data_30849 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30849 _Entry.Title ; Omega ester peptide pre-fuscimiditide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-26 _Entry.Accession_date 2021-01-26 _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. . . 30849 2 H. Elashal H. E. . . 30849 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30849 'omega ester peptide' . 30849 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30849 spectral_peak_list 1 30849 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 136 30849 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 2021-01-26 update BMRB 'update entry citation' 30849 1 . . 2022-02-04 2021-01-26 original author 'original release' 30849 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LI2 'BMRB Entry Tracking System' 30849 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30849 _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. . . 30849 1 2 Joseph Koos J. D. . . 30849 1 3 'Wai Ling' Cheung-Lee W. L. . . 30849 1 4 Brian Choi B. . . . 30849 1 5 Li Cao L. . . . 30849 1 6 Michelle Richardson M. A. . . 30849 1 7 Heather White H. L. . . 30849 1 8 'A James' Link A. J. . . 30849 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30849 _Assembly.ID 1 _Assembly.Name 'Pre-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 . . . . . . 30849 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30849 _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 . 30849 1 2 . GLY . 30849 1 3 . THR . 30849 1 4 . MET . 30849 1 5 . ARG . 30849 1 6 . VAL . 30849 1 7 . THR . 30849 1 8 . TYR . 30849 1 9 . PRO . 30849 1 10 . ASP . 30849 1 11 . GLY . 30849 1 12 . GLN . 30849 1 13 . LYS . 30849 1 14 . PRO . 30849 1 15 . GLY . 30849 1 16 . GLN . 30849 1 17 . SER . 30849 1 18 . ASP . 30849 1 19 . VAL . 30849 1 20 . GLU . 30849 1 21 . LYS . 30849 1 22 . ASP . 30849 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 30849 1 . GLY 2 2 30849 1 . THR 3 3 30849 1 . MET 4 4 30849 1 . ARG 5 5 30849 1 . VAL 6 6 30849 1 . THR 7 7 30849 1 . TYR 8 8 30849 1 . PRO 9 9 30849 1 . ASP 10 10 30849 1 . GLY 11 11 30849 1 . GLN 12 12 30849 1 . LYS 13 13 30849 1 . PRO 14 14 30849 1 . GLY 15 15 30849 1 . GLN 16 16 30849 1 . SER 17 17 30849 1 . ASP 18 18 30849 1 . VAL 19 19 30849 1 . GLU 20 20 30849 1 . LYS 21 21 30849 1 . ASP 22 22 30849 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 30849 _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 (strain YX)' . . Bacteria . Thermobifida fusca YX . . . . . . . . . . Tfu_1807 . 30849 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 30849 _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) . . . . . . . . . 30849 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30849 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.7 mM pre-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 pre-fuscimiditide 'natural abundance' . . 1 $entity_1 . . 1.7 . . mM . . . . 30849 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 30849 _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 30849 1 pH 7 . pH 30849 1 pressure 1 . atm 30849 1 temperature 298 . K 30849 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30849 _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' . . 30849 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30849 1 'structure calculation' . 30849 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30849 _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' . . 30849 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30849 2 'peak picking' . 30849 2 processing . 30849 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 30849 _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 30849 _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 . . . 30849 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 30849 _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 . . . . . . . . . . . . . . . . . 30849 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30849 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30849 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 30849 _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 . . . . . 30849 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 30849 _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' . . . 30849 1 2 '2D 1H-1H NOESY' . . . 30849 1 3 '2D 1H-13C HSQC' . . . 30849 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 4.133 0 . 1 . . . . A 1 ALA HA . 30849 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.441 0 . 1 . . . . A 1 ALA HB1 . 30849 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.441 0 . 1 . . . . A 1 ALA HB2 . 30849 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.441 0 . 1 . . . . A 1 ALA HB3 . 30849 1 5 . 1 . 1 2 2 GLY H H 1 8.587 0 . 1 . . . . A 2 GLY H . 30849 1 6 . 1 . 1 2 2 GLY HA2 H 1 4.046 0 . 2 . . . . A 2 GLY HA2 . 30849 1 7 . 1 . 1 2 2 GLY HA3 H 1 4.017 0 . 2 . . . . A 2 GLY HA3 . 30849 1 8 . 1 . 1 3 3 THR H H 1 8.111 0 . 1 . . . . A 3 THR H . 30849 1 9 . 1 . 1 3 3 THR HB H 1 5.258 0 . 1 . . . . A 3 THR HB . 30849 1 10 . 1 . 1 3 3 THR HG21 H 1 1.103 0 . 1 . . . . A 3 THR HG21 . 30849 1 11 . 1 . 1 3 3 THR HG22 H 1 1.103 0 . 1 . . . . A 3 THR HG22 . 30849 1 12 . 1 . 1 3 3 THR HG23 H 1 1.103 0 . 1 . . . . A 3 THR HG23 . 30849 1 13 . 1 . 1 4 4 MET H H 1 8.566 0 . 1 . . . . A 4 MET H . 30849 1 14 . 1 . 1 4 4 MET HA H 1 4.838 0 . 1 . . . . A 4 MET HA . 30849 1 15 . 1 . 1 4 4 MET HB2 H 1 1.807 0 . 2 . . . . A 4 MET HB2 . 30849 1 16 . 1 . 1 4 4 MET HB3 H 1 1.748 0 . 2 . . . . A 4 MET HB3 . 30849 1 17 . 1 . 1 4 4 MET HG2 H 1 2.354 0 . 2 . . . . A 4 MET HG2 . 30849 1 18 . 1 . 1 4 4 MET HG3 H 1 2.286 0 . 2 . . . . A 4 MET HG3 . 30849 1 19 . 1 . 1 4 4 MET HE1 H 1 1.895 0 . 1 . . . . A 4 MET HE1 . 30849 1 20 . 1 . 1 4 4 MET HE2 H 1 1.895 0 . 1 . . . . A 4 MET HE2 . 30849 1 21 . 1 . 1 4 4 MET HE3 H 1 1.895 0 . 1 . . . . A 4 MET HE3 . 30849 1 22 . 1 . 1 5 5 ARG H H 1 8.91 0 . 1 . . . . A 5 ARG H . 30849 1 23 . 1 . 1 5 5 ARG HA H 1 4.603 0 . 1 . . . . A 5 ARG HA . 30849 1 24 . 1 . 1 5 5 ARG HB2 H 1 1.66 0 . 2 . . . . A 5 ARG HB2 . 30849 1 25 . 1 . 1 5 5 ARG HB3 H 1 1.621 0 . 2 . . . . A 5 ARG HB3 . 30849 1 26 . 1 . 1 5 5 ARG HG2 H 1 1.416 0 . 2 . . . . A 5 ARG HG2 . 30849 1 27 . 1 . 1 5 5 ARG HG3 H 1 1.416 0 . 2 . . . . A 5 ARG HG3 . 30849 1 28 . 1 . 1 5 5 ARG HD2 H 1 3.078 0 . 2 . . . . A 5 ARG HD2 . 30849 1 29 . 1 . 1 5 5 ARG HD3 H 1 3.078 0 . 2 . . . . A 5 ARG HD3 . 30849 1 30 . 1 . 1 5 5 ARG HE H 1 7.028 0 . 1 . . . . A 5 ARG HE . 30849 1 31 . 1 . 1 6 6 VAL H H 1 8.468 0 . 1 . . . . A 6 VAL H . 30849 1 32 . 1 . 1 6 6 VAL HA H 1 4.194 0 . 1 . . . . A 6 VAL HA . 30849 1 33 . 1 . 1 6 6 VAL HB H 1 1.787 0 . 1 . . . . A 6 VAL HB . 30849 1 34 . 1 . 1 6 6 VAL HG11 H 1 0.907 0 . 2 . . . . A 6 VAL HG11 . 30849 1 35 . 1 . 1 6 6 VAL HG12 H 1 0.907 0 . 2 . . . . A 6 VAL HG12 . 30849 1 36 . 1 . 1 6 6 VAL HG13 H 1 0.907 0 . 2 . . . . A 6 VAL HG13 . 30849 1 37 . 1 . 1 6 6 VAL HG21 H 1 0.653 0 . 2 . . . . A 6 VAL HG21 . 30849 1 38 . 1 . 1 6 6 VAL HG22 H 1 0.653 0 . 2 . . . . A 6 VAL HG22 . 30849 1 39 . 1 . 1 6 6 VAL HG23 H 1 0.653 0 . 2 . . . . A 6 VAL HG23 . 30849 1 40 . 1 . 1 7 7 THR H H 1 8.130 0 . 1 . . . . A 7 THR H . 30849 1 41 . 1 . 1 7 7 THR HA H 1 4.464 0 . 1 . . . . A 7 THR HA . 30849 1 42 . 1 . 1 7 7 THR HB H 1 5.111 0 . 1 . . . . A 7 THR HB . 30849 1 43 . 1 . 1 7 7 THR HG21 H 1 0.937 0 . 1 . . . . A 7 THR HG21 . 30849 1 44 . 1 . 1 7 7 THR HG22 H 1 0.937 0 . 1 . . . . A 7 THR HG22 . 30849 1 45 . 1 . 1 7 7 THR HG23 H 1 0.937 0 . 1 . . . . A 7 THR HG23 . 30849 1 46 . 1 . 1 8 8 TYR H H 1 8.604 0 . 1 . . . . A 8 TYR H . 30849 1 47 . 1 . 1 8 8 TYR HA H 1 4.867 0 . 1 . . . . A 8 TYR HA . 30849 1 48 . 1 . 1 8 8 TYR HB2 H 1 2.951 0 . 2 . . . . A 8 TYR HB2 . 30849 1 49 . 1 . 1 8 8 TYR HB3 H 1 2.618 0 . 2 . . . . A 8 TYR HB3 . 30849 1 50 . 1 . 1 8 8 TYR HD1 H 1 7.032 0 . 3 . . . . A 8 TYR HD1 . 30849 1 51 . 1 . 1 8 8 TYR HD2 H 1 7.032 0 . 3 . . . . A 8 TYR HD2 . 30849 1 52 . 1 . 1 8 8 TYR HE1 H 1 6.666 0 . 3 . . . . A 8 TYR HE1 . 30849 1 53 . 1 . 1 8 8 TYR HE2 H 1 6.666 0 . 3 . . . . A 8 TYR HE2 . 30849 1 54 . 1 . 1 9 9 PRO HA H 1 4.33 0 . 1 . . . . A 9 PRO HA . 30849 1 55 . 1 . 1 9 9 PRO HB2 H 1 2.159 0 . 2 . . . . A 9 PRO HB2 . 30849 1 56 . 1 . 1 9 9 PRO HB3 H 1 1.836 0 . 2 . . . . A 9 PRO HB3 . 30849 1 57 . 1 . 1 9 9 PRO HG2 H 1 1.797 0 . 2 . . . . A 9 PRO HG2 . 30849 1 58 . 1 . 1 9 9 PRO HG3 H 1 1.748 0 . 2 . . . . A 9 PRO HG3 . 30849 1 59 . 1 . 1 9 9 PRO HD2 H 1 3.586 0 . 2 . . . . A 9 PRO HD2 . 30849 1 60 . 1 . 1 9 9 PRO HD3 H 1 3.205 0 . 2 . . . . A 9 PRO HD3 . 30849 1 61 . 1 . 1 10 10 ASP H H 1 8.61 0 . 1 . . . . A 10 ASP H . 30849 1 62 . 1 . 1 10 10 ASP HA H 1 4.682 0 . 1 . . . . A 10 ASP HA . 30849 1 63 . 1 . 1 10 10 ASP HB2 H 1 2.814 0 . 2 . . . . A 10 ASP HB2 . 30849 1 64 . 1 . 1 10 10 ASP HB3 H 1 2.657 0 . 2 . . . . A 10 ASP HB3 . 30849 1 65 . 1 . 1 11 11 GLY H H 1 8.301 0 . 1 . . . . A 11 GLY H . 30849 1 66 . 1 . 1 11 11 GLY HA2 H 1 3.919 0 . 2 . . . . A 11 GLY HA2 . 30849 1 67 . 1 . 1 11 11 GLY HA3 H 1 3.772 0 . 2 . . . . A 11 GLY HA3 . 30849 1 68 . 1 . 1 12 12 GLN H H 1 8.172 0 . 1 . . . . A 12 GLN H . 30849 1 69 . 1 . 1 12 12 GLN HA H 1 4.124 0 . 1 . . . . A 12 GLN HA . 30849 1 70 . 1 . 1 12 12 GLN HB2 H 1 2.081 0 . 2 . . . . A 12 GLN HB2 . 30849 1 71 . 1 . 1 12 12 GLN HB3 H 1 1.836 0 . 2 . . . . A 12 GLN HB3 . 30849 1 72 . 1 . 1 12 12 GLN HG2 H 1 2.188 0 . 2 . . . . A 12 GLN HG2 . 30849 1 73 . 1 . 1 12 12 GLN HG3 H 1 2.081 0 . 2 . . . . A 12 GLN HG3 . 30849 1 74 . 1 . 1 13 13 LYS H H 1 7.75 0 . 1 . . . . A 13 LYS H . 30849 1 75 . 1 . 1 13 13 LYS HA H 1 4.525 0 . 1 . . . . A 13 LYS HA . 30849 1 76 . 1 . 1 13 13 LYS HB2 H 1 1.709 0 . 2 . . . . A 13 LYS HB2 . 30849 1 77 . 1 . 1 13 13 LYS HB3 H 1 1.582 0 . 2 . . . . A 13 LYS HB3 . 30849 1 78 . 1 . 1 13 13 LYS HG2 H 1 1.328 0 . 2 . . . . A 13 LYS HG2 . 30849 1 79 . 1 . 1 13 13 LYS HG3 H 1 1.328 0 . 2 . . . . A 13 LYS HG3 . 30849 1 80 . 1 . 1 13 13 LYS HD2 H 1 1.582 0 . 2 . . . . A 13 LYS HD2 . 30849 1 81 . 1 . 1 13 13 LYS HD3 H 1 1.582 0 . 2 . . . . A 13 LYS HD3 . 30849 1 82 . 1 . 1 13 13 LYS HE2 H 1 2.892 0 . 2 . . . . A 13 LYS HE2 . 30849 1 83 . 1 . 1 13 13 LYS HE3 H 1 2.892 0 . 2 . . . . A 13 LYS HE3 . 30849 1 84 . 1 . 1 14 14 PRO HA H 1 4.295 0 . 1 . . . . A 14 PRO HA . 30849 1 85 . 1 . 1 14 14 PRO HB2 H 1 2.19 0 . 2 . . . . A 14 PRO HB2 . 30849 1 86 . 1 . 1 14 14 PRO HB3 H 1 1.826 0 . 2 . . . . A 14 PRO HB3 . 30849 1 87 . 1 . 1 14 14 PRO HG2 H 1 1.973 0 . 2 . . . . A 14 PRO HG2 . 30849 1 88 . 1 . 1 14 14 PRO HG3 H 1 1.905 0 . 2 . . . . A 14 PRO HG3 . 30849 1 89 . 1 . 1 14 14 PRO HD2 H 1 3.682 0 . 2 . . . . A 14 PRO HD2 . 30849 1 90 . 1 . 1 14 14 PRO HD3 H 1 3.537 0 . 2 . . . . A 14 PRO HD3 . 30849 1 91 . 1 . 1 15 15 GLY H H 1 8.50 0 . 1 . . . . A 15 GLY H . 30849 1 92 . 1 . 1 15 15 GLY HA2 H 1 4.002 0 . 2 . . . . A 15 GLY HA2 . 30849 1 93 . 1 . 1 15 15 GLY HA3 H 1 3.814 0 . 2 . . . . A 15 GLY HA3 . 30849 1 94 . 1 . 1 16 16 GLN H H 1 7.894 0 . 1 . . . . A 16 GLN H . 30849 1 95 . 1 . 1 16 16 GLN HA H 1 4.457 0 . 1 . . . . A 16 GLN HA . 30849 1 96 . 1 . 1 16 16 GLN HB2 H 1 2.081 0 . 2 . . . . A 16 GLN HB2 . 30849 1 97 . 1 . 1 16 16 GLN HB3 H 1 1.905 0 . 2 . . . . A 16 GLN HB3 . 30849 1 98 . 1 . 1 16 16 GLN HG2 H 1 2.257 0 . 2 . . . . A 16 GLN HG2 . 30849 1 99 . 1 . 1 16 16 GLN HG3 H 1 2.257 0 . 2 . . . . A 16 GLN HG3 . 30849 1 100 . 1 . 1 17 17 SER H H 1 8.294 0 . 1 . . . . A 17 SER H . 30849 1 101 . 1 . 1 17 17 SER HA H 1 4.642 0 . 1 . . . . A 17 SER HA . 30849 1 102 . 1 . 1 17 17 SER HB2 H 1 3.831 0 . 2 . . . . A 17 SER HB2 . 30849 1 103 . 1 . 1 17 17 SER HB3 H 1 3.772 0 . 2 . . . . A 17 SER HB3 . 30849 1 104 . 1 . 1 18 18 ASP H H 1 8.665 0 . 1 . . . . A 18 ASP H . 30849 1 105 . 1 . 1 18 18 ASP HA H 1 4.897 0 . 1 . . . . A 18 ASP HA . 30849 1 106 . 1 . 1 18 18 ASP HB2 H 1 3.194 0 . 2 . . . . A 18 ASP HB2 . 30849 1 107 . 1 . 1 18 18 ASP HB3 H 1 2.745 0 . 2 . . . . A 18 ASP HB3 . 30849 1 108 . 1 . 1 19 19 VAL H H 1 8.359 0 . 1 . . . . A 19 VAL H . 30849 1 109 . 1 . 1 19 19 VAL HA H 1 4.897 0 . 1 . . . . A 19 VAL HA . 30849 1 110 . 1 . 1 19 19 VAL HB H 1 1.817 0 . 1 . . . . A 19 VAL HB . 30849 1 111 . 1 . 1 19 19 VAL HG11 H 1 0.741 0 . 2 . . . . A 19 VAL HG11 . 30849 1 112 . 1 . 1 19 19 VAL HG12 H 1 0.741 0 . 2 . . . . A 19 VAL HG12 . 30849 1 113 . 1 . 1 19 19 VAL HG13 H 1 0.741 0 . 2 . . . . A 19 VAL HG13 . 30849 1 114 . 1 . 1 19 19 VAL HG21 H 1 0.741 0 . 2 . . . . A 19 VAL HG21 . 30849 1 115 . 1 . 1 19 19 VAL HG22 H 1 0.741 0 . 2 . . . . A 19 VAL HG22 . 30849 1 116 . 1 . 1 19 19 VAL HG23 H 1 0.741 0 . 2 . . . . A 19 VAL HG23 . 30849 1 117 . 1 . 1 20 20 GLU H H 1 8.881 0 . 1 . . . . A 20 GLU H . 30849 1 118 . 1 . 1 20 20 GLU HA H 1 4.623 0 . 1 . . . . A 20 GLU HA . 30849 1 119 . 1 . 1 20 20 GLU HB2 H 1 1.807 0 . 2 . . . . A 20 GLU HB2 . 30849 1 120 . 1 . 1 20 20 GLU HB3 H 1 1.729 0 . 2 . . . . A 20 GLU HB3 . 30849 1 121 . 1 . 1 20 20 GLU HG2 H 1 2.191 0 . 2 . . . . A 20 GLU HG2 . 30849 1 122 . 1 . 1 20 20 GLU HG3 H 1 2.191 0 . 2 . . . . A 20 GLU HG3 . 30849 1 123 . 1 . 1 21 21 LYS H H 1 8.502 0 . 1 . . . . A 21 LYS H . 30849 1 124 . 1 . 1 21 21 LYS HA H 1 4.674 0 . 1 . . . . A 21 LYS HA . 30849 1 125 . 1 . 1 21 21 LYS HB2 H 1 1.875 0 . 2 . . . . A 21 LYS HB2 . 30849 1 126 . 1 . 1 21 21 LYS HB3 H 1 1.68 0 . 2 . . . . A 21 LYS HB3 . 30849 1 127 . 1 . 1 21 21 LYS HG2 H 1 1.445 0 . 2 . . . . A 21 LYS HG2 . 30849 1 128 . 1 . 1 21 21 LYS HG3 H 1 1.445 0 . 2 . . . . A 21 LYS HG3 . 30849 1 129 . 1 . 1 21 21 LYS HD2 H 1 1.622 0 . 2 . . . . A 21 LYS HD2 . 30849 1 130 . 1 . 1 21 21 LYS HD3 H 1 1.622 0 . 2 . . . . A 21 LYS HD3 . 30849 1 131 . 1 . 1 21 21 LYS HE2 H 1 2.915 0 . 2 . . . . A 21 LYS HE2 . 30849 1 132 . 1 . 1 21 21 LYS HE3 H 1 2.915 0 . 2 . . . . A 21 LYS HE3 . 30849 1 133 . 1 . 1 22 22 ASP H H 1 8.077 0 . 1 . . . . A 22 ASP H . 30849 1 134 . 1 . 1 22 22 ASP HA H 1 4.328 0 . 1 . . . . A 22 ASP HA . 30849 1 135 . 1 . 1 22 22 ASP HB2 H 1 3.041 0 . 2 . . . . A 22 ASP HB2 . 30849 1 136 . 1 . 1 22 22 ASP HB3 H 1 2.477 0 . 2 . . . . A 22 ASP HB3 . 30849 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 30849 _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 4.946 8.953 1 U 1.280 0 e 0 0 0 2 1.425 8.913 1 U 2.427 0 e 0 0 0 3 4.838 8.912 1 U 61.855 0 e 0 0 0 4 4.607 8.912 1 U 9.943 0 e 0 0 0 5 1.621 8.912 1 U 6.327 0 e 0 0 0 6 1.660 8.911 1 U 7.926 0 e 0 0 0 7 1.748 8.908 1 U 2.086 0 e 0 0 0 8 1.807 8.907 1 U 2.274 0 e 0 0 0 9 4.682 8.906 1 U 0.823 0 e 0 0 0 10 0.741 8.904 1 U 0.754 0 e 0 0 0 11 1.807 8.881 1 U 10.500 0 e 0 0 0 12 1.729 8.881 1 U 5.588 0 e 0 0 0 13 0.937 8.881 1 U 5.167 0 e 0 0 0 14 0.741 8.881 1 U 5.984 0 e 0 0 0 15 4.887 8.880 1 U 55.200 0 e 0 0 0 16 2.188 8.880 1 U 5.492 0 e 0 0 0 17 4.623 8.879 1 U 8.395 0 e 0 0 0 18 4.193 8.879 1 U 0.189 0 e 0 0 0 19 4.564 8.701 1 U 4.159 0 e 0 0 0 20 8.133 8.666 1 U 12.624 0 e 0 0 0 21 4.652 8.666 1 U 39.567 0 e 0 0 0 22 3.831 8.666 1 U 13.145 0 e 0 0 0 23 3.782 8.666 1 U 3.179 0 e 0 0 0 24 3.205 8.666 1 U 2.139 0 e 0 0 0 25 2.745 8.666 1 U 1.489 0 e 0 0 0 26 4.897 8.665 1 U 6.790 0 e 0 0 0 27 0.653 8.664 1 U 0.619 0 e 0 0 0 28 4.251 8.619 1 U 0.000 0 e 0 0 0 29 1.836 8.611 1 U 2.039 0 e 0 0 0 30 8.299 8.609 1 U 4.060 0 e 0 0 0 31 4.329 8.608 1 U 25.193 0 e 0 0 0 32 4.679 8.607 1 U 8.841 0 e 0 0 0 33 2.811 8.607 1 U 4.077 0 e 0 0 0 34 2.652 8.607 1 U 7.706 0 e 0 0 0 35 1.787 8.607 1 U 2.461 0 e 0 0 0 36 7.038 8.605 1 U 2.510 0 e 0 0 0 37 5.112 8.605 1 U 11.526 0 e 0 0 0 38 3.596 8.605 1 U 1.559 0 e 0 0 0 39 2.618 8.605 1 U 14.164 0 e 0 0 0 40 4.466 8.604 1 U 54.713 0 e 0 0 0 41 4.866 8.603 1 U 9.290 0 e 0 0 0 42 3.205 8.603 1 U 0.190 0 e 0 0 0 43 2.951 8.603 1 U 2.379 0 e 0 0 0 44 0.937 8.602 1 U 1.349 0 e 0 0 0 45 4.144 8.588 1 U 12.567 0 e 0 0 0 46 4.065 8.588 1 U 8.611 0 e 0 0 0 47 4.007 8.588 1 U 11.888 0 e 0 0 0 48 1.445 8.588 1 U 4.423 0 e 0 0 0 49 8.114 8.587 1 U 7.718 0 e 0 0 0 50 1.807 8.569 1 U 7.213 0 e 0 0 0 51 5.258 8.567 1 U 20.863 0 e 0 0 0 52 4.858 8.567 1 U 61.662 0 e 0 0 0 53 1.103 8.567 1 U 2.066 0 e 0 0 0 54 1.748 8.565 1 U 2.218 0 e 0 0 0 55 4.633 8.560 1 U 2.891 0 e 0 0 0 56 8.074 8.512 1 U 1.965 0 e 0 0 0 57 4.674 8.503 1 U 10.869 0 e 0 0 0 58 1.680 8.503 1 U 26.967 0 e 0 0 0 59 7.898 8.502 1 U 6.788 0 e 0 0 0 60 4.633 8.502 1 U 53.739 0 e 0 0 0 61 1.875 8.502 1 U 9.530 0 e 0 0 0 62 1.729 8.502 1 U 6.035 0 e 0 0 0 63 1.445 8.502 1 U 9.788 0 e 0 0 0 64 2.188 8.501 1 U 5.638 0 e 0 0 0 65 4.300 8.500 1 U 30.048 0 e 0 0 0 66 4.002 8.500 1 U 6.441 0 e 0 0 0 67 3.814 8.500 1 U 13.224 0 e 0 0 0 68 8.338 8.499 1 U 2.488 0 e 0 0 0 69 1.817 8.499 1 U 7.771 0 e 0 0 0 70 4.193 8.470 1 U 5.424 0 e 0 0 0 71 1.664 8.470 1 U 1.519 0 e 0 0 0 72 4.603 8.469 1 U 71.049 0 e 0 0 0 73 0.653 8.469 1 U 2.713 0 e 0 0 0 74 1.799 8.468 1 U 32.019 0 e 0 0 0 75 1.621 8.468 1 U 1.818 0 e 0 0 0 76 0.908 8.468 1 U 13.952 0 e 0 0 0 77 1.425 8.467 1 U 1.653 0 e 0 0 0 78 4.408 8.417 1 U 4.921 0 e 0 0 0 79 4.897 8.360 1 U 38.155 0 e 0 0 0 80 3.195 8.359 1 U 36.044 0 e 0 0 0 81 2.755 8.359 1 U 7.830 0 e 0 0 0 82 1.817 8.359 1 U 5.918 0 e 0 0 0 83 0.741 8.359 1 U 6.836 0 e 0 0 0 84 4.682 8.302 1 U 13.073 0 e 0 0 0 85 3.919 8.302 1 U 12.494 0 e 0 0 0 86 3.772 8.301 1 U 24.360 0 e 0 0 0 87 8.174 8.300 1 U 12.101 0 e 0 0 0 88 7.889 8.300 1 U 4.080 0 e 0 0 0 89 2.657 8.300 1 U 0.230 0 e 0 0 0 90 4.655 8.296 1 U 7.776 0 e 0 0 0 91 3.831 8.296 1 U 3.682 0 e 0 0 0 92 2.081 8.296 1 U 1.696 0 e 0 0 0 93 4.457 8.295 1 U 38.453 0 e 0 0 0 94 1.914 8.295 1 U 0.669 0 e 0 0 0 95 4.124 8.176 1 U 6.452 0 e 0 0 0 96 7.752 8.174 1 U 8.304 0 e 0 0 0 97 3.762 8.174 1 U 9.672 0 e 0 0 0 98 3.919 8.173 1 U 11.964 0 e 0 0 0 99 2.188 8.172 1 U 0.966 0 e 0 0 0 100 2.081 8.172 1 U 1.207 0 e 0 0 0 101 1.836 8.172 1 U 12.359 0 e 0 0 0 102 2.159 8.170 1 U 0.668 0 e 0 0 0 103 0.937 8.132 1 U 8.896 0 e 0 0 0 104 4.459 8.131 1 U 6.027 0 e 0 0 0 105 0.653 8.130 1 U 10.007 0 e 0 0 0 106 4.193 8.129 1 U 66.030 0 e 0 0 0 107 4.887 8.124 1 U 12.268 0 e 0 0 0 108 4.056 8.115 1 U 10.182 0 e 0 0 0 109 4.007 8.115 1 U 16.607 0 e 0 0 0 110 1.103 8.115 1 U 9.263 0 e 0 0 0 111 4.859 8.108 1 U 3.769 0 e 0 0 0 112 1.680 8.079 1 U 0.549 0 e 0 0 0 113 4.329 8.077 1 U 6.020 0 e 0 0 0 114 2.477 8.076 1 U 0.346 0 e 0 0 0 115 4.682 8.074 1 U 38.301 0 e 0 0 0 116 1.885 8.072 1 U 7.041 0 e 0 0 0 117 4.828 8.071 1 U 2.289 0 e 0 0 0 118 4.300 7.896 1 U 0.000 0 e 0 0 0 119 4.007 7.896 1 U 6.227 0 e 0 0 0 120 3.821 7.896 1 U 5.182 0 e 0 0 0 121 2.237 7.896 1 U 0.457 0 e 0 0 0 122 2.081 7.896 1 U 3.954 0 e 0 0 0 123 1.905 7.895 1 U 12.096 0 e 0 0 0 124 4.457 7.893 1 U 4.824 0 e 0 0 0 125 1.328 7.752 1 U 1.282 0 e 0 0 0 126 4.525 7.750 1 U 5.852 0 e 0 0 0 127 4.114 7.750 1 U 8.952 0 e 0 0 0 128 2.081 7.750 1 U 3.227 0 e 0 0 0 129 1.709 7.750 1 U 2.347 0 e 0 0 0 130 1.582 7.750 1 U 11.798 0 e 0 0 0 131 1.836 7.749 1 U 0.956 0 e 0 0 0 132 6.862 7.550 1 U 10.555 0 e 0 0 0 133 6.784 7.462 1 U 226.645 0 e 0 0 0 134 4.701 7.441 1 U 550.529 0 e 0 0 0 135 6.725 7.431 1 U 24.525 0 e 0 0 0 136 6.637 7.358 1 U 169.430 0 e 0 0 0 137 4.701 7.064 1 U 14.672 0 e 0 0 0 138 6.666 7.037 1 U 61.192 0 e 0 0 0 139 0.663 7.036 1 U 0.846 0 e 0 0 0 140 2.618 7.034 1 U 20.951 0 e 0 0 0 141 4.867 7.033 1 U 9.277 0 e 0 0 0 142 2.951 7.033 1 U 14.682 0 e 0 0 0 143 3.078 7.028 1 U 9.364 0 e 0 0 0 144 1.425 7.027 1 U 0.796 0 e 0 0 0 145 4.359 7.023 1 U 0.838 0 e 0 0 0 146 5.542 7.022 1 U 0.150 0 e 0 0 0 147 5.161 7.022 1 U 0.414 0 e 0 0 0 148 4.965 7.022 1 U 0.256 0 e 0 0 0 149 4.652 7.022 1 U 0.896 0 e 0 0 0 150 5.767 7.021 1 U 1.029 0 e 0 0 0 151 4.809 7.021 1 U 0.281 0 e 0 0 0 152 6.676 7.004 1 U 2.974 0 e 0 0 0 153 4.701 6.999 1 U 15.444 0 e 0 0 0 154 2.560 6.998 1 U 0.994 0 e 0 0 0 155 6.627 6.975 1 U 1.841 0 e 0 0 0 156 4.701 6.934 1 U 15.119 0 e 0 0 0 157 4.701 6.781 1 U 5.938 0 e 0 0 0 158 3.782 6.669 1 U 0.634 0 e 0 0 0 159 0.653 6.664 1 U 5.877 0 e 0 0 0 160 1.797 6.662 1 U 0.638 0 e 0 0 0 161 4.701 6.631 1 U 9.153 0 e 0 0 0 162 1.106 5.271 1 U 25.322 0 e 0 0 0 163 1.103 5.238 1 U 4.085 0 e 0 0 0 164 0.937 5.119 1 U 18.840 0 e 0 0 0 165 2.127 4.349 1 U 4.021 0 e 0 0 0 166 2.906 4.335 1 U 5.856 0 e 0 0 0 167 1.807 4.329 1 U 2.516 0 e 0 0 0 168 3.041 4.328 1 U 9.403 0 e 0 0 0 169 2.476 4.328 1 U 13.921 0 e 0 0 0 170 1.865 4.328 1 U 3.069 0 e 0 0 0 171 2.169 4.326 1 U 2.808 0 e 0 0 0 172 1.748 4.323 1 U 0.544 0 e 0 0 0 173 1.826 4.295 1 U 4.654 0 e 0 0 0 174 2.188 4.280 1 U 5.084 0 e 0 0 0 175 0.907 4.193 1 U 9.289 0 e 0 0 0 176 0.653 4.192 1 U 7.542 0 e 0 0 0 177 1.797 4.184 1 U 8.394 0 e 0 0 0 178 1.455 4.150 1 U 15.333 0 e 0 0 0 179 2.081 4.117 1 U 7.509 0 e 0 0 0 180 1.841 4.114 1 U 12.738 0 e 0 0 0 181 3.821 3.998 1 U 161.650 0 e 0 0 0 182 0.653 3.829 1 U 7.308 0 e 0 0 0 183 0.653 3.783 1 U 5.397 0 e 0 0 0 184 1.905 3.685 1 U 12.951 0 e 0 0 0 185 1.973 3.682 1 U 1.277 0 e 0 0 0 186 1.826 3.680 1 U 3.530 0 e 0 0 0 187 3.313 3.649 1 U 7.223 0 e 0 0 0 188 1.748 3.614 1 U 0.544 0 e 0 0 0 189 3.205 3.594 1 U 109.933 0 e 0 0 0 190 1.801 3.592 1 U 21.216 0 e 0 0 0 191 1.748 3.572 1 U 2.131 0 e 0 0 0 192 1.817 3.534 1 U 5.972 0 e 0 0 0 193 1.973 3.533 1 U 10.661 0 e 0 0 0 194 1.716 3.533 1 U 2.647 0 e 0 0 0 195 3.234 3.377 1 U 12.182 0 e 0 0 0 196 1.748 3.210 1 U 13.654 0 e 0 0 0 197 1.797 3.206 1 U 12.370 0 e 0 0 0 198 2.756 3.194 1 U 195.861 0 e 0 0 0 199 1.426 3.094 1 U 12.081 0 e 0 0 0 200 1.673 3.084 1 U 4.133 0 e 0 0 0 201 1.817 3.077 1 U 0.329 0 e 0 0 0 202 1.615 3.077 1 U 3.091 0 e 0 0 0 203 2.482 3.061 1 U 173.737 0 e 0 0 0 204 1.414 3.060 1 U 2.158 0 e 0 0 0 205 2.618 2.957 1 U 151.639 0 e 0 0 0 206 1.631 2.896 1 U 11.382 0 e 0 0 0 207 1.817 2.357 1 U 3.243 0 e 0 0 0 208 1.774 2.357 1 U 1.995 0 e 0 0 0 209 1.758 2.288 1 U 7.487 0 e 0 0 0 210 1.817 2.287 1 U 31.304 0 e 0 0 0 211 1.890 2.282 1 U 14.410 0 e 0 0 0 212 2.090 2.251 1 U 53.787 0 e 0 0 0 213 1.908 2.236 1 U 21.962 0 e 0 0 0 214 1.897 2.196 1 U 6.710 0 e 0 0 0 215 1.822 2.196 1 U 160.091 0 e 0 0 0 216 1.738 2.193 1 U 40.560 0 e 0 0 0 217 0.937 2.190 1 U 13.264 0 e 0 0 0 218 2.090 2.185 1 U 154.491 0 e 0 0 0 219 1.977 2.181 1 U 20.614 0 e 0 0 0 220 1.836 2.076 1 U 65.709 0 e 0 0 0 221 1.914 2.074 1 U 124.788 0 e 0 0 0 222 1.905 1.966 1 U 334.993 0 e 0 0 0 223 1.826 1.964 1 U 86.286 0 e 0 0 0 224 0.741 1.902 1 U 4.129 0 e 0 0 0 225 1.622 1.897 1 U 5.728 0 e 0 0 0 226 1.451 1.897 1 U 29.087 0 e 0 0 0 227 1.680 1.876 1 U 149.938 0 e 0 0 0 228 0.741 1.814 1 U 58.218 0 e 0 0 0 229 0.653 1.798 1 U 32.842 0 e 0 0 0 230 0.909 1.785 1 U 20.791 0 e 0 0 0 231 0.937 1.738 1 U 10.486 0 e 0 0 0 232 1.337 1.721 1 U 24.927 0 e 0 0 0 233 1.455 1.682 1 U 3.269 0 e 0 0 0 234 1.425 1.614 1 U 246.904 0 e 0 0 0 235 1.337 1.592 1 U 18.146 0 e 0 0 0 236 1.030 1.460 1 U 9.869 0 e 0 0 0 237 1.113 1.207 1 U 38.160 0 e 0 0 0 238 0.663 1.114 1 U 9.752 0 e 0 0 0 239 0.946 1.097 1 U 20.457 0 e 0 0 0 240 0.741 0.937 1 U 8.023 0 e 0 0 0 241 0.653 0.909 1 U 48.505 0 e 0 0 0 242 0.741 0.904 1 U 16.450 0 e 0 0 0 243 0.663 0.819 1 U 10.960 0 e 0 0 0 244 0.320 0.754 1 U 16.460 0 e 0 0 0 245 0.115 0.754 1 U 8.760 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 . . 30849 1 stop_ save_