data_31168 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31168 _Entry.Title ; NMR solution structure of Paws Derived Peptide-25 (PDP-25) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-16 _Entry.Accession_date 2024-04-16 _Entry.Last_release_date 2025-05-02 _Entry.Original_release_date 2025-05-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 F. Hajiaghaalipour F. . . . 31168 2 W. Wong W. . . . 31168 3 C. Payne C. D. . . 31168 4 M. Fisher M. F. . . 31168 5 R. Clark R. J. . . 31168 6 J. Mylne J. S. . . 31168 7 K. Rosengren K. J. . . 31168 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PDP . 31168 'PLANT PROTEIN' . 31168 'PawS-Derived Peptide' . 31168 'Plant peptide' . 31168 'cyclic peptide' . 31168 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31168 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 80 31168 '15N chemical shifts' 27 31168 '1H chemical shifts' 168 31168 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 . . 2025-05-07 . original BMRB . 31168 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9BF4 'BMRB Entry Tracking System' 31168 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31168 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Paws Derived Peptides with two difulfides adopt different structural folds. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Hajiaghaalipour F. . . . 31168 1 2 W. Wong W. . . . 31168 1 3 C. Payne C. D. . . 31168 1 4 M. Fischer M. F. . . 31168 1 5 R. Clark R. J. . . 31168 1 6 J. Mylne J. S. . . 31168 1 7 K. Rosengren K. J. . . 31168 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31168 _Assembly.ID 1 _Assembly.Name PDP-25 _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 unit_1 1 $entity_1 A A yes . . . . . . 31168 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 31168 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 31168 1 3 covalent single . 1 . 1 GLY 1 1 SG . 1 . 1 ASP 31 31 SG . . . . . . . . . . . . 31168 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31168 _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 ; GFCWGDLCVPYGTCSQLPPW LQDMCAAASFD ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 0 _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3382.841 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Peptide is head-to-tail backbone cyclic with a peptide bond between Asp31 and Gly1' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PDP-25 common 31168 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 31168 1 2 . PHE . 31168 1 3 . CYS . 31168 1 4 . TRP . 31168 1 5 . GLY . 31168 1 6 . ASP . 31168 1 7 . LEU . 31168 1 8 . CYS . 31168 1 9 . VAL . 31168 1 10 . PRO . 31168 1 11 . TYR . 31168 1 12 . GLY . 31168 1 13 . THR . 31168 1 14 . CYS . 31168 1 15 . SER . 31168 1 16 . GLN . 31168 1 17 . LEU . 31168 1 18 . PRO . 31168 1 19 . PRO . 31168 1 20 . TRP . 31168 1 21 . LEU . 31168 1 22 . GLN . 31168 1 23 . ASP . 31168 1 24 . MET . 31168 1 25 . CYS . 31168 1 26 . ALA . 31168 1 27 . ALA . 31168 1 28 . ALA . 31168 1 29 . SER . 31168 1 30 . PHE . 31168 1 31 . ASP . 31168 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 31168 1 . PHE 2 2 31168 1 . CYS 3 3 31168 1 . TRP 4 4 31168 1 . GLY 5 5 31168 1 . ASP 6 6 31168 1 . LEU 7 7 31168 1 . CYS 8 8 31168 1 . VAL 9 9 31168 1 . PRO 10 10 31168 1 . TYR 11 11 31168 1 . GLY 12 12 31168 1 . THR 13 13 31168 1 . CYS 14 14 31168 1 . SER 15 15 31168 1 . GLN 16 16 31168 1 . LEU 17 17 31168 1 . PRO 18 18 31168 1 . PRO 19 19 31168 1 . TRP 20 20 31168 1 . LEU 21 21 31168 1 . GLN 22 22 31168 1 . ASP 23 23 31168 1 . MET 24 24 31168 1 . CYS 25 25 31168 1 . ALA 26 26 31168 1 . ALA 27 27 31168 1 . ALA 28 28 31168 1 . SER 29 29 31168 1 . PHE 30 30 31168 1 . ASP 31 31 31168 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 31168 _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 . 1525732 organism . 'Zinnia haageana' 'Zinnia haageana' . . Eukaryota Viridiplantae Zinnia haageana . . . . . . . . . . . . . 31168 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 31168 _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' . . . . . . . . . . . . . . . . 31168 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31168 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL PDP-25, 40% H2O/10% D2O/50% CD3CN' _Sample.Aggregate_sample_number . _Sample.Solvent_system '40% H2O/10% D2O/50% CD3CN' _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 PDP-25 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 31168 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 31168 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 31168 1 pH 3.5 . pH 31168 1 pressure 1 . atm 31168 1 temperature 298 . K 31168 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31168 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31168 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31168 1 processing . 31168 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31168 _Software.ID 2 _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' . . 31168 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31168 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31168 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31168 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31168 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31168 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.21 _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' . . 31168 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31168 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31168 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 31168 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 700 . . . 31168 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 31168 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31168 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31168 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31168 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31168 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 31168 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 acetonitrile 'methyl protons' . . . . ppm 2.03 internal indirect 0.251449530 . . . . . 31168 1 H 1 acetonitrile 'methyl protons' . . . . ppm 2.03 internal direct 1 . . . . . 31168 1 N 15 acetonitrile 'methyl protons' . . . . ppm 2.03 internal indirect 0.101329118 . . . . . 31168 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 31168 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 NOESY' . . . 31168 1 2 '2D 1H-1H TOCSY' . . . 31168 1 3 '2D 1H-13C HSQC' . . . 31168 1 4 '2D 1H-15N HSQC' . . . 31168 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY H H 1 7.719 0.000 . . . . . . A 1 GLY H1 . 31168 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.672 0.000 . . . . . . A 1 GLY HA2 . 31168 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.058 0.000 . . . . . . A 1 GLY HA3 . 31168 1 4 . 1 . 1 1 1 GLY CA C 13 42.535 0.017 . . . . . . A 1 GLY CA . 31168 1 5 . 1 . 1 1 1 GLY N N 15 106.389 0.000 . . . . . . A 1 GLY N . 31168 1 6 . 1 . 1 2 2 PHE H H 1 8.058 0.000 . . . . . . A 2 PHE H . 31168 1 7 . 1 . 1 2 2 PHE HA H 1 4.688 0.000 . . . . . . A 2 PHE HA . 31168 1 8 . 1 . 1 2 2 PHE HB2 H 1 2.973 0.000 . 2 . . . . A 2 PHE HB2 . 31168 1 9 . 1 . 1 2 2 PHE HB3 H 1 2.973 0.000 . 2 . . . . A 2 PHE HB3 . 31168 1 10 . 1 . 1 2 2 PHE CA C 13 54.562 0.000 . . . . . . A 2 PHE CA . 31168 1 11 . 1 . 1 2 2 PHE CB C 13 37.978 0.000 . . . . . . A 2 PHE CB . 31168 1 12 . 1 . 1 2 2 PHE N N 15 118.506 0.000 . . . . . . A 2 PHE N . 31168 1 13 . 1 . 1 3 3 CYS H H 1 7.915 0.000 . . . . . . A 3 CYS H . 31168 1 14 . 1 . 1 3 3 CYS HA H 1 5.087 0.000 . . . . . . A 3 CYS HA . 31168 1 15 . 1 . 1 3 3 CYS HB2 H 1 2.891 0.000 . . . . . . A 3 CYS HB2 . 31168 1 16 . 1 . 1 3 3 CYS HB3 H 1 2.855 0.000 . . . . . . A 3 CYS HB3 . 31168 1 17 . 1 . 1 3 3 CYS CA C 13 52.828 0.000 . . . . . . A 3 CYS CA . 31168 1 18 . 1 . 1 3 3 CYS CB C 13 43.459 0.000 . . . . . . A 3 CYS CB . 31168 1 19 . 1 . 1 3 3 CYS N N 15 119.452 0.000 . . . . . . A 3 CYS N . 31168 1 20 . 1 . 1 4 4 TRP H H 1 8.409 0.000 . . . . . . A 4 TRP H . 31168 1 21 . 1 . 1 4 4 TRP HA H 1 4.637 0.000 . . . . . . A 4 TRP HA . 31168 1 22 . 1 . 1 4 4 TRP HB2 H 1 3.223 0.000 . . . . . . A 4 TRP HB2 . 31168 1 23 . 1 . 1 4 4 TRP HB3 H 1 3.056 0.000 . . . . . . A 4 TRP HB3 . 31168 1 24 . 1 . 1 4 4 TRP CA C 13 53.805 0.000 . . . . . . A 4 TRP CA . 31168 1 25 . 1 . 1 4 4 TRP CB C 13 27.643 0.000 . . . . . . A 4 TRP CB . 31168 1 26 . 1 . 1 4 4 TRP N N 15 123.800 0.000 . . . . . . A 4 TRP N . 31168 1 27 . 1 . 1 5 5 GLY H H 1 8.181 0.000 . . . . . . A 5 GLY H . 31168 1 28 . 1 . 1 5 5 GLY HA2 H 1 3.473 0.000 . . . . . . A 5 GLY HA2 . 31168 1 29 . 1 . 1 5 5 GLY HA3 H 1 3.761 0.000 . . . . . . A 5 GLY HA3 . 31168 1 30 . 1 . 1 5 5 GLY CA C 13 43.707 0.000 . . . . . . A 5 GLY CA . 31168 1 31 . 1 . 1 5 5 GLY N N 15 112.821 0.000 . . . . . . A 5 GLY N . 31168 1 32 . 1 . 1 6 6 ASP H H 1 8.138 0.000 . . . . . . A 6 ASP H . 31168 1 33 . 1 . 1 6 6 ASP HA H 1 4.510 0.000 . . . . . . A 6 ASP HA . 31168 1 34 . 1 . 1 6 6 ASP HB2 H 1 2.777 0.000 . . . . . . A 6 ASP HB2 . 31168 1 35 . 1 . 1 6 6 ASP HB3 H 1 2.728 0.000 . . . . . . A 6 ASP HB3 . 31168 1 36 . 1 . 1 6 6 ASP CA C 13 51.271 0.000 . . . . . . A 6 ASP CA . 31168 1 37 . 1 . 1 6 6 ASP CB C 13 36.733 0.005 . . . . . . A 6 ASP CB . 31168 1 38 . 1 . 1 6 6 ASP N N 15 119.350 0.000 . . . . . . A 6 ASP N . 31168 1 39 . 1 . 1 7 7 LEU H H 1 7.837 0.000 . . . . . . A 7 LEU H . 31168 1 40 . 1 . 1 7 7 LEU HA H 1 4.479 0.000 . . . . . . A 7 LEU HA . 31168 1 41 . 1 . 1 7 7 LEU HB2 H 1 1.792 0.000 . . . . . . A 7 LEU HB2 . 31168 1 42 . 1 . 1 7 7 LEU HB3 H 1 1.725 0.000 . . . . . . A 7 LEU HB3 . 31168 1 43 . 1 . 1 7 7 LEU HG H 1 1.617 0.000 . . . . . . A 7 LEU HG . 31168 1 44 . 1 . 1 7 7 LEU HD11 H 1 0.936 0.000 . . . . . . A 7 LEU HD11 . 31168 1 45 . 1 . 1 7 7 LEU HD12 H 1 0.936 0.000 . . . . . . A 7 LEU HD12 . 31168 1 46 . 1 . 1 7 7 LEU HD13 H 1 0.936 0.000 . . . . . . A 7 LEU HD13 . 31168 1 47 . 1 . 1 7 7 LEU HD21 H 1 0.888 0.000 . . . . . . A 7 LEU HD21 . 31168 1 48 . 1 . 1 7 7 LEU HD22 H 1 0.888 0.000 . . . . . . A 7 LEU HD22 . 31168 1 49 . 1 . 1 7 7 LEU HD23 H 1 0.888 0.000 . . . . . . A 7 LEU HD23 . 31168 1 50 . 1 . 1 7 7 LEU CA C 13 51.841 0.000 . . . . . . A 7 LEU CA . 31168 1 51 . 1 . 1 7 7 LEU CB C 13 39.986 0.012 . . . . . . A 7 LEU CB . 31168 1 52 . 1 . 1 7 7 LEU CG C 13 24.519 0.000 . . . . . . A 7 LEU CG . 31168 1 53 . 1 . 1 7 7 LEU CD1 C 13 22.175 0.000 . . . . . . A 7 LEU CD1 . 31168 1 54 . 1 . 1 7 7 LEU CD2 C 13 21.611 0.000 . . . . . . A 7 LEU CD2 . 31168 1 55 . 1 . 1 7 7 LEU N N 15 119.721 0.000 . . . . . . A 7 LEU N . 31168 1 56 . 1 . 1 8 8 CYS H H 1 7.996 0.000 . . . . . . A 8 CYS H . 31168 1 57 . 1 . 1 8 8 CYS HA H 1 5.128 0.000 . . . . . . A 8 CYS HA . 31168 1 58 . 1 . 1 8 8 CYS HB2 H 1 2.906 0.000 . . . . . . A 8 CYS HB2 . 31168 1 59 . 1 . 1 8 8 CYS HB3 H 1 2.840 0.000 . . . . . . A 8 CYS HB3 . 31168 1 60 . 1 . 1 8 8 CYS CA C 13 52.332 0.000 . . . . . . A 8 CYS CA . 31168 1 61 . 1 . 1 8 8 CYS CB C 13 42.247 0.000 . . . . . . A 8 CYS CB . 31168 1 62 . 1 . 1 8 8 CYS N N 15 120.028 0.000 . . . . . . A 8 CYS N . 31168 1 63 . 1 . 1 9 9 VAL H H 1 8.257 0.000 . . . . . . A 9 VAL H . 31168 1 64 . 1 . 1 9 9 VAL HA H 1 4.499 0.000 . . . . . . A 9 VAL HA . 31168 1 65 . 1 . 1 9 9 VAL HB H 1 2.097 0.000 . . . . . . A 9 VAL HB . 31168 1 66 . 1 . 1 9 9 VAL HG11 H 1 0.888 0.000 . . . . . . A 9 VAL HG11 . 31168 1 67 . 1 . 1 9 9 VAL HG12 H 1 0.888 0.000 . . . . . . A 9 VAL HG12 . 31168 1 68 . 1 . 1 9 9 VAL HG13 H 1 0.888 0.000 . . . . . . A 9 VAL HG13 . 31168 1 69 . 1 . 1 9 9 VAL HG21 H 1 0.878 0.000 . . . . . . A 9 VAL HG21 . 31168 1 70 . 1 . 1 9 9 VAL HG22 H 1 0.878 0.000 . . . . . . A 9 VAL HG22 . 31168 1 71 . 1 . 1 9 9 VAL HG23 H 1 0.878 0.000 . . . . . . A 9 VAL HG23 . 31168 1 72 . 1 . 1 9 9 VAL CA C 13 56.322 0.000 . . . . . . A 9 VAL CA . 31168 1 73 . 1 . 1 9 9 VAL CB C 13 30.321 0.000 . . . . . . A 9 VAL CB . 31168 1 74 . 1 . 1 9 9 VAL CG1 C 13 18.894 0.000 . . . . . . A 9 VAL CG1 . 31168 1 75 . 1 . 1 9 9 VAL CG2 C 13 17.558 0.000 . . . . . . A 9 VAL CG2 . 31168 1 76 . 1 . 1 9 9 VAL N N 15 119.644 0.000 . . . . . . A 9 VAL N . 31168 1 77 . 1 . 1 10 10 PRO HA H 1 4.405 0.000 . . . . . . A 10 PRO HA . 31168 1 78 . 1 . 1 10 10 PRO HB2 H 1 2.189 0.000 . . . . . . A 10 PRO HB2 . 31168 1 79 . 1 . 1 10 10 PRO HB3 H 1 1.816 0.000 . . . . . . A 10 PRO HB3 . 31168 1 80 . 1 . 1 10 10 PRO HG2 H 1 1.928 0.000 . 2 . . . . A 10 PRO HG2 . 31168 1 81 . 1 . 1 10 10 PRO HG3 H 1 1.928 0.000 . 2 . . . . A 10 PRO HG3 . 31168 1 82 . 1 . 1 10 10 PRO HD2 H 1 3.776 0.000 . . . . . . A 10 PRO HD2 . 31168 1 83 . 1 . 1 10 10 PRO HD3 H 1 3.603 0.000 . . . . . . A 10 PRO HD3 . 31168 1 84 . 1 . 1 10 10 PRO CA C 13 60.211 0.000 . . . . . . A 10 PRO CA . 31168 1 85 . 1 . 1 10 10 PRO CB C 13 29.348 0.004 . . . . . . A 10 PRO CB . 31168 1 86 . 1 . 1 10 10 PRO CG C 13 24.737 0.000 . . . . . . A 10 PRO CG . 31168 1 87 . 1 . 1 10 10 PRO CD C 13 48.072 0.000 . . . . . . A 10 PRO CD . 31168 1 88 . 1 . 1 11 11 TYR H H 1 8.007 0.000 . . . . . . A 11 TYR H . 31168 1 89 . 1 . 1 11 11 TYR HA H 1 4.289 0.000 . . . . . . A 11 TYR HA . 31168 1 90 . 1 . 1 11 11 TYR HB2 H 1 3.018 0.000 . . . . . . A 11 TYR HB2 . 31168 1 91 . 1 . 1 11 11 TYR HB3 H 1 2.906 0.000 . . . . . . A 11 TYR HB3 . 31168 1 92 . 1 . 1 11 11 TYR CA C 13 56.363 0.000 . . . . . . A 11 TYR CA . 31168 1 93 . 1 . 1 11 11 TYR CB C 13 35.932 0.000 . . . . . . A 11 TYR CB . 31168 1 94 . 1 . 1 11 11 TYR N N 15 119.682 0.000 . . . . . . A 11 TYR N . 31168 1 95 . 1 . 1 12 12 GLY H H 1 8.043 0.000 . . . . . . A 12 GLY H . 31168 1 96 . 1 . 1 12 12 GLY HA2 H 1 3.691 0.000 . . . . . . A 12 GLY HA2 . 31168 1 97 . 1 . 1 12 12 GLY HA3 H 1 3.931 0.000 . . . . . . A 12 GLY HA3 . 31168 1 98 . 1 . 1 12 12 GLY CA C 13 42.711 0.000 . . . . . . A 12 GLY CA . 31168 1 99 . 1 . 1 12 12 GLY N N 15 108.419 0.000 . . . . . . A 12 GLY N . 31168 1 100 . 1 . 1 13 13 THR H H 1 7.776 0.000 . . . . . . A 13 THR H . 31168 1 101 . 1 . 1 13 13 THR HA H 1 4.293 0.000 . . . . . . A 13 THR HA . 31168 1 102 . 1 . 1 13 13 THR HB H 1 4.181 0.000 . . . . . . A 13 THR HB . 31168 1 103 . 1 . 1 13 13 THR HG21 H 1 1.112 0.000 . . . . . . A 13 THR HG21 . 31168 1 104 . 1 . 1 13 13 THR HG22 H 1 1.112 0.000 . . . . . . A 13 THR HG22 . 31168 1 105 . 1 . 1 13 13 THR HG23 H 1 1.112 0.000 . . . . . . A 13 THR HG23 . 31168 1 106 . 1 . 1 13 13 THR CA C 13 60.073 0.000 . . . . . . A 13 THR CA . 31168 1 107 . 1 . 1 13 13 THR CB C 13 66.514 0.000 . . . . . . A 13 THR CB . 31168 1 108 . 1 . 1 13 13 THR CG2 C 13 18.905 0.000 . . . . . . A 13 THR CG2 . 31168 1 109 . 1 . 1 13 13 THR N N 15 112.808 0.000 . . . . . . A 13 THR N . 31168 1 110 . 1 . 1 14 14 CYS H H 1 8.153 0.000 . . . . . . A 14 CYS H . 31168 1 111 . 1 . 1 14 14 CYS HA H 1 4.319 0.000 . . . . . . A 14 CYS HA . 31168 1 112 . 1 . 1 14 14 CYS HB2 H 1 3.031 0.000 . . . . . . A 14 CYS HB2 . 31168 1 113 . 1 . 1 14 14 CYS HB3 H 1 2.887 0.000 . . . . . . A 14 CYS HB3 . 31168 1 114 . 1 . 1 14 14 CYS CA C 13 53.631 0.000 . . . . . . A 14 CYS CA . 31168 1 115 . 1 . 1 14 14 CYS CB C 13 35.087 0.000 . . . . . . A 14 CYS CB . 31168 1 116 . 1 . 1 14 14 CYS N N 15 118.520 0.000 . . . . . . A 14 CYS N . 31168 1 117 . 1 . 1 15 15 SER H H 1 7.823 0.000 . . . . . . A 15 SER H . 31168 1 118 . 1 . 1 15 15 SER HA H 1 3.995 0.000 . . . . . . A 15 SER HA . 31168 1 119 . 1 . 1 15 15 SER HB2 H 1 3.867 0.000 . . . . . . A 15 SER HB2 . 31168 1 120 . 1 . 1 15 15 SER HB3 H 1 3.790 0.000 . . . . . . A 15 SER HB3 . 31168 1 121 . 1 . 1 15 15 SER CA C 13 57.842 0.000 . . . . . . A 15 SER CA . 31168 1 122 . 1 . 1 15 15 SER CB C 13 60.181 0.012 . . . . . . A 15 SER CB . 31168 1 123 . 1 . 1 15 15 SER N N 15 112.478 0.000 . . . . . . A 15 SER N . 31168 1 124 . 1 . 1 16 16 GLN H H 1 7.635 0.000 . . . . . . A 16 GLN H . 31168 1 125 . 1 . 1 16 16 GLN HA H 1 4.233 0.000 . . . . . . A 16 GLN HA . 31168 1 126 . 1 . 1 16 16 GLN HB2 H 1 2.195 0.000 . . . . . . A 16 GLN HB2 . 31168 1 127 . 1 . 1 16 16 GLN HB3 H 1 1.968 0.000 . . . . . . A 16 GLN HB3 . 31168 1 128 . 1 . 1 16 16 GLN HG2 H 1 2.277 0.000 . 2 . . . . A 16 GLN HG2 . 31168 1 129 . 1 . 1 16 16 GLN HG3 H 1 2.277 0.000 . 2 . . . . A 16 GLN HG3 . 31168 1 130 . 1 . 1 16 16 GLN CA C 13 52.895 0.000 . . . . . . A 16 GLN CA . 31168 1 131 . 1 . 1 16 16 GLN CB C 13 26.481 0.000 . . . . . . A 16 GLN CB . 31168 1 132 . 1 . 1 16 16 GLN CG C 13 31.439 0.000 . . . . . . A 16 GLN CG . 31168 1 133 . 1 . 1 16 16 GLN N N 15 117.598 0.000 . . . . . . A 16 GLN N . 31168 1 134 . 1 . 1 17 17 LEU H H 1 7.172 0.000 . . . . . . A 17 LEU H . 31168 1 135 . 1 . 1 17 17 LEU HA H 1 4.411 0.000 . . . . . . A 17 LEU HA . 31168 1 136 . 1 . 1 17 17 LEU HB2 H 1 1.642 0.000 . . . . . . A 17 LEU HB2 . 31168 1 137 . 1 . 1 17 17 LEU HB3 H 1 1.200 0.000 . . . . . . A 17 LEU HB3 . 31168 1 138 . 1 . 1 17 17 LEU HG H 1 1.701 0.000 . . . . . . A 17 LEU HG . 31168 1 139 . 1 . 1 17 17 LEU HD11 H 1 0.845 0.000 . . . . . . A 17 LEU HD11 . 31168 1 140 . 1 . 1 17 17 LEU HD12 H 1 0.845 0.000 . . . . . . A 17 LEU HD12 . 31168 1 141 . 1 . 1 17 17 LEU HD13 H 1 0.845 0.000 . . . . . . A 17 LEU HD13 . 31168 1 142 . 1 . 1 17 17 LEU HD21 H 1 0.809 0.000 . . . . . . A 17 LEU HD21 . 31168 1 143 . 1 . 1 17 17 LEU HD22 H 1 0.809 0.000 . . . . . . A 17 LEU HD22 . 31168 1 144 . 1 . 1 17 17 LEU HD23 H 1 0.809 0.000 . . . . . . A 17 LEU HD23 . 31168 1 145 . 1 . 1 17 17 LEU CA C 13 49.962 0.000 . . . . . . A 17 LEU CA . 31168 1 146 . 1 . 1 17 17 LEU CB C 13 38.660 0.018 . . . . . . A 17 LEU CB . 31168 1 147 . 1 . 1 17 17 LEU CG C 13 24.422 0.000 . . . . . . A 17 LEU CG . 31168 1 148 . 1 . 1 17 17 LEU CD1 C 13 24.241 0.000 . . . . . . A 17 LEU CD1 . 31168 1 149 . 1 . 1 17 17 LEU CD2 C 13 19.909 0.000 . . . . . . A 17 LEU CD2 . 31168 1 150 . 1 . 1 17 17 LEU N N 15 118.506 0.000 . . . . . . A 17 LEU N . 31168 1 151 . 1 . 1 18 18 PRO HA H 1 4.407 0.000 . . . . . . A 18 PRO HA . 31168 1 152 . 1 . 1 18 18 PRO HB2 H 1 1.706 0.000 . . . . . . A 18 PRO HB2 . 31168 1 153 . 1 . 1 18 18 PRO HB3 H 1 0.419 0.000 . . . . . . A 18 PRO HB3 . 31168 1 154 . 1 . 1 18 18 PRO HG2 H 1 1.848 0.000 . . . . . . A 18 PRO HG2 . 31168 1 155 . 1 . 1 18 18 PRO HG3 H 1 1.444 0.000 . . . . . . A 18 PRO HG3 . 31168 1 156 . 1 . 1 18 18 PRO HD2 H 1 3.667 0.000 . . . . . . A 18 PRO HD2 . 31168 1 157 . 1 . 1 18 18 PRO HD3 H 1 3.196 0.000 . . . . . . A 18 PRO HD3 . 31168 1 158 . 1 . 1 18 18 PRO CA C 13 58.441 0.000 . . . . . . A 18 PRO CA . 31168 1 159 . 1 . 1 18 18 PRO CB C 13 27.480 0.012 . . . . . . A 18 PRO CB . 31168 1 160 . 1 . 1 18 18 PRO CG C 13 24.982 0.000 . . . . . . A 18 PRO CG . 31168 1 161 . 1 . 1 18 18 PRO CD C 13 47.185 0.000 . . . . . . A 18 PRO CD . 31168 1 162 . 1 . 1 19 19 PRO HA H 1 3.997 0.000 . . . . . . A 19 PRO HA . 31168 1 163 . 1 . 1 19 19 PRO HB2 H 1 2.389 0.000 . . . . . . A 19 PRO HB2 . 31168 1 164 . 1 . 1 19 19 PRO HB3 H 1 2.052 0.000 . . . . . . A 19 PRO HB3 . 31168 1 165 . 1 . 1 19 19 PRO HG2 H 1 2.184 0.000 . . . . . . A 19 PRO HG2 . 31168 1 166 . 1 . 1 19 19 PRO HG3 H 1 2.053 0.000 . . . . . . A 19 PRO HG3 . 31168 1 167 . 1 . 1 19 19 PRO HD2 H 1 3.738 0.000 . . . . . . A 19 PRO HD2 . 31168 1 168 . 1 . 1 19 19 PRO HD3 H 1 3.429 0.000 . . . . . . A 19 PRO HD3 . 31168 1 169 . 1 . 1 19 19 PRO CA C 13 63.257 0.000 . . . . . . A 19 PRO CA . 31168 1 170 . 1 . 1 19 19 PRO CB C 13 29.453 0.000 . . . . . . A 19 PRO CB . 31168 1 171 . 1 . 1 19 19 PRO CG C 13 24.958 0.000 . . . . . . A 19 PRO CG . 31168 1 172 . 1 . 1 19 19 PRO CD C 13 47.674 0.000 . . . . . . A 19 PRO CD . 31168 1 173 . 1 . 1 20 20 TRP H H 1 6.978 0.000 . . . . . . A 20 TRP H . 31168 1 174 . 1 . 1 20 20 TRP HA H 1 4.586 0.000 . . . . . . A 20 TRP HA . 31168 1 175 . 1 . 1 20 20 TRP HB2 H 1 3.527 0.000 . . . . . . A 20 TRP HB2 . 31168 1 176 . 1 . 1 20 20 TRP HB3 H 1 3.279 0.000 . . . . . . A 20 TRP HB3 . 31168 1 177 . 1 . 1 20 20 TRP CA C 13 55.799 0.000 . . . . . . A 20 TRP CA . 31168 1 178 . 1 . 1 20 20 TRP CB C 13 24.444 0.000 . . . . . . A 20 TRP CB . 31168 1 179 . 1 . 1 20 20 TRP N N 15 111.710 0.000 . . . . . . A 20 TRP N . 31168 1 180 . 1 . 1 21 21 LEU H H 1 7.243 0.000 . . . . . . A 21 LEU H . 31168 1 181 . 1 . 1 21 21 LEU HA H 1 4.516 0.000 . . . . . . A 21 LEU HA . 31168 1 182 . 1 . 1 21 21 LEU HB2 H 1 1.463 0.000 . . . . . . A 21 LEU HB2 . 31168 1 183 . 1 . 1 21 21 LEU HB3 H 1 1.128 0.000 . . . . . . A 21 LEU HB3 . 31168 1 184 . 1 . 1 21 21 LEU HG H 1 0.914 0.000 . . . . . . A 21 LEU HG . 31168 1 185 . 1 . 1 21 21 LEU HD11 H 1 0.720 0.000 . . . . . . A 21 LEU HD11 . 31168 1 186 . 1 . 1 21 21 LEU HD12 H 1 0.720 0.000 . . . . . . A 21 LEU HD12 . 31168 1 187 . 1 . 1 21 21 LEU HD13 H 1 0.720 0.000 . . . . . . A 21 LEU HD13 . 31168 1 188 . 1 . 1 21 21 LEU HD21 H 1 0.694 0.000 . . . . . . A 21 LEU HD21 . 31168 1 189 . 1 . 1 21 21 LEU HD22 H 1 0.694 0.000 . . . . . . A 21 LEU HD22 . 31168 1 190 . 1 . 1 21 21 LEU HD23 H 1 0.694 0.000 . . . . . . A 21 LEU HD23 . 31168 1 191 . 1 . 1 21 21 LEU CA C 13 51.803 0.000 . . . . . . A 21 LEU CA . 31168 1 192 . 1 . 1 21 21 LEU CB C 13 41.660 0.000 . . . . . . A 21 LEU CB . 31168 1 193 . 1 . 1 21 21 LEU CG C 13 23.885 0.000 . . . . . . A 21 LEU CG . 31168 1 194 . 1 . 1 21 21 LEU CD1 C 13 20.518 0.000 . . . . . . A 21 LEU CD1 . 31168 1 195 . 1 . 1 21 21 LEU CD2 C 13 22.590 0.000 . . . . . . A 21 LEU CD2 . 31168 1 196 . 1 . 1 21 21 LEU N N 15 118.698 0.000 . . . . . . A 21 LEU N . 31168 1 197 . 1 . 1 22 22 GLN H H 1 7.411 0.000 . . . . . . A 22 GLN H . 31168 1 198 . 1 . 1 22 22 GLN HA H 1 3.609 0.000 . . . . . . A 22 GLN HA . 31168 1 199 . 1 . 1 22 22 GLN HB2 H 1 1.976 0.000 . . . . . . A 22 GLN HB2 . 31168 1 200 . 1 . 1 22 22 GLN HB3 H 1 1.881 0.000 . . . . . . A 22 GLN HB3 . 31168 1 201 . 1 . 1 22 22 GLN HG2 H 1 2.425 0.000 . 2 . . . . A 22 GLN HG2 . 31168 1 202 . 1 . 1 22 22 GLN HG3 H 1 2.425 0.000 . 2 . . . . A 22 GLN HG3 . 31168 1 203 . 1 . 1 22 22 GLN CA C 13 57.625 0.000 . . . . . . A 22 GLN CA . 31168 1 204 . 1 . 1 22 22 GLN CB C 13 25.256 0.018 . . . . . . A 22 GLN CB . 31168 1 205 . 1 . 1 22 22 GLN CG C 13 31.768 0.000 . . . . . . A 22 GLN CG . 31168 1 206 . 1 . 1 22 22 GLN N N 15 118.890 0.000 . . . . . . A 22 GLN N . 31168 1 207 . 1 . 1 23 23 ASP H H 1 8.500 0.000 . . . . . . A 23 ASP H . 31168 1 208 . 1 . 1 23 23 ASP HB2 H 1 2.697 0.000 . . . . . . A 23 ASP HB2 . 31168 1 209 . 1 . 1 23 23 ASP HB3 H 1 2.659 0.000 . . . . . . A 23 ASP HB3 . 31168 1 210 . 1 . 1 23 23 ASP CB C 13 35.932 0.000 . . . . . . A 23 ASP CB . 31168 1 211 . 1 . 1 23 23 ASP N N 15 117.354 0.000 . . . . . . A 23 ASP N . 31168 1 212 . 1 . 1 24 24 MET H H 1 7.822 0.000 . . . . . . A 24 MET H . 31168 1 213 . 1 . 1 24 24 MET HA H 1 4.119 0.000 . . . . . . A 24 MET HA . 31168 1 214 . 1 . 1 24 24 MET HB2 H 1 1.980 0.000 . 2 . . . . A 24 MET HB2 . 31168 1 215 . 1 . 1 24 24 MET HB3 H 1 1.980 0.000 . 2 . . . . A 24 MET HB3 . 31168 1 216 . 1 . 1 24 24 MET HG2 H 1 2.589 0.000 . . . . . . A 24 MET HG2 . 31168 1 217 . 1 . 1 24 24 MET HG3 H 1 2.485 0.000 . . . . . . A 24 MET HG3 . 31168 1 218 . 1 . 1 24 24 MET HE1 H 1 2.085 0.000 . . . . . . A 24 MET HE1 . 31168 1 219 . 1 . 1 24 24 MET HE2 H 1 2.085 0.000 . . . . . . A 24 MET HE2 . 31168 1 220 . 1 . 1 24 24 MET HE3 H 1 2.085 0.000 . . . . . . A 24 MET HE3 . 31168 1 221 . 1 . 1 24 24 MET CA C 13 55.220 0.000 . . . . . . A 24 MET CA . 31168 1 222 . 1 . 1 24 24 MET CB C 13 29.906 0.000 . . . . . . A 24 MET CB . 31168 1 223 . 1 . 1 24 24 MET CG C 13 29.478 0.000 . . . . . . A 24 MET CG . 31168 1 224 . 1 . 1 24 24 MET CE C 13 14.466 0.000 . . . . . . A 24 MET CE . 31168 1 225 . 1 . 1 24 24 MET N N 15 119.119 0.000 . . . . . . A 24 MET N . 31168 1 226 . 1 . 1 25 25 CYS H H 1 7.668 0.000 . . . . . . A 25 CYS H . 31168 1 227 . 1 . 1 25 25 CYS HA H 1 3.887 0.000 . . . . . . A 25 CYS HA . 31168 1 228 . 1 . 1 25 25 CYS HB2 H 1 3.075 0.000 . . . . . . A 25 CYS HB2 . 31168 1 229 . 1 . 1 25 25 CYS HB3 H 1 2.638 0.000 . . . . . . A 25 CYS HB3 . 31168 1 230 . 1 . 1 25 25 CYS CA C 13 56.130 0.000 . . . . . . A 25 CYS CA . 31168 1 231 . 1 . 1 25 25 CYS CB C 13 35.525 0.000 . . . . . . A 25 CYS CB . 31168 1 232 . 1 . 1 25 25 CYS N N 15 118.041 0.000 . . . . . . A 25 CYS N . 31168 1 233 . 1 . 1 26 26 ALA H H 1 8.347 0.000 . . . . . . A 26 ALA H . 31168 1 234 . 1 . 1 26 26 ALA HA H 1 4.008 0.000 . . . . . . A 26 ALA HA . 31168 1 235 . 1 . 1 26 26 ALA HB1 H 1 1.425 0.000 . . . . . . A 26 ALA HB1 . 31168 1 236 . 1 . 1 26 26 ALA HB2 H 1 1.425 0.000 . . . . . . A 26 ALA HB2 . 31168 1 237 . 1 . 1 26 26 ALA HB3 H 1 1.425 0.000 . . . . . . A 26 ALA HB3 . 31168 1 238 . 1 . 1 26 26 ALA CA C 13 51.776 0.000 . . . . . . A 26 ALA CA . 31168 1 239 . 1 . 1 26 26 ALA CB C 13 15.718 0.000 . . . . . . A 26 ALA CB . 31168 1 240 . 1 . 1 26 26 ALA N N 15 123.773 0.000 . . . . . . A 26 ALA N . 31168 1 241 . 1 . 1 27 27 ALA HA H 1 4.199 0.000 . . . . . . A 27 ALA HA . 31168 1 242 . 1 . 1 27 27 ALA HB1 H 1 1.438 0.000 . . . . . . A 27 ALA HB1 . 31168 1 243 . 1 . 1 27 27 ALA HB2 H 1 1.438 0.000 . . . . . . A 27 ALA HB2 . 31168 1 244 . 1 . 1 27 27 ALA HB3 H 1 1.438 0.000 . . . . . . A 27 ALA HB3 . 31168 1 245 . 1 . 1 27 27 ALA CA C 13 50.764 0.000 . . . . . . A 27 ALA CA . 31168 1 246 . 1 . 1 27 27 ALA CB C 13 16.023 0.000 . . . . . . A 27 ALA CB . 31168 1 247 . 1 . 1 28 28 ALA H H 1 7.745 0.000 . . . . . . A 28 ALA H . 31168 1 248 . 1 . 1 28 28 ALA HA H 1 4.272 0.000 . . . . . . A 28 ALA HA . 31168 1 249 . 1 . 1 28 28 ALA HB1 H 1 1.454 0.000 . . . . . . A 28 ALA HB1 . 31168 1 250 . 1 . 1 28 28 ALA HB2 H 1 1.454 0.000 . . . . . . A 28 ALA HB2 . 31168 1 251 . 1 . 1 28 28 ALA HB3 H 1 1.454 0.000 . . . . . . A 28 ALA HB3 . 31168 1 252 . 1 . 1 28 28 ALA CA C 13 50.260 0.000 . . . . . . A 28 ALA CA . 31168 1 253 . 1 . 1 28 28 ALA CB C 13 16.470 0.000 . . . . . . A 28 ALA CB . 31168 1 254 . 1 . 1 28 28 ALA N N 15 119.313 0.000 . . . . . . A 28 ALA N . 31168 1 255 . 1 . 1 29 29 SER H H 1 7.821 0.000 . . . . . . A 29 SER H . 31168 1 256 . 1 . 1 29 29 SER HA H 1 4.312 0.000 . . . . . . A 29 SER HA . 31168 1 257 . 1 . 1 29 29 SER HB2 H 1 3.839 0.000 . 2 . . . . A 29 SER HB2 . 31168 1 258 . 1 . 1 29 29 SER HB3 H 1 3.839 0.000 . 2 . . . . A 29 SER HB3 . 31168 1 259 . 1 . 1 29 29 SER CA C 13 56.169 0.000 . . . . . . A 29 SER CA . 31168 1 260 . 1 . 1 29 29 SER CB C 13 60.960 0.000 . . . . . . A 29 SER CB . 31168 1 261 . 1 . 1 29 29 SER N N 15 112.314 0.000 . . . . . . A 29 SER N . 31168 1 262 . 1 . 1 30 30 PHE H H 1 7.930 0.000 . . . . . . A 30 PHE H . 31168 1 263 . 1 . 1 30 30 PHE HA H 1 4.391 0.000 . . . . . . A 30 PHE HA . 31168 1 264 . 1 . 1 30 30 PHE HB2 H 1 3.153 0.000 . . . . . . A 30 PHE HB2 . 31168 1 265 . 1 . 1 30 30 PHE HB3 H 1 3.037 0.000 . . . . . . A 30 PHE HB3 . 31168 1 266 . 1 . 1 30 30 PHE CA C 13 56.218 0.000 . . . . . . A 30 PHE CA . 31168 1 267 . 1 . 1 30 30 PHE CB C 13 36.391 0.000 . . . . . . A 30 PHE CB . 31168 1 268 . 1 . 1 30 30 PHE N N 15 119.836 0.000 . . . . . . A 30 PHE N . 31168 1 269 . 1 . 1 31 31 ASP H H 1 8.056 0.000 . . . . . . A 31 ASP H . 31168 1 270 . 1 . 1 31 31 ASP HA H 1 4.568 0.000 . . . . . . A 31 ASP HA . 31168 1 271 . 1 . 1 31 31 ASP HB2 H 1 2.795 0.000 . . . . . . A 31 ASP HB2 . 31168 1 272 . 1 . 1 31 31 ASP HB3 H 1 2.705 0.000 . . . . . . A 31 ASP HB3 . 31168 1 273 . 1 . 1 31 31 ASP CA C 13 51.072 0.000 . . . . . . A 31 ASP CA . 31168 1 274 . 1 . 1 31 31 ASP CB C 13 36.716 0.000 . . . . . . A 31 ASP CB . 31168 1 275 . 1 . 1 31 31 ASP N N 15 116.942 0.000 . . . . . . A 31 ASP N . 31168 1 stop_ save_