data_30747 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30747 _Entry.Title ; Solution NMR structure of the orbitide xanthoxycyclin D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-28 _Entry.Accession_date 2020-04-28 _Entry.Last_release_date 2020-04-29 _Entry.Original_release_date 2020-04-29 _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 NMR' _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_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. Rosengren K. J. . . 30747 2 C. Payne C. D. . . 30747 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30747 'cyclic plant peptide' . 30747 orbitide . 30747 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30747 spectral_peak_list 1 30747 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 30747 '1H chemical shifts' 45 30747 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 . . 2020-08-18 . original BMRB . 30747 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6WPV 'BMRB Entry Tracking System' 30747 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30747 _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 ; The genetic origin of evolidine, the first cyclopeptide discovered in plants, and related orbitides ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _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. Fisher M. F. . . 30747 1 2 T. Chetty T. . . . 30747 1 3 C. Payne C. D. . . 30747 1 4 D. Crayn D. . . . 30747 1 5 O. Berkowitz O. . . . 30747 1 6 K. Rosengren K. J. . . 30747 1 7 J. Whelan J. . . . 30747 1 8 J. Mylne J. S. . . 30747 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30747 _Assembly.ID 1 _Assembly.Name 'Xanthoxycyclin D' _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 unit_1 1 $entity_1 A A yes . . . . . . 30747 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30747 _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 ; GTVAVQFL ; _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 8 _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 833.971 _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 . GLY . 30747 1 2 . THR . 30747 1 3 . VAL . 30747 1 4 . ALA . 30747 1 5 . VAL . 30747 1 6 . GLN . 30747 1 7 . PHE . 30747 1 8 . LEU . 30747 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 . GLY 1 1 30747 1 . THR 2 2 30747 1 . VAL 3 3 30747 1 . ALA 4 4 30747 1 . VAL 5 5 30747 1 . GLN 6 6 30747 1 . PHE 7 7 30747 1 . LEU 8 8 30747 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 30747 _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 . 1312821 organism . 'Melicope xanthoxyloides' 'Melicope xanthoxyloides' . . Eukaryota Viridiplantae Melicope xanthoxyloides . . . . . . . . . . . . . 30747 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 30747 _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' . . . . . . . . . . . . . . . . 30747 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30747 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 mg/mL Xanthoxycyclin D, 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 'Xanthoxycyclin D' 'natural abundance' 1 $assembly 1 $entity_1 . . 8 . . mg/mL 0.2 . . . 30747 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 30747 _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 30747 1 pH 3.5 . pH 30747 1 pressure 1 . atm 30747 1 temperature 298 . K 30747 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30747 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30747 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30747 1 . 'structure calculation' 30747 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30747 _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' . . 30747 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30747 2 . 'structure calculation' 30747 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30747 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30747 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30747 3 . 'peak picking' 30747 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30747 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30747 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30747 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 30747 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with cryoprobe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30747 _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' . 700 . . . 30747 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 30747 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30747 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30747 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30747 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30747 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 30747 _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 C 13 water protons . . . . ppm 4.769 internal indirect 0.25144953 . . . . . 30747 1 H 1 water protons . . . . ppm 4.769 internal direct 1 . . . . . 30747 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 30747 _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' . . . 30747 1 2 '2D 1H-1H NOESY' . . . 30747 1 3 '2D DQF-COSY' . . . 30747 1 4 '2D 1H-13C HSQC' . . . 30747 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 GLY H H 1 8.119 0.000 . 1 . . . . A 1 GLY H1 . 30747 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.842 0.000 . 2 . . . . A 1 GLY HA2 . 30747 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.096 0.000 . 2 . . . . A 1 GLY HA3 . 30747 1 4 . 1 . 1 1 1 GLY CA C 13 45.643 0.000 . 1 . . . . A 1 GLY CA . 30747 1 5 . 1 . 1 2 2 THR H H 1 7.535 0.000 . 1 . . . . A 2 THR H . 30747 1 6 . 1 . 1 2 2 THR HA H 1 4.718 0.000 . 1 . . . . A 2 THR HA . 30747 1 7 . 1 . 1 2 2 THR HB H 1 4.522 0.000 . 1 . . . . A 2 THR HB . 30747 1 8 . 1 . 1 2 2 THR HG21 H 1 1.060 0.000 . 1 . . . . A 2 THR HG21 . 30747 1 9 . 1 . 1 2 2 THR HG22 H 1 1.060 0.000 . 1 . . . . A 2 THR HG22 . 30747 1 10 . 1 . 1 2 2 THR HG23 H 1 1.060 0.000 . 1 . . . . A 2 THR HG23 . 30747 1 11 . 1 . 1 2 2 THR CB C 13 71.624 0.000 . 1 . . . . A 2 THR CB . 30747 1 12 . 1 . 1 2 2 THR CG2 C 13 21.417 0.000 . 1 . . . . A 2 THR CG2 . 30747 1 13 . 1 . 1 3 3 VAL H H 1 8.247 0.001 . 1 . . . . A 3 VAL H . 30747 1 14 . 1 . 1 3 3 VAL HA H 1 3.706 0.000 . 1 . . . . A 3 VAL HA . 30747 1 15 . 1 . 1 3 3 VAL HB H 1 2.006 0.000 . 1 . . . . A 3 VAL HB . 30747 1 16 . 1 . 1 3 3 VAL HG21 H 1 0.932 0.000 . 2 . . . . A 3 VAL HG21 . 30747 1 17 . 1 . 1 3 3 VAL HG22 H 1 0.932 0.000 . 2 . . . . A 3 VAL HG22 . 30747 1 18 . 1 . 1 3 3 VAL HG23 H 1 0.932 0.000 . 2 . . . . A 3 VAL HG23 . 30747 1 19 . 1 . 1 3 3 VAL CA C 13 64.980 0.000 . 1 . . . . A 3 VAL CA . 30747 1 20 . 1 . 1 3 3 VAL CB C 13 31.535 0.000 . 1 . . . . A 3 VAL CB . 30747 1 21 . 1 . 1 3 3 VAL CG1 C 13 21.487 0.000 . 2 . . . . A 3 VAL CG1 . 30747 1 22 . 1 . 1 3 3 VAL CG2 C 13 20.811 0.000 . 2 . . . . A 3 VAL CG2 . 30747 1 23 . 1 . 1 4 4 ALA H H 1 7.858 0.000 . 1 . . . . A 4 ALA H . 30747 1 24 . 1 . 1 4 4 ALA HA H 1 4.219 0.000 . 1 . . . . A 4 ALA HA . 30747 1 25 . 1 . 1 4 4 ALA HB1 H 1 1.382 0.000 . 1 . . . . A 4 ALA HB1 . 30747 1 26 . 1 . 1 4 4 ALA HB2 H 1 1.382 0.000 . 1 . . . . A 4 ALA HB2 . 30747 1 27 . 1 . 1 4 4 ALA HB3 H 1 1.382 0.000 . 1 . . . . A 4 ALA HB3 . 30747 1 28 . 1 . 1 4 4 ALA CA C 13 53.580 0.000 . 1 . . . . A 4 ALA CA . 30747 1 29 . 1 . 1 4 4 ALA CB C 13 19.646 0.000 . 1 . . . . A 4 ALA CB . 30747 1 30 . 1 . 1 5 5 VAL H H 1 7.605 0.000 . 1 . . . . A 5 VAL H . 30747 1 31 . 1 . 1 5 5 VAL HA H 1 4.092 0.000 . 1 . . . . A 5 VAL HA . 30747 1 32 . 1 . 1 5 5 VAL HB H 1 1.969 0.000 . 1 . . . . A 5 VAL HB . 30747 1 33 . 1 . 1 5 5 VAL HG21 H 1 0.697 0.000 . 2 . . . . A 5 VAL HG21 . 30747 1 34 . 1 . 1 5 5 VAL HG22 H 1 0.697 0.000 . 2 . . . . A 5 VAL HG22 . 30747 1 35 . 1 . 1 5 5 VAL HG23 H 1 0.697 0.000 . 2 . . . . A 5 VAL HG23 . 30747 1 36 . 1 . 1 5 5 VAL CA C 13 60.994 0.000 . 1 . . . . A 5 VAL CA . 30747 1 37 . 1 . 1 5 5 VAL CB C 13 32.747 0.000 . 1 . . . . A 5 VAL CB . 30747 1 38 . 1 . 1 5 5 VAL CG1 C 13 19.949 0.000 . 2 . . . . A 5 VAL CG1 . 30747 1 39 . 1 . 1 5 5 VAL CG2 C 13 22.303 0.000 . 2 . . . . A 5 VAL CG2 . 30747 1 40 . 1 . 1 6 6 GLN H H 1 8.831 0.000 . 1 . . . . A 6 GLN H . 30747 1 41 . 1 . 1 6 6 GLN HA H 1 4.168 0.000 . 1 . . . . A 6 GLN HA . 30747 1 42 . 1 . 1 6 6 GLN HB2 H 1 2.061 0.000 . 2 . . . . A 6 GLN HB2 . 30747 1 43 . 1 . 1 6 6 GLN HB3 H 1 2.061 0.000 . 2 . . . . A 6 GLN HB3 . 30747 1 44 . 1 . 1 6 6 GLN HG2 H 1 2.399 0.000 . 2 . . . . A 6 GLN HG2 . 30747 1 45 . 1 . 1 6 6 GLN HG3 H 1 2.315 0.000 . 2 . . . . A 6 GLN HG3 . 30747 1 46 . 1 . 1 6 6 GLN CA C 13 59.712 0.000 . 1 . . . . A 6 GLN CA . 30747 1 47 . 1 . 1 6 6 GLN CB C 13 27.898 0.000 . 1 . . . . A 6 GLN CB . 30747 1 48 . 1 . 1 6 6 GLN CG C 13 33.633 0.000 . 1 . . . . A 6 GLN CG . 30747 1 49 . 1 . 1 7 7 PHE H H 1 8.319 0.000 . 1 . . . . A 7 PHE H . 30747 1 50 . 1 . 1 7 7 PHE HA H 1 4.506 0.000 . 1 . . . . A 7 PHE HA . 30747 1 51 . 1 . 1 7 7 PHE HB2 H 1 3.304 0.000 . 2 . . . . A 7 PHE HB2 . 30747 1 52 . 1 . 1 7 7 PHE HB3 H 1 2.969 0.000 . 2 . . . . A 7 PHE HB3 . 30747 1 53 . 1 . 1 7 7 PHE HD1 H 1 7.225 0.000 . 3 . . . . A 7 PHE HD1 . 30747 1 54 . 1 . 1 7 7 PHE HD2 H 1 7.225 0.000 . 3 . . . . A 7 PHE HD2 . 30747 1 55 . 1 . 1 7 7 PHE HE1 H 1 7.351 0.000 . 3 . . . . A 7 PHE HE1 . 30747 1 56 . 1 . 1 7 7 PHE HE2 H 1 7.351 0.000 . 3 . . . . A 7 PHE HE2 . 30747 1 57 . 1 . 1 7 7 PHE CA C 13 59.362 0.000 . 1 . . . . A 7 PHE CA . 30747 1 58 . 1 . 1 7 7 PHE CB C 13 38.319 0.000 . 1 . . . . A 7 PHE CB . 30747 1 59 . 1 . 1 8 8 LEU H H 1 7.288 0.000 . 1 . . . . A 8 LEU H . 30747 1 60 . 1 . 1 8 8 LEU HA H 1 4.413 0.000 . 1 . . . . A 8 LEU HA . 30747 1 61 . 1 . 1 8 8 LEU HB2 H 1 1.696 0.000 . 2 . . . . A 8 LEU HB2 . 30747 1 62 . 1 . 1 8 8 LEU HB3 H 1 1.611 0.000 . 2 . . . . A 8 LEU HB3 . 30747 1 63 . 1 . 1 8 8 LEU HG H 1 1.283 0.000 . 1 . . . . A 8 LEU HG . 30747 1 64 . 1 . 1 8 8 LEU CA C 13 54.070 0.000 . 1 . . . . A 8 LEU CA . 30747 1 65 . 1 . 1 8 8 LEU CG C 13 26.313 0.000 . 1 . . . . A 8 LEU CG . 30747 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 30747 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _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 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 . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 1H #INAME 2 1H 2 4.096 8.119 1 U 1.933e+05 0.00e+00 e 0 4 2 0 3 3.842 8.119 1 U 1.968e+05 0.00e+00 e 0 5 2 0 4 4.506 8.319 1 U 2.896e+03 0.00e+00 e 0 88 86 0 5 3.304 8.319 3 U 0.000e+00 0.00e+00 - 0 90 86 0 6 2.969 8.319 3 U 0.000e+00 0.00e+00 - 0 91 86 0 7 4.413 7.288 1 U 1.209e+05 0.00e+00 e 0 111 109 0 8 1.696 7.288 1 U 1.598e+04 0.00e+00 e 0 113 109 0 9 1.611 7.288 1 U 7.282e+04 0.00e+00 e 0 114 109 0 10 1.283 7.288 1 U 4.772e+04 0.00e+00 e 0 117 109 0 11 0.846 7.288 1 U 2.190e+04 0.00e+00 e 0 128 109 0 12 1.969 7.605 1 U 1.176e+05 0.00e+00 e 0 54 50 0 13 0.771 7.605 1 U 3.346e+04 0.00e+00 e 0 55 50 0 14 0.697 7.605 1 U 1.643e+04 0.00e+00 e 0 56 50 0 15 4.092 7.605 1 U 1.375e+05 0.00e+00 e 0 52 50 0 16 3.706 8.247 1 U 6.585e+04 0.00e+00 e 0 24 22 0 17 2.006 8.247 1 U 8.188e+04 0.00e+00 e 0 26 22 0 18 1.003 8.247 1 U 2.730e+04 0.00e+00 e 0 27 22 0 19 0.932 8.247 3 U 0.000e+00 0.00e+00 - 0 28 22 0 20 4.219 7.858 1 U 1.364e+05 0.00e+00 e 0 42 40 0 21 1.382 7.858 1 U 2.288e+04 0.00e+00 e 0 43 40 0 22 4.522 7.535 1 U 3.095e+04 0.00e+00 e 0 13 9 0 23 1.060 7.535 1 U 4.629e+04 0.00e+00 e 0 14 9 0 24 3.842 7.535 1 U 4.394e+04 0.00e+00 e 0 5 9 0 25 4.096 7.535 1 U 4.115e+04 0.00e+00 e 0 4 9 0 26 4.168 7.535 4 U 3.520e+04 0.00e+00 e 0 70 9 0 27 4.522 8.247 3 U 1.875e+05 0.00e+00 e 0 13 22 0 28 4.506 7.288 1 U 4.236e+04 0.00e+00 e 0 88 109 0 29 3.304 7.288 1 U 7.304e+03 0.00e+00 e 0 90 109 0 30 2.969 7.288 1 U 1.243e+04 0.00e+00 e 0 91 109 0 31 1.969 7.288 1 U 1.507e+04 0.00e+00 e 0 54 109 0 32 4.219 7.605 1 U 4.265e+04 0.00e+00 e 0 42 50 0 33 1.382 7.605 1 U 4.613e+04 0.00e+00 e 0 43 50 0 34 4.168 8.831 3 U 0.000e+00 0.00e+00 - 0 70 68 0 35 2.399 8.831 3 U 0.000e+00 0.00e+00 - 0 76 68 0 36 2.315 8.831 3 U 0.000e+00 0.00e+00 - 0 77 68 0 37 2.061 8.831 3 U 0.000e+00 0.00e+00 - 0 74 68 0 38 0.697 7.288 1 U 1.958e+04 0.00e+00 e 0 56 109 0 39 1.003 7.858 1 U 1.226e+04 0.00e+00 e 0 27 40 0 40 1.060 7.858 1 U 6.773e+03 0.00e+00 e 0 14 40 0 41 1.060 8.247 1 U 2.256e+04 0.00e+00 e 0 14 22 0 42 1.382 8.247 1 U 8.279e+03 0.00e+00 e 0 43 22 0 43 0.846 8.119 1 U 1.251e+04 0.00e+00 e 0 128 2 0 44 0.697 8.119 1 U 4.523e+03 0.00e+00 e 0 56 2 0 45 4.413 8.119 1 U 4.520e+04 0.00e+00 e 0 111 2 0 46 0.771 7.858 1 U 7.565e+03 0.00e+00 e 0 55 40 0 47 2.006 7.858 1 U 6.454e+04 0.00e+00 e 0 26 40 0 48 3.706 7.858 1 U 1.798e+04 0.00e+00 e 0 24 40 0 49 4.522 7.858 3 U 4.886e+04 0.00e+00 e 0 13 40 0 51 4.506 8.119 2 U 1.557e+04 0.00e+00 e 0 88 2 0 52 4.718 7.535 1 U 3.036e+04 0.00e+00 e 0 11 9 0 53 4.092 8.831 1 U 3.455e+03 0.00e+00 e 0 52 68 0 54 4.522 7.605 3 U 2.544e+04 0.00e+00 e 0 13 50 0 55 1.969 7.535 1 U 1.034e+04 0.00e+00 e 0 54 9 0 56 1.611 7.535 1 U 1.342e+04 0.00e+00 e 0 114 9 0 57 1.696 7.535 1 U 4.381e+03 0.00e+00 e 0 113 9 0 58 1.611 8.119 1 U 5.290e+03 0.00e+00 e 0 114 2 0 59 1.696 8.119 1 U 1.388e+03 0.00e+00 e 0 113 2 0 60 1.060 8.119 1 U 5.524e+03 0.00e+00 e 0 14 2 0 61 1.060 7.605 1 U 1.193e+04 0.00e+00 e 0 14 50 0 62 0.846 7.225 1 U 7.462e+04 0.00e+00 e 0 128 93 0 63 0.771 7.225 1 U 7.346e+03 0.00e+00 e 0 55 93 0 64 0.697 7.225 1 U 2.064e+04 0.00e+00 e 0 56 93 0 65 0.846 7.306 1 U 3.971e+04 0.00e+00 e 0 128 102 0 66 0.771 7.306 1 U 4.314e+03 0.00e+00 e 0 55 102 0 67 0.697 7.306 1 U 7.321e+03 0.00e+00 e 0 56 102 0 68 0.846 7.351 1 U 6.522e+04 0.00e+00 e 0 128 94 0 69 0.697 7.351 1 U 2.069e+04 0.00e+00 e 0 56 94 0 70 3.304 7.351 3 U 0.000e+00 0.00e+00 - 0 90 94 0 71 2.969 7.351 3 U 0.000e+00 0.00e+00 - 0 91 94 0 72 2.969 7.225 1 U 0.000e+00 0.00e+00 e 0 91 93 0 73 3.304 7.225 1 U 0.000e+00 0.00e+00 e 0 90 93 0 74 4.506 7.225 1 U 0.000e+00 0.00e+00 e 0 88 93 0 76 0.846 7.535 1 U 6.920e+03 0.00e+00 e 0 128 9 0 77 0.697 7.535 1 U 2.193e+03 0.00e+00 e 0 56 9 0 79 3.304 7.288 3 U 0.000e+00 0.00e+00 - 0 90 109 0 80 2.969 7.288 2 U 3.077e+03 0.00e+00 e 0 91 109 0 81 0.771 7.351 1 U 1.691e+04 0.00e+00 e 0 55 94 0 82 4.096 3.842 1 U 1.750e+06 0.00e+00 e 0 4 5 0 83 4.718 4.522 3 U 0.000e+00 0.00e+00 - 0 11 13 0 84 4.718 1.060 1 U 4.149e+04 0.00e+00 e 0 11 14 0 85 4.522 1.060 1 U 1.754e+05 0.00e+00 e 0 13 14 0 86 3.706 2.006 1 U 1.154e+05 0.00e+00 e 0 24 26 0 87 3.706 1.003 1 U 4.207e+04 0.00e+00 e 0 24 27 0 88 3.706 0.932 1 U 3.993e+04 0.00e+00 e 0 24 28 0 89 2.006 1.003 1 U 6.068e+04 0.00e+00 e 0 26 27 0 90 2.006 0.932 1 U 6.775e+05 0.00e+00 e 0 26 28 0 91 1.003 0.932 3 U 0.000e+00 0.00e+00 - 0 27 28 0 92 4.219 1.382 1 U 7.298e+05 0.00e+00 e 0 42 43 0 93 4.092 1.969 1 U 0.000e+00 0.00e+00 e 0 52 54 0 94 4.092 0.771 1 U 4.433e+04 0.00e+00 e 0 52 55 0 95 4.092 0.697 1 U 1.553e+05 0.00e+00 e 0 52 56 0 96 1.969 0.771 1 U 1.309e+05 0.00e+00 e 0 54 55 0 97 1.969 0.697 1 U 3.745e+05 0.00e+00 e 0 54 56 0 98 0.771 0.697 3 U 0.000e+00 0.00e+00 - 0 55 56 0 99 4.168 2.399 3 U 0.000e+00 0.00e+00 - 0 70 76 0 100 4.168 2.315 3 U 0.000e+00 0.00e+00 - 0 70 77 0 101 4.168 2.061 1 U 2.570e+04 0.00e+00 e 0 70 74 0 102 2.399 2.315 1 U 5.795e+06 0.00e+00 e 0 76 77 0 103 2.399 2.061 3 U 0.000e+00 0.00e+00 - 0 76 74 0 104 2.315 2.061 1 U 0.000e+00 0.00e+00 e 0 77 74 0 105 4.506 3.304 3 U 5.829e+04 0.00e+00 e 0 88 90 0 106 4.506 2.969 3 U 1.043e+05 0.00e+00 e 0 88 91 0 107 3.304 2.969 3 U 3.703e+05 0.00e+00 e 0 90 91 0 108 4.413 1.696 1 U 1.207e+05 0.00e+00 e 0 111 113 0 109 4.413 1.611 1 U 2.389e+05 0.00e+00 e 0 111 114 0 110 4.413 1.283 1 U 1.978e+04 0.00e+00 e 0 111 117 0 111 4.413 0.846 1 U 1.525e+05 0.00e+00 e 0 111 128 0 112 1.611 1.696 1 U 5.815e+06 0.00e+00 e 0 114 113 0 113 1.696 1.283 1 U 3.924e+04 0.00e+00 e 0 113 117 0 114 1.696 0.846 1 U 0.000e+00 0.00e+00 e 0 113 128 0 115 1.611 1.283 3 U 3.443e+05 0.00e+00 e 0 114 117 0 116 1.611 0.846 1 U 1.791e+05 0.00e+00 e 0 114 128 0 117 1.283 0.846 1 U 1.952e+06 0.00e+00 e 0 117 128 0 118 7.535 8.119 1 U 3.923e+04 0.00e+00 e 0 9 2 0 119 7.288 8.119 1 U 9.822e+04 0.00e+00 e 0 109 2 0 120 8.119 7.535 1 U 3.770e+04 0.00e+00 e 0 2 9 0 121 7.605 7.858 1 U 9.877e+04 0.00e+00 e 0 50 40 0 124 7.858 8.247 1 U 3.065e+04 0.00e+00 e 0 40 22 0 125 5.159 7.858 1 U 8.677e+04 0.00e+00 e 0 15 40 0 126 5.159 8.245 1 U 1.032e+04 0.00e+00 e 0 15 22 0 127 5.159 7.605 1 U 5.734e+03 0.00e+00 e 0 15 50 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 1 . . H 1 H . . 11.9967 ppm . . . 4.769 . . 30747 1 2 . . H 1 H . . 11.9967 ppm . . . 4.769 . . 30747 1 stop_ save_