data_30530 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30530 _Entry.Title ; Antimicrobial lasso peptide citrocin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-29 _Entry.Accession_date 2018-10-29 _Entry.Last_release_date 2019-01-09 _Entry.Original_release_date 2019-01-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30530 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 A. Link A. J. . . 30530 2 W. Cheung-Lee W. L. . . 30530 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 30530 RiPPs . 30530 'lasso peptide' . 30530 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30530 spectral_peak_list 1 30530 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 127 30530 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 . . 2019-07-09 2018-10-29 update BMRB 'update entry citation' 30530 1 . . 2019-03-07 2018-10-29 original author 'original release' 30530 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MW6 . 30530 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30530 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA118.006494 _Citation.PubMed_ID 30846564 _Citation.Full_citation . _Citation.Title ; Discovery and structure of the antimicrobial lasso peptide citrocin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 294 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 6822 _Citation.Page_last 6830 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Wai Ling' Cheung-Lee W. L. . . 30530 1 2 Madison Parry M. E. . . 30530 1 3 Alexis 'Jaramillo Cartagena' A. . . . 30530 1 4 Seth Darst S. A. . . 30530 1 5 'A James' Link A. J. . . 30530 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30530 _Assembly.ID 1 _Assembly.Name Citrocin _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 . . . . . . 30530 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30530 _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 ; GGVGKIIEYFIGGGVGRYG ; _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1901.173 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Isopeptide bond between N-terminus and glutamic acid side chain' _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 . 30530 1 2 . GLY . 30530 1 3 . VAL . 30530 1 4 . GLY . 30530 1 5 . LYS . 30530 1 6 . ILE . 30530 1 7 . ILE . 30530 1 8 . GLU . 30530 1 9 . TYR . 30530 1 10 . PHE . 30530 1 11 . ILE . 30530 1 12 . GLY . 30530 1 13 . GLY . 30530 1 14 . GLY . 30530 1 15 . VAL . 30530 1 16 . GLY . 30530 1 17 . ARG . 30530 1 18 . TYR . 30530 1 19 . GLY . 30530 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 30530 1 . GLY 2 2 30530 1 . VAL 3 3 30530 1 . GLY 4 4 30530 1 . LYS 5 5 30530 1 . ILE 6 6 30530 1 . ILE 7 7 30530 1 . GLU 8 8 30530 1 . TYR 9 9 30530 1 . PHE 10 10 30530 1 . ILE 11 11 30530 1 . GLY 12 12 30530 1 . GLY 13 13 30530 1 . GLY 14 14 30530 1 . VAL 15 15 30530 1 . GLY 16 16 30530 1 . ARG 17 17 30530 1 . TYR 18 18 30530 1 . GLY 19 19 30530 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 30530 _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 . 1563222 organism . 'Citrobacter pasteurii' 'Citrobacter pasteurii' . . Bacteria . Citrobacter pasteurii . . . . . . . . . . . . . 30530 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 30530 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30530 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30530 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.8 mg/mL citrocin, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 citrocin 'natural abundance' . . 1 $entity_1 . . 3.8 . . mg/mL . . . . 30530 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 30530 _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' 0 . M 30530 1 pH 7 . pH 30530 1 pressure 1 . atm 30530 1 temperature 283 . K 30530 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30530 _Software.ID 1 _Software.Type . _Software.Name Mnova _Software.Version 11.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' . . 30530 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30530 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30530 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30530 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30530 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30530 _Software.ID 3 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "HERMAN BERENDSEN'S GROUP" . . 30530 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30530 3 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 30530 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30530 _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 . 800 . . . 30530 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 30530 _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 . . . . . . . . . . . . . . . . 30530 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30530 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 30530 _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 H 1 'Deuterium Oxide' protons . . . . ppm 4.80 internal direct 1 . . . . . 30530 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 30530 _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' . . . 30530 1 2 '2D 1H-1H NOESY' . . . 30530 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 7.696 0.000 . . . . . . A 1 GLY H1 . 30530 1 2 . 1 1 1 1 GLY HA2 H 1 3.738 0.000 . . . . . . A 1 GLY HA2 . 30530 1 3 . 1 1 1 1 GLY HA3 H 1 3.800 0.000 . . . . . . A 1 GLY HA3 . 30530 1 4 . 1 1 2 2 GLY H H 1 8.380 0.000 . . . . . . A 2 GLY H . 30530 1 5 . 1 1 2 2 GLY HA2 H 1 3.644 0.000 . . . . . . A 2 GLY HA2 . 30530 1 6 . 1 1 2 2 GLY HA3 H 1 4.206 0.000 . . . . . . A 2 GLY HA3 . 30530 1 7 . 1 1 3 3 VAL H H 1 8.228 0.000 . . . . . . A 3 VAL H . 30530 1 8 . 1 1 3 3 VAL HA H 1 4.135 0.000 . . . . . . A 3 VAL HA . 30530 1 9 . 1 1 3 3 VAL HB H 1 1.817 0.000 . . . . . . A 3 VAL HB . 30530 1 10 . 1 1 3 3 VAL HG11 H 1 0.656 0.000 . . . . . . A 3 VAL HG11 . 30530 1 11 . 1 1 3 3 VAL HG12 H 1 0.656 0.000 . . . . . . A 3 VAL HG12 . 30530 1 12 . 1 1 3 3 VAL HG13 H 1 0.656 0.000 . . . . . . A 3 VAL HG13 . 30530 1 13 . 1 1 3 3 VAL HG21 H 1 0.656 0.000 . . . . . . A 3 VAL HG21 . 30530 1 14 . 1 1 3 3 VAL HG22 H 1 0.656 0.000 . . . . . . A 3 VAL HG22 . 30530 1 15 . 1 1 3 3 VAL HG23 H 1 0.656 0.000 . . . . . . A 3 VAL HG23 . 30530 1 16 . 1 1 4 4 GLY H H 1 7.879 0.000 . . . . . . A 4 GLY H . 30530 1 17 . 1 1 4 4 GLY HA2 H 1 3.557 0.000 . . . . . . A 4 GLY HA2 . 30530 1 18 . 1 1 4 4 GLY HA3 H 1 3.807 0.000 . . . . . . A 4 GLY HA3 . 30530 1 19 . 1 1 5 5 LYS H H 1 7.193 0.000 . . . . . . A 5 LYS H . 30530 1 20 . 1 1 5 5 LYS HA H 1 4.102 0.000 . . . . . . A 5 LYS HA . 30530 1 21 . 1 1 5 5 LYS HB2 H 1 1.454 0.000 . . . . . . A 5 LYS HB2 . 30530 1 22 . 1 1 5 5 LYS HB3 H 1 1.564 0.000 . . . . . . A 5 LYS HB3 . 30530 1 23 . 1 1 5 5 LYS HG2 H 1 1.124 0.000 . . . . . . A 5 LYS HG2 . 30530 1 24 . 1 1 5 5 LYS HG3 H 1 1.215 0.000 . . . . . . A 5 LYS HG3 . 30530 1 25 . 1 1 5 5 LYS HD2 H 1 1.406 0.000 . . . . . . A 5 LYS HD2 . 30530 1 26 . 1 1 5 5 LYS HD3 H 1 1.406 0.000 . . . . . . A 5 LYS HD3 . 30530 1 27 . 1 1 5 5 LYS HE2 H 1 2.719 0.000 . . . . . . A 5 LYS HE2 . 30530 1 28 . 1 1 5 5 LYS HE3 H 1 2.719 0.000 . . . . . . A 5 LYS HE3 . 30530 1 29 . 1 1 5 5 LYS HZ1 H 1 7.345 0.000 . . . . . . A 5 LYS HZ1 . 30530 1 30 . 1 1 5 5 LYS HZ2 H 1 7.345 0.000 . . . . . . A 5 LYS HZ2 . 30530 1 31 . 1 1 5 5 LYS HZ3 H 1 7.345 0.000 . . . . . . A 5 LYS HZ3 . 30530 1 32 . 1 1 6 6 ILE H H 1 8.578 0.000 . . . . . . A 6 ILE H . 30530 1 33 . 1 1 6 6 ILE HA H 1 3.993 0.000 . . . . . . A 6 ILE HA . 30530 1 34 . 1 1 6 6 ILE HB H 1 1.010 0.000 . . . . . . A 6 ILE HB . 30530 1 35 . 1 1 6 6 ILE HG12 H 1 0.749 0.000 . . . . . . A 6 ILE HG12 . 30530 1 36 . 1 1 6 6 ILE HG13 H 1 0.925 0.000 . . . . . . A 6 ILE HG13 . 30530 1 37 . 1 1 6 6 ILE HG21 H 1 0.655 0.000 . . . . . . A 6 ILE HG21 . 30530 1 38 . 1 1 6 6 ILE HG22 H 1 0.655 0.000 . . . . . . A 6 ILE HG22 . 30530 1 39 . 1 1 6 6 ILE HG23 H 1 0.655 0.000 . . . . . . A 6 ILE HG23 . 30530 1 40 . 1 1 6 6 ILE HD11 H 1 0.408 0.000 . . . . . . A 6 ILE HD11 . 30530 1 41 . 1 1 6 6 ILE HD12 H 1 0.408 0.000 . . . . . . A 6 ILE HD12 . 30530 1 42 . 1 1 6 6 ILE HD13 H 1 0.408 0.000 . . . . . . A 6 ILE HD13 . 30530 1 43 . 1 1 7 7 ILE H H 1 8.221 0.000 . . . . . . A 7 ILE H . 30530 1 44 . 1 1 7 7 ILE HA H 1 3.695 0.000 . . . . . . A 7 ILE HA . 30530 1 45 . 1 1 7 7 ILE HB H 1 1.397 0.000 . . . . . . A 7 ILE HB . 30530 1 46 . 1 1 7 7 ILE HG12 H 1 0.835 0.000 . . . . . . A 7 ILE HG12 . 30530 1 47 . 1 1 7 7 ILE HG13 H 1 1.322 0.000 . . . . . . A 7 ILE HG13 . 30530 1 48 . 1 1 7 7 ILE HG21 H 1 0.617 0.000 . . . . . . A 7 ILE HG21 . 30530 1 49 . 1 1 7 7 ILE HG22 H 1 0.617 0.000 . . . . . . A 7 ILE HG22 . 30530 1 50 . 1 1 7 7 ILE HG23 H 1 0.617 0.000 . . . . . . A 7 ILE HG23 . 30530 1 51 . 1 1 7 7 ILE HD11 H 1 0.332 0.000 . . . . . . A 7 ILE HD11 . 30530 1 52 . 1 1 7 7 ILE HD12 H 1 0.332 0.000 . . . . . . A 7 ILE HD12 . 30530 1 53 . 1 1 7 7 ILE HD13 H 1 0.332 0.000 . . . . . . A 7 ILE HD13 . 30530 1 54 . 1 1 8 8 GLU H H 1 7.662 0.000 . . . . . . A 8 GLU H . 30530 1 55 . 1 1 8 8 GLU HA H 1 3.853 0.000 . . . . . . A 8 GLU HA . 30530 1 56 . 1 1 8 8 GLU HB2 H 1 1.548 0.000 . . . . . . A 8 GLU HB2 . 30530 1 57 . 1 1 8 8 GLU HB3 H 1 1.591 0.000 . . . . . . A 8 GLU HB3 . 30530 1 58 . 1 1 8 8 GLU HG2 H 1 0.987 0.000 . . . . . . A 8 GLU HG2 . 30530 1 59 . 1 1 8 8 GLU HG3 H 1 0.987 0.000 . . . . . . A 8 GLU HG3 . 30530 1 60 . 1 1 9 9 TYR H H 1 7.937 0.000 . . . . . . A 9 TYR H . 30530 1 61 . 1 1 9 9 TYR HA H 1 4.085 0.000 . . . . . . A 9 TYR HA . 30530 1 62 . 1 1 9 9 TYR HB2 H 1 2.573 0.000 . . . . . . A 9 TYR HB2 . 30530 1 63 . 1 1 9 9 TYR HB3 H 1 2.628 0.000 . . . . . . A 9 TYR HB3 . 30530 1 64 . 1 1 9 9 TYR HD1 H 1 6.800 0.000 . . . . . . A 9 TYR HD1 . 30530 1 65 . 1 1 9 9 TYR HD2 H 1 6.800 0.000 . . . . . . A 9 TYR HD2 . 30530 1 66 . 1 1 9 9 TYR HE1 H 1 6.566 0.000 . . . . . . A 9 TYR HE1 . 30530 1 67 . 1 1 9 9 TYR HE2 H 1 6.566 0.000 . . . . . . A 9 TYR HE2 . 30530 1 68 . 1 1 10 10 PHE H H 1 7.308 0.000 . . . . . . A 10 PHE H . 30530 1 69 . 1 1 10 10 PHE HA H 1 4.344 0.000 . . . . . . A 10 PHE HA . 30530 1 70 . 1 1 10 10 PHE HB2 H 1 2.746 0.000 . . . . . . A 10 PHE HB2 . 30530 1 71 . 1 1 10 10 PHE HB3 H 1 2.794 0.000 . . . . . . A 10 PHE HB3 . 30530 1 72 . 1 1 10 10 PHE HD1 H 1 6.871 0.000 . . . . . . A 10 PHE HD1 . 30530 1 73 . 1 1 10 10 PHE HD2 H 1 6.871 0.000 . . . . . . A 10 PHE HD2 . 30530 1 74 . 1 1 10 10 PHE HE1 H 1 6.788 0.000 . . . . . . A 10 PHE HE1 . 30530 1 75 . 1 1 10 10 PHE HE2 H 1 6.788 0.000 . . . . . . A 10 PHE HE2 . 30530 1 76 . 1 1 11 11 ILE H H 1 7.790 0.000 . . . . . . A 11 ILE H . 30530 1 77 . 1 1 11 11 ILE HA H 1 3.898 0.000 . . . . . . A 11 ILE HA . 30530 1 78 . 1 1 11 11 ILE HB H 1 1.553 0.000 . . . . . . A 11 ILE HB . 30530 1 79 . 1 1 11 11 ILE HG12 H 1 0.832 0.000 . . . . . . A 11 ILE HG12 . 30530 1 80 . 1 1 11 11 ILE HG13 H 1 1.085 0.000 . . . . . . A 11 ILE HG13 . 30530 1 81 . 1 1 11 11 ILE HG21 H 1 0.627 0.000 . . . . . . A 11 ILE HG21 . 30530 1 82 . 1 1 11 11 ILE HG22 H 1 0.627 0.000 . . . . . . A 11 ILE HG22 . 30530 1 83 . 1 1 11 11 ILE HG23 H 1 0.627 0.000 . . . . . . A 11 ILE HG23 . 30530 1 84 . 1 1 11 11 ILE HD11 H 1 0.539 0.000 . . . . . . A 11 ILE HD11 . 30530 1 85 . 1 1 11 11 ILE HD12 H 1 0.539 0.000 . . . . . . A 11 ILE HD12 . 30530 1 86 . 1 1 11 11 ILE HD13 H 1 0.539 0.000 . . . . . . A 11 ILE HD13 . 30530 1 87 . 1 1 12 12 GLY H H 1 8.393 0.000 . . . . . . A 12 GLY H . 30530 1 88 . 1 1 12 12 GLY HA2 H 1 3.626 0.000 . . . . . . A 12 GLY HA2 . 30530 1 89 . 1 1 12 12 GLY HA3 H 1 3.753 0.000 . . . . . . A 12 GLY HA3 . 30530 1 90 . 1 1 13 13 GLY H H 1 7.962 0.000 . . . . . . A 13 GLY H . 30530 1 91 . 1 1 13 13 GLY HA2 H 1 3.643 0.000 . . . . . . A 13 GLY HA2 . 30530 1 92 . 1 1 13 13 GLY HA3 H 1 3.877 0.000 . . . . . . A 13 GLY HA3 . 30530 1 93 . 1 1 14 14 GLY H H 1 8.114 0.000 . . . . . . A 14 GLY H . 30530 1 94 . 1 1 14 14 GLY HA2 H 1 3.644 0.000 . . . . . . A 14 GLY HA2 . 30530 1 95 . 1 1 14 14 GLY HA3 H 1 3.723 0.000 . . . . . . A 14 GLY HA3 . 30530 1 96 . 1 1 15 15 VAL H H 1 7.765 0.000 . . . . . . A 15 VAL H . 30530 1 97 . 1 1 15 15 VAL HA H 1 4.155 0.000 . . . . . . A 15 VAL HA . 30530 1 98 . 1 1 15 15 VAL HB H 1 1.814 0.000 . . . . . . A 15 VAL HB . 30530 1 99 . 1 1 15 15 VAL HG11 H 1 0.640 0.000 . . . . . . A 15 VAL HG11 . 30530 1 100 . 1 1 15 15 VAL HG12 H 1 0.640 0.000 . . . . . . A 15 VAL HG12 . 30530 1 101 . 1 1 15 15 VAL HG13 H 1 0.640 0.000 . . . . . . A 15 VAL HG13 . 30530 1 102 . 1 1 15 15 VAL HG21 H 1 0.640 0.000 . . . . . . A 15 VAL HG21 . 30530 1 103 . 1 1 15 15 VAL HG22 H 1 0.640 0.000 . . . . . . A 15 VAL HG22 . 30530 1 104 . 1 1 15 15 VAL HG23 H 1 0.640 0.000 . . . . . . A 15 VAL HG23 . 30530 1 105 . 1 1 16 16 GLY H H 1 8.271 0.000 . . . . . . A 16 GLY H . 30530 1 106 . 1 1 16 16 GLY HA2 H 1 3.699 0.000 . . . . . . A 16 GLY HA2 . 30530 1 107 . 1 1 16 16 GLY HA3 H 1 3.959 0.000 . . . . . . A 16 GLY HA3 . 30530 1 108 . 1 1 17 17 ARG H H 1 8.149 0.000 . . . . . . A 17 ARG H . 30530 1 109 . 1 1 17 17 ARG HA H 1 5.174 0.000 . . . . . . A 17 ARG HA . 30530 1 110 . 1 1 17 17 ARG HB2 H 1 1.122 0.000 . . . . . . A 17 ARG HB2 . 30530 1 111 . 1 1 17 17 ARG HB3 H 1 1.172 0.000 . . . . . . A 17 ARG HB3 . 30530 1 112 . 1 1 17 17 ARG HG2 H 1 1.000 0.000 . . . . . . A 17 ARG HG2 . 30530 1 113 . 1 1 17 17 ARG HG3 H 1 1.332 0.000 . . . . . . A 17 ARG HG3 . 30530 1 114 . 1 1 17 17 ARG HD2 H 1 2.720 0.000 . . . . . . A 17 ARG HD2 . 30530 1 115 . 1 1 17 17 ARG HD3 H 1 2.720 0.000 . . . . . . A 17 ARG HD3 . 30530 1 116 . 1 1 17 17 ARG HE H 1 6.839 0.000 . . . . . . A 17 ARG HE . 30530 1 117 . 1 1 18 18 TYR H H 1 9.188 0.000 . . . . . . A 18 TYR H . 30530 1 118 . 1 1 18 18 TYR HA H 1 4.619 0.000 . . . . . . A 18 TYR HA . 30530 1 119 . 1 1 18 18 TYR HB2 H 1 2.787 0.000 . . . . . . A 18 TYR HB2 . 30530 1 120 . 1 1 18 18 TYR HB3 H 1 2.787 0.000 . . . . . . A 18 TYR HB3 . 30530 1 121 . 1 1 18 18 TYR HD1 H 1 6.689 0.000 . . . . . . A 18 TYR HD1 . 30530 1 122 . 1 1 18 18 TYR HD2 H 1 6.689 0.000 . . . . . . A 18 TYR HD2 . 30530 1 123 . 1 1 18 18 TYR HE1 H 1 6.555 0.000 . . . . . . A 18 TYR HE1 . 30530 1 124 . 1 1 18 18 TYR HE2 H 1 6.555 0.000 . . . . . . A 18 TYR HE2 . 30530 1 125 . 1 1 19 19 GLY H H 1 8.311 0.000 . . . . . . A 19 GLY H . 30530 1 126 . 1 1 19 19 GLY HA2 H 1 3.482 0.000 . . . . . . A 19 GLY HA2 . 30530 1 127 . 1 1 19 19 GLY HA3 H 1 3.548 0.000 . . . . . . A 19 GLY HA3 . 30530 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 30530 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 1 2.721 9.190 1 U 63.510 0 e 0 0 0 2 1.328 9.190 1 U 10.650 0 e 0 0 0 3 1.169 9.190 1 U 385.590 0 e 0 0 0 4 1.123 9.190 1 U 518.680 0 e 0 0 0 5 0.925 9.190 1 U 72.640 0 e 0 0 0 6 0.662 9.190 1 U 20.260 0 e 0 0 0 7 0.629 9.190 1 U 19.890 0 e 0 0 0 8 9.123 9.189 1 U 331.100 0 e 0 0 0 9 8.578 9.189 1 U 331.950 0 e 0 0 0 10 6.694 9.189 1 U 241.150 0 e 0 0 0 11 5.173 9.189 1 U 539.690 0 e 0 0 0 12 2.787 9.189 1 U 139.320 0 e 0 0 0 13 1.005 9.189 1 U 63.800 0 e 0 0 0 14 0.969 9.189 1 U 19.010 0 e 0 0 0 15 0.749 9.189 1 U 7.670 0 e 0 0 0 16 9.071 9.188 1 U 31.060 0 e 0 0 0 17 9.026 9.188 1 U 4.070 0 e 0 0 0 18 8.146 9.188 1 U 2.430 0 e 0 0 0 19 4.619 9.188 1 U 136.290 0 e 0 0 0 20 3.809 9.188 1 U 35.350 0 e 0 0 0 21 1.561 9.188 1 U 36.010 0 e 0 0 0 22 8.309 9.187 1 U 8.980 0 e 0 0 0 23 7.879 9.187 1 U 45.930 0 e 0 0 0 24 7.665 9.187 1 U 18.900 0 e 0 0 0 25 7.191 9.187 1 U 20.070 0 e 0 0 0 26 6.554 9.187 1 U 10.440 0 e 0 0 0 27 3.696 9.187 1 U 36.190 0 e 0 0 0 28 3.553 9.187 1 U 6.930 0 e 0 0 0 29 1.588 9.187 1 U 74.480 0 e 0 0 0 30 3.998 8.590 1 U 112.600 0 e 0 0 0 31 8.225 8.580 1 U 46.230 0 e 0 0 0 32 7.191 8.580 1 U 514.280 0 e 0 0 0 33 8.514 8.579 1 U 588.270 0 e 0 0 0 34 4.101 8.579 1 U 74.110 0 e 0 0 0 35 3.553 8.579 1 U 36.430 0 e 0 0 0 36 2.719 8.579 1 U 31.780 0 e 0 0 0 37 1.564 8.579 1 U 76.640 0 e 0 0 0 38 1.201 8.579 1 U 13.060 0 e 0 0 0 39 1.176 8.579 1 U 26.250 0 e 0 0 0 40 0.925 8.579 1 U 383.570 0 e 0 0 0 41 0.749 8.579 1 U 78.310 0 e 0 0 0 42 3.809 8.578 1 U 40.690 0 e 0 0 0 43 1.442 8.578 1 U 92.490 0 e 0 0 0 44 1.403 8.578 1 U 70.260 0 e 0 0 0 45 1.011 8.578 1 U 249.290 0 e 0 0 0 46 0.655 8.578 1 U 190.330 0 e 0 0 0 47 0.408 8.578 1 U 54.020 0 e 0 0 0 48 8.461 8.577 1 U 27.130 0 e 0 0 0 49 8.407 8.577 1 U 47.700 0 e 0 0 0 50 8.314 8.577 1 U 6.880 0 e 0 0 0 51 3.993 8.577 1 U 90.440 0 e 0 0 0 52 1.124 8.577 1 U 139.510 0 e 0 0 0 53 8.380 8.576 1 U 44.830 0 e 0 0 0 54 3.992 8.560 1 U 16.120 0 e 0 0 0 55 3.900 8.397 1 U 612.770 0 e 0 0 0 56 7.959 8.396 1 U 226.130 0 e 0 0 0 57 7.783 8.396 1 U 95.540 0 e 0 0 0 58 0.611 8.395 1 U 221.330 0 e 0 0 0 59 3.753 8.394 1 U 663.130 0 e 0 0 0 60 1.088 8.394 1 U 8.610 0 e 0 0 0 61 0.539 8.393 1 U 18.630 0 e 0 0 0 62 3.626 8.392 1 U 757.300 0 e 0 0 0 63 1.561 8.390 1 U 103.410 0 e 0 0 0 64 2.759 8.385 1 U 16.820 0 e 0 0 0 65 4.206 8.381 1 U 225.860 0 e 0 0 0 66 2.789 8.381 1 U 65.090 0 e 0 0 0 67 2.788 8.381 1 U 65.090 0 e 0 0 0 68 3.792 8.380 1 U 418.670 0 e 0 0 0 69 3.644 8.380 1 U 888.870 0 e 0 0 0 70 8.146 8.379 1 U 535.510 0 e 0 0 0 71 7.695 8.379 1 U 237.510 0 e 0 0 0 72 4.143 8.379 1 U 13.280 0 e 0 0 0 73 3.957 8.379 1 U 56.010 0 e 0 0 0 74 0.648 8.379 1 U 172.760 0 e 0 0 0 75 4.620 8.378 1 U 10.680 0 e 0 0 0 76 1.586 8.378 1 U 76.770 0 e 0 0 0 77 7.958 8.365 1 U 19.610 0 e 0 0 0 78 3.548 8.311 1 U 594.260 0 e 0 0 0 79 3.482 8.311 1 U 376.150 0 e 0 0 0 80 4.154 8.310 1 U 22.900 0 e 0 0 0 81 3.810 8.310 1 U 21.070 0 e 0 0 0 82 2.791 8.310 1 U 586.940 0 e 0 0 0 83 4.619 8.309 1 U 422.780 0 e 0 0 0 84 6.694 8.308 1 U 100.720 0 e 0 0 0 85 2.745 8.308 1 U 26.500 0 e 0 0 0 86 7.956 8.307 1 U 0.780 0 e 0 0 0 87 3.694 8.307 1 U 20.980 0 e 0 0 0 88 3.648 8.307 1 U 47.150 0 e 0 0 0 89 0.648 8.307 1 U 69.900 0 e 0 0 0 90 3.644 8.275 1 U 131.980 0 e 0 0 0 91 7.765 8.272 1 U 159.770 0 e 0 0 0 92 3.959 8.272 1 U 498.720 0 e 0 0 0 93 7.668 8.271 1 U 77.040 0 e 0 0 0 94 4.082 8.271 1 U 9.990 0 e 0 0 0 95 3.699 8.271 1 U 579.880 0 e 0 0 0 96 2.791 8.271 1 U 27.400 0 e 0 0 0 97 1.554 8.271 1 U 15.330 0 e 0 0 0 98 0.986 8.271 1 U 8.960 0 e 0 0 0 99 4.155 8.270 1 U 950.700 0 e 0 0 0 100 1.815 8.270 1 U 148.270 0 e 0 0 0 101 1.583 8.270 1 U 32.050 0 e 0 0 0 102 0.640 8.270 1 U 419.380 0 e 0 0 0 103 7.958 8.269 1 U 19.120 0 e 0 0 0 104 0.332 8.267 1 U 14.380 0 e 0 0 0 105 1.326 8.264 1 U 5.100 0 e 0 0 0 106 1.399 8.261 1 U 5.190 0 e 0 0 0 107 4.135 8.233 1 U 405.540 0 e 0 0 0 108 2.788 8.232 1 U 4.870 0 e 0 0 0 109 3.566 8.230 1 U 10.190 0 e 0 0 0 110 3.648 8.229 1 U 1165.960 0 e 0 0 0 111 4.618 8.228 1 U 2.360 0 e 0 0 0 112 4.205 8.228 1 U 447.510 0 e 0 0 0 113 1.817 8.228 1 U 276.050 0 e 0 0 0 114 1.141 8.228 1 U 11.380 0 e 0 0 0 115 7.877 8.227 1 U 70.850 0 e 0 0 0 116 3.803 8.227 1 U 1.330 0 e 0 0 0 117 0.656 8.227 1 U 852.730 0 e 0 0 0 118 8.012 8.224 1 U 12.680 0 e 0 0 0 119 3.549 8.224 1 U 9.110 0 e 0 0 0 120 8.061 8.223 1 U 70.790 0 e 0 0 0 121 7.962 8.222 1 U 59.210 0 e 0 0 0 122 2.719 8.222 1 U 28.000 0 e 0 0 0 123 7.668 8.221 1 U 38.630 0 e 0 0 0 124 7.401 8.221 1 U 13.560 0 e 0 0 0 125 6.555 8.221 1 U 3.830 0 e 0 0 0 126 3.996 8.221 1 U 995.420 0 e 0 0 0 127 3.695 8.221 1 U 1020.590 0 e 0 0 0 128 1.397 8.221 1 U 613.120 0 e 0 0 0 129 1.322 8.221 1 U 385.150 0 e 0 0 0 130 1.127 8.221 1 U 11.950 0 e 0 0 0 131 0.748 8.220 1 U 323.810 0 e 0 0 0 132 0.406 8.220 1 U 26.980 0 e 0 0 0 133 0.332 8.220 1 U 147.780 0 e 0 0 0 134 1.005 8.219 1 U 59.400 0 e 0 0 0 135 0.925 8.219 1 U 98.270 0 e 0 0 0 136 0.835 8.219 1 U 179.720 0 e 0 0 0 137 0.617 8.218 1 U 419.280 0 e 0 0 0 138 6.555 8.217 1 U 3.830 0 e 0 0 0 139 1.438 8.216 1 U 54.000 0 e 0 0 0 140 5.174 8.153 1 U 89.530 0 e 0 0 0 141 1.122 8.150 1 U 209.260 0 e 0 0 0 142 3.956 8.149 1 U 477.010 0 e 0 0 0 143 1.331 8.149 1 U 91.510 0 e 0 0 0 144 1.172 8.149 1 U 321.810 0 e 0 0 0 145 3.699 8.148 1 U 1374.460 0 e 0 0 0 146 1.588 8.148 1 U 49.670 0 e 0 0 0 147 1.000 8.148 1 U 63.970 0 e 0 0 0 148 4.201 8.147 1 U 13.740 0 e 0 0 0 149 3.802 8.147 1 U 14.670 0 e 0 0 0 150 2.720 8.147 1 U 31.930 0 e 0 0 0 151 7.692 8.146 1 U 120.040 0 e 0 0 0 152 4.139 8.146 1 U 72.280 0 e 0 0 0 153 0.644 8.145 1 U 142.180 0 e 0 0 0 154 7.885 8.142 1 U 66.630 0 e 0 0 0 155 1.563 8.142 1 U 19.690 0 e 0 0 0 156 4.146 8.125 1 U 12.440 0 e 0 0 0 157 7.679 8.116 1 U 24.620 0 e 0 0 0 158 0.333 8.116 1 U 5.090 0 e 0 0 0 159 0.638 8.115 1 U 141.850 0 e 0 0 0 160 4.086 8.114 1 U 10.790 0 e 0 0 0 161 3.881 8.114 1 U 210.660 0 e 0 0 0 162 3.723 8.114 1 U 892.720 0 e 0 0 0 163 3.644 8.114 1 U 866.850 0 e 0 0 0 164 7.957 8.113 1 U 648.010 0 e 0 0 0 165 6.798 8.113 1 U 1.400 0 e 0 0 0 166 7.766 8.112 1 U 342.940 0 e 0 0 0 167 3.643 7.963 1 U 756.700 0 e 0 0 0 168 3.877 7.962 1 U 719.330 0 e 0 0 0 169 3.753 7.962 1 U 224.760 0 e 0 0 0 170 1.559 7.959 1 U 21.820 0 e 0 0 0 171 0.631 7.959 1 U 78.720 0 e 0 0 0 172 6.796 7.955 1 U 109.380 0 e 0 0 0 173 7.794 7.954 1 U 350.130 0 e 0 0 0 174 7.308 7.951 1 U 53.360 0 e 0 0 0 175 2.628 7.938 1 U 226.460 0 e 0 0 0 176 7.305 7.937 1 U 98.890 0 e 0 0 0 177 6.802 7.937 1 U 220.030 0 e 0 0 0 178 6.694 7.937 1 U 0.590 0 e 0 0 0 179 6.558 7.937 1 U 46.660 0 e 0 0 0 180 3.854 7.937 1 U 906.050 0 e 0 0 0 181 2.573 7.937 1 U 315.050 0 e 0 0 0 182 1.575 7.937 1 U 137.270 0 e 0 0 0 183 0.981 7.937 1 U 50.790 0 e 0 0 0 184 0.628 7.937 1 U 74.250 0 e 0 0 0 185 0.332 7.937 1 U 70.740 0 e 0 0 0 186 7.667 7.936 1 U 183.220 0 e 0 0 0 187 4.085 7.936 1 U 236.900 0 e 0 0 0 188 7.343 7.880 1 U 56.160 0 e 0 0 0 189 7.194 7.880 1 U 12.090 0 e 0 0 0 190 4.134 7.880 1 U 861.950 0 e 0 0 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567.540 0 e 0 0 0 538 0.841 1.540 1 U 119.870 0 e 0 0 0 539 1.127 1.455 1 U 373.740 0 e 0 0 0 540 1.223 1.453 1 U 46.730 0 e 0 0 0 541 0.638 1.447 1 U 122.440 0 e 0 0 0 542 0.407 1.447 1 U 4.930 0 e 0 0 0 543 1.005 1.446 1 U 223.830 0 e 0 0 0 544 1.132 1.404 1 U 406.950 0 e 0 0 0 545 0.406 1.402 1 U 57.500 0 e 0 0 0 546 0.651 1.401 1 U 67.590 0 e 0 0 0 547 0.926 1.398 1 U 63.460 0 e 0 0 0 548 0.750 1.398 1 U 48.370 0 e 0 0 0 549 0.843 1.397 1 U 178.410 0 e 0 0 0 550 0.613 1.396 1 U 461.850 0 e 0 0 0 551 1.219 1.395 1 U 1090.590 0 e 0 0 0 552 1.003 1.395 1 U 502.650 0 e 0 0 0 553 0.333 1.393 1 U 581.270 0 e 0 0 0 554 0.614 1.342 1 U 394.700 0 e 0 0 0 555 1.004 1.335 1 U 1795.020 0 e 0 0 0 556 0.754 1.327 1 U 14.690 0 e 0 0 0 557 0.644 1.327 1 U 46.760 0 e 0 0 0 558 1.159 1.325 1 U 766.600 0 e 0 0 0 559 0.331 1.325 1 U 227.380 0 e 0 0 0 560 0.837 1.320 1 U 1776.440 0 e 0 0 0 561 0.611 1.302 1 U 141.980 0 e 0 0 0 562 1.126 1.205 1 U 7349.140 0 e 0 0 0 563 1.006 1.153 1 U 1365.810 0 e 0 0 0 564 0.662 1.123 1 U 51.790 0 e 0 0 0 565 0.409 1.121 1 U 27.690 0 e 0 0 0 566 1.006 1.113 1 U 2612.010 0 e 0 0 0 567 0.547 1.108 1 U 102.440 0 e 0 0 0 568 0.608 1.086 1 U 27.160 0 e 0 0 0 569 0.836 1.084 1 U 1452.900 0 e 0 0 0 570 0.410 1.074 1 U 17.350 0 e 0 0 0 571 0.538 1.051 1 U 68.980 0 e 0 0 0 572 0.401 1.041 1 U 98.690 0 e 0 0 0 573 0.424 1.038 1 U 82.840 0 e 0 0 0 574 0.655 1.015 1 U 1889.730 0 e 0 0 0 575 0.751 1.013 1 U 113.810 0 e 0 0 0 576 0.332 0.997 1 U 23.740 0 e 0 0 0 577 0.547 0.985 1 U 50.220 0 e 0 0 0 578 0.407 0.976 1 U 33.270 0 e 0 0 0 579 0.667 0.924 1 U 72.900 0 e 0 0 0 580 0.567 0.922 1 U 4.000 0 e 0 0 0 581 0.406 0.922 1 U 235.370 0 e 0 0 0 582 0.241 0.922 1 U 18.900 0 e 0 0 0 583 0.205 0.921 1 U 11.850 0 e 0 0 0 584 0.750 0.915 1 U 1246.150 0 e 0 0 0 585 0.546 0.863 1 U 159.640 0 e 0 0 0 586 0.542 0.839 1 U 412.510 0 e 0 0 0 587 0.471 0.834 1 U 0.960 0 e 0 0 0 588 0.332 0.834 1 U 179.230 0 e 0 0 0 589 0.612 0.829 1 U 634.760 0 e 0 0 0 590 0.631 0.748 1 U 965.220 0 e 0 0 0 591 0.406 0.748 1 U 674.750 0 e 0 0 0 592 0.339 0.748 1 U 49.620 0 e 0 0 0 593 0.308 0.748 1 U 35.990 0 e 0 0 0 594 0.679 0.747 1 U 2687.730 0 e 0 0 0 595 0.592 0.746 1 U 381.730 0 e 0 0 0 596 0.536 0.746 1 U 118.780 0 e 0 0 0 597 0.491 0.745 1 U 76.250 0 e 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 1 . . H 1 H . . 11 ppm . . . 5 . . 30530 1 stop_ save_