data_19745 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19745 _Entry.Title ; Solution NMR structure of a mismatch DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-21 _Entry.Accession_date 2014-01-21 _Entry.Last_release_date 2014-03-03 _Entry.Original_release_date 2014-03-03 _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 Anirban Ghosh . . . 19745 2 Rajiv Kar . Kumar . 19745 3 Anirban Bhunia . . . 19745 4 Subhrangsu Chatterjee . . . 19745 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' . 19745 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'G:G mismatch' . 19745 'mismatch DNA' . 19745 'solution structure' . 19745 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19745 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 212 19745 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 . . 2014-03-03 2014-01-21 original author . 19745 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MJX 'BMRB Entry Tracking System' 19745 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19745 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR structure of mismatch DNA' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Anirban Ghosh . . . 19745 1 2 Rajiv Kar . Kumar . 19745 1 3 Subhrangsu Chatterjee . . . 19745 1 4 Anirban Bhunia . . . 19745 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19745 _Assembly.ID 1 _Assembly.Name 'DNA (28-MER)' _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 (28-MER), 1' 1 $DNA_(28-MER)_1 A . yes native no no . . . 19745 1 2 'DNA (28-MER), 2' 2 $DNA_(28-MER)_2 A . yes native no no . . . 19745 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(28-MER)_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_(28-MER)_1 _Entity.Entry_ID 19745 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(28-MER)_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCGCATGCTACGCG _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 14 _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 8608.586 _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 . 19745 1 2 . DC . 19745 1 3 . DG . 19745 1 4 . DC . 19745 1 5 . DA . 19745 1 6 . DT . 19745 1 7 . DG . 19745 1 8 . DC . 19745 1 9 . DT . 19745 1 10 . DA . 19745 1 11 . DC . 19745 1 12 . DG . 19745 1 13 . DC . 19745 1 14 . DG . 19745 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 19745 1 . DC 2 2 19745 1 . DG 3 3 19745 1 . DC 4 4 19745 1 . DA 5 5 19745 1 . DT 6 6 19745 1 . DG 7 7 19745 1 . DC 8 8 19745 1 . DT 9 9 19745 1 . DA 10 10 19745 1 . DC 11 11 19745 1 . DG 12 12 19745 1 . DC 13 13 19745 1 . DG 14 14 19745 1 stop_ save_ save_DNA_(28-MER)_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_(28-MER)_2 _Entity.Entry_ID 19745 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(28-MER)_2 _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 CGCGTACGATGCGC _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 14 _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 8608.586 _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 . 19745 2 2 . DG . 19745 2 3 . DC . 19745 2 4 . DG . 19745 2 5 . DT . 19745 2 6 . DA . 19745 2 7 . DC . 19745 2 8 . DG . 19745 2 9 . DA . 19745 2 10 . DT . 19745 2 11 . DG . 19745 2 12 . DC . 19745 2 13 . DG . 19745 2 14 . DC . 19745 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 . DC 1 1 19745 2 . DG 2 2 19745 2 . DC 3 3 19745 2 . DG 4 4 19745 2 . DT 5 5 19745 2 . DA 6 6 19745 2 . DC 7 7 19745 2 . DG 8 8 19745 2 . DA 9 9 19745 2 . DT 10 10 19745 2 . DG 11 11 19745 2 . DC 12 12 19745 2 . DG 13 13 19745 2 . DC 14 14 19745 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 19745 _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_(28-MER)_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19745 1 2 2 $DNA_(28-MER)_2 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19745 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 19745 _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_(28-MER)_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19745 1 2 2 $DNA_(28-MER)_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19745 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19745 _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 'DNA (28-MER) 1' 'natural abundance' . . 1 $DNA_(28-MER)_1 . . 1 . . mM . . . . 19745 1 2 D2O 'natural abundance' . . . . . . 90 . . % . . . . 19745 1 3 H2O 'natural abundance' . . . . . . 10 . . % . . . . 19745 1 4 'DNA (28-MER) 2' 'natural abundance' . . 2 $DNA_(28-MER)_2 . . 1 . . mM . . . . 19745 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 19745 _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 7.2 . pH 19745 1 pressure 1 . atm 19745 1 temperature 298 . K 19745 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19745 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19745 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19745 1 refinement 19745 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 19745 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19745 _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 DRX . 500 . . . 19745 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 19745 _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 . . . . . . . . . . . . . . . . 19745 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 19745 _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 internal direct 1 . . . . . . . . . 19745 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 19745 _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' . . . 19745 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 6.24 0.003 . 1 . . . A 1 DG H1' . 19745 1 2 . 1 1 1 1 DG H2' H 1 2.48 0.003 . 2 . . . A 1 DG H2' . 19745 1 3 . 1 1 1 1 DG H2'' H 1 2.62 0.003 . 2 . . . A 1 DG H2'' . 19745 1 4 . 1 1 1 1 DG H3' H 1 4.86 0.003 . 1 . . . A 1 DG H3' . 19745 1 5 . 1 1 1 1 DG H4' H 1 4.30 0.003 . 1 . . . A 1 DG H4' . 19745 1 6 . 1 1 1 1 DG H8 H 1 7.78 0.005 . 1 . . . A 1 DG H8 . 19745 1 7 . 1 1 2 2 DC H1' H 1 5.8 0.004 . 1 . . . A 2 DC H1' . 19745 1 8 . 1 1 2 2 DC H2' H 1 2.45 0.004 . 2 . . . A 2 DC H2' . 19745 1 9 . 1 1 2 2 DC H2'' H 1 3.31 0.004 . 2 . . . A 2 DC H2'' . 19745 1 10 . 1 1 2 2 DC H3' H 1 4.86 0.004 . 1 . . . A 2 DC H3' . 19745 1 11 . 1 1 2 2 DC H4' H 1 4.18 0.004 . 1 . . . A 2 DC H4' . 19745 1 12 . 1 1 2 2 DC H5 H 1 5.30 0.002 . 1 . . . A 2 DC H5 . 19745 1 13 . 1 1 2 2 DC H6 H 1 7.33 0.004 . 1 . . . A 2 DC H6 . 19745 1 14 . 1 1 2 2 DC H41 H 1 6.60 0.002 . 2 . . . A 2 DC H41 . 19745 1 15 . 1 1 2 2 DC H42 H 1 8.46 0.003 . 2 . . . A 2 DC H42 . 19745 1 16 . 1 1 3 3 DG H1 H 1 13.01 0.003 . 1 . . . A 3 DG H1 . 19745 1 17 . 1 1 3 3 DG H1' H 1 6.02 0.002 . 1 . . . A 3 DG H1' . 19745 1 18 . 1 1 3 3 DG H2' H 1 2.68 0.002 . 2 . . . A 3 DG H2' . 19745 1 19 . 1 1 3 3 DG H2'' H 1 2.75 0.002 . 2 . . . A 3 DG H2'' . 19745 1 20 . 1 1 3 3 DG H3' H 1 4.94 0.002 . 1 . . . A 3 DG H3' . 19745 1 21 . 1 1 3 3 DG H4' H 1 4.31 0.002 . 1 . . . A 3 DG H4' . 19745 1 22 . 1 1 3 3 DG H8 H 1 7.98 0.004 . 1 . . . A 3 DG H8 . 19745 1 23 . 1 1 4 4 DC H1' H 1 5.57 0.006 . 1 . . . A 4 DC H1' . 19745 1 24 . 1 1 4 4 DC H2' H 1 1.98 0.006 . 2 . . . A 4 DC H2' . 19745 1 25 . 1 1 4 4 DC H2'' H 1 2.20 0.006 . 2 . . . A 4 DC H2'' . 19745 1 26 . 1 1 4 4 DC H3' H 1 4.78 0.006 . 1 . . . A 4 DC H3' . 19745 1 27 . 1 1 4 4 DC H4' H 1 4.20 0.006 . 1 . . . A 4 DC H4' . 19745 1 28 . 1 1 4 4 DC H5 H 1 5.38 0.005 . 1 . . . A 4 DC H5 . 19745 1 29 . 1 1 4 4 DC H6 H 1 7.41 0.003 . 1 . . . A 4 DC H6 . 19745 1 30 . 1 1 4 4 DC H41 H 1 6.41 0.002 . 2 . . . A 4 DC H41 . 19745 1 31 . 1 1 4 4 DC H42 H 1 8.28 0.004 . 2 . . . A 4 DC H42 . 19745 1 32 . 1 1 5 5 DA H1' H 1 6.18 0.003 . 1 . . . A 5 DA H1' . 19745 1 33 . 1 1 5 5 DA H2' H 1 2.66 0.005 . 2 . . . A 5 DA H2' . 19745 1 34 . 1 1 5 5 DA H2'' H 1 2.99 0.002 . 2 . . . A 5 DA H2'' . 19745 1 35 . 1 1 5 5 DA H3' H 1 5.01 0.006 . 1 . . . A 5 DA H3' . 19745 1 36 . 1 1 5 5 DA H4' H 1 4.41 0.005 . 1 . . . A 5 DA H4' . 19745 1 37 . 1 1 5 5 DA H8 H 1 8.18 0.004 . 1 . . . A 5 DA H8 . 19745 1 38 . 1 1 5 5 DA H62 H 1 7.70 0.002 . 2 . . . A 5 DA H62 . 19745 1 39 . 1 1 6 6 DT H1' H 1 5.86 0.005 . 1 . . . A 6 DT H1' . 19745 1 40 . 1 1 6 6 DT H2' H 1 1.96 0.002 . 2 . . . A 6 DT H2' . 19745 1 41 . 1 1 6 6 DT H2'' H 1 2.32 0.004 . 2 . . . A 6 DT H2'' . 19745 1 42 . 1 1 6 6 DT H3' H 1 4.72 0.006 . 1 . . . A 6 DT H3' . 19745 1 43 . 1 1 6 6 DT H4' H 1 4.24 0.008 . 1 . . . A 6 DT H4' . 19745 1 44 . 1 1 6 6 DT H6 H 1 7.12 0.006 . 1 . . . A 6 DT H6 . 19745 1 45 . 1 1 6 6 DT H71 H 1 1.34 0.007 . 1 . . . A 6 DT H71 . 19745 1 46 . 1 1 6 6 DT H72 H 1 1.34 0.007 . 1 . . . A 6 DT H72 . 19745 1 47 . 1 1 6 6 DT H73 H 1 1.34 0.007 . 1 . . . A 6 DT H73 . 19745 1 48 . 1 1 7 7 DG H1' H 1 5.70 0.004 . 1 . . . A 7 DG H1' . 19745 1 49 . 1 1 7 7 DG H2' H 1 2.52 0.002 . 2 . . . A 7 DG H2' . 19745 1 50 . 1 1 7 7 DG H2'' H 1 2.71 0.004 . 2 . . . A 7 DG H2'' . 19745 1 51 . 1 1 7 7 DG H3' H 1 5.12 0.003 . 1 . . . A 7 DG H3' . 19745 1 52 . 1 1 7 7 DG H4' H 1 4.31 0.004 . 1 . . . A 7 DG H4' . 19745 1 53 . 1 1 7 7 DG H8 H 1 7.88 0.006 . 1 . . . A 7 DG H8 . 19745 1 54 . 1 1 8 8 DC H1' H 1 5.68 0.006 . 1 . . . A 8 DC H1' . 19745 1 55 . 1 1 8 8 DC H2' H 1 1.84 0.004 . 2 . . . A 8 DC H2' . 19745 1 56 . 1 1 8 8 DC H2'' H 1 2.30 0.005 . 2 . . . A 8 DC H2'' . 19745 1 57 . 1 1 8 8 DC H3' H 1 4.75 0.004 . 1 . . . A 8 DC H3' . 19745 1 58 . 1 1 8 8 DC H4' H 1 4.28 0.005 . 1 . . . A 8 DC H4' . 19745 1 59 . 1 1 8 8 DC H5 H 1 5.38 0.004 . 1 . . . A 8 DC H5 . 19745 1 60 . 1 1 8 8 DC H6 H 1 7.40 0.007 . 1 . . . A 8 DC H6 . 19745 1 61 . 1 1 9 9 DT H1' H 1 5.61 0.02 . 1 . . . A 9 DT H1' . 19745 1 62 . 1 1 9 9 DT H2' H 1 1.84 0.03 . 2 . . . A 9 DT H2' . 19745 1 63 . 1 1 9 9 DT H2'' H 1 2.92 0.04 . 2 . . . A 9 DT H2'' . 19745 1 64 . 1 1 9 9 DT H3' H 1 5.12 0.05 . 1 . . . A 9 DT H3' . 19745 1 65 . 1 1 9 9 DT H4' H 1 4.25 0.07 . 1 . . . A 9 DT H4' . 19745 1 66 . 1 1 9 9 DT H6 H 1 7.38 0.06 . 1 . . . A 9 DT H6 . 19745 1 67 . 1 1 9 9 DT H71 H 1 1.44 0.07 . 1 . . . A 9 DT H71 . 19745 1 68 . 1 1 9 9 DT H72 H 1 1.44 0.07 . 1 . . . A 9 DT H72 . 19745 1 69 . 1 1 9 9 DT H73 H 1 1.44 0.07 . 1 . . . A 9 DT H73 . 19745 1 70 . 1 1 10 10 DA H1' H 1 6.20 0.003 . 1 . . . A 10 DA H1' . 19745 1 71 . 1 1 10 10 DA H2' H 1 2.40 0.005 . 2 . . . A 10 DA H2' . 19745 1 72 . 1 1 10 10 DA H2'' H 1 2.85 0.002 . 2 . . . A 10 DA H2'' . 19745 1 73 . 1 1 10 10 DA H3' H 1 5.04 0.006 . 1 . . . A 10 DA H3' . 19745 1 74 . 1 1 10 10 DA H4' H 1 4.48 0.005 . 1 . . . A 10 DA H4' . 19745 1 75 . 1 1 10 10 DA H8 H 1 8.35 0.004 . 1 . . . A 10 DA H8 . 19745 1 76 . 1 1 10 10 DA H62 H 1 7.56 0.002 . 1 . . . A 10 DA H62 . 19745 1 77 . 1 1 11 11 DC H1' H 1 5.66 0.006 . 1 . . . A 11 DC H1' . 19745 1 78 . 1 1 11 11 DC H2' H 1 1.85 0.004 . 2 . . . A 11 DC H2' . 19745 1 79 . 1 1 11 11 DC H2'' H 1 2.30 0.005 . 2 . . . A 11 DC H2'' . 19745 1 80 . 1 1 11 11 DC H3' H 1 4.75 0.004 . 1 . . . A 11 DC H3' . 19745 1 81 . 1 1 11 11 DC H4' H 1 4.28 0.005 . 1 . . . A 11 DC H4' . 19745 1 82 . 1 1 11 11 DC H5 H 1 5.30 0.004 . 1 . . . A 11 DC H5 . 19745 1 83 . 1 1 11 11 DC H6 H 1 7.32 0.007 . 1 . . . A 11 DC H6 . 19745 1 84 . 1 1 11 11 DC H41 H 1 6.54 0.004 . 2 . . . A 11 DC H41 . 19745 1 85 . 1 1 11 11 DC H42 H 1 8.18 0.005 . 2 . . . A 11 DC H42 . 19745 1 86 . 1 1 12 12 DG H1 H 1 12.93 0.008 . 1 . . . A 12 DG H1 . 19745 1 87 . 1 1 12 12 DG H1' H 1 5.98 0.004 . 1 . . . A 12 DG H1' . 19745 1 88 . 1 1 12 12 DG H2' H 1 2.34 0.002 . 2 . . . A 12 DG H2' . 19745 1 89 . 1 1 12 12 DG H2'' H 1 2.82 0.004 . 2 . . . A 12 DG H2'' . 19745 1 90 . 1 1 12 12 DG H3' H 1 5.20 0.003 . 1 . . . A 12 DG H3' . 19745 1 91 . 1 1 12 12 DG H4' H 1 4.44 0.004 . 1 . . . A 12 DG H4' . 19745 1 92 . 1 1 12 12 DG H8 H 1 7.91 0.006 . 1 . . . A 12 DG H8 . 19745 1 93 . 1 1 13 13 DC H1' H 1 6.18 0.006 . 1 . . . A 13 DC H1' . 19745 1 94 . 1 1 13 13 DC H2' H 1 1.98 0.004 . 2 . . . A 13 DC H2' . 19745 1 95 . 1 1 13 13 DC H2'' H 1 2.39 0.005 . 2 . . . A 13 DC H2'' . 19745 1 96 . 1 1 13 13 DC H3' H 1 4.80 0.004 . 1 . . . A 13 DC H3' . 19745 1 97 . 1 1 13 13 DC H4' H 1 4.46 0.005 . 1 . . . A 13 DC H4' . 19745 1 98 . 1 1 13 13 DC H5 H 1 5.47 0.004 . 1 . . . A 13 DC H5 . 19745 1 99 . 1 1 13 13 DC H6 H 1 7.48 0.007 . 1 . . . A 13 DC H6 . 19745 1 100 . 1 1 13 13 DC H41 H 1 6.56 0.004 . 2 . . . A 13 DC H41 . 19745 1 101 . 1 1 13 13 DC H42 H 1 8.46 0.005 . 2 . . . A 13 DC H42 . 19745 1 102 . 1 1 14 14 DG H1 H 1 10.14 0.008 . 1 . . . A 14 DG H1 . 19745 1 103 . 1 1 14 14 DG H1' H 1 6.05 0.004 . 1 . . . A 14 DG H1' . 19745 1 104 . 1 1 14 14 DG H2' H 1 2.26 0.002 . 2 . . . A 14 DG H2' . 19745 1 105 . 1 1 14 14 DG H2'' H 1 2.90 0.004 . 2 . . . A 14 DG H2'' . 19745 1 106 . 1 1 14 14 DG H3' H 1 5.04 0.003 . 1 . . . A 14 DG H3' . 19745 1 107 . 1 1 14 14 DG H4' H 1 4.20 0.004 . 1 . . . A 14 DG H4' . 19745 1 108 . 1 1 14 14 DG H8 H 1 7.72 0.006 . 1 . . . A 14 DG H8 . 19745 1 109 . 2 2 1 1 DC H1' H 1 6.18 0.007 . 1 . . . B 15 DC H1' . 19745 1 110 . 2 2 1 1 DC H2' H 1 1.74 0.001 . 2 . . . B 15 DC H2' . 19745 1 111 . 2 2 1 1 DC H2'' H 1 2.44 0.003 . 2 . . . B 15 DC H2'' . 19745 1 112 . 2 2 1 1 DC H3' H 1 4.74 0.002 . 1 . . . B 15 DC H3' . 19745 1 113 . 2 2 1 1 DC H4' H 1 4.14 0.005 . 1 . . . B 15 DC H4' . 19745 1 114 . 2 2 1 1 DC H6 H 1 7.40 0.004 . 1 . . . B 15 DC H6 . 19745 1 115 . 2 2 2 2 DG H1 H 1 13.13 0.003 . 1 . . . B 16 DG H1 . 19745 1 116 . 2 2 2 2 DG H1' H 1 5.82 0.002 . 1 . . . B 16 DG H1' . 19745 1 117 . 2 2 2 2 DG H2' H 1 2.52 0.002 . 2 . . . B 16 DG H2' . 19745 1 118 . 2 2 2 2 DG H2'' H 1 2.65 0.002 . 2 . . . B 16 DG H2'' . 19745 1 119 . 2 2 2 2 DG H3' H 1 4.52 0.002 . 1 . . . B 16 DG H3' . 19745 1 120 . 2 2 2 2 DG H4' H 1 4.40 0.002 . 1 . . . B 16 DG H4' . 19745 1 121 . 2 2 2 2 DG H8 H 1 7.95 0.004 . 1 . . . B 16 DG H8 . 19745 1 122 . 2 2 3 3 DC H1' H 1 5.85 0.006 . 1 . . . B 17 DC H1' . 19745 1 123 . 2 2 3 3 DC H2' H 1 1.94 0.006 . 2 . . . B 17 DC H2' . 19745 1 124 . 2 2 3 3 DC H2'' H 1 2.15 0.006 . 2 . . . B 17 DC H2'' . 19745 1 125 . 2 2 3 3 DC H3' H 1 4.94 0.006 . 1 . . . B 17 DC H3' . 19745 1 126 . 2 2 3 3 DC H4' H 1 4.22 0.006 . 1 . . . B 17 DC H4' . 19745 1 127 . 2 2 3 3 DC H5 H 1 5.40 0.005 . 1 . . . B 17 DC H5 . 19745 1 128 . 2 2 3 3 DC H6 H 1 7.95 0.003 . 1 . . . B 17 DC H6 . 19745 1 129 . 2 2 3 3 DC H41 H 1 6.50 0.002 . 2 . . . B 17 DC H41 . 19745 1 130 . 2 2 3 3 DC H42 H 1 8.34 0.004 . 2 . . . B 17 DC H42 . 19745 1 131 . 2 2 4 4 DG H1 H 1 12.83 0.003 . 1 . . . B 18 DG H1 . 19745 1 132 . 2 2 4 4 DG H1' H 1 6.18 0.002 . 1 . . . B 18 DG H1' . 19745 1 133 . 2 2 4 4 DG H2' H 1 2.54 0.002 . 2 . . . B 18 DG H2' . 19745 1 134 . 2 2 4 4 DG H2'' H 1 2.69 0.002 . 2 . . . B 18 DG H2'' . 19745 1 135 . 2 2 4 4 DG H3' H 1 5.00 0.002 . 1 . . . B 18 DG H3' . 19745 1 136 . 2 2 4 4 DG H4' H 1 4.36 0.002 . 1 . . . B 18 DG H4' . 19745 1 137 . 2 2 4 4 DG H8 H 1 7.95 0.004 . 1 . . . B 18 DG H8 . 19745 1 138 . 2 2 5 5 DT H1' H 1 5.58 0.02 . 1 . . . B 19 DT H1' . 19745 1 139 . 2 2 5 5 DT H2' H 1 2.00 0.003 . 2 . . . B 19 DT H2' . 19745 1 140 . 2 2 5 5 DT H2'' H 1 2.72 0.04 . 2 . . . B 19 DT H2'' . 19745 1 141 . 2 2 5 5 DT H3 H 1 13.61 0.02 . 1 . . . B 19 DT H3 . 19745 1 142 . 2 2 5 5 DT H3' H 1 5.18 0.05 . 1 . . . B 19 DT H3' . 19745 1 143 . 2 2 5 5 DT H4' H 1 4.18 0.07 . 1 . . . B 19 DT H4' . 19745 1 144 . 2 2 5 5 DT H6 H 1 7.31 0.06 . 1 . . . B 19 DT H6 . 19745 1 145 . 2 2 5 5 DT H71 H 1 1.54 0.07 . 1 . . . B 19 DT H71 . 19745 1 146 . 2 2 5 5 DT H72 H 1 1.54 0.07 . 1 . . . B 19 DT H72 . 19745 1 147 . 2 2 5 5 DT H73 H 1 1.54 0.07 . 1 . . . B 19 DT H73 . 19745 1 148 . 2 2 6 6 DA H1' H 1 6.20 0.003 . 1 . . . B 20 DA H1' . 19745 1 149 . 2 2 6 6 DA H2' H 1 2.26 0.005 . 2 . . . B 20 DA H2' . 19745 1 150 . 2 2 6 6 DA H2'' H 1 2.82 0.002 . 2 . . . B 20 DA H2'' . 19745 1 151 . 2 2 6 6 DA H3' H 1 5.31 0.006 . 1 . . . B 20 DA H3' . 19745 1 152 . 2 2 6 6 DA H4' H 1 4.64 0.005 . 1 . . . B 20 DA H4' . 19745 1 153 . 2 2 6 6 DA H8 H 1 8.29 0.004 . 1 . . . B 20 DA H8 . 19745 1 154 . 2 2 7 7 DC H1' H 1 5.90 0.004 . 1 . . . B 21 DC H1' . 19745 1 155 . 2 2 7 7 DC H2' H 1 2.36 0.002 . 2 . . . B 21 DC H2' . 19745 1 156 . 2 2 7 7 DC H2'' H 1 3.05 0.004 . 2 . . . B 21 DC H2'' . 19745 1 157 . 2 2 7 7 DC H3' H 1 5.01 0.003 . 1 . . . B 21 DC H3' . 19745 1 158 . 2 2 7 7 DC H4' H 1 4.32 0.004 . 1 . . . B 21 DC H4' . 19745 1 159 . 2 2 7 7 DC H5 H 1 5.32 0.008 . 1 . . . B 21 DC H5 . 19745 1 160 . 2 2 7 7 DC H6 H 1 7.55 0.006 . 1 . . . B 21 DC H6 . 19745 1 161 . 2 2 8 8 DG H1' H 1 5.78 0.004 . 1 . . . B 22 DG H1' . 19745 1 162 . 2 2 8 8 DG H2' H 1 2.46 0.004 . 2 . . . B 22 DG H2' . 19745 1 163 . 2 2 8 8 DG H2'' H 1 2.78 0.004 . 2 . . . B 22 DG H2'' . 19745 1 164 . 2 2 8 8 DG H3' H 1 4.98 0.004 . 1 . . . B 22 DG H3' . 19745 1 165 . 2 2 8 8 DG H4' H 1 4.31 0.004 . 1 . . . B 22 DG H4' . 19745 1 166 . 2 2 8 8 DG H8 H 1 7.65 0.004 . 1 . . . B 22 DG H8 . 19745 1 167 . 2 2 9 9 DA H1' H 1 6.22 0.003 . 1 . . . B 23 DA H1' . 19745 1 168 . 2 2 9 9 DA H2' H 1 2.76 0.005 . 2 . . . B 23 DA H2' . 19745 1 169 . 2 2 9 9 DA H2'' H 1 3.00 0.002 . 2 . . . B 23 DA H2'' . 19745 1 170 . 2 2 9 9 DA H3' H 1 5.10 0.006 . 1 . . . B 23 DA H3' . 19745 1 171 . 2 2 9 9 DA H4' H 1 4.31 0.005 . 1 . . . B 23 DA H4' . 19745 1 172 . 2 2 9 9 DA H8 H 1 8.28 0.004 . 1 . . . B 23 DA H8 . 19745 1 173 . 2 2 10 10 DT H1' H 1 6.22 0.02 . 1 . . . B 24 DT H1' . 19745 1 174 . 2 2 10 10 DT H2' H 1 1.82 0.03 . 2 . . . B 24 DT H2' . 19745 1 175 . 2 2 10 10 DT H2'' H 1 2.80 0.04 . 2 . . . B 24 DT H2'' . 19745 1 176 . 2 2 10 10 DT H3 H 1 13.45 0.02 . 1 . . . B 24 DT H3 . 19745 1 177 . 2 2 10 10 DT H3' H 1 5.16 0.05 . 1 . . . B 24 DT H3' . 19745 1 178 . 2 2 10 10 DT H4' H 1 4.15 0.07 . 1 . . . B 24 DT H4' . 19745 1 179 . 2 2 10 10 DT H6 H 1 7.17 0.06 . 1 . . . B 24 DT H6 . 19745 1 180 . 2 2 10 10 DT H71 H 1 1.38 0.07 . 1 . . . B 24 DT H71 . 19745 1 181 . 2 2 10 10 DT H72 H 1 1.38 0.07 . 1 . . . B 24 DT H72 . 19745 1 182 . 2 2 10 10 DT H73 H 1 1.38 0.07 . 1 . . . B 24 DT H73 . 19745 1 183 . 2 2 11 11 DG H1 H 1 12.62 0.008 . 1 . . . B 25 DG H1 . 19745 1 184 . 2 2 11 11 DG H1' H 1 5.70 0.004 . 1 . . . B 25 DG H1' . 19745 1 185 . 2 2 11 11 DG H2' H 1 2.48 0.002 . 2 . . . B 25 DG H2' . 19745 1 186 . 2 2 11 11 DG H2'' H 1 2.85 0.004 . 2 . . . B 25 DG H2'' . 19745 1 187 . 2 2 11 11 DG H3' H 1 5.18 0.003 . 1 . . . B 25 DG H3' . 19745 1 188 . 2 2 11 11 DG H4' H 1 4.40 0.004 . 1 . . . B 25 DG H4' . 19745 1 189 . 2 2 11 11 DG H8 H 1 7.88 0.006 . 1 . . . B 25 DG H8 . 19745 1 190 . 2 2 12 12 DC H1' H 1 5.91 0.004 . 1 . . . B 26 DC H1' . 19745 1 191 . 2 2 12 12 DC H2' H 1 2.38 0.004 . 2 . . . B 26 DC H2' . 19745 1 192 . 2 2 12 12 DC H2'' H 1 3.30 0.004 . 2 . . . B 26 DC H2'' . 19745 1 193 . 2 2 12 12 DC H3' H 1 4.86 0.004 . 1 . . . B 26 DC H3' . 19745 1 194 . 2 2 12 12 DC H4' H 1 4.15 0.004 . 1 . . . B 26 DC H4' . 19745 1 195 . 2 2 12 12 DC H5 H 1 5.41 0.002 . 1 . . . B 26 DC H5 . 19745 1 196 . 2 2 12 12 DC H6 H 1 7.31 0.004 . 1 . . . B 26 DC H6 . 19745 1 197 . 2 2 12 12 DC H41 H 1 6.40 0.002 . 2 . . . B 26 DC H41 . 19745 1 198 . 2 2 12 12 DC H42 H 1 8.40 0.002 . 2 . . . B 26 DC H42 . 19745 1 199 . 2 2 13 13 DG H1 H 1 13.08 0.008 . 1 . . . B 27 DG H1 . 19745 1 200 . 2 2 13 13 DG H1' H 1 5.80 0.004 . 1 . . . B 27 DG H1' . 19745 1 201 . 2 2 13 13 DG H2' H 1 2.34 0.002 . 2 . . . B 27 DG H2' . 19745 1 202 . 2 2 13 13 DG H2'' H 1 2.82 0.004 . 2 . . . B 27 DG H2'' . 19745 1 203 . 2 2 13 13 DG H3' H 1 5.36 0.003 . 1 . . . B 27 DG H3' . 19745 1 204 . 2 2 13 13 DG H4' H 1 4.48 0.004 . 1 . . . B 27 DG H4' . 19745 1 205 . 2 2 13 13 DG H8 H 1 7.75 0.006 . 1 . . . B 27 DG H8 . 19745 1 206 . 2 2 14 14 DC H1' H 1 5.71 0.006 . 1 . . . B 28 DC H1' . 19745 1 207 . 2 2 14 14 DC H2' H 1 1.92 0.004 . 2 . . . B 28 DC H2' . 19745 1 208 . 2 2 14 14 DC H2'' H 1 2.30 0.005 . 2 . . . B 28 DC H2'' . 19745 1 209 . 2 2 14 14 DC H3' H 1 4.85 0.004 . 1 . . . B 28 DC H3' . 19745 1 210 . 2 2 14 14 DC H4' H 1 4.26 0.005 . 1 . . . B 28 DC H4' . 19745 1 211 . 2 2 14 14 DC H5 H 1 5.31 0.004 . 1 . . . B 28 DC H5 . 19745 1 212 . 2 2 14 14 DC H6 H 1 7.55 0.007 . 1 . . . B 28 DC H6 . 19745 1 stop_ save_