data_30552 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30552 _Entry.Title ; MYC Promoter G-Quadruplex with 1:6:1 loop length ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-17 _Entry.Accession_date 2018-12-17 _Entry.Last_release_date 2019-02-06 _Entry.Original_release_date 2019-02-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30552 stop_ 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 J. Dickerhoff J. . . . 30552 2 B. Onel B. . . . 30552 3 L. Chen L. . . . 30552 4 Y. Chen Y. . . . 30552 5 D. Yang D. . . . 30552 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30552 G-quadruplex . 30552 MYC . 30552 Promoter . 30552 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30552 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 30552 '1H chemical shifts' 260 30552 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 . . 2019-02-12 2018-12-17 update author 'update sample components' 30552 1 . . 2019-02-08 2018-12-17 original author 'original release' 30552 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6NEB . 30552 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30552 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acsomega.8b03580 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of a MYC Promoter G-Quadruplex with 1:6:1 Loop Length ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Acs Omega' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2470-1343 _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 2533 _Citation.Page_last 2539 _Citation.Year 2019 _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 J. Dickerhoff J. . . . 30552 1 2 B. Onel B. . . . 30552 1 3 L. Chen L. . . . 30552 1 4 Y. Chen Y. . . . 30552 1 5 D. Yang D. . . . 30552 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30552 _Assembly.ID 1 _Assembly.Name 'DNA (27-MER)' _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 entity_1 1 $entity_1 A A yes . . . . . . 30552 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30552 _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 ; TTGGGGAGGGTTTTAAGGGT GGGGAAT ; _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 27 _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 8563.501 _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 0 DT . 30552 1 2 1 DT . 30552 1 3 2 DG . 30552 1 4 3 DG . 30552 1 5 4 DG . 30552 1 6 5 DG . 30552 1 7 6 DA . 30552 1 8 7 DG . 30552 1 9 8 DG . 30552 1 10 9 DG . 30552 1 11 10 DT . 30552 1 12 11 DT . 30552 1 13 12 DT . 30552 1 14 13 DT . 30552 1 15 14 DA . 30552 1 16 15 DA . 30552 1 17 16 DG . 30552 1 18 17 DG . 30552 1 19 18 DG . 30552 1 20 19 DT . 30552 1 21 20 DG . 30552 1 22 21 DG . 30552 1 23 22 DG . 30552 1 24 23 DG . 30552 1 25 24 DA . 30552 1 26 25 DA . 30552 1 27 26 DT . 30552 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 . DT 1 1 30552 1 . DT 2 2 30552 1 . DG 3 3 30552 1 . DG 4 4 30552 1 . DG 5 5 30552 1 . DG 6 6 30552 1 . DA 7 7 30552 1 . DG 8 8 30552 1 . DG 9 9 30552 1 . DG 10 10 30552 1 . DT 11 11 30552 1 . DT 12 12 30552 1 . DT 13 13 30552 1 . DT 14 14 30552 1 . DA 15 15 30552 1 . DA 16 16 30552 1 . DG 17 17 30552 1 . DG 18 18 30552 1 . DG 19 19 30552 1 . DT 20 20 30552 1 . DG 21 21 30552 1 . DG 22 22 30552 1 . DG 23 23 30552 1 . DG 24 24 30552 1 . DA 25 25 30552 1 . DA 26 26 30552 1 . DT 27 27 30552 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 30552 _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 . . . . . . . . . . . . . 30552 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 30552 _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' . . . . . . . . . . . . . . . . 30552 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30552 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM DNA (27-MER), 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 (27-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . mM . . . . 30552 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30552 1 3 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 30552 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 30552 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30552 1 pH 7 . pH 30552 1 pressure 1 . atm 30552 1 temperature 298 . K 30552 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 30552 _Sample_condition_list.ID 2 _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 30552 2 pH 7 . pH 30552 2 pressure 1 . atm 30552 2 temperature 278 . K 30552 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30552 _Sample_condition_list.ID 3 _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 30552 3 pH 7 . pH 30552 3 pressure 1 . atm 30552 3 temperature 313 . K 30552 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30552 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version 16 _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' . . 30552 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30552 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30552 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30552 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30552 2 'structure calculation' 30552 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30552 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30552 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30552 3 'peak picking' 30552 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30552 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30552 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30552 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 30552 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30552 _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 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30552 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 30552 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30552 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30552 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30552 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30552 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30552 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 30552 _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.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 0.25144953 . . . . . 30552 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30552 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 30552 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-1H NOESY' . . . 30552 1 2 '2D 1H-1H NOESY' . . . 30552 1 3 '2D 1H-1H NOESY' . . . 30552 1 4 '2D 1H-13C HSQC aromatic' . . . 30552 1 5 '2D DQF-COSY' . . . 30552 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.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 DT H1' H 1 5.889 0.002 . 1 . . 665 . A 0 DT H1' . 30552 1 2 . 1 1 1 1 DT H2' H 1 2.031 0.003 . 1 . . 662 . A 0 DT H2' . 30552 1 3 . 1 1 1 1 DT H2'' H 1 2.277 0.002 . 1 . . 661 . A 0 DT H2'' . 30552 1 4 . 1 1 1 1 DT H3' H 1 4.498 0.002 . 1 . . 912 . A 0 DT H3' . 30552 1 5 . 1 1 1 1 DT H4' H 1 3.909 0.001 . 1 . . 953 . A 0 DT H4' . 30552 1 6 . 1 1 1 1 DT H5' H 1 3.558 0.003 . 2 . . 954 . A 0 DT H5' . 30552 1 7 . 1 1 1 1 DT H5'' H 1 3.599 0.004 . 2 . . 955 . A 0 DT H5'' . 30552 1 8 . 1 1 1 1 DT H6 H 1 7.356 0.001 . 1 . . 695 . A 0 DT H6 . 30552 1 9 . 1 1 1 1 DT H71 H 1 1.640 0.002 . 1 . . 696 . A 0 DT H71 . 30552 1 10 . 1 1 1 1 DT H72 H 1 1.640 0.002 . 1 . . 696 . A 0 DT H72 . 30552 1 11 . 1 1 1 1 DT H73 H 1 1.640 0.002 . 1 . . 696 . A 0 DT H73 . 30552 1 12 . 1 1 1 1 DT C6 C 13 139.802 . . 1 . . 790 . A 0 DT C6 . 30552 1 13 . 1 1 2 2 DT H1' H 1 5.864 0.002 . 1 . . 638 . A 1 DT H1' . 30552 1 14 . 1 1 2 2 DT H2' H 1 1.848 0.002 . 1 . . 637 . A 1 DT H2' . 30552 1 15 . 1 1 2 2 DT H2'' H 1 2.170 0.003 . 1 . . 636 . A 1 DT H2'' . 30552 1 16 . 1 1 2 2 DT H3' H 1 4.591 0.002 . 1 . . 913 . A 1 DT H3' . 30552 1 17 . 1 1 2 2 DT H4' H 1 3.849 0.001 . 1 . . 950 . A 1 DT H4' . 30552 1 18 . 1 1 2 2 DT H5' H 1 3.706 0.004 . 2 . . 951 . A 1 DT H5' . 30552 1 19 . 1 1 2 2 DT H5'' H 1 3.565 0.002 . 2 . . 952 . A 1 DT H5'' . 30552 1 20 . 1 1 2 2 DT H6 H 1 7.253 0.002 . 1 . . 908 . A 1 DT H6 . 30552 1 21 . 1 1 2 2 DT H71 H 1 1.606 0.003 . 1 . . 634 . A 1 DT H71 . 30552 1 22 . 1 1 2 2 DT H72 H 1 1.606 0.003 . 1 . . 634 . A 1 DT H72 . 30552 1 23 . 1 1 2 2 DT H73 H 1 1.606 0.003 . 1 . . 634 . A 1 DT H73 . 30552 1 24 . 1 1 2 2 DT C6 C 13 139.581 . . 1 . . 909 . A 1 DT C6 . 30552 1 25 . 1 1 3 3 DG H1' H 1 5.752 0.002 . 1 . . 682 . A 2 DG H1' . 30552 1 26 . 1 1 3 3 DG H2' H 1 2.712 0.004 . 1 . . 684 . A 2 DG H2' . 30552 1 27 . 1 1 3 3 DG H2'' H 1 2.661 0.002 . 1 . . 683 . A 2 DG H2'' . 30552 1 28 . 1 1 3 3 DG H3' H 1 4.857 0.002 . 1 . . 688 . A 2 DG H3' . 30552 1 29 . 1 1 3 3 DG H4' H 1 4.242 0.003 . 1 . . 968 . A 2 DG H4' . 30552 1 30 . 1 1 3 3 DG H5' H 1 3.917 . . 2 . . 969 . A 2 DG H5' . 30552 1 31 . 1 1 3 3 DG H5'' H 1 3.952 0.005 . 2 . . 970 . A 2 DG H5'' . 30552 1 32 . 1 1 3 3 DG H8 H 1 7.645 0.002 . 1 . . 685 . A 2 DG H8 . 30552 1 33 . 1 1 3 3 DG C8 C 13 140.112 . . 1 . . 723 . A 2 DG C8 . 30552 1 34 . 1 1 4 4 DG H1 H 1 11.861 0.001 . 1 . . 701 . A 3 DG H1 . 30552 1 35 . 1 1 4 4 DG H1' H 1 6.050 0.002 . 1 . . 678 . A 3 DG H1' . 30552 1 36 . 1 1 4 4 DG H2' H 1 2.744 0.004 . 1 . . 680 . A 3 DG H2' . 30552 1 37 . 1 1 4 4 DG H2'' H 1 2.976 0.001 . 1 . . 679 . A 3 DG H2'' . 30552 1 38 . 1 1 4 4 DG H3' H 1 5.036 0.002 . 1 . . 689 . A 3 DG H3' . 30552 1 39 . 1 1 4 4 DG H4' H 1 4.470 0.001 . 1 . . 988 . A 3 DG H4' . 30552 1 40 . 1 1 4 4 DG H5' H 1 4.163 . . 1 . . 1034 . A 3 DG H5' . 30552 1 41 . 1 1 4 4 DG H5'' H 1 4.163 . . 1 . . 1035 . A 3 DG H5'' . 30552 1 42 . 1 1 4 4 DG H8 H 1 8.044 0.002 . 1 . . 681 . A 3 DG H8 . 30552 1 43 . 1 1 4 4 DG C8 C 13 138.711 . . 1 . . 769 . A 3 DG C8 . 30552 1 44 . 1 1 5 5 DG H1 H 1 12.168 2.307 . 1 . . 702 . A 4 DG H1 . 30552 1 45 . 1 1 5 5 DG H1' H 1 6.155 0.001 . 1 . . 673 . A 4 DG H1' . 30552 1 46 . 1 1 5 5 DG H2' H 1 2.608 0.002 . 1 . . 648 . A 4 DG H2' . 30552 1 47 . 1 1 5 5 DG H2'' H 1 2.887 0.003 . 1 . . 647 . A 4 DG H2'' . 30552 1 48 . 1 1 5 5 DG H3' H 1 5.014 0.003 . 1 . . 687 . A 4 DG H3' . 30552 1 49 . 1 1 5 5 DG H4' H 1 4.555 0.001 . 1 . . 963 . A 4 DG H4' . 30552 1 50 . 1 1 5 5 DG H5' H 1 4.318 . . 2 . . 1358 . A 4 DG H5' . 30552 1 51 . 1 1 5 5 DG H5'' H 1 4.289 . . 2 . . 1359 . A 4 DG H5'' . 30552 1 52 . 1 1 5 5 DG H8 H 1 7.692 0.002 . 1 . . 717 . A 4 DG H8 . 30552 1 53 . 1 1 5 5 DG H21 H 1 9.199 0.006 . 1 . . 1025 . A 4 DG H21 . 30552 1 54 . 1 1 5 5 DG H22 H 1 6.809 0.003 . 1 . . 1026 . A 4 DG H22 . 30552 1 55 . 1 1 5 5 DG C8 C 13 137.846 . . 1 . . 721 . A 4 DG C8 . 30552 1 56 . 1 1 6 6 DG H1 H 1 12.244 2.556 . 1 . . 704 . A 5 DG H1 . 30552 1 57 . 1 1 6 6 DG H1' H 1 6.417 0.001 . 1 . . 675 . A 5 DG H1' . 30552 1 58 . 1 1 6 6 DG H2' H 1 2.686 0.002 . 1 . . 677 . A 5 DG H2' . 30552 1 59 . 1 1 6 6 DG H2'' H 1 2.606 0.001 . 1 . . 676 . A 5 DG H2'' . 30552 1 60 . 1 1 6 6 DG H3' H 1 5.138 0.002 . 1 . . 686 . A 5 DG H3' . 30552 1 61 . 1 1 6 6 DG H4' H 1 4.645 0.002 . 1 . . 965 . A 5 DG H4' . 30552 1 62 . 1 1 6 6 DG H5' H 1 4.320 0.003 . 2 . . 966 . A 5 DG H5' . 30552 1 63 . 1 1 6 6 DG H5'' H 1 4.387 0.001 . 2 . . 967 . A 5 DG H5'' . 30552 1 64 . 1 1 6 6 DG H8 H 1 7.612 0.002 . 1 . . 674 . A 5 DG H8 . 30552 1 65 . 1 1 6 6 DG C8 C 13 138.081 . . 1 . . 722 . A 5 DG C8 . 30552 1 66 . 1 1 7 7 DA H1' H 1 6.694 0.002 . 1 . . 628 . A 6 DA H1' . 30552 1 67 . 1 1 7 7 DA H2 H 1 8.329 0.001 . 1 . . 780 . A 6 DA H2 . 30552 1 68 . 1 1 7 7 DA H2' H 1 2.923 0.003 . 1 . . 629 . A 6 DA H2' . 30552 1 69 . 1 1 7 7 DA H2'' H 1 2.933 0.006 . 1 . . 630 . A 6 DA H2'' . 30552 1 70 . 1 1 7 7 DA H3' H 1 5.236 0.002 . 1 . . 690 . A 6 DA H3' . 30552 1 71 . 1 1 7 7 DA H4' H 1 4.730 0.002 . 1 . . 923 . A 6 DA H4' . 30552 1 72 . 1 1 7 7 DA H5' H 1 4.305 . . 2 . . 1184 . A 6 DA H5' . 30552 1 73 . 1 1 7 7 DA H5'' H 1 4.328 . . 2 . . 1185 . A 6 DA H5'' . 30552 1 74 . 1 1 7 7 DA H8 H 1 8.553 0.003 . 1 . . 627 . A 6 DA H8 . 30552 1 75 . 1 1 7 7 DA C2 C 13 155.930 . . 1 . . 781 . A 6 DA C2 . 30552 1 76 . 1 1 7 7 DA C8 C 13 142.842 . . 1 . . 718 . A 6 DA C8 . 30552 1 77 . 1 1 8 8 DG H1 H 1 11.210 0.002 . 1 . . 896 . A 7 DG H1 . 30552 1 78 . 1 1 8 8 DG H1' H 1 6.061 0.001 . 1 . . 713 . A 7 DG H1' . 30552 1 79 . 1 1 8 8 DG H2' H 1 2.445 0.002 . 1 . . 652 . A 7 DG H2' . 30552 1 80 . 1 1 8 8 DG H2'' H 1 2.847 0.002 . 1 . . 651 . A 7 DG H2'' . 30552 1 81 . 1 1 8 8 DG H3' H 1 5.148 0.002 . 1 . . 716 . A 7 DG H3' . 30552 1 82 . 1 1 8 8 DG H4' H 1 4.501 0.003 . 1 . . 987 . A 7 DG H4' . 30552 1 83 . 1 1 8 8 DG H5' H 1 4.411 0.003 . 2 . . 1016 . A 7 DG H5' . 30552 1 84 . 1 1 8 8 DG H5'' H 1 4.327 0.001 . 2 . . 1017 . A 7 DG H5'' . 30552 1 85 . 1 1 8 8 DG H8 H 1 8.038 0.002 . 1 . . 709 . A 7 DG H8 . 30552 1 86 . 1 1 8 8 DG C8 C 13 138.444 . . 1 . . 719 . A 7 DG C8 . 30552 1 87 . 1 1 9 9 DG H1 H 1 11.468 0.002 . 1 . . 894 . A 8 DG H1 . 30552 1 88 . 1 1 9 9 DG H1' H 1 6.034 0.003 . 1 . . 672 . A 8 DG H1' . 30552 1 89 . 1 1 9 9 DG H2' H 1 2.662 0.002 . 1 . . 653 . A 8 DG H2' . 30552 1 90 . 1 1 9 9 DG H2'' H 1 2.784 0.002 . 1 . . 654 . A 8 DG H2'' . 30552 1 91 . 1 1 9 9 DG H3' H 1 5.048 0.002 . 1 . . 715 . A 8 DG H3' . 30552 1 92 . 1 1 9 9 DG H4' H 1 4.468 0.003 . 1 . . 985 . A 8 DG H4' . 30552 1 93 . 1 1 9 9 DG H5' H 1 4.199 0.002 . 2 . . 1187 . A 8 DG H5' . 30552 1 94 . 1 1 9 9 DG H5'' H 1 4.264 0.001 . 2 . . 1188 . A 8 DG H5'' . 30552 1 95 . 1 1 9 9 DG H8 H 1 7.953 0.002 . 1 . . 711 . A 8 DG H8 . 30552 1 96 . 1 1 9 9 DG H21 H 1 9.358 0.001 . 1 . . 1033 . A 8 DG H21 . 30552 1 97 . 1 1 9 9 DG C8 C 13 138.851 . . 1 . . 720 . A 8 DG C8 . 30552 1 98 . 1 1 10 10 DG H1 H 1 11.289 0.001 . 1 . . 892 . A 9 DG H1 . 30552 1 99 . 1 1 10 10 DG H1' H 1 6.320 0.003 . 1 . . 712 . A 9 DG H1' . 30552 1 100 . 1 1 10 10 DG H2' H 1 2.596 0.002 . 1 . . 991 . A 9 DG H2' . 30552 1 101 . 1 1 10 10 DG H2'' H 1 2.566 0.005 . 1 . . 992 . A 9 DG H2'' . 30552 1 102 . 1 1 10 10 DG H3' H 1 4.945 0.001 . 1 . . 714 . A 9 DG H3' . 30552 1 103 . 1 1 10 10 DG H4' H 1 4.284 0.002 . 1 . . 993 . A 9 DG H4' . 30552 1 104 . 1 1 10 10 DG H5' H 1 4.116 0.005 . 1 . . 994 . A 9 DG H5' . 30552 1 105 . 1 1 10 10 DG H5'' H 1 3.993 0.002 . 1 . . 995 . A 9 DG H5'' . 30552 1 106 . 1 1 10 10 DG H8 H 1 7.803 0.001 . 1 . . 710 . A 9 DG H8 . 30552 1 107 . 1 1 10 10 DG C8 C 13 138.399 . . 1 . . 757 . A 9 DG C8 . 30552 1 108 . 1 1 11 11 DT H1' H 1 6.219 0.003 . 1 . . 791 . A 10 DT H1' . 30552 1 109 . 1 1 11 11 DT H2' H 1 2.445 0.006 . 1 . . 917 . A 10 DT H2' . 30552 1 110 . 1 1 11 11 DT H2'' H 1 2.482 0.004 . 1 . . 916 . A 10 DT H2'' . 30552 1 111 . 1 1 11 11 DT H3' H 1 4.843 0.002 . 1 . . 904 . A 10 DT H3' . 30552 1 112 . 1 1 11 11 DT H4' H 1 4.343 0.001 . 1 . . 996 . A 10 DT H4' . 30552 1 113 . 1 1 11 11 DT H5' H 1 4.158 0.002 . 2 . . 1029 . A 10 DT H5' . 30552 1 114 . 1 1 11 11 DT H5'' H 1 4.048 0.002 . 2 . . 1030 . A 10 DT H5'' . 30552 1 115 . 1 1 11 11 DT H6 H 1 7.572 0.001 . 1 . . 776 . A 10 DT H6 . 30552 1 116 . 1 1 11 11 DT H71 H 1 1.933 0.002 . 1 . . 778 . A 10 DT H71 . 30552 1 117 . 1 1 11 11 DT H72 H 1 1.933 0.002 . 1 . . 778 . A 10 DT H72 . 30552 1 118 . 1 1 11 11 DT H73 H 1 1.933 0.002 . 1 . . 778 . A 10 DT H73 . 30552 1 119 . 1 1 11 11 DT C6 C 13 140.330 . . 1 . . 777 . A 10 DT C6 . 30552 1 120 . 1 1 12 12 DT H1' H 1 6.303 0.002 . 1 . . 666 . A 11 DT H1' . 30552 1 121 . 1 1 12 12 DT H2' H 1 2.424 0.002 . 1 . . 660 . A 11 DT H2' . 30552 1 122 . 1 1 12 12 DT H2'' H 1 2.549 0.002 . 1 . . 659 . A 11 DT H2'' . 30552 1 123 . 1 1 12 12 DT H3' H 1 4.938 0.002 . 1 . . 905 . A 11 DT H3' . 30552 1 124 . 1 1 12 12 DT H4' H 1 4.364 0.002 . 1 . . 989 . A 11 DT H4' . 30552 1 125 . 1 1 12 12 DT H5' H 1 4.124 0.004 . 2 . . 1360 . A 11 DT H5' . 30552 1 126 . 1 1 12 12 DT H5'' H 1 4.177 0.004 . 2 . . 1361 . A 11 DT H5'' . 30552 1 127 . 1 1 12 12 DT H6 H 1 7.658 0.001 . 1 . . 910 . A 11 DT H6 . 30552 1 128 . 1 1 12 12 DT H71 H 1 1.923 0.001 . 1 . . 775 . A 11 DT H71 . 30552 1 129 . 1 1 12 12 DT H72 H 1 1.923 0.001 . 1 . . 775 . A 11 DT H72 . 30552 1 130 . 1 1 12 12 DT H73 H 1 1.923 0.001 . 1 . . 775 . A 11 DT H73 . 30552 1 131 . 1 1 12 12 DT C6 C 13 140.223 . . 1 . . 911 . A 11 DT C6 . 30552 1 132 . 1 1 13 13 DT H1' H 1 6.314 0.002 . 1 . . 670 . A 12 DT H1' . 30552 1 133 . 1 1 13 13 DT H2' H 1 2.368 0.003 . 1 . . 658 . A 12 DT H2' . 30552 1 134 . 1 1 13 13 DT H2'' H 1 2.547 0.002 . 1 . . 657 . A 12 DT H2'' . 30552 1 135 . 1 1 13 13 DT H3' H 1 4.905 0.003 . 1 . . 771 . A 12 DT H3' . 30552 1 136 . 1 1 13 13 DT H4' H 1 4.372 0.003 . 1 . . 984 . A 12 DT H4' . 30552 1 137 . 1 1 13 13 DT H5' H 1 4.184 0.001 . 2 . . 1014 . A 12 DT H5' . 30552 1 138 . 1 1 13 13 DT H5'' H 1 4.125 0.001 . 2 . . 1015 . A 12 DT H5'' . 30552 1 139 . 1 1 13 13 DT H6 H 1 7.723 0.001 . 1 . . 772 . A 12 DT H6 . 30552 1 140 . 1 1 13 13 DT H71 H 1 1.949 0.002 . 1 . . 774 . A 12 DT H71 . 30552 1 141 . 1 1 13 13 DT H72 H 1 1.949 0.002 . 1 . . 774 . A 12 DT H72 . 30552 1 142 . 1 1 13 13 DT H73 H 1 1.949 0.002 . 1 . . 774 . A 12 DT H73 . 30552 1 143 . 1 1 13 13 DT C6 C 13 140.294 . . 1 . . 773 . A 12 DT C6 . 30552 1 144 . 1 1 14 14 DT H1' H 1 6.031 0.002 . 1 . . 737 . A 13 DT H1' . 30552 1 145 . 1 1 14 14 DT H2' H 1 1.873 0.003 . 1 . . 1177 . A 13 DT H2' . 30552 1 146 . 1 1 14 14 DT H2'' H 1 2.233 0.003 . 1 . . 663 . A 13 DT H2'' . 30552 1 147 . 1 1 14 14 DT H3' H 1 4.765 0.003 . 1 . . 738 . A 13 DT H3' . 30552 1 148 . 1 1 14 14 DT H4' H 1 4.132 0.001 . 1 . . 990 . A 13 DT H4' . 30552 1 149 . 1 1 14 14 DT H5' H 1 3.986 0.001 . 1 . . 1372 . A 13 DT H5' . 30552 1 150 . 1 1 14 14 DT H5'' H 1 3.986 0.001 . 1 . . 1373 . A 13 DT H5'' . 30552 1 151 . 1 1 14 14 DT H6 H 1 7.475 0.001 . 1 . . 739 . A 13 DT H6 . 30552 1 152 . 1 1 14 14 DT H71 H 1 1.907 0.003 . 1 . . 770 . A 13 DT H71 . 30552 1 153 . 1 1 14 14 DT H72 H 1 1.907 0.003 . 1 . . 770 . A 13 DT H72 . 30552 1 154 . 1 1 14 14 DT H73 H 1 1.907 0.003 . 1 . . 770 . A 13 DT H73 . 30552 1 155 . 1 1 14 14 DT C6 C 13 139.982 . . 1 . . 740 . A 13 DT C6 . 30552 1 156 . 1 1 15 15 DA H1' H 1 6.029 . . 1 . . 664 . A 14 DA H1' . 30552 1 157 . 1 1 15 15 DA H2 H 1 8.137 0.002 . 1 . . 782 . A 14 DA H2 . 30552 1 158 . 1 1 15 15 DA H2' H 1 2.895 0.001 . 1 . . 643 . A 14 DA H2' . 30552 1 159 . 1 1 15 15 DA H2'' H 1 2.758 0.001 . 1 . . 642 . A 14 DA H2'' . 30552 1 160 . 1 1 15 15 DA H3' H 1 5.044 0.002 . 1 . . 691 . A 14 DA H3' . 30552 1 161 . 1 1 15 15 DA H4' H 1 4.438 0.001 . 1 . . 971 . A 14 DA H4' . 30552 1 162 . 1 1 15 15 DA H5' H 1 4.057 0.001 . 2 . . 972 . A 14 DA H5' . 30552 1 163 . 1 1 15 15 DA H5'' H 1 4.089 0.004 . 2 . . 973 . A 14 DA H5'' . 30552 1 164 . 1 1 15 15 DA H8 H 1 8.382 0.001 . 1 . . 640 . A 14 DA H8 . 30552 1 165 . 1 1 15 15 DA C2 C 13 155.768 . . 1 . . 783 . A 14 DA C2 . 30552 1 166 . 1 1 15 15 DA C8 C 13 142.829 . . 1 . . 729 . A 14 DA C8 . 30552 1 167 . 1 1 16 16 DA H1' H 1 6.015 0.002 . 1 . . 734 . A 15 DA H1' . 30552 1 168 . 1 1 16 16 DA H2 H 1 7.922 0.002 . 1 . . 784 . A 15 DA H2 . 30552 1 169 . 1 1 16 16 DA H2' H 1 3.029 0.002 . 1 . . 732 . A 15 DA H2' . 30552 1 170 . 1 1 16 16 DA H2'' H 1 2.736 0.003 . 1 . . 733 . A 15 DA H2'' . 30552 1 171 . 1 1 16 16 DA H3' H 1 5.063 0.002 . 1 . . 735 . A 15 DA H3' . 30552 1 172 . 1 1 16 16 DA H4' H 1 4.394 0.001 . 1 . . 977 . A 15 DA H4' . 30552 1 173 . 1 1 16 16 DA H5' H 1 4.098 0.003 . 2 . . 1031 . A 15 DA H5' . 30552 1 174 . 1 1 16 16 DA H5'' H 1 4.098 0.003 . 2 . . 1032 . A 15 DA H5'' . 30552 1 175 . 1 1 16 16 DA H8 H 1 8.096 0.002 . 1 . . 730 . A 15 DA H8 . 30552 1 176 . 1 1 16 16 DA C2 C 13 154.862 . . 1 . . 785 . A 15 DA C2 . 30552 1 177 . 1 1 16 16 DA C8 C 13 143.324 . . 1 . . 731 . A 15 DA C8 . 30552 1 178 . 1 1 17 17 DG H1 H 1 11.986 0.002 . 1 . . 697 . A 16 DG H1 . 30552 1 179 . 1 1 17 17 DG H1' H 1 6.222 0.002 . 1 . . 646 . A 16 DG H1' . 30552 1 180 . 1 1 17 17 DG H2' H 1 2.849 0.003 . 1 . . 644 . A 16 DG H2' . 30552 1 181 . 1 1 17 17 DG H2'' H 1 3.071 0.002 . 1 . . 645 . A 16 DG H2'' . 30552 1 182 . 1 1 17 17 DG H3' H 1 5.070 0.002 . 1 . . 736 . A 16 DG H3' . 30552 1 183 . 1 1 17 17 DG H4' H 1 4.512 0.004 . 1 . . 974 . A 16 DG H4' . 30552 1 184 . 1 1 17 17 DG H5' H 1 4.161 0.001 . 2 . . 975 . A 16 DG H5' . 30552 1 185 . 1 1 17 17 DG H5'' H 1 4.207 0.001 . 2 . . 976 . A 16 DG H5'' . 30552 1 186 . 1 1 17 17 DG H8 H 1 8.218 0.002 . 1 . . 727 . A 16 DG H8 . 30552 1 187 . 1 1 17 17 DG C8 C 13 139.342 . . 1 . . 728 . A 16 DG C8 . 30552 1 188 . 1 1 18 18 DG H1 H 1 11.342 0.003 . 1 . . 700 . A 17 DG H1 . 30552 1 189 . 1 1 18 18 DG H1' H 1 6.248 0.001 . 1 . . 762 . A 17 DG H1' . 30552 1 190 . 1 1 18 18 DG H2' H 1 2.733 0.003 . 1 . . 761 . A 17 DG H2' . 30552 1 191 . 1 1 18 18 DG H2'' H 1 3.006 0.001 . 1 . . 760 . A 17 DG H2'' . 30552 1 192 . 1 1 18 18 DG H3' H 1 5.094 0.002 . 1 . . 898 . A 17 DG H3' . 30552 1 193 . 1 1 18 18 DG H4' H 1 4.608 0.001 . 1 . . 964 . A 17 DG H4' . 30552 1 194 . 1 1 18 18 DG H5' H 1 4.349 . . 2 . . 1374 . A 17 DG H5' . 30552 1 195 . 1 1 18 18 DG H5'' H 1 4.373 . . 2 . . 1375 . A 17 DG H5'' . 30552 1 196 . 1 1 18 18 DG H8 H 1 7.796 0.002 . 1 . . 758 . A 17 DG H8 . 30552 1 197 . 1 1 18 18 DG H21 H 1 9.326 0.004 . 1 . . 1023 . A 17 DG H21 . 30552 1 198 . 1 1 18 18 DG H22 H 1 6.867 0.005 . 1 . . 1024 . A 17 DG H22 . 30552 1 199 . 1 1 18 18 DG C8 C 13 137.976 . . 1 . . 759 . A 17 DG C8 . 30552 1 200 . 1 1 19 19 DG H1 H 1 11.231 0.003 . 1 . . 793 . A 18 DG H1 . 30552 1 201 . 1 1 19 19 DG H1' H 1 6.507 0.001 . 1 . . 763 . A 18 DG H1' . 30552 1 202 . 1 1 19 19 DG H2' H 1 2.727 0.002 . 1 . . 765 . A 18 DG H2' . 30552 1 203 . 1 1 19 19 DG H2'' H 1 2.645 0.001 . 1 . . 764 . A 18 DG H2'' . 30552 1 204 . 1 1 19 19 DG H3' H 1 5.165 0.003 . 1 . . 897 . A 18 DG H3' . 30552 1 205 . 1 1 19 19 DG H4' H 1 4.674 0.002 . 1 . . 962 . A 18 DG H4' . 30552 1 206 . 1 1 19 19 DG H5' H 1 4.353 0.004 . 2 . . 982 . A 18 DG H5' . 30552 1 207 . 1 1 19 19 DG H5'' H 1 4.450 0.0 . 2 . . 983 . A 18 DG H5'' . 30552 1 208 . 1 1 19 19 DG H8 H 1 7.835 0.002 . 1 . . 766 . A 18 DG H8 . 30552 1 209 . 1 1 19 19 DG C8 C 13 138.412 . . 1 . . 767 . A 18 DG C8 . 30552 1 210 . 1 1 20 20 DT H1' H 1 6.559 0.002 . 1 . . 671 . A 19 DT H1' . 30552 1 211 . 1 1 20 20 DT H2' H 1 2.503 0.002 . 1 . . 656 . A 19 DT H2' . 30552 1 212 . 1 1 20 20 DT H2'' H 1 2.712 0.003 . 1 . . 655 . A 19 DT H2'' . 30552 1 213 . 1 1 20 20 DT H3' H 1 5.159 0.001 . 1 . . 694 . A 19 DT H3' . 30552 1 214 . 1 1 20 20 DT H4' H 1 4.657 0.003 . 1 . . 924 . A 19 DT H4' . 30552 1 215 . 1 1 20 20 DT H5' H 1 4.344 0.001 . 2 . . 1179 . A 19 DT H5' . 30552 1 216 . 1 1 20 20 DT H5'' H 1 4.391 0.0 . 2 . . 1180 . A 19 DT H5'' . 30552 1 217 . 1 1 20 20 DT H6 H 1 7.893 0.001 . 1 . . 692 . A 19 DT H6 . 30552 1 218 . 1 1 20 20 DT H71 H 1 2.018 0.004 . 1 . . 693 . A 19 DT H71 . 30552 1 219 . 1 1 20 20 DT H72 H 1 2.018 0.004 . 1 . . 693 . A 19 DT H72 . 30552 1 220 . 1 1 20 20 DT H73 H 1 2.018 0.004 . 1 . . 693 . A 19 DT H73 . 30552 1 221 . 1 1 20 20 DT C6 C 13 140.250 . . 1 . . 741 . A 19 DT C6 . 30552 1 222 . 1 1 21 21 DG H1 H 1 11.472 0.002 . 1 . . 795 . A 20 DG H1 . 30552 1 223 . 1 1 21 21 DG H1' H 1 6.135 0.001 . 1 . . 744 . A 20 DG H1' . 30552 1 224 . 1 1 21 21 DG H2' H 1 2.451 0.003 . 1 . . 650 . A 20 DG H2' . 30552 1 225 . 1 1 21 21 DG H2'' H 1 2.895 0.002 . 1 . . 649 . A 20 DG H2'' . 30552 1 226 . 1 1 21 21 DG H3' H 1 5.153 0.002 . 1 . . 745 . A 20 DG H3' . 30552 1 227 . 1 1 21 21 DG H4' H 1 4.468 0.004 . 1 . . 978 . A 20 DG H4' . 30552 1 228 . 1 1 21 21 DG H5' H 1 4.267 0.001 . 2 . . 979 . A 20 DG H5' . 30552 1 229 . 1 1 21 21 DG H5'' H 1 4.362 0.004 . 2 . . 980 . A 20 DG H5'' . 30552 1 230 . 1 1 21 21 DG H8 H 1 8.022 0.002 . 1 . . 742 . A 20 DG H8 . 30552 1 231 . 1 1 21 21 DG C8 C 13 138.407 . . 1 . . 743 . A 20 DG C8 . 30552 1 232 . 1 1 22 22 DG H1 H 1 11.352 0.003 . 1 . . 705 . A 21 DG H1 . 30552 1 233 . 1 1 22 22 DG H1' H 1 6.013 0.003 . 1 . . 753 . A 21 DG H1' . 30552 1 234 . 1 1 22 22 DG H2' H 1 2.658 0.001 . 1 . . 755 . A 21 DG H2' . 30552 1 235 . 1 1 22 22 DG H2'' H 1 2.739 0.001 . 1 . . 754 . A 21 DG H2'' . 30552 1 236 . 1 1 22 22 DG H3' H 1 5.077 0.002 . 1 . . 903 . A 21 DG H3' . 30552 1 237 . 1 1 22 22 DG H4' H 1 4.498 0.0 . 1 . . 986 . A 21 DG H4' . 30552 1 238 . 1 1 22 22 DG H5' H 1 4.274 . . 2 . . 1173 . A 21 DG H5' . 30552 1 239 . 1 1 22 22 DG H5'' H 1 4.218 . . 2 . . 1174 . A 21 DG H5'' . 30552 1 240 . 1 1 22 22 DG H8 H 1 7.963 0.001 . 1 . . 746 . A 21 DG H8 . 30552 1 241 . 1 1 22 22 DG C8 C 13 138.769 . . 1 . . 747 . A 21 DG C8 . 30552 1 242 . 1 1 23 23 DG H1 H 1 10.903 0.003 . 1 . . 707 . A 22 DG H1 . 30552 1 243 . 1 1 23 23 DG H1' H 1 5.927 0.002 . 1 . . 751 . A 22 DG H1' . 30552 1 244 . 1 1 23 23 DG H2' H 1 2.112 0.002 . 1 . . 752 . A 22 DG H2' . 30552 1 245 . 1 1 23 23 DG H2'' H 1 2.530 0.003 . 1 . . 750 . A 22 DG H2'' . 30552 1 246 . 1 1 23 23 DG H3' H 1 4.932 0.001 . 1 . . 899 . A 22 DG H3' . 30552 1 247 . 1 1 23 23 DG H4' H 1 4.467 0.003 . 1 . . 997 . A 22 DG H4' . 30552 1 248 . 1 1 23 23 DG H5' H 1 4.262 0.003 . 2 . . 1027 . A 22 DG H5' . 30552 1 249 . 1 1 23 23 DG H5'' H 1 4.172 0.003 . 2 . . 1028 . A 22 DG H5'' . 30552 1 250 . 1 1 23 23 DG H8 H 1 7.374 0.002 . 1 . . 748 . A 22 DG H8 . 30552 1 251 . 1 1 23 23 DG C8 C 13 137.092 . . 1 . . 749 . A 22 DG C8 . 30552 1 252 . 1 1 24 24 DG H1' H 1 5.143 0.003 . 1 . . 902 . A 23 DG H1' . 30552 1 253 . 1 1 24 24 DG H2' H 1 2.328 0.002 . 1 . . 919 . A 23 DG H2' . 30552 1 254 . 1 1 24 24 DG H2'' H 1 2.321 0.001 . 1 . . 918 . A 23 DG H2'' . 30552 1 255 . 1 1 24 24 DG H3' H 1 4.854 0.001 . 1 . . 901 . A 23 DG H3' . 30552 1 256 . 1 1 24 24 DG H4' H 1 4.280 0.003 . 1 . . 1368 . A 23 DG H4' . 30552 1 257 . 1 1 24 24 DG H5' H 1 4.282 . . 2 . . 1376 . A 23 DG H5' . 30552 1 258 . 1 1 24 24 DG H5'' H 1 4.113 . . 2 . . 1377 . A 23 DG H5'' . 30552 1 259 . 1 1 24 24 DG H8 H 1 7.678 0.001 . 1 . . 756 . A 23 DG H8 . 30552 1 260 . 1 1 24 24 DG C8 C 13 138.637 . . 1 . . 768 . A 23 DG C8 . 30552 1 261 . 1 1 25 25 DA H1' H 1 5.664 0.003 . 1 . . 669 . A 24 DA H1' . 30552 1 262 . 1 1 25 25 DA H2 H 1 7.515 0.002 . 1 . . 788 . A 24 DA H2 . 30552 1 263 . 1 1 25 25 DA H2' H 1 2.309 0.002 . 1 . . 668 . A 24 DA H2' . 30552 1 264 . 1 1 25 25 DA H2'' H 1 2.388 0.004 . 1 . . 667 . A 24 DA H2'' . 30552 1 265 . 1 1 25 25 DA H3' H 1 4.752 0.002 . 1 . . 900 . A 24 DA H3' . 30552 1 266 . 1 1 25 25 DA H4' H 1 3.668 0.002 . 1 . . 956 . A 24 DA H4' . 30552 1 267 . 1 1 25 25 DA H5' H 1 3.879 0.003 . 2 . . 957 . A 24 DA H5' . 30552 1 268 . 1 1 25 25 DA H5'' H 1 3.840 0.014 . 2 . . 958 . A 24 DA H5'' . 30552 1 269 . 1 1 25 25 DA H8 H 1 7.919 0.002 . 1 . . 724 . A 24 DA H8 . 30552 1 270 . 1 1 25 25 DA C2 C 13 155.124 . . 1 . . 789 . A 24 DA C2 . 30552 1 271 . 1 1 25 25 DA C8 C 13 141.965 . . 1 . . 726 . A 24 DA C8 . 30552 1 272 . 1 1 26 26 DA H1' H 1 5.890 0.001 . 1 . . 906 . A 25 DA H1' . 30552 1 273 . 1 1 26 26 DA H2 H 1 7.637 0.002 . 1 . . 786 . A 25 DA H2 . 30552 1 274 . 1 1 26 26 DA H2' H 1 2.505 0.002 . 1 . . 914 . A 25 DA H2' . 30552 1 275 . 1 1 26 26 DA H2'' H 1 2.545 0.003 . 1 . . 915 . A 25 DA H2'' . 30552 1 276 . 1 1 26 26 DA H3' H 1 4.801 0.003 . 1 . . 907 . A 25 DA H3' . 30552 1 277 . 1 1 26 26 DA H4' H 1 4.236 0.003 . 1 . . 959 . A 25 DA H4' . 30552 1 278 . 1 1 26 26 DA H5' H 1 3.991 0.002 . 2 . . 960 . A 25 DA H5' . 30552 1 279 . 1 1 26 26 DA H5'' H 1 3.812 0.003 . 2 . . 961 . A 25 DA H5'' . 30552 1 280 . 1 1 26 26 DA H8 H 1 7.964 0.001 . 1 . . 631 . A 25 DA H8 . 30552 1 281 . 1 1 26 26 DA C2 C 13 155.185 . . 1 . . 787 . A 25 DA C2 . 30552 1 282 . 1 1 26 26 DA C8 C 13 141.459 . . 1 . . 725 . A 25 DA C8 . 30552 1 283 . 1 1 27 27 DT H1' H 1 5.872 0.004 . 1 . . 639 . A 26 DT H1' . 30552 1 284 . 1 1 27 27 DT H2' H 1 2.103 0.001 . 1 . . 920 . A 26 DT H2' . 30552 1 285 . 1 1 27 27 DT H2'' H 1 2.145 0.003 . 1 . . 922 . A 26 DT H2'' . 30552 1 286 . 1 1 27 27 DT H3' H 1 4.393 0.003 . 1 . . 921 . A 26 DT H3' . 30552 1 287 . 1 1 27 27 DT H4' H 1 3.940 0.004 . 1 . . 981 . A 26 DT H4' . 30552 1 288 . 1 1 27 27 DT H6 H 1 7.262 0.002 . 1 . . 633 . A 26 DT H6 . 30552 1 289 . 1 1 27 27 DT H71 H 1 1.540 0.003 . 1 . . 632 . A 26 DT H71 . 30552 1 290 . 1 1 27 27 DT H72 H 1 1.540 0.003 . 1 . . 632 . A 26 DT H72 . 30552 1 291 . 1 1 27 27 DT H73 H 1 1.540 0.003 . 1 . . 632 . A 26 DT H73 . 30552 1 292 . 1 1 27 27 DT C6 C 13 139.595 . . 1 . . 779 . A 26 DT C6 . 30552 1 stop_ save_