data_11438 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11438 _Entry.Title ; DNA oligomer containing ethylene cross-linked cyclic 2'-deoxyuridylate dimer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-24 _Entry.Accession_date 2011-03-24 _Entry.Last_release_date 2011-06-22 _Entry.Original_release_date 2011-06-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.0.46 _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 Kyoko Furuita . . . 11438 2 Shunpei Murata . . . 11438 3 JunGoo Jee . . . 11438 4 Satoshi Ichikawa . . . 11438 5 Akira Matsuda . . . 11438 6 Chojiro Kojima . . . 11438 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'bent DNA' . 11438 deoxyuridylate . 11438 DNA . 11438 'nucleic acid' . 11438 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11438 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 211 11438 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 . . 2011-06-22 2011-03-24 original author . 11438 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11437 "DNA oligomer containing propylene cross-linked cyclic 2' -deoxyuridylate dimer" 11438 PDB 2rrq "DNA oligomer containing propylene cross-linked cyclic 2' -deoxyuridylate dimer" 11438 PDB 2RRR 'BMRB Entry Tracking System' 11438 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 11438 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21443191 _Citation.Full_citation . _Citation.Title 'Structural Feature of Bent DNA Recognized by HMGB1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 133 _Citation.Journal_issue . _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 0002-7863 _Citation.Journal_CSD 0004 _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 5788 _Citation.Page_last 5790 _Citation.Year 2011 _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 Kyoko Furuita . . . 11438 1 2 Shunpei Murata . . . 11438 1 3 JunGoo Jee . . . 11438 1 4 Satoshi Ichikawa . . . 11438 1 5 Akira Matsuda . . . 11438 1 6 Chojiro Kojima . . . 11438 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11438 _Assembly.ID 1 _Assembly.Name Protein _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 Ethylene-DNA 1 $Ethylene-DNA A . yes native no no . . . 11438 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ethylene-DNA _Entity.Sf_category entity _Entity.Sf_framecode Ethylene-DNA _Entity.Entry_ID 11438 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ethylene-DNA _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 ; CCTTCATTACATCCGGATGT AATGAAGG ; _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 28 _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 111.103 _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 . 11438 1 2 . DC . 11438 1 3 . DT . 11438 1 4 . DT . 11438 1 5 . DC . 11438 1 6 . DA . 11438 1 7 . DT . 11438 1 8 . DT . 11438 1 9 . DA . 11438 1 10 . DC . 11438 1 11 . DA . 11438 1 12 . DT . 11438 1 13 . DC . 11438 1 14 . DC . 11438 1 15 . DG . 11438 1 16 . DG . 11438 1 17 . DA . 11438 1 18 . DT . 11438 1 19 . DG . 11438 1 20 . DT . 11438 1 21 . DA . 11438 1 22 . DA . 11438 1 23 . DT . 11438 1 24 . DG . 11438 1 25 . DA . 11438 1 26 . DA . 11438 1 27 . DG . 11438 1 28 . DG . 11438 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 11438 1 . DC 2 2 11438 1 . DT 3 3 11438 1 . DT 4 4 11438 1 . DC 5 5 11438 1 . DA 6 6 11438 1 . DT 7 7 11438 1 . DT 8 8 11438 1 . DA 9 9 11438 1 . DC 10 10 11438 1 . DA 11 11 11438 1 . DT 12 12 11438 1 . DC 13 13 11438 1 . DC 14 14 11438 1 . DG 15 15 11438 1 . DG 16 16 11438 1 . DA 17 17 11438 1 . DT 18 18 11438 1 . DG 19 19 11438 1 . DT 20 20 11438 1 . DA 21 21 11438 1 . DA 22 22 11438 1 . DT 23 23 11438 1 . DG 24 24 11438 1 . DA 25 25 11438 1 . DA 26 26 11438 1 . DG 27 27 11438 1 . DG 28 28 11438 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 11438 _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 $Ethylene-DNA . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11438 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 11438 _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 $Ethylene-DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11438 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11438 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Ethylene-DNA 'natural abundance' . . 1 $Ethylene-DNA . DNA 0.7 . . mM . . . . 11438 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 11438 1 3 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 11438 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 11438 1 5 D2O 'natural abundance' . . . . . solvent 10 . . % . . . . 11438 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11438 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Ethylene-DNA 'natural abundance' . . 1 $Ethylene-DNA . DNA 0.7 . . mM . . . . 11438 2 2 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 11438 2 3 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 11438 2 4 D2O 'natural abundance' . . . . . solvent 100 . . % . . . . 11438 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 11438 _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 pH 6.8 . pH 11438 1 temperature 283 . K 11438 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 11438 _Sample_condition_list.ID 2 _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 pH 6.8 . pH 11438 2 temperature 303 . K 11438 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11438 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11438 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11438 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11438 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11438 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11438 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 11438 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 11438 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11438 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 11438 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brandan, A. Borgias, Paul D. Thomas, He Liu and Anil Kumar' . . 11438 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11438 4 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 11438 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11438 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 11438 _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 'AVANCE 500' Bruker Avance . 500 . . . 11438 1 2 'DRX 800' Bruker DRX . 800 . . . 11438 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 11438 _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 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11438 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11438 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11438 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11438 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11438 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 11438 _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 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 11438 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 11438 _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 1H-1H NOESY' 1 $sample_1 isotropic 11438 1 2 '2D 1H-1H NOESY' 2 $sample_2 isotropic 11438 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 5.948 0.001 . 1 . . . A 1 DC H1' . 11438 1 2 . 1 1 1 1 DC H2'' H 1 2.531 0.008 . 1 . . . A 1 DC H2'' . 11438 1 3 . 1 1 1 1 DC H2' H 1 2.220 0.006 . 1 . . . A 1 DC H2' . 11438 1 4 . 1 1 1 1 DC H3' H 1 4.639 0.002 . 1 . . . A 1 DC H3' . 11438 1 5 . 1 1 1 1 DC H41 H 1 7.058 0.001 . 2 . . . A 1 DC H41 . 11438 1 6 . 1 1 1 1 DC H42 H 1 8.351 0.001 . 2 . . . A 1 DC H42 . 11438 1 7 . 1 1 1 1 DC H5 H 1 5.922 0.007 . 1 . . . A 1 DC H5 . 11438 1 8 . 1 1 1 1 DC H6 H 1 7.776 0.007 . 1 . . . A 1 DC H6 . 11438 1 9 . 1 1 2 2 DC H1' H 1 6.036 0.004 . 1 . . . A 2 DC H1' . 11438 1 10 . 1 1 2 2 DC H2'' H 1 2.509 0.006 . 1 . . . A 2 DC H2'' . 11438 1 11 . 1 1 2 2 DC H2' H 1 2.194 0.004 . 1 . . . A 2 DC H2' . 11438 1 12 . 1 1 2 2 DC H3' H 1 4.813 0.002 . 1 . . . A 2 DC H3' . 11438 1 13 . 1 1 2 2 DC H41 H 1 7.048 0.000 . 2 . . . A 2 DC H41 . 11438 1 14 . 1 1 2 2 DC H42 H 1 8.352 0.001 . 2 . . . A 2 DC H42 . 11438 1 15 . 1 1 2 2 DC H5 H 1 5.617 0.001 . 1 . . . A 2 DC H5 . 11438 1 16 . 1 1 2 2 DC H6 H 1 7.650 0.006 . 1 . . . A 2 DC H6 . 11438 1 17 . 1 1 3 3 DT H1' H 1 6.072 0.005 . 1 . . . A 3 DT H1' . 11438 1 18 . 1 1 3 3 DT H2'' H 1 2.589 0.005 . 1 . . . A 3 DT H2'' . 11438 1 19 . 1 1 3 3 DT H2' H 1 2.180 0.007 . 1 . . . A 3 DT H2' . 11438 1 20 . 1 1 3 3 DT H3 H 1 14.060 0.001 . 1 . . . A 3 DT H3 . 11438 1 21 . 1 1 3 3 DT H3' H 1 4.851 0.003 . 1 . . . A 3 DT H3' . 11438 1 22 . 1 1 3 3 DT H6 H 1 7.477 0.009 . 1 . . . A 3 DT H6 . 11438 1 23 . 1 1 3 3 DT H71 H 1 1.600 0.003 . 2 . . . . 3 THY H7 . 11438 1 24 . 1 1 3 3 DT H72 H 1 1.600 0.003 . 2 . . . . 3 THY H7 . 11438 1 25 . 1 1 3 3 DT H73 H 1 1.600 0.003 . 2 . . . . 3 THY H7 . 11438 1 26 . 1 1 4 4 DT H1' H 1 5.994 0.005 . 1 . . . A 4 DT H1' . 11438 1 27 . 1 1 4 4 DT H2'' H 1 2.460 0.006 . 1 . . . A 4 DT H2'' . 11438 1 28 . 1 1 4 4 DT H2' H 1 2.094 0.005 . 1 . . . A 4 DT H2' . 11438 1 29 . 1 1 4 4 DT H3 H 1 13.890 0.002 . 1 . . . A 4 DT H3 . 11438 1 30 . 1 1 4 4 DT H3' H 1 4.844 0.003 . 1 . . . A 4 DT H3' . 11438 1 31 . 1 1 4 4 DT H6 H 1 7.404 0.007 . 1 . . . A 4 DT H6 . 11438 1 32 . 1 1 4 4 DT H71 H 1 1.612 0.003 . 2 . . . . 4 THY H7 . 11438 1 33 . 1 1 4 4 DT H72 H 1 1.612 0.003 . 2 . . . . 4 THY H7 . 11438 1 34 . 1 1 4 4 DT H73 H 1 1.612 0.003 . 2 . . . . 4 THY H7 . 11438 1 35 . 1 1 5 5 DC H1' H 1 5.327 0.003 . 1 . . . A 5 DC H1' . 11438 1 36 . 1 1 5 5 DC H2'' H 1 2.259 0.003 . 1 . . . A 5 DC H2'' . 11438 1 37 . 1 1 5 5 DC H2' H 1 2.011 0.004 . 1 . . . A 5 DC H2' . 11438 1 38 . 1 1 5 5 DC H3' H 1 4.790 0.003 . 1 . . . A 5 DC H3' . 11438 1 39 . 1 1 5 5 DC H41 H 1 6.901 0.002 . 2 . . . A 5 DC H41 . 11438 1 40 . 1 1 5 5 DC H42 H 1 8.461 0.001 . 2 . . . A 5 DC H42 . 11438 1 41 . 1 1 5 5 DC H5 H 1 5.667 0.002 . 1 . . . A 5 DC H5 . 11438 1 42 . 1 1 5 5 DC H6 H 1 7.491 0.004 . 1 . . . A 5 DC H6 . 11438 1 43 . 1 1 6 6 DA H1' H 1 6.104 0.003 . 1 . . . A 6 DA H1' . 11438 1 44 . 1 1 6 6 DA H2 H 1 7.541 0.001 . 1 . . . A 6 DA H2 . 11438 1 45 . 1 1 6 6 DA H2'' H 1 2.729 0.004 . 1 . . . A 6 DA H2'' . 11438 1 46 . 1 1 6 6 DA H2' H 1 2.684 0.008 . 1 . . . A 6 DA H2' . 11438 1 47 . 1 1 6 6 DA H3' H 1 4.938 0.002 . 1 . . . A 6 DA H3' . 11438 1 48 . 1 1 6 6 DA H61 H 1 6.447 0.005 . 2 . . . A 6 DA H61 . 11438 1 49 . 1 1 6 6 DA H62 H 1 7.665 0.001 . 2 . . . A 6 DA H62 . 11438 1 50 . 1 1 6 6 DA H8 H 1 8.264 0.004 . 1 . . . A 6 DA H8 . 11438 1 51 . 1 1 7 7 DT H71 H 1 2.726 0.004 . 2 . . . A 7 DT H71 . 11438 1 52 . 1 1 7 7 DT H72 H 1 1.934 0.005 . 2 . . . A 7 DT H72 . 11438 1 53 . 1 1 7 7 DT H73 H 1 1.934 0.005 . 2 . . . A 7 DT H72 . 11438 1 54 . 1 1 7 7 DT H1' H 1 5.974 0.004 . 1 . . . A 7 DT H1' . 11438 1 55 . 1 1 7 7 DT H2'' H 1 2.368 0.003 . 1 . . . A 7 DT H2'' . 11438 1 56 . 1 1 7 7 DT H2' H 1 1.939 0.006 . 1 . . . A 7 DT H2' . 11438 1 57 . 1 1 7 7 DT H3 H 1 12.854 0.004 . 1 . . . A 7 DT H3 . 11438 1 58 . 1 1 7 7 DT H3' H 1 4.650 0.004 . 1 . . . A 7 DT H3' . 11438 1 59 . 1 1 7 7 DT H6 H 1 6.889 0.006 . 1 . . . A 7 DT H6 . 11438 1 60 . 1 1 8 8 DT H71 H 1 2.252 0.003 . 2 . . . A 8 DT H71 . 11438 1 61 . 1 1 8 8 DT H72 H 1 2.724 0.003 . 2 . . . A 8 DT H72 . 11438 1 62 . 1 1 8 8 DT H73 H 1 2.724 0.003 . 2 . . . A 8 DT H72 . 11438 1 63 . 1 1 8 8 DT H1' H 1 5.157 0.002 . 1 . . . A 8 DT H1' . 11438 1 64 . 1 1 8 8 DT H2'' H 1 2.193 0.003 . 1 . . . A 8 DT H2'' . 11438 1 65 . 1 1 8 8 DT H2' H 1 1.995 0.003 . 1 . . . A 8 DT H2' . 11438 1 66 . 1 1 8 8 DT H3 H 1 13.414 0.000 . 1 . . . A 8 DT H3 . 11438 1 67 . 1 1 8 8 DT H3' H 1 4.654 0.003 . 1 . . . A 8 DT H3' . 11438 1 68 . 1 1 8 8 DT H6 H 1 7.163 0.007 . 1 . . . A 8 DT H6 . 11438 1 69 . 1 1 9 9 DA H1' H 1 6.168 0.004 . 1 . . . A 9 DA H1' . 11438 1 70 . 1 1 9 9 DA H2 H 1 7.594 0.001 . 1 . . . A 9 DA H2 . 11438 1 71 . 1 1 9 9 DA H2'' H 1 2.816 0.005 . 1 . . . A 9 DA H2'' . 11438 1 72 . 1 1 9 9 DA H2' H 1 2.610 0.004 . 1 . . . A 9 DA H2' . 11438 1 73 . 1 1 9 9 DA H3' H 1 4.942 0.003 . 1 . . . A 9 DA H3' . 11438 1 74 . 1 1 9 9 DA H61 H 1 6.276 0.000 . 2 . . . A 9 DA H61 . 11438 1 75 . 1 1 9 9 DA H62 H 1 7.808 0.000 . 2 . . . A 9 DA H62 . 11438 1 76 . 1 1 9 9 DA H8 H 1 8.194 0.003 . 1 . . . A 9 DA H8 . 11438 1 77 . 1 1 10 10 DC H1' H 1 5.424 0.003 . 1 . . . A 10 DC H1' . 11438 1 78 . 1 1 10 10 DC H2'' H 1 2.337 0.004 . 1 . . . A 10 DC H2'' . 11438 1 79 . 1 1 10 10 DC H2' H 1 2.056 0.004 . 1 . . . A 10 DC H2' . 11438 1 80 . 1 1 10 10 DC H3' H 1 4.786 0.003 . 1 . . . A 10 DC H3' . 11438 1 81 . 1 1 10 10 DC H41 H 1 6.546 0.000 . 2 . . . A 10 DC H41 . 11438 1 82 . 1 1 10 10 DC H42 H 1 8.146 0.002 . 2 . . . A 10 DC H42 . 11438 1 83 . 1 1 10 10 DC H5 H 1 5.225 0.001 . 1 . . . A 10 DC H5 . 11438 1 84 . 1 1 10 10 DC H6 H 1 7.264 0.004 . 1 . . . A 10 DC H6 . 11438 1 85 . 1 1 11 11 DA H1' H 1 6.188 0.002 . 1 . . . A 11 DA H1' . 11438 1 86 . 1 1 11 11 DA H2 H 1 7.552 0.004 . 1 . . . A 11 DA H2 . 11438 1 87 . 1 1 11 11 DA H2'' H 1 2.887 0.004 . 1 . . . A 11 DA H2'' . 11438 1 88 . 1 1 11 11 DA H2' H 1 2.614 0.006 . 1 . . . A 11 DA H2' . 11438 1 89 . 1 1 11 11 DA H3' H 1 4.941 0.001 . 1 . . . A 11 DA H3' . 11438 1 90 . 1 1 11 11 DA H61 H 1 6.205 0.001 . 2 . . . A 11 DA H61 . 11438 1 91 . 1 1 11 11 DA H62 H 1 7.635 0.001 . 2 . . . A 11 DA H62 . 11438 1 92 . 1 1 11 11 DA H8 H 1 8.214 0.005 . 1 . . . A 11 DA H8 . 11438 1 93 . 1 1 12 12 DT H1' H 1 5.890 0.003 . 1 . . . A 12 DT H1' . 11438 1 94 . 1 1 12 12 DT H2'' H 1 2.435 0.005 . 1 . . . A 12 DT H2'' . 11438 1 95 . 1 1 12 12 DT H2' H 1 2.030 0.005 . 1 . . . A 12 DT H2' . 11438 1 96 . 1 1 12 12 DT H3 H 1 13.592 0.001 . 1 . . . A 12 DT H3 . 11438 1 97 . 1 1 12 12 DT H3' H 1 4.811 0.005 . 1 . . . A 12 DT H3' . 11438 1 98 . 1 1 12 12 DT H6 H 1 7.180 0.006 . 1 . . . A 12 DT H6 . 11438 1 99 . 1 1 12 12 DT H71 H 1 1.329 0.002 . 2 . . . . 12 THY H7 . 11438 1 100 . 1 1 12 12 DT H72 H 1 1.329 0.002 . 2 . . . . 12 THY H7 . 11438 1 101 . 1 1 12 12 DT H73 H 1 1.329 0.002 . 2 . . . . 12 THY H7 . 11438 1 102 . 1 1 13 13 DC H1' H 1 5.977 0.003 . 1 . . . A 13 DC H1' . 11438 1 103 . 1 1 13 13 DC H2'' H 1 2.433 0.002 . 1 . . . A 13 DC H2'' . 11438 1 104 . 1 1 13 13 DC H2' H 1 2.154 0.002 . 1 . . . A 13 DC H2' . 11438 1 105 . 1 1 13 13 DC H3' H 1 4.773 0.003 . 1 . . . A 13 DC H3' . 11438 1 106 . 1 1 13 13 DC H41 H 1 6.904 0.001 . 2 . . . A 13 DC H41 . 11438 1 107 . 1 1 13 13 DC H42 H 1 8.388 0.001 . 2 . . . A 13 DC H42 . 11438 1 108 . 1 1 13 13 DC H5 H 1 5.609 0.005 . 1 . . . A 13 DC H5 . 11438 1 109 . 1 1 13 13 DC H6 H 1 7.530 0.005 . 1 . . . A 13 DC H6 . 11438 1 110 . 1 1 14 14 DC H1' H 1 6.177 0.002 . 1 . . . A 14 DC H1' . 11438 1 111 . 1 1 14 14 DC H2'' H 1 2.211 0.001 . 1 . . . A 14 DC H2'' . 11438 1 112 . 1 1 14 14 DC H2' H 1 2.210 0.001 . 1 . . . A 14 DC H2' . 11438 1 113 . 1 1 14 14 DC H3' H 1 4.517 0.001 . 1 . . . A 14 DC H3' . 11438 1 114 . 1 1 14 14 DC H41 H 1 7.121 0.001 . 2 . . . A 14 DC H41 . 11438 1 115 . 1 1 14 14 DC H42 H 1 8.216 0.000 . 2 . . . A 14 DC H42 . 11438 1 116 . 1 1 14 14 DC H5 H 1 5.701 0.008 . 1 . . . A 14 DC H5 . 11438 1 117 . 1 1 14 14 DC H6 H 1 7.599 0.003 . 1 . . . A 14 DC H6 . 11438 1 118 . 1 1 15 15 DG H1' H 1 5.605 0.006 . 1 . . . B 15 DG H1' . 11438 1 119 . 1 1 15 15 DG H2'' H 1 2.652 0.051 . 1 . . . B 15 DG H2'' . 11438 1 120 . 1 1 15 15 DG H2' H 1 2.495 0.006 . 1 . . . B 15 DG H2' . 11438 1 121 . 1 1 15 15 DG H3' H 1 4.780 0.003 . 1 . . . B 15 DG H3' . 11438 1 122 . 1 1 15 15 DG H8 H 1 7.810 0.001 . 1 . . . B 15 DG H8 . 11438 1 123 . 1 1 16 16 DG H1 H 1 12.764 0.001 . 1 . . . B 16 DG H1 . 11438 1 124 . 1 1 16 16 DG H1' H 1 5.620 0.010 . 1 . . . B 16 DG H1' . 11438 1 125 . 1 1 16 16 DG H2'' H 1 2.771 0.005 . 1 . . . B 16 DG H2'' . 11438 1 126 . 1 1 16 16 DG H2' H 1 2.667 0.004 . 1 . . . B 16 DG H2' . 11438 1 127 . 1 1 16 16 DG H3' H 1 4.988 0.003 . 1 . . . B 16 DG H3' . 11438 1 128 . 1 1 16 16 DG H8 H 1 7.809 0.002 . 1 . . . B 16 DG H8 . 11438 1 129 . 1 1 17 17 DA H1' H 1 6.255 0.003 . 1 . . . B 17 DA H1' . 11438 1 130 . 1 1 17 17 DA H2 H 1 7.806 0.002 . 1 . . . B 17 DA H2 . 11438 1 131 . 1 1 17 17 DA H2'' H 1 2.945 0.006 . 1 . . . B 17 DA H2'' . 11438 1 132 . 1 1 17 17 DA H2' H 1 2.630 0.004 . 1 . . . B 17 DA H2' . 11438 1 133 . 1 1 17 17 DA H3' H 1 5.013 0.003 . 1 . . . B 17 DA H3' . 11438 1 134 . 1 1 17 17 DA H61 H 1 5.962 0.001 . 2 . . . B 17 DA H61 . 11438 1 135 . 1 1 17 17 DA H8 H 1 8.218 0.004 . 1 . . . B 17 DA H8 . 11438 1 136 . 1 1 18 18 DT H1' H 1 5.708 0.003 . 1 . . . B 18 DT H1' . 11438 1 137 . 1 1 18 18 DT H2'' H 1 2.391 0.006 . 1 . . . B 18 DT H2'' . 11438 1 138 . 1 1 18 18 DT H2' H 1 2.020 0.004 . 1 . . . B 18 DT H2' . 11438 1 139 . 1 1 18 18 DT H3 H 1 13.412 0.001 . 1 . . . B 18 DT H3 . 11438 1 140 . 1 1 18 18 DT H3' H 1 4.849 0.005 . 1 . . . B 18 DT H3' . 11438 1 141 . 1 1 18 18 DT H6 H 1 7.072 0.006 . 1 . . . B 18 DT H6 . 11438 1 142 . 1 1 18 18 DT H71 H 1 1.337 0.002 . 2 . . . . 18 THY H7 . 11438 1 143 . 1 1 18 18 DT H72 H 1 1.337 0.002 . 2 . . . . 18 THY H7 . 11438 1 144 . 1 1 18 18 DT H73 H 1 1.337 0.002 . 2 . . . . 18 THY H7 . 11438 1 145 . 1 1 19 19 DG H1 H 1 12.376 0.000 . 1 . . . B 19 DG H1 . 11438 1 146 . 1 1 19 19 DG H1' H 1 5.868 0.004 . 1 . . . B 19 DG H1' . 11438 1 147 . 1 1 19 19 DG H2'' H 1 2.666 0.005 . 1 . . . B 19 DG H2'' . 11438 1 148 . 1 1 19 19 DG H2' H 1 2.548 0.005 . 1 . . . B 19 DG H2' . 11438 1 149 . 1 1 19 19 DG H3' H 1 4.922 0.005 . 1 . . . B 19 DG H3' . 11438 1 150 . 1 1 19 19 DG H8 H 1 7.809 0.005 . 1 . . . B 19 DG H8 . 11438 1 151 . 1 1 20 20 DT H1' H 1 5.708 0.002 . 1 . . . B 20 DT H1' . 11438 1 152 . 1 1 20 20 DT H2'' H 1 2.191 0.005 . 1 . . . B 20 DT H2'' . 11438 1 153 . 1 1 20 20 DT H2' H 1 1.697 0.006 . 1 . . . B 20 DT H2' . 11438 1 154 . 1 1 20 20 DT H3 H 1 13.552 0.003 . 1 . . . B 20 DT H3 . 11438 1 155 . 1 1 20 20 DT H3' H 1 4.809 0.003 . 1 . . . B 20 DT H3' . 11438 1 156 . 1 1 20 20 DT H6 H 1 7.089 0.008 . 1 . . . B 20 DT H6 . 11438 1 157 . 1 1 20 20 DT H71 H 1 1.437 0.003 . 2 . . . . 20 THY H7 . 11438 1 158 . 1 1 20 20 DT H72 H 1 1.437 0.003 . 2 . . . . 20 THY H7 . 11438 1 159 . 1 1 20 20 DT H73 H 1 1.437 0.003 . 2 . . . . 20 THY H7 . 11438 1 160 . 1 1 21 21 DA H1' H 1 5.950 0.001 . 1 . . . B 21 DA H1' . 11438 1 161 . 1 1 21 21 DA H2 H 1 6.963 0.002 . 1 . . . B 21 DA H2 . 11438 1 162 . 1 1 21 21 DA H2'' H 1 2.570 0.005 . 1 . . . B 21 DA H2'' . 11438 1 163 . 1 1 21 21 DA H2' H 1 2.348 0.005 . 1 . . . B 21 DA H2' . 11438 1 164 . 1 1 21 21 DA H3' H 1 5.069 0.003 . 1 . . . B 21 DA H3' . 11438 1 165 . 1 1 21 21 DA H8 H 1 8.190 0.002 . 1 . . . B 21 DA H8 . 11438 1 166 . 1 1 22 22 DA H1' H 1 6.022 0.010 . 1 . . . B 22 DA H1' . 11438 1 167 . 1 1 22 22 DA H2 H 1 7.515 0.003 . 1 . . . B 22 DA H2 . 11438 1 168 . 1 1 22 22 DA H2'' H 1 2.749 0.004 . 1 . . . B 22 DA H2'' . 11438 1 169 . 1 1 22 22 DA H2' H 1 2.589 0.004 . 1 . . . B 22 DA H2' . 11438 1 170 . 1 1 22 22 DA H3' H 1 4.917 0.001 . 1 . . . B 22 DA H3' . 11438 1 171 . 1 1 22 22 DA H8 H 1 8.177 0.003 . 1 . . . B 22 DA H8 . 11438 1 172 . 1 1 23 23 DT H1' H 1 5.511 0.002 . 1 . . . B 23 DT H1' . 11438 1 173 . 1 1 23 23 DT H2'' H 1 2.178 0.005 . 1 . . . B 23 DT H2'' . 11438 1 174 . 1 1 23 23 DT H2' H 1 1.823 0.004 . 1 . . . B 23 DT H2' . 11438 1 175 . 1 1 23 23 DT H3 H 1 13.301 0.002 . 1 . . . B 23 DT H3 . 11438 1 176 . 1 1 23 23 DT H3' H 1 4.747 0.003 . 1 . . . B 23 DT H3' . 11438 1 177 . 1 1 23 23 DT H6 H 1 7.001 0.006 . 1 . . . B 23 DT H6 . 11438 1 178 . 1 1 23 23 DT H71 H 1 1.226 0.003 . 2 . . . . 23 THY H7 . 11438 1 179 . 1 1 23 23 DT H72 H 1 1.226 0.003 . 2 . . . . 23 THY H7 . 11438 1 180 . 1 1 23 23 DT H73 H 1 1.226 0.003 . 2 . . . . 23 THY H7 . 11438 1 181 . 1 1 24 24 DG H1 H 1 12.408 0.001 . 1 . . . B 24 DG H1 . 11438 1 182 . 1 1 24 24 DG H1' H 1 5.310 0.005 . 1 . . . B 24 DG H1' . 11438 1 183 . 1 1 24 24 DG H2'' H 1 2.651 0.004 . 1 . . . B 24 DG H2'' . 11438 1 184 . 1 1 24 24 DG H2' H 1 2.595 0.003 . 1 . . . B 24 DG H2' . 11438 1 185 . 1 1 24 24 DG H3' H 1 4.920 0.004 . 1 . . . B 24 DG H3' . 11438 1 186 . 1 1 24 24 DG H8 H 1 7.796 0.003 . 1 . . . B 24 DG H8 . 11438 1 187 . 1 1 25 25 DA H1' H 1 5.802 0.006 . 1 . . . B 25 DA H1' . 11438 1 188 . 1 1 25 25 DA H2 H 1 7.234 0.002 . 1 . . . B 25 DA H2 . 11438 1 189 . 1 1 25 25 DA H2'' H 1 2.794 0.006 . 1 . . . B 25 DA H2'' . 11438 1 190 . 1 1 25 25 DA H2' H 1 2.625 0.004 . 1 . . . B 25 DA H2' . 11438 1 191 . 1 1 25 25 DA H3' H 1 5.003 0.002 . 1 . . . B 25 DA H3' . 11438 1 192 . 1 1 25 25 DA H61 H 1 5.809 0.003 . 2 . . . B 25 DA H61 . 11438 1 193 . 1 1 25 25 DA H8 H 1 8.115 0.005 . 1 . . . B 25 DA H8 . 11438 1 194 . 1 1 26 26 DA H1' H 1 5.830 0.004 . 1 . . . B 26 DA H1' . 11438 1 195 . 1 1 26 26 DA H2 H 1 7.546 0.003 . 1 . . . B 26 DA H2 . 11438 1 196 . 1 1 26 26 DA H2'' H 1 2.718 0.005 . 1 . . . B 26 DA H2'' . 11438 1 197 . 1 1 26 26 DA H2' H 1 2.485 0.004 . 1 . . . B 26 DA H2' . 11438 1 198 . 1 1 26 26 DA H3' H 1 4.960 0.004 . 1 . . . B 26 DA H3' . 11438 1 199 . 1 1 26 26 DA H61 H 1 5.949 0.000 . 2 . . . B 26 DA H61 . 11438 1 200 . 1 1 26 26 DA H8 H 1 7.984 0.003 . 1 . . . B 26 DA H8 . 11438 1 201 . 1 1 27 27 DG H1 H 1 12.890 0.001 . 1 . . . B 27 DG H1 . 11438 1 202 . 1 1 27 27 DG H1' H 1 5.521 0.004 . 1 . . . B 27 DG H1' . 11438 1 203 . 1 1 27 27 DG H2'' H 1 2.575 0.005 . 1 . . . B 27 DG H2'' . 11438 1 204 . 1 1 27 27 DG H2' H 1 2.413 0.005 . 1 . . . B 27 DG H2' . 11438 1 205 . 1 1 27 27 DG H3' H 1 4.871 0.002 . 1 . . . B 27 DG H3' . 11438 1 206 . 1 1 27 27 DG H8 H 1 7.531 0.003 . 1 . . . B 27 DG H8 . 11438 1 207 . 1 1 28 28 DG H1' H 1 6.059 0.002 . 1 . . . B 28 DG H1' . 11438 1 208 . 1 1 28 28 DG H2'' H 1 2.268 0.002 . 1 . . . B 28 DG H2'' . 11438 1 209 . 1 1 28 28 DG H2' H 1 2.361 0.004 . 1 . . . B 28 DG H2' . 11438 1 210 . 1 1 28 28 DG H3' H 1 4.546 0.002 . 1 . . . B 28 DG H3' . 11438 1 211 . 1 1 28 28 DG H8 H 1 7.610 0.003 . 1 . . . B 28 DG H8 . 11438 1 stop_ save_