data_30506 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30506 _Entry.Title ; NMR structure for Sp1 transcription factor duplex 5'-d(TGGGCGGGA) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-09 _Entry.Accession_date 2018-08-09 _Entry.Last_release_date 2018-10-12 _Entry.Original_release_date 2018-10-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _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' 30506 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 E. Davis E. V. . . 30506 2 M. Hennig M. . . . 30506 3 D. Arya D. P. . . 30506 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30506 'Sp1 Consensus Sequence' . 30506 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30506 spectral_peak_list 1 30506 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 139 30506 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 . . 2019-08-05 . original BMRB . 30506 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6ED9 . 30506 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30506 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; An NMR Structure Determination and Analysis of Four Sp1 Consensus Sequences ; _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 E. Davis E. V. . . 30506 1 2 M. Hennig M. . . . 30506 1 3 D. Arya D. P. . . 30506 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30506 _Assembly.ID 1 _Assembly.Name "Sp1 transcription factor duplex 5'-d(TGGGCGGGA)" _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 . . . . . . 30506 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30506 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30506 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TGGGCGGGA ; _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 9 _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 2836.859 _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 . DT . 30506 1 2 . DG . 30506 1 3 . DG . 30506 1 4 . DG . 30506 1 5 . DC . 30506 1 6 . DG . 30506 1 7 . DG . 30506 1 8 . DG . 30506 1 9 . DA . 30506 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 30506 1 . DG 2 2 30506 1 . DG 3 3 30506 1 . DG 4 4 30506 1 . DC 5 5 30506 1 . DG 6 6 30506 1 . DG 7 7 30506 1 . DG 8 8 30506 1 . DA 9 9 30506 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30506 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TCCCGCCCA ; _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2636.739 _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 . DT . 30506 2 2 . DC . 30506 2 3 . DC . 30506 2 4 . DC . 30506 2 5 . DG . 30506 2 6 . DC . 30506 2 7 . DC . 30506 2 8 . DC . 30506 2 9 . DA . 30506 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 30506 2 . DC 2 2 30506 2 . DC 3 3 30506 2 . DC 4 4 30506 2 . DG 5 5 30506 2 . DC 6 6 30506 2 . DC 7 7 30506 2 . DC 8 8 30506 2 . DA 9 9 30506 2 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 30506 _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 . . . . . . . . . . . . . 30506 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30506 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 30506 _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' . . . . . . . . . . . . . . . . 30506 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30506 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30506 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '650 uM DNA, 25 mM sodium chloride, 5 mM Na Phosphate, 0.5 mM EDTA, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 650 . . uM . . . . 30506 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 650 . . uM . . . . 30506 1 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30506 1 4 'Na Phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 30506 1 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30506 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30506 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '675 uM DNA, 25 mM sodium chloride, 5 mM Na Phosphate, 0.5 mM EDTA, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 675 . . uM . . . . 30506 2 2 entity_2 'natural abundance' . . 2 $entity_2 . . 675 . . uM . . . . 30506 2 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30506 2 4 'Na Phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 30506 2 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30506 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 30506 _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' 30 . mM 30506 1 pH 7.0 . pH 30506 1 pressure 1 . atm 30506 1 temperature 298 . K 30506 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30506 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30506 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30506 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30506 _Software.ID 2 _Software.Type . _Software.Name AMBER _Software.Version 14.0 _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' . . 30506 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30506 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30506 _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 . . 30506 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30506 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30506 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30506 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30506 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30506 _Software.ID 5 _Software.Type . _Software.Name 3DNA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Lu . . 30506 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30506 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30506 _Software.ID 6 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30506 6 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30506 6 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 30506 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30506 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 30506 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 800 . . . 30506 1 2 NMR_spectrometer_2 Bruker AvanceIII . 850 . . . 30506 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 30506 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30506 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30506 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30506 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30506 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30506 1 6 '2D ECOSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30506 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 30506 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'internal indirect water' 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 water protons . . . . ppm 4.76 internal indirect 1.0 . . . . . 30506 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 30506 _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 0.005 _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 SPARKY _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 DQF-COSY' . . . 30506 1 2 '2D 1H-1H TOCSY' . . . 30506 1 3 '2D 1H-13C HSQC' . . . 30506 1 4 '2D 1H-1H NOESY' . . . 30506 1 5 '2D 1H-1H NOESY' . . . 30506 1 6 '2D ECOSY' . . . 30506 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H1' H 1 5.872 0.001 . . . . . . A 1 DT H1' . 30506 1 2 . 1 1 1 1 DT H2' H 1 1.733 0.001 . . . . . . A 1 DT H2' . 30506 1 3 . 1 1 1 1 DT H2'' H 1 2.184 0.001 . . . . . . A 1 DT H2'' . 30506 1 4 . 1 1 1 1 DT H3' H 1 4.600 0.001 . . . . . . A 1 DT H3' . 30506 1 5 . 1 1 1 1 DT H4' H 1 4.022 0.001 . . . . . . A 1 DT H4' . 30506 1 6 . 1 1 1 1 DT H5' H 1 3.649 0.000 . . . . . . A 1 DT H5' . 30506 1 7 . 1 1 1 1 DT H5'' H 1 3.635 0.003 . . . . . . A 1 DT H5'' . 30506 1 8 . 1 1 1 1 DT H6 H 1 7.343 0.001 . . . . . . A 1 DT H6 . 30506 1 9 . 1 1 2 2 DG H1' H 1 5.580 0.001 . . . . . . A 2 DG H1' . 30506 1 10 . 1 1 2 2 DG H2' H 1 2.751 0.000 . . . . . . A 2 DG H2' . 30506 1 11 . 1 1 2 2 DG H2'' H 1 2.819 0.002 . . . . . . A 2 DG H2'' . 30506 1 12 . 1 1 2 2 DG H3' H 1 4.964 0.001 . . . . . . A 2 DG H3' . 30506 1 13 . 1 1 2 2 DG H4' H 1 4.404 0.000 . . . . . . A 2 DG H4' . 30506 1 14 . 1 1 2 2 DG H5' H 1 4.027 0.000 . . . . . . A 2 DG H5' . 30506 1 15 . 1 1 2 2 DG H5'' H 1 3.960 0.001 . . . . . . A 2 DG H5'' . 30506 1 16 . 1 1 2 2 DG H8 H 1 7.972 0.001 . . . . . . A 2 DG H8 . 30506 1 17 . 1 1 3 3 DG H1' H 1 5.739 0.001 . . . . . . A 3 DG H1' . 30506 1 18 . 1 1 3 3 DG H2' H 1 2.665 0.001 . . . . . . A 3 DG H2' . 30506 1 19 . 1 1 3 3 DG H2'' H 1 2.765 0.002 . . . . . . A 3 DG H2'' . 30506 1 20 . 1 1 3 3 DG H3' H 1 5.016 0.000 . . . . . . A 3 DG H3' . 30506 1 21 . 1 1 3 3 DG H4' H 1 4.196 0.003 . . . . . . A 3 DG H4' . 30506 1 22 . 1 1 3 3 DG H8 H 1 7.786 0.002 . . . . . . A 3 DG H8 . 30506 1 23 . 1 1 4 4 DG H1' H 1 5.706 0.002 . . . . . . A 4 DG H1' . 30506 1 24 . 1 1 4 4 DG H2' H 1 2.571 0.002 . . . . . . A 4 DG H2' . 30506 1 25 . 1 1 4 4 DG H2'' H 1 2.751 0.001 . . . . . . A 4 DG H2'' . 30506 1 26 . 1 1 4 4 DG H3' H 1 5.004 0.002 . . . . . . A 4 DG H3' . 30506 1 27 . 1 1 4 4 DG H4' H 1 4.426 0.001 . . . . . . A 4 DG H4' . 30506 1 28 . 1 1 4 4 DG H5'' H 1 4.201 0.000 . . . . . . A 4 DG H5'' . 30506 1 29 . 1 1 4 4 DG H8 H 1 7.769 0.002 . . . . . . A 4 DG H8 . 30506 1 30 . 1 1 5 5 DC H1' H 1 5.706 0.002 . . . . . . A 5 DC H1' . 30506 1 31 . 1 1 5 5 DC H2' H 1 1.876 0.001 . . . . . . A 5 DC H2' . 30506 1 32 . 1 1 5 5 DC H2'' H 1 2.312 0.001 . . . . . . A 5 DC H2'' . 30506 1 33 . 1 1 5 5 DC H3' H 1 4.844 0.000 . . . . . . A 5 DC H3' . 30506 1 34 . 1 1 5 5 DC H4' H 1 4.206 0.001 . . . . . . A 5 DC H4' . 30506 1 35 . 1 1 5 5 DC H5 H 1 5.290 0.001 . . . . . . A 5 DC H5 . 30506 1 36 . 1 1 5 5 DC H5' H 1 4.122 0.002 . . . . . . A 5 DC H5' . 30506 1 37 . 1 1 5 5 DC H5'' H 1 3.984 0.001 . . . . . . A 5 DC H5'' . 30506 1 38 . 1 1 5 5 DC H6 H 1 7.251 0.001 . . . . . . A 5 DC H6 . 30506 1 39 . 1 1 6 6 DG H1' H 1 5.504 0.001 . . . . . . A 6 DG H1' . 30506 1 40 . 1 1 6 6 DG H2' H 1 2.628 0.001 . . . . . . A 6 DG H2' . 30506 1 41 . 1 1 6 6 DG H2'' H 1 2.698 0.002 . . . . . . A 6 DG H2'' . 30506 1 42 . 1 1 6 6 DG H3' H 1 4.964 0.003 . . . . . . A 6 DG H3' . 30506 1 43 . 1 1 6 6 DG H4' H 1 4.306 0.003 . . . . . . A 6 DG H4' . 30506 1 44 . 1 1 6 6 DG H5' H 1 4.089 0.000 . . . . . . A 6 DG H5' . 30506 1 45 . 1 1 6 6 DG H5'' H 1 4.092 0.004 . . . . . . A 6 DG H5'' . 30506 1 46 . 1 1 6 6 DG H8 H 1 7.828 0.001 . . . . . . A 6 DG H8 . 30506 1 47 . 1 1 7 7 DG H1' H 1 5.629 0.001 . . . . . . A 7 DG H1' . 30506 1 48 . 1 1 7 7 DG H2' H 1 2.523 0.002 . . . . . . A 7 DG H2' . 30506 1 49 . 1 1 7 7 DG H2'' H 1 2.660 0.003 . . . . . . A 7 DG H2'' . 30506 1 50 . 1 1 7 7 DG H3' H 1 4.973 0.003 . . . . . . A 7 DG H3' . 30506 1 51 . 1 1 7 7 DG H4' H 1 4.341 0.002 . . . . . . A 7 DG H4' . 30506 1 52 . 1 1 7 7 DG H5'' H 1 4.116 0.000 . . . . . . A 7 DG H5'' . 30506 1 53 . 1 1 7 7 DG H8 H 1 7.688 0.000 . . . . . . A 7 DG H8 . 30506 1 54 . 1 1 8 8 DG H1' H 1 5.673 0.002 . . . . . . A 8 DG H1' . 30506 1 55 . 1 1 8 8 DG H2' H 1 2.475 0.000 . . . . . . A 8 DG H2' . 30506 1 56 . 1 1 8 8 DG H2'' H 1 2.625 0.001 . . . . . . A 8 DG H2'' . 30506 1 57 . 1 1 8 8 DG H3' H 1 4.954 0.000 . . . . . . A 8 DG H3' . 30506 1 58 . 1 1 8 8 DG H4' H 1 4.313 0.001 . . . . . . A 8 DG H4' . 30506 1 59 . 1 1 8 8 DG H5' H 1 4.214 0.002 . . . . . . A 8 DG H5' . 30506 1 60 . 1 1 8 8 DG H8 H 1 7.688 0.001 . . . . . . A 8 DG H8 . 30506 1 61 . 1 1 9 9 DA H1' H 1 6.358 0.001 . . . . . . A 9 DA H1' . 30506 1 62 . 1 1 9 9 DA H2' H 1 2.456 0.003 . . . . . . A 9 DA H2' . 30506 1 63 . 1 1 9 9 DA H2'' H 1 2.632 0.002 . . . . . . A 9 DA H2'' . 30506 1 64 . 1 1 9 9 DA H3' H 1 4.698 0.002 . . . . . . A 9 DA H3' . 30506 1 65 . 1 1 9 9 DA H4' H 1 4.249 0.001 . . . . . . A 9 DA H4' . 30506 1 66 . 1 1 9 9 DA H5' H 1 4.212 0.000 . . . . . . A 9 DA H5' . 30506 1 67 . 1 1 9 9 DA H5'' H 1 4.133 0.003 . . . . . . A 9 DA H5'' . 30506 1 68 . 1 1 9 9 DA H8 H 1 8.176 0.001 . . . . . . A 9 DA H8 . 30506 1 69 . 2 2 1 1 DT H1' H 1 6.151 0.001 . . . . . . B 10 DT H1' . 30506 1 70 . 2 2 1 1 DT H2' H 1 2.239 0.001 . . . . . . B 10 DT H2' . 30506 1 71 . 2 2 1 1 DT H2'' H 1 2.578 0.002 . . . . . . B 10 DT H2'' . 30506 1 72 . 2 2 1 1 DT H3' H 1 4.763 0.001 . . . . . . B 10 DT H3' . 30506 1 73 . 2 2 1 1 DT H4' H 1 4.171 0.000 . . . . . . B 10 DT H4' . 30506 1 74 . 2 2 1 1 DT H5' H 1 4.173 0.000 . . . . . . B 10 DT H5' . 30506 1 75 . 2 2 1 1 DT H5'' H 1 4.106 0.001 . . . . . . B 10 DT H5'' . 30506 1 76 . 2 2 1 1 DT H6 H 1 7.594 0.001 . . . . . . B 10 DT H6 . 30506 1 77 . 2 2 2 2 DC H1' H 1 6.067 0.001 . . . . . . B 11 DC H1' . 30506 1 78 . 2 2 2 2 DC H2' H 1 2.299 0.001 . . . . . . B 11 DC H2' . 30506 1 79 . 2 2 2 2 DC H2'' H 1 2.531 0.002 . . . . . . B 11 DC H2'' . 30506 1 80 . 2 2 2 2 DC H3' H 1 4.876 0.002 . . . . . . B 11 DC H3' . 30506 1 81 . 2 2 2 2 DC H4' H 1 4.259 0.000 . . . . . . B 11 DC H4' . 30506 1 82 . 2 2 2 2 DC H5 H 1 5.871 0.001 . . . . . . B 11 DC H5 . 30506 1 83 . 2 2 2 2 DC H6 H 1 7.728 0.002 . . . . . . B 11 DC H6 . 30506 1 84 . 2 2 3 3 DC H1' H 1 5.997 0.001 . . . . . . B 12 DC H1' . 30506 1 85 . 2 2 3 3 DC H2' H 1 2.182 0.001 . . . . . . B 12 DC H2' . 30506 1 86 . 2 2 3 3 DC H2'' H 1 2.482 0.001 . . . . . . B 12 DC H2'' . 30506 1 87 . 2 2 3 3 DC H3' H 1 4.867 0.002 . . . . . . B 12 DC H3' . 30506 1 88 . 2 2 3 3 DC H4' H 1 4.219 0.001 . . . . . . B 12 DC H4' . 30506 1 89 . 2 2 3 3 DC H5 H 1 5.688 0.001 . . . . . . B 12 DC H5 . 30506 1 90 . 2 2 3 3 DC H6 H 1 7.574 0.001 . . . . . . B 12 DC H6 . 30506 1 91 . 2 2 4 4 DC H1' H 1 5.584 0.002 . . . . . . B 13 DC H1' . 30506 1 92 . 2 2 4 4 DC H2' H 1 2.090 0.001 . . . . . . B 13 DC H2' . 30506 1 93 . 2 2 4 4 DC H2'' H 1 2.412 0.001 . . . . . . B 13 DC H2'' . 30506 1 94 . 2 2 4 4 DC H3' H 1 4.861 0.002 . . . . . . B 13 DC H3' . 30506 1 95 . 2 2 4 4 DC H4' H 1 4.333 0.001 . . . . . . B 13 DC H4' . 30506 1 96 . 2 2 4 4 DC H5 H 1 5.655 0.001 . . . . . . B 13 DC H5 . 30506 1 97 . 2 2 4 4 DC H5' H 1 4.133 0.002 . . . . . . B 13 DC H5' . 30506 1 98 . 2 2 4 4 DC H5'' H 1 4.055 0.003 . . . . . . B 13 DC H5'' . 30506 1 99 . 2 2 4 4 DC H6 H 1 7.472 0.000 . . . . . . B 13 DC H6 . 30506 1 100 . 2 2 5 5 DG H1' H 1 5.914 0.001 . . . . . . B 14 DG H1' . 30506 1 101 . 2 2 5 5 DG H2' H 1 2.738 0.002 . . . . . . B 14 DG H2' . 30506 1 102 . 2 2 5 5 DG H2'' H 1 2.698 0.000 . . . . . . B 14 DG H2'' . 30506 1 103 . 2 2 5 5 DG H3' H 1 4.997 0.001 . . . . . . B 14 DG H3' . 30506 1 104 . 2 2 5 5 DG H4' H 1 4.391 0.001 . . . . . . B 14 DG H4' . 30506 1 105 . 2 2 5 5 DG H5' H 1 4.131 0.000 . . . . . . B 14 DG H5' . 30506 1 106 . 2 2 5 5 DG H5'' H 1 4.058 0.001 . . . . . . B 14 DG H5'' . 30506 1 107 . 2 2 5 5 DG H8 H 1 7.928 0.001 . . . . . . B 14 DG H8 . 30506 1 108 . 2 2 6 6 DC H1' H 1 5.958 0.000 . . . . . . B 15 DC H1' . 30506 1 109 . 2 2 6 6 DC H2' H 1 2.161 0.001 . . . . . . B 15 DC H2' . 30506 1 110 . 2 2 6 6 DC H2'' H 1 2.498 0.001 . . . . . . B 15 DC H2'' . 30506 1 111 . 2 2 6 6 DC H3' H 1 4.790 0.000 . . . . . . B 15 DC H3' . 30506 1 112 . 2 2 6 6 DC H4' H 1 4.261 0.000 . . . . . . B 15 DC H4' . 30506 1 113 . 2 2 6 6 DC H5 H 1 5.382 0.001 . . . . . . B 15 DC H5 . 30506 1 114 . 2 2 6 6 DC H5' H 1 4.196 0.000 . . . . . . B 15 DC H5' . 30506 1 115 . 2 2 6 6 DC H5'' H 1 4.162 0.000 . . . . . . B 15 DC H5'' . 30506 1 116 . 2 2 6 6 DC H6 H 1 7.393 0.001 . . . . . . B 15 DC H6 . 30506 1 117 . 2 2 7 7 DC H1' H 1 5.904 0.000 . . . . . . B 16 DC H1' . 30506 1 118 . 2 2 7 7 DC H2' H 1 2.061 0.000 . . . . . . B 16 DC H2' . 30506 1 119 . 2 2 7 7 DC H2'' H 1 2.386 0.001 . . . . . . B 16 DC H2'' . 30506 1 120 . 2 2 7 7 DC H3' H 1 4.797 0.003 . . . . . . B 16 DC H3' . 30506 1 121 . 2 2 7 7 DC H4' H 1 4.018 0.000 . . . . . . B 16 DC H4' . 30506 1 122 . 2 2 7 7 DC H5 H 1 5.632 0.001 . . . . . . B 16 DC H5 . 30506 1 123 . 2 2 7 7 DC H6 H 1 7.530 0.002 . . . . . . B 16 DC H6 . 30506 1 124 . 2 2 8 8 DC H1' H 1 5.866 0.001 . . . . . . B 17 DC H1' . 30506 1 125 . 2 2 8 8 DC H2' H 1 2.072 0.003 . . . . . . B 17 DC H2' . 30506 1 126 . 2 2 8 8 DC H2'' H 1 2.334 0.001 . . . . . . B 17 DC H2'' . 30506 1 127 . 2 2 8 8 DC H3' H 1 4.812 0.001 . . . . . . B 17 DC H3' . 30506 1 128 . 2 2 8 8 DC H4' H 1 4.083 0.002 . . . . . . B 17 DC H4' . 30506 1 129 . 2 2 8 8 DC H5 H 1 5.754 0.000 . . . . . . B 17 DC H5 . 30506 1 130 . 2 2 8 8 DC H5' H 1 4.018 0.000 . . . . . . B 17 DC H5' . 30506 1 131 . 2 2 8 8 DC H5'' H 1 4.019 0.000 . . . . . . B 17 DC H5'' . 30506 1 132 . 2 2 8 8 DC H6 H 1 7.526 0.001 . . . . . . B 17 DC H6 . 30506 1 133 . 2 2 9 9 DA H1' H 1 6.362 0.001 . . . . . . B 18 DA H1' . 30506 1 134 . 2 2 9 9 DA H2' H 1 2.505 0.003 . . . . . . B 18 DA H2' . 30506 1 135 . 2 2 9 9 DA H2'' H 1 2.698 0.002 . . . . . . B 18 DA H2'' . 30506 1 136 . 2 2 9 9 DA H3' H 1 4.709 0.002 . . . . . . B 18 DA H3' . 30506 1 137 . 2 2 9 9 DA H4' H 1 4.205 0.002 . . . . . . B 18 DA H4' . 30506 1 138 . 2 2 9 9 DA H5'' H 1 4.153 0.000 . . . . . . B 18 DA H5'' . 30506 1 139 . 2 2 9 9 DA H8 H 1 8.291 0.001 . . . . . . B 18 DA H8 . 30506 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 30506 _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.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _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 ; Tolbert BS, et al. 2010 J Biomol NMR 205-219. tocsy peaks, combined XEASY peak list. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 1 5.872 2.184 1 U 1.24e+007 0 e 0 1 2 2 5.872 1.734 1 U 3.21e+006 0 e 0 1 3 3 5.873 4.600 1 U 1.86e+006 0 e 0 1 4 4 5.875 4.021 1 U 7.8e+006 0 e 0 1 5 5 5.873 7.343 1 U 5.68e+006 0 e 0 1 8 6 5.873 3.959 1 U 2.73e+006 0 e 0 1 15 7 2.184 5.872 1 U 1.9e+007 0 e 0 2 1 8 2.183 1.732 1 U 4.36e+007 0 e 0 2 3 9 2.184 4.600 1 U 1.05e+007 0 e 0 2 4 10 2.184 4.023 1 U 3.47e+006 0 e 0 2 5 11 2.185 7.344 1 U 6.93e+006 0 e 0 2 8 12 2.183 3.959 1 U 3.74e+006 0 e 0 2 15 13 2.184 7.972 1 U 4.03e+006 0 e 0 2 17 14 1.733 2.183 1 U 4.63e+007 0 e 0 3 2 15 1.733 4.600 1 U 2.04e+007 0 e 0 3 4 16 1.732 4.022 1 U 2.34e+006 0 e 0 3 5 17 1.731 3.632 1 U 1.8e+006 0 e 0 3 6 18 1.732 7.343 1 U 2.76e+007 0 e 0 3 8 19 1.735 7.972 1 U 2.96e+006 0 e 0 3 17 20 4.598 5.871 1 U 1.8e+006 0 e 0 4 1 21 4.599 2.182 1 U 7.6e+006 0 e 0 4 2 22 4.599 1.732 1 U 1.37e+007 0 e 0 4 3 23 4.600 4.021 1 U 1.24e+007 0 e 0 4 5 24 4.600 7.342 1 U 3.81e+006 0 e 0 4 8 25 4.600 7.971 1 U 2.69e+006 0 e 0 4 17 26 4.025 2.184 1 U 2.34e+006 0 e 0 5 2 27 4.022 4.600 1 U 1.06e+007 0 e 0 5 4 28 4.022 7.342 1 U 1.6e+006 0 e 0 5 8 29 3.637 1.731 1 U 2.45e+006 0 e 0 6 3 30 3.639 4.600 1 U 1.25e+007 0 e 0 6 4 31 7.343 5.872 1 U 4.64e+006 0 e 0 8 1 32 7.344 2.185 1 U 3.71e+006 0 e 0 8 2 33 7.343 1.732 1 U 1.39e+007 0 e 0 8 3 34 7.344 4.601 1 U 3.01e+006 0 e 0 8 4 35 7.342 4.021 1 U 1.45e+006 0 e 0 8 5 36 7.344 3.633 1 U 1.85e+006 0 e 0 8 6 37 7.345 3.649 1 U 1.79e+006 0 e 0 8 7 38 7.344 1.584 1 U 2.5e+007 0 e 0 8 9 39 7.344 1.584 1 U 2.5e+007 0 e 0 8 9 40 1.583 5.869 1 U 9.55e+005 0 e 0 9 1 41 1.584 7.344 1 U 2.53e+007 0 e 0 9 8 42 5.580 2.821 1 U 1.34e+007 0 e 0 10 11 43 5.580 2.751 1 U 6.22e+006 0 e 0 10 12 44 5.582 4.963 1 U 3.33e+006 0 e 0 10 13 45 5.580 7.971 1 U 3.31e+006 0 e 0 10 17 46 5.580 7.787 1 U 4.48e+006 0 e 0 10 23 47 2.821 5.580 1 U 1.94e+007 0 e 0 11 10 48 2.820 4.964 1 U 1.81e+007 0 e 0 11 13 49 2.817 7.971 1 U 1.64e+007 0 e 0 11 17 50 2.819 7.787 1 U 7.5e+006 0 e 0 11 23 51 2.751 5.580 1 U 8.38e+006 0 e 0 12 10 52 4.966 5.580 1 U 2.88e+006 0 e 0 13 10 53 4.965 7.971 1 U 4.93e+006 0 e 0 13 17 54 3.960 2.183 1 U 2.52e+006 0 e 0 15 2 55 3.961 7.971 1 U 1.59e+006 0 e 0 15 17 56 4.027 7.971 1 U 2.75e+006 0 e 0 16 17 57 7.976 5.872 1 U 5.99e+005 0 e 0 17 1 58 7.972 2.184 1 U 1.87e+006 0 e 0 17 2 59 7.972 1.735 1 U 1.14e+006 0 e 0 17 3 60 7.972 4.601 1 U 1.67e+006 0 e 0 17 4 61 7.971 5.580 1 U 2.72e+006 0 e 0 17 10 62 7.971 2.817 1 U 9.33e+006 0 e 0 17 11 63 7.971 4.964 1 U 4.11e+006 0 e 0 17 13 64 7.972 4.027 1 U 1.83e+006 0 e 0 17 16 65 5.738 2.767 1 U 1.5e+007 0 e 0 18 19 66 5.739 2.666 1 U 6.22e+006 0 e 0 18 20 67 5.738 5.016 1 U 3.99e+006 0 e 0 18 21 68 5.738 4.198 1 U 4.32e+006 0 e 0 18 22 69 5.739 7.771 1 U 5.96e+006 0 e 0 18 30 70 2.767 5.738 1 U 2.01e+007 0 e 0 19 18 71 2.765 2.665 1 U 3.66e+007 0 e 0 19 20 72 2.666 5.739 1 U 9.44e+006 0 e 0 20 18 73 2.668 4.191 1 U 2.55e+006 0 e 0 20 22 74 2.664 7.785 1 U 2.93e+007 0 e 0 20 23 75 4.198 5.740 1 U 5.81e+006 0 e 0 22 18 76 7.787 5.580 1 U 4.19e+006 0 e 0 23 10 77 7.787 2.819 1 U 4.4e+006 0 e 0 23 11 78 7.781 2.762 1 U 1.81e+007 0 e 0 23 19 79 7.785 2.664 1 U 2.03e+007 0 e 0 23 20 80 5.936 2.750 1 U 1.91e+007 0 e 0 24 25 81 5.940 2.572 1 U 6.18e+006 0 e 0 24 26 82 5.941 4.427 1 U 6.4e+006 0 e 0 24 28 83 5.940 7.249 1 U 3.6e+006 0 e 0 24 39 84 2.750 5.936 1 U 2.06e+007 0 e 0 25 24 85 2.751 2.572 1 U 4.15e+007 0 e 0 25 26 86 2.752 4.426 1 U 3.2e+006 0 e 0 25 28 87 2.753 7.252 1 U 1.15e+007 0 e 0 25 39 88 2.572 5.940 1 U 9.01e+006 0 e 0 26 24 89 2.566 2.750 1 U 4.02e+007 0 e 0 26 25 90 2.572 5.002 1 U 2.3e+007 0 e 0 26 27 91 2.568 4.428 1 U 3e+006 0 e 0 26 28 92 2.572 7.768 1 U 2.49e+007 0 e 0 26 30 93 2.571 5.290 1 U 4.11e+006 0 e 0 26 36 94 2.573 7.249 1 U 5.6e+006 0 e 0 26 39 95 5.004 5.937 1 U 3.56e+006 0 e 0 27 24 96 5.004 2.574 1 U 1.49e+007 0 e 0 27 26 97 5.006 4.425 1 U 1.7e+007 0 e 0 27 28 98 5.008 7.772 1 U 5.87e+006 0 e 0 27 30 99 5.002 7.251 1 U 1.56e+006 0 e 0 27 39 100 4.426 5.940 1 U 5.63e+006 0 e 0 28 24 101 4.201 7.770 1 U 3.01e+006 0 e 0 29 30 102 7.768 2.572 1 U 1.63e+007 0 e 0 30 26 103 7.768 5.291 1 U 2.76e+006 0 e 0 30 36 104 5.705 2.312 1 U 1.51e+007 0 e 0 31 32 105 5.706 1.877 1 U 4.49e+006 0 e 0 31 33 106 5.708 4.844 1 U 2.68e+006 0 e 0 31 34 107 5.705 3.983 1 U 2.19e+006 0 e 0 31 37 108 5.702 4.123 1 U 1.09e+007 0 e 0 31 38 109 5.705 7.250 1 U 3.08e+006 0 e 0 31 39 110 5.707 7.828 1 U 2.06e+006 0 e 0 31 47 111 2.312 5.705 1 U 2.55e+007 0 e 0 32 31 112 2.313 1.875 1 U 4.32e+007 0 e 0 32 33 113 2.311 4.843 1 U 1.39e+007 0 e 0 32 34 114 2.313 3.984 1 U 4.18e+006 0 e 0 32 37 115 2.311 4.117 1 U 6.93e+006 0 e 0 32 38 116 2.312 7.252 1 U 1.02e+007 0 e 0 32 39 117 2.311 7.827 1 U 9.43e+006 0 e 0 32 47 118 1.877 5.706 1 U 7.33e+006 0 e 0 33 31 119 1.876 2.313 1 U 4.29e+007 0 e 0 33 32 120 1.875 4.843 1 U 2.13e+007 0 e 0 33 34 121 1.875 4.207 1 U 1.16e+006 0 e 0 33 35 122 1.875 5.291 1 U 3.03e+006 0 e 0 33 36 123 1.878 3.984 1 U 1.16e+006 0 e 0 33 37 124 1.876 4.123 1 U 3.86e+006 0 e 0 33 38 125 1.875 7.251 1 U 2.84e+007 0 e 0 33 39 126 1.876 7.829 1 U 7.73e+006 0 e 0 33 47 127 4.843 5.705 1 U 2.68e+006 0 e 0 34 31 128 4.844 1.875 1 U 1.29e+007 0 e 0 34 33 129 4.844 7.251 1 U 4.66e+006 0 e 0 34 39 130 4.844 7.829 1 U 2.23e+006 0 e 0 34 47 131 4.207 7.249 1 U 1.79e+006 0 e 0 35 39 132 5.290 2.571 1 U 2.21e+006 0 e 0 36 26 133 5.290 7.768 1 U 2.36e+006 0 e 0 36 30 134 5.291 1.875 1 U 1.32e+006 0 e 0 36 33 135 5.290 7.249 1 U 2.03e+007 0 e 0 36 39 136 3.985 5.706 1 U 2.61e+006 0 e 0 37 31 137 4.123 7.250 1 U 3.17e+006 0 e 0 38 39 138 7.252 2.753 1 U 9.57e+006 0 e 0 39 25 139 7.252 2.572 1 U 4.45e+006 0 e 0 39 26 140 7.251 5.706 1 U 3.51e+006 0 e 0 39 31 141 7.252 2.312 1 U 6.82e+006 0 e 0 39 32 142 7.251 1.875 1 U 1.9e+007 0 e 0 39 33 143 7.252 4.843 1 U 5.01e+006 0 e 0 39 34 144 7.250 4.205 1 U 1.85e+006 0 e 0 39 35 145 7.250 5.291 1 U 3.04e+007 0 e 0 39 36 146 7.251 4.123 1 U 3.29e+006 0 e 0 39 38 147 7.251 7.829 1 U 1.33e+006 0 e 0 39 47 148 5.505 2.700 1 U 1.4e+007 0 e 0 40 41 149 5.505 2.629 1 U 6.96e+006 0 e 0 40 42 150 5.504 4.965 1 U 4.19e+006 0 e 0 40 43 151 5.504 4.304 1 U 6.86e+006 0 e 0 40 44 152 5.504 4.097 1 U 3.68e+006 0 e 0 40 45 153 5.503 7.829 1 U 3.65e+006 0 e 0 40 47 154 5.504 7.687 1 U 4.54e+006 0 e 0 40 54 155 2.700 5.505 1 U 1.98e+007 0 e 0 41 40 156 2.698 4.304 1 U 2.84e+006 0 e 0 41 44 157 2.698 4.090 1 U 3.72e+006 0 e 0 41 45 158 2.696 7.826 1 U 2.09e+007 0 e 0 41 47 159 2.629 5.505 1 U 1.03e+007 0 e 0 42 40 160 2.628 4.310 1 U 5.83e+006 0 e 0 42 44 161 2.627 7.829 1 U 3.52e+007 0 e 0 42 47 162 2.629 7.688 1 U 2.26e+007 0 e 0 42 54 163 4.966 5.505 1 U 4.09e+006 0 e 0 43 40 164 4.961 2.629 1 U 2.53e+007 0 e 0 43 42 165 4.959 4.309 1 U 2.37e+007 0 e 0 43 44 166 4.967 4.089 1 U 1.86e+007 0 e 0 43 45 167 4.966 7.829 1 U 5.12e+006 0 e 0 43 47 168 4.304 3.983 1 U 2.17e+007 0 e 0 44 37 169 4.305 5.504 1 U 5.95e+006 0 e 0 44 40 170 4.303 7.829 1 U 1.04e+006 0 e 0 44 47 171 4.089 7.830 1 U 1.55e+006 0 e 0 46 47 172 7.824 5.709 1 U 2.48e+006 0 e 0 47 31 173 7.827 2.311 1 U 5.81e+006 0 e 0 47 32 174 7.829 1.876 1 U 4.01e+006 0 e 0 47 33 175 7.828 7.250 1 U 1.32e+006 0 e 0 47 39 176 7.829 5.504 1 U 3.5e+006 0 e 0 47 40 177 7.826 2.696 1 U 1.77e+007 0 e 0 47 41 178 7.829 2.627 1 U 2.24e+007 0 e 0 47 42 179 7.829 4.964 1 U 5.36e+006 0 e 0 47 43 180 5.628 2.661 1 U 1.15e+007 0 e 0 48 49 181 5.628 2.520 1 U 5.84e+006 0 e 0 48 50 182 5.630 4.975 1 U 3.45e+006 0 e 0 48 51 183 5.629 4.342 1 U 6.29e+006 0 e 0 48 52 184 5.631 7.688 1 U 6.21e+006 0 e 0 48 54 185 2.661 5.628 1 U 1.95e+007 0 e 0 49 48 186 2.665 2.523 1 U 4.68e+007 0 e 0 49 50 187 2.659 4.342 1 U 2.96e+006 0 e 0 49 52 188 2.656 7.687 1 U 2.76e+007 0 e 0 49 54 189 2.520 5.628 1 U 1.08e+007 0 e 0 50 48 190 2.526 2.660 1 U 4.13e+007 0 e 0 50 49 191 2.524 4.976 1 U 2.37e+007 0 e 0 50 51 192 2.525 4.342 1 U 2.75e+006 0 e 0 50 52 193 2.523 7.688 1 U 3.71e+007 0 e 0 50 54 194 4.975 5.629 1 U 3.56e+006 0 e 0 51 48 195 4.975 2.522 1 U 1.63e+007 0 e 0 51 50 196 4.969 4.336 1 U 2.74e+007 0 e 0 51 52 197 4.968 7.688 1 U 1.09e+007 0 e 0 51 54 198 4.341 5.629 1 U 6.32e+006 0 e 0 52 48 199 4.116 5.629 1 U 5.29e+006 0 e 0 53 48 200 7.687 5.505 1 U 4.39e+006 0 e 0 54 40 201 7.688 2.629 1 U 1.23e+007 0 e 0 54 42 202 7.687 5.628 1 U 6.78e+006 0 e 0 54 48 203 7.687 2.656 1 U 1.43e+007 0 e 0 54 49 204 7.688 2.523 1 U 2.37e+007 0 e 0 54 50 205 7.688 4.971 1 U 7.87e+006 0 e 0 54 51 206 7.687 4.342 1 U 1.5e+006 0 e 0 54 52 207 5.673 2.626 1 U 1.53e+007 0 e 0 55 56 208 5.669 2.474 1 U 8.43e+006 0 e 0 55 57 209 5.674 4.313 1 U 7.34e+006 0 e 0 55 59 210 5.677 4.213 1 U 3.45e+006 0 e 0 55 60 211 5.674 8.175 1 U 3.15e+006 0 e 0 55 69 212 2.626 5.673 1 U 2.37e+007 0 e 0 56 55 213 2.624 4.212 1 U 2.83e+006 0 e 0 56 60 214 2.474 5.669 1 U 1.29e+007 0 e 0 57 55 215 2.475 4.313 1 U 2.79e+006 0 e 0 57 59 216 2.475 7.687 1 U 2.98e+007 0 e 0 57 61 217 4.954 5.673 1 U 3.09e+006 0 e 0 58 55 218 4.954 8.174 1 U 1.69e+006 0 e 0 58 69 219 4.315 5.673 1 U 6.19e+006 0 e 0 59 55 220 4.216 5.673 1 U 4.09e+006 0 e 0 60 55 221 7.689 5.672 1 U 3.4e+006 0 e 0 61 55 222 7.687 2.475 1 U 1.92e+007 0 e 0 61 57 223 7.688 4.311 1 U 1.53e+006 0 e 0 61 59 224 6.357 2.631 1 U 3.82e+006 0 e 0 62 63 225 6.358 2.455 1 U 1.43e+007 0 e 0 62 64 226 6.358 4.703 1 U 3.23e+006 0 e 0 62 65 227 6.359 4.249 1 U 6.28e+006 0 e 0 62 66 228 6.358 8.175 1 U 3.94e+006 0 e 0 62 69 229 2.631 6.357 1 U 7.5e+006 0 e 0 63 62 230 2.635 4.697 1 U 2.09e+007 0 e 0 63 65 231 2.631 8.176 1 U 3.47e+007 0 e 0 63 69 232 2.455 6.358 1 U 2.8e+007 0 e 0 64 62 233 2.455 4.697 1 U 9.62e+006 0 e 0 64 65 234 2.453 4.248 1 U 4.49e+006 0 e 0 64 66 235 2.460 8.175 1 U 9.83e+006 0 e 0 64 69 236 4.701 6.359 1 U 3.54e+006 0 e 0 65 62 237 4.696 2.633 1 U 1.29e+007 0 e 0 65 63 238 4.696 2.454 1 U 6.98e+006 0 e 0 65 64 239 4.696 4.249 1 U 1.1e+007 0 e 0 65 66 240 4.696 8.175 1 U 5.46e+006 0 e 0 65 69 241 4.136 8.175 1 U 1.64e+006 0 e 0 67 69 242 8.176 5.672 1 U 3.13e+006 0 e 0 69 55 243 8.176 6.358 1 U 4.31e+006 0 e 0 69 62 244 8.176 2.631 1 U 2e+007 0 e 0 69 63 245 8.175 2.460 1 U 5.97e+006 0 e 0 69 64 246 8.177 4.697 1 U 5.37e+006 0 e 0 69 65 247 8.178 4.250 1 U 1.05e+006 0 e 0 69 66 248 8.177 4.131 1 U 1.54e+006 0 e 0 69 67 249 8.177 4.212 1 U 1.18e+006 0 e 0 69 68 250 6.151 2.580 1 U 1.32e+007 0 e 0 70 71 251 6.151 4.171 1 U 5.24e+006 0 e 0 70 74 252 6.151 4.106 1 U 5.47e+006 0 e 0 70 75 253 6.150 7.594 1 U 5.55e+006 0 e 0 70 77 254 6.152 7.724 1 U 2.02e+006 0 e 0 70 85 255 2.580 6.151 1 U 2.24e+007 0 e 0 71 70 256 2.578 2.240 1 U 4.22e+007 0 e 0 71 72 257 2.580 4.107 1 U 6.01e+006 0 e 0 71 75 258 2.580 4.173 1 U 2.51e+006 0 e 0 71 76 259 2.575 7.595 1 U 8.21e+006 0 e 0 71 77 260 2.239 2.576 1 U 4.54e+007 0 e 0 72 71 261 2.236 4.764 1 U 2.25e+007 0 e 0 72 73 262 2.239 4.171 1 U 2.46e+006 0 e 0 72 74 263 2.239 7.593 1 U 3.25e+007 0 e 0 72 77 264 2.238 7.726 1 U 4.31e+006 0 e 0 72 85 265 4.762 6.152 1 U 1.5e+006 0 e 0 73 70 266 4.763 2.575 1 U 5.8e+006 0 e 0 73 71 267 4.763 2.239 1 U 1.14e+007 0 e 0 73 72 268 4.763 7.594 1 U 3.72e+006 0 e 0 73 77 269 4.764 7.729 1 U 1.51e+006 0 e 0 73 85 270 4.105 6.151 1 U 5.67e+006 0 e 0 75 70 271 4.173 6.151 1 U 4.13e+006 0 e 0 76 70 272 7.593 6.151 1 U 4.59e+006 0 e 0 77 70 273 7.595 2.575 1 U 4.75e+006 0 e 0 77 71 274 7.593 2.239 1 U 1.66e+007 0 e 0 77 72 275 7.593 1.780 1 U 2.63e+007 0 e 0 77 78 276 1.780 7.593 1 U 2.6e+007 0 e 0 78 77 277 6.067 2.531 1 U 1.42e+007 0 e 0 79 80 278 6.066 2.299 1 U 4.98e+006 0 e 0 79 81 279 6.069 4.876 1 U 3.38e+006 0 e 0 79 82 280 6.068 4.259 1 U 9.1e+006 0 e 0 79 83 281 6.068 7.730 1 U 3.92e+006 0 e 0 79 85 282 6.068 7.574 1 U 3.36e+006 0 e 0 79 92 283 2.531 6.067 1 U 2.4e+007 0 e 0 80 79 284 2.531 2.299 1 U 4.31e+007 0 e 0 80 81 285 2.527 4.259 1 U 3.92e+006 0 e 0 80 83 286 2.535 7.729 1 U 1.3e+007 0 e 0 80 85 287 2.299 6.066 1 U 6.6e+006 0 e 0 81 79 288 2.298 2.531 1 U 4.04e+007 0 e 0 81 80 289 2.297 4.876 1 U 2.34e+007 0 e 0 81 82 290 2.298 4.259 1 U 2.8e+006 0 e 0 81 83 291 2.298 7.729 1 U 3.72e+007 0 e 0 81 85 292 2.300 7.576 1 U 4.46e+006 0 e 0 81 92 293 4.875 6.067 1 U 3.05e+006 0 e 0 82 79 294 4.877 2.530 1 U 9.72e+006 0 e 0 82 80 295 4.871 2.299 1 U 1.72e+007 0 e 0 82 81 296 4.878 4.259 1 U 1.52e+007 0 e 0 82 83 297 4.876 7.729 1 U 5.36e+006 0 e 0 82 85 298 4.259 6.067 1 U 8.19e+006 0 e 0 83 79 299 4.259 7.730 1 U 1.4e+006 0 e 0 83 85 300 5.872 7.730 1 U 2.63e+007 0 e 0 84 85 301 7.726 6.150 1 U 2.17e+006 0 e 0 85 70 302 7.726 2.238 1 U 3.35e+006 0 e 0 85 72 303 7.729 6.066 1 U 3.67e+006 0 e 0 85 79 304 7.729 2.298 1 U 2.48e+007 0 e 0 85 81 305 7.730 4.876 1 U 6.15e+006 0 e 0 85 82 306 7.728 4.259 1 U 1.71e+006 0 e 0 85 83 307 7.729 5.870 1 U 3.82e+007 0 e 0 85 84 308 7.727 5.688 1 U 2.61e+006 0 e 0 85 91 309 5.998 2.483 1 U 1.72e+007 0 e 0 86 87 310 5.997 2.183 1 U 7.03e+006 0 e 0 86 88 311 5.997 4.866 1 U 4.15e+006 0 e 0 86 89 312 5.997 4.219 1 U 1.1e+007 0 e 0 86 90 313 5.996 7.573 1 U 3.86e+006 0 e 0 86 92 314 5.998 7.472 1 U 2.65e+006 0 e 0 86 101 315 2.483 5.998 1 U 2.59e+007 0 e 0 87 86 316 2.483 4.865 1 U 1.96e+007 0 e 0 87 89 317 2.481 7.574 1 U 1.22e+007 0 e 0 87 92 318 2.482 7.472 1 U 1.05e+007 0 e 0 87 101 319 2.183 5.997 1 U 9.01e+006 0 e 0 88 86 320 2.181 4.866 1 U 2.51e+007 0 e 0 88 89 321 2.181 4.217 1 U 3.42e+006 0 e 0 88 90 322 2.181 5.687 1 U 3.59e+006 0 e 0 88 91 323 2.181 7.573 1 U 3.24e+007 0 e 0 88 92 324 2.181 5.654 1 U 5.02e+006 0 e 0 88 98 325 2.182 7.471 1 U 5.05e+006 0 e 0 88 101 326 4.867 2.483 1 U 1.22e+007 0 e 0 89 87 327 4.867 2.182 1 U 1.7e+007 0 e 0 89 88 328 4.866 4.219 1 U 2.15e+007 0 e 0 89 90 329 4.871 5.689 1 U 1.98e+006 0 e 0 89 91 330 4.869 7.574 1 U 7.13e+006 0 e 0 89 92 331 4.866 5.655 1 U 1.8e+006 0 e 0 89 98 332 4.220 5.998 1 U 9.5e+006 0 e 0 90 86 333 4.220 7.574 1 U 1.58e+006 0 e 0 90 92 334 5.687 2.181 1 U 2.76e+006 0 e 0 91 88 335 5.688 7.574 1 U 2.19e+007 0 e 0 91 92 336 7.573 6.067 1 U 3.1e+006 0 e 0 92 79 337 7.576 2.300 1 U 2.7e+006 0 e 0 92 81 338 7.572 5.995 1 U 4.34e+006 0 e 0 92 86 339 7.574 2.481 1 U 8.57e+006 0 e 0 92 87 340 7.573 2.181 1 U 2.33e+007 0 e 0 92 88 341 7.575 4.868 1 U 7.06e+006 0 e 0 92 89 342 7.574 4.219 1 U 1.69e+006 0 e 0 92 90 343 7.573 5.687 1 U 3.24e+007 0 e 0 92 91 344 5.585 2.412 1 U 1.68e+007 0 e 0 93 94 345 5.585 2.092 1 U 4.86e+006 0 e 0 93 95 346 5.584 4.860 1 U 3.53e+006 0 e 0 93 96 347 5.583 4.332 1 U 5.8e+006 0 e 0 93 97 348 5.585 4.053 1 U 2.26e+006 0 e 0 93 99 349 5.585 4.134 1 U 1.29e+007 0 e 0 93 100 350 5.581 7.473 1 U 3.53e+006 0 e 0 93 101 351 5.585 7.928 1 U 3.39e+006 0 e 0 93 109 352 2.412 5.585 1 U 2.91e+007 0 e 0 94 93 353 2.413 2.088 1 U 5.31e+007 0 e 0 94 95 354 2.413 4.861 1 U 1.83e+007 0 e 0 94 96 355 2.413 4.058 1 U 4.02e+006 0 e 0 94 99 356 2.411 7.472 1 U 1.38e+007 0 e 0 94 101 357 2.412 7.928 1 U 1.02e+007 0 e 0 94 109 358 2.092 5.585 1 U 7.57e+006 0 e 0 95 93 359 2.090 2.411 1 U 5.15e+007 0 e 0 95 94 360 2.092 4.860 1 U 2.42e+007 0 e 0 95 96 361 2.091 5.656 1 U 4.4e+006 0 e 0 95 98 362 2.090 7.472 1 U 3.92e+007 0 e 0 95 101 363 2.090 7.927 1 U 6.39e+006 0 e 0 95 109 364 4.862 5.586 1 U 3.03e+006 0 e 0 96 93 365 4.864 2.414 1 U 1.12e+007 0 e 0 96 94 366 4.857 2.089 1 U 1.48e+007 0 e 0 96 95 367 4.863 7.472 1 U 6.97e+006 0 e 0 96 101 368 4.862 7.930 1 U 2.14e+006 0 e 0 96 109 369 4.334 5.580 1 U 4.91e+006 0 e 0 97 93 370 5.654 2.181 1 U 3.43e+006 0 e 0 98 88 371 5.656 2.091 1 U 2.33e+006 0 e 0 98 95 372 5.657 7.472 1 U 2.72e+007 0 e 0 98 101 373 4.050 5.583 1 U 2.58e+006 0 e 0 99 93 374 4.135 5.585 1 U 1.16e+007 0 e 0 100 93 375 7.472 5.997 1 U 3.16e+006 0 e 0 101 86 376 7.472 2.482 1 U 7.68e+006 0 e 0 101 87 377 7.471 2.182 1 U 3.91e+006 0 e 0 101 88 378 7.472 5.585 1 U 4.27e+006 0 e 0 101 93 379 7.472 2.411 1 U 9.43e+006 0 e 0 101 94 380 7.472 2.090 1 U 2.63e+007 0 e 0 101 95 381 7.472 4.861 1 U 8.59e+006 0 e 0 101 96 382 7.471 5.655 1 U 3.86e+007 0 e 0 101 98 383 7.472 4.130 1 U 2.91e+006 0 e 0 101 100 384 7.471 7.928 1 U 1.29e+006 0 e 0 101 109 385 5.915 2.735 1 U 1.77e+007 0 e 0 102 104 386 5.914 4.390 1 U 6.92e+006 0 e 0 102 106 387 5.915 7.929 1 U 4.14e+006 0 e 0 102 109 388 5.916 7.393 1 U 5.57e+006 0 e 0 102 118 389 2.698 7.928 1 U 3.48e+007 0 e 0 103 109 390 2.740 4.393 1 U 3.88e+006 0 e 0 104 106 391 2.737 7.393 1 U 1.03e+007 0 e 0 104 118 392 4.996 5.915 1 U 3.76e+006 0 e 0 105 102 393 4.998 7.929 1 U 4.99e+006 0 e 0 105 109 394 4.999 5.385 1 U 1.01e+006 0 e 0 105 115 395 4.995 7.391 1 U 1.47e+006 0 e 0 105 118 396 4.392 4.057 1 U 2.1e+007 0 e 0 106 99 397 4.392 5.914 1 U 5.87e+006 0 e 0 106 102 398 4.391 7.930 1 U 1.19e+006 0 e 0 106 109 399 4.059 7.928 1 U 1.55e+006 0 e 0 107 109 400 4.131 7.929 1 U 2.4e+006 0 e 0 108 109 401 7.930 5.585 1 U 2.62e+006 0 e 0 109 93 402 7.928 2.412 1 U 5.13e+006 0 e 0 109 94 403 7.927 2.090 1 U 3.27e+006 0 e 0 109 95 404 7.927 7.472 1 U 1.26e+006 0 e 0 109 101 405 7.927 5.913 1 U 3.6e+006 0 e 0 109 102 406 7.928 2.698 1 U 2.11e+007 0 e 0 109 103 407 7.928 4.997 1 U 5.62e+006 0 e 0 109 105 408 7.929 4.390 1 U 1.02e+006 0 e 0 109 106 409 7.926 4.057 1 U 1.22e+006 0 e 0 109 107 410 7.929 5.381 1 U 3.53e+006 0 e 0 109 115 411 5.958 2.498 1 U 1.48e+007 0 e 0 110 111 412 5.958 2.160 1 U 5.14e+006 0 e 0 110 112 413 2.498 5.958 1 U 2.14e+007 0 e 0 111 110 414 2.497 7.393 1 U 8.34e+006 0 e 0 111 118 415 2.499 7.533 1 U 8.94e+006 0 e 0 111 125 416 2.160 5.958 1 U 7.96e+006 0 e 0 112 110 417 2.161 5.381 1 U 2.94e+006 0 e 0 112 115 418 2.161 7.393 1 U 2.45e+007 0 e 0 112 118 419 2.162 5.632 1 U 4.68e+006 0 e 0 112 124 420 2.158 7.530 1 U 9.05e+006 0 e 0 112 125 421 4.791 5.959 1 U 2.72e+006 0 e 0 113 110 422 4.790 2.497 1 U 6.72e+006 0 e 0 113 111 423 4.790 2.162 1 U 1.08e+007 0 e 0 113 112 424 4.790 7.393 1 U 5.43e+006 0 e 0 113 118 425 4.791 5.631 1 U 2.64e+006 0 e 0 113 124 426 4.261 7.392 1 U 2.26e+006 0 e 0 114 118 427 5.383 2.740 1 U 4.75e+006 0 e 0 115 104 428 5.383 7.929 1 U 3.08e+006 0 e 0 115 109 429 5.381 2.161 1 U 1.36e+006 0 e 0 115 112 430 5.383 7.393 1 U 2.37e+007 0 e 0 115 118 431 7.394 5.913 1 U 6.11e+006 0 e 0 118 102 432 7.393 2.737 1 U 8.13e+006 0 e 0 118 104 433 7.392 5.958 1 U 3.42e+006 0 e 0 118 110 434 7.393 2.497 1 U 5.89e+006 0 e 0 118 111 435 7.393 2.161 1 U 1.66e+007 0 e 0 118 112 436 7.395 4.260 1 U 1.97e+006 0 e 0 118 114 437 7.393 5.382 1 U 3.37e+007 0 e 0 118 115 438 7.393 4.162 1 U 3.02e+006 0 e 0 118 116 439 7.392 4.196 1 U 1.83e+006 0 e 0 118 117 440 7.392 5.631 1 U 2.72e+006 0 e 0 118 124 441 5.904 2.387 1 U 1.41e+007 0 e 0 119 120 442 5.904 2.061 1 U 5.83e+006 0 e 0 119 121 443 2.387 5.904 1 U 2.7e+007 0 e 0 120 119 444 2.387 4.018 1 U 7.15e+006 0 e 0 120 123 445 2.061 5.904 1 U 8.93e+006 0 e 0 121 119 446 2.061 5.632 1 U 3.22e+006 0 e 0 121 124 447 4.795 5.905 1 U 3.01e+006 0 e 0 122 119 448 4.800 5.754 1 U 2.21e+006 0 e 0 122 131 449 5.632 2.162 1 U 3.04e+006 0 e 0 124 112 450 5.631 7.392 1 U 1.87e+006 0 e 0 124 118 451 5.632 2.061 1 U 1.42e+006 0 e 0 124 121 452 5.633 7.529 1 U 2.2e+007 0 e 0 124 125 453 7.530 5.958 1 U 2.29e+006 0 e 0 125 110 454 7.533 2.499 1 U 7.93e+006 0 e 0 125 111 455 7.528 5.904 1 U 5.12e+006 0 e 0 125 119 456 7.529 5.631 1 U 3.44e+007 0 e 0 125 124 457 5.867 2.334 1 U 1.68e+007 0 e 0 126 127 458 5.865 2.075 1 U 5.67e+006 0 e 0 126 128 459 5.868 8.290 1 U 1.74e+006 0 e 0 126 141 460 2.334 5.867 1 U 3.05e+007 0 e 0 127 126 461 2.335 2.076 1 U 4.3e+007 0 e 0 127 128 462 2.332 4.081 1 U 6.84e+006 0 e 0 127 130 463 2.333 7.525 1 U 1.22e+007 0 e 0 127 134 464 2.334 8.291 1 U 4.81e+006 0 e 0 127 141 465 2.075 5.865 1 U 8.89e+006 0 e 0 128 126 466 2.075 2.333 1 U 4.3e+007 0 e 0 128 127 467 2.073 4.812 1 U 2.49e+007 0 e 0 128 129 468 2.074 4.085 1 U 6.21e+006 0 e 0 128 130 469 2.068 5.754 1 U 7.01e+006 0 e 0 128 131 470 2.070 4.018 1 U 4.99e+006 0 e 0 128 133 471 2.068 7.527 1 U 6.18e+007 0 e 0 128 134 472 2.075 8.292 1 U 3.52e+006 0 e 0 128 141 473 4.811 5.865 1 U 2.82e+006 0 e 0 129 126 474 4.810 2.070 1 U 1.79e+007 0 e 0 129 128 475 4.810 4.081 1 U 2.1e+007 0 e 0 129 130 476 4.813 4.018 1 U 2.07e+007 0 e 0 129 133 477 4.814 8.290 1 U 1.38e+006 0 e 0 129 141 478 4.086 7.527 1 U 5.01e+006 0 e 0 130 134 479 5.754 2.068 1 U 3.08e+006 0 e 0 131 128 480 5.755 7.524 1 U 2.84e+007 0 e 0 131 134 481 4.019 7.524 1 U 3.85e+006 0 e 0 132 134 482 7.527 2.385 1 U 9.74e+006 0 e 0 134 120 483 7.526 5.866 1 U 3.89e+006 0 e 0 134 126 484 7.525 2.333 1 U 7.86e+006 0 e 0 134 127 485 7.527 2.068 1 U 4.15e+007 0 e 0 134 128 486 7.527 4.081 1 U 4.17e+006 0 e 0 134 130 487 7.526 5.754 1 U 4.13e+007 0 e 0 134 131 488 7.526 4.017 1 U 4.13e+006 0 e 0 134 133 489 6.361 2.695 1 U 3.2e+006 0 e 0 135 136 490 6.361 2.504 1 U 1.48e+007 0 e 0 135 137 491 6.363 8.291 1 U 4.81e+006 0 e 0 135 141 492 2.695 6.361 1 U 6.17e+006 0 e 0 136 135 493 2.699 4.710 1 U 1.58e+007 0 e 0 136 138 494 2.700 8.294 1 U 2.07e+007 0 e 0 136 141 495 2.504 6.361 1 U 2.65e+007 0 e 0 137 135 496 2.501 4.203 1 U 9.18e+006 0 e 0 137 139 497 2.503 4.153 1 U 6.68e+006 0 e 0 137 140 498 2.507 8.290 1 U 6.25e+006 0 e 0 137 141 499 4.711 2.700 1 U 1.14e+007 0 e 0 138 136 500 4.709 2.509 1 U 4.51e+006 0 e 0 138 137 501 4.706 4.207 1 U 1.44e+007 0 e 0 138 139 502 4.711 8.290 1 U 6.35e+006 0 e 0 138 141 503 8.292 5.868 1 U 1.54e+006 0 e 0 141 126 504 8.291 2.334 1 U 2.65e+006 0 e 0 141 127 505 8.292 2.075 1 U 1.69e+006 0 e 0 141 128 506 8.292 6.362 1 U 4.56e+006 0 e 0 141 135 507 8.294 2.700 1 U 1.17e+007 0 e 0 141 136 508 8.290 2.507 1 U 3.27e+006 0 e 0 141 137 509 8.292 4.709 1 U 4.79e+006 0 e 0 141 138 510 8.291 4.204 1 U 1.07e+006 0 e 0 141 139 ; 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 . . 8064.516 Hz . . . 4.705 . . 30506 1 2 . . H 1 H . . 8064.516 Hz . . . 4.705 . . 30506 1 stop_ save_