data_30235 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30235 _Entry.Title ; NMR Solution Structure of the Two-component Bacteriocin CbnXY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-18 _Entry.Accession_date 2017-01-18 _Entry.Last_release_date 2017-02-23 _Entry.Original_release_date 2017-02-23 _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 . 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 J. Acedo J. Z. . . 30235 2 K. Towle K. M. . . 30235 3 C. Lohans C. T. . . 30235 4 R. McKay R. T. . . 30235 5 M. Miskolzie M. . . . 30235 6 T. Doerksen T. . . . 30235 7 J. Vederas J. C. . . 30235 8 L. Martin-Visscher L. A. . . 30235 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Antimicrobial protein' . 30235 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30235 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 30235 '15N chemical shifts' 30 30235 '1H chemical shifts' 199 30235 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 . . 2017-11-27 2017-01-18 update BMRB 'update entry citation' 30235 1 . . 2017-11-20 2017-01-18 original author 'original release' 30235 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30236 'Bacteriocin CbnX' 30235 PDB 5UJQ 'BMRB Entry Tracking System' 30235 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30235 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/1873-3468.12648 _Citation.PubMed_ID 28391617 _Citation.Full_citation . _Citation.Title ; Identification and three-dimensional structure of carnobacteriocin XY, a class IIb bacteriocin produced by Carnobacteria ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 591 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-3468 _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 1349 _Citation.Page_last 1359 _Citation.Year 2017 _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 J. Acedo J. Z. . . 30235 1 2 K. Towle K. M. . . 30235 1 3 C. Lohans C. T. . . 30235 1 4 R. McKay R. T. . . 30235 1 5 M. Miskolzie M. . . . 30235 1 6 T. Doerksen T. . . . 30235 1 7 J. Vederas J. C. . . 30235 1 8 L. Martin-Visscher L. A. . . 30235 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30235 _Assembly.ID 1 _Assembly.Name Bacteriocin _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 . . . . . . 30235 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30235 _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 ; SAILAITLGIFATGYGMGVQ KAINDRRKK ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3098.687 _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 . SER . 30235 1 2 . ALA . 30235 1 3 . ILE . 30235 1 4 . LEU . 30235 1 5 . ALA . 30235 1 6 . ILE . 30235 1 7 . THR . 30235 1 8 . LEU . 30235 1 9 . GLY . 30235 1 10 . ILE . 30235 1 11 . PHE . 30235 1 12 . ALA . 30235 1 13 . THR . 30235 1 14 . GLY . 30235 1 15 . TYR . 30235 1 16 . GLY . 30235 1 17 . MET . 30235 1 18 . GLY . 30235 1 19 . VAL . 30235 1 20 . GLN . 30235 1 21 . LYS . 30235 1 22 . ALA . 30235 1 23 . ILE . 30235 1 24 . ASN . 30235 1 25 . ASP . 30235 1 26 . ARG . 30235 1 27 . ARG . 30235 1 28 . LYS . 30235 1 29 . LYS . 30235 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 . SER 1 1 30235 1 . ALA 2 2 30235 1 . ILE 3 3 30235 1 . LEU 4 4 30235 1 . ALA 5 5 30235 1 . ILE 6 6 30235 1 . THR 7 7 30235 1 . LEU 8 8 30235 1 . GLY 9 9 30235 1 . ILE 10 10 30235 1 . PHE 11 11 30235 1 . ALA 12 12 30235 1 . THR 13 13 30235 1 . GLY 14 14 30235 1 . TYR 15 15 30235 1 . GLY 16 16 30235 1 . MET 17 17 30235 1 . GLY 18 18 30235 1 . VAL 19 19 30235 1 . GLN 20 20 30235 1 . LYS 21 21 30235 1 . ALA 22 22 30235 1 . ILE 23 23 30235 1 . ASN 24 24 30235 1 . ASP 25 25 30235 1 . ARG 26 26 30235 1 . ARG 27 27 30235 1 . LYS 28 28 30235 1 . LYS 29 29 30235 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 30235 _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 . 2751 organism . 'Carnobacterium maltaromaticum' 'Carnobacterium maltaromaticum' . . Bacteria . Carnobacterium maltaromaticum . . . . . . . . . . . . . 30235 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 30235 _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' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 30235 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30235 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-99% 13C; U-99% 15N] CbnY, 50 % D trifluoroethanol, 50 % water, 0.01 % 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 CbnY '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30235 1 2 DSS none . . . . . . 0.01 . . % . . . . 30235 1 3 trifluoroethanol D . . . . . . 50 . . % . . . . 30235 1 4 water none . . . . . . 50 . . % . . . . 30235 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 30235 _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 'ionic strength' 0 . mM 30235 1 pH 6 . pH 30235 1 pressure 760 . mmHg 30235 1 temperature 300 . K 30235 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30235 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30235 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30235 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30235 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30235 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30235 3 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30235 _Software.ID 1 _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' . . 30235 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30235 1 'structure calculation' 30235 1 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 30235 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30235 _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 Varian VNMRS . 700 . . . 30235 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 30235 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30235 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30235 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30235 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30235 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30235 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30235 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30235 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 30235 _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 internal indirect 0.251449582 . . . . . 30235 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30235 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132905 . . . . . 30235 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 30235 _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' . . . 30235 1 2 '2D 1H-1H NOESY' . . . 30235 1 3 '2D 1H-15N HSQC' . . . 30235 1 4 '2D 1H-13C HSQC' . . . 30235 1 5 '3D HCCH-TOCSY' . . . 30235 1 6 '3D 1H-15N NOESY' . . . 30235 1 7 '3D 1H-15N TOCSY' . . . 30235 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 SER HA H 1 4.2910 0.0000 . 1 . . . . A 1 SER HA . 30235 1 2 . 1 1 1 1 SER HB2 H 1 4.2300 0.0000 . 1 . . . . A 1 SER HB2 . 30235 1 3 . 1 1 1 1 SER HB3 H 1 4.1060 0.0000 . 1 . . . . A 1 SER HB3 . 30235 1 4 . 1 1 1 1 SER CA C 13 56.6750 0.0000 . 1 . . . . A 1 SER CA . 30235 1 5 . 1 1 1 1 SER CB C 13 63.2720 0.0000 . 1 . . . . A 1 SER CB . 30235 1 6 . 1 1 2 2 ALA H H 1 8.9090 0.0000 . 1 . . . . A 2 ALA H . 30235 1 7 . 1 1 2 2 ALA HA H 1 4.3960 0.0000 . 1 . . . . A 2 ALA HA . 30235 1 8 . 1 1 2 2 ALA HB1 H 1 1.5000 0.0000 . 1 . . . . A 2 ALA HB1 . 30235 1 9 . 1 1 2 2 ALA HB2 H 1 1.5000 0.0000 . 1 . . . . A 2 ALA HB2 . 30235 1 10 . 1 1 2 2 ALA HB3 H 1 1.5000 0.0000 . 1 . . . . A 2 ALA HB3 . 30235 1 11 . 1 1 2 2 ALA CA C 13 54.0630 0.0000 . 1 . . . . A 2 ALA CA . 30235 1 12 . 1 1 2 2 ALA CB C 13 17.7990 0.0000 . 1 . . . . A 2 ALA CB . 30235 1 13 . 1 1 2 2 ALA N N 15 124.9720 0.0000 . 1 . . . . A 2 ALA N . 30235 1 14 . 1 1 3 3 ILE H H 1 7.7120 0.0000 . 1 . . . . A 3 ILE H . 30235 1 15 . 1 1 3 3 ILE HA H 1 4.0200 0.0000 . 1 . . . . A 3 ILE HA . 30235 1 16 . 1 1 3 3 ILE HB H 1 1.8470 0.0000 . 1 . . . . A 3 ILE HB . 30235 1 17 . 1 1 3 3 ILE HG12 H 1 1.5140 0.0000 . 1 . . . . A 3 ILE HG12 . 30235 1 18 . 1 1 3 3 ILE HG13 H 1 1.3210 0.0000 . 1 . . . . A 3 ILE HG13 . 30235 1 19 . 1 1 3 3 ILE HG21 H 1 0.9470 0.0000 . 1 . . . . A 3 ILE HG21 . 30235 1 20 . 1 1 3 3 ILE HG22 H 1 0.9470 0.0000 . 1 . . . . A 3 ILE HG22 . 30235 1 21 . 1 1 3 3 ILE HG23 H 1 0.9470 0.0000 . 1 . . . . A 3 ILE HG23 . 30235 1 22 . 1 1 3 3 ILE HD11 H 1 0.9330 0.0000 . 1 . . . . A 3 ILE HD11 . 30235 1 23 . 1 1 3 3 ILE HD12 H 1 0.9330 0.0000 . 1 . . . . A 3 ILE HD12 . 30235 1 24 . 1 1 3 3 ILE HD13 H 1 0.9330 0.0000 . 1 . . . . A 3 ILE HD13 . 30235 1 25 . 1 1 3 3 ILE CA C 13 63.0850 0.0000 . 1 . . . . A 3 ILE CA . 30235 1 26 . 1 1 3 3 ILE CB C 13 37.9030 0.0000 . 1 . . . . A 3 ILE CB . 30235 1 27 . 1 1 3 3 ILE CG1 C 13 28.2850 0.0000 . 1 . . . . A 3 ILE CG1 . 30235 1 28 . 1 1 3 3 ILE CG2 C 13 16.6080 0.0000 . 1 . . . . A 3 ILE CG2 . 30235 1 29 . 1 1 3 3 ILE CD1 C 13 11.9560 0.0000 . 1 . . . . A 3 ILE CD1 . 30235 1 30 . 1 1 3 3 ILE N N 15 115.4500 0.0000 . 1 . . . . A 3 ILE N . 30235 1 31 . 1 1 4 4 LEU H H 1 7.6660 0.0000 . 1 . . . . A 4 LEU H . 30235 1 32 . 1 1 4 4 LEU HA H 1 4.1910 0.0000 . 1 . . . . A 4 LEU HA . 30235 1 33 . 1 1 4 4 LEU HB2 H 1 1.6560 0.0000 . 1 . . . . A 4 LEU HB2 . 30235 1 34 . 1 1 4 4 LEU HB3 H 1 1.7520 0.0000 . 1 . . . . A 4 LEU HB3 . 30235 1 35 . 1 1 4 4 LEU HG H 1 0.9430 0.0000 . 1 . . . . A 4 LEU HG . 30235 1 36 . 1 1 4 4 LEU HD11 H 1 0.8840 0.0000 . 1 . . . . A 4 LEU HD11 . 30235 1 37 . 1 1 4 4 LEU HD12 H 1 0.8840 0.0000 . 1 . . . . A 4 LEU HD12 . 30235 1 38 . 1 1 4 4 LEU HD13 H 1 0.8840 0.0000 . 1 . . . . A 4 LEU HD13 . 30235 1 39 . 1 1 4 4 LEU HD21 H 1 0.8840 0.0000 . 1 . . . . A 4 LEU HD21 . 30235 1 40 . 1 1 4 4 LEU HD22 H 1 0.8840 0.0000 . 1 . . . . A 4 LEU HD22 . 30235 1 41 . 1 1 4 4 LEU HD23 H 1 0.8840 0.0000 . 1 . . . . A 4 LEU HD23 . 30235 1 42 . 1 1 4 4 LEU CA C 13 57.8210 0.0000 . 1 . . . . A 4 LEU CA . 30235 1 43 . 1 1 4 4 LEU CB C 13 41.6380 0.0000 . 1 . . . . A 4 LEU CB . 30235 1 44 . 1 1 4 4 LEU CG C 13 23.7820 0.0000 . 1 . . . . A 4 LEU CG . 30235 1 45 . 1 1 4 4 LEU CD1 C 13 22.0020 0.0000 . 1 . . . . A 4 LEU CD1 . 30235 1 46 . 1 1 4 4 LEU CD2 C 13 22.0020 0.0000 . 1 . . . . A 4 LEU CD2 . 30235 1 47 . 1 1 4 4 LEU N N 15 123.5580 0.0000 . 1 . . . . A 4 LEU N . 30235 1 48 . 1 1 5 5 ALA H H 1 7.5170 0.0000 . 1 . . . . A 5 ALA H . 30235 1 49 . 1 1 5 5 ALA HA H 1 4.0780 0.0000 . 1 . . . . A 5 ALA HA . 30235 1 50 . 1 1 5 5 ALA HB1 H 1 1.5250 0.0000 . 1 . . . . A 5 ALA HB1 . 30235 1 51 . 1 1 5 5 ALA HB2 H 1 1.5250 0.0000 . 1 . . . . A 5 ALA HB2 . 30235 1 52 . 1 1 5 5 ALA HB3 H 1 1.5250 0.0000 . 1 . . . . A 5 ALA HB3 . 30235 1 53 . 1 1 5 5 ALA CA C 13 55.2720 0.0000 . 1 . . . . A 5 ALA CA . 30235 1 54 . 1 1 5 5 ALA CB C 13 17.5560 0.0000 . 1 . . . . A 5 ALA CB . 30235 1 55 . 1 1 5 5 ALA N N 15 119.8760 0.0000 . 1 . . . . A 5 ALA N . 30235 1 56 . 1 1 6 6 ILE H H 1 8.1580 0.0000 . 1 . . . . A 6 ILE H . 30235 1 57 . 1 1 6 6 ILE HA H 1 3.8460 0.0000 . 1 . . . . A 6 ILE HA . 30235 1 58 . 1 1 6 6 ILE HB H 1 1.8990 0.0000 . 1 . . . . A 6 ILE HB . 30235 1 59 . 1 1 6 6 ILE HG12 H 1 1.7670 0.0000 . 1 . . . . A 6 ILE HG12 . 30235 1 60 . 1 1 6 6 ILE HG13 H 1 1.1740 0.0000 . 1 . . . . A 6 ILE HG13 . 30235 1 61 . 1 1 6 6 ILE HG21 H 1 0.9250 0.0000 . 1 . . . . A 6 ILE HG21 . 30235 1 62 . 1 1 6 6 ILE HG22 H 1 0.9250 0.0000 . 1 . . . . A 6 ILE HG22 . 30235 1 63 . 1 1 6 6 ILE HG23 H 1 0.9250 0.0000 . 1 . . . . A 6 ILE HG23 . 30235 1 64 . 1 1 6 6 ILE HD11 H 1 0.8670 0.0000 . 1 . . . . A 6 ILE HD11 . 30235 1 65 . 1 1 6 6 ILE HD12 H 1 0.8670 0.0000 . 1 . . . . A 6 ILE HD12 . 30235 1 66 . 1 1 6 6 ILE HD13 H 1 0.8670 0.0000 . 1 . . . . A 6 ILE HD13 . 30235 1 67 . 1 1 6 6 ILE CA C 13 65.0460 0.0000 . 1 . . . . A 6 ILE CA . 30235 1 68 . 1 1 6 6 ILE CB C 13 38.1960 0.0000 . 1 . . . . A 6 ILE CB . 30235 1 69 . 1 1 6 6 ILE CG1 C 13 28.9080 0.0000 . 1 . . . . A 6 ILE CG1 . 30235 1 70 . 1 1 6 6 ILE CG2 C 13 11.9550 0.0000 . 1 . . . . A 6 ILE CG2 . 30235 1 71 . 1 1 6 6 ILE CD1 C 13 12.1760 0.0000 . 1 . . . . A 6 ILE CD1 . 30235 1 72 . 1 1 6 6 ILE N N 15 117.2950 0.0000 . 1 . . . . A 6 ILE N . 30235 1 73 . 1 1 7 7 THR H H 1 7.9600 0.0000 . 1 . . . . A 7 THR H . 30235 1 74 . 1 1 7 7 THR HA H 1 3.8870 0.0000 . 1 . . . . A 7 THR HA . 30235 1 75 . 1 1 7 7 THR HB H 1 4.3560 0.0000 . 1 . . . . A 7 THR HB . 30235 1 76 . 1 1 7 7 THR HG21 H 1 1.2110 0.0000 . 1 . . . . A 7 THR HG21 . 30235 1 77 . 1 1 7 7 THR HG22 H 1 1.2110 0.0000 . 1 . . . . A 7 THR HG22 . 30235 1 78 . 1 1 7 7 THR HG23 H 1 1.2110 0.0000 . 1 . . . . A 7 THR HG23 . 30235 1 79 . 1 1 7 7 THR CA C 13 67.0280 0.0000 . 1 . . . . A 7 THR CA . 30235 1 80 . 1 1 7 7 THR CB C 13 69.0120 0.0000 . 1 . . . . A 7 THR CB . 30235 1 81 . 1 1 7 7 THR CG2 C 13 20.5590 0.0000 . 1 . . . . A 7 THR CG2 . 30235 1 82 . 1 1 7 7 THR N N 15 115.2360 0.0000 . 1 . . . . A 7 THR N . 30235 1 83 . 1 1 8 8 LEU H H 1 8.4170 0.0000 . 1 . . . . A 8 LEU H . 30235 1 84 . 1 1 8 8 LEU HA H 1 4.2630 0.0000 . 1 . . . . A 8 LEU HA . 30235 1 85 . 1 1 8 8 LEU HB2 H 1 1.8790 0.0000 . 1 . . . . A 8 LEU HB2 . 30235 1 86 . 1 1 8 8 LEU HB3 H 1 1.6210 0.0000 . 1 . . . . A 8 LEU HB3 . 30235 1 87 . 1 1 8 8 LEU HG H 1 0.9110 0.0000 . 1 . . . . A 8 LEU HG . 30235 1 88 . 1 1 8 8 LEU HD11 H 1 0.8980 0.0000 . 1 . . . . A 8 LEU HD11 . 30235 1 89 . 1 1 8 8 LEU HD12 H 1 0.8980 0.0000 . 1 . . . . A 8 LEU HD12 . 30235 1 90 . 1 1 8 8 LEU HD13 H 1 0.8980 0.0000 . 1 . . . . A 8 LEU HD13 . 30235 1 91 . 1 1 8 8 LEU HD21 H 1 0.8440 0.0000 . 1 . . . . A 8 LEU HD21 . 30235 1 92 . 1 1 8 8 LEU HD22 H 1 0.8440 0.0000 . 1 . . . . A 8 LEU HD22 . 30235 1 93 . 1 1 8 8 LEU HD23 H 1 0.8440 0.0000 . 1 . . . . A 8 LEU HD23 . 30235 1 94 . 1 1 8 8 LEU CA C 13 57.9220 0.0000 . 1 . . . . A 8 LEU CA . 30235 1 95 . 1 1 8 8 LEU CB C 13 41.4640 0.0000 . 1 . . . . A 8 LEU CB . 30235 1 96 . 1 1 8 8 LEU CG C 13 24.1160 0.0000 . 1 . . . . A 8 LEU CG . 30235 1 97 . 1 1 8 8 LEU CD1 C 13 23.0990 0.0000 . 1 . . . . A 8 LEU CD1 . 30235 1 98 . 1 1 8 8 LEU CD2 C 13 21.9620 0.0000 . 1 . . . . A 8 LEU CD2 . 30235 1 99 . 1 1 8 8 LEU N N 15 120.3050 0.0000 . 1 . . . . A 8 LEU N . 30235 1 100 . 1 1 9 9 GLY H H 1 8.0450 0.0000 . 1 . . . . A 9 GLY H . 30235 1 101 . 1 1 9 9 GLY HA2 H 1 3.9290 0.0000 . 1 . . . . A 9 GLY HA2 . 30235 1 102 . 1 1 9 9 GLY HA3 H 1 3.9290 0.0000 . 1 . . . . A 9 GLY HA3 . 30235 1 103 . 1 1 9 9 GLY CA C 13 46.7360 0.0000 . 1 . . . . A 9 GLY CA . 30235 1 104 . 1 1 9 9 GLY N N 15 105.8120 0.0000 . 1 . . . . A 9 GLY N . 30235 1 105 . 1 1 10 10 ILE H H 1 8.3300 0.0000 . 1 . . . . A 10 ILE H . 30235 1 106 . 1 1 10 10 ILE HA H 1 3.8720 0.0000 . 1 . . . . A 10 ILE HA . 30235 1 107 . 1 1 10 10 ILE HB H 1 2.0350 0.0000 . 1 . . . . A 10 ILE HB . 30235 1 108 . 1 1 10 10 ILE HG12 H 1 1.8110 0.0000 . 1 . . . . A 10 ILE HG12 . 30235 1 109 . 1 1 10 10 ILE HG13 H 1 1.1260 0.0000 . 1 . . . . A 10 ILE HG13 . 30235 1 110 . 1 1 10 10 ILE HG21 H 1 0.8530 0.0000 . 1 . . . . A 10 ILE HG21 . 30235 1 111 . 1 1 10 10 ILE HG22 H 1 0.8530 0.0000 . 1 . . . . A 10 ILE HG22 . 30235 1 112 . 1 1 10 10 ILE HG23 H 1 0.8530 0.0000 . 1 . . . . A 10 ILE HG23 . 30235 1 113 . 1 1 10 10 ILE HD11 H 1 0.8500 0.0000 . 1 . . . . A 10 ILE HD11 . 30235 1 114 . 1 1 10 10 ILE HD12 H 1 0.8500 0.0000 . 1 . . . . A 10 ILE HD12 . 30235 1 115 . 1 1 10 10 ILE HD13 H 1 0.8500 0.0000 . 1 . . . . A 10 ILE HD13 . 30235 1 116 . 1 1 10 10 ILE CA C 13 64.4450 0.0000 . 1 . . . . A 10 ILE CA . 30235 1 117 . 1 1 10 10 ILE CB C 13 37.8660 0.0000 . 1 . . . . A 10 ILE CB . 30235 1 118 . 1 1 10 10 ILE CG1 C 13 28.3550 0.0000 . 1 . . . . A 10 ILE CG1 . 30235 1 119 . 1 1 10 10 ILE CG2 C 13 16.3060 0.0000 . 1 . . . . A 10 ILE CG2 . 30235 1 120 . 1 1 10 10 ILE CD1 C 13 12.5690 0.0000 . 1 . . . . A 10 ILE CD1 . 30235 1 121 . 1 1 10 10 ILE N N 15 123.6520 0.0000 . 1 . . . . A 10 ILE N . 30235 1 122 . 1 1 11 11 PHE H H 1 8.3190 0.0000 . 1 . . . . A 11 PHE H . 30235 1 123 . 1 1 11 11 PHE HA H 1 4.3800 0.0000 . 1 . . . . A 11 PHE HA . 30235 1 124 . 1 1 11 11 PHE HB2 H 1 3.2880 0.0000 . 1 . . . . A 11 PHE HB2 . 30235 1 125 . 1 1 11 11 PHE HB3 H 1 3.2880 0.0000 . 1 . . . . A 11 PHE HB3 . 30235 1 126 . 1 1 11 11 PHE CA C 13 60.7970 0.0000 . 1 . . . . A 11 PHE CA . 30235 1 127 . 1 1 11 11 PHE CB C 13 38.5710 0.0000 . 1 . . . . A 11 PHE CB . 30235 1 128 . 1 1 11 11 PHE N N 15 120.5240 0.0000 . 1 . . . . A 11 PHE N . 30235 1 129 . 1 1 12 12 ALA H H 1 8.9370 0.0000 . 1 . . . . A 12 ALA H . 30235 1 130 . 1 1 12 12 ALA HA H 1 4.1650 0.0000 . 1 . . . . A 12 ALA HA . 30235 1 131 . 1 1 12 12 ALA HB1 H 1 1.6160 0.0000 . 1 . . . . A 12 ALA HB1 . 30235 1 132 . 1 1 12 12 ALA HB2 H 1 1.6160 0.0000 . 1 . . . . A 12 ALA HB2 . 30235 1 133 . 1 1 12 12 ALA HB3 H 1 1.6160 0.0000 . 1 . . . . A 12 ALA HB3 . 30235 1 134 . 1 1 12 12 ALA CA C 13 54.9900 0.0000 . 1 . . . . A 12 ALA CA . 30235 1 135 . 1 1 12 12 ALA CB C 13 17.9110 0.0000 . 1 . . . . A 12 ALA CB . 30235 1 136 . 1 1 12 12 ALA N N 15 121.0210 0.0000 . 1 . . . . A 12 ALA N . 30235 1 137 . 1 1 13 13 THR H H 1 8.0330 0.0000 . 1 . . . . A 13 THR H . 30235 1 138 . 1 1 13 13 THR HA H 1 4.1530 0.0000 . 1 . . . . A 13 THR HA . 30235 1 139 . 1 1 13 13 THR HB H 1 4.3880 0.0000 . 1 . . . . A 13 THR HB . 30235 1 140 . 1 1 13 13 THR HG21 H 1 1.3270 0.0000 . 1 . . . . A 13 THR HG21 . 30235 1 141 . 1 1 13 13 THR HG22 H 1 1.3270 0.0000 . 1 . . . . A 13 THR HG22 . 30235 1 142 . 1 1 13 13 THR HG23 H 1 1.3270 0.0000 . 1 . . . . A 13 THR HG23 . 30235 1 143 . 1 1 13 13 THR CA C 13 65.1850 0.0000 . 1 . . . . A 13 THR CA . 30235 1 144 . 1 1 13 13 THR CB C 13 69.2400 0.0000 . 1 . . . . A 13 THR CB . 30235 1 145 . 1 1 13 13 THR CG2 C 13 20.6450 0.0000 . 1 . . . . A 13 THR CG2 . 30235 1 146 . 1 1 13 13 THR N N 15 111.7680 0.0000 . 1 . . . . A 13 THR N . 30235 1 147 . 1 1 14 14 GLY H H 1 8.2390 0.0000 . 1 . . . . A 14 GLY H . 30235 1 148 . 1 1 14 14 GLY HA2 H 1 3.9120 0.0000 . 1 . . . . A 14 GLY HA2 . 30235 1 149 . 1 1 14 14 GLY HA3 H 1 3.9120 0.0000 . 1 . . . . A 14 GLY HA3 . 30235 1 150 . 1 1 14 14 GLY CA C 13 46.7360 0.0000 . 1 . . . . A 14 GLY CA . 30235 1 151 . 1 1 14 14 GLY N N 15 109.1430 0.0000 . 1 . . . . A 14 GLY N . 30235 1 152 . 1 1 15 15 TYR H H 1 8.1980 0.0000 . 1 . . . . A 15 TYR H . 30235 1 153 . 1 1 15 15 TYR HA H 1 4.3310 0.0000 . 1 . . . . A 15 TYR HA . 30235 1 154 . 1 1 15 15 TYR HB2 H 1 2.6940 0.0000 . 1 . . . . A 15 TYR HB2 . 30235 1 155 . 1 1 15 15 TYR HB3 H 1 2.1940 0.0000 . 1 . . . . A 15 TYR HB3 . 30235 1 156 . 1 1 15 15 TYR CA C 13 57.8590 0.0000 . 1 . . . . A 15 TYR CA . 30235 1 157 . 1 1 15 15 TYR CB C 13 32.1310 0.0000 . 1 . . . . A 15 TYR CB . 30235 1 158 . 1 1 15 15 TYR N N 15 119.3990 0.0000 . 1 . . . . A 15 TYR N . 30235 1 159 . 1 1 16 16 GLY H H 1 8.0900 0.0000 . 1 . . . . A 16 GLY H . 30235 1 160 . 1 1 16 16 GLY HA2 H 1 3.8910 0.0000 . 1 . . . . A 16 GLY HA2 . 30235 1 161 . 1 1 16 16 GLY HA3 H 1 3.8910 0.0000 . 1 . . . . A 16 GLY HA3 . 30235 1 162 . 1 1 16 16 GLY CA C 13 46.6390 0.0000 . 1 . . . . A 16 GLY CA . 30235 1 163 . 1 1 16 16 GLY N N 15 107.3570 0.0000 . 1 . . . . A 16 GLY N . 30235 1 164 . 1 1 17 17 MET H H 1 8.3560 0.0000 . 1 . . . . A 17 MET H . 30235 1 165 . 1 1 17 17 MET HA H 1 4.2680 0.0000 . 1 . . . . A 17 MET HA . 30235 1 166 . 1 1 17 17 MET HE1 H 1 2.0910 0.0000 . 1 . . . . A 17 MET HE1 . 30235 1 167 . 1 1 17 17 MET HE2 H 1 2.0910 0.0000 . 1 . . . . A 17 MET HE2 . 30235 1 168 . 1 1 17 17 MET HE3 H 1 2.0910 0.0000 . 1 . . . . A 17 MET HE3 . 30235 1 169 . 1 1 17 17 MET CA C 13 60.6340 0.0000 . 1 . . . . A 17 MET CA . 30235 1 170 . 1 1 17 17 MET CE C 13 16.0850 0.0000 . 1 . . . . A 17 MET CE . 30235 1 171 . 1 1 17 17 MET N N 15 122.0250 0.0000 . 1 . . . . A 17 MET N . 30235 1 172 . 1 1 18 18 GLY H H 1 8.3430 0.0000 . 1 . . . . A 18 GLY H . 30235 1 173 . 1 1 18 18 GLY HA2 H 1 3.8630 0.0000 . 1 . . . . A 18 GLY HA2 . 30235 1 174 . 1 1 18 18 GLY HA3 H 1 3.8630 0.0000 . 1 . . . . A 18 GLY HA3 . 30235 1 175 . 1 1 18 18 GLY CA C 13 46.6390 0.0000 . 1 . . . . A 18 GLY CA . 30235 1 176 . 1 1 18 18 GLY N N 15 106.4640 0.0000 . 1 . . . . A 18 GLY N . 30235 1 177 . 1 1 19 19 VAL H H 1 7.9350 0.0000 . 1 . . . . A 19 VAL H . 30235 1 178 . 1 1 19 19 VAL HA H 1 3.7360 0.0000 . 1 . . . . A 19 VAL HA . 30235 1 179 . 1 1 19 19 VAL HB H 1 2.1130 0.0000 . 1 . . . . A 19 VAL HB . 30235 1 180 . 1 1 19 19 VAL HG11 H 1 0.8890 0.0000 . 1 . . . . A 19 VAL HG11 . 30235 1 181 . 1 1 19 19 VAL HG12 H 1 0.8890 0.0000 . 1 . . . . A 19 VAL HG12 . 30235 1 182 . 1 1 19 19 VAL HG13 H 1 0.8890 0.0000 . 1 . . . . A 19 VAL HG13 . 30235 1 183 . 1 1 19 19 VAL HG21 H 1 0.8890 0.0000 . 1 . . . . A 19 VAL HG21 . 30235 1 184 . 1 1 19 19 VAL HG22 H 1 0.8890 0.0000 . 1 . . . . A 19 VAL HG22 . 30235 1 185 . 1 1 19 19 VAL HG23 H 1 0.8890 0.0000 . 1 . . . . A 19 VAL HG23 . 30235 1 186 . 1 1 19 19 VAL CA C 13 66.0830 0.0000 . 1 . . . . A 19 VAL CA . 30235 1 187 . 1 1 19 19 VAL CB C 13 31.8660 0.0000 . 1 . . . . A 19 VAL CB . 30235 1 188 . 1 1 19 19 VAL CG1 C 13 20.4520 0.0000 . 1 . . . . A 19 VAL CG1 . 30235 1 189 . 1 1 19 19 VAL CG2 C 13 20.4520 0.0000 . 1 . . . . A 19 VAL CG2 . 30235 1 190 . 1 1 19 19 VAL N N 15 122.1280 0.0000 . 1 . . . . A 19 VAL N . 30235 1 191 . 1 1 20 20 GLN H H 1 8.0140 0.0000 . 1 . . . . A 20 GLN H . 30235 1 192 . 1 1 20 20 GLN HA H 1 3.9550 0.0000 . 1 . . . . A 20 GLN HA . 30235 1 193 . 1 1 20 20 GLN HB2 H 1 2.1650 0.0000 . 1 . . . . A 20 GLN HB2 . 30235 1 194 . 1 1 20 20 GLN HB3 H 1 2.1650 0.0000 . 1 . . . . A 20 GLN HB3 . 30235 1 195 . 1 1 20 20 GLN HG2 H 1 2.4970 0.0000 . 1 . . . . A 20 GLN HG2 . 30235 1 196 . 1 1 20 20 GLN HG3 H 1 2.3860 0.0000 . 1 . . . . A 20 GLN HG3 . 30235 1 197 . 1 1 20 20 GLN HE21 H 1 7.0520 0.0000 . 1 . . . . A 20 GLN HE21 . 30235 1 198 . 1 1 20 20 GLN HE22 H 1 6.5120 0.0000 . 1 . . . . A 20 GLN HE22 . 30235 1 199 . 1 1 20 20 GLN CA C 13 59.1070 0.0000 . 1 . . . . A 20 GLN CA . 30235 1 200 . 1 1 20 20 GLN CB C 13 28.1780 0.0000 . 1 . . . . A 20 GLN CB . 30235 1 201 . 1 1 20 20 GLN CG C 13 33.8710 0.0000 . 1 . . . . A 20 GLN CG . 30235 1 202 . 1 1 20 20 GLN N N 15 117.5000 0.0000 . 1 . . . . A 20 GLN N . 30235 1 203 . 1 1 20 20 GLN NE2 N 15 108.9500 0.0000 . 1 . . . . A 20 GLN NE2 . 30235 1 204 . 1 1 21 21 LYS H H 1 8.1040 0.0000 . 1 . . . . A 21 LYS H . 30235 1 205 . 1 1 21 21 LYS HA H 1 4.0240 0.0000 . 1 . . . . A 21 LYS HA . 30235 1 206 . 1 1 21 21 LYS HB2 H 1 1.9610 0.0000 . 1 . . . . A 21 LYS HB2 . 30235 1 207 . 1 1 21 21 LYS HB3 H 1 1.9610 0.0000 . 1 . . . . A 21 LYS HB3 . 30235 1 208 . 1 1 21 21 LYS HG2 H 1 1.4920 0.0000 . 1 . . . . A 21 LYS HG2 . 30235 1 209 . 1 1 21 21 LYS HG3 H 1 1.4920 0.0000 . 1 . . . . A 21 LYS HG3 . 30235 1 210 . 1 1 21 21 LYS HD2 H 1 1.7400 0.0000 . 1 . . . . A 21 LYS HD2 . 30235 1 211 . 1 1 21 21 LYS HD3 H 1 1.7400 0.0000 . 1 . . . . A 21 LYS HD3 . 30235 1 212 . 1 1 21 21 LYS HE2 H 1 3.0230 0.0000 . 1 . . . . A 21 LYS HE2 . 30235 1 213 . 1 1 21 21 LYS HE3 H 1 3.0230 0.0000 . 1 . . . . A 21 LYS HE3 . 30235 1 214 . 1 1 21 21 LYS CA C 13 59.2500 0.0000 . 1 . . . . A 21 LYS CA . 30235 1 215 . 1 1 21 21 LYS CB C 13 32.2830 0.0000 . 1 . . . . A 21 LYS CB . 30235 1 216 . 1 1 21 21 LYS CG C 13 24.5640 0.0000 . 1 . . . . A 21 LYS CG . 30235 1 217 . 1 1 21 21 LYS CD C 13 28.8340 0.0000 . 1 . . . . A 21 LYS CD . 30235 1 218 . 1 1 21 21 LYS CE C 13 42.1300 0.0000 . 1 . . . . A 21 LYS CE . 30235 1 219 . 1 1 21 21 LYS N N 15 118.9500 0.0000 . 1 . . . . A 21 LYS N . 30235 1 220 . 1 1 22 22 ALA H H 1 7.8880 0.0000 . 1 . . . . A 22 ALA H . 30235 1 221 . 1 1 22 22 ALA HA H 1 4.1530 0.0000 . 1 . . . . A 22 ALA HA . 30235 1 222 . 1 1 22 22 ALA HB1 H 1 1.5440 0.0000 . 1 . . . . A 22 ALA HB1 . 30235 1 223 . 1 1 22 22 ALA HB2 H 1 1.5440 0.0000 . 1 . . . . A 22 ALA HB2 . 30235 1 224 . 1 1 22 22 ALA HB3 H 1 1.5440 0.0000 . 1 . . . . A 22 ALA HB3 . 30235 1 225 . 1 1 22 22 ALA CA C 13 54.9900 0.0000 . 1 . . . . A 22 ALA CA . 30235 1 226 . 1 1 22 22 ALA CB C 13 17.3220 0.0000 . 1 . . . . A 22 ALA CB . 30235 1 227 . 1 1 22 22 ALA N N 15 121.6270 0.0000 . 1 . . . . A 22 ALA N . 30235 1 228 . 1 1 23 23 ILE H H 1 8.3210 0.0000 . 1 . . . . A 23 ILE H . 30235 1 229 . 1 1 23 23 ILE HA H 1 3.7570 0.0000 . 1 . . . . A 23 ILE HA . 30235 1 230 . 1 1 23 23 ILE HB H 1 1.9190 0.0000 . 1 . . . . A 23 ILE HB . 30235 1 231 . 1 1 23 23 ILE HG12 H 1 1.7770 0.0000 . 1 . . . . A 23 ILE HG12 . 30235 1 232 . 1 1 23 23 ILE HG13 H 1 1.1700 0.0000 . 1 . . . . A 23 ILE HG13 . 30235 1 233 . 1 1 23 23 ILE HG21 H 1 0.8990 0.0000 . 1 . . . . A 23 ILE HG21 . 30235 1 234 . 1 1 23 23 ILE HG22 H 1 0.8990 0.0000 . 1 . . . . A 23 ILE HG22 . 30235 1 235 . 1 1 23 23 ILE HG23 H 1 0.8990 0.0000 . 1 . . . . A 23 ILE HG23 . 30235 1 236 . 1 1 23 23 ILE HD11 H 1 0.8430 0.0000 . 1 . . . . A 23 ILE HD11 . 30235 1 237 . 1 1 23 23 ILE HD12 H 1 0.8430 0.0000 . 1 . . . . A 23 ILE HD12 . 30235 1 238 . 1 1 23 23 ILE HD13 H 1 0.8430 0.0000 . 1 . . . . A 23 ILE HD13 . 30235 1 239 . 1 1 23 23 ILE CA C 13 64.5540 0.0000 . 1 . . . . A 23 ILE CA . 30235 1 240 . 1 1 23 23 ILE CB C 13 38.1960 0.0000 . 1 . . . . A 23 ILE CB . 30235 1 241 . 1 1 23 23 ILE CG1 C 13 28.3890 0.0000 . 1 . . . . A 23 ILE CG1 . 30235 1 242 . 1 1 23 23 ILE CG2 C 13 12.1900 0.0000 . 1 . . . . A 23 ILE CG2 . 30235 1 243 . 1 1 23 23 ILE CD1 C 13 12.3900 0.0000 . 1 . . . . A 23 ILE CD1 . 30235 1 244 . 1 1 23 23 ILE N N 15 117.5580 0.0000 . 1 . . . . A 23 ILE N . 30235 1 245 . 1 1 24 24 ASN H H 1 8.2260 0.0000 . 1 . . . . A 24 ASN H . 30235 1 246 . 1 1 24 24 ASN HA H 1 4.5080 0.0000 . 1 . . . . A 24 ASN HA . 30235 1 247 . 1 1 24 24 ASN HB2 H 1 2.8600 0.0000 . 1 . . . . A 24 ASN HB2 . 30235 1 248 . 1 1 24 24 ASN HB3 H 1 2.9220 0.0000 . 1 . . . . A 24 ASN HB3 . 30235 1 249 . 1 1 24 24 ASN HD21 H 1 7.5810 0.0000 . 1 . . . . A 24 ASN HD21 . 30235 1 250 . 1 1 24 24 ASN HD22 H 1 6.7880 0.0000 . 1 . . . . A 24 ASN HD22 . 30235 1 251 . 1 1 24 24 ASN CA C 13 55.8630 0.0000 . 1 . . . . A 24 ASN CA . 30235 1 252 . 1 1 24 24 ASN CB C 13 38.6090 0.0000 . 1 . . . . A 24 ASN CB . 30235 1 253 . 1 1 24 24 ASN N N 15 118.0980 0.0000 . 1 . . . . A 24 ASN N . 30235 1 254 . 1 1 24 24 ASN ND2 N 15 111.1430 0.0000 . 1 . . . . A 24 ASN ND2 . 30235 1 255 . 1 1 25 25 ASP H H 1 8.3910 0.0000 . 1 . . . . A 25 ASP H . 30235 1 256 . 1 1 25 25 ASP HA H 1 4.5920 0.0000 . 1 . . . . A 25 ASP HA . 30235 1 257 . 1 1 25 25 ASP HB2 H 1 2.9080 0.0000 . 1 . . . . A 25 ASP HB2 . 30235 1 258 . 1 1 25 25 ASP HB3 H 1 3.0170 0.0000 . 1 . . . . A 25 ASP HB3 . 30235 1 259 . 1 1 25 25 ASP CA C 13 55.1270 0.0000 . 1 . . . . A 25 ASP CA . 30235 1 260 . 1 1 25 25 ASP CB C 13 38.4630 0.0000 . 1 . . . . A 25 ASP CB . 30235 1 261 . 1 1 25 25 ASP N N 15 118.1580 0.0000 . 1 . . . . A 25 ASP N . 30235 1 262 . 1 1 26 26 ARG H H 1 7.8610 0.0000 . 1 . . . . A 26 ARG H . 30235 1 263 . 1 1 26 26 ARG HA H 1 4.2810 0.0000 . 1 . . . . A 26 ARG HA . 30235 1 264 . 1 1 26 26 ARG HB2 H 1 1.9680 0.0000 . 1 . . . . A 26 ARG HB2 . 30235 1 265 . 1 1 26 26 ARG HB3 H 1 1.9680 0.0000 . 1 . . . . A 26 ARG HB3 . 30235 1 266 . 1 1 26 26 ARG HG2 H 1 1.8210 0.0000 . 1 . . . . A 26 ARG HG2 . 30235 1 267 . 1 1 26 26 ARG HG3 H 1 1.8390 0.0000 . 1 . . . . A 26 ARG HG3 . 30235 1 268 . 1 1 26 26 ARG HD2 H 1 3.2370 0.0000 . 1 . . . . A 26 ARG HD2 . 30235 1 269 . 1 1 26 26 ARG HD3 H 1 3.2370 0.0000 . 1 . . . . A 26 ARG HD3 . 30235 1 270 . 1 1 26 26 ARG CA C 13 56.7950 0.0000 . 1 . . . . A 26 ARG CA . 30235 1 271 . 1 1 26 26 ARG CB C 13 30.3110 0.0000 . 1 . . . . A 26 ARG CB . 30235 1 272 . 1 1 26 26 ARG CG C 13 27.0540 0.0000 . 1 . . . . A 26 ARG CG . 30235 1 273 . 1 1 26 26 ARG CD C 13 43.2150 0.0000 . 1 . . . . A 26 ARG CD . 30235 1 274 . 1 1 26 26 ARG N N 15 118.9250 0.0000 . 1 . . . . A 26 ARG N . 30235 1 275 . 1 1 27 27 ARG H H 1 7.8940 0.0000 . 1 . . . . A 27 ARG H . 30235 1 276 . 1 1 27 27 ARG HA H 1 4.3180 0.0000 . 1 . . . . A 27 ARG HA . 30235 1 277 . 1 1 27 27 ARG HB2 H 1 1.8940 0.0000 . 1 . . . . A 27 ARG HB2 . 30235 1 278 . 1 1 27 27 ARG HB3 H 1 1.8940 0.0000 . 1 . . . . A 27 ARG HB3 . 30235 1 279 . 1 1 27 27 ARG HG2 H 1 1.5270 0.0000 . 1 . . . . A 27 ARG HG2 . 30235 1 280 . 1 1 27 27 ARG HG3 H 1 1.5270 0.0000 . 1 . . . . A 27 ARG HG3 . 30235 1 281 . 1 1 27 27 ARG HD2 H 1 3.0200 0.0000 . 1 . . . . A 27 ARG HD2 . 30235 1 282 . 1 1 27 27 ARG HD3 H 1 3.0200 0.0000 . 1 . . . . A 27 ARG HD3 . 30235 1 283 . 1 1 27 27 ARG CA C 13 56.8520 0.0000 . 1 . . . . A 27 ARG CA . 30235 1 284 . 1 1 27 27 ARG CB C 13 32.9360 0.0000 . 1 . . . . A 27 ARG CB . 30235 1 285 . 1 1 27 27 ARG CG C 13 24.5570 0.0000 . 1 . . . . A 27 ARG CG . 30235 1 286 . 1 1 27 27 ARG CD C 13 42.1300 0.0000 . 1 . . . . A 27 ARG CD . 30235 1 287 . 1 1 27 27 ARG N N 15 120.1130 0.0000 . 1 . . . . A 27 ARG N . 30235 1 288 . 1 1 28 28 LYS H H 1 7.9400 0.0000 . 1 . . . . A 28 LYS H . 30235 1 289 . 1 1 28 28 LYS HA H 1 4.2920 0.0000 . 1 . . . . A 28 LYS HA . 30235 1 290 . 1 1 28 28 LYS HB2 H 1 1.9740 0.0000 . 1 . . . . A 28 LYS HB2 . 30235 1 291 . 1 1 28 28 LYS HB3 H 1 1.9740 0.0000 . 1 . . . . A 28 LYS HB3 . 30235 1 292 . 1 1 28 28 LYS HG2 H 1 1.7420 0.0000 . 1 . . . . A 28 LYS HG2 . 30235 1 293 . 1 1 28 28 LYS HG3 H 1 1.7420 0.0000 . 1 . . . . A 28 LYS HG3 . 30235 1 294 . 1 1 28 28 LYS HD2 H 1 1.8390 0.0000 . 1 . . . . A 28 LYS HD2 . 30235 1 295 . 1 1 28 28 LYS HD3 H 1 1.8390 0.0000 . 1 . . . . A 28 LYS HD3 . 30235 1 296 . 1 1 28 28 LYS HE2 H 1 3.2280 0.0000 . 1 . . . . A 28 LYS HE2 . 30235 1 297 . 1 1 28 28 LYS HE3 H 1 3.2280 0.0000 . 1 . . . . A 28 LYS HE3 . 30235 1 298 . 1 1 28 28 LYS CA C 13 56.7460 0.0000 . 1 . . . . A 28 LYS CA . 30235 1 299 . 1 1 28 28 LYS CB C 13 30.3110 0.0000 . 1 . . . . A 28 LYS CB . 30235 1 300 . 1 1 28 28 LYS CG C 13 27.0710 0.0000 . 1 . . . . A 28 LYS CG . 30235 1 301 . 1 1 28 28 LYS CD C 13 28.9080 0.0000 . 1 . . . . A 28 LYS CD . 30235 1 302 . 1 1 28 28 LYS CE C 13 43.2150 0.0000 . 1 . . . . A 28 LYS CE . 30235 1 303 . 1 1 28 28 LYS N N 15 118.6050 0.0000 . 1 . . . . A 28 LYS N . 30235 1 304 . 1 1 29 29 LYS H H 1 7.9060 0.0000 . 1 . . . . A 29 LYS H . 30235 1 305 . 1 1 29 29 LYS HA H 1 4.3380 0.0000 . 1 . . . . A 29 LYS HA . 30235 1 306 . 1 1 29 29 LYS HB2 H 1 1.8360 0.0000 . 1 . . . . A 29 LYS HB2 . 30235 1 307 . 1 1 29 29 LYS HB3 H 1 1.9560 0.0000 . 1 . . . . A 29 LYS HB3 . 30235 1 308 . 1 1 29 29 LYS HG2 H 1 1.5050 0.0000 . 1 . . . . A 29 LYS HG2 . 30235 1 309 . 1 1 29 29 LYS HG3 H 1 1.6020 0.0000 . 1 . . . . A 29 LYS HG3 . 30235 1 310 . 1 1 29 29 LYS HD2 H 1 1.7400 0.0000 . 1 . . . . A 29 LYS HD2 . 30235 1 311 . 1 1 29 29 LYS HD3 H 1 1.7400 0.0000 . 1 . . . . A 29 LYS HD3 . 30235 1 312 . 1 1 29 29 LYS HE2 H 1 3.0390 0.0000 . 1 . . . . A 29 LYS HE2 . 30235 1 313 . 1 1 29 29 LYS HE3 H 1 3.0390 0.0000 . 1 . . . . A 29 LYS HE3 . 30235 1 314 . 1 1 29 29 LYS CA C 13 56.3570 0.0000 . 1 . . . . A 29 LYS CA . 30235 1 315 . 1 1 29 29 LYS CB C 13 32.9720 0.0000 . 1 . . . . A 29 LYS CB . 30235 1 316 . 1 1 29 29 LYS CG C 13 24.7850 0.0000 . 1 . . . . A 29 LYS CG . 30235 1 317 . 1 1 29 29 LYS CD C 13 28.9080 0.0000 . 1 . . . . A 29 LYS CD . 30235 1 318 . 1 1 29 29 LYS CE C 13 42.1300 0.0000 . 1 . . . . A 29 LYS CE . 30235 1 319 . 1 1 29 29 LYS N N 15 123.4450 0.0000 . 1 . . . . A 29 LYS N . 30235 1 stop_ save_