data_36455 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36455 _Entry.Title ; C4'-SCF3-DT modifeid DNA-DNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-18 _Entry.Accession_date 2022-11-08 _Entry.Last_release_date 2022-11-08 _Entry.Original_release_date 2022-11-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 Q. Li Q. . . . 36455 2 M. Trajkovski M. . . . 36455 3 C. Fan C. . . . 36455 4 J. Chen J. . . . 36455 5 Y. Zhou Y. . . . 36455 6 K. Lu K. . . . 36455 7 H. Li H. . . . 36455 8 X. Su X. . . . 36455 9 Z. Xi Z. . . . 36455 10 J. Plavec J. . . . 36455 11 C. Zhou C. . . . 36455 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36455 Trifluoromethylthio . 36455 modified . 36455 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36455 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 187 36455 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 . . 2025-11-01 . original BMRB . 36455 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7W0V 'BMRB Entry Tracking System' 36455 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36455 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36163470 _Citation.DOI 10.1002/anie.202201848 _Citation.Full_citation . _Citation.Title ; 4'-SCF(3) -Labeling Constitutes a Sensitive (19) F NMR Probe for Characterization of Interactions in the Minor Groove of DNA. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem Int Ed Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 61 _Citation.Journal_issue 47 _Citation.Journal_ASTM ACIEAY _Citation.Journal_ISSN 1433-7851 _Citation.Journal_CSD 0179 _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 e202201848 _Citation.Page_last e202201848 _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 Qiang Li Q. . . . 36455 1 2 Marko Trajkovski M. . . . 36455 1 3 Chaochao Fan C. . . . 36455 1 4 Jialiang Chen J. . . . 36455 1 5 Yifei Zhou Y. . . . 36455 1 6 Kuan Lu K. . . . 36455 1 7 Hongjun Li H. . . . 36455 1 8 Xuncheng Su X. . . . 36455 1 9 Zhen Xi Z. . . . 36455 1 10 Janez Plavec J. . . . 36455 1 11 Chuanzheng Zhou C. . . . 36455 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36455 _Assembly.ID 1 _Assembly.Name "C4'-SCF3-DT modifeid DNA-DNA duplex" _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 6188.096 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36455 1 2 entity_2 2 $entity_2 B B yes . . . . . . 36455 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent sing . 1 entity_1 1 DT 4 4 O3' . 1 entity_1 1 84E 5 5 P . . A 4 DT O3' . . A 5 84E P 36455 1 2 covalent sing . 1 entity_1 1 84E 5 5 O3' . 1 entity_1 1 DA 6 6 P . . A 5 84E O3' . . A 6 DA P 36455 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . DT 4 4 HO3' A 4 DT HO3' 36455 1 2 . 1 . 84E 5 5 OP3 A 5 84E OP3 36455 1 3 . 1 . DA 6 6 OP3 A 6 DA OP3 36455 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 DC 1 . A 1 DC . start . . 36455 1 . 1 1 10 DC 10 . A 10 DC . end . . 36455 1 . 1 1 2 DC 2 . A 2 DC . middle . . 36455 1 . 1 1 3 DA 3 . A 3 DA . middle . . 36455 1 . 1 1 4 DT 4 . A 4 DT . middle . . 36455 1 . 1 1 5 84E 5 . A 5 84E . middle . . 36455 1 . 1 1 6 DA 6 . A 6 DA . middle . . 36455 1 . 1 1 7 DT 7 . A 7 DT . middle . . 36455 1 . 1 1 8 DA 8 . A 8 DA . middle . . 36455 1 . 1 1 9 DG 9 . A 9 DG . middle . . 36455 1 . 2 2 1 DG 1 . B 11 DG . start . . 36455 1 . 2 2 10 DG 10 . B 20 DG . end . . 36455 1 . 2 2 2 DC 2 . B 12 DC . middle . . 36455 1 . 2 2 3 DT 3 . B 13 DT . middle . . 36455 1 . 2 2 4 DA 4 . B 14 DA . middle . . 36455 1 . 2 2 5 DT 5 . B 15 DT . middle . . 36455 1 . 2 2 6 DA 6 . B 16 DA . middle . . 36455 1 . 2 2 7 DA 7 . B 17 DA . middle . . 36455 1 . 2 2 8 DT 8 . B 18 DT . middle . . 36455 1 . 2 2 9 DG 9 . B 19 DG . middle . . 36455 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36455 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*CP*CP*AP*TP*(DSW)P*AP*TP*AP*GP*C)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _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 ; CCATXATAGC ; _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3104.055 _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 1 DC . 36455 1 2 2 DC . 36455 1 3 3 DA . 36455 1 4 4 DT . 36455 1 5 5 84E $chem_comp_84E 36455 1 6 6 DA . 36455 1 7 7 DT . 36455 1 8 8 DA . 36455 1 9 9 DG . 36455 1 10 10 DC . 36455 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 . DC 1 1 36455 1 . DC 2 2 36455 1 . DA 3 3 36455 1 . DT 4 4 36455 1 . 84E 5 5 36455 1 . DA 6 6 36455 1 . DT 7 7 36455 1 . DA 8 8 36455 1 . DG 9 9 36455 1 . DC 10 10 36455 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 36455 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*GP*CP*TP*AP*TP*AP*AP*TP*GP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _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 ; GCTATAATGG ; _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3084.041 _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 11 DG . 36455 2 2 12 DC . 36455 2 3 13 DT . 36455 2 4 14 DA . 36455 2 5 15 DT . 36455 2 6 16 DA . 36455 2 7 17 DA . 36455 2 8 18 DT . 36455 2 9 19 DG . 36455 2 10 20 DG . 36455 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 . DG 1 1 36455 2 . DC 2 2 36455 2 . DT 3 3 36455 2 . DA 4 4 36455 2 . DT 5 5 36455 2 . DA 6 6 36455 2 . DA 7 7 36455 2 . DT 8 8 36455 2 . DG 9 9 36455 2 . DG 10 10 36455 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 36455 _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 . 10160 'no natural source' . 'Octodon degus' . . . . . . . . . . . . . . . . . . . . 36455 1 2 2 $entity_2 . 10160 'no natural source' . 'Octodon degus' . . . . . . . . . . . . . . . . . . . . 36455 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 36455 _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' unidentified . . . . . . . . . . . . . . . 36455 1 2 2 $entity_2 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36455 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_84E _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_84E _Chem_comp.Entry_ID 36455 _Chem_comp.ID 84E _Chem_comp.Provenance . _Chem_comp.Name ; [(2S,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate ; _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 84E _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 'C11 H14 F3 N2 O8 P S' _Chem_comp.Formula_weight 422.271 _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 36455 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM no DNA (5'-D(*CP*CP*AP*TP*(DST)P*AP*TP*AP*GP*C)-3'), 0.4 mM no DNA (5'-D(*GP*CP*TP*AP*TP*AP*AP*TP*GP*G)-3'), 100 % no D2O, 10 mM no sodium phosphate, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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(*CP*CP*AP*TP*(DSW)P*AP*TP*AP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.4 . . mM . . . . 36455 1 2 "DNA (5'-D(*GP*CP*TP*AP*TP*AP*AP*TP*GP*G)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . DNA 0.4 . . mM . . . . 36455 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36455 1 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36455 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36455 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM no DNA (5'-D(*CP*CP*AP*TP*(DST)P*AP*TP*AP*GP*C)-3'), 0.4 mM no DNA (5'-D(*GP*CP*TP*AP*TP*AP*AP*TP*GP*G)-3'), 10 % no D2O, 10 mM no sodium phosphate, 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(*CP*CP*AP*TP*(DSW)P*AP*TP*AP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.4 . . mM . . . . 36455 2 2 "DNA (5'-D(*GP*CP*TP*AP*TP*AP*AP*TP*GP*G)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . DNA 0.4 . . mM . . . . 36455 2 3 'sodium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36455 2 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36455 2 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36455 2 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 36455 _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 36455 1 pH 7.0 . pH 36455 1 pressure 1 . atm 36455 1 temperature 278 . K 36455 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36455 _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' . . 36455 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36455 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36455 _Software.ID 2 _Software.Type . _Software.Name Amber _Software.Version . _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' . . 36455 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36455 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36455 _Software.ID 3 _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' . . 36455 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36455 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36455 _Software.ID 4 _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 'Lee W, Tonelli M, Markley JL' . . 36455 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36455 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36455 _Software.ID 5 _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 'Lee W, Tonelli M, Markley JL' . . 36455 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36455 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 36455 _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_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36455 _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 . . . 36455 1 stop_ 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 36455 _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' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36455 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36455 1 3 '2D DQF-COSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36455 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36455 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36455 _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 protons . . . . ppm 0 external direct 1.0 . . . . . 36455 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 36455 _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 $chemical_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' 1 $sample_1 anisotropic 36455 1 2 '2D 1H-1H NOESY' 2 $sample_2 anisotropic 36455 1 3 '2D DQF-COSY' 1 $sample_1 anisotropic 36455 1 4 '2D 1H-1H TOCSY' 1 $sample_1 anisotropic 36455 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 DC H1' H 1 5.963 0.002 11 1 . . . . A 1 DC H1' . 36455 1 2 . 1 . 1 1 1 DC H2' H 1 2.130 0.005 11 1 . . . . A 1 DC H2' . 36455 1 3 . 1 . 1 1 1 DC H2'' H 1 2.531 0.006 7 1 . . . . A 1 DC H2'' . 36455 1 4 . 1 . 1 1 1 DC H3' H 1 4.674 0.001 10 1 . . . . A 1 DC H3' . 36455 1 5 . 1 . 1 1 1 DC H4' H 1 4.112 0.002 6 1 . . . . A 1 DC H4' . 36455 1 6 . 1 . 1 1 1 DC H5 H 1 5.928 0.001 5 1 . . . . A 1 DC H5 . 36455 1 7 . 1 . 1 1 1 DC H5' H 1 3.763 0.003 7 2 . . . . A 1 DC H5' . 36455 1 8 . 1 . 1 1 1 DC H5'' H 1 3.763 0.003 7 2 . . . . A 1 DC H5'' . 36455 1 9 . 1 . 1 1 1 DC H6 H 1 7.777 0.002 9 1 . . . . A 1 DC H6 . 36455 1 10 . 1 . 1 2 2 DC H1' H 1 5.459 0.001 15 1 . . . . A 2 DC H1' . 36455 1 11 . 1 . 1 2 2 DC H2' H 1 2.230 0.001 7 1 . . . . A 2 DC H2' . 36455 1 12 . 1 . 1 2 2 DC H2'' H 1 2.483 0.002 7 1 . . . . A 2 DC H2'' . 36455 1 13 . 1 . 1 2 2 DC H3' H 1 4.882 0.001 9 1 . . . . A 2 DC H3' . 36455 1 14 . 1 . 1 2 2 DC H4' H 1 4.149 0.003 7 1 . . . . A 2 DC H4' . 36455 1 15 . 1 . 1 2 2 DC H5 H 1 5.706 0.001 11 1 . . . . A 2 DC H5 . 36455 1 16 . 1 . 1 2 2 DC H5' H 1 4.058 0.003 4 1 . . . . A 2 DC H5' . 36455 1 17 . 1 . 1 2 2 DC H5'' H 1 4.021 0.002 5 1 . . . . A 2 DC H5'' . 36455 1 18 . 1 . 1 2 2 DC H6 H 1 7.644 0.002 14 1 . . . . A 2 DC H6 . 36455 1 19 . 1 . 1 3 3 DA H1' H 1 6.323 0.002 18 1 . . . . A 3 DA H1' . 36455 1 20 . 1 . 1 3 3 DA H2 H 1 7.743 0.002 6 1 . . . . A 3 DA H2 . 36455 1 21 . 1 . 1 3 3 DA H2' H 1 2.816 0.003 8 1 . . . . A 3 DA H2' . 36455 1 22 . 1 . 1 3 3 DA H2'' H 1 2.966 0.001 7 1 . . . . A 3 DA H2'' . 36455 1 23 . 1 . 1 3 3 DA H3' H 1 5.074 0.003 9 1 . . . . A 3 DA H3' . 36455 1 24 . 1 . 1 3 3 DA H4' H 1 4.477 0.004 11 1 . . . . A 3 DA H4' . 36455 1 25 . 1 . 1 3 3 DA H5' H 1 4.096 0.004 5 1 . . . . A 3 DA H5' . 36455 1 26 . 1 . 1 3 3 DA H5'' H 1 4.192 0.005 7 1 . . . . A 3 DA H5'' . 36455 1 27 . 1 . 1 3 3 DA H8 H 1 8.429 0.001 14 1 . . . . A 3 DA H8 . 36455 1 28 . 1 . 1 4 4 DT H1' H 1 5.977 0.003 14 1 . . . . A 4 DT H1' . 36455 1 29 . 1 . 1 4 4 DT H2' H 1 2.001 0.005 10 1 . . . . A 4 DT H2' . 36455 1 30 . 1 . 1 4 4 DT H2'' H 1 2.495 0.003 9 1 . . . . A 4 DT H2'' . 36455 1 31 . 1 . 1 4 4 DT H3' H 1 4.919 0.001 10 1 . . . . A 4 DT H3' . 36455 1 32 . 1 . 1 4 4 DT H4' H 1 4.194 0.002 5 1 . . . . A 4 DT H4' . 36455 1 33 . 1 . 1 4 4 DT H5' H 1 4.192 0.002 7 1 . . . . A 4 DT H5' . 36455 1 34 . 1 . 1 4 4 DT H5'' H 1 4.330 0.003 5 1 . . . . A 4 DT H5'' . 36455 1 35 . 1 . 1 4 4 DT H6 H 1 7.271 0.001 16 1 . . . . A 4 DT H6 . 36455 1 36 . 1 . 1 4 4 DT H71 H 1 1.389 0.003 15 1 . . . . A 4 DT H71 . 36455 1 37 . 1 . 1 4 4 DT H72 H 1 1.389 0.003 15 1 . . . . A 4 DT H72 . 36455 1 38 . 1 . 1 4 4 DT H73 H 1 1.389 0.003 15 1 . . . . A 4 DT H73 . 36455 1 39 . 1 . 1 5 5 84E H1' H 1 6.188 0.003 11 1 . . . . A 5 84E H1' . 36455 1 40 . 1 . 1 5 5 84E H2' H 1 2.096 0.002 8 1 . . . . A 5 84E H2' . 36455 1 41 . 1 . 1 5 5 84E H2'' H 1 2.673 0.005 7 1 . . . . A 5 84E H2'' . 36455 1 42 . 1 . 1 5 5 84E H3' H 1 5.204 0.001 13 1 . . . . A 5 84E H3' . 36455 1 43 . 1 . 1 5 5 84E H5' H 1 4.257 0.002 7 1 . . . . A 5 84E H5' . 36455 1 44 . 1 . 1 5 5 84E H5'' H 1 4.546 0.001 7 1 . . . . A 5 84E H5'' . 36455 1 45 . 1 . 1 5 5 84E H6 H 1 7.320 0.002 15 1 . . . . A 5 84E H6 . 36455 1 46 . 1 . 1 5 5 84E H71 H 1 1.679 0.002 15 1 . . . . A 5 84E H71 . 36455 1 47 . 1 . 1 5 5 84E H72 H 1 1.679 0.002 15 1 . . . . A 5 84E H72 . 36455 1 48 . 1 . 1 5 5 84E H73 H 1 1.679 0.002 15 1 . . . . A 5 84E H73 . 36455 1 49 . 1 . 1 6 6 DA H1' H 1 6.222 0.003 13 1 . . . . A 6 DA H1' . 36455 1 50 . 1 . 1 6 6 DA H2 H 1 7.172 0.001 2 1 . . . . A 6 DA H2 . 36455 1 51 . 1 . 1 6 6 DA H2' H 1 2.629 0.004 6 1 . . . . A 6 DA H2' . 36455 1 52 . 1 . 1 6 6 DA H2'' H 1 2.934 0.003 7 1 . . . . A 6 DA H2'' . 36455 1 53 . 1 . 1 6 6 DA H3' H 1 5.012 0.003 2 1 . . . . A 6 DA H3' . 36455 1 54 . 1 . 1 6 6 DA H4' H 1 4.444 0.002 8 1 . . . . A 6 DA H4' . 36455 1 55 . 1 . 1 6 6 DA H5' H 1 4.221 0.005 2 1 . . . . A 6 DA H5' . 36455 1 56 . 1 . 1 6 6 DA H5'' H 1 4.296 0.001 3 1 . . . . A 6 DA H5'' . 36455 1 57 . 1 . 1 6 6 DA H8 H 1 8.402 0.002 16 1 . . . . A 6 DA H8 . 36455 1 58 . 1 . 1 7 7 DT H1' H 1 5.497 0.003 13 1 . . . . A 7 DT H1' . 36455 1 59 . 1 . 1 7 7 DT H2' H 1 1.997 0.004 10 1 . . . . A 7 DT H2' . 36455 1 60 . 1 . 1 7 7 DT H2'' H 1 2.332 0.004 12 1 . . . . A 7 DT H2'' . 36455 1 61 . 1 . 1 7 7 DT H3' H 1 4.842 0.003 10 1 . . . . A 7 DT H3' . 36455 1 62 . 1 . 1 7 7 DT H4' H 1 4.115 0.006 9 1 . . . . A 7 DT H4' . 36455 1 63 . 1 . 1 7 7 DT H5' H 1 4.117 0.001 5 1 . . . . A 7 DT H5' . 36455 1 64 . 1 . 1 7 7 DT H5'' H 1 4.255 0.002 8 1 . . . . A 7 DT H5'' . 36455 1 65 . 1 . 1 7 7 DT H6 H 1 7.161 0.002 14 1 . . . . A 7 DT H6 . 36455 1 66 . 1 . 1 7 7 DT H71 H 1 1.458 0.004 11 1 . . . . A 7 DT H71 . 36455 1 67 . 1 . 1 7 7 DT H72 H 1 1.458 0.004 11 1 . . . . A 7 DT H72 . 36455 1 68 . 1 . 1 7 7 DT H73 H 1 1.458 0.004 11 1 . . . . A 7 DT H73 . 36455 1 69 . 1 . 1 8 8 DA H1' H 1 5.999 0.001 11 1 . . . . A 8 DA H1' . 36455 1 70 . 1 . 1 8 8 DA H2 H 1 7.237 0.001 4 1 . . . . A 8 DA H2 . 36455 1 71 . 1 . 1 8 8 DA H2' H 1 2.669 0.008 8 1 . . . . A 8 DA H2' . 36455 1 72 . 1 . 1 8 8 DA H2'' H 1 2.848 0.003 9 1 . . . . A 8 DA H2'' . 36455 1 73 . 1 . 1 8 8 DA H3' H 1 5.021 0.004 4 1 . . . . A 8 DA H3' . 36455 1 74 . 1 . 1 8 8 DA H4' H 1 4.382 0.003 7 1 . . . . A 8 DA H4' . 36455 1 75 . 1 . 1 8 8 DA H5' H 1 4.119 0.002 2 1 . . . . A 8 DA H5' . 36455 1 76 . 1 . 1 8 8 DA H5'' H 1 4.037 0.003 4 1 . . . . A 8 DA H5'' . 36455 1 77 . 1 . 1 8 8 DA H8 H 1 8.144 0.001 14 1 . . . . A 8 DA H8 . 36455 1 78 . 1 . 1 9 9 DG H1' H 1 5.776 0.002 17 1 . . . . A 9 DG H1' . 36455 1 79 . 1 . 1 9 9 DG H2' H 1 2.449 0.004 9 1 . . . . A 9 DG H2' . 36455 1 80 . 1 . 1 9 9 DG H2'' H 1 2.637 0.001 8 1 . . . . A 9 DG H2'' . 36455 1 81 . 1 . 1 9 9 DG H3' H 1 4.938 0.001 5 1 . . . . A 9 DG H3' . 36455 1 82 . 1 . 1 9 9 DG H4' H 1 4.341 0.001 10 1 . . . . A 9 DG H4' . 36455 1 83 . 1 . 1 9 9 DG H5' H 1 4.196 0.005 4 2 . . . . A 9 DG H5' . 36455 1 84 . 1 . 1 9 9 DG H5'' H 1 4.196 0.005 4 2 . . . . A 9 DG H5'' . 36455 1 85 . 1 . 1 9 9 DG H8 H 1 7.664 0.003 14 1 . . . . A 9 DG H8 . 36455 1 86 . 1 . 1 10 10 DC H1' H 1 6.100 0.013 8 1 . . . . A 10 DC H1' . 36455 1 87 . 1 . 1 10 10 DC H2' H 1 2.118 0.005 7 1 . . . . A 10 DC H2' . 36455 1 88 . 1 . 1 10 10 DC H2'' H 1 2.159 0.004 8 1 . . . . A 10 DC H2'' . 36455 1 89 . 1 . 1 10 10 DC H3' H 1 4.458 0.002 8 1 . . . . A 10 DC H3' . 36455 1 90 . 1 . 1 10 10 DC H4' H 1 4.031 0.002 9 1 . . . . A 10 DC H4' . 36455 1 91 . 1 . 1 10 10 DC H5 H 1 5.256 0.002 7 1 . . . . A 10 DC H5 . 36455 1 92 . 1 . 1 10 10 DC H5' H 1 4.216 0.004 5 2 . . . . A 10 DC H5' . 36455 1 93 . 1 . 1 10 10 DC H5'' H 1 4.216 0.004 5 2 . . . . A 10 DC H5'' . 36455 1 94 . 1 . 1 10 10 DC H6 H 1 7.356 0.002 16 1 . . . . A 10 DC H6 . 36455 1 95 . 2 . 2 1 1 DG H1' H 1 5.996 0.002 11 1 . . . . B 11 DG H1' . 36455 1 96 . 2 . 2 1 1 DG H2' H 1 2.692 0.002 9 1 . . . . B 11 DG H2' . 36455 1 97 . 2 . 2 1 1 DG H2'' H 1 2.780 0.002 9 1 . . . . B 11 DG H2'' . 36455 1 98 . 2 . 2 1 1 DG H3' H 1 4.844 0.001 7 1 . . . . B 11 DG H3' . 36455 1 99 . 2 . 2 1 1 DG H4' H 1 4.264 0.001 7 1 . . . . B 11 DG H4' . 36455 1 100 . 2 . 2 1 1 DG H5' H 1 3.735 0.003 11 2 . . . . B 11 DG H5' . 36455 1 101 . 2 . 2 1 1 DG H5'' H 1 3.735 0.003 11 2 . . . . B 11 DG H5'' . 36455 1 102 . 2 . 2 1 1 DG H8 H 1 7.984 0.000 8 1 . . . . B 11 DG H8 . 36455 1 103 . 2 . 2 2 2 DC H1' H 1 6.065 0.004 13 1 . . . . B 12 DC H1' . 36455 1 104 . 2 . 2 2 2 DC H2' H 1 2.176 0.004 9 1 . . . . B 12 DC H2' . 36455 1 105 . 2 . 2 2 2 DC H2'' H 1 2.552 0.001 8 1 . . . . B 12 DC H2'' . 36455 1 106 . 2 . 2 2 2 DC H3' H 1 4.828 0.001 8 1 . . . . B 12 DC H3' . 36455 1 107 . 2 . 2 2 2 DC H4' H 1 4.264 0.005 7 1 . . . . B 12 DC H4' . 36455 1 108 . 2 . 2 2 2 DC H5 H 1 5.325 0.002 13 1 . . . . B 12 DC H5 . 36455 1 109 . 2 . 2 2 2 DC H5' H 1 4.127 0.000 1 1 . . . . B 12 DC H5' . 36455 1 110 . 2 . 2 2 2 DC H5'' H 1 4.194 0.006 3 1 . . . . B 12 DC H5'' . 36455 1 111 . 2 . 2 2 2 DC H6 H 1 7.547 0.002 14 1 . . . . B 12 DC H6 . 36455 1 112 . 2 . 2 3 3 DT H1' H 1 5.721 0.002 15 1 . . . . B 13 DT H1' . 36455 1 113 . 2 . 2 3 3 DT H2' H 1 2.293 0.003 8 1 . . . . B 13 DT H2' . 36455 1 114 . 2 . 2 3 3 DT H2'' H 1 2.593 0.004 6 1 . . . . B 13 DT H2'' . 36455 1 115 . 2 . 2 3 3 DT H3' H 1 4.920 0.002 7 1 . . . . B 13 DT H3' . 36455 1 116 . 2 . 2 3 3 DT H4' H 1 4.196 0.005 4 1 . . . . B 13 DT H4' . 36455 1 117 . 2 . 2 3 3 DT H5' H 1 4.113 0.004 5 1 . . . . B 13 DT H5' . 36455 1 118 . 2 . 2 3 3 DT H5'' H 1 4.113 0.004 5 1 . . . . B 13 DT H5'' . 36455 1 119 . 2 . 2 3 3 DT H6 H 1 7.477 0.001 16 1 . . . . B 13 DT H6 . 36455 1 120 . 2 . 2 3 3 DT H71 H 1 1.676 0.001 13 1 . . . . B 13 DT H71 . 36455 1 121 . 2 . 2 3 3 DT H72 H 1 1.676 0.001 13 1 . . . . B 13 DT H72 . 36455 1 122 . 2 . 2 3 3 DT H73 H 1 1.676 0.001 13 1 . . . . B 13 DT H73 . 36455 1 123 . 2 . 2 4 4 DA H1' H 1 6.250 0.002 16 1 . . . . B 14 DA H1' . 36455 1 124 . 2 . 2 4 4 DA H2 H 1 7.204 0.001 3 1 . . . . B 14 DA H2 . 36455 1 125 . 2 . 2 4 4 DA H2' H 1 2.685 0.003 11 1 . . . . B 14 DA H2' . 36455 1 126 . 2 . 2 4 4 DA H2'' H 1 2.961 0.003 10 1 . . . . B 14 DA H2'' . 36455 1 127 . 2 . 2 4 4 DA H3' H 1 5.032 0.003 5 1 . . . . B 14 DA H3' . 36455 1 128 . 2 . 2 4 4 DA H4' H 1 4.447 0.004 9 1 . . . . B 14 DA H4' . 36455 1 129 . 2 . 2 4 4 DA H5' H 1 4.124 0.004 3 1 . . . . B 14 DA H5' . 36455 1 130 . 2 . 2 4 4 DA H5'' H 1 4.196 0.005 5 1 . . . . B 14 DA H5'' . 36455 1 131 . 2 . 2 4 4 DA H8 H 1 8.404 0.001 13 1 . . . . B 14 DA H8 . 36455 1 132 . 2 . 2 5 5 DT H1' H 1 5.590 0.002 12 1 . . . . B 15 DT H1' . 36455 1 133 . 2 . 2 5 5 DT H2' H 1 1.939 0.003 9 1 . . . . B 15 DT H2' . 36455 1 134 . 2 . 2 5 5 DT H2'' H 1 2.347 0.004 8 1 . . . . B 15 DT H2'' . 36455 1 135 . 2 . 2 5 5 DT H3' H 1 4.865 0.004 9 1 . . . . B 15 DT H3' . 36455 1 136 . 2 . 2 5 5 DT H4' H 1 4.134 0.003 5 1 . . . . B 15 DT H4' . 36455 1 137 . 2 . 2 5 5 DT H5' H 1 4.130 0.003 5 1 . . . . B 15 DT H5' . 36455 1 138 . 2 . 2 5 5 DT H5'' H 1 4.305 0.005 6 1 . . . . B 15 DT H5'' . 36455 1 139 . 2 . 2 5 5 DT H6 H 1 7.159 0.002 15 1 . . . . B 15 DT H6 . 36455 1 140 . 2 . 2 5 5 DT H71 H 1 1.435 0.003 12 1 . . . . B 15 DT H71 . 36455 1 141 . 2 . 2 5 5 DT H72 H 1 1.435 0.003 12 1 . . . . B 15 DT H72 . 36455 1 142 . 2 . 2 5 5 DT H73 H 1 1.435 0.003 12 1 . . . . B 15 DT H73 . 36455 1 143 . 2 . 2 6 6 DA H1' H 1 5.841 0.002 15 1 . . . . B 16 DA H1' . 36455 1 144 . 2 . 2 6 6 DA H2 H 1 6.784 0.000 4 1 . . . . B 16 DA H2 . 36455 1 145 . 2 . 2 6 6 DA H2' H 1 2.744 0.001 7 1 . . . . B 16 DA H2' . 36455 1 146 . 2 . 2 6 6 DA H2'' H 1 2.857 0.003 9 1 . . . . B 16 DA H2'' . 36455 1 147 . 2 . 2 6 6 DA H3' H 1 5.051 0.001 7 1 . . . . B 16 DA H3' . 36455 1 148 . 2 . 2 6 6 DA H4' H 1 4.386 0.001 9 1 . . . . B 16 DA H4' . 36455 1 149 . 2 . 2 6 6 DA H5' H 1 4.071 0.009 5 1 . . . . B 16 DA H5' . 36455 1 150 . 2 . 2 6 6 DA H5'' H 1 4.133 0.005 7 1 . . . . B 16 DA H5'' . 36455 1 151 . 2 . 2 6 6 DA H8 H 1 8.264 0.002 11 1 . . . . B 16 DA H8 . 36455 1 152 . 2 . 2 7 7 DA H1' H 1 6.175 0.003 14 1 . . . . B 17 DA H1' . 36455 1 153 . 2 . 2 7 7 DA H2 H 1 7.552 0.001 6 1 . . . . B 17 DA H2 . 36455 1 154 . 2 . 2 7 7 DA H2' H 1 2.548 0.003 11 1 . . . . B 17 DA H2' . 36455 1 155 . 2 . 2 7 7 DA H2'' H 1 2.908 0.002 9 1 . . . . B 17 DA H2'' . 36455 1 156 . 2 . 2 7 7 DA H3' H 1 5.024 0.005 5 1 . . . . B 17 DA H3' . 36455 1 157 . 2 . 2 7 7 DA H4' H 1 4.460 0.003 9 1 . . . . B 17 DA H4' . 36455 1 158 . 2 . 2 7 7 DA H5' H 1 4.210 0.005 7 2 . . . . B 17 DA H5' . 36455 1 159 . 2 . 2 7 7 DA H5'' H 1 4.210 0.005 7 2 . . . . B 17 DA H5'' . 36455 1 160 . 2 . 2 7 7 DA H8 H 1 8.248 0.003 12 1 . . . . B 17 DA H8 . 36455 1 161 . 2 . 2 8 8 DT H1' H 1 5.574 0.002 13 1 . . . . B 18 DT H1' . 36455 1 162 . 2 . 2 8 8 DT H2' H 1 1.744 0.005 13 1 . . . . B 18 DT H2' . 36455 1 163 . 2 . 2 8 8 DT H2'' H 1 2.159 0.002 7 1 . . . . B 18 DT H2'' . 36455 1 164 . 2 . 2 8 8 DT H3' H 1 4.782 0.002 11 1 . . . . B 18 DT H3' . 36455 1 165 . 2 . 2 8 8 DT H4' H 1 4.041 0.004 7 1 . . . . B 18 DT H4' . 36455 1 166 . 2 . 2 8 8 DT H5' H 1 4.074 0.003 4 1 . . . . B 18 DT H5' . 36455 1 167 . 2 . 2 8 8 DT H5'' H 1 4.231 0.004 6 1 . . . . B 18 DT H5'' . 36455 1 168 . 2 . 2 8 8 DT H6 H 1 6.996 0.001 15 1 . . . . B 18 DT H6 . 36455 1 169 . 2 . 2 8 8 DT H71 H 1 1.401 0.004 13 1 . . . . B 18 DT H71 . 36455 1 170 . 2 . 2 8 8 DT H72 H 1 1.401 0.004 13 1 . . . . B 18 DT H72 . 36455 1 171 . 2 . 2 8 8 DT H73 H 1 1.401 0.004 13 1 . . . . B 18 DT H73 . 36455 1 172 . 2 . 2 9 9 DG H1' H 1 5.609 0.004 11 1 . . . . B 19 DG H1' . 36455 1 173 . 2 . 2 9 9 DG H2' H 1 2.615 0.005 5 1 . . . . B 19 DG H2' . 36455 1 174 . 2 . 2 9 9 DG H2'' H 1 2.683 0.003 7 1 . . . . B 19 DG H2'' . 36455 1 175 . 2 . 2 9 9 DG H3' H 1 4.935 0.004 8 1 . . . . B 19 DG H3' . 36455 1 176 . 2 . 2 9 9 DG H4' H 1 4.312 0.001 7 1 . . . . B 19 DG H4' . 36455 1 177 . 2 . 2 9 9 DG H5' H 1 4.002 0.002 4 1 . . . . B 19 DG H5' . 36455 1 178 . 2 . 2 9 9 DG H5'' H 1 4.047 0.002 5 1 . . . . B 19 DG H5'' . 36455 1 179 . 2 . 2 9 9 DG H8 H 1 7.779 0.001 13 1 . . . . B 19 DG H8 . 36455 1 180 . 2 . 2 10 10 DG H1' H 1 6.132 0.001 7 1 . . . . B 20 DG H1' . 36455 1 181 . 2 . 2 10 10 DG H2' H 1 2.501 0.001 6 1 . . . . B 20 DG H2' . 36455 1 182 . 2 . 2 10 10 DG H2'' H 1 2.324 0.002 6 1 . . . . B 20 DG H2'' . 36455 1 183 . 2 . 2 10 10 DG H3' H 1 4.637 0.000 8 1 . . . . B 20 DG H3' . 36455 1 184 . 2 . 2 10 10 DG H4' H 1 4.208 0.003 10 1 . . . . B 20 DG H4' . 36455 1 185 . 2 . 2 10 10 DG H5' H 1 4.104 0.001 4 2 . . . . B 20 DG H5' . 36455 1 186 . 2 . 2 10 10 DG H5'' H 1 4.104 0.001 4 2 . . . . B 20 DG H5'' . 36455 1 187 . 2 . 2 10 10 DG H8 H 1 7.778 0.001 10 1 . . . . B 20 DG H8 . 36455 1 stop_ save_