data_30625 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30625 _Entry.Title ; Antimicrobial lasso peptide ubonodin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-05 _Entry.Accession_date 2019-07-05 _Entry.Last_release_date 2019-11-26 _Entry.Original_release_date 2019-11-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30625 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. . . 30625 2 W. Cheung-Lee W. L. . . 30625 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Antibiotic . 30625 'Lasso peptide' . 30625 RiPPs . 30625 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30625 spectral_peak_list 1 30625 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 172 30625 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-10-16 2019-07-05 update BMRB 'update entry citation' 30625 1 . . 2019-12-02 2019-07-05 original author 'original release' 30625 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6POR . 30625 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30625 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31765515 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Discovery of ubonodin, an antimicrobial lasso peptide active against members of the Burkholderia cepacia complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem. _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 9 _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 1335 _Citation.Page_last 1340 _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 W. Cheung-Lee W. L. . . 30625 1 2 M. Parry M. E. . . 30625 1 3 C. Zong C. . . . 30625 1 4 A. Cartagena A. J. . . 30625 1 5 S. Darst S. A. . . 30625 1 6 N. Connell N. D. . . 30625 1 7 R. Russo R. . . . 30625 1 8 A. Link A. J. . . 30625 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30625 _Assembly.ID 1 _Assembly.Name Ubonodin _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 . . . . . . 30625 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30625 _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 ; GGDGSIAEYFNRPMHIHDWQ IMDSGYYG ; _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 28 _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 3220.489 _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 . 30625 1 2 . GLY . 30625 1 3 . ASP . 30625 1 4 . GLY . 30625 1 5 . SER . 30625 1 6 . ILE . 30625 1 7 . ALA . 30625 1 8 . GLU . 30625 1 9 . TYR . 30625 1 10 . PHE . 30625 1 11 . ASN . 30625 1 12 . ARG . 30625 1 13 . PRO . 30625 1 14 . MET . 30625 1 15 . HIS . 30625 1 16 . ILE . 30625 1 17 . HIS . 30625 1 18 . ASP . 30625 1 19 . TRP . 30625 1 20 . GLN . 30625 1 21 . ILE . 30625 1 22 . MET . 30625 1 23 . ASP . 30625 1 24 . SER . 30625 1 25 . GLY . 30625 1 26 . TYR . 30625 1 27 . TYR . 30625 1 28 . GLY . 30625 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 30625 1 . GLY 2 2 30625 1 . ASP 3 3 30625 1 . GLY 4 4 30625 1 . SER 5 5 30625 1 . ILE 6 6 30625 1 . ALA 7 7 30625 1 . GLU 8 8 30625 1 . TYR 9 9 30625 1 . PHE 10 10 30625 1 . ASN 11 11 30625 1 . ARG 12 12 30625 1 . PRO 13 13 30625 1 . MET 14 14 30625 1 . HIS 15 15 30625 1 . ILE 16 16 30625 1 . HIS 17 17 30625 1 . ASP 18 18 30625 1 . TRP 19 19 30625 1 . GLN 20 20 30625 1 . ILE 21 21 30625 1 . MET 22 22 30625 1 . ASP 23 23 30625 1 . SER 24 24 30625 1 . GLY 25 25 30625 1 . TYR 26 26 30625 1 . TYR 27 27 30625 1 . GLY 28 28 30625 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 30625 _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 . 101571 organism . 'Burkholderia ubonensis' 'Burkholderia ubonensis' . . Bacteria . Burkholderia ubonensis . . . . . . . . . . . WJ58_02830 . 30625 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 30625 _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 BL21' . . 511693 . . . . . . . . . . . . 30625 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30625 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '9 mg/mL Ubonodin, 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 Ubonodin 'natural abundance' 1 $assembly 1 $entity_1 . . 9 . . mg/mL . . . . 30625 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30625 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4.6 mg/mL Ubonodin, 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 Ubonodin 'natural abundance' 1 $assembly 1 $entity_1 . . 4.6 . . mg/mL . . . . 30625 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30625 _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 . M 30625 1 pH 7 . pH 30625 1 pressure 1 . atm 30625 1 temperature 295.2 . K 30625 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30625 _Software.ID 1 _Software.Type . _Software.Name 'MestreLab (Mnova / MestReNova / MestReC)' _Software.Version 11.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' . . 30625 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30625 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30625 _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' . . 30625 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30625 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30625 _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" . . 30625 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30625 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 30625 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 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 30625 _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' . 800 . . . 30625 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 30625 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30625 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30625 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30625 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30625 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30625 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 30625 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 2 'Deuterium Oxide' protons . . . . ppm 4.8 na indirect 1.0 . . . . . 30625 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 30625 _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' . . . 30625 1 2 '2D 1H-1H TOCSY' . . . 30625 1 3 '2D 1H-1H COSY' . . . 30625 1 4 '2D 1H-1H NOESY' . . . 30625 1 5 '2D 1H-1H NOESY' . . . 30625 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 7.834 0.000 . . . . . . A 1 GLY H1 . 30625 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.033 0.000 . . . . . . A 1 GLY HA2 . 30625 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.817 0.000 . . . . . . A 1 GLY HA3 . 30625 1 4 . 1 . 1 2 2 GLY H H 1 8.545 0.000 . . . . . . A 2 GLY H . 30625 1 5 . 1 . 1 2 2 GLY HA2 H 1 3.719 0.000 . . . . . . A 2 GLY HA2 . 30625 1 6 . 1 . 1 2 2 GLY HA3 H 1 4.407 0.000 . . . . . . A 2 GLY HA3 . 30625 1 7 . 1 . 1 3 3 ASP H H 1 8.635 0.000 . . . . . . A 3 ASP H . 30625 1 8 . 1 . 1 3 3 ASP HA H 1 5.043 0.000 . . . . . . A 3 ASP HA . 30625 1 9 . 1 . 1 3 3 ASP HB2 H 1 2.742 0.000 . . . . . . A 3 ASP HB2 . 30625 1 10 . 1 . 1 3 3 ASP HB3 H 1 2.639 0.000 . . . . . . A 3 ASP HB3 . 30625 1 11 . 1 . 1 4 4 GLY H H 1 8.033 0.000 . . . . . . A 4 GLY H . 30625 1 12 . 1 . 1 4 4 GLY HA2 H 1 3.959 0.000 . . . . . . A 4 GLY HA2 . 30625 1 13 . 1 . 1 4 4 GLY HA3 H 1 3.623 0.000 . . . . . . A 4 GLY HA3 . 30625 1 14 . 1 . 1 5 5 SER H H 1 7.208 0.000 . . . . . . A 5 SER H . 30625 1 15 . 1 . 1 5 5 SER HA H 1 4.287 0.000 . . . . . . A 5 SER HA . 30625 1 16 . 1 . 1 5 5 SER HB2 H 1 3.676 0.000 . . . . . . A 5 SER HB2 . 30625 1 17 . 1 . 1 5 5 SER HB3 H 1 3.615 0.000 . . . . . . A 5 SER HB3 . 30625 1 18 . 1 . 1 6 6 ILE H H 1 8.609 0.000 . . . . . . A 6 ILE H . 30625 1 19 . 1 . 1 6 6 ILE HA H 1 4.131 0.000 . . . . . . A 6 ILE HA . 30625 1 20 . 1 . 1 6 6 ILE HB H 1 0.824 0.000 . . . . . . A 6 ILE HB . 30625 1 21 . 1 . 1 6 6 ILE HG12 H 1 1.243 0.000 . . . . . . A 6 ILE HG12 . 30625 1 22 . 1 . 1 6 6 ILE HG13 H 1 0.694 0.000 . . . . . . A 6 ILE HG13 . 30625 1 23 . 1 . 1 6 6 ILE HG21 H 1 0.768 0.000 . . . . . . A 6 ILE HG21 . 30625 1 24 . 1 . 1 6 6 ILE HG22 H 1 0.768 0.000 . . . . . . A 6 ILE HG22 . 30625 1 25 . 1 . 1 6 6 ILE HG23 H 1 0.768 0.000 . . . . . . A 6 ILE HG23 . 30625 1 26 . 1 . 1 6 6 ILE HD11 H 1 0.506 0.000 . . . . . . A 6 ILE HD11 . 30625 1 27 . 1 . 1 6 6 ILE HD12 H 1 0.506 0.000 . . . . . . A 6 ILE HD12 . 30625 1 28 . 1 . 1 6 6 ILE HD13 H 1 0.506 0.000 . . . . . . A 6 ILE HD13 . 30625 1 29 . 1 . 1 7 7 ALA H H 1 8.692 0.000 . . . . . . A 7 ALA H . 30625 1 30 . 1 . 1 7 7 ALA HA H 1 3.730 0.000 . . . . . . A 7 ALA HA . 30625 1 31 . 1 . 1 7 7 ALA HB1 H 1 1.074 0.000 . . . . . . A 7 ALA HB1 . 30625 1 32 . 1 . 1 7 7 ALA HB2 H 1 1.074 0.000 . . . . . . A 7 ALA HB2 . 30625 1 33 . 1 . 1 7 7 ALA HB3 H 1 1.074 0.000 . . . . . . A 7 ALA HB3 . 30625 1 34 . 1 . 1 8 8 GLU H H 1 7.974 0.000 . . . . . . A 8 GLU H . 30625 1 35 . 1 . 1 8 8 GLU HA H 1 3.904 0.000 . . . . . . A 8 GLU HA . 30625 1 36 . 1 . 1 8 8 GLU HB2 H 1 1.598 0.000 . . . . . . A 8 GLU HB2 . 30625 1 37 . 1 . 1 8 8 GLU HB3 H 1 1.447 0.000 . . . . . . A 8 GLU HB3 . 30625 1 38 . 1 . 1 8 8 GLU HG2 H 1 1.935 0.000 . . . . . . A 8 GLU HG2 . 30625 1 39 . 1 . 1 8 8 GLU HG3 H 1 1.815 0.000 . . . . . . A 8 GLU HG3 . 30625 1 40 . 1 . 1 9 9 TYR H H 1 7.773 0.000 . . . . . . A 9 TYR H . 30625 1 41 . 1 . 1 9 9 TYR HA H 1 4.336 0.000 . . . . . . A 9 TYR HA . 30625 1 42 . 1 . 1 9 9 TYR HB2 H 1 2.775 0.000 . . . . . . A 9 TYR HB2 . 30625 1 43 . 1 . 1 9 9 TYR HB3 H 1 2.683 0.000 . . . . . . A 9 TYR HB3 . 30625 1 44 . 1 . 1 9 9 TYR HD1 H 1 6.783 0.000 . . . . . . A 9 TYR HD1 . 30625 1 45 . 1 . 1 9 9 TYR HD2 H 1 6.783 0.000 . . . . . . A 9 TYR HD2 . 30625 1 46 . 1 . 1 9 9 TYR HE1 H 1 6.590 0.000 . . . . . . A 9 TYR HE1 . 30625 1 47 . 1 . 1 9 9 TYR HE2 H 1 6.590 0.000 . . . . . . A 9 TYR HE2 . 30625 1 48 . 1 . 1 10 10 PHE H H 1 7.743 0.000 . . . . . . A 10 PHE H . 30625 1 49 . 1 . 1 10 10 PHE HA H 1 4.366 0.000 . . . . . . A 10 PHE HA . 30625 1 50 . 1 . 1 10 10 PHE HB2 H 1 2.936 0.000 . . . . . . A 10 PHE HB2 . 30625 1 51 . 1 . 1 10 10 PHE HB3 H 1 2.786 0.000 . . . . . . A 10 PHE HB3 . 30625 1 52 . 1 . 1 10 10 PHE HD1 H 1 7.024 0.000 . . . . . . A 10 PHE HD1 . 30625 1 53 . 1 . 1 10 10 PHE HD2 H 1 7.024 0.000 . . . . . . A 10 PHE HD2 . 30625 1 54 . 1 . 1 10 10 PHE HE1 H 1 7.138 0.000 . . . . . . A 10 PHE HE1 . 30625 1 55 . 1 . 1 10 10 PHE HE2 H 1 7.138 0.000 . . . . . . A 10 PHE HE2 . 30625 1 56 . 1 . 1 10 10 PHE HZ H 1 7.065 0.000 . . . . . . A 10 PHE HZ . 30625 1 57 . 1 . 1 11 11 ASN H H 1 8.125 0.000 . . . . . . A 11 ASN H . 30625 1 58 . 1 . 1 11 11 ASN HA H 1 4.459 0.000 . . . . . . A 11 ASN HA . 30625 1 59 . 1 . 1 11 11 ASN HB2 H 1 2.604 0.000 . . . . . . A 11 ASN HB2 . 30625 1 60 . 1 . 1 11 11 ASN HB3 H 1 2.460 0.000 . . . . . . A 11 ASN HB3 . 30625 1 61 . 1 . 1 11 11 ASN HD21 H 1 7.310 0.000 . . . . . . A 11 ASN HD21 . 30625 1 62 . 1 . 1 11 11 ASN HD22 H 1 6.661 0.000 . . . . . . A 11 ASN HD22 . 30625 1 63 . 1 . 1 12 12 ARG H H 1 7.818 0.000 . . . . . . A 12 ARG H . 30625 1 64 . 1 . 1 12 12 ARG HA H 1 4.328 0.000 . . . . . . A 12 ARG HA . 30625 1 65 . 1 . 1 12 12 ARG HB2 H 1 1.604 0.000 . . . . . . A 12 ARG HB2 . 30625 1 66 . 1 . 1 12 12 ARG HB3 H 1 1.486 0.000 . . . . . . A 12 ARG HB3 . 30625 1 67 . 1 . 1 12 12 ARG HG2 H 1 1.376 0.000 . . . . . . A 12 ARG HG2 . 30625 1 68 . 1 . 1 12 12 ARG HG3 H 1 1.376 0.000 . . . . . . A 12 ARG HG3 . 30625 1 69 . 1 . 1 12 12 ARG HD2 H 1 2.921 0.000 . . . . . . A 12 ARG HD2 . 30625 1 70 . 1 . 1 12 12 ARG HD3 H 1 2.921 0.000 . . . . . . A 12 ARG HD3 . 30625 1 71 . 1 . 1 12 12 ARG HE H 1 6.954 0.000 . . . . . . A 12 ARG HE . 30625 1 72 . 1 . 1 13 13 PRO HA H 1 4.168 0.000 . . . . . . A 13 PRO HA . 30625 1 73 . 1 . 1 13 13 PRO HB2 H 1 2.041 0.000 . . . . . . A 13 PRO HB2 . 30625 1 74 . 1 . 1 13 13 PRO HB3 H 1 1.645 0.000 . . . . . . A 13 PRO HB3 . 30625 1 75 . 1 . 1 13 13 PRO HG2 H 1 1.833 0.000 . . . . . . A 13 PRO HG2 . 30625 1 76 . 1 . 1 13 13 PRO HG3 H 1 1.776 0.000 . . . . . . A 13 PRO HG3 . 30625 1 77 . 1 . 1 13 13 PRO HD2 H 1 3.538 0.000 . . . . . . A 13 PRO HD2 . 30625 1 78 . 1 . 1 13 13 PRO HD3 H 1 3.359 0.000 . . . . . . A 13 PRO HD3 . 30625 1 79 . 1 . 1 14 14 MET H H 1 8.083 0.000 . . . . . . A 14 MET H . 30625 1 80 . 1 . 1 14 14 MET HA H 1 4.169 0.000 . . . . . . A 14 MET HA . 30625 1 81 . 1 . 1 14 14 MET HB2 H 1 1.711 0.000 . . . . . . A 14 MET HB2 . 30625 1 82 . 1 . 1 14 14 MET HB3 H 1 1.711 0.000 . . . . . . A 14 MET HB3 . 30625 1 83 . 1 . 1 14 14 MET HG2 H 1 2.318 0.000 . . . . . . A 14 MET HG2 . 30625 1 84 . 1 . 1 14 14 MET HG3 H 1 2.233 0.000 . . . . . . A 14 MET HG3 . 30625 1 85 . 1 . 1 15 15 HIS H H 1 8.288 0.000 . . . . . . A 15 HIS H . 30625 1 86 . 1 . 1 15 15 HIS HA H 1 4.484 0.000 . . . . . . A 15 HIS HA . 30625 1 87 . 1 . 1 15 15 HIS HB2 H 1 3.093 0.000 . . . . . . A 15 HIS HB2 . 30625 1 88 . 1 . 1 15 15 HIS HB3 H 1 2.979 0.000 . . . . . . A 15 HIS HB3 . 30625 1 89 . 1 . 1 15 15 HIS HD2 H 1 7.045 0.000 . . . . . . A 15 HIS HD2 . 30625 1 90 . 1 . 1 16 16 ILE H H 1 7.762 0.000 . . . . . . A 16 ILE H . 30625 1 91 . 1 . 1 16 16 ILE HA H 1 3.974 0.000 . . . . . . A 16 ILE HA . 30625 1 92 . 1 . 1 16 16 ILE HB H 1 1.614 0.000 . . . . . . A 16 ILE HB . 30625 1 93 . 1 . 1 16 16 ILE HG12 H 1 1.124 0.000 . . . . . . A 16 ILE HG12 . 30625 1 94 . 1 . 1 16 16 ILE HG13 H 1 0.900 0.000 . . . . . . A 16 ILE HG13 . 30625 1 95 . 1 . 1 16 16 ILE HG21 H 1 0.626 0.000 . . . . . . A 16 ILE HG21 . 30625 1 96 . 1 . 1 16 16 ILE HG22 H 1 0.626 0.000 . . . . . . A 16 ILE HG22 . 30625 1 97 . 1 . 1 16 16 ILE HG23 H 1 0.626 0.000 . . . . . . A 16 ILE HG23 . 30625 1 98 . 1 . 1 16 16 ILE HD11 H 1 0.647 0.000 . . . . . . A 16 ILE HD11 . 30625 1 99 . 1 . 1 16 16 ILE HD12 H 1 0.647 0.000 . . . . . . A 16 ILE HD12 . 30625 1 100 . 1 . 1 16 16 ILE HD13 H 1 0.647 0.000 . . . . . . A 16 ILE HD13 . 30625 1 101 . 1 . 1 17 17 HIS H H 1 8.460 0.000 . . . . . . A 17 HIS H . 30625 1 102 . 1 . 1 17 17 HIS HA H 1 4.427 0.000 . . . . . . A 17 HIS HA . 30625 1 103 . 1 . 1 17 17 HIS HB2 H 1 2.862 0.000 . . . . . . A 17 HIS HB2 . 30625 1 104 . 1 . 1 17 17 HIS HB3 H 1 2.862 0.000 . . . . . . A 17 HIS HB3 . 30625 1 105 . 1 . 1 17 17 HIS HD2 H 1 7.066 0.000 . . . . . . A 17 HIS HD2 . 30625 1 106 . 1 . 1 18 18 ASP H H 1 8.320 0.000 . . . . . . A 18 ASP H . 30625 1 107 . 1 . 1 18 18 ASP HA H 1 4.466 0.000 . . . . . . A 18 ASP HA . 30625 1 108 . 1 . 1 18 18 ASP HB2 H 1 2.764 0.000 . . . . . . A 18 ASP HB2 . 30625 1 109 . 1 . 1 18 18 ASP HB3 H 1 2.642 0.000 . . . . . . A 18 ASP HB3 . 30625 1 110 . 1 . 1 19 19 TRP H H 1 7.809 0.000 . . . . . . A 19 TRP H . 30625 1 111 . 1 . 1 19 19 TRP HA H 1 4.390 0.000 . . . . . . A 19 TRP HA . 30625 1 112 . 1 . 1 19 19 TRP HB2 H 1 3.146 0.000 . . . . . . A 19 TRP HB2 . 30625 1 113 . 1 . 1 19 19 TRP HB3 H 1 3.146 0.000 . . . . . . A 19 TRP HB3 . 30625 1 114 . 1 . 1 19 19 TRP HD1 H 1 7.123 0.000 . . . . . . A 19 TRP HD1 . 30625 1 115 . 1 . 1 19 19 TRP HE1 H 1 10.002 0.000 . . . . . . A 19 TRP HE1 . 30625 1 116 . 1 . 1 19 19 TRP HE3 H 1 7.371 0.000 . . . . . . A 19 TRP HE3 . 30625 1 117 . 1 . 1 19 19 TRP HZ2 H 1 7.219 0.000 . . . . . . A 19 TRP HZ2 . 30625 1 118 . 1 . 1 19 19 TRP HZ3 H 1 6.955 0.000 . . . . . . A 19 TRP HZ3 . 30625 1 119 . 1 . 1 19 19 TRP HH2 H 1 7.010 0.000 . . . . . . A 19 TRP HH2 . 30625 1 120 . 1 . 1 20 20 GLN H H 1 7.811 0.000 . . . . . . A 20 GLN H . 30625 1 121 . 1 . 1 20 20 GLN HA H 1 3.983 0.000 . . . . . . A 20 GLN HA . 30625 1 122 . 1 . 1 20 20 GLN HB2 H 1 1.611 0.000 . . . . . . A 20 GLN HB2 . 30625 1 123 . 1 . 1 20 20 GLN HB3 H 1 1.731 0.000 . . . . . . A 20 GLN HB3 . 30625 1 124 . 1 . 1 20 20 GLN HG2 H 1 1.908 0.000 . . . . . . A 20 GLN HG2 . 30625 1 125 . 1 . 1 20 20 GLN HG3 H 1 1.694 0.000 . . . . . . A 20 GLN HG3 . 30625 1 126 . 1 . 1 21 21 ILE H H 1 7.689 0.000 . . . . . . A 21 ILE H . 30625 1 127 . 1 . 1 21 21 ILE HA H 1 3.897 0.000 . . . . . . A 21 ILE HA . 30625 1 128 . 1 . 1 21 21 ILE HB H 1 1.657 0.000 . . . . . . A 21 ILE HB . 30625 1 129 . 1 . 1 21 21 ILE HG12 H 1 1.260 0.000 . . . . . . A 21 ILE HG12 . 30625 1 130 . 1 . 1 21 21 ILE HG13 H 1 0.963 0.000 . . . . . . A 21 ILE HG13 . 30625 1 131 . 1 . 1 21 21 ILE HG21 H 1 0.700 0.000 . . . . . . A 21 ILE HG21 . 30625 1 132 . 1 . 1 21 21 ILE HG22 H 1 0.700 0.000 . . . . . . A 21 ILE HG22 . 30625 1 133 . 1 . 1 21 21 ILE HG23 H 1 0.700 0.000 . . . . . . A 21 ILE HG23 . 30625 1 134 . 1 . 1 21 21 ILE HD11 H 1 0.685 0.000 . . . . . . A 21 ILE HD11 . 30625 1 135 . 1 . 1 21 21 ILE HD12 H 1 0.685 0.000 . . . . . . A 21 ILE HD12 . 30625 1 136 . 1 . 1 21 21 ILE HD13 H 1 0.685 0.000 . . . . . . A 21 ILE HD13 . 30625 1 137 . 1 . 1 22 22 MET H H 1 8.090 0.000 . . . . . . A 22 MET H . 30625 1 138 . 1 . 1 22 22 MET HA H 1 4.338 0.000 . . . . . . A 22 MET HA . 30625 1 139 . 1 . 1 22 22 MET HB2 H 1 1.903 0.000 . . . . . . A 22 MET HB2 . 30625 1 140 . 1 . 1 22 22 MET HB3 H 1 1.812 0.000 . . . . . . A 22 MET HB3 . 30625 1 141 . 1 . 1 22 22 MET HG2 H 1 2.394 0.000 . . . . . . A 22 MET HG2 . 30625 1 142 . 1 . 1 22 22 MET HG3 H 1 2.326 0.000 . . . . . . A 22 MET HG3 . 30625 1 143 . 1 . 1 23 23 ASP H H 1 8.213 0.000 . . . . . . A 23 ASP H . 30625 1 144 . 1 . 1 23 23 ASP HA H 1 4.629 0.000 . . . . . . A 23 ASP HA . 30625 1 145 . 1 . 1 23 23 ASP HB2 H 1 2.709 0.000 . . . . . . A 23 ASP HB2 . 30625 1 146 . 1 . 1 23 23 ASP HB3 H 1 2.614 0.000 . . . . . . A 23 ASP HB3 . 30625 1 147 . 1 . 1 24 24 SER H H 1 7.913 0.000 . . . . . . A 24 SER H . 30625 1 148 . 1 . 1 24 24 SER HA H 1 4.344 0.000 . . . . . . A 24 SER HA . 30625 1 149 . 1 . 1 24 24 SER HB2 H 1 3.730 0.000 . . . . . . A 24 SER HB2 . 30625 1 150 . 1 . 1 24 24 SER HB3 H 1 3.641 0.000 . . . . . . A 24 SER HB3 . 30625 1 151 . 1 . 1 25 25 GLY H H 1 7.896 0.000 . . . . . . A 25 GLY H . 30625 1 152 . 1 . 1 25 25 GLY HA2 H 1 3.837 0.000 . . . . . . A 25 GLY HA2 . 30625 1 153 . 1 . 1 25 25 GLY HA3 H 1 3.726 0.000 . . . . . . A 25 GLY HA3 . 30625 1 154 . 1 . 1 26 26 TYR H H 1 8.406 0.000 . . . . . . A 26 TYR H . 30625 1 155 . 1 . 1 26 26 TYR HA H 1 5.241 0.000 . . . . . . A 26 TYR HA . 30625 1 156 . 1 . 1 26 26 TYR HB2 H 1 2.332 0.000 . . . . . . A 26 TYR HB2 . 30625 1 157 . 1 . 1 26 26 TYR HB3 H 1 2.332 0.000 . . . . . . A 26 TYR HB3 . 30625 1 158 . 1 . 1 26 26 TYR HD1 H 1 6.652 0.000 . . . . . . A 26 TYR HD1 . 30625 1 159 . 1 . 1 26 26 TYR HD2 H 1 6.652 0.000 . . . . . . A 26 TYR HD2 . 30625 1 160 . 1 . 1 26 26 TYR HE1 H 1 7.234 0.000 . . . . . . A 26 TYR HE1 . 30625 1 161 . 1 . 1 26 26 TYR HE2 H 1 7.234 0.000 . . . . . . A 26 TYR HE2 . 30625 1 162 . 1 . 1 27 27 TYR H H 1 9.512 0.000 . . . . . . A 27 TYR H . 30625 1 163 . 1 . 1 27 27 TYR HA H 1 4.835 0.000 . . . . . . A 27 TYR HA . 30625 1 164 . 1 . 1 27 27 TYR HB2 H 1 2.971 0.000 . . . . . . A 27 TYR HB2 . 30625 1 165 . 1 . 1 27 27 TYR HB3 H 1 2.971 0.000 . . . . . . A 27 TYR HB3 . 30625 1 166 . 1 . 1 27 27 TYR HD1 H 1 6.832 0.000 . . . . . . A 27 TYR HD1 . 30625 1 167 . 1 . 1 27 27 TYR HD2 H 1 6.832 0.000 . . . . . . A 27 TYR HD2 . 30625 1 168 . 1 . 1 27 27 TYR HE1 H 1 6.638 0.000 . . . . . . A 27 TYR HE1 . 30625 1 169 . 1 . 1 27 27 TYR HE2 H 1 6.638 0.000 . . . . . . A 27 TYR HE2 . 30625 1 170 . 1 . 1 28 28 GLY H H 1 8.527 0.000 . . . . . . A 28 GLY H . 30625 1 171 . 1 . 1 28 28 GLY HA2 H 1 3.837 0.000 . . . . . . A 28 GLY HA2 . 30625 1 172 . 1 . 1 28 28 GLY HA3 H 1 3.728 0.000 . . . . . . A 28 GLY HA3 . 30625 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 30625 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 5 _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 1 7.223 10.003 1 U 27.630 0 e 0 0 0 2 7.123 10.002 1 U 63.850 0 e 0 0 0 3 7.114 9.979 1 U 18.750 0 e 0 0 0 4 8.536 9.513 1 U 1.520 0 e 0 0 0 5 7.210 9.513 1 U 2.710 0 e 0 0 0 6 3.960 9.513 1 U 4.450 0 e 0 0 0 7 8.609 9.512 1 U 46.690 0 e 0 0 0 8 6.838 9.512 1 U 35.400 0 e 0 0 0 9 6.655 9.512 1 U 17.490 0 e 0 0 0 10 5.241 9.512 1 U 90.150 0 e 0 0 0 11 4.835 9.512 1 U 26.080 0 e 0 0 0 12 3.730 9.512 1 U 11.820 0 e 0 0 0 13 2.971 9.512 1 U 23.030 0 e 0 0 0 14 2.352 9.512 1 U 95.270 0 e 0 0 0 15 1.813 9.512 1 U 6.010 0 e 0 0 0 16 0.824 9.512 1 U 12.310 0 e 0 0 0 17 7.974 9.511 1 U 2.210 0 e 0 0 0 18 0.767 9.511 1 U 6.480 0 e 0 0 0 19 6.657 8.692 1 U 24.460 0 e 0 0 0 20 4.132 8.692 1 U 174.600 0 e 0 0 0 21 3.730 8.692 1 U 39.310 0 e 0 0 0 22 1.074 8.692 1 U 138.810 0 e 0 0 0 23 0.823 8.692 1 U 6.530 0 e 0 0 0 24 0.764 8.692 1 U 60.660 0 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0 e 0 0 0 53 4.035 8.548 1 U 16.430 0 e 0 0 0 54 3.829 8.547 1 U 83.420 0 e 0 0 0 55 2.339 8.547 1 U 1.080 0 e 0 0 0 56 1.937 8.547 1 U 0.400 0 e 0 0 0 57 1.813 8.547 1 U 4.380 0 e 0 0 0 58 6.655 8.546 1 U 5.190 0 e 0 0 0 59 4.407 8.545 1 U 45.200 0 e 0 0 0 60 3.719 8.545 1 U 110.920 0 e 0 0 0 61 2.977 8.544 1 U 46.530 0 e 0 0 0 62 3.623 8.533 1 U 4.310 0 e 0 0 0 63 6.650 8.531 1 U 4.390 0 e 0 0 0 64 6.838 8.528 1 U 24.310 0 e 0 0 0 65 4.834 8.528 1 U 95.540 0 e 0 0 0 66 3.964 8.528 1 U 4.410 0 e 0 0 0 67 2.980 8.528 1 U 113.200 0 e 0 0 0 68 3.837 8.527 1 U 96.580 0 e 0 0 0 69 3.728 8.527 1 U 111.350 0 e 0 0 0 70 4.100 8.482 1 U 8.950 0 e 0 0 0 71 7.764 8.462 1 U 15.020 0 e 0 0 0 72 3.974 8.462 1 U 105.730 0 e 0 0 0 73 2.862 8.462 1 U 61.580 0 e 0 0 0 74 1.615 8.462 1 U 28.290 0 e 0 0 0 75 1.124 8.462 1 U 0.880 0 e 0 0 0 76 0.647 8.461 1 U 10.340 0 e 0 0 0 77 4.427 8.460 1 U 47.850 0 e 0 0 0 78 0.626 8.460 1 U 24.680 0 e 0 0 0 79 8.318 8.459 1 U 37.670 0 e 0 0 0 80 7.066 8.457 1 U 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23.230 0 e 0 0 0 136 4.365 8.124 1 U 103.150 0 e 0 0 0 137 2.935 8.124 1 U 14.200 0 e 0 0 0 138 2.788 8.124 1 U 11.730 0 e 0 0 0 139 2.604 8.124 1 U 25.580 0 e 0 0 0 140 4.464 8.093 1 U 4.060 0 e 0 0 0 141 7.690 8.090 1 U 22.570 0 e 0 0 0 142 4.338 8.090 1 U 55.670 0 e 0 0 0 143 3.982 8.090 1 U 0.760 0 e 0 0 0 144 3.895 8.090 1 U 95.170 0 e 0 0 0 145 2.394 8.090 1 U 9.720 0 e 0 0 0 146 2.326 8.090 1 U 21.030 0 e 0 0 0 147 1.903 8.090 1 U 26.690 0 e 0 0 0 148 1.812 8.090 1 U 56.460 0 e 0 0 0 149 0.696 8.090 1 U 26.780 0 e 0 0 0 150 1.613 8.088 1 U 10.710 0 e 0 0 0 151 1.651 8.086 1 U 38.150 0 e 0 0 0 152 4.169 8.083 1 U 145.880 0 e 0 0 0 153 2.233 8.083 1 U 8.840 0 e 0 0 0 154 1.711 8.083 1 U 73.610 0 e 0 0 0 155 2.318 8.082 1 U 24.770 0 e 0 0 0 156 2.042 8.082 1 U 6.020 0 e 0 0 0 157 1.824 8.061 1 U 3.170 0 e 0 0 0 158 3.873 8.059 1 U 8.800 0 e 0 0 0 159 7.212 8.033 1 U 0.900 0 e 0 0 0 160 3.959 8.033 1 U 32.290 0 e 0 0 0 161 6.657 8.032 1 U 12.760 0 e 0 0 0 162 5.043 8.032 1 U 117.270 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0 0 0 381 6.590 6.783 1 U 308.560 0 e 0 0 0 382 1.247 6.663 1 U 0.950 0 e 0 0 0 383 2.745 6.661 1 U 4.420 0 e 0 0 0 384 2.614 6.660 1 U 14.090 0 e 0 0 0 385 3.730 6.659 1 U 135.600 0 e 0 0 0 386 3.624 6.659 1 U 10.200 0 e 0 0 0 387 2.343 6.659 1 U 218.920 0 e 0 0 0 388 1.810 6.659 1 U 14.870 0 e 0 0 0 389 1.075 6.659 1 U 78.000 0 e 0 0 0 390 0.504 6.659 1 U 3.780 0 e 0 0 0 391 4.339 6.658 1 U 14.680 0 e 0 0 0 392 4.288 6.658 1 U 14.450 0 e 0 0 0 393 4.132 6.658 1 U 19.210 0 e 0 0 0 394 3.837 6.658 1 U 50.550 0 e 0 0 0 395 2.963 6.658 1 U 6.630 0 e 0 0 0 396 2.458 6.658 1 U 7.180 0 e 0 0 0 397 1.598 6.658 1 U 5.510 0 e 0 0 0 398 0.822 6.658 1 U 1.950 0 e 0 0 0 399 0.766 6.658 1 U 38.820 0 e 0 0 0 400 3.967 6.657 1 U 5.940 0 e 0 0 0 401 0.691 6.657 1 U 16.690 0 e 0 0 0 402 5.043 6.656 1 U 17.620 0 e 0 0 0 403 4.696 6.656 1 U 30.590 0 e 0 0 0 404 5.241 6.655 1 U 42.010 0 e 0 0 0 405 4.625 6.654 1 U 2.510 0 e 0 0 0 406 4.398 6.654 1 U 2.480 0 e 0 0 0 407 1.908 6.653 1 U 17.820 0 e 0 0 0 408 4.828 6.652 1 U 2.980 0 e 0 0 0 409 2.774 6.652 1 U 6.250 0 e 0 0 0 410 1.691 6.652 1 U 6.060 0 e 0 0 0 411 2.973 6.638 1 U 16.000 0 e 0 0 0 412 1.815 6.638 1 U 5.490 0 e 0 0 0 413 4.694 6.637 1 U 2.240 0 e 0 0 0 414 3.905 6.637 1 U 47.200 0 e 0 0 0 415 3.836 6.637 1 U 12.800 0 e 0 0 0 416 3.730 6.637 1 U 48.860 0 e 0 0 0 417 2.340 6.637 1 U 38.080 0 e 0 0 0 418 1.929 6.637 1 U 6.820 0 e 0 0 0 419 0.824 6.637 1 U 11.480 0 e 0 0 0 420 0.764 6.637 1 U 75.660 0 e 0 0 0 421 0.690 6.637 1 U 7.900 0 e 0 0 0 422 0.506 6.637 1 U 22.880 0 e 0 0 0 423 1.074 6.636 1 U 14.100 0 e 0 0 0 424 2.683 6.594 1 U 5.470 0 e 0 0 0 425 4.336 6.593 1 U 9.290 0 e 0 0 0 426 2.777 6.593 1 U 7.110 0 e 0 0 0 427 1.074 6.590 1 U 11.940 0 e 0 0 0 428 2.352 5.243 1 U 45.820 0 e 0 0 0 429 1.812 5.242 1 U 24.530 0 e 0 0 0 430 3.730 5.241 1 U 48.000 0 e 0 0 0 431 2.643 5.045 1 U 16.190 0 e 0 0 0 432 2.745 5.043 1 U 26.050 0 e 0 0 0 433 2.621 5.042 1 U 1.670 0 e 0 0 0 434 2.332 5.042 1 U 0.600 0 e 0 0 0 435 2.625 4.468 1 U 2.420 0 e 0 0 0 436 2.879 4.438 1 U 1.840 0 e 0 0 0 437 2.848 4.426 1 U 16.400 0 e 0 0 0 438 3.716 4.413 1 U 71.010 0 e 0 0 0 439 3.715 4.385 1 U 39.940 0 e 0 0 0 440 3.145 4.384 1 U 28.520 0 e 0 0 0 441 2.788 4.366 1 U 22.760 0 e 0 0 0 442 3.144 4.365 1 U 3.040 0 e 0 0 0 443 2.939 4.364 1 U 18.170 0 e 0 0 0 444 3.641 4.346 1 U 17.410 0 e 0 0 0 445 3.729 4.345 1 U 27.370 0 e 0 0 0 446 1.814 4.342 1 U 21.580 0 e 0 0 0 447 1.608 4.341 1 U 6.270 0 e 0 0 0 448 1.489 4.339 1 U 3.200 0 e 0 0 0 449 1.906 4.338 1 U 22.930 0 e 0 0 0 450 2.687 4.334 1 U 17.520 0 e 0 0 0 451 2.777 4.332 1 U 25.410 0 e 0 0 0 452 2.927 4.326 1 U 1.930 0 e 0 0 0 453 1.606 4.326 1 U 19.990 0 e 0 0 0 454 1.374 4.325 1 U 8.890 0 e 0 0 0 455 3.540 4.323 1 U 30.850 0 e 0 0 0 456 3.357 4.322 1 U 17.430 0 e 0 0 0 457 3.677 4.286 1 U 29.030 0 e 0 0 0 458 3.598 4.286 1 U 35.420 0 e 0 0 0 459 1.711 4.175 1 U 75.060 0 e 0 0 0 460 2.308 4.170 1 U 1.850 0 e 0 0 0 461 2.234 4.170 1 U 7.090 0 e 0 0 0 462 1.833 4.169 1 U 4.560 0 e 0 0 0 463 1.776 4.168 1 U 8.950 0 e 0 0 0 464 1.645 4.168 1 U 29.250 0 e 0 0 0 465 1.613 4.168 1 U 4.710 0 e 0 0 0 466 4.069 4.167 1 U 6.970 0 e 0 0 0 467 2.041 4.166 1 U 55.210 0 e 0 0 0 468 0.825 4.134 1 U 20.310 0 e 0 0 0 469 0.764 4.132 1 U 68.220 0 e 0 0 0 470 1.243 4.131 1 U 13.800 0 e 0 0 0 471 0.693 4.131 1 U 28.320 0 e 0 0 0 472 0.506 4.131 1 U 8.640 0 e 0 0 0 473 1.075 4.130 1 U 12.390 0 e 0 0 0 474 0.760 4.101 1 U 4.150 0 e 0 0 0 475 3.820 4.042 1 U 171.490 0 e 0 0 0 476 3.818 4.022 1 U 242.370 0 e 0 0 0 477 1.611 3.983 1 U 88.310 0 e 0 0 0 478 1.738 3.982 1 U 44.530 0 e 0 0 0 479 1.907 3.981 1 U 25.250 0 e 0 0 0 480 1.697 3.981 1 U 32.520 0 e 0 0 0 481 0.687 3.978 1 U 10.700 0 e 0 0 0 482 1.123 3.974 1 U 10.960 0 e 0 0 0 483 0.629 3.974 1 U 65.160 0 e 0 0 0 484 2.335 3.973 1 U 2.820 0 e 0 0 0 485 0.899 3.973 1 U 10.660 0 e 0 0 0 486 3.623 3.971 1 U 290.650 0 e 0 0 0 487 0.766 3.965 1 U 2.890 0 e 0 0 0 488 3.621 3.948 1 U 178.970 0 e 0 0 0 489 2.339 3.945 1 U 0.560 0 e 0 0 0 490 1.925 3.913 1 U 31.440 0 e 0 0 0 491 1.601 3.912 1 U 32.180 0 e 0 0 0 492 1.446 3.909 1 U 37.340 0 e 0 0 0 493 1.935 3.905 1 U 44.020 0 e 0 0 0 494 1.813 3.904 1 U 27.270 0 e 0 0 0 495 1.658 3.899 1 U 32.840 0 e 0 0 0 496 1.448 3.896 1 U 24.310 0 e 0 0 0 497 1.259 3.895 1 U 9.880 0 e 0 0 0 498 0.964 3.895 1 U 15.580 0 e 0 0 0 499 0.695 3.895 1 U 64.590 0 e 0 0 0 500 1.657 3.870 1 U 1.910 0 e 0 0 0 501 0.699 3.866 1 U 18.630 0 e 0 0 0 502 0.691 3.830 1 U 0.410 0 e 0 0 0 503 2.973 3.828 1 U 2.780 0 e 0 0 0 504 0.505 3.828 1 U 9.600 0 e 0 0 0 505 0.505 3.740 1 U 17.370 0 e 0 0 0 506 2.970 3.737 1 U 5.970 0 e 0 0 0 507 0.766 3.731 1 U 9.400 0 e 0 0 0 508 1.927 3.730 1 U 6.150 0 e 0 0 0 509 1.906 3.730 1 U 5.800 0 e 0 0 0 510 1.814 3.730 1 U 13.640 0 e 0 0 0 511 1.600 3.730 1 U 16.310 0 e 0 0 0 512 0.691 3.730 1 U 11.070 0 e 0 0 0 513 2.341 3.729 1 U 17.450 0 e 0 0 0 514 1.446 3.729 1 U 0.420 0 e 0 0 0 515 1.079 3.728 1 U 124.880 0 e 0 0 0 516 2.969 3.726 1 U 1.710 0 e 0 0 0 517 2.756 3.726 1 U 4.450 0 e 0 0 0 518 2.635 3.725 1 U 2.780 0 e 0 0 0 519 0.505 3.718 1 U 8.500 0 e 0 0 0 520 2.333 3.717 1 U 8.450 0 e 0 0 0 521 3.380 3.680 1 U 2.410 0 e 0 0 0 522 0.507 3.672 1 U 1.380 0 e 0 0 0 523 1.243 3.671 1 U 1.690 0 e 0 0 0 524 0.691 3.671 1 U 0.610 0 e 0 0 0 525 0.694 3.642 1 U 0.580 0 e 0 0 0 526 2.336 3.632 1 U 0.420 0 e 0 0 0 527 3.248 3.624 1 U 0.380 0 e 0 0 0 528 2.340 3.606 1 U 4.450 0 e 0 0 0 529 1.243 3.601 1 U 0.640 0 e 0 0 0 530 0.691 3.601 1 U 0.390 0 e 0 0 0 531 0.503 3.601 1 U 0.440 0 e 0 0 0 532 1.823 3.550 1 U 15.160 0 e 0 0 0 533 2.041 3.538 1 U 6.380 0 e 0 0 0 534 1.641 3.537 1 U 10.890 0 e 0 0 0 535 1.609 3.537 1 U 19.520 0 e 0 0 0 536 1.488 3.537 1 U 5.870 0 e 0 0 0 537 1.376 3.537 1 U 1.440 0 e 0 0 0 538 1.820 3.536 1 U 29.670 0 e 0 0 0 539 1.775 3.536 1 U 54.490 0 e 0 0 0 540 3.359 3.533 1 U 299.500 0 e 0 0 0 541 1.827 3.525 1 U 20.700 0 e 0 0 0 542 3.277 3.385 1 U 65.330 0 e 0 0 0 543 1.603 3.376 1 U 11.120 0 e 0 0 0 544 1.773 3.374 1 U 10.740 0 e 0 0 0 545 1.824 3.369 1 U 35.740 0 e 0 0 0 546 1.611 3.360 1 U 32.500 0 e 0 0 0 547 2.041 3.359 1 U 0.600 0 e 0 0 0 548 1.776 3.359 1 U 25.710 0 e 0 0 0 549 1.488 3.359 1 U 7.670 0 e 0 0 0 550 1.825 3.358 1 U 40.790 0 e 0 0 0 551 1.641 3.358 1 U 21.170 0 e 0 0 0 552 1.376 3.358 1 U 5.170 0 e 0 0 0 553 0.630 3.146 1 U 12.510 0 e 0 0 0 554 1.901 3.145 1 U 1.450 0 e 0 0 0 555 1.611 3.145 1 U 9.510 0 e 0 0 0 556 0.683 3.145 1 U 2.700 0 e 0 0 0 557 1.603 2.977 1 U 2.970 0 e 0 0 0 558 1.935 2.970 1 U 26.320 0 e 0 0 0 559 1.816 2.970 1 U 12.030 0 e 0 0 0 560 1.928 2.949 1 U 10.690 0 e 0 0 0 561 1.824 2.948 1 U 2.150 0 e 0 0 0 562 1.380 2.926 1 U 56.050 0 e 0 0 0 563 1.605 2.919 1 U 37.420 0 e 0 0 0 564 1.487 2.919 1 U 27.790 0 e 0 0 0 565 1.371 2.910 1 U 67.180 0 e 0 0 0 566 1.608 2.872 1 U 2.650 0 e 0 0 0 567 0.629 2.865 1 U 1.300 0 e 0 0 0 568 0.764 2.792 1 U 0.610 0 e 0 0 0 569 1.074 2.784 1 U 2.310 0 e 0 0 0 570 1.075 2.772 1 U 2.540 0 e 0 0 0 571 0.690 2.772 1 U 2.320 0 e 0 0 0 572 0.686 2.756 1 U 6.390 0 e 0 0 0 573 2.326 2.734 1 U 1.460 0 e 0 0 0 574 1.906 2.699 1 U 1.450 0 e 0 0 0 575 1.602 2.698 1 U 2.210 0 e 0 0 0 576 0.693 2.696 1 U 4.490 0 e 0 0 0 577 1.074 2.690 1 U 2.380 0 e 0 0 0 578 0.684 2.650 1 U 2.690 0 e 0 0 0 579 1.906 2.626 1 U 0.830 0 e 0 0 0 580 0.691 2.626 1 U 1.000 0 e 0 0 0 581 2.400 2.559 1 U 62.440 0 e 0 0 0 582 0.695 2.389 1 U 0.640 0 e 0 0 0 583 1.814 2.387 1 U 21.860 0 e 0 0 0 584 1.904 2.386 1 U 46.530 0 e 0 0 0 585 1.818 2.346 1 U 20.710 0 e 0 0 0 586 1.907 2.341 1 U 61.570 0 e 0 0 0 587 0.696 2.335 1 U 6.750 0 e 0 0 0 588 1.831 2.334 1 U 27.830 0 e 0 0 0 589 1.716 2.330 1 U 16.770 0 e 0 0 0 590 1.907 2.321 1 U 65.240 0 e 0 0 0 591 1.801 2.307 1 U 13.130 0 e 0 0 0 592 1.842 2.303 1 U 18.350 0 e 0 0 0 593 1.716 2.284 1 U 21.290 0 e 0 0 0 594 1.721 2.245 1 U 32.170 0 e 0 0 0 595 1.716 2.237 1 U 21.580 0 e 0 0 0 596 1.853 2.234 1 U 10.920 0 e 0 0 0 597 1.711 2.205 1 U 14.750 0 e 0 0 0 598 1.856 2.156 1 U 19.170 0 e 0 0 0 599 1.864 2.138 1 U 33.080 0 e 0 0 0 600 1.658 2.099 1 U 5.360 0 e 0 0 0 601 1.777 2.045 1 U 23.370 0 e 0 0 0 602 1.645 2.043 1 U 268.870 0 e 0 0 0 603 1.835 2.036 1 U 23.850 0 e 0 0 0 604 1.599 1.954 1 U 51.080 0 e 0 0 0 605 1.447 1.954 1 U 11.520 0 e 0 0 0 606 1.452 1.940 1 U 24.310 0 e 0 0 0 607 1.605 1.928 1 U 58.840 0 e 0 0 0 608 1.447 1.918 1 U 10.260 0 e 0 0 0 609 0.787 1.913 1 U 36.600 0 e 0 0 0 610 0.701 1.912 1 U 2.900 0 e 0 0 0 611 1.603 1.904 1 U 40.250 0 e 0 0 0 612 0.794 1.901 1 U 35.930 0 e 0 0 0 613 0.700 1.898 1 U 13.900 0 e 0 0 0 614 0.631 1.891 1 U 5.200 0 e 0 0 0 615 0.687 1.890 1 U 17.800 0 e 0 0 0 616 0.766 1.861 1 U 6.660 0 e 0 0 0 617 0.676 1.857 1 U 13.690 0 e 0 0 0 618 0.648 1.854 1 U 17.100 0 e 0 0 0 619 1.447 1.825 1 U 82.340 0 e 0 0 0 620 0.696 1.825 1 U 7.010 0 e 0 0 0 621 0.695 1.718 1 U 15.490 0 e 0 0 0 622 0.639 1.710 1 U 18.250 0 e 0 0 0 623 0.968 1.678 1 U 8.980 0 e 0 0 0 624 1.260 1.658 1 U 47.060 0 e 0 0 0 625 0.696 1.652 1 U 167.200 0 e 0 0 0 626 0.964 1.641 1 U 8.200 0 e 0 0 0 627 1.125 1.635 1 U 9.870 0 e 0 0 0 628 1.261 1.615 1 U 10.350 0 e 0 0 0 629 0.630 1.613 1 U 153.400 0 e 0 0 0 630 1.144 1.612 1 U 9.460 0 e 0 0 0 631 0.900 1.612 1 U 23.800 0 e 0 0 0 632 1.099 1.610 1 U 15.290 0 e 0 0 0 633 1.121 1.595 1 U 15.970 0 e 0 0 0 634 0.795 1.527 1 U 9.540 0 e 0 0 0 635 0.735 1.503 1 U 2.180 0 e 0 0 0 636 1.058 1.372 1 U 13.990 0 e 0 0 0 637 0.695 1.372 1 U 15.820 0 e 0 0 0 638 1.052 1.352 1 U 11.530 0 e 0 0 0 639 0.682 1.286 1 U 61.660 0 e 0 0 0 640 0.510 1.267 1 U 11.990 0 e 0 0 0 641 0.965 1.265 1 U 243.990 0 e 0 0 0 642 0.702 1.254 1 U 138.100 0 e 0 0 0 643 0.765 1.244 1 U 59.360 0 e 0 0 0 644 0.821 1.240 1 U 49.810 0 e 0 0 0 645 0.690 1.231 1 U 202.880 0 e 0 0 0 646 0.505 1.227 1 U 67.380 0 e 0 0 0 647 0.653 1.141 1 U 33.690 0 e 0 0 0 648 0.902 1.116 1 U 245.880 0 e 0 0 0 649 0.647 1.099 1 U 35.180 0 e 0 0 0 650 0.660 1.080 1 U 16.360 0 e 0 0 0 651 0.743 1.076 1 U 18.890 0 e 0 0 0 652 0.817 1.075 1 U 14.320 0 e 0 0 0 653 0.769 1.075 1 U 26.290 0 e 0 0 0 654 0.702 1.073 1 U 17.520 0 e 0 0 0 655 0.685 0.973 1 U 113.430 0 e 0 0 0 656 0.660 0.903 1 U 37.260 0 e 0 0 0 657 0.628 0.902 1 U 72.370 0 e 0 0 0 658 0.507 0.816 1 U 57.870 0 e 0 0 0 659 0.506 0.764 1 U 129.290 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 . . 12.015 ppm . . . 4.71 . . 30625 1 2 . . H 1 H . . 12.015 ppm . . . 4.71 . . 30625 1 stop_ save_