data_30566 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30566 _Entry.Title ; hGRNA4-28_3s ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-01 _Entry.Accession_date 2019-02-01 _Entry.Last_release_date 2019-03-21 _Entry.Original_release_date 2019-03-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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' 30566 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 M. Dastpeyman M. . . . 30566 2 P. Bansal P. . . . 30566 3 D. Wilson D. . . . 30566 4 A. Loukas A. . . . 30566 5 M. Smout M. . . . 30566 6 N. Daly N. . . . 30566 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CYTOKINE . 30566 'Wound healing agent' . 30566 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30566 spectral_peak_list 1 30566 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 125 30566 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 . . 2020-01-30 . original BMRB . 30566 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6NUG . 30566 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30566 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; hGRN4-28_3s ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'to be published' _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 M. Dastpeyman M. . . . 30566 1 2 P. Bansal P. . . . 30566 1 3 D. Wilson D. . . . 30566 1 4 J. Sotillo J. . . . 30566 1 5 P. Brindley P. . . . 30566 1 6 A. Loukas A. . . . 30566 1 7 M. Smout M. . . . 30566 1 8 N. Daly N. . . . 30566 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30566 _Assembly.ID 1 _Assembly.Name Granulin-4 _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 . . . . . . 30566 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 13 13 SG . . . . . . . . . . . . 30566 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 30566 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 30566 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30566 _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 ; CDMEVSCPDGYTCCRLQSGA WGCC ; _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 284-307' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2588.959 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PEPI na 30566 1 Proepithelin na 30566 1 stop_ 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 . CYS . 30566 1 2 . ASP . 30566 1 3 . MET . 30566 1 4 . GLU . 30566 1 5 . VAL . 30566 1 6 . SER . 30566 1 7 . CYS . 30566 1 8 . PRO . 30566 1 9 . ASP . 30566 1 10 . GLY . 30566 1 11 . TYR . 30566 1 12 . THR . 30566 1 13 . CYS . 30566 1 14 . CYS . 30566 1 15 . ARG . 30566 1 16 . LEU . 30566 1 17 . GLN . 30566 1 18 . SER . 30566 1 19 . GLY . 30566 1 20 . ALA . 30566 1 21 . TRP . 30566 1 22 . GLY . 30566 1 23 . CYS . 30566 1 24 . CYS . 30566 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 . CYS 1 1 30566 1 . ASP 2 2 30566 1 . MET 3 3 30566 1 . GLU 4 4 30566 1 . VAL 5 5 30566 1 . SER 6 6 30566 1 . CYS 7 7 30566 1 . PRO 8 8 30566 1 . ASP 9 9 30566 1 . GLY 10 10 30566 1 . TYR 11 11 30566 1 . THR 12 12 30566 1 . CYS 13 13 30566 1 . CYS 14 14 30566 1 . ARG 15 15 30566 1 . LEU 16 16 30566 1 . GLN 17 17 30566 1 . SER 18 18 30566 1 . GLY 19 19 30566 1 . ALA 20 20 30566 1 . TRP 21 21 30566 1 . GLY 22 22 30566 1 . CYS 23 23 30566 1 . CYS 24 24 30566 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 30566 _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 . . . . . . . . . . . . . 30566 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 30566 _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' . . . . . . . . . . . . . . . . 30566 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30566 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM hGRNA4-28_3s, 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 hGRNA4-28_3s 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30566 1 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 30566 _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 pH 5 . pH 30566 1 pressure 1 . atm 30566 1 temperature 290 . K 30566 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30566 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5PL6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30566 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30566 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30566 _Software.ID 2 _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' . . 30566 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30566 2 . 'structure calculation' 30566 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30566 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30566 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30566 3 . 'data analysis' 30566 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30566 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30566 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30566 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 30566 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30566 _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 . 600 . . . 30566 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 30566 _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 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30566 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30566 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 30566 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30566 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 30566 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30566 1 2 '2D 1H-1H NOESY' . . . 30566 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 2 2 ASP H H 1 6.877 0.001 . . . . . . A 2 ASP H . 30566 1 2 . 1 . 1 2 2 ASP HA H 1 4.409 0.002 . . . . . . A 2 ASP HA . 30566 1 3 . 1 . 1 2 2 ASP HB2 H 1 2.541 0.000 . . . . . . A 2 ASP HB2 . 30566 1 4 . 1 . 1 2 2 ASP HB3 H 1 2.356 0.000 . . . . . . A 2 ASP HB3 . 30566 1 5 . 1 . 1 3 3 MET H H 1 7.957 0.003 . . . . . . A 3 MET H . 30566 1 6 . 1 . 1 3 3 MET HA H 1 4.266 0.000 . . . . . . A 3 MET HA . 30566 1 7 . 1 . 1 3 3 MET HB2 H 1 1.846 0.000 . . . . . . A 3 MET HB2 . 30566 1 8 . 1 . 1 3 3 MET HB3 H 1 1.846 0.000 . . . . . . A 3 MET HB3 . 30566 1 9 . 1 . 1 3 3 MET HG2 H 1 2.397 0.000 . . . . . . A 3 MET HG2 . 30566 1 10 . 1 . 1 3 3 MET HG3 H 1 2.397 0.000 . . . . . . A 3 MET HG3 . 30566 1 11 . 1 . 1 4 4 GLU H H 1 8.479 0.001 . . . . . . A 4 GLU H . 30566 1 12 . 1 . 1 4 4 GLU HA H 1 4.170 0.000 . . . . . . A 4 GLU HA . 30566 1 13 . 1 . 1 4 4 GLU HB2 H 1 1.973 0.000 . . . . . . A 4 GLU HB2 . 30566 1 14 . 1 . 1 4 4 GLU HB3 H 1 2.076 0.000 . . . . . . A 4 GLU HB3 . 30566 1 15 . 1 . 1 4 4 GLU HG2 H 1 2.328 0.000 . . . . . . A 4 GLU HG2 . 30566 1 16 . 1 . 1 4 4 GLU HG3 H 1 2.328 0.000 . . . . . . A 4 GLU HG3 . 30566 1 17 . 1 . 1 5 5 VAL H H 1 7.595 0.002 . . . . . . A 5 VAL H . 30566 1 18 . 1 . 1 5 5 VAL HA H 1 4.101 0.000 . . . . . . A 5 VAL HA . 30566 1 19 . 1 . 1 5 5 VAL HB H 1 1.939 0.000 . . . . . . A 5 VAL HB . 30566 1 20 . 1 . 1 5 5 VAL HG11 H 1 0.896 0.000 . . . . . . A 5 VAL HG11 . 30566 1 21 . 1 . 1 5 5 VAL HG12 H 1 0.896 0.000 . . . . . . A 5 VAL HG12 . 30566 1 22 . 1 . 1 5 5 VAL HG13 H 1 0.896 0.000 . . . . . . A 5 VAL HG13 . 30566 1 23 . 1 . 1 5 5 VAL HG21 H 1 0.858 0.000 . . . . . . A 5 VAL HG21 . 30566 1 24 . 1 . 1 5 5 VAL HG22 H 1 0.858 0.000 . . . . . . A 5 VAL HG22 . 30566 1 25 . 1 . 1 5 5 VAL HG23 H 1 0.858 0.000 . . . . . . A 5 VAL HG23 . 30566 1 26 . 1 . 1 6 6 SER H H 1 8.443 0.020 . . . . . . A 6 SER H . 30566 1 27 . 1 . 1 6 6 SER HA H 1 4.548 0.000 . . . . . . A 6 SER HA . 30566 1 28 . 1 . 1 6 6 SER HB2 H 1 3.727 0.000 . . . . . . A 6 SER HB2 . 30566 1 29 . 1 . 1 6 6 SER HB3 H 1 3.812 0.000 . . . . . . A 6 SER HB3 . 30566 1 30 . 1 . 1 7 7 CYS H H 1 8.743 0.000 . . . . . . A 7 CYS H . 30566 1 31 . 1 . 1 7 7 CYS HA H 1 5.195 0.002 . . . . . . A 7 CYS HA . 30566 1 32 . 1 . 1 7 7 CYS HB2 H 1 2.595 0.000 . . . . . . A 7 CYS HB2 . 30566 1 33 . 1 . 1 7 7 CYS HB3 H 1 2.838 0.000 . . . . . . A 7 CYS HB3 . 30566 1 34 . 1 . 1 8 8 PRO HA H 1 4.566 0.001 . . . . . . A 8 PRO HA . 30566 1 35 . 1 . 1 8 8 PRO HB2 H 1 2.375 0.000 . . . . . . A 8 PRO HB2 . 30566 1 36 . 1 . 1 8 8 PRO HB3 H 1 1.980 0.003 . . . . . . A 8 PRO HB3 . 30566 1 37 . 1 . 1 8 8 PRO HG2 H 1 1.876 0.000 . . . . . . A 8 PRO HG2 . 30566 1 38 . 1 . 1 8 8 PRO HG3 H 1 1.769 0.004 . . . . . . A 8 PRO HG3 . 30566 1 39 . 1 . 1 8 8 PRO HD2 H 1 3.218 0.001 . . . . . . A 8 PRO HD2 . 30566 1 40 . 1 . 1 8 8 PRO HD3 H 1 3.868 0.000 . . . . . . A 8 PRO HD3 . 30566 1 41 . 1 . 1 9 9 ASP H H 1 8.494 0.000 . . . . . . A 9 ASP H . 30566 1 42 . 1 . 1 9 9 ASP HA H 1 4.454 0.000 . . . . . . A 9 ASP HA . 30566 1 43 . 1 . 1 9 9 ASP HB2 H 1 2.710 0.000 . . . . . . A 9 ASP HB2 . 30566 1 44 . 1 . 1 9 9 ASP HB3 H 1 2.710 0.000 . . . . . . A 9 ASP HB3 . 30566 1 45 . 1 . 1 10 10 GLY H H 1 8.825 0.000 . . . . . . A 10 GLY H . 30566 1 46 . 1 . 1 10 10 GLY HA2 H 1 4.171 0.000 . . . . . . A 10 GLY HA2 . 30566 1 47 . 1 . 1 10 10 GLY HA3 H 1 3.520 0.000 . . . . . . A 10 GLY HA3 . 30566 1 48 . 1 . 1 11 11 TYR H H 1 8.210 0.001 . . . . . . A 11 TYR H . 30566 1 49 . 1 . 1 11 11 TYR HA H 1 4.953 0.000 . . . . . . A 11 TYR HA . 30566 1 50 . 1 . 1 11 11 TYR HB2 H 1 2.889 0.004 . . . . . . A 11 TYR HB2 . 30566 1 51 . 1 . 1 11 11 TYR HB3 H 1 2.972 0.005 . . . . . . A 11 TYR HB3 . 30566 1 52 . 1 . 1 11 11 TYR HD1 H 1 6.882 0.002 . . . . . . A 11 TYR HD1 . 30566 1 53 . 1 . 1 11 11 TYR HD2 H 1 6.882 0.002 . . . . . . A 11 TYR HD2 . 30566 1 54 . 1 . 1 11 11 TYR HE1 H 1 6.793 0.003 . . . . . . A 11 TYR HE1 . 30566 1 55 . 1 . 1 11 11 TYR HE2 H 1 6.793 0.003 . . . . . . A 11 TYR HE2 . 30566 1 56 . 1 . 1 12 12 THR H H 1 9.527 0.001 . . . . . . A 12 THR H . 30566 1 57 . 1 . 1 12 12 THR HA H 1 4.693 0.000 . . . . . . A 12 THR HA . 30566 1 58 . 1 . 1 12 12 THR HB H 1 4.045 0.000 . . . . . . A 12 THR HB . 30566 1 59 . 1 . 1 12 12 THR HG21 H 1 1.286 0.000 . . . . . . A 12 THR HG21 . 30566 1 60 . 1 . 1 12 12 THR HG22 H 1 1.286 0.000 . . . . . . A 12 THR HG22 . 30566 1 61 . 1 . 1 12 12 THR HG23 H 1 1.286 0.000 . . . . . . A 12 THR HG23 . 30566 1 62 . 1 . 1 13 13 CYS H H 1 8.904 0.000 . . . . . . A 13 CYS H . 30566 1 63 . 1 . 1 13 13 CYS HA H 1 5.312 0.000 . . . . . . A 13 CYS HA . 30566 1 64 . 1 . 1 13 13 CYS HB2 H 1 3.286 0.000 . . . . . . A 13 CYS HB2 . 30566 1 65 . 1 . 1 13 13 CYS HB3 H 1 3.286 0.000 . . . . . . A 13 CYS HB3 . 30566 1 66 . 1 . 1 14 14 CYS H H 1 9.378 0.001 . . . . . . A 14 CYS H . 30566 1 67 . 1 . 1 14 14 CYS HA H 1 5.179 0.000 . . . . . . A 14 CYS HA . 30566 1 68 . 1 . 1 14 14 CYS HB2 H 1 3.108 0.000 . . . . . . A 14 CYS HB2 . 30566 1 69 . 1 . 1 14 14 CYS HB3 H 1 3.461 0.000 . . . . . . A 14 CYS HB3 . 30566 1 70 . 1 . 1 15 15 ARG H H 1 8.728 0.001 . . . . . . A 15 ARG H . 30566 1 71 . 1 . 1 15 15 ARG HA H 1 3.899 0.001 . . . . . . A 15 ARG HA . 30566 1 72 . 1 . 1 15 15 ARG HB2 H 1 1.343 0.000 . . . . . . A 15 ARG HB2 . 30566 1 73 . 1 . 1 15 15 ARG HB3 H 1 0.950 0.000 . . . . . . A 15 ARG HB3 . 30566 1 74 . 1 . 1 15 15 ARG HG2 H 1 0.685 0.000 . . . . . . A 15 ARG HG2 . 30566 1 75 . 1 . 1 15 15 ARG HG3 H 1 0.685 0.000 . . . . . . A 15 ARG HG3 . 30566 1 76 . 1 . 1 16 16 LEU H H 1 8.828 0.002 . . . . . . A 16 LEU H . 30566 1 77 . 1 . 1 16 16 LEU HA H 1 4.379 0.000 . . . . . . A 16 LEU HA . 30566 1 78 . 1 . 1 16 16 LEU HB2 H 1 1.714 0.000 . . . . . . A 16 LEU HB2 . 30566 1 79 . 1 . 1 16 16 LEU HB3 H 1 1.714 0.000 . . . . . . A 16 LEU HB3 . 30566 1 80 . 1 . 1 16 16 LEU HG H 1 1.577 0.000 . . . . . . A 16 LEU HG . 30566 1 81 . 1 . 1 16 16 LEU HD11 H 1 0.840 0.004 . . . . . . A 16 LEU HD11 . 30566 1 82 . 1 . 1 16 16 LEU HD12 H 1 0.840 0.004 . . . . . . A 16 LEU HD12 . 30566 1 83 . 1 . 1 16 16 LEU HD13 H 1 0.840 0.004 . . . . . . A 16 LEU HD13 . 30566 1 84 . 1 . 1 16 16 LEU HD21 H 1 0.840 0.004 . . . . . . A 16 LEU HD21 . 30566 1 85 . 1 . 1 16 16 LEU HD22 H 1 0.840 0.004 . . . . . . A 16 LEU HD22 . 30566 1 86 . 1 . 1 16 16 LEU HD23 H 1 0.840 0.004 . . . . . . A 16 LEU HD23 . 30566 1 87 . 1 . 1 17 17 GLN H H 1 9.005 0.001 . . . . . . A 17 GLN H . 30566 1 88 . 1 . 1 17 17 GLN HA H 1 3.948 0.000 . . . . . . A 17 GLN HA . 30566 1 89 . 1 . 1 17 17 GLN HB2 H 1 2.091 0.000 . . . . . . A 17 GLN HB2 . 30566 1 90 . 1 . 1 17 17 GLN HB3 H 1 2.091 0.000 . . . . . . A 17 GLN HB3 . 30566 1 91 . 1 . 1 17 17 GLN HG2 H 1 2.454 0.000 . . . . . . A 17 GLN HG2 . 30566 1 92 . 1 . 1 17 17 GLN HG3 H 1 2.454 0.000 . . . . . . A 17 GLN HG3 . 30566 1 93 . 1 . 1 18 18 SER H H 1 7.747 0.003 . . . . . . A 18 SER H . 30566 1 94 . 1 . 1 18 18 SER HA H 1 4.215 0.000 . . . . . . A 18 SER HA . 30566 1 95 . 1 . 1 18 18 SER HB2 H 1 4.050 0.000 . . . . . . A 18 SER HB2 . 30566 1 96 . 1 . 1 18 18 SER HB3 H 1 3.882 0.000 . . . . . . A 18 SER HB3 . 30566 1 97 . 1 . 1 19 19 GLY H H 1 8.056 0.003 . . . . . . A 19 GLY H . 30566 1 98 . 1 . 1 19 19 GLY HA2 H 1 4.403 0.000 . . . . . . A 19 GLY HA2 . 30566 1 99 . 1 . 1 19 19 GLY HA3 H 1 3.342 0.000 . . . . . . A 19 GLY HA3 . 30566 1 100 . 1 . 1 20 20 ALA H H 1 7.319 0.001 . . . . . . A 20 ALA H . 30566 1 101 . 1 . 1 20 20 ALA HA H 1 4.361 0.000 . . . . . . A 20 ALA HA . 30566 1 102 . 1 . 1 20 20 ALA HB1 H 1 1.343 0.000 . . . . . . A 20 ALA HB1 . 30566 1 103 . 1 . 1 20 20 ALA HB2 H 1 1.343 0.000 . . . . . . A 20 ALA HB2 . 30566 1 104 . 1 . 1 20 20 ALA HB3 H 1 1.343 0.000 . . . . . . A 20 ALA HB3 . 30566 1 105 . 1 . 1 21 21 TRP H H 1 8.477 0.001 . . . . . . A 21 TRP H . 30566 1 106 . 1 . 1 21 21 TRP HA H 1 5.009 0.001 . . . . . . A 21 TRP HA . 30566 1 107 . 1 . 1 21 21 TRP HB2 H 1 3.259 0.001 . . . . . . A 21 TRP HB2 . 30566 1 108 . 1 . 1 21 21 TRP HB3 H 1 3.023 0.001 . . . . . . A 21 TRP HB3 . 30566 1 109 . 1 . 1 21 21 TRP HD1 H 1 7.367 0.000 . . . . . . A 21 TRP HD1 . 30566 1 110 . 1 . 1 21 21 TRP HE1 H 1 10.277 0.002 . . . . . . A 21 TRP HE1 . 30566 1 111 . 1 . 1 21 21 TRP HE3 H 1 7.566 0.004 . . . . . . A 21 TRP HE3 . 30566 1 112 . 1 . 1 21 21 TRP HZ2 H 1 7.506 0.002 . . . . . . A 21 TRP HZ2 . 30566 1 113 . 1 . 1 21 21 TRP HZ3 H 1 6.986 0.000 . . . . . . A 21 TRP HZ3 . 30566 1 114 . 1 . 1 21 21 TRP HH2 H 1 7.233 0.000 . . . . . . A 21 TRP HH2 . 30566 1 115 . 1 . 1 22 22 GLY H H 1 9.375 0.001 . . . . . . A 22 GLY H . 30566 1 116 . 1 . 1 22 22 GLY HA2 H 1 3.780 0.000 . . . . . . A 22 GLY HA2 . 30566 1 117 . 1 . 1 22 22 GLY HA3 H 1 4.483 0.000 . . . . . . A 22 GLY HA3 . 30566 1 118 . 1 . 1 23 23 CYS H H 1 8.572 0.000 . . . . . . A 23 CYS H . 30566 1 119 . 1 . 1 23 23 CYS HA H 1 5.482 0.001 . . . . . . A 23 CYS HA . 30566 1 120 . 1 . 1 23 23 CYS HB2 H 1 2.729 0.000 . . . . . . A 23 CYS HB2 . 30566 1 121 . 1 . 1 23 23 CYS HB3 H 1 2.729 0.000 . . . . . . A 23 CYS HB3 . 30566 1 122 . 1 . 1 24 24 CYS H H 1 9.750 0.001 . . . . . . A 24 CYS H . 30566 1 123 . 1 . 1 24 24 CYS HA H 1 4.868 0.000 . . . . . . A 24 CYS HA . 30566 1 124 . 1 . 1 24 24 CYS HB2 H 1 2.995 0.000 . . . . . . A 24 CYS HB2 . 30566 1 125 . 1 . 1 24 24 CYS HB3 H 1 3.121 0.000 . . . . . . A 24 CYS HB3 . 30566 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 30566 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _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 # INAME 1 H # INAME 2 h # CYANAFORMAT Hh 1 4.101 7.594 1 T 4.091e+03 0.00e+00 a 0 61 59 0 2 1.939 7.595 1 T 1.235e+04 0.00e+00 a 0 63 59 0 3 0.896 7.595 1 T 1.151e+04 0.00e+00 a 0 64 59 0 4 4.171 7.595 1 T 1.633e+03 0.00e+00 a 0 0 0 0 5 0.877 4.100 1 T 3.153e+04 0.00e+00 a 0 0 0 0 6 0.876 1.938 1 T 1.148e+04 0.00e+00 a 0 0 0 0 7 1.940 0.877 1 T 8.346e+03 0.00e+00 a 0 0 0 0 8 4.103 0.896 1 T 1.523e+04 0.00e+00 a 0 0 0 0 9 4.103 0.859 1 T 1.467e+04 0.00e+00 a 0 0 0 0 10 4.103 1.940 1 T 6.935e+03 0.00e+00 a 0 0 0 0 11 0.858 7.592 1 T 1.376e+04 0.00e+00 a 0 65 59 0 12 4.171 1.971 1 T 1.621e+03 0.00e+00 a 0 0 0 0 13 4.170 2.079 1 T 9.008e+03 0.00e+00 a 0 0 0 0 14 4.171 2.327 1 T 3.556e+03 0.00e+00 a 0 0 0 0 15 4.170 8.478 1 T 2.548e+04 0.00e+00 a 0 45 43 0 16 2.328 8.478 1 T 8.630e+03 0.00e+00 a 0 53 43 0 17 1.973 8.480 1 T 1.335e+04 0.00e+00 a 0 47 43 0 18 2.076 8.479 1 T 8.306e+03 0.00e+00 a 0 48 43 0 19 1.973 4.171 1 T 5.161e+03 0.00e+00 a 0 0 0 0 20 2.328 4.174 1 T 7.736e+03 0.00e+00 a 0 0 0 0 21 4.266 7.959 1 T 1.312e+04 0.00e+00 a 0 26 24 0 22 4.266 8.478 1 T 2.717e+04 0.00e+00 a 0 0 0 0 23 4.455 8.494 1 T 7.040e+03 0.00e+00 a 0 117 115 0 24 2.397 7.958 1 T 9.460e+03 0.00e+00 a 0 34 24 0 25 1.846 7.959 1 T 1.356e+04 0.00e+00 a 0 30 24 0 26 4.268 2.398 1 T 5.379e+02 0.00e+00 a 0 0 0 0 27 4.263 1.847 1 T 4.104e+03 0.00e+00 a 0 0 0 0 28 1.845 2.399 1 T 9.442e+02 0.00e+00 a 0 0 0 0 29 2.396 1.847 1 T -2.328e+03 0.00e+00 a 0 0 0 0 30 1.843 4.263 1 T 3.653e+03 0.00e+00 a 0 0 0 0 31 4.411 6.876 1 T 4.704e+03 0.00e+00 a 0 14 12 0 32 2.356 6.878 1 T 7.334e+03 0.00e+00 a 0 17 12 0 33 2.541 6.878 1 T 4.526e+03 0.00e+00 a 0 16 12 0 34 4.413 2.535 1 T 7.014e+03 0.00e+00 a 0 0 0 0 35 4.411 2.359 1 T 1.504e+04 0.00e+00 a 0 0 0 0 36 4.406 7.958 1 T 2.355e+04 0.00e+00 a 0 0 0 0 37 2.354 7.960 1 T 1.263e+04 0.00e+00 a 0 0 0 0 38 4.101 8.430 1 T 4.038e+04 0.00e+00 a 0 0 0 0 39 4.549 3.728 1 T 2.173e+04 0.00e+00 a 0 0 0 0 40 4.548 3.812 1 T 4.392e+03 0.00e+00 a 0 0 0 0 41 4.548 8.431 1 T 7.132e+03 0.00e+00 a 0 79 77 0 42 3.812 8.432 1 T 8.598e+03 0.00e+00 a 0 82 77 0 43 3.727 8.432 1 T 1.402e+04 0.00e+00 a 0 81 77 0 44 0.859 8.432 1 T 9.782e+03 0.00e+00 a 0 0 0 0 45 4.548 8.744 1 T 2.906e+04 0.00e+00 a 0 0 0 0 46 5.192 8.744 1 T 1.592e+04 0.00e+00 a 0 90 88 0 47 2.838 8.743 1 T 2.163e+03 0.00e+00 a 0 93 88 0 48 2.595 8.743 1 T 1.802e+04 0.00e+00 a 0 92 88 0 49 5.192 2.594 1 T 7.646e+03 0.00e+00 a 0 0 0 0 50 5.193 2.836 1 T -2.629e+03 0.00e+00 a 0 0 0 0 51 2.594 2.836 1 T 1.033e+04 0.00e+00 a 0 0 0 0 52 2.838 2.591 1 T 8.956e+04 0.00e+00 a 0 0 0 0 53 3.870 3.215 1 T 6.267e+04 0.00e+00 a 0 112 103 0 54 5.196 3.217 1 T 1.272e+04 0.00e+00 a 0 0 0 0 55 3.868 1.974 1 T 3.899e+03 0.00e+00 a 0 0 0 0 56 3.866 1.887 1 T 8.244e+03 0.00e+00 a 0 0 0 0 57 3.869 1.754 1 T 8.880e+03 0.00e+00 a 0 0 0 0 58 3.216 3.867 1 T 6.824e+04 0.00e+00 a 0 0 0 0 59 2.894 6.882 1 T 6.713e+03 0.00e+00 a 0 0 0 0 60 2.976 6.883 1 T 4.405e+03 0.00e+00 a 0 0 0 0 61 2.891 8.210 1 T 3.393e+03 0.00e+00 a 0 138 134 0 62 2.976 8.211 1 T 8.167e+03 0.00e+00 a 0 139 134 0 63 4.953 8.209 1 T 4.907e+03 0.00e+00 a 0 136 134 0 64 6.883 8.211 1 T 2.540e+03 0.00e+00 a 0 0 0 0 65 8.208 6.884 1 T 2.831e+02 0.00e+00 a 0 0 0 0 66 6.790 6.880 1 T 4.099e+05 0.00e+00 a 0 142 141 0 67 4.953 2.891 1 T 1.020e+04 0.00e+00 a 0 0 0 0 68 4.955 2.974 1 T 6.373e+03 0.00e+00 a 0 0 0 0 69 4.937 6.875 1 T 1.732e+04 0.00e+00 a 0 0 0 0 70 4.943 9.530 1 T 2.281e+04 0.00e+00 a 0 0 0 0 71 2.886 9.535 1 T 7.564e+03 0.00e+00 a 0 0 0 0 72 4.045 9.528 1 T 2.172e+03 0.00e+00 a 0 162 158 0 73 4.693 9.528 1 T 4.262e+03 0.00e+00 a 0 160 158 0 74 1.284 4.045 1 T 3.725e+04 0.00e+00 a 0 0 0 0 75 4.047 1.282 1 T 4.583e+04 0.00e+00 a 0 0 0 0 76 4.694 1.282 1 T 1.038e+04 0.00e+00 a 0 0 0 0 77 1.286 9.525 1 T 1.235e+04 0.00e+00 a 0 163 158 0 78 5.312 8.904 1 T 1.355e+04 0.00e+00 a 0 174 172 0 79 3.286 8.904 1 T 3.529e+04 0.00e+00 a 0 178 172 0 80 4.696 8.906 1 T 6.011e+04 0.00e+00 a 0 0 0 0 81 4.047 8.906 1 T 1.475e+04 0.00e+00 a 0 0 0 0 82 1.286 8.904 1 T 1.776e+04 0.00e+00 a 0 0 0 0 83 5.315 3.286 1 T 7.760e+03 0.00e+00 a 0 0 0 0 84 5.311 9.377 1 T 4.515e+04 0.00e+00 a 0 0 0 0 85 5.179 9.378 1 T 9.847e+03 0.00e+00 a 0 185 183 0 86 3.461 9.378 1 T 5.498e+02 0.00e+00 a 0 188 183 0 87 3.108 9.379 1 T 4.130e+03 0.00e+00 a 0 187 183 0 88 5.180 3.463 1 T 8.985e+03 0.00e+00 a 0 0 0 0 89 5.181 3.105 1 T 7.070e+03 0.00e+00 a 0 0 0 0 90 5.484 9.378 1 T 7.771e+03 0.00e+00 a 0 0 0 0 91 5.180 8.726 1 T 2.301e+04 0.00e+00 a 0 0 0 0 92 3.900 8.727 1 T 5.790e+02 0.00e+00 a 0 196 194 0 93 0.685 8.728 1 T -4.090e+03 0.00e+00 a 0 204 194 0 94 0.950 8.727 1 T 1.239e+04 0.00e+00 a 0 199 194 0 95 1.343 8.729 1 T 1.413e+04 0.00e+00 a 0 198 194 0 96 3.896 6.686 1 T 1.598e+03 0.00e+00 a 0 0 0 0 97 2.963 6.687 1 T 2.419e+03 0.00e+00 a 0 0 0 0 98 1.344 6.688 1 T 3.598e+03 0.00e+00 a 0 0 0 0 99 0.951 6.686 1 T 5.856e+03 0.00e+00 a 0 0 0 0 100 0.686 6.685 1 T 9.702e+02 0.00e+00 a 0 0 0 0 101 0.682 3.904 1 T 6.137e+03 0.00e+00 a 0 0 0 0 102 0.944 3.891 1 T 1.213e+04 0.00e+00 a 0 0 0 0 103 1.354 3.894 1 T 1.227e+04 0.00e+00 a 0 0 0 0 104 3.894 0.951 1 T 1.295e+04 0.00e+00 a 0 0 0 0 105 3.104 8.729 1 T 1.356e+04 0.00e+00 a 0 0 0 0 106 3.900 8.827 1 T 4.173e+04 0.00e+00 a 0 0 0 0 107 1.577 8.828 1 T 8.430e+03 0.00e+00 a 0 229 221 0 108 0.844 8.832 1 T 2.396e+04 0.00e+00 a 0 240 221 0 109 1.343 7.319 1 T 1.612e+04 0.00e+00 a 0 283 280 0 110 1.714 8.827 1 T 1.929e+04 0.00e+00 a 0 227 221 0 111 4.379 8.828 1 T 1.827e+04 0.00e+00 a 0 223 221 0 112 4.376 0.837 1 T 2.550e+04 0.00e+00 a 0 0 0 0 113 1.341 8.831 1 T 9.564e+03 0.00e+00 a 0 0 0 0 114 4.380 9.005 1 T 6.030e+04 0.00e+00 a 0 0 0 0 115 3.948 9.006 1 T 2.020e+04 0.00e+00 a 0 245 243 0 116 3.948 2.089 1 T 1.424e+04 0.00e+00 a 0 0 0 0 117 3.950 2.455 1 T 2.120e+03 0.00e+00 a 0 0 0 0 118 2.454 9.006 1 T 9.410e+03 0.00e+00 a 0 253 243 0 119 2.091 9.006 1 T 6.328e+04 0.00e+00 a 0 249 243 0 120 1.699 9.007 1 T 3.152e+04 0.00e+00 a 0 0 0 0 121 0.835 9.004 1 T 1.744e+04 0.00e+00 a 0 0 0 0 122 1.698 7.742 1 T 2.168e+04 0.00e+00 a 0 0 0 0 123 2.090 7.743 1 T 1.057e+04 0.00e+00 a 0 0 0 0 124 4.215 7.745 1 T 1.672e+04 0.00e+00 a 0 264 262 0 125 4.050 7.745 1 T 1.432e+04 0.00e+00 a 0 266 262 0 126 3.882 7.745 1 T 2.472e+04 0.00e+00 a 0 267 262 0 127 4.215 4.049 1 T 1.139e+04 0.00e+00 a 0 0 0 0 128 4.215 3.881 1 T 1.843e+04 0.00e+00 a 0 0 0 0 129 4.051 4.214 1 T 4.795e+04 0.00e+00 a 0 0 0 0 130 3.883 4.215 1 T 3.523e+04 0.00e+00 a 0 0 0 0 131 3.882 4.051 1 T 1.163e+05 0.00e+00 a 0 0 0 0 132 4.048 3.881 1 T 1.707e+05 0.00e+00 a 0 0 0 0 133 5.010 8.477 1 T 8.342e+03 0.00e+00 a 0 292 290 0 134 3.023 8.478 1 T 2.363e+04 0.00e+00 a 0 295 290 0 135 3.258 8.476 1 T 7.530e+03 0.00e+00 a 0 294 290 0 136 5.015 3.256 1 T 6.227e+03 0.00e+00 a 0 0 0 0 137 5.012 3.021 1 T 7.762e+03 0.00e+00 a 0 0 0 0 138 3.021 7.366 1 T 3.040e+04 0.00e+00 a 0 0 0 0 139 3.259 7.368 1 T 8.330e+03 0.00e+00 a 0 0 0 0 140 7.367 10.279 1 T 5.654e+04 0.00e+00 a 0 303 307 0 141 7.233 7.508 1 T 5.330e+04 0.00e+00 a 0 311 310 0 142 6.986 7.508 1 T 1.601e+03 0.00e+00 a 0 308 310 0 143 6.985 7.236 1 T 5.085e+04 0.00e+00 a 0 0 0 0 144 7.504 7.233 1 T 1.007e+05 0.00e+00 a 0 0 0 0 145 7.234 7.567 1 T 7.777e+03 0.00e+00 a 0 0 0 0 146 6.981 7.566 1 T 7.106e+04 0.00e+00 a 0 0 0 0 147 7.569 6.979 1 T 2.329e+04 0.00e+00 a 0 0 0 0 148 7.234 6.982 1 T 4.315e+04 0.00e+00 a 0 0 0 0 149 5.009 7.562 1 T 2.390e+03 0.00e+00 a 0 0 0 0 150 3.261 7.565 1 T 5.068e+03 0.00e+00 a 0 0 0 0 151 3.022 7.572 1 T 1.140e+04 0.00e+00 a 0 0 0 0 152 3.258 9.374 1 T 1.325e+04 0.00e+00 a 0 0 0 0 153 4.483 9.375 1 T 5.633e+03 0.00e+00 a 0 317 314 0 154 3.780 9.376 1 T 1.550e+04 0.00e+00 a 0 316 314 0 155 5.008 9.374 1 T 4.459e+04 0.00e+00 a 0 0 0 0 156 5.009 8.827 1 T 6.094e+03 0.00e+00 a 0 0 0 0 157 4.487 8.571 1 T 7.287e+03 0.00e+00 a 0 0 0 0 158 3.777 8.571 1 T 1.185e+04 0.00e+00 a 0 0 0 0 159 5.481 8.572 1 T 8.426e+03 0.00e+00 a 0 323 321 0 160 2.728 8.573 1 T 1.605e+04 0.00e+00 a 0 327 321 0 161 0.834 8.574 1 T 1.057e+04 0.00e+00 a 0 0 0 0 162 0.839 9.376 1 T 1.026e+04 0.00e+00 a 0 0 0 0 163 5.481 9.750 1 T 2.516e+04 0.00e+00 a 0 0 0 0 164 4.868 9.748 1 T 1.345e+04 0.00e+00 a 0 334 332 0 165 5.482 2.729 1 T 3.236e+04 0.00e+00 a 0 0 0 0 166 2.725 5.483 1 T 1.342e+04 0.00e+00 a 0 0 0 0 167 3.121 9.752 1 T 1.059e+04 0.00e+00 a 0 337 332 0 168 2.995 9.751 1 T 2.847e+03 0.00e+00 a 0 336 332 0 169 1.342 8.475 1 T 1.794e+04 0.00e+00 a 0 0 0 0 170 4.361 7.318 1 T 1.312e+04 0.00e+00 a 0 282 280 0 171 3.947 7.747 1 T 1.012e+04 0.00e+00 a 0 0 0 0 172 4.403 8.054 1 T 6.630e+03 0.00e+00 a 0 275 273 0 173 3.882 8.828 1 T 3.100e+04 0.00e+00 a 0 0 0 0 174 3.342 8.054 1 T 1.774e+04 0.00e+00 a 0 276 273 0 175 4.362 8.475 1 T 3.262e+04 0.00e+00 a 0 0 0 0 176 3.520 8.825 1 T 1.817e+04 0.00e+00 a 0 130 127 0 177 4.171 8.825 1 T 1.591e+04 0.00e+00 a 0 129 127 0 178 2.710 8.494 1 T 4.678e+04 0.00e+00 a 0 121 115 0 179 3.518 8.213 1 T 1.088e+04 0.00e+00 a 0 0 0 0 180 4.454 8.826 1 T 4.833e+04 0.00e+00 a 0 0 0 0 181 4.404 7.318 1 T 6.311e+03 0.00e+00 a 0 0 0 0 182 4.456 2.715 1 T 4.324e+04 0.00e+00 a 0 0 0 0 183 4.357 1.346 1 T 3.220e+04 0.00e+00 a 0 0 0 0 184 1.578 0.842 1 T 8.860e+04 0.00e+00 a 0 0 0 0 185 1.704 0.841 1 T 5.377e+04 0.00e+00 a 0 0 0 0 186 0.839 1.578 1 T 2.949e+04 0.00e+00 a 0 0 0 0 187 0.840 1.706 1 T 4.261e+04 0.00e+00 a 0 0 0 0 188 0.687 0.948 1 T 5.039e+04 0.00e+00 a 0 0 0 0 189 0.952 0.689 1 T 2.944e+04 0.00e+00 a 0 0 0 0 190 2.463 0.947 1 T 7.363e+03 0.00e+00 a 0 0 0 0 191 3.108 3.468 1 T 8.346e+04 0.00e+00 a 0 0 0 0 192 3.463 3.100 1 T 1.010e+05 0.00e+00 a 0 0 0 0 193 4.182 3.517 1 T -9.253e+03 0.00e+00 a 0 0 0 0 194 3.519 4.176 1 T -9.742e+03 0.00e+00 a 0 0 0 0 195 4.401 3.343 1 T 1.319e+04 0.00e+00 a 0 0 0 0 196 3.342 4.398 1 T 1.034e+04 0.00e+00 a 0 0 0 0 197 3.779 4.500 1 T 2.540e+04 0.00e+00 a 0 0 0 0 198 5.006 3.898 1 T 1.420e+04 0.00e+00 a 0 0 0 0 199 4.692 4.045 1 T 1.937e+04 0.00e+00 a 0 0 0 0 200 4.376 1.709 1 T 1.199e+04 0.00e+00 a 0 0 0 0 201 4.376 1.736 1 T 1.593e+04 0.00e+00 a 0 0 0 0 202 4.377 1.683 1 T 1.852e+04 0.00e+00 a 0 0 0 0 203 5.320 5.482 1 T 1.261e+04 0.00e+00 a 0 0 0 0 204 9.529 9.751 1 T 8.786e+03 0.00e+00 a 0 0 0 0 205 9.754 9.532 1 T 1.203e+04 0.00e+00 a 0 0 0 0 206 3.898 9.378 1 T 8.319e+03 0.00e+00 a 0 0 0 0 207 7.320 8.059 1 T 2.253e+04 0.00e+00 a 0 0 0 0 208 8.057 7.317 1 T 1.916e+04 0.00e+00 a 0 0 0 0 209 7.751 8.059 1 T 1.265e+04 0.00e+00 a 0 0 0 0 210 8.046 7.743 1 T 1.728e+04 0.00e+00 a 0 0 0 0 211 7.599 8.479 1 T 2.256e+04 0.00e+00 a 0 0 0 0 212 8.480 7.598 1 T 1.773e+04 0.00e+00 a 0 0 0 0 213 7.504 10.275 1 T 2.951e+04 0.00e+00 a 0 310 307 0 214 7.503 7.564 1 T 7.530e+03 0.00e+00 a 0 310 304 0 215 8.209 8.826 1 T 1.961e+04 0.00e+00 a 0 0 0 0 216 8.827 8.209 1 T 1.123e+04 0.00e+00 a 0 0 0 0 217 9.005 7.744 1 T 1.877e+04 0.00e+00 a 0 0 0 0 218 9.376 7.561 1 T -5.402e+03 0.00e+00 a 0 0 0 0 219 7.562 9.377 1 T 9.738e+03 0.00e+00 a 0 0 0 0 220 7.748 9.005 1 T 1.607e+04 0.00e+00 a 0 0 0 0 221 7.609 8.982 1 T 1.269e+04 0.00e+00 a 0 0 0 0 222 1.765 6.879 1 T 4.427e+03 0.00e+00 a 0 0 0 0 223 1.983 6.881 1 T 2.776e+03 0.00e+00 a 0 0 0 0 224 1.340 0.944 1 T 5.687e+04 0.00e+00 a 0 0 0 0 225 1.347 0.839 1 T 1.907e+04 0.00e+00 a 0 0 0 0 226 2.345 2.537 1 T 1.388e+05 0.00e+00 a 0 0 0 0 227 2.312 2.457 1 T 1.090e+05 0.00e+00 a 0 0 0 0 228 2.456 2.315 1 T 1.017e+05 0.00e+00 a 0 0 0 0 229 2.545 2.353 1 T 1.255e+05 0.00e+00 a 0 0 0 0 230 2.373 1.870 1 T 1.483e+04 0.00e+00 a 0 0 0 0 231 2.403 1.854 1 T 6.180e+03 0.00e+00 a 0 0 0 0 232 2.366 1.994 1 T 3.280e+04 0.00e+00 a 0 0 0 0 233 2.342 1.974 1 T 2.239e+04 0.00e+00 a 0 0 0 0 234 2.457 2.105 1 T 1.166e+04 0.00e+00 a 0 0 0 0 235 2.510 2.149 1 T 6.192e+03 0.00e+00 a 0 0 0 0 236 2.461 2.075 1 T -8.393e+03 0.00e+00 a 0 0 0 0 237 2.467 2.035 1 T 7.556e+03 0.00e+00 a 0 0 0 0 238 2.333 2.088 1 T 1.679e+04 0.00e+00 a 0 0 0 0 239 2.731 2.971 1 T 2.779e+04 0.00e+00 a 0 0 0 0 240 2.851 3.088 1 T 3.923e+04 0.00e+00 a 0 0 0 0 241 3.021 3.250 1 T 7.654e+04 0.00e+00 a 0 0 0 0 242 2.992 3.124 1 T 1.940e+05 0.00e+00 a 0 0 0 0 243 2.857 2.952 1 T 2.064e+05 0.00e+00 a 0 0 0 0 244 2.730 2.884 1 T 1.552e+04 0.00e+00 a 0 0 0 0 245 2.733 3.218 1 T 3.932e+03 0.00e+00 a 0 0 0 0 246 7.951 8.480 1 T 2.303e+03 0.00e+00 a 0 0 0 0 247 8.485 7.955 1 T 8.525e+03 0.00e+00 a 0 0 0 0 248 8.478 7.366 1 T 2.815e+04 0.00e+00 a 0 77 0 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 . aliased 11.98 ppm . . . 4.87 . . 30566 1 stop_ save_