data_17787 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17787 _Entry.Title ; Structure of the duplex when (5'S)-8,5'-cyclo-2'-deoxyguanosine is placed opposite dA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-18 _Entry.Accession_date 2011-07-18 _Entry.Last_release_date 2012-06-25 _Entry.Original_release_date 2012-06-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Hai Huang . . . 17787 2 Rajat Das . S. . 17787 3 Ashis Basu . . . 17787 4 Michael Stone . P. . 17787 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17787 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID (5'S)-8,5'-cyclo-2'-deoxyguanosine . 17787 cyclo-dG . 17787 cyclopurine . 17787 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17787 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 164 17787 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 . . 2012-06-25 2011-07-18 original author . 17787 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17786 (5'S)-8,5'-cyclo-2'-deoxyguanosine 17787 BMRB 17788 'gamma-hydroxy-1,N2-propano-2'-deoxyguanosine adduct' 17787 BMRB 17789 (5'S)-8,5'-cyclo-2'-deoxyadenosine 17787 BMRB 17790 '(6S,8R,11S) gamma-hydroxy-1,N2-propano-deoxyguanosine adduct' 17787 BMRB 17791 '(6S,8R,11S) gamma-hydroxy-1,N2-propano-deoxyguanosine adduct' 17787 PDB 2LFY 'BMRB Entry Tracking System' 17787 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17787 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22309170 _Citation.Full_citation . _Citation.Title 'Structures of (5'S)-8,5'-Cyclo-2'-deoxyguanosine Mismatched with dA or dT' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 2 _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 478 _Citation.Page_last 490 _Citation.Year 2012 _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 Hai Huang . . . 17787 1 2 Rajat Das . S. . 17787 1 3 Ashis Basu . . . 17787 1 4 Michael Stone . P. . 17787 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17787 _Assembly.ID 1 _Assembly.Name (5'S)-8,5'-cyclo-2'-deoxyguanosine _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 (5'-D(P*TP*GP*CP*TP*GP*TP*TP*TP*G)-3')' 1 $DNA_(5'-D(P*TP*GP*CP*TP*GP*TP*TP*TP*G)-3') A . yes native no no . . . 17787 1 2 'DNA (5'-D(P*CP*AP*AP*AP*CP*AP*AP*GP*CP*A)-3')' 2 $DNA_(5'-D(P*CP*AP*AP*AP*CP*AP*AP*GP*CP*A)-3') B . yes native no no . . . 17787 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(P*TP*GP*CP*TP*GP*TP*TP*TP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(P*TP*GP*CP*TP*GP*TP*TP*TP*G)-3') _Entity.Entry_ID 17787 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(P*TP*GP*CP*TP*GP*TP*TP*TP*G)-3')_ _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 GTGCGTGTTTGT _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 2752.830 _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 . 17787 1 2 . DT . 17787 1 3 . DG . 17787 1 4 . DC . 17787 1 5 . DG . 17787 1 6 . DT . 17787 1 7 . DG . 17787 1 8 . DT . 17787 1 9 . DT . 17787 1 10 . DT . 17787 1 11 . DG . 17787 1 12 . DT . 17787 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 17787 1 . DT 2 2 17787 1 . DG 3 3 17787 1 . DC 4 4 17787 1 . DG 5 5 17787 1 . DT 6 6 17787 1 . DG 7 7 17787 1 . DT 8 8 17787 1 . DT 9 9 17787 1 . DT 10 10 17787 1 . DG 11 11 17787 1 . DT 12 12 17787 1 stop_ save_ save_DNA_(5'-D(P*CP*AP*AP*AP*CP*AP*AP*GP*CP*A)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(P*CP*AP*AP*AP*CP*AP*AP*GP*CP*A)-3') _Entity.Entry_ID 17787 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(P*CP*AP*AP*AP*CP*AP*AP*GP*CP*A)-3')_ _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 ACAAACAAGCAC _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 present _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3031.057 _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 . DA . 17787 2 2 . DC . 17787 2 3 . DA . 17787 2 4 . DA . 17787 2 5 . DA . 17787 2 6 . DC . 17787 2 7 . DA . 17787 2 8 . DA . 17787 2 9 . DG . 17787 2 10 . DC . 17787 2 11 . DA . 17787 2 12 . DC . 17787 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 . DA 1 1 17787 2 . DC 2 2 17787 2 . DA 3 3 17787 2 . DA 4 4 17787 2 . DA 5 5 17787 2 . DC 6 6 17787 2 . DA 7 7 17787 2 . DA 8 8 17787 2 . DG 9 9 17787 2 . DC 10 10 17787 2 . DA 11 11 17787 2 . DC 12 12 17787 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 17787 _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 $DNA_(5'-D(P*TP*GP*CP*TP*GP*TP*TP*TP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17787 1 2 2 $DNA_(5'-D(P*CP*AP*AP*AP*CP*AP*AP*GP*CP*A)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17787 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 17787 _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 $DNA_(5'-D(P*TP*GP*CP*TP*GP*TP*TP*TP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17787 1 2 2 $DNA_(5'-D(P*CP*AP*AP*AP*CP*AP*AP*GP*CP*A)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17787 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17787 _Sample.ID 1 _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 'DNA (5'-D(*GP*TP*GP*CP*TP*GP*TP*TP*TP*GP*T)-3')' 'natural abundance' . . 1 $DNA_(5'-D(P*TP*GP*CP*TP*GP*TP*TP*TP*G)-3') . . 1.0 . . mM . . . . 17787 1 2 'DNA (5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3')' 'natural abundance' . . 2 $DNA_(5'-D(P*CP*AP*AP*AP*CP*AP*AP*GP*CP*A)-3') . . 1.0 . . mM . . . . 17787 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17787 1 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 17787 _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 17787 1 pH 7.0 . pH 17787 1 pressure 1 . atm 17787 1 temperature 298 . K 17787 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17787 _Software.ID 1 _Software.Name AMBER _Software.Version 10 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17787 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17787 1 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 17787 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 17787 _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 Bruker Avance . 800 . . . 17787 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 17787 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17787 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17787 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 17787 _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 4.773 internal direct 1.000000000 . . . . . . . . . 17787 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 17787 _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 0.003 _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' . . . 17787 1 2 '2D 1H-1H COSY' . . . 17787 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 DG H1' H 1 6.030 .003 . . . . . . 1 DG5 H1' . 17787 1 2 . 1 1 1 1 DG H2' H 1 2.684 .003 . . . . . . 1 DG5 H2' . 17787 1 3 . 1 1 1 1 DG H2'' H 1 2.829 .003 . 2 . . . . 1 DG5 H2'' . 17787 1 4 . 1 1 1 1 DG H3' H 1 4.838 .003 . . . . . . 1 DG5 H3' . 17787 1 5 . 1 1 1 1 DG H4' H 1 4.254 .003 . . . . . . 1 DG5 H4' . 17787 1 6 . 1 1 1 1 DG H8 H 1 7.983 .003 . 1 . . . . 1 DG5 H8 . 17787 1 7 . 1 1 2 2 DT H1' H 1 5.981 .003 . . . . . . 2 DT H1' . 17787 1 8 . 1 1 2 2 DT H2' H 1 2.202 .003 . . . . . . 2 DT H2' . 17787 1 9 . 1 1 2 2 DT H2'' H 1 2.570 .003 . 2 . . . . 2 DT H2'' . 17787 1 10 . 1 1 2 2 DT H3' H 1 4.941 .003 . . . . . . 2 DT H3' . 17787 1 11 . 1 1 2 2 DT H4' H 1 4.278 .003 . . . . . . 2 DT H4' . 17787 1 12 . 1 1 2 2 DT H6 H 1 7.394 .003 . 1 . . . . 2 DT H6 . 17787 1 13 . 1 1 2 2 DT H71 H 1 1.391 .003 . 1 . . . . 2 DT H7 . 17787 1 14 . 1 1 2 2 DT H72 H 1 1.391 .003 . 1 . . . . 2 DT H7 . 17787 1 15 . 1 1 2 2 DT H73 H 1 1.391 .003 . 1 . . . . 2 DT H7 . 17787 1 16 . 1 1 3 3 DG H1' H 1 5.903 .003 . . . . . . 3 DG H1' . 17787 1 17 . 1 1 3 3 DG H2' H 1 2.589 .003 . . . . . . 3 DG H2' . 17787 1 18 . 1 1 3 3 DG H2'' H 1 2.750 .003 . 2 . . . . 3 DG H2'' . 17787 1 19 . 1 1 3 3 DG H3' H 1 5.002 .003 . . . . . . 3 DG H3' . 17787 1 20 . 1 1 3 3 DG H4' H 1 4.378 .003 . . . . . . 3 DG H4' . 17787 1 21 . 1 1 3 3 DG H8 H 1 7.875 .003 . 1 . . . . 3 DG H8 . 17787 1 22 . 1 1 4 4 DC H1' H 1 5.930 .003 . . . . . . 4 DC H1' . 17787 1 23 . 1 1 4 4 DC H2' H 1 2.218 .003 . . . . . . 4 DC H2' . 17787 1 24 . 1 1 4 4 DC H2'' H 1 3.133 .003 . 2 . . . . 4 DC H2'' . 17787 1 25 . 1 1 4 4 DC H3' H 1 4.984 .003 . . . . . . 4 DC H3' . 17787 1 26 . 1 1 4 4 DC H4' H 1 4.357 .003 . . . . . . 4 DC H4' . 17787 1 27 . 1 1 4 4 DC H5 H 1 5.436 .003 . 1 . . . . 4 DC H5 . 17787 1 28 . 1 1 4 4 DC H6 H 1 7.501 .003 . 1 . . . . 4 DC H6 . 17787 1 29 . 1 1 5 5 DG H1' H 1 6.115 .003 . . . . . . 5 CDG H1' . 17787 1 30 . 1 1 5 5 DG H2' H 1 2.240 .003 . . . . . . 5 CDG H2' . 17787 1 31 . 1 1 5 5 DG H2'' H 1 2.306 .003 . . . . . . 5 CDG H2'' . 17787 1 32 . 1 1 5 5 DG H3' H 1 5.019 .003 . . . . . . 5 CDG H3' . 17787 1 33 . 1 1 5 5 DG H4' H 1 5.136 .003 . . . . . . 5 CDG H4' . 17787 1 34 . 1 1 5 5 DG H5' H 1 5.503 .003 . . . . . . 5 CDG H5' . 17787 1 35 . 1 1 6 6 DT H1' H 1 5.881 .003 . . . . . . 6 DT H1' . 17787 1 36 . 1 1 6 6 DT H2' H 1 2.254 .003 . . . . . . 6 DT H2' . 17787 1 37 . 1 1 6 6 DT H2'' H 1 2.505 .003 . 2 . . . . 6 DT H2'' . 17787 1 38 . 1 1 6 6 DT H3' H 1 4.864 .003 . . . . . . 6 DT H3' . 17787 1 39 . 1 1 6 6 DT H4' H 1 4.296 .003 . . . . . . 6 DT H4' . 17787 1 40 . 1 1 6 6 DT H6 H 1 7.559 .003 . 1 . . . . 6 DT H6 . 17787 1 41 . 1 1 6 6 DT H71 H 1 1.659 .003 . 1 . . . . 6 DT H7 . 17787 1 42 . 1 1 6 6 DT H72 H 1 1.659 .003 . 1 . . . . 6 DT H7 . 17787 1 43 . 1 1 6 6 DT H73 H 1 1.659 .003 . 1 . . . . 6 DT H7 . 17787 1 44 . 1 1 7 7 DG H1' H 1 6.057 .003 . . . . . . 7 DG H1' . 17787 1 45 . 1 1 7 7 DG H2' H 1 2.675 .003 . . . . . . 7 DG H2' . 17787 1 46 . 1 1 7 7 DG H2'' H 1 2.863 .003 . 2 . . . . 7 DG H2'' . 17787 1 47 . 1 1 7 7 DG H3' H 1 4.975 .003 . . . . . . 7 DG H3' . 17787 1 48 . 1 1 7 7 DG H4' H 1 4.423 .003 . . . . . . 7 DG H4' . 17787 1 49 . 1 1 7 7 DG H8 H 1 7.947 .003 . 1 . . . . 7 DG H8 . 17787 1 50 . 1 1 8 8 DT H1' H 1 6.083 .003 . . . . . . 8 DT H1' . 17787 1 51 . 1 1 8 8 DT H2' H 1 2.195 .003 . . . . . . 8 DT H2' . 17787 1 52 . 1 1 8 8 DT H2'' H 1 2.616 .003 . 2 . . . . 8 DT H2'' . 17787 1 53 . 1 1 8 8 DT H3' H 1 4.900 .003 . . . . . . 8 DT H3' . 17787 1 54 . 1 1 8 8 DT H4' H 1 4.284 .003 . . . . . . 8 DT H4' . 17787 1 55 . 1 1 8 8 DT H6 H 1 7.324 .003 . 1 . . . . 8 DT H6 . 17787 1 56 . 1 1 8 8 DT H71 H 1 1.361 .003 . 1 . . . . 8 DT H7 . 17787 1 57 . 1 1 8 8 DT H72 H 1 1.361 .003 . 1 . . . . 8 DT H7 . 17787 1 58 . 1 1 8 8 DT H73 H 1 1.361 .003 . 1 . . . . 8 DT H7 . 17787 1 59 . 1 1 9 9 DT H1' H 1 6.134 .003 . . . . . . 9 DT H1' . 17787 1 60 . 1 1 9 9 DT H2' H 1 2.181 .003 . . . . . . 9 DT H2' . 17787 1 61 . 1 1 9 9 DT H2'' H 1 2.617 .003 . 2 . . . . 9 DT H2'' . 17787 1 62 . 1 1 9 9 DT H3' H 1 4.903 .003 . . . . . . 9 DT H3' . 17787 1 63 . 1 1 9 9 DT H4' H 1 4.188 .003 . . . . . . 9 DT H4' . 17787 1 64 . 1 1 9 9 DT H6 H 1 7.494 .003 . 1 . . . . 9 DT H6 . 17787 1 65 . 1 1 9 9 DT H71 H 1 1.635 .003 . 1 . . . . 9 DT H7 . 17787 1 66 . 1 1 9 9 DT H72 H 1 1.635 .003 . 1 . . . . 9 DT H7 . 17787 1 67 . 1 1 9 9 DT H73 H 1 1.635 .003 . 1 . . . . 9 DT H7 . 17787 1 68 . 1 1 10 10 DT H1' H 1 5.842 .003 . . . . . . 10 DT H1' . 17787 1 69 . 1 1 10 10 DT H2' H 1 2.020 .003 . . . . . . 10 DT H2' . 17787 1 70 . 1 1 10 10 DT H2'' H 1 2.403 .003 . 2 . . . . 10 DT H2'' . 17787 1 71 . 1 1 10 10 DT H3' H 1 4.910 .003 . . . . . . 10 DT H3' . 17787 1 72 . 1 1 10 10 DT H4' H 1 4.138 .003 . . . . . . 10 DT H4' . 17787 1 73 . 1 1 10 10 DT H6 H 1 7.339 .003 . 1 . . . . 10 DT H6 . 17787 1 74 . 1 1 10 10 DT H71 H 1 1.733 .003 . 1 . . . . 10 DT H7 . 17787 1 75 . 1 1 10 10 DT H72 H 1 1.733 .003 . 1 . . . . 10 DT H7 . 17787 1 76 . 1 1 10 10 DT H73 H 1 1.733 .003 . 1 . . . . 10 DT H7 . 17787 1 77 . 1 1 11 11 DG H1' H 1 6.075 .003 . . . . . . 11 DG H1' . 17787 1 78 . 1 1 11 11 DG H2' H 1 2.733 .003 . . . . . . 11 DG H2' . 17787 1 79 . 1 1 11 11 DG H3' H 1 5.016 .003 . . . . . . 11 DG H3' . 17787 1 80 . 1 1 11 11 DG H4' H 1 4.425 .003 . . . . . . 11 DG H4' . 17787 1 81 . 1 1 11 11 DG H8 H 1 8.001 .003 . 1 . . . . 11 DG H8 . 17787 1 82 . 1 1 12 12 DT H1' H 1 6.264 .003 . . . . . . 12 DT3 H1' . 17787 1 83 . 1 1 12 12 DT H2' H 1 2.264 .003 . . . . . . 12 DT3 H2' . 17787 1 84 . 1 1 12 12 DT H3' H 1 4.564 .003 . . . . . . 12 DT3 H3' . 17787 1 85 . 1 1 12 12 DT H4' H 1 4.104 .003 . . . . . . 12 DT3 H4' . 17787 1 86 . 1 1 12 12 DT H6 H 1 7.431 .003 . 1 . . . . 12 DT3 H6 . 17787 1 87 . 1 1 12 12 DT H71 H 1 1.625 .003 . 1 . . . . 12 DT3 H7 . 17787 1 88 . 1 1 12 12 DT H72 H 1 1.625 .003 . 1 . . . . 12 DT3 H7 . 17787 1 89 . 1 1 12 12 DT H73 H 1 1.625 .003 . 1 . . . . 12 DT3 H7 . 17787 1 90 . 2 2 1 1 DA H1' H 1 6.199 .003 . . . . . B 13 DA H1' . 17787 1 91 . 2 2 1 1 DA H2' H 1 2.625 .003 . . . . . B 13 DA H2' . 17787 1 92 . 2 2 1 1 DA H2'' H 1 2.787 .003 . 2 . . . B 13 DA H2'' . 17787 1 93 . 2 2 1 1 DA H3' H 1 4.851 .003 . . . . . B 13 DA H3' . 17787 1 94 . 2 2 1 1 DA H4' H 1 4.255 .003 . . . . . B 13 DA H4' . 17787 1 95 . 2 2 1 1 DA H8 H 1 8.218 .003 . 1 . . . B 13 DA H8 . 17787 1 96 . 2 2 2 2 DC H1' H 1 5.146 .003 . . . . . B 14 DC H1' . 17787 1 97 . 2 2 2 2 DC H2' H 1 2.036 .003 . . . . . B 14 DC H2' . 17787 1 98 . 2 2 2 2 DC H2'' H 1 2.255 .003 . 2 . . . B 14 DC H2'' . 17787 1 99 . 2 2 2 2 DC H3' H 1 4.806 .003 . . . . . B 14 DC H3' . 17787 1 100 . 2 2 2 2 DC H4' H 1 4.104 .003 . . . . . B 14 DC H4' . 17787 1 101 . 2 2 2 2 DC H5 H 1 5.477 .003 . 1 . . . B 14 DC H5 . 17787 1 102 . 2 2 2 2 DC H6 H 1 7.423 .003 . 1 . . . B 14 DC H6 . 17787 1 103 . 2 2 3 3 DA H1' H 1 5.789 .003 . . . . . B 15 DA H1' . 17787 1 104 . 2 2 3 3 DA H2' H 1 2.767 .003 . . . . . B 15 DA H2' . 17787 1 105 . 2 2 3 3 DA H2'' H 1 2.870 .003 . 2 . . . B 15 DA H2'' . 17787 1 106 . 2 2 3 3 DA H3' H 1 5.065 .003 . . . . . B 15 DA H3' . 17787 1 107 . 2 2 3 3 DA H4' H 1 4.388 .003 . . . . . B 15 DA H4' . 17787 1 108 . 2 2 3 3 DA H8 H 1 8.237 .003 . 1 . . . B 15 DA H8 . 17787 1 109 . 2 2 4 4 DA H1' H 1 5.891 .003 . . . . . B 16 DA H1' . 17787 1 110 . 2 2 4 4 DA H2' H 1 2.669 .003 . . . . . B 16 DA H2' . 17787 1 111 . 2 2 4 4 DA H2'' H 1 2.864 .003 . 2 . . . B 16 DA H2'' . 17787 1 112 . 2 2 4 4 DA H3' H 1 5.071 .003 . . . . . B 16 DA H3' . 17787 1 113 . 2 2 4 4 DA H4' H 1 4.460 .003 . . . . . B 16 DA H4' . 17787 1 114 . 2 2 4 4 DA H8 H 1 8.146 .003 . 1 . . . B 16 DA H8 . 17787 1 115 . 2 2 5 5 DA H1' H 1 6.025 .003 . . . . . B 17 DA H1' . 17787 1 116 . 2 2 5 5 DA H2' H 1 2.507 .003 . . . . . B 17 DA H2' . 17787 1 117 . 2 2 5 5 DA H2'' H 1 2.788 .003 . 2 . . . B 17 DA H2'' . 17787 1 118 . 2 2 5 5 DA H3' H 1 4.982 .003 . . . . . B 17 DA H3' . 17787 1 119 . 2 2 5 5 DA H4' H 1 4.428 .003 . . . . . B 17 DA H4' . 17787 1 120 . 2 2 5 5 DA H8 H 1 8.041 .003 . 1 . . . B 17 DA H8 . 17787 1 121 . 2 2 6 6 DC H1' H 1 5.470 .003 . . . . . B 18 DC H1' . 17787 1 122 . 2 2 6 6 DC H2' H 1 1.644 .003 . . . . . B 18 DC H2' . 17787 1 123 . 2 2 6 6 DC H2'' H 1 2.172 .003 . 2 . . . B 18 DC H2'' . 17787 1 124 . 2 2 6 6 DC H3' H 1 4.711 .003 . . . . . B 18 DC H3' . 17787 1 125 . 2 2 6 6 DC H4' H 1 4.072 .003 . . . . . B 18 DC H4' . 17787 1 126 . 2 2 6 6 DC H5 H 1 5.136 .003 . 1 . . . B 18 DC H5 . 17787 1 127 . 2 2 6 6 DC H6 H 1 7.060 .003 . 1 . . . B 18 DC H6 . 17787 1 128 . 2 2 7 7 DA H1' H 1 5.905 .003 . . . . . B 19 DA H1' . 17787 1 129 . 2 2 7 7 DA H2' H 1 2.364 .003 . . . . . B 19 DA H2' . 17787 1 130 . 2 2 7 7 DA H2'' H 1 2.604 .003 . 2 . . . B 19 DA H2'' . 17787 1 131 . 2 2 7 7 DA H3' H 1 4.916 .003 . . . . . B 19 DA H3' . 17787 1 132 . 2 2 7 7 DA H4' H 1 4.268 .003 . . . . . B 19 DA H4' . 17787 1 133 . 2 2 7 7 DA H8 H 1 7.814 .003 . 1 . . . B 19 DA H8 . 17787 1 134 . 2 2 8 8 DA H1' H 1 5.826 .003 . . . . . B 20 DA H1' . 17787 1 135 . 2 2 8 8 DA H2' H 1 2.312 .003 . . . . . B 20 DA H2' . 17787 1 136 . 2 2 8 8 DA H2'' H 1 2.417 .003 . 2 . . . B 20 DA H2'' . 17787 1 137 . 2 2 8 8 DA H3' H 1 4.919 .003 . . . . . B 20 DA H3' . 17787 1 138 . 2 2 8 8 DA H4' H 1 4.236 .003 . . . . . B 20 DA H4' . 17787 1 139 . 2 2 8 8 DA H8 H 1 7.751 .003 . 1 . . . B 20 DA H8 . 17787 1 140 . 2 2 9 9 DG H1' H 1 5.831 .003 . . . . . B 21 DG H1' . 17787 1 141 . 2 2 9 9 DG H2' H 1 2.606 .003 . . . . . B 21 DG H2' . 17787 1 142 . 2 2 9 9 DG H2'' H 1 2.721 .003 . 2 . . . B 21 DG H2'' . 17787 1 143 . 2 2 9 9 DG H3' H 1 4.921 .003 . . . . . B 21 DG H3' . 17787 1 144 . 2 2 9 9 DG H4' H 1 4.373 .003 . . . . . B 21 DG H4' . 17787 1 145 . 2 2 9 9 DG H8 H 1 7.825 .003 . 1 . . . B 21 DG H8 . 17787 1 146 . 2 2 10 10 DC H1' H 1 5.623 .003 . . . . . B 22 DC H1' . 17787 1 147 . 2 2 10 10 DC H2' H 1 2.083 .003 . . . . . B 22 DC H2' . 17787 1 148 . 2 2 10 10 DC H2'' H 1 2.406 .003 . 2 . . . B 22 DC H2'' . 17787 1 149 . 2 2 10 10 DC H3' H 1 4.814 .003 . . . . . B 22 DC H3' . 17787 1 150 . 2 2 10 10 DC H4' H 1 4.196 .003 . . . . . B 22 DC H4' . 17787 1 151 . 2 2 10 10 DC H5 H 1 5.333 .003 . 1 . . . B 22 DC H5 . 17787 1 152 . 2 2 10 10 DC H6 H 1 7.360 .003 . 1 . . . B 22 DC H6 . 17787 1 153 . 2 2 11 11 DA H1' H 1 6.282 .003 . . . . . B 23 DA H1' . 17787 1 154 . 2 2 11 11 DA H2' H 1 2.690 .003 . . . . . B 23 DA H2' . 17787 1 155 . 2 2 11 11 DA H2'' H 1 2.905 .003 . 2 . . . B 23 DA H2'' . 17787 1 156 . 2 2 11 11 DA H3' H 1 5.023 .003 . . . . . B 23 DA H3' . 17787 1 157 . 2 2 11 11 DA H4' H 1 4.406 .003 . . . . . B 23 DA H4' . 17787 1 158 . 2 2 11 11 DA H8 H 1 8.275 .003 . 1 . . . B 23 DA H8 . 17787 1 159 . 2 2 12 12 DC H1' H 1 6.105 .003 . . . . . B 24 DC H1' . 17787 1 160 . 2 2 12 12 DC H2' H 1 2.133 .003 . . . . . B 24 DC H2' . 17787 1 161 . 2 2 12 12 DC H3' H 1 4.500 .003 . . . . . B 24 DC H3' . 17787 1 162 . 2 2 12 12 DC H4' H 1 4.037 .003 . . . . . B 24 DC H4' . 17787 1 163 . 2 2 12 12 DC H5 H 1 5.387 .003 . 1 . . . B 24 DC H5 . 17787 1 164 . 2 2 12 12 DC H6 H 1 7.386 .003 . 1 . . . B 24 DC H6 . 17787 1 stop_ save_