data_36174 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36174 _Entry.Title ; SOLUTION NMR STRUCTURE OF A 14-MER DOUBLE STRANDED DNA DUPLEX CGCGAAATTTCGCG ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-27 _Entry.Accession_date 2018-03-27 _Entry.Last_release_date 2018-04-25 _Entry.Original_release_date 2018-04-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 36174 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 S. Ganguly S. . . . 36174 2 G. Basu G. . . . 36174 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA DNA 36174 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36174 spectral_peak_list 1 36174 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 258 36174 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 . . 2023-02-08 2018-03-27 update BMRB 'update entry citation' 36174 1 . . 2019-08-06 2018-03-27 original author 'original release' 36174 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5ZLD . 36174 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36174 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34142803 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; DNA Minor Groove-Induced cis- trans Isomerization of a Near-Infrared Fluorescent Probe ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 60 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2084 _Citation.Page_last 2097 _Citation.Year 2021 _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 Sudakshina Ganguly S. . . . 36174 1 2 'N Arul' Murugan N. A. . . 36174 1 3 Debasis Ghosh D. . . . 36174 1 4 Nagarjun Narayanaswamy N. . . . 36174 1 5 Thimmaiah Govindaraju T. . . . 36174 1 6 Gautam Basu G. . . . 36174 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36174 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*GP*CP*GP*AP*AP*AP*TP*TP*TP*CP*GP*CP*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_A 1 $entity_1 A A yes . . . . . . 36174 1 2 entity_B 1 $entity_1 B B yes . . . . . . 36174 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36174 _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,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCGAAATTTCGCG ; _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 14 _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 4280.792 _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 1 DC . 36174 1 2 2 DG . 36174 1 3 3 DC . 36174 1 4 4 DG . 36174 1 5 5 DA . 36174 1 6 6 DA . 36174 1 7 7 DA . 36174 1 8 8 DT . 36174 1 9 9 DT . 36174 1 10 10 DT . 36174 1 11 11 DC . 36174 1 12 12 DG . 36174 1 13 13 DC . 36174 1 14 14 DG . 36174 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 . DC 1 1 36174 1 . DG 2 2 36174 1 . DC 3 3 36174 1 . DG 4 4 36174 1 . DA 5 5 36174 1 . DA 6 6 36174 1 . DA 7 7 36174 1 . DT 8 8 36174 1 . DT 9 9 36174 1 . DT 10 10 36174 1 . DC 11 11 36174 1 . DG 12 12 36174 1 . DC 13 13 36174 1 . DG 14 14 36174 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 36174 _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 . . . . . . . . . . . . . 36174 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 36174 _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' . . . . . . . . . . . . . . . . 36174 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36174 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "300 uM 1H DNA (5'-D(*CP*GP*CP*GP*AP*AP*AP*TP*TP*TP*CP*GP*CP*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 "DNA (5'-D(*CP*GP*CP*GP*AP*AP*AP*TP*TP*TP*CP*GP*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 300 . . uM . . . . 36174 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36174 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36174 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36174 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "300 uM 1H DNA (5'-D(*CP*GP*CP*GP*AP*AP*AP*TP*TP*TP*CP*GP*CP*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 "DNA (5'-D(*CP*GP*CP*GP*AP*AP*AP*TP*TP*TP*CP*GP*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 300 . . uM . . . . 36174 2 2 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36174 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 36174 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 36174 1 pH 7.0 . . 36174 1 pressure 1 . atm 36174 1 temperature 298 . K 36174 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 36174 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 36174 2 pH 7.0 . . 36174 2 pressure 1 . atm 36174 2 temperature 298 . K 36174 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36174 _Software.ID 1 _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' . . 36174 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36174 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36174 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36174 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36174 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36174 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36174 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36174 3 'peak picking' . 36174 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36174 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36174 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36174 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 36174 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Avance III HD NMR spectrophotometer equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 36174 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 700 . . . 36174 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 36174 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36174 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36174 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36174 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36174 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 36174 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36174 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 36174 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36174 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36174 1 3 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36174 1 4 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 36174 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC H1' H 1 5.78 . . . . . . . A 1 DC H1' . 36174 1 2 . 1 . 1 1 1 DC H2' H 1 1.97 . . . . . . . A 1 DC H2' . 36174 1 3 . 1 . 1 1 1 DC H2'' H 1 2.42 . . . . . . . A 1 DC H2'' . 36174 1 4 . 1 . 1 1 1 DC H3' H 1 4.71 . . . . . . . A 1 DC H3' . 36174 1 5 . 1 . 1 1 1 DC H4' H 1 4.07 . . . . . . . A 1 DC H4' . 36174 1 6 . 1 . 1 1 1 DC H5 H 1 5.93 . . . . . . . A 1 DC H5 . 36174 1 7 . 1 . 1 1 1 DC H5' H 1 3.74 . . . . . . . A 1 DC H5' . 36174 1 8 . 1 . 1 1 1 DC H6 H 1 7.65 . . . . . . . A 1 DC H6 . 36174 1 9 . 1 . 1 2 2 DG H1 H 1 13.08 . . . . . . . A 2 DG H1 . 36174 1 10 . 1 . 1 2 2 DG H1' H 1 5.89 . . . . . . . A 2 DG H1' . 36174 1 11 . 1 . 1 2 2 DG H2' H 1 2.65 . . . . . . . A 2 DG H2' . 36174 1 12 . 1 . 1 2 2 DG H2'' H 1 2.68 . . . . . . . A 2 DG H2'' . 36174 1 13 . 1 . 1 2 2 DG H3' H 1 4.97 . . . . . . . A 2 DG H3' . 36174 1 14 . 1 . 1 2 2 DG H4' H 1 4.35 . . . . . . . A 2 DG H4' . 36174 1 15 . 1 . 1 2 2 DG H5' H 1 4.13 . . . . . . . A 2 DG H5' . 36174 1 16 . 1 . 1 2 2 DG H8 H 1 7.95 . . . . . . . A 2 DG H8 . 36174 1 17 . 1 . 1 2 2 DG H21 H 1 8.52 . . . . . . . A 2 DG H21 . 36174 1 18 . 1 . 1 3 3 DC H1' H 1 5.63 . . . . . . . A 3 DC H1' . 36174 1 19 . 1 . 1 3 3 DC H2' H 1 1.81 . . . . . . . A 3 DC H2' . 36174 1 20 . 1 . 1 3 3 DC H2'' H 1 2.23 . . . . . . . A 3 DC H2'' . 36174 1 21 . 1 . 1 3 3 DC H3' H 1 4.79 . . . . . . . A 3 DC H3' . 36174 1 22 . 1 . 1 3 3 DC H4' H 1 4.22 . . . . . . . A 3 DC H4' . 36174 1 23 . 1 . 1 3 3 DC H5 H 1 5.38 . . . . . . . A 3 DC H5 . 36174 1 24 . 1 . 1 3 3 DC H5' H 1 4.15 . . . . . . . A 3 DC H5' . 36174 1 25 . 1 . 1 3 3 DC H6 H 1 7.25 . . . . . . . A 3 DC H6 . 36174 1 26 . 1 . 1 3 3 DC H41 H 1 8.42 . . . . . . . A 3 DC H41 . 36174 1 27 . 1 . 1 3 3 DC H42 H 1 6.47 . . . . . . . A 3 DC H42 . 36174 1 28 . 1 . 1 4 4 DG H1 H 1 12.72 . . . . . . . A 4 DG H1 . 36174 1 29 . 1 . 1 4 4 DG H1' H 1 5.33 . . . . . . . A 4 DG H1' . 36174 1 30 . 1 . 1 4 4 DG H2' H 1 2.57 . . . . . . . A 4 DG H2' . 36174 1 31 . 1 . 1 4 4 DG H2'' H 1 2.63 . . . . . . . A 4 DG H2'' . 36174 1 32 . 1 . 1 4 4 DG H3' H 1 4.96 . . . . . . . A 4 DG H3' . 36174 1 33 . 1 . 1 4 4 DG H4' H 1 4.30 . . . . . . . A 4 DG H4' . 36174 1 34 . 1 . 1 4 4 DG H5' H 1 4.15 . . . . . . . A 4 DG H5' . 36174 1 35 . 1 . 1 4 4 DG H8 H 1 7.82 . . . . . . . A 4 DG H8 . 36174 1 36 . 1 . 1 4 4 DG H21 H 1 8.39 . . . . . . . A 4 DG H21 . 36174 1 37 . 1 . 1 5 5 DA H1' H 1 5.98 . . . . . . . A 5 DA H1' . 36174 1 38 . 1 . 1 5 5 DA H2 H 1 7.16 . . . . . . . A 5 DA H2 . 36174 1 39 . 1 . 1 5 5 DA H2' H 1 2.60 . . . . . . . A 5 DA H2' . 36174 1 40 . 1 . 1 5 5 DA H2'' H 1 2.89 . . . . . . . A 5 DA H2'' . 36174 1 41 . 1 . 1 5 5 DA H3' H 1 5.03 . . . . . . . A 5 DA H3' . 36174 1 42 . 1 . 1 5 5 DA H4' H 1 4.42 . . . . . . . A 5 DA H4' . 36174 1 43 . 1 . 1 5 5 DA H5' H 1 4.22 . . . . . . . A 5 DA H5' . 36174 1 44 . 1 . 1 5 5 DA H8 H 1 8.07 . . . . . . . A 5 DA H8 . 36174 1 45 . 1 . 1 6 6 DA H1' H 1 5.88 . . . . . . . A 6 DA H1' . 36174 1 46 . 1 . 1 6 6 DA H2 H 1 7.02 . . . . . . . A 6 DA H2 . 36174 1 47 . 1 . 1 6 6 DA H2' H 1 2.61 . . . . . . . A 6 DA H2' . 36174 1 48 . 1 . 1 6 6 DA H2'' H 1 2.91 . . . . . . . A 6 DA H2'' . 36174 1 49 . 1 . 1 6 6 DA H3' H 1 5.04 . . . . . . . A 6 DA H3' . 36174 1 50 . 1 . 1 6 6 DA H4' H 1 4.45 . . . . . . . A 6 DA H4' . 36174 1 51 . 1 . 1 6 6 DA H5' H 1 4.24 . . . . . . . A 6 DA H5' . 36174 1 52 . 1 . 1 6 6 DA H8 H 1 8.04 . . . . . . . A 6 DA H8 . 36174 1 53 . 1 . 1 7 7 DA H1' H 1 6.12 . . . . . . . A 7 DA H1' . 36174 1 54 . 1 . 1 7 7 DA H2 H 1 7.58 . . . . . . . A 7 DA H2 . 36174 1 55 . 1 . 1 7 7 DA H2' H 1 2.63 . . . . . . . A 7 DA H2' . 36174 1 56 . 1 . 1 7 7 DA H2'' H 1 2.90 . . . . . . . A 7 DA H2'' . 36174 1 57 . 1 . 1 7 7 DA H3' H 1 5.01 . . . . . . . A 7 DA H3' . 36174 1 58 . 1 . 1 7 7 DA H4' H 1 4.45 . . . . . . . A 7 DA H4' . 36174 1 59 . 1 . 1 7 7 DA H5' H 1 4.25 . . . . . . . A 7 DA H5' . 36174 1 60 . 1 . 1 7 7 DA H8 H 1 8.06 . . . . . . . A 7 DA H8 . 36174 1 61 . 1 . 1 8 8 DT H1' H 1 5.93 . . . . . . . A 8 DT H1' . 36174 1 62 . 1 . 1 8 8 DT H2' H 1 2.03 . . . . . . . A 8 DT H2' . 36174 1 63 . 1 . 1 8 8 DT H2'' H 1 2.56 . . . . . . . A 8 DT H2'' . 36174 1 64 . 1 . 1 8 8 DT H3 H 1 13.71 . . . . . . . A 8 DT H3 . 36174 1 65 . 1 . 1 8 8 DT H3' H 1 4.86 . . . . . . . A 8 DT H3' . 36174 1 66 . 1 . 1 8 8 DT H4' H 1 4.35 . . . . . . . A 8 DT H4' . 36174 1 67 . 1 . 1 8 8 DT H5' H 1 4.28 . . . . . . . A 8 DT H5' . 36174 1 68 . 1 . 1 8 8 DT H6 H 1 7.10 . . . . . . . A 8 DT H6 . 36174 1 69 . 1 . 1 8 8 DT H71 H 1 1.23 . . . . . . . A 8 DT H71 . 36174 1 70 . 1 . 1 8 8 DT H72 H 1 1.23 . . . . . . . A 8 DT H72 . 36174 1 71 . 1 . 1 8 8 DT H73 H 1 1.23 . . . . . . . A 8 DT H73 . 36174 1 72 . 1 . 1 9 9 DT H1' H 1 6.14 . . . . . . . A 9 DT H1' . 36174 1 73 . 1 . 1 9 9 DT H2' H 1 2.19 . . . . . . . A 9 DT H2' . 36174 1 74 . 1 . 1 9 9 DT H2'' H 1 2.66 . . . . . . . A 9 DT H2'' . 36174 1 75 . 1 . 1 9 9 DT H3 H 1 13.96 . . . . . . . A 9 DT H3 . 36174 1 76 . 1 . 1 9 9 DT H3' H 1 4.92 . . . . . . . A 9 DT H3' . 36174 1 77 . 1 . 1 9 9 DT H4' H 1 4.32 . . . . . . . A 9 DT H4' . 36174 1 78 . 1 . 1 9 9 DT H5' H 1 4.25 . . . . . . . A 9 DT H5' . 36174 1 79 . 1 . 1 9 9 DT H6 H 1 7.43 . . . . . . . A 9 DT H6 . 36174 1 80 . 1 . 1 9 9 DT H71 H 1 1.52 . . . . . . . A 9 DT H71 . 36174 1 81 . 1 . 1 9 9 DT H72 H 1 1.52 . . . . . . . A 9 DT H72 . 36174 1 82 . 1 . 1 9 9 DT H73 H 1 1.52 . . . . . . . A 9 DT H73 . 36174 1 83 . 1 . 1 10 10 DT H1' H 1 6.13 . . . . . . . A 10 DT H1' . 36174 1 84 . 1 . 1 10 10 DT H2' H 1 2.13 . . . . . . . A 10 DT H2' . 36174 1 85 . 1 . 1 10 10 DT H2'' H 1 2.59 . . . . . . . A 10 DT H2'' . 36174 1 86 . 1 . 1 10 10 DT H3 H 1 13.76 . . . . . . . A 10 DT H3 . 36174 1 87 . 1 . 1 10 10 DT H3' H 1 4.93 . . . . . . . A 10 DT H3' . 36174 1 88 . 1 . 1 10 10 DT H4' H 1 4.28 . . . . . . . A 10 DT H4' . 36174 1 89 . 1 . 1 10 10 DT H5' H 1 4.23 . . . . . . . A 10 DT H5' . 36174 1 90 . 1 . 1 10 10 DT H6 H 1 7.38 . . . . . . . A 10 DT H6 . 36174 1 91 . 1 . 1 10 10 DT H71 H 1 1.61 . . . . . . . A 10 DT H71 . 36174 1 92 . 1 . 1 10 10 DT H72 H 1 1.61 . . . . . . . A 10 DT H72 . 36174 1 93 . 1 . 1 10 10 DT H73 H 1 1.61 . . . . . . . A 10 DT H73 . 36174 1 94 . 1 . 1 11 11 DC H1' H 1 5.59 . . . . . . . A 11 DC H1' . 36174 1 95 . 1 . 1 11 11 DC H2' H 1 2.05 . . . . . . . A 11 DC H2' . 36174 1 96 . 1 . 1 11 11 DC H2'' H 1 2.41 . . . . . . . A 11 DC H2'' . 36174 1 97 . 1 . 1 11 11 DC H3' H 1 4.88 . . . . . . . A 11 DC H3' . 36174 1 98 . 1 . 1 11 11 DC H4' H 1 4.21 . . . . . . . A 11 DC H4' . 36174 1 99 . 1 . 1 11 11 DC H5 H 1 5.64 . . . . . . . A 11 DC H5 . 36174 1 100 . 1 . 1 11 11 DC H5' H 1 4.21 . . . . . . . A 11 DC H5' . 36174 1 101 . 1 . 1 11 11 DC H6 H 1 7.47 . . . . . . . A 11 DC H6 . 36174 1 102 . 1 . 1 11 11 DC H41 H 1 8.46 . . . . . . . A 11 DC H41 . 36174 1 103 . 1 . 1 11 11 DC H42 H 1 6.61 . . . . . . . A 11 DC H42 . 36174 1 104 . 1 . 1 12 12 DG H1 H 1 12.92 . . . . . . . A 12 DG H1 . 36174 1 105 . 1 . 1 12 12 DG H1' H 1 5.84 . . . . . . . A 12 DG H1' . 36174 1 106 . 1 . 1 12 12 DG H2' H 1 2.38 . . . . . . . A 12 DG H2' . 36174 1 107 . 1 . 1 12 12 DG H2'' H 1 2.67 . . . . . . . A 12 DG H2'' . 36174 1 108 . 1 . 1 12 12 DG H3' H 1 4.99 . . . . . . . A 12 DG H3' . 36174 1 109 . 1 . 1 12 12 DG H4' H 1 4.36 . . . . . . . A 12 DG H4' . 36174 1 110 . 1 . 1 12 12 DG H5' H 1 4.18 . . . . . . . A 12 DG H5' . 36174 1 111 . 1 . 1 12 12 DG H8 H 1 7.92 . . . . . . . A 12 DG H8 . 36174 1 112 . 1 . 1 12 12 DG H21 H 1 8.38 . . . . . . . A 12 DG H21 . 36174 1 113 . 1 . 1 13 13 DC H1' H 1 5.77 . . . . . . . A 13 DC H1' . 36174 1 114 . 1 . 1 13 13 DC H2' H 1 1.90 . . . . . . . A 13 DC H2' . 36174 1 115 . 1 . 1 13 13 DC H2'' H 1 2.34 . . . . . . . A 13 DC H2'' . 36174 1 116 . 1 . 1 13 13 DC H3' H 1 4.83 . . . . . . . A 13 DC H3' . 36174 1 117 . 1 . 1 13 13 DC H4' H 1 4.29 . . . . . . . A 13 DC H4' . 36174 1 118 . 1 . 1 13 13 DC H5 H 1 5.45 . . . . . . . A 13 DC H5 . 36174 1 119 . 1 . 1 13 13 DC H5' H 1 4.22 . . . . . . . A 13 DC H5' . 36174 1 120 . 1 . 1 13 13 DC H6 H 1 7.34 . . . . . . . A 13 DC H6 . 36174 1 121 . 1 . 1 13 13 DC H41 H 1 8.48 . . . . . . . A 13 DC H41 . 36174 1 122 . 1 . 1 13 13 DC H42 H 1 6.85 . . . . . . . A 13 DC H42 . 36174 1 123 . 1 . 1 14 14 DG H1' H 1 6.17 . . . . . . . A 14 DG H1' . 36174 1 124 . 1 . 1 14 14 DG H2' H 1 2.36 . . . . . . . A 14 DG H2' . 36174 1 125 . 1 . 1 14 14 DG H2'' H 1 2.69 . . . . . . . A 14 DG H2'' . 36174 1 126 . 1 . 1 14 14 DG H3' H 1 4.69 . . . . . . . A 14 DG H3' . 36174 1 127 . 1 . 1 14 14 DG H4' H 1 4.22 . . . . . . . A 14 DG H4' . 36174 1 128 . 1 . 1 14 14 DG H5' H 1 4.12 . . . . . . . A 14 DG H5' . 36174 1 129 . 1 . 1 14 14 DG H8 H 1 7.96 . . . . . . . A 14 DG H8 . 36174 1 130 . 2 . 1 1 1 DC H1' H 1 5.78 . . . . . . . B 15 DC H1' . 36174 1 131 . 2 . 1 1 1 DC H2' H 1 1.97 . . . . . . . B 15 DC H2' . 36174 1 132 . 2 . 1 1 1 DC H2'' H 1 2.42 . . . . . . . B 15 DC H2'' . 36174 1 133 . 2 . 1 1 1 DC H3' H 1 4.71 . . . . . . . B 15 DC H3' . 36174 1 134 . 2 . 1 1 1 DC H4' H 1 4.07 . . . . . . . B 15 DC H4' . 36174 1 135 . 2 . 1 1 1 DC H5 H 1 5.93 . . . . . . . B 15 DC H5 . 36174 1 136 . 2 . 1 1 1 DC H5' H 1 3.74 . . . . . . . B 15 DC H5' . 36174 1 137 . 2 . 1 1 1 DC H6 H 1 7.65 . . . . . . . B 15 DC H6 . 36174 1 138 . 2 . 1 2 2 DG H1 H 1 13.08 . . . . . . . B 16 DG H1 . 36174 1 139 . 2 . 1 2 2 DG H1' H 1 5.89 . . . . . . . B 16 DG H1' . 36174 1 140 . 2 . 1 2 2 DG H2' H 1 2.65 . . . . . . . B 16 DG H2' . 36174 1 141 . 2 . 1 2 2 DG H2'' H 1 2.68 . . . . . . . B 16 DG H2'' . 36174 1 142 . 2 . 1 2 2 DG H3' H 1 4.97 . . . . . . . B 16 DG H3' . 36174 1 143 . 2 . 1 2 2 DG H4' H 1 4.35 . . . . . . . B 16 DG H4' . 36174 1 144 . 2 . 1 2 2 DG H5' H 1 4.13 . . . . . . . B 16 DG H5' . 36174 1 145 . 2 . 1 2 2 DG H8 H 1 7.95 . . . . . . . B 16 DG H8 . 36174 1 146 . 2 . 1 2 2 DG H21 H 1 8.52 . . . . . . . B 16 DG H21 . 36174 1 147 . 2 . 1 3 3 DC H1' H 1 5.63 . . . . . . . B 17 DC H1' . 36174 1 148 . 2 . 1 3 3 DC H2' H 1 1.81 . . . . . . . B 17 DC H2' . 36174 1 149 . 2 . 1 3 3 DC H2'' H 1 2.23 . . . . . . . B 17 DC H2'' . 36174 1 150 . 2 . 1 3 3 DC H3' H 1 4.79 . . . . . . . B 17 DC H3' . 36174 1 151 . 2 . 1 3 3 DC H4' H 1 4.22 . . . . . . . B 17 DC H4' . 36174 1 152 . 2 . 1 3 3 DC H5 H 1 5.38 . . . . . . . B 17 DC H5 . 36174 1 153 . 2 . 1 3 3 DC H5' H 1 4.15 . . . . . . . B 17 DC H5' . 36174 1 154 . 2 . 1 3 3 DC H6 H 1 7.25 . . . . . . . B 17 DC H6 . 36174 1 155 . 2 . 1 3 3 DC H41 H 1 8.42 . . . . . . . B 17 DC H41 . 36174 1 156 . 2 . 1 3 3 DC H42 H 1 6.47 . . . . . . . B 17 DC H42 . 36174 1 157 . 2 . 1 4 4 DG H1 H 1 12.72 . . . . . . . B 18 DG H1 . 36174 1 158 . 2 . 1 4 4 DG H1' H 1 5.33 . . . . . . . B 18 DG H1' . 36174 1 159 . 2 . 1 4 4 DG H2' H 1 2.57 . . . . . . . B 18 DG H2' . 36174 1 160 . 2 . 1 4 4 DG H2'' H 1 2.63 . . . . . . . B 18 DG H2'' . 36174 1 161 . 2 . 1 4 4 DG H3' H 1 4.96 . . . . . . . B 18 DG H3' . 36174 1 162 . 2 . 1 4 4 DG H4' H 1 4.30 . . . . . . . B 18 DG H4' . 36174 1 163 . 2 . 1 4 4 DG H5' H 1 4.15 . . . . . . . B 18 DG H5' . 36174 1 164 . 2 . 1 4 4 DG H8 H 1 7.82 . . . . . . . B 18 DG H8 . 36174 1 165 . 2 . 1 4 4 DG H21 H 1 8.39 . . . . . . . B 18 DG H21 . 36174 1 166 . 2 . 1 5 5 DA H1' H 1 5.98 . . . . . . . B 19 DA H1' . 36174 1 167 . 2 . 1 5 5 DA H2 H 1 7.16 . . . . . . . B 19 DA H2 . 36174 1 168 . 2 . 1 5 5 DA H2' H 1 2.60 . . . . . . . B 19 DA H2' . 36174 1 169 . 2 . 1 5 5 DA H2'' H 1 2.89 . . . . . . . B 19 DA H2'' . 36174 1 170 . 2 . 1 5 5 DA H3' H 1 5.03 . . . . . . . B 19 DA H3' . 36174 1 171 . 2 . 1 5 5 DA H4' H 1 4.42 . . . . . . . B 19 DA H4' . 36174 1 172 . 2 . 1 5 5 DA H5' H 1 4.22 . . . . . . . B 19 DA H5' . 36174 1 173 . 2 . 1 5 5 DA H8 H 1 8.07 . . . . . . . B 19 DA H8 . 36174 1 174 . 2 . 1 6 6 DA H1' H 1 5.88 . . . . . . . B 20 DA H1' . 36174 1 175 . 2 . 1 6 6 DA H2 H 1 7.02 . . . . . . . B 20 DA H2 . 36174 1 176 . 2 . 1 6 6 DA H2' H 1 2.61 . . . . . . . B 20 DA H2' . 36174 1 177 . 2 . 1 6 6 DA H2'' H 1 2.91 . . . . . . . B 20 DA H2'' . 36174 1 178 . 2 . 1 6 6 DA H3' H 1 5.04 . . . . . . . B 20 DA H3' . 36174 1 179 . 2 . 1 6 6 DA H4' H 1 4.45 . . . . . . . B 20 DA H4' . 36174 1 180 . 2 . 1 6 6 DA H5' H 1 4.24 . . . . . . . B 20 DA H5' . 36174 1 181 . 2 . 1 6 6 DA H8 H 1 8.04 . . . . . . . B 20 DA H8 . 36174 1 182 . 2 . 1 7 7 DA H1' H 1 6.12 . . . . . . . B 21 DA H1' . 36174 1 183 . 2 . 1 7 7 DA H2 H 1 7.58 . . . . . . . B 21 DA H2 . 36174 1 184 . 2 . 1 7 7 DA H2' H 1 2.63 . . . . . . . B 21 DA H2' . 36174 1 185 . 2 . 1 7 7 DA H2'' H 1 2.90 . . . . . . . B 21 DA H2'' . 36174 1 186 . 2 . 1 7 7 DA H3' H 1 5.01 . . . . . . . B 21 DA H3' . 36174 1 187 . 2 . 1 7 7 DA H4' H 1 4.45 . . . . . . . B 21 DA H4' . 36174 1 188 . 2 . 1 7 7 DA H5' H 1 4.25 . . . . . . . B 21 DA H5' . 36174 1 189 . 2 . 1 7 7 DA H8 H 1 8.06 . . . . . . . B 21 DA H8 . 36174 1 190 . 2 . 1 8 8 DT H1' H 1 5.93 . . . . . . . B 22 DT H1' . 36174 1 191 . 2 . 1 8 8 DT H2' H 1 2.03 . . . . . . . B 22 DT H2' . 36174 1 192 . 2 . 1 8 8 DT H2'' H 1 2.56 . . . . . . . B 22 DT H2'' . 36174 1 193 . 2 . 1 8 8 DT H3 H 1 13.71 . . . . . . . B 22 DT H3 . 36174 1 194 . 2 . 1 8 8 DT H3' H 1 4.86 . . . . . . . B 22 DT H3' . 36174 1 195 . 2 . 1 8 8 DT H4' H 1 4.35 . . . . . . . B 22 DT H4' . 36174 1 196 . 2 . 1 8 8 DT H5' H 1 4.28 . . . . . . . B 22 DT H5' . 36174 1 197 . 2 . 1 8 8 DT H6 H 1 7.10 . . . . . . . B 22 DT H6 . 36174 1 198 . 2 . 1 8 8 DT H71 H 1 1.23 . . . . . . . B 22 DT H71 . 36174 1 199 . 2 . 1 8 8 DT H72 H 1 1.23 . . . . . . . B 22 DT H72 . 36174 1 200 . 2 . 1 8 8 DT H73 H 1 1.23 . . . . . . . B 22 DT H73 . 36174 1 201 . 2 . 1 9 9 DT H1' H 1 6.14 . . . . . . . B 23 DT H1' . 36174 1 202 . 2 . 1 9 9 DT H2' H 1 2.19 . . . . . . . B 23 DT H2' . 36174 1 203 . 2 . 1 9 9 DT H2'' H 1 2.66 . . . . . . . B 23 DT H2'' . 36174 1 204 . 2 . 1 9 9 DT H3 H 1 13.96 . . . . . . . B 23 DT H3 . 36174 1 205 . 2 . 1 9 9 DT H3' H 1 4.92 . . . . . . . B 23 DT H3' . 36174 1 206 . 2 . 1 9 9 DT H4' H 1 4.32 . . . . . . . B 23 DT H4' . 36174 1 207 . 2 . 1 9 9 DT H5' H 1 4.25 . . . . . . . B 23 DT H5' . 36174 1 208 . 2 . 1 9 9 DT H6 H 1 7.43 . . . . . . . B 23 DT H6 . 36174 1 209 . 2 . 1 9 9 DT H71 H 1 1.52 . . . . . . . B 23 DT H71 . 36174 1 210 . 2 . 1 9 9 DT H72 H 1 1.52 . . . . . . . B 23 DT H72 . 36174 1 211 . 2 . 1 9 9 DT H73 H 1 1.52 . . . . . . . B 23 DT H73 . 36174 1 212 . 2 . 1 10 10 DT H1' H 1 6.13 . . . . . . . B 24 DT H1' . 36174 1 213 . 2 . 1 10 10 DT H2' H 1 2.13 . . . . . . . B 24 DT H2' . 36174 1 214 . 2 . 1 10 10 DT H2'' H 1 2.59 . . . . . . . B 24 DT H2'' . 36174 1 215 . 2 . 1 10 10 DT H3 H 1 13.76 . . . . . . . B 24 DT H3 . 36174 1 216 . 2 . 1 10 10 DT H3' H 1 4.93 . . . . . . . B 24 DT H3' . 36174 1 217 . 2 . 1 10 10 DT H4' H 1 4.28 . . . . . . . B 24 DT H4' . 36174 1 218 . 2 . 1 10 10 DT H5' H 1 4.23 . . . . . . . B 24 DT H5' . 36174 1 219 . 2 . 1 10 10 DT H6 H 1 7.38 . . . . . . . B 24 DT H6 . 36174 1 220 . 2 . 1 10 10 DT H71 H 1 1.61 . . . . . . . B 24 DT H71 . 36174 1 221 . 2 . 1 10 10 DT H72 H 1 1.61 . . . . . . . B 24 DT H72 . 36174 1 222 . 2 . 1 10 10 DT H73 H 1 1.61 . . . . . . . B 24 DT H73 . 36174 1 223 . 2 . 1 11 11 DC H1' H 1 5.59 . . . . . . . B 25 DC H1' . 36174 1 224 . 2 . 1 11 11 DC H2' H 1 2.05 . . . . . . . B 25 DC H2' . 36174 1 225 . 2 . 1 11 11 DC H2'' H 1 2.41 . . . . . . . B 25 DC H2'' . 36174 1 226 . 2 . 1 11 11 DC H3' H 1 4.88 . . . . . . . B 25 DC H3' . 36174 1 227 . 2 . 1 11 11 DC H4' H 1 4.21 . . . . . . . B 25 DC H4' . 36174 1 228 . 2 . 1 11 11 DC H5 H 1 5.64 . . . . . . . B 25 DC H5 . 36174 1 229 . 2 . 1 11 11 DC H5' H 1 4.21 . . . . . . . B 25 DC H5' . 36174 1 230 . 2 . 1 11 11 DC H6 H 1 7.47 . . . . . . . B 25 DC H6 . 36174 1 231 . 2 . 1 11 11 DC H41 H 1 8.46 . . . . . . . B 25 DC H41 . 36174 1 232 . 2 . 1 11 11 DC H42 H 1 6.61 . . . . . . . B 25 DC H42 . 36174 1 233 . 2 . 1 12 12 DG H1 H 1 12.92 . . . . . . . B 26 DG H1 . 36174 1 234 . 2 . 1 12 12 DG H1' H 1 5.84 . . . . . . . B 26 DG H1' . 36174 1 235 . 2 . 1 12 12 DG H2' H 1 2.38 . . . . . . . B 26 DG H2' . 36174 1 236 . 2 . 1 12 12 DG H2'' H 1 2.67 . . . . . . . B 26 DG H2'' . 36174 1 237 . 2 . 1 12 12 DG H3' H 1 4.99 . . . . . . . B 26 DG H3' . 36174 1 238 . 2 . 1 12 12 DG H4' H 1 4.36 . . . . . . . B 26 DG H4' . 36174 1 239 . 2 . 1 12 12 DG H5' H 1 4.18 . . . . . . . B 26 DG H5' . 36174 1 240 . 2 . 1 12 12 DG H8 H 1 7.92 . . . . . . . B 26 DG H8 . 36174 1 241 . 2 . 1 12 12 DG H21 H 1 8.38 . . . . . . . B 26 DG H21 . 36174 1 242 . 2 . 1 13 13 DC H1' H 1 5.77 . . . . . . . B 27 DC H1' . 36174 1 243 . 2 . 1 13 13 DC H2' H 1 1.90 . . . . . . . B 27 DC H2' . 36174 1 244 . 2 . 1 13 13 DC H2'' H 1 2.34 . . . . . . . B 27 DC H2'' . 36174 1 245 . 2 . 1 13 13 DC H3' H 1 4.83 . . . . . . . B 27 DC H3' . 36174 1 246 . 2 . 1 13 13 DC H4' H 1 4.29 . . . . . . . B 27 DC H4' . 36174 1 247 . 2 . 1 13 13 DC H5 H 1 5.45 . . . . . . . B 27 DC H5 . 36174 1 248 . 2 . 1 13 13 DC H5' H 1 4.22 . . . . . . . B 27 DC H5' . 36174 1 249 . 2 . 1 13 13 DC H6 H 1 7.34 . . . . . . . B 27 DC H6 . 36174 1 250 . 2 . 1 13 13 DC H41 H 1 8.48 . . . . . . . B 27 DC H41 . 36174 1 251 . 2 . 1 13 13 DC H42 H 1 6.85 . . . . . . . B 27 DC H42 . 36174 1 252 . 2 . 1 14 14 DG H1' H 1 6.17 . . . . . . . B 28 DG H1' . 36174 1 253 . 2 . 1 14 14 DG H2' H 1 2.36 . . . . . . . B 28 DG H2' . 36174 1 254 . 2 . 1 14 14 DG H2'' H 1 2.69 . . . . . . . B 28 DG H2'' . 36174 1 255 . 2 . 1 14 14 DG H3' H 1 4.69 . . . . . . . B 28 DG H3' . 36174 1 256 . 2 . 1 14 14 DG H4' H 1 4.22 . . . . . . . B 28 DG H4' . 36174 1 257 . 2 . 1 14 14 DG H5' H 1 4.12 . . . . . . . B 28 DG H5' . 36174 1 258 . 2 . 1 14 14 DG H8 H 1 7.96 . . . . . . . B 28 DG H8 . 36174 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 36174 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _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 ; Assignment w1 w2 C1H1'-H6 5.783 7.651 C1H1'-G2H8 5.783 7.958 C1H2"-H6 2.425 7.651 C1H2'-H1' 1.978 5.783 C1H2'-H4' 1.978 4.075 C1H2'-H5 1.978 5.932 C1H2'-H6 1.978 7.651 C1H2''-H1' 2.425 5.783 C1H2''-H4' 2.425 4.075 C1H3'-H6 4.714 7.651 C1H3'-G2H8 4.714 7.958 C1H4'-H1' 4.075 5.783 C1H4'-H6 4.075 7.651 C1H5-H6 5.932 7.651 C1H5'-H2' 3.740 1.978 C1H5'-H6 3.740 7.651 G2H1'-H8 5.891 7.958 G2H1'-C3H6 5.891 7.258 G2H2'-H1' 2.657 5.891 G2H2'-H4' 2.657 4.351 G2H2'-C3H6 2.657 7.258 G2H2''-H1' 2.682 5.891 G2H2''-H4' 2.682 4.351 G2H2''-C3H6 2.682 7.258 G2H3'-H8 4.971 7.958 G2H3'-C3H6 4.971 7.258 G2H4'-H8 4.351 7.958 G2H5'-H8 4.135 7.958 G2H5''-H8 4.034 7.958 G2NH2-NH 6.638 13.084 C3H1'-H6 5.629 7.258 C3H1'-G4H8 5.629 7.823 C3H2"-H6 2.238 7.258 C3H2"-G4H8 2.238 7.823 C3H2'-H1' 1.816 5.629 C3H2'-H4' 1.816 4.203 C3H2'-H5 1.816 5.380 C3H2'-H6 1.816 7.258 C3H2'-G4H8 1.816 7.823 C3H2''-H4' 2.238 4.211 C3H3'-H6 4.794 7.258 C3H3'-G4H8 4.794 7.823 C3H4'-H1' 4.223 5.629 C3H4'-H6 4.223 7.258 C3H5-H6 5.380 7.258 C3H5-NH2 5.380 8.424 C3H5-G12NH 5.380 12.925 C3H5'-H6 4.150 7.258 C3H5''-H6 4.097 7.258 C3H6-G2H8 7.258 7.949 C3H6-NH2 7.258 8.424 C3H6-G4H8 7.258 7.823 G4H1'-H8 5.334 7.823 G4H1'-A5H8 5.334 8.070 G4H2"-H8 2.636 7.823 G4H2'-H1' 2.572 5.334 G4H2'-H4' 2.572 4.304 G4H2'-H8 2.572 7.823 G4H2''-H1' 2.636 5.334 G4H2''-H4' 2.636 4.304 G4H3'-H8 4.967 7.823 G4H3'-A5H8 4.967 8.070 G4H4'-H1' 4.304 5.334 G4H4'-H8 4.304 7.823 G4H5'-H8 4.154 7.823 G4H5''-H8 4.051 7.823 G4NH-A5H2 12.722 7.162 G4NH-T10NH 12.722 13.764 G4NH2-C11H6 6.875 7.475 A5H1'-H2 5.890 7.162 A5H1'-H8 5.890 8.070 A5H2-T10NH 7.162 13.764 A5H2'-H1' 2.605 5.890 A5H2'-H4' 2.605 4.410 A5H2''-H1' 2.896 5.890 A5H2''-H4' 2.896 4.420 A5H3'-H8 5.031 8.070 A5H4'-H1' 4.424 5.890 A5H4'-H8 4.424 8.070 A5H5'-H8 4.225 8.070 A6H1'-H8 5.881 8.047 A6H2-A7H2 7.026 7.581 A6H2-T8NH 7.026 13.720 A6H2-T9NH 7.026 13.972 A6H2"-H8 2.883 8.047 A6H2'-H4' 2.612 4.455 A6H2'-H8 2.612 8.047 A6H2''-H1' 2.918 5.881 A6H2''-H4' 2.918 4.455 A6H3'-H8 5.042 8.047 A6H4'-H1' 4.455 5.881 A6H4'-H8 4.455 8.047 A6H5'-H8 4.244 8.047 A6NH2-T9NH 6.047 13.965 A7H1'-A6H2 6.124 7.026 A7H1'-H2 6.124 7.581 A7H1'-H8 6.124 8.064 A7H1'-T8H6 6.124 7.101 A7H2-T8NH 7.581 13.713 A7H2-T9NH 7.581 13.972 A7H2"-H8 2.943 8.064 A7H2"-T8H6 2.943 7.101 A7H2'-H1' 2.635 6.124 A7H2'-H4' 2.635 4.454 A7H2'-H8 2.635 8.064 A7H2'-T8H6 2.635 7.101 A7H2''-H1' 2.943 6.124 A7H2''-H4' 2.943 4.454 A7H3'-H8 5.016 8.064 A7H3'-T8H6 5.016 7.101 A7H4'-H1' 4.454 6.124 A7H4'-H8 4.454 8.064 A7H5'-H8 4.251 8.064 A7H8-T8H6 8.064 7.101 T8H1'-H6 5.935 7.101 T8H1'-T9H6 5.935 7.433 T8H2"-H6 2.561 7.101 T8H2'-H1' 2.030 5.935 T8H2'-H4' 2.030 5.351 T8H2'-H6 2.030 7.101 T8H2''-H1' 2.561 5.935 T8H2''-H4' 2.561 4.340 T8H3'-H6 4.860 7.101 T8H3'-T9H6 4.860 7.437 T8H4'-H1' 4.351 5.935 T8H4'-H6 4.351 7.101 T8H5'-H6 4.288 7.101 T8H5''-H6 4.204 7.101 T8Me-A7H1' 1.237 6.124 T8Me-A7H8 1.237 8.064 T8Me-H6 1.237 7.101 T8Me-NH 1.237 13.714 T8NH-T9NH 13.714 13.965 T9H1'-H6 6.142 7.437 T9H1'-T10H6 6.142 7.382 T9H2"-H6 2.665 7.437 T9H2'-H1' 2.197 6.142 T9H2'-H4' 2.197 4.326 T9H2'-H6 2.197 7.437 T9H2''-H1' 2.665 6.142 T9H2''-H4' 2.665 4.326 T9H3'-H6 4.923 7.437 T9H4'-H1' 4.326 6.142 T9H4'-H6 4.326 7.437 T9H5'-H6 4.253 7.437 T9H5''-H6 4.197 7.437 T9Me-A6H1' 1.559 5.881 T9Me-T8H6 1.521 7.101 T9Me-H6 1.521 7.437 T9Me-NH 1.521 13.971 T9NH-T10NH 13.965 13.764 T10H1'-H6 6.137 7.382 T10H1'-C11H6 6.137 7.475 T10H2"-H6 2.642 7.382 T10H2"-C11H6 2.695 7.475 T10H2'-H1' 2.135 6.137 T10H2'-H4' 2.135 4.286 T10H2''-H1' 2.595 6.137 T10H2''-H4' 2.595 4.286 T10H3'-H6 4.933 7.382 T10H4'-H1' 4.286 6.137 T10H4'-H6 4.286 7.382 T10H5'-H6 4.233 7.382 T10H5''-H6 4.182 7.382 T10Me-A5H1' 1.616 5.890 T10Me-H6 1.616 7.382 T10Me-NH 1.616 13.764 T10Me-C11H5 1.637 5.643 C11H1'-H6 5.597 7.475 C11H1'-G12H8 5.597 7.924 C11H2'-C11H6 2.056 7.475 C11H2'-H1' 2.056 5.597 C11H2'-H4' 2.056 4.212 C11H2'-H5 2.056 5.643 C11H2'-G12H8 2.056 7.924 C11H2''-H5 2.418 5.643 C11H2''-H6 2.418 7.475 C11H3'-H6 4.884 7.475 C11H3'-G12H8 4.884 7.932 C11H4'-H1' 4.212 5.597 C11H4'-H6 4.212 7.475 C11H5-G4NH 5.643 12.722 C11H5-H6 5.643 7.475 C11H5-NH2 5.643 8.472 C11H5'-H6 4.210 7.475 C11H5''-H6 4.138 7.475 C11H6-G12H8 7.475 7.924 G12H1'-H8 5.848 7.924 G12H1'-C13H6 5.848 7.344 G12H2"-H8 2.670 7.924 G12H2'-H8 2.385 7.924 G12H3'-H8 4.990 7.924 G12H3'-C13H6 4.990 7.344 G12H4'-H1' 4.365 5.848 G12H4'-H8 4.365 7.924 G12H5'-H8 4.185 7.924 G12H5''-G10H8 4.107 7.931 G12NH-G4NH 12.925 12.722 C13H1'-H6 5.773 7.344 C13H1'-G14H8 5.773 7.966 C13H2'-H1' 1.929 5.773 C13H2'-H4' 1.906 4.269 C13H2'-H5 1.906 5.453 C13H2'-H6 1.906 7.344 C13H2''-H4' 2.343 4.292 C13H2''-H5 2.343 5.450 C13H3'-H6 4.832 7.344 C13H3'-G14H8 4.832 7.966 C13H4'-H1' 4.292 5.773 C13H4'-H6 4.292 7.344 C13H5-G2NH 5.475 13.084 C13H5-H6 5.471 7.344 C13H5-NH2 5.450 8.478 C13H5'-H6 4.221 7.344 C13H5''-H6 4.131 7.344 C13H6-G12H8 7.344 7.966 C13H6-G14H8 7.344 7.966 G14H1'-H8 6.178 7.966 G14H2'-H1' 2.367 6.178 G14H2'-H4' 2.367 4.321 G14H2''-H1' 2.698 6.178 G14H2''-H4' 2.698 4.318 G14H3'-H8 4.694 7.966 G14H4'-H1' 4.321 6.178 G14H4'-H8 4.287 7.966 G14H5'-H8 4.125 7.966 ; 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 . . 20 ppm . . . 4.76 . . 36174 1 2 . . H 1 H . . 20 ppm . . . 4.76 . . 36174 1 stop_ save_