data_36168 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36168 _Entry.Title ; Solution structure of G-quadruplex formed in vegfr-2 proximal promoter sequence ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-28 _Entry.Accession_date 2018-04-17 _Entry.Last_release_date 2018-04-17 _Entry.Original_release_date 2018-04-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 36168 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 Y. Liu Y. . . . 36168 2 W. Lan W. X. . . 36168 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36168 'G-quadruplex vegfr-2 DNA' . 36168 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36168 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 36168 '1H chemical shifts' 236 36168 '31P chemical shifts' 24 36168 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 . . 2019-01-09 . original BMRB . 36168 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5ZEV . 36168 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36168 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA118.002666 _Citation.PubMed_ID 29666187 _Citation.Full_citation . _Citation.Title ; A putative G-quadruplex structure in the proximal promoter of VEGFR-2 has implications for drug design to inhibit tumor angiogenesis. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 293 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8947 _Citation.Page_last 8955 _Citation.Year 2018 _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 Yaping Liu Y. . . . 36168 1 2 Wenxian Lan W. . . . 36168 1 3 Chunxi Wang C. . . . 36168 1 4 Chunyang Cao C. . . . 36168 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36168 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*GP*GP*TP*AP*CP*CP*CP*GP*GP*GP*TP*GP*AP*GP*GP*TP*GP*CP*GP*GP*GP*GP*T)-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 . . . . . . 36168 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36168 _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 ; GGGTACCCGGGTGAGGTGCG GGGT ; _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 24 _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 7563.837 _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 DG . 36168 1 2 2 DG . 36168 1 3 3 DG . 36168 1 4 4 DT . 36168 1 5 5 DA . 36168 1 6 6 DC . 36168 1 7 7 DC . 36168 1 8 8 DC . 36168 1 9 9 DG . 36168 1 10 10 DG . 36168 1 11 11 DG . 36168 1 12 12 DT . 36168 1 13 13 DG . 36168 1 14 14 DA . 36168 1 15 15 DG . 36168 1 16 16 DG . 36168 1 17 17 DT . 36168 1 18 18 DG . 36168 1 19 19 DC . 36168 1 20 20 DG . 36168 1 21 21 DG . 36168 1 22 22 DG . 36168 1 23 23 DG . 36168 1 24 24 DT . 36168 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 36168 1 . DG 2 2 36168 1 . DG 3 3 36168 1 . DT 4 4 36168 1 . DA 5 5 36168 1 . DC 6 6 36168 1 . DC 7 7 36168 1 . DC 8 8 36168 1 . DG 9 9 36168 1 . DG 10 10 36168 1 . DG 11 11 36168 1 . DT 12 12 36168 1 . DG 13 13 36168 1 . DA 14 14 36168 1 . DG 15 15 36168 1 . DG 16 16 36168 1 . DT 17 17 36168 1 . DG 18 18 36168 1 . DC 19 19 36168 1 . DG 20 20 36168 1 . DG 21 21 36168 1 . DG 22 22 36168 1 . DG 23 23 36168 1 . DT 24 24 36168 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 36168 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 36168 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 36168 _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' . . . . . . . . . . . . . . . . 36168 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36168 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM DNA (5'-D(*GP*GP*GP*TP*AP*CP*CP*CP*GP*GP*GP*TP*GP*AP*GP*GP*TP*GP*CP*GP*GP*GP*GP*T)-3'), 20 mM potassium phosphate, 80 mM potassium chloride, 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*GP*TP*AP*CP*CP*CP*GP*GP*GP*TP*GP*AP*GP*GP*TP*GP*CP*GP*GP*GP*GP*T)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 1 . . mM . . . . 36168 1 2 'potassium chloride' 'natural abundance' . . . . . salt 80 . . mM . . . . 36168 1 3 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 36168 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36168 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36168 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36168 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM DNA (5'-D(*GP*GP*GP*TP*AP*CP*CP*CP*GP*GP*GP*TP*GP*AP*GP*GP*TP*GP*CP*GP*GP*GP*GP*T)-3'), 80 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*GP*TP*AP*CP*CP*CP*GP*GP*GP*TP*GP*AP*GP*GP*TP*GP*CP*GP*GP*GP*GP*T)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 1.0 . . mM . . . . 36168 2 2 'potassium chloride' 'natural abundance' . . . . . salt 80 . . mM . . . . 36168 2 3 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 36168 2 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36168 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36168 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.1 mM [U-13C; U-15N]-Gua DNA (5'-D(*GP*GP*GP*TP*AP*CP*CP*CP*GP*GP*GP*TP*GP*AP*GP*GP*TP*GP*CP*GP*GP*GP*GP*T)-3'), 80 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*GP*TP*AP*CP*CP*CP*GP*GP*GP*TP*GP*AP*GP*GP*TP*GP*CP*GP*GP*GP*GP*T)-3')" '[U-13C; U-15N]-Gua' 1 $assembly 1 $entity_1 . DNA 0.1 . . mM . . . . 36168 3 2 'potassium chloride' 'natural abundance' . . . . . salt 80 . . mM . . . . 36168 3 3 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 36168 3 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36168 3 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36168 3 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 36168 _Sample_condition_list.ID 1 _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 36168 1 pH 6.8 . pH 36168 1 pressure 1 . atm 36168 1 temperature 293 . K 36168 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36168 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A.T. et.al.' . . 36168 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36168 1 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 36168 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36168 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 36168 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36168 _NMR_spectrometer_list.ID 1 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 INOVA . 600 . . . 36168 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 36168 1 3 NMR_spectrometer_3 Bruker Avance . 600 . . . 36168 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 36168 _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 . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36168 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36168 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36168 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 36168 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 36168 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 36168 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36168 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36168 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36168 1 P 31 'phosphoric acid' phosphorus . . . . ppm 0.000 internal direct 1.0 . . . . . 36168 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 36168 _Assigned_chem_shift_list.ID 1 _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' 1 $sample_1 anisotropic 36168 1 2 '2D 1H-1H TOCSY' 1 $sample_1 anisotropic 36168 1 3 '2D DQF-COSY' 1 $sample_1 anisotropic 36168 1 4 '2D 1H-13C HSQC' 1 $sample_1 anisotropic 36168 1 5 '2D 1H-1H NOESY' 2 $sample_2 anisotropic 36168 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 11.711 . . . . . . . A 1 DG H1 . 36168 1 2 . 1 1 1 1 DG H1' H 1 5.703 . . . . . . . A 1 DG H1' . 36168 1 3 . 1 1 1 1 DG H2' H 1 2.461 . . . . . . . A 1 DG H2' . 36168 1 4 . 1 1 1 1 DG H2'' H 1 2.220 . . . . . . . A 1 DG H2'' . 36168 1 5 . 1 1 1 1 DG H3' H 1 4.619 . . . . . . . A 1 DG H3' . 36168 1 6 . 1 1 1 1 DG H4' H 1 4.149 . . . . . . . A 1 DG H4' . 36168 1 7 . 1 1 1 1 DG H5' H 1 3.907 . . . . . . . A 1 DG H5' . 36168 1 8 . 1 1 1 1 DG H5'' H 1 3.901 . . . . . . . A 1 DG H5'' . 36168 1 9 . 1 1 1 1 DG H8 H 1 7.079 . . . . . . . A 1 DG H8 . 36168 1 10 . 1 1 1 1 DG H21 H 1 5.531 . . . . . . . A 1 DG H21 . 36168 1 11 . 1 1 1 1 DG H22 H 1 8.276 . . . . . . . A 1 DG H22 . 36168 1 12 . 1 1 1 1 DG C8 C 13 119.475 . . . . . . . A 1 DG C8 . 36168 1 13 . 1 1 1 1 DG P P 31 -0.888 . . . . . . . A 1 DG P . 36168 1 14 . 1 1 2 2 DG H1 H 1 11.580 . . . . . . . A 2 DG H1 . 36168 1 15 . 1 1 2 2 DG H1' H 1 5.592 . . . . . . . A 2 DG H1' . 36168 1 16 . 1 1 2 2 DG H2' H 1 2.102 . . . . . . . A 2 DG H2' . 36168 1 17 . 1 1 2 2 DG H2'' H 1 2.401 . . . . . . . A 2 DG H2'' . 36168 1 18 . 1 1 2 2 DG H3' H 1 4.995 . . . . . . . A 2 DG H3' . 36168 1 19 . 1 1 2 2 DG H4' H 1 3.960 . . . . . . . A 2 DG H4' . 36168 1 20 . 1 1 2 2 DG H5' H 1 3.506 . . . . . . . A 2 DG H5' . 36168 1 21 . 1 1 2 2 DG H5'' H 1 3.309 . . . . . . . A 2 DG H5'' . 36168 1 22 . 1 1 2 2 DG H8 H 1 7.331 . . . . . . . A 2 DG H8 . 36168 1 23 . 1 1 2 2 DG H21 H 1 6.036 . . . . . . . A 2 DG H21 . 36168 1 24 . 1 1 2 2 DG H22 H 1 8.515 . . . . . . . A 2 DG H22 . 36168 1 25 . 1 1 2 2 DG C8 C 13 117.070 . . . . . . . A 2 DG C8 . 36168 1 26 . 1 1 2 2 DG P P 31 -1.242 . . . . . . . A 2 DG P . 36168 1 27 . 1 1 3 3 DG H1' H 1 5.317 . . . . . . . A 3 DG H1' . 36168 1 28 . 1 1 3 3 DG H2' H 1 2.216 . . . . . . . A 3 DG H2' . 36168 1 29 . 1 1 3 3 DG H2'' H 1 2.275 . . . . . . . A 3 DG H2'' . 36168 1 30 . 1 1 3 3 DG H3' H 1 4.937 . . . . . . . A 3 DG H3' . 36168 1 31 . 1 1 3 3 DG H4' H 1 4.145 . . . . . . . A 3 DG H4' . 36168 1 32 . 1 1 3 3 DG H5' H 1 4.084 . . . . . . . A 3 DG H5' . 36168 1 33 . 1 1 3 3 DG H5'' H 1 3.962 . . . . . . . A 3 DG H5'' . 36168 1 34 . 1 1 3 3 DG H8 H 1 7.682 . . . . . . . A 3 DG H8 . 36168 1 35 . 1 1 3 3 DG P P 31 -0.323 . . . . . . . A 3 DG P . 36168 1 36 . 1 1 4 4 DT H1' H 1 5.087 . . . . . . . A 4 DT H1' . 36168 1 37 . 1 1 4 4 DT H2' H 1 1.654 . . . . . . . A 4 DT H2' . 36168 1 38 . 1 1 4 4 DT H2'' H 1 1.398 . . . . . . . A 4 DT H2'' . 36168 1 39 . 1 1 4 4 DT H4' H 1 4.198 . . . . . . . A 4 DT H4' . 36168 1 40 . 1 1 4 4 DT H5' H 1 3.766 . . . . . . . A 4 DT H5' . 36168 1 41 . 1 1 4 4 DT H5'' H 1 4.094 . . . . . . . A 4 DT H5'' . 36168 1 42 . 1 1 4 4 DT H6 H 1 6.748 . . . . . . . A 4 DT H6 . 36168 1 43 . 1 1 4 4 DT H71 H 1 1.223 . . . . . . . A 4 DT H71 . 36168 1 44 . 1 1 4 4 DT H72 H 1 1.223 . . . . . . . A 4 DT H72 . 36168 1 45 . 1 1 4 4 DT H73 H 1 1.223 . . . . . . . A 4 DT H73 . 36168 1 46 . 1 1 4 4 DT P P 31 -0.771 . . . . . . . A 4 DT P . 36168 1 47 . 1 1 5 5 DA H1' H 1 6.366 . . . . . . . A 5 DA H1' . 36168 1 48 . 1 1 5 5 DA H3' H 1 4.992 . . . . . . . A 5 DA H3' . 36168 1 49 . 1 1 5 5 DA H4' H 1 4.300 . . . . . . . A 5 DA H4' . 36168 1 50 . 1 1 5 5 DA H8 H 1 7.738 . . . . . . . A 5 DA H8 . 36168 1 51 . 1 1 5 5 DA H61 H 1 6.552 . . . . . . . A 5 DA H61 . 36168 1 52 . 1 1 5 5 DA H62 H 1 6.552 . . . . . . . A 5 DA H62 . 36168 1 53 . 1 1 5 5 DA P P 31 -1.339 . . . . . . . A 5 DA P . 36168 1 54 . 1 1 6 6 DC H3' H 1 5.763 . . . . . . . A 6 DC H3' . 36168 1 55 . 1 1 6 6 DC H4' H 1 4.149 . . . . . . . A 6 DC H4' . 36168 1 56 . 1 1 6 6 DC H5 H 1 5.346 . . . . . . . A 6 DC H5 . 36168 1 57 . 1 1 6 6 DC H6 H 1 7.113 . . . . . . . A 6 DC H6 . 36168 1 58 . 1 1 6 6 DC P P 31 -1.006 . . . . . . . A 6 DC P . 36168 1 59 . 1 1 7 7 DC H1' H 1 5.629 . . . . . . . A 7 DC H1' . 36168 1 60 . 1 1 7 7 DC H2' H 1 1.628 . . . . . . . A 7 DC H2' . 36168 1 61 . 1 1 7 7 DC H2'' H 1 1.996 . . . . . . . A 7 DC H2'' . 36168 1 62 . 1 1 7 7 DC H3' H 1 4.695 . . . . . . . A 7 DC H3' . 36168 1 63 . 1 1 7 7 DC H4' H 1 4.322 . . . . . . . A 7 DC H4' . 36168 1 64 . 1 1 7 7 DC H5 H 1 5.022 . . . . . . . A 7 DC H5 . 36168 1 65 . 1 1 7 7 DC H5' H 1 3.505 . . . . . . . A 7 DC H5' . 36168 1 66 . 1 1 7 7 DC H5'' H 1 3.308 . . . . . . . A 7 DC H5'' . 36168 1 67 . 1 1 7 7 DC H6 H 1 7.025 . . . . . . . A 7 DC H6 . 36168 1 68 . 1 1 7 7 DC P P 31 0.224 . . . . . . . A 7 DC P . 36168 1 69 . 1 1 8 8 DC H1' H 1 5.533 . . . . . . . A 8 DC H1' . 36168 1 70 . 1 1 8 8 DC H2' H 1 1.848 . . . . . . . A 8 DC H2' . 36168 1 71 . 1 1 8 8 DC H2'' H 1 2.117 . . . . . . . A 8 DC H2'' . 36168 1 72 . 1 1 8 8 DC H3' H 1 4.409 . . . . . . . A 8 DC H3' . 36168 1 73 . 1 1 8 8 DC H4' H 1 4.128 . . . . . . . A 8 DC H4' . 36168 1 74 . 1 1 8 8 DC H5 H 1 5.565 . . . . . . . A 8 DC H5 . 36168 1 75 . 1 1 8 8 DC H5' H 1 3.167 . . . . . . . A 8 DC H5' . 36168 1 76 . 1 1 8 8 DC H5'' H 1 3.394 . . . . . . . A 8 DC H5'' . 36168 1 77 . 1 1 8 8 DC H6 H 1 7.185 . . . . . . . A 8 DC H6 . 36168 1 78 . 1 1 8 8 DC P P 31 -0.326 . . . . . . . A 8 DC P . 36168 1 79 . 1 1 9 9 DG H1 H 1 11.996 . . . . . . . A 9 DG H1 . 36168 1 80 . 1 1 9 9 DG H1' H 1 5.665 . . . . . . . A 9 DG H1' . 36168 1 81 . 1 1 9 9 DG H2' H 1 3.167 . . . . . . . A 9 DG H2' . 36168 1 82 . 1 1 9 9 DG H2'' H 1 2.730 . . . . . . . A 9 DG H2'' . 36168 1 83 . 1 1 9 9 DG H3' H 1 4.653 . . . . . . . A 9 DG H3' . 36168 1 84 . 1 1 9 9 DG H4' H 1 4.236 . . . . . . . A 9 DG H4' . 36168 1 85 . 1 1 9 9 DG H5' H 1 3.799 . . . . . . . A 9 DG H5' . 36168 1 86 . 1 1 9 9 DG H5'' H 1 4.026 . . . . . . . A 9 DG H5'' . 36168 1 87 . 1 1 9 9 DG H8 H 1 7.290 . . . . . . . A 9 DG H8 . 36168 1 88 . 1 1 9 9 DG H21 H 1 7.185 . . . . . . . A 9 DG H21 . 36168 1 89 . 1 1 9 9 DG H22 H 1 8.199 . . . . . . . A 9 DG H22 . 36168 1 90 . 1 1 9 9 DG C8 C 13 119.969 . . . . . . . A 9 DG C8 . 36168 1 91 . 1 1 9 9 DG P P 31 -1.673 . . . . . . . A 9 DG P . 36168 1 92 . 1 1 10 10 DG H1 H 1 11.335 . . . . . . . A 10 DG H1 . 36168 1 93 . 1 1 10 10 DG H1' H 1 5.733 . . . . . . . A 10 DG H1' . 36168 1 94 . 1 1 10 10 DG H2' H 1 2.671 . . . . . . . A 10 DG H2' . 36168 1 95 . 1 1 10 10 DG H2'' H 1 2.467 . . . . . . . A 10 DG H2'' . 36168 1 96 . 1 1 10 10 DG H3' H 1 4.651 . . . . . . . A 10 DG H3' . 36168 1 97 . 1 1 10 10 DG H4' H 1 4.244 . . . . . . . A 10 DG H4' . 36168 1 98 . 1 1 10 10 DG H5' H 1 4.064 . . . . . . . A 10 DG H5' . 36168 1 99 . 1 1 10 10 DG H5'' H 1 3.899 . . . . . . . A 10 DG H5'' . 36168 1 100 . 1 1 10 10 DG H8 H 1 8.043 . . . . . . . A 10 DG H8 . 36168 1 101 . 1 1 10 10 DG H21 H 1 6.428 . . . . . . . A 10 DG H21 . 36168 1 102 . 1 1 10 10 DG H22 H 1 9.448 . . . . . . . A 10 DG H22 . 36168 1 103 . 1 1 10 10 DG C8 C 13 116.831 . . . . . . . A 10 DG C8 . 36168 1 104 . 1 1 10 10 DG P P 31 -1.343 . . . . . . . A 10 DG P . 36168 1 105 . 1 1 11 11 DG H1 H 1 11.004 . . . . . . . A 11 DG H1 . 36168 1 106 . 1 1 11 11 DG H1' H 1 6.183 . . . . . . . A 11 DG H1' . 36168 1 107 . 1 1 11 11 DG H2' H 1 2.378 . . . . . . . A 11 DG H2' . 36168 1 108 . 1 1 11 11 DG H2'' H 1 2.383 . . . . . . . A 11 DG H2'' . 36168 1 109 . 1 1 11 11 DG H3' H 1 4.489 . . . . . . . A 11 DG H3' . 36168 1 110 . 1 1 11 11 DG H4' H 1 4.140 . . . . . . . A 11 DG H4' . 36168 1 111 . 1 1 11 11 DG H5' H 1 4.032 . . . . . . . A 11 DG H5' . 36168 1 112 . 1 1 11 11 DG H5'' H 1 4.025 . . . . . . . A 11 DG H5'' . 36168 1 113 . 1 1 11 11 DG H8 H 1 7.428 . . . . . . . A 11 DG H8 . 36168 1 114 . 1 1 11 11 DG H21 H 1 6.221 . . . . . . . A 11 DG H21 . 36168 1 115 . 1 1 11 11 DG H22 H 1 8.276 . . . . . . . A 11 DG H22 . 36168 1 116 . 1 1 11 11 DG C8 C 13 116.980 . . . . . . . A 11 DG C8 . 36168 1 117 . 1 1 11 11 DG P P 31 -0.778 . . . . . . . A 11 DG P . 36168 1 118 . 1 1 12 12 DT H1' H 1 5.847 . . . . . . . A 12 DT H1' . 36168 1 119 . 1 1 12 12 DT H2' H 1 1.946 . . . . . . . A 12 DT H2' . 36168 1 120 . 1 1 12 12 DT H2'' H 1 2.156 . . . . . . . A 12 DT H2'' . 36168 1 121 . 1 1 12 12 DT H3' H 1 4.720 . . . . . . . A 12 DT H3' . 36168 1 122 . 1 1 12 12 DT H4' H 1 4.226 . . . . . . . A 12 DT H4' . 36168 1 123 . 1 1 12 12 DT H5' H 1 3.801 . . . . . . . A 12 DT H5' . 36168 1 124 . 1 1 12 12 DT H5'' H 1 3.801 . . . . . . . A 12 DT H5'' . 36168 1 125 . 1 1 12 12 DT H6 H 1 7.470 . . . . . . . A 12 DT H6 . 36168 1 126 . 1 1 12 12 DT H71 H 1 1.682 . . . . . . . A 12 DT H71 . 36168 1 127 . 1 1 12 12 DT H72 H 1 1.682 . . . . . . . A 12 DT H72 . 36168 1 128 . 1 1 12 12 DT H73 H 1 1.682 . . . . . . . A 12 DT H73 . 36168 1 129 . 1 1 12 12 DT P P 31 -0.977 . . . . . . . A 12 DT P . 36168 1 130 . 1 1 13 13 DG H1 H 1 11.226 . . . . . . . A 13 DG H1 . 36168 1 131 . 1 1 13 13 DG H1' H 1 5.828 . . . . . . . A 13 DG H1' . 36168 1 132 . 1 1 13 13 DG H2' H 1 1.936 . . . . . . . A 13 DG H2' . 36168 1 133 . 1 1 13 13 DG H2'' H 1 2.151 . . . . . . . A 13 DG H2'' . 36168 1 134 . 1 1 13 13 DG H3' H 1 4.955 . . . . . . . A 13 DG H3' . 36168 1 135 . 1 1 13 13 DG H4' H 1 4.322 . . . . . . . A 13 DG H4' . 36168 1 136 . 1 1 13 13 DG H8 H 1 7.083 . . . . . . . A 13 DG H8 . 36168 1 137 . 1 1 13 13 DG H21 H 1 5.904 . . . . . . . A 13 DG H21 . 36168 1 138 . 1 1 13 13 DG H22 H 1 9.352 . . . . . . . A 13 DG H22 . 36168 1 139 . 1 1 13 13 DG P P 31 0.219 . . . . . . . A 13 DG P . 36168 1 140 . 1 1 14 14 DA H1' H 1 6.356 . . . . . . . A 14 DA H1' . 36168 1 141 . 1 1 14 14 DA H2' H 1 2.314 . . . . . . . A 14 DA H2' . 36168 1 142 . 1 1 14 14 DA H2'' H 1 2.548 . . . . . . . A 14 DA H2'' . 36168 1 143 . 1 1 14 14 DA H3' H 1 4.735 . . . . . . . A 14 DA H3' . 36168 1 144 . 1 1 14 14 DA H4' H 1 4.184 . . . . . . . A 14 DA H4' . 36168 1 145 . 1 1 14 14 DA H5' H 1 3.774 . . . . . . . A 14 DA H5' . 36168 1 146 . 1 1 14 14 DA H5'' H 1 4.057 . . . . . . . A 14 DA H5'' . 36168 1 147 . 1 1 14 14 DA H8 H 1 8.121 . . . . . . . A 14 DA H8 . 36168 1 148 . 1 1 14 14 DA H61 H 1 6.558 . . . . . . . A 14 DA H61 . 36168 1 149 . 1 1 14 14 DA H62 H 1 6.558 . . . . . . . A 14 DA H62 . 36168 1 150 . 1 1 14 14 DA P P 31 -0.782 . . . . . . . A 14 DA P . 36168 1 151 . 1 1 15 15 DG H1 H 1 11.354 . . . . . . . A 15 DG H1 . 36168 1 152 . 1 1 15 15 DG H1' H 1 5.840 . . . . . . . A 15 DG H1' . 36168 1 153 . 1 1 15 15 DG H2' H 1 2.550 . . . . . . . A 15 DG H2' . 36168 1 154 . 1 1 15 15 DG H2'' H 1 2.033 . . . . . . . A 15 DG H2'' . 36168 1 155 . 1 1 15 15 DG H3' H 1 4.598 . . . . . . . A 15 DG H3' . 36168 1 156 . 1 1 15 15 DG H4' H 1 4.268 . . . . . . . A 15 DG H4' . 36168 1 157 . 1 1 15 15 DG H5' H 1 3.621 . . . . . . . A 15 DG H5' . 36168 1 158 . 1 1 15 15 DG H5'' H 1 3.621 . . . . . . . A 15 DG H5'' . 36168 1 159 . 1 1 15 15 DG H8 H 1 7.063 . . . . . . . A 15 DG H8 . 36168 1 160 . 1 1 15 15 DG H21 H 1 5.661 . . . . . . . A 15 DG H21 . 36168 1 161 . 1 1 15 15 DG H22 H 1 9.887 . . . . . . . A 15 DG H22 . 36168 1 162 . 1 1 15 15 DG C8 C 13 117.746 . . . . . . . A 15 DG C8 . 36168 1 163 . 1 1 15 15 DG P P 31 -0.387 . . . . . . . A 15 DG P . 36168 1 164 . 1 1 16 16 DG H1 H 1 11.349 . . . . . . . A 16 DG H1 . 36168 1 165 . 1 1 16 16 DG H1' H 1 6.091 . . . . . . . A 16 DG H1' . 36168 1 166 . 1 1 16 16 DG H2' H 1 2.404 . . . . . . . A 16 DG H2' . 36168 1 167 . 1 1 16 16 DG H2'' H 1 2.543 . . . . . . . A 16 DG H2'' . 36168 1 168 . 1 1 16 16 DG H3' H 1 4.688 . . . . . . . A 16 DG H3' . 36168 1 169 . 1 1 16 16 DG H4' H 1 4.315 . . . . . . . A 16 DG H4' . 36168 1 170 . 1 1 16 16 DG H5' H 1 3.858 . . . . . . . A 16 DG H5' . 36168 1 171 . 1 1 16 16 DG H5'' H 1 4.026 . . . . . . . A 16 DG H5'' . 36168 1 172 . 1 1 16 16 DG H8 H 1 7.522 . . . . . . . A 16 DG H8 . 36168 1 173 . 1 1 16 16 DG H21 H 1 5.360 . . . . . . . A 16 DG H21 . 36168 1 174 . 1 1 16 16 DG H22 H 1 9.901 . . . . . . . A 16 DG H22 . 36168 1 175 . 1 1 16 16 DG C8 C 13 117.072 . . . . . . . A 16 DG C8 . 36168 1 176 . 1 1 16 16 DG P P 31 -0.631 . . . . . . . A 16 DG P . 36168 1 177 . 1 1 17 17 DT H1' H 1 6.016 . . . . . . . A 17 DT H1' . 36168 1 178 . 1 1 17 17 DT H2' H 1 2.217 . . . . . . . A 17 DT H2' . 36168 1 179 . 1 1 17 17 DT H2'' H 1 2.071 . . . . . . . A 17 DT H2'' . 36168 1 180 . 1 1 17 17 DT H3' H 1 4.513 . . . . . . . A 17 DT H3' . 36168 1 181 . 1 1 17 17 DT H4' H 1 4.053 . . . . . . . A 17 DT H4' . 36168 1 182 . 1 1 17 17 DT H5' H 1 3.895 . . . . . . . A 17 DT H5' . 36168 1 183 . 1 1 17 17 DT H5'' H 1 3.895 . . . . . . . A 17 DT H5'' . 36168 1 184 . 1 1 17 17 DT H6 H 1 7.368 . . . . . . . A 17 DT H6 . 36168 1 185 . 1 1 17 17 DT H71 H 1 1.454 . . . . . . . A 17 DT H71 . 36168 1 186 . 1 1 17 17 DT H72 H 1 1.454 . . . . . . . A 17 DT H72 . 36168 1 187 . 1 1 17 17 DT H73 H 1 1.454 . . . . . . . A 17 DT H73 . 36168 1 188 . 1 1 17 17 DT P P 31 -0.424 . . . . . . . A 17 DT P . 36168 1 189 . 1 1 18 18 DG H1' H 1 5.926 . . . . . . . A 18 DG H1' . 36168 1 190 . 1 1 18 18 DG H2' H 1 1.981 . . . . . . . A 18 DG H2' . 36168 1 191 . 1 1 18 18 DG H2'' H 1 2.373 . . . . . . . A 18 DG H2'' . 36168 1 192 . 1 1 18 18 DG H3' H 1 4.761 . . . . . . . A 18 DG H3' . 36168 1 193 . 1 1 18 18 DG H4' H 1 4.283 . . . . . . . A 18 DG H4' . 36168 1 194 . 1 1 18 18 DG H5' H 1 3.864 . . . . . . . A 18 DG H5' . 36168 1 195 . 1 1 18 18 DG H5'' H 1 3.742 . . . . . . . A 18 DG H5'' . 36168 1 196 . 1 1 18 18 DG H8 H 1 7.237 . . . . . . . A 18 DG H8 . 36168 1 197 . 1 1 18 18 DG P P 31 -0.973 . . . . . . . A 18 DG P . 36168 1 198 . 1 1 19 19 DC H1' H 1 5.344 . . . . . . . A 19 DC H1' . 36168 1 199 . 1 1 19 19 DC H2' H 1 1.827 . . . . . . . A 19 DC H2' . 36168 1 200 . 1 1 19 19 DC H2'' H 1 2.041 . . . . . . . A 19 DC H2'' . 36168 1 201 . 1 1 19 19 DC H3' H 1 5.003 . . . . . . . A 19 DC H3' . 36168 1 202 . 1 1 19 19 DC H4' H 1 4.405 . . . . . . . A 19 DC H4' . 36168 1 203 . 1 1 19 19 DC H5 H 1 5.338 . . . . . . . A 19 DC H5 . 36168 1 204 . 1 1 19 19 DC H5' H 1 3.703 . . . . . . . A 19 DC H5' . 36168 1 205 . 1 1 19 19 DC H5'' H 1 3.858 . . . . . . . A 19 DC H5'' . 36168 1 206 . 1 1 19 19 DC H6 H 1 7.242 . . . . . . . A 19 DC H6 . 36168 1 207 . 1 1 19 19 DC P P 31 -0.774 . . . . . . . A 19 DC P . 36168 1 208 . 1 1 20 20 DG H1 H 1 10.939 . . . . . . . A 20 DG H1 . 36168 1 209 . 1 1 20 20 DG H1' H 1 5.925 . . . . . . . A 20 DG H1' . 36168 1 210 . 1 1 20 20 DG H2' H 1 2.662 . . . . . . . A 20 DG H2' . 36168 1 211 . 1 1 20 20 DG H2'' H 1 2.505 . . . . . . . A 20 DG H2'' . 36168 1 212 . 1 1 20 20 DG H3' H 1 5.534 . . . . . . . A 20 DG H3' . 36168 1 213 . 1 1 20 20 DG H4' H 1 3.967 . . . . . . . A 20 DG H4' . 36168 1 214 . 1 1 20 20 DG H5' H 1 3.753 . . . . . . . A 20 DG H5' . 36168 1 215 . 1 1 20 20 DG H5'' H 1 3.501 . . . . . . . A 20 DG H5'' . 36168 1 216 . 1 1 20 20 DG H8 H 1 7.083 . . . . . . . A 20 DG H8 . 36168 1 217 . 1 1 20 20 DG H21 H 1 5.388 . . . . . . . A 20 DG H21 . 36168 1 218 . 1 1 20 20 DG H22 H 1 7.024 . . . . . . . A 20 DG H22 . 36168 1 219 . 1 1 20 20 DG C8 C 13 118.586 . . . . . . . A 20 DG C8 . 36168 1 220 . 1 1 20 20 DG P P 31 -1.677 . . . . . . . A 20 DG P . 36168 1 221 . 1 1 21 21 DG H1 H 1 11.250 . . . . . . . A 21 DG H1 . 36168 1 222 . 1 1 21 21 DG H1' H 1 5.543 . . . . . . . A 21 DG H1' . 36168 1 223 . 1 1 21 21 DG H2' H 1 1.860 . . . . . . . A 21 DG H2' . 36168 1 224 . 1 1 21 21 DG H2'' H 1 2.120 . . . . . . . A 21 DG H2'' . 36168 1 225 . 1 1 21 21 DG H3' H 1 4.554 . . . . . . . A 21 DG H3' . 36168 1 226 . 1 1 21 21 DG H4' H 1 3.969 . . . . . . . A 21 DG H4' . 36168 1 227 . 1 1 21 21 DG H5' H 1 3.391 . . . . . . . A 21 DG H5' . 36168 1 228 . 1 1 21 21 DG H5'' H 1 3.181 . . . . . . . A 21 DG H5'' . 36168 1 229 . 1 1 21 21 DG H8 H 1 7.083 . . . . . . . A 21 DG H8 . 36168 1 230 . 1 1 21 21 DG H21 H 1 6.145 . . . . . . . A 21 DG H21 . 36168 1 231 . 1 1 21 21 DG H22 H 1 9.593 . . . . . . . A 21 DG H22 . 36168 1 232 . 1 1 21 21 DG C8 C 13 118.234 . . . . . . . A 21 DG C8 . 36168 1 233 . 1 1 21 21 DG P P 31 -0.757 . . . . . . . A 21 DG P . 36168 1 234 . 1 1 22 22 DG H1 H 1 11.358 . . . . . . . A 22 DG H1 . 36168 1 235 . 1 1 22 22 DG H1' H 1 5.866 . . . . . . . A 22 DG H1' . 36168 1 236 . 1 1 22 22 DG H2' H 1 2.740 . . . . . . . A 22 DG H2' . 36168 1 237 . 1 1 22 22 DG H2'' H 1 2.302 . . . . . . . A 22 DG H2'' . 36168 1 238 . 1 1 22 22 DG H3' H 1 4.595 . . . . . . . A 22 DG H3' . 36168 1 239 . 1 1 22 22 DG H4' H 1 4.045 . . . . . . . A 22 DG H4' . 36168 1 240 . 1 1 22 22 DG H5' H 1 3.674 . . . . . . . A 22 DG H5' . 36168 1 241 . 1 1 22 22 DG H5'' H 1 3.435 . . . . . . . A 22 DG H5'' . 36168 1 242 . 1 1 22 22 DG H8 H 1 7.343 . . . . . . . A 22 DG H8 . 36168 1 243 . 1 1 22 22 DG H21 H 1 6.057 . . . . . . . A 22 DG H21 . 36168 1 244 . 1 1 22 22 DG H22 H 1 9.898 . . . . . . . A 22 DG H22 . 36168 1 245 . 1 1 22 22 DG C8 C 13 117.065 . . . . . . . A 22 DG C8 . 36168 1 246 . 1 1 22 22 DG P P 31 -1.677 . . . . . . . A 22 DG P . 36168 1 247 . 1 1 23 23 DG H1 H 1 11.130 . . . . . . . A 23 DG H1 . 36168 1 248 . 1 1 23 23 DG H1' H 1 6.092 . . . . . . . A 23 DG H1' . 36168 1 249 . 1 1 23 23 DG H2' H 1 2.544 . . . . . . . A 23 DG H2' . 36168 1 250 . 1 1 23 23 DG H2'' H 1 2.404 . . . . . . . A 23 DG H2'' . 36168 1 251 . 1 1 23 23 DG H3' H 1 4.942 . . . . . . . A 23 DG H3' . 36168 1 252 . 1 1 23 23 DG H4' H 1 4.346 . . . . . . . A 23 DG H4' . 36168 1 253 . 1 1 23 23 DG H5' H 1 4.037 . . . . . . . A 23 DG H5' . 36168 1 254 . 1 1 23 23 DG H5'' H 1 4.037 . . . . . . . A 23 DG H5'' . 36168 1 255 . 1 1 23 23 DG H8 H 1 7.616 . . . . . . . A 23 DG H8 . 36168 1 256 . 1 1 23 23 DG H21 H 1 6.085 . . . . . . . A 23 DG H21 . 36168 1 257 . 1 1 23 23 DG H22 H 1 8.399 . . . . . . . A 23 DG H22 . 36168 1 258 . 1 1 23 23 DG C8 C 13 117.916 . . . . . . . A 23 DG C8 . 36168 1 259 . 1 1 23 23 DG P P 31 -0.896 . . . . . . . A 23 DG P . 36168 1 260 . 1 1 24 24 DT H1' H 1 5.919 . . . . . . . A 24 DT H1' . 36168 1 261 . 1 1 24 24 DT H2' H 1 2.372 . . . . . . . A 24 DT H2' . 36168 1 262 . 1 1 24 24 DT H2'' H 1 1.985 . . . . . . . A 24 DT H2'' . 36168 1 263 . 1 1 24 24 DT H3' H 1 5.544 . . . . . . . A 24 DT H3' . 36168 1 264 . 1 1 24 24 DT H4' H 1 4.374 . . . . . . . A 24 DT H4' . 36168 1 265 . 1 1 24 24 DT H5' H 1 3.694 . . . . . . . A 24 DT H5' . 36168 1 266 . 1 1 24 24 DT H5'' H 1 3.953 . . . . . . . A 24 DT H5'' . 36168 1 267 . 1 1 24 24 DT H6 H 1 7.192 . . . . . . . A 24 DT H6 . 36168 1 268 . 1 1 24 24 DT H71 H 1 1.319 . . . . . . . A 24 DT H71 . 36168 1 269 . 1 1 24 24 DT H72 H 1 1.319 . . . . . . . A 24 DT H72 . 36168 1 270 . 1 1 24 24 DT H73 H 1 1.319 . . . . . . . A 24 DT H73 . 36168 1 271 . 1 1 24 24 DT P P 31 -1.254 . . . . . . . A 24 DT P . 36168 1 stop_ save_