data_34665 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34665 _Entry.Title ; Solution structure of 1:1 complex of an indoloquinoline derivative SYUIQ-5 to parallel quadruplex-duplex (Q-D) hybrid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-06 _Entry.Accession_date 2021-09-06 _Entry.Last_release_date 2021-09-09 _Entry.Original_release_date 2021-09-09 _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. . . 34665 2 K. Weisz K. . . . 34665 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34665 G-quadruplex . 34665 'Quadruplex-duplex junction' . 34665 SYUIQ-5 . 34665 complex . 34665 duplex . 34665 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34665 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 37 34665 '1H chemical shifts' 236 34665 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 . . 2022-06-09 2021-09-09 update BMRB 'update entry citation' 34665 1 . . 2021-12-17 2021-09-09 original author 'original release' 34665 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7PNG 'BMRB Entry Tracking System' 34665 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34665 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34905232 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Indoloquinoline Ligands Favor Intercalation at Quadruplex-Duplex Interfaces ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume 28 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3765 _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 e202103718 _Citation.Page_last e202103718 _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. . . 34665 1 2 K. Weisz K. . . . 34665 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34665 _Assembly.ID 1 _Assembly.Name 'DNA (37-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 . . . . . . 34665 1 2 unit_2 2 $entity_2 B A no . . . . . . 34665 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34665 _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 man _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 . 34665 1 2 . DT . 34665 1 3 . DA . 34665 1 4 . DG . 34665 1 5 . DG . 34665 1 6 . DT . 34665 1 7 . DG . 34665 1 8 . DG . 34665 1 9 . DG . 34665 1 10 . DT . 34665 1 11 . DA . 34665 1 12 . DG . 34665 1 13 . DG . 34665 1 14 . DG . 34665 1 15 . DT . 34665 1 16 . DG . 34665 1 17 . DG . 34665 1 18 . DG . 34665 1 19 . DC . 34665 1 20 . DT . 34665 1 21 . DA . 34665 1 22 . DG . 34665 1 23 . DT . 34665 1 24 . DC . 34665 1 25 . DA . 34665 1 26 . DT . 34665 1 27 . DT . 34665 1 28 . DT . 34665 1 29 . DT . 34665 1 30 . DG . 34665 1 31 . DA . 34665 1 32 . DC . 34665 1 33 . DT . 34665 1 34 . DA . 34665 1 35 . DG . 34665 1 36 . DG . 34665 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 34665 1 . DT 2 2 34665 1 . DA 3 3 34665 1 . DG 4 4 34665 1 . DG 5 5 34665 1 . DT 6 6 34665 1 . DG 7 7 34665 1 . DG 8 8 34665 1 . DG 9 9 34665 1 . DT 10 10 34665 1 . DA 11 11 34665 1 . DG 12 12 34665 1 . DG 13 13 34665 1 . DG 14 14 34665 1 . DT 15 15 34665 1 . DG 16 16 34665 1 . DG 17 17 34665 1 . DG 18 18 34665 1 . DC 19 19 34665 1 . DT 20 20 34665 1 . DA 21 21 34665 1 . DG 22 22 34665 1 . DT 23 23 34665 1 . DC 24 24 34665 1 . DA 25 25 34665 1 . DT 26 26 34665 1 . DT 27 27 34665 1 . DT 28 28 34665 1 . DT 29 29 34665 1 . DG 30 30 34665 1 . DA 31 31 34665 1 . DC 32 32 34665 1 . DT 33 33 34665 1 . DA 34 34 34665 1 . DG 35 35 34665 1 . DG 36 36 34665 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34665 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 320.431 _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 1 101 7V5 . 34665 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 34665 _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 . . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34665 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 34665 _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 . 'recombinant technology' 'synthetic construct' . . 32630 synthetic construct . . . . . . . . . . 34665 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_7V5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_7V5 _Chem_comp.Entry_ID 34665 _Chem_comp.ID 7V5 _Chem_comp.Provenance . _Chem_comp.Name ~{N}-(5~{H}-indolo[3,2-b]quinolin-11-yl)-~{N}',~{N}'-dimethyl-propane-1,3-diamine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 7V5 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C20 H24 N4 2' _Chem_comp.Formula_weight 320.431 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_THM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THM _Chem_comp.Entry_ID 34665 _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 34665 THM CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34665 THM CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 34665 THM CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O SMILES CACTVS 3.341 34665 THM IQFYYKKMVGJFEH-XLPZGREQSA-N InChIKey InChI 1.03 34665 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 34665 THM O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO SMILES ACDLabs 10.04 34665 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 34665 THM thymidine 'SYSTEMATIC NAME' ACDLabs 10.04 34665 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 . 34665 THM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 16.780 . 95.210 . 45.165 . 1.208 0.202 -3.574 2 . 34665 THM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 17.626 . 96.447 . 45.302 . 0.116 -0.463 -2.735 3 . 34665 THM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 18.982 . 96.128 . 45.630 . 0.600 -0.760 -1.406 4 . 34665 THM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 17.760 . 97.332 . 44.178 . -1.055 0.519 -2.484 5 . 34665 THM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 18.323 . 98.514 . 44.657 . -1.993 0.481 -3.562 6 . 34665 THM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 18.903 . 96.738 . 43.506 . -1.681 -0.046 -1.186 7 . 34665 THM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 19.875 . 96.449 . 44.597 . -0.554 -0.889 -0.560 8 . 34665 THM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 20.731 . 95.216 . 44.411 . -0.246 -0.391 0.782 9 . 34665 THM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 22.075 . 95.429 . 44.582 . 0.165 0.879 0.943 10 . 34665 THM O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 22.533 . 96.539 . 44.822 . 0.278 1.600 -0.029 11 . 34665 THM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 22.877 . 94.370 . 44.420 . 0.454 1.363 2.165 12 . 34665 THM C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 22.432 . 93.082 . 44.088 . 0.329 0.578 3.254 13 . 34665 THM O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 23.259 . 92.155 . 43.945 . 0.590 1.015 4.360 14 . 34665 THM C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 20.989 . 92.899 . 43.924 . -0.098 -0.762 3.099 15 . 34665 THM C5M C5M C5M C5M . C . . N 0 . . . 1 N N . . . . 20.433 . 91.458 . 43.577 . -0.241 -1.662 4.299 16 . 34665 THM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 20.205 . 93.954 . 44.081 . -0.382 -1.222 1.861 17 . 34665 THM HO5' HO5' HO5' *HO5 . H . . N 0 . . . 0 N N . . . . 16.545 . 93.653 . 43.924 . 2.939 -0.266 -4.322 18 . 34665 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 . 34665 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 . 34665 THM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 17.039 . 96.972 . 46.091 . -0.241 -1.370 -3.222 21 . 34665 THM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 16.814 . 97.484 . 43.606 . -0.686 1.532 -2.328 22 . 34665 THM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 18.411 . 99.099 . 43.913 . -2.738 1.040 -3.303 23 . 34665 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 . 34665 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 . 34665 THM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 20.593 . 97.293 . 44.715 . -0.859 -1.934 -0.506 26 . 34665 THM HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 23.871 . 94.552 . 44.555 . 0.750 2.281 2.263 27 . 34665 THM HM51 HM51 HM51 1HM5 . H . . N 0 . . . 0 N N . . . . 19.333 . 91.318 . 43.452 . 0.031 -1.112 5.200 28 . 34665 THM HM52 HM52 HM52 2HM5 . H . . N 0 . . . 0 N N . . . . 20.948 . 91.085 . 42.661 . -1.275 -1.999 4.378 29 . 34665 THM HM53 HM53 HM53 3HM5 . H . . N 0 . . . 0 N N . . . . 20.801 . 90.736 . 44.343 . 0.414 -2.525 4.186 30 . 34665 THM H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 19.124 . 93.783 . 43.938 . -0.713 -2.240 1.723 31 . 34665 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 . 34665 THM 2 . SING O5' HO5' N N 2 . 34665 THM 3 . SING C5' C4' N N 3 . 34665 THM 4 . SING C5' H5'1 N N 4 . 34665 THM 5 . SING C5' H5'2 N N 5 . 34665 THM 6 . SING C4' O4' N N 6 . 34665 THM 7 . SING C4' C3' N N 7 . 34665 THM 8 . SING C4' H4' N N 8 . 34665 THM 9 . SING O4' C1' N N 9 . 34665 THM 10 . SING C3' O3' N N 10 . 34665 THM 11 . SING C3' C2' N N 11 . 34665 THM 12 . SING C3' H3' N N 12 . 34665 THM 13 . SING O3' HO3' N N 13 . 34665 THM 14 . SING C2' C1' N N 14 . 34665 THM 15 . SING C2' H2'1 N N 15 . 34665 THM 16 . SING C2' H2'2 N N 16 . 34665 THM 17 . SING C1' N1 N N 17 . 34665 THM 18 . SING C1' H1' N N 18 . 34665 THM 19 . SING N1 C2 N N 19 . 34665 THM 20 . SING N1 C6 N N 20 . 34665 THM 21 . DOUB C2 O2 N N 21 . 34665 THM 22 . SING C2 N3 N N 22 . 34665 THM 23 . SING N3 C4 N N 23 . 34665 THM 24 . SING N3 HN3 N N 24 . 34665 THM 25 . DOUB C4 O4 N N 25 . 34665 THM 26 . SING C4 C5 N N 26 . 34665 THM 27 . SING C5 C5M N N 27 . 34665 THM 28 . DOUB C5 C6 N N 28 . 34665 THM 29 . SING C5M HM51 N N 29 . 34665 THM 30 . SING C5M HM52 N N 30 . 34665 THM 31 . SING C5M HM53 N N 31 . 34665 THM 32 . SING C6 H6 N N 32 . 34665 THM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34665 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 0 DNA, 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 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34665 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34665 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 34665 _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 34665 1 pH 7.0 . pH 34665 1 pressure 1 . atm 34665 1 temperature 303 . K 34665 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34665 _Software.ID 1 _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 . . 34665 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34665 1 'data analysis' . 34665 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34665 _Software.ID 2 _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' . . 34665 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34665 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34665 _Software.ID 3 _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' . . 34665 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34665 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34665 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version 16 _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' . . 34665 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34665 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 34665 _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 34665 _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 . . . 34665 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 34665 _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-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34665 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34665 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34665 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34665 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 34665 _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 C 13 water protons . . . . ppm 4.73 internal indirect 0.25144953 . . . . . 34665 1 H 1 water protons . . . . ppm 4.73 internal direct 1 . . . . . 34665 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 34665 _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-13C HSQC aromatic' . . . 34665 1 2 '2D DQF-COSY' . . . 34665 1 3 '2D 1H-1H NOESY' . . . 34665 1 4 '2D 1H-1H TOCSY' . . . 34665 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 5.747 0.003 . 1 . . 717 . A 1 THM H1' . 34665 1 2 . 1 . 1 1 1 THM H2'1 H 1 2.017 0.003 . 1 . . 908 . A 1 THM H2'1 . 34665 1 3 . 1 . 1 1 1 THM H2'2 H 1 2.212 0.003 . 1 . . 714 . A 1 THM H2'2 . 34665 1 4 . 1 . 1 1 1 THM H3' H 1 4.432 0.001 . 1 . . 876 . A 1 THM H3' . 34665 1 5 . 1 . 1 1 1 THM H6 H 1 7.362 0.001 . 1 . . 713 . A 1 THM H6 . 34665 1 6 . 1 . 1 1 1 THM H71 H 1 1.623 0.001 . 1 . . 772 . A 1 THM HM51 . 34665 1 7 . 1 . 1 1 1 THM H72 H 1 1.623 0.001 . 1 . . 772 . A 1 THM HM52 . 34665 1 8 . 1 . 1 1 1 THM H73 H 1 1.623 0.001 . 1 . . 772 . A 1 THM HM53 . 34665 1 9 . 1 . 1 1 1 THM C6 C 13 139.328 . . 1 . . 849 . A 1 THM C6 . 34665 1 10 . 1 . 1 2 2 DT H1' H 1 5.732 0.002 . 1 . . 710 . A 2 DT H1' . 34665 1 11 . 1 . 1 2 2 DT H2' H 1 1.611 0.003 . 1 . . 715 . A 2 DT H2' . 34665 1 12 . 1 . 1 2 2 DT H2'' H 1 2.081 0.002 . 1 . . 716 . A 2 DT H2'' . 34665 1 13 . 1 . 1 2 2 DT H3' H 1 4.515 0.001 . 1 . . 875 . A 2 DT H3' . 34665 1 14 . 1 . 1 2 2 DT H6 H 1 7.106 0.001 . 1 . . 711 . A 2 DT H6 . 34665 1 15 . 1 . 1 2 2 DT H71 H 1 1.518 0.001 . 1 . . 712 . A 2 DT H71 . 34665 1 16 . 1 . 1 2 2 DT H72 H 1 1.518 0.001 . 1 . . 712 . A 2 DT H72 . 34665 1 17 . 1 . 1 2 2 DT H73 H 1 1.518 0.001 . 1 . . 712 . A 2 DT H73 . 34665 1 18 . 1 . 1 2 2 DT C6 C 13 138.874 . . 1 . . 844 . A 2 DT C6 . 34665 1 19 . 1 . 1 3 3 DA H1' H 1 5.726 0.005 . 1 . . 707 . A 3 DA H1' . 34665 1 20 . 1 . 1 3 3 DA H2 H 1 7.775 0.001 . 1 . . 758 . A 3 DA H2 . 34665 1 21 . 1 . 1 3 3 DA H2' H 1 2.528 0.002 . 1 . . 775 . A 3 DA H2' . 34665 1 22 . 1 . 1 3 3 DA H2'' H 1 2.601 0.0 . 1 . . 776 . A 3 DA H2'' . 34665 1 23 . 1 . 1 3 3 DA H3' H 1 4.820 . . 1 . . 870 . A 3 DA H3' . 34665 1 24 . 1 . 1 3 3 DA H8 H 1 7.977 0.001 . 1 . . 709 . A 3 DA H8 . 34665 1 25 . 1 . 1 3 3 DA C2 C 13 154.505 . . 1 . . 920 . A 3 DA C2 . 34665 1 26 . 1 . 1 3 3 DA C8 C 13 141.710 . . 1 . . 843 . A 3 DA C8 . 34665 1 27 . 1 . 1 4 4 DG H1 H 1 11.343 0.003 . 1 . . 756 . A 4 DG H1 . 34665 1 28 . 1 . 1 4 4 DG H1' H 1 5.956 0.002 . 1 . . 739 . A 4 DG H1' . 34665 1 29 . 1 . 1 4 4 DG H2' H 1 2.513 0.005 . 1 . . 910 . A 4 DG H2' . 34665 1 30 . 1 . 1 4 4 DG H2'' H 1 2.825 0.002 . 1 . . 740 . A 4 DG H2'' . 34665 1 31 . 1 . 1 4 4 DG H3' H 1 4.900 0.001 . 1 . . 873 . A 4 DG H3' . 34665 1 32 . 1 . 1 4 4 DG H8 H 1 7.837 0.001 . 1 . . 708 . A 4 DG H8 . 34665 1 33 . 1 . 1 4 4 DG C8 C 13 137.728 . . 1 . . 864 . A 4 DG C8 . 34665 1 34 . 1 . 1 5 5 DG H1 H 1 11.178 0.012 . 1 . . 757 . A 5 DG H1 . 34665 1 35 . 1 . 1 5 5 DG H1' H 1 5.980 0.002 . 1 . . 742 . A 5 DG H1' . 34665 1 36 . 1 . 1 5 5 DG H2' H 1 2.584 0.003 . 1 . . 911 . A 5 DG H2' . 34665 1 37 . 1 . 1 5 5 DG H2'' H 1 2.389 0.001 . 1 . . 912 . A 5 DG H2'' . 34665 1 38 . 1 . 1 5 5 DG H3' H 1 4.997 0.002 . 1 . . 874 . A 5 DG H3' . 34665 1 39 . 1 . 1 5 5 DG H8 H 1 7.493 0.001 . 1 . . 741 . A 5 DG H8 . 34665 1 40 . 1 . 1 5 5 DG C8 C 13 137.201 . . 1 . . 865 . A 5 DG C8 . 34665 1 41 . 1 . 1 6 6 DT H1' H 1 6.505 0.001 . 1 . . 733 . A 6 DT H1' . 34665 1 42 . 1 . 1 6 6 DT H2' H 1 2.479 . . 1 . . 789 . A 6 DT H2' . 34665 1 43 . 1 . 1 6 6 DT H2'' H 1 2.672 . . 1 . . 790 . A 6 DT H2'' . 34665 1 44 . 1 . 1 6 6 DT H3' H 1 5.083 0.001 . 1 . . 882 . A 6 DT H3' . 34665 1 45 . 1 . 1 6 6 DT H6 H 1 7.850 0.001 . 1 . . 732 . A 6 DT H6 . 34665 1 46 . 1 . 1 6 6 DT H71 H 1 1.989 0.0 . 1 . . 768 . A 6 DT H71 . 34665 1 47 . 1 . 1 6 6 DT H72 H 1 1.989 0.0 . 1 . . 768 . A 6 DT H72 . 34665 1 48 . 1 . 1 6 6 DT H73 H 1 1.989 0.0 . 1 . . 768 . A 6 DT H73 . 34665 1 49 . 1 . 1 6 6 DT C6 C 13 139.721 . . 1 . . 856 . A 6 DT C6 . 34665 1 50 . 1 . 1 7 7 DG H1 H 1 11.614 0.002 . 1 . . 760 . A 7 DG H1 . 34665 1 51 . 1 . 1 7 7 DG H1' H 1 6.083 0.001 . 1 . . 737 . A 7 DG H1' . 34665 1 52 . 1 . 1 7 7 DG H2' H 1 2.725 0.001 . 1 . . 783 . A 7 DG H2' . 34665 1 53 . 1 . 1 7 7 DG H2'' H 1 2.862 0.004 . 1 . . 784 . A 7 DG H2'' . 34665 1 54 . 1 . 1 7 7 DG H3' H 1 4.867 0.001 . 1 . . 879 . A 7 DG H3' . 34665 1 55 . 1 . 1 7 7 DG H8 H 1 8.129 0.001 . 1 . . 738 . A 7 DG H8 . 34665 1 56 . 1 . 1 7 7 DG C8 C 13 138.212 . . 1 . . 839 . A 7 DG C8 . 34665 1 57 . 1 . 1 8 8 DG H1 H 1 11.399 0.001 . 1 . . 759 . A 8 DG H1 . 34665 1 58 . 1 . 1 8 8 DG H1' H 1 6.188 0.002 . 1 . . 735 . A 8 DG H1' . 34665 1 59 . 1 . 1 8 8 DG H2' H 1 2.643 0.0 . 1 . . 796 . A 8 DG H2' . 34665 1 60 . 1 . 1 8 8 DG H2'' H 1 2.911 0.003 . 1 . . 795 . A 8 DG H2'' . 34665 1 61 . 1 . 1 8 8 DG H3' H 1 5.015 0.003 . 1 . . 883 . A 8 DG H3' . 34665 1 62 . 1 . 1 8 8 DG H8 H 1 7.779 0.003 . 1 . . 736 . A 8 DG H8 . 34665 1 63 . 1 . 1 8 8 DG C8 C 13 137.827 . . 1 . . 859 . A 8 DG C8 . 34665 1 64 . 1 . 1 9 9 DG H1 H 1 11.265 0.002 . 1 . . 761 . A 9 DG H1 . 34665 1 65 . 1 . 1 9 9 DG H1' H 1 6.386 0.002 . 1 . . 720 . A 9 DG H1' . 34665 1 66 . 1 . 1 9 9 DG H2' H 1 2.748 0.0 . 1 . . 786 . A 9 DG H2' . 34665 1 67 . 1 . 1 9 9 DG H2'' H 1 2.580 0.001 . 1 . . 785 . A 9 DG H2'' . 34665 1 68 . 1 . 1 9 9 DG H3' H 1 5.042 0.003 . 1 . . 881 . A 9 DG H3' . 34665 1 69 . 1 . 1 9 9 DG H8 H 1 7.931 0.002 . 1 . . 734 . A 9 DG H8 . 34665 1 70 . 1 . 1 9 9 DG C8 C 13 138.168 . . 1 . . 858 . A 9 DG C8 . 34665 1 71 . 1 . 1 10 10 DT H1' H 1 6.258 0.002 . 1 . . 670 . A 10 DT H1' . 34665 1 72 . 1 . 1 10 10 DT H2' H 1 2.240 0.004 . 1 . . 782 . A 10 DT H2' . 34665 1 73 . 1 . 1 10 10 DT H2'' H 1 2.469 0.001 . 1 . . 781 . A 10 DT H2'' . 34665 1 74 . 1 . 1 10 10 DT H3' H 1 4.755 0.001 . 1 . . 884 . A 10 DT H3' . 34665 1 75 . 1 . 1 10 10 DT H6 H 1 7.675 0.001 . 1 . . 671 . A 10 DT H6 . 34665 1 76 . 1 . 1 10 10 DT H71 H 1 1.951 0.001 . 1 . . 766 . A 10 DT H71 . 34665 1 77 . 1 . 1 10 10 DT H72 H 1 1.951 0.001 . 1 . . 766 . A 10 DT H72 . 34665 1 78 . 1 . 1 10 10 DT H73 H 1 1.951 0.001 . 1 . . 766 . A 10 DT H73 . 34665 1 79 . 1 . 1 10 10 DT C6 C 13 139.910 . . 1 . . 855 . A 10 DT C6 . 34665 1 80 . 1 . 1 11 11 DA H1' H 1 6.655 0.002 . 1 . . 719 . A 11 DA H1' . 34665 1 81 . 1 . 1 11 11 DA H2 H 1 8.361 0.001 . 1 . . 721 . A 11 DA H2 . 34665 1 82 . 1 . 1 11 11 DA H2' H 1 3.033 0.003 . 1 . . 780 . A 11 DA H2' . 34665 1 83 . 1 . 1 11 11 DA H2'' H 1 2.940 0.001 . 1 . . 779 . A 11 DA H2'' . 34665 1 84 . 1 . 1 11 11 DA H3' H 1 5.140 0.003 . 1 . . 869 . A 11 DA H3' . 34665 1 85 . 1 . 1 11 11 DA H8 H 1 8.549 0.001 . 1 . . 718 . A 11 DA H8 . 34665 1 86 . 1 . 1 11 11 DA C2 C 13 155.365 . . 1 . . 837 . A 11 DA C2 . 34665 1 87 . 1 . 1 11 11 DA C8 C 13 143.058 . . 1 . . 836 . A 11 DA C8 . 34665 1 88 . 1 . 1 12 12 DG H1 H 1 11.872 0.003 . 1 . . 755 . A 12 DG H1 . 34665 1 89 . 1 . 1 12 12 DG H1' H 1 6.135 0.002 . 1 . . 723 . A 12 DG H1' . 34665 1 90 . 1 . 1 12 12 DG H2' H 1 2.622 0.002 . 1 . . 777 . A 12 DG H2' . 34665 1 91 . 1 . 1 12 12 DG H2'' H 1 2.943 0.001 . 1 . . 778 . A 12 DG H2'' . 34665 1 92 . 1 . 1 12 12 DG H3' H 1 4.993 0.002 . 1 . . 872 . A 12 DG H3' . 34665 1 93 . 1 . 1 12 12 DG H8 H 1 8.027 0.001 . 1 . . 722 . A 12 DG H8 . 34665 1 94 . 1 . 1 12 12 DG C8 C 13 138.255 . . 1 . . 842 . A 12 DG C8 . 34665 1 95 . 1 . 1 13 13 DG H1 H 1 11.265 0.002 . 1 . . 762 . A 13 DG H1 . 34665 1 96 . 1 . 1 13 13 DG H1' H 1 6.245 0.002 . 1 . . 727 . A 13 DG H1' . 34665 1 97 . 1 . 1 13 13 DG H2' H 1 2.687 0.0 . 1 . . 794 . A 13 DG H2' . 34665 1 98 . 1 . 1 13 13 DG H2'' H 1 3.016 0.001 . 1 . . 793 . A 13 DG H2'' . 34665 1 99 . 1 . 1 13 13 DG H3' H 1 5.032 0.002 . 1 . . 886 . A 13 DG H3' . 34665 1 100 . 1 . 1 13 13 DG H8 H 1 7.836 0.002 . 1 . . 726 . A 13 DG H8 . 34665 1 101 . 1 . 1 13 13 DG C8 C 13 137.726 . . 1 . . 863 . A 13 DG C8 . 34665 1 102 . 1 . 1 14 14 DG H1 H 1 11.113 0.005 . 1 . . 763 . A 14 DG H1 . 34665 1 103 . 1 . 1 14 14 DG H1' H 1 6.450 0.002 . 1 . . 729 . A 14 DG H1' . 34665 1 104 . 1 . 1 14 14 DG H2' H 1 2.731 0.003 . 1 . . 788 . A 14 DG H2' . 34665 1 105 . 1 . 1 14 14 DG H2'' H 1 2.581 0.002 . 1 . . 787 . A 14 DG H2'' . 34665 1 106 . 1 . 1 14 14 DG H3' H 1 5.153 0.0 . 1 . . 885 . A 14 DG H3' . 34665 1 107 . 1 . 1 14 14 DG H4' H 1 4.585 0.001 . 1 . . 918 . A 14 DG H4' . 34665 1 108 . 1 . 1 14 14 DG H8 H 1 7.877 0.002 . 1 . . 728 . A 14 DG H8 . 34665 1 109 . 1 . 1 14 14 DG C8 C 13 138.124 . . 1 . . 862 . A 14 DG C8 . 34665 1 110 . 1 . 1 15 15 DT H1' H 1 6.418 0.001 . 1 . . 731 . A 15 DT H1' . 34665 1 111 . 1 . 1 15 15 DT H2' H 1 2.413 . . 1 . . 791 . A 15 DT H2' . 34665 1 112 . 1 . 1 15 15 DT H2'' H 1 2.634 0.0 . 1 . . 792 . A 15 DT H2'' . 34665 1 113 . 1 . 1 15 15 DT H3' H 1 5.005 0.0 . 1 . . 880 . A 15 DT H3' . 34665 1 114 . 1 . 1 15 15 DT H6 H 1 7.826 0.0 . 1 . . 730 . A 15 DT H6 . 34665 1 115 . 1 . 1 15 15 DT H71 H 1 1.953 0.0 . 1 . . 767 . A 15 DT H71 . 34665 1 116 . 1 . 1 15 15 DT H72 H 1 1.953 0.0 . 1 . . 767 . A 15 DT H72 . 34665 1 117 . 1 . 1 15 15 DT H73 H 1 1.953 0.0 . 1 . . 767 . A 15 DT H73 . 34665 1 118 . 1 . 1 15 15 DT C6 C 13 139.980 . . 1 . . 857 . A 15 DT C6 . 34665 1 119 . 1 . 1 16 16 DG H1 H 1 11.263 0.002 . 1 . . 765 . A 16 DG H1 . 34665 1 120 . 1 . 1 16 16 DG H1' H 1 6.022 0.002 . 1 . . 744 . A 16 DG H1' . 34665 1 121 . 1 . 1 16 16 DG H2' H 1 2.399 0.002 . 1 . . 798 . A 16 DG H2' . 34665 1 122 . 1 . 1 16 16 DG H2'' H 1 2.797 0.002 . 1 . . 797 . A 16 DG H2'' . 34665 1 123 . 1 . 1 16 16 DG H3' H 1 5.033 0.004 . 1 . . 887 . A 16 DG H3' . 34665 1 124 . 1 . 1 16 16 DG H8 H 1 7.872 0.001 . 1 . . 743 . A 16 DG H8 . 34665 1 125 . 1 . 1 16 16 DG C8 C 13 137.632 . . 1 . . 861 . A 16 DG C8 . 34665 1 126 . 1 . 1 17 17 DG H1 H 1 11.003 0.002 . 1 . . 764 . A 17 DG H1 . 34665 1 127 . 1 . 1 17 17 DG H1' H 1 5.965 0.003 . 1 . . 746 . A 17 DG H1' . 34665 1 128 . 1 . 1 17 17 DG H2' H 1 2.602 0.002 . 1 . . 799 . A 17 DG H2' . 34665 1 129 . 1 . 1 17 17 DG H2'' H 1 2.806 . . 1 . . 800 . A 17 DG H2'' . 34665 1 130 . 1 . 1 17 17 DG H3' H 1 5.052 0.005 . 1 . . 888 . A 17 DG H3' . 34665 1 131 . 1 . 1 17 17 DG H8 H 1 7.770 0.001 . 1 . . 745 . A 17 DG H8 . 34665 1 132 . 1 . 1 17 17 DG C8 C 13 137.821 . . 1 . . 860 . A 17 DG C8 . 34665 1 133 . 1 . 1 18 18 DG H1 H 1 9.887 0.005 . 1 . . 906 . A 18 DG H1 . 34665 1 134 . 1 . 1 18 18 DG H1' H 1 5.928 0.0 . 1 . . 700 . A 18 DG H1' . 34665 1 135 . 1 . 1 18 18 DG H2' H 1 2.626 0.003 . 1 . . 913 . A 18 DG H2' . 34665 1 136 . 1 . 1 18 18 DG H2'' H 1 2.785 . . 1 . . 914 . A 18 DG H2'' . 34665 1 137 . 1 . 1 18 18 DG H8 H 1 7.450 0.002 . 1 . . 889 . A 18 DG H8 . 34665 1 138 . 1 . 1 19 19 DC H1' H 1 5.873 0.001 . 1 . . 747 . A 19 DC H1' . 34665 1 139 . 1 . 1 19 19 DC H5 H 1 5.719 0.001 . 1 . . 748 . A 19 DC H5 . 34665 1 140 . 1 . 1 19 19 DC H6 H 1 7.586 0.004 . 1 . . 704 . A 19 DC H6 . 34665 1 141 . 1 . 1 19 19 DC C6 C 13 143.312 . . 1 . . 705 . A 19 DC C6 . 34665 1 142 . 1 . 1 20 20 DT H1' H 1 5.386 0.002 . 1 . . 686 . A 20 DT H1' . 34665 1 143 . 1 . 1 20 20 DT H2' H 1 2.038 0.002 . 1 . . 808 . A 20 DT H2' . 34665 1 144 . 1 . 1 20 20 DT H2'' H 1 2.288 0.002 . 1 . . 807 . A 20 DT H2'' . 34665 1 145 . 1 . 1 20 20 DT H3' H 1 4.804 0.003 . 1 . . 890 . A 20 DT H3' . 34665 1 146 . 1 . 1 20 20 DT H6 H 1 7.281 0.002 . 1 . . 685 . A 20 DT H6 . 34665 1 147 . 1 . 1 20 20 DT H71 H 1 1.575 0.003 . 1 . . 919 . A 20 DT H71 . 34665 1 148 . 1 . 1 20 20 DT H72 H 1 1.575 0.003 . 1 . . 919 . A 20 DT H72 . 34665 1 149 . 1 . 1 20 20 DT H73 H 1 1.575 0.003 . 1 . . 919 . A 20 DT H73 . 34665 1 150 . 1 . 1 20 20 DT C6 C 13 139.259 . . 1 . . 851 . A 20 DT C6 . 34665 1 151 . 1 . 1 21 21 DA H1' H 1 5.992 0.003 . 1 . . 688 . A 21 DA H1' . 34665 1 152 . 1 . 1 21 21 DA H2' H 1 2.766 0.001 . 1 . . 809 . A 21 DA H2' . 34665 1 153 . 1 . 1 21 21 DA H2'' H 1 2.866 0.003 . 1 . . 810 . A 21 DA H2'' . 34665 1 154 . 1 . 1 21 21 DA H3' H 1 5.002 0.002 . 1 . . 891 . A 21 DA H3' . 34665 1 155 . 1 . 1 21 21 DA H8 H 1 8.207 0.001 . 1 . . 687 . A 21 DA H8 . 34665 1 156 . 1 . 1 21 21 DA C8 C 13 141.661 . . 1 . . 838 . A 21 DA C8 . 34665 1 157 . 1 . 1 22 22 DG H1 H 1 12.613 0.002 . 1 . . 751 . A 22 DG H1 . 34665 1 158 . 1 . 1 22 22 DG H1' H 1 5.744 0.002 . 1 . . 692 . A 22 DG H1' . 34665 1 159 . 1 . 1 22 22 DG H2' H 1 2.391 0.004 . 1 . . 816 . A 22 DG H2' . 34665 1 160 . 1 . 1 22 22 DG H2'' H 1 2.624 0.001 . 1 . . 815 . A 22 DG H2'' . 34665 1 161 . 1 . 1 22 22 DG H3' H 1 4.782 0.0 . 1 . . 893 . A 22 DG H3' . 34665 1 162 . 1 . 1 22 22 DG H8 H 1 7.525 0.002 . 1 . . 691 . A 22 DG H8 . 34665 1 163 . 1 . 1 22 22 DG C8 C 13 136.931 . . 1 . . 854 . A 22 DG C8 . 34665 1 164 . 1 . 1 23 23 DT H1' H 1 5.873 0.001 . 1 . . 690 . A 23 DT H1' . 34665 1 165 . 1 . 1 23 23 DT H2' H 1 1.943 0.002 . 1 . . 817 . A 23 DT H2' . 34665 1 166 . 1 . 1 23 23 DT H2'' H 1 2.351 0.001 . 1 . . 813 . A 23 DT H2'' . 34665 1 167 . 1 . 1 23 23 DT H3 H 1 13.563 0.003 . 1 . . 754 . A 23 DT H3 . 34665 1 168 . 1 . 1 23 23 DT H3' H 1 4.752 0.0 . 1 . . 892 . A 23 DT H3' . 34665 1 169 . 1 . 1 23 23 DT H6 H 1 7.120 0.001 . 1 . . 672 . A 23 DT H6 . 34665 1 170 . 1 . 1 23 23 DT H71 H 1 1.219 0.003 . 1 . . 770 . A 23 DT H71 . 34665 1 171 . 1 . 1 23 23 DT H72 H 1 1.219 0.003 . 1 . . 770 . A 23 DT H72 . 34665 1 172 . 1 . 1 23 23 DT H73 H 1 1.219 0.003 . 1 . . 770 . A 23 DT H73 . 34665 1 173 . 1 . 1 23 23 DT C6 C 13 138.243 . . 1 . . 845 . A 23 DT C6 . 34665 1 174 . 1 . 1 24 24 DC H1' H 1 5.593 0.001 . 1 . . 677 . A 24 DC H1' . 34665 1 175 . 1 . 1 24 24 DC H2' H 1 1.732 0.002 . 1 . . 818 . A 24 DC H2' . 34665 1 176 . 1 . 1 24 24 DC H2'' H 1 2.194 0.002 . 1 . . 819 . A 24 DC H2'' . 34665 1 177 . 1 . 1 24 24 DC H3' H 1 4.744 0.003 . 1 . . 894 . A 24 DC H3' . 34665 1 178 . 1 . 1 24 24 DC H5 H 1 5.588 0.001 . 1 . . 668 . A 24 DC H5 . 34665 1 179 . 1 . 1 24 24 DC H6 H 1 7.302 0.002 . 1 . . 669 . A 24 DC H6 . 34665 1 180 . 1 . 1 24 24 DC H41 H 1 6.854 0.003 . 1 . . 667 . A 24 DC H41 . 34665 1 181 . 1 . 1 24 24 DC H42 H 1 8.482 0.002 . 1 . . 749 . A 24 DC H42 . 34665 1 182 . 1 . 1 24 24 DC C6 C 13 143.309 . . 1 . . 834 . A 24 DC C6 . 34665 1 183 . 1 . 1 25 25 DA H1' H 1 6.170 0.002 . 1 . . 679 . A 25 DA H1' . 34665 1 184 . 1 . 1 25 25 DA H2 H 1 7.881 0.001 . 1 . . 752 . A 25 DA H2 . 34665 1 185 . 1 . 1 25 25 DA H2' H 1 2.699 0.004 . 1 . . 823 . A 25 DA H2' . 34665 1 186 . 1 . 1 25 25 DA H2'' H 1 2.532 0.002 . 1 . . 822 . A 25 DA H2'' . 34665 1 187 . 1 . 1 25 25 DA H3' H 1 4.960 0.003 . 1 . . 897 . A 25 DA H3' . 34665 1 188 . 1 . 1 25 25 DA H8 H 1 8.146 0.002 . 1 . . 678 . A 25 DA H8 . 34665 1 189 . 1 . 1 25 25 DA C2 C 13 155.001 . . 1 . . 916 . A 25 DA C2 . 34665 1 190 . 1 . 1 25 25 DA C8 C 13 141.859 . . 1 . . 841 . A 25 DA C8 . 34665 1 191 . 1 . 1 26 26 DT H1' H 1 6.013 0.002 . 1 . . 695 . A 26 DT H1' . 34665 1 192 . 1 . 1 26 26 DT H2' H 1 2.067 0.001 . 1 . . 820 . A 26 DT H2' . 34665 1 193 . 1 . 1 26 26 DT H2'' H 1 2.322 0.002 . 1 . . 821 . A 26 DT H2'' . 34665 1 194 . 1 . 1 26 26 DT H3' H 1 4.670 0.001 . 1 . . 896 . A 26 DT H3' . 34665 1 195 . 1 . 1 26 26 DT H6 H 1 7.519 0.002 . 1 . . 693 . A 26 DT H6 . 34665 1 196 . 1 . 1 26 26 DT H71 H 1 1.774 0.004 . 1 . . 769 . A 26 DT H71 . 34665 1 197 . 1 . 1 26 26 DT H72 H 1 1.774 0.004 . 1 . . 769 . A 26 DT H72 . 34665 1 198 . 1 . 1 26 26 DT H73 H 1 1.774 0.004 . 1 . . 769 . A 26 DT H73 . 34665 1 199 . 1 . 1 26 26 DT C6 C 13 139.180 . . 1 . . 852 . A 26 DT C6 . 34665 1 200 . 1 . 1 27 27 DT H1' H 1 5.719 0.002 . 1 . . 696 . A 27 DT H1' . 34665 1 201 . 1 . 1 27 27 DT H2' H 1 1.928 0.002 . 1 . . 824 . A 27 DT H2' . 34665 1 202 . 1 . 1 27 27 DT H2'' H 1 2.183 0.001 . 1 . . 825 . A 27 DT H2'' . 34665 1 203 . 1 . 1 27 27 DT H3' H 1 4.595 0.002 . 1 . . 895 . A 27 DT H3' . 34665 1 204 . 1 . 1 27 27 DT H6 H 1 7.320 0.002 . 1 . . 694 . A 27 DT H6 . 34665 1 205 . 1 . 1 27 27 DT H71 H 1 1.587 0.002 . 1 . . 773 . A 27 DT H71 . 34665 1 206 . 1 . 1 27 27 DT H72 H 1 1.587 0.002 . 1 . . 773 . A 27 DT H72 . 34665 1 207 . 1 . 1 27 27 DT H73 H 1 1.587 0.002 . 1 . . 773 . A 27 DT H73 . 34665 1 208 . 1 . 1 27 27 DT C6 C 13 139.219 . . 1 . . 847 . A 27 DT C6 . 34665 1 209 . 1 . 1 28 28 DT H1' H 1 5.962 0.002 . 1 . . 629 . A 28 DT H1' . 34665 1 210 . 1 . 1 28 28 DT H2' H 1 2.155 . . 1 . . 826 . A 28 DT H2' . 34665 1 211 . 1 . 1 28 28 DT H2'' H 1 2.366 0.0 . 1 . . 827 . A 28 DT H2'' . 34665 1 212 . 1 . 1 28 28 DT H3' H 1 4.691 0.001 . 1 . . 898 . A 28 DT H3' . 34665 1 213 . 1 . 1 28 28 DT H6 H 1 7.386 0.006 . 1 . . 701 . A 28 DT H6 . 34665 1 214 . 1 . 1 28 28 DT H71 H 1 1.610 0.001 . 1 . . 774 . A 28 DT H71 . 34665 1 215 . 1 . 1 28 28 DT H72 H 1 1.610 0.001 . 1 . . 774 . A 28 DT H72 . 34665 1 216 . 1 . 1 28 28 DT H73 H 1 1.610 0.001 . 1 . . 774 . A 28 DT H73 . 34665 1 217 . 1 . 1 28 28 DT C6 C 13 139.367 . . 1 . . 850 . A 28 DT C6 . 34665 1 218 . 1 . 1 29 29 DT H1' H 1 5.718 0.003 . 1 . . 698 . A 29 DT H1' . 34665 1 219 . 1 . 1 29 29 DT H2' H 1 2.081 0.003 . 1 . . 829 . A 29 DT H2' . 34665 1 220 . 1 . 1 29 29 DT H2'' H 1 2.398 0.003 . 1 . . 828 . A 29 DT H2'' . 34665 1 221 . 1 . 1 29 29 DT H3' H 1 4.677 0.001 . 1 . . 899 . A 29 DT H3' . 34665 1 222 . 1 . 1 29 29 DT H6 H 1 7.355 0.002 . 1 . . 699 . A 29 DT H6 . 34665 1 223 . 1 . 1 29 29 DT H71 H 1 1.800 0.0 . 1 . . 771 . A 29 DT H71 . 34665 1 224 . 1 . 1 29 29 DT H72 H 1 1.800 0.0 . 1 . . 771 . A 29 DT H72 . 34665 1 225 . 1 . 1 29 29 DT H73 H 1 1.800 0.0 . 1 . . 771 . A 29 DT H73 . 34665 1 226 . 1 . 1 29 29 DT C6 C 13 139.278 . . 1 . . 848 . A 29 DT C6 . 34665 1 227 . 1 . 1 30 30 DG H1 H 1 12.604 0.003 . 1 . . 750 . A 30 DG H1 . 34665 1 228 . 1 . 1 30 30 DG H1' H 1 5.530 0.001 . 1 . . 675 . A 30 DG H1' . 34665 1 229 . 1 . 1 30 30 DG H2' H 1 2.645 0.001 . 1 . . 811 . A 30 DG H2' . 34665 1 230 . 1 . 1 30 30 DG H2'' H 1 2.731 0.004 . 1 . . 812 . A 30 DG H2'' . 34665 1 231 . 1 . 1 30 30 DG H3' H 1 4.946 0.001 . 1 . . 900 . A 30 DG H3' . 34665 1 232 . 1 . 1 30 30 DG H8 H 1 7.891 0.002 . 1 . . 697 . A 30 DG H8 . 34665 1 233 . 1 . 1 30 30 DG C8 C 13 138.125 . . 1 . . 853 . A 30 DG C8 . 34665 1 234 . 1 . 1 31 31 DA H1' H 1 6.192 0.004 . 1 . . 680 . A 31 DA H1' . 34665 1 235 . 1 . 1 31 31 DA H2 H 1 7.767 0.0 . 1 . . 753 . A 31 DA H2 . 34665 1 236 . 1 . 1 31 31 DA H2' H 1 2.637 0.001 . 1 . . 831 . A 31 DA H2' . 34665 1 237 . 1 . 1 31 31 DA H2'' H 1 2.829 0.001 . 1 . . 814 . A 31 DA H2'' . 34665 1 238 . 1 . 1 31 31 DA H3' H 1 4.965 0.003 . 1 . . 901 . A 31 DA H3' . 34665 1 239 . 1 . 1 31 31 DA H8 H 1 8.155 0.002 . 1 . . 676 . A 31 DA H8 . 34665 1 240 . 1 . 1 31 31 DA C2 C 13 154.887 . . 1 . . 915 . A 31 DA C2 . 34665 1 241 . 1 . 1 31 31 DA C8 C 13 141.866 . . 1 . . 840 . A 31 DA C8 . 34665 1 242 . 1 . 1 32 32 DC H1' H 1 5.682 0.002 . 1 . . 681 . A 32 DC H1' . 34665 1 243 . 1 . 1 32 32 DC H2' H 1 1.765 0.002 . 1 . . 805 . A 32 DC H2' . 34665 1 244 . 1 . 1 32 32 DC H2'' H 1 2.263 0.0 . 1 . . 806 . A 32 DC H2'' . 34665 1 245 . 1 . 1 32 32 DC H3' H 1 4.597 0.002 . 1 . . 902 . A 32 DC H3' . 34665 1 246 . 1 . 1 32 32 DC H5 H 1 5.108 0.002 . 1 . . 673 . A 32 DC H5 . 34665 1 247 . 1 . 1 32 32 DC H6 H 1 7.154 0.001 . 1 . . 674 . A 32 DC H6 . 34665 1 248 . 1 . 1 32 32 DC H41 H 1 7.922 0.002 . 1 . . 724 . A 32 DC H41 . 34665 1 249 . 1 . 1 32 32 DC H42 H 1 6.487 0.001 . 1 . . 725 . A 32 DC H42 . 34665 1 250 . 1 . 1 32 32 DC C6 C 13 141.648 . . 1 . . 835 . A 32 DC C6 . 34665 1 251 . 1 . 1 33 33 DT H1' H 1 5.220 0.007 . 1 . . 702 . A 33 DT H1' . 34665 1 252 . 1 . 1 33 33 DT H2' H 1 1.800 0.003 . 1 . . 803 . A 33 DT H2' . 34665 1 253 . 1 . 1 33 33 DT H2'' H 1 1.992 0.003 . 1 . . 802 . A 33 DT H2'' . 34665 1 254 . 1 . 1 33 33 DT H3' H 1 4.634 0.003 . 1 . . 903 . A 33 DT H3' . 34665 1 255 . 1 . 1 33 33 DT H6 H 1 7.138 0.005 . 1 . . 682 . A 33 DT H6 . 34665 1 256 . 1 . 1 33 33 DT H71 H 1 1.401 0.001 . 1 . . 804 . A 33 DT H71 . 34665 1 257 . 1 . 1 33 33 DT H72 H 1 1.401 0.001 . 1 . . 804 . A 33 DT H72 . 34665 1 258 . 1 . 1 33 33 DT H73 H 1 1.401 0.001 . 1 . . 804 . A 33 DT H73 . 34665 1 259 . 1 . 1 33 33 DT C6 C 13 139.338 . . 1 . . 846 . A 33 DT C6 . 34665 1 260 . 1 . 1 34 34 DA H1' H 1 5.644 0.006 . 1 . . 833 . A 34 DA H1' . 34665 1 261 . 1 . 1 34 34 DA H2' H 1 2.414 0.005 . 1 . . 907 . A 34 DA H2' . 34665 1 262 . 1 . 1 34 34 DA H2'' H 1 2.340 0.002 . 1 . . 832 . A 34 DA H2'' . 34665 1 263 . 1 . 1 34 34 DA H3' H 1 4.783 0.005 . 1 . . 904 . A 34 DA H3' . 34665 1 264 . 1 . 1 34 34 DA H8 H 1 7.703 0.002 . 1 . . 703 . A 34 DA H8 . 34665 1 265 . 1 . 1 34 34 DA C8 C 13 141.186 . . 1 . . 706 . A 34 DA C8 . 34665 1 266 . 1 . 1 35 35 DG H1' H 1 5.948 0.0 . 1 . . 1006 . A 35 DG H1' . 34665 1 267 . 1 . 1 35 35 DG H2' H 1 2.005 0.003 . 1 . . 1007 . A 35 DG H2' . 34665 1 268 . 1 . 1 35 35 DG H2'' H 1 2.400 0.0 . 1 . . 1008 . A 35 DG H2'' . 34665 1 269 . 1 . 1 35 35 DG H8 H 1 7.186 0.002 . 1 . . 905 . A 35 DG H8 . 34665 1 270 . 1 . 1 36 36 DG H1' H 1 6.174 0.003 . 1 . . 878 . A 36 DG H1' . 34665 1 271 . 1 . 1 36 36 DG H2' H 1 2.263 . . 1 . . 1005 . A 36 DG H2' . 34665 1 272 . 1 . 1 36 36 DG H2'' H 1 3.191 0.001 . 1 . . 917 . A 36 DG H2'' . 34665 1 273 . 1 . 1 36 36 DG H8 H 1 7.204 0.003 . 1 . . 877 . A 36 DG H8 . 34665 1 stop_ save_