210 . 1 . 1 27 27 DT H2'' H 1 2.165 0.001 . 1 . . 1297 . A 27 DT H2'' . 34740 1 211 . 1 . 1 27 27 DT H3' H 1 4.577 0.002 . 1 . . 1405 . A 27 DT H3' . 34740 1 212 . 1 . 1 27 27 DT H6 H 1 7.307 0.002 . 1 . . 1184 . A 27 DT H6 . 34740 1 213 . 1 . 1 27 27 DT H71 H 1 1.568 0.002 . 1 . . 1278 . A 27 DT H71 . 34740 1 214 . 1 . 1 27 27 DT H72 H 1 1.568 0.002 . 1 . . 1278 . A 27 DT H72 . 34740 1 215 . 1 . 1 27 27 DT H73 H 1 1.568 0.002 . 1 . . 1278 . A 27 DT H73 . 34740 1 216 . 1 . 1 27 27 DT C6 C 13 139.416 . . 1 . . 1424 . A 27 DT C6 . 34740 1 217 . 1 . 1 28 28 DT H1' H 1 5.945 0.003 . 1 . . 1257 . A 28 DT H1' . 34740 1 218 . 1 . 1 28 28 DT H2' H 1 2.135 0.002 . 1 . . 1298 . A 28 DT H2' . 34740 1 219 . 1 . 1 28 28 DT H2'' H 1 2.346 0.002 . 1 . . 1299 . A 28 DT H2'' . 34740 1 220 . 1 . 1 28 28 DT H3' H 1 4.671 . . 1 . . 1402 . A 28 DT H3' . 34740 1 221 . 1 . 1 28 28 DT H6 H 1 7.372 0.001 . 1 . . 1258 . A 28 DT H6 . 34740 1 222 . 1 . 1 28 28 DT H71 H 1 1.592 0.001 . 1 . . 1277 . A 28 DT H71 . 34740 1 223 . 1 . 1 28 28 DT H72 H 1 1.592 0.001 . 1 . . 1277 . A 28 DT H72 . 34740 1 224 . 1 . 1 28 28 DT H73 H 1 1.592 0.001 . 1 . . 1277 . A 28 DT H73 . 34740 1 225 . 1 . 1 28 28 DT C6 C 13 139.565 . . 1 . . 1422 . A 28 DT C6 . 34740 1 226 . 1 . 1 29 29 DT H1' H 1 5.699 0.004 . 1 . . 1255 . A 29 DT H1' . 34740 1 227 . 1 . 1 29 29 DT H2' H 1 2.051 0.005 . 1 . . 1300 . A 29 DT H2' . 34740 1 228 . 1 . 1 29 29 DT H2'' H 1 2.365 0.004 . 1 . . 1301 . A 29 DT H2'' . 34740 1 229 . 1 . 1 29 29 DT H3' H 1 4.657 0.004 . 1 . . 1403 . A 29 DT H3' . 34740 1 230 . 1 . 1 29 29 DT H6 H 1 7.333 0.001 . 1 . . 1256 . A 29 DT H6 . 34740 1 231 . 1 . 1 29 29 DT H71 H 1 1.771 0.002 . 1 . . 1283 . A 29 DT H71 . 34740 1 232 . 1 . 1 29 29 DT H72 H 1 1.771 0.002 . 1 . . 1283 . A 29 DT H72 . 34740 1 233 . 1 . 1 29 29 DT H73 H 1 1.771 0.002 . 1 . . 1283 . A 29 DT H73 . 34740 1 234 . 1 . 1 29 29 DT C6 C 13 139.479 . . 1 . . 1423 . A 29 DT C6 . 34740 1 235 . 1 . 1 30 30 DG H1 H 1 12.553 0.007 . 1 . . 1369 . A 30 DG H1 . 34740 1 236 . 1 . 1 30 30 DG H1' H 1 5.504 0.001 . 1 . . 1253 . A 30 DG H1' . 34740 1 237 . 1 . 1 30 30 DG H2' H 1 2.614 0.006 . 1 . . 1302 . A 30 DG H2' . 34740 1 238 . 1 . 1 30 30 DG H2'' H 1 2.701 0.002 . 1 . . 1303 . A 30 DG H2'' . 34740 1 239 . 1 . 1 30 30 DG H3' H 1 4.909 0.001 . 1 . . 1406 . A 30 DG H3' . 34740 1 240 . 1 . 1 30 30 DG H8 H 1 7.871 0.001 . 1 . . 1254 . A 30 DG H8 . 34740 1 241 . 1 . 1 30 30 DG C8 C 13 138.374 . . 1 . . 1443 . A 30 DG C8 . 34740 1 242 . 1 . 1 31 31 DA H1' H 1 6.145 0.003 . 1 . . 1251 . A 31 DA H1' . 34740 1 243 . 1 . 1 31 31 DA H2 H 1 7.722 0.002 . 1 . . 1370 . A 31 DA H2 . 34740 1 244 . 1 . 1 31 31 DA H2' H 1 2.591 0.003 . 1 . . 1305 . A 31 DA H2' . 34740 1 245 . 1 . 1 31 31 DA H2'' H 1 2.774 0.002 . 1 . . 1304 . A 31 DA H2'' . 34740 1 246 . 1 . 1 31 31 DA H3' H 1 4.925 0.001 . 1 . . 1409 . A 31 DA H3' . 34740 1 247 . 1 . 1 31 31 DA H8 H 1 8.119 0.003 . 1 . . 1252 . A 31 DA H8 . 34740 1 248 . 1 . 1 31 31 DA C2 C 13 155.026 . . 1 . . 1447 . A 31 DA C2 . 34740 1 249 . 1 . 1 31 31 DA C8 C 13 142.161 . . 1 . . 1413 . A 31 DA C8 . 34740 1 250 . 1 . 1 32 32 DC H1' H 1 5.616 0.003 . 1 . . 1261 . A 32 DC H1' . 34740 1 251 . 1 . 1 32 32 DC H2' H 1 1.675 0.005 . 1 . . 1306 . A 32 DC H2' . 34740 1 252 . 1 . 1 32 32 DC H2'' H 1 2.176 0.003 . 1 . . 1307 . A 32 DC H2'' . 34740 1 253 . 1 . 1 32 32 DC H3' H 1 4.520 0.002 . 1 . . 1408 . A 32 DC H3' . 34740 1 254 . 1 . 1 32 32 DC H5 H 1 5.052 0.003 . 1 . . 1173 . A 32 DC H5 . 34740 1 255 . 1 . 1 32 32 DC H6 H 1 7.093 0.002 . 1 . . 1172 . A 32 DC H6 . 34740 1 256 . 1 . 1 32 32 DC H41 H 1 6.455 0.003 . 1 . . 1363 . A 32 DC H41 . 34740 1 257 . 1 . 1 32 32 DC H42 H 1 7.869 0.006 . 1 . . 1367 . A 32 DC H42 . 34740 1 258 . 1 . 1 32 32 DC C6 C 13 141.831 . . 1 . . 1428 . A 32 DC C6 . 34740 1 259 . 1 . 1 33 33 DT H1' H 1 5.093 0.003 . 1 . . 1260 . A 33 DT H1' . 34740 1 260 . 1 . 1 33 33 DT H2' H 1 1.662 0.003 . 1 . . 1309 . A 33 DT H2' . 34740 1 261 . 1 . 1 33 33 DT H2'' H 1 1.831 0.002 . 1 . . 1310 . A 33 DT H2'' . 34740 1 262 . 1 . 1 33 33 DT H3 H 1 13.456 0.002 . 1 . . 1374 . A 33 DT H3 . 34740 1 263 . 1 . 1 33 33 DT H3' H 1 4.494 0.008 . 1 . . 1407 . A 33 DT H3' . 34740 1 264 . 1 . 1 33 33 DT H6 H 1 7.007 0.003 . 1 . . 1259 . A 33 DT H6 . 34740 1 265 . 1 . 1 33 33 DT H71 H 1 1.279 0.006 . 1 . . 1308 . A 33 DT H71 . 34740 1 266 . 1 . 1 33 33 DT H72 H 1 1.279 0.006 . 1 . . 1308 . A 33 DT H72 . 34740 1 267 . 1 . 1 33 33 DT H73 H 1 1.279 0.006 . 1 . . 1308 . A 33 DT H73 . 34740 1 268 . 1 . 1 33 33 DT C6 C 13 139.446 . . 1 . . 1427 . A 33 DT C6 . 34740 1 269 . 1 . 1 34 34 DA H1' H 1 5.585 0.001 . 1 . . 1263 . A 34 DA H1' . 34740 1 270 . 1 . 1 34 34 DA H2 H 1 7.220 0.001 . 1 . . 1373 . A 34 DA H2 . 34740 1 271 . 1 . 1 34 34 DA H2' H 1 2.097 0.005 . 1 . . 1311 . A 34 DA H2' . 34740 1 272 . 1 . 1 34 34 DA H2'' H 1 2.297 0.002 . 1 . . 1312 . A 34 DA H2'' . 34740 1 273 . 1 . 1 34 34 DA H3' H 1 4.692 . . 1 . . 1272 . A 34 DA H3' . 34740 1 274 . 1 . 1 34 34 DA H8 H 1 7.514 0.002 . 1 . . 1262 . A 34 DA H8 . 34740 1 275 . 1 . 1 34 34 DA C2 C 13 153.926 . . 1 . . 1449 . A 34 DA C2 . 34740 1 276 . 1 . 1 34 34 DA C8 C 13 141.369 . . 1 . . 1444 . A 34 DA C8 . 34740 1 277 . 1 . 1 35 35 DG H1 H 1 10.937 . . 1 . . 2493 . A 35 DG H1 . 34740 1 278 . 1 . 1 35 35 DG H1' H 1 5.331 0.002 . 1 . . 1265 . A 35 DG H1' . 34740 1 279 . 1 . 1 35 35 DG H2' H 1 2.444 0.003 . 1 . . 1313 . A 35 DG H2' . 34740 1 280 . 1 . 1 35 35 DG H2'' H 1 2.795 0.001 . 1 . . 1314 . A 35 DG H2'' . 34740 1 281 . 1 . 1 35 35 DG H3' H 1 4.987 0.003 . 1 . . 1271 . A 35 DG H3' . 34740 1 282 . 1 . 1 35 35 DG H8 H 1 7.049 0.002 . 1 . . 1264 . A 35 DG H8 . 34740 1 283 . 1 . 1 35 35 DG C8 C 13 136.978 . . 1 . . 1426 . A 35 DG C8 . 34740 1 284 . 1 . 1 36 36 DG H1 H 1 10.699 0.002 . 1 . . 1205 . A 36 DG H1 . 34740 1 285 . 1 . 1 36 36 DG H1' H 1 6.129 0.003 . 1 . . 1216 . A 36 DG H1' . 34740 1 286 . 1 . 1 36 36 DG H2' H 1 3.250 0.003 . 1 . . 1273 . A 36 DG H2' . 34740 1 287 . 1 . 1 36 36 DG H2'' H 1 2.548 0.003 . 1 . . 1274 . A 36 DG H2'' . 34740 1 288 . 1 . 1 36 36 DG H3' H 1 5.002 0.001 . 1 . . 1382 . A 36 DG H3' . 34740 1 289 . 1 . 1 36 36 DG H8 H 1 6.872 0.001 . 1 . . 1267 . A 36 DG H8 . 34740 1 290 . 1 . 1 36 36 DG C8 C 13 140.615 . . 1 . . 1425 . A 36 DG C8 . 34740 1 stop_ save_