data_5714 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5714 _Entry.Title ; 1H Chemical shift assignments of the major conformation of a 11-mer DNA duplex containing an AG Mismatch ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-03 _Entry.Accession_date 2003-03-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Ana Sanchez . M. . 5714 2 David Volk . E. . 5714 3 David Gorenstein . G. . 5714 4 R. Lloyd . Stephen . 5714 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5714 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 219 5714 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 2 . . 2010-07-15 2003-03-03 update BMRB 'update DNA residue label to two-letter code' 5714 1 . . 2003-09-15 2003-03-03 original author 'original release' 5714 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1ONM 'BMRB Entry Tracking System' 5714 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5714 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22775036 _Citation.DOI . _Citation.PubMed_ID 12893083 _Citation.Full_citation . _Citation.Title 'Initiation of Repair of A/G Mismatches is Modulated by Sequence Context' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'DNA Repair' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue 8 _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 863 _Citation.Page_last 878 _Citation.Year 2003 _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 Ana Sanchez . M. . 5714 1 2 David Volk . E. . 5714 1 3 David Gorenstein . G. . 5714 1 4 R. Lloyd . Stephen . 5714 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'AG Mismatch' 5714 1 'DNA mismatch' 5714 1 'DNA mispair' 5714 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DNA_Duplex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DNA_Duplex _Assembly.Entry_ID 5714 _Assembly.ID 1 _Assembly.Name 'Synthetic DNA duplex with an AG mismatch' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5714 1 stop_ 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 'Strand A' 1 $DNA_Strand_A . . . native . . . . . 5714 1 2 'Strand B' 2 $DNA_Strand_B . . . native . . . . . 5714 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DNA Duplex' abbreviation 5714 1 'Synthetic DNA duplex with an AG mismatch' system 5714 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_Strand_A _Entity.Sf_category entity _Entity.Sf_framecode DNA_Strand_A _Entity.Entry_ID 5714 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA Duplex' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCTTCAGTCGT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA Duplex' abbreviation 5714 1 'DNA Duplex' common 5714 1 stop_ 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 . 5714 1 2 . DC . 5714 1 3 . DT . 5714 1 4 . DT . 5714 1 5 . DC . 5714 1 6 . DA . 5714 1 7 . DG . 5714 1 8 . DT . 5714 1 9 . DC . 5714 1 10 . DG . 5714 1 11 . DT . 5714 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 5714 1 . DC 2 2 5714 1 . DT 3 3 5714 1 . DT 4 4 5714 1 . DC 5 5 5714 1 . DA 6 6 5714 1 . DG 7 7 5714 1 . DT 8 8 5714 1 . DC 9 9 5714 1 . DG 10 10 5714 1 . DT 11 11 5714 1 stop_ save_ save_DNA_Strand_B _Entity.Sf_category entity _Entity.Sf_framecode DNA_Strand_B _Entity.Entry_ID 5714 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'DNA Duplex' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ACGACGGAAGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA Duplex' abbreviation 5714 2 'DNA Duplex' common 5714 2 stop_ 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 12 DA . 5714 2 2 13 DC . 5714 2 3 14 DG . 5714 2 4 15 DA . 5714 2 5 16 DC . 5714 2 6 17 DG . 5714 2 7 18 DG . 5714 2 8 19 DA . 5714 2 9 20 DA . 5714 2 10 21 DG . 5714 2 11 22 DC . 5714 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 5714 2 . DC 2 2 5714 2 . DG 3 3 5714 2 . DA 4 4 5714 2 . DC 5 5 5714 2 . DG 6 6 5714 2 . DG 7 7 5714 2 . DA 8 8 5714 2 . DA 9 9 5714 2 . DG 10 10 5714 2 . DC 11 11 5714 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 5714 _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_Strand_A . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthetic DNA' . . 5714 1 2 2 $DNA_Strand_B . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthetic DNA' . . 5714 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 5714 _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_Strand_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5714 1 2 2 $DNA_Strand_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5714 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5714 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Duplex' . . . 1 $DNA_Strand_A . . 1.0 . . mM . . . . 5714 1 2 'DNA Duplex' . . . 2 $DNA_Strand_B . . 1.0 . . mM . . . . 5714 1 3 'Na Phosphate' . . . . . . . 25.0 . . mM . . . . 5714 1 4 NaCl . . . . . . . 50.0 . . mM . . . . 5714 1 5 EDTA . . . . . . . 1.0 . . mM . . . . 5714 1 stop_ save_ ####################### # Sample conditions # ####################### save_Condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Condition_1 _Sample_condition_list.Entry_ID 5714 _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' 0.11 0.02 mM 5714 1 pH 6.8 0.02 n/a 5714 1 temperature 298 1 K 5714 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5714 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5714 1 'volume determination' 5714 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 5714 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5714 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5714 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UNITYplus . 750 . . . 5714 1 2 spectrometer_2 Varian UNITYplus . 600 . . . 5714 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 5714 _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 NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5714 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5714 _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 0.0 internal direct 1.0 . . . . . . . . . 5714 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5714 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $Sample_1 . 5714 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 H8 H 1 7.84 0.01 . 1 . . . . . . . . 5714 1 2 . 1 1 1 1 DG H1' H 1 5.84 0.01 . 1 . . . . . . . . 5714 1 3 . 1 1 1 1 DG H2' H 1 2.54 0.01 . 1 . . . . . . . . 5714 1 4 . 1 1 1 1 DG H2'' H 1 2.64 0.01 . 1 . . . . . . . . 5714 1 5 . 1 1 1 1 DG H3' H 1 4.71 0.01 . 1 . . . . . . . . 5714 1 6 . 1 1 1 1 DG H4' H 1 4.12 0.01 . 1 . . . . . . . . 5714 1 7 . 1 1 1 1 DG H5' H 1 3.59 0.01 . 2 . . . . . . . . 5714 1 8 . 1 1 1 1 DG H5'' H 1 3.59 0.01 . 2 . . . . . . . . 5714 1 9 . 1 1 2 2 DC H41 H 1 8.13 0.01 . 2 . . . . . . . . 5714 1 10 . 1 1 2 2 DC H42 H 1 6.56 0.01 . 2 . . . . . . . . 5714 1 11 . 1 1 2 2 DC H5 H 1 5.23 0.01 . 1 . . . . . . . . 5714 1 12 . 1 1 2 2 DC H6 H 1 7.43 0.01 . 1 . . . . . . . . 5714 1 13 . 1 1 2 2 DC H1' H 1 5.99 0.01 . 1 . . . . . . . . 5714 1 14 . 1 1 2 2 DC H2' H 1 2.09 0.01 . 1 . . . . . . . . 5714 1 15 . 1 1 2 2 DC H2'' H 1 2.44 0.01 . 1 . . . . . . . . 5714 1 16 . 1 1 2 2 DC H3' H 1 4.71 0.01 . 1 . . . . . . . . 5714 1 17 . 1 1 2 2 DC H4' H 1 4.15 0.01 . 1 . . . . . . . . 5714 1 18 . 1 1 2 2 DC H5' H 1 4.05 0.01 . 2 . . . . . . . . 5714 1 19 . 1 1 2 2 DC H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5714 1 20 . 1 1 3 3 DT H3 H 1 14.00 0.01 . 1 . . . . . . . . 5714 1 21 . 1 1 3 3 DT H6 H 1 7.36 0.01 . 1 . . . . . . . . 5714 1 22 . 1 1 3 3 DT H71 H 1 1.48 0.01 . 1 . . . . . . . . 5714 1 23 . 1 1 3 3 DT H72 H 1 1.48 0.01 . 1 . . . . . . . . 5714 1 24 . 1 1 3 3 DT H73 H 1 1.48 0.01 . 1 . . . . . . . . 5714 1 25 . 1 1 3 3 DT H1' H 1 5.96 0.01 . 1 . . . . . . . . 5714 1 26 . 1 1 3 3 DT H2' H 1 2.07 0.01 . 1 . . . . . . . . 5714 1 27 . 1 1 3 3 DT H2'' H 1 2.48 0.01 . 1 . . . . . . . . 5714 1 28 . 1 1 3 3 DT H3' H 1 4.75 0.01 . 1 . . . . . . . . 5714 1 29 . 1 1 3 3 DT H4' H 1 4.08 0.01 . 1 . . . . . . . . 5714 1 30 . 1 1 3 3 DT H5' H 1 3.99 0.01 . 2 . . . . . . . . 5714 1 31 . 1 1 3 3 DT H5'' H 1 4.04 0.01 . 2 . . . . . . . . 5714 1 32 . 1 1 4 4 DT H3 H 1 13.75 0.01 . 1 . . . . . . . . 5714 1 33 . 1 1 4 4 DT H6 H 1 7.28 0.01 . 1 . . . . . . . . 5714 1 34 . 1 1 4 4 DT H71 H 1 1.52 0.01 . 1 . . . . . . . . 5714 1 35 . 1 1 4 4 DT H72 H 1 1.52 0.01 . 1 . . . . . . . . 5714 1 36 . 1 1 4 4 DT H73 H 1 1.52 0.01 . 1 . . . . . . . . 5714 1 37 . 1 1 4 4 DT H1' H 1 5.89 0.01 . 1 . . . . . . . . 5714 1 38 . 1 1 4 4 DT H2' H 1 1.99 0.01 . 1 . . . . . . . . 5714 1 39 . 1 1 4 4 DT H2'' H 1 2.36 0.01 . 1 . . . . . . . . 5714 1 40 . 1 1 4 4 DT H3' H 1 4.74 0.01 . 1 . . . . . . . . 5714 1 41 . 1 1 4 4 DT H4' H 1 4.02 0.01 . 1 . . . . . . . . 5714 1 42 . 1 1 5 5 DC H41 H 1 8.22 0.01 . 2 . . . . . . . . 5714 1 43 . 1 1 5 5 DC H42 H 1 6.69 0.01 . 2 . . . . . . . . 5714 1 44 . 1 1 5 5 DC H5 H 1 5.51 0.01 . 1 . . . . . . . . 5714 1 45 . 1 1 5 5 DC H6 H 1 7.19 0.01 . 1 . . . . . . . . 5714 1 46 . 1 1 5 5 DC H1' H 1 5.49 0.01 . 1 . . . . . . . . 5714 1 47 . 1 1 5 5 DC H2' H 1 1.46 0.01 . 1 . . . . . . . . 5714 1 48 . 1 1 5 5 DC H2'' H 1 1.97 0.01 . 1 . . . . . . . . 5714 1 49 . 1 1 5 5 DC H3' H 1 4.66 0.01 . 1 . . . . . . . . 5714 1 50 . 1 1 5 5 DC H4' H 1 3.89 0.01 . 1 . . . . . . . . 5714 1 51 . 1 1 5 5 DC H5' H 1 4.02 0.01 . 2 . . . . . . . . 5714 1 52 . 1 1 5 5 DC H5'' H 1 3.89 0.01 . 2 . . . . . . . . 5714 1 53 . 1 1 6 6 DA H2 H 1 7.64 0.01 . 1 . . . . . . . . 5714 1 54 . 1 1 6 6 DA H8 H 1 8.01 0.01 . 1 . . . . . . . . 5714 1 55 . 1 1 6 6 DA H1' H 1 5.66 0.01 . 1 . . . . . . . . 5714 1 56 . 1 1 6 6 DA H2' H 1 2.65 0.01 . 1 . . . . . . . . 5714 1 57 . 1 1 6 6 DA H2'' H 1 2.74 0.01 . 1 . . . . . . . . 5714 1 58 . 1 1 6 6 DA H3' H 1 4.85 0.01 . 1 . . . . . . . . 5714 1 59 . 1 1 6 6 DA H4' H 1 4.22 0.01 . 1 . . . . . . . . 5714 1 60 . 1 1 6 6 DA H5' H 1 3.89 0.01 . 2 . . . . . . . . 5714 1 61 . 1 1 6 6 DA H5'' H 1 4.03 0.01 . 2 . . . . . . . . 5714 1 62 . 1 1 7 7 DG H1 H 1 12.57 0.01 . 1 . . . . . . . . 5714 1 63 . 1 1 7 7 DG H8 H 1 7.59 0.01 . 1 . . . . . . . . 5714 1 64 . 1 1 7 7 DG H1' H 1 5.72 0.01 . 1 . . . . . . . . 5714 1 65 . 1 1 7 7 DG H2' H 1 2.43 0.01 . 1 . . . . . . . . 5714 1 66 . 1 1 7 7 DG H2'' H 1 2.59 0.01 . 1 . . . . . . . . 5714 1 67 . 1 1 7 7 DG H3' H 1 4.78 0.01 . 1 . . . . . . . . 5714 1 68 . 1 1 7 7 DG H4' H 1 4.25 0.01 . 1 . . . . . . . . 5714 1 69 . 1 1 7 7 DG H5' H 1 4.03 0.01 . 2 . . . . . . . . 5714 1 70 . 1 1 7 7 DG H5'' H 1 4.03 0.01 . 2 . . . . . . . . 5714 1 71 . 1 1 8 8 DT H3 H 1 13.55 0.01 . 1 . . . . . . . . 5714 1 72 . 1 1 8 8 DT H6 H 1 7.09 0.01 . 1 . . . . . . . . 5714 1 73 . 1 1 8 8 DT H71 H 1 1.18 0.01 . 1 . . . . . . . . 5714 1 74 . 1 1 8 8 DT H72 H 1 1.18 0.01 . 1 . . . . . . . . 5714 1 75 . 1 1 8 8 DT H73 H 1 1.18 0.01 . 1 . . . . . . . . 5714 1 76 . 1 1 8 8 DT H1' H 1 5.86 0.01 . 1 . . . . . . . . 5714 1 77 . 1 1 8 8 DT H2' H 1 1.96 0.01 . 1 . . . . . . . . 5714 1 78 . 1 1 8 8 DT H2'' H 1 2.32 0.01 . 1 . . . . . . . . 5714 1 79 . 1 1 8 8 DT H3' H 1 4.71 0.01 . 1 . . . . . . . . 5714 1 80 . 1 1 8 8 DT H4' H 1 4.05 0.01 . 1 . . . . . . . . 5714 1 81 . 1 1 8 8 DT H5' H 1 4.06 0.01 . 2 . . . . . . . . 5714 1 82 . 1 1 8 8 DT H5'' H 1 4.06 0.01 . 2 . . . . . . . . 5714 1 83 . 1 1 9 9 DC H41 H 1 8.35 0.01 . 2 . . . . . . . . 5714 1 84 . 1 1 9 9 DC H42 H 1 6.78 0.01 . 2 . . . . . . . . 5714 1 85 . 1 1 9 9 DC H5 H 1 5.47 0.01 . 1 . . . . . . . . 5714 1 86 . 1 1 9 9 DC H6 H 1 7.28 0.01 . 1 . . . . . . . . 5714 1 87 . 1 1 9 9 DC H1' H 1 5.48 0.01 . 1 . . . . . . . . 5714 1 88 . 1 1 9 9 DC H2' H 1 1.82 0.01 . 1 . . . . . . . . 5714 1 89 . 1 1 9 9 DC H2'' H 1 2.20 0.01 . 1 . . . . . . . . 5714 1 90 . 1 1 9 9 DC H3' H 1 4.68 0.01 . 1 . . . . . . . . 5714 1 91 . 1 1 9 9 DC H4' H 1 3.94 0.01 . 1 . . . . . . . . 5714 1 92 . 1 1 9 9 DC H5' H 1 3.97 0.01 . 2 . . . . . . . . 5714 1 93 . 1 1 9 9 DC H5'' H 1 3.94 0.01 . 2 . . . . . . . . 5714 1 94 . 1 1 10 10 DG H1 H 1 12.74 0.01 . 1 . . . . . . . . 5714 1 95 . 1 1 10 10 DG H8 H 1 7.83 0.01 . 1 . . . . . . . . 5714 1 96 . 1 1 10 10 DG H1' H 1 5.91 0.01 . 1 . . . . . . . . 5714 1 97 . 1 1 10 10 DG H2' H 1 2.54 0.01 . 1 . . . . . . . . 5714 1 98 . 1 1 10 10 DG H2'' H 1 2.58 0.01 . 1 . . . . . . . . 5714 1 99 . 1 1 10 10 DG H3' H 1 4.84 0.01 . 1 . . . . . . . . 5714 1 100 . 1 1 10 10 DG H4' H 1 4.23 0.01 . 1 . . . . . . . . 5714 1 101 . 1 1 10 10 DG H5' H 1 3.93 0.01 . 2 . . . . . . . . 5714 1 102 . 1 1 10 10 DG H5'' H 1 3.95 0.01 . 2 . . . . . . . . 5714 1 103 . 1 1 11 11 DT H6 H 1 7.23 0.01 . 1 . . . . . . . . 5714 1 104 . 1 1 11 11 DT H71 H 1 1.44 0.01 . 1 . . . . . . . . 5714 1 105 . 1 1 11 11 DT H72 H 1 1.44 0.01 . 1 . . . . . . . . 5714 1 106 . 1 1 11 11 DT H73 H 1 1.44 0.01 . 1 . . . . . . . . 5714 1 107 . 1 1 11 11 DT H1' H 1 6.08 0.01 . 1 . . . . . . . . 5714 1 108 . 1 1 11 11 DT H2' H 1 2.10 0.01 . 1 . . . . . . . . 5714 1 109 . 1 1 11 11 DT H2'' H 1 2.10 0.01 . 1 . . . . . . . . 5714 1 110 . 1 1 11 11 DT H3' H 1 4.40 0.01 . 1 . . . . . . . . 5714 1 111 . 1 1 11 11 DT H4' H 1 4.11 0.01 . 1 . . . . . . . . 5714 1 112 . 1 1 11 11 DT H5' H 1 3.92 0.01 . 2 . . . . . . . . 5714 1 113 . 1 1 11 11 DT H5'' H 1 3.92 0.01 . 2 . . . . . . . . 5714 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5714 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $Sample_1 . 5714 2 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 . 2 2 1 1 DA H2 H 1 7.86 0.01 . 1 . . . . . . . . 5714 2 2 . 2 2 1 1 DA H8 H 1 8.06 0.01 . 1 . . . . . . . . 5714 2 3 . 2 2 1 1 DA H1' H 1 6.07 0.01 . 1 . . . . . . . . 5714 2 4 . 2 2 1 1 DA H2' H 1 2.48 0.01 . 1 . . . . . . . . 5714 2 5 . 2 2 1 1 DA H2'' H 1 2.64 0.01 . 1 . . . . . . . . 5714 2 6 . 2 2 1 1 DA H3' H 1 4.71 0.01 . 1 . . . . . . . . 5714 2 7 . 2 2 1 1 DA H4' H 1 4.12 0.01 . 1 . . . . . . . . 5714 2 8 . 2 2 1 1 DA H5' H 1 3.58 0.01 . 2 . . . . . . . . 5714 2 9 . 2 2 1 1 DA H5'' H 1 3.58 0.01 . 2 . . . . . . . . 5714 2 10 . 2 2 2 2 DC H41 H 1 8.14 0.01 . 2 . . . . . . . . 5714 2 11 . 2 2 2 2 DC H42 H 1 6.56 0.01 . 2 . . . . . . . . 5714 2 12 . 2 2 2 2 DC H5 H 1 5.25 0.01 . 1 . . . . . . . . 5714 2 13 . 2 2 2 2 DC H6 H 1 7.25 0.01 . 1 . . . . . . . . 5714 2 14 . 2 2 2 2 DC H1' H 1 5.17 0.01 . 1 . . . . . . . . 5714 2 15 . 2 2 2 2 DC H2' H 1 1.95 0.01 . 1 . . . . . . . . 5714 2 16 . 2 2 2 2 DC H2'' H 1 2.18 0.01 . 1 . . . . . . . . 5714 2 17 . 2 2 2 2 DC H3' H 1 4.68 0.01 . 1 . . . . . . . . 5714 2 18 . 2 2 2 2 DC H4' H 1 3.98 0.01 . 1 . . . . . . . . 5714 2 19 . 2 2 2 2 DC H5' H 1 3.94 0.01 . 2 . . . . . . . . 5714 2 20 . 2 2 3 3 DG H1 H 1 12.68 0.01 . 1 . . . . . . . . 5714 2 21 . 2 2 3 3 DG H8 H 1 7.76 0.01 . 1 . . . . . . . . 5714 2 22 . 2 2 3 3 DG H1' H 1 5.40 0.01 . 1 . . . . . . . . 5714 2 23 . 2 2 3 3 DG H2' H 1 2.57 0.01 . 1 . . . . . . . . 5714 2 24 . 2 2 3 3 DG H2'' H 1 2.65 0.01 . 1 . . . . . . . . 5714 2 25 . 2 2 3 3 DG H3' H 1 4.88 0.01 . 1 . . . . . . . . 5714 2 26 . 2 2 3 3 DG H4' H 1 4.20 0.01 . 1 . . . . . . . . 5714 2 27 . 2 2 3 3 DG H5' H 1 3.97 0.01 . 2 . . . . . . . . 5714 2 28 . 2 2 3 3 DG H5'' H 1 3.87 0.01 . 2 . . . . . . . . 5714 2 29 . 2 2 4 4 DA H2 H 1 7.65 0.01 . 1 . . . . . . . . 5714 2 30 . 2 2 4 4 DA H61 H 1 5.85 0.01 . 2 . . . . . . . . 5714 2 31 . 2 2 4 4 DA H62 H 1 5.70 0.01 . 2 . . . . . . . . 5714 2 32 . 2 2 4 4 DA H8 H 1 8.06 0.01 . 1 . . . . . . . . 5714 2 33 . 2 2 4 4 DA H1' H 1 6.06 0.01 . 1 . . . . . . . . 5714 2 34 . 2 2 4 4 DA H2' H 1 2.53 0.01 . 1 . . . . . . . . 5714 2 35 . 2 2 4 4 DA H2'' H 1 2.73 0.01 . 1 . . . . . . . . 5714 2 36 . 2 2 4 4 DA H3' H 1 4.90 0.01 . 1 . . . . . . . . 5714 2 37 . 2 2 4 4 DA H4' H 1 4.32 0.01 . 1 . . . . . . . . 5714 2 38 . 2 2 4 4 DA H5' H 1 4.03 0.01 . 2 . . . . . . . . 5714 2 39 . 2 2 4 4 DA H5'' H 1 4.07 0.01 . 2 . . . . . . . . 5714 2 40 . 2 2 5 5 DC H41 H 1 7.91 0.01 . 2 . . . . . . . . 5714 2 41 . 2 2 5 5 DC H42 H 1 6.43 0.01 . 2 . . . . . . . . 5714 2 42 . 2 2 5 5 DC H5 H 1 5.13 0.01 . 1 . . . . . . . . 5714 2 43 . 2 2 5 5 DC H6 H 1 7.02 0.01 . 1 . . . . . . . . 5714 2 44 . 2 2 5 5 DC H1' H 1 5.41 0.01 . 1 . . . . . . . . 5714 2 45 . 2 2 5 5 DC H2' H 1 1.49 0.01 . 1 . . . . . . . . 5714 2 46 . 2 2 5 5 DC H2'' H 1 1.84 0.01 . 1 . . . . . . . . 5714 2 47 . 2 2 5 5 DC H3' H 1 4.60 0.01 . 1 . . . . . . . . 5714 2 48 . 2 2 5 5 DC H4' H 1 4.11 0.01 . 1 . . . . . . . . 5714 2 49 . 2 2 5 5 DC H5' H 1 3.94 0.01 . 2 . . . . . . . . 5714 2 50 . 2 2 5 5 DC H5'' H 1 3.85 0.01 . 2 . . . . . . . . 5714 2 51 . 2 2 6 6 DG H1 H 1 12.04 0.01 . 1 . . . . . . . . 5714 2 52 . 2 2 6 6 DG H8 H 1 7.70 0.01 . 1 . . . . . . . . 5714 2 53 . 2 2 6 6 DG H1' H 1 5.28 0.01 . 1 . . . . . . . . 5714 2 54 . 2 2 6 6 DG H2' H 1 2.52 0.01 . 1 . . . . . . . . 5714 2 55 . 2 2 6 6 DG H2'' H 1 2.52 0.01 . 1 . . . . . . . . 5714 2 56 . 2 2 6 6 DG H3' H 1 4.78 0.01 . 1 . . . . . . . . 5714 2 57 . 2 2 6 6 DG H4' H 1 4.14 0.01 . 1 . . . . . . . . 5714 2 58 . 2 2 6 6 DG H5' H 1 3.88 0.01 . 2 . . . . . . . . 5714 2 59 . 2 2 6 6 DG H5'' H 1 3.76 0.01 . 2 . . . . . . . . 5714 2 60 . 2 2 7 7 DG H1 H 1 12.42 0.01 . 1 . . . . . . . . 5714 2 61 . 2 2 7 7 DG H8 H 1 7.59 0.01 . 1 . . . . . . . . 5714 2 62 . 2 2 7 7 DG H1' H 1 5.36 0.01 . 1 . . . . . . . . 5714 2 63 . 2 2 7 7 DG H2' H 1 2.46 0.01 . 1 . . . . . . . . 5714 2 64 . 2 2 7 7 DG H2'' H 1 2.59 0.01 . 1 . . . . . . . . 5714 2 65 . 2 2 7 7 DG H3' H 1 4.85 0.01 . 1 . . . . . . . . 5714 2 66 . 2 2 7 7 DG H4' H 1 4.20 0.01 . 1 . . . . . . . . 5714 2 67 . 2 2 7 7 DG H5' H 1 3.92 0.01 . 2 . . . . . . . . 5714 2 68 . 2 2 7 7 DG H5'' H 1 3.99 0.01 . 2 . . . . . . . . 5714 2 69 . 2 2 8 8 DA H2 H 1 7.09 0.01 . 1 . . . . . . . . 5714 2 70 . 2 2 8 8 DA H61 H 1 5.88 0.01 . 2 . . . . . . . . 5714 2 71 . 2 2 8 8 DA H62 H 1 5.66 0.01 . 2 . . . . . . . . 5714 2 72 . 2 2 8 8 DA H8 H 1 7.98 0.01 . 1 . . . . . . . . 5714 2 73 . 2 2 8 8 DA H1' H 1 5.70 0.01 . 1 . . . . . . . . 5714 2 74 . 2 2 8 8 DA H2' H 1 2.54 0.01 . 1 . . . . . . . . 5714 2 75 . 2 2 8 8 DA H2'' H 1 2.73 0.01 . 1 . . . . . . . . 5714 2 76 . 2 2 8 8 DA H3' H 1 4.90 0.01 . 1 . . . . . . . . 5714 2 77 . 2 2 8 8 DA H4' H 1 4.26 0.01 . 1 . . . . . . . . 5714 2 78 . 2 2 8 8 DA H5' H 1 3.98 0.01 . 2 . . . . . . . . 5714 2 79 . 2 2 8 8 DA H5'' H 1 4.04 0.01 . 2 . . . . . . . . 5714 2 80 . 2 2 9 9 DA H2 H 1 7.37 0.01 . 1 . . . . . . . . 5714 2 81 . 2 2 9 9 DA H8 H 1 7.86 0.01 . 1 . . . . . . . . 5714 2 82 . 2 2 9 9 DA H1' H 1 5.78 0.01 . 1 . . . . . . . . 5714 2 83 . 2 2 9 9 DA H2' H 1 2.42 0.01 . 1 . . . . . . . . 5714 2 84 . 2 2 9 9 DA H2'' H 1 2.65 0.01 . 1 . . . . . . . . 5714 2 85 . 2 2 9 9 DA H3' H 1 4.86 0.01 . 1 . . . . . . . . 5714 2 86 . 2 2 9 9 DA H4' H 1 4.25 0.01 . 1 . . . . . . . . 5714 2 87 . 2 2 9 9 DA H5' H 1 4.05 0.01 . 2 . . . . . . . . 5714 2 88 . 2 2 9 9 DA H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5714 2 89 . 2 2 10 10 DG H1 H 1 12.81 0.01 . 1 . . . . . . . . 5714 2 90 . 2 2 10 10 DG H8 H 1 7.41 0.01 . 1 . . . . . . . . 5714 2 91 . 2 2 10 10 DG H1' H 1 5.63 0.01 . 1 . . . . . . . . 5714 2 92 . 2 2 10 10 DG H2' H 1 2.24 0.01 . 1 . . . . . . . . 5714 2 93 . 2 2 10 10 DG H2'' H 1 2.47 0.01 . 1 . . . . . . . . 5714 2 94 . 2 2 10 10 DG H3' H 1 4.76 0.01 . 1 . . . . . . . . 5714 2 95 . 2 2 10 10 DG H4' H 1 4.17 0.01 . 1 . . . . . . . . 5714 2 96 . 2 2 10 10 DG H5' H 1 4.05 0.01 . 2 . . . . . . . . 5714 2 97 . 2 2 10 10 DG H5'' H 1 4.02 0.01 . 2 . . . . . . . . 5714 2 98 . 2 2 11 11 DC H41 H 1 8.01 0.01 . 2 . . . . . . . . 5714 2 99 . 2 2 11 11 DC H42 H 1 6.42 0.01 . 2 . . . . . . . . 5714 2 100 . 2 2 11 11 DC H5 H 1 5.07 0.01 . 1 . . . . . . . . 5714 2 101 . 2 2 11 11 DC H6 H 1 7.18 0.01 . 1 . . . . . . . . 5714 2 102 . 2 2 11 11 DC H1' H 1 5.95 0.01 . 1 . . . . . . . . 5714 2 103 . 2 2 11 11 DC H2' H 1 1.98 0.01 . 1 . . . . . . . . 5714 2 104 . 2 2 11 11 DC H2'' H 1 2.02 0.01 . 1 . . . . . . . . 5714 2 105 . 2 2 11 11 DC H3' H 1 4.32 0.01 . 1 . . . . . . . . 5714 2 106 . 2 2 11 11 DC H5' H 1 3.88 0.01 . 2 . . . . . . . . 5714 2 stop_ save_