data_30607 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30607 _Entry.Title ; U-AITx-Ate1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-28 _Entry.Accession_date 2019-04-28 _Entry.Last_release_date 2019-07-22 _Entry.Original_release_date 2019-07-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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' 30607 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 K. Elnahriry K. A. . . 30607 2 D. Wai D. C.C. . . 30607 3 R. Norton R. S. . . 30607 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTITUMOR PROTEIN' . 30607 'Sea anemone Cysteine-containing peptide Structure NMR spectroscopy Lipid interactions' . 30607 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30607 spectral_peak_list 1 30607 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 85 30607 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-10-16 2019-04-28 update BMRB 'update entry citation' 30607 1 . . 2019-07-26 2019-04-28 original author 'original release' 30607 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OQP . 30607 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30607 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31302115 _Citation.DOI 10.1016/j.toxicon.2019.07.002 _Citation.Full_citation . _Citation.Title ; Structural and functional characterisation of a novel peptide from the Australian sea anemone Actinia tenebrosa. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full . _Citation.Journal_volume 168 _Citation.Journal_issue . _Citation.Journal_ASTM TOXIA6 _Citation.Journal_ISSN 0041-0101 _Citation.Journal_CSD 2043 _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 104 _Citation.Page_last 112 _Citation.Year 2019 _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 K. Elnahriry K. A. . . 30607 1 2 D. Wai D. C.C. . . 30607 1 3 B. Krishnarjuna B. . . . 30607 1 4 N. Badawy N. N. . . 30607 1 5 B. Chittoor B. . . . 30607 1 6 C. MacRaild C. A. . . 30607 1 7 B. Williams-Noonan B. J. . . 30607 1 8 J. Surm J. M. . . 30607 1 9 D. Chalmers D. K. . . 30607 1 10 A. Zhang A. H. . . 30607 1 11 S. Peigneur S. . . . 30607 1 12 M. Mobli M. . . . 30607 1 13 J. Tytgat J. . . . 30607 1 14 P. Prentis P. . . . 30607 1 15 R. Norton R. S. . . 30607 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30607 _Assembly.ID 1 _Assembly.Name SER-LYS-TRP-ILE-CYS-ALA-ASN-ARG-SER-VAL-CYS-PRO-ILE _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 . . . . . . 30607 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30607 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SKWICANRSVCPI ; _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1478.782 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 30607 1 2 . LYS . 30607 1 3 . TRP . 30607 1 4 . ILE . 30607 1 5 . CYS . 30607 1 6 . ALA . 30607 1 7 . ASN . 30607 1 8 . ARG . 30607 1 9 . SER . 30607 1 10 . VAL . 30607 1 11 . CYS . 30607 1 12 . PRO . 30607 1 13 . ILE . 30607 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 . SER 1 1 30607 1 . LYS 2 2 30607 1 . TRP 3 3 30607 1 . ILE 4 4 30607 1 . CYS 5 5 30607 1 . ALA 6 6 30607 1 . ASN 7 7 30607 1 . ARG 8 8 30607 1 . SER 9 9 30607 1 . VAL 10 10 30607 1 . CYS 11 11 30607 1 . PRO 12 12 30607 1 . ILE 13 13 30607 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30607 _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 . 6105 organism . 'Actinia tenebrosa' 'sea anemones' . . Eukaryota Metazoa Actinia tenebrosa . . . . . . . . . . . . . 30607 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 30607 _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' . . . . . . . . . . . . . . . . 30607 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30607 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM U-AITx-Ate1, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 U-AITx-Ate1 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.0002 . . . 30607 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30607 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM U-AITx-Ate1, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 U-AITx-Ate1 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.01 . . . 30607 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 30607 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30607 1 pH 4 . pH 30607 1 pressure 1 . atm 30607 1 temperature 283 . K 30607 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30607 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30607 2 pH 4.5 . pH 30607 2 pressure 1 . atm 30607 2 temperature 298 . K 30607 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30607 _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' . . 30607 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30607 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30607 _Software.ID 2 _Software.Type . _Software.Name XPLOR-NIH _Software.Version 2.45 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30607 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30607 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30607 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 3.5pl7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 30607 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30607 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30607 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, W., Tonelli, M., Markley, J.L.' . . 30607 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30607 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30607 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30607 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30607 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 30607 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 900 . . . 30607 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 30607 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30607 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30607 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30607 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30607 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30607 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 30607 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.0 . . . . . 30607 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 30607 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30607 1 2 '2D 1H-1H NOESY' . . . 30607 1 3 '2D DQF-COSY' . . . 30607 1 4 '2D 1H-15N HSQC' . . . 30607 1 5 '2D 1H-13C HSQC' . . . 30607 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER HA H 1 4.123 0.001 . . . . . . A 1 SER HA . 30607 1 2 . 1 . 1 1 1 SER HB2 H 1 3.879 0.005 . . . . . . A 1 SER HB2 . 30607 1 3 . 1 . 1 1 1 SER HB3 H 1 3.879 0.005 . . . . . . A 1 SER HB3 . 30607 1 4 . 1 . 1 2 2 LYS H H 1 8.610 0.004 . . . . . . A 2 LYS H . 30607 1 5 . 1 . 1 2 2 LYS HA H 1 4.306 0.003 . . . . . . A 2 LYS HA . 30607 1 6 . 1 . 1 2 2 LYS HB2 H 1 1.661 0.008 . . . . . . A 2 LYS HB2 . 30607 1 7 . 1 . 1 2 2 LYS HB3 H 1 1.661 0.008 . . . . . . A 2 LYS HB3 . 30607 1 8 . 1 . 1 2 2 LYS HG2 H 1 1.264 0.003 . . . . . . A 2 LYS HG2 . 30607 1 9 . 1 . 1 2 2 LYS HG3 H 1 1.264 0.003 . . . . . . A 2 LYS HG3 . 30607 1 10 . 1 . 1 2 2 LYS HD2 H 1 1.611 0.000 . . . . . . A 2 LYS HD2 . 30607 1 11 . 1 . 1 2 2 LYS HD3 H 1 1.611 0.000 . . . . . . A 2 LYS HD3 . 30607 1 12 . 1 . 1 3 3 TRP H H 1 8.264 0.002 . . . . . . A 3 TRP H . 30607 1 13 . 1 . 1 3 3 TRP HA H 1 4.707 0.001 . . . . . . A 3 TRP HA . 30607 1 14 . 1 . 1 3 3 TRP HB2 H 1 3.285 0.002 . . . . . . A 3 TRP HB2 . 30607 1 15 . 1 . 1 3 3 TRP HB3 H 1 3.191 0.001 . . . . . . A 3 TRP HB3 . 30607 1 16 . 1 . 1 3 3 TRP HD1 H 1 7.243 0.001 . . . . . . A 3 TRP HD1 . 30607 1 17 . 1 . 1 3 3 TRP HE1 H 1 10.123 0.001 . . . . . . A 3 TRP HE1 . 30607 1 18 . 1 . 1 3 3 TRP HE3 H 1 7.629 0.002 . . . . . . A 3 TRP HE3 . 30607 1 19 . 1 . 1 3 3 TRP HZ2 H 1 7.495 0.000 . . . . . . A 3 TRP HZ2 . 30607 1 20 . 1 . 1 3 3 TRP HZ3 H 1 7.158 0.000 . . . . . . A 3 TRP HZ3 . 30607 1 21 . 1 . 1 3 3 TRP HH2 H 1 7.243 0.002 . . . . . . A 3 TRP HH2 . 30607 1 22 . 1 . 1 4 4 ILE H H 1 8.018 0.002 . . . . . . A 4 ILE H . 30607 1 23 . 1 . 1 4 4 ILE HA H 1 4.107 0.002 . . . . . . A 4 ILE HA . 30607 1 24 . 1 . 1 4 4 ILE HB H 1 1.756 0.002 . . . . . . A 4 ILE HB . 30607 1 25 . 1 . 1 4 4 ILE HG12 H 1 1.397 0.003 . . . . . . A 4 ILE HG12 . 30607 1 26 . 1 . 1 4 4 ILE HG13 H 1 1.106 0.004 . . . . . . A 4 ILE HG13 . 30607 1 27 . 1 . 1 4 4 ILE HD11 H 1 0.818 0.002 . . . . . . A 4 ILE HD11 . 30607 1 28 . 1 . 1 4 4 ILE HD12 H 1 0.818 0.002 . . . . . . A 4 ILE HD12 . 30607 1 29 . 1 . 1 4 4 ILE HD13 H 1 0.818 0.002 . . . . . . A 4 ILE HD13 . 30607 1 30 . 1 . 1 5 5 CYS H H 1 8.257 0.001 . . . . . . A 5 CYS H . 30607 1 31 . 1 . 1 5 5 CYS HA H 1 4.507 0.004 . . . . . . A 5 CYS HA . 30607 1 32 . 1 . 1 5 5 CYS HB2 H 1 3.195 0.004 . . . . . . A 5 CYS HB2 . 30607 1 33 . 1 . 1 5 5 CYS HB3 H 1 2.945 0.002 . . . . . . A 5 CYS HB3 . 30607 1 34 . 1 . 1 6 6 ALA H H 1 8.408 0.001 . . . . . . A 6 ALA H . 30607 1 35 . 1 . 1 6 6 ALA HA H 1 4.229 0.000 . . . . . . A 6 ALA HA . 30607 1 36 . 1 . 1 6 6 ALA HB1 H 1 1.384 0.002 . . . . . . A 6 ALA HB1 . 30607 1 37 . 1 . 1 6 6 ALA HB2 H 1 1.384 0.002 . . . . . . A 6 ALA HB2 . 30607 1 38 . 1 . 1 6 6 ALA HB3 H 1 1.384 0.002 . . . . . . A 6 ALA HB3 . 30607 1 39 . 1 . 1 7 7 ASN H H 1 8.097 0.001 . . . . . . A 7 ASN H . 30607 1 40 . 1 . 1 7 7 ASN HA H 1 4.627 0.001 . . . . . . A 7 ASN HA . 30607 1 41 . 1 . 1 7 7 ASN HB2 H 1 2.949 0.004 . . . . . . A 7 ASN HB2 . 30607 1 42 . 1 . 1 7 7 ASN HB3 H 1 2.817 0.002 . . . . . . A 7 ASN HB3 . 30607 1 43 . 1 . 1 7 7 ASN HD21 H 1 7.671 0.000 . . . . . . A 7 ASN HD21 . 30607 1 44 . 1 . 1 7 7 ASN HD22 H 1 7.012 0.000 . . . . . . A 7 ASN HD22 . 30607 1 45 . 1 . 1 8 8 ARG H H 1 8.429 0.001 . . . . . . A 8 ARG H . 30607 1 46 . 1 . 1 8 8 ARG HA H 1 4.197 0.002 . . . . . . A 8 ARG HA . 30607 1 47 . 1 . 1 8 8 ARG HB2 H 1 1.929 0.002 . . . . . . A 8 ARG HB2 . 30607 1 48 . 1 . 1 8 8 ARG HB3 H 1 1.844 0.004 . . . . . . A 8 ARG HB3 . 30607 1 49 . 1 . 1 8 8 ARG HG2 H 1 1.659 0.011 . . . . . . A 8 ARG HG2 . 30607 1 50 . 1 . 1 8 8 ARG HG3 H 1 1.659 0.011 . . . . . . A 8 ARG HG3 . 30607 1 51 . 1 . 1 8 8 ARG HD2 H 1 3.200 0.004 . . . . . . A 8 ARG HD2 . 30607 1 52 . 1 . 1 8 8 ARG HD3 H 1 3.200 0.004 . . . . . . A 8 ARG HD3 . 30607 1 53 . 1 . 1 8 8 ARG HE H 1 7.180 0.002 . . . . . . A 8 ARG HE . 30607 1 54 . 1 . 1 9 9 SER H H 1 8.240 0.001 . . . . . . A 9 SER H . 30607 1 55 . 1 . 1 9 9 SER HA H 1 4.384 0.001 . . . . . . A 9 SER HA . 30607 1 56 . 1 . 1 9 9 SER HB2 H 1 3.916 0.002 . . . . . . A 9 SER HB2 . 30607 1 57 . 1 . 1 9 9 SER HB3 H 1 3.916 0.002 . . . . . . A 9 SER HB3 . 30607 1 58 . 1 . 1 10 10 VAL H H 1 7.669 0.003 . . . . . . A 10 VAL H . 30607 1 59 . 1 . 1 10 10 VAL HA H 1 4.266 0.001 . . . . . . A 10 VAL HA . 30607 1 60 . 1 . 1 10 10 VAL HB H 1 2.140 0.000 . . . . . . A 10 VAL HB . 30607 1 61 . 1 . 1 10 10 VAL HG11 H 1 0.935 0.001 . . . . . . A 10 VAL HG11 . 30607 1 62 . 1 . 1 10 10 VAL HG12 H 1 0.935 0.001 . . . . . . A 10 VAL HG12 . 30607 1 63 . 1 . 1 10 10 VAL HG13 H 1 0.935 0.001 . . . . . . A 10 VAL HG13 . 30607 1 64 . 1 . 1 10 10 VAL HG21 H 1 0.935 0.001 . . . . . . A 10 VAL HG21 . 30607 1 65 . 1 . 1 10 10 VAL HG22 H 1 0.935 0.001 . . . . . . A 10 VAL HG22 . 30607 1 66 . 1 . 1 10 10 VAL HG23 H 1 0.935 0.001 . . . . . . A 10 VAL HG23 . 30607 1 67 . 1 . 1 11 11 CYS H H 1 8.296 0.001 . . . . . . A 11 CYS H . 30607 1 68 . 1 . 1 11 11 CYS HA H 1 5.050 0.002 . . . . . . A 11 CYS HA . 30607 1 69 . 1 . 1 11 11 CYS HB2 H 1 3.179 0.005 . . . . . . A 11 CYS HB2 . 30607 1 70 . 1 . 1 11 11 CYS HB3 H 1 3.026 0.001 . . . . . . A 11 CYS HB3 . 30607 1 71 . 1 . 1 12 12 PRO HA H 1 4.496 0.004 . . . . . . A 12 PRO HA . 30607 1 72 . 1 . 1 12 12 PRO HB2 H 1 2.253 0.003 . . . . . . A 12 PRO HB2 . 30607 1 73 . 1 . 1 12 12 PRO HB3 H 1 2.253 0.003 . . . . . . A 12 PRO HB3 . 30607 1 74 . 1 . 1 12 12 PRO HG2 H 1 1.942 0.004 . . . . . . A 12 PRO HG2 . 30607 1 75 . 1 . 1 12 12 PRO HG3 H 1 1.942 0.004 . . . . . . A 12 PRO HG3 . 30607 1 76 . 1 . 1 12 12 PRO HD2 H 1 3.663 0.002 . . . . . . A 12 PRO HD2 . 30607 1 77 . 1 . 1 12 12 PRO HD3 H 1 3.663 0.002 . . . . . . A 12 PRO HD3 . 30607 1 78 . 1 . 1 13 13 ILE H H 1 7.926 0.000 . . . . . . A 13 ILE H . 30607 1 79 . 1 . 1 13 13 ILE HA H 1 4.130 0.004 . . . . . . A 13 ILE HA . 30607 1 80 . 1 . 1 13 13 ILE HB H 1 1.837 0.010 . . . . . . A 13 ILE HB . 30607 1 81 . 1 . 1 13 13 ILE HG12 H 1 1.421 0.003 . . . . . . A 13 ILE HG12 . 30607 1 82 . 1 . 1 13 13 ILE HG13 H 1 1.149 0.000 . . . . . . A 13 ILE HG13 . 30607 1 83 . 1 . 1 13 13 ILE HD11 H 1 0.885 0.004 . . . . . . A 13 ILE HD11 . 30607 1 84 . 1 . 1 13 13 ILE HD12 H 1 0.885 0.004 . . . . . . A 13 ILE HD12 . 30607 1 85 . 1 . 1 13 13 ILE HD13 H 1 0.885 0.004 . . . . . . A 13 ILE HD13 . 30607 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 30607 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 220 1 7.245 10.124 1 U 2.18e+07 0 e 0 12 13 0 2 7.495 10.123 1 U 6.18e+06 0 e 0 16 13 0 3 3.285 10.124 1 U 2.86e+05 0 e 0 10 13 0 4 3.191 10.123 1 U 9.14e+05 0 e 0 11 13 0 5 8.267 8.611 1 U 6.85e+05 0 e 0 8 3 0 6 4.124 8.611 1 U 1.92e+07 0 e 0 1 3 0 7 5.048 8.298 1 U 1.2e+07 0 e 0 52 51 0 8 4.707 8.263 1 U 1.31e+07 0 e 0 9 8 0 9 4.229 8.097 1 U 2.54e+07 0 e 0 29 31 0 10 4.629 8.096 1 U 2.33e+07 0 e 0 32 31 0 11 4.507 8.256 1 U 1.66e+07 0 e 0 25 24 0 12 4.629 8.429 1 U 4.25e+07 0 e 0 32 37 0 13 4.628 8.241 1 U 3.94e+06 0 e 0 32 44 0 14 4.509 8.408 1 U 4.92e+07 0 e 0 25 28 0 15 4.229 8.407 1 U 2.15e+07 0 e 0 29 28 0 16 3.664 8.296 1 U 4.92e+06 0 e 0 57 51 0 17 7.246 7.495 1 U 2.18e+07 0 e 0 15 16 0 18 7.157 7.627 1 U 3.5e+07 0 e 0 17 14 0 19 7.158 7.240 1 U 8.39e+07 0 e 0 17 15 0 20 7.012 7.671 1 U 4.79e+08 0 e 0 36 35 0 21 7.671 8.241 1 U 2.42e+07 0 e 0 47 44 0 22 8.099 8.408 1 U 1.4e+07 0 e 0 31 28 0 23 7.672 8.295 1 U 2.18e+07 0 e 0 47 51 0 24 8.238 8.430 1 U 4.25e+06 0 e 0 44 37 0 25 8.101 8.430 1 U 3.88e+06 0 e 0 31 37 0 26 7.246 8.263 1 U 4.28e+05 0 e 0 12 8 0 27 4.385 8.243 1 U 1.73e+07 0 e 0 45 44 0 28 4.111 8.024 1 U 8.55e+06 0 e 0 19 18 0 29 3.915 8.240 1 U 3.86e+07 0 e 0 46 44 0 30 4.126 7.925 1 U 9.62e+06 0 e 0 60 59 0 31 3.661 7.926 1 U 2.12e+06 0 e 0 57 59 0 32 4.200 8.430 1 U 2.39e+07 0 e 0 38 37 0 33 4.309 8.265 1 U 5.22e+07 0 e 0 4 8 0 34 3.179 8.295 1 U 1.22e+07 0 e 0 53 51 0 35 3.025 8.295 1 U 2.58e+07 0 e 0 54 51 0 36 2.953 8.097 1 U 1.88e+07 0 e 0 33 31 0 37 2.816 8.097 1 U 1.53e+07 0 e 0 34 31 0 38 4.707 8.017 1 U 5.94e+07 0 e 0 9 18 0 39 4.498 7.926 1 U 4.83e+07 0 e 0 55 59 0 40 4.108 8.256 1 U 7.02e+07 0 e 0 19 24 0 41 4.266 8.295 1 U 4.4e+07 0 e 0 48 51 0 42 4.200 8.241 1 U 2.58e+07 0 e 0 38 44 0 43 1.263 8.612 1 U 2.91e+06 0 e 0 7 3 0 44 1.928 8.429 1 U 1.06e+07 0 e 0 39 37 0 45 1.843 8.429 1 U 2.3e+07 0 e 0 40 37 0 46 1.382 8.408 1 U 4.73e+07 0 e 0 30 28 0 47 0.934 8.295 1 U 1.22e+07 0 e 0 50 51 0 48 1.930 8.240 1 U 8.97e+06 0 e 0 39 44 0 49 2.140 8.295 1 U 5.91e+06 0 e 0 49 51 0 50 1.845 8.240 1 U 7.57e+06 0 e 0 40 44 0 51 1.264 8.264 1 U 2.88e+06 0 e 0 7 8 0 52 1.383 8.097 1 U 1.53e+07 0 e 0 30 31 0 53 8.615 1.263 1 U 4.5e+06 0 e 0 3 7 0 54 3.285 8.264 1 U 2.58e+07 0 e 0 10 8 0 55 4.707 3.281 1 U 2.53e+07 0 e 0 9 10 0 56 4.706 3.194 1 U 3.32e+07 0 e 0 9 11 0 57 2.945 8.407 1 U 1.1e+07 0 e 0 27 28 0 58 2.815 8.428 1 U 7.88e+06 0 e 0 34 37 0 59 2.948 8.430 1 U 6.38e+06 0 e 0 33 37 0 60 2.945 8.255 1 U 2.86e+07 0 e 0 27 24 0 61 3.192 8.260 1 U 5.41e+07 0 e 0 26 24 0 62 3.287 8.017 1 U 6.64e+06 0 e 0 10 18 0 63 3.191 8.017 1 U 7.45e+06 0 e 0 11 18 0 64 3.201 8.430 1 U 3.28e+06 0 e 0 41 37 0 65 8.019 8.258 1 U 6.82e+06 0 e 0 18 24 0 66 7.177 3.192 1 U 1.17e+07 0 e 0 42 41 0 67 7.181 1.928 1 U 3.77e+06 0 e 0 42 39 0 68 7.185 1.844 1 U 3.41e+06 0 e 0 42 40 0 69 4.709 7.628 1 U 7.55e+06 0 e 0 9 14 0 70 3.287 7.628 1 U 1.72e+07 0 e 0 10 14 0 71 3.190 7.628 1 U 1.04e+07 0 e 0 11 14 0 72 2.951 7.671 1 U 1.22e+07 0 e 0 33 35 0 73 2.818 7.671 1 U 1.43e+07 0 e 0 34 35 0 74 2.140 7.669 1 U 2.08e+07 0 e 0 49 47 0 75 1.383 7.671 1 U 1.56e+06 0 e 0 30 35 0 76 2.951 7.012 1 U 3.73e+06 0 e 0 33 36 0 77 2.817 7.011 1 U 5.53e+06 0 e 0 34 36 0 78 1.383 7.012 1 U 9.49e+05 0 e 0 30 36 0 79 4.708 7.243 1 U 4.84e+06 0 e 0 9 12 0 80 4.197 7.181 1 U 3.22e+05 0 e 0 38 42 0 81 4.503 7.243 1 U 4.23e+05 0 e 0 25 12 0 82 4.509 7.494 1 U 6.3e+05 0 e 0 25 16 0 83 3.287 7.242 1 U 1.08e+07 0 e 0 10 12 0 84 3.190 7.242 1 U 1.51e+07 0 e 0 26 12 0 85 3.186 7.926 1 U 1.35e+06 0 e 0 53 59 0 86 2.250 7.926 1 U 4.24e+06 0 e 0 56 59 0 87 1.755 8.017 1 U 2.29e+07 0 e 0 20 18 0 88 1.756 8.256 1 U 8.34e+06 0 e 0 20 24 0 89 1.939 7.926 1 U 8.55e+06 0 e 0 58 59 0 90 1.833 7.926 1 U 9.95e+06 0 e 0 61 59 0 91 1.397 8.017 1 U 1.14e+07 0 e 0 22 18 0 92 1.417 7.926 1 U 3.77e+06 0 e 0 63 59 0 93 1.149 7.925 1 U 5.64e+06 0 e 0 64 59 0 94 1.105 8.017 1 U 1.42e+07 0 e 0 23 18 0 95 1.103 8.256 1 U 2.2e+06 0 e 0 23 24 0 96 1.392 8.256 1 U 5.21e+06 0 e 0 22 24 0 97 0.936 8.096 1 U 2.61e+06 0 e 0 50 31 0 98 0.936 7.669 1 U 3.52e+07 0 e 0 50 47 0 99 0.934 8.242 1 U 3.58e+06 0 e 0 50 44 0 100 0.936 8.409 1 U 1.68e+06 0 e 0 50 28 0 101 0.819 8.017 1 U 9.94e+06 0 e 0 21 18 0 102 0.886 7.926 1 U 2.09e+06 0 e 0 62 59 0 103 0.819 8.256 1 U 1.28e+07 0 e 0 21 24 0 104 0.822 8.408 1 U 2.4e+06 0 e 0 21 28 0 105 1.653 7.630 1 U 6.41e+05 0 e 0 5 14 0 106 0.816 7.243 1 U 3.61e+05 0 e 0 21 12 0 107 1.389 7.244 1 U 3.13e+05 0 e 0 30 12 0 108 0.936 7.012 1 U 3.2e+06 0 e 0 50 36 0 109 3.916 7.669 1 U 1.73e+07 0 e 0 46 47 0 110 4.385 7.669 1 U 1.41e+07 0 e 0 45 47 0 111 1.930 7.669 1 U 3.66e+06 0 e 0 39 47 0 112 1.843 7.668 1 U 1.43e+06 0 e 0 40 47 0 113 3.916 7.012 1 U 6.94e+05 0 e 0 46 36 0 114 4.108 7.628 1 U 8.21e+05 0 e 0 19 14 0 115 3.191 8.096 1 U 3.67e+06 0 e 0 26 31 0 116 3.665 5.048 1 U 1.11e+07 0 e 0 57 52 0 117 3.178 5.050 1 U 5.66e+06 0 e 0 53 52 0 118 3.026 5.052 1 U 5.28e+06 0 e 0 54 52 0 119 3.665 4.495 1 U 1.82e+06 0 e 0 57 55 0 120 3.180 3.661 1 U 1.14e+07 0 e 0 53 57 0 121 3.027 3.661 1 U 6.45e+06 0 e 0 54 57 0 122 2.250 3.662 1 U 1.4e+07 0 e 0 56 57 0 123 2.141 4.268 1 U 2.03e+07 0 e 0 49 48 0 124 2.947 4.503 1 U 5.06e+06 0 e 0 27 25 0 125 3.194 4.517 1 U 1.05e+07 0 e 0 26 25 0 126 1.941 4.491 1 U 4.17e+06 0 e 0 58 55 0 127 4.627 2.940 1 U 4.86e+07 0 e 0 32 33 0 128 4.627 2.818 1 U 3.21e+07 0 e 0 32 34 0 129 0.936 4.383 1 U 8.09e+05 0 e 0 50 45 0 130 0.934 3.914 1 U 7.21e+06 0 e 0 50 46 0 131 1.384 3.915 1 U 6.51e+05 0 e 0 30 46 0 132 1.398 4.106 1 U 7.66e+06 0 e 0 22 19 0 133 0.889 4.126 1 U 6.07e+06 0 e 0 62 60 0 134 0.933 4.264 1 U 4.02e+07 0 e 0 50 48 0 135 1.260 4.306 1 U 3.42e+06 0 e 0 7 4 0 136 1.104 4.105 1 U 1.32e+07 0 e 0 23 19 0 137 0.818 4.106 1 U 3.4e+07 0 e 0 21 19 0 138 1.384 4.228 1 U 6.04e+07 0 e 0 30 29 0 139 1.930 4.197 1 U 3.43e+07 0 e 0 39 38 0 140 4.196 1.852 1 U 1.65e+07 0 e 0 38 40 0 141 4.133 1.846 1 U 4.33e+06 0 e 0 60 61 0 142 4.127 0.887 1 U 9.64e+06 0 e 0 60 62 0 143 1.757 4.106 1 U 1.62e+07 0 e 0 20 19 0 144 1.851 4.137 1 U 2.13e+08 0 e 0 61 60 0 145 1.937 4.132 1 U 1.05e+06 0 e 0 58 60 0 146 4.309 1.261 1 U 5.09e+06 0 e 0 4 7 0 147 1.949 3.660 1 U 9.51e+07 0 e 0 58 57 0 148 0.935 3.663 1 U 3.88e+06 0 e 0 50 57 0 149 1.933 3.199 1 U 1.97e+07 0 e 0 39 41 0 150 1.845 3.200 1 U 1.46e+07 0 e 0 40 41 0 151 3.200 4.197 1 U 1.37e+07 0 e 0 41 38 0 152 1.941 2.258 1 U 1.38e+08 0 e 0 58 56 0 153 1.843 1.924 1 U 4.27e+08 0 e 0 40 39 0 154 1.927 1.664 1 U 9.2e+07 0 e 0 39 43 0 155 1.839 1.644 1 U 4.59e+07 0 e 0 40 43 0 156 1.398 1.759 1 U 3e+07 0 e 0 22 20 0 157 1.422 1.834 1 U 1.39e+07 0 e 0 63 61 0 158 1.665 1.837 1 U 7.91e+07 0 e 0 43 40 0 159 0.878 1.822 1 U 8.33e+08 0 e 0 62 61 0 160 0.820 1.752 1 U 7e+07 0 e 0 21 20 0 161 0.935 2.140 1 U 1e+08 0 e 0 50 49 0 162 1.384 2.955 1 U 1.22e+07 0 e 0 30 33 0 163 1.385 2.815 1 U 3.75e+07 0 e 0 30 34 0 164 0.934 2.822 1 U 9.1e+06 0 e 0 50 34 0 165 0.935 2.947 1 U 2.54e+07 0 e 0 50 33 0 166 1.267 1.611 1 U 6.3e+07 0 e 0 7 6 0 167 0.816 1.115 1 U 4.02e+07 0 e 0 21 23 0 168 1.105 1.401 1 U 1.32e+08 0 e 0 23 22 0 169 1.149 1.425 1 U 8.52e+07 0 e 0 64 63 0 170 2.814 2.946 1 U 3.78e+08 0 e 0 34 33 0 171 3.026 3.171 1 U 2.81e+08 0 e 0 54 53 0 172 2.947 3.204 1 U 1.41e+08 0 e 0 27 26 0 173 3.189 3.281 1 U 4.76e+08 0 e 0 11 10 0 174 3.921 4.385 1 U 3.6e+07 0 e 0 46 45 0 175 8.265 3.191 1 U 6.97e+07 0 e 0 8 11 0 176 3.195 8.408 1 U 1.06e+07 0 e 0 26 28 0 177 1.941 7.244 1 U 9.86e+04 0 e 0 58 12 0 178 2.942 7.242 1 U 1.07e+06 0 e 0 27 12 0 179 1.661 7.242 1 U 4.67e+05 0 e 0 5 15 0 180 1.264 7.243 1 U 5.93e+04 0 e 0 7 15 0 181 1.267 7.632 1 U 6.53e+04 0 e 0 7 14 0 182 1.938 8.297 1 U 9.14e+05 0 e 0 58 51 0 183 1.657 8.017 1 U 4.45e+05 0 e 0 5 18 0 184 0.817 7.632 1 U 1.97e+05 0 e 0 21 14 0 185 1.950 7.633 1 U 4.01e+05 0 e 0 58 14 0 186 2.946 10.125 1 U 4.25e+05 0 e 0 27 13 0 187 1.941 10.123 1 U 2.73e+04 0 e 0 58 13 0 188 4.506 10.123 1 U 3.69e+05 0 e 0 25 13 0 189 10.123 3.196 1 U 2.18e+07 0 e 0 13 26 0 190 1.657 8.429 1 U 2.03e+07 0 e 0 43 37 0 191 1.654 8.611 1 U 1.4e+07 0 e 0 5 3 0 192 3.026 4.197 1 U 3.26e+06 0 e 0 54 38 0 193 1.648 4.198 1 U 2.06e+07 0 e 0 43 38 0 194 2.253 4.501 1 U 8.48e+06 0 e 0 56 55 0 195 3.874 4.122 1 U 2.55e+07 0 e 0 2 1 0 196 3.884 8.611 1 U 3.91e+06 0 e 0 2 3 0 197 4.305 8.602 1 U 4.53e+06 0 e 0 4 3 0 198 3.914 8.429 1 U 2.21e+05 0 e 0 46 37 0 199 1.663 8.260 1 U 1.55e+07 0 e 0 5 8 0 200 3.029 8.096 1 U 5.06e+05 0 e 0 54 31 0 201 1.656 8.239 1 U 8.6e+05 0 e 0 43 44 0 202 3.205 1.686 1 U 3.82e+07 0 e 0 41 43 0 203 1.662 4.300 1 U 2.34e+07 0 e 0 5 4 0 204 3.191 4.107 1 U 3.76e+06 0 e 0 11 19 0 205 2.818 8.240 1 U 2.15e+06 0 e 0 34 44 0 206 1.853 4.194 1 U 2.18e+08 0 e 0 40 38 0 207 1.268 1.680 1 U 1.85e+08 0 e 0 7 5 0 208 7.181 1.651 1 U 1.42e+07 0 e 0 42 43 0 209 4.501 8.098 1 U 2.39e+06 0 e 0 25 31 0 210 1.661 8.096 1 U 5.85e+05 0 e 0 43 31 0 211 4.625 7.670 1 U 1.74e+05 0 e 0 32 35 0 212 1.929 7.179 1 U 1.84e+06 0 e 0 39 42 0 213 1.845 7.179 1 U 1.73e+06 0 e 0 40 42 0 214 1.655 7.179 1 U 4.68e+06 0 e 0 43 42 0 215 3.916 8.408 1 U 5.54e+05 0 e 0 46 28 0 216 1.394 7.626 1 U 3.45e+05 0 e 0 22 14 0 217 4.265 7.661 1 U 1.09e+07 0 e 0 48 47 0 218 1.386 4.506 1 U 9.97e+05 0 e 0 30 25 0 219 3.665 4.266 1 U 3.78e+05 0 e 0 57 48 0 220 2.946 3.664 1 U 1.4e+06 0 e 0 27 57 0 ; 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 2 . . H 1 H . folded 12.0755 ppm . . . 4.85 . . 30607 1 stop_ save_