data_34596 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34596 _Entry.Title ; Solution structure of DNA duplex containing a 7,8-dihydro-8-oxo-1,N6-ethenoadenine base modification that induces exclusively A->T transversions in Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-27 _Entry.Accession_date 2021-01-27 _Entry.Last_release_date 2021-03-31 _Entry.Original_release_date 2021-03-31 _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 A. Aralov A. V. . . 34596 2 N. Gubina N. . . . 34596 3 C. Cabrero C. . . . 34596 4 V. Tsvetkov V. B. . . 34596 5 A. Turaev A. V. . . 34596 6 B. Fedeles B. I. . . 34596 7 R. Croy R. G. . . 34596 8 E. Isaakova E. A. . . 34596 9 D. Melnik D. . . . 34596 10 S. Dukova S. . . . 34596 11 A. Khrulev A. A. . . 34596 12 A. Varizhuk A. M. . . 34596 13 C. Gonzalez C. . . . 34596 14 T. Zatsepin T. S. . . 34596 15 J. Essigmann J. M. . . 34596 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34596 'Modified DNA' . 34596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 146 34596 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 . . 2022-06-10 2021-01-27 update BMRB 'update entry citation' 34596 1 . . 2022-02-25 2021-01-27 original author 'original release' 34596 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7NBP 'BMRB Entry Tracking System' 34596 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34596 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35234900 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 7,8-Dihydro-8-oxo-1,N6-ethenoadenine: an exclusively Hoogsteen-paired thymine mimic in DNA that induces A\u2192T transversions in Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 50 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3056 _Citation.Page_last 3069 _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 Andrey Aralov A. V. . . 34596 1 2 Nina Gubina N. . . . 34596 1 3 Cristina Cabrero C. . . . 34596 1 4 Vladimir Tsvetkov V. B. . . 34596 1 5 Anton Turaev A. V. . . 34596 1 6 Bogdan Fedeles B. I. . . 34596 1 7 Robert Croy R. G. . . 34596 1 8 Ekaterina Isaakova E. A. . . 34596 1 9 Denis Melnik D. . . . 34596 1 10 Svetlana Dukova S. . . . 34596 1 11 Dmitriy Ryazantsev D. Y. . . 34596 1 12 Alexei Khrulev A. A. . . 34596 1 13 Anna Varizhuk A. M. . . 34596 1 14 Carlos Gonzalez C. . . . 34596 1 15 Timofei Zatsepin T. S. . . 34596 1 16 John Essigmann J. M. . . 34596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34596 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*TP*AP*CP*(EDA)P*CP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*GP*AP*GP*TP*AP*C)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34596 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34596 _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 ; GTACXCATG ; _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2763.845 _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 . DG . 34596 1 2 . DT . 34596 1 3 . DA . 34596 1 4 . DC . 34596 1 5 . U7T . 34596 1 6 . DC . 34596 1 7 . DA . 34596 1 8 . DT . 34596 1 9 . DG . 34596 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 34596 1 . DT 2 2 34596 1 . DA 3 3 34596 1 . DC 4 4 34596 1 . U7T 5 5 34596 1 . DC 6 6 34596 1 . DA 7 7 34596 1 . DT 8 8 34596 1 . DG 9 9 34596 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34596 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CATGAGTAC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2739.824 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 34596 2 2 . DA . 34596 2 3 . DT . 34596 2 4 . DG . 34596 2 5 . DA . 34596 2 6 . DG . 34596 2 7 . DT . 34596 2 8 . DA . 34596 2 9 . DC . 34596 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 34596 2 . DA 2 2 34596 2 . DT 3 3 34596 2 . DG 4 4 34596 2 . DA 5 5 34596 2 . DG 6 6 34596 2 . DT 7 7 34596 2 . DA 8 8 34596 2 . DC 9 9 34596 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 34596 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34596 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34596 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 34596 _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' . . . . . . . . . . . . . . . . 34596 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34596 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_U7T _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_U7T _Chem_comp.Entry_ID 34596 _Chem_comp.ID U7T _Chem_comp.Provenance PDB _Chem_comp.Name '[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-1~{H}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code U7T _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 7,8-dihydro-8-oxo-1,N6-ethenoadenine _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C12 H14 N5 O6 P' _Chem_comp.Formula_weight 355.243 _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34596 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 M DNA (5'-D(*GP*TP*AP*CP*(EDA)P*CP*AP*TP*G)-3'), 0.5 M DNA (5'-D(*CP*AP*TP*GP*AP*GP*TP*AP*C)-3'), 25 mM sodium phosphate, 100 mM sodium chloride, 0.5 % v/v DSS, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*GP*TP*AP*CP*(EDA)P*CP*AP*TP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . M . . . . 34596 1 2 "DNA (5'-D(*CP*AP*TP*GP*AP*GP*TP*AP*C)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 0.5 . . M . . . . 34596 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34596 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34596 1 5 DSS 'natural abundance' . . . . . . 0.5 . . '% v/v' . . . . 34596 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 34596 _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' 125 . mM 34596 1 pH 7 . pH 34596 1 pressure 1 . atm 34596 1 temperature 276 . K 34596 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34596 _Sample_condition_list.ID 2 _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' 125 . mM 34596 2 pH 7 . pH 34596 2 pressure 1 . atm 34596 2 temperature 278 . K 34596 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34596 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34596 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34596 1 processing . 34596 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34596 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard & Kneller' . . 34596 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34596 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34596 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 18 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34596 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34596 3 'structure calculation' . 34596 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34596 _Software.ID 4 _Software.Type . _Software.Name MOLMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 34596 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34596 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34596 _Software.ID 5 _Software.Type . _Software.Name 3DNA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lu & Olson' . . 34596 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34596 5 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 34596 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 34596 _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 . 600 . . . 34596 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 34596 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34596 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34596 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34596 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 34596 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34596 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 34596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34596 1 2 '2D 1H-1H TOCSY' . . . 34596 1 3 '2D 1H-1H NOESY' . . . 34596 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 5.607 0.002 . . . . . . A 1 DG H1' . 34596 1 2 . 1 . 1 1 1 DG H2' H 1 2.337 0.003 . . . . . . A 1 DG H2' . 34596 1 3 . 1 . 1 1 1 DG H2'' H 1 2.433 0.003 . . . . . . A 1 DG H2'' . 34596 1 4 . 1 . 1 1 1 DG H3' H 1 4.478 0.002 . . . . . . A 1 DG H3' . 34596 1 5 . 1 . 1 1 1 DG H4' H 1 3.890 0.001 . . . . . . A 1 DG H4' . 34596 1 6 . 1 . 1 1 1 DG H8 H 1 7.584 0.002 . . . . . . A 1 DG H8 . 34596 1 7 . 1 . 1 2 2 DT H1' H 1 5.410 0.002 . . . . . . A 2 DT H1' . 34596 1 8 . 1 . 1 2 2 DT H2' H 1 1.919 0.003 . . . . . . A 2 DT H2' . 34596 1 9 . 1 . 1 2 2 DT H2'' H 1 2.230 0.002 . . . . . . A 2 DT H2'' . 34596 1 10 . 1 . 1 2 2 DT H3 H 1 13.347 0.002 . . . . . . A 2 DT H3 . 34596 1 11 . 1 . 1 2 2 DT H3' H 1 4.597 0.002 . . . . . . A 2 DT H3' . 34596 1 12 . 1 . 1 2 2 DT H4' H 1 3.928 0.002 . . . . . . A 2 DT H4' . 34596 1 13 . 1 . 1 2 2 DT H6 H 1 7.145 0.001 . . . . . . A 2 DT H6 . 34596 1 14 . 1 . 1 2 2 DT H71 H 1 1.052 0.002 . . . . . . A 2 DT H71 . 34596 1 15 . 1 . 1 2 2 DT H72 H 1 1.052 0.002 . . . . . . A 2 DT H72 . 34596 1 16 . 1 . 1 2 2 DT H73 H 1 1.052 0.002 . . . . . . A 2 DT H73 . 34596 1 17 . 1 . 1 3 3 DA H1' H 1 5.783 0.003 . . . . . . A 3 DA H1' . 34596 1 18 . 1 . 1 3 3 DA H2 H 1 7.030 0.002 . . . . . . A 3 DA H2 . 34596 1 19 . 1 . 1 3 3 DA H2' H 1 2.308 0.002 . . . . . . A 3 DA H2' . 34596 1 20 . 1 . 1 3 3 DA H2'' H 1 2.430 0.002 . . . . . . A 3 DA H2'' . 34596 1 21 . 1 . 1 3 3 DA H3' H 1 4.698 0.001 . . . . . . A 3 DA H3' . 34596 1 22 . 1 . 1 3 3 DA H8 H 1 7.937 0.001 . . . . . . A 3 DA H8 . 34596 1 23 . 1 . 1 4 4 DC H1' H 1 5.306 0.001 . . . . . . A 4 DC H1' . 34596 1 24 . 1 . 1 4 4 DC H2' H 1 1.171 0.003 . . . . . . A 4 DC H2' . 34596 1 25 . 1 . 1 4 4 DC H2'' H 1 1.826 0.003 . . . . . . A 4 DC H2'' . 34596 1 26 . 1 . 1 4 4 DC H3' H 1 4.442 0.002 . . . . . . A 4 DC H3' . 34596 1 27 . 1 . 1 4 4 DC H4' H 1 3.810 0.001 . . . . . . A 4 DC H4' . 34596 1 28 . 1 . 1 4 4 DC H5 H 1 4.373 0.002 . . . . . . A 4 DC H5 . 34596 1 29 . 1 . 1 4 4 DC H6 H 1 6.525 0.001 . . . . . . A 4 DC H6 . 34596 1 30 . 1 . 1 4 4 DC H41 H 1 6.368 0.002 . . . . . . A 4 DC H41 . 34596 1 31 . 1 . 1 4 4 DC H42 H 1 7.516 0.002 . . . . . . A 4 DC H42 . 34596 1 32 . 1 . 1 5 5 U7T H1' H 1 5.631 0.002 . . . . . . A 5 U7T H1' . 34596 1 33 . 1 . 1 5 5 U7T H2 H 1 8.533 0.001 . . . . . . A 5 U7T H4 . 34596 1 34 . 1 . 1 5 5 U7T H2' H 1 2.256 0.003 . . . . . . A 5 U7T H2' . 34596 1 35 . 1 . 1 5 5 U7T H2'' H 1 2.994 0.003 . . . . . . A 5 U7T H2'' . 34596 1 36 . 1 . 1 5 5 U7T H3' H 1 4.636 0.001 . . . . . . A 5 U7T H3' . 34596 1 37 . 1 . 1 5 5 U7T H4' H 1 3.928 0.002 . . . . . . A 5 U7T H4' . 34596 1 38 . 1 . 1 5 5 U7T H5' H 1 3.764 0.002 . . . . . . A 5 U7T H5' . 34596 1 39 . 1 . 1 5 5 U7T H5'' H 1 3.811 0.004 . . . . . . A 5 U7T H5'' . 34596 1 40 . 1 . 1 5 5 U7T H7 H 1 13.470 0.005 . . . . . . A 5 U7T H2 . 34596 1 41 . 1 . 1 5 5 U7T H10 H 1 7.322 0.001 . . . . . . A 5 U7T H5 . 34596 1 42 . 1 . 1 5 5 U7T H11 H 1 6.957 0.002 . . . . . . A 5 U7T H6 . 34596 1 43 . 1 . 1 6 6 DC H1' H 1 4.859 0.002 . . . . . . A 6 DC H1' . 34596 1 44 . 1 . 1 6 6 DC H2' H 1 1.871 0.003 . . . . . . A 6 DC H2' . 34596 1 45 . 1 . 1 6 6 DC H2'' H 1 2.030 0.002 . . . . . . A 6 DC H2'' . 34596 1 46 . 1 . 1 6 6 DC H3' H 1 4.533 0.001 . . . . . . A 6 DC H3' . 34596 1 47 . 1 . 1 6 6 DC H4' H 1 3.816 0.001 . . . . . . A 6 DC H4' . 34596 1 48 . 1 . 1 6 6 DC H5 H 1 4.976 0.001 . . . . . . A 6 DC H5 . 34596 1 49 . 1 . 1 6 6 DC H6 H 1 7.233 0.001 . . . . . . A 6 DC H6 . 34596 1 50 . 1 . 1 6 6 DC H41 H 1 5.840 0.004 . . . . . . A 6 DC H41 . 34596 1 51 . 1 . 1 6 6 DC H42 H 1 7.176 0.001 . . . . . . A 6 DC H42 . 34596 1 52 . 1 . 1 7 7 DA H1' H 1 5.922 0.002 . . . . . . A 7 DA H1' . 34596 1 53 . 1 . 1 7 7 DA H2 H 1 7.292 0.001 . . . . . . A 7 DA H2 . 34596 1 54 . 1 . 1 7 7 DA H2' H 1 2.377 0.003 . . . . . . A 7 DA H2' . 34596 1 55 . 1 . 1 7 7 DA H2'' H 1 2.593 0.003 . . . . . . A 7 DA H2'' . 34596 1 56 . 1 . 1 7 7 DA H3' H 1 4.708 0.002 . . . . . . A 7 DA H3' . 34596 1 57 . 1 . 1 7 7 DA H4' H 1 4.121 0.001 . . . . . . A 7 DA H4' . 34596 1 58 . 1 . 1 7 7 DA H8 H 1 8.000 0.001 . . . . . . A 7 DA H8 . 34596 1 59 . 1 . 1 8 8 DT H1' H 1 5.426 0.002 . . . . . . A 8 DT H1' . 34596 1 60 . 1 . 1 8 8 DT H2' H 1 1.532 0.007 . . . . . . A 8 DT H2' . 34596 1 61 . 1 . 1 8 8 DT H2'' H 1 1.979 0.004 . . . . . . A 8 DT H2'' . 34596 1 62 . 1 . 1 8 8 DT H3 H 1 13.367 0.002 . . . . . . A 8 DT H3 . 34596 1 63 . 1 . 1 8 8 DT H3' H 1 4.515 0.002 . . . . . . A 8 DT H3' . 34596 1 64 . 1 . 1 8 8 DT H4' H 1 3.785 0.002 . . . . . . A 8 DT H4' . 34596 1 65 . 1 . 1 8 8 DT H6 H 1 6.813 0.002 . . . . . . A 8 DT H6 . 34596 1 66 . 1 . 1 8 8 DT H71 H 1 1.169 0.002 . . . . . . A 8 DT H71 . 34596 1 67 . 1 . 1 8 8 DT H72 H 1 1.169 0.002 . . . . . . A 8 DT H72 . 34596 1 68 . 1 . 1 8 8 DT H73 H 1 1.169 0.002 . . . . . . A 8 DT H73 . 34596 1 69 . 1 . 1 9 9 DG H1' H 1 5.762 0.001 . . . . . . A 9 DG H1' . 34596 1 70 . 1 . 1 9 9 DG H2' H 1 1.994 0.003 . . . . . . A 9 DG H2' . 34596 1 71 . 1 . 1 9 9 DG H2'' H 1 2.281 0.004 . . . . . . A 9 DG H2'' . 34596 1 72 . 1 . 1 9 9 DG H3' H 1 4.353 0.002 . . . . . . A 9 DG H3' . 34596 1 73 . 1 . 1 9 9 DG H4' H 1 3.837 0.001 . . . . . . A 9 DG H4' . 34596 1 74 . 1 . 1 9 9 DG H8 H 1 7.517 0.001 . . . . . . A 9 DG H8 . 34596 1 75 . 2 . 2 1 1 DC H1' H 1 5.296 0.001 . . . . . . B 10 DC H1' . 34596 1 76 . 2 . 2 1 1 DC H2' H 1 1.715 0.003 . . . . . . B 10 DC H2' . 34596 1 77 . 2 . 2 1 1 DC H2'' H 1 2.117 0.002 . . . . . . B 10 DC H2'' . 34596 1 78 . 2 . 2 1 1 DC H3' H 1 4.392 0.003 . . . . . . B 10 DC H3' . 34596 1 79 . 2 . 2 1 1 DC H4' H 1 3.737 0.002 . . . . . . B 10 DC H4' . 34596 1 80 . 2 . 2 1 1 DC H5 H 1 5.584 0.001 . . . . . . B 10 DC H5 . 34596 1 81 . 2 . 2 1 1 DC H6 H 1 7.388 0.002 . . . . . . B 10 DC H6 . 34596 1 82 . 2 . 2 1 1 DC H41 H 1 6.899 0.002 . . . . . . B 10 DC H41 . 34596 1 83 . 2 . 2 1 1 DC H42 H 1 7.910 0.001 . . . . . . B 10 DC H42 . 34596 1 84 . 2 . 2 2 2 DA H1' H 1 5.956 0.002 . . . . . . B 11 DA H1' . 34596 1 85 . 2 . 2 2 2 DA H2 H 1 7.452 0.002 . . . . . . B 11 DA H2 . 34596 1 86 . 2 . 2 2 2 DA H2' H 1 2.442 0.003 . . . . . . B 11 DA H2' . 34596 1 87 . 2 . 2 2 2 DA H2'' H 1 2.626 0.003 . . . . . . B 11 DA H2'' . 34596 1 88 . 2 . 2 2 2 DA H3' H 1 4.712 0.001 . . . . . . B 11 DA H3' . 34596 1 89 . 2 . 2 2 2 DA H4' H 1 4.102 0.001 . . . . . . B 11 DA H4' . 34596 1 90 . 2 . 2 2 2 DA H8 H 1 8.097 0.001 . . . . . . B 11 DA H8 . 34596 1 91 . 2 . 2 3 3 DT H1' H 1 5.295 0.001 . . . . . . B 12 DT H1' . 34596 1 92 . 2 . 2 3 3 DT H2' H 1 1.577 0.001 . . . . . . B 12 DT H2' . 34596 1 93 . 2 . 2 3 3 DT H2'' H 1 1.952 0.003 . . . . . . B 12 DT H2'' . 34596 1 94 . 2 . 2 3 3 DT H3 H 1 13.181 0.001 . . . . . . B 12 DT H3 . 34596 1 95 . 2 . 2 3 3 DT H3' H 1 4.516 0.001 . . . . . . B 12 DT H3' . 34596 1 96 . 2 . 2 3 3 DT H4' H 1 3.845 0.002 . . . . . . B 12 DT H4' . 34596 1 97 . 2 . 2 3 3 DT H6 H 1 6.811 0.001 . . . . . . B 12 DT H6 . 34596 1 98 . 2 . 2 3 3 DT H71 H 1 1.018 0.002 . . . . . . B 12 DT H71 . 34596 1 99 . 2 . 2 3 3 DT H72 H 1 1.018 0.002 . . . . . . B 12 DT H72 . 34596 1 100 . 2 . 2 3 3 DT H73 H 1 1.018 0.002 . . . . . . B 12 DT H73 . 34596 1 101 . 2 . 2 4 4 DG H1 H 1 12.002 0.002 . . . . . . B 13 DG H1 . 34596 1 102 . 2 . 2 4 4 DG H1' H 1 4.995 0.001 . . . . . . B 13 DG H1' . 34596 1 103 . 2 . 2 4 4 DG H2' H 1 2.373 0.004 . . . . . . B 13 DG H2' . 34596 1 104 . 2 . 2 4 4 DG H2'' H 1 2.403 0.003 . . . . . . B 13 DG H2'' . 34596 1 105 . 2 . 2 4 4 DG H3' H 1 4.675 0.001 . . . . . . B 13 DG H3' . 34596 1 106 . 2 . 2 4 4 DG H4' H 1 3.988 0.001 . . . . . . B 13 DG H4' . 34596 1 107 . 2 . 2 4 4 DG H8 H 1 7.588 0.001 . . . . . . B 13 DG H8 . 34596 1 108 . 2 . 2 5 5 DA H1' H 1 5.784 0.002 . . . . . . B 14 DA H1' . 34596 1 109 . 2 . 2 5 5 DA H2 H 1 7.443 0.001 . . . . . . B 14 DA H2 . 34596 1 110 . 2 . 2 5 5 DA H2' H 1 2.437 0.004 . . . . . . B 14 DA H2' . 34596 1 111 . 2 . 2 5 5 DA H2'' H 1 2.621 0.003 . . . . . . B 14 DA H2'' . 34596 1 112 . 2 . 2 5 5 DA H3' H 1 4.153 0.001 . . . . . . B 14 DA H3' . 34596 1 113 . 2 . 2 5 5 DA H8 H 1 7.838 0.001 . . . . . . B 14 DA H8 . 34596 1 114 . 2 . 2 6 6 DG H1 H 1 12.369 0.002 . . . . . . B 15 DG H1 . 34596 1 115 . 2 . 2 6 6 DG H1' H 1 5.515 0.001 . . . . . . B 15 DG H1' . 34596 1 116 . 2 . 2 6 6 DG H2' H 1 2.179 0.003 . . . . . . B 15 DG H2' . 34596 1 117 . 2 . 2 6 6 DG H2'' H 1 2.398 0.003 . . . . . . B 15 DG H2'' . 34596 1 118 . 2 . 2 6 6 DG H3' H 1 4.618 0.001 . . . . . . B 15 DG H3' . 34596 1 119 . 2 . 2 6 6 DG H4' H 1 4.078 0.001 . . . . . . B 15 DG H4' . 34596 1 120 . 2 . 2 6 6 DG H8 H 1 7.348 0.001 . . . . . . B 15 DG H8 . 34596 1 121 . 2 . 2 7 7 DT H1' H 1 5.332 0.002 . . . . . . B 16 DT H1' . 34596 1 122 . 2 . 2 7 7 DT H2' H 1 1.679 0.002 . . . . . . B 16 DT H2' . 34596 1 123 . 2 . 2 7 7 DT H2'' H 1 2.091 0.003 . . . . . . B 16 DT H2'' . 34596 1 124 . 2 . 2 7 7 DT H3 H 1 13.263 0.001 . . . . . . B 16 DT H3 . 34596 1 125 . 2 . 2 7 7 DT H3' H 1 4.515 0.002 . . . . . . B 16 DT H3' . 34596 1 126 . 2 . 2 7 7 DT H4' H 1 3.854 0.000 . . . . . . B 16 DT H4' . 34596 1 127 . 2 . 2 7 7 DT H6 H 1 6.839 0.001 . . . . . . B 16 DT H6 . 34596 1 128 . 2 . 2 7 7 DT H71 H 1 1.104 0.002 . . . . . . B 16 DT H71 . 34596 1 129 . 2 . 2 7 7 DT H72 H 1 1.104 0.002 . . . . . . B 16 DT H72 . 34596 1 130 . 2 . 2 7 7 DT H73 H 1 1.104 0.002 . . . . . . B 16 DT H73 . 34596 1 131 . 2 . 2 8 8 DA H1' H 1 5.903 0.001 . . . . . . B 17 DA H1' . 34596 1 132 . 2 . 2 8 8 DA H2 H 1 7.156 0.001 . . . . . . B 17 DA H2 . 34596 1 133 . 2 . 2 8 8 DA H2' H 1 2.316 0.004 . . . . . . B 17 DA H2' . 34596 1 134 . 2 . 2 8 8 DA H2'' H 1 2.538 0.002 . . . . . . B 17 DA H2'' . 34596 1 135 . 2 . 2 8 8 DA H3' H 1 4.677 0.001 . . . . . . B 17 DA H3' . 34596 1 136 . 2 . 2 8 8 DA H4' H 1 4.080 0.001 . . . . . . B 17 DA H4' . 34596 1 137 . 2 . 2 8 8 DA H8 H 1 7.931 0.002 . . . . . . B 17 DA H8 . 34596 1 138 . 2 . 2 9 9 DC H1' H 1 5.681 0.002 . . . . . . B 18 DC H1' . 34596 1 139 . 2 . 2 9 9 DC H2' H 1 1.747 0.005 . . . . . . B 18 DC H2' . 34596 1 140 . 2 . 2 9 9 DC H2'' H 1 1.792 0.003 . . . . . . B 18 DC H2'' . 34596 1 141 . 2 . 2 9 9 DC H3' H 1 4.143 0.001 . . . . . . B 18 DC H3' . 34596 1 142 . 2 . 2 9 9 DC H4' H 1 3.671 0.002 . . . . . . B 18 DC H4' . 34596 1 143 . 2 . 2 9 9 DC H5 H 1 4.898 0.004 . . . . . . B 18 DC H5 . 34596 1 144 . 2 . 2 9 9 DC H6 H 1 6.990 0.002 . . . . . . B 18 DC H6 . 34596 1 145 . 2 . 2 9 9 DC H41 H 1 6.636 0.002 . . . . . . B 18 DC H41 . 34596 1 146 . 2 . 2 9 9 DC H42 H 1 7.878 0.001 . . . . . . B 18 DC H42 . 34596 1 stop_ save_