data_30843 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30843 _Entry.Title ; Aspartimidylated Lasso Peptide Lihuanodin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-11 _Entry.Accession_date 2021-01-11 _Entry.Last_release_date 2021-02-17 _Entry.Original_release_date 2021-02-17 _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 NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Link A. J. . . 30843 2 L. Cao L. . . . 30843 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30843 'post-translational modification' . 30843 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30843 spectral_peak_list 1 30843 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 84 30843 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 . . 2021-09-21 2021-01-11 update BMRB 'update entry citation' 30843 1 . . 2021-07-26 2021-01-11 original author 'original release' 30843 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LCW 'BMRB Entry Tracking System' 30843 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30843 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34283601 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cellulonodin-2 and Lihuanodin: Lasso Peptides with an Aspartimide Post-Translational Modification ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 143 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 11690 _Citation.Page_last 11702 _Citation.Year 2021 _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 Li Cao L. . . . 30843 1 2 Moshe Beiser M. . . . 30843 1 3 Joseph Koos J. D. . . 30843 1 4 Margarita Orlova M. . . . 30843 1 5 Hader Elashal H. E. . . 30843 1 6 Hendrik Schroder H. V. . . 30843 1 7 'A James' Link A. J. . . 30843 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30843 _Assembly.ID 1 _Assembly.Name 'Lasso Peptide Lihuanodin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30843 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30843 _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 ; GSKYSDTADESSYRW ; _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 15 _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 1753.780 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30843 1 2 . SER . 30843 1 3 . LYS . 30843 1 4 . TYR . 30843 1 5 . SER . 30843 1 6 . ASP . 30843 1 7 . THR . 30843 1 8 . ALA . 30843 1 9 . ASP . 30843 1 10 . GLU . 30843 1 11 . SER . 30843 1 12 . SER . 30843 1 13 . TYR . 30843 1 14 . ARG . 30843 1 15 . TRP . 30843 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 30843 1 . SER 2 2 30843 1 . LYS 3 3 30843 1 . TYR 4 4 30843 1 . SER 5 5 30843 1 . ASP 6 6 30843 1 . THR 7 7 30843 1 . ALA 8 8 30843 1 . ASP 9 9 30843 1 . GLU 10 10 30843 1 . SER 11 11 30843 1 . SER 12 12 30843 1 . TYR 13 13 30843 1 . ARG 14 14 30843 1 . TRP 15 15 30843 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 30843 _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 . 1173111 organism . 'Lihuaxuella thermophila' 'Lihuaxuella thermophila' . . Bacteria . Lihuaxuella thermophila 'DSM 46701' . . . . . . . . . . . . 30843 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 30843 _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 . . BL21 . . . . . . . . . 30843 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30843 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.6 mM lihuanodin, 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 lihuanodin 'natural abundance' . . 1 $entity_1 . . 1.6 . . mM . . . . 30843 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 30843 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30843 1 pH 6.5 . pH 30843 1 pressure 1 . atm 30843 1 temperature 293 . K 30843 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30843 _Software.ID 1 _Software.Type . _Software.Name 'MestreLab (Mnova / MestReNova / MestReC)' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'MestreLab Research' . . 30843 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30843 1 'peak picking' . 30843 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30843 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30843 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30843 2 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 30843 _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 30843 _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 . . . 30843 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 30843 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30843 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30843 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 30843 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30843 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 30843 _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 TOCSY' . . . 30843 1 2 '2D COSY' . . . 30843 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 7.347 0 . 1 . . . . A 1 GLY H1 . 30843 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.638 0 . 2 . . . . A 1 GLY HA2 . 30843 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.638 0 . 2 . . . . A 1 GLY HA3 . 30843 1 4 . 1 . 1 2 2 SER H H 1 8.459 0 . 1 . . . . A 2 SER H . 30843 1 5 . 1 . 1 2 2 SER HA H 1 4.339 0 . 1 . . . . A 2 SER HA . 30843 1 6 . 1 . 1 2 2 SER HB2 H 1 3.652 0 . 2 . . . . A 2 SER HB2 . 30843 1 7 . 1 . 1 2 2 SER HB3 H 1 3.564 0 . 2 . . . . A 2 SER HB3 . 30843 1 8 . 1 . 1 3 3 LYS H H 1 7.783 0 . 1 . . . . A 3 LYS H . 30843 1 9 . 1 . 1 3 3 LYS HA H 1 3.946 0 . 1 . . . . A 3 LYS HA . 30843 1 10 . 1 . 1 3 3 LYS HB2 H 1 1.545 0 . 4 . . . . A 3 LYS HB2 . 30843 1 11 . 1 . 1 3 3 LYS HB3 H 1 1.545 0 . 4 . . . . A 3 LYS HB3 . 30843 1 12 . 1 . 1 3 3 LYS HG2 H 1 -0.521 0 . 4 . . . . A 3 LYS HG2 . 30843 1 13 . 1 . 1 3 3 LYS HG3 H 1 -0.521 0 . 4 . . . . A 3 LYS HG3 . 30843 1 14 . 1 . 1 3 3 LYS HD2 H 1 0.723 0 . 4 . . . . A 3 LYS HD2 . 30843 1 15 . 1 . 1 3 3 LYS HD3 H 1 0.606 0 . 4 . . . . A 3 LYS HD3 . 30843 1 16 . 1 . 1 3 3 LYS HE2 H 1 2.199 0 . 2 . . . . A 3 LYS HE2 . 30843 1 17 . 1 . 1 3 3 LYS HE3 H 1 2.199 0 . 2 . . . . A 3 LYS HE3 . 30843 1 18 . 1 . 1 4 4 TYR H H 1 8.392 0 . 1 . . . . A 4 TYR H . 30843 1 19 . 1 . 1 4 4 TYR HA H 1 4.545 0 . 1 . . . . A 4 TYR HA . 30843 1 20 . 1 . 1 4 4 TYR HB2 H 1 2.484 0 . 2 . . . . A 4 TYR HB2 . 30843 1 21 . 1 . 1 4 4 TYR HB3 H 1 3.054 0 . 2 . . . . A 4 TYR HB3 . 30843 1 22 . 1 . 1 4 4 TYR HD1 H 1 6.781 0 . 3 . . . . A 4 TYR HD1 . 30843 1 23 . 1 . 1 4 4 TYR HD2 H 1 6.781 0 . 3 . . . . A 4 TYR HD2 . 30843 1 24 . 1 . 1 4 4 TYR HE1 H 1 7.035 0 . 3 . . . . A 4 TYR HE1 . 30843 1 25 . 1 . 1 4 4 TYR HE2 H 1 7.035 0 . 3 . . . . A 4 TYR HE2 . 30843 1 26 . 1 . 1 5 5 SER H H 1 8.671 0 . 1 . . . . A 5 SER H . 30843 1 27 . 1 . 1 5 5 SER HA H 1 4.298 0 . 1 . . . . A 5 SER HA . 30843 1 28 . 1 . 1 5 5 SER HB2 H 1 3.764 0 . 2 . . . . A 5 SER HB2 . 30843 1 29 . 1 . 1 5 5 SER HB3 H 1 3.764 0 . 2 . . . . A 5 SER HB3 . 30843 1 30 . 1 . 1 6 6 ASP H H 1 8.227 0 . 1 . . . . A 6 ASP H . 30843 1 31 . 1 . 1 6 6 ASP HA H 1 4.580 0 . 1 . . . . A 6 ASP HA . 30843 1 32 . 1 . 1 6 6 ASP HB2 H 1 3.288 0 . 2 . . . . A 6 ASP HB2 . 30843 1 33 . 1 . 1 6 6 ASP HB3 H 1 2.079 0 . 2 . . . . A 6 ASP HB3 . 30843 1 34 . 1 . 1 7 7 THR HA H 1 4.424 0 . 1 . . . . A 7 THR HA . 30843 1 35 . 1 . 1 7 7 THR HB H 1 4.233 0 . 1 . . . . A 7 THR HB . 30843 1 36 . 1 . 1 8 8 ALA H H 1 7.896 0 . 1 . . . . A 8 ALA H . 30843 1 37 . 1 . 1 8 8 ALA HA H 1 4.674 0 . 1 . . . . A 8 ALA HA . 30843 1 38 . 1 . 1 8 8 ALA HB1 H 1 1.410 0 . 1 . . . . A 8 ALA HB1 . 30843 1 39 . 1 . 1 8 8 ALA HB2 H 1 1.410 0 . 1 . . . . A 8 ALA HB2 . 30843 1 40 . 1 . 1 8 8 ALA HB3 H 1 1.410 0 . 1 . . . . A 8 ALA HB3 . 30843 1 41 . 1 . 1 9 9 ASP H H 1 8.896 0 . 1 . . . . A 9 ASP H . 30843 1 42 . 1 . 1 9 9 ASP HA H 1 4.263 0 . 1 . . . . A 9 ASP HA . 30843 1 43 . 1 . 1 9 9 ASP HB2 H 1 2.302 0 . 2 . . . . A 9 ASP HB2 . 30843 1 44 . 1 . 1 9 9 ASP HB3 H 1 2.508 0 . 2 . . . . A 9 ASP HB3 . 30843 1 45 . 1 . 1 10 10 GLU H H 1 8.924 0 . 1 . . . . A 10 GLU H . 30843 1 46 . 1 . 1 10 10 GLU HA H 1 3.834 0 . 1 . . . . A 10 GLU HA . 30843 1 47 . 1 . 1 10 10 GLU HB2 H 1 2.238 0 . 2 . . . . A 10 GLU HB2 . 30843 1 48 . 1 . 1 10 10 GLU HB3 H 1 2.238 0 . 2 . . . . A 10 GLU HB3 . 30843 1 49 . 1 . 1 10 10 GLU HG2 H 1 2.150 0 . 2 . . . . A 10 GLU HG2 . 30843 1 50 . 1 . 1 10 10 GLU HG3 H 1 2.085 0 . 2 . . . . A 10 GLU HG3 . 30843 1 51 . 1 . 1 11 11 SER H H 1 8.127 0 . 1 . . . . A 11 SER H . 30843 1 52 . 1 . 1 11 11 SER HA H 1 4.151 0 . 1 . . . . A 11 SER HA . 30843 1 53 . 1 . 1 11 11 SER HB2 H 1 3.811 0 . 2 . . . . A 11 SER HB2 . 30843 1 54 . 1 . 1 11 11 SER HB3 H 1 3.776 0 . 2 . . . . A 11 SER HB3 . 30843 1 55 . 1 . 1 12 12 SER H H 1 7.613 0 . 1 . . . . A 12 SER H . 30843 1 56 . 1 . 1 12 12 SER HA H 1 4.627 0 . 1 . . . . A 12 SER HA . 30843 1 57 . 1 . 1 12 12 SER HB2 H 1 3.324 0 . 2 . . . . A 12 SER HB2 . 30843 1 58 . 1 . 1 12 12 SER HB3 H 1 2.819 0 . 2 . . . . A 12 SER HB3 . 30843 1 59 . 1 . 1 13 13 TYR H H 1 7.324 0 . 1 . . . . A 13 TYR H . 30843 1 60 . 1 . 1 13 13 TYR HA H 1 5.519 0 . 1 . . . . A 13 TYR HA . 30843 1 61 . 1 . 1 13 13 TYR HB2 H 1 2.202 0 . 2 . . . . A 13 TYR HB2 . 30843 1 62 . 1 . 1 13 13 TYR HB3 H 1 2.801 0 . 2 . . . . A 13 TYR HB3 . 30843 1 63 . 1 . 1 13 13 TYR HD1 H 1 6.717 0 . 3 . . . . A 13 TYR HD1 . 30843 1 64 . 1 . 1 13 13 TYR HD2 H 1 6.717 0 . 3 . . . . A 13 TYR HD2 . 30843 1 65 . 1 . 1 13 13 TYR HE1 H 1 6.588 0 . 3 . . . . A 13 TYR HE1 . 30843 1 66 . 1 . 1 13 13 TYR HE2 H 1 6.588 0 . 3 . . . . A 13 TYR HE2 . 30843 1 67 . 1 . 1 14 14 ARG H H 1 8.488 0 . 1 . . . . A 14 ARG H . 30843 1 68 . 1 . 1 14 14 ARG HA H 1 4.979 0 . 1 . . . . A 14 ARG HA . 30843 1 69 . 1 . 1 14 14 ARG HB2 H 1 1.656 0 . 2 . . . . A 14 ARG HB2 . 30843 1 70 . 1 . 1 14 14 ARG HB3 H 1 1.856 0 . 2 . . . . A 14 ARG HB3 . 30843 1 71 . 1 . 1 14 14 ARG HG2 H 1 1.199 0 . 2 . . . . A 14 ARG HG2 . 30843 1 72 . 1 . 1 14 14 ARG HG3 H 1 1.439 0 . 2 . . . . A 14 ARG HG3 . 30843 1 73 . 1 . 1 14 14 ARG HD2 H 1 3.007 0 . 2 . . . . A 14 ARG HD2 . 30843 1 74 . 1 . 1 14 14 ARG HD3 H 1 3.065 0 . 2 . . . . A 14 ARG HD3 . 30843 1 75 . 1 . 1 14 14 ARG HE H 1 7.071 0 . 1 . . . . A 14 ARG HE . 30843 1 76 . 1 . 1 15 15 TRP H H 1 7.811 0 . 1 . . . . A 15 TRP H . 30843 1 77 . 1 . 1 15 15 TRP HA H 1 4.556 0 . 1 . . . . A 15 TRP HA . 30843 1 78 . 1 . 1 15 15 TRP HB2 H 1 2.872 0 . 2 . . . . A 15 TRP HB2 . 30843 1 79 . 1 . 1 15 15 TRP HB3 H 1 3.376 0 . 2 . . . . A 15 TRP HB3 . 30843 1 80 . 1 . 1 15 15 TRP HE1 H 1 9.918 0 . 4 . . . . A 15 TRP HE1 . 30843 1 81 . 1 . 1 15 15 TRP HE3 H 1 7.644 0 . 4 . . . . A 15 TRP HE3 . 30843 1 82 . 1 . 1 15 15 TRP HZ2 H 1 7.268 0 . 4 . . . . A 15 TRP HZ2 . 30843 1 83 . 1 . 1 15 15 TRP HZ3 H 1 6.863 0 . 4 . . . . A 15 TRP HZ3 . 30843 1 84 . 1 . 1 15 15 TRP HH2 H 1 6.992 0 . 4 . . . . A 15 TRP HH2 . 30843 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 30843 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 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 7.270 9.920 1 U 79.120 0 e 0 0 0 2 7.080 9.920 1 U 166.630 0 e 0 0 0 3 6.990 9.910 1 U 2.130 0 e 0 0 0 4 4.610 8.960 1 U 8.850 0 e 0 0 0 5 3.830 8.920 1 U 312.320 0 e 0 0 0 6 2.240 8.920 1 U 32.290 0 e 0 0 0 7 2.510 8.920 1 U 44.190 0 e 0 0 0 8 4.260 8.920 1 U 371.480 0 e 0 0 0 9 8.120 8.920 1 U 83.050 0 e 0 0 0 10 2.300 8.920 1 U 52.330 0 e 0 0 0 11 2.090 8.920 1 U 11.250 0 e 0 0 0 12 2.140 8.920 1 U 15.730 0 e 0 0 0 13 4.670 8.900 1 U 8.640 0 e 0 0 0 14 4.980 8.900 1 U 22.480 0 e 0 0 0 15 1.410 8.900 1 U 137.700 0 e 0 0 0 16 2.510 8.900 1 U 50.400 0 e 0 0 0 17 2.300 8.900 1 U 13.660 0 e 0 0 0 18 4.260 8.900 1 U 163.110 0 e 0 0 0 19 7.900 8.900 1 U 15.370 0 e 0 0 0 20 3.050 8.670 1 U 124.490 0 e 0 0 0 21 3.760 8.670 1 U 194.280 0 e 0 0 0 22 4.300 8.670 1 U 81.940 0 e 0 0 0 23 2.480 8.670 1 U 48.390 0 e 0 0 0 24 7.030 8.670 1 U 11.690 0 e 0 0 0 25 6.720 8.670 1 U 1.470 0 e 0 0 0 26 4.540 8.670 1 U 215.660 0 e 0 0 0 27 8.220 8.670 1 U 14.420 0 e 0 0 0 28 2.800 8.490 1 U 253.980 0 e 0 0 0 29 4.560 8.490 1 U 6.730 0 e 0 0 0 30 4.980 8.490 1 U 67.770 0 e 0 0 0 31 4.300 8.490 1 U 13.850 0 e 0 0 0 32 2.080 8.490 1 U 20.560 0 e 0 0 0 33 0.730 8.490 1 U 21.890 0 e 0 0 0 34 1.550 8.490 1 U 72.500 0 e 0 0 0 35 1.650 8.490 1 U 28.360 0 e 0 0 0 36 5.520 8.490 1 U 204.050 0 e 0 0 0 37 2.200 8.490 1 U 124.770 0 e 0 0 0 38 1.200 8.490 1 U 71.620 0 e 0 0 0 39 7.310 8.490 1 U 2.070 0 e 0 0 0 40 1.860 8.490 1 U 16.640 0 e 0 0 0 41 3.050 8.490 1 U 6.310 0 e 0 0 0 42 2.480 8.490 1 U 19.140 0 e 0 0 0 43 1.440 8.490 1 U 46.530 0 e 0 0 0 44 7.810 8.490 1 U 9.030 0 e 0 0 0 45 3.280 8.490 1 U 7.350 0 e 0 0 0 46 6.720 8.490 1 U 24.110 0 e 0 0 0 47 3.940 8.490 1 U 5.680 0 e 0 0 0 48 8.220 8.490 1 U 18.840 0 e 0 0 0 49 3.570 8.460 1 U 9.250 0 e 0 0 0 50 3.760 8.460 1 U 86.400 0 e 0 0 0 51 4.690 8.460 1 U 153.030 0 e 0 0 0 52 3.650 8.460 1 U 2.810 0 e 0 0 0 53 7.780 8.460 1 U 14.180 0 e 0 0 0 54 4.340 8.450 1 U 22.430 0 e 0 0 0 55 1.440 8.390 1 U 12.410 0 e 0 0 0 56 1.550 8.390 1 U 163.730 0 e 0 0 0 57 2.480 8.390 1 U 136.440 0 e 0 0 0 58 4.540 8.390 1 U 86.890 0 e 0 0 0 59 3.950 8.390 1 U 266.010 0 e 0 0 0 60 0.730 8.390 1 U 41.030 0 e 0 0 0 61 2.200 8.390 1 U 17.370 0 e 0 0 0 62 2.800 8.390 1 U 20.120 0 e 0 0 0 63 3.050 8.390 1 U 40.650 0 e 0 0 0 64 7.040 8.390 1 U 76.930 0 e 0 0 0 65 6.720 8.390 1 U 5.260 0 e 0 0 0 66 -0.520 8.390 1 U 4.170 0 e 0 0 0 67 1.190 8.390 1 U 7.450 0 e 0 0 0 68 7.780 8.390 1 U 6.610 0 e 0 0 0 69 7.310 8.230 1 U 5.220 0 e 0 0 0 70 4.300 8.230 1 U 425.070 0 e 0 0 0 71 2.800 8.230 1 U 7.450 0 e 0 0 0 72 4.580 8.230 1 U 95.210 0 e 0 0 0 73 4.430 8.230 1 U 0.950 0 e 0 0 0 74 3.760 8.230 1 U 54.120 0 e 0 0 0 75 2.200 8.230 1 U 1.990 0 e 0 0 0 76 2.080 8.230 1 U 26.350 0 e 0 0 0 77 4.620 8.230 1 U 36.380 0 e 0 0 0 78 6.720 8.230 1 U 11.450 0 e 0 0 0 79 3.290 8.230 1 U 9.760 0 e 0 0 0 80 5.520 8.220 1 U 207.850 0 e 0 0 0 81 3.760 8.130 1 U 305.330 0 e 0 0 0 82 3.830 8.130 1 U 149.790 0 e 0 0 0 83 7.610 8.130 1 U 26.800 0 e 0 0 0 84 4.150 8.130 1 U 8.410 0 e 0 0 0 85 2.250 8.130 1 U 3.150 0 e 0 0 0 86 4.260 8.130 1 U 19.610 0 e 0 0 0 87 7.330 8.120 1 U 2.580 0 e 0 0 0 88 4.420 7.900 1 U 69.660 0 e 0 0 0 89 1.410 7.900 1 U 76.210 0 e 0 0 0 90 4.670 7.890 1 U 37.020 0 e 0 0 0 91 7.320 7.890 1 U 35.690 0 e 0 0 0 92 4.160 7.890 1 U 21.150 0 e 0 0 0 93 4.980 7.810 1 U 267.860 0 e 0 0 0 94 1.860 7.810 1 U 136.180 0 e 0 0 0 95 2.870 7.810 1 U 167.490 0 e 0 0 0 96 0.570 7.810 1 U 1.960 0 e 0 0 0 97 1.660 7.810 1 U 31.580 0 e 0 0 0 98 3.380 7.810 1 U 51.480 0 e 0 0 0 99 7.080 7.810 1 U 42.990 0 e 0 0 0 100 1.420 7.810 1 U 21.180 0 e 0 0 0 101 4.560 7.810 1 U 70.840 0 e 0 0 0 102 3.650 7.780 1 U 17.130 0 e 0 0 0 103 -0.530 7.780 1 U 18.780 0 e 0 0 0 104 3.950 7.780 1 U 54.890 0 e 0 0 0 105 1.550 7.780 1 U 21.950 0 e 0 0 0 106 0.730 7.780 1 U 216.090 0 e 0 0 0 107 4.340 7.780 1 U 171.610 0 e 0 0 0 108 0.640 7.780 1 U 6.340 0 e 0 0 0 109 3.380 7.650 1 U 65.720 0 e 0 0 0 110 6.990 7.650 1 U 5.940 0 e 0 0 0 111 4.560 7.650 1 U 106.270 0 e 0 0 0 112 2.870 7.650 1 U 24.060 0 e 0 0 0 113 6.860 7.640 1 U 164.830 0 e 0 0 0 114 3.320 7.610 1 U 7.990 0 e 0 0 0 115 3.760 7.610 1 U 10.660 0 e 0 0 0 116 7.320 7.610 1 U 180.160 0 e 0 0 0 117 4.150 7.610 1 U 25.660 0 e 0 0 0 118 3.810 7.610 1 U 11.410 0 e 0 0 0 119 4.630 7.610 1 U 29.980 0 e 0 0 0 120 2.820 7.610 1 U 42.810 0 e 0 0 0 121 6.720 7.610 1 U 37.420 0 e 0 0 0 122 0.210 7.360 1 U 59.350 0 e 0 0 0 123 2.510 7.360 1 U 63.950 0 e 0 0 0 124 0.630 7.350 1 U 165.630 0 e 0 0 0 125 2.300 7.350 1 U 201.840 0 e 0 0 0 126 2.810 7.330 1 U 39.130 0 e 0 0 0 127 2.200 7.320 1 U 154.730 0 e 0 0 0 128 6.720 7.320 1 U 62.580 0 e 0 0 0 129 5.520 7.320 1 U 43.470 0 e 0 0 0 130 6.990 7.270 1 U 244.120 0 e 0 0 0 131 6.860 7.260 1 U 14.090 0 e 0 0 0 132 3.380 7.090 1 U 33.310 0 e 0 0 0 133 2.870 7.080 1 U 101.840 0 e 0 0 0 134 4.560 7.080 1 U 16.460 0 e 0 0 0 135 1.430 7.080 1 U 33.590 0 e 0 0 0 136 2.490 7.070 1 U 13.070 0 e 0 0 0 137 3.010 7.070 1 U 109.180 0 e 0 0 0 138 1.200 7.070 1 U 33.470 0 e 0 0 0 139 3.060 7.070 1 U 79.850 0 e 0 0 0 140 6.770 7.040 1 U 534.280 0 e 0 0 0 141 1.440 7.040 1 U 41.010 0 e 0 0 0 142 4.540 7.040 1 U 103.970 0 e 0 0 0 143 2.480 7.040 1 U 176.030 0 e 0 0 0 144 3.950 7.040 1 U 14.650 0 e 0 0 0 145 3.050 7.030 1 U 174.240 0 e 0 0 0 146 1.550 6.720 1 U 31.480 0 e 0 0 0 147 4.300 6.720 1 U 76.540 0 e 0 0 0 148 0.200 6.720 1 U 13.650 0 e 0 0 0 149 2.800 6.720 1 U 190.780 0 e 0 0 0 150 0.720 6.720 1 U 58.140 0 e 0 0 0 151 2.090 6.720 1 U 132.610 0 e 0 0 0 152 2.200 6.720 1 U 276.710 0 e 0 0 0 153 5.520 6.720 1 U 119.460 0 e 0 0 0 154 4.300 6.590 1 U 11.790 0 e 0 0 0 155 5.530 6.590 1 U 9.770 0 e 0 0 0 156 2.200 6.590 1 U 33.290 0 e 0 0 0 157 2.810 6.590 1 U 62.630 0 e 0 0 0 158 2.090 6.590 1 U 37.770 0 e 0 0 0 159 4.300 5.530 1 U 91.770 0 e 0 0 0 160 2.800 5.520 1 U 87.830 0 e 0 0 0 161 2.200 5.520 1 U 40.290 0 e 0 0 0 162 4.230 4.420 1 U 60.930 0 e 0 0 0 163 4.420 4.420 1 U 737.060 0 e 0 0 0 164 1.090 4.420 1 U 12.880 0 e 0 0 0 165 3.560 4.350 1 U 7.220 0 e 0 0 0 166 3.650 4.350 1 U 16.910 0 e 0 0 0 167 3.770 4.300 1 U 130.360 0 e 0 0 0 168 2.510 4.270 1 U 92.770 0 e 0 0 0 169 2.300 4.270 1 U 58.940 0 e 0 0 0 170 1.090 4.240 1 U 50.580 0 e 0 0 0 171 3.770 4.160 1 U 159.990 0 e 0 0 0 172 3.810 4.160 1 U 309.440 0 e 0 0 0 173 1.550 3.950 1 U 97.930 0 e 0 0 0 174 -0.520 3.950 1 U 74.920 0 e 0 0 0 175 0.730 3.950 1 U 66.900 0 e 0 0 0 176 2.090 3.840 1 U 72.930 0 e 0 0 0 177 2.150 3.830 1 U 68.810 0 e 0 0 0 178 2.250 3.830 1 U 243.050 0 e 0 0 0 179 2.870 3.370 1 U 622.100 0 e 0 0 0 180 2.820 3.320 1 U 607.500 0 e 0 0 0 181 1.650 3.300 1 U 19.220 0 e 0 0 0 182 2.080 3.300 1 U 412.850 0 e 0 0 0 183 1.190 3.300 1 U 16.740 0 e 0 0 0 184 1.190 3.270 1 U 19.180 0 e 0 0 0 185 1.660 3.270 1 U 20.860 0 e 0 0 0 186 2.080 3.270 1 U 511.310 0 e 0 0 0 187 2.490 3.070 1 U 647.480 0 e 0 0 0 188 1.440 3.060 1 U 77.680 0 e 0 0 0 189 1.860 3.060 1 U 72.010 0 e 0 0 0 190 1.660 3.060 1 U 55.860 0 e 0 0 0 191 2.080 3.060 1 U 15.300 0 e 0 0 0 192 1.190 3.050 1 U 79.860 0 e 0 0 0 193 2.480 3.040 1 U 711.740 0 e 0 0 0 194 2.080 3.020 1 U 24.740 0 e 0 0 0 195 1.860 3.010 1 U 61.730 0 e 0 0 0 196 1.660 3.010 1 U 54.760 0 e 0 0 0 197 1.440 3.010 1 U 42.240 0 e 0 0 0 198 1.200 3.010 1 U 74.620 0 e 0 0 0 199 2.200 2.820 1 U 412.370 0 e 0 0 0 200 0.720 2.820 1 U 37.480 0 e 0 0 0 201 0.210 2.810 1 U 10.520 0 e 0 0 0 202 1.550 2.810 1 U 73.610 0 e 0 0 0 203 0.620 2.810 1 U 5.410 0 e 0 0 0 204 1.550 2.790 1 U 103.490 0 e 0 0 0 205 0.630 2.790 1 U 13.140 0 e 0 0 0 206 2.200 2.790 1 U 512.810 0 e 0 0 0 207 0.190 2.790 1 U 13.660 0 e 0 0 0 208 0.720 2.790 1 U 46.230 0 e 0 0 0 209 1.200 2.490 1 U 70.980 0 e 0 0 0 210 1.440 2.490 1 U 103.160 0 e 0 0 0 211 -0.520 2.200 1 U 25.830 0 e 0 0 0 212 0.580 2.200 1 U 670.670 0 e 0 0 0 213 1.550 2.200 1 U 152.880 0 e 0 0 0 214 0.730 2.200 1 U 74.410 0 e 0 0 0 215 0.210 2.200 1 U 106.760 0 e 0 0 0 216 1.660 2.100 1 U 52.980 0 e 0 0 0 217 1.200 2.100 1 U 35.250 0 e 0 0 0 218 1.660 2.070 1 U 55.880 0 e 0 0 0 219 1.190 2.070 1 U 43.480 0 e 0 0 0 220 1.440 1.860 1 U 110.680 0 e 0 0 0 221 1.660 1.860 1 U 921.750 0 e 0 0 0 222 1.440 1.660 1 U 186.580 0 e 0 0 0 223 1.200 1.650 1 U 119.890 0 e 0 0 0 224 -0.520 1.550 1 U 71.050 0 e 0 0 0 225 0.210 1.550 1 U 19.160 0 e 0 0 0 226 0.720 1.550 1 U 618.300 0 e 0 0 0 227 1.200 1.440 1 U 640.010 0 e 0 0 0 228 -0.520 0.740 1 U 592.090 0 e 0 0 0 229 0.210 0.730 1 U 178.330 0 e 0 0 0 230 -0.520 0.640 1 U 162.610 0 e 0 0 0 231 0.210 0.640 1 U 733.350 0 e 0 0 0 232 -0.520 -0.520 1 U 1229.380 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 . . 5 ppm . . . 5 . . 30843 1 stop_ save_