data_34279 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34279 _Entry.Title ; PLANTARICIN S-B IN 100 MM DPC MICELLES. THIS IS THE BETA PART OF THE BACTERIOCIN PLANTARICIN S ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-01 _Entry.Accession_date 2018-06-01 _Entry.Last_release_date 2018-06-18 _Entry.Original_release_date 2018-06-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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' 34279 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 B. Ekblad B. . . . 34279 2 P. Kristiansen P. E. . . 34279 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34279 'ANTIMICROBIAL PROTEIN Bacteriocin menbrane interacting peptide' . 34279 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34279 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 82 34279 '15N chemical shifts' 27 34279 '1H chemical shifts' 185 34279 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-03-04 . original BMRB . 34279 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34278 'Plantaricin S-b' 34279 PDB 6GO0 . 34279 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34279 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30787405 _Citation.Full_citation . _Citation.Title ; NMR structures and mutational analysis of the two peptides constituting the bacteriocin plantaricin S. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 2333 _Citation.Page_last 2333 _Citation.Year 2019 _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 B. Ekblad B. . . . 34279 1 2 P. Kristiansen P. E. . . 34279 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34279 _Assembly.ID 1 _Assembly.Name 'Plantaricin S beta protein' _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 . . . . . . 34279 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34279 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Plantaricin S beta protein' _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 ; KKKKQSWYAAAGDAIVSFGE GFLNAW ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2877.255 _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 . LYS . 34279 1 2 . LYS . 34279 1 3 . LYS . 34279 1 4 . LYS . 34279 1 5 . GLN . 34279 1 6 . SER . 34279 1 7 . TRP . 34279 1 8 . TYR . 34279 1 9 . ALA . 34279 1 10 . ALA . 34279 1 11 . ALA . 34279 1 12 . GLY . 34279 1 13 . ASP . 34279 1 14 . ALA . 34279 1 15 . ILE . 34279 1 16 . VAL . 34279 1 17 . SER . 34279 1 18 . PHE . 34279 1 19 . GLY . 34279 1 20 . GLU . 34279 1 21 . GLY . 34279 1 22 . PHE . 34279 1 23 . LEU . 34279 1 24 . ASN . 34279 1 25 . ALA . 34279 1 26 . TRP . 34279 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 . LYS 1 1 34279 1 . LYS 2 2 34279 1 . LYS 3 3 34279 1 . LYS 4 4 34279 1 . GLN 5 5 34279 1 . SER 6 6 34279 1 . TRP 7 7 34279 1 . TYR 8 8 34279 1 . ALA 9 9 34279 1 . ALA 10 10 34279 1 . ALA 11 11 34279 1 . GLY 12 12 34279 1 . ASP 13 13 34279 1 . ALA 14 14 34279 1 . ILE 15 15 34279 1 . VAL 16 16 34279 1 . SER 17 17 34279 1 . PHE 18 18 34279 1 . GLY 19 19 34279 1 . GLU 20 20 34279 1 . GLY 21 21 34279 1 . PHE 22 22 34279 1 . LEU 23 23 34279 1 . ASN 24 24 34279 1 . ALA 25 25 34279 1 . TRP 26 26 34279 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 34279 _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 . 1590 organism . 'Lactobacillus plantarum' 'Lactobacillus plantarum' . . Bacteria Terrabacteria Lactobacillus plantarum . . . . . . . . . . . . . 34279 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 34279 _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' . . . . . . . . . . . . . . . . 34279 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34279 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1 mM Plantaricin S-b, 95 % H2O, 5 % [U-2H] D2O, 100 mM [U-2H] DPC, 0.2 mM DSS, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 'Plantaricin S-b' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 34279 1 2 H2O 'natural abundance' . . . . . . 95 . . % 0.1 . . . 34279 1 3 D2O [U-2H] . . . . . . 5 . . % 0.1 . . . 34279 1 4 DPC [U-2H] . . . . . . 100 . . mM 5 . . . 34279 1 5 DSS 'natural abundance' . . . . . . 0.2 . . mM 0.01 . . . 34279 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 34279 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 34279 1 pressure 1 . atm 34279 1 temperature 298 0.2 K 34279 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34279 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.3 _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' . . 34279 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34279 1 'structure calculation' 34279 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34279 _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' . . 34279 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34279 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34279 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34279 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34279 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34279 _Software.ID 4 _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 . . 34279 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 34279 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34279 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34279 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34279 5 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 34279 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 34279 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceII . 600 . . . 34279 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 34279 _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 '1D proton' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34279 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34279 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34279 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34279 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34279 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34279 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 34279 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '0.2mM DSS added to the sample' 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 . . . . . 34279 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34279 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34279 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 34279 _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 '1D proton' . . . 34279 1 2 '2D DQF-COSY' . . . 34279 1 3 '2D 1H-1H TOCSY' . . . 34279 1 4 '2D 1H-1H NOESY' . . . 34279 1 5 '2D 1H-13C HSQC' . . . 34279 1 6 '2D 1H-15N HSQC' . . . 34279 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 LYS HA H 1 4.206 0.03 . 1 . . . . A 1 LYS HA . 34279 1 2 . 1 1 1 1 LYS HB2 H 1 1.735 0.03 . 1 . . . . A 1 LYS HB2 . 34279 1 3 . 1 1 1 1 LYS HB3 H 1 1.7 0.03 . 1 . . . . A 1 LYS HB3 . 34279 1 4 . 1 1 1 1 LYS HG2 H 1 1.426 0.03 . 1 . . . . A 1 LYS HG2 . 34279 1 5 . 1 1 1 1 LYS HG3 H 1 1.426 0.03 . 1 . . . . A 1 LYS HG3 . 34279 1 6 . 1 1 1 1 LYS HD2 H 1 1.661 0.03 . 1 . . . . A 1 LYS HD2 . 34279 1 7 . 1 1 1 1 LYS HD3 H 1 1.661 0.03 . 1 . . . . A 1 LYS HD3 . 34279 1 8 . 1 1 1 1 LYS HE2 H 1 2.965 0.03 . 1 . . . . A 1 LYS HE2 . 34279 1 9 . 1 1 1 1 LYS HE3 H 1 2.965 0.03 . 1 . . . . A 1 LYS HE3 . 34279 1 10 . 1 1 1 1 LYS HZ1 H 1 7.501 0.03 . 1 . . . . A 1 LYS HZ1 . 34279 1 11 . 1 1 1 1 LYS HZ2 H 1 7.501 0.03 . 1 . . . . A 1 LYS HZ2 . 34279 1 12 . 1 1 1 1 LYS HZ3 H 1 7.501 0.03 . 1 . . . . A 1 LYS HZ3 . 34279 1 13 . 1 1 1 1 LYS CG C 13 24.551 0.30 . 1 . . . . A 1 LYS CG . 34279 1 14 . 1 1 1 1 LYS CD C 13 29.014 0.30 . 1 . . . . A 1 LYS CD . 34279 1 15 . 1 1 1 1 LYS CE C 13 41.785 0.30 . 1 . . . . A 1 LYS CE . 34279 1 16 . 1 1 2 2 LYS H H 1 8.616 0.03 . 1 . . . . A 2 LYS H . 34279 1 17 . 1 1 2 2 LYS HA H 1 4.321 0.03 . 1 . . . . A 2 LYS HA . 34279 1 18 . 1 1 2 2 LYS HB2 H 1 1.78 0.03 . 1 . . . . A 2 LYS HB2 . 34279 1 19 . 1 1 2 2 LYS HB3 H 1 1.724 0.03 . 1 . . . . A 2 LYS HB3 . 34279 1 20 . 1 1 2 2 LYS HG2 H 1 1.415 0.03 . 1 . . . . A 2 LYS HG2 . 34279 1 21 . 1 1 2 2 LYS HG3 H 1 1.415 0.03 . 1 . . . . A 2 LYS HG3 . 34279 1 22 . 1 1 2 2 LYS HD2 H 1 1.66 0.03 . 1 . . . . A 2 LYS HD2 . 34279 1 23 . 1 1 2 2 LYS HD3 H 1 1.66 0.03 . 1 . . . . A 2 LYS HD3 . 34279 1 24 . 1 1 2 2 LYS HE2 H 1 2.973 0.03 . 1 . . . . A 2 LYS HE2 . 34279 1 25 . 1 1 2 2 LYS HE3 H 1 2.973 0.03 . 1 . . . . A 2 LYS HE3 . 34279 1 26 . 1 1 2 2 LYS CA C 13 56.285 0.30 . 1 . . . . A 2 LYS CA . 34279 1 27 . 1 1 2 2 LYS CB C 13 33.083 0.30 . 1 . . . . A 2 LYS CB . 34279 1 28 . 1 1 2 2 LYS CG C 13 24.609 0.30 . 1 . . . . A 2 LYS CG . 34279 1 29 . 1 1 2 2 LYS CD C 13 29.014 0.30 . 1 . . . . A 2 LYS CD . 34279 1 30 . 1 1 2 2 LYS CE C 13 41.785 0.30 . 1 . . . . A 2 LYS CE . 34279 1 31 . 1 1 3 3 LYS H H 1 8.402 0.03 . 1 . . . . A 3 LYS H . 34279 1 32 . 1 1 3 3 LYS HA H 1 4.252 0.03 . 1 . . . . A 3 LYS HA . 34279 1 33 . 1 1 3 3 LYS HB2 H 1 1.764 0.03 . 1 . . . . A 3 LYS HB2 . 34279 1 34 . 1 1 3 3 LYS HB3 H 1 1.729 0.03 . 1 . . . . A 3 LYS HB3 . 34279 1 35 . 1 1 3 3 LYS HG2 H 1 1.399 0.03 . 1 . . . . A 3 LYS HG2 . 34279 1 36 . 1 1 3 3 LYS HG3 H 1 1.399 0.03 . 1 . . . . A 3 LYS HG3 . 34279 1 37 . 1 1 3 3 LYS HD2 H 1 1.662 0.03 . 1 . . . . A 3 LYS HD2 . 34279 1 38 . 1 1 3 3 LYS HD3 H 1 1.662 0.03 . 1 . . . . A 3 LYS HD3 . 34279 1 39 . 1 1 3 3 LYS HE2 H 1 2.963 0.03 . 1 . . . . A 3 LYS HE2 . 34279 1 40 . 1 1 3 3 LYS HE3 H 1 2.963 0.03 . 1 . . . . A 3 LYS HE3 . 34279 1 41 . 1 1 3 3 LYS CA C 13 56.166 0.30 . 1 . . . . A 3 LYS CA . 34279 1 42 . 1 1 3 3 LYS CB C 13 33.123 0.30 . 1 . . . . A 3 LYS CB . 34279 1 43 . 1 1 3 3 LYS CG C 13 24.58 0.30 . 1 . . . . A 3 LYS CG . 34279 1 44 . 1 1 3 3 LYS CD C 13 29.014 0.30 . 1 . . . . A 3 LYS CD . 34279 1 45 . 1 1 3 3 LYS CE C 13 41.785 0.30 . 1 . . . . A 3 LYS CE . 34279 1 46 . 1 1 3 3 LYS N N 15 123.816 0.30 . 1 . . . . A 3 LYS N . 34279 1 47 . 1 1 4 4 LYS H H 1 8.328 0.03 . 1 . . . . A 4 LYS H . 34279 1 48 . 1 1 4 4 LYS HA H 1 4.258 0.03 . 1 . . . . A 4 LYS HA . 34279 1 49 . 1 1 4 4 LYS HB2 H 1 1.768 0.03 . 1 . . . . A 4 LYS HB2 . 34279 1 50 . 1 1 4 4 LYS HB3 H 1 1.72 0.03 . 1 . . . . A 4 LYS HB3 . 34279 1 51 . 1 1 4 4 LYS HG2 H 1 1.402 0.03 . 1 . . . . A 4 LYS HG2 . 34279 1 52 . 1 1 4 4 LYS HG3 H 1 1.434 0.03 . 1 . . . . A 4 LYS HG3 . 34279 1 53 . 1 1 4 4 LYS HD2 H 1 1.665 0.03 . 1 . . . . A 4 LYS HD2 . 34279 1 54 . 1 1 4 4 LYS HD3 H 1 1.665 0.03 . 1 . . . . A 4 LYS HD3 . 34279 1 55 . 1 1 4 4 LYS HE2 H 1 2.98 0.03 . 1 . . . . A 4 LYS HE2 . 34279 1 56 . 1 1 4 4 LYS HE3 H 1 2.98 0.03 . 1 . . . . A 4 LYS HE3 . 34279 1 57 . 1 1 4 4 LYS CA C 13 56.166 0.30 . 1 . . . . A 4 LYS CA . 34279 1 58 . 1 1 4 4 LYS CB C 13 33.187 0.30 . 1 . . . . A 4 LYS CB . 34279 1 59 . 1 1 4 4 LYS CG C 13 24.58 0.30 . 1 . . . . A 4 LYS CG . 34279 1 60 . 1 1 4 4 LYS CD C 13 29.014 0.30 . 1 . . . . A 4 LYS CD . 34279 1 61 . 1 1 4 4 LYS CE C 13 41.785 0.30 . 1 . . . . A 4 LYS CE . 34279 1 62 . 1 1 4 4 LYS N N 15 123.449 0.30 . 1 . . . . A 4 LYS N . 34279 1 63 . 1 1 5 5 GLN H H 1 8.346 0.03 . 1 . . . . A 5 GLN H . 34279 1 64 . 1 1 5 5 GLN HA H 1 4.389 0.03 . 1 . . . . A 5 GLN HA . 34279 1 65 . 1 1 5 5 GLN HB2 H 1 1.922 0.03 . 1 . . . . A 5 GLN HB2 . 34279 1 66 . 1 1 5 5 GLN HB3 H 1 2.019 0.03 . 1 . . . . A 5 GLN HB3 . 34279 1 67 . 1 1 5 5 GLN HG2 H 1 2.364 0.03 . 1 . . . . A 5 GLN HG2 . 34279 1 68 . 1 1 5 5 GLN HG3 H 1 2.329 0.03 . 1 . . . . A 5 GLN HG3 . 34279 1 69 . 1 1 5 5 GLN HE21 H 1 7.461 0.03 . 1 . . . . A 5 GLN HE21 . 34279 1 70 . 1 1 5 5 GLN HE22 H 1 6.748 0.03 . 1 . . . . A 5 GLN HE22 . 34279 1 71 . 1 1 5 5 GLN CA C 13 55.351 0.30 . 1 . . . . A 5 GLN CA . 34279 1 72 . 1 1 5 5 GLN CB C 13 30.482 0.30 . 1 . . . . A 5 GLN CB . 34279 1 73 . 1 1 5 5 GLN CG C 13 33.743 0.30 . 1 . . . . A 5 GLN CG . 34279 1 74 . 1 1 5 5 GLN N N 15 122.702 0.30 . 1 . . . . A 5 GLN N . 34279 1 75 . 1 1 5 5 GLN NE2 N 15 111.433 0.30 . 1 . . . . A 5 GLN NE2 . 34279 1 76 . 1 1 6 6 SER H H 1 8.514 0.03 . 1 . . . . A 6 SER H . 34279 1 77 . 1 1 6 6 SER HA H 1 4.489 0.03 . 1 . . . . A 6 SER HA . 34279 1 78 . 1 1 6 6 SER HB2 H 1 3.888 0.03 . 1 . . . . A 6 SER HB2 . 34279 1 79 . 1 1 6 6 SER HB3 H 1 3.829 0.03 . 1 . . . . A 6 SER HB3 . 34279 1 80 . 1 1 6 6 SER CB C 13 64.423 0.30 . 1 . . . . A 6 SER CB . 34279 1 81 . 1 1 6 6 SER N N 15 118.894 0.30 . 1 . . . . A 6 SER N . 34279 1 82 . 1 1 7 7 TRP H H 1 8.951 0.03 . 1 . . . . A 7 TRP H . 34279 1 83 . 1 1 7 7 TRP HA H 1 4.315 0.03 . 1 . . . . A 7 TRP HA . 34279 1 84 . 1 1 7 7 TRP HB2 H 1 3.357 0.03 . 1 . . . . A 7 TRP HB2 . 34279 1 85 . 1 1 7 7 TRP HB3 H 1 3.144 0.03 . 1 . . . . A 7 TRP HB3 . 34279 1 86 . 1 1 7 7 TRP HD1 H 1 7.476 0.03 . 1 . . . . A 7 TRP HD1 . 34279 1 87 . 1 1 7 7 TRP HE1 H 1 10.752 0.03 . 1 . . . . A 7 TRP HE1 . 34279 1 88 . 1 1 7 7 TRP HE3 H 1 7.113 0.03 . 1 . . . . A 7 TRP HE3 . 34279 1 89 . 1 1 7 7 TRP HZ2 H 1 7.469 0.03 . 1 . . . . A 7 TRP HZ2 . 34279 1 90 . 1 1 7 7 TRP HZ3 H 1 6.87 0.03 . 1 . . . . A 7 TRP HZ3 . 34279 1 91 . 1 1 7 7 TRP HH2 H 1 7.017 0.03 . 1 . . . . A 7 TRP HH2 . 34279 1 92 . 1 1 7 7 TRP CA C 13 60.113 0.30 . 1 . . . . A 7 TRP CA . 34279 1 93 . 1 1 7 7 TRP CB C 13 28.526 0.30 . 1 . . . . A 7 TRP CB . 34279 1 94 . 1 1 7 7 TRP CD1 C 13 127.734 0.30 . 1 . . . . A 7 TRP CD1 . 34279 1 95 . 1 1 7 7 TRP CE3 C 13 120.275 0.30 . 1 . . . . A 7 TRP CE3 . 34279 1 96 . 1 1 7 7 TRP CZ2 C 13 114.683 0.30 . 1 . . . . A 7 TRP CZ2 . 34279 1 97 . 1 1 7 7 TRP CZ3 C 13 120.931 0.30 . 1 . . . . A 7 TRP CZ3 . 34279 1 98 . 1 1 7 7 TRP CH2 C 13 123.576 0.30 . 1 . . . . A 7 TRP CH2 . 34279 1 99 . 1 1 7 7 TRP N N 15 123.378 0.30 . 1 . . . . A 7 TRP N . 34279 1 100 . 1 1 7 7 TRP NE1 N 15 130.931 0.30 . 1 . . . . A 7 TRP NE1 . 34279 1 101 . 1 1 8 8 TYR H H 1 6.816 0.03 . 1 . . . . A 8 TYR H . 34279 1 102 . 1 1 8 8 TYR HA H 1 3.958 0.03 . 1 . . . . A 8 TYR HA . 34279 1 103 . 1 1 8 8 TYR HB2 H 1 2.739 0.03 . 1 . . . . A 8 TYR HB2 . 34279 1 104 . 1 1 8 8 TYR HB3 H 1 2.297 0.03 . 1 . . . . A 8 TYR HB3 . 34279 1 105 . 1 1 8 8 TYR HD1 H 1 6.679 0.03 . 1 . . . . A 8 TYR HD1 . 34279 1 106 . 1 1 8 8 TYR HD2 H 1 6.679 0.03 . 1 . . . . A 8 TYR HD2 . 34279 1 107 . 1 1 8 8 TYR HE1 H 1 6.826 0.03 . 3 . . . . A 8 TYR HE1 . 34279 1 108 . 1 1 8 8 TYR HE2 H 1 6.826 0.03 . 3 . . . . A 8 TYR HE2 . 34279 1 109 . 1 1 8 8 TYR CA C 13 59.623 0.30 . 1 . . . . A 8 TYR CA . 34279 1 110 . 1 1 8 8 TYR CB C 13 37.348 0.30 . 1 . . . . A 8 TYR CB . 34279 1 111 . 1 1 8 8 TYR CD1 C 13 132.457 0.30 . 1 . . . . A 8 TYR CD1 . 34279 1 112 . 1 1 8 8 TYR CE1 C 13 118.472 0.30 . 1 . . . . A 8 TYR CE1 . 34279 1 113 . 1 1 8 8 TYR N N 15 115.931 0.30 . 1 . . . . A 8 TYR N . 34279 1 114 . 1 1 9 9 ALA H H 1 7.407 0.03 . 1 . . . . A 9 ALA H . 34279 1 115 . 1 1 9 9 ALA HA H 1 4 0.03 . 1 . . . . A 9 ALA HA . 34279 1 116 . 1 1 9 9 ALA HB1 H 1 1.419 0.03 . 1 . . . . A 9 ALA HB1 . 34279 1 117 . 1 1 9 9 ALA HB2 H 1 1.419 0.03 . 1 . . . . A 9 ALA HB2 . 34279 1 118 . 1 1 9 9 ALA HB3 H 1 1.419 0.03 . 1 . . . . A 9 ALA HB3 . 34279 1 119 . 1 1 9 9 ALA CA C 13 54.88 0.30 . 1 . . . . A 9 ALA CA . 34279 1 120 . 1 1 9 9 ALA CB C 13 18.222 0.30 . 1 . . . . A 9 ALA CB . 34279 1 121 . 1 1 9 9 ALA N N 15 123.05 0.30 . 1 . . . . A 9 ALA N . 34279 1 122 . 1 1 10 10 ALA H H 1 7.887 0.03 . 1 . . . . A 10 ALA H . 34279 1 123 . 1 1 10 10 ALA HA H 1 4.029 0.03 . 1 . . . . A 10 ALA HA . 34279 1 124 . 1 1 10 10 ALA HB1 H 1 1.403 0.03 . 1 . . . . A 10 ALA HB1 . 34279 1 125 . 1 1 10 10 ALA HB2 H 1 1.403 0.03 . 1 . . . . A 10 ALA HB2 . 34279 1 126 . 1 1 10 10 ALA HB3 H 1 1.403 0.03 . 1 . . . . A 10 ALA HB3 . 34279 1 127 . 1 1 10 10 ALA CA C 13 54.891 0.30 . 1 . . . . A 10 ALA CA . 34279 1 128 . 1 1 10 10 ALA CB C 13 18.137 0.30 . 1 . . . . A 10 ALA CB . 34279 1 129 . 1 1 10 10 ALA N N 15 120.043 0.30 . 1 . . . . A 10 ALA N . 34279 1 130 . 1 1 11 11 ALA H H 1 8.327 0.03 . 1 . . . . A 11 ALA H . 34279 1 131 . 1 1 11 11 ALA HA H 1 4.01 0.03 . 1 . . . . A 11 ALA HA . 34279 1 132 . 1 1 11 11 ALA HB1 H 1 1.288 0.03 . 1 . . . . A 11 ALA HB1 . 34279 1 133 . 1 1 11 11 ALA HB2 H 1 1.288 0.03 . 1 . . . . A 11 ALA HB2 . 34279 1 134 . 1 1 11 11 ALA HB3 H 1 1.288 0.03 . 1 . . . . A 11 ALA HB3 . 34279 1 135 . 1 1 11 11 ALA CA C 13 55.576 0.30 . 1 . . . . A 11 ALA CA . 34279 1 136 . 1 1 11 11 ALA CB C 13 17.93 0.30 . 1 . . . . A 11 ALA CB . 34279 1 137 . 1 1 11 11 ALA N N 15 120.872 0.30 . 1 . . . . A 11 ALA N . 34279 1 138 . 1 1 12 12 GLY H H 1 8.461 0.03 . 1 . . . . A 12 GLY H . 34279 1 139 . 1 1 12 12 GLY HA2 H 1 3.64 0.03 . 1 . . . . A 12 GLY HA2 . 34279 1 140 . 1 1 12 12 GLY HA3 H 1 3.731 0.03 . 1 . . . . A 12 GLY HA3 . 34279 1 141 . 1 1 12 12 GLY N N 15 104.961 0.30 . 1 . . . . A 12 GLY N . 34279 1 142 . 1 1 13 13 ASP H H 1 8.431 0.03 . 1 . . . . A 13 ASP H . 34279 1 143 . 1 1 13 13 ASP HA H 1 4.416 0.03 . 1 . . . . A 13 ASP HA . 34279 1 144 . 1 1 13 13 ASP HB2 H 1 2.978 0.03 . 2 . . . . A 13 ASP HB2 . 34279 1 145 . 1 1 13 13 ASP HB3 H 1 2.906 0.03 . 2 . . . . A 13 ASP HB3 . 34279 1 146 . 1 1 13 13 ASP CA C 13 55.37 0.30 . 1 . . . . A 13 ASP CA . 34279 1 147 . 1 1 13 13 ASP CB C 13 37.525 0.30 . 1 . . . . A 13 ASP CB . 34279 1 148 . 1 1 13 13 ASP N N 15 119.146 0.30 . 1 . . . . A 13 ASP N . 34279 1 149 . 1 1 14 14 ALA H H 1 7.918 0.03 . 1 . . . . A 14 ALA H . 34279 1 150 . 1 1 14 14 ALA HA H 1 4.202 0.03 . 1 . . . . A 14 ALA HA . 34279 1 151 . 1 1 14 14 ALA HB1 H 1 1.565 0.03 . 1 . . . . A 14 ALA HB1 . 34279 1 152 . 1 1 14 14 ALA HB2 H 1 1.565 0.03 . 1 . . . . A 14 ALA HB2 . 34279 1 153 . 1 1 14 14 ALA HB3 H 1 1.565 0.03 . 1 . . . . A 14 ALA HB3 . 34279 1 154 . 1 1 14 14 ALA CA C 13 54.911 0.30 . 1 . . . . A 14 ALA CA . 34279 1 155 . 1 1 14 14 ALA CB C 13 18.172 0.30 . 1 . . . . A 14 ALA CB . 34279 1 156 . 1 1 14 14 ALA N N 15 123.095 0.30 . 1 . . . . A 14 ALA N . 34279 1 157 . 1 1 15 15 ILE H H 1 8.218 0.03 . 1 . . . . A 15 ILE H . 34279 1 158 . 1 1 15 15 ILE HA H 1 3.732 0.03 . 1 . . . . A 15 ILE HA . 34279 1 159 . 1 1 15 15 ILE HB H 1 2.045 0.03 . 1 . . . . A 15 ILE HB . 34279 1 160 . 1 1 15 15 ILE HG12 H 1 1.905 0.03 . 1 . . . . A 15 ILE HG12 . 34279 1 161 . 1 1 15 15 ILE HG13 H 1 1.06 0.03 . 1 . . . . A 15 ILE HG13 . 34279 1 162 . 1 1 15 15 ILE HG21 H 1 0.949 0.03 . 1 . . . . A 15 ILE HG21 . 34279 1 163 . 1 1 15 15 ILE HG22 H 1 0.949 0.03 . 1 . . . . A 15 ILE HG22 . 34279 1 164 . 1 1 15 15 ILE HG23 H 1 0.949 0.03 . 1 . . . . A 15 ILE HG23 . 34279 1 165 . 1 1 15 15 ILE HD11 H 1 0.835 0.03 . 1 . . . . A 15 ILE HD11 . 34279 1 166 . 1 1 15 15 ILE HD12 H 1 0.835 0.03 . 1 . . . . A 15 ILE HD12 . 34279 1 167 . 1 1 15 15 ILE HD13 H 1 0.835 0.03 . 1 . . . . A 15 ILE HD13 . 34279 1 168 . 1 1 15 15 ILE CA C 13 65.489 0.30 . 1 . . . . A 15 ILE CA . 34279 1 169 . 1 1 15 15 ILE CB C 13 38.009 0.30 . 1 . . . . A 15 ILE CB . 34279 1 170 . 1 1 15 15 ILE CG1 C 13 29.397 0.30 . 1 . . . . A 15 ILE CG1 . 34279 1 171 . 1 1 15 15 ILE CG2 C 13 17.453 0.30 . 1 . . . . A 15 ILE CG2 . 34279 1 172 . 1 1 15 15 ILE CD1 C 13 13.464 0.30 . 1 . . . . A 15 ILE CD1 . 34279 1 173 . 1 1 15 15 ILE N N 15 118.736 0.30 . 1 . . . . A 15 ILE N . 34279 1 174 . 1 1 16 16 VAL H H 1 8.099 0.03 . 1 . . . . A 16 VAL H . 34279 1 175 . 1 1 16 16 VAL HA H 1 3.653 0.03 . 1 . . . . A 16 VAL HA . 34279 1 176 . 1 1 16 16 VAL HB H 1 2.193 0.03 . 1 . . . . A 16 VAL HB . 34279 1 177 . 1 1 16 16 VAL HG11 H 1 0.955 0.03 . 1 . . . . A 16 VAL HG11 . 34279 1 178 . 1 1 16 16 VAL HG12 H 1 0.955 0.03 . 1 . . . . A 16 VAL HG12 . 34279 1 179 . 1 1 16 16 VAL HG13 H 1 0.955 0.03 . 1 . . . . A 16 VAL HG13 . 34279 1 180 . 1 1 16 16 VAL HG21 H 1 1.095 0.03 . 1 . . . . A 16 VAL HG21 . 34279 1 181 . 1 1 16 16 VAL HG22 H 1 1.095 0.03 . 1 . . . . A 16 VAL HG22 . 34279 1 182 . 1 1 16 16 VAL HG23 H 1 1.095 0.03 . 1 . . . . A 16 VAL HG23 . 34279 1 183 . 1 1 16 16 VAL CA C 13 66.934 0.30 . 1 . . . . A 16 VAL CA . 34279 1 184 . 1 1 16 16 VAL CB C 13 31.454 0.30 . 1 . . . . A 16 VAL CB . 34279 1 185 . 1 1 16 16 VAL CG1 C 13 21.305 0.30 . 1 . . . . A 16 VAL CG1 . 34279 1 186 . 1 1 16 16 VAL CG2 C 13 23.328 0.30 . 1 . . . . A 16 VAL CG2 . 34279 1 187 . 1 1 16 16 VAL N N 15 119.179 0.30 . 1 . . . . A 16 VAL N . 34279 1 188 . 1 1 17 17 SER H H 1 8.134 0.03 . 1 . . . . A 17 SER H . 34279 1 189 . 1 1 17 17 SER HA H 1 4.212 0.03 . 1 . . . . A 17 SER HA . 34279 1 190 . 1 1 17 17 SER HB2 H 1 3.924 0.03 . 1 . . . . A 17 SER HB2 . 34279 1 191 . 1 1 17 17 SER HB3 H 1 3.983 0.03 . 1 . . . . A 17 SER HB3 . 34279 1 192 . 1 1 17 17 SER CA C 13 61.878 0.30 . 1 . . . . A 17 SER CA . 34279 1 193 . 1 1 17 17 SER CB C 13 62.722 0.30 . 1 . . . . A 17 SER CB . 34279 1 194 . 1 1 17 17 SER N N 15 114.444 0.30 . 1 . . . . A 17 SER N . 34279 1 195 . 1 1 18 18 PHE H H 1 8.297 0.03 . 1 . . . . A 18 PHE H . 34279 1 196 . 1 1 18 18 PHE HA H 1 4.419 0.03 . 1 . . . . A 18 PHE HA . 34279 1 197 . 1 1 18 18 PHE HB2 H 1 3.216 0.03 . 1 . . . . A 18 PHE HB2 . 34279 1 198 . 1 1 18 18 PHE HB3 H 1 3.295 0.03 . 1 . . . . A 18 PHE HB3 . 34279 1 199 . 1 1 18 18 PHE HD1 H 1 7.247 0.03 . 1 . . . . A 18 PHE HD1 . 34279 1 200 . 1 1 18 18 PHE HD2 H 1 7.247 0.03 . 1 . . . . A 18 PHE HD2 . 34279 1 201 . 1 1 18 18 PHE HE1 H 1 7.246 0.03 . 1 . . . . A 18 PHE HE1 . 34279 1 202 . 1 1 18 18 PHE HE2 H 1 7.246 0.03 . 1 . . . . A 18 PHE HE2 . 34279 1 203 . 1 1 18 18 PHE HZ H 1 7.18 0.03 . 1 . . . . A 18 PHE HZ . 34279 1 204 . 1 1 18 18 PHE CB C 13 39.366 0.30 . 1 . . . . A 18 PHE CB . 34279 1 205 . 1 1 18 18 PHE CD1 C 13 131.773 0.30 . 1 . . . . A 18 PHE CD1 . 34279 1 206 . 1 1 18 18 PHE CE1 C 13 130.876 0.30 . 1 . . . . A 18 PHE CE1 . 34279 1 207 . 1 1 18 18 PHE CZ C 13 129.466 0.30 . 1 . . . . A 18 PHE CZ . 34279 1 208 . 1 1 18 18 PHE N N 15 121.489 0.30 . 1 . . . . A 18 PHE N . 34279 1 209 . 1 1 19 19 GLY H H 1 8.828 0.03 . 1 . . . . A 19 GLY H . 34279 1 210 . 1 1 19 19 GLY HA2 H 1 3.729 0.03 . 1 . . . . A 19 GLY HA2 . 34279 1 211 . 1 1 19 19 GLY HA3 H 1 3.729 0.03 . 1 . . . . A 19 GLY HA3 . 34279 1 212 . 1 1 19 19 GLY CA C 13 47.153 0.30 . 1 . . . . A 19 GLY CA . 34279 1 213 . 1 1 19 19 GLY N N 15 106.874 0.30 . 1 . . . . A 19 GLY N . 34279 1 214 . 1 1 20 20 GLU H H 1 8.616 0.03 . 1 . . . . A 20 GLU H . 34279 1 215 . 1 1 20 20 GLU HA H 1 4.029 0.03 . 1 . . . . A 20 GLU HA . 34279 1 216 . 1 1 20 20 GLU HB2 H 1 2.22 0.03 . 1 . . . . A 20 GLU HB2 . 34279 1 217 . 1 1 20 20 GLU HB3 H 1 2.111 0.03 . 1 . . . . A 20 GLU HB3 . 34279 1 218 . 1 1 20 20 GLU HG2 H 1 2.476 0.03 . 1 . . . . A 20 GLU HG2 . 34279 1 219 . 1 1 20 20 GLU HG3 H 1 2.657 0.03 . 1 . . . . A 20 GLU HG3 . 34279 1 220 . 1 1 20 20 GLU CA C 13 58.93 0.30 . 1 . . . . A 20 GLU CA . 34279 1 221 . 1 1 20 20 GLU CB C 13 27.764 0.30 . 1 . . . . A 20 GLU CB . 34279 1 222 . 1 1 20 20 GLU CG C 13 33.47 0.30 . 1 . . . . A 20 GLU CG . 34279 1 223 . 1 1 21 21 GLY H H 1 7.886 0.03 . 1 . . . . A 21 GLY H . 34279 1 224 . 1 1 21 21 GLY HA2 H 1 3.901 0.03 . 1 . . . . A 21 GLY HA2 . 34279 1 225 . 1 1 21 21 GLY HA3 H 1 3.81 0.03 . 1 . . . . A 21 GLY HA3 . 34279 1 226 . 1 1 21 21 GLY CA C 13 46.294 0.30 . 1 . . . . A 21 GLY CA . 34279 1 227 . 1 1 21 21 GLY N N 15 105.97 0.30 . 1 . . . . A 21 GLY N . 34279 1 228 . 1 1 22 22 PHE H H 1 7.857 0.03 . 1 . . . . A 22 PHE H . 34279 1 229 . 1 1 22 22 PHE HA H 1 4.332 0.03 . 1 . . . . A 22 PHE HA . 34279 1 230 . 1 1 22 22 PHE HB2 H 1 3.044 0.03 . 1 . . . . A 22 PHE HB2 . 34279 1 231 . 1 1 22 22 PHE HB3 H 1 2.883 0.03 . 1 . . . . A 22 PHE HB3 . 34279 1 232 . 1 1 22 22 PHE HD1 H 1 7.141 0.03 . 1 . . . . A 22 PHE HD1 . 34279 1 233 . 1 1 22 22 PHE HD2 H 1 7.141 0.03 . 1 . . . . A 22 PHE HD2 . 34279 1 234 . 1 1 22 22 PHE HE1 H 1 7.07 0.03 . 1 . . . . A 22 PHE HE1 . 34279 1 235 . 1 1 22 22 PHE HE2 H 1 7.07 0.03 . 1 . . . . A 22 PHE HE2 . 34279 1 236 . 1 1 22 22 PHE HZ H 1 7.071 0.03 . 1 . . . . A 22 PHE HZ . 34279 1 237 . 1 1 22 22 PHE CA C 13 60.083 0.30 . 1 . . . . A 22 PHE CA . 34279 1 238 . 1 1 22 22 PHE CB C 13 39.517 0.30 . 1 . . . . A 22 PHE CB . 34279 1 239 . 1 1 22 22 PHE CD1 C 13 131.71 0.30 . 1 . . . . A 22 PHE CD1 . 34279 1 240 . 1 1 22 22 PHE CE1 C 13 130.912 0.30 . 1 . . . . A 22 PHE CE1 . 34279 1 241 . 1 1 22 22 PHE CZ C 13 129.144 0.30 . 1 . . . . A 22 PHE CZ . 34279 1 242 . 1 1 22 22 PHE N N 15 120.309 0.30 . 1 . . . . A 22 PHE N . 34279 1 243 . 1 1 23 23 LEU H H 1 7.873 0.03 . 1 . . . . A 23 LEU H . 34279 1 244 . 1 1 23 23 LEU HA H 1 4.091 0.03 . 1 . . . . A 23 LEU HA . 34279 1 245 . 1 1 23 23 LEU HB2 H 1 1.772 0.03 . 1 . . . . A 23 LEU HB2 . 34279 1 246 . 1 1 23 23 LEU HB3 H 1 1.609 0.03 . 1 . . . . A 23 LEU HB3 . 34279 1 247 . 1 1 23 23 LEU HG H 1 1.781 0.03 . 1 . . . . A 23 LEU HG . 34279 1 248 . 1 1 23 23 LEU HD11 H 1 0.897 0.03 . 2 . . . . A 23 LEU HD11 . 34279 1 249 . 1 1 23 23 LEU HD12 H 1 0.897 0.03 . 2 . . . . A 23 LEU HD12 . 34279 1 250 . 1 1 23 23 LEU HD13 H 1 0.897 0.03 . 2 . . . . A 23 LEU HD13 . 34279 1 251 . 1 1 23 23 LEU HD21 H 1 0.849 0.03 . 2 . . . . A 23 LEU HD21 . 34279 1 252 . 1 1 23 23 LEU HD22 H 1 0.849 0.03 . 2 . . . . A 23 LEU HD22 . 34279 1 253 . 1 1 23 23 LEU HD23 H 1 0.849 0.03 . 2 . . . . A 23 LEU HD23 . 34279 1 254 . 1 1 23 23 LEU CA C 13 56.625 0.30 . 1 . . . . A 23 LEU CA . 34279 1 255 . 1 1 23 23 LEU CB C 13 41.853 0.30 . 1 . . . . A 23 LEU CB . 34279 1 256 . 1 1 23 23 LEU CG C 13 26.916 0.30 . 1 . . . . A 23 LEU CG . 34279 1 257 . 1 1 23 23 LEU CD1 C 13 25.299 0.30 . 2 . . . . A 23 LEU CD1 . 34279 1 258 . 1 1 23 23 LEU CD2 C 13 23.559 0.30 . 2 . . . . A 23 LEU CD2 . 34279 1 259 . 1 1 23 23 LEU N N 15 117.786 0.30 . 1 . . . . A 23 LEU N . 34279 1 260 . 1 1 24 24 ASN H H 1 7.848 0.03 . 1 . . . . A 24 ASN H . 34279 1 261 . 1 1 24 24 ASN HA H 1 4.532 0.03 . 1 . . . . A 24 ASN HA . 34279 1 262 . 1 1 24 24 ASN HB2 H 1 2.794 0.03 . 1 . . . . A 24 ASN HB2 . 34279 1 263 . 1 1 24 24 ASN HB3 H 1 2.794 0.03 . 1 . . . . A 24 ASN HB3 . 34279 1 264 . 1 1 24 24 ASN HD21 H 1 7.527 0.03 . 1 . . . . A 24 ASN HD21 . 34279 1 265 . 1 1 24 24 ASN HD22 H 1 6.811 0.03 . 1 . . . . A 24 ASN HD22 . 34279 1 266 . 1 1 24 24 ASN CB C 13 38.86 0.30 . 1 . . . . A 24 ASN CB . 34279 1 267 . 1 1 24 24 ASN N N 15 114.977 0.30 . 1 . . . . A 24 ASN N . 34279 1 268 . 1 1 24 24 ASN ND2 N 15 111.948 0.30 . 1 . . . . A 24 ASN ND2 . 34279 1 269 . 1 1 25 25 ALA H H 1 7.601 0.03 . 1 . . . . A 25 ALA H . 34279 1 270 . 1 1 25 25 ALA HA H 1 4.333 0.03 . 1 . . . . A 25 ALA HA . 34279 1 271 . 1 1 25 25 ALA HB1 H 1 1.326 0.03 . 1 . . . . A 25 ALA HB1 . 34279 1 272 . 1 1 25 25 ALA HB2 H 1 1.326 0.03 . 1 . . . . A 25 ALA HB2 . 34279 1 273 . 1 1 25 25 ALA HB3 H 1 1.326 0.03 . 1 . . . . A 25 ALA HB3 . 34279 1 274 . 1 1 25 25 ALA CA C 13 52.224 0.30 . 1 . . . . A 25 ALA CA . 34279 1 275 . 1 1 25 25 ALA CB C 13 19.464 0.30 . 1 . . . . A 25 ALA CB . 34279 1 276 . 1 1 25 25 ALA N N 15 120.256 0.30 . 1 . . . . A 25 ALA N . 34279 1 277 . 1 1 26 26 TRP H H 1 7.751 0.03 . 1 . . . . A 26 TRP H . 34279 1 278 . 1 1 26 26 TRP HA H 1 4.459 0.03 . 1 . . . . A 26 TRP HA . 34279 1 279 . 1 1 26 26 TRP HB2 H 1 3.247 0.03 . 1 . . . . A 26 TRP HB2 . 34279 1 280 . 1 1 26 26 TRP HB3 H 1 3.139 0.03 . 1 . . . . A 26 TRP HB3 . 34279 1 281 . 1 1 26 26 TRP HD1 H 1 7.216 0.03 . 1 . . . . A 26 TRP HD1 . 34279 1 282 . 1 1 26 26 TRP HE1 H 1 10.294 0.03 . 1 . . . . A 26 TRP HE1 . 34279 1 283 . 1 1 26 26 TRP HE3 H 1 7.506 0.03 . 1 . . . . A 26 TRP HE3 . 34279 1 284 . 1 1 26 26 TRP HZ2 H 1 7.434 0.03 . 1 . . . . A 26 TRP HZ2 . 34279 1 285 . 1 1 26 26 TRP HZ3 H 1 6.977 0.03 . 1 . . . . A 26 TRP HZ3 . 34279 1 286 . 1 1 26 26 TRP HH2 H 1 7.061 0.03 . 1 . . . . A 26 TRP HH2 . 34279 1 287 . 1 1 26 26 TRP CB C 13 29.318 0.30 . 1 . . . . A 26 TRP CB . 34279 1 288 . 1 1 26 26 TRP CD1 C 13 126.564 0.30 . 1 . . . . A 26 TRP CD1 . 34279 1 289 . 1 1 26 26 TRP CE3 C 13 120.55 0.30 . 1 . . . . A 26 TRP CE3 . 34279 1 290 . 1 1 26 26 TRP CZ2 C 13 114.102 0.30 . 1 . . . . A 26 TRP CZ2 . 34279 1 291 . 1 1 26 26 TRP CZ3 C 13 121.057 0.30 . 1 . . . . A 26 TRP CZ3 . 34279 1 292 . 1 1 26 26 TRP CH2 C 13 123.521 0.30 . 1 . . . . A 26 TRP CH2 . 34279 1 293 . 1 1 26 26 TRP N N 15 119.623 0.30 . 1 . . . . A 26 TRP N . 34279 1 294 . 1 1 26 26 TRP NE1 N 15 129.502 0.30 . 1 . . . . A 26 TRP NE1 . 34279 1 stop_ save_