data_30441 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30441 _Entry.Title ; TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R7) 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' 30441 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. . . 30441 2 L. Chan L. Y. . . 30441 3 E. Candido E. S. . . 30441 4 D. Craik D. J. . . 30441 5 O. Franco O. L. . . 30441 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30441 Antibiotics . 30441 'Antimicrobial Peptide' . 30441 'Bacterial Resistance' . 30441 'Cationic Peptide' . 30441 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30441 spectral_peak_list 1 30441 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 30441 '15N chemical shifts' 17 30441 '1H chemical shifts' 154 30441 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 . 30441 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CT1 . 30441 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30441 _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. . . 30441 1 2 L. Chan L. Y. . . 30441 1 3 E. Candido E. S. . . 30441 1 4 K. Oshiro K. G.N. . . 30441 1 5 M. Torres M. T. . . 30441 1 6 C. 'de la Fuente-Nunez' C. . . . 30441 1 7 M. Felicio M. R. . . 30441 1 8 S. Ribeiro S. M. . . 30441 1 9 W. Porto W. F. . . 30441 1 10 N. Santos N. C. . . 30441 1 11 T. Lu T. . . . 30441 1 12 D. Craik D. J. . . 30441 1 13 O. Franco O. L. . . 30441 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30441 _Assembly.ID 1 _Assembly.Name PaDBS1R7 _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 . . . . . . 30441 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30441 _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 ; PMARNKPKILKRILAKIFK ; _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 2272.948 _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 30441 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 . 30441 1 2 . MET . 30441 1 3 . ALA . 30441 1 4 . ARG . 30441 1 5 . ASN . 30441 1 6 . LYS . 30441 1 7 . PRO . 30441 1 8 . LYS . 30441 1 9 . ILE . 30441 1 10 . LEU . 30441 1 11 . LYS . 30441 1 12 . ARG . 30441 1 13 . ILE . 30441 1 14 . LEU . 30441 1 15 . ALA . 30441 1 16 . LYS . 30441 1 17 . ILE . 30441 1 18 . PHE . 30441 1 19 . LYS . 30441 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 30441 1 . MET 2 2 30441 1 . ALA 3 3 30441 1 . ARG 4 4 30441 1 . ASN 5 5 30441 1 . LYS 6 6 30441 1 . PRO 7 7 30441 1 . LYS 8 8 30441 1 . ILE 9 9 30441 1 . LEU 10 10 30441 1 . LYS 11 11 30441 1 . ARG 12 12 30441 1 . ILE 13 13 30441 1 . LEU 14 14 30441 1 . ALA 15 15 30441 1 . LYS 16 16 30441 1 . ILE 17 17 30441 1 . PHE 18 18 30441 1 . LYS 19 19 30441 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 30441 _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 . . . . . . . . . . . . . 30441 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 30441 _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' . . . . . . . . . . . . . . . . 30441 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30441 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM na PaDBS1R7, 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 PaDBS1R7 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30441 1 2 TFE 'natural abundance' . . . . . . 30 . . % . . . . 30441 1 3 H2O 'natural abundance' . . . . . . 60 . . % . . . . 30441 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30441 1 5 DSS 'natural abundance' . . . . . . 10 . . % . . . . 30441 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 30441 _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 30441 1 pressure 1 . atm 30441 1 temperature 298 . K 30441 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30441 _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 . . 30441 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30441 1 . 'peak picking' 30441 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30441 _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' . . 30441 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 30441 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30441 _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' . . 30441 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30441 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30441 _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' . . 30441 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30441 4 . 'structure calculation' 30441 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 30441 _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 30441 _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 . . . 30441 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 30441 _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 . . . . . . . . . . . . . . . . 30441 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30441 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30441 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30441 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 30441 _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 . . . . . 30441 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30441 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30441 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 30441 _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' . . . 30441 1 2 '2D 1H-1H NOESY' . . . 30441 1 3 '2D 1H-15N HSQC' . . . 30441 1 4 '2D 1H-13C HSQC' . . . 30441 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 4.366 0.001 . . . . . . A 1 PRO HA . 30441 1 2 . 1 1 1 1 PRO HB2 H 1 2.448 0.003 . . . . . . A 1 PRO HB2 . 30441 1 3 . 1 1 1 1 PRO HB3 H 1 1.993 0.001 . . . . . . A 1 PRO HB3 . 30441 1 4 . 1 1 1 1 PRO HG2 H 1 2.046 0.001 . . . . . . A 1 PRO HG2 . 30441 1 5 . 1 1 1 1 PRO HG3 H 1 2.018 0.000 . . . . . . A 1 PRO HG3 . 30441 1 6 . 1 1 1 1 PRO HD2 H 1 3.393 0.001 . . . . . . A 1 PRO HD2 . 30441 1 7 . 1 1 1 1 PRO HD3 H 1 3.359 0.003 . . . . . . A 1 PRO HD3 . 30441 1 8 . 1 1 1 1 PRO CA C 13 62.226 0.000 . . . . . . A 1 PRO CA . 30441 1 9 . 1 1 2 2 MET H H 1 8.659 0.001 . . . . . . A 2 MET H . 30441 1 10 . 1 1 2 2 MET HA H 1 4.459 0.003 . . . . . . A 2 MET HA . 30441 1 11 . 1 1 2 2 MET HB2 H 1 2.049 0.002 . . . . . . A 2 MET HB2 . 30441 1 12 . 1 1 2 2 MET HB3 H 1 1.989 0.001 . . . . . . A 2 MET HB3 . 30441 1 13 . 1 1 2 2 MET HG2 H 1 2.569 0.005 . . . . . . A 2 MET HG2 . 30441 1 14 . 1 1 2 2 MET HG3 H 1 2.544 0.002 . . . . . . A 2 MET HG3 . 30441 1 15 . 1 1 2 2 MET HE1 H 1 2.028 0.020 . . . . . . A 2 MET HE1 . 30441 1 16 . 1 1 2 2 MET HE2 H 1 2.028 0.020 . . . . . . A 2 MET HE2 . 30441 1 17 . 1 1 2 2 MET HE3 H 1 2.028 0.020 . . . . . . A 2 MET HE3 . 30441 1 18 . 1 1 2 2 MET CA C 13 55.783 0.000 . . . . . . A 2 MET CA . 30441 1 19 . 1 1 2 2 MET CB C 13 33.132 0.008 . . . . . . A 2 MET CB . 30441 1 20 . 1 1 2 2 MET CG C 13 31.823 0.021 . . . . . . A 2 MET CG . 30441 1 21 . 1 1 2 2 MET CE C 13 16.598 0.000 . . . . . . A 2 MET CE . 30441 1 22 . 1 1 2 2 MET N N 15 119.847 0.000 . . . . . . A 2 MET N . 30441 1 23 . 1 1 3 3 ALA H H 1 8.312 0.003 . . . . . . A 3 ALA H . 30441 1 24 . 1 1 3 3 ALA HA H 1 4.293 0.004 . . . . . . A 3 ALA HA . 30441 1 25 . 1 1 3 3 ALA HB1 H 1 1.376 0.002 . . . . . . A 3 ALA HB1 . 30441 1 26 . 1 1 3 3 ALA HB2 H 1 1.376 0.002 . . . . . . A 3 ALA HB2 . 30441 1 27 . 1 1 3 3 ALA HB3 H 1 1.376 0.002 . . . . . . A 3 ALA HB3 . 30441 1 28 . 1 1 3 3 ALA CA C 13 52.560 0.000 . . . . . . A 3 ALA CA . 30441 1 29 . 1 1 3 3 ALA CB C 13 18.948 0.000 . . . . . . A 3 ALA CB . 30441 1 30 . 1 1 3 3 ALA N N 15 125.669 0.000 . . . . . . A 3 ALA N . 30441 1 31 . 1 1 4 4 ARG H H 1 8.183 0.002 . . . . . . A 4 ARG H . 30441 1 32 . 1 1 4 4 ARG HA H 1 4.268 0.011 . . . . . . A 4 ARG HA . 30441 1 33 . 1 1 4 4 ARG HB2 H 1 1.829 0.002 . . . . . . A 4 ARG HB2 . 30441 1 34 . 1 1 4 4 ARG HB3 H 1 1.744 0.002 . . . . . . A 4 ARG HB3 . 30441 1 35 . 1 1 4 4 ARG HG2 H 1 1.649 0.002 . . . . . . A 4 ARG HG2 . 30441 1 36 . 1 1 4 4 ARG HG3 H 1 1.613 0.001 . . . . . . A 4 ARG HG3 . 30441 1 37 . 1 1 4 4 ARG HD2 H 1 3.186 0.007 . . . . . . A 4 ARG HD2 . 30441 1 38 . 1 1 4 4 ARG HD3 H 1 3.144 0.007 . . . . . . A 4 ARG HD3 . 30441 1 39 . 1 1 4 4 ARG HE H 1 7.168 0.001 . . . . . . A 4 ARG HE . 30441 1 40 . 1 1 4 4 ARG CA C 13 55.663 0.000 . . . . . . A 4 ARG CA . 30441 1 41 . 1 1 4 4 ARG CB C 13 30.661 0.039 . . . . . . A 4 ARG CB . 30441 1 42 . 1 1 4 4 ARG CG C 13 27.079 0.000 . . . . . . A 4 ARG CG . 30441 1 43 . 1 1 4 4 ARG CD C 13 43.181 0.000 . . . . . . A 4 ARG CD . 30441 1 44 . 1 1 4 4 ARG N N 15 119.297 0.000 . . . . . . A 4 ARG N . 30441 1 45 . 1 1 5 5 ASN H H 1 8.164 0.003 . . . . . . A 5 ASN H . 30441 1 46 . 1 1 5 5 ASN HA H 1 4.725 0.012 . . . . . . A 5 ASN HA . 30441 1 47 . 1 1 5 5 ASN HB2 H 1 2.792 0.005 . . . . . . A 5 ASN HB2 . 30441 1 48 . 1 1 5 5 ASN HB3 H 1 2.739 0.003 . . . . . . A 5 ASN HB3 . 30441 1 49 . 1 1 5 5 ASN CA C 13 52.994 0.000 . . . . . . A 5 ASN CA . 30441 1 50 . 1 1 5 5 ASN CB C 13 38.715 0.010 . . . . . . A 5 ASN CB . 30441 1 51 . 1 1 5 5 ASN N N 15 117.723 0.000 . . . . . . A 5 ASN N . 30441 1 52 . 1 1 6 6 LYS H H 1 8.100 0.002 . . . . . . A 6 LYS H . 30441 1 53 . 1 1 6 6 LYS HA H 1 4.382 0.004 . . . . . . A 6 LYS HA . 30441 1 54 . 1 1 6 6 LYS HB2 H 1 1.835 0.003 . . . . . . A 6 LYS HB2 . 30441 1 55 . 1 1 6 6 LYS HB3 H 1 1.790 0.001 . . . . . . A 6 LYS HB3 . 30441 1 56 . 1 1 6 6 LYS HG2 H 1 1.514 0.002 . . . . . . A 6 LYS HG2 . 30441 1 57 . 1 1 6 6 LYS HG3 H 1 1.378 0.001 . . . . . . A 6 LYS HG3 . 30441 1 58 . 1 1 6 6 LYS HD2 H 1 1.697 0.002 . . . . . . A 6 LYS HD2 . 30441 1 59 . 1 1 6 6 LYS HD3 H 1 1.672 0.001 . . . . . . A 6 LYS HD3 . 30441 1 60 . 1 1 6 6 LYS HE2 H 1 2.971 0.001 . . . . . . A 6 LYS HE2 . 30441 1 61 . 1 1 6 6 LYS HE3 H 1 2.950 0.001 . . . . . . A 6 LYS HE3 . 30441 1 62 . 1 1 6 6 LYS CA C 13 57.547 0.000 . . . . . . A 6 LYS CA . 30441 1 63 . 1 1 6 6 LYS CB C 13 31.486 0.010 . . . . . . A 6 LYS CB . 30441 1 64 . 1 1 6 6 LYS CG C 13 25.149 0.000 . . . . . . A 6 LYS CG . 30441 1 65 . 1 1 6 6 LYS CD C 13 29.044 0.010 . . . . . . A 6 LYS CD . 30441 1 66 . 1 1 6 6 LYS CE C 13 41.956 0.004 . . . . . . A 6 LYS CE . 30441 1 67 . 1 1 6 6 LYS N N 15 121.383 0.000 . . . . . . A 6 LYS N . 30441 1 68 . 1 1 7 7 PRO HA H 1 4.311 0.002 . . . . . . A 7 PRO HA . 30441 1 69 . 1 1 7 7 PRO HB2 H 1 2.303 0.001 . . . . . . A 7 PRO HB2 . 30441 1 70 . 1 1 7 7 PRO HB3 H 1 1.857 0.002 . . . . . . A 7 PRO HB3 . 30441 1 71 . 1 1 7 7 PRO HG2 H 1 2.067 0.002 . . . . . . A 7 PRO HG2 . 30441 1 72 . 1 1 7 7 PRO HG3 H 1 1.970 0.002 . . . . . . A 7 PRO HG3 . 30441 1 73 . 1 1 7 7 PRO HD2 H 1 3.734 0.001 . . . . . . A 7 PRO HD2 . 30441 1 74 . 1 1 7 7 PRO HD3 H 1 3.654 0.002 . . . . . . A 7 PRO HD3 . 30441 1 75 . 1 1 7 7 PRO CA C 13 64.877 0.000 . . . . . . A 7 PRO CA . 30441 1 76 . 1 1 8 8 LYS H H 1 7.852 0.001 . . . . . . A 8 LYS H . 30441 1 77 . 1 1 8 8 LYS HA H 1 4.042 0.001 . . . . . . A 8 LYS HA . 30441 1 78 . 1 1 8 8 LYS HB2 H 1 1.871 0.002 . . . . . . A 8 LYS HB2 . 30441 1 79 . 1 1 8 8 LYS HB3 H 1 1.824 0.001 . . . . . . A 8 LYS HB3 . 30441 1 80 . 1 1 8 8 LYS HG2 H 1 1.406 0.000 . . . . . . A 8 LYS HG2 . 30441 1 81 . 1 1 8 8 LYS HG3 H 1 1.541 0.000 . . . . . . A 8 LYS HG3 . 30441 1 82 . 1 1 8 8 LYS HD2 H 1 1.672 0.002 . . . . . . A 8 LYS HD2 . 30441 1 83 . 1 1 8 8 LYS HD3 H 1 1.698 0.000 . . . . . . A 8 LYS HD3 . 30441 1 84 . 1 1 8 8 LYS CA C 13 58.730 0.000 . . . . . . A 8 LYS CA . 30441 1 85 . 1 1 8 8 LYS CB C 13 32.133 0.003 . . . . . . A 8 LYS CB . 30441 1 86 . 1 1 8 8 LYS CG C 13 25.307 0.003 . . . . . . A 8 LYS CG . 30441 1 87 . 1 1 8 8 LYS CD C 13 29.221 0.003 . . . . . . A 8 LYS CD . 30441 1 88 . 1 1 8 8 LYS N N 15 119.951 0.000 . . . . . . A 8 LYS N . 30441 1 89 . 1 1 9 9 ILE H H 1 7.619 0.001 . . . . . . A 9 ILE H . 30441 1 90 . 1 1 9 9 ILE HA H 1 3.890 0.001 . . . . . . A 9 ILE HA . 30441 1 91 . 1 1 9 9 ILE HB H 1 1.962 0.001 . . . . . . A 9 ILE HB . 30441 1 92 . 1 1 9 9 ILE HG12 H 1 1.173 0.001 . . . . . . A 9 ILE HG12 . 30441 1 93 . 1 1 9 9 ILE HG21 H 1 0.902 0.002 . . . . . . A 9 ILE HG21 . 30441 1 94 . 1 1 9 9 ILE HG22 H 1 0.902 0.002 . . . . . . A 9 ILE HG22 . 30441 1 95 . 1 1 9 9 ILE HG23 H 1 0.902 0.002 . . . . . . A 9 ILE HG23 . 30441 1 96 . 1 1 9 9 ILE HD11 H 1 0.828 0.002 . . . . . . A 9 ILE HD11 . 30441 1 97 . 1 1 9 9 ILE HD12 H 1 0.828 0.002 . . . . . . A 9 ILE HD12 . 30441 1 98 . 1 1 9 9 ILE HD13 H 1 0.828 0.002 . . . . . . A 9 ILE HD13 . 30441 1 99 . 1 1 9 9 ILE CA C 13 61.929 0.000 . . . . . . A 9 ILE CA . 30441 1 100 . 1 1 9 9 ILE CB C 13 38.232 0.000 . . . . . . A 9 ILE CB . 30441 1 101 . 1 1 9 9 ILE CG1 C 13 28.127 0.000 . . . . . . A 9 ILE CG1 . 30441 1 102 . 1 1 9 9 ILE CG2 C 13 16.910 0.000 . . . . . . A 9 ILE CG2 . 30441 1 103 . 1 1 9 9 ILE CD1 C 13 12.381 0.000 . . . . . . A 9 ILE CD1 . 30441 1 104 . 1 1 9 9 ILE N N 15 116.461 0.000 . . . . . . A 9 ILE N . 30441 1 105 . 1 1 10 10 LEU H H 1 7.833 0.001 . . . . . . A 10 LEU H . 30441 1 106 . 1 1 10 10 LEU HA H 1 4.066 0.002 . . . . . . A 10 LEU HA . 30441 1 107 . 1 1 10 10 LEU HB2 H 1 1.645 0.000 . . . . . . A 10 LEU HB2 . 30441 1 108 . 1 1 10 10 LEU HB3 H 1 1.631 0.002 . . . . . . A 10 LEU HB3 . 30441 1 109 . 1 1 10 10 LEU HG H 1 1.605 0.001 . . . . . . A 10 LEU HG . 30441 1 110 . 1 1 10 10 LEU HD11 H 1 0.883 0.003 . . . . . . A 10 LEU HD11 . 30441 1 111 . 1 1 10 10 LEU HD12 H 1 0.883 0.003 . . . . . . A 10 LEU HD12 . 30441 1 112 . 1 1 10 10 LEU HD13 H 1 0.883 0.003 . . . . . . A 10 LEU HD13 . 30441 1 113 . 1 1 10 10 LEU HD21 H 1 0.840 0.001 . . . . . . A 10 LEU HD21 . 30441 1 114 . 1 1 10 10 LEU HD22 H 1 0.840 0.001 . . . . . . A 10 LEU HD22 . 30441 1 115 . 1 1 10 10 LEU HD23 H 1 0.840 0.001 . . . . . . A 10 LEU HD23 . 30441 1 116 . 1 1 10 10 LEU CA C 13 57.748 0.000 . . . . . . A 10 LEU CA . 30441 1 117 . 1 1 10 10 LEU CB C 13 41.800 0.007 . . . . . . A 10 LEU CB . 30441 1 118 . 1 1 10 10 LEU CG C 13 27.322 0.000 . . . . . . A 10 LEU CG . 30441 1 119 . 1 1 10 10 LEU CD1 C 13 23.521 0.000 . . . . . . A 10 LEU CD1 . 30441 1 120 . 1 1 10 10 LEU CD2 C 13 24.972 0.000 . . . . . . A 10 LEU CD2 . 30441 1 121 . 1 1 10 10 LEU N N 15 120.807 0.000 . . . . . . A 10 LEU N . 30441 1 122 . 1 1 11 11 LYS H H 1 7.861 0.001 . . . . . . A 11 LYS H . 30441 1 123 . 1 1 11 11 LYS HA H 1 3.891 0.002 . . . . . . A 11 LYS HA . 30441 1 124 . 1 1 11 11 LYS HB2 H 1 1.872 0.002 . . . . . . A 11 LYS HB2 . 30441 1 125 . 1 1 11 11 LYS HB3 H 1 1.826 0.001 . . . . . . A 11 LYS HB3 . 30441 1 126 . 1 1 11 11 LYS HG2 H 1 1.538 0.008 . . . . . . A 11 LYS HG2 . 30441 1 127 . 1 1 11 11 LYS HG3 H 1 1.403 0.002 . . . . . . A 11 LYS HG3 . 30441 1 128 . 1 1 11 11 LYS HD2 H 1 1.688 0.001 . . . . . . A 11 LYS HD2 . 30441 1 129 . 1 1 11 11 LYS HD3 H 1 1.671 0.001 . . . . . . A 11 LYS HD3 . 30441 1 130 . 1 1 11 11 LYS HE2 H 1 2.984 0.000 . . . . . . A 11 LYS HE2 . 30441 1 131 . 1 1 11 11 LYS HE3 H 1 2.964 0.001 . . . . . . A 11 LYS HE3 . 30441 1 132 . 1 1 11 11 LYS CA C 13 60.040 0.000 . . . . . . A 11 LYS CA . 30441 1 133 . 1 1 11 11 LYS CB C 13 32.303 0.000 . . . . . . A 11 LYS CB . 30441 1 134 . 1 1 11 11 LYS CG C 13 25.522 0.002 . . . . . . A 11 LYS CG . 30441 1 135 . 1 1 11 11 LYS CD C 13 29.415 0.007 . . . . . . A 11 LYS CD . 30441 1 136 . 1 1 11 11 LYS CE C 13 42.221 0.000 . . . . . . A 11 LYS CE . 30441 1 137 . 1 1 11 11 LYS N N 15 118.206 0.000 . . . . . . A 11 LYS N . 30441 1 138 . 1 1 12 12 ARG H H 1 7.506 0.003 . . . . . . A 12 ARG H . 30441 1 139 . 1 1 12 12 ARG HA H 1 4.068 0.001 . . . . . . A 12 ARG HA . 30441 1 140 . 1 1 12 12 ARG HB2 H 1 1.959 0.004 . . . . . . A 12 ARG HB2 . 30441 1 141 . 1 1 12 12 ARG HB3 H 1 1.770 0.005 . . . . . . A 12 ARG HB3 . 30441 1 142 . 1 1 12 12 ARG HG2 H 1 1.636 0.001 . . . . . . A 12 ARG HG2 . 30441 1 143 . 1 1 12 12 ARG HG3 H 1 1.671 0.001 . . . . . . A 12 ARG HG3 . 30441 1 144 . 1 1 12 12 ARG HD2 H 1 3.126 0.000 . . . . . . A 12 ARG HD2 . 30441 1 145 . 1 1 12 12 ARG HD3 H 1 3.151 0.001 . . . . . . A 12 ARG HD3 . 30441 1 146 . 1 1 12 12 ARG HE H 1 7.187 0.001 . . . . . . A 12 ARG HE . 30441 1 147 . 1 1 12 12 ARG CA C 13 58.769 0.000 . . . . . . A 12 ARG CA . 30441 1 148 . 1 1 12 12 ARG CB C 13 30.043 0.000 . . . . . . A 12 ARG CB . 30441 1 149 . 1 1 12 12 ARG CG C 13 27.261 0.006 . . . . . . A 12 ARG CG . 30441 1 150 . 1 1 12 12 ARG CD C 13 43.005 0.004 . . . . . . A 12 ARG CD . 30441 1 151 . 1 1 12 12 ARG N N 15 117.082 0.000 . . . . . . A 12 ARG N . 30441 1 152 . 1 1 13 13 ILE H H 1 7.844 0.007 . . . . . . A 13 ILE H . 30441 1 153 . 1 1 13 13 ILE HA H 1 3.734 0.002 . . . . . . A 13 ILE HA . 30441 1 154 . 1 1 13 13 ILE HB H 1 1.965 0.001 . . . . . . A 13 ILE HB . 30441 1 155 . 1 1 13 13 ILE HG12 H 1 1.091 0.002 . . . . . . A 13 ILE HG12 . 30441 1 156 . 1 1 13 13 ILE HG21 H 1 0.859 0.005 . . . . . . A 13 ILE HG21 . 30441 1 157 . 1 1 13 13 ILE HG22 H 1 0.859 0.005 . . . . . . A 13 ILE HG22 . 30441 1 158 . 1 1 13 13 ILE HG23 H 1 0.859 0.005 . . . . . . A 13 ILE HG23 . 30441 1 159 . 1 1 13 13 ILE HD11 H 1 0.793 0.003 . . . . . . A 13 ILE HD11 . 30441 1 160 . 1 1 13 13 ILE HD12 H 1 0.793 0.003 . . . . . . A 13 ILE HD12 . 30441 1 161 . 1 1 13 13 ILE HD13 H 1 0.793 0.003 . . . . . . A 13 ILE HD13 . 30441 1 162 . 1 1 13 13 ILE CA C 13 64.768 0.000 . . . . . . A 13 ILE CA . 30441 1 163 . 1 1 13 13 ILE CB C 13 38.408 0.000 . . . . . . A 13 ILE CB . 30441 1 164 . 1 1 13 13 ILE CG1 C 13 28.388 0.000 . . . . . . A 13 ILE CG1 . 30441 1 165 . 1 1 13 13 ILE CG2 C 13 16.331 0.000 . . . . . . A 13 ILE CG2 . 30441 1 166 . 1 1 13 13 ILE CD1 C 13 12.357 0.000 . . . . . . A 13 ILE CD1 . 30441 1 167 . 1 1 13 13 ILE N N 15 116.562 0.000 . . . . . . A 13 ILE N . 30441 1 168 . 1 1 14 14 LEU H H 1 8.384 0.002 . . . . . . A 14 LEU H . 30441 1 169 . 1 1 14 14 LEU HA H 1 4.075 0.001 . . . . . . A 14 LEU HA . 30441 1 170 . 1 1 14 14 LEU HB2 H 1 1.859 0.002 . . . . . . A 14 LEU HB2 . 30441 1 171 . 1 1 14 14 LEU HB3 H 1 1.825 0.002 . . . . . . A 14 LEU HB3 . 30441 1 172 . 1 1 14 14 LEU HG H 1 1.487 0.001 . . . . . . A 14 LEU HG . 30441 1 173 . 1 1 14 14 LEU CA C 13 57.765 0.000 . . . . . . A 14 LEU CA . 30441 1 174 . 1 1 14 14 LEU CB C 13 41.430 0.000 . . . . . . A 14 LEU CB . 30441 1 175 . 1 1 14 14 LEU CG C 13 24.910 0.000 . . . . . . A 14 LEU CG . 30441 1 176 . 1 1 14 14 LEU N N 15 119.051 0.000 . . . . . . A 14 LEU N . 30441 1 177 . 1 1 15 15 ALA H H 1 7.723 0.004 . . . . . . A 15 ALA H . 30441 1 178 . 1 1 15 15 ALA HA H 1 4.137 0.008 . . . . . . A 15 ALA HA . 30441 1 179 . 1 1 15 15 ALA HB1 H 1 1.479 0.001 . . . . . . A 15 ALA HB1 . 30441 1 180 . 1 1 15 15 ALA HB2 H 1 1.479 0.001 . . . . . . A 15 ALA HB2 . 30441 1 181 . 1 1 15 15 ALA HB3 H 1 1.479 0.001 . . . . . . A 15 ALA HB3 . 30441 1 182 . 1 1 15 15 ALA CA C 13 54.444 0.000 . . . . . . A 15 ALA CA . 30441 1 183 . 1 1 15 15 ALA CB C 13 18.115 0.000 . . . . . . A 15 ALA CB . 30441 1 184 . 1 1 15 15 ALA N N 15 118.911 0.000 . . . . . . A 15 ALA N . 30441 1 185 . 1 1 16 16 LYS H H 1 7.609 0.005 . . . . . . A 16 LYS H . 30441 1 186 . 1 1 16 16 LYS HA H 1 4.139 0.005 . . . . . . A 16 LYS HA . 30441 1 187 . 1 1 16 16 LYS HB2 H 1 1.987 0.000 . . . . . . A 16 LYS HB2 . 30441 1 188 . 1 1 16 16 LYS HB3 H 1 1.928 0.003 . . . . . . A 16 LYS HB3 . 30441 1 189 . 1 1 16 16 LYS HG2 H 1 1.441 0.000 . . . . . . A 16 LYS HG2 . 30441 1 190 . 1 1 16 16 LYS HG3 H 1 1.524 0.000 . . . . . . A 16 LYS HG3 . 30441 1 191 . 1 1 16 16 LYS HD2 H 1 1.681 0.000 . . . . . . A 16 LYS HD2 . 30441 1 192 . 1 1 16 16 LYS HD3 H 1 1.651 0.000 . . . . . . A 16 LYS HD3 . 30441 1 193 . 1 1 16 16 LYS HE2 H 1 2.965 0.001 . . . . . . A 16 LYS HE2 . 30441 1 194 . 1 1 16 16 LYS HE3 H 1 2.935 0.000 . . . . . . A 16 LYS HE3 . 30441 1 195 . 1 1 16 16 LYS CA C 13 57.754 0.000 . . . . . . A 16 LYS CA . 30441 1 196 . 1 1 16 16 LYS CB C 13 32.340 0.005 . . . . . . A 16 LYS CB . 30441 1 197 . 1 1 16 16 LYS CG C 13 24.823 0.007 . . . . . . A 16 LYS CG . 30441 1 198 . 1 1 16 16 LYS CD C 13 28.755 0.002 . . . . . . A 16 LYS CD . 30441 1 199 . 1 1 16 16 LYS CE C 13 41.670 0.000 . . . . . . A 16 LYS CE . 30441 1 200 . 1 1 16 16 LYS N N 15 118.190 0.000 . . . . . . A 16 LYS N . 30441 1 201 . 1 1 17 17 ILE H H 1 7.716 0.003 . . . . . . A 17 ILE H . 30441 1 202 . 1 1 17 17 ILE HA H 1 3.854 0.011 . . . . . . A 17 ILE HA . 30441 1 203 . 1 1 17 17 ILE HB H 1 1.632 0.001 . . . . . . A 17 ILE HB . 30441 1 204 . 1 1 17 17 ILE HG12 H 1 1.022 0.002 . . . . . . A 17 ILE HG12 . 30441 1 205 . 1 1 17 17 ILE HG13 H 1 0.682 0.003 . . . . . . A 17 ILE HG13 . 30441 1 206 . 1 1 17 17 ILE HG21 H 1 0.411 0.003 . . . . . . A 17 ILE HG21 . 30441 1 207 . 1 1 17 17 ILE HG22 H 1 0.411 0.003 . . . . . . A 17 ILE HG22 . 30441 1 208 . 1 1 17 17 ILE HG23 H 1 0.411 0.003 . . . . . . A 17 ILE HG23 . 30441 1 209 . 1 1 17 17 ILE HD11 H 1 0.387 0.001 . . . . . . A 17 ILE HD11 . 30441 1 210 . 1 1 17 17 ILE HD12 H 1 0.387 0.001 . . . . . . A 17 ILE HD12 . 30441 1 211 . 1 1 17 17 ILE HD13 H 1 0.387 0.001 . . . . . . A 17 ILE HD13 . 30441 1 212 . 1 1 17 17 ILE CA C 13 63.390 0.000 . . . . . . A 17 ILE CA . 30441 1 213 . 1 1 17 17 ILE CB C 13 41.528 0.000 . . . . . . A 17 ILE CB . 30441 1 214 . 1 1 17 17 ILE CG1 C 13 27.303 0.000 . . . . . . A 17 ILE CG1 . 30441 1 215 . 1 1 17 17 ILE CG2 C 13 16.293 0.000 . . . . . . A 17 ILE CG2 . 30441 1 216 . 1 1 17 17 ILE CD1 C 13 16.238 0.000 . . . . . . A 17 ILE CD1 . 30441 1 217 . 1 1 17 17 ILE N N 15 117.133 0.000 . . . . . . A 17 ILE N . 30441 1 218 . 1 1 18 18 PHE H H 1 8.043 0.002 . . . . . . A 18 PHE H . 30441 1 219 . 1 1 18 18 PHE HA H 1 4.593 0.005 . . . . . . A 18 PHE HA . 30441 1 220 . 1 1 18 18 PHE HB2 H 1 3.210 0.001 . . . . . . A 18 PHE HB2 . 30441 1 221 . 1 1 18 18 PHE HB3 H 1 2.913 0.005 . . . . . . A 18 PHE HB3 . 30441 1 222 . 1 1 18 18 PHE CA C 13 58.200 0.000 . . . . . . A 18 PHE CA . 30441 1 223 . 1 1 18 18 PHE CB C 13 38.972 0.019 . . . . . . A 18 PHE CB . 30441 1 224 . 1 1 18 18 PHE N N 15 118.762 0.000 . . . . . . A 18 PHE N . 30441 1 225 . 1 1 19 19 LYS H H 1 7.653 0.003 . . . . . . A 19 LYS H . 30441 1 226 . 1 1 19 19 LYS HA H 1 4.263 0.005 . . . . . . A 19 LYS HA . 30441 1 227 . 1 1 19 19 LYS HB2 H 1 1.851 0.001 . . . . . . A 19 LYS HB2 . 30441 1 228 . 1 1 19 19 LYS HB3 H 1 1.907 0.001 . . . . . . A 19 LYS HB3 . 30441 1 229 . 1 1 19 19 LYS HG2 H 1 1.426 0.001 . . . . . . A 19 LYS HG2 . 30441 1 230 . 1 1 19 19 LYS HG3 H 1 1.386 0.001 . . . . . . A 19 LYS HG3 . 30441 1 231 . 1 1 19 19 LYS HD2 H 1 1.663 0.000 . . . . . . A 19 LYS HD2 . 30441 1 232 . 1 1 19 19 LYS HD3 H 1 1.687 0.001 . . . . . . A 19 LYS HD3 . 30441 1 233 . 1 1 19 19 LYS HE2 H 1 2.969 0.001 . . . . . . A 19 LYS HE2 . 30441 1 234 . 1 1 19 19 LYS HE3 H 1 2.996 0.000 . . . . . . A 19 LYS HE3 . 30441 1 235 . 1 1 19 19 LYS CA C 13 56.372 0.000 . . . . . . A 19 LYS CA . 30441 1 236 . 1 1 19 19 LYS CB C 13 32.036 0.002 . . . . . . A 19 LYS CB . 30441 1 237 . 1 1 19 19 LYS CG C 13 24.614 0.000 . . . . . . A 19 LYS CG . 30441 1 238 . 1 1 19 19 LYS CD C 13 28.905 0.003 . . . . . . A 19 LYS CD . 30441 1 239 . 1 1 19 19 LYS CE C 13 41.909 0.001 . . . . . . A 19 LYS CE . 30441 1 240 . 1 1 19 19 LYS N N 15 121.377 0.000 . . . . . . A 19 LYS N . 30441 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 30441 _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 4.462 8.658 1 T 1.923e+06 0.00e+00 a 0 20 18 0 2 4.366 3.391 1 T 7.140e+05 0.00e+00 a 0 4 13 0 3 4.367 3.360 1 T 5.528e+05 0.00e+00 a 0 4 14 0 4 4.295 8.310 1 T 9.946e+05 0.00e+00 a 0 39 37 0 5 4.262 8.183 1 T 2.001e+06 0.00e+00 a 0 49 47 0 6 4.734 8.162 1 T 8.817e+05 0.00e+00 a 0 76 74 0 7 4.382 8.100 1 T 1.394e+06 0.00e+00 a 0 91 89 0 8 4.309 3.735 1 T 3.767e+05 0.00e+00 a 0 117 126 0 9 4.310 3.654 1 T 2.742e+05 0.00e+00 a 0 117 127 0 10 4.041 7.852 1 T 8.324e+05 0.00e+00 a 0 133 131 0 11 3.891 7.619 1 T 1.553e+06 0.00e+00 a 0 159 157 0 12 4.067 7.833 1 T 6.481e+05 0.00e+00 a 0 180 178 0 13 3.893 7.861 1 T 6.851e+05 0.00e+00 a 0 202 200 0 14 4.068 7.506 1 T 1.214e+06 0.00e+00 a 0 228 226 0 15 4.593 8.043 1 T 7.037e+05 0.00e+00 a 0 355 353 0 16 4.267 7.652 1 T 2.295e+06 0.00e+00 a 0 378 376 0 17 3.861 7.715 1 T 1.568e+06 0.00e+00 a 0 334 332 0 18 3.735 7.841 1 T 8.804e+05 0.00e+00 a 0 255 253 0 19 4.075 8.383 1 T 4.791e+05 0.00e+00 a 0 276 274 0 20 4.143 7.721 1 T 4.523e+05 0.00e+00 a 0 298 296 0 21 4.143 7.607 1 T 1.514e+06 0.00e+00 a 0 308 306 0 22 4.312 2.303 1 T 3.667e+05 0.00e+00 a 0 117 119 0 23 4.311 2.066 1 T 3.243e+05 0.00e+00 a 0 117 123 0 24 4.311 1.969 1 T 2.693e+05 0.00e+00 a 0 117 124 0 25 4.312 1.856 1 T 2.426e+05 0.00e+00 a 0 117 120 0 26 4.366 2.448 1 T 5.000e+05 0.00e+00 a 0 4 6 0 27 4.366 2.047 1 T 3.713e+05 0.00e+00 a 0 4 10 0 28 4.366 2.017 1 T 5.069e+05 0.00e+00 a 0 4 11 0 29 4.364 1.992 1 T 3.640e+05 0.00e+00 a 0 4 7 0 31 4.721 8.658 1 T 2.194e+05 0.00e+00 a 0 0 0 0 32 4.263 7.169 1 T 2.362e+05 0.00e+00 a 0 49 63 0 33 4.067 7.187 1 T 2.167e+05 0.00e+00 a 0 228 242 0 34 6.760 7.430 1 T 2.026e+06 0.00e+00 a 0 0 0 0 35 2.574 8.657 1 T 1.120e+06 0.00e+00 a 0 26 18 0 36 2.547 8.659 1 T 1.317e+06 0.00e+00 a 0 27 18 0 37 2.049 8.659 1 T 5.742e+05 0.00e+00 a 0 22 18 0 38 2.017 8.659 1 T 8.657e+05 0.00e+00 a 0 30 18 0 39 1.989 8.658 1 T 7.338e+05 0.00e+00 a 0 23 18 0 40 1.378 8.313 1 T 3.599e+06 0.00e+00 a 0 40 37 0 41 3.393 2.449 1 T 4.897e+05 0.00e+00 a 0 13 6 0 42 3.363 2.449 1 T 3.991e+05 0.00e+00 a 0 14 6 0 43 3.392 2.047 1 T 5.036e+05 0.00e+00 a 0 13 10 0 44 3.393 2.018 1 T 1.582e+06 0.00e+00 a 0 13 11 0 45 3.393 1.992 1 T 5.984e+05 0.00e+00 a 0 13 7 0 46 3.363 2.047 1 T 5.334e+05 0.00e+00 a 0 14 10 0 47 3.363 2.018 1 T 1.455e+06 0.00e+00 a 0 14 11 0 48 3.363 1.992 1 T 5.566e+05 0.00e+00 a 0 14 7 0 49 2.451 3.396 1 T 5.181e+05 0.00e+00 a 0 6 13 0 50 2.451 3.357 1 T 3.430e+05 0.00e+00 a 0 6 14 0 51 2.046 3.395 1 T 7.122e+05 0.00e+00 a 0 10 13 0 52 2.017 3.394 1 T 1.087e+06 0.00e+00 a 0 11 13 0 53 1.994 3.395 1 T 9.725e+05 0.00e+00 a 0 7 13 0 54 2.045 3.357 1 T 7.050e+05 0.00e+00 a 0 10 14 0 55 2.018 3.356 1 T 8.933e+05 0.00e+00 a 0 11 14 0 56 1.993 3.358 1 T 5.082e+05 0.00e+00 a 0 7 14 0 57 3.188 8.183 1 T 2.582e+05 0.00e+00 a 0 59 47 0 58 3.148 8.183 1 T 2.553e+05 0.00e+00 a 0 60 47 0 59 1.828 8.183 1 T 4.979e+05 0.00e+00 a 0 51 47 0 60 1.745 8.182 1 T 7.001e+05 0.00e+00 a 0 52 47 0 61 1.647 8.182 1 T 6.249e+05 0.00e+00 a 0 55 47 0 62 1.614 8.182 1 T 6.252e+05 0.00e+00 a 0 56 47 0 63 2.789 8.164 1 T 1.473e+06 0.00e+00 a 0 78 74 0 64 2.738 8.164 1 T 1.628e+06 0.00e+00 a 0 79 74 0 65 1.833 8.100 1 T 5.302e+05 0.00e+00 a 0 93 89 0 66 1.789 8.100 1 T 5.630e+05 0.00e+00 a 0 94 89 0 67 1.698 8.100 1 T 1.667e+05 0.00e+00 a 0 101 89 0 68 1.672 8.099 1 T 1.625e+05 0.00e+00 a 0 102 89 0 69 1.514 8.100 1 T 2.090e+05 0.00e+00 a 0 97 89 0 70 1.377 8.100 1 T 2.175e+05 0.00e+00 a 0 98 89 0 71 3.735 2.302 1 T 1.827e+05 0.00e+00 a 0 126 119 0 72 3.654 2.303 1 T 2.251e+05 0.00e+00 a 0 127 119 0 73 3.735 2.064 1 T 2.517e+05 0.00e+00 a 0 126 123 0 74 3.654 2.066 1 T 2.577e+05 0.00e+00 a 0 127 123 0 75 3.735 1.969 1 T 5.687e+05 0.00e+00 a 0 126 124 0 76 3.654 1.968 1 T 1.736e+05 0.00e+00 a 0 127 124 0 77 3.736 1.856 1 T 2.144e+05 0.00e+00 a 0 126 120 0 78 3.655 1.856 1 T 1.937e+05 0.00e+00 a 0 127 120 0 79 2.305 3.734 1 T 2.244e+05 0.00e+00 a 0 119 126 0 80 2.304 3.655 1 T 2.320e+05 0.00e+00 a 0 119 127 0 81 2.067 3.652 1 T 3.093e+05 0.00e+00 a 0 123 127 0 82 2.069 3.732 1 T 2.194e+05 0.00e+00 a 0 123 126 0 83 1.973 3.653 1 T 1.840e+05 0.00e+00 a 0 124 127 0 84 1.969 3.734 1 T 8.773e+05 0.00e+00 a 0 124 126 0 85 1.860 3.653 1 T 1.763e+05 0.00e+00 a 0 120 127 0 86 1.856 3.734 1 T 2.358e+05 0.00e+00 a 0 120 126 0 87 1.869 7.852 1 T 4.071e+05 0.00e+00 a 0 135 131 0 88 1.823 7.852 1 T 4.610e+05 0.00e+00 a 0 136 131 0 89 1.698 7.853 1 T 1.432e+05 0.00e+00 a 0 144 131 0 90 1.673 7.853 1 T 1.479e+05 0.00e+00 a 0 143 131 0 91 1.542 7.852 1 T 1.819e+05 0.00e+00 a 0 140 131 0 92 1.406 7.854 1 T 2.105e+05 0.00e+00 a 0 139 131 0 94 1.174 7.619 1 T 6.354e+04 0.00e+00 a 0 168 157 0 95 0.904 7.618 1 T 3.084e+05 0.00e+00 a 0 162 157 0 96 0.828 7.619 1 T 6.838e+04 0.00e+00 a 0 171 157 0 97 1.962 7.619 1 T 6.776e+05 0.00e+00 a 0 161 157 0 100 1.605 7.833 1 T 3.006e+05 0.00e+00 a 0 186 178 0 101 0.885 7.833 1 T 2.048e+05 0.00e+00 a 0 187 178 0 102 0.840 7.833 1 T 1.890e+05 0.00e+00 a 0 188 178 0 103 1.633 7.833 1 T 5.626e+05 0.00e+00 a 0 183 178 0 104 1.645 7.833 1 T 4.809e+05 0.00e+00 a 0 182 178 0 105 2.971 8.099 1 T 2.355e+04 0.00e+00 a 0 105 89 0 106 2.950 8.099 1 T 2.869e+04 0.00e+00 a 0 106 89 0 107 1.871 7.861 1 T 4.217e+05 0.00e+00 a 0 204 200 0 108 1.825 7.861 1 T 3.512e+05 0.00e+00 a 0 205 200 0 109 1.688 7.860 1 T 1.364e+05 0.00e+00 a 0 212 200 0 110 1.672 7.861 1 T 1.263e+05 0.00e+00 a 0 213 200 0 111 1.541 7.861 1 T 1.659e+05 0.00e+00 a 0 208 200 0 112 1.405 7.860 1 T 1.911e+05 0.00e+00 a 0 209 200 0 113 3.152 7.506 1 T 1.104e+05 0.00e+00 a 0 239 226 0 114 3.126 7.506 1 T 1.107e+05 0.00e+00 a 0 238 226 0 115 1.964 7.505 1 T 5.431e+05 0.00e+00 a 0 230 226 0 116 1.768 7.505 1 T 2.072e+05 0.00e+00 a 0 231 226 0 117 1.671 7.505 1 T 3.322e+05 0.00e+00 a 0 235 226 0 118 1.636 7.505 1 T 2.843e+05 0.00e+00 a 0 234 226 0 119 1.964 7.842 1 T 3.421e+05 0.00e+00 a 0 257 253 0 120 1.092 7.841 1 T 5.181e+04 0.00e+00 a 0 264 253 0 121 0.862 7.841 1 T 2.858e+05 0.00e+00 a 0 258 253 0 122 0.791 7.841 1 T 2.049e+04 0.00e+00 a 0 267 253 0 123 1.857 8.383 1 T 2.792e+05 0.00e+00 a 0 278 274 0 124 1.825 8.383 1 T 3.001e+05 0.00e+00 a 0 279 274 0 125 1.487 8.384 1 T 1.307e+05 0.00e+00 a 0 282 274 0 126 1.479 7.722 1 T 1.464e+06 0.00e+00 a 0 299 296 0 127 2.965 7.608 1 T 1.486e+05 0.00e+00 a 0 322 306 0 128 2.935 7.609 1 T 1.503e+05 0.00e+00 a 0 323 306 0 129 1.987 7.607 1 T 6.452e+05 0.00e+00 a 0 310 306 0 130 1.926 7.608 1 T 7.841e+05 0.00e+00 a 0 311 306 0 131 1.681 7.607 1 T 2.585e+05 0.00e+00 a 0 318 306 0 132 1.651 7.607 1 T 2.925e+05 0.00e+00 a 0 319 306 0 133 1.524 7.607 1 T 3.009e+05 0.00e+00 a 0 315 306 0 134 1.441 7.607 1 T 2.495e+05 0.00e+00 a 0 314 306 0 135 1.631 7.715 1 T 3.795e+05 0.00e+00 a 0 336 332 0 136 1.022 7.715 1 T 9.350e+04 0.00e+00 a 0 343 332 0 137 0.685 7.715 1 T 8.699e+04 0.00e+00 a 0 344 332 0 138 0.411 7.716 1 T 4.396e+05 0.00e+00 a 0 337 332 0 139 0.388 7.716 1 T 3.817e+05 0.00e+00 a 0 346 332 0 140 3.210 8.043 1 T 9.413e+05 0.00e+00 a 0 357 353 0 141 2.913 8.043 1 T 1.440e+06 0.00e+00 a 0 358 353 0 142 2.996 7.652 1 T 1.136e+05 0.00e+00 a 0 393 376 0 143 2.969 7.651 1 T 1.265e+05 0.00e+00 a 0 392 376 0 144 1.907 7.653 1 T 1.144e+06 0.00e+00 a 0 381 376 0 145 1.852 7.652 1 T 9.726e+05 0.00e+00 a 0 380 376 0 146 1.687 7.652 1 T 5.272e+05 0.00e+00 a 0 389 376 0 147 1.663 7.652 1 T 4.365e+05 0.00e+00 a 0 388 376 0 148 1.426 7.652 1 T 7.983e+05 0.00e+00 a 0 384 376 0 149 1.384 7.652 1 T 9.498e+05 0.00e+00 a 0 385 376 0 155 3.190 7.168 1 T 1.447e+06 0.00e+00 a 0 59 63 0 156 3.145 7.168 1 T 1.764e+06 0.00e+00 a 0 60 63 0 157 3.151 7.187 1 T 1.751e+06 0.00e+00 a 0 239 242 0 158 3.125 7.186 1 T 1.504e+06 0.00e+00 a 0 238 242 0 159 1.954 7.188 1 T 5.772e+05 0.00e+00 a 0 230 242 0 160 1.768 7.186 1 T 4.763e+05 0.00e+00 a 0 231 242 0 161 1.673 7.187 1 T 3.664e+05 0.00e+00 a 0 235 242 0 162 1.637 7.186 1 T 5.545e+05 0.00e+00 a 0 234 242 0 163 1.832 7.167 1 T 5.398e+05 0.00e+00 a 0 51 63 0 164 1.742 7.168 1 T 5.748e+05 0.00e+00 a 0 52 63 0 165 1.651 7.167 1 T 7.392e+05 0.00e+00 a 0 55 63 0 166 1.612 7.168 1 T 7.303e+05 0.00e+00 a 0 56 63 0 167 2.984 7.863 1 T 2.196e+04 0.00e+00 a 0 216 200 0 168 2.965 7.863 1 T 2.165e+04 0.00e+00 a 0 217 200 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 . . 30441 1 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30441 1 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30441 1 stop_ save_