data_30442 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30442 _Entry.Title ; TFE-induced NMR structure of an antimicrobial peptide (EcDBS1R5) derived from a mercury transporter protein (MerP - Escherichia coli) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-22 _Entry.Accession_date 2018-03-22 _Entry.Last_release_date 2018-03-27 _Entry.Original_release_date 2018-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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' 30442 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. . . 30442 2 L. Chan L. Y. . . 30442 3 E. Candido E. S. . . 30442 4 D. Craik D. J. . . 30442 5 O. Franco O. L. . . 30442 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30442 Antibiotics . 30442 'Antimicrobial peptide' . 30442 'Bacterial resistance' . 30442 'Drug design' . 30442 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30442 spectral_peak_list 1 30442 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 65 30442 '15N chemical shifts' 17 30442 '1H chemical shifts' 162 30442 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 . . 2018-11-09 . original BMRB . 30442 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CT4 . 30442 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30442 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A novel peptide derived from a mercuric ion transport protein (MerP - Escherichia coli) With pharmacological potential ; _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. . . 30442 1 2 E. Candido E. S. . . 30442 1 3 L. Chan L. Y. . . 30442 1 4 S. Rezende S. B. . . 30442 1 5 K. Oshiro K. G.N. . . 30442 1 6 M. Torres M. D.T. . . 30442 1 7 S. Ribeiro S. M. . . 30442 1 8 W. Porto W. F. . . 30442 1 9 T. Lu T. . . . 30442 1 10 C. 'de la Fuente-Nunez' C. . . . 30442 1 11 D. Craik D. J. . . 30442 1 12 O. Franco O. L. . . 30442 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30442 _Assembly.ID 1 _Assembly.Name EcDBS1R5 _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 . . . . . . 30442 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30442 _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 ; PMKKLKLALRLAAKIAPVW ; _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 . _Entity.Mutation 'synthetic construct' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2152.794 _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 'MerP protein' na 30442 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 . 30442 1 2 . MET . 30442 1 3 . LYS . 30442 1 4 . LYS . 30442 1 5 . LEU . 30442 1 6 . LYS . 30442 1 7 . LEU . 30442 1 8 . ALA . 30442 1 9 . LEU . 30442 1 10 . ARG . 30442 1 11 . LEU . 30442 1 12 . ALA . 30442 1 13 . ALA . 30442 1 14 . LYS . 30442 1 15 . ILE . 30442 1 16 . ALA . 30442 1 17 . PRO . 30442 1 18 . VAL . 30442 1 19 . TRP . 30442 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 30442 1 . MET 2 2 30442 1 . LYS 3 3 30442 1 . LYS 4 4 30442 1 . LEU 5 5 30442 1 . LYS 6 6 30442 1 . LEU 7 7 30442 1 . ALA 8 8 30442 1 . LEU 9 9 30442 1 . ARG 10 10 30442 1 . LEU 11 11 30442 1 . ALA 12 12 30442 1 . ALA 13 13 30442 1 . LYS 14 14 30442 1 . ILE 15 15 30442 1 . ALA 16 16 30442 1 . PRO 17 17 30442 1 . VAL 18 18 30442 1 . TRP 19 19 30442 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 30442 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 30442 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 30442 _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' . . . . . . . . . . . . . . . 'Mercury ion transport protein-derived peptide' 30442 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30442 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM na EcDBS1R5, 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 EcDBS1R5 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30442 1 2 TFE 'natural abundance' . . . . . . 30 . . % . . . . 30442 1 3 H2O 'natural abundance' . . . . . . 60 . . % . . . . 30442 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30442 1 5 DSS 'natural abundance' . . . . . . 10 . . % . . . . 30442 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 30442 _Sample_condition_list.ID 1 _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 30442 1 pressure 1 . atm 30442 1 temperature 298 . K 30442 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30442 _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 . . 30442 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30442 1 'peak picking' 30442 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30442 _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' . . 30442 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30442 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30442 _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' . . 30442 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30442 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30442 _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' . . 30442 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30442 4 'structure calculation' 30442 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 30442 _NMR_spectrometer.ID 1 _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 30442 _NMR_spectrometer_list.ID 1 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 . . . 30442 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 30442 _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 . . . . . . . . . . . . . . . . 30442 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30442 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30442 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30442 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 30442 _Chem_shift_reference.ID 1 _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 . . . . . 30442 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30442 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30442 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 30442 _Assigned_chem_shift_list.ID 1 _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' . . . 30442 1 2 '2D 1H-1H NOESY' . . . 30442 1 3 '2D 1H-15N HSQC' . . . 30442 1 4 '2D 1H-13C HSQC' . . . 30442 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 4.395 0.001 . . . . . . A 1 PRO HA . 30442 1 2 . 1 1 1 1 PRO HB2 H 1 2.468 0.003 . . . . . . A 1 PRO HB2 . 30442 1 3 . 1 1 1 1 PRO HB3 H 1 1.993 0.000 . . . . . . A 1 PRO HB3 . 30442 1 4 . 1 1 1 1 PRO HG2 H 1 2.078 0.000 . . . . . . A 1 PRO HG2 . 30442 1 5 . 1 1 1 1 PRO HG3 H 1 2.041 0.001 . . . . . . A 1 PRO HG3 . 30442 1 6 . 1 1 1 1 PRO HD2 H 1 3.408 0.002 . . . . . . A 1 PRO HD2 . 30442 1 7 . 1 1 1 1 PRO HD3 H 1 3.383 0.001 . . . . . . A 1 PRO HD3 . 30442 1 8 . 1 1 1 1 PRO CA C 13 62.365 0.000 . . . . . . A 1 PRO CA . 30442 1 9 . 1 1 1 1 PRO CB C 13 32.475 0.000 . . . . . . A 1 PRO CB . 30442 1 10 . 1 1 2 2 MET H H 1 8.715 0.001 . . . . . . A 2 MET H . 30442 1 11 . 1 1 2 2 MET HA H 1 4.472 0.003 . . . . . . A 2 MET HA . 30442 1 12 . 1 1 2 2 MET HB2 H 1 2.113 0.001 . . . . . . A 2 MET HB2 . 30442 1 13 . 1 1 2 2 MET HB3 H 1 2.036 0.002 . . . . . . A 2 MET HB3 . 30442 1 14 . 1 1 2 2 MET HG2 H 1 2.583 0.008 . . . . . . A 2 MET HG2 . 30442 1 15 . 1 1 2 2 MET HG3 H 1 2.555 0.001 . . . . . . A 2 MET HG3 . 30442 1 16 . 1 1 2 2 MET HE1 H 1 2.065 0.001 . . . . . . A 2 MET HE1 . 30442 1 17 . 1 1 2 2 MET HE2 H 1 2.065 0.001 . . . . . . A 2 MET HE2 . 30442 1 18 . 1 1 2 2 MET HE3 H 1 2.065 0.001 . . . . . . A 2 MET HE3 . 30442 1 19 . 1 1 2 2 MET CA C 13 56.224 0.000 . . . . . . A 2 MET CA . 30442 1 20 . 1 1 2 2 MET CB C 13 32.721 0.007 . . . . . . A 2 MET CB . 30442 1 21 . 1 1 2 2 MET CG C 13 31.963 0.007 . . . . . . A 2 MET CG . 30442 1 22 . 1 1 2 2 MET CE C 13 16.607 0.000 . . . . . . A 2 MET CE . 30442 1 23 . 1 1 2 2 MET N N 15 120.110 0.000 . . . . . . A 2 MET N . 30442 1 24 . 1 1 3 3 LYS H H 1 8.349 0.002 . . . . . . A 3 LYS H . 30442 1 25 . 1 1 3 3 LYS HA H 1 4.135 0.001 . . . . . . A 3 LYS HA . 30442 1 26 . 1 1 3 3 LYS HB2 H 1 1.818 0.001 . . . . . . A 3 LYS HB2 . 30442 1 27 . 1 1 3 3 LYS HB3 H 1 1.772 0.000 . . . . . . A 3 LYS HB3 . 30442 1 28 . 1 1 3 3 LYS HG2 H 1 1.482 0.000 . . . . . . A 3 LYS HG2 . 30442 1 29 . 1 1 3 3 LYS HG3 H 1 1.395 0.001 . . . . . . A 3 LYS HG3 . 30442 1 30 . 1 1 3 3 LYS HD2 H 1 1.693 0.000 . . . . . . A 3 LYS HD2 . 30442 1 31 . 1 1 3 3 LYS HD3 H 1 1.669 0.001 . . . . . . A 3 LYS HD3 . 30442 1 32 . 1 1 3 3 LYS HE2 H 1 2.961 0.000 . . . . . . A 3 LYS HE2 . 30442 1 33 . 1 1 3 3 LYS HE3 H 1 2.945 0.011 . . . . . . A 3 LYS HE3 . 30442 1 34 . 1 1 3 3 LYS CA C 13 57.116 0.000 . . . . . . A 3 LYS CA . 30442 1 35 . 1 1 3 3 LYS CB C 13 32.877 0.013 . . . . . . A 3 LYS CB . 30442 1 36 . 1 1 3 3 LYS CG C 13 25.166 0.002 . . . . . . A 3 LYS CG . 30442 1 37 . 1 1 3 3 LYS CD C 13 29.340 0.003 . . . . . . A 3 LYS CD . 30442 1 38 . 1 1 3 3 LYS CE C 13 42.029 0.003 . . . . . . A 3 LYS CE . 30442 1 39 . 1 1 3 3 LYS N N 15 122.340 0.000 . . . . . . A 3 LYS N . 30442 1 40 . 1 1 4 4 LYS H H 1 8.046 0.002 . . . . . . A 4 LYS H . 30442 1 41 . 1 1 4 4 LYS HA H 1 4.137 0.000 . . . . . . A 4 LYS HA . 30442 1 42 . 1 1 4 4 LYS HB2 H 1 1.807 0.000 . . . . . . A 4 LYS HB2 . 30442 1 43 . 1 1 4 4 LYS HB3 H 1 1.758 0.001 . . . . . . A 4 LYS HB3 . 30442 1 44 . 1 1 4 4 LYS HG2 H 1 1.373 0.000 . . . . . . A 4 LYS HG2 . 30442 1 45 . 1 1 4 4 LYS HG3 H 1 1.471 0.000 . . . . . . A 4 LYS HG3 . 30442 1 46 . 1 1 4 4 LYS HD2 H 1 1.680 0.000 . . . . . . A 4 LYS HD2 . 30442 1 47 . 1 1 4 4 LYS HD3 H 1 1.655 0.000 . . . . . . A 4 LYS HD3 . 30442 1 48 . 1 1 4 4 LYS HE2 H 1 2.926 0.009 . . . . . . A 4 LYS HE2 . 30442 1 49 . 1 1 4 4 LYS HE3 H 1 2.955 0.011 . . . . . . A 4 LYS HE3 . 30442 1 50 . 1 1 4 4 LYS CA C 13 57.246 0.000 . . . . . . A 4 LYS CA . 30442 1 51 . 1 1 4 4 LYS CB C 13 32.648 0.003 . . . . . . A 4 LYS CB . 30442 1 52 . 1 1 4 4 LYS CG C 13 25.295 0.006 . . . . . . A 4 LYS CG . 30442 1 53 . 1 1 4 4 LYS CD C 13 29.123 0.002 . . . . . . A 4 LYS CD . 30442 1 54 . 1 1 4 4 LYS CE C 13 42.154 0.004 . . . . . . A 4 LYS CE . 30442 1 55 . 1 1 4 4 LYS N N 15 119.380 0.000 . . . . . . A 4 LYS N . 30442 1 56 . 1 1 5 5 LEU H H 1 7.585 0.002 . . . . . . A 5 LEU H . 30442 1 57 . 1 1 5 5 LEU HA H 1 4.162 0.001 . . . . . . A 5 LEU HA . 30442 1 58 . 1 1 5 5 LEU HB2 H 1 1.677 0.000 . . . . . . A 5 LEU HB2 . 30442 1 59 . 1 1 5 5 LEU HB3 H 1 1.655 0.000 . . . . . . A 5 LEU HB3 . 30442 1 60 . 1 1 5 5 LEU HG H 1 1.593 0.001 . . . . . . A 5 LEU HG . 30442 1 61 . 1 1 5 5 LEU HD11 H 1 0.903 0.002 . . . . . . A 5 LEU HD11 . 30442 1 62 . 1 1 5 5 LEU HD12 H 1 0.903 0.002 . . . . . . A 5 LEU HD12 . 30442 1 63 . 1 1 5 5 LEU HD13 H 1 0.903 0.002 . . . . . . A 5 LEU HD13 . 30442 1 64 . 1 1 5 5 LEU HD21 H 1 0.860 0.001 . . . . . . A 5 LEU HD21 . 30442 1 65 . 1 1 5 5 LEU HD22 H 1 0.860 0.001 . . . . . . A 5 LEU HD22 . 30442 1 66 . 1 1 5 5 LEU HD23 H 1 0.860 0.001 . . . . . . A 5 LEU HD23 . 30442 1 67 . 1 1 5 5 LEU CA C 13 57.019 0.000 . . . . . . A 5 LEU CA . 30442 1 68 . 1 1 5 5 LEU CB C 13 42.064 0.007 . . . . . . A 5 LEU CB . 30442 1 69 . 1 1 5 5 LEU CG C 13 27.073 0.000 . . . . . . A 5 LEU CG . 30442 1 70 . 1 1 5 5 LEU CD1 C 13 23.580 0.000 . . . . . . A 5 LEU CD1 . 30442 1 71 . 1 1 5 5 LEU CD2 C 13 24.436 0.000 . . . . . . A 5 LEU CD2 . 30442 1 72 . 1 1 5 5 LEU N N 15 120.494 0.000 . . . . . . A 5 LEU N . 30442 1 73 . 1 1 6 6 LYS H H 1 7.849 0.001 . . . . . . A 6 LYS H . 30442 1 74 . 1 1 6 6 LYS HA H 1 3.979 0.002 . . . . . . A 6 LYS HA . 30442 1 75 . 1 1 6 6 LYS HB2 H 1 1.841 0.001 . . . . . . A 6 LYS HB2 . 30442 1 76 . 1 1 6 6 LYS HB3 H 1 1.794 0.000 . . . . . . A 6 LYS HB3 . 30442 1 77 . 1 1 6 6 LYS HG2 H 1 1.372 0.001 . . . . . . A 6 LYS HG2 . 30442 1 78 . 1 1 6 6 LYS HG3 H 1 1.511 0.000 . . . . . . A 6 LYS HG3 . 30442 1 79 . 1 1 6 6 LYS HD2 H 1 1.666 0.001 . . . . . . A 6 LYS HD2 . 30442 1 80 . 1 1 6 6 LYS HD3 H 1 1.646 0.000 . . . . . . A 6 LYS HD3 . 30442 1 81 . 1 1 6 6 LYS CA C 13 59.107 0.000 . . . . . . A 6 LYS CA . 30442 1 82 . 1 1 6 6 LYS CB C 13 32.398 0.005 . . . . . . A 6 LYS CB . 30442 1 83 . 1 1 6 6 LYS CG C 13 25.462 0.000 . . . . . . A 6 LYS CG . 30442 1 84 . 1 1 6 6 LYS CD C 13 28.779 0.000 . . . . . . A 6 LYS CD . 30442 1 85 . 1 1 6 6 LYS N N 15 117.476 0.000 . . . . . . A 6 LYS N . 30442 1 86 . 1 1 7 7 LEU H H 1 7.567 0.004 . . . . . . A 7 LEU H . 30442 1 87 . 1 1 7 7 LEU HA H 1 4.118 0.000 . . . . . . A 7 LEU HA . 30442 1 88 . 1 1 7 7 LEU HB2 H 1 1.689 0.000 . . . . . . A 7 LEU HB2 . 30442 1 89 . 1 1 7 7 LEU HB3 H 1 1.665 0.001 . . . . . . A 7 LEU HB3 . 30442 1 90 . 1 1 7 7 LEU HG H 1 1.619 0.001 . . . . . . A 7 LEU HG . 30442 1 91 . 1 1 7 7 LEU HD11 H 1 0.893 0.001 . . . . . . A 7 LEU HD11 . 30442 1 92 . 1 1 7 7 LEU HD12 H 1 0.893 0.001 . . . . . . A 7 LEU HD12 . 30442 1 93 . 1 1 7 7 LEU HD13 H 1 0.893 0.001 . . . . . . A 7 LEU HD13 . 30442 1 94 . 1 1 7 7 LEU HD21 H 1 0.848 0.001 . . . . . . A 7 LEU HD21 . 30442 1 95 . 1 1 7 7 LEU HD22 H 1 0.848 0.001 . . . . . . A 7 LEU HD22 . 30442 1 96 . 1 1 7 7 LEU HD23 H 1 0.848 0.001 . . . . . . A 7 LEU HD23 . 30442 1 97 . 1 1 7 7 LEU N N 15 119.109 0.000 . . . . . . A 7 LEU N . 30442 1 98 . 1 1 8 8 ALA H H 1 7.964 0.001 . . . . . . A 8 ALA H . 30442 1 99 . 1 1 8 8 ALA HA H 1 4.025 0.002 . . . . . . A 8 ALA HA . 30442 1 100 . 1 1 8 8 ALA HB1 H 1 1.443 0.001 . . . . . . A 8 ALA HB1 . 30442 1 101 . 1 1 8 8 ALA HB2 H 1 1.443 0.001 . . . . . . A 8 ALA HB2 . 30442 1 102 . 1 1 8 8 ALA HB3 H 1 1.443 0.001 . . . . . . A 8 ALA HB3 . 30442 1 103 . 1 1 8 8 ALA CA C 13 54.890 0.000 . . . . . . A 8 ALA CA . 30442 1 104 . 1 1 8 8 ALA CB C 13 17.755 0.000 . . . . . . A 8 ALA CB . 30442 1 105 . 1 1 8 8 ALA N N 15 121.567 0.000 . . . . . . A 8 ALA N . 30442 1 106 . 1 1 9 9 LEU H H 1 8.030 0.001 . . . . . . A 9 LEU H . 30442 1 107 . 1 1 9 9 LEU HA H 1 4.085 0.000 . . . . . . A 9 LEU HA . 30442 1 108 . 1 1 9 9 LEU HB2 H 1 1.787 0.000 . . . . . . A 9 LEU HB2 . 30442 1 109 . 1 1 9 9 LEU HB3 H 1 1.764 0.000 . . . . . . A 9 LEU HB3 . 30442 1 110 . 1 1 9 9 LEU HG H 1 1.567 0.001 . . . . . . A 9 LEU HG . 30442 1 111 . 1 1 9 9 LEU HD11 H 1 0.846 0.000 . . . . . . A 9 LEU HD11 . 30442 1 112 . 1 1 9 9 LEU HD12 H 1 0.846 0.000 . . . . . . A 9 LEU HD12 . 30442 1 113 . 1 1 9 9 LEU HD13 H 1 0.846 0.000 . . . . . . A 9 LEU HD13 . 30442 1 114 . 1 1 9 9 LEU HD21 H 1 0.811 0.000 . . . . . . A 9 LEU HD21 . 30442 1 115 . 1 1 9 9 LEU HD22 H 1 0.811 0.000 . . . . . . A 9 LEU HD22 . 30442 1 116 . 1 1 9 9 LEU HD23 H 1 0.811 0.000 . . . . . . A 9 LEU HD23 . 30442 1 117 . 1 1 9 9 LEU CA C 13 57.406 0.000 . . . . . . A 9 LEU CA . 30442 1 118 . 1 1 9 9 LEU CB C 13 41.817 0.003 . . . . . . A 9 LEU CB . 30442 1 119 . 1 1 9 9 LEU CG C 13 27.090 0.000 . . . . . . A 9 LEU CG . 30442 1 120 . 1 1 9 9 LEU CD1 C 13 23.751 0.000 . . . . . . A 9 LEU CD1 . 30442 1 121 . 1 1 9 9 LEU CD2 C 13 22.469 0.000 . . . . . . A 9 LEU CD2 . 30442 1 122 . 1 1 9 9 LEU N N 15 117.021 0.000 . . . . . . A 9 LEU N . 30442 1 123 . 1 1 10 10 ARG H H 1 7.721 0.001 . . . . . . A 10 ARG H . 30442 1 124 . 1 1 10 10 ARG HA H 1 4.088 0.000 . . . . . . A 10 ARG HA . 30442 1 125 . 1 1 10 10 ARG HB2 H 1 1.946 0.003 . . . . . . A 10 ARG HB2 . 30442 1 126 . 1 1 10 10 ARG HB3 H 1 1.741 0.001 . . . . . . A 10 ARG HB3 . 30442 1 127 . 1 1 10 10 ARG HG2 H 1 1.664 0.001 . . . . . . A 10 ARG HG2 . 30442 1 128 . 1 1 10 10 ARG HG3 H 1 1.633 0.003 . . . . . . A 10 ARG HG3 . 30442 1 129 . 1 1 10 10 ARG HD2 H 1 3.152 0.007 . . . . . . A 10 ARG HD2 . 30442 1 130 . 1 1 10 10 ARG HD3 H 1 3.113 0.001 . . . . . . A 10 ARG HD3 . 30442 1 131 . 1 1 10 10 ARG HE H 1 7.157 0.001 . . . . . . A 10 ARG HE . 30442 1 132 . 1 1 10 10 ARG CA C 13 58.379 0.000 . . . . . . A 10 ARG CA . 30442 1 133 . 1 1 10 10 ARG CB C 13 29.730 0.015 . . . . . . A 10 ARG CB . 30442 1 134 . 1 1 10 10 ARG CG C 13 27.171 0.003 . . . . . . A 10 ARG CG . 30442 1 135 . 1 1 10 10 ARG CD C 13 43.139 0.000 . . . . . . A 10 ARG CD . 30442 1 136 . 1 1 10 10 ARG N N 15 118.646 0.000 . . . . . . A 10 ARG N . 30442 1 137 . 1 1 11 11 LEU H H 1 8.030 0.000 . . . . . . A 11 LEU H . 30442 1 138 . 1 1 11 11 LEU HA H 1 4.155 0.000 . . . . . . A 11 LEU HA . 30442 1 139 . 1 1 11 11 LEU HB2 H 1 1.808 0.000 . . . . . . A 11 LEU HB2 . 30442 1 140 . 1 1 11 11 LEU HB3 H 1 1.777 0.001 . . . . . . A 11 LEU HB3 . 30442 1 141 . 1 1 11 11 LEU HG H 1 1.570 0.004 . . . . . . A 11 LEU HG . 30442 1 142 . 1 1 11 11 LEU HD11 H 1 0.837 0.000 . . . . . . A 11 LEU HD11 . 30442 1 143 . 1 1 11 11 LEU HD12 H 1 0.837 0.000 . . . . . . A 11 LEU HD12 . 30442 1 144 . 1 1 11 11 LEU HD13 H 1 0.837 0.000 . . . . . . A 11 LEU HD13 . 30442 1 145 . 1 1 11 11 LEU HD21 H 1 0.819 0.000 . . . . . . A 11 LEU HD21 . 30442 1 146 . 1 1 11 11 LEU HD22 H 1 0.819 0.000 . . . . . . A 11 LEU HD22 . 30442 1 147 . 1 1 11 11 LEU HD23 H 1 0.819 0.000 . . . . . . A 11 LEU HD23 . 30442 1 148 . 1 1 11 11 LEU CA C 13 56.853 0.000 . . . . . . A 11 LEU CA . 30442 1 149 . 1 1 11 11 LEU CB C 13 42.060 0.009 . . . . . . A 11 LEU CB . 30442 1 150 . 1 1 11 11 LEU CG C 13 26.949 0.000 . . . . . . A 11 LEU CG . 30442 1 151 . 1 1 11 11 LEU CD1 C 13 24.452 0.000 . . . . . . A 11 LEU CD1 . 30442 1 152 . 1 1 11 11 LEU CD2 C 13 22.666 0.000 . . . . . . A 11 LEU CD2 . 30442 1 153 . 1 1 11 11 LEU N N 15 119.603 0.000 . . . . . . A 11 LEU N . 30442 1 154 . 1 1 12 12 ALA H H 1 8.055 0.001 . . . . . . A 12 ALA H . 30442 1 155 . 1 1 12 12 ALA HA H 1 4.091 0.001 . . . . . . A 12 ALA HA . 30442 1 156 . 1 1 12 12 ALA HB1 H 1 1.426 0.000 . . . . . . A 12 ALA HB1 . 30442 1 157 . 1 1 12 12 ALA HB2 H 1 1.426 0.000 . . . . . . A 12 ALA HB2 . 30442 1 158 . 1 1 12 12 ALA HB3 H 1 1.426 0.000 . . . . . . A 12 ALA HB3 . 30442 1 159 . 1 1 12 12 ALA CA C 13 54.045 0.000 . . . . . . A 12 ALA CA . 30442 1 160 . 1 1 12 12 ALA CB C 13 18.383 0.000 . . . . . . A 12 ALA CB . 30442 1 161 . 1 1 12 12 ALA N N 15 121.331 0.000 . . . . . . A 12 ALA N . 30442 1 162 . 1 1 13 13 ALA H H 1 7.679 0.001 . . . . . . A 13 ALA H . 30442 1 163 . 1 1 13 13 ALA HA H 1 4.171 0.001 . . . . . . A 13 ALA HA . 30442 1 164 . 1 1 13 13 ALA HB1 H 1 1.436 0.000 . . . . . . A 13 ALA HB1 . 30442 1 165 . 1 1 13 13 ALA HB2 H 1 1.436 0.000 . . . . . . A 13 ALA HB2 . 30442 1 166 . 1 1 13 13 ALA HB3 H 1 1.436 0.000 . . . . . . A 13 ALA HB3 . 30442 1 167 . 1 1 13 13 ALA CA C 13 53.306 0.000 . . . . . . A 13 ALA CA . 30442 1 168 . 1 1 13 13 ALA CB C 13 18.102 0.000 . . . . . . A 13 ALA CB . 30442 1 169 . 1 1 13 13 ALA N N 15 120.469 0.000 . . . . . . A 13 ALA N . 30442 1 170 . 1 1 14 14 LYS H H 1 7.753 0.001 . . . . . . A 14 LYS H . 30442 1 171 . 1 1 14 14 LYS HA H 1 4.231 0.001 . . . . . . A 14 LYS HA . 30442 1 172 . 1 1 14 14 LYS HB2 H 1 1.921 0.001 . . . . . . A 14 LYS HB2 . 30442 1 173 . 1 1 14 14 LYS HB3 H 1 1.864 0.001 . . . . . . A 14 LYS HB3 . 30442 1 174 . 1 1 14 14 LYS HG2 H 1 1.482 0.001 . . . . . . A 14 LYS HG2 . 30442 1 175 . 1 1 14 14 LYS HG3 H 1 1.420 0.000 . . . . . . A 14 LYS HG3 . 30442 1 176 . 1 1 14 14 LYS HD2 H 1 1.676 0.000 . . . . . . A 14 LYS HD2 . 30442 1 177 . 1 1 14 14 LYS HD3 H 1 1.644 0.001 . . . . . . A 14 LYS HD3 . 30442 1 178 . 1 1 14 14 LYS HE2 H 1 2.968 0.000 . . . . . . A 14 LYS HE2 . 30442 1 179 . 1 1 14 14 LYS HE3 H 1 2.935 0.000 . . . . . . A 14 LYS HE3 . 30442 1 180 . 1 1 14 14 LYS CA C 13 56.735 0.000 . . . . . . A 14 LYS CA . 30442 1 181 . 1 1 14 14 LYS CB C 13 32.508 0.009 . . . . . . A 14 LYS CB . 30442 1 182 . 1 1 14 14 LYS CG C 13 24.884 0.004 . . . . . . A 14 LYS CG . 30442 1 183 . 1 1 14 14 LYS CD C 13 29.547 0.004 . . . . . . A 14 LYS CD . 30442 1 184 . 1 1 14 14 LYS CE C 13 42.257 0.006 . . . . . . A 14 LYS CE . 30442 1 185 . 1 1 14 14 LYS N N 15 116.753 0.000 . . . . . . A 14 LYS N . 30442 1 186 . 1 1 15 15 ILE H H 1 7.655 0.001 . . . . . . A 15 ILE H . 30442 1 187 . 1 1 15 15 ILE HA H 1 4.163 0.000 . . . . . . A 15 ILE HA . 30442 1 188 . 1 1 15 15 ILE HB H 1 1.856 0.001 . . . . . . A 15 ILE HB . 30442 1 189 . 1 1 15 15 ILE HG12 H 1 1.149 0.004 . . . . . . A 15 ILE HG12 . 30442 1 190 . 1 1 15 15 ILE HG21 H 1 0.865 0.001 . . . . . . A 15 ILE HG21 . 30442 1 191 . 1 1 15 15 ILE HG22 H 1 0.865 0.001 . . . . . . A 15 ILE HG22 . 30442 1 192 . 1 1 15 15 ILE HG23 H 1 0.865 0.001 . . . . . . A 15 ILE HG23 . 30442 1 193 . 1 1 15 15 ILE HD11 H 1 0.804 0.001 . . . . . . A 15 ILE HD11 . 30442 1 194 . 1 1 15 15 ILE HD12 H 1 0.804 0.001 . . . . . . A 15 ILE HD12 . 30442 1 195 . 1 1 15 15 ILE HD13 H 1 0.804 0.001 . . . . . . A 15 ILE HD13 . 30442 1 196 . 1 1 15 15 ILE CA C 13 61.310 0.000 . . . . . . A 15 ILE CA . 30442 1 197 . 1 1 15 15 ILE CB C 13 39.080 0.000 . . . . . . A 15 ILE CB . 30442 1 198 . 1 1 15 15 ILE CG1 C 13 26.973 0.000 . . . . . . A 15 ILE CG1 . 30442 1 199 . 1 1 15 15 ILE CG2 C 13 17.133 0.000 . . . . . . A 15 ILE CG2 . 30442 1 200 . 1 1 15 15 ILE CD1 C 13 12.629 0.000 . . . . . . A 15 ILE CD1 . 30442 1 201 . 1 1 15 15 ILE N N 15 117.210 0.000 . . . . . . A 15 ILE N . 30442 1 202 . 1 1 16 16 ALA H H 1 7.861 0.002 . . . . . . A 16 ALA H . 30442 1 203 . 1 1 16 16 ALA HA H 1 4.526 0.002 . . . . . . A 16 ALA HA . 30442 1 204 . 1 1 16 16 ALA HB1 H 1 1.310 0.001 . . . . . . A 16 ALA HB1 . 30442 1 205 . 1 1 16 16 ALA HB2 H 1 1.310 0.001 . . . . . . A 16 ALA HB2 . 30442 1 206 . 1 1 16 16 ALA HB3 H 1 1.310 0.001 . . . . . . A 16 ALA HB3 . 30442 1 207 . 1 1 16 16 ALA CA C 13 50.630 0.000 . . . . . . A 16 ALA CA . 30442 1 208 . 1 1 16 16 ALA CB C 13 18.283 0.000 . . . . . . A 16 ALA CB . 30442 1 209 . 1 1 16 16 ALA N N 15 126.219 0.000 . . . . . . A 16 ALA N . 30442 1 210 . 1 1 17 17 PRO HA H 1 4.340 0.002 . . . . . . A 17 PRO HA . 30442 1 211 . 1 1 17 17 PRO HB2 H 1 2.016 0.001 . . . . . . A 17 PRO HB2 . 30442 1 212 . 1 1 17 17 PRO HB3 H 1 1.706 0.004 . . . . . . A 17 PRO HB3 . 30442 1 213 . 1 1 17 17 PRO HG2 H 1 1.923 0.001 . . . . . . A 17 PRO HG2 . 30442 1 214 . 1 1 17 17 PRO HG3 H 1 1.906 0.001 . . . . . . A 17 PRO HG3 . 30442 1 215 . 1 1 17 17 PRO HD2 H 1 3.667 0.003 . . . . . . A 17 PRO HD2 . 30442 1 216 . 1 1 17 17 PRO HD3 H 1 3.538 0.002 . . . . . . A 17 PRO HD3 . 30442 1 217 . 1 1 17 17 PRO CA C 13 63.180 0.000 . . . . . . A 17 PRO CA . 30442 1 218 . 1 1 17 17 PRO CB C 13 31.274 0.000 . . . . . . A 17 PRO CB . 30442 1 219 . 1 1 18 18 VAL H H 1 7.501 0.002 . . . . . . A 18 VAL H . 30442 1 220 . 1 1 18 18 VAL HA H 1 4.050 0.001 . . . . . . A 18 VAL HA . 30442 1 221 . 1 1 18 18 VAL HB H 1 1.982 0.000 . . . . . . A 18 VAL HB . 30442 1 222 . 1 1 18 18 VAL HG11 H 1 0.821 0.000 . . . . . . A 18 VAL HG11 . 30442 1 223 . 1 1 18 18 VAL HG12 H 1 0.821 0.000 . . . . . . A 18 VAL HG12 . 30442 1 224 . 1 1 18 18 VAL HG13 H 1 0.821 0.000 . . . . . . A 18 VAL HG13 . 30442 1 225 . 1 1 18 18 VAL HG21 H 1 0.800 0.001 . . . . . . A 18 VAL HG21 . 30442 1 226 . 1 1 18 18 VAL HG22 H 1 0.800 0.001 . . . . . . A 18 VAL HG22 . 30442 1 227 . 1 1 18 18 VAL HG23 H 1 0.800 0.001 . . . . . . A 18 VAL HG23 . 30442 1 228 . 1 1 18 18 VAL CA C 13 61.831 0.000 . . . . . . A 18 VAL CA . 30442 1 229 . 1 1 18 18 VAL CB C 13 32.977 0.000 . . . . . . A 18 VAL CB . 30442 1 230 . 1 1 18 18 VAL CG1 C 13 20.789 0.000 . . . . . . A 18 VAL CG1 . 30442 1 231 . 1 1 18 18 VAL CG2 C 13 19.690 0.000 . . . . . . A 18 VAL CG2 . 30442 1 232 . 1 1 18 18 VAL N N 15 116.772 0.000 . . . . . . A 18 VAL N . 30442 1 233 . 1 1 19 19 TRP H H 1 7.598 0.002 . . . . . . A 19 TRP H . 30442 1 234 . 1 1 19 19 TRP HA H 1 4.678 0.002 . . . . . . A 19 TRP HA . 30442 1 235 . 1 1 19 19 TRP HB2 H 1 3.311 0.001 . . . . . . A 19 TRP HB2 . 30442 1 236 . 1 1 19 19 TRP HB3 H 1 3.219 0.000 . . . . . . A 19 TRP HB3 . 30442 1 237 . 1 1 19 19 TRP HD1 H 1 7.149 0.000 . . . . . . A 19 TRP HD1 . 30442 1 238 . 1 1 19 19 TRP HE3 H 1 7.602 0.000 . . . . . . A 19 TRP HE3 . 30442 1 239 . 1 1 19 19 TRP HZ2 H 1 7.076 0.000 . . . . . . A 19 TRP HZ2 . 30442 1 240 . 1 1 19 19 TRP HZ3 H 1 7.149 0.001 . . . . . . A 19 TRP HZ3 . 30442 1 241 . 1 1 19 19 TRP HH2 H 1 7.404 0.000 . . . . . . A 19 TRP HH2 . 30442 1 242 . 1 1 19 19 TRP CA C 13 56.478 0.000 . . . . . . A 19 TRP CA . 30442 1 243 . 1 1 19 19 TRP CB C 13 29.598 0.025 . . . . . . A 19 TRP CB . 30442 1 244 . 1 1 19 19 TRP N N 15 123.963 0.000 . . . . . . A 19 TRP N . 30442 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 30442 _Spectral_peak_list.ID 1 _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 4.468 8.715 1 T 8.058e+05 0.00e+00 a 0 20 18 0 2 4.135 8.349 1 T 1.861e+06 0.00e+00 a 0 39 37 0 4 4.677 7.598 1 T 5.246e+05 0.00e+00 a 0 353 351 0 5 4.049 7.500 1 T 2.854e+06 0.00e+00 a 0 335 333 0 6 4.394 3.406 1 T 1.379e+06 0.00e+00 a 0 4 13 0 7 4.395 3.384 1 T 1.352e+06 0.00e+00 a 0 4 14 0 8 4.162 7.585 1 T 1.517e+06 0.00e+00 a 0 91 89 0 9 3.978 7.848 1 T 1.161e+06 0.00e+00 a 0 113 111 0 10 4.118 7.567 1 T 1.405e+06 0.00e+00 a 0 139 137 0 11 4.024 7.964 1 T 5.178e+05 0.00e+00 a 0 161 159 0 12 4.086 8.030 1 T 9.256e+05 0.00e+00 a 0 171 169 0 14 4.088 7.721 1 T 1.371e+06 0.00e+00 a 0 193 191 0 15 4.337 3.665 1 T 4.420e+05 0.00e+00 a 0 319 328 0 16 4.338 3.537 1 T 4.814e+05 0.00e+00 a 0 319 329 0 17 4.524 7.859 1 T 9.734e+05 0.00e+00 a 0 309 307 0 18 4.163 7.657 1 T 2.312e+06 0.00e+00 a 0 288 286 0 19 4.230 7.752 1 T 1.619e+06 0.00e+00 a 0 262 260 0 20 4.171 7.680 1 T 7.267e+05 0.00e+00 a 0 252 250 0 21 4.091 8.054 1 T 7.353e+05 0.00e+00 a 0 242 240 0 23 4.137 8.046 1 T 2.047e+06 0.00e+00 a 0 65 63 0 24 4.155 8.030 1 T 1.211e+06 0.00e+00 a 0 220 218 0 25 4.089 7.158 1 T 2.503e+05 0.00e+00 a 0 193 207 0 26 4.397 2.470 1 T 5.533e+05 0.00e+00 a 0 4 6 0 27 4.396 2.078 1 T 4.309e+05 0.00e+00 a 0 4 10 0 28 4.396 2.040 1 T 4.880e+05 0.00e+00 a 0 4 11 0 29 4.396 1.993 1 T 2.334e+05 0.00e+00 a 0 4 7 0 30 3.383 2.471 1 T 5.955e+05 0.00e+00 a 0 14 6 0 31 3.409 2.471 1 T 6.079e+05 0.00e+00 a 0 13 6 0 32 3.382 2.077 1 T 5.503e+05 0.00e+00 a 0 14 10 0 33 3.410 2.078 1 T 6.056e+05 0.00e+00 a 0 13 10 0 34 3.382 2.042 1 T 1.711e+06 0.00e+00 a 0 14 11 0 35 3.410 2.041 1 T 1.712e+06 0.00e+00 a 0 13 11 0 36 3.383 1.993 1 T 4.576e+05 0.00e+00 a 0 14 7 0 37 3.410 1.994 1 T 4.911e+05 0.00e+00 a 0 13 7 0 38 2.463 3.384 1 T 8.428e+05 0.00e+00 a 0 6 14 0 39 2.077 3.383 1 T 9.020e+05 0.00e+00 a 0 10 14 0 40 2.042 3.384 1 T 1.805e+06 0.00e+00 a 0 11 14 0 41 1.993 3.383 1 T 7.676e+05 0.00e+00 a 0 7 14 0 42 2.464 3.406 1 T 9.376e+05 0.00e+00 a 0 6 13 0 43 2.076 3.405 1 T 9.919e+05 0.00e+00 a 0 10 13 0 44 2.042 3.406 1 T 1.947e+06 0.00e+00 a 0 11 13 0 45 1.993 3.406 1 T 7.992e+05 0.00e+00 a 0 7 13 0 46 2.589 8.715 1 T 4.869e+05 0.00e+00 a 0 26 18 0 47 2.555 8.716 1 T 4.541e+05 0.00e+00 a 0 27 18 0 48 2.111 8.715 1 T 2.499e+05 0.00e+00 a 0 22 18 0 49 2.037 8.714 1 T 2.589e+05 0.00e+00 a 0 23 18 0 51 2.961 8.348 1 T 5.987e+04 0.00e+00 a 0 53 37 0 52 2.938 8.348 1 T 6.640e+04 0.00e+00 a 0 54 37 0 53 1.819 8.349 1 T 4.995e+05 0.00e+00 a 0 41 37 0 54 1.772 8.349 1 T 8.140e+05 0.00e+00 a 0 42 37 0 55 1.693 8.349 1 T 2.115e+05 0.00e+00 a 0 49 37 0 56 1.670 8.349 1 T 2.567e+05 0.00e+00 a 0 50 37 0 57 1.481 8.349 1 T 2.703e+05 0.00e+00 a 0 45 37 0 58 1.395 8.349 1 T 2.753e+05 0.00e+00 a 0 46 37 0 59 1.677 7.586 1 T 6.369e+05 0.00e+00 a 0 93 89 0 60 1.655 7.587 1 T 7.612e+05 0.00e+00 a 0 94 89 0 61 1.592 7.587 1 T 7.371e+05 0.00e+00 a 0 97 89 0 62 0.904 7.587 1 T 2.171e+05 0.00e+00 a 0 98 89 0 63 0.860 7.586 1 T 2.199e+05 0.00e+00 a 0 99 89 0 64 2.946 8.047 1 T 4.351e+04 0.00e+00 a 0 80 63 0 65 2.920 8.048 1 T 4.384e+04 0.00e+00 a 0 79 63 0 66 1.807 8.047 1 T 7.063e+05 0.00e+00 a 0 67 63 0 67 1.758 8.046 1 T 6.287e+05 0.00e+00 a 0 68 63 0 68 1.680 8.046 1 T 2.378e+05 0.00e+00 a 0 75 63 0 69 1.655 8.048 1 T 2.700e+05 0.00e+00 a 0 76 63 0 70 1.471 8.047 1 T 5.333e+05 0.00e+00 a 0 72 63 0 71 1.373 8.047 1 T 4.319e+05 0.00e+00 a 0 71 63 0 74 1.666 7.849 1 T 9.994e+04 0.00e+00 a 0 123 111 0 75 1.645 7.848 1 T 1.234e+05 0.00e+00 a 0 124 111 0 76 1.511 7.850 1 T 1.723e+05 0.00e+00 a 0 120 111 0 77 1.373 7.848 1 T 1.633e+05 0.00e+00 a 0 119 111 0 78 1.842 7.852 1 T 2.919e+05 0.00e+00 a 0 115 111 0 79 1.794 7.851 1 T 3.944e+05 0.00e+00 a 0 116 111 0 80 1.689 7.566 1 T 6.483e+05 0.00e+00 a 0 141 137 0 81 1.666 7.565 1 T 1.031e+06 0.00e+00 a 0 142 137 0 82 1.619 7.565 1 T 8.861e+05 0.00e+00 a 0 145 137 0 83 0.893 7.566 1 T 2.203e+05 0.00e+00 a 0 146 137 0 84 0.847 7.566 1 T 2.404e+05 0.00e+00 a 0 147 137 0 85 1.443 7.964 1 T 1.325e+06 0.00e+00 a 0 162 159 0 86 0.846 8.029 1 T 1.857e+05 0.00e+00 a 0 178 169 0 87 0.810 8.030 1 T 2.360e+05 0.00e+00 a 0 179 169 0 88 1.787 8.029 1 T 1.159e+06 0.00e+00 a 0 173 169 0 89 1.764 8.029 1 T 1.206e+06 0.00e+00 a 0 174 169 0 91 3.154 7.721 1 T 8.419e+04 0.00e+00 a 0 203 191 0 92 3.114 7.721 1 T 8.652e+04 0.00e+00 a 0 204 191 0 93 1.946 7.721 1 T 7.734e+05 0.00e+00 a 0 195 191 0 94 1.741 7.721 1 T 2.209e+05 0.00e+00 a 0 196 191 0 95 1.663 7.721 1 T 1.782e+05 0.00e+00 a 0 199 191 0 96 1.634 7.721 1 T 1.979e+05 0.00e+00 a 0 200 191 0 97 1.809 8.030 1 T 6.729e+05 0.00e+00 a 0 222 218 0 98 1.777 8.030 1 T 1.259e+06 0.00e+00 a 0 223 218 0 99 1.572 8.030 1 T 2.998e+05 0.00e+00 a 0 226 218 0 100 0.837 8.029 1 T 2.413e+05 0.00e+00 a 0 227 218 0 101 0.819 8.029 1 T 2.360e+05 0.00e+00 a 0 228 218 0 102 1.426 8.054 1 T 1.671e+06 0.00e+00 a 0 243 240 0 103 1.436 7.680 1 T 2.240e+06 0.00e+00 a 0 253 250 0 104 2.968 7.754 1 T 6.375e+04 0.00e+00 a 0 276 260 0 105 2.935 7.752 1 T 6.110e+04 0.00e+00 a 0 277 260 0 106 1.921 7.752 1 T 7.372e+05 0.00e+00 a 0 264 260 0 107 1.864 7.752 1 T 6.171e+05 0.00e+00 a 0 265 260 0 108 1.676 7.753 1 T 3.502e+05 0.00e+00 a 0 272 260 0 109 1.645 7.753 1 T 3.478e+05 0.00e+00 a 0 273 260 0 110 1.483 7.753 1 T 3.457e+05 0.00e+00 a 0 268 260 0 111 1.421 7.752 1 T 2.987e+05 0.00e+00 a 0 269 260 0 112 1.855 7.656 1 T 5.302e+05 0.00e+00 a 0 290 286 0 113 1.151 7.655 1 T 1.491e+05 0.00e+00 a 0 297 286 0 115 0.865 7.656 1 T 9.523e+05 0.00e+00 a 0 291 286 0 116 0.804 7.656 1 T 1.919e+05 0.00e+00 a 0 300 286 0 117 1.311 7.860 1 T 3.011e+06 0.00e+00 a 0 310 307 0 118 4.341 2.016 1 T 7.161e+05 0.00e+00 a 0 319 321 0 119 4.342 1.922 1 T 8.926e+05 0.00e+00 a 0 319 325 0 120 4.341 1.907 1 T 6.859e+05 0.00e+00 a 0 319 326 0 121 4.340 1.710 1 T 5.352e+05 0.00e+00 a 0 319 322 0 122 3.541 2.014 1 T 4.090e+05 0.00e+00 a 0 329 321 0 123 3.670 2.015 1 T 3.438e+05 0.00e+00 a 0 328 321 0 124 3.537 1.923 1 T 7.626e+05 0.00e+00 a 0 329 325 0 125 3.538 1.907 1 T 8.973e+05 0.00e+00 a 0 329 326 0 126 3.667 1.923 1 T 8.098e+05 0.00e+00 a 0 328 325 0 127 3.666 1.907 1 T 9.464e+05 0.00e+00 a 0 328 326 0 128 3.536 1.708 1 T 2.694e+05 0.00e+00 a 0 329 322 0 129 3.667 1.709 1 T 2.664e+05 0.00e+00 a 0 328 322 0 130 2.016 3.666 1 T 3.109e+05 0.00e+00 a 0 321 328 0 131 2.017 3.536 1 T 4.240e+05 0.00e+00 a 0 321 329 0 132 1.922 3.537 1 T 8.797e+05 0.00e+00 a 0 325 329 0 133 1.905 3.536 1 T 8.702e+05 0.00e+00 a 0 326 329 0 134 1.924 3.665 1 T 6.904e+05 0.00e+00 a 0 325 328 0 135 1.905 3.664 1 T 7.540e+05 0.00e+00 a 0 326 328 0 136 1.704 3.666 1 T 3.669e+05 0.00e+00 a 0 322 328 0 137 1.703 3.537 1 T 3.629e+05 0.00e+00 a 0 322 329 0 138 1.981 7.500 1 T 5.339e+05 0.00e+00 a 0 337 333 0 139 0.821 7.501 1 T 1.221e+06 0.00e+00 a 0 338 333 0 140 0.800 7.501 1 T 1.705e+06 0.00e+00 a 0 339 333 0 141 3.310 7.600 1 T 2.250e+06 0.00e+00 a 0 355 351 0 142 3.219 7.601 1 T 2.395e+06 0.00e+00 a 0 356 351 0 143 7.149 7.149 1 T 1.711e+07 0.00e+00 a 0 364 369 0 144 7.076 7.593 1 T 5.944e+05 0.00e+00 a 0 371 351 0 146 7.404 7.596 1 T 2.775e+06 0.00e+00 a 0 372 351 0 147 7.602 7.600 1 T 3.804e+06 0.00e+00 a 0 365 351 0 148 7.151 7.599 1 T 8.021e+05 0.00e+00 a 0 369 351 0 149 2.066 8.715 1 T 3.881e+05 0.00e+00 a 0 30 18 0 150 1.567 8.030 1 T 3.927e+05 0.00e+00 a 0 177 169 0 151 4.713 8.718 1 T 3.521e+05 0.00e+00 a 0 0 0 0 152 3.156 7.157 1 T 1.031e+06 0.00e+00 a 0 203 207 0 153 3.114 7.156 1 T 9.643e+05 0.00e+00 a 0 204 207 0 154 1.946 7.158 1 T 8.146e+05 0.00e+00 a 0 195 207 0 155 1.740 7.159 1 T 4.579e+05 0.00e+00 a 0 196 207 0 156 1.666 7.157 1 T 3.136e+05 0.00e+00 a 0 199 207 0 157 1.629 7.158 1 T 3.207e+05 0.00e+00 a 0 200 207 0 159 1.260 7.639 1 T 2.798e+05 0.00e+00 a 0 0 0 0 160 1.600 7.789 1 T 4.041e+04 0.00e+00 a 0 0 0 0 161 1.843 7.788 1 T 9.793e+04 0.00e+00 a 0 0 0 0 162 2.004 7.850 1 T 7.684e+04 0.00e+00 a 0 0 0 0 163 4.173 7.789 1 T 1.529e+05 0.00e+00 a 0 0 0 0 164 4.209 7.614 1 T 2.970e+05 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CA . . 7211 Hz . . . 4.7 . . 30442 1 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30442 1 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30442 1 stop_ save_