data_30485 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30485 _Entry.Title ; NMR structure for Sp1 transcription factor duplex 5'-d(TGGGCGGGG) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-29 _Entry.Accession_date 2018-06-29 _Entry.Last_release_date 2018-07-09 _Entry.Original_release_date 2018-07-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30485 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. . . 30485 2 M. Hennig M. . . . 30485 3 D. Arya D. P. . . 30485 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30485 'Sp1 Consensus Sequence' . 30485 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30485 spectral_peak_list 1 30485 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 133 30485 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 . . 2019-06-26 . original BMRB . 30485 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DXM . 30485 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30485 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 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. . . 30485 1 2 M. Hennig M. . . . 30485 1 3 D. Arya D. P. . . 30485 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30485 _Assembly.ID 1 _Assembly.Name "Sp1 transcription factor duplex 5'-d(TGGGCGGGG)" _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 . . . . . . 30485 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30485 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30485 _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 ; TGGGCGGGG ; _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 2852.858 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Watson-Crick DNA duplex chain A' _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 . 30485 1 2 . DG . 30485 1 3 . DG . 30485 1 4 . DG . 30485 1 5 . DC . 30485 1 6 . DG . 30485 1 7 . DG . 30485 1 8 . DG . 30485 1 9 . DG . 30485 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 30485 1 . DG 2 2 30485 1 . DG 3 3 30485 1 . DG 4 4 30485 1 . DC 5 5 30485 1 . DG 6 6 30485 1 . DG 7 7 30485 1 . DG 8 8 30485 1 . DG 9 9 30485 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30485 _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 ; CCCCGCCCA ; _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 2621.728 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Watson-Crick DNA duplex chain B' _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 . DC . 30485 2 2 . DC . 30485 2 3 . DC . 30485 2 4 . DC . 30485 2 5 . DG . 30485 2 6 . DC . 30485 2 7 . DC . 30485 2 8 . DC . 30485 2 9 . DA . 30485 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 . DC 1 1 30485 2 . DC 2 2 30485 2 . DC 3 3 30485 2 . DC 4 4 30485 2 . DG 5 5 30485 2 . DC 6 6 30485 2 . DC 7 7 30485 2 . DC 8 8 30485 2 . DA 9 9 30485 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 30485 _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 . . . . . . . . . . . . . 30485 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30485 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 30485 _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' . . . . . . . . . . . . . . . . 30485 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30485 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30485 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM 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 DNA 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30485 1 2 DNA 'natural abundance' . . 2 $entity_2 . . 1.0 . . mM . . . . 30485 1 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30485 1 4 'Na Phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 30485 1 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30485 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30485 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '900 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 DNA 'natural abundance' . . 1 $entity_1 . . 900 . . uM . . . . 30485 2 2 DNA 'natural abundance' . . 2 $entity_2 . . 900 . . uM . . . . 30485 2 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30485 2 4 'Na Phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 30485 2 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30485 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 30485 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 30485 1 pH 7.0 . pH 30485 1 pressure 1 . atm 30485 1 temperature 298 . K 30485 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30485 _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' . . 30485 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30485 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30485 _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' . . 30485 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30485 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30485 _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 . . 30485 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30485 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30485 _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' . . 30485 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30485 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30485 _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 . . 30485 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30485 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30485 _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' . . 30485 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30485 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 30485 _NMR_spectrometer.ID 1 _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 30485 _NMR_spectrometer.ID 2 _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 30485 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 800 . . . 30485 1 2 NMR_spectrometer_2 Bruker AvanceIII . 850 . . . 30485 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 30485 _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 . . . . . . . . . . . . . . . . 30485 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30485 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30485 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30485 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30485 1 6 '2D ECOSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30485 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 30485 _Chem_shift_reference.ID 1 _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 . . . . . 30485 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 30485 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 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' . . . 30485 1 2 '2D 1H-1H TOCSY' . . . 30485 1 3 '2D 1H-13C HSQC' . . . 30485 1 4 '2D 1H-1H NOESY' . . . 30485 1 5 '2D 1H-1H NOESY' . . . 30485 1 6 '2D ECOSY' . . . 30485 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 5.873 0.001 . . . . . . A 1 DT H1' . 30485 1 2 . 1 1 1 1 DT H2' H 1 1.734 0.001 . . . . . . A 1 DT H2' . 30485 1 3 . 1 1 1 1 DT H2'' H 1 2.185 0.001 . . . . . . A 1 DT H2'' . 30485 1 4 . 1 1 1 1 DT H3' H 1 4.601 0.000 . . . . . . A 1 DT H3' . 30485 1 5 . 1 1 1 1 DT H6 H 1 7.344 0.001 . . . . . . A 1 DT H6 . 30485 1 6 . 1 1 2 2 DG H1' H 1 5.583 0.000 . . . . . . A 2 DG H1' . 30485 1 7 . 1 1 2 2 DG H2' H 1 2.752 0.002 . . . . . . A 2 DG H2' . 30485 1 8 . 1 1 2 2 DG H2'' H 1 2.820 0.001 . . . . . . A 2 DG H2'' . 30485 1 9 . 1 1 2 2 DG H3' H 1 4.965 0.001 . . . . . . A 2 DG H3' . 30485 1 10 . 1 1 2 2 DG H4' H 1 4.333 0.002 . . . . . . A 2 DG H4' . 30485 1 11 . 1 1 2 2 DG H5' H 1 4.029 0.001 . . . . . . A 2 DG H5' . 30485 1 12 . 1 1 2 2 DG H5'' H 1 3.961 0.001 . . . . . . A 2 DG H5'' . 30485 1 13 . 1 1 2 2 DG H8 H 1 7.971 0.002 . . . . . . A 2 DG H8 . 30485 1 14 . 1 1 3 3 DG H1' H 1 5.740 0.001 . . . . . . A 3 DG H1' . 30485 1 15 . 1 1 3 3 DG H2' H 1 2.666 0.002 . . . . . . A 3 DG H2' . 30485 1 16 . 1 1 3 3 DG H2'' H 1 2.764 0.001 . . . . . . A 3 DG H2'' . 30485 1 17 . 1 1 3 3 DG H3' H 1 5.013 0.003 . . . . . . A 3 DG H3' . 30485 1 18 . 1 1 3 3 DG H4' H 1 4.406 0.001 . . . . . . A 3 DG H4' . 30485 1 19 . 1 1 3 3 DG H5' H 1 4.182 0.001 . . . . . . A 3 DG H5' . 30485 1 20 . 1 1 3 3 DG H8 H 1 7.785 0.002 . . . . . . A 3 DG H8 . 30485 1 21 . 1 1 4 4 DG H1' H 1 5.943 0.001 . . . . . . A 4 DG H1' . 30485 1 22 . 1 1 4 4 DG H2' H 1 2.571 0.001 . . . . . . A 4 DG H2' . 30485 1 23 . 1 1 4 4 DG H2'' H 1 2.752 0.002 . . . . . . A 4 DG H2'' . 30485 1 24 . 1 1 4 4 DG H3' H 1 5.004 0.002 . . . . . . A 4 DG H3' . 30485 1 25 . 1 1 4 4 DG H8 H 1 7.768 0.002 . . . . . . A 4 DG H8 . 30485 1 26 . 1 1 5 5 DC H1' H 1 5.708 0.002 . . . . . . A 5 DC H1' . 30485 1 27 . 1 1 5 5 DC H2' H 1 1.875 0.001 . . . . . . A 5 DC H2' . 30485 1 28 . 1 1 5 5 DC H2'' H 1 2.313 0.001 . . . . . . A 5 DC H2'' . 30485 1 29 . 1 1 5 5 DC H3' H 1 4.843 0.001 . . . . . . A 5 DC H3' . 30485 1 30 . 1 1 5 5 DC H4' H 1 4.206 0.002 . . . . . . A 5 DC H4' . 30485 1 31 . 1 1 5 5 DC H5 H 1 5.285 0.000 . . . . . . A 5 DC H5 . 30485 1 32 . 1 1 5 5 DC H5' H 1 4.122 0.000 . . . . . . A 5 DC H5' . 30485 1 33 . 1 1 5 5 DC H5'' H 1 3.984 0.001 . . . . . . A 5 DC H5'' . 30485 1 34 . 1 1 5 5 DC H6 H 1 7.249 0.001 . . . . . . A 5 DC H6 . 30485 1 35 . 1 1 6 6 DG H1' H 1 5.500 0.000 . . . . . . A 6 DG H1' . 30485 1 36 . 1 1 6 6 DG H2' H 1 2.639 0.002 . . . . . . A 6 DG H2' . 30485 1 37 . 1 1 6 6 DG H2'' H 1 2.701 0.001 . . . . . . A 6 DG H2'' . 30485 1 38 . 1 1 6 6 DG H3' H 1 4.967 0.002 . . . . . . A 6 DG H3' . 30485 1 39 . 1 1 6 6 DG H4' H 1 4.305 0.001 . . . . . . A 6 DG H4' . 30485 1 40 . 1 1 6 6 DG H5' H 1 4.147 0.003 . . . . . . A 6 DG H5' . 30485 1 41 . 1 1 6 6 DG H5'' H 1 4.083 0.002 . . . . . . A 6 DG H5'' . 30485 1 42 . 1 1 6 6 DG H8 H 1 7.835 0.001 . . . . . . A 6 DG H8 . 30485 1 43 . 1 1 7 7 DG H1' H 1 5.639 0.000 . . . . . . A 7 DG H1' . 30485 1 44 . 1 1 7 7 DG H2' H 1 2.564 0.001 . . . . . . A 7 DG H2' . 30485 1 45 . 1 1 7 7 DG H2'' H 1 2.699 0.001 . . . . . . A 7 DG H2'' . 30485 1 46 . 1 1 7 7 DG H3' H 1 4.981 0.003 . . . . . . A 7 DG H3' . 30485 1 47 . 1 1 7 7 DG H4' H 1 4.365 0.000 . . . . . . A 7 DG H4' . 30485 1 48 . 1 1 7 7 DG H8 H 1 7.708 0.003 . . . . . . A 7 DG H8 . 30485 1 49 . 1 1 8 8 DG H1' H 1 5.758 0.000 . . . . . . A 8 DG H1' . 30485 1 50 . 1 1 8 8 DG H2' H 1 2.565 0.000 . . . . . . A 8 DG H2' . 30485 1 51 . 1 1 8 8 DG H2'' H 1 2.717 0.002 . . . . . . A 8 DG H2'' . 30485 1 52 . 1 1 8 8 DG H3' H 1 4.973 0.003 . . . . . . A 8 DG H3' . 30485 1 53 . 1 1 8 8 DG H4' H 1 4.376 0.004 . . . . . . A 8 DG H4' . 30485 1 54 . 1 1 8 8 DG H5' H 1 4.150 0.001 . . . . . . A 8 DG H5' . 30485 1 55 . 1 1 8 8 DG H8 H 1 7.694 0.002 . . . . . . A 8 DG H8 . 30485 1 56 . 1 1 9 9 DG H1' H 1 6.153 0.003 . . . . . . A 9 DG H1' . 30485 1 57 . 1 1 9 9 DG H2' H 1 2.196 0.003 . . . . . . A 9 DG H2' . 30485 1 58 . 1 1 9 9 DG H2'' H 1 2.575 0.003 . . . . . . A 9 DG H2'' . 30485 1 59 . 1 1 9 9 DG H3' H 1 4.638 0.001 . . . . . . A 9 DG H3' . 30485 1 60 . 1 1 9 9 DG H4' H 1 4.213 0.002 . . . . . . A 9 DG H4' . 30485 1 61 . 1 1 9 9 DG H5' H 1 4.125 0.001 . . . . . . A 9 DG H5' . 30485 1 62 . 1 1 9 9 DG H8 H 1 7.747 0.001 . . . . . . A 9 DG H8 . 30485 1 63 . 2 2 1 1 DC H1' H 1 6.012 0.003 . . . . . . B 10 DC H1' . 30485 1 64 . 2 2 1 1 DC H2' H 1 2.196 0.003 . . . . . . B 10 DC H2' . 30485 1 65 . 2 2 1 1 DC H2'' H 1 2.575 0.003 . . . . . . B 10 DC H2'' . 30485 1 66 . 2 2 1 1 DC H3' H 1 4.694 0.001 . . . . . . B 10 DC H3' . 30485 1 67 . 2 2 1 1 DC H4' H 1 3.982 0.001 . . . . . . B 10 DC H4' . 30485 1 68 . 2 2 1 1 DC H5 H 1 6.005 0.002 . . . . . . B 10 DC H5 . 30485 1 69 . 2 2 1 1 DC H5' H 1 3.834 0.001 . . . . . . B 10 DC H5' . 30485 1 70 . 2 2 1 1 DC H5'' H 1 3.789 0.001 . . . . . . B 10 DC H5'' . 30485 1 71 . 2 2 1 1 DC H6 H 1 7.838 0.001 . . . . . . B 10 DC H6 . 30485 1 72 . 2 2 2 2 DC H1' H 1 6.033 0.002 . . . . . . B 11 DC H1' . 30485 1 73 . 2 2 2 2 DC H2' H 1 2.265 0.001 . . . . . . B 11 DC H2' . 30485 1 74 . 2 2 2 2 DC H2'' H 1 2.504 0.003 . . . . . . B 11 DC H2'' . 30485 1 75 . 2 2 2 2 DC H3' H 1 4.882 0.001 . . . . . . B 11 DC H3' . 30485 1 76 . 2 2 2 2 DC H4' H 1 4.236 0.001 . . . . . . B 11 DC H4' . 30485 1 77 . 2 2 2 2 DC H5 H 1 5.715 0.001 . . . . . . B 11 DC H5 . 30485 1 78 . 2 2 2 2 DC H5' H 1 4.088 0.002 . . . . . . B 11 DC H5' . 30485 1 79 . 2 2 2 2 DC H6 H 1 7.679 0.001 . . . . . . B 11 DC H6 . 30485 1 80 . 2 2 3 3 DC H1' H 1 6.003 0.001 . . . . . . B 12 DC H1' . 30485 1 81 . 2 2 3 3 DC H2' H 1 2.183 0.002 . . . . . . B 12 DC H2' . 30485 1 82 . 2 2 3 3 DC H2'' H 1 2.486 0.003 . . . . . . B 12 DC H2'' . 30485 1 83 . 2 2 3 3 DC H3' H 1 4.872 0.002 . . . . . . B 12 DC H3' . 30485 1 84 . 2 2 3 3 DC H4' H 1 4.216 0.000 . . . . . . B 12 DC H4' . 30485 1 85 . 2 2 3 3 DC H5 H 1 5.666 0.004 . . . . . . B 12 DC H5 . 30485 1 86 . 2 2 3 3 DC H6 H 1 7.555 0.001 . . . . . . B 12 DC H6 . 30485 1 87 . 2 2 4 4 DC H1' H 1 5.580 0.001 . . . . . . B 13 DC H1' . 30485 1 88 . 2 2 4 4 DC H2' H 1 2.091 0.002 . . . . . . B 13 DC H2' . 30485 1 89 . 2 2 4 4 DC H2'' H 1 2.412 0.002 . . . . . . B 13 DC H2'' . 30485 1 90 . 2 2 4 4 DC H3' H 1 4.861 0.002 . . . . . . B 13 DC H3' . 30485 1 91 . 2 2 4 4 DC H4' H 1 4.216 0.000 . . . . . . B 13 DC H4' . 30485 1 92 . 2 2 4 4 DC H5 H 1 5.655 0.000 . . . . . . B 13 DC H5 . 30485 1 93 . 2 2 4 4 DC H5' H 1 4.127 0.003 . . . . . . B 13 DC H5' . 30485 1 94 . 2 2 4 4 DC H5'' H 1 4.119 0.001 . . . . . . B 13 DC H5'' . 30485 1 95 . 2 2 4 4 DC H6 H 1 7.469 0.001 . . . . . . B 13 DC H6 . 30485 1 96 . 2 2 5 5 DG H1' H 1 5.918 0.001 . . . . . . B 14 DG H1' . 30485 1 97 . 2 2 5 5 DG H2' H 1 2.707 0.001 . . . . . . B 14 DG H2' . 30485 1 98 . 2 2 5 5 DG H3' H 1 5.002 0.000 . . . . . . B 14 DG H3' . 30485 1 99 . 2 2 5 5 DG H4' H 1 4.402 0.000 . . . . . . B 14 DG H4' . 30485 1 100 . 2 2 5 5 DG H5' H 1 4.137 0.001 . . . . . . B 14 DG H5' . 30485 1 101 . 2 2 5 5 DG H5'' H 1 4.072 0.001 . . . . . . B 14 DG H5'' . 30485 1 102 . 2 2 5 5 DG H8 H 1 7.932 0.001 . . . . . . B 14 DG H8 . 30485 1 103 . 2 2 6 6 DC H1' H 1 5.963 0.002 . . . . . . B 15 DC H1' . 30485 1 104 . 2 2 6 6 DC H2' H 1 2.166 0.003 . . . . . . B 15 DC H2' . 30485 1 105 . 2 2 6 6 DC H2'' H 1 2.502 0.001 . . . . . . B 15 DC H2'' . 30485 1 106 . 2 2 6 6 DC H3' H 1 4.793 0.001 . . . . . . B 15 DC H3' . 30485 1 107 . 2 2 6 6 DC H4' H 1 4.272 0.003 . . . . . . B 15 DC H4' . 30485 1 108 . 2 2 6 6 DC H5 H 1 5.383 0.000 . . . . . . B 15 DC H5 . 30485 1 109 . 2 2 6 6 DC H5' H 1 4.164 0.000 . . . . . . B 15 DC H5' . 30485 1 110 . 2 2 6 6 DC H5'' H 1 4.167 0.000 . . . . . . B 15 DC H5'' . 30485 1 111 . 2 2 6 6 DC H6 H 1 7.395 0.001 . . . . . . B 15 DC H6 . 30485 1 112 . 2 2 7 7 DC H1' H 1 5.902 0.004 . . . . . . B 16 DC H1' . 30485 1 113 . 2 2 7 7 DC H2' H 1 2.064 0.002 . . . . . . B 16 DC H2' . 30485 1 114 . 2 2 7 7 DC H2'' H 1 2.387 0.001 . . . . . . B 16 DC H2'' . 30485 1 115 . 2 2 7 7 DC H3' H 1 4.810 0.002 . . . . . . B 16 DC H3' . 30485 1 116 . 2 2 7 7 DC H4' H 1 4.160 0.001 . . . . . . B 16 DC H4' . 30485 1 117 . 2 2 7 7 DC H5 H 1 5.633 0.001 . . . . . . B 16 DC H5 . 30485 1 118 . 2 2 7 7 DC H5' H 1 4.081 0.002 . . . . . . B 16 DC H5' . 30485 1 119 . 2 2 7 7 DC H5'' H 1 4.018 0.002 . . . . . . B 16 DC H5'' . 30485 1 120 . 2 2 7 7 DC H6 H 1 7.529 0.002 . . . . . . B 16 DC H6 . 30485 1 121 . 2 2 8 8 DC H1' H 1 5.869 0.001 . . . . . . B 17 DC H1' . 30485 1 122 . 2 2 8 8 DC H2' H 1 2.072 0.003 . . . . . . B 17 DC H2' . 30485 1 123 . 2 2 8 8 DC H2'' H 1 2.335 0.001 . . . . . . B 17 DC H2'' . 30485 1 124 . 2 2 8 8 DC H3' H 1 4.807 0.002 . . . . . . B 17 DC H3' . 30485 1 125 . 2 2 8 8 DC H5 H 1 5.755 0.000 . . . . . . B 17 DC H5 . 30485 1 126 . 2 2 8 8 DC H6 H 1 7.527 0.001 . . . . . . B 17 DC H6 . 30485 1 127 . 2 2 9 9 DA H1' H 1 6.362 0.001 . . . . . . B 18 DA H1' . 30485 1 128 . 2 2 9 9 DA H2' H 1 2.508 0.001 . . . . . . B 18 DA H2' . 30485 1 129 . 2 2 9 9 DA H2'' H 1 2.698 0.001 . . . . . . B 18 DA H2'' . 30485 1 130 . 2 2 9 9 DA H3' H 1 4.709 0.002 . . . . . . B 18 DA H3' . 30485 1 131 . 2 2 9 9 DA H4' H 1 4.207 0.001 . . . . . . B 18 DA H4' . 30485 1 132 . 2 2 9 9 DA H5'' H 1 4.101 0.001 . . . . . . B 18 DA H5'' . 30485 1 133 . 2 2 9 9 DA H8 H 1 8.292 0.001 . . . . . . B 18 DA H8 . 30485 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 30485 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H 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 ; tocsy peaks, combined XEASY peak list. Tolbert BS, et al. 2101 J Biomol NMR 47 205-219 ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 1 5.873 2.184 1 U 1.5e+007 0 e 0 1 2 2 5.873 1.734 1 U 3.76e+006 0 e 0 1 3 3 5.873 4.601 1 U 2.21e+006 0 e 0 1 4 4 5.875 4.021 1 U 9.37e+006 0 e 0 1 5 5 5.873 7.343 1 U 6.77e+006 0 e 0 1 6 6 5.873 3.961 1 U 3.32e+006 0 e 0 1 13 7 2.185 5.872 1 U 2.38e+007 0 e 0 2 1 8 2.185 1.734 1 U 5.16e+007 0 e 0 2 3 9 2.185 4.601 1 U 1.28e+007 0 e 0 2 4 10 2.186 3.960 1 U 4.72e+006 0 e 0 2 13 11 2.186 7.971 1 U 5.14e+006 0 e 0 2 15 12 1.734 4.601 1 U 2.52e+007 0 e 0 3 4 13 1.735 4.024 1 U 3.21e+006 0 e 0 3 5 14 1.734 7.343 1 U 3.36e+007 0 e 0 3 6 15 1.735 3.961 1 U 1.34e+006 0 e 0 3 13 16 1.734 7.971 1 U 3.53e+006 0 e 0 3 15 17 4.602 5.873 1 U 2.25e+006 0 e 0 4 1 18 4.601 2.185 1 U 8.94e+006 0 e 0 4 2 19 4.601 1.734 1 U 1.61e+007 0 e 0 4 3 20 4.601 4.022 1 U 1.49e+007 0 e 0 4 5 21 4.601 7.343 1 U 4.7e+006 0 e 0 4 6 22 4.600 7.971 1 U 3.26e+006 0 e 0 4 15 23 4.022 5.871 1 U 8.7e+006 0 e 0 5 1 24 4.024 1.734 1 U 1.66e+006 0 e 0 5 3 25 4.022 4.601 1 U 1.3e+007 0 e 0 5 4 26 4.023 7.343 1 U 1.88e+006 0 e 0 5 6 27 7.345 5.872 1 U 5.7e+006 0 e 0 6 1 28 7.345 1.734 1 U 1.7e+007 0 e 0 6 3 29 7.345 4.601 1 U 3.85e+006 0 e 0 6 4 30 7.342 4.022 1 U 1.47e+006 0 e 0 6 5 31 7.345 1.585 1 U 3.11e+007 0 e 0 6 7 32 1.585 7.343 1 U 3.23e+007 0 e 0 7 6 33 5.582 2.820 1 U 1.55e+007 0 e 0 8 9 34 5.583 2.753 1 U 7.88e+006 0 e 0 8 10 35 5.582 4.964 1 U 4.32e+006 0 e 0 8 11 36 5.583 4.333 1 U 7.18e+006 0 e 0 8 12 37 5.582 7.971 1 U 4.16e+006 0 e 0 8 15 38 5.582 7.787 1 U 5.39e+006 0 e 0 8 22 39 2.821 5.583 1 U 2.33e+007 0 e 0 9 8 40 2.821 4.964 1 U 2.2e+007 0 e 0 9 11 41 2.821 4.333 1 U 3.6e+006 0 e 0 9 12 42 2.821 7.971 1 U 2.02e+007 0 e 0 9 15 43 2.818 7.786 1 U 9.11e+006 0 e 0 9 22 44 2.751 5.583 1 U 1e+007 0 e 0 10 8 45 2.752 4.333 1 U 3.12e+006 0 e 0 10 12 46 2.755 3.960 1 U 2.22e+006 0 e 0 10 13 47 2.754 4.030 1 U 3.12e+006 0 e 0 10 14 48 2.751 7.971 1 U 3.85e+007 0 e 0 10 15 49 4.965 5.583 1 U 3.75e+006 0 e 0 11 8 50 4.964 2.821 1 U 1.48e+007 0 e 0 11 9 51 4.965 4.333 1 U 1.86e+007 0 e 0 11 12 52 4.966 4.030 1 U 1.36e+007 0 e 0 11 14 53 4.965 7.971 1 U 6.13e+006 0 e 0 11 15 54 4.335 5.583 1 U 6.34e+006 0 e 0 12 8 55 4.334 2.819 1 U 2.35e+006 0 e 0 12 9 56 4.329 2.750 1 U 2.27e+006 0 e 0 12 10 57 4.333 4.965 1 U 1.98e+007 0 e 0 12 11 58 4.332 3.961 1 U 1.96e+007 0 e 0 12 13 59 4.335 4.030 1 U 2.16e+007 0 e 0 12 14 60 4.334 7.971 1 U 1.4e+006 0 e 0 12 15 61 3.962 5.873 1 U 3.57e+006 0 e 0 13 1 62 3.960 2.184 1 U 3.27e+006 0 e 0 13 2 63 3.961 4.332 1 U 2.9e+007 0 e 0 13 12 64 3.961 7.971 1 U 1.91e+006 0 e 0 13 15 65 4.029 2.751 1 U 3.56e+006 0 e 0 14 10 66 4.030 4.966 1 U 1.77e+007 0 e 0 14 11 67 4.030 4.335 1 U 3.03e+007 0 e 0 14 12 68 4.029 7.971 1 U 3.48e+006 0 e 0 14 15 69 7.972 2.186 1 U 2.29e+006 0 e 0 15 2 70 7.972 1.733 1 U 1.41e+006 0 e 0 15 3 71 7.973 4.601 1 U 2.02e+006 0 e 0 15 4 72 7.971 2.818 1 U 1.13e+007 0 e 0 15 9 73 7.966 2.752 1 U 2.44e+007 0 e 0 15 10 74 7.971 4.964 1 U 5.09e+006 0 e 0 15 11 75 7.974 4.333 1 U 1.2e+006 0 e 0 15 12 76 7.971 3.959 1 U 1.26e+006 0 e 0 15 13 77 7.973 4.026 1 U 2.17e+006 0 e 0 15 14 78 5.739 2.766 1 U 1.59e+007 0 e 0 16 17 79 5.739 2.665 1 U 7.16e+006 0 e 0 16 18 80 5.739 5.016 1 U 4.88e+006 0 e 0 16 19 81 5.740 4.407 1 U 8.6e+006 0 e 0 16 20 82 5.739 7.770 1 U 7.04e+006 0 e 0 16 28 83 2.765 5.741 1 U 2.51e+007 0 e 0 17 16 84 2.764 2.665 1 U 4.26e+007 0 e 0 17 18 85 2.665 5.740 1 U 1.13e+007 0 e 0 18 16 86 2.663 2.762 1 U 5.45e+007 0 e 0 18 17 87 2.669 5.015 1 U 2.99e+007 0 e 0 18 19 88 2.670 4.406 1 U 4.58e+006 0 e 0 18 20 89 2.664 7.786 1 U 3.51e+007 0 e 0 18 22 90 5.013 5.740 1 U 4.3e+006 0 e 0 19 16 91 5.015 2.669 1 U 1.82e+007 0 e 0 19 18 92 5.009 4.405 1 U 3.73e+007 0 e 0 19 20 93 4.405 5.743 1 U 7.73e+006 0 e 0 20 16 94 4.406 2.665 1 U 2.36e+006 0 e 0 20 18 95 4.405 5.009 1 U 2.99e+007 0 e 0 20 19 96 4.182 7.782 1 U 2.59e+006 0 e 0 21 22 97 7.786 5.583 1 U 4.83e+006 0 e 0 22 8 98 7.786 2.820 1 U 5.44e+006 0 e 0 22 9 99 7.785 2.664 1 U 2.33e+007 0 e 0 22 18 100 7.780 4.408 1 U 1.77e+006 0 e 0 22 20 101 5.943 2.573 1 U 6.15e+006 0 e 0 23 25 102 5.944 7.768 1 U 3.99e+006 0 e 0 23 28 103 5.942 7.248 1 U 4.08e+006 0 e 0 23 37 104 2.751 5.936 1 U 2.56e+007 0 e 0 24 27 105 2.753 7.249 1 U 1.34e+007 0 e 0 24 37 106 2.571 5.942 1 U 9.98e+006 0 e 0 25 23 107 2.571 7.768 1 U 2.95e+007 0 e 0 25 28 108 2.571 5.285 1 U 4.79e+006 0 e 0 25 34 109 2.572 7.249 1 U 6.7e+006 0 e 0 25 37 110 5.004 5.934 1 U 4.73e+006 0 e 0 26 27 111 5.007 7.771 1 U 7.02e+006 0 e 0 26 28 112 5.004 7.250 1 U 1.91e+006 0 e 0 26 37 113 5.933 2.749 1 U 2.44e+007 0 e 0 27 24 114 5.932 5.002 1 U 7.22e+006 0 e 0 27 26 115 7.766 5.943 1 U 4.6e+006 0 e 0 28 23 116 7.765 2.571 1 U 2.03e+007 0 e 0 28 25 117 7.767 5.285 1 U 3.29e+006 0 e 0 28 34 118 7.768 7.248 1 U 1.67e+006 0 e 0 28 37 119 5.707 2.312 1 U 1.46e+007 0 e 0 29 30 120 5.707 1.875 1 U 4.81e+006 0 e 0 29 31 121 5.706 4.842 1 U 3.21e+006 0 e 0 29 32 122 5.708 3.983 1 U 2.33e+006 0 e 0 29 35 123 5.706 4.123 1 U 1.18e+007 0 e 0 29 36 124 5.707 7.248 1 U 3.43e+006 0 e 0 29 37 125 5.713 7.835 1 U 4.6e+006 0 e 0 29 45 126 2.312 5.707 1 U 2.83e+007 0 e 0 30 29 127 2.312 1.875 1 U 4.47e+007 0 e 0 30 31 128 2.312 4.843 1 U 1.49e+007 0 e 0 30 32 129 2.312 5.286 1 U 1.22e+006 0 e 0 30 34 130 2.312 3.982 1 U 4.32e+006 0 e 0 30 35 131 2.316 4.122 1 U 6.32e+006 0 e 0 30 36 132 2.312 7.248 1 U 1.12e+007 0 e 0 30 37 133 2.313 7.834 1 U 1.1e+007 0 e 0 30 45 134 1.875 5.707 1 U 8.19e+006 0 e 0 31 29 135 1.876 2.312 1 U 4.42e+007 0 e 0 31 30 136 1.875 4.843 1 U 2.39e+007 0 e 0 31 32 137 1.876 4.204 1 U 1.23e+006 0 e 0 31 33 138 1.875 5.285 1 U 3.54e+006 0 e 0 31 34 139 1.875 3.983 1 U 1.3e+006 0 e 0 31 35 140 1.874 4.122 1 U 4.69e+006 0 e 0 31 36 141 1.875 7.249 1 U 3.17e+007 0 e 0 31 37 142 1.875 7.834 1 U 8.43e+006 0 e 0 31 45 143 4.843 2.312 1 U 8.85e+006 0 e 0 32 30 144 4.843 1.875 1 U 1.38e+007 0 e 0 32 31 145 4.844 7.249 1 U 5.47e+006 0 e 0 32 37 146 4.842 7.835 1 U 2.41e+006 0 e 0 32 45 147 4.207 7.248 1 U 2.12e+006 0 e 0 33 37 148 5.285 2.571 1 U 2.46e+006 0 e 0 34 25 149 5.285 7.768 1 U 2.78e+006 0 e 0 34 28 150 5.285 1.874 1 U 1.69e+006 0 e 0 34 31 151 5.285 7.248 1 U 2.64e+007 0 e 0 34 37 152 3.982 5.706 1 U 2.9e+006 0 e 0 35 29 153 3.985 2.315 1 U 3.15e+006 0 e 0 35 30 154 3.984 1.873 1 U 1.01e+006 0 e 0 35 31 155 3.986 2.638 1 U 1.46e+006 0 e 0 35 40 156 4.122 5.707 1 U 1.19e+007 0 e 0 36 29 157 4.122 1.875 1 U 2.71e+006 0 e 0 36 31 158 4.122 7.248 1 U 3.79e+006 0 e 0 36 37 159 7.250 5.942 1 U 5.06e+006 0 e 0 37 23 160 7.250 2.753 1 U 1.08e+007 0 e 0 37 24 161 7.251 2.572 1 U 5.01e+006 0 e 0 37 25 162 7.249 5.004 1 U 2.32e+006 0 e 0 37 26 163 7.250 5.707 1 U 4.08e+006 0 e 0 37 29 164 7.250 2.312 1 U 7.04e+006 0 e 0 37 30 165 7.250 1.874 1 U 1.99e+007 0 e 0 37 31 166 7.250 4.843 1 U 6.18e+006 0 e 0 37 32 167 7.252 4.208 1 U 2.09e+006 0 e 0 37 33 168 7.249 5.285 1 U 3.57e+007 0 e 0 37 34 169 7.250 4.122 1 U 3.76e+006 0 e 0 37 36 170 7.249 7.833 1 U 1.49e+006 0 e 0 37 45 171 5.499 2.701 1 U 1.63e+007 0 e 0 38 39 172 5.500 2.639 1 U 7.94e+006 0 e 0 38 40 173 5.500 4.966 1 U 4.39e+006 0 e 0 38 41 174 5.500 4.306 1 U 7.75e+006 0 e 0 38 42 175 5.500 7.834 1 U 4.52e+006 0 e 0 38 45 176 5.500 7.711 1 U 5.36e+006 0 e 0 38 51 177 2.702 5.500 1 U 2.15e+007 0 e 0 39 38 178 2.701 4.306 1 U 3.36e+006 0 e 0 39 42 179 2.701 7.834 1 U 2.12e+007 0 e 0 39 45 180 2.639 5.499 1 U 1.02e+007 0 e 0 40 38 181 2.639 4.965 1 U 2.54e+007 0 e 0 40 41 182 2.640 4.306 1 U 3.44e+006 0 e 0 40 42 183 2.644 4.084 1 U 1.93e+006 0 e 0 40 43 184 2.637 7.835 1 U 3.44e+007 0 e 0 40 45 185 4.967 5.500 1 U 4.38e+006 0 e 0 41 38 186 4.965 2.639 1 U 1.81e+007 0 e 0 41 40 187 4.966 4.306 1 U 1.83e+007 0 e 0 41 42 188 4.970 4.084 1 U 1.8e+007 0 e 0 41 43 189 4.966 7.835 1 U 5.98e+006 0 e 0 41 45 190 4.306 5.500 1 U 6.21e+006 0 e 0 42 38 191 4.306 2.637 1 U 1.99e+006 0 e 0 42 40 192 4.306 4.966 1 U 1.68e+007 0 e 0 42 41 193 4.305 4.081 1 U 2.86e+007 0 e 0 42 43 194 4.302 7.833 1 U 1.36e+006 0 e 0 42 45 195 4.085 2.640 1 U 2.12e+006 0 e 0 43 40 196 4.084 4.970 1 U 2.08e+007 0 e 0 43 41 197 4.081 4.305 1 U 4.03e+007 0 e 0 43 42 198 4.087 7.835 1 U 2.37e+006 0 e 0 43 45 199 4.144 7.836 1 U 2.87e+006 0 e 0 44 45 200 7.837 5.712 1 U 4.28e+006 0 e 0 45 29 201 7.836 2.313 1 U 5.51e+006 0 e 0 45 30 202 7.836 1.875 1 U 4.27e+006 0 e 0 45 31 203 7.835 4.843 1 U 2.88e+006 0 e 0 45 32 204 7.833 7.249 1 U 1.26e+006 0 e 0 45 37 205 7.834 5.499 1 U 3.51e+006 0 e 0 45 38 206 7.833 2.699 1 U 1.35e+007 0 e 0 45 39 207 7.837 2.638 1 U 2.43e+007 0 e 0 45 40 208 7.837 4.965 1 U 5.89e+006 0 e 0 45 41 209 7.835 4.306 1 U 1.35e+006 0 e 0 45 42 210 7.836 4.082 1 U 1.83e+006 0 e 0 45 43 211 7.838 4.150 1 U 2.33e+006 0 e 0 45 44 212 5.639 2.697 1 U 1.8e+007 0 e 0 46 47 213 5.639 2.564 1 U 8.12e+006 0 e 0 46 48 214 5.639 4.982 1 U 4.86e+006 0 e 0 46 49 215 5.640 4.365 1 U 9.17e+006 0 e 0 46 50 216 5.640 7.708 1 U 4.49e+006 0 e 0 46 51 217 2.699 5.639 1 U 2.4e+007 0 e 0 47 46 218 2.699 7.709 1 U 2.57e+007 0 e 0 47 51 219 2.565 5.639 1 U 1.18e+007 0 e 0 48 46 220 4.984 5.639 1 U 4.32e+006 0 e 0 49 46 221 4.980 7.709 1 U 6.68e+006 0 e 0 49 51 222 4.365 5.639 1 U 7.71e+006 0 e 0 50 46 223 7.710 5.499 1 U 4.62e+006 0 e 0 51 38 224 7.703 5.639 1 U 6.4e+006 0 e 0 51 46 225 7.706 2.700 1 U 2.15e+007 0 e 0 51 47 226 7.704 4.977 1 U 9.65e+006 0 e 0 51 49 227 5.758 2.565 1 U 9e+006 0 e 0 52 54 228 5.758 4.970 1 U 4.74e+006 0 e 0 52 55 229 5.759 4.375 1 U 9.18e+006 0 e 0 52 56 230 5.758 7.749 1 U 4.97e+006 0 e 0 52 65 231 2.716 4.374 1 U 4.54e+006 0 e 0 53 56 232 2.720 7.692 1 U 2.11e+007 0 e 0 53 58 233 2.565 5.758 1 U 1.3e+007 0 e 0 54 52 234 2.565 4.977 1 U 4.15e+007 0 e 0 54 55 235 2.565 7.692 1 U 4.99e+007 0 e 0 54 58 236 4.970 5.759 1 U 4.31e+006 0 e 0 55 52 237 4.977 2.565 1 U 3.11e+007 0 e 0 55 54 238 4.974 4.371 1 U 2.7e+007 0 e 0 55 56 239 4.973 7.694 1 U 7.76e+006 0 e 0 55 58 240 4.969 7.747 1 U 2.31e+006 0 e 0 55 65 241 4.380 5.758 1 U 8.23e+006 0 e 0 56 52 242 4.379 2.716 1 U 4.89e+006 0 e 0 56 53 243 4.371 4.974 1 U 2.25e+007 0 e 0 56 55 244 4.379 4.151 1 U 6.2e+007 0 e 0 56 57 245 4.151 4.379 1 U 5.76e+007 0 e 0 57 56 246 4.148 7.692 1 U 3.78e+006 0 e 0 57 58 247 7.698 4.150 1 U 3.51e+006 0 e 0 58 57 248 6.153 2.476 1 U 6.96e+006 0 e 0 59 60 249 6.153 2.359 1 U 2.2e+007 0 e 0 59 61 250 6.153 4.638 1 U 3.29e+006 0 e 0 59 62 251 6.153 4.212 1 U 1e+007 0 e 0 59 63 252 6.152 4.124 1 U 1.61e+006 0 e 0 59 64 253 6.152 7.747 1 U 4.58e+006 0 e 0 59 65 254 2.482 6.152 1 U 1.05e+007 0 e 0 60 59 255 2.479 2.362 1 U 5.33e+007 0 e 0 60 61 256 2.482 4.638 1 U 2.39e+007 0 e 0 60 62 257 2.482 7.747 1 U 3.19e+007 0 e 0 60 65 258 2.358 6.154 1 U 3.59e+007 0 e 0 61 59 259 2.360 2.479 1 U 5.08e+007 0 e 0 61 60 260 2.359 4.639 1 U 1.34e+007 0 e 0 61 62 261 2.355 4.211 1 U 5.57e+006 0 e 0 61 63 262 2.359 7.747 1 U 1.02e+007 0 e 0 61 65 263 4.637 6.153 1 U 3.5e+006 0 e 0 62 59 264 4.638 2.482 1 U 1.46e+007 0 e 0 62 60 265 4.639 2.359 1 U 9.82e+006 0 e 0 62 61 266 4.638 4.213 1 U 1.6e+007 0 e 0 62 63 267 4.639 4.125 1 U 1.12e+007 0 e 0 62 64 268 4.638 7.747 1 U 6.43e+006 0 e 0 62 65 269 4.214 6.154 1 U 8.96e+006 0 e 0 63 59 270 4.217 2.357 1 U 3.48e+006 0 e 0 63 61 271 4.213 4.638 1 U 1.71e+007 0 e 0 63 62 272 4.123 6.153 1 U 1.35e+006 0 e 0 64 59 273 4.125 4.639 1 U 1.45e+007 0 e 0 64 62 274 4.126 7.747 1 U 2.75e+006 0 e 0 64 65 275 7.747 6.153 1 U 4.21e+006 0 e 0 65 59 276 7.747 2.481 1 U 1.91e+007 0 e 0 65 60 277 7.746 2.361 1 U 6.81e+006 0 e 0 65 61 278 7.747 4.639 1 U 5.95e+006 0 e 0 65 62 279 7.745 4.127 1 U 2.08e+006 0 e 0 65 64 280 6.016 2.580 1 U 1.53e+007 0 e 0 66 67 281 6.008 2.186 1 U 1.01e+007 0 e 0 66 68 282 6.014 4.695 1 U 2.37e+006 0 e 0 66 69 283 6.009 3.835 1 U 8.86e+005 0 e 0 66 73 284 2.579 6.016 1 U 2.56e+007 0 e 0 67 66 285 2.575 2.198 1 U 4.23e+007 0 e 0 67 68 286 2.572 4.692 1 U 5.66e+006 0 e 0 67 69 287 2.575 7.838 1 U 6.11e+006 0 e 0 67 74 288 2.197 2.576 1 U 4.69e+007 0 e 0 68 67 289 2.196 4.695 1 U 2.51e+007 0 e 0 68 69 290 2.196 3.788 1 U 1.91e+006 0 e 0 68 72 291 2.197 3.833 1 U 1.67e+006 0 e 0 68 73 292 2.196 7.837 1 U 2.87e+007 0 e 0 68 74 293 2.196 5.715 1 U 7.43e+006 0 e 0 68 80 294 2.195 7.678 1 U 1.07e+007 0 e 0 68 82 295 4.694 6.013 1 U 2.9e+006 0 e 0 69 66 296 4.692 2.572 1 U 4.88e+006 0 e 0 69 67 297 4.695 2.196 1 U 1.5e+007 0 e 0 69 68 298 4.695 3.789 1 U 7.56e+006 0 e 0 69 72 299 4.695 3.834 1 U 5.58e+006 0 e 0 69 73 300 4.694 7.838 1 U 6.8e+006 0 e 0 69 74 301 4.695 5.715 1 U 3.89e+006 0 e 0 69 80 302 4.695 7.679 1 U 4e+006 0 e 0 69 82 303 3.981 7.834 1 U 1.54e+006 0 e 0 70 74 304 6.004 7.837 1 U 3.22e+007 0 e 0 71 74 305 3.788 2.196 1 U 1.57e+006 0 e 0 72 68 306 3.789 4.695 1 U 1.01e+007 0 e 0 72 69 307 3.791 6.008 1 U 1.24e+006 0 e 0 72 71 308 3.790 7.837 1 U 5.49e+006 0 e 0 72 74 309 3.833 6.011 1 U 1.22e+006 0 e 0 73 66 310 3.834 4.695 1 U 6.76e+006 0 e 0 73 69 311 7.839 2.570 1 U 3.16e+006 0 e 0 74 67 312 7.838 2.196 1 U 1.21e+007 0 e 0 74 68 313 7.839 4.694 1 U 4.67e+006 0 e 0 74 69 314 7.838 3.983 1 U 1.24e+006 0 e 0 74 70 315 7.838 6.002 1 U 5.36e+007 0 e 0 74 71 316 7.840 3.791 1 U 2.92e+006 0 e 0 74 72 317 7.838 3.833 1 U 2.49e+006 0 e 0 74 73 318 6.031 2.505 1 U 2.2e+007 0 e 0 75 76 319 6.035 2.265 1 U 6.3e+006 0 e 0 75 77 320 6.033 4.235 1 U 1.23e+007 0 e 0 75 79 321 6.030 7.678 1 U 5.97e+006 0 e 0 75 82 322 2.507 6.034 1 U 3.23e+007 0 e 0 76 75 323 2.508 2.265 1 U 5.34e+007 0 e 0 76 77 324 2.499 4.880 1 U 2.83e+007 0 e 0 76 78 325 2.507 7.678 1 U 1.58e+007 0 e 0 76 82 326 2.266 6.037 1 U 9.4e+006 0 e 0 77 75 327 2.265 2.504 1 U 4.69e+007 0 e 0 77 76 328 2.265 4.882 1 U 3.01e+007 0 e 0 77 78 329 2.265 4.236 1 U 3.86e+006 0 e 0 77 79 330 2.268 4.088 1 U 2.99e+006 0 e 0 77 81 331 2.265 7.679 1 U 4.34e+007 0 e 0 77 82 332 2.265 5.670 1 U 5.83e+006 0 e 0 77 88 333 2.267 7.556 1 U 5.94e+006 0 e 0 77 89 334 4.881 6.033 1 U 4.2e+006 0 e 0 78 75 335 4.880 2.499 1 U 1.75e+007 0 e 0 78 76 336 4.882 2.265 1 U 1.79e+007 0 e 0 78 77 337 4.883 4.235 1 U 2.14e+007 0 e 0 78 79 338 4.882 7.679 1 U 6.3e+006 0 e 0 78 82 339 4.236 6.033 1 U 1.02e+007 0 e 0 79 75 340 4.237 2.266 1 U 2.23e+006 0 e 0 79 77 341 4.235 4.883 1 U 2.26e+007 0 e 0 79 78 342 4.236 7.680 1 U 1.92e+006 0 e 0 79 82 343 5.713 2.199 1 U 2.96e+006 0 e 0 80 68 344 5.715 4.695 1 U 2.37e+006 0 e 0 80 69 345 5.716 7.678 1 U 3.39e+007 0 e 0 80 82 346 4.091 2.264 1 U 3.02e+006 0 e 0 81 77 347 4.087 7.679 1 U 4.43e+006 0 e 0 81 82 348 7.679 2.196 1 U 5.98e+006 0 e 0 82 68 349 7.679 4.694 1 U 3.09e+006 0 e 0 82 69 350 7.678 6.032 1 U 5.17e+006 0 e 0 82 75 351 7.680 2.506 1 U 1.05e+007 0 e 0 82 76 352 7.680 2.265 1 U 2.93e+007 0 e 0 82 77 353 7.681 4.882 1 U 7.76e+006 0 e 0 82 78 354 7.681 4.235 1 U 2.39e+006 0 e 0 82 79 355 7.680 5.715 1 U 4.68e+007 0 e 0 82 80 356 7.683 4.088 1 U 3.7e+006 0 e 0 82 81 357 7.677 5.666 1 U 2.24e+006 0 e 0 82 88 358 6.003 7.469 1 U 2.68e+006 0 e 0 83 98 359 2.491 2.178 1 U 7.28e+007 0 e 0 84 85 360 2.485 7.469 1 U 1.16e+007 0 e 0 84 98 361 2.185 4.872 1 U 2.73e+007 0 e 0 85 86 362 2.184 5.662 1 U 6.89e+006 0 e 0 85 88 363 2.183 7.555 1 U 3.99e+007 0 e 0 85 89 364 2.184 4.121 1 U 3.7e+006 0 e 0 85 96 365 2.185 7.469 1 U 5.44e+006 0 e 0 85 98 366 4.871 6.004 1 U 4.79e+006 0 e 0 86 83 367 4.872 2.185 1 U 1.89e+007 0 e 0 86 85 368 4.869 4.216 1 U 2.44e+007 0 e 0 86 87 369 4.873 5.663 1 U 3.33e+006 0 e 0 86 88 370 4.872 7.555 1 U 8.85e+006 0 e 0 86 89 371 4.216 6.005 1 U 9.09e+006 0 e 0 87 83 372 4.216 2.179 1 U 3.59e+006 0 e 0 87 85 373 4.216 4.869 1 U 2.44e+007 0 e 0 87 86 374 4.217 7.555 1 U 2.14e+006 0 e 0 87 89 375 5.661 4.874 1 U 3e+006 0 e 0 88 86 376 5.670 7.555 1 U 3.05e+007 0 e 0 88 89 377 7.556 6.033 1 U 3.67e+006 0 e 0 89 75 378 7.557 2.266 1 U 3.38e+006 0 e 0 89 77 379 7.556 6.002 1 U 4.8e+006 0 e 0 89 83 380 7.553 2.181 1 U 2.9e+007 0 e 0 89 85 381 7.555 4.874 1 U 8.44e+006 0 e 0 89 86 382 7.556 5.670 1 U 4.1e+007 0 e 0 89 88 383 5.580 2.413 1 U 1.92e+007 0 e 0 90 91 384 5.580 2.092 1 U 5.58e+006 0 e 0 90 92 385 5.582 4.862 1 U 4.14e+006 0 e 0 90 93 386 5.577 7.469 1 U 4.1e+006 0 e 0 90 98 387 5.581 4.073 1 U 2.87e+006 0 e 0 90 103 388 5.580 7.931 1 U 3.95e+006 0 e 0 90 105 389 2.413 5.580 1 U 3.12e+007 0 e 0 91 90 390 2.412 2.088 1 U 5.51e+007 0 e 0 91 92 391 2.413 4.861 1 U 1.88e+007 0 e 0 91 93 392 2.412 7.469 1 U 1.48e+007 0 e 0 91 98 393 2.407 4.075 1 U 5.03e+006 0 e 0 91 103 394 2.413 7.932 1 U 1.15e+007 0 e 0 91 105 395 2.094 5.579 1 U 8.22e+006 0 e 0 92 90 396 2.090 2.411 1 U 5.47e+007 0 e 0 92 91 397 2.092 4.861 1 U 2.67e+007 0 e 0 92 93 398 2.090 5.655 1 U 5.11e+006 0 e 0 92 95 399 2.091 7.469 1 U 4.25e+007 0 e 0 92 98 400 2.092 7.931 1 U 7.47e+006 0 e 0 92 105 401 4.862 5.580 1 U 3.38e+006 0 e 0 93 90 402 4.861 2.413 1 U 1.04e+007 0 e 0 93 91 403 4.861 2.092 1 U 1.4e+007 0 e 0 93 92 404 4.857 4.125 1 U 4.93e+007 0 e 0 93 97 405 4.864 7.469 1 U 7.62e+006 0 e 0 93 98 406 4.861 7.931 1 U 2.59e+006 0 e 0 93 105 407 4.216 7.468 1 U 5.81e+005 0 e 0 94 98 408 5.655 2.088 1 U 2.43e+006 0 e 0 95 92 409 4.119 2.185 1 U 4.62e+006 0 e 0 96 85 410 4.118 7.469 1 U 4.07e+006 0 e 0 96 98 411 4.125 4.857 1 U 4.56e+007 0 e 0 97 93 412 7.469 6.003 1 U 3.53e+006 0 e 0 98 83 413 7.470 2.483 1 U 8.75e+006 0 e 0 98 84 414 7.468 2.185 1 U 3.92e+006 0 e 0 98 85 415 7.470 5.579 1 U 4.44e+006 0 e 0 98 90 416 7.470 2.412 1 U 1.03e+007 0 e 0 98 91 417 7.469 2.091 1 U 2.82e+007 0 e 0 98 92 418 7.470 4.863 1 U 8.68e+006 0 e 0 98 93 419 7.473 4.216 1 U 8.26e+005 0 e 0 98 94 420 7.470 4.132 1 U 3.45e+006 0 e 0 98 97 421 7.470 7.931 1 U 1.62e+006 0 e 0 98 105 422 5.916 2.705 1 U 8.79e+006 0 e 0 99 100 423 5.918 4.402 1 U 7.87e+006 0 e 0 99 102 424 5.918 7.931 1 U 4.38e+006 0 e 0 99 105 425 5.920 7.396 1 U 6.01e+006 0 e 0 99 114 426 2.708 5.918 1 U 1.28e+007 0 e 0 100 99 427 5.003 7.932 1 U 6.15e+006 0 e 0 101 105 428 5.002 7.396 1 U 1.88e+006 0 e 0 101 114 429 4.402 5.919 1 U 6.98e+006 0 e 0 102 99 430 4.401 4.071 1 U 2.47e+007 0 e 0 102 103 431 4.401 7.932 1 U 1.49e+006 0 e 0 102 105 432 4.072 5.580 1 U 2.45e+006 0 e 0 103 90 433 4.071 4.401 1 U 3.36e+007 0 e 0 103 102 434 4.071 7.931 1 U 1.93e+006 0 e 0 103 105 435 4.138 7.932 1 U 2.94e+006 0 e 0 104 105 436 7.932 2.414 1 U 5.18e+006 0 e 0 105 91 437 7.932 2.091 1 U 3.14e+006 0 e 0 105 92 438 7.933 4.862 1 U 2.64e+006 0 e 0 105 93 439 7.931 7.470 1 U 1.23e+006 0 e 0 105 98 440 7.930 5.918 1 U 3.75e+006 0 e 0 105 99 441 7.932 5.002 1 U 5.84e+006 0 e 0 105 101 442 7.931 4.402 1 U 1.25e+006 0 e 0 105 102 443 7.932 4.073 1 U 1.37e+006 0 e 0 105 103 444 7.931 4.136 1 U 2.31e+006 0 e 0 105 104 445 7.932 5.383 1 U 3.63e+006 0 e 0 105 111 446 7.933 7.396 1 U 1.84e+006 0 e 0 105 114 447 5.965 2.502 1 U 1.61e+007 0 e 0 106 107 448 5.967 4.792 1 U 1.01e+007 0 e 0 106 109 449 5.965 7.533 1 U 2.55e+006 0 e 0 106 123 450 2.503 5.962 1 U 2.68e+007 0 e 0 107 106 451 2.503 7.396 1 U 1.03e+007 0 e 0 107 114 452 2.166 5.962 1 U 9.15e+006 0 e 0 108 106 453 2.161 4.792 1 U 3e+007 0 e 0 108 109 454 2.167 4.271 1 U 1.3e+006 0 e 0 108 110 455 2.168 5.383 1 U 3.57e+006 0 e 0 108 111 456 2.167 7.396 1 U 3e+007 0 e 0 108 114 457 2.166 5.635 1 U 5.74e+006 0 e 0 108 120 458 4.793 5.962 1 U 3.34e+006 0 e 0 109 106 459 4.792 2.161 1 U 1.19e+007 0 e 0 109 108 460 4.793 4.270 1 U 6.59e+006 0 e 0 109 110 461 4.794 4.164 1 U 1.72e+007 0 e 0 109 113 462 4.792 7.396 1 U 6.6e+006 0 e 0 109 114 463 4.792 5.633 1 U 3.22e+006 0 e 0 109 120 464 4.277 2.169 1 U 8.3e+005 0 e 0 110 108 465 4.270 4.793 1 U -5.94e+006 0 e 0 110 109 466 4.274 7.396 1 U 2.54e+006 0 e 0 110 114 467 5.383 7.931 1 U 3.58e+006 0 e 0 111 105 468 5.383 2.166 1 U 1.71e+006 0 e 0 111 108 469 5.383 7.396 1 U 2.88e+007 0 e 0 111 114 470 4.167 7.396 1 U 4.07e+006 0 e 0 112 114 471 4.167 7.396 1 U 4.07e+006 0 e 0 112 114 472 4.165 5.962 1 U 4.76e+006 0 e 0 113 106 473 4.164 4.794 1 U 4.46e+006 0 e 0 113 109 474 7.395 5.918 1 U 6.51e+006 0 e 0 114 99 475 7.395 5.002 1 U 2.34e+006 0 e 0 114 101 476 7.396 7.933 1 U 2.08e+006 0 e 0 114 105 477 7.394 5.962 1 U 3.93e+006 0 e 0 114 106 478 7.394 2.501 1 U 6.17e+006 0 e 0 114 107 479 7.395 2.166 1 U 1.84e+007 0 e 0 114 108 480 7.395 4.270 1 U 2.29e+006 0 e 0 114 110 481 7.395 5.383 1 U 3.8e+007 0 e 0 114 111 482 7.395 4.167 1 U 3.51e+006 0 e 0 114 112 483 7.395 5.632 1 U 3.42e+006 0 e 0 114 120 484 5.904 2.387 1 U 1.72e+007 0 e 0 115 116 485 5.892 7.529 1 U 6.53e+006 0 e 0 115 123 486 2.388 5.904 1 U 3.33e+007 0 e 0 116 115 487 2.388 2.067 1 U 5.14e+007 0 e 0 116 117 488 2.387 4.017 1 U 8.54e+006 0 e 0 116 121 489 2.386 7.529 1 U 1.7e+007 0 e 0 116 123 490 2.063 5.904 1 U 1.09e+007 0 e 0 117 115 491 2.063 5.633 1 U 3.58e+006 0 e 0 117 120 492 4.813 4.017 1 U 2.43e+007 0 e 0 118 121 493 4.809 4.080 1 U 2.52e+007 0 e 0 118 122 494 4.162 7.531 1 U 2.77e+006 0 e 0 119 123 495 5.633 7.395 1 U 2.52e+006 0 e 0 120 114 496 5.634 7.532 1 U 2.77e+007 0 e 0 120 123 497 4.017 5.904 1 U 3e+006 0 e 0 121 115 498 4.019 2.386 1 U 5.81e+006 0 e 0 121 116 499 4.017 4.813 1 U 2.23e+007 0 e 0 121 118 500 4.019 7.526 1 U 4.61e+006 0 e 0 121 123 501 4.019 2.068 1 U 4.29e+006 0 e 0 121 126 502 4.080 4.809 1 U 2.37e+007 0 e 0 122 118 503 4.084 7.528 1 U 5.98e+006 0 e 0 122 123 504 7.530 5.962 1 U 3.2e+006 0 e 0 123 106 505 7.529 5.904 1 U 6.36e+006 0 e 0 123 115 506 7.528 2.386 1 U 1.14e+007 0 e 0 123 116 507 7.528 4.807 1 U 1.71e+007 0 e 0 123 118 508 7.531 4.159 1 U 2.74e+006 0 e 0 123 119 509 7.530 5.633 1 U 4.24e+007 0 e 0 123 120 510 7.527 4.017 1 U 5.04e+006 0 e 0 123 121 511 7.529 4.080 1 U 5.05e+006 0 e 0 123 122 512 5.870 2.336 1 U 2.11e+007 0 e 0 124 125 513 5.870 8.292 1 U 2.2e+006 0 e 0 124 136 514 2.335 5.869 1 U 3.61e+007 0 e 0 125 124 515 2.336 2.076 1 U 5.15e+007 0 e 0 125 126 516 2.336 7.525 1 U 1.47e+007 0 e 0 125 129 517 2.335 8.291 1 U 5.85e+006 0 e 0 125 136 518 2.070 4.017 1 U 6.4e+006 0 e 0 126 121 519 2.075 5.868 1 U 1.07e+007 0 e 0 126 124 520 2.075 2.333 1 U 5.23e+007 0 e 0 126 125 521 2.071 4.809 1 U 2.95e+007 0 e 0 126 127 522 2.070 5.755 1 U 8.93e+006 0 e 0 126 128 523 2.070 7.527 1 U 7.64e+007 0 e 0 126 129 524 2.075 8.291 1 U 4.19e+006 0 e 0 126 136 525 4.809 2.071 1 U 2.16e+007 0 e 0 127 126 526 4.804 7.527 1 U 1.86e+007 0 e 0 127 129 527 5.755 2.068 1 U 3.87e+006 0 e 0 128 126 528 5.755 7.525 1 U 3.32e+007 0 e 0 128 129 529 7.527 5.868 1 U 5.07e+006 0 e 0 129 124 530 7.526 2.334 1 U 9.49e+006 0 e 0 129 125 531 7.528 2.069 1 U 5.01e+007 0 e 0 129 126 532 7.526 5.755 1 U 5.04e+007 0 e 0 129 128 533 7.527 8.294 1 U 9.6e+005 0 e 0 129 136 534 6.363 2.507 1 U 1.83e+007 0 e 0 130 132 535 6.363 4.710 1 U 2.19e+006 0 e 0 130 133 536 6.363 4.207 1 U 7.3e+006 0 e 0 130 134 537 6.363 8.291 1 U 5.82e+006 0 e 0 130 136 538 2.697 6.361 1 U 7.59e+006 0 e 0 131 130 539 2.696 2.508 1 U 3.99e+007 0 e 0 131 132 540 2.700 4.710 1 U 2.02e+007 0 e 0 131 133 541 2.700 4.208 1 U 3.48e+006 0 e 0 131 134 542 2.701 8.291 1 U 3.15e+007 0 e 0 131 136 543 2.506 6.362 1 U 3.34e+007 0 e 0 132 130 544 2.509 2.694 1 U 4.37e+007 0 e 0 132 131 545 2.508 4.705 1 U 5.52e+006 0 e 0 132 133 546 2.507 8.291 1 U 7.57e+006 0 e 0 132 136 547 4.711 6.361 1 U 2.5e+006 0 e 0 133 130 548 4.710 2.700 1 U 1.39e+007 0 e 0 133 131 549 4.705 2.508 1 U 5.19e+006 0 e 0 133 132 550 4.711 4.207 1 U 1.26e+007 0 e 0 133 134 551 4.711 8.291 1 U 7.81e+006 0 e 0 133 136 552 4.206 6.362 1 U 6.97e+006 0 e 0 134 130 553 4.207 4.711 1 U 9.19e+006 0 e 0 134 133 554 4.207 8.292 1 U 9.57e+005 0 e 0 134 136 555 4.103 6.362 1 U 1.7e+006 0 e 0 135 130 556 4.100 8.291 1 U 2.88e+006 0 e 0 135 136 557 8.292 5.869 1 U 1.91e+006 0 e 0 136 124 558 8.293 2.337 1 U 3.28e+006 0 e 0 136 125 559 8.292 2.074 1 U 2.1e+006 0 e 0 136 126 560 8.294 7.527 1 U 1.23e+006 0 e 0 136 129 561 8.292 6.362 1 U 5.38e+006 0 e 0 136 130 562 8.292 2.699 1 U 1.52e+007 0 e 0 136 131 563 8.291 2.508 1 U 3.72e+006 0 e 0 136 132 564 8.292 4.710 1 U 5.86e+006 0 e 0 136 133 565 8.291 4.207 1 U 1.15e+006 0 e 0 136 134 ; 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 . . 30485 1 2 . . H 1 H . . 8064.516 Hz . . . 4.705 . . 30485 1 stop_ save_