data_15360 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15360 _Entry.Title ; Solution Structures of a DNA Dodecamer Duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-02 _Entry.Accession_date 2007-07-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 D. Bhattacharyya D. . . 15360 2 Y. Wu Y. . . 15360 3 S. Chaney S. . . 15360 4 S. Campbell S. . . 15360 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Deoxyribonucleic acid' . 15360 dodecamer . 15360 duplex . 15360 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15360 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 266 15360 '31P chemical shifts' 22 15360 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 3 . . 2010-07-15 2007-07-02 update BMRB 'update DNA residue label to two-letter code' 15360 2 . . 2008-09-09 2007-07-02 update BMRB 'update the names of entities' 15360 1 . . 2008-02-29 2007-07-02 original author 'original release' 15360 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15360 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17497831 _Citation.Full_citation . _Citation.Title 'Solution structures of a DNA dodecamer duplex with and without a cisplatin 1,2-d(GG) intrastrand cross-link: comparison with the same DNA duplex containing an oxaliplatin 1,2-d(GG) intrastrand cross-link' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6477 _Citation.Page_last 6487 _Citation.Year 2007 _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.Entry_ID _Citation_author.Citation_ID 1 Y. Wu Y. . . 15360 1 2 D. Bhattacharyya D. . . 15360 1 3 C. King C. . . 15360 1 4 I. Baskerville-Abraham I. . . 15360 1 5 S. Huh S. -H. . 15360 1 6 G. Boysen G. . . 15360 1 7 J. Swenberg J. . . 15360 1 8 B. Temple B. . . 15360 1 9 S. Campbell S. . . 15360 1 10 S. Chaney S. . . 15360 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15360 _Assembly.ID 1 _Assembly.Name 'DNA 12mer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'DNA 12mer, chain 1' 1 $CCTCAGGCCTCC A . yes native no no . . . 15360 1 2 'DNA 12mer, chain 2' 2 $GGAGGCCTGAGG B . yes native no no . . . 15360 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CCTCAGGCCTCC _Entity.Sf_category entity _Entity.Sf_framecode CCTCAGGCCTCC _Entity.Entry_ID 15360 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CCTCAGGCCTCC _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 CCTCAGGCCTCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 15360 1 2 . DC . 15360 1 3 . DT . 15360 1 4 . DC . 15360 1 5 . DA . 15360 1 6 . DG . 15360 1 7 . DG . 15360 1 8 . DC . 15360 1 9 . DC . 15360 1 10 . DT . 15360 1 11 . DC . 15360 1 12 . DC . 15360 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 15360 1 . DC 2 2 15360 1 . DT 3 3 15360 1 . DC 4 4 15360 1 . DA 5 5 15360 1 . DG 6 6 15360 1 . DG 7 7 15360 1 . DC 8 8 15360 1 . DC 9 9 15360 1 . DT 10 10 15360 1 . DC 11 11 15360 1 . DC 12 12 15360 1 stop_ save_ save_GGAGGCCTGAGG _Entity.Sf_category entity _Entity.Sf_framecode GGAGGCCTGAGG _Entity.Entry_ID 15360 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GGAGGCCTGAGG _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGAGGCCTGAGG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . 15360 2 2 . DG . 15360 2 3 . DA . 15360 2 4 . DG . 15360 2 5 . DG . 15360 2 6 . DC . 15360 2 7 . DC . 15360 2 8 . DT . 15360 2 9 . DG . 15360 2 10 . DA . 15360 2 11 . DG . 15360 2 12 . DG . 15360 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 15360 2 . DG 2 2 15360 2 . DA 3 3 15360 2 . DG 4 4 15360 2 . DG 5 5 15360 2 . DC 6 6 15360 2 . DC 7 7 15360 2 . DT 8 8 15360 2 . DG 9 9 15360 2 . DA 10 10 15360 2 . DG 11 11 15360 2 . DG 12 12 15360 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15360 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CCTCAGGCCTCC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15360 1 2 2 $GGAGGCCTGAGG . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15360 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 15360 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CCTCAGGCCTCC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . MRS . pBR322 . . . . . . 15360 1 2 2 $GGAGGCCTGAGG . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBR322 . . . . . . 15360 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15360 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 mM NaCl, 5 mM phosphate buffer, pH 7.0, 95% H2O, 5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O, 5% 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 CCTCAGGCCTCC 'natural abundance' . . 1 $CCTCAGGCCTCC . . 1.0 . . mM . . . . 15360 1 2 GGAGGCCTGAGG 'natural abundance' . . 2 $GGAGGCCTGAGG . . 1.0 . . mM . . . . 15360 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 15360 1 4 'phosphate buffer' 'natural abundance' . . . . . . 5 . . mM . . . . 15360 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15360 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 mM NaCl, 5 mM phosphate buffer, pH 7.0, 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 CCTCAGGCCTCC 'natural abundance' . . 1 $CCTCAGGCCTCC . . 1.0 . . mM . . . . 15360 2 2 GGAGGCCTGAGG 'natural abundance' . . 2 $GGAGGCCTGAGG . . 1.0 . . mM . . . . 15360 2 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 15360 2 4 'phosphate buffer' 'natural abundance' . . . . . . 5 . . mM . . . . 15360 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15360 _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' 105 . mM 15360 1 pH 7.0 . pH 15360 1 pressure 1 . atm 15360 1 temperature 298 . K 15360 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15360 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15360 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15360 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15360 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15360 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15360 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15360 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15360 _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_800 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 800 _NMR_spectrometer_list.Entry_ID 15360 _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 spectrometer_1 Varian INOVA . 600 . . . 15360 1 2 spectrometer_2 Varian INOVA . 800 . . . 15360 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 15360 _Experiment_list.ID 1 _Experiment_list.Details 'This structure was determined using standard 2D homonuclear techniques.' 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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15360 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15360 1 3 DQF-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15360 1 4 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15360 1 5 '2D 1H 31P HETCOR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15360 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15360 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm . . direct 1 . . . . . . . . . 15360 1 P 31 'trimethyl phosphate' phosphorus . . . . ppm 0.0 . direct 1 . . . . . . . . . 15360 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15360 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 15360 1 2 '2D TOCSY' . . . 15360 1 3 DQF-COSY . . . 15360 1 4 '2D NOESY' . . . 15360 1 5 '2D 1H 31P HETCOR' . . . 15360 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 6.004 0.02 . . . . . . 1 C H1' . 15360 1 2 . 1 1 1 1 DC H2' H 1 2.292 0.02 . . . . . . 1 C H2' . 15360 1 3 . 1 1 1 1 DC H2'' H 1 2.589 0.02 . . . . . . 1 C H2'' . 15360 1 4 . 1 1 1 1 DC H3' H 1 4.697 0.02 . . . . . . 1 C H3' . 15360 1 5 . 1 1 1 1 DC H4' H 1 4.144 0.02 . . . . . . 1 C H4' . 15360 1 6 . 1 1 1 1 DC H5 H 1 5.972 0.02 . . . . . . 1 C H5 . 15360 1 7 . 1 1 1 1 DC H5' H 1 3.824 0.02 . . . . . . 1 C H5' . 15360 1 8 . 1 1 1 1 DC H5'' H 1 3.789 0.02 . . . . . . 1 C H5'' . 15360 1 9 . 1 1 1 1 DC H6 H 1 7.828 0.02 . . . . . . 1 C H6 . 15360 1 10 . 1 1 1 1 DC H41 H 1 7.895 0.02 . . . . . . 1 C H41 . 15360 1 11 . 1 1 1 1 DC H42 H 1 7.134 0.02 . . . . . . 1 C H42 . 15360 1 12 . 1 1 1 1 DC P P 31 -4.09 0.02 . . . . . . 1 C P . 15360 1 13 . 1 1 2 2 DC H1' H 1 6.055 0.02 . . . . . . 2 C H1' . 15360 1 14 . 1 1 2 2 DC H2' H 1 2.222 0.02 . . . . . . 2 C H2' . 15360 1 15 . 1 1 2 2 DC H2'' H 1 2.554 0.02 . . . . . . 2 C H2'' . 15360 1 16 . 1 1 2 2 DC H3' H 1 4.842 0.02 . . . . . . 2 C H3' . 15360 1 17 . 1 1 2 2 DC H4' H 1 4.234 0.02 . . . . . . 2 C H4' . 15360 1 18 . 1 1 2 2 DC H5 H 1 5.707 0.02 . . . . . . 2 C H5 . 15360 1 19 . 1 1 2 2 DC H5' H 1 4.156 0.02 . . . . . . 2 C H5' . 15360 1 20 . 1 1 2 2 DC H5'' H 1 4.125 0.02 . . . . . . 2 C H5'' . 15360 1 21 . 1 1 2 2 DC H6 H 1 7.711 0.02 . . . . . . 2 C H6 . 15360 1 22 . 1 1 2 2 DC H41 H 1 8.462 0.02 . . . . . . 2 C H41 . 15360 1 23 . 1 1 2 2 DC H42 H 1 7.153 0.02 . . . . . . 2 C H42 . 15360 1 24 . 1 1 2 2 DC P P 31 -4.34 0.02 . . . . . . 2 C P . 15360 1 25 . 1 1 3 3 DT H1' H 1 6.089 0.02 . . . . . . 3 T H1' . 15360 1 26 . 1 1 3 3 DT H2' H 1 2.207 0.02 . . . . . . 3 T H2' . 15360 1 27 . 1 1 3 3 DT H2'' H 1 2.527 0.02 . . . . . . 3 T H2'' . 15360 1 28 . 1 1 3 3 DT H3 H 1 13.93 0.02 . . . . . . 3 T H3 . 15360 1 29 . 1 1 3 3 DT H3' H 1 4.900 0.02 . . . . . . 3 T H3' . 15360 1 30 . 1 1 3 3 DT H4' H 1 4.226 0.02 . . . . . . 3 T H4' . 15360 1 31 . 1 1 3 3 DT H5' H 1 4.152 0.02 . . . . . . 3 T H5' . 15360 1 32 . 1 1 3 3 DT H5'' H 1 4.117 0.02 . . . . . . 3 T H5'' . 15360 1 33 . 1 1 3 3 DT H6 H 1 7.475 0.02 . . . . . . 3 T H6 . 15360 1 34 . 1 1 3 3 DT H71 H 1 1.679 0.02 . . . . . . 3 T H7 . 15360 1 35 . 1 1 3 3 DT H72 H 1 1.679 0.02 . . . . . . 3 T H7 . 15360 1 36 . 1 1 3 3 DT H73 H 1 1.679 0.02 . . . . . . 3 T H7 . 15360 1 37 . 1 1 3 3 DT P P 31 -4.34 0.02 . . . . . . 3 T P . 15360 1 38 . 1 1 4 4 DC H1' H 1 5.379 0.02 . . . . . . 4 C H1' . 15360 1 39 . 1 1 4 4 DC H2' H 1 2.070 0.02 . . . . . . 4 C H2' . 15360 1 40 . 1 1 4 4 DC H2'' H 1 2.332 0.02 . . . . . . 4 C H2'' . 15360 1 41 . 1 1 4 4 DC H3' H 1 4.841 0.02 . . . . . . 4 C H3' . 15360 1 42 . 1 1 4 4 DC H4' H 1 4.109 0.02 . . . . . . 4 C H4' . 15360 1 43 . 1 1 4 4 DC H5 H 1 5.738 0.02 . . . . . . 4 C H5 . 15360 1 44 . 1 1 4 4 DC H5' H 1 4.100 0.02 . . . . . . 4 C H5' . 15360 1 45 . 1 1 4 4 DC H5'' H 1 4.100 0.02 . . . . . . 4 C H5'' . 15360 1 46 . 1 1 4 4 DC H6 H 1 7.551 0.02 . . . . . . 4 C H6 . 15360 1 47 . 1 1 4 4 DC H41 H 1 7.739 0.02 . . . . . . 4 C H41 . 15360 1 48 . 1 1 4 4 DC H42 H 1 5.747 0.02 . . . . . . 4 C H42 . 15360 1 49 . 1 1 4 4 DC P P 31 -3.80 0.02 . . . . . . 4 C P . 15360 1 50 . 1 1 5 5 DA H1' H 1 5.957 0.02 . . . . . . 5 A H1' . 15360 1 51 . 1 1 5 5 DA H2 H 1 7.625 0.02 . . . . . . 5 A H2 . 15360 1 52 . 1 1 5 5 DA H2' H 1 2.714 0.02 . . . . . . 5 A H2' . 15360 1 53 . 1 1 5 5 DA H2'' H 1 2.870 0.02 . . . . . . 5 A H2'' . 15360 1 54 . 1 1 5 5 DA H3' H 1 5.05 0.02 . . . . . . 5 A H3' . 15360 1 55 . 1 1 5 5 DA H4' H 1 4.388 0.02 . . . . . . 5 A H4' . 15360 1 56 . 1 1 5 5 DA H5' H 1 4.129 0.02 . . . . . . 5 A H5' . 15360 1 57 . 1 1 5 5 DA H5'' H 1 4.035 0.02 . . . . . . 5 A H5'' . 15360 1 58 . 1 1 5 5 DA H8 H 1 8.170 0.02 . . . . . . 5 A H8 . 15360 1 59 . 1 1 5 5 DA H61 H 1 7.602 0.02 . . . . . . 5 A H61 . 15360 1 60 . 1 1 5 5 DA H62 H 1 6.391 0.02 . . . . . . 5 A H62 . 15360 1 61 . 1 1 5 5 DA P P 31 -4.14 0.02 . . . . . . 5 A P . 15360 1 62 . 1 1 6 6 DG H1 H 1 12.97 0.02 . . . . . . 6 G H1 . 15360 1 63 . 1 1 6 6 DG H1' H 1 5.566 0.02 . . . . . . 6 G H1' . 15360 1 64 . 1 1 6 6 DG H2' H 1 2.539 0.02 . . . . . . 6 G H2' . 15360 1 65 . 1 1 6 6 DG H2'' H 1 2.648 0.02 . . . . . . 6 G H2'' . 15360 1 66 . 1 1 6 6 DG H3' H 1 4.974 0.02 . . . . . . 6 G H3' . 15360 1 67 . 1 1 6 6 DG H4' H 1 4.353 0.02 . . . . . . 6 G H4' . 15360 1 68 . 1 1 6 6 DG H5' H 1 4.172 0.02 . . . . . . 6 G H5' . 15360 1 69 . 1 1 6 6 DG H5'' H 1 4.121 0.02 . . . . . . 6 G H5'' . 15360 1 70 . 1 1 6 6 DG H8 H 1 7.621 0.02 . . . . . . 6 G H8 . 15360 1 71 . 1 1 6 6 DG H21 H 1 7.387 0.02 . . . . . . 6 G H21 . 15360 1 72 . 1 1 6 6 DG H22 H 1 5.239 0.02 . . . . . . 6 G H22 . 15360 1 73 . 1 1 6 6 DG P P 31 -4.06 0.02 . . . . . . 6 G P . 15360 1 74 . 1 1 7 7 DG H1 H 1 12.93 0.02 . . . . . . 7 G H1 . 15360 1 75 . 1 1 7 7 DG H1' H 1 5.855 0.02 . . . . . . 7 G H1' . 15360 1 76 . 1 1 7 7 DG H2' H 1 2.515 0.02 . . . . . . 7 G H2' . 15360 1 77 . 1 1 7 7 DG H2'' H 1 2.671 0.02 . . . . . . 7 G H2'' . 15360 1 78 . 1 1 7 7 DG H3' H 1 4.908 0.02 . . . . . . 7 G H3' . 15360 1 79 . 1 1 7 7 DG H4' H 1 4.375 0.02 . . . . . . 7 G H4' . 15360 1 80 . 1 1 7 7 DG H5' H 1 4.191 0.02 . . . . . . 7 G H5' . 15360 1 81 . 1 1 7 7 DG H5'' H 1 4.175 0.02 . . . . . . 7 G H5'' . 15360 1 82 . 1 1 7 7 DG H8 H 1 7.619 0.02 . . . . . . 7 G H8 . 15360 1 83 . 1 1 7 7 DG H21 H 1 7.602 0.02 . . . . . . 7 G H21 . 15360 1 84 . 1 1 7 7 DG H22 H 1 6.977 0.02 . . . . . . 7 G H22 . 15360 1 85 . 1 1 7 7 DG P P 31 -4.20 0.02 . . . . . . 7 G P . 15360 1 86 . 1 1 8 8 DC H1' H 1 5.922 0.02 . . . . . . 8 C H1' . 15360 1 87 . 1 1 8 8 DC H2' H 1 2.210 0.02 . . . . . . 8 C H2' . 15360 1 88 . 1 1 8 8 DC H2'' H 1 2.488 0.02 . . . . . . 8 C H2'' . 15360 1 89 . 1 1 8 8 DC H3' H 1 4.914 0.02 . . . . . . 8 C H3' . 15360 1 90 . 1 1 8 8 DC H4' H 1 4.346 0.02 . . . . . . 8 C H4' . 15360 1 91 . 1 1 8 8 DC H5 H 1 5.215 0.02 . . . . . . 8 C H5 . 15360 1 92 . 1 1 8 8 DC H5' H 1 4.215 0.02 . . . . . . 8 C H5' . 15360 1 93 . 1 1 8 8 DC H5'' H 1 4.144 0.02 . . . . . . 8 C H5'' . 15360 1 94 . 1 1 8 8 DC H6 H 1 7.346 0.02 . . . . . . 8 C H6 . 15360 1 95 . 1 1 8 8 DC H41 H 1 7.973 0.02 . . . . . . 8 C H41 . 15360 1 96 . 1 1 8 8 DC H42 H 1 6.450 0.02 . . . . . . 8 C H42 . 15360 1 97 . 1 1 8 8 DC P P 31 -3.87 0.02 . . . . . . 8 C P . 15360 1 98 . 1 1 9 9 DC H1' H 1 5.887 0.02 . . . . . . 9 C H1' . 15360 1 99 . 1 1 9 9 DC H2' H 1 2.144 0.02 . . . . . . 9 C H2' . 15360 1 100 . 1 1 9 9 DC H2'' H 1 2.519 0.02 . . . . . . 9 C H2'' . 15360 1 101 . 1 1 9 9 DC H3' H 1 4.740 0.02 . . . . . . 9 C H3' . 15360 1 102 . 1 1 9 9 DC H4' H 1 4.218 0.02 . . . . . . 9 C H4' . 15360 1 103 . 1 1 9 9 DC H5 H 1 5.527 0.02 . . . . . . 9 C H5 . 15360 1 104 . 1 1 9 9 DC H5' H 1 4.172 0.02 . . . . . . 9 C H5' . 15360 1 105 . 1 1 9 9 DC H5'' H 1 4.109 0.02 . . . . . . 9 C H5'' . 15360 1 106 . 1 1 9 9 DC H6 H 1 7.545 0.02 . . . . . . 9 C H6 . 15360 1 107 . 1 1 9 9 DC H41 H 1 8.129 0.02 . . . . . . 9 C H41 . 15360 1 108 . 1 1 9 9 DC H42 H 1 6.977 0.02 . . . . . . 9 C H42 . 15360 1 109 . 1 1 9 9 DC P P 31 -4.36 0.02 . . . . . . 9 C P . 15360 1 110 . 1 1 10 10 DT H1' H 1 6.094 0.02 . . . . . . 10 T H1' . 15360 1 111 . 1 1 10 10 DT H2' H 1 2.229 0.02 . . . . . . 10 T H2' . 15360 1 112 . 1 1 10 10 DT H2'' H 1 2.570 0.02 . . . . . . 10 T H2'' . 15360 1 113 . 1 1 10 10 DT H3' H 1 4.906 0.02 . . . . . . 10 T H3' . 15360 1 114 . 1 1 10 10 DT H4' H 1 4.222 0.02 . . . . . . 10 T H4' . 15360 1 115 . 1 1 10 10 DT H5' H 1 4.160 0.02 . . . . . . 10 T H5' . 15360 1 116 . 1 1 10 10 DT H5'' H 1 4.105 0.02 . . . . . . 10 T H5'' . 15360 1 117 . 1 1 10 10 DT H6 H 1 7.508 0.02 . . . . . . 10 T H6 . 15360 1 118 . 1 1 10 10 DT H71 H 1 1.651 0.02 . . . . . . 10 T H7 . 15360 1 119 . 1 1 10 10 DT H72 H 1 1.651 0.02 . . . . . . 10 T H7 . 15360 1 120 . 1 1 10 10 DT H73 H 1 1.651 0.02 . . . . . . 10 T H7 . 15360 1 121 . 1 1 10 10 DT P P 31 -4.35 0.02 . . . . . . 10 T P . 15360 1 122 . 1 1 11 11 DC H1' H 1 6.098 0.02 . . . . . . 11 C H1' . 15360 1 123 . 1 1 11 11 DC H2' H 1 2.242 0.02 . . . . . . 11 C H2' . 15360 1 124 . 1 1 11 11 DC H2'' H 1 2.502 0.02 . . . . . . 11 C H2'' . 15360 1 125 . 1 1 11 11 DC H3' H 1 4.861 0.02 . . . . . . 11 C H3' . 15360 1 126 . 1 1 11 11 DC H4' H 1 4.215 0.02 . . . . . . 11 C H4' . 15360 1 127 . 1 1 11 11 DC H5 H 1 5.793 0.02 . . . . . . 11 C H5 . 15360 1 128 . 1 1 11 11 DC H5' H 1 4.179 0.02 . . . . . . 11 C H5' . 15360 1 129 . 1 1 11 11 DC H5'' H 1 4.113 0.02 . . . . . . 11 C H5'' . 15360 1 130 . 1 1 11 11 DC H6 H 1 7.623 0.02 . . . . . . 11 C H6 . 15360 1 131 . 1 1 11 11 DC H41 H 1 8.618 0.02 . . . . . . 11 C H41 . 15360 1 132 . 1 1 11 11 DC H42 H 1 7.153 0.02 . . . . . . 11 C H42 . 15360 1 133 . 1 1 11 11 DC P P 31 -3.87 0.02 . . . . . . 11 C P . 15360 1 134 . 1 1 12 12 DC H1' H 1 6.250 0.02 . . . . . . 12 C H1' . 15360 1 135 . 1 1 12 12 DC H2' H 1 2.292 0.02 . . . . . . 12 C H2' . 15360 1 136 . 1 1 12 12 DC H2'' H 1 2.587 0.02 . . . . . . 12 C H2'' . 15360 1 137 . 1 1 12 12 DC H3' H 1 4.570 0.02 . . . . . . 12 C H3' . 15360 1 138 . 1 1 12 12 DC H4' H 1 4.175 0.02 . . . . . . 12 C H4' . 15360 1 139 . 1 1 12 12 DC H5 H 1 5.820 0.02 . . . . . . 12 C H5 . 15360 1 140 . 1 1 12 12 DC H5' H 1 4.054 0.02 . . . . . . 12 C H5' . 15360 1 141 . 1 1 12 12 DC H5'' H 1 4.054 0.02 . . . . . . 12 C H5'' . 15360 1 142 . 1 1 12 12 DC H6 H 1 7.684 0.02 . . . . . . 12 C H6 . 15360 1 143 . 1 1 12 12 DC H41 H 1 7.895 0.02 . . . . . . 12 C H41 . 15360 1 144 . 1 1 12 12 DC H42 H 1 6.958 0.02 . . . . . . 12 C H42 . 15360 1 145 . 2 2 1 1 DG H1 H 1 13.31 0.02 . . . . . . 13 G H1 . 15360 1 146 . 2 2 1 1 DG H1' H 1 5.633 0.02 . . . . . . 13 G H1' . 15360 1 147 . 2 2 1 1 DG H2' H 1 2.476 0.02 . . . . . . 13 G H2' . 15360 1 148 . 2 2 1 1 DG H2'' H 1 2.648 0.02 . . . . . . 13 G H2'' . 15360 1 149 . 2 2 1 1 DG H3' H 1 4.818 0.02 . . . . . . 13 G H3' . 15360 1 150 . 2 2 1 1 DG H4' H 1 4.167 0.02 . . . . . . 13 G H4' . 15360 1 151 . 2 2 1 1 DG H5' H 1 3.828 0.02 . . . . . . 13 G H5' . 15360 1 152 . 2 2 1 1 DG H5'' H 1 3.664 0.02 . . . . . . 13 G H5'' . 15360 1 153 . 2 2 1 1 DG H8 H 1 7.838 0.02 . . . . . . 13 G H8 . 15360 1 154 . 2 2 1 1 DG H21 H 1 7.114 0.02 . . . . . . 13 G H21 . 15360 1 155 . 2 2 1 1 DG H22 H 1 5.942 0.02 . . . . . . 13 G H22 . 15360 1 156 . 2 2 1 1 DG P P 31 -3.98 0.02 . . . . . . 13 G P . 15360 1 157 . 2 2 2 2 DG H1 H 1 12.96 0.02 . . . . . . 14 G H1 . 15360 1 158 . 2 2 2 2 DG H1' H 1 5.521 0.02 . . . . . . 14 G H1' . 15360 1 159 . 2 2 2 2 DG H2' H 1 2.694 0.02 . . . . . . 14 G H2' . 15360 1 160 . 2 2 2 2 DG H2'' H 1 2.781 0.02 . . . . . . 14 G H2'' . 15360 1 161 . 2 2 2 2 DG H3' H 1 5.019 0.02 . . . . . . 14 G H3' . 15360 1 162 . 2 2 2 2 DG H4' H 1 4.355 0.02 . . . . . . 14 G H4' . 15360 1 163 . 2 2 2 2 DG H5' H 1 4.136 0.02 . . . . . . 14 G H5' . 15360 1 164 . 2 2 2 2 DG H5'' H 1 4.054 0.02 . . . . . . 14 G H5'' . 15360 1 165 . 2 2 2 2 DG H8 H 1 7.854 0.02 . . . . . . 14 G H8 . 15360 1 166 . 2 2 2 2 DG H21 H 1 7.173 0.02 . . . . . . 14 G H21 . 15360 1 167 . 2 2 2 2 DG H22 H 1 5.532 0.02 . . . . . . 14 G H22 . 15360 1 168 . 2 2 2 2 DG P P 31 -4.08 0.02 . . . . . . 14 G P . 15360 1 169 . 2 2 3 3 DA H1' H 1 6.081 0.02 . . . . . . 15 A H1' . 15360 1 170 . 2 2 3 3 DA H2 H 1 7.851 0.02 . . . . . . 15 A H2 . 15360 1 171 . 2 2 3 3 DA H2' H 1 2.683 0.02 . . . . . . 15 A H2' . 15360 1 172 . 2 2 3 3 DA H2'' H 1 2.914 0.02 . . . . . . 15 A H2'' . 15360 1 173 . 2 2 3 3 DA H3' H 1 5.081 0.02 . . . . . . 15 A H3' . 15360 1 174 . 2 2 3 3 DA H4' H 1 4.450 0.02 . . . . . . 15 A H4' . 15360 1 175 . 2 2 3 3 DA H5' H 1 4.230 0.02 . . . . . . 15 A H5' . 15360 1 176 . 2 2 3 3 DA H5'' H 1 4.164 0.02 . . . . . . 15 A H5'' . 15360 1 177 . 2 2 3 3 DA H8 H 1 8.104 0.02 . . . . . . 15 A H8 . 15360 1 178 . 2 2 3 3 DA H61 H 1 7.759 0.02 . . . . . . 15 A H61 . 15360 1 179 . 2 2 3 3 DA H62 H 1 5.941 0.02 . . . . . . 15 A H62 . 15360 1 180 . 2 2 3 3 DA P P 31 -4.20 0.02 . . . . . . 15 A P . 15360 1 181 . 2 2 4 4 DG H1 H 1 13.02 0.02 . . . . . . 16 G H1 . 15360 1 182 . 2 2 4 4 DG H1' H 1 5.629 0.02 . . . . . . 16 G H1' . 15360 1 183 . 2 2 4 4 DG H2' H 1 2.539 0.02 . . . . . . 16 G H2' . 15360 1 184 . 2 2 4 4 DG H2'' H 1 2.657 0.02 . . . . . . 16 G H2'' . 15360 1 185 . 2 2 4 4 DG H3' H 1 4.995 0.02 . . . . . . 16 G H3' . 15360 1 186 . 2 2 4 4 DG H4' H 1 4.386 0.02 . . . . . . 16 G H4' . 15360 1 187 . 2 2 4 4 DG H5' H 1 4.218 0.02 . . . . . . 16 G H5' . 15360 1 188 . 2 2 4 4 DG H5'' H 1 4.218 0.02 . . . . . . 16 G H5'' . 15360 1 189 . 2 2 4 4 DG H8 H 1 7.593 0.02 . . . . . . 16 G H8 . 15360 1 190 . 2 2 4 4 DG H21 H 1 8.364 0.02 . . . . . . 16 G H21 . 15360 1 191 . 2 2 4 4 DG H22 H 1 5.532 0.02 . . . . . . 16 G H22 . 15360 1 192 . 2 2 4 4 DG P P 31 -3.80 0.02 . . . . . . 16 G P . 15360 1 193 . 2 2 5 5 DG H1 H 1 12.78 0.02 . . . . . . 17 G H1 . 15360 1 194 . 2 2 5 5 DG H1' H 1 5.894 0.02 . . . . . . 17 G H1' . 15360 1 195 . 2 2 5 5 DG H2' H 1 2.527 0.02 . . . . . . 17 G H2' . 15360 1 196 . 2 2 5 5 DG H2'' H 1 2.700 0.02 . . . . . . 17 G H2'' . 15360 1 197 . 2 2 5 5 DG H3' H 1 4.937 0.02 . . . . . . 17 G H3' . 15360 1 198 . 2 2 5 5 DG H4' H 1 4.413 0.02 . . . . . . 17 G H4' . 15360 1 199 . 2 2 5 5 DG H5' H 1 4.214 0.02 . . . . . . 17 G H5' . 15360 1 200 . 2 2 5 5 DG H5'' H 1 4.136 0.02 . . . . . . 17 G H5'' . 15360 1 201 . 2 2 5 5 DG H8 H 1 7.621 0.02 . . . . . . 17 G H8 . 15360 1 202 . 2 2 5 5 DG H21 H 1 8.667 0.02 . . . . . . 17 G H21 . 15360 1 203 . 2 2 5 5 DG H22 H 1 7.173 0.02 . . . . . . 17 G H22 . 15360 1 204 . 2 2 5 5 DG P P 31 -4.23 0.02 . . . . . . 17 G P . 15360 1 205 . 2 2 6 6 DC H1' H 1 5.973 0.02 . . . . . . 18 C H1' . 15360 1 206 . 2 2 6 6 DC H2' H 1 2.171 0.02 . . . . . . 18 C H2' . 15360 1 207 . 2 2 6 6 DC H2'' H 1 2.515 0.02 . . . . . . 18 C H2'' . 15360 1 208 . 2 2 6 6 DC H3' H 1 4.826 0.02 . . . . . . 18 C H3' . 15360 1 209 . 2 2 6 6 DC H4' H 1 4.241 0.02 . . . . . . 18 C H4' . 15360 1 210 . 2 2 6 6 DC H5 H 1 5.209 0.02 . . . . . . 18 C H5 . 15360 1 211 . 2 2 6 6 DC H5' H 1 4.152 0.02 . . . . . . 18 C H5' . 15360 1 212 . 2 2 6 6 DC H5'' H 1 4.152 0.02 . . . . . . 18 C H5'' . 15360 1 213 . 2 2 6 6 DC H6 H 1 7.355 0.02 . . . . . . 18 C H6 . 15360 1 214 . 2 2 6 6 DC H41 H 1 8.423 0.02 . . . . . . 18 C H41 . 15360 1 215 . 2 2 6 6 DC H42 H 1 6.450 0.02 . . . . . . 18 C H42 . 15360 1 216 . 2 2 6 6 DC P P 31 -4.20 0.02 . . . . . . 18 C P . 15360 1 217 . 2 2 7 7 DC H1' H 1 5.914 0.02 . . . . . . 19 C H1' . 15360 1 218 . 2 2 7 7 DC H2' H 1 2.058 0.02 . . . . . . 19 C H2' . 15360 1 219 . 2 2 7 7 DC H2'' H 1 2.472 0.02 . . . . . . 19 C H2'' . 15360 1 220 . 2 2 7 7 DC H3' H 1 4.840 0.02 . . . . . . 19 C H3' . 15360 1 221 . 2 2 7 7 DC H4' H 1 4.156 0.02 . . . . . . 19 C H4' . 15360 1 222 . 2 2 7 7 DC H5 H 1 5.512 0.02 . . . . . . 19 C H5 . 15360 1 223 . 2 2 7 7 DC H5' H 1 4.105 0.02 . . . . . . 19 C H5' . 15360 1 224 . 2 2 7 7 DC H5'' H 1 4.105 0.02 . . . . . . 19 C H5'' . 15360 1 225 . 2 2 7 7 DC H6 H 1 7.514 0.02 . . . . . . 19 C H6 . 15360 1 226 . 2 2 7 7 DC H41 H 1 8.130 0.02 . . . . . . 19 C H41 . 15360 1 227 . 2 2 7 7 DC H42 H 1 6.450 0.02 . . . . . . 19 C H42 . 15360 1 228 . 2 2 7 7 DC P P 31 -4.40 0.02 . . . . . . 19 C P . 15360 1 229 . 2 2 8 8 DT H1' H 1 5.652 0.02 . . . . . . 20 T H1' . 15360 1 230 . 2 2 8 8 DT H2' H 1 2.015 0.02 . . . . . . 20 T H2' . 15360 1 231 . 2 2 8 8 DT H2'' H 1 2.343 0.02 . . . . . . 20 T H2'' . 15360 1 232 . 2 2 8 8 DT H3 H 1 13.98 0.02 . . . . . . 20 T H3 . 15360 1 233 . 2 2 8 8 DT H3' H 1 4.857 0.02 . . . . . . 20 T H3' . 15360 1 234 . 2 2 8 8 DT H4' H 1 4.117 0.02 . . . . . . 20 T H4' . 15360 1 235 . 2 2 8 8 DT H5' H 1 4.093 0.02 . . . . . . 20 T H5' . 15360 1 236 . 2 2 8 8 DT H5'' H 1 4.058 0.02 . . . . . . 20 T H5'' . 15360 1 237 . 2 2 8 8 DT H6 H 1 7.316 0.02 . . . . . . 20 T H6 . 15360 1 238 . 2 2 8 8 DT H71 H 1 1.663 0.02 . . . . . . 20 T H7 . 15360 1 239 . 2 2 8 8 DT H72 H 1 1.663 0.02 . . . . . . 20 T H7 . 15360 1 240 . 2 2 8 8 DT H73 H 1 1.663 0.02 . . . . . . 20 T H7 . 15360 1 241 . 2 2 8 8 DT P P 31 -4.16 0.02 . . . . . . 20 T P . 15360 1 242 . 2 2 9 9 DG H1 H 1 12.77 0.02 . . . . . . 21 G H1 . 15360 1 243 . 2 2 9 9 DG H1' H 1 5.418 0.02 . . . . . . 21 G H1' . 15360 1 244 . 2 2 9 9 DG H2' H 1 2.695 0.02 . . . . . . 21 G H2' . 15360 1 245 . 2 2 9 9 DG H2'' H 1 2.741 0.02 . . . . . . 21 G H2'' . 15360 1 246 . 2 2 9 9 DG H3' H 1 5.000 0.02 . . . . . . 21 G H3' . 15360 1 247 . 2 2 9 9 DG H4' H 1 4.320 0.02 . . . . . . 21 G H4' . 15360 1 248 . 2 2 9 9 DG H5' H 1 4.093 0.02 . . . . . . 21 G H5' . 15360 1 249 . 2 2 9 9 DG H5'' H 1 4.015 0.02 . . . . . . 21 G H5'' . 15360 1 250 . 2 2 9 9 DG H8 H 1 7.908 0.02 . . . . . . 21 G H8 . 15360 1 251 . 2 2 9 9 DG H21 H 1 8.657 0.02 . . . . . . 21 G H21 . 15360 1 252 . 2 2 9 9 DG H22 H 1 7.074 0.02 . . . . . . 21 G H22 . 15360 1 253 . 2 2 9 9 DG P P 31 -4.03 0.02 . . . . . . 21 G P . 15360 1 254 . 2 2 10 10 DA H1' H 1 5.972 0.02 . . . . . . 22 A H1' . 15360 1 255 . 2 2 10 10 DA H2 H 1 7.910 0.02 . . . . . . 22 A H2 . 15360 1 256 . 2 2 10 10 DA H2' H 1 2.628 0.02 . . . . . . 22 A H2' . 15360 1 257 . 2 2 10 10 DA H2'' H 1 2.831 0.02 . . . . . . 22 A H2'' . 15360 1 258 . 2 2 10 10 DA H3' H 1 5.042 0.02 . . . . . . 22 A H3' . 15360 1 259 . 2 2 10 10 DA H4' H 1 4.412 0.02 . . . . . . 22 A H4' . 15360 1 260 . 2 2 10 10 DA H5' H 1 4.183 0.02 . . . . . . 22 A H5' . 15360 1 261 . 2 2 10 10 DA H5'' H 1 4.148 0.02 . . . . . . 22 A H5'' . 15360 1 262 . 2 2 10 10 DA H8 H 1 8.098 0.02 . . . . . . 22 A H8 . 15360 1 263 . 2 2 10 10 DA H61 H 1 7.973 0.02 . . . . . . 22 A H61 . 15360 1 264 . 2 2 10 10 DA H62 H 1 5.981 0.02 . . . . . . 22 A H62 . 15360 1 265 . 2 2 10 10 DA P P 31 -4.23 0.02 . . . . . . 22 A P . 15360 1 266 . 2 2 11 11 DG H1 H 1 13.06 0.02 . . . . . . 23 G H1 . 15360 1 267 . 2 2 11 11 DG H1' H 1 5.617 0.02 . . . . . . 23 G H1' . 15360 1 268 . 2 2 11 11 DG H2' H 1 2.496 0.02 . . . . . . 23 G H2' . 15360 1 269 . 2 2 11 11 DG H2'' H 1 2.644 0.02 . . . . . . 23 G H2'' . 15360 1 270 . 2 2 11 11 DG H3' H 1 4.957 0.02 . . . . . . 23 G H3' . 15360 1 271 . 2 2 11 11 DG H4' H 1 4.339 0.02 . . . . . . 23 G H4' . 15360 1 272 . 2 2 11 11 DG H5' H 1 4.167 0.02 . . . . . . 23 G H5' . 15360 1 273 . 2 2 11 11 DG H5'' H 1 4.105 0.02 . . . . . . 23 G H5'' . 15360 1 274 . 2 2 11 11 DG H8 H 1 7.623 0.02 . . . . . . 23 G H8 . 15360 1 275 . 2 2 11 11 DG H21 H 1 8.120 0.02 . . . . . . 23 G H21 . 15360 1 276 . 2 2 11 11 DG H22 H 1 7.387 0.02 . . . . . . 23 G H22 . 15360 1 277 . 2 2 11 11 DG P P 31 -4.02 0.02 . . . . . . 23 G P . 15360 1 278 . 2 2 12 12 DG H1 H 1 13.32 0.02 . . . . . . 24 G H1 . 15360 1 279 . 2 2 12 12 DG H1' H 1 6.121 0.02 . . . . . . 24 G H1' . 15360 1 280 . 2 2 12 12 DG H2' H 1 2.424 0.02 . . . . . . 24 G H2' . 15360 1 281 . 2 2 12 12 DG H2'' H 1 2.351 0.02 . . . . . . 24 G H2'' . 15360 1 282 . 2 2 12 12 DG H3' H 1 4.601 0.02 . . . . . . 24 G H3' . 15360 1 283 . 2 2 12 12 DG H4' H 1 4.207 0.02 . . . . . . 24 G H4' . 15360 1 284 . 2 2 12 12 DG H5' H 1 4.101 0.02 . . . . . . 24 G H5' . 15360 1 285 . 2 2 12 12 DG H5'' H 1 4.101 0.02 . . . . . . 24 G H5'' . 15360 1 286 . 2 2 12 12 DG H8 H 1 7.674 0.02 . . . . . . 24 G H8 . 15360 1 287 . 2 2 12 12 DG H21 H 1 8.354 0.02 . . . . . . 24 G H21 . 15360 1 288 . 2 2 12 12 DG H22 H 1 6.977 0.02 . . . . . . 24 G H22 . 15360 1 stop_ save_