data_34228 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34228 _Entry.Title ; DNA-RNA Hybrid Quadruplex with Flipped Tetrad ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-09 _Entry.Accession_date 2018-01-09 _Entry.Last_release_date 2018-01-17 _Entry.Original_release_date 2018-01-17 _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' 34228 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 L. Haase L. . . . 34228 2 J. Dickerhoff J. . . . 34228 3 K. Weisz K. . . . 34228 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA-RNA hybrid' . 34228 quadruplex . 34228 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34228 spectral_peak_list 1 34228 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 34228 '1H chemical shifts' 142 34228 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 . . 2018-09-19 . original BMRB . 34228 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6FFR . 34228 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34228 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; DNA-RNA Hybrid Quadruplex with Flipped Tetrad ; _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 L. Haase L. . . . 34228 1 2 J. Dickerhoff J. . . . 34228 1 3 K. Weisz K. . . . 34228 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34228 _Assembly.ID 1 _Assembly.Name "DNA/RNA (5'-R(*G)-D(P*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*GP*GP*GP*GP*AP*C)-R(P*G)-D(P*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 entity_1 1 $entity_1 A A yes . . . . . . 34228 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34228 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type 'polydeoxyribonucleotide/polyribonucleotide hybrid' _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGATGGGACACAGGGGACG GG ; _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 22 _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 7004.491 _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 . G . 34228 1 2 . DG . 34228 1 3 . DG . 34228 1 4 . DA . 34228 1 5 . DT . 34228 1 6 . DG . 34228 1 7 . DG . 34228 1 8 . DG . 34228 1 9 . DA . 34228 1 10 . DC . 34228 1 11 . DA . 34228 1 12 . DC . 34228 1 13 . DA . 34228 1 14 . DG . 34228 1 15 . DG . 34228 1 16 . DG . 34228 1 17 . DG . 34228 1 18 . DA . 34228 1 19 . DC . 34228 1 20 . G . 34228 1 21 . DG . 34228 1 22 . DG . 34228 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 . G 1 1 34228 1 . DG 2 2 34228 1 . DG 3 3 34228 1 . DA 4 4 34228 1 . DT 5 5 34228 1 . DG 6 6 34228 1 . DG 7 7 34228 1 . DG 8 8 34228 1 . DA 9 9 34228 1 . DC 10 10 34228 1 . DA 11 11 34228 1 . DC 12 12 34228 1 . DA 13 13 34228 1 . DG 14 14 34228 1 . DG 15 15 34228 1 . DG 16 16 34228 1 . DG 17 17 34228 1 . DA 18 18 34228 1 . DC 19 19 34228 1 . G 20 20 34228 1 . DG 21 21 34228 1 . DG 22 22 34228 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 34228 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34228 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 34228 _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' . . . . . . . . . . . . . . . . 34228 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34228 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM potassium phosphate, 0.48 mM DNA/RNA (5'-R(*G)-D(P*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*GP*GP*GP*GP*AP*C)-R(P*G)-D(P*GP*G)-3'), 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34228 1 2 entity_1 'natural abundance' 1 $assembly 1 $entity_1 . . 0.48 . . mM . . . . 34228 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34228 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM potassium phosphate, 0.48 mM DNA/RNA (5'-R(*G)-D(P*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*GP*GP*GP*GP*AP*C)-R(P*G)-D(P*GP*G)-3'), 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34228 2 2 entity_1 'natural abundance' 1 $assembly 1 $entity_1 . . 0.48 . . mM . . . . 34228 2 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 34228 _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' 10 . mM 34228 1 pH 7 . pH 34228 1 pressure 1 . atm 34228 1 temperature 298 . K 34228 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34228 _Software.ID 1 _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' . . 34228 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34228 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34228 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34228 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34228 2 'peak picking' 34228 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34228 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.46 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34228 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34228 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34228 _Software.ID 4 _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' . . 34228 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34228 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 34228 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34228 _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 Avance . 600 . . . 34228 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 34228 _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 mixing time 500 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 1 2 '2D 1H-1H NOESY mixing time 300 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 1 3 '2D 1H-1H NOESY mixing time 150 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 1 4 '2D 1H-1H NOESY mixing time 80 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 1 6 '2D 1H-1H NOESY mixing time 300 ms' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 1 8 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34228 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 34228 _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 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25145020 . . . . . 34228 1 H 1 water protons . . . . ppm 4.78 internal direct 1 . . . . . 34228 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 34228 _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 mixing time 500 ms' . . . 34228 1 2 '2D 1H-1H NOESY mixing time 300 ms' . . . 34228 1 3 '2D 1H-1H NOESY mixing time 150 ms' . . . 34228 1 4 '2D 1H-1H NOESY mixing time 80 ms' . . . 34228 1 5 '2D 1H-13C HSQC aromatic' . . . 34228 1 6 '2D 1H-1H NOESY mixing time 300 ms' . . . 34228 1 7 '2D 1H-13C HSQC aromatic' . . . 34228 1 8 '2D DQF-COSY' . . . 34228 1 9 '2D 1H-1H TOCSY' . . . 34228 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 G H1 H 1 11.622 0.002 . 1 . . 733 . A 1 G H1 . 34228 1 2 . 1 1 1 1 G H1' H 1 5.858 0.001 . 1 . . 631 . A 1 G H1' . 34228 1 3 . 1 1 1 1 G H2' H 1 4.900 0.001 . 1 . . 485 . A 1 G H2' . 34228 1 4 . 1 1 1 1 G H3' H 1 4.711 0.002 . 1 . . 663 . A 1 G H3' . 34228 1 5 . 1 1 1 1 G H4' H 1 4.479 0.002 . 1 . . 662 . A 1 G H4' . 34228 1 6 . 1 1 1 1 G H8 H 1 8.005 0.001 . 1 . . 484 . A 1 G H8 . 34228 1 7 . 1 1 1 1 G C8 C 13 137.831 . . 1 . . 703 . A 1 G C8 . 34228 1 8 . 1 1 2 2 DG H1 H 1 11.341 0.002 . 1 . . 732 . A 2 DG H1 . 34228 1 9 . 1 1 2 2 DG H1' H 1 6.242 0.003 . 1 . . 489 . A 2 DG H1' . 34228 1 10 . 1 1 2 2 DG H2' H 1 2.709 0.001 . 1 . . 488 . A 2 DG H2' . 34228 1 11 . 1 1 2 2 DG H2'' H 1 2.613 0.005 . 1 . . 487 . A 2 DG H2'' . 34228 1 12 . 1 1 2 2 DG H3' H 1 4.972 0.002 . 1 . . 670 . A 2 DG H3' . 34228 1 13 . 1 1 2 2 DG H4' H 1 4.546 0.001 . 1 . . 664 . A 2 DG H4' . 34228 1 14 . 1 1 2 2 DG H8 H 1 7.745 0.001 . 1 . . 486 . A 2 DG H8 . 34228 1 15 . 1 1 2 2 DG C8 C 13 137.978 . . 1 . . 697 . A 2 DG C8 . 34228 1 16 . 1 1 3 3 DG H1 H 1 11.212 0.001 . 1 . . 731 . A 3 DG H1 . 34228 1 17 . 1 1 3 3 DG H1' H 1 6.173 0.004 . 1 . . 491 . A 3 DG H1' . 34228 1 18 . 1 1 3 3 DG H2' H 1 2.696 0.005 . 1 . . 492 . A 3 DG H2' . 34228 1 19 . 1 1 3 3 DG H2'' H 1 2.594 0.002 . 1 . . 509 . A 3 DG H2'' . 34228 1 20 . 1 1 3 3 DG H3' H 1 5.008 0.002 . 1 . . 673 . A 3 DG H3' . 34228 1 21 . 1 1 3 3 DG H4' H 1 4.164 0.001 . 1 . . 674 . A 3 DG H4' . 34228 1 22 . 1 1 3 3 DG H8 H 1 7.658 0.001 . 1 . . 490 . A 3 DG H8 . 34228 1 23 . 1 1 3 3 DG C8 C 13 137.490 . . 1 . . 696 . A 3 DG C8 . 34228 1 24 . 1 1 4 4 DA H1' H 1 6.604 0.001 . 1 . . 541 . A 4 DA H1' . 34228 1 25 . 1 1 4 4 DA H2 H 1 8.316 0.003 . 1 . . 746 . A 4 DA H2 . 34228 1 26 . 1 1 4 4 DA H2' H 1 2.921 0.005 . 1 . . 543 . A 4 DA H2' . 34228 1 27 . 1 1 4 4 DA H2'' H 1 2.919 0.002 . 1 . . 747 . A 4 DA H2'' . 34228 1 28 . 1 1 4 4 DA H3' H 1 4.879 0.001 . 1 . . 718 . A 4 DA H3' . 34228 1 29 . 1 1 4 4 DA H4' H 1 4.631 0.002 . 1 . . 717 . A 4 DA H4' . 34228 1 30 . 1 1 4 4 DA H8 H 1 8.586 0.001 . 1 . . 540 . A 4 DA H8 . 34228 1 31 . 1 1 4 4 DA C8 C 13 142.641 . . 1 . . 689 . A 4 DA C8 . 34228 1 32 . 1 1 5 5 DT H1' H 1 6.575 0.002 . 1 . . 504 . A 5 DT H1' . 34228 1 33 . 1 1 5 5 DT H2' H 1 2.633 0.001 . 1 . . 507 . A 5 DT H2' . 34228 1 34 . 1 1 5 5 DT H2'' H 1 2.633 0.001 . 1 . . 508 . A 5 DT H2'' . 34228 1 35 . 1 1 5 5 DT H3' H 1 5.048 0.002 . 1 . . 712 . A 5 DT H3' . 34228 1 36 . 1 1 5 5 DT H4' H 1 4.515 0.002 . 1 . . 714 . A 5 DT H4' . 34228 1 37 . 1 1 5 5 DT H6 H 1 7.874 0.001 . 1 . . 505 . A 5 DT H6 . 34228 1 38 . 1 1 5 5 DT H71 H 1 2.056 0.001 . 1 . . 506 . A 5 DT H71 . 34228 1 39 . 1 1 5 5 DT H72 H 1 2.056 0.001 . 1 . . 506 . A 5 DT H72 . 34228 1 40 . 1 1 5 5 DT H73 H 1 2.056 0.001 . 1 . . 506 . A 5 DT H73 . 34228 1 41 . 1 1 5 5 DT C6 C 13 140.198 . . 1 . . 708 . A 5 DT C6 . 34228 1 42 . 1 1 6 6 DG H1 H 1 11.557 0.001 . 1 . . 728 . A 6 DG H1 . 34228 1 43 . 1 1 6 6 DG H1' H 1 6.118 0.002 . 1 . . 501 . A 6 DG H1' . 34228 1 44 . 1 1 6 6 DG H2' H 1 2.521 0.001 . 1 . . 502 . A 6 DG H2' . 34228 1 45 . 1 1 6 6 DG H2'' H 1 2.982 0.001 . 1 . . 503 . A 6 DG H2'' . 34228 1 46 . 1 1 6 6 DG H3' H 1 4.987 0.001 . 1 . . 677 . A 6 DG H3' . 34228 1 47 . 1 1 6 6 DG H4' H 1 4.441 0.003 . 1 . . 665 . A 6 DG H4' . 34228 1 48 . 1 1 6 6 DG H8 H 1 7.964 0.001 . 1 . . 701 . A 6 DG H8 . 34228 1 49 . 1 1 6 6 DG C8 C 13 138.326 . . 1 . . 702 . A 6 DG C8 . 34228 1 50 . 1 1 7 7 DG H1 H 1 11.408 0.002 . 1 . . 729 . A 7 DG H1 . 34228 1 51 . 1 1 7 7 DG H1' H 1 5.952 0.002 . 1 . . 498 . A 7 DG H1' . 34228 1 52 . 1 1 7 7 DG H2' H 1 2.702 0.002 . 1 . . 499 . A 7 DG H2' . 34228 1 53 . 1 1 7 7 DG H2'' H 1 2.753 0.002 . 1 . . 500 . A 7 DG H2'' . 34228 1 54 . 1 1 7 7 DG H3' H 1 5.095 0.001 . 1 . . 676 . A 7 DG H3' . 34228 1 55 . 1 1 7 7 DG H4' H 1 4.442 0.003 . 1 . . 675 . A 7 DG H4' . 34228 1 56 . 1 1 7 7 DG H8 H 1 7.770 0.001 . 1 . . 497 . A 7 DG H8 . 34228 1 57 . 1 1 7 7 DG C8 C 13 137.490 . . 1 . . 698 . A 7 DG C8 . 34228 1 58 . 1 1 8 8 DG H1 H 1 11.152 0.003 . 1 . . 730 . A 8 DG H1 . 34228 1 59 . 1 1 8 8 DG H1' H 1 5.880 0.003 . 1 . . 496 . A 8 DG H1' . 34228 1 60 . 1 1 8 8 DG H2' H 1 2.112 0.002 . 1 . . 494 . A 8 DG H2' . 34228 1 61 . 1 1 8 8 DG H2'' H 1 2.386 0.001 . 1 . . 495 . A 8 DG H2'' . 34228 1 62 . 1 1 8 8 DG H3' H 1 4.943 0.002 . 1 . . 679 . A 8 DG H3' . 34228 1 63 . 1 1 8 8 DG H4' H 1 4.419 0.004 . 1 . . 678 . A 8 DG H4' . 34228 1 64 . 1 1 8 8 DG H8 H 1 7.489 0.001 . 1 . . 493 . A 8 DG H8 . 34228 1 65 . 1 1 8 8 DG C8 C 13 136.725 . . 1 . . 695 . A 8 DG C8 . 34228 1 66 . 1 1 9 9 DA H1' H 1 6.084 0.002 . 1 . . 523 . A 9 DA H1' . 34228 1 67 . 1 1 9 9 DA H2 H 1 7.583 0.002 . 1 . . 744 . A 9 DA H2 . 34228 1 68 . 1 1 9 9 DA H2' H 1 2.697 0.005 . 1 . . 525 . A 9 DA H2' . 34228 1 69 . 1 1 9 9 DA H2'' H 1 2.565 0.004 . 1 . . 524 . A 9 DA H2'' . 34228 1 70 . 1 1 9 9 DA H3' H 1 4.966 0.003 . 1 . . 672 . A 9 DA H3' . 34228 1 71 . 1 1 9 9 DA H4' H 1 4.425 0.001 . 1 . . 671 . A 9 DA H4' . 34228 1 72 . 1 1 9 9 DA H8 H 1 8.078 0.001 . 1 . . 522 . A 9 DA H8 . 34228 1 73 . 1 1 9 9 DA C8 C 13 141.729 . . 1 . . 704 . A 9 DA C8 . 34228 1 74 . 1 1 10 10 DC H1' H 1 5.844 0.003 . 1 . . 527 . A 10 DC H1' . 34228 1 75 . 1 1 10 10 DC H2' H 1 2.156 0.005 . 1 . . 530 . A 10 DC H2' . 34228 1 76 . 1 1 10 10 DC H2'' H 1 1.773 0.003 . 1 . . 529 . A 10 DC H2'' . 34228 1 77 . 1 1 10 10 DC H3' H 1 4.590 0.003 . 1 . . 686 . A 10 DC H3' . 34228 1 78 . 1 1 10 10 DC H4' H 1 3.951 0.001 . 1 . . 685 . A 10 DC H4' . 34228 1 79 . 1 1 10 10 DC H5 H 1 5.917 . . 1 . . 528 . A 10 DC H5 . 34228 1 80 . 1 1 10 10 DC H6 H 1 7.573 0.001 . 1 . . 526 . A 10 DC H6 . 34228 1 81 . 1 1 10 10 DC C6 C 13 143.441 . . 1 . . 691 . A 10 DC C6 . 34228 1 82 . 1 1 11 11 DA H1' H 1 5.778 0.002 . 1 . . 532 . A 11 DA H1' . 34228 1 83 . 1 1 11 11 DA H2 H 1 7.728 0.002 . 1 . . 742 . A 11 DA H2 . 34228 1 84 . 1 1 11 11 DA H2' H 1 2.363 0.005 . 1 . . 533 . A 11 DA H2' . 34228 1 85 . 1 1 11 11 DA H2'' H 1 2.123 0.004 . 1 . . 546 . A 11 DA H2'' . 34228 1 86 . 1 1 11 11 DA H3' H 1 4.511 . . 1 . . 757 . A 11 DA H3' . 34228 1 87 . 1 1 11 11 DA H4' H 1 3.944 0.007 . 1 . . 666 . A 11 DA H4' . 34228 1 88 . 1 1 11 11 DA H8 H 1 7.862 0.001 . 1 . . 531 . A 11 DA H8 . 34228 1 89 . 1 1 11 11 DA C8 C 13 141.646 . . 1 . . 707 . A 11 DA C8 . 34228 1 90 . 1 1 12 12 DC H1' H 1 5.517 0.003 . 1 . . 535 . A 12 DC H1' . 34228 1 91 . 1 1 12 12 DC H2' H 1 1.768 0.01 . 1 . . 537 . A 12 DC H2' . 34228 1 92 . 1 1 12 12 DC H2'' H 1 2.021 0.006 . 1 . . 538 . A 12 DC H2'' . 34228 1 93 . 1 1 12 12 DC H3' H 1 4.374 0.001 . 1 . . 687 . A 12 DC H3' . 34228 1 94 . 1 1 12 12 DC H5 H 1 5.263 0.002 . 1 . . 536 . A 12 DC H5 . 34228 1 95 . 1 1 12 12 DC H6 H 1 7.089 0.001 . 1 . . 534 . A 12 DC H6 . 34228 1 96 . 1 1 12 12 DC C6 C 13 143.928 . . 1 . . 709 . A 12 DC C6 . 34228 1 97 . 1 1 13 13 DA H1' H 1 5.756 0.003 . 1 . . 539 . A 13 DA H1' . 34228 1 98 . 1 1 13 13 DA H2 H 1 7.786 0.002 . 1 . . 743 . A 13 DA H2 . 34228 1 99 . 1 1 13 13 DA H2' H 1 2.275 0.002 . 1 . . 544 . A 13 DA H2' . 34228 1 100 . 1 1 13 13 DA H2'' H 1 2.625 0.002 . 1 . . 545 . A 13 DA H2'' . 34228 1 101 . 1 1 13 13 DA H8 H 1 7.879 0.002 . 1 . . 705 . A 13 DA H8 . 34228 1 102 . 1 1 13 13 DA C8 C 13 141.367 . . 1 . . 706 . A 13 DA C8 . 34228 1 103 . 1 1 14 14 DG H1 H 1 11.401 0.004 . 1 . . 741 . A 14 DG H1 . 34228 1 104 . 1 1 14 14 DG H1' H 1 6.052 0.002 . 1 . . 511 . A 14 DG H1' . 34228 1 105 . 1 1 14 14 DG H2' H 1 3.701 0.007 . 1 . . 517 . A 14 DG H2' . 34228 1 106 . 1 1 14 14 DG H2'' H 1 3.114 0.001 . 1 . . 516 . A 14 DG H2'' . 34228 1 107 . 1 1 14 14 DG H3' H 1 4.441 0.001 . 1 . . 688 . A 14 DG H3' . 34228 1 108 . 1 1 14 14 DG H8 H 1 7.234 0.001 . 1 . . 510 . A 14 DG H8 . 34228 1 109 . 1 1 14 14 DG C8 C 13 141.318 . . 1 . . 693 . A 14 DG C8 . 34228 1 110 . 1 1 15 15 DG H1 H 1 11.458 0.002 . 1 . . 740 . A 15 DG H1 . 34228 1 111 . 1 1 15 15 DG H1' H 1 5.812 0.005 . 1 . . 513 . A 15 DG H1' . 34228 1 112 . 1 1 15 15 DG H2' H 1 2.922 0.004 . 1 . . 519 . A 15 DG H2' . 34228 1 113 . 1 1 15 15 DG H2'' H 1 2.802 0.001 . 1 . . 518 . A 15 DG H2'' . 34228 1 114 . 1 1 15 15 DG H3' H 1 5.037 0.001 . 1 . . 723 . A 15 DG H3' . 34228 1 115 . 1 1 15 15 DG H8 H 1 7.339 0.001 . 1 . . 512 . A 15 DG H8 . 34228 1 116 . 1 1 15 15 DG C8 C 13 140.692 . . 1 . . 692 . A 15 DG C8 . 34228 1 117 . 1 1 16 16 DG H1 H 1 11.036 0.004 . 1 . . 739 . A 16 DG H1 . 34228 1 118 . 1 1 16 16 DG H1' H 1 5.867 0.003 . 1 . . 515 . A 16 DG H1' . 34228 1 119 . 1 1 16 16 DG H2' H 1 2.672 0.004 . 1 . . 521 . A 16 DG H2' . 34228 1 120 . 1 1 16 16 DG H2'' H 1 2.361 0.003 . 1 . . 520 . A 16 DG H2'' . 34228 1 121 . 1 1 16 16 DG H3' H 1 5.009 0.001 . 1 . . 724 . A 16 DG H3' . 34228 1 122 . 1 1 16 16 DG H4' H 1 4.304 0.002 . 1 . . 660 . A 16 DG H4' . 34228 1 123 . 1 1 16 16 DG H8 H 1 7.547 0.002 . 1 . . 514 . A 16 DG H8 . 34228 1 124 . 1 1 16 16 DG C8 C 13 141.388 . . 1 . . 694 . A 16 DG C8 . 34228 1 125 . 1 1 17 17 DG H1' H 1 5.629 0.002 . 1 . . 636 . A 17 DG H1' . 34228 1 126 . 1 1 17 17 DG H2' H 1 2.299 0.001 . 2 . . 637 . A 17 DG H2' . 34228 1 127 . 1 1 17 17 DG H2'' H 1 2.354 0.003 . 2 . . 638 . A 17 DG H2'' . 34228 1 128 . 1 1 17 17 DG H8 H 1 7.766 0.001 . 1 . . 635 . A 17 DG H8 . 34228 1 129 . 1 1 18 18 DA H1' H 1 6.044 0.002 . 1 . . 639 . A 18 DA H1' . 34228 1 130 . 1 1 18 18 DA H2 H 1 7.805 0.002 . 1 . . 745 . A 18 DA H2 . 34228 1 131 . 1 1 18 18 DA H2' H 1 2.349 0.002 . 1 . . 640 . A 18 DA H2' . 34228 1 132 . 1 1 18 18 DA H2'' H 1 2.349 0.002 . 1 . . 641 . A 18 DA H2'' . 34228 1 133 . 1 1 18 18 DA H3' H 1 4.681 0.002 . 1 . . 716 . A 18 DA H3' . 34228 1 134 . 1 1 18 18 DA H8 H 1 7.875 0.001 . 1 . . 643 . A 18 DA H8 . 34228 1 135 . 1 1 18 18 DA C8 C 13 141.367 . . 1 . . 758 . A 18 DA C8 . 34228 1 136 . 1 1 19 19 DC H1' H 1 5.691 0.006 . 1 . . 737 . A 19 DC H1' . 34228 1 137 . 1 1 19 19 DC H2' H 1 2.114 0.011 . 2 . . 470 . A 19 DC H2' . 34228 1 138 . 1 1 19 19 DC H2'' H 1 2.365 0.004 . 2 . . 471 . A 19 DC H2'' . 34228 1 139 . 1 1 19 19 DC H3' H 1 4.584 0.006 . 1 . . 754 . A 19 DC H3' . 34228 1 140 . 1 1 19 19 DC H5 H 1 5.786 0.004 . 1 . . 472 . A 19 DC H5 . 34228 1 141 . 1 1 19 19 DC H6 H 1 7.300 0.001 . 1 . . 469 . A 19 DC H6 . 34228 1 142 . 1 1 19 19 DC C6 C 13 142.870 . . 1 . . 710 . A 19 DC C6 . 34228 1 143 . 1 1 20 20 G H1 H 1 11.604 0.001 . 1 . . 735 . A 20 G H1 . 34228 1 144 . 1 1 20 20 G H1' H 1 5.611 0.004 . 1 . . 473 . A 20 G H1' . 34228 1 145 . 1 1 20 20 G H2' H 1 4.922 0.0 . 1 . . 474 . A 20 G H2' . 34228 1 146 . 1 1 20 20 G H8 H 1 8.173 0.001 . 1 . . 483 . A 20 G H8 . 34228 1 147 . 1 1 20 20 G C8 C 13 138.882 . . 1 . . 690 . A 20 G C8 . 34228 1 148 . 1 1 21 21 DG H1 H 1 11.523 0.002 . 1 . . 734 . A 21 DG H1 . 34228 1 149 . 1 1 21 21 DG H1' H 1 6.038 0.001 . 1 . . 478 . A 21 DG H1' . 34228 1 150 . 1 1 21 21 DG H2' H 1 2.521 0.004 . 1 . . 477 . A 21 DG H2' . 34228 1 151 . 1 1 21 21 DG H2'' H 1 2.675 0.002 . 1 . . 476 . A 21 DG H2'' . 34228 1 152 . 1 1 21 21 DG H3' H 1 4.986 0.001 . 1 . . 681 . A 21 DG H3' . 34228 1 153 . 1 1 21 21 DG H4' H 1 4.450 0.001 . 1 . . 680 . A 21 DG H4' . 34228 1 154 . 1 1 21 21 DG H8 H 1 7.938 0.001 . 1 . . 475 . A 21 DG H8 . 34228 1 155 . 1 1 21 21 DG C8 C 13 138.326 . . 1 . . 700 . A 21 DG C8 . 34228 1 156 . 1 1 22 22 DG H1 H 1 11.519 0.005 . 1 . . 736 . A 22 DG H1 . 34228 1 157 . 1 1 22 22 DG H1' H 1 6.334 0.002 . 1 . . 480 . A 22 DG H1' . 34228 1 158 . 1 1 22 22 DG H2' H 1 2.603 0.003 . 1 . . 482 . A 22 DG H2' . 34228 1 159 . 1 1 22 22 DG H2'' H 1 2.454 0.0 . 1 . . 481 . A 22 DG H2'' . 34228 1 160 . 1 1 22 22 DG H3' H 1 4.687 0.001 . 1 . . 669 . A 22 DG H3' . 34228 1 161 . 1 1 22 22 DG H4' H 1 4.353 0.002 . 1 . . 668 . A 22 DG H4' . 34228 1 162 . 1 1 22 22 DG H8 H 1 7.906 0.001 . 1 . . 479 . A 22 DG H8 . 34228 1 163 . 1 1 22 22 DG C8 C 13 137.873 . . 1 . . 699 . A 22 DG C8 . 34228 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34228 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY mixing time 300 ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; #Assign F1 Assign F2 Position F1 Position F2 Height 1G00H1 2GuaH1 11.600 11.620 105161 1G00H1' 1G00H4' 5.900 5.860 594649 1G00H1' 1G00H3' 5.900 5.860 340657 1G00H1' 1G00H2' 5.900 5.860 845579 1G00H8 1G00H2' 8.000 8.010 512839 1G00H8 1G00H1' 8.000 8.000 564810 1G00H8 1G00H4' 8.000 8.000 281238 1G00H8 1G00H3' 8.000 8.000 518454 1G00H8 16GuaH1 8.000 8.010 66980 1G00H8 2GuaH8 8.000 8.010 111600 2GuaH1 3GuaH1 11.300 11.340 128936 2GuaH1 3GuaH1' 11.300 11.340 65878 2GuaH1' 2GuaH2'' 6.200 6.240 447401 2GuaH1' 2GuaH2' 6.200 6.240 1434940 2GuaH1' 2GuaH4' 6.200 6.240 294468 2GuaH1' 2GuaH3' 6.200 6.240 135130 2GuaH8 1G00H2' 7.700 7.750 1145820 2GuaH8 2GuaH2'' 7.700 7.750 1280980 2GuaH8 2GuaH2' 7.700 7.750 707872 2GuaH8 2GuaH1' 7.700 7.740 215987 2GuaH8 1G00H1' 7.700 7.750 358550 2GuaH8 1G00H4' 7.700 7.750 313704 2GuaH8 1G00H3' 7.700 7.740 503747 2GuaH8 2GuaH4' 7.700 7.740 185109 2GuaH8 2GuaH3' 7.700 7.740 415800 2GuaH8 15GuaH1 7.700 7.750 103474 3GuaH1' 3GuaH2'' 6.200 6.170 683603 3GuaH1' 3GuaH2' 6.200 6.180 766494 3GuaH1' 3GuaH3' 6.200 6.170 169087 3GuaH1' 3GuaH4' 6.200 6.170 265844 3GuaH8 2GuaH1' 7.700 7.660 284751 3GuaH8 3GuaH1' 7.700 7.660 348673 3GuaH8 2GuaH2'' 7.700 7.660 1299240 3GuaH8 2GuaH2' 7.700 7.660 2003120 3GuaH8 3GuaH2' 7.700 7.660 2088330 3GuaH8 3GuaH2'' 7.700 7.660 1346260 3GuaH8 3GuaH3' 7.700 7.660 361847 3GuaH8 2GuaH3' 7.700 7.660 231969 3GuaH8 3GuaH4' 7.700 7.660 134919 3GuaH8 14GuaH1 7.700 7.660 80600 3GuaH8 13AdeH2 7.700 7.660 156094 4AdeH1' 4AdeH2* 6.600 6.600 1335640 4AdeH1' 4AdeH4' 6.600 6.600 372660 4AdeH1' 4AdeH3' 6.600 6.600 136056 4AdeH8 4AdeH1' 8.600 8.590 707553 4AdeH8 4AdeH2'* 8.600 8.590 2290750 4AdeH8 4AdeH4' 8.600 8.590 96715 4AdeH8 4AdeH3' 8.600 8.590 219165 4AdeH8 3GuaH3' 8.600 8.580 133901 4AdeH8 4AdeH4' 8.600 8.580 177876 4AdeH8 3GuaH1' 8.600 8.590 64647 5ThyH1' 5ThyH2'* 6.600 6.570 957251 5ThyH1' 5ThyH4' 6.600 6.570 260577 5ThyH1' 5ThyH3' 6.600 6.570 164683 5ThyH2'* 5ThyH7* 2.600 2.630 125152 5ThyH6 5ThyH1' 7.900 7.870 768749 5ThyH6 5ThyH7* 7.900 7.870 2471250 5ThyH6 5ThyH2* 7.900 7.870 3507940 5ThyH6 5ThyH3' 7.900 7.870 583092 5ThyH6 5ThyH4' 7.900 7.870 208264 5ThyH6 4AdeH3' 7.900 7.870 168486 5ThyH6 4AdeH4' 7.900 7.870 164189 5ThyH6 4AdeH2* 7.900 7.870 135952 6GuaH1 7GuaH1 11.600 11.560 139330 6GuaH1 19CytH5 11.600 11.560 146579 6GuaH1' 6GuaH2' 6.100 6.120 358368 6GuaH1' 6GuaH2'' 6.100 6.120 543514 6GuaH1' 6GuaH4' 6.100 6.120 301992 6GuaH1' 6GuaH3' 6.100 6.110 161625 6GuaH8 6GuaH1' 8.000 7.960 449033 6GuaH8 6GuaH2' 8.000 7.960 1424830 6GuaH8 6GuaH2'' 8.000 7.960 718778 6GuaH8 5ThyH1' 8.000 7.960 327151 6GuaH8 6GuaH4' 8.000 7.960 224162 6GuaH8 6GuaH3' 8.000 7.960 539306 6GuaH8 2GuaH1 8.000 7.960 92511 6GuaH8 1G00H1 8.000 7.970 92158 6GuaH8 5ThyH2* 8.000 7.960 258104 6GuaH8 7GuaH8 8.000 7.960 119798 6GuaH8 5ThyH4' 8.000 7.960 88372 7GuaH1 8GuaH1 11.400 11.410 151706 7GuaH1' 7GuaH2' 6.000 5.950 376523 7GuaH1' 7GuaH2'' 6.000 5.950 493493 7GuaH1' 7GuaH4' 6.000 5.960 332984 7GuaH1' 7GuaH3' 6.000 5.950 173423 7GuaH8 7GuaH1' 7.800 7.770 356770 7GuaH8 7GuaH2' 7.800 7.770 1189400 7GuaH8 7GuaH2'' 7.800 7.770 763062 7GuaH8 6GuaH1' 7.800 7.770 464977 7GuaH8 6GuaH2' 7.800 7.770 682291 7GuaH8 6GuaH2'' 7.800 7.770 939205 7GuaH8 8GuaH8 7.800 7.770 160726 7GuaH8 6GuaH8 7.800 7.770 177274 7GuaH8 (6Gua/7Gua)H4' 7.800 7.770 215243 7GuaH8 7GuaH3' 7.800 7.770 363011 7GuaH8 6GuaH3' 7.800 7.770 308203 7GuaH8 2GuaH1 7.800 7.770 106617 8GuaH1 12CytH5 11.100 11.150 62892 8GuaH1' 8GuaH2' 5.900 5.880 273134 8GuaH1' 8GuaH2'' 5.900 5.880 596951 8GuaH1' 8GuaH4' 5.900 5.880 389327 8GuaH1' 8GuaH3' 5.900 5.880 85511 8GuaH8 8GuaH2' 7.500 7.490 1362570 8GuaH8 8GuaH2'' 7.500 7.490 805722 8GuaH8 8GuaH1' 7.500 7.490 280736 8GuaH8 7GuaH1' 7.500 7.490 547093 8GuaH8 7GuaH2' 7.500 7.490 604355 8GuaH8 7GuaH2'' 7.500 7.490 845837 8GuaH8 8GuaH4' 7.500 7.490 131619 8GuaH8 7GuaH3' 7.500 7.490 251169 8GuaH8 8GuaH3' 7.500 7.490 410935 8GuaH8 3GuaH1 7.500 7.490 80463 8GuaH8 7GuaH4' 7.500 7.490 84039 8GuaH8 11AdeH2 7.500 7.490 98776 9AdeH1' 9AdeH2'' 6.100 6.080 750210 9AdeH1' 9AdeH2' 6.100 6.080 352250 9AdeH1' 9AdeH3' 6.100 6.090 206830 9AdeH1' 9AdeH4' 6.100 6.080 430380 9AdeH1' 10CytH4' 6.100 6.080 216443 9AdeH2 9AdeH2'' 7.600 7.580 208545 9AdeH2 9AdeH2' 7.600 7.580 148308 9AdeH8 8GuaH1' 8.100 8.080 174207 9AdeH8 9AdeH1' 8.100 8.080 670321 9AdeH8 8GuaH2' 8.100 8.080 234610 9AdeH8 8GuaH2'' 8.100 8.080 366117 9AdeH8 9AdeH2'' 8.100 8.080 737734 9AdeH8 9AdeH2' 8.100 8.080 1301390 9AdeH8 (8Gua/9Ade)H4' 8.100 8.080 146364 9AdeH8 9AdeH3' 8.100 8.080 554266 9AdeH8 10CytH4' 8.100 8.080 110765 9AdeH8 8GuaH8 8.100 8.080 84024 9AdeH8 8GuaH3' 8.100 8.080 399131 10CytH1' 10CytH2'' 5.800 5.840 203963 10CytH1' 10CytH2' 5.800 5.840 399794 10CytH1' 10CytH3' 5.900 5.850 58030 10CytH1' 10CytH4' 5.800 5.850 104496 10CytH6 10CytH1' 7.600 7.570 116258 10CytH6 10CytH5 7.600 7.570 611274 10CytH6 10CytH2'' 7.600 7.570 299318 10CytH6 10CytH2' 7.600 7.570 161513 10CytH6 9AdeH2'' 7.600 7.580 104584 10CytH6 9AdeH2' 7.600 7.570 84704 10CytH6 10CytH3' 7.600 7.570 46080 10CytH6 10CytH4' 7.600 7.570 115877 10CytH6 9AdeH3' 7.600 7.570 97343 10CytH6 9AdeH1' 7.600 7.570 62281 11AdeH1' 11AdeH2'' 5.800 5.780 775172 11AdeH1' 11AdeH2' 5.800 5.780 347163 11AdeH1' 11AdeH4' 5.800 5.770 263453 11AdeH2 22GuaH1 7.700 7.720 94188 11AdeH2 3GuaH1 7.700 7.730 95747 11AdeH2 8GuaH1 7.700 7.730 88955 11AdeH2 11AdeH2'' 7.700 7.730 97470 11AdeH2 12CytH5 7.700 7.730 96209 11AdeH2 11AdeH1' 7.700 7.730 189380 11AdeH2 9AdeH3' 7.700 7.730 131096 11AdeH8 10CytH2'' 7.900 7.860 104717 11AdeH8 10CytH2' 7.900 7.860 469716 11AdeH8 11AdeH1' 7.900 7.860 627850 11AdeH8 11AdeH2' 7.900 7.860 1031560 11AdeH8 11AdeH2'' 7.900 7.860 404640 11AdeH8 11AdeH4' 7.900 7.860 193193 11AdeH8 10CytH3' 7.900 7.860 223774 11AdeH8 11AdeH3' 7.900 7.860 321600 11AdeH8 14GuaH2' 7.900 7.860 129463 12CytH1' 12CytH2'' 5.500 5.510 143952 12CytH1' 12CytH2' 5.500 5.510 108095 12CytH6 11AdeH2' 7.100 7.090 40589 12CytH6 12CytH1' 7.100 7.090 411704 12CytH6 12CytH5 7.100 7.090 588852 12CytH6 12CytH2' 7.100 7.090 427153 12CytH6 12CytH2'' 7.100 7.090 266723 12CytH6 12CytH3' 7.100 7.090 225879 12CytH6 11AdeH2'' 7.100 7.090 56168 12CytH6 11AdeH4' 7.100 7.090 66289 13AdeH1' 13AdeH2' 5.800 5.760 253790 13AdeH1' 13AdeH2'' 5.800 5.760 375160 13AdeH2 3GuaH1 7.800 7.790 93611 13AdeH2 22GuaH1 7.800 7.790 74813 13AdeH2 3GuaH1' 7.800 7.790 113703 13AdeH2 12CytH1' 7.800 7.790 125839 13AdeH2 3GuaH3' 7.800 7.780 148648 13AdeH2 3GuaH2'' 7.800 7.790 481998 13AdeH2 3GuaH2' 7.800 7.790 417011 13AdeH2 14GuaH1 7.800 7.790 66748 13AdeH8 12CytH2' 7.900 7.880 176718 13AdeH8 12CytH2'' 7.900 7.880 107880 13AdeH8 12CytH1' 7.900 7.880 124079 13AdeH8 13AdeH1' 7.900 7.880 369414 13AdeH8 13AdeH2' 7.900 7.880 761773 13AdeH8 13AdeH2'' 7.900 7.880 963577 13AdeH8 14GuaH1 7.900 7.880 237749 13AdeH8 12CytH3' 7.900 7.880 232946 14GuaH1 13AdeH1' 11.400 11.400 99964 14GuaH1' 14GuaH2'' 6.100 6.050 352578 14GuaH1' 14GuaH2' 6.100 6.050 214550 14GuaH1' 14GuaH3' 6.000 6.050 472516 14GuaH2' 14GuaH1' 3.700 3.700 155370 14GuaH8 14GuaH1' 7.200 7.230 2811860 14GuaH8 14GuaH2'' 7.200 7.230 305445 14GuaH8 14GuaH2' 7.200 7.230 156605 14GuaH8 14GuaH3' 7.200 7.240 114824 14GuaH8 22GuaH1 7.200 7.230 76058 14GuaH8 15GuaH1' 7.200 7.240 134977 14GuaH8 13AdeH1' 7.200 7.240 157924 15GuaH1 16GuaH1 11.500 11.460 156112 15GuaH1' 15GuaH2'' 5.800 5.810 275095 15GuaH1' 15GuaH3' 5.800 5.800 125366 15GuaH1' 15GuaH2' 5.800 5.810 157416 15GuaH8 15GuaH1' 7.300 7.340 3623330 15GuaH8 15GuaH2'' 7.300 7.340 388862 15GuaH8 15GuaH2' 7.300 7.340 192292 15GuaH8 15GuaH3' 7.300 7.340 122987 15GuaH8 21GuaH1 7.300 7.340 138832 15GuaH8 14GuaH1' 7.300 7.340 121031 16GuaH1' 16GuaH2'' 5.900 5.870 538783 16GuaH1' 16GuaH2' 5.900 5.870 255291 16GuaH1' 16GuaH4' 5.900 5.860 358753 16GuaH1' 16GuaH3' 5.900 5.870 137906 16GuaH8 16GuaH1' 7.500 7.550 3041020 16GuaH8 16GuaH2'' 7.500 7.550 336463 16GuaH8 16GuaH2' 7.500 7.550 184249 16GuaH8 16GuaH4' 7.500 7.550 280901 16GuaH8 16GuaH3' 7.500 7.540 134948 16GuaH8 21GuaH1 7.500 7.550 76397 16GuaH8 20GuaH1 7.500 7.550 70854 16GuaH8 15GuaH8 7.500 7.550 81519 17GuaH1' 17GuaH2'a 5.600 5.630 240174 17GuaH1' 17GuaH2'b 5.600 5.630 208478 17GuaH8 17GuaH1' 7.800 7.760 303772 17GuaH8 (17Gua/16Gua)H2'* 7.800 7.770 556473 17GuaH8 16GuaH2' 7.800 7.770 922652 17GuaH8 17GuaH2'a 7.800 7.770 420252 17GuaH8 16GuaH1' 7.800 7.770 89143 18AdeH1' 18AdeH2'* 6.000 6.040 587590 18AdeH1' 18AdeH3' 6.000 6.050 98121 18AdeH2 19CytH5 7.800 7.810 113583 18AdeH2 1G00H2' 7.800 7.800 139940 18AdeH8 17GuaH2'a 7.900 7.880 542233 18AdeH8 (17Gua/18Ade)H2'* 7.900 7.880 1913490 18AdeH8 18AdeH1' 7.900 7.870 280217 18AdeH8 17GuaH1' 7.900 7.870 156918 18AdeH8 18AdeH3' 7.900 7.870 310968 19CytH1' 19CytH2'a 5.700 5.690 143249 19CytH1' 19CytH2'b 5.700 5.680 271686 19CytH1' 19CytH3' 5.700 5.690 88450 19CytH6 19CytH2'a 7.300 7.300 363002 19CytH6 19CytH2'b 7.300 7.300 237651 19CytH6 19CytH5 7.300 7.300 810702 19CytH6 19CytH1' 7.300 7.300 84344 19CytH6 19CytH3' 7.300 7.300 107102 20GuaH1 21GuaH1 11.600 11.610 173871 20GuaH1 18AdeH1' 11.600 11.600 98056 20GuaH1 19CytH5 11.600 11.610 62383 20GuaH1 16GuaH1' 11.600 11.600 63649 20GuaH1' 20GuaH2' 5.600 5.610 124374 20GuaH8 19CytH2'a 8.200 8.170 171716 20GuaH8 19CytH2'b 8.200 8.170 343666 20GuaH8 20GuaH1' 8.200 8.170 377820 20GuaH8 20GuaH2' 8.200 8.170 2714060 20GuaH8 6GuaH1 8.200 8.170 104733 20GuaH8 19CytH1' 8.200 8.170 95253 20GuaH8 7GuaH1 8.200 8.170 76527 20GuaH8 19CytH6 8.200 8.170 96344 20GuaH8 21GuaH8 8.200 8.170 102899 20GuaH8 19CytH3' 8.200 8.170 84103 21GuaH1' 21GuaH2' 6.000 6.040 478573 21GuaH1' 21GuaH2'' 6.000 6.040 853750 21GuaH1' 21GuaH4' 6.000 6.040 630346 21GuaH1' 21GuaH3' 6.000 6.040 167970 21GuaH8 20GuaH2' 7.900 7.940 182201 21GuaH8 21GuaH2'' 7.900 7.940 547796 21GuaH8 21GuaH2' 7.900 7.940 1088450 21GuaH8 20GuaH1' 7.900 7.940 1567250 21GuaH8 21GuaH1' 7.900 7.940 364130 21GuaH8 21GuaH4' 7.900 7.940 368375 21GuaH8 21GuaH3' 7.900 7.940 340037 21GuaH8 7GuaH1 7.900 7.940 125848 21GuaH8 8GuaH1 7.900 7.940 59507 21GuaH8 19CytH1' 7.900 7.940 89364 22GuaH1 12CytH1' 11.500 11.510 87718 22GuaH1' 22GuaH2'' 6.300 6.330 760849 22GuaH1' 22GuaH2' 6.300 6.330 430902 22GuaH1' 22GuaH4' 6.300 6.330 348907 22GuaH1' 22GuaH3' 6.300 6.330 195743 22GuaH8 21GuaH1' 7.900 7.900 413302 22GuaH8 22GuaH1' 7.900 7.910 385092 22GuaH8 21GuaH2' 7.900 7.900 855305 22GuaH8 21GuaH2'' 7.900 7.910 980792 22GuaH8 22GuaH2'' 7.900 7.910 949460 22GuaH8 22GuaH2' 7.900 7.910 1538500 22GuaH8 22GuaH4' 7.900 7.910 147284 22GuaH8 22GuaH3' 7.900 7.910 410566 22GuaH8 21GuaH4' 7.900 7.910 112399 22GuaH8 21GuaH3' 7.900 7.910 334350 22GuaH8 8GuaH1 7.900 7.910 89445 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 9615.385 Hz . . . 2813.52 . . 34228 1 2 . . C 13 H . . 9615.388 Hz . . . 2813.52 . . 34228 1 stop_ save_