data_30274 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30274 _Entry.Title ; Design of a novel cyclic peptide that alleviates symptoms in a murine model of inflammatory bowel disease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-28 _Entry.Accession_date 2017-03-28 _Entry.Last_release_date 2017-05-02 _Entry.Original_release_date 2017-05-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 N. Daly N. L. . . 30274 2 C. 'Cobos Caceres' C. . . . 30274 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30274 'inflammatory bowel disease' . 30274 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30274 spectral_peak_list 1 30274 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 30274 '15N chemical shifts' 14 30274 '1H chemical shifts' 91 30274 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 . . 2019-05-24 2017-03-28 update BMRB 'update entry citation' 30274 1 . . 2017-05-04 2017-03-28 original author 'original release' 30274 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5VAV 'BMRB Entry Tracking System' 30274 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30274 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28473469 _Citation.Full_citation . _Citation.Title ; An engineered cyclic peptide alleviates symptoms of inflammation in a murine model of inflammatory bowel disease. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 292 _Citation.Journal_issue 24 _Citation.Journal_ASTM JBCHA3 _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0071 _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 10288 _Citation.Page_last 10294 _Citation.Year 2017 _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 C. 'Claudia Cobos' C. . . . 30274 1 2 P. Bansal P. S. . . 30274 1 3 S. Navarro S. . . . 30274 1 4 D. Wilson D. . . . 30274 1 5 L. Don L. . . . 30274 1 6 P. Giacomin P. . . . 30274 1 7 A. Loukas A. . . . 30274 1 8 N. Daly N. L. . . 30274 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30274 _Assembly.ID 1 _Assembly.Name cyc-MC12 _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 . . . . . . 30274 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 3 3 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 30274 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30274 _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 ; GRCTQAWPPICFPD ; _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 14 _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 . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1591.830 _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 . 30274 1 2 . ARG . 30274 1 3 . CYS . 30274 1 4 . THR . 30274 1 5 . GLN . 30274 1 6 . ALA . 30274 1 7 . TRP . 30274 1 8 . PRO . 30274 1 9 . PRO . 30274 1 10 . ILE . 30274 1 11 . CYS . 30274 1 12 . PHE . 30274 1 13 . PRO . 30274 1 14 . ASP . 30274 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 30274 1 . ARG 2 2 30274 1 . CYS 3 3 30274 1 . THR 4 4 30274 1 . GLN 5 5 30274 1 . ALA 6 6 30274 1 . TRP 7 7 30274 1 . PRO 8 8 30274 1 . PRO 9 9 30274 1 . ILE 10 10 30274 1 . CYS 11 11 30274 1 . PHE 12 12 30274 1 . PRO 13 13 30274 1 . ASP 14 14 30274 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 30274 _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 . 4232 organism . 'Helianthus annuus' 'common sunflower' . . Eukaryota Viridiplantae Helianthus annuus . . . . . . . . . . . . . 30274 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 30274 _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' . . . . . . . . . . . . . . . . 30274 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30274 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM cyc-MC12, 10 % D2O, 90 % H2O, 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 D2O . . . . . . . 10 . . % . . . . 30274 1 2 H2O . . . . . . . 90 . . % . . . . 30274 1 3 cyc-MC12 'natural abundance' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 30274 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 30274 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 1 . mM 30274 1 pH 5 . pH 30274 1 pressure 1 . atm 30274 1 temperature 290 . K 30274 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30274 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30274 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30274 1 'structure calculation' 30274 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30274 _Software.ID 2 _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 . . 30274 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30274 2 'data analysis' 30274 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30274 _Software.ID 3 _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' . . 30274 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30274 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30274 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30274 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30274 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 30274 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30274 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 30274 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 30274 _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 . . . . . . . . . . . . . . . . 30274 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30274 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30274 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30274 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30274 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 30274 _Chem_shift_reference.ID 1 _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 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 30274 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30274 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 30274 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 30274 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . isotropic 30274 1 2 '2D 1H-1H COSY' . . isotropic 30274 1 3 '2D 1H-1H NOESY' . . isotropic 30274 1 4 '2D 1H-15N HSQC' . . isotropic 30274 1 5 '2D 1H-13C HSQC' . . isotropic 30274 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 8.341 0.005 . 1 . . . . A 1 GLY H1 . 30274 1 2 . 1 1 1 1 GLY HA2 H 1 4.485 0.000 . 2 . . . . A 1 GLY HA2 . 30274 1 3 . 1 1 1 1 GLY HA3 H 1 3.751 0.007 . 2 . . . . A 1 GLY HA3 . 30274 1 4 . 1 1 1 1 GLY CA C 13 45.300 0.027 . 1 . . . . A 1 GLY CA . 30274 1 5 . 1 1 1 1 GLY N N 15 108.517 0.000 . 1 . . . . A 1 GLY N . 30274 1 6 . 1 1 2 2 ARG H H 1 7.874 0.002 . 1 . . . . A 2 ARG H . 30274 1 7 . 1 1 2 2 ARG HA H 1 4.434 0.000 . 1 . . . . A 2 ARG HA . 30274 1 8 . 1 1 2 2 ARG HB2 H 1 1.900 0.000 . 2 . . . . A 2 ARG HB2 . 30274 1 9 . 1 1 2 2 ARG HB3 H 1 2.033 0.000 . 2 . . . . A 2 ARG HB3 . 30274 1 10 . 1 1 2 2 ARG HG2 H 1 1.512 0.002 . 2 . . . . A 2 ARG HG2 . 30274 1 11 . 1 1 2 2 ARG HG3 H 1 1.512 0.002 . 2 . . . . A 2 ARG HG3 . 30274 1 12 . 1 1 2 2 ARG HD2 H 1 3.110 0.002 . 2 . . . . A 2 ARG HD2 . 30274 1 13 . 1 1 2 2 ARG HD3 H 1 3.110 0.002 . 2 . . . . A 2 ARG HD3 . 30274 1 14 . 1 1 2 2 ARG HE H 1 7.541 0.002 . 1 . . . . A 2 ARG HE . 30274 1 15 . 1 1 2 2 ARG CB C 13 31.231 0.010 . 1 . . . . A 2 ARG CB . 30274 1 16 . 1 1 2 2 ARG CG C 13 27.836 0.000 . 1 . . . . A 2 ARG CG . 30274 1 17 . 1 1 2 2 ARG CD C 13 43.524 0.000 . 1 . . . . A 2 ARG CD . 30274 1 18 . 1 1 2 2 ARG N N 15 121.112 0.000 . 1 . . . . A 2 ARG N . 30274 1 19 . 1 1 2 2 ARG NE N 15 126.315 0.000 . 1 . . . . A 2 ARG NE . 30274 1 20 . 1 1 3 3 CYS H H 1 8.581 0.003 . 1 . . . . A 3 CYS H . 30274 1 21 . 1 1 3 3 CYS HA H 1 5.798 0.002 . 1 . . . . A 3 CYS HA . 30274 1 22 . 1 1 3 3 CYS HB2 H 1 3.093 0.002 . 2 . . . . A 3 CYS HB2 . 30274 1 23 . 1 1 3 3 CYS HB3 H 1 2.908 0.000 . 2 . . . . A 3 CYS HB3 . 30274 1 24 . 1 1 3 3 CYS CA C 13 55.810 0.000 . 1 . . . . A 3 CYS CA . 30274 1 25 . 1 1 3 3 CYS CB C 13 48.848 0.019 . 1 . . . . A 3 CYS CB . 30274 1 26 . 1 1 3 3 CYS N N 15 119.359 0.000 . 1 . . . . A 3 CYS N . 30274 1 27 . 1 1 4 4 THR H H 1 9.088 0.001 . 1 . . . . A 4 THR H . 30274 1 28 . 1 1 4 4 THR HA H 1 4.480 0.004 . 1 . . . . A 4 THR HA . 30274 1 29 . 1 1 4 4 THR HB H 1 4.535 0.001 . 1 . . . . A 4 THR HB . 30274 1 30 . 1 1 4 4 THR HG21 H 1 1.334 0.001 . 1 . . . . A 4 THR HG21 . 30274 1 31 . 1 1 4 4 THR HG22 H 1 1.334 0.001 . 1 . . . . A 4 THR HG22 . 30274 1 32 . 1 1 4 4 THR HG23 H 1 1.334 0.001 . 1 . . . . A 4 THR HG23 . 30274 1 33 . 1 1 4 4 THR CA C 13 61.439 0.000 . 1 . . . . A 4 THR CA . 30274 1 34 . 1 1 4 4 THR CB C 13 70.040 0.000 . 1 . . . . A 4 THR CB . 30274 1 35 . 1 1 4 4 THR CG2 C 13 22.534 0.000 . 1 . . . . A 4 THR CG2 . 30274 1 36 . 1 1 4 4 THR N N 15 114.209 0.000 . 1 . . . . A 4 THR N . 30274 1 37 . 1 1 5 5 GLN H H 1 8.300 0.003 . 1 . . . . A 5 GLN H . 30274 1 38 . 1 1 5 5 GLN HA H 1 4.436 0.000 . 1 . . . . A 5 GLN HA . 30274 1 39 . 1 1 5 5 GLN HB2 H 1 2.218 0.003 . 2 . . . . A 5 GLN HB2 . 30274 1 40 . 1 1 5 5 GLN HB3 H 1 1.994 0.002 . 2 . . . . A 5 GLN HB3 . 30274 1 41 . 1 1 5 5 GLN HG2 H 1 2.266 0.002 . 2 . . . . A 5 GLN HG2 . 30274 1 42 . 1 1 5 5 GLN HG3 H 1 2.266 0.002 . 2 . . . . A 5 GLN HG3 . 30274 1 43 . 1 1 5 5 GLN HE21 H 1 7.593 0.003 . 2 . . . . A 5 GLN HE21 . 30274 1 44 . 1 1 5 5 GLN HE22 H 1 6.829 0.003 . 2 . . . . A 5 GLN HE22 . 30274 1 45 . 1 1 5 5 GLN CB C 13 29.349 0.009 . 1 . . . . A 5 GLN CB . 30274 1 46 . 1 1 5 5 GLN CG C 13 34.232 0.000 . 1 . . . . A 5 GLN CG . 30274 1 47 . 1 1 5 5 GLN N N 15 118.685 0.000 . 1 . . . . A 5 GLN N . 30274 1 48 . 1 1 5 5 GLN NE2 N 15 112.997 0.012 . 1 . . . . A 5 GLN NE2 . 30274 1 49 . 1 1 6 6 ALA H H 1 7.509 0.001 . 1 . . . . A 6 ALA H . 30274 1 50 . 1 1 6 6 ALA HA H 1 4.324 0.000 . 1 . . . . A 6 ALA HA . 30274 1 51 . 1 1 6 6 ALA HB1 H 1 1.263 0.001 . 1 . . . . A 6 ALA HB1 . 30274 1 52 . 1 1 6 6 ALA HB2 H 1 1.263 0.001 . 1 . . . . A 6 ALA HB2 . 30274 1 53 . 1 1 6 6 ALA HB3 H 1 1.263 0.001 . 1 . . . . A 6 ALA HB3 . 30274 1 54 . 1 1 6 6 ALA CA C 13 52.143 0.000 . 1 . . . . A 6 ALA CA . 30274 1 55 . 1 1 6 6 ALA CB C 13 20.589 0.000 . 1 . . . . A 6 ALA CB . 30274 1 56 . 1 1 6 6 ALA N N 15 124.158 0.000 . 1 . . . . A 6 ALA N . 30274 1 57 . 1 1 7 7 TRP H H 1 8.204 0.003 . 1 . . . . A 7 TRP H . 30274 1 58 . 1 1 7 7 TRP HA H 1 4.716 0.000 . 1 . . . . A 7 TRP HA . 30274 1 59 . 1 1 7 7 TRP HB2 H 1 3.079 0.000 . 2 . . . . A 7 TRP HB2 . 30274 1 60 . 1 1 7 7 TRP HB3 H 1 3.079 0.000 . 2 . . . . A 7 TRP HB3 . 30274 1 61 . 1 1 7 7 TRP HD1 H 1 7.222 0.003 . 1 . . . . A 7 TRP HD1 . 30274 1 62 . 1 1 7 7 TRP HE1 H 1 10.157 0.004 . 1 . . . . A 7 TRP HE1 . 30274 1 63 . 1 1 7 7 TRP HE3 H 1 7.728 0.003 . 1 . . . . A 7 TRP HE3 . 30274 1 64 . 1 1 7 7 TRP HZ2 H 1 7.529 0.006 . 1 . . . . A 7 TRP HZ2 . 30274 1 65 . 1 1 7 7 TRP HZ3 H 1 7.211 0.000 . 1 . . . . A 7 TRP HZ3 . 30274 1 66 . 1 1 7 7 TRP HH2 H 1 7.279 0.000 . 1 . . . . A 7 TRP HH2 . 30274 1 67 . 1 1 7 7 TRP CB C 13 31.163 0.000 . 1 . . . . A 7 TRP CB . 30274 1 68 . 1 1 7 7 TRP CD1 C 13 122.346 0.000 . 1 . . . . A 7 TRP CD1 . 30274 1 69 . 1 1 7 7 TRP CZ2 C 13 114.788 0.000 . 1 . . . . A 7 TRP CZ2 . 30274 1 70 . 1 1 7 7 TRP N N 15 118.404 0.000 . 1 . . . . A 7 TRP N . 30274 1 71 . 1 1 7 7 TRP NE1 N 15 129.274 0.000 . 1 . . . . A 7 TRP NE1 . 30274 1 72 . 1 1 8 8 PRO HA H 1 3.845 0.002 . 1 . . . . A 8 PRO HA . 30274 1 73 . 1 1 8 8 PRO HB2 H 1 1.554 0.003 . 2 . . . . A 8 PRO HB2 . 30274 1 74 . 1 1 8 8 PRO HB3 H 1 1.554 0.003 . 2 . . . . A 8 PRO HB3 . 30274 1 75 . 1 1 8 8 PRO HG2 H 1 1.366 0.004 . 2 . . . . A 8 PRO HG2 . 30274 1 76 . 1 1 8 8 PRO HG3 H 1 1.366 0.004 . 2 . . . . A 8 PRO HG3 . 30274 1 77 . 1 1 8 8 PRO HD2 H 1 3.413 0.003 . 2 . . . . A 8 PRO HD2 . 30274 1 78 . 1 1 8 8 PRO HD3 H 1 3.221 0.002 . 2 . . . . A 8 PRO HD3 . 30274 1 79 . 1 1 9 9 PRO HA H 1 4.158 0.002 . 1 . . . . A 9 PRO HA . 30274 1 80 . 1 1 9 9 PRO HB2 H 1 2.305 0.002 . 2 . . . . A 9 PRO HB2 . 30274 1 81 . 1 1 9 9 PRO HB3 H 1 1.772 0.004 . 2 . . . . A 9 PRO HB3 . 30274 1 82 . 1 1 9 9 PRO HG2 H 1 1.909 0.002 . 2 . . . . A 9 PRO HG2 . 30274 1 83 . 1 1 9 9 PRO HG3 H 1 1.909 0.002 . 2 . . . . A 9 PRO HG3 . 30274 1 84 . 1 1 9 9 PRO HD2 H 1 3.313 0.016 . 2 . . . . A 9 PRO HD2 . 30274 1 85 . 1 1 9 9 PRO HD3 H 1 3.267 0.002 . 2 . . . . A 9 PRO HD3 . 30274 1 86 . 1 1 9 9 PRO CA C 13 63.543 0.000 . 1 . . . . A 9 PRO CA . 30274 1 87 . 1 1 9 9 PRO CD C 13 50.048 0.000 . 1 . . . . A 9 PRO CD . 30274 1 88 . 1 1 10 10 ILE H H 1 7.761 0.001 . 1 . . . . A 10 ILE H . 30274 1 89 . 1 1 10 10 ILE HA H 1 4.112 0.001 . 1 . . . . A 10 ILE HA . 30274 1 90 . 1 1 10 10 ILE HB H 1 1.736 0.000 . 1 . . . . A 10 ILE HB . 30274 1 91 . 1 1 10 10 ILE HG12 H 1 1.374 0.000 . 2 . . . . A 10 ILE HG12 . 30274 1 92 . 1 1 10 10 ILE HG13 H 1 0.996 0.001 . 2 . . . . A 10 ILE HG13 . 30274 1 93 . 1 1 10 10 ILE HG21 H 1 0.628 0.001 . 1 . . . . A 10 ILE HG21 . 30274 1 94 . 1 1 10 10 ILE HG22 H 1 0.628 0.001 . 1 . . . . A 10 ILE HG22 . 30274 1 95 . 1 1 10 10 ILE HG23 H 1 0.628 0.001 . 1 . . . . A 10 ILE HG23 . 30274 1 96 . 1 1 10 10 ILE HD11 H 1 0.468 0.000 . 1 . . . . A 10 ILE HD11 . 30274 1 97 . 1 1 10 10 ILE HD12 H 1 0.468 0.000 . 1 . . . . A 10 ILE HD12 . 30274 1 98 . 1 1 10 10 ILE HD13 H 1 0.468 0.000 . 1 . . . . A 10 ILE HD13 . 30274 1 99 . 1 1 10 10 ILE CA C 13 60.605 0.000 . 1 . . . . A 10 ILE CA . 30274 1 100 . 1 1 10 10 ILE CB C 13 38.690 0.000 . 1 . . . . A 10 ILE CB . 30274 1 101 . 1 1 10 10 ILE CG1 C 13 26.919 0.000 . 1 . . . . A 10 ILE CG1 . 30274 1 102 . 1 1 10 10 ILE CG2 C 13 12.372 0.000 . 1 . . . . A 10 ILE CG2 . 30274 1 103 . 1 1 10 10 ILE CD1 C 13 17.286 0.000 . 1 . . . . A 10 ILE CD1 . 30274 1 104 . 1 1 10 10 ILE N N 15 123.439 0.000 . 1 . . . . A 10 ILE N . 30274 1 105 . 1 1 11 11 CYS H H 1 8.409 0.001 . 1 . . . . A 11 CYS H . 30274 1 106 . 1 1 11 11 CYS HA H 1 5.386 0.002 . 1 . . . . A 11 CYS HA . 30274 1 107 . 1 1 11 11 CYS HB2 H 1 2.902 0.004 . 2 . . . . A 11 CYS HB2 . 30274 1 108 . 1 1 11 11 CYS HB3 H 1 2.845 0.005 . 2 . . . . A 11 CYS HB3 . 30274 1 109 . 1 1 11 11 CYS CA C 13 55.415 0.000 . 1 . . . . A 11 CYS CA . 30274 1 110 . 1 1 11 11 CYS CB C 13 47.671 0.007 . 1 . . . . A 11 CYS CB . 30274 1 111 . 1 1 11 11 CYS N N 15 123.337 0.000 . 1 . . . . A 11 CYS N . 30274 1 112 . 1 1 12 12 PHE H H 1 8.902 0.008 . 1 . . . . A 12 PHE H . 30274 1 113 . 1 1 12 12 PHE HA H 1 4.911 0.000 . 1 . . . . A 12 PHE HA . 30274 1 114 . 1 1 12 12 PHE HB2 H 1 3.414 0.001 . 2 . . . . A 12 PHE HB2 . 30274 1 115 . 1 1 12 12 PHE HB3 H 1 3.093 0.001 . 2 . . . . A 12 PHE HB3 . 30274 1 116 . 1 1 12 12 PHE HD1 H 1 7.193 0.002 . 1 . . . . A 12 PHE HD1 . 30274 1 117 . 1 1 12 12 PHE HD2 H 1 7.193 0.002 . 1 . . . . A 12 PHE HD2 . 30274 1 118 . 1 1 12 12 PHE CB C 13 39.388 0.016 . 1 . . . . A 12 PHE CB . 30274 1 119 . 1 1 12 12 PHE N N 15 122.174 0.000 . 1 . . . . A 12 PHE N . 30274 1 120 . 1 1 13 13 PRO HA H 1 4.428 0.005 . 1 . . . . A 13 PRO HA . 30274 1 121 . 1 1 13 13 PRO HB2 H 1 2.482 0.000 . 2 . . . . A 13 PRO HB2 . 30274 1 122 . 1 1 13 13 PRO HB3 H 1 2.031 0.003 . 2 . . . . A 13 PRO HB3 . 30274 1 123 . 1 1 13 13 PRO HG2 H 1 2.221 0.000 . 2 . . . . A 13 PRO HG2 . 30274 1 124 . 1 1 13 13 PRO HG3 H 1 2.116 0.001 . 2 . . . . A 13 PRO HG3 . 30274 1 125 . 1 1 13 13 PRO HD2 H 1 3.978 0.005 . 2 . . . . A 13 PRO HD2 . 30274 1 126 . 1 1 13 13 PRO HD3 H 1 3.978 0.005 . 2 . . . . A 13 PRO HD3 . 30274 1 127 . 1 1 13 13 PRO CA C 13 65.348 0.000 . 1 . . . . A 13 PRO CA . 30274 1 128 . 1 1 13 13 PRO CD C 13 51.259 0.000 . 1 . . . . A 13 PRO CD . 30274 1 129 . 1 1 14 14 ASP H H 1 7.835 0.008 . 1 . . . . A 14 ASP H . 30274 1 130 . 1 1 14 14 ASP HA H 1 4.537 0.000 . 1 . . . . A 14 ASP HA . 30274 1 131 . 1 1 14 14 ASP HB2 H 1 3.127 0.000 . 2 . . . . A 14 ASP HB2 . 30274 1 132 . 1 1 14 14 ASP HB3 H 1 2.737 0.000 . 2 . . . . A 14 ASP HB3 . 30274 1 133 . 1 1 14 14 ASP CA C 13 53.564 0.000 . 1 . . . . A 14 ASP CA . 30274 1 134 . 1 1 14 14 ASP N N 15 113.636 0.000 . 1 . . . . A 14 ASP N . 30274 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 30274 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 314 8.807 4.811 1 T -2.015e+03 0.00e+00 a 0 178 180 0 315 8.807 3.315 1 T 2.014e+03 0.00e+00 a 0 178 182 0 316 8.804 2.994 1 T 1.157e+04 0.00e+00 a 0 178 183 0 317 8.307 5.288 1 T 5.963e+03 0.00e+00 a 0 167 169 0 318 8.310 2.742 1 T 5.433e+03 0.00e+00 a 0 167 172 0 319 8.309 2.799 1 T 1.279e+04 0.00e+00 a 0 167 171 0 320 3.308 3.746 1 T 6.889e+02 0.00e+00 a 0 125 116 0 321 3.124 3.747 1 T 4.182e+03 0.00e+00 a 0 126 116 0 322 3.216 4.059 1 T -1.504e+03 0.00e+00 a 0 141 132 0 323 3.166 4.059 1 T 6.695e+02 0.00e+00 a 0 142 132 0 324 7.661 4.011 1 T 4.681e+03 0.00e+00 a 0 146 148 0 325 7.662 1.636 1 T 5.918e+03 0.00e+00 a 0 146 150 0 326 7.662 1.274 1 T 4.014e+03 0.00e+00 a 0 146 157 0 327 7.662 0.897 1 T 1.587e+03 0.00e+00 a 0 146 158 0 328 7.660 0.628 1 T 3.115e+03 0.00e+00 a 0 146 151 0 329 7.661 0.460 1 T 1.318e+03 0.00e+00 a 0 146 0 0 330 7.734 4.437 1 T -5.139e+03 0.00e+00 a 0 217 219 0 331 7.732 3.027 1 T 2.797e+02 0.00e+00 a 0 217 221 0 332 7.731 2.637 1 T -7.688e+02 0.00e+00 a 0 217 222 0 333 8.988 4.383 1 T -4.572e+03 0.00e+00 a 0 47 49 0 334 8.988 1.335 1 T 1.026e+04 0.00e+00 a 0 47 52 0 335 8.480 5.696 1 T 4.619e+03 0.00e+00 a 0 36 38 0 336 8.479 2.995 1 T 1.347e+04 0.00e+00 a 0 36 40 0 337 8.479 2.808 1 T 4.355e+03 0.00e+00 a 0 36 41 0 338 7.540 3.109 1 T 3.102e+03 0.00e+00 a 0 25 23 0 339 7.540 1.934 1 T 8.824e+02 0.00e+00 a 0 25 14 0 340 7.540 1.800 1 T 9.028e+02 0.00e+00 a 0 25 13 0 341 7.540 1.515 1 T 1.471e+03 0.00e+00 a 0 25 19 0 342 10.059 7.124 1 T 2.368e+04 0.00e+00 a 0 107 103 0 343 7.408 1.264 1 T 8.412e+03 0.00e+00 a 0 80 83 0 344 7.411 4.224 1 T 2.373e+03 0.00e+00 a 0 80 82 0 345 8.105 4.616 1 T -5.644e+02 0.00e+00 a 0 90 92 0 346 7.773 1.510 1 T 3.993e+03 0.00e+00 a 0 9 19 0 347 7.773 1.800 1 T 4.699e+03 0.00e+00 a 0 9 13 0 348 7.773 1.933 1 T 5.298e+03 0.00e+00 a 0 9 14 0 349 7.773 3.113 1 T 8.453e+02 0.00e+00 a 0 9 23 0 350 8.340 3.646 1 T 3.697e+03 0.00e+00 a 0 2 5 0 351 8.337 4.284 1 T -3.624e+03 0.00e+00 a 0 2 4 0 352 8.989 4.434 1 T 1.109e+03 0.00e+00 a 0 47 51 0 353 8.201 4.336 1 T -2.095e+02 0.00e+00 a 0 61 63 0 354 8.200 2.268 1 T 9.422e+02 0.00e+00 a 0 61 71 0 355 8.201 2.116 1 T 2.762e+03 0.00e+00 a 0 61 65 0 356 8.203 1.895 1 T 4.206e+03 0.00e+00 a 0 61 66 0 357 8.105 3.079 1 T 1.088e+04 0.00e+00 a 0 90 96 0 358 2.382 3.977 1 T 2.817e+02 0.00e+00 a 0 205 214 0 359 2.121 3.982 1 T 5.894e+03 0.00e+00 a 0 209 214 0 360 2.015 3.982 1 T -3.058e+02 0.00e+00 a 0 210 214 0 361 1.934 3.982 1 T 2.010e+03 0.00e+00 a 0 206 214 0 362 2.382 4.325 1 T 8.515e+03 0.00e+00 a 0 205 203 0 363 2.121 4.337 1 T 2.440e+02 0.00e+00 a 0 209 203 0 364 2.017 4.331 1 T 1.483e+02 0.00e+00 a 0 210 203 0 365 1.928 4.330 1 T -2.500e+03 0.00e+00 a 0 206 203 0 366 3.970 4.322 1 T -1.075e+02 0.00e+00 a 0 214 203 0 367 2.206 3.167 1 T 1.449e+03 0.00e+00 a 0 134 142 0 368 2.203 3.220 1 T -1.623e+03 0.00e+00 a 0 134 141 0 369 1.906 3.163 1 T 4.644e+02 0.00e+00 a 0 140 142 0 370 1.911 3.220 1 T -6.133e+03 0.00e+00 a 0 140 141 0 371 1.668 3.170 1 T 2.294e+03 0.00e+00 a 0 135 142 0 372 1.670 3.217 1 T 1.776e+03 0.00e+00 a 0 135 141 0 373 2.207 4.059 1 T 1.242e+04 0.00e+00 a 0 134 132 0 374 1.912 4.060 1 T 1.999e+03 0.00e+00 a 0 140 132 0 375 1.677 4.055 1 T 1.269e+04 0.00e+00 a 0 135 132 0 376 1.549 3.745 1 T 2.367e+04 0.00e+00 a 0 120 116 0 377 1.371 3.743 1 T 2.341e+03 0.00e+00 a 0 124 116 0 378 1.364 3.314 1 T -1.631e+04 0.00e+00 a 0 124 125 0 379 1.557 3.316 1 T 1.357e+04 0.00e+00 a 0 120 125 0 380 1.555 3.120 1 T 1.790e+04 0.00e+00 a 0 120 126 0 381 1.362 3.120 1 T 1.714e+04 0.00e+00 a 0 124 126 0 382 7.195 3.312 1 T 4.964e+02 0.00e+00 a 0 185 182 0 383 7.192 2.993 1 T 6.215e+03 0.00e+00 a 0 185 183 0 384 7.591 6.831 1 T 3.757e+05 0.00e+00 a 0 75 76 0 385 10.058 7.424 1 T 6.253e+03 0.00e+00 a 0 107 110 0 386 7.629 7.429 1 T -5.620e+03 0.00e+00 a 0 104 110 0 387 7.631 7.179 1 T 6.934e+03 0.00e+00 a 0 104 111 0 388 7.624 7.111 1 T 4.320e+04 0.00e+00 a 0 104 108 0 389 7.775 4.334 1 T -5.893e+02 0.00e+00 a 0 9 11 0 390 8.988 5.695 1 T 2.752e+04 0.00e+00 a 0 0 0 0 391 8.807 5.695 1 T 3.369e+03 0.00e+00 a 0 0 0 0 393 4.013 8.309 1 T 2.174e+04 0.00e+00 a 0 0 0 0 394 4.052 8.226 1 T 5.357e+03 0.00e+00 a 0 0 0 0 396 4.226 8.104 1 T 1.293e+04 0.00e+00 a 0 0 0 0 397 4.061 7.660 1 T 8.024e+03 0.00e+00 a 0 0 0 0 398 4.338 8.478 1 T 9.966e+03 0.00e+00 a 0 0 0 0 400 4.380 8.549 1 T 3.010e+03 0.00e+00 a 0 0 0 0 401 4.440 7.732 1 T 2.642e+03 0.00e+00 a 0 0 0 0 402 4.440 8.341 1 T 6.455e+03 0.00e+00 a 0 0 0 0 403 4.329 7.732 1 T 6.204e+03 0.00e+00 a 0 0 0 0 404 4.624 8.104 1 T 1.046e+04 0.00e+00 a 0 0 0 0 405 4.624 7.629 1 T -6.856e+02 0.00e+00 a 0 0 0 0 406 2.640 7.731 1 T 8.493e+03 0.00e+00 a 0 0 0 0 407 2.743 8.307 1 T 2.898e+03 0.00e+00 a 0 0 0 0 408 5.293 8.307 1 T 9.090e+03 0.00e+00 a 0 0 0 0 409 7.427 10.059 1 T 9.614e+03 0.00e+00 a 0 0 0 0 411 7.123 10.072 1 T 5.265e+03 0.00e+00 a 0 0 0 0 413 3.064 7.630 1 T 2.244e+03 0.00e+00 a 0 0 0 0 414 1.516 7.770 1 T 7.146e+03 0.00e+00 a 0 0 0 0 415 1.935 7.770 1 T 1.152e+04 0.00e+00 a 0 0 0 0 416 4.156 7.770 1 T 1.338e+03 0.00e+00 a 0 0 0 0 417 3.644 8.342 1 T 2.096e+04 0.00e+00 a 0 0 0 0 418 4.994 8.486 1 T 3.956e+03 0.00e+00 a 0 0 0 0 419 2.994 8.478 1 T 1.387e+03 0.00e+00 a 0 0 0 0 420 2.808 8.808 1 T 8.015e+03 0.00e+00 a 0 0 0 0 421 2.994 8.807 1 T 1.266e+04 0.00e+00 a 0 0 0 0 422 3.080 8.104 1 T 5.872e+03 0.00e+00 a 0 0 0 0 423 1.260 8.105 1 T 5.500e+03 0.00e+00 a 0 0 0 0 424 5.694 8.990 1 T 3.155e+04 0.00e+00 a 0 0 0 0 425 5.694 8.807 1 T 2.457e+03 0.00e+00 a 0 0 0 0 426 5.694 8.470 1 T 2.872e+04 0.00e+00 a 0 0 0 0 427 5.293 8.809 1 T 3.050e+04 0.00e+00 a 0 0 0 0 428 5.316 8.675 1 T 4.970e+03 0.00e+00 a 0 0 0 0 429 4.379 8.995 1 T 1.437e+04 0.00e+00 a 0 0 0 0 430 7.661 8.987 1 T 6.226e+03 0.00e+00 a 0 0 0 0 431 8.204 8.988 1 T 5.209e+03 0.00e+00 a 0 0 0 0 433 7.753 8.343 1 T 1.683e+04 0.00e+00 a 0 0 0 0 434 4.284 8.340 1 T 1.936e+04 0.00e+00 a 0 0 0 0 435 4.327 8.291 1 T 8.185e+03 0.00e+00 a 0 0 0 0 436 4.327 7.774 1 T 5.788e+03 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523 1.519 1.931 1 T 6.376e+03 0.00e+00 a 0 0 0 0 524 0.463 1.268 1 T 2.928e+03 0.00e+00 a 0 0 0 0 525 0.633 1.285 1 T 3.573e+04 0.00e+00 a 0 0 0 0 526 0.631 0.880 1 T 7.599e+04 0.00e+00 a 0 0 0 0 527 0.455 0.899 1 T 3.118e+03 0.00e+00 a 0 0 0 0 528 0.474 4.007 1 T 4.733e+03 0.00e+00 a 0 0 0 0 529 0.905 4.004 1 T -2.886e+02 0.00e+00 a 0 0 0 0 530 1.271 4.013 1 T 2.879e+03 0.00e+00 a 0 0 0 0 531 1.262 4.223 1 T 1.815e+04 0.00e+00 a 0 0 0 0 532 1.329 4.431 1 T 6.325e+03 0.00e+00 a 0 0 0 0 533 2.639 3.029 1 T -5.888e+04 0.00e+00 a 0 0 0 0 534 3.000 3.301 1 T 6.743e+04 0.00e+00 a 0 0 0 0 535 3.110 3.298 1 T 1.820e+05 0.00e+00 a 0 0 0 0 536 3.192 3.738 1 T 2.186e+04 0.00e+00 a 0 0 0 0 537 3.311 3.952 1 T 9.199e+03 0.00e+00 a 0 0 0 0 538 3.308 3.979 1 T 1.348e+04 0.00e+00 a 0 0 0 0 539 3.656 4.306 1 T 7.152e+04 0.00e+00 a 0 0 0 0 540 3.757 4.059 1 T 1.211e+04 0.00e+00 a 0 0 0 0 541 3.620 3.781 1 T 1.248e+04 0.00e+00 a 0 0 0 0 544 2.731 5.286 1 T 6.379e+03 0.00e+00 a 0 0 0 0 545 2.816 5.298 1 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0.00e+00 a 0 0 0 0 567 1.791 7.775 1 T 7.960e+03 0.00e+00 a 0 0 0 0 568 1.932 7.729 1 T 3.305e+03 0.00e+00 a 0 0 0 0 569 1.260 7.405 1 T 5.239e+03 0.00e+00 a 0 0 0 0 570 4.224 7.413 1 T 5.511e+03 0.00e+00 a 0 0 0 0 571 4.329 8.339 1 T 5.000e+03 0.00e+00 a 0 0 0 0 572 4.319 8.202 1 T 1.011e+04 0.00e+00 a 0 0 0 0 573 4.803 8.807 1 T 1.771e+03 0.00e+00 a 0 0 0 0 574 4.791 8.484 1 T 5.052e+03 0.00e+00 a 0 0 0 0 575 3.311 8.801 1 T 5.696e+03 0.00e+00 a 0 0 0 0 576 2.912 8.552 1 T 7.805e+02 0.00e+00 a 0 0 0 0 577 2.801 8.485 1 T 6.368e+03 0.00e+00 a 0 0 0 0 578 1.739 8.038 1 T 4.633e+03 0.00e+00 a 0 0 0 0 579 1.928 7.196 1 T 5.369e+03 0.00e+00 a 0 0 0 0 580 1.359 7.126 1 T 5.548e+03 0.00e+00 a 0 0 0 0 581 3.076 7.124 1 T 2.182e+04 0.00e+00 a 0 0 0 0 582 4.336 1.518 1 T 7.133e+03 0.00e+00 a 0 0 0 0 583 4.056 1.664 1 T 7.102e+03 0.00e+00 a 0 0 0 0 584 3.979 1.930 1 T 6.036e+03 0.00e+00 a 0 0 0 0 585 4.011 0.458 1 T 6.701e+03 0.00e+00 a 0 0 0 0 587 1.673 2.804 1 T -3.978e+02 0.00e+00 a 0 0 0 0 588 5.695 2.807 1 T -4.847e+03 0.00e+00 a 0 0 0 0 589 5.287 2.807 1 T 7.079e+03 0.00e+00 a 0 0 0 0 590 0.464 1.623 1 T 1.854e+04 0.00e+00 a 0 0 0 0 591 0.899 1.622 1 T 3.160e+03 0.00e+00 a 0 0 0 0 592 0.896 1.246 1 T 1.371e+04 0.00e+00 a 0 0 0 0 593 1.932 2.391 1 T 4.150e+04 0.00e+00 a 0 0 0 0 594 2.127 2.264 1 T 2.159e+05 0.00e+00 a 0 0 0 0 595 2.068 2.229 1 T 3.074e+04 0.00e+00 a 0 0 0 0 596 4.335 1.798 1 T 4.194e+03 0.00e+00 a 0 0 0 0 597 4.386 1.336 1 T 8.249e+03 0.00e+00 a 0 0 0 0 598 4.438 1.336 1 T 4.000e+04 0.00e+00 a 0 0 0 0 599 4.226 1.265 1 T 5.611e+04 0.00e+00 a 0 0 0 0 600 4.317 1.237 1 T 7.358e+03 0.00e+00 a 0 0 0 0 601 4.010 0.636 1 T 1.181e+03 0.00e+00 a 0 0 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 2 aliased 11.98 ppm . . . 4.79 . . 30274 1 stop_ save_