data_30439 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30439 _Entry.Title ; TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R2) derived from a Pyrobaculum aerophilum ribosomal protein (L39e) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-20 _Entry.Accession_date 2018-03-20 _Entry.Last_release_date 2018-03-27 _Entry.Original_release_date 2018-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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' 30439 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. . . 30439 2 L. Chan L. Y. . . 30439 3 E. Candido E. S. . . 30439 4 D. Craik D. J. . . 30439 5 O. Franco O. L. . . 30439 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30439 Antibiotics . 30439 'Antimicrobial Peptide' . 30439 'Bacterial Resistance' . 30439 'Cationic Peptide' . 30439 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30439 spectral_peak_list 1 30439 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 30439 '15N chemical shifts' 18 30439 '1H chemical shifts' 160 30439 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-03-09 2018-03-20 update BMRB 'update entry citation' 30439 1 . . 2019-09-17 2018-03-20 original author 'original release' 30439 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CSK . 30439 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30439 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36093022 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An N-capping asparagine-lysine-proline (NKP) motif contributes to a hybrid flexible/stable multifunctional peptide scaffold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 13 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 9410 _Citation.Page_last 9424 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marlon Cardoso M. H. . . 30439 1 2 Lai Chan L. Y. . . 30439 1 3 Elizabete Candido E. S. . . 30439 1 4 Danieli Buccini D. F. . . 30439 1 5 Samilla Rezende S. B. . . 30439 1 6 Marcelo Torres . . . . 30439 1 7 Karen Oshiro . . . . 30439 1 8 Itala Silva I. C. . . 30439 1 9 Sonia Goncalves S. . . . 30439 1 10 Timothy Lu T. K. . . 30439 1 11 Nuno Santos N. C. . . 30439 1 12 Cesar 'de la Fuente-Nunez' C. . . . 30439 1 13 David Craik D. J. . . 30439 1 14 Octavio Franco O. L. . . 30439 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30439 _Assembly.ID 1 _Assembly.Name PaDBS1R2 _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 . . . . . . 30439 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30439 _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 ; PMKLLKRLGKKIRLAAAFK ; _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 2189.860 _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 30439 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 . 30439 1 2 . MET . 30439 1 3 . LYS . 30439 1 4 . LEU . 30439 1 5 . LEU . 30439 1 6 . LYS . 30439 1 7 . ARG . 30439 1 8 . LEU . 30439 1 9 . GLY . 30439 1 10 . LYS . 30439 1 11 . LYS . 30439 1 12 . ILE . 30439 1 13 . ARG . 30439 1 14 . LEU . 30439 1 15 . ALA . 30439 1 16 . ALA . 30439 1 17 . ALA . 30439 1 18 . PHE . 30439 1 19 . LYS . 30439 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 30439 1 . MET 2 2 30439 1 . LYS 3 3 30439 1 . LEU 4 4 30439 1 . LEU 5 5 30439 1 . LYS 6 6 30439 1 . ARG 7 7 30439 1 . LEU 8 8 30439 1 . GLY 9 9 30439 1 . LYS 10 10 30439 1 . LYS 11 11 30439 1 . ILE 12 12 30439 1 . ARG 13 13 30439 1 . LEU 14 14 30439 1 . ALA 15 15 30439 1 . ALA 16 16 30439 1 . ALA 17 17 30439 1 . PHE 18 18 30439 1 . LYS 19 19 30439 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 30439 _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 . . . . . . . . . . . . . 30439 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 30439 _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' . . . . . . . . . . . . . . . . 30439 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30439 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM na PaDBS1R2, 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 PaDBS1R2 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mM . . . . 30439 1 2 TFE 'natural abundance' . . . . . . 30 . . % . . . . 30439 1 3 H2O 'natural abundance' . . . . . . 60 . . % . . . . 30439 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30439 1 5 DSS 'natural abundance' . . . . . . 10 . . % . . . . 30439 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 30439 _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 30439 1 pressure 1 . atm 30439 1 temperature 298 . K 30439 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30439 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30439 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30439 1 'peak picking' . 30439 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30439 _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' . . 30439 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 30439 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30439 _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' . . 30439 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 30439 3 'data analysis' . 30439 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30439 _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' . . 30439 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30439 4 'structure calculation' . 30439 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 30439 _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 30439 _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 . . . 30439 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 30439 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30439 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30439 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30439 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30439 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 30439 _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 . . . . . 30439 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30439 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30439 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 30439 _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' . . . 30439 1 2 '2D 1H-1H NOESY' . . . 30439 1 3 '2D 1H-15N HSQC' . . . 30439 1 4 '2D 1H-13C HSQC' . . . 30439 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PRO HA H 1 4.414 0.002 . . . . . . A 1 PRO HA . 30439 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.474 0.001 . . . . . . A 1 PRO HB2 . 30439 1 3 . 1 . 1 1 1 PRO HB3 H 1 2.010 0.000 . . . . . . A 1 PRO HB3 . 30439 1 4 . 1 . 1 1 1 PRO HG2 H 1 2.099 0.001 . . . . . . A 1 PRO HG2 . 30439 1 5 . 1 . 1 1 1 PRO HG3 H 1 2.058 0.001 . . . . . . A 1 PRO HG3 . 30439 1 6 . 1 . 1 1 1 PRO HD2 H 1 3.423 0.005 . . . . . . A 1 PRO HD2 . 30439 1 7 . 1 . 1 1 1 PRO HD3 H 1 3.390 0.001 . . . . . . A 1 PRO HD3 . 30439 1 8 . 1 . 1 1 1 PRO CA C 13 65.535 0.000 . . . . . . A 1 PRO CA . 30439 1 9 . 1 . 1 1 1 PRO CB C 13 35.551 0.000 . . . . . . A 1 PRO CB . 30439 1 10 . 1 . 1 2 2 MET H H 1 8.807 0.004 . . . . . . A 2 MET H . 30439 1 11 . 1 . 1 2 2 MET HA H 1 4.451 0.001 . . . . . . A 2 MET HA . 30439 1 12 . 1 . 1 2 2 MET HB2 H 1 2.067 0.011 . . . . . . A 2 MET HB2 . 30439 1 13 . 1 . 1 2 2 MET HB3 H 1 2.048 0.022 . . . . . . A 2 MET HB3 . 30439 1 14 . 1 . 1 2 2 MET HG2 H 1 2.583 0.002 . . . . . . A 2 MET HG2 . 30439 1 15 . 1 . 1 2 2 MET HE1 H 1 2.073 0.003 . . . . . . A 2 MET HE1 . 30439 1 16 . 1 . 1 2 2 MET HE2 H 1 2.073 0.003 . . . . . . A 2 MET HE2 . 30439 1 17 . 1 . 1 2 2 MET HE3 H 1 2.073 0.003 . . . . . . A 2 MET HE3 . 30439 1 18 . 1 . 1 2 2 MET CA C 13 59.857 0.000 . . . . . . A 2 MET CA . 30439 1 19 . 1 . 1 2 2 MET CB C 13 29.661 0.032 . . . . . . A 2 MET CB . 30439 1 20 . 1 . 1 2 2 MET CG C 13 35.179 0.000 . . . . . . A 2 MET CG . 30439 1 21 . 1 . 1 2 2 MET CE C 13 19.900 0.000 . . . . . . A 2 MET CE . 30439 1 22 . 1 . 1 2 2 MET N N 15 121.101 0.000 . . . . . . A 2 MET N . 30439 1 23 . 1 . 1 3 3 LYS H H 1 8.451 0.001 . . . . . . A 3 LYS H . 30439 1 24 . 1 . 1 3 3 LYS HA H 1 4.153 0.002 . . . . . . A 3 LYS HA . 30439 1 25 . 1 . 1 3 3 LYS HB2 H 1 1.762 0.007 . . . . . . A 3 LYS HB2 . 30439 1 26 . 1 . 1 3 3 LYS HB3 H 1 1.827 0.009 . . . . . . A 3 LYS HB3 . 30439 1 27 . 1 . 1 3 3 LYS HG2 H 1 1.478 0.001 . . . . . . A 3 LYS HG2 . 30439 1 28 . 1 . 1 3 3 LYS HG3 H 1 1.387 0.002 . . . . . . A 3 LYS HG3 . 30439 1 29 . 1 . 1 3 3 LYS HD2 H 1 1.679 0.001 . . . . . . A 3 LYS HD2 . 30439 1 30 . 1 . 1 3 3 LYS HD3 H 1 1.694 0.001 . . . . . . A 3 LYS HD3 . 30439 1 31 . 1 . 1 3 3 LYS HE2 H 1 2.961 0.001 . . . . . . A 3 LYS HE2 . 30439 1 32 . 1 . 1 3 3 LYS HE3 H 1 2.944 0.001 . . . . . . A 3 LYS HE3 . 30439 1 33 . 1 . 1 3 3 LYS CA C 13 61.352 0.000 . . . . . . A 3 LYS CA . 30439 1 34 . 1 . 1 3 3 LYS CB C 13 35.838 0.006 . . . . . . A 3 LYS CB . 30439 1 35 . 1 . 1 3 3 LYS CG C 13 28.284 0.008 . . . . . . A 3 LYS CG . 30439 1 36 . 1 . 1 3 3 LYS CD C 13 30.405 0.022 . . . . . . A 3 LYS CD . 30439 1 37 . 1 . 1 3 3 LYS CE C 13 45.297 0.002 . . . . . . A 3 LYS CE . 30439 1 38 . 1 . 1 3 3 LYS N N 15 121.558 0.000 . . . . . . A 3 LYS N . 30439 1 39 . 1 . 1 4 4 LEU H H 1 7.782 0.002 . . . . . . A 4 LEU H . 30439 1 40 . 1 . 1 4 4 LEU HA H 1 4.228 0.002 . . . . . . A 4 LEU HA . 30439 1 41 . 1 . 1 4 4 LEU HB2 H 1 1.629 0.001 . . . . . . A 4 LEU HB2 . 30439 1 42 . 1 . 1 4 4 LEU HB3 H 1 1.621 0.001 . . . . . . A 4 LEU HB3 . 30439 1 43 . 1 . 1 4 4 LEU HG H 1 1.577 0.002 . . . . . . A 4 LEU HG . 30439 1 44 . 1 . 1 4 4 LEU HD11 H 1 0.909 0.002 . . . . . . A 4 LEU HD11 . 30439 1 45 . 1 . 1 4 4 LEU HD12 H 1 0.909 0.002 . . . . . . A 4 LEU HD12 . 30439 1 46 . 1 . 1 4 4 LEU HD13 H 1 0.909 0.002 . . . . . . A 4 LEU HD13 . 30439 1 47 . 1 . 1 4 4 LEU HD21 H 1 0.862 0.002 . . . . . . A 4 LEU HD21 . 30439 1 48 . 1 . 1 4 4 LEU HD22 H 1 0.862 0.002 . . . . . . A 4 LEU HD22 . 30439 1 49 . 1 . 1 4 4 LEU HD23 H 1 0.862 0.002 . . . . . . A 4 LEU HD23 . 30439 1 50 . 1 . 1 4 4 LEU CA C 13 59.620 0.000 . . . . . . A 4 LEU CA . 30439 1 51 . 1 . 1 4 4 LEU CB C 13 45.573 0.008 . . . . . . A 4 LEU CB . 30439 1 52 . 1 . 1 4 4 LEU CG C 13 26.964 0.000 . . . . . . A 4 LEU CG . 30439 1 53 . 1 . 1 4 4 LEU CD1 C 13 27.179 0.000 . . . . . . A 4 LEU CD1 . 30439 1 54 . 1 . 1 4 4 LEU CD2 C 13 26.237 0.000 . . . . . . A 4 LEU CD2 . 30439 1 55 . 1 . 1 4 4 LEU N N 15 120.307 0.000 . . . . . . A 4 LEU N . 30439 1 56 . 1 . 1 5 5 LEU H H 1 7.661 0.003 . . . . . . A 5 LEU H . 30439 1 57 . 1 . 1 5 5 LEU HA H 1 4.158 0.004 . . . . . . A 5 LEU HA . 30439 1 58 . 1 . 1 5 5 LEU HB2 H 1 1.706 0.002 . . . . . . A 5 LEU HB2 . 30439 1 59 . 1 . 1 5 5 LEU HB3 H 1 1.695 0.000 . . . . . . A 5 LEU HB3 . 30439 1 60 . 1 . 1 5 5 LEU HG H 1 1.604 0.001 . . . . . . A 5 LEU HG . 30439 1 61 . 1 . 1 5 5 LEU HD11 H 1 0.909 0.015 . . . . . . A 5 LEU HD11 . 30439 1 62 . 1 . 1 5 5 LEU HD12 H 1 0.909 0.015 . . . . . . A 5 LEU HD12 . 30439 1 63 . 1 . 1 5 5 LEU HD13 H 1 0.909 0.015 . . . . . . A 5 LEU HD13 . 30439 1 64 . 1 . 1 5 5 LEU HD21 H 1 0.845 0.000 . . . . . . A 5 LEU HD21 . 30439 1 65 . 1 . 1 5 5 LEU HD22 H 1 0.845 0.000 . . . . . . A 5 LEU HD22 . 30439 1 66 . 1 . 1 5 5 LEU HD23 H 1 0.845 0.000 . . . . . . A 5 LEU HD23 . 30439 1 67 . 1 . 1 5 5 LEU CA C 13 60.119 0.000 . . . . . . A 5 LEU CA . 30439 1 68 . 1 . 1 5 5 LEU CB C 13 45.227 0.000 . . . . . . A 5 LEU CB . 30439 1 69 . 1 . 1 5 5 LEU CG C 13 26.676 0.000 . . . . . . A 5 LEU CG . 30439 1 70 . 1 . 1 5 5 LEU CD1 C 13 27.397 0.000 . . . . . . A 5 LEU CD1 . 30439 1 71 . 1 . 1 5 5 LEU CD2 C 13 26.519 0.000 . . . . . . A 5 LEU CD2 . 30439 1 72 . 1 . 1 5 5 LEU N N 15 119.672 0.000 . . . . . . A 5 LEU N . 30439 1 73 . 1 . 1 6 6 LYS H H 1 7.917 0.001 . . . . . . A 6 LYS H . 30439 1 74 . 1 . 1 6 6 LYS HA H 1 4.122 0.000 . . . . . . A 6 LYS HA . 30439 1 75 . 1 . 1 6 6 LYS HB2 H 1 1.866 0.002 . . . . . . A 6 LYS HB2 . 30439 1 76 . 1 . 1 6 6 LYS HB3 H 1 1.810 0.000 . . . . . . A 6 LYS HB3 . 30439 1 77 . 1 . 1 6 6 LYS HG2 H 1 1.499 0.000 . . . . . . A 6 LYS HG2 . 30439 1 78 . 1 . 1 6 6 LYS HG3 H 1 1.419 0.000 . . . . . . A 6 LYS HG3 . 30439 1 79 . 1 . 1 6 6 LYS HD2 H 1 1.673 0.001 . . . . . . A 6 LYS HD2 . 30439 1 80 . 1 . 1 6 6 LYS HD3 H 1 1.685 0.000 . . . . . . A 6 LYS HD3 . 30439 1 81 . 1 . 1 6 6 LYS HE2 H 1 2.946 0.000 . . . . . . A 6 LYS HE2 . 30439 1 82 . 1 . 1 6 6 LYS HE3 H 1 2.959 0.000 . . . . . . A 6 LYS HE3 . 30439 1 83 . 1 . 1 6 6 LYS CA C 13 61.245 0.000 . . . . . . A 6 LYS CA . 30439 1 84 . 1 . 1 6 6 LYS CB C 13 36.240 0.005 . . . . . . A 6 LYS CB . 30439 1 85 . 1 . 1 6 6 LYS CG C 13 28.492 0.005 . . . . . . A 6 LYS CG . 30439 1 86 . 1 . 1 6 6 LYS CD C 13 30.126 0.001 . . . . . . A 6 LYS CD . 30439 1 87 . 1 . 1 6 6 LYS CE C 13 45.529 0.003 . . . . . . A 6 LYS CE . 30439 1 88 . 1 . 1 6 6 LYS N N 15 118.783 0.000 . . . . . . A 6 LYS N . 30439 1 89 . 1 . 1 7 7 ARG H H 1 7.860 0.001 . . . . . . A 7 ARG H . 30439 1 90 . 1 . 1 7 7 ARG HA H 1 4.206 0.005 . . . . . . A 7 ARG HA . 30439 1 91 . 1 . 1 7 7 ARG HB2 H 1 1.887 0.005 . . . . . . A 7 ARG HB2 . 30439 1 92 . 1 . 1 7 7 ARG HB3 H 1 1.706 0.001 . . . . . . A 7 ARG HB3 . 30439 1 93 . 1 . 1 7 7 ARG HG2 H 1 1.616 0.005 . . . . . . A 7 ARG HG2 . 30439 1 94 . 1 . 1 7 7 ARG HG3 H 1 1.636 0.009 . . . . . . A 7 ARG HG3 . 30439 1 95 . 1 . 1 7 7 ARG HD2 H 1 3.166 0.010 . . . . . . A 7 ARG HD2 . 30439 1 96 . 1 . 1 7 7 ARG HD3 H 1 3.142 0.004 . . . . . . A 7 ARG HD3 . 30439 1 97 . 1 . 1 7 7 ARG HE H 1 7.208 0.001 . . . . . . A 7 ARG HE . 30439 1 98 . 1 . 1 7 7 ARG CA C 13 56.195 0.000 . . . . . . A 7 ARG CA . 30439 1 99 . 1 . 1 7 7 ARG CB C 13 30.559 0.003 . . . . . . A 7 ARG CB . 30439 1 100 . 1 . 1 7 7 ARG CG C 13 30.160 0.003 . . . . . . A 7 ARG CG . 30439 1 101 . 1 . 1 7 7 ARG CD C 13 46.231 0.013 . . . . . . A 7 ARG CD . 30439 1 102 . 1 . 1 7 7 ARG N N 15 118.924 0.000 . . . . . . A 7 ARG N . 30439 1 103 . 1 . 1 8 8 LEU H H 1 8.063 0.001 . . . . . . A 8 LEU H . 30439 1 104 . 1 . 1 8 8 LEU HA H 1 4.250 0.005 . . . . . . A 8 LEU HA . 30439 1 105 . 1 . 1 8 8 LEU HB2 H 1 1.691 0.003 . . . . . . A 8 LEU HB2 . 30439 1 106 . 1 . 1 8 8 LEU HB3 H 1 1.717 0.000 . . . . . . A 8 LEU HB3 . 30439 1 107 . 1 . 1 8 8 LEU HG H 1 1.604 0.001 . . . . . . A 8 LEU HG . 30439 1 108 . 1 . 1 8 8 LEU HD11 H 1 0.890 0.003 . . . . . . A 8 LEU HD11 . 30439 1 109 . 1 . 1 8 8 LEU HD12 H 1 0.890 0.003 . . . . . . A 8 LEU HD12 . 30439 1 110 . 1 . 1 8 8 LEU HD13 H 1 0.890 0.003 . . . . . . A 8 LEU HD13 . 30439 1 111 . 1 . 1 8 8 LEU HD21 H 1 0.829 0.003 . . . . . . A 8 LEU HD21 . 30439 1 112 . 1 . 1 8 8 LEU HD22 H 1 0.829 0.003 . . . . . . A 8 LEU HD22 . 30439 1 113 . 1 . 1 8 8 LEU HD23 H 1 0.829 0.003 . . . . . . A 8 LEU HD23 . 30439 1 114 . 1 . 1 8 8 LEU CA C 13 59.624 0.000 . . . . . . A 8 LEU CA . 30439 1 115 . 1 . 1 8 8 LEU CB C 13 45.638 0.006 . . . . . . A 8 LEU CB . 30439 1 116 . 1 . 1 8 8 LEU CG C 13 27.053 0.000 . . . . . . A 8 LEU CG . 30439 1 117 . 1 . 1 8 8 LEU CD1 C 13 27.530 0.000 . . . . . . A 8 LEU CD1 . 30439 1 118 . 1 . 1 8 8 LEU CD2 C 13 26.023 0.000 . . . . . . A 8 LEU CD2 . 30439 1 119 . 1 . 1 8 8 LEU N N 15 120.348 0.000 . . . . . . A 8 LEU N . 30439 1 120 . 1 . 1 9 9 GLY H H 1 8.137 0.001 . . . . . . A 9 GLY H . 30439 1 121 . 1 . 1 9 9 GLY HA2 H 1 3.889 0.015 . . . . . . A 9 GLY HA2 . 30439 1 122 . 1 . 1 9 9 GLY HA3 H 1 3.820 0.001 . . . . . . A 9 GLY HA3 . 30439 1 123 . 1 . 1 9 9 GLY CA C 13 49.734 0.037 . . . . . . A 9 GLY CA . 30439 1 124 . 1 . 1 9 9 GLY N N 15 106.621 0.000 . . . . . . A 9 GLY N . 30439 1 125 . 1 . 1 10 10 LYS H H 1 7.937 0.001 . . . . . . A 10 LYS H . 30439 1 126 . 1 . 1 10 10 LYS HA H 1 4.138 0.000 . . . . . . A 10 LYS HA . 30439 1 127 . 1 . 1 10 10 LYS HB2 H 1 1.893 0.003 . . . . . . A 10 LYS HB2 . 30439 1 128 . 1 . 1 10 10 LYS HB3 H 1 1.831 0.000 . . . . . . A 10 LYS HB3 . 30439 1 129 . 1 . 1 10 10 LYS HG2 H 1 1.419 0.000 . . . . . . A 10 LYS HG2 . 30439 1 130 . 1 . 1 10 10 LYS HG3 H 1 1.500 0.000 . . . . . . A 10 LYS HG3 . 30439 1 131 . 1 . 1 10 10 LYS HD2 H 1 1.695 0.000 . . . . . . A 10 LYS HD2 . 30439 1 132 . 1 . 1 10 10 LYS HD3 H 1 1.705 0.007 . . . . . . A 10 LYS HD3 . 30439 1 133 . 1 . 1 10 10 LYS HE2 H 1 2.948 0.000 . . . . . . A 10 LYS HE2 . 30439 1 134 . 1 . 1 10 10 LYS HE3 H 1 2.959 0.000 . . . . . . A 10 LYS HE3 . 30439 1 135 . 1 . 1 10 10 LYS CA C 13 61.788 0.000 . . . . . . A 10 LYS CA . 30439 1 136 . 1 . 1 10 10 LYS CB C 13 36.000 0.002 . . . . . . A 10 LYS CB . 30439 1 137 . 1 . 1 10 10 LYS CG C 13 28.372 0.001 . . . . . . A 10 LYS CG . 30439 1 138 . 1 . 1 10 10 LYS CD C 13 30.009 0.002 . . . . . . A 10 LYS CD . 30439 1 139 . 1 . 1 10 10 LYS CE C 13 45.055 0.005 . . . . . . A 10 LYS CE . 30439 1 140 . 1 . 1 10 10 LYS N N 15 120.822 0.000 . . . . . . A 10 LYS N . 30439 1 141 . 1 . 1 11 11 LYS H H 1 7.930 0.000 . . . . . . A 11 LYS H . 30439 1 142 . 1 . 1 11 11 LYS HA H 1 4.160 0.000 . . . . . . A 11 LYS HA . 30439 1 143 . 1 . 1 11 11 LYS HB2 H 1 1.820 0.001 . . . . . . A 11 LYS HB2 . 30439 1 144 . 1 . 1 11 11 LYS HB3 H 1 1.907 0.000 . . . . . . A 11 LYS HB3 . 30439 1 145 . 1 . 1 11 11 LYS HG2 H 1 1.419 0.000 . . . . . . A 11 LYS HG2 . 30439 1 146 . 1 . 1 11 11 LYS HG3 H 1 1.501 0.000 . . . . . . A 11 LYS HG3 . 30439 1 147 . 1 . 1 11 11 LYS HD2 H 1 1.698 0.006 . . . . . . A 11 LYS HD2 . 30439 1 148 . 1 . 1 11 11 LYS HD3 H 1 1.709 0.000 . . . . . . A 11 LYS HD3 . 30439 1 149 . 1 . 1 11 11 LYS HE2 H 1 2.935 0.000 . . . . . . A 11 LYS HE2 . 30439 1 150 . 1 . 1 11 11 LYS HE3 H 1 2.964 0.000 . . . . . . A 11 LYS HE3 . 30439 1 151 . 1 . 1 11 11 LYS CA C 13 61.479 0.000 . . . . . . A 11 LYS CA . 30439 1 152 . 1 . 1 11 11 LYS CB C 13 35.888 0.000 . . . . . . A 11 LYS CB . 30439 1 153 . 1 . 1 11 11 LYS CG C 13 28.197 0.002 . . . . . . A 11 LYS CG . 30439 1 154 . 1 . 1 11 11 LYS CD C 13 30.324 0.001 . . . . . . A 11 LYS CD . 30439 1 155 . 1 . 1 11 11 LYS CE C 13 45.421 0.004 . . . . . . A 11 LYS CE . 30439 1 156 . 1 . 1 11 11 LYS N N 15 119.429 0.000 . . . . . . A 11 LYS N . 30439 1 157 . 1 . 1 12 12 ILE H H 1 7.952 0.001 . . . . . . A 12 ILE H . 30439 1 158 . 1 . 1 12 12 ILE HA H 1 3.946 0.006 . . . . . . A 12 ILE HA . 30439 1 159 . 1 . 1 12 12 ILE HB H 1 1.845 0.002 . . . . . . A 12 ILE HB . 30439 1 160 . 1 . 1 12 12 ILE HG12 H 1 1.149 0.002 . . . . . . A 12 ILE HG12 . 30439 1 161 . 1 . 1 12 12 ILE HG13 H 1 1.543 0.002 . . . . . . A 12 ILE HG13 . 30439 1 162 . 1 . 1 12 12 ILE HG21 H 1 0.888 0.002 . . . . . . A 12 ILE HG21 . 30439 1 163 . 1 . 1 12 12 ILE HG22 H 1 0.888 0.002 . . . . . . A 12 ILE HG22 . 30439 1 164 . 1 . 1 12 12 ILE HG23 H 1 0.888 0.002 . . . . . . A 12 ILE HG23 . 30439 1 165 . 1 . 1 12 12 ILE HD11 H 1 0.826 0.002 . . . . . . A 12 ILE HD11 . 30439 1 166 . 1 . 1 12 12 ILE HD12 H 1 0.826 0.002 . . . . . . A 12 ILE HD12 . 30439 1 167 . 1 . 1 12 12 ILE HD13 H 1 0.826 0.002 . . . . . . A 12 ILE HD13 . 30439 1 168 . 1 . 1 12 12 ILE CA C 13 65.489 0.000 . . . . . . A 12 ILE CA . 30439 1 169 . 1 . 1 12 12 ILE CB C 13 41.930 0.000 . . . . . . A 12 ILE CB . 30439 1 170 . 1 . 1 12 12 ILE CG1 C 13 31.244 0.021 . . . . . . A 12 ILE CG1 . 30439 1 171 . 1 . 1 12 12 ILE CG2 C 13 20.222 0.000 . . . . . . A 12 ILE CG2 . 30439 1 172 . 1 . 1 12 12 ILE CD1 C 13 15.905 0.000 . . . . . . A 12 ILE CD1 . 30439 1 173 . 1 . 1 12 12 ILE N N 15 119.206 0.000 . . . . . . A 12 ILE N . 30439 1 174 . 1 . 1 13 13 ARG H H 1 7.885 0.001 . . . . . . A 13 ARG H . 30439 1 175 . 1 . 1 13 13 ARG HA H 1 4.158 0.003 . . . . . . A 13 ARG HA . 30439 1 176 . 1 . 1 13 13 ARG HB2 H 1 1.702 0.001 . . . . . . A 13 ARG HB2 . 30439 1 177 . 1 . 1 13 13 ARG HB3 H 1 1.840 0.003 . . . . . . A 13 ARG HB3 . 30439 1 178 . 1 . 1 13 13 ARG HG2 H 1 1.581 0.002 . . . . . . A 13 ARG HG2 . 30439 1 179 . 1 . 1 13 13 ARG HG3 H 1 1.611 0.006 . . . . . . A 13 ARG HG3 . 30439 1 180 . 1 . 1 13 13 ARG HD2 H 1 3.172 0.005 . . . . . . A 13 ARG HD2 . 30439 1 181 . 1 . 1 13 13 ARG HD3 H 1 3.136 0.003 . . . . . . A 13 ARG HD3 . 30439 1 182 . 1 . 1 13 13 ARG HE H 1 7.161 0.001 . . . . . . A 13 ARG HE . 30439 1 183 . 1 . 1 13 13 ARG CA C 13 56.945 0.000 . . . . . . A 13 ARG CA . 30439 1 184 . 1 . 1 13 13 ARG CB C 13 30.575 0.000 . . . . . . A 13 ARG CB . 30439 1 185 . 1 . 1 13 13 ARG CG C 13 30.288 0.001 . . . . . . A 13 ARG CG . 30439 1 186 . 1 . 1 13 13 ARG CD C 13 46.544 0.004 . . . . . . A 13 ARG CD . 30439 1 187 . 1 . 1 13 13 ARG N N 15 121.013 0.000 . . . . . . A 13 ARG N . 30439 1 188 . 1 . 1 14 14 LEU H H 1 7.936 0.001 . . . . . . A 14 LEU H . 30439 1 189 . 1 . 1 14 14 LEU HA H 1 4.240 0.003 . . . . . . A 14 LEU HA . 30439 1 190 . 1 . 1 14 14 LEU HB2 H 1 1.679 0.000 . . . . . . A 14 LEU HB2 . 30439 1 191 . 1 . 1 14 14 LEU HB3 H 1 1.735 0.001 . . . . . . A 14 LEU HB3 . 30439 1 192 . 1 . 1 14 14 LEU HG H 1 1.596 0.001 . . . . . . A 14 LEU HG . 30439 1 193 . 1 . 1 14 14 LEU HD11 H 1 0.900 0.001 . . . . . . A 14 LEU HD11 . 30439 1 194 . 1 . 1 14 14 LEU HD12 H 1 0.900 0.001 . . . . . . A 14 LEU HD12 . 30439 1 195 . 1 . 1 14 14 LEU HD13 H 1 0.900 0.001 . . . . . . A 14 LEU HD13 . 30439 1 196 . 1 . 1 14 14 LEU HD21 H 1 0.850 0.001 . . . . . . A 14 LEU HD21 . 30439 1 197 . 1 . 1 14 14 LEU HD22 H 1 0.850 0.001 . . . . . . A 14 LEU HD22 . 30439 1 198 . 1 . 1 14 14 LEU HD23 H 1 0.850 0.001 . . . . . . A 14 LEU HD23 . 30439 1 199 . 1 . 1 14 14 LEU CA C 13 59.876 0.000 . . . . . . A 14 LEU CA . 30439 1 200 . 1 . 1 14 14 LEU CB C 13 45.831 0.005 . . . . . . A 14 LEU CB . 30439 1 201 . 1 . 1 14 14 LEU CG C 13 27.167 0.000 . . . . . . A 14 LEU CG . 30439 1 202 . 1 . 1 14 14 LEU CD1 C 13 27.808 0.000 . . . . . . A 14 LEU CD1 . 30439 1 203 . 1 . 1 14 14 LEU CD2 C 13 26.882 0.000 . . . . . . A 14 LEU CD2 . 30439 1 204 . 1 . 1 14 14 LEU N N 15 120.224 0.000 . . . . . . A 14 LEU N . 30439 1 205 . 1 . 1 15 15 ALA H H 1 7.964 0.001 . . . . . . A 15 ALA H . 30439 1 206 . 1 . 1 15 15 ALA HA H 1 4.167 0.000 . . . . . . A 15 ALA HA . 30439 1 207 . 1 . 1 15 15 ALA HB1 H 1 1.419 0.000 . . . . . . A 15 ALA HB1 . 30439 1 208 . 1 . 1 15 15 ALA HB2 H 1 1.419 0.000 . . . . . . A 15 ALA HB2 . 30439 1 209 . 1 . 1 15 15 ALA HB3 H 1 1.419 0.000 . . . . . . A 15 ALA HB3 . 30439 1 210 . 1 . 1 15 15 ALA CA C 13 60.145 0.000 . . . . . . A 15 ALA CA . 30439 1 211 . 1 . 1 15 15 ALA CB C 13 21.684 0.000 . . . . . . A 15 ALA CB . 30439 1 212 . 1 . 1 15 15 ALA N N 15 122.069 0.000 . . . . . . A 15 ALA N . 30439 1 213 . 1 . 1 16 16 ALA H H 1 7.903 0.001 . . . . . . A 16 ALA H . 30439 1 214 . 1 . 1 16 16 ALA HA H 1 4.176 0.007 . . . . . . A 16 ALA HA . 30439 1 215 . 1 . 1 16 16 ALA HB1 H 1 1.381 0.002 . . . . . . A 16 ALA HB1 . 30439 1 216 . 1 . 1 16 16 ALA HB2 H 1 1.381 0.002 . . . . . . A 16 ALA HB2 . 30439 1 217 . 1 . 1 16 16 ALA HB3 H 1 1.381 0.002 . . . . . . A 16 ALA HB3 . 30439 1 218 . 1 . 1 16 16 ALA CA C 13 60.868 0.000 . . . . . . A 16 ALA CA . 30439 1 219 . 1 . 1 16 16 ALA CB C 13 21.860 0.000 . . . . . . A 16 ALA CB . 30439 1 220 . 1 . 1 16 16 ALA N N 15 119.923 0.000 . . . . . . A 16 ALA N . 30439 1 221 . 1 . 1 17 17 ALA H H 1 7.705 0.003 . . . . . . A 17 ALA H . 30439 1 222 . 1 . 1 17 17 ALA HA H 1 4.202 0.002 . . . . . . A 17 ALA HA . 30439 1 223 . 1 . 1 17 17 ALA HB1 H 1 1.266 0.003 . . . . . . A 17 ALA HB1 . 30439 1 224 . 1 . 1 17 17 ALA HB2 H 1 1.266 0.003 . . . . . . A 17 ALA HB2 . 30439 1 225 . 1 . 1 17 17 ALA HB3 H 1 1.266 0.003 . . . . . . A 17 ALA HB3 . 30439 1 226 . 1 . 1 17 17 ALA CA C 13 60.930 0.000 . . . . . . A 17 ALA CA . 30439 1 227 . 1 . 1 17 17 ALA CB C 13 22.084 0.000 . . . . . . A 17 ALA CB . 30439 1 228 . 1 . 1 17 17 ALA N N 15 123.661 0.000 . . . . . . A 17 ALA N . 30439 1 229 . 1 . 1 18 18 PHE H H 1 7.735 0.001 . . . . . . A 18 PHE H . 30439 1 230 . 1 . 1 18 18 PHE HA H 1 4.579 0.002 . . . . . . A 18 PHE HA . 30439 1 231 . 1 . 1 18 18 PHE HB2 H 1 3.216 0.001 . . . . . . A 18 PHE HB2 . 30439 1 232 . 1 . 1 18 18 PHE HB3 H 1 2.998 0.001 . . . . . . A 18 PHE HB3 . 30439 1 233 . 1 . 1 18 18 PHE CA C 13 60.934 0.000 . . . . . . A 18 PHE CA . 30439 1 234 . 1 . 1 18 18 PHE CB C 13 42.640 0.000 . . . . . . A 18 PHE CB . 30439 1 235 . 1 . 1 18 18 PHE N N 15 117.370 0.000 . . . . . . A 18 PHE N . 30439 1 236 . 1 . 1 19 19 LYS H H 1 7.704 0.002 . . . . . . A 19 LYS H . 30439 1 237 . 1 . 1 19 19 LYS HA H 1 4.247 0.000 . . . . . . A 19 LYS HA . 30439 1 238 . 1 . 1 19 19 LYS HB2 H 1 1.757 0.000 . . . . . . A 19 LYS HB2 . 30439 1 239 . 1 . 1 19 19 LYS HB3 H 1 1.849 0.000 . . . . . . A 19 LYS HB3 . 30439 1 240 . 1 . 1 19 19 LYS HG2 H 1 1.371 0.000 . . . . . . A 19 LYS HG2 . 30439 1 241 . 1 . 1 19 19 LYS HG3 H 1 1.426 0.001 . . . . . . A 19 LYS HG3 . 30439 1 242 . 1 . 1 19 19 LYS HD2 H 1 1.656 0.001 . . . . . . A 19 LYS HD2 . 30439 1 243 . 1 . 1 19 19 LYS HD3 H 1 1.681 0.000 . . . . . . A 19 LYS HD3 . 30439 1 244 . 1 . 1 19 19 LYS HE2 H 1 2.935 0.000 . . . . . . A 19 LYS HE2 . 30439 1 245 . 1 . 1 19 19 LYS HE3 H 1 2.956 0.000 . . . . . . A 19 LYS HE3 . 30439 1 246 . 1 . 1 19 19 LYS CA C 13 59.749 0.000 . . . . . . A 19 LYS CA . 30439 1 247 . 1 . 1 19 19 LYS CB C 13 36.512 0.005 . . . . . . A 19 LYS CB . 30439 1 248 . 1 . 1 19 19 LYS CG C 13 27.722 0.002 . . . . . . A 19 LYS CG . 30439 1 249 . 1 . 1 19 19 LYS CD C 13 30.292 0.002 . . . . . . A 19 LYS CD . 30439 1 250 . 1 . 1 19 19 LYS CE C 13 45.619 0.014 . . . . . . A 19 LYS CE . 30439 1 251 . 1 . 1 19 19 LYS N N 15 120.226 0.000 . . . . . . A 19 LYS N . 30439 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 30439 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _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 4.451 8.807 1 T 3.058e+05 0.00e+00 a 0 20 18 0 2 4.414 3.417 1 T 9.589e+05 0.00e+00 a 0 4 13 0 3 4.415 3.392 1 T 1.145e+06 0.00e+00 a 0 4 14 0 4 4.152 8.451 1 T 1.878e+06 0.00e+00 a 0 39 37 0 5 4.229 7.782 1 T 1.497e+06 0.00e+00 a 0 65 63 0 6 4.159 7.662 1 T 1.246e+06 0.00e+00 a 0 87 85 0 7 4.577 7.735 1 T 7.274e+05 0.00e+00 a 0 343 341 0 8 4.246 7.703 1 T 2.937e+06 0.00e+00 a 0 366 364 0 9 4.203 7.705 1 T 2.054e+06 0.00e+00 a 0 333 331 0 10 3.950 7.953 1 T 1.827e+06 0.00e+00 a 0 243 241 0 11 4.156 7.886 1 T 1.521e+06 0.00e+00 a 0 264 262 0 12 4.210 7.860 1 T 1.650e+06 0.00e+00 a 0 135 133 0 13 3.900 8.137 1 T 1.062e+06 0.00e+00 a 0 184 182 0 14 3.820 8.136 1 T 1.199e+06 0.00e+00 a 0 185 182 0 15 4.138 7.937 1 T 2.804e+06 0.00e+00 a 0 191 189 0 16 4.247 8.064 1 T 1.296e+06 0.00e+00 a 0 162 160 0 17 4.242 7.935 1 T 1.438e+06 0.00e+00 a 0 291 289 0 18 4.167 7.963 1 T 6.613e+05 0.00e+00 a 0 313 311 0 19 4.179 7.903 1 T 8.599e+05 0.00e+00 a 0 323 321 0 22 4.160 7.930 1 T 2.389e+06 0.00e+00 a 0 217 215 0 23 4.121 7.918 1 T 2.495e+06 0.00e+00 a 0 109 107 0 24 4.202 7.208 1 T 2.020e+05 0.00e+00 a 0 135 149 0 25 4.159 7.163 1 T 2.645e+05 0.00e+00 a 0 264 278 0 26 2.581 8.806 1 T 2.455e+05 0.00e+00 a 0 26 18 0 28 2.071 8.815 1 T 1.573e+05 0.00e+00 a 0 22 18 0 29 2.074 8.802 1 T 2.320e+05 0.00e+00 a 0 30 18 0 30 2.040 8.806 1 T 8.889e+04 0.00e+00 a 0 23 18 0 31 2.962 8.451 1 T 6.604e+04 0.00e+00 a 0 53 37 0 33 1.680 8.451 1 T 2.619e+05 0.00e+00 a 0 49 37 0 34 1.477 8.451 1 T 2.768e+05 0.00e+00 a 0 45 37 0 35 1.386 8.452 1 T 2.728e+05 0.00e+00 a 0 46 37 0 36 4.413 2.474 1 T 5.672e+05 0.00e+00 a 0 4 6 0 37 4.416 2.098 1 T 4.364e+05 0.00e+00 a 0 4 10 0 38 4.416 2.058 1 T 9.919e+05 0.00e+00 a 0 4 11 0 39 4.415 2.011 1 T 1.526e+05 0.00e+00 a 0 4 7 0 41 0.908 7.782 1 T 2.738e+05 0.00e+00 a 0 72 63 0 42 0.864 7.781 1 T 2.483e+05 0.00e+00 a 0 73 63 0 43 1.708 7.660 1 T 7.134e+05 0.00e+00 a 0 89 85 0 44 1.605 7.660 1 T 4.923e+05 0.00e+00 a 0 93 85 0 45 0.920 7.662 1 T 1.587e+05 0.00e+00 a 0 94 85 0 46 0.845 7.662 1 T 1.346e+05 0.00e+00 a 0 95 85 0 48 2.945 7.915 1 T 7.751e+04 0.00e+00 a 0 123 107 0 50 1.672 7.918 1 T 4.830e+05 0.00e+00 a 0 119 107 0 52 3.157 7.859 1 T 2.560e+05 0.00e+00 a 0 145 133 0 53 1.884 7.859 1 T 7.365e+05 0.00e+00 a 0 137 133 0 54 1.707 7.860 1 T 3.176e+05 0.00e+00 a 0 138 133 0 55 1.628 7.859 1 T 3.262e+05 0.00e+00 a 0 142 133 0 56 1.694 8.063 1 T 9.234e+05 0.00e+00 a 0 164 160 0 57 1.604 8.065 1 T 5.177e+05 0.00e+00 a 0 168 160 0 58 0.892 8.063 1 T 1.399e+05 0.00e+00 a 0 169 160 0 59 0.830 8.064 1 T 1.610e+05 0.00e+00 a 0 170 160 0 60 2.948 7.937 1 T 1.010e+05 0.00e+00 a 0 205 189 0 64 1.596 7.936 1 T 5.705e+05 0.00e+00 a 0 297 289 0 67 1.685 7.919 1 T 4.681e+05 0.00e+00 a 0 120 107 0 71 1.832 8.449 1 T 2.134e+05 0.00e+00 a 0 42 37 0 72 1.757 8.450 1 T 5.008e+05 0.00e+00 a 0 41 37 0 73 1.693 8.450 1 T 2.408e+05 0.00e+00 a 0 50 37 0 74 2.943 8.451 1 T 5.470e+04 0.00e+00 a 0 54 37 0 76 1.629 7.780 1 T 1.524e+06 0.00e+00 a 0 67 63 0 77 1.622 7.781 1 T 1.524e+06 0.00e+00 a 0 68 63 0 78 1.575 7.782 1 T 9.701e+05 0.00e+00 a 0 71 63 0 79 1.695 7.661 1 T 6.938e+05 0.00e+00 a 0 90 85 0 80 3.144 7.860 1 T 2.226e+05 0.00e+00 a 0 146 133 0 81 1.618 7.860 1 T 3.262e+05 0.00e+00 a 0 141 133 0 82 1.717 8.061 1 T 6.728e+05 0.00e+00 a 0 165 160 0 87 1.679 7.936 1 T 1.030e+06 0.00e+00 a 0 293 289 0 89 0.899 7.936 1 T 4.464e+05 0.00e+00 a 0 298 289 0 90 0.849 7.936 1 T 3.687e+05 0.00e+00 a 0 299 289 0 91 1.734 7.935 1 T 9.553e+05 0.00e+00 a 0 294 289 0 92 1.891 7.935 1 T 8.624e+05 0.00e+00 a 0 193 189 0 93 1.831 7.935 1 T 1.047e+06 0.00e+00 a 0 194 189 0 94 1.695 7.936 1 T 1.109e+06 0.00e+00 a 0 201 189 0 95 1.709 7.935 1 T 1.117e+06 0.00e+00 a 0 202 189 0 98 1.867 7.917 1 T 7.676e+05 0.00e+00 a 0 111 107 0 99 1.810 7.917 1 T 8.211e+05 0.00e+00 a 0 112 107 0 100 1.844 7.952 1 T 4.305e+05 0.00e+00 a 0 245 241 0 104 1.150 7.952 1 T 6.645e+04 0.00e+00 a 0 252 241 0 105 1.541 7.951 1 T 6.423e+04 0.00e+00 a 0 253 241 0 108 0.888 7.952 1 T 4.570e+05 0.00e+00 a 0 246 241 0 109 0.826 7.953 1 T 9.036e+04 0.00e+00 a 0 255 241 0 110 3.168 7.885 1 T 1.425e+05 0.00e+00 a 0 274 262 0 111 3.134 7.885 1 T 1.694e+05 0.00e+00 a 0 275 262 0 112 1.837 7.884 1 T 6.998e+05 0.00e+00 a 0 267 262 0 113 1.702 7.884 1 T 2.688e+05 0.00e+00 a 0 266 262 0 115 1.608 7.885 1 T 2.435e+05 0.00e+00 a 0 271 262 0 116 1.579 7.885 1 T 2.043e+05 0.00e+00 a 0 270 262 0 117 1.419 7.965 1 T 2.549e+06 0.00e+00 a 0 314 311 0 118 1.380 7.902 1 T 3.329e+06 0.00e+00 a 0 324 321 0 119 1.268 7.705 1 T 4.111e+06 0.00e+00 a 0 334 331 0 120 3.217 7.735 1 T 1.883e+06 0.00e+00 a 0 345 341 0 121 2.998 7.733 1 T 2.502e+06 0.00e+00 a 0 346 341 0 122 2.956 7.704 1 T 6.787e+04 0.00e+00 a 0 381 364 0 123 2.935 7.702 1 T 6.535e+04 0.00e+00 a 0 380 364 0 124 1.849 7.704 1 T 9.380e+05 0.00e+00 a 0 369 364 0 125 1.757 7.704 1 T 1.144e+06 0.00e+00 a 0 368 364 0 126 1.681 7.704 1 T 6.351e+05 0.00e+00 a 0 377 364 0 127 1.656 7.703 1 T 6.198e+05 0.00e+00 a 0 376 364 0 128 1.427 7.703 1 T 7.718e+05 0.00e+00 a 0 373 364 0 129 1.371 7.703 1 T 6.325e+05 0.00e+00 a 0 372 364 0 131 1.499 7.916 1 T 3.247e+05 0.00e+00 a 0 115 107 0 132 1.419 7.918 1 T 4.299e+05 0.00e+00 a 0 116 107 0 133 2.960 7.917 1 T 8.489e+04 0.00e+00 a 0 124 107 0 134 2.959 7.937 1 T 7.468e+04 0.00e+00 a 0 206 189 0 135 1.499 7.938 1 T 3.645e+05 0.00e+00 a 0 198 189 0 136 1.419 7.937 1 T 2.187e+05 0.00e+00 a 0 197 189 0 137 2.964 7.929 1 T 1.144e+05 0.00e+00 a 0 232 215 0 138 2.935 7.929 1 T 1.204e+05 0.00e+00 a 0 231 215 0 139 1.907 7.930 1 T 8.226e+05 0.00e+00 a 0 220 215 0 140 1.819 7.930 1 T 1.045e+06 0.00e+00 a 0 219 215 0 141 1.709 7.930 1 T 1.021e+06 0.00e+00 a 0 228 215 0 142 1.695 7.929 1 T 1.067e+06 0.00e+00 a 0 227 215 0 143 1.501 7.930 1 T 5.668e+05 0.00e+00 a 0 224 215 0 144 1.419 7.929 1 T 3.535e+05 0.00e+00 a 0 223 215 0 149 7.274 7.398 1 T 8.764e+04 0.00e+00 a 0 0 0 0 151 3.180 7.207 1 T 8.393e+05 0.00e+00 a 0 145 149 0 152 3.136 7.207 1 T 1.277e+06 0.00e+00 a 0 146 149 0 153 3.179 7.159 1 T 1.229e+06 0.00e+00 a 0 274 278 0 154 3.134 7.161 1 T 1.442e+06 0.00e+00 a 0 275 278 0 155 1.893 7.209 1 T 6.103e+05 0.00e+00 a 0 137 149 0 156 1.704 7.207 1 T 4.305e+05 0.00e+00 a 0 138 149 0 157 1.647 7.209 1 T 3.621e+05 0.00e+00 a 0 142 149 0 158 1.610 7.207 1 T 3.434e+05 0.00e+00 a 0 141 149 0 159 1.842 7.162 1 T 8.499e+05 0.00e+00 a 0 267 278 0 160 1.704 7.161 1 T 4.603e+05 0.00e+00 a 0 266 278 0 161 1.618 7.162 1 T 3.413e+05 0.00e+00 a 0 271 278 0 162 1.584 7.163 1 T 4.335e+05 0.00e+00 a 0 270 278 0 164 4.725 8.807 1 T 3.278e+05 0.00e+00 a 0 0 0 0 165 1.240 7.788 1 T 5.545e+04 0.00e+00 a 0 0 0 0 166 1.371 8.029 1 T 4.521e+04 0.00e+00 a 0 0 0 0 170 4.738 7.261 1 T 8.507e+05 0.00e+00 a 0 0 0 0 171 4.735 7.205 1 T 4.286e+05 0.00e+00 a 0 0 0 0 172 3.420 2.474 1 T 5.074e+05 0.00e+00 a 0 13 6 0 173 3.391 2.476 1 T 7.096e+05 0.00e+00 a 0 14 6 0 174 3.419 2.100 1 T 4.999e+05 0.00e+00 a 0 13 10 0 175 3.390 2.099 1 T 4.813e+05 0.00e+00 a 0 14 10 0 176 3.390 2.058 1 T 1.486e+06 0.00e+00 a 0 14 11 0 177 3.421 2.059 1 T 1.397e+06 0.00e+00 a 0 13 11 0 178 3.420 2.010 1 T 4.573e+05 0.00e+00 a 0 13 7 0 179 3.391 2.010 1 T 5.388e+05 0.00e+00 a 0 14 7 0 180 2.472 3.419 1 T 7.151e+05 0.00e+00 a 0 6 13 0 181 2.475 3.389 1 T 8.153e+05 0.00e+00 a 0 6 14 0 182 2.010 3.432 1 T 1.380e+05 0.00e+00 a 0 7 13 0 183 2.010 3.389 1 T 8.513e+05 0.00e+00 a 0 7 14 0 184 2.057 3.390 1 T 1.541e+06 0.00e+00 a 0 11 14 0 185 2.101 3.390 1 T 4.744e+05 0.00e+00 a 0 10 14 0 186 2.056 3.432 1 T 3.138e+05 0.00e+00 a 0 11 13 0 187 2.100 3.430 1 T 2.812e+05 0.00e+00 a 0 10 13 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 . . 30439 1 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30439 1 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30439 1 stop_ save_