data_30484 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30484 _Entry.Title ; NMR structure for Sp1 transcription factor duplex 5'-d(GGGGCGGGA) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-25 _Entry.Accession_date 2018-06-25 _Entry.Last_release_date 2018-06-29 _Entry.Original_release_date 2018-06-29 _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' 30484 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. . . 30484 2 M. Hennig M. . . . 30484 3 D. Arya D. P. . . 30484 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30484 'Sp1 Consensus Sequence' . 30484 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30484 spectral_peak_list 1 30484 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 138 30484 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 . 30484 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DVT . 30484 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30484 _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. . . 30484 1 2 M. Hennig M. . . . 30484 1 3 D. Arya D. P. . . 30484 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30484 _Assembly.ID 1 _Assembly.Name "Sp1 transcription factor duplex 5'-d(GGGGCGGGA)" _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 . . . . . . 30484 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30484 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30484 _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 ; GGGGCGGGA ; _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 2861.872 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details '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 . DG . 30484 1 2 . DG . 30484 1 3 . DG . 30484 1 4 . DG . 30484 1 5 . DC . 30484 1 6 . DG . 30484 1 7 . DG . 30484 1 8 . DG . 30484 1 9 . DA . 30484 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 . DG 1 1 30484 1 . DG 2 2 30484 1 . DG 3 3 30484 1 . DG 4 4 30484 1 . DC 5 5 30484 1 . DG 6 6 30484 1 . DG 7 7 30484 1 . DG 8 8 30484 1 . DA 9 9 30484 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30484 _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 ; TCCCGCCCC ; _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 2612.714 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details '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 . DT . 30484 2 2 . DC . 30484 2 3 . DC . 30484 2 4 . DC . 30484 2 5 . DG . 30484 2 6 . DC . 30484 2 7 . DC . 30484 2 8 . DC . 30484 2 9 . DC . 30484 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 30484 2 . DC 2 2 30484 2 . DC 3 3 30484 2 . DC 4 4 30484 2 . DG 5 5 30484 2 . DC 6 6 30484 2 . DC 7 7 30484 2 . DC 8 8 30484 2 . DC 9 9 30484 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 30484 _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 . . . . . . . . . . . . . 30484 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30484 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 30484 _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' . . . . . . . . . . . . . . . . 30484 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30484 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30484 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM DNA, 25 mM NaCl, 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 . . 1.0 . . mM . . . . 30484 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 1.0 . . mM . . . . 30484 1 3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 30484 1 4 'Na Phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 30484 1 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30484 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30484 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '810 uM DNA, 25 mM NaCl, 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 . . 810 . . uM . . . . 30484 2 2 entity_2 'natural abundance' . . 2 $entity_2 . . 810 . . uM . . . . 30484 2 3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 30484 2 4 'Na Phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 30484 2 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30484 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 30484 _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 30484 1 pH 7.0 . pH 30484 1 pressure 1 . atm 30484 1 temperature 298 . K 30484 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30484 _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' . . 30484 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30484 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30484 _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' . . 30484 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30484 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30484 _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 . . 30484 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30484 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30484 _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' . . 30484 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30484 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30484 _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 . . 30484 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30484 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30484 _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' . . 30484 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30484 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 30484 _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 30484 _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 30484 _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 . . . 30484 1 2 NMR_spectrometer_2 Bruker AvanceIII . 850 . . . 30484 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 30484 _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 . . . . . . . . . . . . . . . . 30484 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30484 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30484 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30484 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30484 1 6 '2D ECOSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30484 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 30484 _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 . . . . . 30484 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 30484 _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' . . . 30484 1 2 '2D 1H-1H TOCSY' . . . 30484 1 3 '2D 1H-13C HSQC' . . . 30484 1 4 '2D 1H-1H NOESY' . . . 30484 1 5 '2D 1H-1H NOESY' . . . 30484 1 6 '2D ECOSY' . . . 30484 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 DG H1' H 1 5.673 0.001 . 1 . . . . A 1 DG H1' . 30484 1 2 . 1 1 1 1 DG H2' H 1 2.475 0.001 . . . . . . A 1 DG H2' . 30484 1 3 . 1 1 1 1 DG H2'' H 1 2.632 0.002 . . . . . . A 1 DG H2'' . 30484 1 4 . 1 1 1 1 DG H3' H 1 4.812 0.000 . 1 . . . . A 1 DG H3' . 30484 1 5 . 1 1 1 1 DG H4' H 1 4.314 0.001 . 1 . . . . A 1 DG H4' . 30484 1 6 . 1 1 1 1 DG H5'' H 1 3.669 0.001 . . . . . . A 1 DG H5'' . 30484 1 7 . 1 1 1 1 DG H8 H 1 7.856 0.000 . 1 . . . . A 1 DG H8 . 30484 1 8 . 1 1 2 2 DG H1' H 1 5.668 0.002 . 1 . . . . A 2 DG H1' . 30484 1 9 . 1 1 2 2 DG H2' H 1 2.698 0.001 . . . . . . A 2 DG H2' . 30484 1 10 . 1 1 2 2 DG H2'' H 1 2.784 0.000 . . . . . . A 2 DG H2'' . 30484 1 11 . 1 1 2 2 DG H3' H 1 5.001 0.002 . 1 . . . . A 2 DG H3' . 30484 1 12 . 1 1 2 2 DG H4' H 1 4.377 0.002 . 1 . . . . A 2 DG H4' . 30484 1 13 . 1 1 2 2 DG H5' H 1 4.138 0.000 . . . . . . A 2 DG H5' . 30484 1 14 . 1 1 2 2 DG H5'' H 1 3.991 0.000 . . . . . . A 2 DG H5'' . 30484 1 15 . 1 1 2 2 DG H8 H 1 7.824 0.002 . 1 . . . . A 2 DG H8 . 30484 1 16 . 1 1 3 3 DG H1' H 1 5.792 0.001 . 1 . . . . A 3 DG H1' . 30484 1 17 . 1 1 3 3 DG H2' H 1 2.640 0.000 . . . . . . A 3 DG H2' . 30484 1 18 . 1 1 3 3 DG H2'' H 1 2.785 0.003 . . . . . . A 3 DG H2'' . 30484 1 19 . 1 1 3 3 DG H3' H 1 5.020 0.001 . 1 . . . . A 3 DG H3' . 30484 1 20 . 1 1 3 3 DG H4' H 1 4.420 0.001 . 1 . . . . A 3 DG H4' . 30484 1 21 . 1 1 3 3 DG H5' H 1 4.204 0.002 . . . . . . A 3 DG H5' . 30484 1 22 . 1 1 3 3 DG H8 H 1 7.730 0.002 . 1 . . . . A 3 DG H8 . 30484 1 23 . 1 1 4 4 DG H1' H 1 5.918 0.002 . 1 . . . . A 4 DG H1' . 30484 1 24 . 1 1 4 4 DG H2' H 1 2.554 0.002 . . . . . . A 4 DG H2' . 30484 1 25 . 1 1 4 4 DG H2'' H 1 2.741 0.002 . . . . . . A 4 DG H2'' . 30484 1 26 . 1 1 4 4 DG H3' H 1 4.995 0.002 . 1 . . . . A 4 DG H3' . 30484 1 27 . 1 1 4 4 DG H4' H 1 4.423 0.001 . 1 . . . . A 4 DG H4' . 30484 1 28 . 1 1 4 4 DG H5' H 1 4.218 0.000 . . . . . . A 4 DG H5' . 30484 1 29 . 1 1 4 4 DG H8 H 1 7.725 0.002 . 1 . . . . A 4 DG H8 . 30484 1 30 . 1 1 5 5 DC H1' H 1 5.702 0.002 . 1 . . . . A 5 DC H1' . 30484 1 31 . 1 1 5 5 DC H2' H 1 1.879 0.000 . . . . . . A 5 DC H2' . 30484 1 32 . 1 1 5 5 DC H2'' H 1 2.315 0.002 . . . . . . A 5 DC H2'' . 30484 1 33 . 1 1 5 5 DC H3' H 1 4.846 0.001 . 1 . . . . A 5 DC H3' . 30484 1 34 . 1 1 5 5 DC H5 H 1 5.281 0.001 . 1 . . . . A 5 DC H5 . 30484 1 35 . 1 1 5 5 DC H5'' H 1 4.141 0.001 . . . . . . A 5 DC H5'' . 30484 1 36 . 1 1 5 5 DC H6 H 1 7.249 0.001 . 1 . . . . A 5 DC H6 . 30484 1 37 . 1 1 6 6 DG H1' H 1 5.512 0.001 . 1 . . . . A 6 DG H1' . 30484 1 38 . 1 1 6 6 DG H2' H 1 2.629 0.002 . . . . . . A 6 DG H2' . 30484 1 39 . 1 1 6 6 DG H2'' H 1 2.701 0.002 . . . . . . A 6 DG H2'' . 30484 1 40 . 1 1 6 6 DG H3' H 1 4.966 0.003 . 1 . . . . A 6 DG H3' . 30484 1 41 . 1 1 6 6 DG H4' H 1 4.311 0.002 . 1 . . . . A 6 DG H4' . 30484 1 42 . 1 1 6 6 DG H5' H 1 4.141 0.000 . . . . . . A 6 DG H5' . 30484 1 43 . 1 1 6 6 DG H5'' H 1 4.080 0.002 . . . . . . A 6 DG H5'' . 30484 1 44 . 1 1 6 6 DG H8 H 1 7.828 0.002 . 1 . . . . A 6 DG H8 . 30484 1 45 . 1 1 7 7 DG H1' H 1 5.627 0.001 . 1 . . . . A 7 DG H1' . 30484 1 46 . 1 1 7 7 DG H2' H 1 2.525 0.002 . . . . . . A 7 DG H2' . 30484 1 47 . 1 1 7 7 DG H2'' H 1 2.661 0.002 . . . . . . A 7 DG H2'' . 30484 1 48 . 1 1 7 7 DG H3' H 1 4.978 0.002 . 1 . . . . A 7 DG H3' . 30484 1 49 . 1 1 7 7 DG H4' H 1 4.342 0.001 . 1 . . . . A 7 DG H4' . 30484 1 50 . 1 1 7 7 DG H5'' H 1 4.124 0.000 . . . . . . A 7 DG H5'' . 30484 1 51 . 1 1 7 7 DG H8 H 1 7.689 0.001 . 1 . . . . A 7 DG H8 . 30484 1 52 . 1 1 8 8 DG H1' H 1 5.672 0.002 . 1 . . . . A 8 DG H1' . 30484 1 53 . 1 1 8 8 DG H2'' H 1 2.635 0.001 . . . . . . A 8 DG H2'' . 30484 1 54 . 1 1 8 8 DG H3' H 1 4.812 0.002 . 1 . . . . A 8 DG H3' . 30484 1 55 . 1 1 8 8 DG H4' H 1 4.343 0.000 . 1 . . . . A 8 DG H4' . 30484 1 56 . 1 1 8 8 DG H5' H 1 4.163 0.002 . . . . . . A 8 DG H5' . 30484 1 57 . 1 1 8 8 DG H5'' H 1 4.067 0.001 . . . . . . A 8 DG H5'' . 30484 1 58 . 1 1 8 8 DG H8 H 1 7.688 0.000 . 1 . . . . A 8 DG H8 . 30484 1 59 . 1 1 9 9 DA H1' H 1 6.359 0.001 . 1 . . . . A 9 DA H1' . 30484 1 60 . 1 1 9 9 DA H2' H 1 2.456 0.003 . . . . . . A 9 DA H2' . 30484 1 61 . 1 1 9 9 DA H2'' H 1 2.631 0.002 . . . . . . A 9 DA H2'' . 30484 1 62 . 1 1 9 9 DA H3' H 1 4.697 0.000 . 1 . . . . A 9 DA H3' . 30484 1 63 . 1 1 9 9 DA H4' H 1 4.247 0.002 . 1 . . . . A 9 DA H4' . 30484 1 64 . 1 1 9 9 DA H5' H 1 4.223 0.000 . . . . . . A 9 DA H5' . 30484 1 65 . 1 1 9 9 DA H5'' H 1 4.136 0.000 . . . . . . A 9 DA H5'' . 30484 1 66 . 1 1 9 9 DA H8 H 1 8.176 0.001 . 1 . . . . A 9 DA H8 . 30484 1 67 . 2 2 1 1 DT H1' H 1 6.151 0.001 . 1 . . . . B 10 DT H1' . 30484 1 68 . 2 2 1 1 DT H2' H 1 2.238 0.001 . . . . . . B 10 DT H2' . 30484 1 69 . 2 2 1 1 DT H2'' H 1 2.578 0.002 . . . . . . B 10 DT H2'' . 30484 1 70 . 2 2 1 1 DT H3' H 1 4.763 0.002 . 1 . . . . B 10 DT H3' . 30484 1 71 . 2 2 1 1 DT H5' H 1 4.171 0.002 . . . . . . B 10 DT H5' . 30484 1 72 . 2 2 1 1 DT H5'' H 1 3.769 0.001 . . . . . . B 10 DT H5'' . 30484 1 73 . 2 2 1 1 DT H6 H 1 7.592 0.001 . 1 . . . . B 10 DT H6 . 30484 1 74 . 2 2 2 2 DC H1' H 1 6.066 0.001 . . . . . . B 11 DC H1' . 30484 1 75 . 2 2 2 2 DC H2' H 1 2.297 0.001 . . . . . . B 11 DC H2' . 30484 1 76 . 2 2 2 2 DC H2'' H 1 2.528 0.001 . . . . . . B 11 DC H2'' . 30484 1 77 . 2 2 2 2 DC H3' H 1 4.876 0.000 . . . . . . B 11 DC H3' . 30484 1 78 . 2 2 2 2 DC H4' H 1 4.258 0.001 . . . . . . B 11 DC H4' . 30484 1 79 . 2 2 2 2 DC H5 H 1 5.870 0.001 . . . . . . B 11 DC H5 . 30484 1 80 . 2 2 2 2 DC H5' H 1 4.207 0.002 . . . . . . B 11 DC H5' . 30484 1 81 . 2 2 2 2 DC H5'' H 1 4.106 0.001 . . . . . . B 11 DC H5'' . 30484 1 82 . 2 2 2 2 DC H6 H 1 7.728 0.002 . . . . . . B 11 DC H6 . 30484 1 83 . 2 2 3 3 DC H1' H 1 5.995 0.000 . . . . . . B 12 DC H1' . 30484 1 84 . 2 2 3 3 DC H2' H 1 2.181 0.001 . . . . . . B 12 DC H2' . 30484 1 85 . 2 2 3 3 DC H2'' H 1 2.481 0.003 . . . . . . B 12 DC H2'' . 30484 1 86 . 2 2 3 3 DC H3' H 1 4.865 0.001 . . . . . . B 12 DC H3' . 30484 1 87 . 2 2 3 3 DC H4' H 1 4.219 0.001 . . . . . . B 12 DC H4' . 30484 1 88 . 2 2 3 3 DC H5 H 1 5.686 0.001 . . . . . . B 12 DC H5 . 30484 1 89 . 2 2 3 3 DC H5' H 1 4.158 0.000 . . . . . . B 12 DC H5' . 30484 1 90 . 2 2 3 3 DC H5'' H 1 4.109 0.002 . . . . . . B 12 DC H5'' . 30484 1 91 . 2 2 3 3 DC H6 H 1 7.572 0.001 . . . . . . B 12 DC H6 . 30484 1 92 . 2 2 4 4 DC H1' H 1 5.591 0.001 . . . . . . B 13 DC H1' . 30484 1 93 . 2 2 4 4 DC H2' H 1 2.081 0.001 . . . . . . B 13 DC H2' . 30484 1 94 . 2 2 4 4 DC H2'' H 1 2.408 0.001 . . . . . . B 13 DC H2'' . 30484 1 95 . 2 2 4 4 DC H3' H 1 4.858 0.001 . . . . . . B 13 DC H3' . 30484 1 96 . 2 2 4 4 DC H5 H 1 5.651 0.001 . . . . . . B 13 DC H5 . 30484 1 97 . 2 2 4 4 DC H5' H 1 4.129 0.002 . . . . . . B 13 DC H5' . 30484 1 98 . 2 2 4 4 DC H5'' H 1 4.114 0.000 . . . . . . B 13 DC H5'' . 30484 1 99 . 2 2 4 4 DC H6 H 1 7.465 0.001 . . . . . . B 13 DC H6 . 30484 1 100 . 2 2 5 5 DG H1' H 1 5.902 0.001 . . . . . . B 14 DG H1' . 30484 1 101 . 2 2 5 5 DG H2' H 1 2.691 0.001 . . . . . . B 14 DG H2' . 30484 1 102 . 2 2 5 5 DG H2'' H 1 2.722 0.002 . . . . . . B 14 DG H2'' . 30484 1 103 . 2 2 5 5 DG H3' H 1 4.992 0.001 . . . . . . B 14 DG H3' . 30484 1 104 . 2 2 5 5 DG H4' H 1 4.386 0.001 . . . . . . B 14 DG H4' . 30484 1 105 . 2 2 5 5 DG H5' H 1 4.128 0.000 . . . . . . B 14 DG H5' . 30484 1 106 . 2 2 5 5 DG H5'' H 1 4.056 0.000 . . . . . . B 14 DG H5'' . 30484 1 107 . 2 2 5 5 DG H8 H 1 7.921 0.001 . . . . . . B 14 DG H8 . 30484 1 108 . 2 2 6 6 DC H1' H 1 5.941 0.002 . . . . . . B 15 DC H1' . 30484 1 109 . 2 2 6 6 DC H2' H 1 2.213 0.003 . . . . . . B 15 DC H2' . 30484 1 110 . 2 2 6 6 DC H2'' H 1 2.497 0.000 . . . . . . B 15 DC H2'' . 30484 1 111 . 2 2 6 6 DC H3' H 1 4.778 0.003 . . . . . . B 15 DC H3' . 30484 1 112 . 2 2 6 6 DC H4' H 1 4.211 0.003 . . . . . . B 15 DC H4' . 30484 1 113 . 2 2 6 6 DC H5 H 1 5.378 0.001 . . . . . . B 15 DC H5 . 30484 1 114 . 2 2 6 6 DC H5' H 1 4.254 0.000 . . . . . . B 15 DC H5' . 30484 1 115 . 2 2 6 6 DC H5'' H 1 4.168 0.000 . . . . . . B 15 DC H5'' . 30484 1 116 . 2 2 6 6 DC H6 H 1 7.396 0.001 . . . . . . B 15 DC H6 . 30484 1 117 . 2 2 7 7 DC H1' H 1 5.903 0.002 . . . . . . B 16 DC H1' . 30484 1 118 . 2 2 7 7 DC H2' H 1 2.239 0.002 . . . . . . B 16 DC H2' . 30484 1 119 . 2 2 7 7 DC H2'' H 1 2.483 0.000 . . . . . . B 16 DC H2'' . 30484 1 120 . 2 2 7 7 DC H3' H 1 4.810 0.002 . . . . . . B 16 DC H3' . 30484 1 121 . 2 2 7 7 DC H5 H 1 5.604 0.001 . . . . . . B 16 DC H5 . 30484 1 122 . 2 2 7 7 DC H6 H 1 7.568 0.001 . . . . . . B 16 DC H6 . 30484 1 123 . 2 2 8 8 DC H1' H 1 6.063 0.000 . . . . . . B 17 DC H1' . 30484 1 124 . 2 2 8 8 DC H2' H 1 2.244 0.001 . . . . . . B 17 DC H2' . 30484 1 125 . 2 2 8 8 DC H2'' H 1 2.488 0.001 . . . . . . B 17 DC H2'' . 30484 1 126 . 2 2 8 8 DC H3' H 1 4.834 0.001 . . . . . . B 17 DC H3' . 30484 1 127 . 2 2 8 8 DC H5 H 1 5.746 0.001 . . . . . . B 17 DC H5 . 30484 1 128 . 2 2 8 8 DC H5' H 1 4.166 0.002 . . . . . . B 17 DC H5' . 30484 1 129 . 2 2 8 8 DC H5'' H 1 4.091 0.002 . . . . . . B 17 DC H5'' . 30484 1 130 . 2 2 8 8 DC H6 H 1 7.644 0.001 . . . . . . B 17 DC H6 . 30484 1 131 . 2 2 9 9 DC H1' H 1 6.285 0.001 . . . . . . B 18 DC H1' . 30484 1 132 . 2 2 9 9 DC H2' H 1 2.300 0.001 . . . . . . B 18 DC H2' . 30484 1 133 . 2 2 9 9 DC H3' H 1 4.573 0.001 . . . . . . B 18 DC H3' . 30484 1 134 . 2 2 9 9 DC H4' H 1 4.067 0.001 . . . . . . B 18 DC H4' . 30484 1 135 . 2 2 9 9 DC H5 H 1 5.893 0.001 . . . . . . B 18 DC H5 . 30484 1 136 . 2 2 9 9 DC H5' H 1 4.158 0.002 . . . . . . B 18 DC H5' . 30484 1 137 . 2 2 9 9 DC H5'' H 1 4.064 0.000 . . . . . . B 18 DC H5'' . 30484 1 138 . 2 2 9 9 DC H6 H 1 7.753 0.001 . . . . . . B 18 DC H6 . 30484 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 30484 _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. 2010 J Biomol NMR 47 205-219. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 1 5.674 2.630 1 U 3.22e+007 0 e 0 1 2 2 5.672 2.476 1 U 1.49e+007 0 e 0 1 3 3 5.675 4.313 1 U 9.91e+006 0 e 0 1 5 4 5.673 7.856 1 U 5.75e+006 0 e 0 1 7 5 2.630 5.672 1 U 5.39e+007 0 e 0 2 1 6 2.632 3.668 1 U 2.53e+006 0 e 0 2 6 7 2.475 5.672 1 U 2.14e+007 0 e 0 3 1 8 2.477 4.314 1 U 3.42e+006 0 e 0 3 5 9 2.474 3.668 1 U 6.24e+006 0 e 0 3 6 10 2.474 7.856 1 U 3.05e+007 0 e 0 3 7 11 2.475 7.820 1 U 4.2e+006 0 e 0 3 15 12 4.812 7.856 1 U 3.84e+006 0 e 0 4 7 13 4.315 5.674 1 U 7.65e+006 0 e 0 5 1 14 4.316 2.477 1 U 2.23e+006 0 e 0 5 3 15 3.670 2.634 1 U 2.94e+006 0 e 0 6 2 16 3.669 2.475 1 U 6.42e+006 0 e 0 6 3 17 3.669 7.856 1 U 5.5e+006 0 e 0 6 7 18 7.856 2.475 1 U 1.43e+007 0 e 0 7 3 19 5.666 5.002 1 U 4.79e+006 0 e 0 8 11 20 5.666 4.374 1 U 8.61e+006 0 e 0 8 12 21 5.671 7.822 1 U 7.21e+006 0 e 0 8 15 22 5.672 7.732 1 U 6.65e+006 0 e 0 8 22 23 2.699 5.665 1 U 1.05e+007 0 e 0 10 8 24 2.698 7.824 1 U 5.36e+007 0 e 0 10 15 25 5.004 5.665 1 U 4.22e+006 0 e 0 11 8 26 4.999 4.378 1 U 2.7e+007 0 e 0 11 12 27 4.376 5.666 1 U 7.69e+006 0 e 0 12 8 28 4.381 4.998 1 U 3.07e+007 0 e 0 12 11 29 4.376 7.821 1 U 1.37e+006 0 e 0 12 15 30 7.829 5.668 1 U 6.99e+006 0 e 0 15 8 31 7.825 2.784 1 U 1.33e+007 0 e 0 15 9 32 7.824 2.697 1 U 3.97e+007 0 e 0 15 10 33 7.822 5.004 1 U 6.07e+006 0 e 0 15 11 34 7.825 4.374 1 U 1.54e+006 0 e 0 15 12 35 7.824 4.138 1 U 2.4e+006 0 e 0 15 14 36 5.796 2.787 1 U 1.6e+007 0 e 0 16 17 37 5.792 2.640 1 U 7.33e+006 0 e 0 16 18 38 5.792 5.021 1 U 3.99e+006 0 e 0 16 19 39 5.793 4.420 1 U 9.14e+006 0 e 0 16 20 40 5.792 4.203 1 U 5.15e+006 0 e 0 16 21 41 5.791 7.729 1 U 8.52e+006 0 e 0 16 29 42 2.787 5.791 1 U 2.43e+007 0 e 0 17 16 43 2.781 4.421 1 U 4.94e+006 0 e 0 17 20 44 2.780 4.206 1 U 4.9e+006 0 e 0 17 21 45 2.785 7.731 1 U 3.53e+007 0 e 0 17 22 46 2.641 5.791 1 U 1.04e+007 0 e 0 18 16 47 2.641 5.021 1 U 2.49e+007 0 e 0 18 19 48 2.640 4.420 1 U 3.34e+006 0 e 0 18 20 49 2.641 7.733 1 U 3.57e+007 0 e 0 18 22 50 5.021 5.792 1 U 3.85e+006 0 e 0 19 16 51 5.021 2.640 1 U 1.53e+007 0 e 0 19 18 52 4.420 5.791 1 U 8.29e+006 0 e 0 20 16 53 4.418 2.640 1 U 2.4e+006 0 e 0 20 18 54 4.419 5.019 1 U 2.03e+007 0 e 0 20 19 55 4.421 7.729 1 U 3.07e+006 0 e 0 20 22 56 4.204 5.791 1 U 7.26e+006 0 e 0 21 16 57 4.205 2.785 1 U 5.84e+006 0 e 0 21 17 58 4.199 5.019 1 U 2.04e+007 0 e 0 21 19 59 4.205 4.423 1 U 8.21e+007 0 e 0 21 20 60 7.728 5.669 1 U 4.8e+006 0 e 0 22 8 61 7.728 5.791 1 U 8.44e+006 0 e 0 22 16 62 7.730 2.787 1 U 2.15e+007 0 e 0 22 17 63 7.729 2.640 1 U 2.18e+007 0 e 0 22 18 64 7.731 5.019 1 U 7.04e+006 0 e 0 22 19 65 5.913 2.737 1 U 2.35e+007 0 e 0 23 24 66 5.920 2.556 1 U 6.47e+006 0 e 0 23 25 67 5.920 4.425 1 U 7.72e+006 0 e 0 23 27 68 5.920 7.248 1 U 4.42e+006 0 e 0 23 37 69 2.741 5.917 1 U 2.88e+007 0 e 0 24 23 70 2.744 7.249 1 U 1.43e+007 0 e 0 24 37 71 2.555 5.920 1 U 9.64e+006 0 e 0 25 23 72 2.555 2.740 1 U 4.28e+007 0 e 0 25 24 73 2.551 4.993 1 U 2.91e+007 0 e 0 25 26 74 2.552 7.726 1 U 4.2e+007 0 e 0 25 29 75 2.555 7.248 1 U 6.22e+006 0 e 0 25 37 76 4.994 7.249 1 U 1.88e+006 0 e 0 26 37 77 4.422 5.920 1 U 7.03e+006 0 e 0 27 23 78 4.218 2.740 1 U 4.28e+006 0 e 0 28 24 79 7.720 5.916 1 U 3.48e+006 0 e 0 29 23 80 7.725 2.741 1 U 8.42e+006 0 e 0 29 24 81 7.725 2.552 1 U 2.29e+007 0 e 0 29 25 82 7.727 4.999 1 U 7.02e+006 0 e 0 29 26 83 7.725 5.280 1 U 3.61e+006 0 e 0 29 34 84 5.702 2.314 1 U 1.7e+007 0 e 0 30 31 85 5.704 1.879 1 U 5.29e+006 0 e 0 30 32 86 5.702 4.846 1 U 3.95e+006 0 e 0 30 33 87 5.699 4.146 1 U 1.41e+007 0 e 0 30 36 88 5.702 7.249 1 U 4.09e+006 0 e 0 30 37 89 2.315 5.702 1 U 2.96e+007 0 e 0 31 30 90 2.315 4.845 1 U 1.52e+007 0 e 0 31 33 91 2.311 4.147 1 U 7.26e+006 0 e 0 31 36 92 2.315 7.249 1 U 1.14e+007 0 e 0 31 37 93 2.316 7.829 1 U 1.01e+007 0 e 0 31 45 94 1.879 5.704 1 U 8.44e+006 0 e 0 32 30 95 1.879 2.316 1 U 4.51e+007 0 e 0 32 31 96 1.879 4.846 1 U 2.51e+007 0 e 0 32 33 97 1.879 5.280 1 U 3.77e+006 0 e 0 32 34 98 1.879 4.145 1 U 4.18e+006 0 e 0 32 36 99 1.879 7.249 1 U 3.34e+007 0 e 0 32 37 100 1.879 7.829 1 U 8.46e+006 0 e 0 32 45 101 4.849 5.701 1 U 3.6e+006 0 e 0 33 30 102 4.847 1.879 1 U 1.5e+007 0 e 0 33 32 103 4.847 7.249 1 U 5.8e+006 0 e 0 33 37 104 5.282 2.555 1 U 2.53e+006 0 e 0 34 25 105 5.281 7.726 1 U 2.91e+006 0 e 0 34 29 106 5.281 1.878 1 U 1.62e+006 0 e 0 34 32 107 5.281 7.248 1 U 2.61e+007 0 e 0 34 37 108 4.139 7.249 1 U 3.33e+006 0 e 0 35 37 109 4.144 5.703 1 U 1.16e+007 0 e 0 36 30 110 4.142 1.879 1 U 2.55e+006 0 e 0 36 32 111 7.250 5.920 1 U 4.9e+006 0 e 0 37 23 112 7.250 2.742 1 U 1.05e+007 0 e 0 37 24 113 7.249 2.557 1 U 4.77e+006 0 e 0 37 25 114 7.250 4.996 1 U 2.28e+006 0 e 0 37 26 115 7.249 7.724 1 U 1.69e+006 0 e 0 37 29 116 7.250 5.703 1 U 4.13e+006 0 e 0 37 30 117 7.250 2.315 1 U 7.19e+006 0 e 0 37 31 118 7.250 1.879 1 U 2.06e+007 0 e 0 37 32 119 7.250 4.846 1 U 6.35e+006 0 e 0 37 33 120 7.250 5.280 1 U 3.65e+007 0 e 0 37 34 121 7.251 4.142 1 U 3.05e+006 0 e 0 37 35 122 7.250 7.829 1 U 1.58e+006 0 e 0 37 45 123 5.511 2.702 1 U 1.34e+007 0 e 0 38 39 124 5.513 2.631 1 U 7.03e+006 0 e 0 38 40 125 5.513 4.968 1 U 4.34e+006 0 e 0 38 41 126 5.512 4.310 1 U 7e+006 0 e 0 38 42 127 5.512 7.829 1 U 3.83e+006 0 e 0 38 45 128 5.513 7.688 1 U 4.65e+006 0 e 0 38 52 129 2.703 5.512 1 U 2.2e+007 0 e 0 39 38 130 2.697 4.970 1 U 2.19e+007 0 e 0 39 41 131 2.702 4.309 1 U 3.53e+006 0 e 0 39 42 132 2.630 5.512 1 U 1.12e+007 0 e 0 40 38 133 2.630 4.963 1 U 4.09e+007 0 e 0 40 41 134 2.628 4.311 1 U 7.82e+006 0 e 0 40 42 135 2.630 7.828 1 U 4.52e+007 0 e 0 40 45 136 4.969 5.511 1 U 4.59e+006 0 e 0 41 38 137 4.964 2.630 1 U 2.73e+007 0 e 0 41 40 138 4.962 4.311 1 U 3.29e+007 0 e 0 41 42 139 4.311 5.512 1 U 5.99e+006 0 e 0 42 38 140 4.314 2.628 1 U 4.44e+006 0 e 0 42 40 141 4.314 4.963 1 U 2.71e+007 0 e 0 42 41 142 4.308 7.829 1 U 1.05e+006 0 e 0 42 45 143 4.081 7.826 1 U 2.54e+006 0 e 0 43 45 144 4.141 7.823 1 U 3.08e+006 0 e 0 44 45 145 7.825 5.705 1 U 1.9e+006 0 e 0 45 30 146 7.830 2.317 1 U 5.48e+006 0 e 0 45 31 147 7.829 1.879 1 U 4.19e+006 0 e 0 45 32 148 7.828 4.845 1 U 3.07e+006 0 e 0 45 33 149 7.829 7.249 1 U 1.39e+006 0 e 0 45 37 150 7.829 5.511 1 U 3.85e+006 0 e 0 45 38 151 7.831 2.630 1 U 2.85e+007 0 e 0 45 40 152 7.830 4.967 1 U 5.84e+006 0 e 0 45 41 153 7.830 4.309 1 U 1.54e+006 0 e 0 45 42 154 7.827 4.078 1 U 1.84e+006 0 e 0 45 43 155 5.628 2.661 1 U 1.5e+007 0 e 0 46 47 156 5.627 2.522 1 U 7.44e+006 0 e 0 46 48 157 5.627 4.978 1 U 4.19e+006 0 e 0 46 49 158 5.627 4.343 1 U 7.71e+006 0 e 0 46 50 159 5.629 7.688 1 U 7.2e+006 0 e 0 46 52 160 2.662 5.627 1 U 2.45e+007 0 e 0 47 46 161 2.663 4.981 1 U 2.9e+007 0 e 0 47 49 162 2.664 4.343 1 U 3.92e+006 0 e 0 47 50 163 2.527 5.626 1 U 1.17e+007 0 e 0 48 46 164 2.527 4.980 1 U 3.01e+007 0 e 0 48 49 165 2.525 4.343 1 U 3.34e+006 0 e 0 48 50 166 2.521 7.688 1 U 4.2e+007 0 e 0 48 59 167 4.975 5.627 1 U 4.13e+006 0 e 0 49 46 168 4.978 4.343 1 U 1.63e+007 0 e 0 49 50 169 4.341 5.628 1 U 7.58e+006 0 e 0 50 46 170 4.340 2.658 1 U 2.53e+006 0 e 0 50 47 171 4.340 2.526 1 U 2.38e+006 0 e 0 50 48 172 4.124 7.688 1 U 4.77e+006 0 e 0 51 52 173 7.687 5.512 1 U 4.93e+006 0 e 0 52 38 174 7.692 2.624 1 U 1.26e+007 0 e 0 52 40 175 7.688 5.627 1 U 8.29e+006 0 e 0 52 46 176 7.689 2.659 1 U 1.73e+007 0 e 0 52 47 177 7.690 2.524 1 U 2.66e+007 0 e 0 52 48 178 7.688 4.974 1 U 9.37e+006 0 e 0 52 49 179 5.673 4.809 1 U 4.21e+006 0 e 0 53 55 180 5.673 4.068 1 U 4.97e+006 0 e 0 53 57 181 5.671 4.165 1 U 9.35e+006 0 e 0 53 58 182 5.676 8.176 1 U 4.12e+006 0 e 0 53 67 183 2.636 4.812 1 U 1.83e+007 0 e 0 54 55 184 4.811 5.671 1 U 3.15e+006 0 e 0 55 53 185 4.812 2.634 1 U 1.27e+007 0 e 0 55 54 186 4.815 4.165 1 U 3.83e+007 0 e 0 55 58 187 4.066 5.671 1 U 5.11e+006 0 e 0 57 53 188 4.160 5.669 1 U 1.05e+007 0 e 0 58 53 189 7.688 4.343 1 U 1.99e+006 0 e 0 59 56 190 7.688 8.176 1 U 1.09e+006 0 e 0 59 67 191 6.359 2.628 1 U 5.82e+006 0 e 0 60 61 192 6.359 2.454 1 U 1.94e+007 0 e 0 60 62 193 6.359 4.697 1 U 2.89e+006 0 e 0 60 63 194 6.360 4.249 1 U 8.43e+006 0 e 0 60 64 195 6.360 8.176 1 U 5.49e+006 0 e 0 60 67 196 2.632 6.358 1 U 1.05e+007 0 e 0 61 60 197 2.633 4.698 1 U 2.59e+007 0 e 0 61 63 198 2.631 8.176 1 U 4.57e+007 0 e 0 61 67 199 2.453 6.359 1 U 3.72e+007 0 e 0 62 60 200 2.454 4.698 1 U 1.29e+007 0 e 0 62 63 201 2.454 4.249 1 U 5.73e+006 0 e 0 62 64 202 2.461 8.176 1 U 1.31e+007 0 e 0 62 67 203 4.697 6.358 1 U 3.07e+006 0 e 0 63 60 204 4.697 2.633 1 U 1.57e+007 0 e 0 63 61 205 4.697 2.456 1 U 8.98e+006 0 e 0 63 62 206 4.697 4.249 1 U 1.49e+007 0 e 0 63 64 207 4.697 4.136 1 U 1.11e+007 0 e 0 63 65 208 4.697 8.176 1 U 7.2e+006 0 e 0 63 67 209 4.247 6.359 1 U 8.24e+006 0 e 0 64 60 210 4.242 4.697 1 U 1.39e+007 0 e 0 64 63 211 4.136 4.698 1 U 1.39e+007 0 e 0 65 63 212 4.136 8.176 1 U 2.39e+006 0 e 0 65 67 213 4.223 8.176 1 U 2.03e+006 0 e 0 66 67 214 8.177 5.674 1 U 4.13e+006 0 e 0 67 53 215 8.177 7.689 1 U 1.41e+006 0 e 0 67 59 216 8.176 6.359 1 U 5.52e+006 0 e 0 67 60 217 8.177 2.631 1 U 2.51e+007 0 e 0 67 61 218 8.177 2.461 1 U 7.69e+006 0 e 0 67 62 219 8.177 4.698 1 U 6.2e+006 0 e 0 67 63 220 8.178 4.248 1 U 1.3e+006 0 e 0 67 64 221 8.177 4.135 1 U 1.83e+006 0 e 0 67 65 222 6.150 2.579 1 U 1.65e+007 0 e 0 68 69 223 6.152 4.760 1 U 1.38e+006 0 e 0 68 71 224 6.151 4.171 1 U 6.89e+006 0 e 0 68 73 225 6.150 7.593 1 U 7.05e+006 0 e 0 68 74 226 6.151 4.105 1 U 6.81e+006 0 e 0 68 82 227 6.152 7.728 1 U 1.91e+006 0 e 0 68 84 228 2.580 6.150 1 U 2.8e+007 0 e 0 69 68 229 2.577 4.763 1 U 1.16e+007 0 e 0 69 71 230 2.580 4.173 1 U 2.4e+006 0 e 0 69 73 231 2.577 7.593 1 U 9.9e+006 0 e 0 69 74 232 2.239 2.577 1 U 5.71e+007 0 e 0 70 69 233 2.239 3.769 1 U 3.91e+006 0 e 0 70 72 234 2.237 7.592 1 U 4.52e+007 0 e 0 70 74 235 2.238 5.870 1 U 4.18e+006 0 e 0 70 81 236 4.761 6.151 1 U 2.18e+006 0 e 0 71 68 237 4.764 7.593 1 U 5.14e+006 0 e 0 71 74 238 4.760 5.870 1 U 1.79e+006 0 e 0 71 81 239 4.765 7.729 1 U 2.1e+006 0 e 0 71 84 240 3.769 2.239 1 U 3.89e+006 0 e 0 72 70 241 3.769 4.763 1 U 2.11e+007 0 e 0 72 71 242 3.767 4.171 1 U 4.08e+007 0 e 0 72 73 243 3.769 7.593 1 U 9.31e+006 0 e 0 72 74 244 4.172 6.151 1 U 5.03e+006 0 e 0 73 68 245 4.166 2.574 1 U 2.92e+006 0 e 0 73 69 246 7.592 6.150 1 U 6.13e+006 0 e 0 74 68 247 7.593 2.577 1 U 5.7e+006 0 e 0 74 69 248 7.589 4.765 1 U 5.42e+006 0 e 0 74 71 249 7.591 5.869 1 U 2.08e+006 0 e 0 74 81 250 6.067 4.259 1 U 1.12e+007 0 e 0 76 80 251 6.067 7.729 1 U 4.59e+006 0 e 0 76 84 252 6.065 4.105 1 U 3.63e+006 0 e 0 76 91 253 6.067 7.572 1 U 4.17e+006 0 e 0 76 93 254 2.526 4.876 1 U 2.2e+007 0 e 0 77 79 255 2.528 4.258 1 U 4.39e+006 0 e 0 77 80 256 2.296 2.530 1 U 5.56e+007 0 e 0 78 77 257 2.296 4.259 1 U 3.49e+006 0 e 0 78 80 258 2.296 5.871 1 U 5.07e+006 0 e 0 78 81 259 2.296 4.107 1 U 5e+006 0 e 0 78 82 260 2.297 7.730 1 U 4.72e+007 0 e 0 78 84 261 4.875 2.527 1 U 1.35e+007 0 e 0 79 77 262 4.875 4.259 1 U 1.96e+007 0 e 0 79 80 263 4.875 7.728 1 U 6.86e+006 0 e 0 79 84 264 4.259 6.066 1 U 1.06e+007 0 e 0 80 76 265 4.259 2.297 1 U 2.19e+006 0 e 0 80 78 266 4.255 4.876 1 U 1.77e+007 0 e 0 80 79 267 5.867 4.763 1 U 1.21e+006 0 e 0 81 71 268 5.871 7.593 1 U 1.62e+006 0 e 0 81 74 269 5.870 7.729 1 U 3.12e+007 0 e 0 81 84 270 4.105 6.150 1 U 7.19e+006 0 e 0 82 68 271 4.107 4.258 1 U 6.74e+007 0 e 0 82 80 272 4.106 7.729 1 U 5.97e+006 0 e 0 82 84 273 4.204 7.729 1 U 5.13e+006 0 e 0 83 84 274 7.727 6.151 1 U 1.92e+006 0 e 0 84 68 275 7.733 6.065 1 U 5.12e+006 0 e 0 84 76 276 7.728 4.876 1 U 8.26e+006 0 e 0 84 79 277 7.727 4.258 1 U 2.14e+006 0 e 0 84 80 278 7.727 5.870 1 U 5.02e+007 0 e 0 84 81 279 7.725 4.106 1 U 5.46e+006 0 e 0 84 82 280 7.728 4.209 1 U 3.68e+006 0 e 0 84 83 281 5.994 2.479 1 U 1.85e+007 0 e 0 85 86 282 5.994 2.181 1 U 6.8e+006 0 e 0 85 87 283 5.995 4.865 1 U 4.65e+006 0 e 0 85 88 284 5.994 4.108 1 U 5.37e+006 0 e 0 85 91 285 5.994 7.573 1 U 4.64e+006 0 e 0 85 93 286 5.995 7.464 1 U 3.15e+006 0 e 0 85 101 287 2.479 5.995 1 U 2.5e+007 0 e 0 86 85 288 2.484 4.865 1 U 1.86e+007 0 e 0 86 88 289 2.480 7.464 1 U 1.06e+007 0 e 0 86 101 290 2.181 5.995 1 U 9.75e+006 0 e 0 87 85 291 2.180 4.865 1 U 2.85e+007 0 e 0 87 88 292 2.182 5.686 1 U 4.74e+006 0 e 0 87 90 293 2.183 7.572 1 U 4.11e+007 0 e 0 87 93 294 2.178 5.650 1 U 5.14e+006 0 e 0 87 98 295 2.179 7.464 1 U 6.06e+006 0 e 0 87 101 296 4.866 5.995 1 U 4.35e+006 0 e 0 88 85 297 4.866 2.181 1 U 1.79e+007 0 e 0 88 87 298 4.861 4.218 1 U 2.31e+007 0 e 0 88 89 299 4.868 5.689 1 U 2.73e+006 0 e 0 88 90 300 4.868 4.108 1 U 5e+007 0 e 0 88 91 301 4.868 7.573 1 U 8.75e+006 0 e 0 88 93 302 4.864 5.650 1 U 2.04e+006 0 e 0 88 98 303 4.220 4.863 1 U 2.06e+007 0 e 0 89 88 304 5.685 2.529 1 U 3.87e+006 0 e 0 90 77 305 5.686 7.572 1 U 2.79e+007 0 e 0 90 93 306 4.109 6.065 1 U 4.51e+006 0 e 0 91 76 307 4.113 5.995 1 U 6.58e+006 0 e 0 91 85 308 4.111 7.571 1 U 5.85e+006 0 e 0 91 93 309 4.157 7.570 1 U 6.27e+006 0 e 0 92 93 310 7.571 6.065 1 U 4.07e+006 0 e 0 93 76 311 7.573 2.300 1 U 2.99e+006 0 e 0 93 78 312 7.572 5.995 1 U 4.8e+006 0 e 0 93 85 313 7.570 2.485 1 U 2.16e+007 0 e 0 93 86 314 7.572 2.181 1 U 2.75e+007 0 e 0 93 87 315 7.573 4.867 1 U 8.78e+006 0 e 0 93 88 316 7.572 5.686 1 U 4.16e+007 0 e 0 93 90 317 7.572 4.108 1 U 5.16e+006 0 e 0 93 91 318 7.571 4.158 1 U 5.4e+006 0 e 0 93 92 319 5.591 2.408 1 U 1.63e+007 0 e 0 94 95 320 5.591 2.082 1 U 4.87e+006 0 e 0 94 96 321 5.592 4.859 1 U 3.68e+006 0 e 0 94 97 322 5.591 7.920 1 U 3.3e+006 0 e 0 94 109 323 2.408 5.590 1 U 3.03e+007 0 e 0 95 94 324 2.408 4.858 1 U 1.75e+007 0 e 0 95 97 325 2.409 4.130 1 U 6.94e+006 0 e 0 95 100 326 2.407 7.464 1 U 1.5e+007 0 e 0 95 101 327 2.408 7.920 1 U 1.06e+007 0 e 0 95 109 328 2.082 5.590 1 U 8.4e+006 0 e 0 96 94 329 2.081 2.406 1 U 5.04e+007 0 e 0 96 95 330 2.081 4.858 1 U 2.52e+007 0 e 0 96 97 331 2.080 5.650 1 U 4.89e+006 0 e 0 96 98 332 2.080 4.129 1 U 4.36e+006 0 e 0 96 100 333 2.080 7.464 1 U 4.21e+007 0 e 0 96 101 334 2.080 7.920 1 U 6.68e+006 0 e 0 96 109 335 4.857 5.590 1 U 3.45e+006 0 e 0 97 94 336 4.857 2.407 1 U 1.01e+007 0 e 0 97 95 337 4.857 2.081 1 U 1.5e+007 0 e 0 97 96 338 4.856 4.131 1 U 4.34e+007 0 e 0 97 100 339 4.859 7.464 1 U 7.66e+006 0 e 0 97 101 340 4.857 7.920 1 U 2.7e+006 0 e 0 97 109 341 5.652 2.081 1 U 2.1e+006 0 e 0 98 96 342 5.652 7.464 1 U 2.75e+007 0 e 0 98 101 343 4.114 7.464 1 U 3.84e+006 0 e 0 99 101 344 4.125 2.407 1 U 4.6e+006 0 e 0 100 95 345 7.465 5.995 1 U 3.54e+006 0 e 0 101 85 346 7.466 2.479 1 U 8.43e+006 0 e 0 101 86 347 7.466 2.180 1 U 4.21e+006 0 e 0 101 87 348 7.466 5.590 1 U 4.34e+006 0 e 0 101 94 349 7.466 2.407 1 U 1e+007 0 e 0 101 95 350 7.466 2.081 1 U 2.72e+007 0 e 0 101 96 351 7.467 4.860 1 U 9.32e+006 0 e 0 101 97 352 7.465 5.650 1 U 4.26e+007 0 e 0 101 98 353 7.466 4.128 1 U 3.02e+006 0 e 0 101 100 354 5.902 4.386 1 U 6.53e+006 0 e 0 102 106 355 5.903 7.919 1 U 3.65e+006 0 e 0 102 109 356 2.722 7.397 1 U 1.31e+007 0 e 0 103 118 357 4.992 7.920 1 U 5.7e+006 0 e 0 105 109 358 4.992 7.396 1 U 1.92e+006 0 e 0 105 118 359 4.385 5.901 1 U 5.77e+006 0 e 0 106 102 360 4.386 7.919 1 U 1.12e+006 0 e 0 106 109 361 4.056 7.920 1 U 1.38e+006 0 e 0 107 109 362 4.128 7.920 1 U 2.36e+006 0 e 0 108 109 363 7.921 5.590 1 U 3.23e+006 0 e 0 109 94 364 7.921 2.408 1 U 5.8e+006 0 e 0 109 95 365 7.921 2.081 1 U 3.55e+006 0 e 0 109 96 366 7.921 4.857 1 U 2.74e+006 0 e 0 109 97 367 7.921 7.464 1 U 1.57e+006 0 e 0 109 101 368 7.920 5.903 1 U 4.12e+006 0 e 0 109 102 369 7.923 2.719 1 U 1.66e+007 0 e 0 109 103 370 7.921 2.690 1 U 2.27e+007 0 e 0 109 104 371 7.921 4.993 1 U 6.31e+006 0 e 0 109 105 372 7.921 4.387 1 U 1.47e+006 0 e 0 109 106 373 7.922 4.055 1 U 1.53e+006 0 e 0 109 107 374 7.921 4.129 1 U 2.28e+006 0 e 0 109 108 375 7.920 5.377 1 U 4.17e+006 0 e 0 109 115 376 5.937 2.216 1 U 5.96e+006 0 e 0 110 112 377 2.497 5.942 1 U 2.49e+007 0 e 0 111 110 378 2.496 7.397 1 U 1.05e+007 0 e 0 111 118 379 2.213 5.942 1 U 1.08e+007 0 e 0 112 110 380 2.211 5.378 1 U 3.63e+006 0 e 0 112 115 381 2.211 7.397 1 U 3.15e+007 0 e 0 112 118 382 4.777 5.942 1 U 3.26e+006 0 e 0 113 110 383 4.776 4.213 1 U 1.28e+007 0 e 0 113 114 384 4.776 7.397 1 U 7.39e+006 0 e 0 113 118 385 4.783 5.605 1 U 2.5e+006 0 e 0 113 123 386 4.207 4.780 1 U 1.33e+007 0 e 0 114 113 387 5.379 7.920 1 U 3.14e+006 0 e 0 115 109 388 5.379 2.214 1 U 1.58e+006 0 e 0 115 112 389 5.379 7.397 1 U 2.62e+007 0 e 0 115 118 390 7.396 5.902 1 U 6.03e+006 0 e 0 118 102 391 7.396 2.724 1 U 8.86e+006 0 e 0 118 103 392 7.396 2.692 1 U 4.77e+006 0 e 0 118 104 393 7.397 4.993 1 U 2.11e+006 0 e 0 118 105 394 7.396 5.941 1 U 3.94e+006 0 e 0 118 110 395 7.397 2.497 1 U 6.44e+006 0 e 0 118 111 396 7.397 2.211 1 U 1.76e+007 0 e 0 118 112 397 7.396 4.212 1 U 1.88e+006 0 e 0 118 114 398 7.395 5.377 1 U 3.55e+007 0 e 0 118 115 399 7.397 4.168 1 U 4.04e+006 0 e 0 118 116 400 7.396 4.254 1 U 2.13e+006 0 e 0 118 117 401 7.396 5.605 1 U 3.05e+006 0 e 0 118 123 402 5.903 2.242 1 U 7.08e+006 0 e 0 119 121 403 5.901 7.643 1 U 3.87e+006 0 e 0 119 132 404 2.483 5.905 1 U 3.38e+007 0 e 0 120 119 405 2.239 5.905 1 U 1.34e+007 0 e 0 121 119 406 2.236 4.809 1 U 2.21e+007 0 e 0 121 122 407 4.810 5.904 1 U 3.43e+006 0 e 0 122 119 408 4.807 2.240 1 U 1.58e+007 0 e 0 122 121 409 4.813 5.746 1 U 2.57e+006 0 e 0 122 129 410 5.604 2.218 1 U 2.88e+006 0 e 0 123 112 411 5.604 7.396 1 U 2.43e+006 0 e 0 123 118 412 5.604 7.569 1 U 2.75e+007 0 e 0 123 124 413 7.567 5.942 1 U 3.69e+006 0 e 0 124 110 414 7.568 5.906 1 U 4.62e+006 0 e 0 124 119 415 7.569 5.605 1 U 4.49e+007 0 e 0 124 123 416 6.063 4.165 1 U 1.28e+007 0 e 0 125 131 417 6.063 7.643 1 U 4.42e+006 0 e 0 125 132 418 2.488 4.164 1 U 3.13e+007 0 e 0 126 131 419 2.486 7.643 1 U 2.05e+007 0 e 0 126 132 420 2.490 7.753 1 U 6.93e+006 0 e 0 126 140 421 2.245 5.746 1 U 8.45e+006 0 e 0 127 129 422 2.243 4.167 1 U 1.31e+007 0 e 0 127 131 423 4.832 7.643 1 U 1.35e+007 0 e 0 128 132 424 4.834 7.753 1 U 3.86e+006 0 e 0 128 140 425 5.746 2.244 1 U 3e+006 0 e 0 129 127 426 5.746 7.643 1 U 2.77e+007 0 e 0 129 132 427 4.094 4.167 1 U 1.93e+008 0 e 0 130 131 428 4.089 7.643 1 U 2.98e+006 0 e 0 130 132 429 4.163 6.062 1 U 1.62e+007 0 e 0 131 125 430 4.163 2.487 1 U 2.4e+007 0 e 0 131 126 431 4.165 2.244 1 U 9.46e+006 0 e 0 131 127 432 4.170 5.743 1 U 1.47e+006 0 e 0 131 129 433 4.167 7.643 1 U 5.13e+006 0 e 0 131 132 434 7.643 5.900 1 U 4.76e+006 0 e 0 132 119 435 7.645 6.062 1 U 5.29e+006 0 e 0 132 125 436 7.644 4.836 1 U 1.21e+007 0 e 0 132 128 437 7.644 5.746 1 U 5e+007 0 e 0 132 129 438 7.647 4.091 1 U 2.8e+006 0 e 0 132 130 439 7.644 4.168 1 U 4.85e+006 0 e 0 132 131 440 6.286 4.572 1 U 2.44e+006 0 e 0 133 135 441 6.286 4.067 1 U 8.05e+006 0 e 0 133 136 442 6.286 7.754 1 U 4.51e+006 0 e 0 133 140 443 2.301 4.067 1 U 1e+007 0 e 0 134 136 444 2.298 7.750 1 U 3.67e+007 0 e 0 134 140 445 4.573 6.285 1 U 2.93e+006 0 e 0 135 133 446 4.573 2.298 1 U 1.59e+007 0 e 0 135 134 447 4.573 4.065 1 U 1.72e+007 0 e 0 135 136 448 4.574 5.894 1 U 1.12e+006 0 e 0 135 137 449 4.573 7.753 1 U 1.36e+007 0 e 0 135 140 450 4.065 6.285 1 U 9.35e+006 0 e 0 136 133 451 4.069 2.301 1 U 8.08e+006 0 e 0 136 134 452 4.063 4.572 1 U 2.02e+007 0 e 0 138 135 453 4.064 7.754 1 U 4.79e+006 0 e 0 138 140 454 4.156 4.572 1 U 6.05e+006 0 e 0 139 135 455 4.160 7.752 1 U 3.34e+006 0 e 0 139 140 456 7.750 4.835 1 U 4.38e+006 0 e 0 140 128 457 7.753 6.285 1 U 4.18e+006 0 e 0 140 133 458 7.753 4.572 1 U 1.11e+007 0 e 0 140 135 459 7.754 5.893 1 U 4.04e+007 0 e 0 140 137 460 7.753 4.064 1 U 3.48e+006 0 e 0 140 138 ; 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 . . 30484 1 2 . . H 1 H . . 8064.516 Hz . . . 4.705 . . 30484 1 stop_ save_