data_30440 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30440 _Entry.Title ; TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R3) derived from a Pyrobaculum aerophilum ribosomal protein (L39e) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-21 _Entry.Accession_date 2018-03-21 _Entry.Last_release_date 2018-03-27 _Entry.Original_release_date 2018-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30440 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Cardoso M. H. . . 30440 2 L. Chan L. Y. . . 30440 3 E. Candido E. S. . . 30440 4 D. Craik D. J. . . 30440 5 O. Franco O. L. . . 30440 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30440 Antibiotics . 30440 'Antimicrobial Peptide' . 30440 'Bacterial Resistance' . 30440 'Cationic Peptide' . 30440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30440 spectral_peak_list 1 30440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 30440 '15N chemical shifts' 17 30440 '1H chemical shifts' 158 30440 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 1 . . 2019-09-17 . original BMRB . 30440 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CSZ . 30440 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30440 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Decoding the function and structure of three peptides derived from a Pyrobaculum aerophilum ribosomal protein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 M. Cardoso M. H. . . 30440 1 2 L. Chan L. Y. . . 30440 1 3 E. Candido E. S. . . 30440 1 4 K. Oshiro K. G.N. . . 30440 1 5 M. Torres M. T. . . 30440 1 6 C. 'de la Fuente-Nunez' C. . . . 30440 1 7 M. Felicio M. R. . . 30440 1 8 S. Ribeiro S. M. . . 30440 1 9 W. Porto W. F. . . 30440 1 10 N. Santos N. C. . . 30440 1 11 T. Lu T. . . . 30440 1 12 D. Craik D. J. . . 30440 1 13 O. Franco O. L. . . 30440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30440 _Assembly.ID 1 _Assembly.Name PaDBS1R3 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30440 _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 ; PMAKLLPRIKKKILAAAFK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 1-18' _Entity.Mutation 'synthetic construct' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2143.807 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '50S ribosomal protein L39e' na 30440 1 stop_ 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 . PRO . 30440 1 2 . MET . 30440 1 3 . ALA . 30440 1 4 . LYS . 30440 1 5 . LEU . 30440 1 6 . LEU . 30440 1 7 . PRO . 30440 1 8 . ARG . 30440 1 9 . ILE . 30440 1 10 . LYS . 30440 1 11 . LYS . 30440 1 12 . LYS . 30440 1 13 . ILE . 30440 1 14 . LEU . 30440 1 15 . ALA . 30440 1 16 . ALA . 30440 1 17 . ALA . 30440 1 18 . PHE . 30440 1 19 . LYS . 30440 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 . PRO 1 1 30440 1 . MET 2 2 30440 1 . ALA 3 3 30440 1 . LYS 4 4 30440 1 . LEU 5 5 30440 1 . LEU 6 6 30440 1 . PRO 7 7 30440 1 . ARG 8 8 30440 1 . ILE 9 9 30440 1 . LYS 10 10 30440 1 . LYS 11 11 30440 1 . LYS 12 12 30440 1 . ILE 13 13 30440 1 . LEU 14 14 30440 1 . ALA 15 15 30440 1 . ALA 16 16 30440 1 . ALA 17 17 30440 1 . PHE 18 18 30440 1 . LYS 19 19 30440 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 30440 _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 . 178306 organism . 'Pyrobaculum aerophilum' 'Pyrobaculum aerophilum' . . Archaea . Pyrobaculum aerophilum . . . . . . . . . . . . . 30440 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 30440 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30440 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30440 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM na PaDBS1R3, 30 % na TFE, 60 % na H2O, 10 % na D2O, 10 % na DSS, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 PaDBS1R3 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30440 1 2 TFE 'natural abundance' . . . . . . 30 . . % . . . . 30440 1 3 H2O 'natural abundance' . . . . . . 60 . . % . . . . 30440 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30440 1 5 DSS 'natural abundance' . . . . . . 10 . . % . . . . 30440 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 30440 _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 pH 4.3 . pH 30440 1 pressure 1 . atm 30440 1 temperature 298 . K 30440 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30440 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30440 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30440 1 . 'peak picking' 30440 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30440 _Software.ID 2 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30440 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 30440 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30440 _Software.ID 3 _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' . . 30440 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift calculation' 30440 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30440 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30440 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30440 4 . 'structure calculation' 30440 4 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 30440 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30440 _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 . 600 . . . 30440 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 30440 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30440 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30440 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30440 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30440 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 30440 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30440 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30440 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30440 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 30440 _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' . . . 30440 1 2 '2D 1H-1H NOESY' . . . 30440 1 3 '2D 1H-15N HSQC' . . . 30440 1 4 '2D 1H-13C HSQC' . . . 30440 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PRO HA H 1 4.382 0.002 . . . . . . A 1 PRO HA . 30440 1 2 . 1 1 1 1 PRO HB2 H 1 2.459 0.005 . . . . . . A 1 PRO HB2 . 30440 1 3 . 1 1 1 1 PRO HB3 H 1 1.980 0.000 . . . . . . A 1 PRO HB3 . 30440 1 4 . 1 1 1 1 PRO HG2 H 1 2.052 0.000 . . . . . . A 1 PRO HG2 . 30440 1 5 . 1 1 1 1 PRO HG3 H 1 2.011 0.001 . . . . . . A 1 PRO HG3 . 30440 1 6 . 1 1 1 1 PRO HD2 H 1 3.398 0.001 . . . . . . A 1 PRO HD2 . 30440 1 7 . 1 1 1 1 PRO HD3 H 1 3.381 0.001 . . . . . . A 1 PRO HD3 . 30440 1 8 . 1 1 1 1 PRO CA C 13 62.293 0.000 . . . . . . A 1 PRO CA . 30440 1 9 . 1 1 1 1 PRO CB C 13 32.463 0.000 . . . . . . A 1 PRO CB . 30440 1 10 . 1 1 2 2 MET H H 1 8.645 0.002 . . . . . . A 2 MET H . 30440 1 11 . 1 1 2 2 MET HA H 1 4.454 0.002 . . . . . . A 2 MET HA . 30440 1 12 . 1 1 2 2 MET HB2 H 1 2.079 0.000 . . . . . . A 2 MET HB2 . 30440 1 13 . 1 1 2 2 MET HB3 H 1 2.015 0.002 . . . . . . A 2 MET HB3 . 30440 1 14 . 1 1 2 2 MET HG2 H 1 2.595 0.001 . . . . . . A 2 MET HG2 . 30440 1 15 . 1 1 2 2 MET HG3 H 1 2.555 0.002 . . . . . . A 2 MET HG3 . 30440 1 16 . 1 1 2 2 MET HE1 H 1 2.050 0.004 . . . . . . A 2 MET HE1 . 30440 1 17 . 1 1 2 2 MET HE2 H 1 2.050 0.004 . . . . . . A 2 MET HE2 . 30440 1 18 . 1 1 2 2 MET HE3 H 1 2.050 0.004 . . . . . . A 2 MET HE3 . 30440 1 19 . 1 1 2 2 MET CA C 13 56.224 0.000 . . . . . . A 2 MET CA . 30440 1 20 . 1 1 2 2 MET CB C 13 32.640 0.054 . . . . . . A 2 MET CB . 30440 1 21 . 1 1 2 2 MET CG C 13 31.922 0.005 . . . . . . A 2 MET CG . 30440 1 22 . 1 1 2 2 MET CE C 13 16.487 0.000 . . . . . . A 2 MET CE . 30440 1 23 . 1 1 2 2 MET N N 15 120.280 0.000 . . . . . . A 2 MET N . 30440 1 24 . 1 1 3 3 ALA H H 1 8.253 0.003 . . . . . . A 3 ALA H . 30440 1 25 . 1 1 3 3 ALA HA H 1 4.162 0.002 . . . . . . A 3 ALA HA . 30440 1 26 . 1 1 3 3 ALA HB1 H 1 1.390 0.002 . . . . . . A 3 ALA HB1 . 30440 1 27 . 1 1 3 3 ALA HB2 H 1 1.390 0.002 . . . . . . A 3 ALA HB2 . 30440 1 28 . 1 1 3 3 ALA HB3 H 1 1.390 0.002 . . . . . . A 3 ALA HB3 . 30440 1 29 . 1 1 3 3 ALA CA C 13 53.859 0.000 . . . . . . A 3 ALA CA . 30440 1 30 . 1 1 3 3 ALA CB C 13 18.628 0.000 . . . . . . A 3 ALA CB . 30440 1 31 . 1 1 3 3 ALA N N 15 124.396 0.000 . . . . . . A 3 ALA N . 30440 1 32 . 1 1 4 4 LYS H H 1 7.907 0.001 . . . . . . A 4 LYS H . 30440 1 33 . 1 1 4 4 LYS HA H 1 4.195 0.002 . . . . . . A 4 LYS HA . 30440 1 34 . 1 1 4 4 LYS HB2 H 1 1.838 0.010 . . . . . . A 4 LYS HB2 . 30440 1 35 . 1 1 4 4 LYS HB3 H 1 1.750 0.005 . . . . . . A 4 LYS HB3 . 30440 1 36 . 1 1 4 4 LYS HG2 H 1 1.435 0.001 . . . . . . A 4 LYS HG2 . 30440 1 37 . 1 1 4 4 LYS HG3 H 1 1.397 0.001 . . . . . . A 4 LYS HG3 . 30440 1 38 . 1 1 4 4 LYS HD2 H 1 1.695 0.001 . . . . . . A 4 LYS HD2 . 30440 1 39 . 1 1 4 4 LYS HD3 H 1 1.665 0.000 . . . . . . A 4 LYS HD3 . 30440 1 40 . 1 1 4 4 LYS HE2 H 1 2.968 0.001 . . . . . . A 4 LYS HE2 . 30440 1 41 . 1 1 4 4 LYS HE3 H 1 2.944 0.001 . . . . . . A 4 LYS HE3 . 30440 1 42 . 1 1 4 4 LYS CA C 13 57.153 0.000 . . . . . . A 4 LYS CA . 30440 1 43 . 1 1 4 4 LYS CB C 13 32.679 0.024 . . . . . . A 4 LYS CB . 30440 1 44 . 1 1 4 4 LYS CG C 13 25.205 0.008 . . . . . . A 4 LYS CG . 30440 1 45 . 1 1 4 4 LYS CD C 13 29.080 0.000 . . . . . . A 4 LYS CD . 30440 1 46 . 1 1 4 4 LYS CE C 13 42.170 0.000 . . . . . . A 4 LYS CE . 30440 1 47 . 1 1 4 4 LYS N N 15 116.497 0.000 . . . . . . A 4 LYS N . 30440 1 48 . 1 1 5 5 LEU H H 1 7.705 0.001 . . . . . . A 5 LEU H . 30440 1 49 . 1 1 5 5 LEU HA H 1 4.343 0.004 . . . . . . A 5 LEU HA . 30440 1 50 . 1 1 5 5 LEU HB2 H 1 1.646 0.000 . . . . . . A 5 LEU HB2 . 30440 1 51 . 1 1 5 5 LEU HB3 H 1 1.635 0.001 . . . . . . A 5 LEU HB3 . 30440 1 52 . 1 1 5 5 LEU HG H 1 1.617 0.000 . . . . . . A 5 LEU HG . 30440 1 53 . 1 1 5 5 LEU HD11 H 1 0.904 0.001 . . . . . . A 5 LEU HD11 . 30440 1 54 . 1 1 5 5 LEU HD12 H 1 0.904 0.001 . . . . . . A 5 LEU HD12 . 30440 1 55 . 1 1 5 5 LEU HD13 H 1 0.904 0.001 . . . . . . A 5 LEU HD13 . 30440 1 56 . 1 1 5 5 LEU HD21 H 1 0.841 0.000 . . . . . . A 5 LEU HD21 . 30440 1 57 . 1 1 5 5 LEU HD22 H 1 0.841 0.000 . . . . . . A 5 LEU HD22 . 30440 1 58 . 1 1 5 5 LEU HD23 H 1 0.841 0.000 . . . . . . A 5 LEU HD23 . 30440 1 59 . 1 1 5 5 LEU CA C 13 55.493 0.000 . . . . . . A 5 LEU CA . 30440 1 60 . 1 1 5 5 LEU CB C 13 42.954 0.001 . . . . . . A 5 LEU CB . 30440 1 61 . 1 1 5 5 LEU CG C 13 27.212 0.000 . . . . . . A 5 LEU CG . 30440 1 62 . 1 1 5 5 LEU CD1 C 13 24.120 0.000 . . . . . . A 5 LEU CD1 . 30440 1 63 . 1 1 5 5 LEU CD2 C 13 23.174 0.000 . . . . . . A 5 LEU CD2 . 30440 1 64 . 1 1 5 5 LEU N N 15 122.029 0.000 . . . . . . A 5 LEU N . 30440 1 65 . 1 1 6 6 LEU H H 1 7.675 0.002 . . . . . . A 6 LEU H . 30440 1 66 . 1 1 6 6 LEU HA H 1 4.291 0.002 . . . . . . A 6 LEU HA . 30440 1 67 . 1 1 6 6 LEU HB2 H 1 1.769 0.001 . . . . . . A 6 LEU HB2 . 30440 1 68 . 1 1 6 6 LEU HB3 H 1 1.734 0.003 . . . . . . A 6 LEU HB3 . 30440 1 69 . 1 1 6 6 LEU HG H 1 1.625 0.000 . . . . . . A 6 LEU HG . 30440 1 70 . 1 1 6 6 LEU HD11 H 1 0.939 0.003 . . . . . . A 6 LEU HD11 . 30440 1 71 . 1 1 6 6 LEU HD12 H 1 0.939 0.003 . . . . . . A 6 LEU HD12 . 30440 1 72 . 1 1 6 6 LEU HD13 H 1 0.939 0.003 . . . . . . A 6 LEU HD13 . 30440 1 73 . 1 1 6 6 LEU HD21 H 1 0.879 0.001 . . . . . . A 6 LEU HD21 . 30440 1 74 . 1 1 6 6 LEU HD22 H 1 0.879 0.001 . . . . . . A 6 LEU HD22 . 30440 1 75 . 1 1 6 6 LEU HD23 H 1 0.879 0.001 . . . . . . A 6 LEU HD23 . 30440 1 76 . 1 1 6 6 LEU CA C 13 55.809 0.000 . . . . . . A 6 LEU CA . 30440 1 77 . 1 1 6 6 LEU CB C 13 40.220 0.004 . . . . . . A 6 LEU CB . 30440 1 78 . 1 1 6 6 LEU CG C 13 27.251 0.000 . . . . . . A 6 LEU CG . 30440 1 79 . 1 1 6 6 LEU CD1 C 13 24.112 0.000 . . . . . . A 6 LEU CD1 . 30440 1 80 . 1 1 6 6 LEU CD2 C 13 23.086 0.000 . . . . . . A 6 LEU CD2 . 30440 1 81 . 1 1 6 6 LEU N N 15 120.409 0.000 . . . . . . A 6 LEU N . 30440 1 82 . 1 1 7 7 PRO HA H 1 4.217 0.004 . . . . . . A 7 PRO HA . 30440 1 83 . 1 1 7 7 PRO HB2 H 1 2.329 0.004 . . . . . . A 7 PRO HB2 . 30440 1 84 . 1 1 7 7 PRO HB3 H 1 1.822 0.002 . . . . . . A 7 PRO HB3 . 30440 1 85 . 1 1 7 7 PRO HG2 H 1 2.083 0.006 . . . . . . A 7 PRO HG2 . 30440 1 86 . 1 1 7 7 PRO HG3 H 1 1.963 0.006 . . . . . . A 7 PRO HG3 . 30440 1 87 . 1 1 7 7 PRO HD2 H 1 3.714 0.001 . . . . . . A 7 PRO HD2 . 30440 1 88 . 1 1 7 7 PRO HD3 H 1 3.621 0.002 . . . . . . A 7 PRO HD3 . 30440 1 89 . 1 1 7 7 PRO CA C 13 65.880 0.000 . . . . . . A 7 PRO CA . 30440 1 90 . 1 1 7 7 PRO CB C 13 31.319 0.000 . . . . . . A 7 PRO CB . 30440 1 91 . 1 1 8 8 ARG H H 1 7.457 0.001 . . . . . . A 8 ARG H . 30440 1 92 . 1 1 8 8 ARG HA H 1 4.068 0.004 . . . . . . A 8 ARG HA . 30440 1 93 . 1 1 8 8 ARG HB2 H 1 1.975 0.001 . . . . . . A 8 ARG HB2 . 30440 1 94 . 1 1 8 8 ARG HB3 H 1 1.915 0.000 . . . . . . A 8 ARG HB3 . 30440 1 95 . 1 1 8 8 ARG HG2 H 1 1.751 0.001 . . . . . . A 8 ARG HG2 . 30440 1 96 . 1 1 8 8 ARG HG3 H 1 1.656 0.003 . . . . . . A 8 ARG HG3 . 30440 1 97 . 1 1 8 8 ARG HD2 H 1 3.180 0.001 . . . . . . A 8 ARG HD2 . 30440 1 98 . 1 1 8 8 ARG HD3 H 1 3.152 0.002 . . . . . . A 8 ARG HD3 . 30440 1 99 . 1 1 8 8 ARG HE H 1 7.199 0.001 . . . . . . A 8 ARG HE . 30440 1 100 . 1 1 8 8 ARG CA C 13 58.583 0.000 . . . . . . A 8 ARG CA . 30440 1 101 . 1 1 8 8 ARG CB C 13 30.033 0.000 . . . . . . A 8 ARG CB . 30440 1 102 . 1 1 8 8 ARG CG C 13 27.600 0.000 . . . . . . A 8 ARG CG . 30440 1 103 . 1 1 8 8 ARG CD C 13 43.391 0.034 . . . . . . A 8 ARG CD . 30440 1 104 . 1 1 8 8 ARG N N 15 115.174 0.000 . . . . . . A 8 ARG N . 30440 1 105 . 1 1 9 9 ILE H H 1 7.793 0.002 . . . . . . A 9 ILE H . 30440 1 106 . 1 1 9 9 ILE HA H 1 3.792 0.003 . . . . . . A 9 ILE HA . 30440 1 107 . 1 1 9 9 ILE HB H 1 1.953 0.001 . . . . . . A 9 ILE HB . 30440 1 108 . 1 1 9 9 ILE HG12 H 1 1.129 0.002 . . . . . . A 9 ILE HG12 . 30440 1 109 . 1 1 9 9 ILE HG13 H 1 1.589 0.001 . . . . . . A 9 ILE HG13 . 30440 1 110 . 1 1 9 9 ILE HG21 H 1 0.889 0.001 . . . . . . A 9 ILE HG21 . 30440 1 111 . 1 1 9 9 ILE HG22 H 1 0.889 0.001 . . . . . . A 9 ILE HG22 . 30440 1 112 . 1 1 9 9 ILE HG23 H 1 0.889 0.001 . . . . . . A 9 ILE HG23 . 30440 1 113 . 1 1 9 9 ILE HD11 H 1 0.812 0.013 . . . . . . A 9 ILE HD11 . 30440 1 114 . 1 1 9 9 ILE HD12 H 1 0.812 0.013 . . . . . . A 9 ILE HD12 . 30440 1 115 . 1 1 9 9 ILE HD13 H 1 0.812 0.013 . . . . . . A 9 ILE HD13 . 30440 1 116 . 1 1 9 9 ILE CA C 13 64.095 0.000 . . . . . . A 9 ILE CA . 30440 1 117 . 1 1 9 9 ILE CB C 13 38.244 0.000 . . . . . . A 9 ILE CB . 30440 1 118 . 1 1 9 9 ILE CG1 C 13 28.303 0.006 . . . . . . A 9 ILE CG1 . 30440 1 119 . 1 1 9 9 ILE CG2 C 13 16.695 0.000 . . . . . . A 9 ILE CG2 . 30440 1 120 . 1 1 9 9 ILE CD1 C 13 12.353 0.000 . . . . . . A 9 ILE CD1 . 30440 1 121 . 1 1 9 9 ILE N N 15 119.933 0.000 . . . . . . A 9 ILE N . 30440 1 122 . 1 1 10 10 LYS H H 1 8.200 0.001 . . . . . . A 10 LYS H . 30440 1 123 . 1 1 10 10 LYS HA H 1 3.890 0.002 . . . . . . A 10 LYS HA . 30440 1 124 . 1 1 10 10 LYS HB2 H 1 1.784 0.001 . . . . . . A 10 LYS HB2 . 30440 1 125 . 1 1 10 10 LYS HB3 H 1 1.843 0.002 . . . . . . A 10 LYS HB3 . 30440 1 126 . 1 1 10 10 LYS HG2 H 1 1.335 0.004 . . . . . . A 10 LYS HG2 . 30440 1 127 . 1 1 10 10 LYS HG3 H 1 1.475 0.001 . . . . . . A 10 LYS HG3 . 30440 1 128 . 1 1 10 10 LYS HD2 H 1 1.645 0.000 . . . . . . A 10 LYS HD2 . 30440 1 129 . 1 1 10 10 LYS HD3 H 1 1.625 0.001 . . . . . . A 10 LYS HD3 . 30440 1 130 . 1 1 10 10 LYS CA C 13 59.868 0.000 . . . . . . A 10 LYS CA . 30440 1 131 . 1 1 10 10 LYS CB C 13 32.805 0.000 . . . . . . A 10 LYS CB . 30440 1 132 . 1 1 10 10 LYS CG C 13 25.345 0.000 . . . . . . A 10 LYS CG . 30440 1 133 . 1 1 10 10 LYS CD C 13 29.329 0.004 . . . . . . A 10 LYS CD . 30440 1 134 . 1 1 10 10 LYS N N 15 119.698 0.000 . . . . . . A 10 LYS N . 30440 1 135 . 1 1 11 11 LYS H H 1 7.691 0.001 . . . . . . A 11 LYS H . 30440 1 136 . 1 1 11 11 LYS HA H 1 3.947 0.003 . . . . . . A 11 LYS HA . 30440 1 137 . 1 1 11 11 LYS HB2 H 1 1.796 0.000 . . . . . . A 11 LYS HB2 . 30440 1 138 . 1 1 11 11 LYS HB3 H 1 1.880 0.001 . . . . . . A 11 LYS HB3 . 30440 1 139 . 1 1 11 11 LYS HG2 H 1 1.438 0.000 . . . . . . A 11 LYS HG2 . 30440 1 140 . 1 1 11 11 LYS HG3 H 1 1.382 0.006 . . . . . . A 11 LYS HG3 . 30440 1 141 . 1 1 11 11 LYS HD2 H 1 1.656 0.000 . . . . . . A 11 LYS HD2 . 30440 1 142 . 1 1 11 11 LYS HD3 H 1 1.679 0.000 . . . . . . A 11 LYS HD3 . 30440 1 143 . 1 1 11 11 LYS HE2 H 1 2.966 0.001 . . . . . . A 11 LYS HE2 . 30440 1 144 . 1 1 11 11 LYS HE3 H 1 2.997 0.000 . . . . . . A 11 LYS HE3 . 30440 1 145 . 1 1 11 11 LYS CA C 13 59.498 0.000 . . . . . . A 11 LYS CA . 30440 1 146 . 1 1 11 11 LYS CB C 13 32.647 0.013 . . . . . . A 11 LYS CB . 30440 1 147 . 1 1 11 11 LYS CG C 13 24.531 0.010 . . . . . . A 11 LYS CG . 30440 1 148 . 1 1 11 11 LYS CD C 13 29.432 0.006 . . . . . . A 11 LYS CD . 30440 1 149 . 1 1 11 11 LYS CE C 13 42.345 0.000 . . . . . . A 11 LYS CE . 30440 1 150 . 1 1 11 11 LYS N N 15 116.350 0.000 . . . . . . A 11 LYS N . 30440 1 151 . 1 1 12 12 LYS H H 1 7.634 0.001 . . . . . . A 12 LYS H . 30440 1 152 . 1 1 12 12 LYS HA H 1 4.048 0.004 . . . . . . A 12 LYS HA . 30440 1 153 . 1 1 12 12 LYS HB2 H 1 1.954 0.002 . . . . . . A 12 LYS HB2 . 30440 1 154 . 1 1 12 12 LYS HB3 H 1 1.988 0.003 . . . . . . A 12 LYS HB3 . 30440 1 155 . 1 1 12 12 LYS HG2 H 1 1.537 0.001 . . . . . . A 12 LYS HG2 . 30440 1 156 . 1 1 12 12 LYS HG3 H 1 1.407 0.001 . . . . . . A 12 LYS HG3 . 30440 1 157 . 1 1 12 12 LYS HD2 H 1 1.663 0.001 . . . . . . A 12 LYS HD2 . 30440 1 158 . 1 1 12 12 LYS HD3 H 1 1.605 0.004 . . . . . . A 12 LYS HD3 . 30440 1 159 . 1 1 12 12 LYS HE2 H 1 2.970 0.000 . . . . . . A 12 LYS HE2 . 30440 1 160 . 1 1 12 12 LYS HE3 H 1 2.986 0.000 . . . . . . A 12 LYS HE3 . 30440 1 161 . 1 1 12 12 LYS CA C 13 59.047 0.000 . . . . . . A 12 LYS CA . 30440 1 162 . 1 1 12 12 LYS CB C 13 32.331 0.000 . . . . . . A 12 LYS CB . 30440 1 163 . 1 1 12 12 LYS CG C 13 25.254 0.006 . . . . . . A 12 LYS CG . 30440 1 164 . 1 1 12 12 LYS CD C 13 29.642 0.005 . . . . . . A 12 LYS CD . 30440 1 165 . 1 1 12 12 LYS CE C 13 41.974 0.003 . . . . . . A 12 LYS CE . 30440 1 166 . 1 1 12 12 LYS N N 15 119.147 0.000 . . . . . . A 12 LYS N . 30440 1 167 . 1 1 13 13 ILE H H 1 8.079 0.002 . . . . . . A 13 ILE H . 30440 1 168 . 1 1 13 13 ILE HA H 1 3.729 0.003 . . . . . . A 13 ILE HA . 30440 1 169 . 1 1 13 13 ILE HB H 1 1.906 0.001 . . . . . . A 13 ILE HB . 30440 1 170 . 1 1 13 13 ILE HG12 H 1 1.087 0.001 . . . . . . A 13 ILE HG12 . 30440 1 171 . 1 1 13 13 ILE HG21 H 1 0.852 0.004 . . . . . . A 13 ILE HG21 . 30440 1 172 . 1 1 13 13 ILE HG22 H 1 0.852 0.004 . . . . . . A 13 ILE HG22 . 30440 1 173 . 1 1 13 13 ILE HG23 H 1 0.852 0.004 . . . . . . A 13 ILE HG23 . 30440 1 174 . 1 1 13 13 ILE HD11 H 1 0.775 0.001 . . . . . . A 13 ILE HD11 . 30440 1 175 . 1 1 13 13 ILE HD12 H 1 0.775 0.001 . . . . . . A 13 ILE HD12 . 30440 1 176 . 1 1 13 13 ILE HD13 H 1 0.775 0.001 . . . . . . A 13 ILE HD13 . 30440 1 177 . 1 1 13 13 ILE CA C 13 64.725 0.000 . . . . . . A 13 ILE CA . 30440 1 178 . 1 1 13 13 ILE CB C 13 38.194 0.000 . . . . . . A 13 ILE CB . 30440 1 179 . 1 1 13 13 ILE CG1 C 13 28.351 0.000 . . . . . . A 13 ILE CG1 . 30440 1 180 . 1 1 13 13 ILE CG2 C 13 16.536 0.000 . . . . . . A 13 ILE CG2 . 30440 1 181 . 1 1 13 13 ILE CD1 C 13 12.697 0.000 . . . . . . A 13 ILE CD1 . 30440 1 182 . 1 1 13 13 ILE N N 15 120.178 0.000 . . . . . . A 13 ILE N . 30440 1 183 . 1 1 14 14 LEU H H 1 8.170 0.002 . . . . . . A 14 LEU H . 30440 1 184 . 1 1 14 14 LEU HA H 1 4.084 0.002 . . . . . . A 14 LEU HA . 30440 1 185 . 1 1 14 14 LEU HB2 H 1 1.816 0.001 . . . . . . A 14 LEU HB2 . 30440 1 186 . 1 1 14 14 LEU HB3 H 1 1.779 0.003 . . . . . . A 14 LEU HB3 . 30440 1 187 . 1 1 14 14 LEU HG H 1 1.521 0.001 . . . . . . A 14 LEU HG . 30440 1 188 . 1 1 14 14 LEU HD11 H 1 0.852 0.002 . . . . . . A 14 LEU HD11 . 30440 1 189 . 1 1 14 14 LEU HD12 H 1 0.852 0.002 . . . . . . A 14 LEU HD12 . 30440 1 190 . 1 1 14 14 LEU HD13 H 1 0.852 0.002 . . . . . . A 14 LEU HD13 . 30440 1 191 . 1 1 14 14 LEU HD21 H 1 0.828 0.001 . . . . . . A 14 LEU HD21 . 30440 1 192 . 1 1 14 14 LEU HD22 H 1 0.828 0.001 . . . . . . A 14 LEU HD22 . 30440 1 193 . 1 1 14 14 LEU HD23 H 1 0.828 0.001 . . . . . . A 14 LEU HD23 . 30440 1 194 . 1 1 14 14 LEU CA C 13 57.553 0.000 . . . . . . A 14 LEU CA . 30440 1 195 . 1 1 14 14 LEU CB C 13 41.764 0.014 . . . . . . A 14 LEU CB . 30440 1 196 . 1 1 14 14 LEU CG C 13 27.958 0.000 . . . . . . A 14 LEU CG . 30440 1 197 . 1 1 14 14 LEU CD1 C 13 24.845 0.000 . . . . . . A 14 LEU CD1 . 30440 1 198 . 1 1 14 14 LEU CD2 C 13 22.592 0.000 . . . . . . A 14 LEU CD2 . 30440 1 199 . 1 1 14 14 LEU N N 15 119.887 0.000 . . . . . . A 14 LEU N . 30440 1 200 . 1 1 15 15 ALA H H 1 7.889 0.001 . . . . . . A 15 ALA H . 30440 1 201 . 1 1 15 15 ALA HA H 1 4.139 0.009 . . . . . . A 15 ALA HA . 30440 1 202 . 1 1 15 15 ALA HB1 H 1 1.470 0.002 . . . . . . A 15 ALA HB1 . 30440 1 203 . 1 1 15 15 ALA HB2 H 1 1.470 0.002 . . . . . . A 15 ALA HB2 . 30440 1 204 . 1 1 15 15 ALA HB3 H 1 1.470 0.002 . . . . . . A 15 ALA HB3 . 30440 1 205 . 1 1 15 15 ALA CA C 13 54.259 0.000 . . . . . . A 15 ALA CA . 30440 1 206 . 1 1 15 15 ALA CB C 13 18.169 0.000 . . . . . . A 15 ALA CB . 30440 1 207 . 1 1 15 15 ALA N N 15 120.106 0.000 . . . . . . A 15 ALA N . 30440 1 208 . 1 1 16 16 ALA H H 1 7.667 0.001 . . . . . . A 16 ALA H . 30440 1 209 . 1 1 16 16 ALA HA H 1 4.187 0.002 . . . . . . A 16 ALA HA . 30440 1 210 . 1 1 16 16 ALA HB1 H 1 1.451 0.004 . . . . . . A 16 ALA HB1 . 30440 1 211 . 1 1 16 16 ALA HB2 H 1 1.451 0.004 . . . . . . A 16 ALA HB2 . 30440 1 212 . 1 1 16 16 ALA HB3 H 1 1.451 0.004 . . . . . . A 16 ALA HB3 . 30440 1 213 . 1 1 16 16 ALA CA C 13 53.594 0.000 . . . . . . A 16 ALA CA . 30440 1 214 . 1 1 16 16 ALA CB C 13 18.531 0.000 . . . . . . A 16 ALA CB . 30440 1 215 . 1 1 16 16 ALA N N 15 119.488 0.000 . . . . . . A 16 ALA N . 30440 1 216 . 1 1 17 17 ALA H H 1 7.889 0.001 . . . . . . A 17 ALA H . 30440 1 217 . 1 1 17 17 ALA HA H 1 4.128 0.002 . . . . . . A 17 ALA HA . 30440 1 218 . 1 1 17 17 ALA HB1 H 1 1.235 0.003 . . . . . . A 17 ALA HB1 . 30440 1 219 . 1 1 17 17 ALA HB2 H 1 1.235 0.003 . . . . . . A 17 ALA HB2 . 30440 1 220 . 1 1 17 17 ALA HB3 H 1 1.235 0.003 . . . . . . A 17 ALA HB3 . 30440 1 221 . 1 1 17 17 ALA CA C 13 53.347 0.000 . . . . . . A 17 ALA CA . 30440 1 222 . 1 1 17 17 ALA CB C 13 18.643 0.000 . . . . . . A 17 ALA CB . 30440 1 223 . 1 1 17 17 ALA N N 15 119.825 0.000 . . . . . . A 17 ALA N . 30440 1 224 . 1 1 18 18 PHE H H 1 7.767 0.001 . . . . . . A 18 PHE H . 30440 1 225 . 1 1 18 18 PHE HA H 1 4.564 0.004 . . . . . . A 18 PHE HA . 30440 1 226 . 1 1 18 18 PHE HB2 H 1 3.217 0.002 . . . . . . A 18 PHE HB2 . 30440 1 227 . 1 1 18 18 PHE HB3 H 1 2.999 0.005 . . . . . . A 18 PHE HB3 . 30440 1 228 . 1 1 18 18 PHE CA C 13 57.831 0.000 . . . . . . A 18 PHE CA . 30440 1 229 . 1 1 18 18 PHE CB C 13 39.199 0.024 . . . . . . A 18 PHE CB . 30440 1 230 . 1 1 18 18 PHE N N 15 116.592 0.000 . . . . . . A 18 PHE N . 30440 1 231 . 1 1 19 19 LYS H H 1 7.707 0.001 . . . . . . A 19 LYS H . 30440 1 232 . 1 1 19 19 LYS HA H 1 4.289 0.006 . . . . . . A 19 LYS HA . 30440 1 233 . 1 1 19 19 LYS HB2 H 1 1.801 0.001 . . . . . . A 19 LYS HB2 . 30440 1 234 . 1 1 19 19 LYS HB3 H 1 1.880 0.004 . . . . . . A 19 LYS HB3 . 30440 1 235 . 1 1 19 19 LYS HG2 H 1 1.391 0.000 . . . . . . A 19 LYS HG2 . 30440 1 236 . 1 1 19 19 LYS HG3 H 1 1.435 0.001 . . . . . . A 19 LYS HG3 . 30440 1 237 . 1 1 19 19 LYS HD2 H 1 1.658 0.001 . . . . . . A 19 LYS HD2 . 30440 1 238 . 1 1 19 19 LYS HD3 H 1 1.668 0.000 . . . . . . A 19 LYS HD3 . 30440 1 239 . 1 1 19 19 LYS HE2 H 1 2.947 0.001 . . . . . . A 19 LYS HE2 . 30440 1 240 . 1 1 19 19 LYS HE3 H 1 2.994 0.000 . . . . . . A 19 LYS HE3 . 30440 1 241 . 1 1 19 19 LYS CA C 13 58.048 0.000 . . . . . . A 19 LYS CA . 30440 1 242 . 1 1 19 19 LYS CB C 13 32.494 0.002 . . . . . . A 19 LYS CB . 30440 1 243 . 1 1 19 19 LYS CG C 13 24.706 0.005 . . . . . . A 19 LYS CG . 30440 1 244 . 1 1 19 19 LYS CD C 13 29.201 0.002 . . . . . . A 19 LYS CD . 30440 1 245 . 1 1 19 19 LYS CE C 13 42.161 0.000 . . . . . . A 19 LYS CE . 30440 1 246 . 1 1 19 19 LYS N N 15 119.027 0.000 . . . . . . A 19 LYS N . 30440 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 30440 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 # INAME 1 H # INAME 2 h 1 4.453 8.645 1 T 1.481e+06 0.00e+00 a 0 20 18 0 2 4.381 3.399 1 T 1.398e+06 0.00e+00 a 0 4 13 0 3 4.381 3.381 1 T 1.360e+06 0.00e+00 a 0 4 14 0 4 4.161 8.253 1 T 7.349e+05 0.00e+00 a 0 39 37 0 5 4.193 7.906 1 T 1.937e+06 0.00e+00 a 0 49 47 0 6 4.342 7.706 1 T 1.423e+06 0.00e+00 a 0 75 73 0 7 4.292 7.674 1 T 6.448e+05 0.00e+00 a 0 97 95 0 8 4.219 3.712 1 T 3.994e+05 0.00e+00 a 0 119 128 0 9 4.220 3.620 1 T 2.516e+05 0.00e+00 a 0 119 129 0 10 4.069 7.456 1 T 1.122e+06 0.00e+00 a 0 135 133 0 11 3.792 7.793 1 T 1.243e+06 0.00e+00 a 0 162 160 0 12 3.729 8.080 1 T 1.001e+06 0.00e+00 a 0 261 259 0 13 4.083 8.170 1 T 7.884e+05 0.00e+00 a 0 282 280 0 14 3.892 8.198 1 T 5.827e+05 0.00e+00 a 0 183 181 0 15 3.947 7.691 1 T 9.047e+05 0.00e+00 a 0 209 207 0 16 4.047 7.635 1 T 1.245e+06 0.00e+00 a 0 235 233 0 17 4.562 7.768 1 T 8.793e+05 0.00e+00 a 0 334 332 0 18 4.285 7.705 1 T 2.589e+06 0.00e+00 a 0 357 355 0 20 4.127 7.889 1 T 1.361e+06 0.00e+00 a 0 324 322 0 21 4.146 7.888 1 T 1.104e+06 0.00e+00 a 0 304 302 0 22 4.187 7.667 1 T 8.183e+05 0.00e+00 a 0 314 312 0 24 4.068 7.198 1 T 2.086e+05 0.00e+00 a 0 135 149 0 26 3.180 7.197 1 T 1.280e+06 0.00e+00 a 0 145 149 0 27 3.153 7.199 1 T 1.424e+06 0.00e+00 a 0 146 149 0 28 4.713 8.646 1 T 3.709e+05 0.00e+00 a 0 0 0 0 29 4.382 2.457 1 T 5.476e+05 0.00e+00 a 0 4 6 0 30 4.382 2.051 1 T 6.433e+05 0.00e+00 a 0 4 10 0 31 4.381 2.010 1 T 5.264e+05 0.00e+00 a 0 4 11 0 32 4.382 1.981 1 T 1.932e+05 0.00e+00 a 0 4 7 0 33 4.217 2.332 1 T 3.385e+05 0.00e+00 a 0 119 121 0 34 4.218 2.084 1 T 3.274e+05 0.00e+00 a 0 119 125 0 35 4.216 1.969 1 T 2.038e+05 0.00e+00 a 0 119 126 0 36 4.217 1.825 1 T 4.371e+05 0.00e+00 a 0 119 122 0 37 2.595 8.645 1 T 6.546e+05 0.00e+00 a 0 26 18 0 38 2.554 8.644 1 T 6.346e+05 0.00e+00 a 0 27 18 0 39 2.079 8.644 1 T 3.963e+05 0.00e+00 a 0 22 18 0 40 2.047 8.645 1 T 6.443e+05 0.00e+00 a 0 30 18 0 41 2.014 8.643 1 T 4.450e+05 0.00e+00 a 0 23 18 0 42 1.388 8.254 1 T 1.823e+06 0.00e+00 a 0 40 37 0 43 2.967 7.907 1 T 7.527e+04 0.00e+00 a 0 63 47 0 44 2.945 7.906 1 T 7.601e+04 0.00e+00 a 0 64 47 0 45 1.843 7.906 1 T 4.071e+05 0.00e+00 a 0 51 47 0 46 1.752 7.907 1 T 6.395e+05 0.00e+00 a 0 52 47 0 47 1.696 7.907 1 T 3.006e+05 0.00e+00 a 0 59 47 0 48 1.665 7.906 1 T 3.258e+05 0.00e+00 a 0 60 47 0 49 1.397 7.907 1 T 3.036e+05 0.00e+00 a 0 56 47 0 50 1.434 7.907 1 T 4.035e+05 0.00e+00 a 0 55 47 0 51 1.617 7.705 1 T 1.320e+06 0.00e+00 a 0 81 73 0 52 1.635 7.705 1 T 1.901e+06 0.00e+00 a 0 78 73 0 53 1.646 7.705 1 T 2.012e+06 0.00e+00 a 0 77 73 0 54 0.903 7.705 1 T 2.568e+05 0.00e+00 a 0 82 73 0 55 0.841 7.705 1 T 2.309e+05 0.00e+00 a 0 83 73 0 56 1.768 7.673 1 T 3.201e+05 0.00e+00 a 0 99 95 0 57 1.732 7.674 1 T 2.935e+05 0.00e+00 a 0 100 95 0 58 1.625 7.673 1 T 1.083e+05 0.00e+00 a 0 103 95 0 59 0.941 7.676 1 T 5.454e+04 0.00e+00 a 0 104 95 0 60 0.878 7.673 1 T 3.088e+04 0.00e+00 a 0 105 95 0 61 3.181 7.457 1 T 1.442e+05 0.00e+00 a 0 145 133 0 62 3.149 7.455 1 T 1.587e+05 0.00e+00 a 0 146 133 0 63 1.976 7.457 1 T 3.378e+05 0.00e+00 a 0 137 133 0 64 1.915 7.457 1 T 3.475e+05 0.00e+00 a 0 138 133 0 65 1.752 7.457 1 T 2.458e+05 0.00e+00 a 0 141 133 0 66 1.655 7.459 1 T 2.688e+05 0.00e+00 a 0 142 133 0 67 1.954 7.789 1 T 4.264e+05 0.00e+00 a 0 164 160 0 69 1.129 7.792 1 T 7.432e+04 0.00e+00 a 0 171 160 0 70 0.890 7.792 1 T 3.967e+05 0.00e+00 a 0 165 160 0 71 0.819 7.792 1 T 4.502e+04 0.00e+00 a 0 174 160 0 72 1.842 8.199 1 T 1.087e+05 0.00e+00 a 0 186 181 0 73 1.784 8.199 1 T 1.401e+05 0.00e+00 a 0 185 181 0 74 1.645 8.198 1 T 3.258e+04 0.00e+00 a 0 193 181 0 75 1.625 8.198 1 T 3.567e+04 0.00e+00 a 0 194 181 0 76 1.475 8.199 1 T 6.373e+04 0.00e+00 a 0 190 181 0 77 1.333 8.199 1 T 6.492e+04 0.00e+00 a 0 189 181 0 78 2.997 7.690 1 T 5.414e+04 0.00e+00 a 0 224 207 0 79 2.967 7.691 1 T 6.223e+04 0.00e+00 a 0 223 207 0 80 1.880 7.690 1 T 6.389e+05 0.00e+00 a 0 212 207 0 84 1.438 7.691 1 T 3.359e+05 0.00e+00 a 0 215 207 0 85 1.378 7.691 1 T 1.602e+05 0.00e+00 a 0 216 207 0 86 1.796 7.690 1 T 2.885e+05 0.00e+00 a 0 211 207 0 87 1.679 7.691 1 T 4.317e+05 0.00e+00 a 0 220 207 0 88 1.656 7.690 1 T 6.349e+05 0.00e+00 a 0 219 207 0 89 2.986 7.635 1 T 5.872e+04 0.00e+00 a 0 250 233 0 90 2.970 7.635 1 T 7.153e+04 0.00e+00 a 0 249 233 0 91 1.990 7.635 1 T 5.276e+05 0.00e+00 a 0 238 233 0 92 1.956 7.635 1 T 5.811e+05 0.00e+00 a 0 237 233 0 93 1.663 7.633 1 T 1.852e+05 0.00e+00 a 0 245 233 0 95 1.536 7.633 1 T 1.807e+05 0.00e+00 a 0 241 233 0 96 1.407 7.634 1 T 1.594e+05 0.00e+00 a 0 242 233 0 97 1.907 8.079 1 T 3.731e+05 0.00e+00 a 0 263 259 0 98 1.088 8.081 1 T 4.466e+04 0.00e+00 a 0 270 259 0 99 0.849 8.078 1 T 1.837e+05 0.00e+00 a 0 264 259 0 100 0.775 8.079 1 T 1.747e+03 0.00e+00 a 0 273 259 0 101 1.817 8.170 1 T 4.861e+05 0.00e+00 a 0 284 280 0 102 1.779 8.169 1 T 4.454e+05 0.00e+00 a 0 285 280 0 103 1.522 8.169 1 T 2.945e+05 0.00e+00 a 0 288 280 0 104 0.850 8.167 1 T 2.219e+04 0.00e+00 a 0 289 280 0 105 0.827 8.168 1 T 2.283e+04 0.00e+00 a 0 290 280 0 106 1.471 7.889 1 T 1.853e+06 0.00e+00 a 0 305 302 0 107 1.237 7.888 1 T 3.195e+06 0.00e+00 a 0 325 322 0 108 1.453 7.668 1 T 3.138e+06 0.00e+00 a 0 315 312 0 109 3.216 7.766 1 T 1.710e+06 0.00e+00 a 0 336 332 0 110 2.999 7.766 1 T 2.103e+06 0.00e+00 a 0 337 332 0 111 2.994 7.705 1 T 7.567e+04 0.00e+00 a 0 372 355 0 112 2.946 7.706 1 T 9.581e+04 0.00e+00 a 0 371 355 0 113 1.882 7.707 1 T 1.066e+06 0.00e+00 a 0 360 355 0 114 1.801 7.707 1 T 1.156e+06 0.00e+00 a 0 359 355 0 115 1.668 7.707 1 T 1.691e+06 0.00e+00 a 0 368 355 0 116 1.659 7.706 1 T 1.916e+06 0.00e+00 a 0 367 355 0 117 1.435 7.707 1 T 8.722e+05 0.00e+00 a 0 364 355 0 118 1.391 7.706 1 T 8.424e+05 0.00e+00 a 0 363 355 0 119 3.715 2.330 1 T 1.850e+05 0.00e+00 a 0 128 121 0 120 3.713 2.085 1 T 2.906e+05 0.00e+00 a 0 128 125 0 121 3.714 1.966 1 T 2.031e+05 0.00e+00 a 0 128 126 0 122 3.714 1.823 1 T 1.980e+05 0.00e+00 a 0 128 122 0 123 3.620 2.333 1 T 2.249e+05 0.00e+00 a 0 129 121 0 124 3.621 2.085 1 T 3.056e+05 0.00e+00 a 0 129 125 0 125 3.622 1.965 1 T 1.779e+05 0.00e+00 a 0 129 126 0 126 3.622 1.824 1 T 1.990e+05 0.00e+00 a 0 129 122 0 127 2.329 3.713 1 T 2.434e+05 0.00e+00 a 0 121 128 0 128 2.331 3.624 1 T 2.006e+05 0.00e+00 a 0 121 129 0 129 2.086 3.714 1 T 2.586e+05 0.00e+00 a 0 125 128 0 130 2.089 3.621 1 T 2.903e+05 0.00e+00 a 0 125 129 0 131 1.964 3.622 1 T 1.981e+05 0.00e+00 a 0 126 129 0 132 1.952 3.715 1 T 4.706e+05 0.00e+00 a 0 126 128 0 133 1.819 3.712 1 T 2.295e+05 0.00e+00 a 0 122 128 0 134 1.820 3.623 1 T 1.689e+05 0.00e+00 a 0 122 129 0 135 1.973 7.200 1 T 3.736e+05 0.00e+00 a 0 137 149 0 136 1.915 7.200 1 T 4.397e+05 0.00e+00 a 0 138 149 0 137 1.751 7.197 1 T 4.317e+05 0.00e+00 a 0 141 149 0 138 1.653 7.197 1 T 4.189e+05 0.00e+00 a 0 142 149 0 139 3.215 7.272 1 T 5.707e+04 0.00e+00 a 0 0 0 0 140 2.997 7.275 1 T 5.729e+04 0.00e+00 a 0 0 0 0 141 1.607 7.631 1 T 1.428e+05 0.00e+00 a 0 246 233 0 144 3.381 2.464 1 T 7.052e+05 0.00e+00 a 0 14 6 0 145 3.397 2.463 1 T 7.015e+05 0.00e+00 a 0 13 6 0 146 3.397 2.052 1 T 1.070e+06 0.00e+00 a 0 13 10 0 147 3.381 2.052 1 T 1.081e+06 0.00e+00 a 0 14 10 0 148 3.398 2.011 1 T 9.823e+05 0.00e+00 a 0 0 0 0 149 3.381 2.011 1 T 9.991e+05 0.00e+00 a 0 0 0 0 150 3.398 1.980 1 T 4.352e+05 0.00e+00 a 0 13 7 0 151 3.381 1.981 1 T 4.509e+05 0.00e+00 a 0 14 7 0 152 2.460 3.398 1 T 9.357e+05 0.00e+00 a 0 6 13 0 153 2.461 3.383 1 T 9.230e+05 0.00e+00 a 0 6 14 0 154 2.052 3.380 1 T 1.580e+06 0.00e+00 a 0 10 14 0 155 2.011 3.380 1 T 1.529e+06 0.00e+00 a 0 11 14 0 156 1.980 3.380 1 T 6.903e+05 0.00e+00 a 0 7 14 0 157 1.981 3.399 1 T 6.699e+05 0.00e+00 a 0 7 13 0 158 2.011 3.399 1 T 1.559e+06 0.00e+00 a 0 11 13 0 159 2.051 3.399 1 T 1.708e+06 0.00e+00 a 0 10 13 0 160 1.590 7.794 1 T 2.012e+04 0.00e+00 a 0 172 160 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 . . C 13 CA . . 7211 Hz . . . 4.7 . . 30440 1 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30440 1 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30440 1 stop_ save_