data_34269 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34269 _Entry.Title ; Two-quartet kit* G-quadruplex is formed via double-stranded pre-folded structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-04 _Entry.Accession_date 2018-05-04 _Entry.Last_release_date 2019-01-02 _Entry.Original_release_date 2019-01-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34269 stop_ 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. Kotar A. . . . 34269 2 R. Rigo R. . . . 34269 3 C. Sissi C. . . . 34269 4 J. Plavec J. . . . 34269 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34269 G-quadruplex . 34269 'c-KIT promoter' . 34269 'two G-quartets' . 34269 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34269 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 193 34269 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 . . 2019-08-13 2018-05-04 update BMRB 'update entry citation' 34269 1 . . 2019-01-07 2018-05-04 original author 'original release' 34269 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GH0 . 34269 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34269 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gky1269 _Citation.PubMed_ID 30590801 _Citation.Full_citation . _Citation.Title ; Two-quartet kit* G-quadruplex is formed via double-stranded pre-folded structure. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 5 _Citation.Journal_ASTM NARHAD _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0389 _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 2641 _Citation.Page_last 2653 _Citation.Year 2019 _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 A. Kotar A. . . . 34269 1 2 R. Rigo R. . . . 34269 1 3 C. Sissi C. . . . 34269 1 4 J. Plavec J. . . . 34269 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34269 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*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 entity_1 1 $entity_1 A A yes . . . . . . 34269 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34269 _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 ; GGCGAGGAGGGGCGTGGCCG GC ; _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 22 _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 6940.439 _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 . 34269 1 2 . DG . 34269 1 3 . DC . 34269 1 4 . DG . 34269 1 5 . DA . 34269 1 6 . DG . 34269 1 7 . DG . 34269 1 8 . DA . 34269 1 9 . DG . 34269 1 10 . DG . 34269 1 11 . DG . 34269 1 12 . DG . 34269 1 13 . DC . 34269 1 14 . DG . 34269 1 15 . DT . 34269 1 16 . DG . 34269 1 17 . DG . 34269 1 18 . DC . 34269 1 19 . DC . 34269 1 20 . DG . 34269 1 21 . DG . 34269 1 22 . DC . 34269 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 34269 1 . DG 2 2 34269 1 . DC 3 3 34269 1 . DG 4 4 34269 1 . DA 5 5 34269 1 . DG 6 6 34269 1 . DG 7 7 34269 1 . DA 8 8 34269 1 . DG 9 9 34269 1 . DG 10 10 34269 1 . DG 11 11 34269 1 . DG 12 12 34269 1 . DC 13 13 34269 1 . DG 14 14 34269 1 . DT 15 15 34269 1 . DG 16 16 34269 1 . DG 17 17 34269 1 . DC 18 18 34269 1 . DC 19 19 34269 1 . DG 20 20 34269 1 . DG 21 21 34269 1 . DC 22 22 34269 1 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 34269 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34269 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 34269 _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' . . . . . . . . . . . . . . . . 34269 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 34269 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM 10% 13C, 10% 15N DNA (5'-D(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*C)-3'), 100 mM potassium chloride, 20 mM potassium 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(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*C)-3')" '[10% 13C; 10% 15N]' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 34269 1 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34269 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34269 1 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 34269 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM DNA (5'-D(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*C)-3'), 100 mM potassium chloride, 20 mM potassium 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(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.4 . . mM . . . . 34269 2 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34269 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34269 2 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 34269 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM DNA (5'-D(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*C)-3'), 100 mM potassium chloride, 20 mM potassium 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(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.4 . . mM . . . . 34269 3 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34269 3 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34269 3 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 34269 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM DNA (5'-D(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*C)-3'), 100 mM potassium chloride, 20 mM potassium 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(*GP*GP*CP*GP*AP*GP*GP*AP*GP*GP*GP*GP*CP*GP*TP*GP*GP*CP*CP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 34269 4 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34269 4 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34269 4 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 34269 _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' 100 . mM 34269 1 pH 7.4 . pH 34269 1 pressure 1 . atm 34269 1 temperature 310 . K 34269 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 34269 _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' 100 . mM 34269 2 pH 7.8 . pD 34269 2 pressure 1 . atm 34269 2 temperature 310 . K 34269 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34269 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version 3.2A _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34269 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34269 1 . processing 34269 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34269 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34269 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34269 2 . 'peak picking' 34269 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34269 _Software.ID 3 _Software.Type . _Software.Name AMBER _Software.Version 14 _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' . . 34269 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34269 3 . 'structure calculation' 34269 3 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 34269 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34269 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _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 34269 _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 Varian 'Uniform NMR System' . 800 . . . 34269 1 2 NMR_spectrometer_2 Varian 'Uniform NMR System' . 600 . . . 34269 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 34269 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34269 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34269 1 3 '1D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34269 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34269 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34269 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34269 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34269 1 8 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 1 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34269 1 9 '2D DQF-COSY' no . . . . . . . . . . 3 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34269 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34269 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34269 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34269 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 34269 _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 TMS 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . . . 34269 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 34269 _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' . . . 34269 1 2 '2D 1H-1H NOESY' . . . 34269 1 3 '1D 1H-15N HSQC' . . . 34269 1 4 '2D 1H-15N HSQC' . . . 34269 1 5 '2D 1H-13C HSQC' . . . 34269 1 6 '2D 1H-1H TOCSY' . . . 34269 1 7 '2D 1H-13C HSQC aromatic' . . . 34269 1 8 '2D 1H-15N HSQC NH2 only' . . . 34269 1 9 '2D DQF-COSY' . . . 34269 1 10 '2D 1H-1H NOESY' . . . 34269 1 11 '2D 1H-1H NOESY' . . . 34269 1 12 '2D 1H-1H NOESY' . . . 34269 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 12.134 0.001 5 1 . . . . A 1 DG H1 . 34269 1 2 . 1 1 1 1 DG H1' H 1 5.910 0.004 8 1 . . . . A 1 DG H1' . 34269 1 3 . 1 1 1 1 DG H2' H 1 2.850 0.001 3 1 . . . . A 1 DG H2' . 34269 1 4 . 1 1 1 1 DG H2'' H 1 2.909 0.000 1 1 . . . . A 1 DG H2'' . 34269 1 5 . 1 1 1 1 DG H3' H 1 5.006 0.000 1 1 . . . . A 1 DG H3' . 34269 1 6 . 1 1 1 1 DG H4' H 1 4.361 0.000 1 1 . . . . A 1 DG H4' . 34269 1 7 . 1 1 1 1 DG H5' H 1 4.153 0.000 1 2 . . . . A 1 DG H5' . 34269 1 8 . 1 1 1 1 DG H5'' H 1 4.153 0.000 1 2 . . . . A 1 DG H5'' . 34269 1 9 . 1 1 1 1 DG H8 H 1 7.087 0.004 13 1 . . . . A 1 DG H8 . 34269 1 10 . 1 1 2 2 DG H1 H 1 12.057 0.004 7 1 . . . . A 2 DG H1 . 34269 1 11 . 1 1 2 2 DG H1' H 1 5.630 0.004 6 1 . . . . A 2 DG H1' . 34269 1 12 . 1 1 2 2 DG H2' H 1 2.507 0.000 1 1 . . . . A 2 DG H2' . 34269 1 13 . 1 1 2 2 DG H2'' H 1 2.507 0.006 2 1 . . . . A 2 DG H2'' . 34269 1 14 . 1 1 2 2 DG H3' H 1 5.013 0.000 1 1 . . . . A 2 DG H3' . 34269 1 15 . 1 1 2 2 DG H4' H 1 4.364 0.000 1 1 . . . . A 2 DG H4' . 34269 1 16 . 1 1 2 2 DG H5' H 1 4.149 0.000 1 2 . . . . A 2 DG H5' . 34269 1 17 . 1 1 2 2 DG H5'' H 1 4.149 0.000 1 2 . . . . A 2 DG H5'' . 34269 1 18 . 1 1 2 2 DG H8 H 1 7.929 0.005 12 1 . . . . A 2 DG H8 . 34269 1 19 . 1 1 3 3 DC H1' H 1 6.235 0.004 6 1 . . . . A 3 DC H1' . 34269 1 20 . 1 1 3 3 DC H2' H 1 2.117 0.004 2 1 . . . . A 3 DC H2' . 34269 1 21 . 1 1 3 3 DC H2'' H 1 2.731 0.000 2 1 . . . . A 3 DC H2'' . 34269 1 22 . 1 1 3 3 DC H4' H 1 4.358 0.000 1 1 . . . . A 3 DC H4' . 34269 1 23 . 1 1 3 3 DC H5 H 1 5.874 0.005 5 1 . . . . A 3 DC H5 . 34269 1 24 . 1 1 3 3 DC H5' H 1 4.108 0.000 1 2 . . . . A 3 DC H5' . 34269 1 25 . 1 1 3 3 DC H5'' H 1 4.108 0.000 1 2 . . . . A 3 DC H5'' . 34269 1 26 . 1 1 3 3 DC H6 H 1 7.911 0.005 11 1 . . . . A 3 DC H6 . 34269 1 27 . 1 1 4 4 DG H1' H 1 5.740 0.004 6 1 . . . . A 4 DG H1' . 34269 1 28 . 1 1 4 4 DG H2' H 1 2.224 0.006 2 2 . . . . A 4 DG H2' . 34269 1 29 . 1 1 4 4 DG H2'' H 1 2.224 0.006 2 2 . . . . A 4 DG H2'' . 34269 1 30 . 1 1 4 4 DG H3' H 1 4.860 0.000 1 1 . . . . A 4 DG H3' . 34269 1 31 . 1 1 4 4 DG H4' H 1 4.292 0.000 1 1 . . . . A 4 DG H4' . 34269 1 32 . 1 1 4 4 DG H5' H 1 4.131 0.000 1 2 . . . . A 4 DG H5' . 34269 1 33 . 1 1 4 4 DG H5'' H 1 4.131 0.000 1 2 . . . . A 4 DG H5'' . 34269 1 34 . 1 1 4 4 DG H8 H 1 7.730 0.007 9 1 . . . . A 4 DG H8 . 34269 1 35 . 1 1 5 5 DA H1' H 1 6.189 0.002 6 1 . . . . A 5 DA H1' . 34269 1 36 . 1 1 5 5 DA H2 H 1 7.636 0.002 3 1 . . . . A 5 DA H2 . 34269 1 37 . 1 1 5 5 DA H2' H 1 2.656 0.006 2 2 . . . . A 5 DA H2' . 34269 1 38 . 1 1 5 5 DA H2'' H 1 2.656 0.006 2 2 . . . . A 5 DA H2'' . 34269 1 39 . 1 1 5 5 DA H3' H 1 4.840 0.000 1 1 . . . . A 5 DA H3' . 34269 1 40 . 1 1 5 5 DA H5' H 1 4.173 0.000 1 2 . . . . A 5 DA H5' . 34269 1 41 . 1 1 5 5 DA H5'' H 1 4.173 0.000 1 2 . . . . A 5 DA H5'' . 34269 1 42 . 1 1 5 5 DA H8 H 1 8.136 0.003 12 1 . . . . A 5 DA H8 . 34269 1 43 . 1 1 6 6 DG H1 H 1 11.831 0.002 9 1 . . . . A 6 DG H1 . 34269 1 44 . 1 1 6 6 DG H1' H 1 6.077 0.003 8 1 . . . . A 6 DG H1' . 34269 1 45 . 1 1 6 6 DG H2' H 1 3.380 0.007 3 1 . . . . A 6 DG H2' . 34269 1 46 . 1 1 6 6 DG H2'' H 1 2.907 0.003 2 1 . . . . A 6 DG H2'' . 34269 1 47 . 1 1 6 6 DG H3' H 1 4.826 0.000 1 1 . . . . A 6 DG H3' . 34269 1 48 . 1 1 6 6 DG H4' H 1 4.329 0.000 1 1 . . . . A 6 DG H4' . 34269 1 49 . 1 1 6 6 DG H5' H 1 3.637 0.001 2 1 . . . . A 6 DG H5' . 34269 1 50 . 1 1 6 6 DG H5'' H 1 3.782 0.005 2 1 . . . . A 6 DG H5'' . 34269 1 51 . 1 1 6 6 DG H8 H 1 7.382 0.001 16 1 . . . . A 6 DG H8 . 34269 1 52 . 1 1 7 7 DG H1 H 1 11.861 0.006 6 1 . . . . A 7 DG H1 . 34269 1 53 . 1 1 7 7 DG H1' H 1 6.254 0.007 8 1 . . . . A 7 DG H1' . 34269 1 54 . 1 1 7 7 DG H2' H 1 2.602 0.003 4 1 . . . . A 7 DG H2' . 34269 1 55 . 1 1 7 7 DG H2'' H 1 2.976 0.008 3 1 . . . . A 7 DG H2'' . 34269 1 56 . 1 1 7 7 DG H3' H 1 5.211 0.002 5 1 . . . . A 7 DG H3' . 34269 1 57 . 1 1 7 7 DG H4' H 1 4.955 0.004 2 1 . . . . A 7 DG H4' . 34269 1 58 . 1 1 7 7 DG H5' H 1 4.339 0.000 1 2 . . . . A 7 DG H5' . 34269 1 59 . 1 1 7 7 DG H5'' H 1 4.339 0.000 1 2 . . . . A 7 DG H5'' . 34269 1 60 . 1 1 7 7 DG H8 H 1 8.368 0.003 20 1 . . . . A 7 DG H8 . 34269 1 61 . 1 1 8 8 DA H1' H 1 6.592 0.001 9 1 . . . . A 8 DA H1' . 34269 1 62 . 1 1 8 8 DA H2 H 1 8.286 0.001 4 1 . . . . A 8 DA H2 . 34269 1 63 . 1 1 8 8 DA H2' H 1 3.043 0.006 3 2 . . . . A 8 DA H2' . 34269 1 64 . 1 1 8 8 DA H2'' H 1 3.043 0.006 3 2 . . . . A 8 DA H2'' . 34269 1 65 . 1 1 8 8 DA H3' H 1 4.844 0.000 2 1 . . . . A 8 DA H3' . 34269 1 66 . 1 1 8 8 DA H4' H 1 4.494 0.000 2 1 . . . . A 8 DA H4' . 34269 1 67 . 1 1 8 8 DA H5' H 1 4.178 0.000 2 2 . . . . A 8 DA H5' . 34269 1 68 . 1 1 8 8 DA H5'' H 1 4.178 0.000 2 2 . . . . A 8 DA H5'' . 34269 1 69 . 1 1 8 8 DA H8 H 1 8.574 0.001 10 1 . . . . A 8 DA H8 . 34269 1 70 . 1 1 9 9 DG H1' H 1 5.915 0.007 6 1 . . . . A 9 DG H1' . 34269 1 71 . 1 1 9 9 DG H2' H 1 1.882 0.003 4 2 . . . . A 9 DG H2' . 34269 1 72 . 1 1 9 9 DG H2'' H 1 1.882 0.003 4 2 . . . . A 9 DG H2'' . 34269 1 73 . 1 1 9 9 DG H3' H 1 4.806 0.000 1 1 . . . . A 9 DG H3' . 34269 1 74 . 1 1 9 9 DG H4' H 1 4.356 0.000 1 1 . . . . A 9 DG H4' . 34269 1 75 . 1 1 9 9 DG H5' H 1 4.049 0.000 1 2 . . . . A 9 DG H5' . 34269 1 76 . 1 1 9 9 DG H5'' H 1 4.049 0.000 1 2 . . . . A 9 DG H5'' . 34269 1 77 . 1 1 9 9 DG H8 H 1 7.919 0.002 11 1 . . . . A 9 DG H8 . 34269 1 78 . 1 1 10 10 DG H1 H 1 13.504 0.004 5 1 . . . . A 10 DG H1 . 34269 1 79 . 1 1 10 10 DG H1' H 1 5.891 0.007 7 1 . . . . A 10 DG H1' . 34269 1 80 . 1 1 10 10 DG H2' H 1 3.015 0.002 3 1 . . . . A 10 DG H2' . 34269 1 81 . 1 1 10 10 DG H2'' H 1 2.535 0.007 4 1 . . . . A 10 DG H2'' . 34269 1 82 . 1 1 10 10 DG H3' H 1 5.082 0.002 3 1 . . . . A 10 DG H3' . 34269 1 83 . 1 1 10 10 DG H4' H 1 4.794 0.000 2 1 . . . . A 10 DG H4' . 34269 1 84 . 1 1 10 10 DG H5' H 1 4.219 0.000 2 1 . . . . A 10 DG H5' . 34269 1 85 . 1 1 10 10 DG H5'' H 1 4.233 0.000 2 1 . . . . A 10 DG H5'' . 34269 1 86 . 1 1 10 10 DG H8 H 1 7.304 0.004 18 1 . . . . A 10 DG H8 . 34269 1 87 . 1 1 10 10 DG H21 H 1 6.815 0.000 1 2 . . . . A 10 DG H21 . 34269 1 88 . 1 1 10 10 DG H22 H 1 6.815 0.000 1 2 . . . . A 10 DG H22 . 34269 1 89 . 1 1 11 11 DG H1 H 1 11.202 0.001 10 1 . . . . A 11 DG H1 . 34269 1 90 . 1 1 11 11 DG H1' H 1 5.780 0.005 8 1 . . . . A 11 DG H1' . 34269 1 91 . 1 1 11 11 DG H2' H 1 2.673 0.002 3 1 . . . . A 11 DG H2' . 34269 1 92 . 1 1 11 11 DG H2'' H 1 3.048 0.000 3 1 . . . . A 11 DG H2'' . 34269 1 93 . 1 1 11 11 DG H3' H 1 4.957 0.000 1 1 . . . . A 11 DG H3' . 34269 1 94 . 1 1 11 11 DG H4' H 1 4.368 0.000 1 1 . . . . A 11 DG H4' . 34269 1 95 . 1 1 11 11 DG H5' H 1 4.198 0.000 1 2 . . . . A 11 DG H5' . 34269 1 96 . 1 1 11 11 DG H5'' H 1 4.198 0.000 1 2 . . . . A 11 DG H5'' . 34269 1 97 . 1 1 11 11 DG H8 H 1 7.135 0.001 14 1 . . . . A 11 DG H8 . 34269 1 98 . 1 1 12 12 DG H1 H 1 11.650 0.005 9 1 . . . . A 12 DG H1 . 34269 1 99 . 1 1 12 12 DG H1' H 1 6.134 0.006 6 1 . . . . A 12 DG H1' . 34269 1 100 . 1 1 12 12 DG H2' H 1 2.502 0.004 3 2 . . . . A 12 DG H2' . 34269 1 101 . 1 1 12 12 DG H2'' H 1 2.712 0.004 3 2 . . . . A 12 DG H2'' . 34269 1 102 . 1 1 12 12 DG H3' H 1 4.826 0.000 1 1 . . . . A 12 DG H3' . 34269 1 103 . 1 1 12 12 DG H4' H 1 4.514 0.000 1 1 . . . . A 12 DG H4' . 34269 1 104 . 1 1 12 12 DG H5' H 1 4.111 0.000 1 2 . . . . A 12 DG H5' . 34269 1 105 . 1 1 12 12 DG H5'' H 1 4.111 0.000 1 2 . . . . A 12 DG H5'' . 34269 1 106 . 1 1 12 12 DG H8 H 1 7.680 0.003 11 1 . . . . A 12 DG H8 . 34269 1 107 . 1 1 13 13 DC H1' H 1 6.353 0.002 6 1 . . . . A 13 DC H1' . 34269 1 108 . 1 1 13 13 DC H2' H 1 2.220 0.002 3 1 . . . . A 13 DC H2' . 34269 1 109 . 1 1 13 13 DC H2'' H 1 2.649 0.005 2 1 . . . . A 13 DC H2'' . 34269 1 110 . 1 1 13 13 DC H3' H 1 4.892 0.000 1 1 . . . . A 13 DC H3' . 34269 1 111 . 1 1 13 13 DC H4' H 1 4.406 0.000 1 1 . . . . A 13 DC H4' . 34269 1 112 . 1 1 13 13 DC H5 H 1 6.164 0.007 8 1 . . . . A 13 DC H5 . 34269 1 113 . 1 1 13 13 DC H5' H 1 4.248 0.000 1 2 . . . . A 13 DC H5' . 34269 1 114 . 1 1 13 13 DC H5'' H 1 4.248 0.000 1 2 . . . . A 13 DC H5'' . 34269 1 115 . 1 1 13 13 DC H6 H 1 8.050 0.006 14 1 . . . . A 13 DC H6 . 34269 1 116 . 1 1 14 14 DG H1' H 1 5.762 0.001 5 1 . . . . A 14 DG H1' . 34269 1 117 . 1 1 14 14 DG H2' H 1 2.290 0.005 4 2 . . . . A 14 DG H2' . 34269 1 118 . 1 1 14 14 DG H2'' H 1 2.290 0.005 4 2 . . . . A 14 DG H2'' . 34269 1 119 . 1 1 14 14 DG H3' H 1 4.889 0.000 1 1 . . . . A 14 DG H3' . 34269 1 120 . 1 1 14 14 DG H4' H 1 4.258 0.000 1 1 . . . . A 14 DG H4' . 34269 1 121 . 1 1 14 14 DG H5' H 1 4.076 0.000 1 2 . . . . A 14 DG H5' . 34269 1 122 . 1 1 14 14 DG H5'' H 1 4.076 0.000 1 2 . . . . A 14 DG H5'' . 34269 1 123 . 1 1 14 14 DG H8 H 1 7.663 0.004 7 1 . . . . A 14 DG H8 . 34269 1 124 . 1 1 15 15 DT H1' H 1 5.849 0.007 6 1 . . . . A 15 DT H1' . 34269 1 125 . 1 1 15 15 DT H2' H 1 2.112 0.000 2 1 . . . . A 15 DT H2' . 34269 1 126 . 1 1 15 15 DT H2'' H 1 2.513 0.003 2 1 . . . . A 15 DT H2'' . 34269 1 127 . 1 1 15 15 DT H3' H 1 4.681 0.000 1 1 . . . . A 15 DT H3' . 34269 1 128 . 1 1 15 15 DT H4' H 1 4.046 0.000 1 1 . . . . A 15 DT H4' . 34269 1 129 . 1 1 15 15 DT H5' H 1 3.183 0.005 5 1 . . . . A 15 DT H5' . 34269 1 130 . 1 1 15 15 DT H5'' H 1 3.736 0.002 5 1 . . . . A 15 DT H5'' . 34269 1 131 . 1 1 15 15 DT H6 H 1 7.292 0.004 15 1 . . . . A 15 DT H6 . 34269 1 132 . 1 1 15 15 DT H71 H 1 1.669 0.002 10 3 . . . . A 15 DT H71 . 34269 1 133 . 1 1 15 15 DT H72 H 1 1.669 0.001 10 3 . . . . A 15 DT H72 . 34269 1 134 . 1 1 15 15 DT H73 H 1 1.669 0.000 10 3 . . . . A 15 DT H73 . 34269 1 135 . 1 1 16 16 DG H1 H 1 12.028 0.002 7 1 . . . . A 16 DG H1 . 34269 1 136 . 1 1 16 16 DG H1' H 1 6.114 0.006 8 1 . . . . A 16 DG H1' . 34269 1 137 . 1 1 16 16 DG H2' H 1 2.940 0.003 4 1 . . . . A 16 DG H2' . 34269 1 138 . 1 1 16 16 DG H2'' H 1 3.474 0.001 4 1 . . . . A 16 DG H2'' . 34269 1 139 . 1 1 16 16 DG H3' H 1 4.910 0.000 3 1 . . . . A 16 DG H3' . 34269 1 140 . 1 1 16 16 DG H4' H 1 4.512 0.000 1 1 . . . . A 16 DG H4' . 34269 1 141 . 1 1 16 16 DG H5' H 1 4.070 0.001 2 1 . . . . A 16 DG H5' . 34269 1 142 . 1 1 16 16 DG H5'' H 1 4.303 0.000 1 1 . . . . A 16 DG H5'' . 34269 1 143 . 1 1 16 16 DG H8 H 1 7.528 0.001 18 1 . . . . A 16 DG H8 . 34269 1 144 . 1 1 17 17 DG H1 H 1 12.015 0.002 6 1 . . . . A 17 DG H1 . 34269 1 145 . 1 1 17 17 DG H1' H 1 5.777 0.003 8 1 . . . . A 17 DG H1' . 34269 1 146 . 1 1 17 17 DG H2' H 1 2.731 0.005 4 2 . . . . A 17 DG H2' . 34269 1 147 . 1 1 17 17 DG H2'' H 1 2.531 0.005 4 2 . . . . A 17 DG H2'' . 34269 1 148 . 1 1 17 17 DG H3' H 1 5.036 0.000 1 1 . . . . A 17 DG H3' . 34269 1 149 . 1 1 17 17 DG H4' H 1 4.508 0.000 1 1 . . . . A 17 DG H4' . 34269 1 150 . 1 1 17 17 DG H5' H 1 4.296 0.000 1 2 . . . . A 17 DG H5' . 34269 1 151 . 1 1 17 17 DG H5'' H 1 4.296 0.000 1 2 . . . . A 17 DG H5'' . 34269 1 152 . 1 1 17 17 DG H8 H 1 8.135 0.003 12 1 . . . . A 17 DG H8 . 34269 1 153 . 1 1 18 18 DC H1' H 1 6.299 0.004 7 1 . . . . A 18 DC H1' . 34269 1 154 . 1 1 18 18 DC H2' H 1 2.623 0.005 3 1 . . . . A 18 DC H2' . 34269 1 155 . 1 1 18 18 DC H2'' H 1 2.335 0.004 2 1 . . . . A 18 DC H2'' . 34269 1 156 . 1 1 18 18 DC H3' H 1 4.823 0.000 1 1 . . . . A 18 DC H3' . 34269 1 157 . 1 1 18 18 DC H4' H 1 4.348 0.000 1 1 . . . . A 18 DC H4' . 34269 1 158 . 1 1 18 18 DC H5 H 1 5.531 0.005 13 1 . . . . A 18 DC H5 . 34269 1 159 . 1 1 18 18 DC H5' H 1 4.276 0.000 1 2 . . . . A 18 DC H5' . 34269 1 160 . 1 1 18 18 DC H5'' H 1 4.276 0.000 1 2 . . . . A 18 DC H5'' . 34269 1 161 . 1 1 18 18 DC H6 H 1 7.802 0.004 16 1 . . . . A 18 DC H6 . 34269 1 162 . 1 1 18 18 DC H41 H 1 8.525 0.003 8 1 . . . . A 18 DC H41 . 34269 1 163 . 1 1 18 18 DC H42 H 1 6.289 0.005 8 1 . . . . A 18 DC H42 . 34269 1 164 . 1 1 19 19 DC H1' H 1 5.962 0.004 7 1 . . . . A 19 DC H1' . 34269 1 165 . 1 1 19 19 DC H2' H 1 1.879 0.002 3 1 . . . . A 19 DC H2' . 34269 1 166 . 1 1 19 19 DC H2'' H 1 2.338 0.000 2 1 . . . . A 19 DC H2'' . 34269 1 167 . 1 1 19 19 DC H3' H 1 4.805 0.000 1 1 . . . . A 19 DC H3' . 34269 1 168 . 1 1 19 19 DC H4' H 1 4.257 0.000 1 1 . . . . A 19 DC H4' . 34269 1 169 . 1 1 19 19 DC H5 H 1 5.632 0.005 7 1 . . . . A 19 DC H5 . 34269 1 170 . 1 1 19 19 DC H5' H 1 4.100 0.000 1 2 . . . . A 19 DC H5' . 34269 1 171 . 1 1 19 19 DC H5'' H 1 4.100 0.000 1 2 . . . . A 19 DC H5'' . 34269 1 172 . 1 1 19 19 DC H6 H 1 7.430 0.004 17 1 . . . . A 19 DC H6 . 34269 1 173 . 1 1 20 20 DG H1' H 1 5.732 0.004 6 1 . . . . A 20 DG H1' . 34269 1 174 . 1 1 20 20 DG H2' H 1 2.448 0.002 3 2 . . . . A 20 DG H2' . 34269 1 175 . 1 1 20 20 DG H2'' H 1 2.448 0.002 3 2 . . . . A 20 DG H2'' . 34269 1 176 . 1 1 20 20 DG H3' H 1 4.840 0.000 1 1 . . . . A 20 DG H3' . 34269 1 177 . 1 1 20 20 DG H5' H 1 4.053 0.000 1 2 . . . . A 20 DG H5' . 34269 1 178 . 1 1 20 20 DG H5'' H 1 4.053 0.000 1 2 . . . . A 20 DG H5'' . 34269 1 179 . 1 1 20 20 DG H8 H 1 7.681 0.002 9 1 . . . . A 20 DG H8 . 34269 1 180 . 1 1 21 21 DG H1' H 1 6.003 0.002 7 1 . . . . A 21 DG H1' . 34269 1 181 . 1 1 21 21 DG H2' H 1 2.668 0.002 2 1 . . . . A 21 DG H2' . 34269 1 182 . 1 1 21 21 DG H2'' H 1 2.532 0.003 3 1 . . . . A 21 DG H2'' . 34269 1 183 . 1 1 21 21 DG H3' H 1 4.888 0.000 1 1 . . . . A 21 DG H3' . 34269 1 184 . 1 1 21 21 DG H4' H 1 4.215 0.000 1 1 . . . . A 21 DG H4' . 34269 1 185 . 1 1 21 21 DG H5' H 1 4.060 0.000 1 2 . . . . A 21 DG H5' . 34269 1 186 . 1 1 21 21 DG H5'' H 1 4.060 0.000 1 2 . . . . A 21 DG H5'' . 34269 1 187 . 1 1 21 21 DG H8 H 1 7.836 0.001 10 1 . . . . A 21 DG H8 . 34269 1 188 . 1 1 22 22 DC H1' H 1 6.114 0.003 4 1 . . . . A 22 DC H1' . 34269 1 189 . 1 1 22 22 DC H2' H 1 2.323 0.007 3 2 . . . . A 22 DC H2' . 34269 1 190 . 1 1 22 22 DC H2'' H 1 2.323 0.007 3 2 . . . . A 22 DC H2'' . 34269 1 191 . 1 1 22 22 DC H3' H 1 5.008 0.000 1 1 . . . . A 22 DC H3' . 34269 1 192 . 1 1 22 22 DC H5 H 1 5.823 0.004 6 1 . . . . A 22 DC H5 . 34269 1 193 . 1 1 22 22 DC H6 H 1 7.677 0.006 8 1 . . . . A 22 DC H6 . 34269 1 stop_ save_