data_31253 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31253 _Entry.Title ; Solution structure of the major PDGFRB promoter G-quadruplex with a broken-strand G21 fill-in ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-06-25 _Entry.Accession_date 2025-06-25 _Entry.Last_release_date 2025-07-25 _Entry.Original_release_date 2025-07-25 _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. Han Y. . . . 31253 2 J. Dickerhoff J. . . . 31253 3 D. Yang D. . . . 31253 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 31253 'G-quadruplex DNA' . 31253 PDGFRB . 31253 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31253 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 31253 '1H chemical shifts' 189 31253 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 . . 2026-08-21 . original BMRB . 31253 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9P9Y 'BMRB Entry Tracking System' 31253 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31253 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structures and Dynamics of the Major G-Quadruplex in the Human PDGFRB Gene Promoter: Insights into Vacancy G-Quadruplex Formation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Han Y. . . . 31253 1 2 J. Dickerhoff J. . . . 31253 1 3 D. Yang D. . . . 31253 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31253 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*AP*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*GP*CP*AP*GP*G)-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 X yes . . . . . . 31253 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31253 _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 X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AAGGGAGGGCGGCGGGGCAG G ; _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 21 _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 6684.297 _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 . 31253 1 2 . DA . 31253 1 3 . DG . 31253 1 4 . DG . 31253 1 5 . DG . 31253 1 6 . DA . 31253 1 7 . DG . 31253 1 8 . DG . 31253 1 9 . DG . 31253 1 10 . DC . 31253 1 11 . DG . 31253 1 12 . DG . 31253 1 13 . DC . 31253 1 14 . DG . 31253 1 15 . DG . 31253 1 16 . DG . 31253 1 17 . DG . 31253 1 18 . DC . 31253 1 19 . DA . 31253 1 20 . DG . 31253 1 21 . DG . 31253 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 31253 1 . DA 2 2 31253 1 . DG 3 3 31253 1 . DG 4 4 31253 1 . DG 5 5 31253 1 . DA 6 6 31253 1 . DG 7 7 31253 1 . DG 8 8 31253 1 . DG 9 9 31253 1 . DC 10 10 31253 1 . DG 11 11 31253 1 . DG 12 12 31253 1 . DC 13 13 31253 1 . DG 14 14 31253 1 . DG 15 15 31253 1 . DG 16 16 31253 1 . DG 17 17 31253 1 . DC 18 18 31253 1 . DA 19 19 31253 1 . DG 20 20 31253 1 . DG 21 21 31253 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 31253 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31253 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 31253 _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' . . . . . . . . . . . . . . . . 31253 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31253 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.06 mM DNA (5'-D(*AP*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*GP*CP*AP*GP*G)-3'), 75 mM potassium chloride, 25 mM potassium phosphate, 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 (5'-D(*AP*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*GP*CP*AP*GP*G)-3')" 'natural abundance' . . 1 $entity_1 . . 1.06 . . mM . . . . 31253 1 2 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 31253 1 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 31253 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 31253 _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' 100 . mM 31253 1 pH 7.0 . pH 31253 1 pressure 1 . atm 31253 1 temperature 283 . K 31253 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31253 _Sample_condition_list.ID 2 _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' 100 . mM 31253 2 pH 7.0 . pH 31253 2 pressure 1 . atm 31253 2 temperature 298 . K 31253 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31253 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31253 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31253 1 'peak picking' . 31253 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31253 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31253 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31253 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31253 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version . _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' . . 31253 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31253 3 'structure calculation' . 31253 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31253 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31253 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31253 4 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 31253 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31253 _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 III' . 800 . . . 31253 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 31253 _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' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31253 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31253 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31253 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 31253 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31253 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 31253 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 31253 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 31253 1 2 '2D 1H-1H NOESY' . . . 31253 1 3 '2D 1H-1H NOESY' . . . 31253 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 6.135 0.001 . 1 . . 2 . X 1 DA H1' . 31253 1 2 . 1 . 1 1 1 DA H2 H 1 7.831 0.0 . 1 . . 113 . X 1 DA H2 . 31253 1 3 . 1 . 1 1 1 DA H2' H 1 2.360 0.002 . 1 . . 9 . X 1 DA H2' . 31253 1 4 . 1 . 1 1 1 DA H2'' H 1 2.438 0.003 . 1 . . 10 . X 1 DA H2'' . 31253 1 5 . 1 . 1 1 1 DA H3' H 1 4.686 0.002 . 1 . . 152 . X 1 DA H3' . 31253 1 6 . 1 . 1 1 1 DA H4' H 1 4.041 0.002 . 1 . . 195 . X 1 DA H4' . 31253 1 7 . 1 . 1 1 1 DA H5' H 1 3.557 0.002 . 2 . . 236 . X 1 DA H5' . 31253 1 8 . 1 . 1 1 1 DA H5'' H 1 3.557 0.002 . 2 . . 237 . X 1 DA H5'' . 31253 1 9 . 1 . 1 1 1 DA H8 H 1 8.001 0.001 . 1 . . 1 . X 1 DA H8 . 31253 1 10 . 1 . 1 1 1 DA C1' C 13 88.373 . . 1 . . 144 . X 1 DA C1' . 31253 1 11 . 1 . 1 1 1 DA C2 C 13 154.217 . . 1 . . 114 . X 1 DA C2 . 31253 1 12 . 1 . 1 1 1 DA C2' C 13 40.819 . . 1 . . 516 . X 1 DA C2' . 31253 1 13 . 1 . 1 1 1 DA C3' C 13 79.201 . . 1 . . 187 . X 1 DA C3' . 31253 1 14 . 1 . 1 1 1 DA C4' C 13 89.847 . . 1 . . 198 . X 1 DA C4' . 31253 1 15 . 1 . 1 1 1 DA C5' C 13 64.543 . . 1 . . 276 . X 1 DA C5' . 31253 1 16 . 1 . 1 1 1 DA C8 C 13 142.941 . . 1 . . 81 . X 1 DA C8 . 31253 1 17 . 1 . 1 2 2 DA H1' H 1 5.917 0.002 . 1 . . 4 . X 2 DA H1' . 31253 1 18 . 1 . 1 2 2 DA H2 H 1 7.845 0.001 . 1 . . 91 . X 2 DA H2 . 31253 1 19 . 1 . 1 2 2 DA H2' H 1 2.258 0.003 . 1 . . 12 . X 2 DA H2' . 31253 1 20 . 1 . 1 2 2 DA H2'' H 1 2.598 0.001 . 1 . . 11 . X 2 DA H2'' . 31253 1 21 . 1 . 1 2 2 DA H3' H 1 4.850 0.001 . 1 . . 153 . X 2 DA H3' . 31253 1 22 . 1 . 1 2 2 DA H4' H 1 4.144 0.002 . 1 . . 196 . X 2 DA H4' . 31253 1 23 . 1 . 1 2 2 DA H5' H 1 3.548 0.004 . 2 . . 238 . X 2 DA H5' . 31253 1 24 . 1 . 1 2 2 DA H5'' H 1 3.871 0.002 . 2 . . 239 . X 2 DA H5'' . 31253 1 25 . 1 . 1 2 2 DA H8 H 1 7.917 0.001 . 1 . . 3 . X 2 DA H8 . 31253 1 26 . 1 . 1 2 2 DA C1' C 13 87.283 . . 1 . . 140 . X 2 DA C1' . 31253 1 27 . 1 . 1 2 2 DA C2 C 13 154.600 . . 1 . . 112 . X 2 DA C2 . 31253 1 28 . 1 . 1 2 2 DA C2' C 13 42.394 0.001 . 1 . . 519 . X 2 DA C2' . 31253 1 29 . 1 . 1 2 2 DA C4' C 13 86.712 . . 1 . . 199 . X 2 DA C4' . 31253 1 30 . 1 . 1 2 2 DA C5' C 13 68.104 0.006 . 1 . . 277 . X 2 DA C5' . 31253 1 31 . 1 . 1 2 2 DA C8 C 13 141.038 . . 1 . . 82 . X 2 DA C8 . 31253 1 32 . 1 . 1 3 3 DG H1 H 1 11.855 0.001 . 1 . . 117 . X 3 DG H1 . 31253 1 33 . 1 . 1 3 3 DG H1' H 1 6.114 0.001 . 1 . . 6 . X 3 DG H1' . 31253 1 34 . 1 . 1 3 3 DG H2' H 1 2.809 0.002 . 1 . . 13 . X 3 DG H2' . 31253 1 35 . 1 . 1 3 3 DG H2'' H 1 3.062 0.001 . 1 . . 14 . X 3 DG H2'' . 31253 1 36 . 1 . 1 3 3 DG H3' H 1 5.004 0.002 . 1 . . 154 . X 3 DG H3' . 31253 1 37 . 1 . 1 3 3 DG H4' H 1 4.495 0.001 . 1 . . 197 . X 3 DG H4' . 31253 1 38 . 1 . 1 3 3 DG H5' H 1 4.025 0.002 . 2 . . 240 . X 3 DG H5' . 31253 1 39 . 1 . 1 3 3 DG H5'' H 1 4.156 0.002 . 2 . . 241 . X 3 DG H5'' . 31253 1 40 . 1 . 1 3 3 DG H8 H 1 8.042 0.001 . 1 . . 5 . X 3 DG H8 . 31253 1 41 . 1 . 1 3 3 DG C1' C 13 84.431 . . 1 . . 142 . X 3 DG C1' . 31253 1 42 . 1 . 1 3 3 DG C2' C 13 39.915 . . 1 . . 521 . X 3 DG C2' . 31253 1 43 . 1 . 1 3 3 DG C3' C 13 79.779 . . 1 . . 180 . X 3 DG C3' . 31253 1 44 . 1 . 1 3 3 DG C4' C 13 88.428 . . 1 . . 200 . X 3 DG C4' . 31253 1 45 . 1 . 1 3 3 DG C5' C 13 69.747 0.006 . 1 . . 279 . X 3 DG C5' . 31253 1 46 . 1 . 1 3 3 DG C8 C 13 137.928 . . 1 . . 79 . X 3 DG C8 . 31253 1 47 . 1 . 1 4 4 DG H1 H 1 11.287 0.002 . 1 . . 118 . X 4 DG H1 . 31253 1 48 . 1 . 1 4 4 DG H1' H 1 6.224 0.002 . 1 . . 8 . X 4 DG H1' . 31253 1 49 . 1 . 1 4 4 DG H2' H 1 2.732 0.002 . 1 . . 15 . X 4 DG H2' . 31253 1 50 . 1 . 1 4 4 DG H2'' H 1 3.005 0.002 . 1 . . 16 . X 4 DG H2'' . 31253 1 51 . 1 . 1 4 4 DG H3' H 1 5.081 0.001 . 1 . . 155 . X 4 DG H3' . 31253 1 52 . 1 . 1 4 4 DG H4' H 1 4.599 0.002 . 1 . . 160 . X 4 DG H4' . 31253 1 53 . 1 . 1 4 4 DG H5' H 1 4.322 0.001 . 2 . . 242 . X 4 DG H5' . 31253 1 54 . 1 . 1 4 4 DG H5'' H 1 4.358 0.002 . 2 . . 243 . X 4 DG H5'' . 31253 1 55 . 1 . 1 4 4 DG H8 H 1 7.791 0.001 . 1 . . 7 . X 4 DG H8 . 31253 1 56 . 1 . 1 4 4 DG C1' C 13 84.413 . . 1 . . 149 . X 4 DG C1' . 31253 1 57 . 1 . 1 4 4 DG C2' C 13 42.505 0.003 . 1 . . 522 . X 4 DG C2' . 31253 1 58 . 1 . 1 4 4 DG C3' C 13 79.310 . . 1 . . 186 . X 4 DG C3' . 31253 1 59 . 1 . 1 4 4 DG C4' C 13 87.204 . . 1 . . 201 . X 4 DG C4' . 31253 1 60 . 1 . 1 4 4 DG C5' C 13 68.763 0.003 . 1 . . 293 . X 4 DG C5' . 31253 1 61 . 1 . 1 4 4 DG C8 C 13 137.253 . . 1 . . 88 . X 4 DG C8 . 31253 1 62 . 1 . 1 5 5 DG H1 H 1 11.115 0.001 . 1 . . 119 . X 5 DG H1 . 31253 1 63 . 1 . 1 5 5 DG H1' H 1 6.482 0.002 . 1 . . 18 . X 5 DG H1' . 31253 1 64 . 1 . 1 5 5 DG H2' H 1 2.644 0.001 . 1 . . 19 . X 5 DG H2' . 31253 1 65 . 1 . 1 5 5 DG H2'' H 1 2.780 0.002 . 1 . . 20 . X 5 DG H2'' . 31253 1 66 . 1 . 1 5 5 DG H3' H 1 5.178 0.001 . 1 . . 156 . X 5 DG H3' . 31253 1 67 . 1 . 1 5 5 DG H4' H 1 4.662 0.001 . 1 . . 172 . X 5 DG H4' . 31253 1 68 . 1 . 1 5 5 DG H5' H 1 4.370 0.002 . 2 . . 244 . X 5 DG H5' . 31253 1 69 . 1 . 1 5 5 DG H5'' H 1 4.434 0.002 . 2 . . 245 . X 5 DG H5'' . 31253 1 70 . 1 . 1 5 5 DG H8 H 1 7.825 0.001 . 1 . . 17 . X 5 DG H8 . 31253 1 71 . 1 . 1 5 5 DG C1' C 13 85.039 . . 1 . . 132 . X 5 DG C1' . 31253 1 72 . 1 . 1 5 5 DG C2' C 13 41.593 . . 1 . . 532 . X 5 DG C2' . 31253 1 73 . 1 . 1 5 5 DG C3' C 13 81.008 . . 1 . . 175 . X 5 DG C3' . 31253 1 74 . 1 . 1 5 5 DG C4' C 13 85.603 . . 1 . . 202 . X 5 DG C4' . 31253 1 75 . 1 . 1 5 5 DG C5' C 13 68.986 . . 1 . . 291 . X 5 DG C5' . 31253 1 76 . 1 . 1 5 5 DG C8 C 13 137.498 . . 1 . . 92 . X 5 DG C8 . 31253 1 77 . 1 . 1 6 6 DA H1' H 1 6.694 0.002 . 1 . . 22 . X 6 DA H1' . 31253 1 78 . 1 . 1 6 6 DA H2 H 1 8.331 0.0 . 1 . . 111 . X 6 DA H2 . 31253 1 79 . 1 . 1 6 6 DA H2' H 1 2.935 0.002 . 1 . . 23 . X 6 DA H2' . 31253 1 80 . 1 . 1 6 6 DA H2'' H 1 2.935 0.002 . 1 . . 24 . X 6 DA H2'' . 31253 1 81 . 1 . 1 6 6 DA H3' H 1 5.240 0.002 . 1 . . 157 . X 6 DA H3' . 31253 1 82 . 1 . 1 6 6 DA H4' H 1 4.730 0.003 . 1 . . 203 . X 6 DA H4' . 31253 1 83 . 1 . 1 6 6 DA H5' H 1 4.334 0.002 . 1 . . 246 . X 6 DA H5' . 31253 1 84 . 1 . 1 6 6 DA H5'' H 1 4.334 0.002 . 1 . . 247 . X 6 DA H5'' . 31253 1 85 . 1 . 1 6 6 DA H8 H 1 8.560 0.002 . 1 . . 21 . X 6 DA H8 . 31253 1 86 . 1 . 1 6 6 DA C1' C 13 86.505 . . 1 . . 131 . X 6 DA C1' . 31253 1 87 . 1 . 1 6 6 DA C2 C 13 155.466 . . 1 . . 110 . X 6 DA C2 . 31253 1 88 . 1 . 1 6 6 DA C2' C 13 42.286 . . 1 . . 523 . X 6 DA C2' . 31253 1 89 . 1 . 1 6 6 DA C3' C 13 79.322 . . 1 . . 173 . X 6 DA C3' . 31253 1 90 . 1 . 1 6 6 DA C4' C 13 87.602 . . 1 . . 204 . X 6 DA C4' . 31253 1 91 . 1 . 1 6 6 DA C5' C 13 68.068 . . 1 . . 290 . X 6 DA C5' . 31253 1 92 . 1 . 1 6 6 DA C8 C 13 142.460 . . 1 . . 89 . X 6 DA C8 . 31253 1 93 . 1 . 1 7 7 DG H1 H 1 11.501 0.001 . 1 . . 125 . X 7 DG H1 . 31253 1 94 . 1 . 1 7 7 DG H1' H 1 6.101 0.001 . 1 . . 31 . X 7 DG H1' . 31253 1 95 . 1 . 1 7 7 DG H2' H 1 2.465 0.003 . 1 . . 32 . X 7 DG H2' . 31253 1 96 . 1 . 1 7 7 DG H2'' H 1 2.919 0.001 . 1 . . 33 . X 7 DG H2'' . 31253 1 97 . 1 . 1 7 7 DG H3' H 1 5.135 0.001 . 1 . . 158 . X 7 DG H3' . 31253 1 98 . 1 . 1 7 7 DG H4' H 1 4.510 0.002 . 1 . . 205 . X 7 DG H4' . 31253 1 99 . 1 . 1 7 7 DG H5' H 1 4.324 0.005 . 2 . . 248 . X 7 DG H5' . 31253 1 100 . 1 . 1 7 7 DG H5'' H 1 4.414 0.001 . 2 . . 249 . X 7 DG H5'' . 31253 1 101 . 1 . 1 7 7 DG H8 H 1 7.965 0.001 . 1 . . 30 . X 7 DG H8 . 31253 1 102 . 1 . 1 7 7 DG C1' C 13 87.210 . . 1 . . 145 . X 7 DG C1' . 31253 1 103 . 1 . 1 7 7 DG C2' C 13 43.915 . . 1 . . 515 . X 7 DG C2' . 31253 1 104 . 1 . 1 7 7 DG C3' C 13 78.852 . . 1 . . 178 . X 7 DG C3' . 31253 1 105 . 1 . 1 7 7 DG C4' C 13 87.222 . . 1 . . 210 . X 7 DG C4' . 31253 1 106 . 1 . 1 7 7 DG C5' C 13 67.958 . . 1 . . 285 . X 7 DG C5' . 31253 1 107 . 1 . 1 7 7 DG C8 C 13 137.283 . . 1 . . 84 . X 7 DG C8 . 31253 1 108 . 1 . 1 8 8 DG H1 H 1 11.427 0.001 . 1 . . 124 . X 8 DG H1 . 31253 1 109 . 1 . 1 8 8 DG H1' H 1 6.197 0.002 . 1 . . 35 . X 8 DG H1' . 31253 1 110 . 1 . 1 8 8 DG H2' H 1 2.656 0.002 . 1 . . 36 . X 8 DG H2' . 31253 1 111 . 1 . 1 8 8 DG H2'' H 1 2.961 0.002 . 1 . . 37 . X 8 DG H2'' . 31253 1 112 . 1 . 1 8 8 DG H3' H 1 5.089 0.001 . 1 . . 193 . X 8 DG H3' . 31253 1 113 . 1 . 1 8 8 DG H4' H 1 4.595 0.002 . 1 . . 206 . X 8 DG H4' . 31253 1 114 . 1 . 1 8 8 DG H5' H 1 4.297 0.002 . 2 . . 275 . X 8 DG H5' . 31253 1 115 . 1 . 1 8 8 DG H5'' H 1 4.297 0.002 . 2 . . 533 . X 8 DG H5'' . 31253 1 116 . 1 . 1 8 8 DG H8 H 1 7.883 0.001 . 1 . . 34 . X 8 DG H8 . 31253 1 117 . 1 . 1 8 8 DG C1' C 13 84.467 . . 1 . . 148 . X 8 DG C1' . 31253 1 118 . 1 . 1 8 8 DG C2' C 13 43.111 . . 1 . . 524 . X 8 DG C2' . 31253 1 119 . 1 . 1 8 8 DG C3' C 13 79.480 . . 1 . . 194 . X 8 DG C3' . 31253 1 120 . 1 . 1 8 8 DG C4' C 13 87.180 . . 1 . . 208 . X 8 DG C4' . 31253 1 121 . 1 . 1 8 8 DG C5' C 13 68.426 . . 1 . . 292 . X 8 DG C5' . 31253 1 122 . 1 . 1 8 8 DG C8 C 13 138.071 . . 1 . . 85 . X 8 DG C8 . 31253 1 123 . 1 . 1 9 9 DG H1 H 1 10.463 0.002 . 1 . . 126 . X 9 DG H1 . 31253 1 124 . 1 . 1 9 9 DG H1' H 1 6.420 0.002 . 1 . . 39 . X 9 DG H1' . 31253 1 125 . 1 . 1 9 9 DG H2' H 1 2.777 0.002 . 1 . . 41 . X 9 DG H2' . 31253 1 126 . 1 . 1 9 9 DG H2'' H 1 2.637 0.003 . 1 . . 40 . X 9 DG H2'' . 31253 1 127 . 1 . 1 9 9 DG H3' H 1 5.136 0.001 . 1 . . 159 . X 9 DG H3' . 31253 1 128 . 1 . 1 9 9 DG H4' H 1 4.659 0.002 . 1 . . 207 . X 9 DG H4' . 31253 1 129 . 1 . 1 9 9 DG H5' H 1 4.327 0.002 . 2 . . 250 . X 9 DG H5' . 31253 1 130 . 1 . 1 9 9 DG H5'' H 1 4.368 0.003 . 2 . . 251 . X 9 DG H5'' . 31253 1 131 . 1 . 1 9 9 DG H8 H 1 7.824 0.001 . 1 . . 38 . X 9 DG H8 . 31253 1 132 . 1 . 1 9 9 DG C1' C 13 84.850 . . 1 . . 136 . X 9 DG C1' . 31253 1 133 . 1 . 1 9 9 DG C2' C 13 40.996 . . 1 . . 531 . X 9 DG C2' . 31253 1 134 . 1 . 1 9 9 DG C3' C 13 81.297 . . 1 . . 179 . X 9 DG C3' . 31253 1 135 . 1 . 1 9 9 DG C4' C 13 85.352 . . 1 . . 209 . X 9 DG C4' . 31253 1 136 . 1 . 1 9 9 DG C5' C 13 69.231 . . 1 . . 301 . X 9 DG C5' . 31253 1 137 . 1 . 1 9 9 DG C8 C 13 137.479 . . 1 . . 90 . X 9 DG C8 . 31253 1 138 . 1 . 1 10 10 DC H1' H 1 6.482 0.0 . 1 . . 43 . X 10 DC H1' . 31253 1 139 . 1 . 1 10 10 DC H2' H 1 2.450 0.002 . 1 . . 44 . X 10 DC H2' . 31253 1 140 . 1 . 1 10 10 DC H2'' H 1 2.780 0.001 . 1 . . 45 . X 10 DC H2'' . 31253 1 141 . 1 . 1 10 10 DC H3' H 1 5.082 0.001 . 1 . . 161 . X 10 DC H3' . 31253 1 142 . 1 . 1 10 10 DC H4' H 1 4.521 0.005 . 1 . . 234 . X 10 DC H4' . 31253 1 143 . 1 . 1 10 10 DC H5 H 1 6.197 0.001 . 1 . . 50 . X 10 DC H5 . 31253 1 144 . 1 . 1 10 10 DC H5' H 1 4.309 0.001 . 2 . . 252 . X 10 DC H5' . 31253 1 145 . 1 . 1 10 10 DC H5'' H 1 4.412 0.001 . 2 . . 253 . X 10 DC H5'' . 31253 1 146 . 1 . 1 10 10 DC H6 H 1 8.021 0.001 . 1 . . 42 . X 10 DC H6 . 31253 1 147 . 1 . 1 10 10 DC C1' C 13 88.468 . . 1 . . 133 . X 10 DC C1' . 31253 1 148 . 1 . 1 10 10 DC C2' C 13 42.130 . . 1 . . 520 . X 10 DC C2' . 31253 1 149 . 1 . 1 10 10 DC C3' C 13 77.600 . . 1 . . 185 . X 10 DC C3' . 31253 1 150 . 1 . 1 10 10 DC C4' C 13 87.881 . . 1 . . 235 . X 10 DC C4' . 31253 1 151 . 1 . 1 10 10 DC C5 C 13 99.374 . . 1 . . 510 . X 10 DC C5 . 31253 1 152 . 1 . 1 10 10 DC C5' C 13 67.393 0.004 . 1 . . 289 . X 10 DC C5' . 31253 1 153 . 1 . 1 10 10 DC C6 C 13 144.056 . . 1 . . 78 . X 10 DC C6 . 31253 1 154 . 1 . 1 11 11 DG H1 H 1 11.669 0.001 . 1 . . 120 . X 11 DG H1 . 31253 1 155 . 1 . 1 11 11 DG H1' H 1 6.221 0.001 . 1 . . 49 . X 11 DG H1' . 31253 1 156 . 1 . 1 11 11 DG H2' H 1 2.953 0.002 . 1 . . 48 . X 11 DG H2' . 31253 1 157 . 1 . 1 11 11 DG H2'' H 1 2.408 0.003 . 1 . . 47 . X 11 DG H2'' . 31253 1 158 . 1 . 1 11 11 DG H3' H 1 5.181 0.001 . 1 . . 162 . X 11 DG H3' . 31253 1 159 . 1 . 1 11 11 DG H4' H 1 4.523 0.001 . 1 . . 231 . X 11 DG H4' . 31253 1 160 . 1 . 1 11 11 DG H5' H 1 4.220 0.002 . 2 . . 254 . X 11 DG H5' . 31253 1 161 . 1 . 1 11 11 DG H5'' H 1 4.357 0.002 . 2 . . 255 . X 11 DG H5'' . 31253 1 162 . 1 . 1 11 11 DG H8 H 1 8.025 0.001 . 1 . . 46 . X 11 DG H8 . 31253 1 163 . 1 . 1 11 11 DG C1' C 13 86.593 . . 1 . . 150 . X 11 DG C1' . 31253 1 164 . 1 . 1 11 11 DG C2' C 13 44.082 . . 1 . . 525 . X 11 DG C2' . 31253 1 165 . 1 . 1 11 11 DG C3' C 13 81.008 . . 1 . . 176 . X 11 DG C3' . 31253 1 166 . 1 . 1 11 11 DG C4' C 13 87.180 . . 1 . . 232 . X 11 DG C4' . 31253 1 167 . 1 . 1 11 11 DG C5' C 13 68.697 0.003 . 1 . . 294 . X 11 DG C5' . 31253 1 168 . 1 . 1 11 11 DG C8 C 13 137.918 . . 1 . . 80 . X 11 DG C8 . 31253 1 169 . 1 . 1 12 12 DG H1 H 1 11.222 0.001 . 1 . . 122 . X 12 DG H1 . 31253 1 170 . 1 . 1 12 12 DG H1' H 1 6.229 0.001 . 1 . . 52 . X 12 DG H1' . 31253 1 171 . 1 . 1 12 12 DG H2' H 1 2.646 0.002 . 1 . . 53 . X 12 DG H2' . 31253 1 172 . 1 . 1 12 12 DG H2'' H 1 2.916 0.002 . 1 . . 54 . X 12 DG H2'' . 31253 1 173 . 1 . 1 12 12 DG H3' H 1 5.174 0.002 . 1 . . 171 . X 12 DG H3' . 31253 1 174 . 1 . 1 12 12 DG H4' H 1 4.654 0.002 . 1 . . 229 . X 12 DG H4' . 31253 1 175 . 1 . 1 12 12 DG H5' H 1 4.218 0.004 . 2 . . 256 . X 12 DG H5' . 31253 1 176 . 1 . 1 12 12 DG H5'' H 1 4.364 0.001 . 2 . . 257 . X 12 DG H5'' . 31253 1 177 . 1 . 1 12 12 DG H8 H 1 7.875 0.001 . 1 . . 51 . X 12 DG H8 . 31253 1 178 . 1 . 1 12 12 DG C1' C 13 84.213 . . 1 . . 151 . X 12 DG C1' . 31253 1 179 . 1 . 1 12 12 DG C2' C 13 41.468 . . 1 . . 526 . X 12 DG C2' . 31253 1 180 . 1 . 1 12 12 DG C3' C 13 79.430 . . 1 . . 174 . X 12 DG C3' . 31253 1 181 . 1 . 1 12 12 DG C4' C 13 86.806 . . 1 . . 230 . X 12 DG C4' . 31253 1 182 . 1 . 1 12 12 DG C5' C 13 69.245 0.003 . 1 . . 300 . X 12 DG C5' . 31253 1 183 . 1 . 1 12 12 DG C8 C 13 137.662 . . 1 . . 87 . X 12 DG C8 . 31253 1 184 . 1 . 1 13 13 DC H1' H 1 6.500 0.002 . 1 . . 26 . X 13 DC H1' . 31253 1 185 . 1 . 1 13 13 DC H2' H 1 2.384 0.003 . 1 . . 28 . X 13 DC H2' . 31253 1 186 . 1 . 1 13 13 DC H2'' H 1 2.787 0.002 . 1 . . 29 . X 13 DC H2'' . 31253 1 187 . 1 . 1 13 13 DC H3' H 1 5.118 0.001 . 1 . . 164 . X 13 DC H3' . 31253 1 188 . 1 . 1 13 13 DC H4' H 1 4.624 0.002 . 1 . . 211 . X 13 DC H4' . 31253 1 189 . 1 . 1 13 13 DC H5 H 1 6.220 0.001 . 1 . . 27 . X 13 DC H5 . 31253 1 190 . 1 . 1 13 13 DC H5' H 1 4.375 0.001 . 2 . . 258 . X 13 DC H5' . 31253 1 191 . 1 . 1 13 13 DC H5'' H 1 4.526 0.001 . 2 . . 259 . X 13 DC H5'' . 31253 1 192 . 1 . 1 13 13 DC H6 H 1 8.080 0.001 . 1 . . 25 . X 13 DC H6 . 31253 1 193 . 1 . 1 13 13 DC C1' C 13 89.225 . . 1 . . 134 . X 13 DC C1' . 31253 1 194 . 1 . 1 13 13 DC C2' C 13 42.079 . . 1 . . 517 . X 13 DC C2' . 31253 1 195 . 1 . 1 13 13 DC C3' C 13 79.828 . . 1 . . 177 . X 13 DC C3' . 31253 1 196 . 1 . 1 13 13 DC C4' C 13 88.289 . . 1 . . 212 . X 13 DC C4' . 31253 1 197 . 1 . 1 13 13 DC C5 C 13 99.426 . . 1 . . 511 . X 13 DC C5 . 31253 1 198 . 1 . 1 13 13 DC C5' C 13 68.704 . . 1 . . 287 . X 13 DC C5' . 31253 1 199 . 1 . 1 13 13 DC C6 C 13 144.230 . . 1 . . 77 . X 13 DC C6 . 31253 1 200 . 1 . 1 14 14 DG H1 H 1 11.355 0.001 . 1 . . 129 . X 14 DG H1 . 31253 1 201 . 1 . 1 14 14 DG H1' H 1 6.045 0.001 . 1 . . 56 . X 14 DG H1' . 31253 1 202 . 1 . 1 14 14 DG H2' H 1 2.590 0.003 . 1 . . 57 . X 14 DG H2' . 31253 1 203 . 1 . 1 14 14 DG H2'' H 1 2.824 0.003 . 1 . . 58 . X 14 DG H2'' . 31253 1 204 . 1 . 1 14 14 DG H3' H 1 4.888 0.002 . 1 . . 163 . X 14 DG H3' . 31253 1 205 . 1 . 1 14 14 DG H4' H 1 4.546 0.001 . 1 . . 213 . X 14 DG H4' . 31253 1 206 . 1 . 1 14 14 DG H5' H 1 4.410 0.0 . 2 . . 260 . X 14 DG H5' . 31253 1 207 . 1 . 1 14 14 DG H5'' H 1 4.293 0.001 . 2 . . 261 . X 14 DG H5'' . 31253 1 208 . 1 . 1 14 14 DG H8 H 1 8.192 0.001 . 1 . . 55 . X 14 DG H8 . 31253 1 209 . 1 . 1 14 14 DG C1' C 13 88.391 . . 1 . . 143 . X 14 DG C1' . 31253 1 210 . 1 . 1 14 14 DG C2' C 13 43.252 . . 1 . . 514 . X 14 DG C2' . 31253 1 211 . 1 . 1 14 14 DG C3' C 13 77.539 . . 1 . . 183 . X 14 DG C3' . 31253 1 212 . 1 . 1 14 14 DG C4' C 13 87.169 . . 1 . . 216 . X 14 DG C4' . 31253 1 213 . 1 . 1 14 14 DG C5' C 13 68.925 . . 1 . . 286 . X 14 DG C5' . 31253 1 214 . 1 . 1 14 14 DG C8 C 13 138.245 . . 1 . . 76 . X 14 DG C8 . 31253 1 215 . 1 . 1 15 15 DG H1 H 1 11.396 0.001 . 1 . . 127 . X 15 DG H1 . 31253 1 216 . 1 . 1 15 15 DG H1' H 1 6.073 0.002 . 1 . . 60 . X 15 DG H1' . 31253 1 217 . 1 . 1 15 15 DG H2' H 1 2.671 0.001 . 1 . . 61 . X 15 DG H2' . 31253 1 218 . 1 . 1 15 15 DG H2'' H 1 2.804 0.002 . 1 . . 62 . X 15 DG H2'' . 31253 1 219 . 1 . 1 15 15 DG H3' H 1 5.071 0.001 . 1 . . 165 . X 15 DG H3' . 31253 1 220 . 1 . 1 15 15 DG H4' H 1 4.587 0.002 . 1 . . 214 . X 15 DG H4' . 31253 1 221 . 1 . 1 15 15 DG H5' H 1 4.231 0.002 . 2 . . 302 . X 15 DG H5' . 31253 1 222 . 1 . 1 15 15 DG H5'' H 1 4.280 0.001 . 2 . . 304 . X 15 DG H5'' . 31253 1 223 . 1 . 1 15 15 DG H8 H 1 7.878 0.001 . 1 . . 59 . X 15 DG H8 . 31253 1 224 . 1 . 1 15 15 DG C1' C 13 84.776 . . 1 . . 146 . X 15 DG C1' . 31253 1 225 . 1 . 1 15 15 DG C2' C 13 43.087 0.003 . 1 . . 527 . X 15 DG C2' . 31253 1 226 . 1 . 1 15 15 DG C3' C 13 80.803 . . 1 . . 184 . X 15 DG C3' . 31253 1 227 . 1 . 1 15 15 DG C4' C 13 87.518 . . 1 . . 217 . X 15 DG C4' . 31253 1 228 . 1 . 1 15 15 DG C5' C 13 68.920 0.003 . 1 . . 303 . X 15 DG C5' . 31253 1 229 . 1 . 1 15 15 DG C8 C 13 137.856 . . 1 . . 86 . X 15 DG C8 . 31253 1 230 . 1 . 1 16 16 DG H1 H 1 11.324 0.001 . 1 . . 130 . X 16 DG H1 . 31253 1 231 . 1 . 1 16 16 DG H1' H 1 6.064 0.001 . 1 . . 64 . X 16 DG H1' . 31253 1 232 . 1 . 1 16 16 DG H2' H 1 2.481 0.002 . 1 . . 65 . X 16 DG H2' . 31253 1 233 . 1 . 1 16 16 DG H2'' H 1 2.859 0.001 . 1 . . 66 . X 16 DG H2'' . 31253 1 234 . 1 . 1 16 16 DG H3' H 1 5.024 0.001 . 1 . . 166 . X 16 DG H3' . 31253 1 235 . 1 . 1 16 16 DG H4' H 1 4.508 0.001 . 1 . . 215 . X 16 DG H4' . 31253 1 236 . 1 . 1 16 16 DG H5' H 1 4.340 0.003 . 2 . . 263 . X 16 DG H5' . 31253 1 237 . 1 . 1 16 16 DG H5'' H 1 4.164 0.001 . 2 . . 264 . X 16 DG H5'' . 31253 1 238 . 1 . 1 16 16 DG H8 H 1 7.465 0.001 . 1 . . 63 . X 16 DG H8 . 31253 1 239 . 1 . 1 16 16 DG C1' C 13 84.486 . . 1 . . 147 . X 16 DG C1' . 31253 1 240 . 1 . 1 16 16 DG C2' C 13 40.210 0.003 . 1 . . 528 . X 16 DG C2' . 31253 1 241 . 1 . 1 16 16 DG C3' C 13 80.201 . . 1 . . 181 . X 16 DG C3' . 31253 1 242 . 1 . 1 16 16 DG C4' C 13 87.380 . . 1 . . 218 . X 16 DG C4' . 31253 1 243 . 1 . 1 16 16 DG C5' C 13 69.368 . . 1 . . 284 . X 16 DG C5' . 31253 1 244 . 1 . 1 16 16 DG C8 C 13 136.727 . . 1 . . 94 . X 16 DG C8 . 31253 1 245 . 1 . 1 17 17 DG H1 H 1 12.853 0.002 . 1 . . 128 . X 17 DG H1 . 31253 1 246 . 1 . 1 17 17 DG H1' H 1 5.840 0.002 . 1 . . 68 . X 17 DG H1' . 31253 1 247 . 1 . 1 17 17 DG H2' H 1 2.535 0.003 . 1 . . 70 . X 17 DG H2' . 31253 1 248 . 1 . 1 17 17 DG H2'' H 1 2.535 0.003 . 1 . . 69 . X 17 DG H2'' . 31253 1 249 . 1 . 1 17 17 DG H3' H 1 4.957 0.001 . 1 . . 167 . X 17 DG H3' . 31253 1 250 . 1 . 1 17 17 DG H4' H 1 4.291 0.001 . 1 . . 219 . X 17 DG H4' . 31253 1 251 . 1 . 1 17 17 DG H5' H 1 4.201 0.002 . 2 . . 265 . X 17 DG H5' . 31253 1 252 . 1 . 1 17 17 DG H5'' H 1 4.292 0.002 . 2 . . 266 . X 17 DG H5'' . 31253 1 253 . 1 . 1 17 17 DG H8 H 1 7.673 0.001 . 1 . . 67 . X 17 DG H8 . 31253 1 254 . 1 . 1 17 17 DG H21 H 1 5.863 0.003 . 1 . . 305 . X 17 DG H21 . 31253 1 255 . 1 . 1 17 17 DG C1' C 13 83.559 . . 1 . . 137 . X 17 DG C1' . 31253 1 256 . 1 . 1 17 17 DG C2' C 13 41.121 . . 1 . . 529 . X 17 DG C2' . 31253 1 257 . 1 . 1 17 17 DG C3' C 13 76.672 . . 1 . . 182 . X 17 DG C3' . 31253 1 258 . 1 . 1 17 17 DG C4' C 13 85.893 . . 1 . . 220 . X 17 DG C4' . 31253 1 259 . 1 . 1 17 17 DG C5' C 13 66.886 . . 1 . . 283 . X 17 DG C5' . 31253 1 260 . 1 . 1 17 17 DG C8 C 13 137.870 . . 1 . . 93 . X 17 DG C8 . 31253 1 261 . 1 . 1 18 18 DC H1' H 1 5.924 0.001 . 1 . . 72 . X 18 DC H1' . 31253 1 262 . 1 . 1 18 18 DC H2' H 1 1.615 0.003 . 1 . . 73 . X 18 DC H2' . 31253 1 263 . 1 . 1 18 18 DC H2'' H 1 1.976 0.002 . 1 . . 74 . X 18 DC H2'' . 31253 1 264 . 1 . 1 18 18 DC H3' H 1 4.414 0.002 . 1 . . 168 . X 18 DC H3' . 31253 1 265 . 1 . 1 18 18 DC H4' H 1 4.122 0.002 . 1 . . 221 . X 18 DC H4' . 31253 1 266 . 1 . 1 18 18 DC H5 H 1 5.995 0.001 . 1 . . 75 . X 18 DC H5 . 31253 1 267 . 1 . 1 18 18 DC H5' H 1 3.957 0.004 . 2 . . 267 . X 18 DC H5' . 31253 1 268 . 1 . 1 18 18 DC H5'' H 1 3.957 0.004 . 2 . . 268 . X 18 DC H5'' . 31253 1 269 . 1 . 1 18 18 DC H6 H 1 7.649 0.0 . 1 . . 71 . X 18 DC H6 . 31253 1 270 . 1 . 1 18 18 DC C1' C 13 87.991 . . 1 . . 141 . X 18 DC C1' . 31253 1 271 . 1 . 1 18 18 DC C2' C 13 40.472 . . 1 . . 513 . X 18 DC C2' . 31253 1 272 . 1 . 1 18 18 DC C3' C 13 78.035 . . 1 . . 188 . X 18 DC C3' . 31253 1 273 . 1 . 1 18 18 DC C4' C 13 86.900 . . 1 . . 222 . X 18 DC C4' . 31253 1 274 . 1 . 1 18 18 DC C5 C 13 99.264 . . 1 . . 509 . X 18 DC C5 . 31253 1 275 . 1 . 1 18 18 DC C5' C 13 67.352 . . 1 . . 281 . X 18 DC C5' . 31253 1 276 . 1 . 1 18 18 DC C6 C 13 143.678 . . 1 . . 83 . X 18 DC C6 . 31253 1 277 . 1 . 1 19 19 DA H1' H 1 5.611 0.002 . 1 . . 98 . X 19 DA H1' . 31253 1 278 . 1 . 1 19 19 DA H2 H 1 7.542 0.001 . 1 . . 115 . X 19 DA H2 . 31253 1 279 . 1 . 1 19 19 DA H2' H 1 1.786 0.003 . 1 . . 96 . X 19 DA H2' . 31253 1 280 . 1 . 1 19 19 DA H2'' H 1 2.018 0.002 . 1 . . 97 . X 19 DA H2'' . 31253 1 281 . 1 . 1 19 19 DA H3' H 1 4.470 0.001 . 1 . . 169 . X 19 DA H3' . 31253 1 282 . 1 . 1 19 19 DA H4' H 1 3.986 0.001 . 1 . . 223 . X 19 DA H4' . 31253 1 283 . 1 . 1 19 19 DA H5' H 1 3.407 0.002 . 2 . . 269 . X 19 DA H5' . 31253 1 284 . 1 . 1 19 19 DA H5'' H 1 3.504 0.002 . 2 . . 270 . X 19 DA H5'' . 31253 1 285 . 1 . 1 19 19 DA H8 H 1 7.111 0.001 . 1 . . 95 . X 19 DA H8 . 31253 1 286 . 1 . 1 19 19 DA C1' C 13 85.975 . . 1 . . 139 . X 19 DA C1' . 31253 1 287 . 1 . 1 19 19 DA C2 C 13 154.476 . . 1 . . 116 . X 19 DA C2 . 31253 1 288 . 1 . 1 19 19 DA C2' C 13 38.516 . . 1 . . 518 . X 19 DA C2' . 31253 1 289 . 1 . 1 19 19 DA C3' C 13 79.346 . . 1 . . 189 . X 19 DA C3' . 31253 1 290 . 1 . 1 19 19 DA C4' C 13 87.348 . . 1 . . 224 . X 19 DA C4' . 31253 1 291 . 1 . 1 19 19 DA C5' C 13 67.579 0.006 . 1 . . 282 . X 19 DA C5' . 31253 1 292 . 1 . 1 19 19 DA C8 C 13 140.815 . . 1 . . 109 . X 19 DA C8 . 31253 1 293 . 1 . 1 20 20 DG H1' H 1 5.616 0.002 . 1 . . 101 . X 20 DG H1' . 31253 1 294 . 1 . 1 20 20 DG H2' H 1 1.211 0.001 . 1 . . 100 . X 20 DG H2' . 31253 1 295 . 1 . 1 20 20 DG H2'' H 1 2.012 0.004 . 1 . . 102 . X 20 DG H2'' . 31253 1 296 . 1 . 1 20 20 DG H3' H 1 4.544 0.002 . 1 . . 170 . X 20 DG H3' . 31253 1 297 . 1 . 1 20 20 DG H4' H 1 4.162 0.002 . 1 . . 225 . X 20 DG H4' . 31253 1 298 . 1 . 1 20 20 DG H5' H 1 3.793 0.002 . 2 . . 271 . X 20 DG H5' . 31253 1 299 . 1 . 1 20 20 DG H5'' H 1 3.904 0.002 . 2 . . 272 . X 20 DG H5'' . 31253 1 300 . 1 . 1 20 20 DG H8 H 1 7.332 0.001 . 1 . . 99 . X 20 DG H8 . 31253 1 301 . 1 . 1 20 20 DG C1' C 13 84.159 . . 1 . . 138 . X 20 DG C1' . 31253 1 302 . 1 . 1 20 20 DG C2' C 13 38.192 . . 1 . . 530 . X 20 DG C2' . 31253 1 303 . 1 . 1 20 20 DG C3' C 13 77.723 . . 1 . . 190 . X 20 DG C3' . 31253 1 304 . 1 . 1 20 20 DG C4' C 13 87.301 . . 1 . . 226 . X 20 DG C4' . 31253 1 305 . 1 . 1 20 20 DG C5' C 13 67.737 . . 1 . . 278 . X 20 DG C5' . 31253 1 306 . 1 . 1 20 20 DG C8 C 13 137.052 . . 1 . . 108 . X 20 DG C8 . 31253 1 307 . 1 . 1 21 21 DG H1 H 1 11.152 0.001 . 1 . . 123 . X 21 DG H1 . 31253 1 308 . 1 . 1 21 21 DG H1' H 1 6.442 0.001 . 1 . . 104 . X 21 DG H1' . 31253 1 309 . 1 . 1 21 21 DG H2' H 1 2.587 0.002 . 1 . . 105 . X 21 DG H2' . 31253 1 310 . 1 . 1 21 21 DG H2'' H 1 2.771 0.003 . 1 . . 106 . X 21 DG H2'' . 31253 1 311 . 1 . 1 21 21 DG H3' H 1 4.584 0.001 . 1 . . 191 . X 21 DG H3' . 31253 1 312 . 1 . 1 21 21 DG H4' H 1 4.469 0.001 . 1 . . 227 . X 21 DG H4' . 31253 1 313 . 1 . 1 21 21 DG H5' H 1 4.210 0.002 . 2 . . 273 . X 21 DG H5' . 31253 1 314 . 1 . 1 21 21 DG H5'' H 1 4.528 0.002 . 2 . . 297 . X 21 DG H5'' . 31253 1 315 . 1 . 1 21 21 DG H8 H 1 7.534 0.001 . 1 . . 103 . X 21 DG H8 . 31253 1 316 . 1 . 1 21 21 DG C1' C 13 89.746 . . 1 . . 135 . X 21 DG C1' . 31253 1 317 . 1 . 1 21 21 DG C2' C 13 44.269 0.002 . 1 . . 512 . X 21 DG C2' . 31253 1 318 . 1 . 1 21 21 DG C3' C 13 73.336 . . 1 . . 192 . X 21 DG C3' . 31253 1 319 . 1 . 1 21 21 DG C4' C 13 89.292 . . 1 . . 228 . X 21 DG C4' . 31253 1 320 . 1 . 1 21 21 DG C5' C 13 66.627 . . 1 . . 299 . X 21 DG C5' . 31253 1 321 . 1 . 1 21 21 DG C8 C 13 136.777 . . 1 . . 107 . X 21 DG C8 . 31253 1 stop_ save_