data_34832 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34832 _Entry.Title ; Three-layered parallel G-quadruplex with snapback loop from a G-rich sequence with five G-runs ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-13 _Entry.Accession_date 2023-07-13 _Entry.Last_release_date 2023-11-07 _Entry.Original_release_date 2023-11-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Y. Vianney Y. M. . . 34832 2 N. Schroeder N. . . . 34832 3 J. Jana J. . . . 34832 4 G. Chojetzki G. . . . 34832 5 K. Weisz K. . . . 34832 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34832 G-quadruplex . 34832 Parallel . 34832 'Snapback loop' . 34832 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34832 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 34832 '1H chemical shifts' 145 34832 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 . . 2023-11-11 . original BMRB . 34832 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8PSB 'BMRB Entry Tracking System' 34832 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34832 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37751488 _Citation.DOI 10.1021/jacs.3c08336 _Citation.Full_citation . _Citation.Title ; Showcasing Different G-Quadruplex Folds of a G-Rich Sequence: Between Rule-Based Prediction and Butterfly Effect. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 145 _Citation.Journal_issue 40 _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _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 22194 _Citation.Page_last 22205 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Vianney Y. M. . . 34832 1 2 N. Schroder N. . . . 34832 1 3 J. Jana J. . . . 34832 1 4 G. Chojetzki G. . . . 34832 1 5 K. Weisz K. . . . 34832 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34832 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*AP*GP*GP*GP*TP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*GP*AP*CP*GP*GP*GP*T)-3')" _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 34832 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34832 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_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 ; AGGGTAGGGCGGCGGGGACG GGT ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7308.682 _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 . 34832 1 2 . DG . 34832 1 3 . DG . 34832 1 4 . DG . 34832 1 5 . DT . 34832 1 6 . DA . 34832 1 7 . DG . 34832 1 8 . DG . 34832 1 9 . DG . 34832 1 10 . DC . 34832 1 11 . DG . 34832 1 12 . DG . 34832 1 13 . DC . 34832 1 14 . DG . 34832 1 15 . DG . 34832 1 16 . DG . 34832 1 17 . DG . 34832 1 18 . DA . 34832 1 19 . DC . 34832 1 20 . DG . 34832 1 21 . DG . 34832 1 22 . DG . 34832 1 23 . DT . 34832 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 . DA 1 1 34832 1 . DG 2 2 34832 1 . DG 3 3 34832 1 . DG 4 4 34832 1 . DT 5 5 34832 1 . DA 6 6 34832 1 . DG 7 7 34832 1 . DG 8 8 34832 1 . DG 9 9 34832 1 . DC 10 10 34832 1 . DG 11 11 34832 1 . DG 12 12 34832 1 . DC 13 13 34832 1 . DG 14 14 34832 1 . DG 15 15 34832 1 . DG 16 16 34832 1 . DG 17 17 34832 1 . DA 18 18 34832 1 . DC 19 19 34832 1 . DG 20 20 34832 1 . DG 21 21 34832 1 . DG 22 22 34832 1 . DT 23 23 34832 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34832 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34832 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 34832 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34832 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34832 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "1.0 mM DNA (5'-D(*AP*GP*GP*GP*TP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*GP*AP*CP*GP*GP*GP*T)-3'), 90% H2O/10% D2O" _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 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 34832 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 34832 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 34832 1 pH 7.0 . pH 34832 1 pressure 1 . atm 34832 1 temperature 303 . K 34832 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34832 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34832 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34832 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34832 _Software.ID 2 _Software.Type . _Software.Name Amber _Software.Version 18 _Software.DOI . _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' . . 34832 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34832 2 'structure calculation' . 34832 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34832 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34832 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34832 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34832 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34832 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 600 . . . 34832 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 34832 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34832 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34832 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34832 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34832 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34832 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Protons reference to TSP following the temperature dependence of water resonance' 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 4.73 internal indirect 0.25144953 . . . . . 34832 1 H 1 TSP protons . . . . ppm 4.73 internal direct 1 . . . . . 34832 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34832 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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-13C HSQC aromatic' . . . 34832 1 2 '2D 1H-1H NOESY' . . . 34832 1 3 '2D 1H-15N HSQC' . . . 34832 1 4 '2D DQF-COSY' . . . 34832 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 DA H1' H 1 5.898 0.004 . 1 . . 726 . A 1 DA H1' . 34832 1 2 . 1 . 1 1 1 DA H2 H 1 7.784 0.005 . 1 . . 839 . A 1 DA H2 . 34832 1 3 . 1 . 1 1 1 DA H2' H 1 2.507 0.002 . 1 . . 813 . A 1 DA H2' . 34832 1 4 . 1 . 1 1 1 DA H2'' H 1 2.622 0.003 . 1 . . 814 . A 1 DA H2'' . 34832 1 5 . 1 . 1 1 1 DA H3' H 1 4.804 0.003 . 1 . . 794 . A 1 DA H3' . 34832 1 6 . 1 . 1 1 1 DA H8 H 1 7.817 0.003 . 1 . . 725 . A 1 DA H8 . 34832 1 7 . 1 . 1 1 1 DA C2 C 13 154.373 . . 1 . . 1103 . A 1 DA C2 . 34832 1 8 . 1 . 1 1 1 DA C8 C 13 142.508 . . 1 . . 852 . A 1 DA C8 . 34832 1 9 . 1 . 1 2 2 DG H1 H 1 11.597 0.002 . 1 . . 833 . A 2 DG H1 . 34832 1 10 . 1 . 1 2 2 DG H1' H 1 5.988 0.003 . 1 . . 728 . A 2 DG H1' . 34832 1 11 . 1 . 1 2 2 DG H2' H 1 2.674 0.004 . 1 . . 816 . A 2 DG H2' . 34832 1 12 . 1 . 1 2 2 DG H2'' H 1 2.877 0.002 . 1 . . 815 . A 2 DG H2'' . 34832 1 13 . 1 . 1 2 2 DG H3' H 1 4.992 0.001 . 1 . . 793 . A 2 DG H3' . 34832 1 14 . 1 . 1 2 2 DG H8 H 1 7.907 0.004 . 1 . . 727 . A 2 DG H8 . 34832 1 15 . 1 . 1 2 2 DG C5 C 13 117.212 0.005 . 1 . . 874 . A 2 DG C5 . 34832 1 16 . 1 . 1 2 2 DG C8 C 13 138.179 . . 1 . . 848 . A 2 DG C8 . 34832 1 17 . 1 . 1 3 3 DG H1 H 1 11.428 0.002 . 1 . . 834 . A 3 DG H1 . 34832 1 18 . 1 . 1 3 3 DG H1' H 1 6.111 0.003 . 1 . . 723 . A 3 DG H1' . 34832 1 19 . 1 . 1 3 3 DG H2' H 1 2.596 0.003 . 1 . . 818 . A 3 DG H2' . 34832 1 20 . 1 . 1 3 3 DG H2'' H 1 2.845 0.005 . 1 . . 817 . A 3 DG H2'' . 34832 1 21 . 1 . 1 3 3 DG H3' H 1 4.998 0.003 . 1 . . 792 . A 3 DG H3' . 34832 1 22 . 1 . 1 3 3 DG H8 H 1 7.664 0.003 . 1 . . 724 . A 3 DG H8 . 34832 1 23 . 1 . 1 3 3 DG C5 C 13 116.793 0.004 . 1 . . 872 . A 3 DG C5 . 34832 1 24 . 1 . 1 3 3 DG C8 C 13 137.374 . . 1 . . 854 . A 3 DG C8 . 34832 1 25 . 1 . 1 4 4 DG H1 H 1 11.166 0.003 . 1 . . 835 . A 4 DG H1 . 34832 1 26 . 1 . 1 4 4 DG H1' H 1 6.379 0.004 . 1 . . 709 . A 4 DG H1' . 34832 1 27 . 1 . 1 4 4 DG H2' H 1 2.767 0.001 . 1 . . 819 . A 4 DG H2' . 34832 1 28 . 1 . 1 4 4 DG H2'' H 1 2.575 0.004 . 1 . . 820 . A 4 DG H2'' . 34832 1 29 . 1 . 1 4 4 DG H3' H 1 5.042 0.001 . 1 . . 791 . A 4 DG H3' . 34832 1 30 . 1 . 1 4 4 DG H8 H 1 7.834 0.003 . 1 . . 722 . A 4 DG H8 . 34832 1 31 . 1 . 1 4 4 DG C5 C 13 117.587 0.001 . 1 . . 868 . A 4 DG C5 . 34832 1 32 . 1 . 1 4 4 DG C8 C 13 137.597 . . 1 . . 851 . A 4 DG C8 . 34832 1 33 . 1 . 1 5 5 DT H1' H 1 6.234 0.003 . 1 . . 717 . A 5 DT H1' . 34832 1 34 . 1 . 1 5 5 DT H2' H 1 2.225 0.003 . 1 . . 714 . A 5 DT H2' . 34832 1 35 . 1 . 1 5 5 DT H2'' H 1 2.453 0.003 . 1 . . 712 . A 5 DT H2'' . 34832 1 36 . 1 . 1 5 5 DT H3' H 1 3.937 . . 1 . . 1104 . A 5 DT H3' . 34832 1 37 . 1 . 1 5 5 DT H6 H 1 7.650 0.004 . 1 . . 713 . A 5 DT H6 . 34832 1 38 . 1 . 1 5 5 DT H71 H 1 1.937 . . 1 . . 715 . A 5 DT H71 . 34832 1 39 . 1 . 1 5 5 DT H72 H 1 1.937 . . 1 . . 715 . A 5 DT H72 . 34832 1 40 . 1 . 1 5 5 DT H73 H 1 1.937 . . 1 . . 715 . A 5 DT H73 . 34832 1 41 . 1 . 1 5 5 DT C6 C 13 140.080 . . 1 . . 855 . A 5 DT C6 . 34832 1 42 . 1 . 1 6 6 DA H1' H 1 6.667 0.004 . 1 . . 707 . A 6 DA H1' . 34832 1 43 . 1 . 1 6 6 DA H2 H 1 8.368 0.004 . 1 . . 708 . A 6 DA H2 . 34832 1 44 . 1 . 1 6 6 DA H2' H 1 3.052 0.002 . 1 . . 880 . A 6 DA H2' . 34832 1 45 . 1 . 1 6 6 DA H2'' H 1 2.936 0.007 . 1 . . 716 . A 6 DA H2'' . 34832 1 46 . 1 . 1 6 6 DA H3' H 1 5.159 0.002 . 1 . . 790 . A 6 DA H3' . 34832 1 47 . 1 . 1 6 6 DA H8 H 1 8.544 0.004 . 1 . . 706 . A 6 DA H8 . 34832 1 48 . 1 . 1 6 6 DA C2 C 13 155.340 . . 1 . . 1101 . A 6 DA C2 . 34832 1 49 . 1 . 1 6 6 DA C8 C 13 143.424 . . 1 . . 840 . A 6 DA C8 . 34832 1 50 . 1 . 1 7 7 DG H1 H 1 11.912 0.004 . 1 . . 830 . A 7 DG H1 . 34832 1 51 . 1 . 1 7 7 DG H1' H 1 6.156 0.005 . 1 . . 711 . A 7 DG H1' . 34832 1 52 . 1 . 1 7 7 DG H2' H 1 2.622 0.004 . 1 . . 824 . A 7 DG H2' . 34832 1 53 . 1 . 1 7 7 DG H2'' H 1 2.966 0.003 . 1 . . 823 . A 7 DG H2'' . 34832 1 54 . 1 . 1 7 7 DG H3' H 1 5.006 0.002 . 1 . . 786 . A 7 DG H3' . 34832 1 55 . 1 . 1 7 7 DG H8 H 1 8.102 0.003 . 1 . . 710 . A 7 DG H8 . 34832 1 56 . 1 . 1 7 7 DG C5 C 13 117.822 . . 1 . . 865 . A 7 DG C5 . 34832 1 57 . 1 . 1 7 7 DG C8 C 13 138.403 . . 1 . . 845 . A 7 DG C8 . 34832 1 58 . 1 . 1 8 8 DG H1 H 1 11.454 0.002 . 1 . . 831 . A 8 DG H1 . 34832 1 59 . 1 . 1 8 8 DG H1' H 1 6.200 0.003 . 1 . . 719 . A 8 DG H1' . 34832 1 60 . 1 . 1 8 8 DG H2' H 1 2.685 0.003 . 1 . . 825 . A 8 DG H2' . 34832 1 61 . 1 . 1 8 8 DG H2'' H 1 2.972 0.003 . 1 . . 826 . A 8 DG H2'' . 34832 1 62 . 1 . 1 8 8 DG H3' H 1 5.015 0.0 . 1 . . 795 . A 8 DG H3' . 34832 1 63 . 1 . 1 8 8 DG H8 H 1 7.781 0.003 . 1 . . 718 . A 8 DG H8 . 34832 1 64 . 1 . 1 8 8 DG C5 C 13 117.008 0.012 . 1 . . 873 . A 8 DG C5 . 34832 1 65 . 1 . 1 8 8 DG C8 C 13 137.787 . . 1 . . 856 . A 8 DG C8 . 34832 1 66 . 1 . 1 9 9 DG H1 H 1 10.518 0.003 . 1 . . 832 . A 9 DG H1 . 34832 1 67 . 1 . 1 9 9 DG H1' H 1 6.394 0.003 . 1 . . 721 . A 9 DG H1' . 34832 1 68 . 1 . 1 9 9 DG H2' H 1 2.707 0.004 . 1 . . 821 . A 9 DG H2' . 34832 1 69 . 1 . 1 9 9 DG H2'' H 1 2.608 0.004 . 1 . . 822 . A 9 DG H2'' . 34832 1 70 . 1 . 1 9 9 DG H3' H 1 5.118 0.0 . 1 . . 771 . A 9 DG H3' . 34832 1 71 . 1 . 1 9 9 DG H8 H 1 7.774 0.004 . 1 . . 720 . A 9 DG H8 . 34832 1 72 . 1 . 1 9 9 DG C5 C 13 116.961 . . 1 . . 1105 . A 9 DG C5 . 34832 1 73 . 1 . 1 9 9 DG C8 C 13 137.527 . . 1 . . 857 . A 9 DG C8 . 34832 1 74 . 1 . 1 10 10 DC H1' H 1 6.446 0.004 . 1 . . 783 . A 10 DC H1' . 34832 1 75 . 1 . 1 10 10 DC H2' H 1 2.417 0.004 . 1 . . 810 . A 10 DC H2' . 34832 1 76 . 1 . 1 10 10 DC H2'' H 1 2.744 0.003 . 1 . . 809 . A 10 DC H2'' . 34832 1 77 . 1 . 1 10 10 DC H3' H 1 5.049 0.002 . 1 . . 798 . A 10 DC H3' . 34832 1 78 . 1 . 1 10 10 DC H5 H 1 6.180 . . 1 . . 785 . A 10 DC H5 . 34832 1 79 . 1 . 1 10 10 DC H6 H 1 8.015 0.004 . 1 . . 782 . A 10 DC H6 . 34832 1 80 . 1 . 1 10 10 DC C6 C 13 144.306 . . 1 . . 844 . A 10 DC C6 . 34832 1 81 . 1 . 1 11 11 DG H1 H 1 11.747 0.003 . 1 . . 828 . A 11 DG H1 . 34832 1 82 . 1 . 1 11 11 DG H1' H 1 6.173 0.002 . 1 . . 752 . A 11 DG H1' . 34832 1 83 . 1 . 1 11 11 DG H2' H 1 2.406 0.003 . 1 . . 763 . A 11 DG H2' . 34832 1 84 . 1 . 1 11 11 DG H2'' H 1 2.919 0.002 . 1 . . 753 . A 11 DG H2'' . 34832 1 85 . 1 . 1 11 11 DG H3' H 1 5.131 0.001 . 1 . . 800 . A 11 DG H3' . 34832 1 86 . 1 . 1 11 11 DG H8 H 1 8.010 0.005 . 1 . . 754 . A 11 DG H8 . 34832 1 87 . 1 . 1 11 11 DG C5 C 13 117.382 0.006 . 1 . . 866 . A 11 DG C5 . 34832 1 88 . 1 . 1 11 11 DG C8 C 13 138.201 . . 1 . . 847 . A 11 DG C8 . 34832 1 89 . 1 . 1 12 12 DG H1 H 1 11.283 0.003 . 1 . . 829 . A 12 DG H1 . 34832 1 90 . 1 . 1 12 12 DG H1' H 1 6.252 0.003 . 1 . . 756 . A 12 DG H1' . 34832 1 91 . 1 . 1 12 12 DG H2' H 1 2.902 0.003 . 1 . . 762 . A 12 DG H2' . 34832 1 92 . 1 . 1 12 12 DG H2'' H 1 2.738 0.001 . 1 . . 761 . A 12 DG H2'' . 34832 1 93 . 1 . 1 12 12 DG H3' H 1 5.142 0.002 . 1 . . 787 . A 12 DG H3' . 34832 1 94 . 1 . 1 12 12 DG H8 H 1 7.874 0.003 . 1 . . 755 . A 12 DG H8 . 34832 1 95 . 1 . 1 12 12 DG C5 C 13 117.273 0.008 . 1 . . 870 . A 12 DG C5 . 34832 1 96 . 1 . 1 12 12 DG C8 C 13 137.890 . . 1 . . 849 . A 12 DG C8 . 34832 1 97 . 1 . 1 13 13 DC H1' H 1 6.325 0.003 . 1 . . 781 . A 13 DC H1' . 34832 1 98 . 1 . 1 13 13 DC H2' H 1 2.282 0.002 . 1 . . 811 . A 13 DC H2' . 34832 1 99 . 1 . 1 13 13 DC H2'' H 1 2.724 0.001 . 1 . . 812 . A 13 DC H2'' . 34832 1 100 . 1 . 1 13 13 DC H3' H 1 5.076 0.003 . 1 . . 779 . A 13 DC H3' . 34832 1 101 . 1 . 1 13 13 DC H5 H 1 6.171 . . 1 . . 784 . A 13 DC H5 . 34832 1 102 . 1 . 1 13 13 DC H6 H 1 8.034 0.004 . 1 . . 780 . A 13 DC H6 . 34832 1 103 . 1 . 1 13 13 DC C6 C 13 144.542 . . 1 . . 843 . A 13 DC C6 . 34832 1 104 . 1 . 1 14 14 DG H1 H 1 11.439 0.004 . 1 . . 827 . A 14 DG H1 . 34832 1 105 . 1 . 1 14 14 DG H1' H 1 6.085 0.002 . 1 . . 732 . A 14 DG H1' . 34832 1 106 . 1 . 1 14 14 DG H2' H 1 2.576 0.004 . 1 . . 736 . A 14 DG H2' . 34832 1 107 . 1 . 1 14 14 DG H2'' H 1 2.869 0.005 . 1 . . 735 . A 14 DG H2'' . 34832 1 108 . 1 . 1 14 14 DG H3' H 1 4.899 0.001 . 1 . . 788 . A 14 DG H3' . 34832 1 109 . 1 . 1 14 14 DG H8 H 1 8.260 0.005 . 1 . . 731 . A 14 DG H8 . 34832 1 110 . 1 . 1 14 14 DG C5 C 13 118.530 0.006 . 1 . . 864 . A 14 DG C5 . 34832 1 111 . 1 . 1 14 14 DG C8 C 13 138.675 . . 1 . . 842 . A 14 DG C8 . 34832 1 112 . 1 . 1 15 15 DG H1 H 1 11.198 0.004 . 1 . . 837 . A 15 DG H1 . 34832 1 113 . 1 . 1 15 15 DG H1' H 1 6.021 0.004 . 1 . . 734 . A 15 DG H1' . 34832 1 114 . 1 . 1 15 15 DG H2' H 1 2.640 0.003 . 1 . . 738 . A 15 DG H2' . 34832 1 115 . 1 . 1 15 15 DG H2'' H 1 2.848 0.003 . 1 . . 737 . A 15 DG H2'' . 34832 1 116 . 1 . 1 15 15 DG H3' H 1 5.031 0.002 . 1 . . 797 . A 15 DG H3' . 34832 1 117 . 1 . 1 15 15 DG H8 H 1 7.866 0.003 . 1 . . 733 . A 15 DG H8 . 34832 1 118 . 1 . 1 15 15 DG C5 C 13 116.532 0.003 . 1 . . 869 . A 15 DG C5 . 34832 1 119 . 1 . 1 15 15 DG C8 C 13 137.938 . . 1 . . 850 . A 15 DG C8 . 34832 1 120 . 1 . 1 16 16 DG H1 H 1 11.054 0.002 . 1 . . 838 . A 16 DG H1 . 34832 1 121 . 1 . 1 16 16 DG H1' H 1 5.835 0.004 . 1 . . 742 . A 16 DG H1' . 34832 1 122 . 1 . 1 16 16 DG H2' H 1 2.352 0.002 . 1 . . 740 . A 16 DG H2' . 34832 1 123 . 1 . 1 16 16 DG H2'' H 1 2.699 0.002 . 1 . . 741 . A 16 DG H2'' . 34832 1 124 . 1 . 1 16 16 DG H3' H 1 4.949 0.002 . 1 . . 801 . A 16 DG H3' . 34832 1 125 . 1 . 1 16 16 DG H8 H 1 7.407 0.003 . 1 . . 739 . A 16 DG H8 . 34832 1 126 . 1 . 1 16 16 DG C5 C 13 117.130 0.012 . 1 . . 867 . A 16 DG C5 . 34832 1 127 . 1 . 1 16 16 DG C8 C 13 136.747 . . 1 . . 863 . A 16 DG C8 . 34832 1 128 . 1 . 1 17 17 DG H1 H 1 12.689 0.005 . 1 . . 1242 . A 17 DG H1 . 34832 1 129 . 1 . 1 17 17 DG H1' H 1 5.532 0.005 . 1 . . 749 . A 17 DG H1' . 34832 1 130 . 1 . 1 17 17 DG H2' H 1 1.963 0.003 . 1 . . 748 . A 17 DG H2' . 34832 1 131 . 1 . 1 17 17 DG H2'' H 1 2.238 0.001 . 1 . . 747 . A 17 DG H2'' . 34832 1 132 . 1 . 1 17 17 DG H3' H 1 4.839 0.002 . 1 . . 802 . A 17 DG H3' . 34832 1 133 . 1 . 1 17 17 DG H8 H 1 7.327 0.002 . 1 . . 746 . A 17 DG H8 . 34832 1 134 . 1 . 1 17 17 DG C5 C 13 117.511 . . 1 . . 875 . A 17 DG C5 . 34832 1 135 . 1 . 1 17 17 DG C8 C 13 136.581 . . 1 . . 862 . A 17 DG C8 . 34832 1 136 . 1 . 1 18 18 DA H1' H 1 5.979 0.003 . 1 . . 730 . A 18 DA H1' . 34832 1 137 . 1 . 1 18 18 DA H2 H 1 7.360 0.004 . 1 . . 947 . A 18 DA H2 . 34832 1 138 . 1 . 1 18 18 DA H2' H 1 2.713 0.006 . 1 . . 751 . A 18 DA H2' . 34832 1 139 . 1 . 1 18 18 DA H2'' H 1 2.437 0.003 . 1 . . 879 . A 18 DA H2'' . 34832 1 140 . 1 . 1 18 18 DA H3' H 1 4.897 0.002 . 1 . . 789 . A 18 DA H3' . 34832 1 141 . 1 . 1 18 18 DA H8 H 1 8.281 0.002 . 1 . . 729 . A 18 DA H8 . 34832 1 142 . 1 . 1 18 18 DA C2 C 13 152.603 . . 1 . . 1102 . A 18 DA C2 . 34832 1 143 . 1 . 1 18 18 DA C8 C 13 142.165 . . 1 . . 841 . A 18 DA C8 . 34832 1 144 . 1 . 1 19 19 DC H1' H 1 5.796 0.005 . 1 . . 768 . A 19 DC H1' . 34832 1 145 . 1 . 1 19 19 DC H2' H 1 1.304 0.003 . 1 . . 767 . A 19 DC H2' . 34832 1 146 . 1 . 1 19 19 DC H2'' H 1 1.741 0.005 . 1 . . 766 . A 19 DC H2'' . 34832 1 147 . 1 . 1 19 19 DC H3' H 1 4.462 . . 1 . . 804 . A 19 DC H3' . 34832 1 148 . 1 . 1 19 19 DC H5 H 1 5.978 0.001 . 1 . . 765 . A 19 DC H5 . 34832 1 149 . 1 . 1 19 19 DC H6 H 1 7.510 0.004 . 1 . . 764 . A 19 DC H6 . 34832 1 150 . 1 . 1 19 19 DC C6 C 13 143.645 . . 1 . . 859 . A 19 DC C6 . 34832 1 151 . 1 . 1 20 20 DG H1' H 1 5.544 0.003 . 1 . . 777 . A 20 DG H1' . 34832 1 152 . 1 . 1 20 20 DG H2' H 1 2.313 0.003 . 1 . . 776 . A 20 DG H2' . 34832 1 153 . 1 . 1 20 20 DG H2'' H 1 1.977 0.002 . 1 . . 775 . A 20 DG H2'' . 34832 1 154 . 1 . 1 20 20 DG H3' H 1 4.190 0.003 . 1 . . 778 . A 20 DG H3' . 34832 1 155 . 1 . 1 20 20 DG H4' H 1 3.815 0.003 . 1 . . 964 . A 20 DG H4' . 34832 1 156 . 1 . 1 20 20 DG H5' H 1 3.016 0.003 . 2 . . 962 . A 20 DG H5' . 34832 1 157 . 1 . 1 20 20 DG H5'' H 1 3.503 0.002 . 2 . . 963 . A 20 DG H5'' . 34832 1 158 . 1 . 1 20 20 DG H8 H 1 7.207 0.003 . 1 . . 774 . A 20 DG H8 . 34832 1 159 . 1 . 1 20 20 DG C5 C 13 119.096 . . 1 . . 876 . A 20 DG C5 . 34832 1 160 . 1 . 1 20 20 DG C8 C 13 142.268 . . 1 . . 861 . A 20 DG C8 . 34832 1 161 . 1 . 1 21 21 DG H1' H 1 5.568 0.003 . 1 . . 769 . A 21 DG H1' . 34832 1 162 . 1 . 1 21 21 DG H2' H 1 2.180 0.005 . 1 . . 772 . A 21 DG H2' . 34832 1 163 . 1 . 1 21 21 DG H2'' H 1 0.612 0.005 . 1 . . 773 . A 21 DG H2'' . 34832 1 164 . 1 . 1 21 21 DG H3' H 1 4.547 0.001 . 1 . . 803 . A 21 DG H3' . 34832 1 165 . 1 . 1 21 21 DG H4' H 1 4.136 0.002 . 1 . . 960 . A 21 DG H4' . 34832 1 166 . 1 . 1 21 21 DG H8 H 1 7.506 0.003 . 1 . . 770 . A 21 DG H8 . 34832 1 167 . 1 . 1 21 21 DG C5 C 13 117.960 . . 1 . . 877 . A 21 DG C5 . 34832 1 168 . 1 . 1 21 21 DG C8 C 13 137.592 . . 1 . . 860 . A 21 DG C8 . 34832 1 169 . 1 . 1 22 22 DG H1 H 1 11.335 0.003 . 1 . . 836 . A 22 DG H1 . 34832 1 170 . 1 . 1 22 22 DG H1' H 1 6.515 0.003 . 1 . . 758 . A 22 DG H1' . 34832 1 171 . 1 . 1 22 22 DG H2' H 1 2.245 0.003 . 1 . . 759 . A 22 DG H2' . 34832 1 172 . 1 . 1 22 22 DG H2'' H 1 3.009 0.002 . 1 . . 760 . A 22 DG H2'' . 34832 1 173 . 1 . 1 22 22 DG H3' H 1 5.005 0.002 . 1 . . 799 . A 22 DG H3' . 34832 1 174 . 1 . 1 22 22 DG H4' H 1 4.787 0.002 . 1 . . 959 . A 22 DG H4' . 34832 1 175 . 1 . 1 22 22 DG H8 H 1 7.531 0.003 . 1 . . 757 . A 22 DG H8 . 34832 1 176 . 1 . 1 22 22 DG C5 C 13 117.873 0.006 . 1 . . 871 . A 22 DG C5 . 34832 1 177 . 1 . 1 22 22 DG C8 C 13 137.072 . . 1 . . 858 . A 22 DG C8 . 34832 1 178 . 1 . 1 23 23 DT H1' H 1 6.322 0.004 . 1 . . 745 . A 23 DT H1' . 34832 1 179 . 1 . 1 23 23 DT H2' H 1 2.360 0.003 . 1 . . 808 . A 23 DT H2' . 34832 1 180 . 1 . 1 23 23 DT H2'' H 1 2.360 0.008 . 1 . . 807 . A 23 DT H2'' . 34832 1 181 . 1 . 1 23 23 DT H3' H 1 4.626 . . 1 . . 806 . A 23 DT H3' . 34832 1 182 . 1 . 1 23 23 DT H6 H 1 7.747 0.003 . 1 . . 743 . A 23 DT H6 . 34832 1 183 . 1 . 1 23 23 DT H71 H 1 1.926 0.005 . 1 . . 744 . A 23 DT H71 . 34832 1 184 . 1 . 1 23 23 DT H72 H 1 1.926 0.005 . 1 . . 744 . A 23 DT H72 . 34832 1 185 . 1 . 1 23 23 DT H73 H 1 1.926 0.005 . 1 . . 744 . A 23 DT H73 . 34832 1 186 . 1 . 1 23 23 DT C6 C 13 140.136 . . 1 . . 853 . A 23 DT C6 . 34832 1 stop_ save_