data_36343 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36343 _Entry.Title ; a new lasso peptide koreensin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-13 _Entry.Accession_date 2020-05-07 _Entry.Last_release_date 2020-05-07 _Entry.Original_release_date 2020-05-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 36343 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 H. Hemmi H. . . . 36343 2 S. Kodani S. . . . 36343 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 36343 'lasso peptide' . 36343 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36343 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 36343 '1H chemical shifts' 108 36343 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 . . 2022-12-09 2020-04-13 update BMRB 'update entry citation' 36343 1 . . 2020-09-07 2020-04-13 original author 'original release' 36343 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7BW5 'BMRB Entry Tracking System' 36343 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36343 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32855516 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Heterologous production of new lasso peptide koreensin based on genome mining ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Antibiot. (Tokyo)' _Citation.Journal_name_full 'The Journal of antibiotics' _Citation.Journal_volume 74 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1881-1469 _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 42 _Citation.Page_last 50 _Citation.Year 2021 _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 Hiroki Fuwa H. . . . 36343 1 2 Hikaru Hemmi H. . . . 36343 1 3 Issara Kaweewan I. . . . 36343 1 4 Ikko Kozaki I. . . . 36343 1 5 Hiroyuki Honda H. . . . 36343 1 6 Shinya Kodani S. . . . 36343 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36343 _Assembly.ID 1 _Assembly.Name 'lasso peptide koreensin' _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 . . . . . . 36343 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36343 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'lasso peptide koreensin' _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 ; GPKGDFPDVGDGRILAG ; _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1672.839 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 36343 1 2 2 PRO . 36343 1 3 3 LYS . 36343 1 4 4 GLY . 36343 1 5 5 ASP . 36343 1 6 6 PHE . 36343 1 7 7 PRO . 36343 1 8 8 ASP . 36343 1 9 9 VAL . 36343 1 10 10 GLY . 36343 1 11 11 ASP . 36343 1 12 12 GLY . 36343 1 13 13 ARG . 36343 1 14 14 ILE . 36343 1 15 15 LEU . 36343 1 16 16 ALA . 36343 1 17 17 GLY . 36343 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 . GLY 1 1 36343 1 . PRO 2 2 36343 1 . LYS 3 3 36343 1 . GLY 4 4 36343 1 . ASP 5 5 36343 1 . PHE 6 6 36343 1 . PRO 7 7 36343 1 . ASP 8 8 36343 1 . VAL 9 9 36343 1 . GLY 10 10 36343 1 . ASP 11 11 36343 1 . GLY 12 12 36343 1 . ARG 13 13 36343 1 . ILE 14 14 36343 1 . LEU 15 15 36343 1 . ALA 16 16 36343 1 . GLY 17 17 36343 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 36343 _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 . 93064 organism . 'Sphingomonas koreensis' 'Sphingomonas koreensis' . . Bacteria . Sphingomonas koreensis . . . . . . . . . . . . . 36343 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 36343 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Novosphingobium subterraneum' . . 48936 Novosphingobium subterraneum . . . . . . . . . . 36343 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36343 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.0 mg/mL non labeled koreensin, DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 koreensin 'natural abundance' 1 $assembly 1 $entity_1 . protein 3.0 . . mg/mL . . . . 36343 1 2 DMSO-d6 [U-2H] . . . . . solvent 100 . . % . . . . 36343 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 36343 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 36343 1 pressure 1 . atm 36343 1 temperature 298 . K 36343 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36343 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.1 _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' . . 36343 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36343 1 'structure calculation' . 36343 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36343 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36343 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36343 2 'peak picking' . 36343 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36343 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36343 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36343 3 processing . 36343 3 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 36343 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36343 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36343 _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 . . . 36343 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 36343 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 36343 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 1 2 '1D 13C' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 1 3 DEPT-135 no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36343 1 6 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 1 9 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36343 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 36343 _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 DMSO-d6 'methyl carbons' . . . . ppm 39.7 internal direct 1 . . . . . 36343 1 H 1 DMSO-d6 'methyl protons' . . . . ppm 2.49 internal direct 1 . . . . . 36343 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 36343 _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 '1D 1H' 1 $sample_1 isotropic 36343 1 2 '1D 13C' 1 $sample_1 isotropic 36343 1 3 DEPT-135 1 $sample_1 isotropic 36343 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36343 1 5 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36343 1 6 '2D DQF-COSY' 1 $sample_1 isotropic 36343 1 7 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36343 1 8 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36343 1 9 '2D 1H-13C HMBC' 1 $sample_1 isotropic 36343 1 10 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36343 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 GLY H H 1 7.63 . . 1 . . . . A 1 GLY H1 . 36343 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.43 . . 2 . . . . A 1 GLY HA2 . 36343 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.44 . . 2 . . . . A 1 GLY HA3 . 36343 1 4 . 1 . 1 1 1 GLY C C 13 168.5 . . 1 . . . . A 1 GLY C . 36343 1 5 . 1 . 1 1 1 GLY CA C 13 42.8 . . 1 . . . . A 1 GLY CA . 36343 1 6 . 1 . 1 2 2 PRO HA H 1 4.52 . . 1 . . . . A 2 PRO HA . 36343 1 7 . 1 . 1 2 2 PRO HB2 H 1 2.20 . . 2 . . . . A 2 PRO HB2 . 36343 1 8 . 1 . 1 2 2 PRO HB3 H 1 2.02 . . 2 . . . . A 2 PRO HB3 . 36343 1 9 . 1 . 1 2 2 PRO HG2 H 1 1.92 . . 2 . . . . A 2 PRO HG2 . 36343 1 10 . 1 . 1 2 2 PRO HG3 H 1 1.81 . . 2 . . . . A 2 PRO HG3 . 36343 1 11 . 1 . 1 2 2 PRO HD2 H 1 3.18 . . 2 . . . . A 2 PRO HD2 . 36343 1 12 . 1 . 1 2 2 PRO HD3 H 1 3.05 . . 2 . . . . A 2 PRO HD3 . 36343 1 13 . 1 . 1 2 2 PRO C C 13 172.7 . . 1 . . . . A 2 PRO C . 36343 1 14 . 1 . 1 2 2 PRO CA C 13 60.6 . . 1 . . . . A 2 PRO CA . 36343 1 15 . 1 . 1 2 2 PRO CB C 13 31.8 . . 1 . . . . A 2 PRO CB . 36343 1 16 . 1 . 1 2 2 PRO CG C 13 22.2 . . 1 . . . . A 2 PRO CG . 36343 1 17 . 1 . 1 2 2 PRO CD C 13 41.1 . . 1 . . . . A 2 PRO CD . 36343 1 18 . 1 . 1 3 3 LYS H H 1 6.72 . . 1 . . . . A 3 LYS H . 36343 1 19 . 1 . 1 3 3 LYS HA H 1 3.95 . . 1 . . . . A 3 LYS HA . 36343 1 20 . 1 . 1 3 3 LYS HB2 H 1 1.63 . . 2 . . . . A 3 LYS HB2 . 36343 1 21 . 1 . 1 3 3 LYS HB3 H 1 1.40 . . 2 . . . . A 3 LYS HB3 . 36343 1 22 . 1 . 1 3 3 LYS HG2 H 1 1.25 . . 2 . . . . A 3 LYS HG2 . 36343 1 23 . 1 . 1 3 3 LYS HG3 H 1 1.15 . . 2 . . . . A 3 LYS HG3 . 36343 1 24 . 1 . 1 3 3 LYS HD2 H 1 1.49 . . 2 . . . . A 3 LYS HD2 . 36343 1 25 . 1 . 1 3 3 LYS HD3 H 1 1.49 . . 2 . . . . A 3 LYS HD3 . 36343 1 26 . 1 . 1 3 3 LYS HE2 H 1 2.73 . . 2 . . . . A 3 LYS HE2 . 36343 1 27 . 1 . 1 3 3 LYS HE3 H 1 2.73 . . 2 . . . . A 3 LYS HE3 . 36343 1 28 . 1 . 1 3 3 LYS HZ1 H 1 7.65 . . 1 . . . . A 3 LYS HZ1 . 36343 1 29 . 1 . 1 3 3 LYS HZ2 H 1 7.65 . . 1 . . . . A 3 LYS HZ2 . 36343 1 30 . 1 . 1 3 3 LYS HZ3 H 1 7.65 . . 1 . . . . A 3 LYS HZ3 . 36343 1 31 . 1 . 1 3 3 LYS C C 13 171.1 . . 1 . . . . A 3 LYS C . 36343 1 32 . 1 . 1 3 3 LYS CA C 13 53.4 . . 1 . . . . A 3 LYS CA . 36343 1 33 . 1 . 1 3 3 LYS CB C 13 32.8 . . 1 . . . . A 3 LYS CB . 36343 1 34 . 1 . 1 3 3 LYS CG C 13 22.2 . . 1 . . . . A 3 LYS CG . 36343 1 35 . 1 . 1 3 3 LYS CD C 13 27.1 . . 1 . . . . A 3 LYS CD . 36343 1 36 . 1 . 1 3 3 LYS CE C 13 38.9 . . 1 . . . . A 3 LYS CE . 36343 1 37 . 1 . 1 4 4 GLY H H 1 7.44 . . 1 . . . . A 4 GLY H . 36343 1 38 . 1 . 1 4 4 GLY HA2 H 1 3.54 . . 2 . . . . A 4 GLY HA2 . 36343 1 39 . 1 . 1 4 4 GLY HA3 H 1 3.35 . . 2 . . . . A 4 GLY HA3 . 36343 1 40 . 1 . 1 4 4 GLY C C 13 167.7 . . 1 . . . . A 4 GLY C . 36343 1 41 . 1 . 1 4 4 GLY CA C 13 42.6 . . 1 . . . . A 4 GLY CA . 36343 1 42 . 1 . 1 5 5 ASP H H 1 7.39 . . 1 . . . . A 5 ASP H . 36343 1 43 . 1 . 1 5 5 ASP HA H 1 4.43 . . 1 . . . . A 5 ASP HA . 36343 1 44 . 1 . 1 5 5 ASP HB2 H 1 2.39 . . 2 . . . . A 5 ASP HB2 . 36343 1 45 . 1 . 1 5 5 ASP HB3 H 1 2.33 . . 2 . . . . A 5 ASP HB3 . 36343 1 46 . 1 . 1 5 5 ASP C C 13 171.5 . . 1 . . . . A 5 ASP C . 36343 1 47 . 1 . 1 5 5 ASP CA C 13 50.9 . . 1 . . . . A 5 ASP CA . 36343 1 48 . 1 . 1 5 5 ASP CB C 13 36.6 . . 1 . . . . A 5 ASP CB . 36343 1 49 . 1 . 1 5 5 ASP CG C 13 171.7 . . 1 . . . . A 5 ASP CG . 36343 1 50 . 1 . 1 6 6 PHE H H 1 8.57 . . 1 . . . . A 6 PHE H . 36343 1 51 . 1 . 1 6 6 PHE HA H 1 4.79 . . 1 . . . . A 6 PHE HA . 36343 1 52 . 1 . 1 6 6 PHE HB2 H 1 2.82 . . 2 . . . . A 6 PHE HB2 . 36343 1 53 . 1 . 1 6 6 PHE HB3 H 1 2.65 . . 2 . . . . A 6 PHE HB3 . 36343 1 54 . 1 . 1 6 6 PHE HD1 H 1 7.23 . . 3 . . . . A 6 PHE HD1 . 36343 1 55 . 1 . 1 6 6 PHE HD2 H 1 7.23 . . 3 . . . . A 6 PHE HD2 . 36343 1 56 . 1 . 1 6 6 PHE HE1 H 1 7.26 . . 3 . . . . A 6 PHE HE1 . 36343 1 57 . 1 . 1 6 6 PHE HE2 H 1 7.26 . . 3 . . . . A 6 PHE HE2 . 36343 1 58 . 1 . 1 6 6 PHE HZ H 1 7.18 . . 1 . . . . A 6 PHE HZ . 36343 1 59 . 1 . 1 6 6 PHE C C 13 170.5 . . 1 . . . . A 6 PHE C . 36343 1 60 . 1 . 1 6 6 PHE CA C 13 52.3 . . 1 . . . . A 6 PHE CA . 36343 1 61 . 1 . 1 6 6 PHE CB C 13 36.2 . . 1 . . . . A 6 PHE CB . 36343 1 62 . 1 . 1 6 6 PHE CG C 13 137.4 . . 1 . . . . A 6 PHE CG . 36343 1 63 . 1 . 1 6 6 PHE CD1 C 13 129.4 . . 3 . . . . A 6 PHE CD1 . 36343 1 64 . 1 . 1 6 6 PHE CD2 C 13 129.4 . . 3 . . . . A 6 PHE CD2 . 36343 1 65 . 1 . 1 6 6 PHE CE1 C 13 128.3 . . 3 . . . . A 6 PHE CE1 . 36343 1 66 . 1 . 1 6 6 PHE CE2 C 13 128.3 . . 3 . . . . A 6 PHE CE2 . 36343 1 67 . 1 . 1 6 6 PHE CZ C 13 126.4 . . 1 . . . . A 6 PHE CZ . 36343 1 68 . 1 . 1 7 7 PRO HA H 1 4.36 . . 1 . . . . A 7 PRO HA . 36343 1 69 . 1 . 1 7 7 PRO HB2 H 1 2.17 . . 2 . . . . A 7 PRO HB2 . 36343 1 70 . 1 . 1 7 7 PRO HB3 H 1 1.72 . . 2 . . . . A 7 PRO HB3 . 36343 1 71 . 1 . 1 7 7 PRO HG2 H 1 1.94 . . 2 . . . . A 7 PRO HG2 . 36343 1 72 . 1 . 1 7 7 PRO HG3 H 1 1.84 . . 2 . . . . A 7 PRO HG3 . 36343 1 73 . 1 . 1 7 7 PRO HD2 H 1 3.67 . . 2 . . . . A 7 PRO HD2 . 36343 1 74 . 1 . 1 7 7 PRO HD3 H 1 3.32 . . 2 . . . . A 7 PRO HD3 . 36343 1 75 . 1 . 1 7 7 PRO C C 13 171.9 . . 1 . . . . A 7 PRO C . 36343 1 76 . 1 . 1 7 7 PRO CA C 13 61.0 . . 1 . . . . A 7 PRO CA . 36343 1 77 . 1 . 1 7 7 PRO CB C 13 29.8 . . 1 . . . . A 7 PRO CB . 36343 1 78 . 1 . 1 7 7 PRO CG C 13 25.2 . . 1 . . . . A 7 PRO CG . 36343 1 79 . 1 . 1 7 7 PRO CD C 13 47.1 . . 1 . . . . A 7 PRO CD . 36343 1 80 . 1 . 1 8 8 ASP H H 1 8.08 . . 1 . . . . A 8 ASP H . 36343 1 81 . 1 . 1 8 8 ASP HA H 1 4.30 . . 1 . . . . A 8 ASP HA . 36343 1 82 . 1 . 1 8 8 ASP HB2 H 1 3.32 . . 2 . . . . A 8 ASP HB2 . 36343 1 83 . 1 . 1 8 8 ASP HB3 H 1 2.35 . . 2 . . . . A 8 ASP HB3 . 36343 1 84 . 1 . 1 8 8 ASP C C 13 170.3 . . 1 . . . . A 8 ASP C . 36343 1 85 . 1 . 1 8 8 ASP CA C 13 48.8 . . 1 . . . . A 8 ASP CA . 36343 1 86 . 1 . 1 8 8 ASP CB C 13 36.8 . . 1 . . . . A 8 ASP CB . 36343 1 87 . 1 . 1 8 8 ASP CG C 13 170.1 . . 1 . . . . A 8 ASP CG . 36343 1 88 . 1 . 1 9 9 VAL H H 1 7.58 . . 1 . . . . A 9 VAL H . 36343 1 89 . 1 . 1 9 9 VAL HA H 1 3.83 . . 1 . . . . A 9 VAL HA . 36343 1 90 . 1 . 1 9 9 VAL HB H 1 2.21 . . 1 . . . . A 9 VAL HB . 36343 1 91 . 1 . 1 9 9 VAL HG11 H 1 0.83 . . 2 . . . . A 9 VAL HG11 . 36343 1 92 . 1 . 1 9 9 VAL HG12 H 1 0.83 . . 2 . . . . A 9 VAL HG12 . 36343 1 93 . 1 . 1 9 9 VAL HG13 H 1 0.83 . . 2 . . . . A 9 VAL HG13 . 36343 1 94 . 1 . 1 9 9 VAL HG21 H 1 0.87 . . 2 . . . . A 9 VAL HG21 . 36343 1 95 . 1 . 1 9 9 VAL HG22 H 1 0.87 . . 2 . . . . A 9 VAL HG22 . 36343 1 96 . 1 . 1 9 9 VAL HG23 H 1 0.87 . . 2 . . . . A 9 VAL HG23 . 36343 1 97 . 1 . 1 9 9 VAL C C 13 170.0 . . 1 . . . . A 9 VAL C . 36343 1 98 . 1 . 1 9 9 VAL CA C 13 59.8 . . 1 . . . . A 9 VAL CA . 36343 1 99 . 1 . 1 9 9 VAL CB C 13 27.0 . . 1 . . . . A 9 VAL CB . 36343 1 100 . 1 . 1 9 9 VAL CG1 C 13 18.7 . . 2 . . . . A 9 VAL CG1 . 36343 1 101 . 1 . 1 9 9 VAL CG2 C 13 19.9 . . 2 . . . . A 9 VAL CG2 . 36343 1 102 . 1 . 1 10 10 GLY H H 1 7.14 . . 1 . . . . A 10 GLY H . 36343 1 103 . 1 . 1 10 10 GLY HA2 H 1 3.77 . . 2 . . . . A 10 GLY HA2 . 36343 1 104 . 1 . 1 10 10 GLY HA3 H 1 3.81 . . 2 . . . . A 10 GLY HA3 . 36343 1 105 . 1 . 1 10 10 GLY C C 13 169.1 . . 1 . . . . A 10 GLY C . 36343 1 106 . 1 . 1 10 10 GLY CA C 13 43.2 . . 1 . . . . A 10 GLY CA . 36343 1 107 . 1 . 1 11 11 ASP H H 1 7.83 . . 1 . . . . A 11 ASP H . 36343 1 108 . 1 . 1 11 11 ASP HA H 1 4.91 . . 1 . . . . A 11 ASP HA . 36343 1 109 . 1 . 1 11 11 ASP HB2 H 1 3.18 . . 2 . . . . A 11 ASP HB2 . 36343 1 110 . 1 . 1 11 11 ASP HB3 H 1 2.72 . . 2 . . . . A 11 ASP HB3 . 36343 1 111 . 1 . 1 11 11 ASP C C 13 170.8 . . 1 . . . . A 11 ASP C . 36343 1 112 . 1 . 1 11 11 ASP CA C 13 49.6 . . 1 . . . . A 11 ASP CA . 36343 1 113 . 1 . 1 11 11 ASP CB C 13 35.3 . . 1 . . . . A 11 ASP CB . 36343 1 114 . 1 . 1 11 11 ASP CG C 13 172.9 . . 1 . . . . A 11 ASP CG . 36343 1 115 . 1 . 1 12 12 GLY H H 1 7.78 . . 1 . . . . A 12 GLY H . 36343 1 116 . 1 . 1 12 12 GLY HA2 H 1 3.53 . . 2 . . . . A 12 GLY HA2 . 36343 1 117 . 1 . 1 12 12 GLY HA3 H 1 4.27 . . 2 . . . . A 12 GLY HA3 . 36343 1 118 . 1 . 1 12 12 GLY C C 13 167.6 . . 1 . . . . A 12 GLY C . 36343 1 119 . 1 . 1 12 12 GLY CA C 13 41.1 . . 1 . . . . A 12 GLY CA . 36343 1 120 . 1 . 1 13 13 ARG H H 1 8.61 . . 1 . . . . A 13 ARG H . 36343 1 121 . 1 . 1 13 13 ARG HA H 1 4.52 . . 1 . . . . A 13 ARG HA . 36343 1 122 . 1 . 1 13 13 ARG HB2 H 1 1.81 . . 2 . . . . A 13 ARG HB2 . 36343 1 123 . 1 . 1 13 13 ARG HB3 H 1 1.52 . . 2 . . . . A 13 ARG HB3 . 36343 1 124 . 1 . 1 13 13 ARG HG2 H 1 1.31 . . 2 . . . . A 13 ARG HG2 . 36343 1 125 . 1 . 1 13 13 ARG HG3 H 1 1.24 . . 2 . . . . A 13 ARG HG3 . 36343 1 126 . 1 . 1 13 13 ARG HD2 H 1 3.18 . . 2 . . . . A 13 ARG HD2 . 36343 1 127 . 1 . 1 13 13 ARG HD3 H 1 3.05 . . 2 . . . . A 13 ARG HD3 . 36343 1 128 . 1 . 1 13 13 ARG HE H 1 7.03 . . 1 . . . . A 13 ARG HE . 36343 1 129 . 1 . 1 13 13 ARG CA C 13 50.5 . . 1 . . . . A 13 ARG CA . 36343 1 130 . 1 . 1 13 13 ARG CB C 13 31.1 . . 1 . . . . A 13 ARG CB . 36343 1 131 . 1 . 1 13 13 ARG CG C 13 23.7 . . 1 . . . . A 13 ARG CG . 36343 1 132 . 1 . 1 13 13 ARG CD C 13 41.1 . . 1 . . . . A 13 ARG CD . 36343 1 133 . 1 . 1 14 14 ILE H H 1 8.47 . . 1 . . . . A 14 ILE H . 36343 1 134 . 1 . 1 14 14 ILE HA H 1 4.43 . . 1 . . . . A 14 ILE HA . 36343 1 135 . 1 . 1 14 14 ILE HB H 1 2.01 . . 1 . . . . A 14 ILE HB . 36343 1 136 . 1 . 1 14 14 ILE HG12 H 1 1.22 . . 2 . . . . A 14 ILE HG12 . 36343 1 137 . 1 . 1 14 14 ILE HG13 H 1 1.51 . . 2 . . . . A 14 ILE HG13 . 36343 1 138 . 1 . 1 14 14 ILE HG21 H 1 0.93 . . 1 . . . . A 14 ILE HG21 . 36343 1 139 . 1 . 1 14 14 ILE HG22 H 1 0.93 . . 1 . . . . A 14 ILE HG22 . 36343 1 140 . 1 . 1 14 14 ILE HG23 H 1 0.93 . . 1 . . . . A 14 ILE HG23 . 36343 1 141 . 1 . 1 14 14 ILE HD11 H 1 0.83 . . 1 . . . . A 14 ILE HD11 . 36343 1 142 . 1 . 1 14 14 ILE HD12 H 1 0.83 . . 1 . . . . A 14 ILE HD12 . 36343 1 143 . 1 . 1 14 14 ILE HD13 H 1 0.83 . . 1 . . . . A 14 ILE HD13 . 36343 1 144 . 1 . 1 14 14 ILE C C 13 170.5 . . 1 . . . . A 14 ILE C . 36343 1 145 . 1 . 1 14 14 ILE CA C 13 58.2 . . 1 . . . . A 14 ILE CA . 36343 1 146 . 1 . 1 14 14 ILE CB C 13 31.7 . . 1 . . . . A 14 ILE CB . 36343 1 147 . 1 . 1 14 14 ILE CG1 C 13 24.2 . . 1 . . . . A 14 ILE CG1 . 36343 1 148 . 1 . 1 14 14 ILE CG2 C 13 15.5 . . 1 . . . . A 14 ILE CG2 . 36343 1 149 . 1 . 1 14 14 ILE CD1 C 13 11.3 . . 1 . . . . A 14 ILE CD1 . 36343 1 150 . 1 . 1 15 15 LEU H H 1 7.55 . . 1 . . . . A 15 LEU H . 36343 1 151 . 1 . 1 15 15 LEU HA H 1 4.34 . . 1 . . . . A 15 LEU HA . 36343 1 152 . 1 . 1 15 15 LEU HB2 H 1 1.36 . . 2 . . . . A 15 LEU HB2 . 36343 1 153 . 1 . 1 15 15 LEU HB3 H 1 1.30 . . 2 . . . . A 15 LEU HB3 . 36343 1 154 . 1 . 1 15 15 LEU HG H 1 1.46 . . 1 . . . . A 15 LEU HG . 36343 1 155 . 1 . 1 15 15 LEU HD11 H 1 0.65 . . 2 . . . . A 15 LEU HD11 . 36343 1 156 . 1 . 1 15 15 LEU HD12 H 1 0.65 . . 2 . . . . A 15 LEU HD12 . 36343 1 157 . 1 . 1 15 15 LEU HD13 H 1 0.65 . . 2 . . . . A 15 LEU HD13 . 36343 1 158 . 1 . 1 15 15 LEU HD21 H 1 0.70 . . 2 . . . . A 15 LEU HD21 . 36343 1 159 . 1 . 1 15 15 LEU HD22 H 1 0.70 . . 2 . . . . A 15 LEU HD22 . 36343 1 160 . 1 . 1 15 15 LEU HD23 H 1 0.70 . . 2 . . . . A 15 LEU HD23 . 36343 1 161 . 1 . 1 15 15 LEU C C 13 172.1 . . 1 . . . . A 15 LEU C . 36343 1 162 . 1 . 1 15 15 LEU CA C 13 50.5 . . 1 . . . . A 15 LEU CA . 36343 1 163 . 1 . 1 15 15 LEU CB C 13 40.8 . . 1 . . . . A 15 LEU CB . 36343 1 164 . 1 . 1 15 15 LEU CG C 13 24.1 . . 1 . . . . A 15 LEU CG . 36343 1 165 . 1 . 1 15 15 LEU CD1 C 13 23.0 . . 2 . . . . A 15 LEU CD1 . 36343 1 166 . 1 . 1 15 15 LEU CD2 C 13 21.3 . . 2 . . . . A 15 LEU CD2 . 36343 1 167 . 1 . 1 16 16 ALA H H 1 8.09 . . 1 . . . . A 16 ALA H . 36343 1 168 . 1 . 1 16 16 ALA HA H 1 4.05 . . 1 . . . . A 16 ALA HA . 36343 1 169 . 1 . 1 16 16 ALA HB1 H 1 1.05 . . 1 . . . . A 16 ALA HB1 . 36343 1 170 . 1 . 1 16 16 ALA HB2 H 1 1.05 . . 1 . . . . A 16 ALA HB2 . 36343 1 171 . 1 . 1 16 16 ALA HB3 H 1 1.05 . . 1 . . . . A 16 ALA HB3 . 36343 1 172 . 1 . 1 16 16 ALA C C 13 172.7 . . 1 . . . . A 16 ALA C . 36343 1 173 . 1 . 1 16 16 ALA CA C 13 48.4 . . 1 . . . . A 16 ALA CA . 36343 1 174 . 1 . 1 16 16 ALA CB C 13 18.0 . . 1 . . . . A 16 ALA CB . 36343 1 175 . 1 . 1 17 17 GLY H H 1 8.09 . . 1 . . . . A 17 GLY H . 36343 1 176 . 1 . 1 17 17 GLY HA2 H 1 3.68 . . 2 . . . . A 17 GLY HA2 . 36343 1 177 . 1 . 1 17 17 GLY HA3 H 1 3.75 . . 2 . . . . A 17 GLY HA3 . 36343 1 178 . 1 . 1 17 17 GLY C C 13 171.2 . . 1 . . . . A 17 GLY C . 36343 1 179 . 1 . 1 17 17 GLY CA C 13 40.7 . . 1 . . . . A 17 GLY CA . 36343 1 stop_ save_