data_30851 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30851 _Entry.Title ; Aspartimidylated omega ester peptide fuscimiditide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-27 _Entry.Accession_date 2021-01-27 _Entry.Last_release_date 2021-02-14 _Entry.Original_release_date 2021-02-14 _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. . . 30851 2 H. Elashal H. E. . . 30851 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30851 'aspartimidylated omega ester peptide' . 30851 'omega ester peptide' . 30851 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30851 spectral_peak_list 1 30851 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 132 30851 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 . . 2023-03-03 2021-01-27 update BMRB 'update entry citation' 30851 1 . . 2022-02-04 2021-01-27 original author 'original release' 30851 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LIF 'BMRB Entry Tracking System' 30851 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30851 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35982233 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Biosynthesis and characterization of fuscimiditide, an aspartimidylated graspetide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem.' _Citation.Journal_name_full 'Nature chemistry' _Citation.Journal_volume 14 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1755-4349 _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 1325 _Citation.Page_last 1334 _Citation.Year 2022 _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 Hader Elashal H. E. . . 30851 1 2 Joseph Koos J. D. . . 30851 1 3 'Wai Ling' Cheung-Lee W. L. . . 30851 1 4 Brian Choi B. . . . 30851 1 5 Li Cao L. . . . 30851 1 6 Michelle Richardson M. A. . . 30851 1 7 Heather White H. L. . . 30851 1 8 'A James' Link A. J. . . 30851 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30851 _Assembly.ID 1 _Assembly.Name 'Fuscimiditide peptide' _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 . . . . . . 30851 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30851 _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 ; AGTMRVTYPDGQKPGQSDVE KD ; _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 22 _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 2382.583 _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 . ALA . 30851 1 2 . GLY . 30851 1 3 . THR . 30851 1 4 . MET . 30851 1 5 . ARG . 30851 1 6 . VAL . 30851 1 7 . THR . 30851 1 8 . TYR . 30851 1 9 . PRO . 30851 1 10 . ASP . 30851 1 11 . GLY . 30851 1 12 . GLN . 30851 1 13 . LYS . 30851 1 14 . PRO . 30851 1 15 . GLY . 30851 1 16 . GLN . 30851 1 17 . SER . 30851 1 18 . ASP . 30851 1 19 . VAL . 30851 1 20 . GLU . 30851 1 21 . LYS . 30851 1 22 . ASP . 30851 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 . ALA 1 1 30851 1 . GLY 2 2 30851 1 . THR 3 3 30851 1 . MET 4 4 30851 1 . ARG 5 5 30851 1 . VAL 6 6 30851 1 . THR 7 7 30851 1 . TYR 8 8 30851 1 . PRO 9 9 30851 1 . ASP 10 10 30851 1 . GLY 11 11 30851 1 . GLN 12 12 30851 1 . LYS 13 13 30851 1 . PRO 14 14 30851 1 . GLY 15 15 30851 1 . GLN 16 16 30851 1 . SER 17 17 30851 1 . ASP 18 18 30851 1 . VAL 19 19 30851 1 . GLU 20 20 30851 1 . LYS 21 21 30851 1 . ASP 22 22 30851 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 30851 _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 . 269800 organism . 'Thermobifida fusca (strain YX)' 'Thermobifida fusca' . . Bacteria . Thermobifida fusca YX . . . . . . . . . . Tfu_1807 . 30851 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 30851 _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(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30851 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30851 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.3 mM fuscimiditide, 98%H2O/2%D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system 98%H2O/2%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 fuscimiditide 'natural abundance' . . 1 $entity_1 . . 3.3 . . mM . . . . 30851 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 30851 _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 30851 1 pH 7 . pH 30851 1 pressure 1 . atm 30851 1 temperature 298 . K 30851 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30851 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30851 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30851 1 'structure calculation' . 30851 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30851 _Software.ID 2 _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' . . 30851 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30851 2 'peak picking' . 30851 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 30851 _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 30851 _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 . . . 30851 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 30851 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30851 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30851 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30851 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 30851 _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 . . . . . 30851 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 30851 _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' . . . 30851 1 2 '2D 1H-1H NOESY' . . . 30851 1 3 '2D 1H-13C HSQC' . . . 30851 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 ALA HA H 1 4.113 0 . 1 . . . . A 1 ALA HA . 30851 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.441 0 . 1 . . . . A 1 ALA HB1 . 30851 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.441 0 . 1 . . . . A 1 ALA HB2 . 30851 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.441 0 . 1 . . . . A 1 ALA HB3 . 30851 1 5 . 1 . 1 2 2 GLY H H 1 8.593 0 . 1 . . . . A 2 GLY H . 30851 1 6 . 1 . 1 2 2 GLY HA2 H 1 4.034 0 . 2 . . . . A 2 GLY HA2 . 30851 1 7 . 1 . 1 2 2 GLY HA3 H 1 4.034 0 . 2 . . . . A 2 GLY HA3 . 30851 1 8 . 1 . 1 3 3 THR H H 1 7.861 0 . 1 . . . . A 3 THR H . 30851 1 9 . 1 . 1 3 3 THR HA H 1 4.811 0 . 1 . . . . A 3 THR HA . 30851 1 10 . 1 . 1 3 3 THR HB H 1 5.271 0 . 1 . . . . A 3 THR HB . 30851 1 11 . 1 . 1 3 3 THR HG21 H 1 1.072 0 . 1 . . . . A 3 THR HG21 . 30851 1 12 . 1 . 1 3 3 THR HG22 H 1 1.072 0 . 1 . . . . A 3 THR HG22 . 30851 1 13 . 1 . 1 3 3 THR HG23 H 1 1.072 0 . 1 . . . . A 3 THR HG23 . 30851 1 14 . 1 . 1 4 4 MET H H 1 8.593 0 . 1 . . . . A 4 MET H . 30851 1 15 . 1 . 1 4 4 MET HA H 1 4.811 0 . 1 . . . . A 4 MET HA . 30851 1 16 . 1 . 1 4 4 MET HB2 H 1 1.793 0 . 2 . . . . A 4 MET HB2 . 30851 1 17 . 1 . 1 4 4 MET HB3 H 1 1.734 0 . 2 . . . . A 4 MET HB3 . 30851 1 18 . 1 . 1 4 4 MET HG2 H 1 2.342 0 . 2 . . . . A 4 MET HG2 . 30851 1 19 . 1 . 1 4 4 MET HG3 H 1 2.263 0 . 2 . . . . A 4 MET HG3 . 30851 1 20 . 1 . 1 4 4 MET HE1 H 1 1.881 0 . 1 . . . . A 4 MET HE1 . 30851 1 21 . 1 . 1 4 4 MET HE2 H 1 1.881 0 . 1 . . . . A 4 MET HE2 . 30851 1 22 . 1 . 1 4 4 MET HE3 H 1 1.881 0 . 1 . . . . A 4 MET HE3 . 30851 1 23 . 1 . 1 5 5 ARG H H 1 8.880 0 . 1 . . . . A 5 ARG H . 30851 1 24 . 1 . 1 5 5 ARG HA H 1 4.595 0 . 1 . . . . A 5 ARG HA . 30851 1 25 . 1 . 1 5 5 ARG HB2 H 1 1.636 0 . 2 . . . . A 5 ARG HB2 . 30851 1 26 . 1 . 1 5 5 ARG HB3 H 1 1.597 0 . 2 . . . . A 5 ARG HB3 . 30851 1 27 . 1 . 1 5 5 ARG HG2 H 1 1.421 0 . 2 . . . . A 5 ARG HG2 . 30851 1 28 . 1 . 1 5 5 ARG HG3 H 1 1.421 0 . 2 . . . . A 5 ARG HG3 . 30851 1 29 . 1 . 1 5 5 ARG HD2 H 1 3.067 0 . 2 . . . . A 5 ARG HD2 . 30851 1 30 . 1 . 1 5 5 ARG HD3 H 1 3.067 0 . 2 . . . . A 5 ARG HD3 . 30851 1 31 . 1 . 1 5 5 ARG HE H 1 6.974 0 . 1 . . . . A 5 ARG HE . 30851 1 32 . 1 . 1 6 6 VAL H H 1 8.472 0 . 1 . . . . A 6 VAL H . 30851 1 33 . 1 . 1 6 6 VAL HA H 1 4.184 0 . 1 . . . . A 6 VAL HA . 30851 1 34 . 1 . 1 6 6 VAL HB H 1 1.793 0 . 1 . . . . A 6 VAL HB . 30851 1 35 . 1 . 1 6 6 VAL HG11 H 1 0.892 0 . 2 . . . . A 6 VAL HG11 . 30851 1 36 . 1 . 1 6 6 VAL HG12 H 1 0.892 0 . 2 . . . . A 6 VAL HG12 . 30851 1 37 . 1 . 1 6 6 VAL HG13 H 1 0.892 0 . 2 . . . . A 6 VAL HG13 . 30851 1 38 . 1 . 1 6 6 VAL HG21 H 1 0.655 0 . 2 . . . . A 6 VAL HG21 . 30851 1 39 . 1 . 1 6 6 VAL HG22 H 1 0.655 0 . 2 . . . . A 6 VAL HG22 . 30851 1 40 . 1 . 1 6 6 VAL HG23 H 1 0.655 0 . 2 . . . . A 6 VAL HG23 . 30851 1 41 . 1 . 1 7 7 THR H H 1 8.147 0 . 1 . . . . A 7 THR H . 30851 1 42 . 1 . 1 7 7 THR HA H 1 4.438 0 . 1 . . . . A 7 THR HA . 30851 1 43 . 1 . 1 7 7 THR HB H 1 5.096 0 . 1 . . . . A 7 THR HB . 30851 1 44 . 1 . 1 7 7 THR HG21 H 1 0.911 0 . 1 . . . . A 7 THR HG21 . 30851 1 45 . 1 . 1 7 7 THR HG22 H 1 0.911 0 . 1 . . . . A 7 THR HG22 . 30851 1 46 . 1 . 1 7 7 THR HG23 H 1 0.911 0 . 1 . . . . A 7 THR HG23 . 30851 1 47 . 1 . 1 8 8 TYR H H 1 8.630 0 . 1 . . . . A 8 TYR H . 30851 1 48 . 1 . 1 8 8 TYR HA H 1 4.850 0 . 1 . . . . A 8 TYR HA . 30851 1 49 . 1 . 1 8 8 TYR HB2 H 1 2.871 0 . 2 . . . . A 8 TYR HB2 . 30851 1 50 . 1 . 1 8 8 TYR HB3 H 1 2.636 0 . 2 . . . . A 8 TYR HB3 . 30851 1 51 . 1 . 1 8 8 TYR HD1 H 1 7.016 0 . 3 . . . . A 8 TYR HD1 . 30851 1 52 . 1 . 1 8 8 TYR HD2 H 1 7.016 0 . 3 . . . . A 8 TYR HD2 . 30851 1 53 . 1 . 1 8 8 TYR HE1 H 1 6.652 0 . 3 . . . . A 8 TYR HE1 . 30851 1 54 . 1 . 1 8 8 TYR HE2 H 1 6.652 0 . 3 . . . . A 8 TYR HE2 . 30851 1 55 . 1 . 1 9 9 PRO HA H 1 4.359 0 . 1 . . . . A 9 PRO HA . 30851 1 56 . 1 . 1 9 9 PRO HB2 H 1 2.146 0 . 2 . . . . A 9 PRO HB2 . 30851 1 57 . 1 . 1 9 9 PRO HB3 H 1 1.871 0 . 2 . . . . A 9 PRO HB3 . 30851 1 58 . 1 . 1 9 9 PRO HG3 H 1 1.773 0 . 2 . . . . A 9 PRO HG3 . 30851 1 59 . 1 . 1 9 9 PRO HD2 H 1 3.615 0 . 2 . . . . A 9 PRO HD2 . 30851 1 60 . 1 . 1 9 9 PRO HD3 H 1 3.165 0 . 2 . . . . A 9 PRO HD3 . 30851 1 61 . 1 . 1 10 10 ASP H H 1 8.719 0 . 1 . . . . A 10 ASP H . 30851 1 62 . 1 . 1 10 10 ASP HA H 1 4.673 0 . 1 . . . . A 10 ASP HA . 30851 1 63 . 1 . 1 10 10 ASP HB2 H 1 3.184 0 . 2 . . . . A 10 ASP HB2 . 30851 1 64 . 1 . 1 10 10 ASP HB3 H 1 2.734 0 . 2 . . . . A 10 ASP HB3 . 30851 1 65 . 1 . 1 11 11 GLY HA2 H 1 4.307 0 . 2 . . . . A 11 GLY HA2 . 30851 1 66 . 1 . 1 11 11 GLY HA3 H 1 4.184 0 . 2 . . . . A 11 GLY HA3 . 30851 1 67 . 1 . 1 12 12 GLN H H 1 8.625 0 . 1 . . . . A 12 GLN H . 30851 1 68 . 1 . 1 12 12 GLN HA H 1 3.929 0 . 1 . . . . A 12 GLN HA . 30851 1 69 . 1 . 1 12 12 GLN HB2 H 1 1.950 0 . 2 . . . . A 12 GLN HB2 . 30851 1 70 . 1 . 1 12 12 GLN HB3 H 1 1.793 0 . 2 . . . . A 12 GLN HB3 . 30851 1 71 . 1 . 1 12 12 GLN HG2 H 1 2.165 0 . 2 . . . . A 12 GLN HG2 . 30851 1 72 . 1 . 1 12 12 GLN HG3 H 1 2.087 0 . 2 . . . . A 12 GLN HG3 . 30851 1 73 . 1 . 1 13 13 LYS H H 1 7.678 0 . 1 . . . . A 13 LYS H . 30851 1 74 . 1 . 1 13 13 LYS HA H 1 4.556 0 . 1 . . . . A 13 LYS HA . 30851 1 75 . 1 . 1 13 13 LYS HB2 H 1 1.695 0 . 2 . . . . A 13 LYS HB2 . 30851 1 76 . 1 . 1 13 13 LYS HB3 H 1 1.519 0 . 2 . . . . A 13 LYS HB3 . 30851 1 77 . 1 . 1 13 13 LYS HG2 H 1 1.264 0 . 2 . . . . A 13 LYS HG2 . 30851 1 78 . 1 . 1 13 13 LYS HG3 H 1 1.264 0 . 2 . . . . A 13 LYS HG3 . 30851 1 79 . 1 . 1 13 13 LYS HE2 H 1 2.879 0 . 2 . . . . A 13 LYS HE2 . 30851 1 80 . 1 . 1 13 13 LYS HE3 H 1 2.641 0 . 2 . . . . A 13 LYS HE3 . 30851 1 81 . 1 . 1 14 14 PRO HA H 1 4.292 0 . 1 . . . . A 14 PRO HA . 30851 1 82 . 1 . 1 14 14 PRO HB2 H 1 2.165 0 . 2 . . . . A 14 PRO HB2 . 30851 1 83 . 1 . 1 14 14 PRO HB3 H 1 1.871 0 . 2 . . . . A 14 PRO HB3 . 30851 1 84 . 1 . 1 14 14 PRO HG2 H 1 1.950 0 . 2 . . . . A 14 PRO HG2 . 30851 1 85 . 1 . 1 14 14 PRO HD2 H 1 3.615 0 . 2 . . . . A 14 PRO HD2 . 30851 1 86 . 1 . 1 14 14 PRO HD3 H 1 3.517 0 . 2 . . . . A 14 PRO HD3 . 30851 1 87 . 1 . 1 15 15 GLY H H 1 8.499 0 . 1 . . . . A 15 GLY H . 30851 1 88 . 1 . 1 15 15 GLY HA2 H 1 3.929 0 . 2 . . . . A 15 GLY HA2 . 30851 1 89 . 1 . 1 15 15 GLY HA3 H 1 3.850 0 . 2 . . . . A 15 GLY HA3 . 30851 1 90 . 1 . 1 16 16 GLN H H 1 7.920 0 . 1 . . . . A 16 GLN H . 30851 1 91 . 1 . 1 16 16 GLN HA H 1 4.399 0 . 1 . . . . A 16 GLN HA . 30851 1 92 . 1 . 1 16 16 GLN HB2 H 1 2.067 0 . 2 . . . . A 16 GLN HB2 . 30851 1 93 . 1 . 1 16 16 GLN HB3 H 1 1.905 0 . 2 . . . . A 16 GLN HB3 . 30851 1 94 . 1 . 1 16 16 GLN HG2 H 1 2.224 0 . 2 . . . . A 16 GLN HG2 . 30851 1 95 . 1 . 1 16 16 GLN HG3 H 1 2.224 0 . 2 . . . . A 16 GLN HG3 . 30851 1 96 . 1 . 1 17 17 SER H H 1 8.118 0 . 1 . . . . A 17 SER H . 30851 1 97 . 1 . 1 17 17 SER HA H 1 4.575 0 . 1 . . . . A 17 SER HA . 30851 1 98 . 1 . 1 17 17 SER HB2 H 1 3.815 0 . 2 . . . . A 17 SER HB2 . 30851 1 99 . 1 . 1 17 17 SER HB3 H 1 3.792 0 . 2 . . . . A 17 SER HB3 . 30851 1 100 . 1 . 1 18 18 ASP H H 1 8.689 0 . 1 . . . . A 18 ASP H . 30851 1 101 . 1 . 1 18 18 ASP HA H 1 4.889 0 . 1 . . . . A 18 ASP HA . 30851 1 102 . 1 . 1 18 18 ASP HB2 H 1 3.165 0 . 2 . . . . A 18 ASP HB2 . 30851 1 103 . 1 . 1 18 18 ASP HB3 H 1 2.734 0 . 2 . . . . A 18 ASP HB3 . 30851 1 104 . 1 . 1 19 19 VAL H H 1 8.368 0 . 1 . . . . A 19 VAL H . 30851 1 105 . 1 . 1 19 19 VAL HA H 1 4.889 0 . 1 . . . . A 19 VAL HA . 30851 1 106 . 1 . 1 19 19 VAL HB H 1 1.793 0 . 1 . . . . A 19 VAL HB . 30851 1 107 . 1 . 1 19 19 VAL HG11 H 1 0.715 0 . 2 . . . . A 19 VAL HG11 . 30851 1 108 . 1 . 1 19 19 VAL HG12 H 1 0.715 0 . 2 . . . . A 19 VAL HG12 . 30851 1 109 . 1 . 1 19 19 VAL HG13 H 1 0.715 0 . 2 . . . . A 19 VAL HG13 . 30851 1 110 . 1 . 1 19 19 VAL HG21 H 1 0.715 0 . 2 . . . . A 19 VAL HG21 . 30851 1 111 . 1 . 1 19 19 VAL HG22 H 1 0.715 0 . 2 . . . . A 19 VAL HG22 . 30851 1 112 . 1 . 1 19 19 VAL HG23 H 1 0.715 0 . 2 . . . . A 19 VAL HG23 . 30851 1 113 . 1 . 1 20 20 GLU H H 1 8.858 0 . 1 . . . . A 20 GLU H . 30851 1 114 . 1 . 1 20 20 GLU HA H 1 4.634 0 . 1 . . . . A 20 GLU HA . 30851 1 115 . 1 . 1 20 20 GLU HB2 H 1 1.793 0 . 2 . . . . A 20 GLU HB2 . 30851 1 116 . 1 . 1 20 20 GLU HB3 H 1 1.715 0 . 2 . . . . A 20 GLU HB3 . 30851 1 117 . 1 . 1 20 20 GLU HG2 H 1 2.205 0 . 2 . . . . A 20 GLU HG2 . 30851 1 118 . 1 . 1 20 20 GLU HG3 H 1 2.205 0 . 2 . . . . A 20 GLU HG3 . 30851 1 119 . 1 . 1 21 21 LYS H H 1 8.534 0 . 1 . . . . A 21 LYS H . 30851 1 120 . 1 . 1 21 21 LYS HA H 1 4.654 0 . 1 . . . . A 21 LYS HA . 30851 1 121 . 1 . 1 21 21 LYS HB2 H 1 1.832 0 . 2 . . . . A 21 LYS HB2 . 30851 1 122 . 1 . 1 21 21 LYS HB3 H 1 1.675 0 . 2 . . . . A 21 LYS HB3 . 30851 1 123 . 1 . 1 21 21 LYS HG2 H 1 1.421 0 . 2 . . . . A 21 LYS HG2 . 30851 1 124 . 1 . 1 21 21 LYS HG3 H 1 1.421 0 . 2 . . . . A 21 LYS HG3 . 30851 1 125 . 1 . 1 21 21 LYS HD2 H 1 1.617 0 . 2 . . . . A 21 LYS HD2 . 30851 1 126 . 1 . 1 21 21 LYS HD3 H 1 1.617 0 . 2 . . . . A 21 LYS HD3 . 30851 1 127 . 1 . 1 21 21 LYS HE2 H 1 2.890 0 . 2 . . . . A 21 LYS HE2 . 30851 1 128 . 1 . 1 21 21 LYS HE3 H 1 2.890 0 . 2 . . . . A 21 LYS HE3 . 30851 1 129 . 1 . 1 22 22 ASP H H 1 8.064 0 . 1 . . . . A 22 ASP H . 30851 1 130 . 1 . 1 22 22 ASP HA H 1 4.477 0 . 1 . . . . A 22 ASP HA . 30851 1 131 . 1 . 1 22 22 ASP HB2 H 1 3.067 0 . 2 . . . . A 22 ASP HB2 . 30851 1 132 . 1 . 1 22 22 ASP HB3 H 1 2.518 0 . 2 . . . . A 22 ASP HB3 . 30851 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 30851 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 1 8.592 8.881 1 U 1.625 0 e 0 0 0 2 4.811 8.880 1 U 226.953 0 e 0 0 0 3 1.633 8.879 1 U 22.053 0 e 0 0 0 4 1.599 8.879 1 U 31.292 0 e 0 0 0 5 1.412 8.879 1 U 14.775 0 e 0 0 0 6 4.595 8.872 1 U 42.518 0 e 0 0 0 7 0.718 8.862 1 U 19.393 0 e 0 0 0 8 8.142 8.861 1 U 0.560 0 e 0 0 0 9 0.910 8.860 1 U 13.629 0 e 0 0 0 10 2.204 8.859 1 U 12.510 0 e 0 0 0 11 1.794 8.859 1 U 48.915 0 e 0 0 0 12 1.726 8.859 1 U 35.479 0 e 0 0 0 13 4.889 8.858 1 U 191.727 0 e 0 0 0 14 4.632 8.858 1 U 33.038 0 e 0 0 0 15 4.190 8.857 1 U 0.953 0 e 0 0 0 16 8.534 8.856 1 U 1.716 0 e 0 0 0 17 4.830 8.771 1 U 0.000 0 e 0 0 0 18 4.850 8.723 1 U 1.698 0 e 0 0 0 19 4.673 8.722 1 U 54.371 0 e 0 0 0 20 4.360 8.720 1 U 45.418 0 e 0 0 0 21 3.615 8.720 1 U 12.837 0 e 0 0 0 22 3.184 8.720 1 U 13.294 0 e 0 0 0 23 2.871 8.720 1 U 0.000 0 e 0 0 0 24 2.734 8.720 1 U 14.339 0 e 0 0 0 25 1.793 8.720 1 U 10.364 0 e 0 0 0 26 2.146 8.719 1 U 0.000 0 e 0 0 0 27 1.852 8.719 1 U 6.696 0 e 0 0 0 28 4.889 8.691 1 U 28.242 0 e 0 0 0 29 4.184 8.690 1 U 0.338 0 e 0 0 0 30 3.165 8.690 1 U 16.182 0 e 0 0 0 31 0.655 8.690 1 U 0.000 0 e 0 0 0 32 8.142 8.689 1 U 52.907 0 e 0 0 0 33 4.575 8.689 1 U 147.636 0 e 0 0 0 34 3.792 8.689 1 U 61.960 0 e 0 0 0 35 2.734 8.689 1 U 11.424 0 e 0 0 0 36 4.360 8.686 1 U 1.570 0 e 0 0 0 37 3.615 8.686 1 U 1.385 0 e 0 0 0 38 4.654 8.675 1 U 11.122 0 e 0 0 0 39 4.856 8.631 1 U 33.680 0 e 0 0 0 40 3.165 8.631 1 U 2.509 0 e 0 0 0 41 5.104 8.630 1 U 34.544 0 e 0 0 0 42 4.438 8.630 1 U 204.105 0 e 0 0 0 43 2.871 8.630 1 U 10.991 0 e 0 0 0 44 2.636 8.630 1 U 43.981 0 e 0 0 0 45 0.908 8.629 1 U 6.871 0 e 0 0 0 46 7.005 8.628 1 U 8.223 0 e 0 0 0 47 7.674 8.626 1 U 28.373 0 e 0 0 0 48 4.282 8.625 1 U 33.934 0 e 0 0 0 49 4.184 8.625 1 U 58.566 0 e 0 0 0 50 3.929 8.625 1 U 23.306 0 e 0 0 0 51 2.154 8.625 1 U 3.795 0 e 0 0 0 52 1.956 8.625 1 U 9.662 0 e 0 0 0 53 1.793 8.625 1 U 42.797 0 e 0 0 0 54 2.088 8.624 1 U 0.000 0 e 0 0 0 55 7.861 8.594 1 U 15.134 0 e 0 0 0 56 1.440 8.594 1 U 11.381 0 e 0 0 0 57 4.091 8.593 1 U 32.946 0 e 0 0 0 58 4.034 8.593 1 U 74.510 0 e 0 0 0 59 1.734 8.593 1 U 13.991 0 e 0 0 0 60 5.281 8.591 1 U 71.576 0 e 0 0 0 61 4.811 8.591 1 U 230.022 0 e 0 0 0 62 1.793 8.591 1 U 28.720 0 e 0 0 0 63 1.099 8.591 1 U 9.064 0 e 0 0 0 64 2.272 8.589 1 U 0.708 0 e 0 0 0 65 4.673 8.582 1 U 0.567 0 e 0 0 0 66 1.715 8.534 1 U 31.975 0 e 0 0 0 67 4.634 8.533 1 U 258.236 0 e 0 0 0 68 2.205 8.533 1 U 5.836 0 e 0 0 0 69 1.821 8.533 1 U 50.999 0 e 0 0 0 70 1.669 8.533 1 U 88.336 0 e 0 0 0 71 1.421 8.533 1 U 34.765 0 e 0 0 0 72 2.173 8.500 1 U 0.593 0 e 0 0 0 73 7.917 8.499 1 U 20.965 0 e 0 0 0 74 4.282 8.499 1 U 95.683 0 e 0 0 0 75 3.910 8.499 1 U 28.991 0 e 0 0 0 76 3.857 8.499 1 U 43.377 0 e 0 0 0 77 4.595 8.472 1 U 254.448 0 e 0 0 0 78 0.892 8.472 1 U 47.086 0 e 0 0 0 79 1.793 8.471 1 U 119.222 0 e 0 0 0 80 1.643 8.471 1 U 7.479 0 e 0 0 0 81 1.597 8.471 1 U 12.736 0 e 0 0 0 82 1.421 8.471 1 U 7.655 0 e 0 0 0 83 0.655 8.470 1 U 4.432 0 e 0 0 0 84 8.149 8.468 1 U 1.095 0 e 0 0 0 85 4.184 8.468 1 U 23.783 0 e 0 0 0 86 4.438 8.415 1 U 12.404 0 e 0 0 0 87 3.165 8.368 1 U 136.800 0 e 0 0 0 88 2.734 8.368 1 U 31.595 0 e 0 0 0 89 1.793 8.368 1 U 21.684 0 e 0 0 0 90 0.720 8.368 1 U 17.102 0 e 0 0 0 91 4.889 8.366 1 U 143.292 0 e 0 0 0 92 3.797 8.349 1 U 1.033 0 e 0 0 0 93 4.340 8.331 1 U 2.194 0 e 0 0 0 94 4.223 8.264 1 U 2.123 0 e 0 0 0 95 4.438 8.160 1 U 8.763 0 e 0 0 0 96 5.104 8.152 1 U 1.194 0 e 0 0 0 97 4.889 8.149 1 U 27.304 0 e 0 0 0 98 0.911 8.147 1 U 33.364 0 e 0 0 0 99 0.655 8.147 1 U 34.593 0 e 0 0 0 100 4.184 8.146 1 U 247.778 0 e 0 0 0 101 1.793 8.145 1 U 2.219 0 e 0 0 0 102 7.917 8.118 1 U 30.365 0 e 0 0 0 103 4.399 8.118 1 U 120.365 0 e 0 0 0 104 1.891 8.118 1 U 0.689 0 e 0 0 0 105 4.575 8.117 1 U 19.905 0 e 0 0 0 106 3.772 8.117 1 U 41.684 0 e 0 0 0 107 2.067 8.117 1 U 10.094 0 e 0 0 0 108 4.086 8.100 1 U 1.813 0 e 0 0 0 109 2.518 8.065 1 U 7.891 0 e 0 0 0 110 1.675 8.065 1 U 6.607 0 e 0 0 0 111 7.862 8.064 1 U 34.981 0 e 0 0 0 112 4.654 8.064 1 U 134.266 0 e 0 0 0 113 4.462 8.064 1 U 16.982 0 e 0 0 0 114 1.832 8.064 1 U 10.863 0 e 0 0 0 115 1.421 8.064 1 U 1.714 0 e 0 0 0 116 4.811 8.063 1 U 14.485 0 e 0 0 0 117 3.067 8.063 1 U 10.324 0 e 0 0 0 118 7.965 8.061 1 U 6.467 0 e 0 0 0 119 4.399 7.924 1 U 22.900 0 e 0 0 0 120 3.929 7.921 1 U 22.712 0 e 0 0 0 121 2.067 7.921 1 U 9.723 0 e 0 0 0 122 4.282 7.920 1 U 1.926 0 e 0 0 0 123 3.850 7.920 1 U 18.193 0 e 0 0 0 124 2.205 7.920 1 U 23.340 0 e 0 0 0 125 1.891 7.920 1 U 39.087 0 e 0 0 0 126 4.811 7.861 1 U 19.734 0 e 0 0 0 127 4.023 7.861 1 U 129.034 0 e 0 0 0 128 1.099 7.861 1 U 22.834 0 e 0 0 0 129 1.695 7.681 1 U 4.719 0 e 0 0 0 130 1.805 7.680 1 U 1.453 0 e 0 0 0 131 4.556 7.679 1 U 21.743 0 e 0 0 0 132 3.929 7.679 1 U 34.187 0 e 0 0 0 133 3.619 7.679 1 U 0.542 0 e 0 0 0 134 1.966 7.679 1 U 1.411 0 e 0 0 0 135 1.890 7.678 1 U 0.695 0 e 0 0 0 136 1.519 7.678 1 U 26.705 0 e 0 0 0 137 1.264 7.678 1 U 11.205 0 e 0 0 0 138 4.695 7.428 1 U 572.187 0 e 0 0 0 139 6.750 7.419 1 U 208.780 0 e 0 0 0 140 6.645 7.307 1 U 115.379 0 e 0 0 0 141 4.693 7.306 1 U 164.836 0 e 0 0 0 142 6.922 7.057 1 U 168.422 0 e 0 0 0 143 6.651 7.020 1 U 232.294 0 e 0 0 0 144 2.636 7.015 1 U 79.038 0 e 0 0 0 145 2.871 7.014 1 U 49.809 0 e 0 0 0 146 3.067 6.972 1 U 23.794 0 e 0 0 0 147 4.693 6.752 1 U 225.116 0 e 0 0 0 148 1.793 6.656 1 U 5.145 0 e 0 0 0 149 3.752 6.654 1 U 8.488 0 e 0 0 0 150 0.657 6.651 1 U 15.761 0 e 0 0 0 151 4.693 6.647 1 U 160.123 0 e 0 0 0 152 4.811 5.280 1 U 55.288 0 e 0 0 0 153 1.099 5.271 1 U 105.202 0 e 0 0 0 154 4.438 5.103 1 U 21.313 0 e 0 0 0 155 0.911 5.096 1 U 52.945 0 e 0 0 0 156 0.911 4.458 1 U 1.298 0 e 0 0 0 157 1.891 4.417 1 U 9.067 0 e 0 0 0 158 2.067 4.412 1 U 1.762 0 e 0 0 0 159 1.871 4.359 1 U 3.114 0 e 0 0 0 160 2.146 4.358 1 U 17.770 0 e 0 0 0 161 1.832 4.292 1 U 14.777 0 e 0 0 0 162 4.184 4.290 1 U 304.600 0 e 0 0 0 163 2.165 4.286 1 U 21.005 0 e 0 0 0 164 1.793 4.206 1 U 20.168 0 e 0 0 0 165 0.720 4.201 1 U 0.966 0 e 0 0 0 166 0.892 4.200 1 U 20.710 0 e 0 0 0 167 0.657 4.199 1 U 19.021 0 e 0 0 0 168 1.107 4.044 1 U 2.406 0 e 0 0 0 169 1.969 3.934 1 U 28.514 0 e 0 0 0 170 1.793 3.934 1 U 35.472 0 e 0 0 0 171 2.087 3.924 1 U 2.491 0 e 0 0 0 172 0.657 3.804 1 U 21.005 0 e 0 0 0 173 0.657 3.769 1 U 13.088 0 e 0 0 0 174 1.871 3.646 1 U 10.062 0 e 0 0 0 175 2.174 3.632 1 U 1.972 0 e 0 0 0 176 1.832 3.625 1 U 15.101 0 e 0 0 0 177 3.165 3.623 1 U 274.022 0 e 0 0 0 178 1.950 3.621 1 U 36.247 0 e 0 0 0 179 3.517 3.620 1 U 488.425 0 e 0 0 0 180 1.793 3.619 1 U 66.841 0 e 0 0 0 181 1.871 3.606 1 U 12.517 0 e 0 0 0 182 3.106 3.588 1 U 33.805 0 e 0 0 0 183 1.969 3.540 1 U 10.749 0 e 0 0 0 184 3.439 3.538 1 U 184.470 0 e 0 0 0 185 2.176 3.533 1 U 1.470 0 e 0 0 0 186 1.931 3.533 1 U 4.560 0 e 0 0 0 187 1.688 3.533 1 U 11.226 0 e 0 0 0 188 1.871 3.524 1 U 25.118 0 e 0 0 0 189 1.956 3.509 1 U 7.148 0 e 0 0 0 190 3.263 3.426 1 U 9.195 0 e 0 0 0 191 2.734 3.191 1 U 568.351 0 e 0 0 0 192 1.779 3.182 1 U 82.876 0 e 0 0 0 193 2.140 3.179 1 U 2.931 0 e 0 0 0 194 1.866 3.176 1 U 2.337 0 e 0 0 0 195 2.734 3.170 1 U 567.016 0 e 0 0 0 196 1.186 3.154 1 U 2.353 0 e 0 0 0 197 2.518 3.091 1 U 211.034 0 e 0 0 0 198 1.421 3.084 1 U 24.033 0 e 0 0 0 199 1.597 3.066 1 U 16.266 0 e 0 0 0 200 1.636 3.064 1 U 14.525 0 e 0 0 0 201 2.734 3.060 1 U 1.683 0 e 0 0 0 202 2.518 3.058 1 U 328.390 0 e 0 0 0 203 1.401 3.054 1 U 10.420 0 e 0 0 0 204 2.616 3.040 1 U 17.487 0 e 0 0 0 205 1.538 2.893 1 U 21.417 0 e 0 0 0 206 1.597 2.891 1 U 6.865 0 e 0 0 0 207 2.636 2.890 1 U 162.007 0 e 0 0 0 208 2.636 2.863 1 U 269.628 0 e 0 0 0 209 1.793 2.754 1 U 2.613 0 e 0 0 0 210 1.793 2.724 1 U 4.225 0 e 0 0 0 211 0.724 2.356 1 U 3.689 0 e 0 0 0 212 0.721 2.282 1 U 1.431 0 e 0 0 0 213 1.891 2.223 1 U 96.135 0 e 0 0 0 214 2.067 2.218 1 U 172.581 0 e 0 0 0 215 1.798 2.217 1 U 96.088 0 e 0 0 0 216 1.715 2.214 1 U 78.180 0 e 0 0 0 217 0.911 2.213 1 U 26.556 0 e 0 0 0 218 1.617 2.211 1 U 4.871 0 e 0 0 0 219 1.793 2.160 1 U 114.848 0 e 0 0 0 220 1.969 2.157 1 U 120.966 0 e 0 0 0 221 1.802 2.106 1 U 33.628 0 e 0 0 0 222 1.891 2.066 1 U 334.025 0 e 0 0 0 223 0.728 1.889 1 U 14.182 0 e 0 0 0 224 1.421 1.844 1 U 98.360 0 e 0 0 0 225 1.663 1.830 1 U 419.282 0 e 0 0 0 226 0.722 1.806 1 U 131.205 0 e 0 0 0 227 0.656 1.798 1 U 83.502 0 e 0 0 0 228 0.900 1.792 1 U 78.721 0 e 0 0 0 229 0.912 1.736 1 U 50.216 0 e 0 0 0 230 0.717 1.736 1 U 15.277 0 e 0 0 0 231 1.273 1.709 1 U 78.359 0 e 0 0 0 232 1.519 1.694 1 U 339.663 0 e 0 0 0 233 1.428 1.604 1 U 513.570 0 e 0 0 0 234 1.273 1.594 1 U 56.398 0 e 0 0 0 235 0.657 0.903 1 U 131.429 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 . . 30851 1 stop_ save_