data_53661 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53661 _Entry.Title ; GTA-G5FdU-pH10p0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-20 _Entry.Accession_date 2026-03-20 _Entry.Last_release_date 2026-03-20 _Entry.Original_release_date 2026-03-20 _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 _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 'DNA hairpin with a G-5FdU mismatch at high pH, GTA sequence context' _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 Or Szekely . . . 0000-0002-9502-9337 53661 2 Yeongjoon Lee . . . 0000-0002-9156-6477 53661 3 Atul Rangadurai . K. . 0000-0003-2019-313X 53661 4 Serafima Guseva . . . 0000-0001-9706-5035 53661 5 Joshua Cooksey . . . 0009-0004-5787-6502 53661 6 Edgar Faison . M. . 0000-0003-0207-767X 53661 7 Nikita Zalenski . . . . 53661 8 Qi Zhang . . . 0000-0003-1754-4058 53661 9 Zucai Suo . . . 0000-0003-3871-3420 53661 10 Hashim Al-Hashimi . M. . 0000-0003-0681-1747 53661 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Al-Hashimi Group, Columbia University' . 53661 2 . 'Zhang Group, UNC Chapel Hill' . 53661 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53661 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 55 53661 '1H chemical shifts' 119 53661 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-04-14 . original BMRB . 53661 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53626 ATA-GT-pH6p8 53661 BMRB 53636 ATC-GT-pH6p8 53661 BMRB 53637 ATG-GT-pH6p8 53661 BMRB 53638 ATT-GT-pH6p8 53661 BMRB 53639 CTG-GT-pH6p8 53661 BMRB 53640 CTA-GT-pH6p8 53661 BMRB 53641 CTC-GT-pH6p8 53661 BMRB 53642 CTT-GT-pH6p8 53661 BMRB 53643 GTA-GT-pH6p8 53661 BMRB 53644 GTC-GT-pH6p8 53661 BMRB 53645 GTG-GT-pH6p8 53661 BMRB 53646 GTT-GT-pH6p8 53661 BMRB 53647 TTA-GT-pH6p8 53661 BMRB 53648 TTC-GT-pH6p8 53661 BMRB 53649 TTG-GT-pH6p8 53661 BMRB 53650 ATT-G5FdU-pH6p8 53661 BMRB 53651 CTG-G5FdU-pH6p8 53661 BMRB 53652 GTA-G5FdU-pH6p8 53661 BMRB 53653 TTG-G5FdU-pH6p8 53661 BMRB 53654 CTC-G5FdU-pH6p8 53661 BMRB 53655 CTT-G5FdU-pH6p8 53661 BMRB 53656 GTC-G5FdU-pH6p8 53661 BMRB 53657 GTT-G5FdU-pH6p8 53661 BMRB 53658 TTT-G5FdU-pH6p8 53661 BMRB 53659 ATT-G5FdU-pH10p0 53661 BMRB 53660 CTG-G5FdU-pH10p3 53661 BMRB 53662 TTG-G5FdU-pH10p1 53661 BMRB 53664 ATT-A5FdU-WC-pH6p8 53661 BMRB 53665 CTG-A5FdU-WC-pH6p8 53661 BMRB 53666 TTG-A5FdU-WC-pH6p8 53661 BMRB 53667 GTA-A5FdU-WC-pH6p8 53661 BMRB 53668 ATT-GC-WC-pH6p8 53661 BMRB 53669 CTG-GC-WC-pH6p8 53661 BMRB 53670 GTA-GC-WC-pH6p8 53661 BMRB 53671 TTG-GC-WC-pH6p8 53661 BMRB 53672 ATT-isoG5FdU-pH6p8 53661 BMRB 53673 CTG-isoG5FdU-pH6p8 53661 BMRB 53674 GTA-isoG5FdU-pH6p8 53661 BMRB 53675 TTG-isoG5FdU-pH6p8 53661 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53661 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Assessing the contribution of rare DNA states to cancer mutational signatures using sequence-specific conformational fingerprinting ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Or Szekely . . . . 53661 1 2 Yeongjoon Lee . . . . 53661 1 3 Atul Rangadurai . K. . . 53661 1 4 Serafima Guseva . . . . 53661 1 5 Joshua Cooksey . . . . 53661 1 6 Edgar Faison . M. . . 53661 1 7 Nikita Zalenski . . . . 53661 1 8 Qi Zhang . . . . 53661 1 9 Zucai Suo . . . . 53661 1 10 Hashim Al-Hashimi . M. . . 53661 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA dynamics; DNA damage; deprotonation; anion; mismatches; Hoogsteen; 19F NMR; pKa' 53661 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53661 _Assembly.ID 1 _Assembly.Name 'GTA G5FdU DNA hairpin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 5850 _Assembly.Enzyme_commission_number . _Assembly.Details ; The strand folds upon itself to create a hairpin, or that there is a mismatch in the middle. A DNA polymer which folds into a hairpin with a central G-5FdU mismatch, and a GTA sequence context (where the middle T is substituted for 5FdU). ; _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 GTA-G5FdU-DNA-hairpin 1 $entity_1 . . yes native no no . . . 53661 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53661 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCAGXAGCGAAGCTGCTGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'DNA hairpin' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation "X = 5FdU (5-Fluoro-2'-deoxyuridine)" _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5850 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details "X is 5-Fluoro-2'-deoxyuridine (deoxyuridine with a Fluorine atom substituted in the 5-position of the uridine ring)" _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 . DG . 53661 1 2 . DC . 53661 1 3 . DA . 53661 1 4 . DG . 53661 1 5 . UFP . 53661 1 6 . DA . 53661 1 7 . DG . 53661 1 8 . DC . 53661 1 9 . DG . 53661 1 10 . DA . 53661 1 11 . DA . 53661 1 12 . DG . 53661 1 13 . DC . 53661 1 14 . DT . 53661 1 15 . DG . 53661 1 16 . DC . 53661 1 17 . DT . 53661 1 18 . DG . 53661 1 19 . DC . 53661 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 . DG 1 1 53661 1 . DC 2 2 53661 1 . DA 3 3 53661 1 . DG 4 4 53661 1 . UFP 5 5 53661 1 . DA 6 6 53661 1 . DG 7 7 53661 1 . DC 8 8 53661 1 . DG 9 9 53661 1 . DA 10 10 53661 1 . DA 11 11 53661 1 . DG 12 12 53661 1 . DC 13 13 53661 1 . DT 14 14 53661 1 . DG 15 15 53661 1 . DC 16 16 53661 1 . DT 17 17 53661 1 . DG 18 18 53661 1 . DC 19 19 53661 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53661 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'DNA polymer synthesized using solid-phase synthesis' 53661 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53661 _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' . . . . . . . . . . . . . . . 'DNA polymer synthesized using solid-phase synthesis' 53661 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UFP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UFP _Chem_comp.Entry_ID 53661 _Chem_comp.ID UFP _Chem_comp.Provenance PDB _Chem_comp.Name 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code UFP _Chem_comp.PDB_code UFP _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 N _Chem_comp.Three_letter_code UFP _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H12 F N2 O8 P' _Chem_comp.Formula_weight 326.172 _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 1TSN _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 C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 53661 UFP C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53661 UFP FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 53661 UFP HFEKDTCAMMOLQP-RRKCRQDMSA-N InChIKey InChI 1.03 53661 UFP ; InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 ; InChI InChI 1.03 53661 UFP O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 53661 UFP O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O SMILES CACTVS 3.341 53661 UFP 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 "2'-deoxy-5-fluorouridine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 53661 UFP '[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53661 UFP 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 43.446 . -15.246 . 39.904 . 0.363 0.246 2.234 1 . 53661 UFP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 44.356 . -14.798 . 38.984 . -0.307 -0.920 2.249 2 . 53661 UFP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 43.947 . -14.428 . 37.710 . -1.058 -1.273 3.308 3 . 53661 UFP C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 42.653 . -14.508 . 37.220 . -1.159 -0.453 4.374 4 . 53661 UFP C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 41.580 . -15.446 . 38.040 . -0.463 0.781 4.370 5 . 53661 UFP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 41.942 . -15.243 . 39.594 . 0.287 1.108 3.296 6 . 53661 UFP O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 45.555 . -14.691 . 39.202 . -0.226 -1.670 1.295 7 . 53661 UFP O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 42.326 . -14.062 . 36.106 . -1.843 -0.770 5.331 8 . 53661 UFP F5 F5 F5 F5 . F . . N 0 . . . 1 N N . . . . 40.310 . -15.286 . 37.713 . -0.549 1.619 5.427 9 . 53661 UFP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 43.796 . -15.776 . 41.210 . 1.177 0.600 1.068 10 . 53661 UFP C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 44.161 . -14.662 . 42.155 . 2.285 -0.452 0.847 11 . 53661 UFP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 43.829 . -15.376 . 43.471 . 2.389 -0.571 -0.690 12 . 53661 UFP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 42.563 . -16.169 . 43.183 . 1.330 0.421 -1.218 13 . 53661 UFP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 44.918 . -16.205 . 43.839 . 3.694 -0.195 -1.134 14 . 53661 UFP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 42.593 . -16.450 . 41.742 . 0.380 0.556 -0.135 15 . 53661 UFP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 41.228 . -15.432 . 43.472 . 0.640 -0.136 -2.464 16 . 53661 UFP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 41.112 . -15.299 . 44.931 . -0.381 0.767 -2.889 17 . 53661 UFP P P P P . P . . N 0 . . . 1 N N . . . . 40.682 . -13.899 . 45.544 . -1.061 0.120 -4.197 18 . 53661 UFP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 39.396 . -13.484 . 44.980 . -1.636 -1.199 -3.853 19 . 53661 UFP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 41.731 . -12.895 . 45.391 . -2.228 1.091 -4.731 20 . 53661 UFP O3P O3P O3P O3P . O . . N 0 . . . 1 N Y . . . . 40.662 . -14.411 . 47.027 . 0.052 -0.062 -5.345 21 . 53661 UFP HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 44.660 . -14.065 . 37.077 . -1.531 -2.120 3.304 22 . 53661 UFP H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 41.201 . -15.109 . 40.400 . 0.825 2.044 3.275 23 . 53661 UFP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 44.664 . -16.469 . 41.115 . 1.614 1.590 1.198 24 . 53661 UFP H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 N N . . . . 45.190 . -14.243 . 42.059 . 1.997 -1.408 1.285 25 . 53661 UFP H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 N N . . . . 43.665 . -13.678 . 41.982 . 3.229 -0.107 1.267 26 . 53661 UFP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 43.663 . -14.680 . 44.326 . 2.154 -1.586 -1.011 27 . 53661 UFP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 42.571 . -17.059 . 43.853 . 1.792 1.384 -1.439 28 . 53661 UFP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 44.712 . -16.647 . 44.654 . 4.313 -0.830 -0.750 29 . 53661 UFP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 41.142 . -14.457 . 42.936 . 1.373 -0.256 -3.262 30 . 53661 UFP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 40.345 . -15.929 . 43.007 . 0.196 -1.104 -2.231 31 . 53661 UFP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 41.473 . -12.057 . 45.757 . -2.608 0.668 -5.513 32 . 53661 UFP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 40.404 . -13.573 . 47.393 . 0.400 0.818 -5.540 33 . 53661 UFP 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 N1 C2 N N 1 . 53661 UFP 2 . SING N1 C6 N N 2 . 53661 UFP 3 . SING N1 C1' N N 3 . 53661 UFP 4 . SING C2 N3 N N 4 . 53661 UFP 5 . DOUB C2 O2 N N 5 . 53661 UFP 6 . SING N3 C4 N N 6 . 53661 UFP 7 . SING N3 HN3 N N 7 . 53661 UFP 8 . SING C4 C5 N N 8 . 53661 UFP 9 . DOUB C4 O4 N N 9 . 53661 UFP 10 . DOUB C5 C6 N N 10 . 53661 UFP 11 . SING C5 F5 N N 11 . 53661 UFP 12 . SING C6 H6 N N 12 . 53661 UFP 13 . SING C1' C2' N N 13 . 53661 UFP 14 . SING C1' O4' N N 14 . 53661 UFP 15 . SING C1' H1' N N 15 . 53661 UFP 16 . SING C2' C3' N N 16 . 53661 UFP 17 . SING C2' H2'1 N N 17 . 53661 UFP 18 . SING C2' H2'2 N N 18 . 53661 UFP 19 . SING C3' C4' N N 19 . 53661 UFP 20 . SING C3' O3' N N 20 . 53661 UFP 21 . SING C3' H3' N N 21 . 53661 UFP 22 . SING C4' O4' N N 22 . 53661 UFP 23 . SING C4' C5' N N 23 . 53661 UFP 24 . SING C4' H4' N N 24 . 53661 UFP 25 . SING O3' HO3' N N 25 . 53661 UFP 26 . SING C5' O5' N N 26 . 53661 UFP 27 . SING C5' H5'1 N N 27 . 53661 UFP 28 . SING C5' H5'2 N N 28 . 53661 UFP 29 . SING O5' P N N 29 . 53661 UFP 30 . DOUB P O1P N N 30 . 53661 UFP 31 . SING P O2P N N 31 . 53661 UFP 32 . SING P O3P N N 32 . 53661 UFP 33 . SING O2P HOP2 N N 33 . 53661 UFP 34 . SING O3P HOP3 N N 34 . 53661 UFP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53661 _Sample.ID 1 _Sample.Name GTA-G5FdU-pH10p0 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'DNA hairpin in 15 mM sodium phosphate buffer pH 10.0, 25 mM sodium chloride and 0.1 mM EDTA' _Sample.Aggregate_sample_number 1 _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 GTA-G5FdU 'natural abundance' . . 1 $entity_1 . . 0.85 . . mM . . . . 53661 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 53661 1 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 53661 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 53661 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 53661 _Sample_condition_list.ID 1 _Sample_condition_list.Name pH10p0_1C _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' 50 . mM 53661 1 pH 10.0 . pH 53661 1 pressure 1 . atm 53661 1 temperature 274.15 . K 53661 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53661 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version 2023.129.13.28 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53661 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53661 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53661 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53661 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600-Duke _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53661 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53661 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53661 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 53661 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Spectrometer Referencing' _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 4.7 internal indirect . . . . . 2.7 53661 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53661 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 53661 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name GTA-G5FdU-pH10p0-H1'C1'/H2'/H4'C4'/H6C6/H8C8 _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' . . . 53661 1 2 '2D 1H-13C HSQC' . . . 53661 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 53661 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 DG H1 H 1 12.754 0.000 . 1 . . . . . 1 G H1 . 53661 1 2 . 1 . 1 1 1 DG H1' H 1 5.614 0.001 . 1 . . . . . 1 G H1' . 53661 1 3 . 1 . 1 1 1 DG H2' H 1 2.280 0.001 . 1 . . . . . 1 G H2' . 53661 1 4 . 1 . 1 1 1 DG H2'' H 1 2.421 0.001 . 1 . . . . . 1 G H2'' . 53661 1 5 . 1 . 1 1 1 DG H4' H 1 3.883 0.001 . 1 . . . . . 1 G H4' . 53661 1 6 . 1 . 1 1 1 DG H8 H 1 7.634 0.000 . 1 . . . . . 1 G H8 . 53661 1 7 . 1 . 1 1 1 DG C1' C 13 84.673 0.000 . 1 . . . . . 1 G C1' . 53661 1 8 . 1 . 1 1 1 DG C4' C 13 88.914 0.000 . 1 . . . . . 1 G C4' . 53661 1 9 . 1 . 1 1 1 DG C8 C 13 138.390 0.000 . 1 . . . . . 1 G C8 . 53661 1 10 . 1 . 1 2 2 DC H1' H 1 5.101 0.001 . 1 . . . . . 2 C H1' . 53661 1 11 . 1 . 1 2 2 DC H2' H 1 1.799 0.000 . 1 . . . . . 2 C H2' . 53661 1 12 . 1 . 1 2 2 DC H2'' H 1 2.057 0.000 . 1 . . . . . 2 C H2'' . 53661 1 13 . 1 . 1 2 2 DC H4' H 1 3.815 0.001 . 1 . . . . . 2 C H4' . 53661 1 14 . 1 . 1 2 2 DC H5 H 1 5.074 0.001 . 1 . . . . . 2 C H5 . 53661 1 15 . 1 . 1 2 2 DC H6 H 1 7.133 0.001 . 1 . . . . . 2 C H6 . 53661 1 16 . 1 . 1 2 2 DC H41 H 1 8.219 0.001 . 1 . . . . . 2 C H41 . 53661 1 17 . 1 . 1 2 2 DC H42 H 1 6.258 0.002 . 1 . . . . . 2 C H42 . 53661 1 18 . 1 . 1 2 2 DC C1' C 13 85.858 0.000 . 1 . . . . . 2 C C1' . 53661 1 19 . 1 . 1 2 2 DC C4' C 13 85.643 0.000 . 1 . . . . . 2 C C4' . 53661 1 20 . 1 . 1 2 2 DC C6 C 13 142.623 0.000 . 1 . . . . . 2 C C6 . 53661 1 21 . 1 . 1 3 3 DA H1' H 1 5.807 0.001 . 1 . . . . . 3 A H1' . 53661 1 22 . 1 . 1 3 3 DA H2 H 1 7.348 0.001 . 1 . . . . . 3 A H2 . 53661 1 23 . 1 . 1 3 3 DA H2' H 1 2.421 0.000 . 1 . . . . . 3 A H2' . 53661 1 24 . 1 . 1 3 3 DA H2'' H 1 2.634 0.000 . 1 . . . . . 3 A H2'' . 53661 1 25 . 1 . 1 3 3 DA H4' H 1 4.086 0.002 . 1 . . . . . 3 A H4' . 53661 1 26 . 1 . 1 3 3 DA H8 H 1 7.858 0.000 . 1 . . . . . 3 A H8 . 53661 1 27 . 1 . 1 3 3 DA H61 H 1 7.604 0.003 . 1 . . . . . 3 A H61 . 53661 1 28 . 1 . 1 3 3 DA H62 H 1 6.068 0.000 . 1 . . . . . 3 A H62 . 53661 1 29 . 1 . 1 3 3 DA C1' C 13 84.642 0.000 . 1 . . . . . 3 A C1' . 53661 1 30 . 1 . 1 3 3 DA C2 C 13 154.069 0.000 . 1 . . . . . 3 A C2 . 53661 1 31 . 1 . 1 3 3 DA C4' C 13 87.437 0.000 . 1 . . . . . 3 A C4' . 53661 1 32 . 1 . 1 3 3 DA C8 C 13 141.305 0.000 . 1 . . . . . 3 A C8 . 53661 1 33 . 1 . 1 4 4 DG H1 H 1 12.641 0.001 . 1 . . . . . 4 G H1 . 53661 1 34 . 1 . 1 4 4 DG H1' H 1 5.361 0.001 . 1 . . . . . 4 G H1' . 53661 1 35 . 1 . 1 4 4 DG H2' H 1 2.117 0.001 . 1 . . . . . 4 G H2' . 53661 1 36 . 1 . 1 4 4 DG H2'' H 1 2.306 0.000 . 1 . . . . . 4 G H2'' . 53661 1 37 . 1 . 1 4 4 DG H4' H 1 3.992 0.001 . 1 . . . . . 4 G H4' . 53661 1 38 . 1 . 1 4 4 DG H8 H 1 7.295 0.000 . 1 . . . . . 4 G H8 . 53661 1 39 . 1 . 1 4 4 DG C1' C 13 83.330 0.000 . 1 . . . . . 4 G C1' . 53661 1 40 . 1 . 1 4 4 DG C4' C 13 85.843 0.000 . 1 . . . . . 4 G C4' . 53661 1 41 . 1 . 1 4 4 DG C8 C 13 137.020 0.000 . 1 . . . . . 4 G C8 . 53661 1 42 . 1 . 1 5 5 UFP H1' H 1 5.404 0.001 . 1 . . . . . 5 5FdU H1' . 53661 1 43 . 1 . 1 5 5 UFP H2' H 1 1.737 0.000 . 1 . . . . . 5 5FdU H2' . 53661 1 44 . 1 . 1 5 5 UFP H2'' H 1 2.087 0.000 . 1 . . . . . 5 5FdU H2'' . 53661 1 45 . 1 . 1 5 5 UFP H4' H 1 3.828 0.004 . 1 . . . . . 5 5FdU H4' . 53661 1 46 . 1 . 1 5 5 UFP H6 H 1 6.889 0.001 . 1 . . . . . 5 5FdU H6 . 53661 1 47 . 1 . 1 5 5 UFP C1' C 13 85.909 0.000 . 1 . . . . . 5 5FdU C1' . 53661 1 48 . 1 . 1 5 5 UFP C4' C 13 84.979 0.000 . 1 . . . . . 5 5FdU C4' . 53661 1 49 . 1 . 1 5 5 UFP C6 C 13 124.027 0.000 . 1 . . . . . 5 5FdU C6 . 53661 1 50 . 1 . 1 6 6 DA H1' H 1 5.666 0.001 . 1 . . . . . 6 A H1' . 53661 1 51 . 1 . 1 6 6 DA H2 H 1 7.195 0.001 . 1 . . . . . 6 A H2 . 53661 1 52 . 1 . 1 6 6 DA H2' H 1 2.269 0.001 . 1 . . . . . 6 A H2' . 53661 1 53 . 1 . 1 6 6 DA H2'' H 1 2.499 0.000 . 1 . . . . . 6 A H2'' . 53661 1 54 . 1 . 1 6 6 DA H4' H 1 4.010 0.001 . 1 . . . . . 6 A H4' . 53661 1 55 . 1 . 1 6 6 DA H8 H 1 7.704 0.000 . 1 . . . . . 6 A H8 . 53661 1 56 . 1 . 1 6 6 DA H61 H 1 7.577 0.000 . 1 . . . . . 6 A H61 . 53661 1 57 . 1 . 1 6 6 DA H62 H 1 6.123 0.000 . 1 . . . . . 6 A H62 . 53661 1 58 . 1 . 1 6 6 DA C1' C 13 84.594 0.000 . 1 . . . . . 6 A C1' . 53661 1 59 . 1 . 1 6 6 DA C2 C 13 153.437 0.000 . 1 . . . . . 6 A C2 . 53661 1 60 . 1 . 1 6 6 DA C4' C 13 86.636 0.000 . 1 . . . . . 6 A C4' . 53661 1 61 . 1 . 1 6 6 DA C8 C 13 140.584 0.000 . 1 . . . . . 6 A C8 . 53661 1 62 . 1 . 1 7 7 DG H1 H 1 12.493 0.001 . 1 . . . . . 7 G H1 . 53661 1 63 . 1 . 1 7 7 DG H1' H 1 5.419 0.000 . 1 . . . . . 7 G H1' . 53661 1 64 . 1 . 1 7 7 DG H2' H 1 1.817 0.001 . 1 . . . . . 7 G H2' . 53661 1 65 . 1 . 1 7 7 DG H2'' H 1 2.143 0.000 . 1 . . . . . 7 G H2'' . 53661 1 66 . 1 . 1 7 7 DG H4' H 1 3.923 0.000 . 1 . . . . . 7 G H4' . 53661 1 67 . 1 . 1 7 7 DG H8 H 1 7.095 0.000 . 1 . . . . . 7 G H8 . 53661 1 68 . 1 . 1 7 7 DG C1' C 13 83.772 0.000 . 1 . . . . . 7 G C1' . 53661 1 69 . 1 . 1 7 7 DG C4' C 13 85.927 0.000 . 1 . . . . . 7 G C4' . 53661 1 70 . 1 . 1 7 7 DG C8 C 13 136.715 0.000 . 1 . . . . . 7 G C8 . 53661 1 71 . 1 . 1 8 8 DC H1' H 1 5.468 0.001 . 1 . . . . . 8 C H1' . 53661 1 72 . 1 . 1 8 8 DC H2' H 1 1.330 0.004 . 1 . . . . . 8 C H2' . 53661 1 73 . 1 . 1 8 8 DC H2'' H 1 1.867 0.000 . 1 . . . . . 8 C H2'' . 53661 1 74 . 1 . 1 8 8 DC H4' H 1 3.803 0.000 . 1 . . . . . 8 C H4' . 53661 1 75 . 1 . 1 8 8 DC H5 H 1 4.518 0.002 . 1 . . . . . 8 C H5 . 53661 1 76 . 1 . 1 8 8 DC H6 H 1 6.544 0.007 . 1 . . . . . 8 C H6 . 53661 1 77 . 1 . 1 8 8 DC H41 H 1 8.008 0.004 . 1 . . . . . 8 C H41 . 53661 1 78 . 1 . 1 8 8 DC H42 H 1 6.321 0.001 . 1 . . . . . 8 C H42 . 53661 1 79 . 1 . 1 8 8 DC C1' C 13 85.554 0.000 . 1 . . . . . 8 C C1' . 53661 1 80 . 1 . 1 8 8 DC C4' C 13 85.632 0.000 . 1 . . . . . 8 C C4' . 53661 1 81 . 1 . 1 8 8 DC C6 C 13 141.456 0.000 . 1 . . . . . 8 C C6 . 53661 1 82 . 1 . 1 9 9 DG H1' H 1 5.614 0.000 . 1 . . . . . 9 G H1' . 53661 1 83 . 1 . 1 9 9 DG H4' H 1 4.079 0.000 . 1 . . . . . 9 G H4' . 53661 1 84 . 1 . 1 9 9 DG H8 H 1 7.724 0.001 . 1 . . . . . 9 G H8 . 53661 1 85 . 1 . 1 9 9 DG C4' C 13 86.594 0.000 . 1 . . . . . 9 G C4' . 53661 1 86 . 1 . 1 9 9 DG C8 C 13 138.779 0.000 . 1 . . . . . 9 G C8 . 53661 1 87 . 1 . 1 11 11 DA H2 H 1 7.720 0.000 . 1 . . . . . 11 A H2 . 53661 1 88 . 1 . 1 11 11 DA H4' H 1 3.999 0.000 . 1 . . . . . 11 A H4' . 53661 1 89 . 1 . 1 11 11 DA H8 H 1 7.726 0.000 . 1 . . . . . 11 A H8 . 53661 1 90 . 1 . 1 11 11 DA C2 C 13 154.723 0.000 . 1 . . . . . 11 A C2 . 53661 1 91 . 1 . 1 11 11 DA C4' C 13 88.604 0.000 . 1 . . . . . 11 A C4' . 53661 1 92 . 1 . 1 11 11 DA C8 C 13 141.747 0.000 . 1 . . . . . 11 A C8 . 53661 1 93 . 1 . 1 12 12 DG H1 H 1 12.606 0.001 . 1 . . . . . 12 G H1 . 53661 1 94 . 1 . 1 12 12 DG H1' H 1 5.070 0.002 . 1 . . . . . 12 G H1' . 53661 1 95 . 1 . 1 12 12 DG H2' H 1 2.092 0.001 . 1 . . . . . 12 G H2' . 53661 1 96 . 1 . 1 12 12 DG H2'' H 1 2.342 0.001 . 1 . . . . . 12 G H2'' . 53661 1 97 . 1 . 1 12 12 DG H4' H 1 4.058 0.001 . 1 . . . . . 12 G H4' . 53661 1 98 . 1 . 1 12 12 DG H8 H 1 7.732 0.001 . 1 . . . . . 12 G H8 . 53661 1 99 . 1 . 1 12 12 DG C1' C 13 83.713 0.000 . 1 . . . . . 12 G C1' . 53661 1 100 . 1 . 1 12 12 DG C4' C 13 87.104 0.000 . 1 . . . . . 12 G C4' . 53661 1 101 . 1 . 1 12 12 DG C8 C 13 138.163 0.000 . 1 . . . . . 12 G C8 . 53661 1 102 . 1 . 1 13 13 DC H1' H 1 5.768 0.001 . 1 . . . . . 13 C H1' . 53661 1 103 . 1 . 1 13 13 DC H2' H 1 1.839 0.001 . 1 . . . . . 13 C H2' . 53661 1 104 . 1 . 1 13 13 DC H2'' H 1 2.187 0.000 . 1 . . . . . 13 C H2'' . 53661 1 105 . 1 . 1 13 13 DC H4' H 1 3.982 0.001 . 1 . . . . . 13 C H4' . 53661 1 106 . 1 . 1 13 13 DC H5 H 1 5.028 0.002 . 1 . . . . . 13 C H5 . 53661 1 107 . 1 . 1 13 13 DC H6 H 1 7.196 0.001 . 1 . . . . . 13 C H6 . 53661 1 108 . 1 . 1 13 13 DC H41 H 1 7.787 0.000 . 1 . . . . . 13 C H41 . 53661 1 109 . 1 . 1 13 13 DC H42 H 1 6.278 0.001 . 1 . . . . . 13 C H42 . 53661 1 110 . 1 . 1 13 13 DC C1' C 13 86.619 0.000 . 1 . . . . . 13 C C1' . 53661 1 111 . 1 . 1 13 13 DC C4' C 13 85.970 0.000 . 1 . . . . . 13 C C4' . 53661 1 112 . 1 . 1 13 13 DC C6 C 13 142.828 0.000 . 1 . . . . . 13 C C6 . 53661 1 113 . 1 . 1 14 14 DT H1' H 1 5.605 0.001 . 1 . . . . . 14 T H1' . 53661 1 114 . 1 . 1 14 14 DT H2' H 1 1.629 0.000 . 1 . . . . . 14 T H2' . 53661 1 115 . 1 . 1 14 14 DT H2'' H 1 2.168 0.000 . 1 . . . . . 14 T H2'' . 53661 1 116 . 1 . 1 14 14 DT H3 H 1 13.590 0.000 . 1 . . . . . 14 T H3 . 53661 1 117 . 1 . 1 14 14 DT H4' H 1 3.802 0.001 . 1 . . . . . 14 T H4' . 53661 1 118 . 1 . 1 14 14 DT H6 H 1 6.868 0.001 . 1 . . . . . 14 T H6 . 53661 1 119 . 1 . 1 14 14 DT H71 H 1 1.272 0.001 . 2 . . . . . 14 T H71 . 53661 1 120 . 1 . 1 14 14 DT H72 H 1 1.272 0.001 . 2 . . . . . 14 T H72 . 53661 1 121 . 1 . 1 14 14 DT H73 H 1 1.272 0.001 . 2 . . . . . 14 T H73 . 53661 1 122 . 1 . 1 14 14 DT C1' C 13 85.274 0.000 . 1 . . . . . 14 T C1' . 53661 1 123 . 1 . 1 14 14 DT C4' C 13 85.452 0.000 . 1 . . . . . 14 T C4' . 53661 1 124 . 1 . 1 14 14 DT C6 C 13 138.662 0.000 . 1 . . . . . 14 T C6 . 53661 1 125 . 1 . 1 15 15 DG H1' H 1 5.284 0.001 . 1 . . . . . 15 G H1' . 53661 1 126 . 1 . 1 15 15 DG H2' H 1 2.184 0.000 . 1 . . . . . 15 G H2' . 53661 1 127 . 1 . 1 15 15 DG H2'' H 1 2.301 0.000 . 1 . . . . . 15 G H2'' . 53661 1 128 . 1 . 1 15 15 DG H4' H 1 3.972 0.002 . 1 . . . . . 15 G H4' . 53661 1 129 . 1 . 1 15 15 DG H8 H 1 7.576 0.001 . 1 . . . . . 15 G H8 . 53661 1 130 . 1 . 1 15 15 DG C1' C 13 83.429 0.000 . 1 . . . . . 15 G C1' . 53661 1 131 . 1 . 1 15 15 DG C4' C 13 86.446 0.000 . 1 . . . . . 15 G C4' . 53661 1 132 . 1 . 1 15 15 DG C8 C 13 137.425 0.000 . 1 . . . . . 15 G C8 . 53661 1 133 . 1 . 1 16 16 DC H1' H 1 5.566 0.001 . 1 . . . . . 16 C H1' . 53661 1 134 . 1 . 1 16 16 DC H2' H 1 1.715 0.000 . 1 . . . . . 16 C H2' . 53661 1 135 . 1 . 1 16 16 DC H2'' H 1 2.114 0.000 . 1 . . . . . 16 C H2'' . 53661 1 136 . 1 . 1 16 16 DC H4' H 1 3.898 0.001 . 1 . . . . . 16 C H4' . 53661 1 137 . 1 . 1 16 16 DC H5 H 1 4.883 0.000 . 1 . . . . . 16 C H5 . 53661 1 138 . 1 . 1 16 16 DC H6 H 1 7.115 0.001 . 1 . . . . . 16 C H6 . 53661 1 139 . 1 . 1 16 16 DC H41 H 1 7.664 0.000 . 1 . . . . . 16 C H41 . 53661 1 140 . 1 . 1 16 16 DC H42 H 1 6.124 0.001 . 1 . . . . . 16 C H42 . 53661 1 141 . 1 . 1 16 16 DC C1' C 13 86.809 0.000 . 1 . . . . . 16 C C1' . 53661 1 142 . 1 . 1 16 16 DC C4' C 13 85.516 0.000 . 1 . . . . . 16 C C4' . 53661 1 143 . 1 . 1 16 16 DC C6 C 13 142.100 0.000 . 1 . . . . . 16 C C6 . 53661 1 144 . 1 . 1 17 17 DT H1' H 1 5.420 0.002 . 1 . . . . . 17 T H1' . 53661 1 145 . 1 . 1 17 17 DT H2' H 1 1.763 0.001 . 1 . . . . . 17 T H2' . 53661 1 146 . 1 . 1 17 17 DT H2'' H 1 2.103 0.000 . 1 . . . . . 17 T H2'' . 53661 1 147 . 1 . 1 17 17 DT H3 H 1 13.693 0.001 . 1 . . . . . 17 T H3 . 53661 1 148 . 1 . 1 17 17 DT H4' H 1 3.792 0.001 . 1 . . . . . 17 T H4' . 53661 1 149 . 1 . 1 17 17 DT H6 H 1 7.028 0.001 . 1 . . . . . 17 T H6 . 53661 1 150 . 1 . 1 17 17 DT H71 H 1 1.242 0.000 . 2 . . . . . 17 T H71 . 53661 1 151 . 1 . 1 17 17 DT H72 H 1 1.242 0.000 . 2 . . . . . 17 T H72 . 53661 1 152 . 1 . 1 17 17 DT H73 H 1 1.242 0.000 . 2 . . . . . 17 T H73 . 53661 1 153 . 1 . 1 17 17 DT C1' C 13 85.454 0.000 . 1 . . . . . 17 T C1' . 53661 1 154 . 1 . 1 17 17 DT C4' C 13 85.609 0.000 . 1 . . . . . 17 T C4' . 53661 1 155 . 1 . 1 17 17 DT C6 C 13 139.064 0.000 . 1 . . . . . 17 T C6 . 53661 1 156 . 1 . 1 18 18 DG H1 H 1 12.657 0.000 . 1 . . . . . 18 G H1 . 53661 1 157 . 1 . 1 18 18 DG H1' H 1 5.579 0.001 . 1 . . . . . 18 G H1' . 53661 1 158 . 1 . 1 18 18 DG H2' H 1 2.304 0.001 . 1 . . . . . 18 G H2' . 53661 1 159 . 1 . 1 18 18 DG H2'' H 1 2.386 0.001 . 1 . . . . . 18 G H2'' . 53661 1 160 . 1 . 1 18 18 DG H4' H 1 4.029 0.001 . 1 . . . . . 18 G H4' . 53661 1 161 . 1 . 1 18 18 DG H8 H 1 7.604 0.000 . 1 . . . . . 18 G H8 . 53661 1 162 . 1 . 1 18 18 DG C1' C 13 84.027 0.000 . 1 . . . . . 18 G C1' . 53661 1 163 . 1 . 1 18 18 DG C4' C 13 86.699 0.000 . 1 . . . . . 18 G C4' . 53661 1 164 . 1 . 1 18 18 DG C8 C 13 138.060 0.000 . 1 . . . . . 18 G C8 . 53661 1 165 . 1 . 1 19 19 DC H1' H 1 5.843 0.000 . 1 . . . . . 19 C H1' . 53661 1 166 . 1 . 1 19 19 DC H2' H 1 1.832 0.000 . 1 . . . . . 19 C H2' . 53661 1 167 . 1 . 1 19 19 DC H4' H 1 3.715 0.001 . 1 . . . . . 19 C H4' . 53661 1 168 . 1 . 1 19 19 DC H5 H 1 5.120 0.001 . 1 . . . . . 19 C H5 . 53661 1 169 . 1 . 1 19 19 DC H6 H 1 7.127 0.002 . 1 . . . . . 19 C H6 . 53661 1 170 . 1 . 1 19 19 DC H41 H 1 7.942 0.000 . 1 . . . . . 19 C H41 . 53661 1 171 . 1 . 1 19 19 DC H42 H 1 6.449 0.001 . 1 . . . . . 19 C H42 . 53661 1 172 . 1 . 1 19 19 DC C1' C 13 86.231 0.000 . 1 . . . . . 19 C C1' . 53661 1 173 . 1 . 1 19 19 DC C4' C 13 86.261 0.000 . 1 . . . . . 19 C C4' . 53661 1 174 . 1 . 1 19 19 DC C6 C 13 142.929 0.000 . 1 . . . . . 19 C C6 . 53661 1 stop_ save_