data_30783 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30783 _Entry.Title ; NMR Solution Structure of plant defensin AtD90 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-03 _Entry.Accession_date 2020-08-03 _Entry.Last_release_date 2020-08-19 _Entry.Original_release_date 2020-08-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 P. Harvey P. J. . . 30783 2 D. Craik D. J. . . 30783 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL PROTEIN' . 30783 'plant defensin' . 30783 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30783 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 30783 '15N chemical shifts' 39 30783 '1H chemical shifts' 316 30783 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 . . 2020-09-07 . original BMRB . 30783 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7JN6 'BMRB Entry Tracking System' 30783 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30783 _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 ; Histidine-rich defensins from the Solanaceae and Brasicaceae are antifungal and metal binding proteins ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _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 M. Bleackley M. R. . . 30783 1 2 S. Vasa S. . . . 30783 1 3 P. Harvey P. J. . . 30783 1 4 T. Shafee T. M.A. . . 30783 1 5 B. Kerenga B. K. . . 30783 1 6 T. 'Soares Da Costa' T. P. . . 30783 1 7 D. Craik D. J. . . 30783 1 8 R. Lowe R. G.T. . . 30783 1 9 M. Anderson M. A. . . 30783 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30783 _Assembly.ID 1 _Assembly.Name 'Defensin-like protein 204' _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 . . . . . . 30783 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 32 32 SG . . . . . . . . . . . . 30783 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 30783 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 30783 1 4 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . . . 30783 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30783 _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 ; AHCDHFLGEAPVYPCKEKAC KSVCKEHYHHACKGECEYHG REVHCHCYGDYH ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6061.849 _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 . ALA . 30783 1 2 . HIS . 30783 1 3 . CYS . 30783 1 4 . ASP . 30783 1 5 . HIS . 30783 1 6 . PHE . 30783 1 7 . LEU . 30783 1 8 . GLY . 30783 1 9 . GLU . 30783 1 10 . ALA . 30783 1 11 . PRO . 30783 1 12 . VAL . 30783 1 13 . TYR . 30783 1 14 . PRO . 30783 1 15 . CYS . 30783 1 16 . LYS . 30783 1 17 . GLU . 30783 1 18 . LYS . 30783 1 19 . ALA . 30783 1 20 . CYS . 30783 1 21 . LYS . 30783 1 22 . SER . 30783 1 23 . VAL . 30783 1 24 . CYS . 30783 1 25 . LYS . 30783 1 26 . GLU . 30783 1 27 . HIS . 30783 1 28 . TYR . 30783 1 29 . HIS . 30783 1 30 . HIS . 30783 1 31 . ALA . 30783 1 32 . CYS . 30783 1 33 . LYS . 30783 1 34 . GLY . 30783 1 35 . GLU . 30783 1 36 . CYS . 30783 1 37 . GLU . 30783 1 38 . TYR . 30783 1 39 . HIS . 30783 1 40 . GLY . 30783 1 41 . ARG . 30783 1 42 . GLU . 30783 1 43 . VAL . 30783 1 44 . HIS . 30783 1 45 . CYS . 30783 1 46 . HIS . 30783 1 47 . CYS . 30783 1 48 . TYR . 30783 1 49 . GLY . 30783 1 50 . ASP . 30783 1 51 . TYR . 30783 1 52 . HIS . 30783 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 . ALA 1 1 30783 1 . HIS 2 2 30783 1 . CYS 3 3 30783 1 . ASP 4 4 30783 1 . HIS 5 5 30783 1 . PHE 6 6 30783 1 . LEU 7 7 30783 1 . GLY 8 8 30783 1 . GLU 9 9 30783 1 . ALA 10 10 30783 1 . PRO 11 11 30783 1 . VAL 12 12 30783 1 . TYR 13 13 30783 1 . PRO 14 14 30783 1 . CYS 15 15 30783 1 . LYS 16 16 30783 1 . GLU 17 17 30783 1 . LYS 18 18 30783 1 . ALA 19 19 30783 1 . CYS 20 20 30783 1 . LYS 21 21 30783 1 . SER 22 22 30783 1 . VAL 23 23 30783 1 . CYS 24 24 30783 1 . LYS 25 25 30783 1 . GLU 26 26 30783 1 . HIS 27 27 30783 1 . TYR 28 28 30783 1 . HIS 29 29 30783 1 . HIS 30 30 30783 1 . ALA 31 31 30783 1 . CYS 32 32 30783 1 . LYS 33 33 30783 1 . GLY 34 34 30783 1 . GLU 35 35 30783 1 . CYS 36 36 30783 1 . GLU 37 37 30783 1 . TYR 38 38 30783 1 . HIS 39 39 30783 1 . GLY 40 40 30783 1 . ARG 41 41 30783 1 . GLU 42 42 30783 1 . VAL 43 43 30783 1 . HIS 44 44 30783 1 . CYS 45 45 30783 1 . HIS 46 46 30783 1 . CYS 47 47 30783 1 . TYR 48 48 30783 1 . GLY 49 49 30783 1 . ASP 50 50 30783 1 . TYR 51 51 30783 1 . HIS 52 52 30783 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 30783 _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 . 3702 organism . 'Arabidopsis thaliana' 'Mouse-ear cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . 'At3g05727, F18C1' . 30783 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 30783 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Komagataella pastoris' . . 4922 Komagataella pastoris . . . . . . . . . . 30783 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30783 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL peptide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 peptide 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30783 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30783 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL peptide, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 peptide 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30783 2 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 30783 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.0 . pH 30783 1 pressure 1 . atm 30783 1 temperature 298 . K 30783 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30783 _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' . . 30783 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30783 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30783 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30783 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30783 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30783 _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' . . 30783 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30783 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30783 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30783 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30783 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 30783 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 30783 _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' . 600 . . . 30783 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 30783 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30783 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30783 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30783 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30783 1 5 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30783 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 30783 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 30783 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30783 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 30783 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 30783 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30783 1 2 '2D 1H-1H NOESY' . . . 30783 1 3 '2D 1H-15N HSQC' . . . 30783 1 4 '2D 1H-13C HSQC aliphatic' . . . 30783 1 5 '2D 1H-1H ECOSY' . . . 30783 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 ALA HA H 1 4.066 0.001 . 1 . . . . A 1 ALA HA . 30783 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.495 0.002 . . . . . . A 1 ALA HB1 . 30783 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.495 0.002 . . . . . . A 1 ALA HB2 . 30783 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.495 0.002 . . . . . . A 1 ALA HB3 . 30783 1 5 . 1 . 1 1 1 ALA CA C 13 51.589 0.000 . 1 . . . . A 1 ALA CA . 30783 1 6 . 1 . 1 1 1 ALA CB C 13 19.224 0.000 . 1 . . . . A 1 ALA CB . 30783 1 7 . 1 . 1 2 2 HIS H H 1 8.884 0.000 . 1 . . . . A 2 HIS H . 30783 1 8 . 1 . 1 2 2 HIS HA H 1 4.702 0.004 . 1 . . . . A 2 HIS HA . 30783 1 9 . 1 . 1 2 2 HIS HB2 H 1 3.184 0.002 . 2 . . . . A 2 HIS HB2 . 30783 1 10 . 1 . 1 2 2 HIS HB3 H 1 3.250 0.005 . 2 . . . . A 2 HIS HB3 . 30783 1 11 . 1 . 1 2 2 HIS HD2 H 1 7.325 0.002 . 1 . . . . A 2 HIS HD2 . 30783 1 12 . 1 . 1 2 2 HIS HE1 H 1 8.620 0.000 . 1 . . . . A 2 HIS HE1 . 30783 1 13 . 1 . 1 2 2 HIS CA C 13 55.568 0.000 . 1 . . . . A 2 HIS CA . 30783 1 14 . 1 . 1 2 2 HIS CB C 13 29.192 0.009 . 1 . . . . A 2 HIS CB . 30783 1 15 . 1 . 1 2 2 HIS N N 15 117.225 0.000 . 1 . . . . A 2 HIS N . 30783 1 16 . 1 . 1 3 3 CYS H H 1 9.004 0.001 . 1 . . . . A 3 CYS H . 30783 1 17 . 1 . 1 3 3 CYS HA H 1 4.384 0.001 . 1 . . . . A 3 CYS HA . 30783 1 18 . 1 . 1 3 3 CYS HB2 H 1 2.790 0.008 . 2 . . . . A 3 CYS HB2 . 30783 1 19 . 1 . 1 3 3 CYS HB3 H 1 3.381 0.002 . 2 . . . . A 3 CYS HB3 . 30783 1 20 . 1 . 1 3 3 CYS CA C 13 56.588 0.000 . 1 . . . . A 3 CYS CA . 30783 1 21 . 1 . 1 3 3 CYS CB C 13 41.994 0.007 . 1 . . . . A 3 CYS CB . 30783 1 22 . 1 . 1 3 3 CYS N N 15 122.965 0.000 . 1 . . . . A 3 CYS N . 30783 1 23 . 1 . 1 4 4 ASP H H 1 8.058 0.002 . 1 . . . . A 4 ASP H . 30783 1 24 . 1 . 1 4 4 ASP HA H 1 4.733 0.003 . 1 . . . . A 4 ASP HA . 30783 1 25 . 1 . 1 4 4 ASP HB2 H 1 2.545 0.008 . 2 . . . . A 4 ASP HB2 . 30783 1 26 . 1 . 1 4 4 ASP HB3 H 1 2.808 0.010 . 2 . . . . A 4 ASP HB3 . 30783 1 27 . 1 . 1 4 4 ASP CA C 13 52.813 0.000 . 1 . . . . A 4 ASP CA . 30783 1 28 . 1 . 1 4 4 ASP CB C 13 40.517 0.052 . 1 . . . . A 4 ASP CB . 30783 1 29 . 1 . 1 4 4 ASP N N 15 116.990 0.000 . 1 . . . . A 4 ASP N . 30783 1 30 . 1 . 1 5 5 HIS H H 1 9.070 0.001 . 1 . . . . A 5 HIS H . 30783 1 31 . 1 . 1 5 5 HIS HA H 1 4.978 0.003 . 1 . . . . A 5 HIS HA . 30783 1 32 . 1 . 1 5 5 HIS HB2 H 1 2.707 0.016 . 2 . . . . A 5 HIS HB2 . 30783 1 33 . 1 . 1 5 5 HIS HB3 H 1 3.090 0.003 . 2 . . . . A 5 HIS HB3 . 30783 1 34 . 1 . 1 5 5 HIS HD2 H 1 7.097 0.001 . 1 . . . . A 5 HIS HD2 . 30783 1 35 . 1 . 1 5 5 HIS HE1 H 1 8.603 0.000 . 1 . . . . A 5 HIS HE1 . 30783 1 36 . 1 . 1 5 5 HIS CB C 13 28.250 0.000 . 1 . . . . A 5 HIS CB . 30783 1 37 . 1 . 1 5 5 HIS N N 15 119.754 0.000 . 1 . . . . A 5 HIS N . 30783 1 38 . 1 . 1 6 6 PHE H H 1 9.363 0.002 . 1 . . . . A 6 PHE H . 30783 1 39 . 1 . 1 6 6 PHE HA H 1 3.973 0.001 . 1 . . . . A 6 PHE HA . 30783 1 40 . 1 . 1 6 6 PHE HB2 H 1 2.791 0.003 . 2 . . . . A 6 PHE HB2 . 30783 1 41 . 1 . 1 6 6 PHE HB3 H 1 3.108 0.002 . 2 . . . . A 6 PHE HB3 . 30783 1 42 . 1 . 1 6 6 PHE HD1 H 1 6.829 0.002 . 3 . . . . A 6 PHE HD1 . 30783 1 43 . 1 . 1 6 6 PHE HD2 H 1 6.829 0.002 . 3 . . . . A 6 PHE HD2 . 30783 1 44 . 1 . 1 6 6 PHE HE1 H 1 6.751 0.000 . 3 . . . . A 6 PHE HE1 . 30783 1 45 . 1 . 1 6 6 PHE HE2 H 1 6.751 0.000 . 3 . . . . A 6 PHE HE2 . 30783 1 46 . 1 . 1 6 6 PHE CA C 13 58.614 0.000 . 1 . . . . A 6 PHE CA . 30783 1 47 . 1 . 1 6 6 PHE CB C 13 38.557 0.017 . 1 . . . . A 6 PHE CB . 30783 1 48 . 1 . 1 6 6 PHE N N 15 130.346 0.000 . 1 . . . . A 6 PHE N . 30783 1 49 . 1 . 1 7 7 LEU H H 1 8.247 0.001 . 1 . . . . A 7 LEU H . 30783 1 50 . 1 . 1 7 7 LEU HA H 1 3.846 0.002 . 1 . . . . A 7 LEU HA . 30783 1 51 . 1 . 1 7 7 LEU HB2 H 1 0.205 0.004 . 2 . . . . A 7 LEU HB2 . 30783 1 52 . 1 . 1 7 7 LEU HB3 H 1 0.436 0.010 . 2 . . . . A 7 LEU HB3 . 30783 1 53 . 1 . 1 7 7 LEU HG H 1 1.373 0.002 . 1 . . . . A 7 LEU HG . 30783 1 54 . 1 . 1 7 7 LEU HD11 H 1 0.523 0.005 . . . . . . A 7 LEU HD11 . 30783 1 55 . 1 . 1 7 7 LEU HD12 H 1 0.523 0.005 . . . . . . A 7 LEU HD12 . 30783 1 56 . 1 . 1 7 7 LEU HD13 H 1 0.523 0.005 . . . . . . A 7 LEU HD13 . 30783 1 57 . 1 . 1 7 7 LEU HD21 H 1 0.438 0.010 . . . . . . A 7 LEU HD21 . 30783 1 58 . 1 . 1 7 7 LEU HD22 H 1 0.438 0.010 . . . . . . A 7 LEU HD22 . 30783 1 59 . 1 . 1 7 7 LEU HD23 H 1 0.438 0.010 . . . . . . A 7 LEU HD23 . 30783 1 60 . 1 . 1 7 7 LEU CA C 13 54.020 0.000 . 1 . . . . A 7 LEU CA . 30783 1 61 . 1 . 1 7 7 LEU CB C 13 43.144 0.007 . 1 . . . . A 7 LEU CB . 30783 1 62 . 1 . 1 7 7 LEU CD1 C 13 21.859 0.000 . 2 . . . . A 7 LEU CD1 . 30783 1 63 . 1 . 1 7 7 LEU CD2 C 13 25.546 0.000 . 2 . . . . A 7 LEU CD2 . 30783 1 64 . 1 . 1 7 7 LEU N N 15 126.881 0.000 . 1 . . . . A 7 LEU N . 30783 1 65 . 1 . 1 8 8 GLY H H 1 5.162 0.004 . 1 . . . . A 8 GLY H . 30783 1 66 . 1 . 1 8 8 GLY HA2 H 1 2.976 0.007 . 2 . . . . A 8 GLY HA2 . 30783 1 67 . 1 . 1 8 8 GLY HA3 H 1 4.103 0.003 . 2 . . . . A 8 GLY HA3 . 30783 1 68 . 1 . 1 8 8 GLY CA C 13 44.183 0.021 . 1 . . . . A 8 GLY CA . 30783 1 69 . 1 . 1 9 9 GLU H H 1 8.603 0.001 . 1 . . . . A 9 GLU H . 30783 1 70 . 1 . 1 9 9 GLU HA H 1 5.375 0.002 . 1 . . . . A 9 GLU HA . 30783 1 71 . 1 . 1 9 9 GLU HB2 H 1 2.005 0.000 . 2 . . . . A 9 GLU HB2 . 30783 1 72 . 1 . 1 9 9 GLU HB3 H 1 2.081 0.004 . 2 . . . . A 9 GLU HB3 . 30783 1 73 . 1 . 1 9 9 GLU HG2 H 1 2.465 0.004 . 2 . . . . A 9 GLU HG2 . 30783 1 74 . 1 . 1 9 9 GLU HG3 H 1 2.465 0.004 . 2 . . . . A 9 GLU HG3 . 30783 1 75 . 1 . 1 9 9 GLU CA C 13 54.351 0.000 . 1 . . . . A 9 GLU CA . 30783 1 76 . 1 . 1 9 9 GLU CB C 13 32.065 0.000 . 1 . . . . A 9 GLU CB . 30783 1 77 . 1 . 1 9 9 GLU CG C 13 33.711 0.000 . 1 . . . . A 9 GLU CG . 30783 1 78 . 1 . 1 9 9 GLU N N 15 117.893 0.000 . 1 . . . . A 9 GLU N . 30783 1 79 . 1 . 1 10 10 ALA H H 1 7.883 0.002 . 1 . . . . A 10 ALA H . 30783 1 80 . 1 . 1 10 10 ALA HA H 1 4.743 0.008 . 1 . . . . A 10 ALA HA . 30783 1 81 . 1 . 1 10 10 ALA HB1 H 1 1.107 0.005 . . . . . . A 10 ALA HB1 . 30783 1 82 . 1 . 1 10 10 ALA HB2 H 1 1.107 0.005 . . . . . . A 10 ALA HB2 . 30783 1 83 . 1 . 1 10 10 ALA HB3 H 1 1.107 0.005 . . . . . . A 10 ALA HB3 . 30783 1 84 . 1 . 1 10 10 ALA CA C 13 49.013 0.000 . 1 . . . . A 10 ALA CA . 30783 1 85 . 1 . 1 10 10 ALA CB C 13 21.008 0.000 . 1 . . . . A 10 ALA CB . 30783 1 86 . 1 . 1 10 10 ALA N N 15 123.601 0.000 . 1 . . . . A 10 ALA N . 30783 1 87 . 1 . 1 11 11 PRO HA H 1 4.473 0.007 . 1 . . . . A 11 PRO HA . 30783 1 88 . 1 . 1 11 11 PRO HB2 H 1 2.045 0.000 . 2 . . . . A 11 PRO HB2 . 30783 1 89 . 1 . 1 11 11 PRO HB3 H 1 2.144 0.000 . 2 . . . . A 11 PRO HB3 . 30783 1 90 . 1 . 1 11 11 PRO HG2 H 1 2.046 0.000 . 2 . . . . A 11 PRO HG2 . 30783 1 91 . 1 . 1 11 11 PRO HG3 H 1 2.144 0.000 . 2 . . . . A 11 PRO HG3 . 30783 1 92 . 1 . 1 11 11 PRO HD2 H 1 3.062 0.006 . 2 . . . . A 11 PRO HD2 . 30783 1 93 . 1 . 1 11 11 PRO HD3 H 1 3.512 0.003 . 2 . . . . A 11 PRO HD3 . 30783 1 94 . 1 . 1 11 11 PRO CA C 13 63.055 0.000 . 1 . . . . A 11 PRO CA . 30783 1 95 . 1 . 1 11 11 PRO CB C 13 30.476 0.009 . 1 . . . . A 11 PRO CB . 30783 1 96 . 1 . 1 11 11 PRO CG C 13 27.496 0.009 . 1 . . . . A 11 PRO CG . 30783 1 97 . 1 . 1 11 11 PRO CD C 13 50.001 0.042 . 1 . . . . A 11 PRO CD . 30783 1 98 . 1 . 1 12 12 VAL H H 1 7.324 0.003 . 1 . . . . A 12 VAL H . 30783 1 99 . 1 . 1 12 12 VAL HA H 1 4.094 0.001 . 1 . . . . A 12 VAL HA . 30783 1 100 . 1 . 1 12 12 VAL HB H 1 2.017 0.006 . 1 . . . . A 12 VAL HB . 30783 1 101 . 1 . 1 12 12 VAL HG11 H 1 0.900 0.007 . . . . . . A 12 VAL HG11 . 30783 1 102 . 1 . 1 12 12 VAL HG12 H 1 0.900 0.007 . . . . . . A 12 VAL HG12 . 30783 1 103 . 1 . 1 12 12 VAL HG13 H 1 0.900 0.007 . . . . . . A 12 VAL HG13 . 30783 1 104 . 1 . 1 12 12 VAL HG21 H 1 0.856 0.004 . . . . . . A 12 VAL HG21 . 30783 1 105 . 1 . 1 12 12 VAL HG22 H 1 0.856 0.004 . . . . . . A 12 VAL HG22 . 30783 1 106 . 1 . 1 12 12 VAL HG23 H 1 0.856 0.004 . . . . . . A 12 VAL HG23 . 30783 1 107 . 1 . 1 12 12 VAL CA C 13 61.721 0.000 . 1 . . . . A 12 VAL CA . 30783 1 108 . 1 . 1 12 12 VAL CB C 13 33.250 0.000 . 1 . . . . A 12 VAL CB . 30783 1 109 . 1 . 1 12 12 VAL CG1 C 13 20.984 0.000 . 2 . . . . A 12 VAL CG1 . 30783 1 110 . 1 . 1 12 12 VAL CG2 C 13 21.847 0.000 . 2 . . . . A 12 VAL CG2 . 30783 1 111 . 1 . 1 12 12 VAL N N 15 124.184 0.000 . 1 . . . . A 12 VAL N . 30783 1 112 . 1 . 1 13 13 TYR H H 1 8.449 0.004 . 1 . . . . A 13 TYR H . 30783 1 113 . 1 . 1 13 13 TYR HA H 1 4.677 0.007 . 1 . . . . A 13 TYR HA . 30783 1 114 . 1 . 1 13 13 TYR HB2 H 1 2.857 0.003 . 2 . . . . A 13 TYR HB2 . 30783 1 115 . 1 . 1 13 13 TYR HB3 H 1 2.857 0.003 . 2 . . . . A 13 TYR HB3 . 30783 1 116 . 1 . 1 13 13 TYR HD1 H 1 7.113 0.004 . 3 . . . . A 13 TYR HD1 . 30783 1 117 . 1 . 1 13 13 TYR HD2 H 1 7.113 0.004 . 3 . . . . A 13 TYR HD2 . 30783 1 118 . 1 . 1 13 13 TYR HE1 H 1 6.805 0.000 . 3 . . . . A 13 TYR HE1 . 30783 1 119 . 1 . 1 13 13 TYR HE2 H 1 6.805 0.000 . 3 . . . . A 13 TYR HE2 . 30783 1 120 . 1 . 1 13 13 TYR CA C 13 55.127 0.000 . 1 . . . . A 13 TYR CA . 30783 1 121 . 1 . 1 13 13 TYR CB C 13 41.273 0.000 . 1 . . . . A 13 TYR CB . 30783 1 122 . 1 . 1 14 14 PRO HA H 1 4.163 0.005 . 1 . . . . A 14 PRO HA . 30783 1 123 . 1 . 1 14 14 PRO HB2 H 1 1.735 0.003 . 2 . . . . A 14 PRO HB2 . 30783 1 124 . 1 . 1 14 14 PRO HB3 H 1 2.137 0.001 . 2 . . . . A 14 PRO HB3 . 30783 1 125 . 1 . 1 14 14 PRO HG2 H 1 1.734 0.002 . 2 . . . . A 14 PRO HG2 . 30783 1 126 . 1 . 1 14 14 PRO HG3 H 1 1.734 0.002 . 2 . . . . A 14 PRO HG3 . 30783 1 127 . 1 . 1 14 14 PRO HD2 H 1 3.337 0.005 . 2 . . . . A 14 PRO HD2 . 30783 1 128 . 1 . 1 14 14 PRO HD3 H 1 3.549 0.002 . 2 . . . . A 14 PRO HD3 . 30783 1 129 . 1 . 1 14 14 PRO CA C 13 62.135 0.000 . 1 . . . . A 14 PRO CA . 30783 1 130 . 1 . 1 14 14 PRO CB C 13 33.999 0.004 . 1 . . . . A 14 PRO CB . 30783 1 131 . 1 . 1 14 14 PRO CG C 13 25.311 0.000 . 1 . . . . A 14 PRO CG . 30783 1 132 . 1 . 1 14 14 PRO CD C 13 49.794 0.015 . 1 . . . . A 14 PRO CD . 30783 1 133 . 1 . 1 15 15 CYS H H 1 9.277 0.001 . 1 . . . . A 15 CYS H . 30783 1 134 . 1 . 1 15 15 CYS HA H 1 4.013 0.003 . 1 . . . . A 15 CYS HA . 30783 1 135 . 1 . 1 15 15 CYS HB2 H 1 2.763 0.006 . 2 . . . . A 15 CYS HB2 . 30783 1 136 . 1 . 1 15 15 CYS HB3 H 1 2.989 0.001 . 2 . . . . A 15 CYS HB3 . 30783 1 137 . 1 . 1 15 15 CYS CA C 13 61.211 0.000 . 1 . . . . A 15 CYS CA . 30783 1 138 . 1 . 1 15 15 CYS CB C 13 41.827 0.000 . 1 . . . . A 15 CYS CB . 30783 1 139 . 1 . 1 15 15 CYS N N 15 122.665 0.000 . 1 . . . . A 15 CYS N . 30783 1 140 . 1 . 1 16 16 LYS H H 1 6.682 0.002 . 1 . . . . A 16 LYS H . 30783 1 141 . 1 . 1 16 16 LYS HA H 1 4.624 0.003 . 1 . . . . A 16 LYS HA . 30783 1 142 . 1 . 1 16 16 LYS HB2 H 1 1.994 0.005 . 2 . . . . A 16 LYS HB2 . 30783 1 143 . 1 . 1 16 16 LYS HB3 H 1 1.994 0.005 . 2 . . . . A 16 LYS HB3 . 30783 1 144 . 1 . 1 16 16 LYS HG2 H 1 1.377 0.007 . 2 . . . . A 16 LYS HG2 . 30783 1 145 . 1 . 1 16 16 LYS HG3 H 1 1.377 0.007 . 2 . . . . A 16 LYS HG3 . 30783 1 146 . 1 . 1 16 16 LYS HD2 H 1 1.686 0.004 . 2 . . . . A 16 LYS HD2 . 30783 1 147 . 1 . 1 16 16 LYS HD3 H 1 1.779 0.007 . 2 . . . . A 16 LYS HD3 . 30783 1 148 . 1 . 1 16 16 LYS HE2 H 1 2.916 0.004 . 2 . . . . A 16 LYS HE2 . 30783 1 149 . 1 . 1 16 16 LYS HE3 H 1 2.916 0.004 . 2 . . . . A 16 LYS HE3 . 30783 1 150 . 1 . 1 16 16 LYS CB C 13 31.397 0.000 . 1 . . . . A 16 LYS CB . 30783 1 151 . 1 . 1 16 16 LYS CG C 13 25.171 0.000 . 1 . . . . A 16 LYS CG . 30783 1 152 . 1 . 1 16 16 LYS CD C 13 28.796 0.027 . 1 . . . . A 16 LYS CD . 30783 1 153 . 1 . 1 16 16 LYS CE C 13 42.092 0.000 . 1 . . . . A 16 LYS CE . 30783 1 154 . 1 . 1 16 16 LYS N N 15 128.176 0.000 . 1 . . . . A 16 LYS N . 30783 1 155 . 1 . 1 17 17 GLU H H 1 9.138 0.001 . 1 . . . . A 17 GLU H . 30783 1 156 . 1 . 1 17 17 GLU HA H 1 3.907 0.001 . 1 . . . . A 17 GLU HA . 30783 1 157 . 1 . 1 17 17 GLU HB2 H 1 2.142 0.002 . 2 . . . . A 17 GLU HB2 . 30783 1 158 . 1 . 1 17 17 GLU HB3 H 1 2.252 0.002 . 2 . . . . A 17 GLU HB3 . 30783 1 159 . 1 . 1 17 17 GLU HG2 H 1 2.520 0.000 . 2 . . . . A 17 GLU HG2 . 30783 1 160 . 1 . 1 17 17 GLU HG3 H 1 2.614 0.001 . 2 . . . . A 17 GLU HG3 . 30783 1 161 . 1 . 1 17 17 GLU CA C 13 60.846 0.000 . 1 . . . . A 17 GLU CA . 30783 1 162 . 1 . 1 17 17 GLU CB C 13 28.392 0.000 . 1 . . . . A 17 GLU CB . 30783 1 163 . 1 . 1 17 17 GLU N N 15 125.260 0.000 . 1 . . . . A 17 GLU N . 30783 1 164 . 1 . 1 18 18 LYS H H 1 8.953 0.001 . 1 . . . . A 18 LYS H . 30783 1 165 . 1 . 1 18 18 LYS HA H 1 3.993 0.003 . 1 . . . . A 18 LYS HA . 30783 1 166 . 1 . 1 18 18 LYS HB2 H 1 1.815 0.000 . 2 . . . . A 18 LYS HB2 . 30783 1 167 . 1 . 1 18 18 LYS HB3 H 1 1.882 0.000 . 2 . . . . A 18 LYS HB3 . 30783 1 168 . 1 . 1 18 18 LYS HG2 H 1 1.421 0.000 . 2 . . . . A 18 LYS HG2 . 30783 1 169 . 1 . 1 18 18 LYS HG3 H 1 1.561 0.000 . 2 . . . . A 18 LYS HG3 . 30783 1 170 . 1 . 1 18 18 LYS HD2 H 1 1.705 0.000 . 2 . . . . A 18 LYS HD2 . 30783 1 171 . 1 . 1 18 18 LYS HD3 H 1 1.705 0.000 . 2 . . . . A 18 LYS HD3 . 30783 1 172 . 1 . 1 18 18 LYS HE2 H 1 3.005 0.000 . 2 . . . . A 18 LYS HE2 . 30783 1 173 . 1 . 1 18 18 LYS HE3 H 1 3.005 0.000 . 2 . . . . A 18 LYS HE3 . 30783 1 174 . 1 . 1 18 18 LYS CA C 13 60.457 0.000 . 1 . . . . A 18 LYS CA . 30783 1 175 . 1 . 1 18 18 LYS CB C 13 31.995 0.051 . 1 . . . . A 18 LYS CB . 30783 1 176 . 1 . 1 18 18 LYS N N 15 118.658 0.000 . 1 . . . . A 18 LYS N . 30783 1 177 . 1 . 1 19 19 ALA H H 1 7.061 0.002 . 1 . . . . A 19 ALA H . 30783 1 178 . 1 . 1 19 19 ALA HA H 1 4.272 0.005 . 1 . . . . A 19 ALA HA . 30783 1 179 . 1 . 1 19 19 ALA HB1 H 1 1.460 0.000 . . . . . . A 19 ALA HB1 . 30783 1 180 . 1 . 1 19 19 ALA HB2 H 1 1.460 0.000 . . . . . . A 19 ALA HB2 . 30783 1 181 . 1 . 1 19 19 ALA HB3 H 1 1.460 0.000 . . . . . . A 19 ALA HB3 . 30783 1 182 . 1 . 1 19 19 ALA CA C 13 54.449 0.000 . 1 . . . . A 19 ALA CA . 30783 1 183 . 1 . 1 19 19 ALA CB C 13 19.142 0.000 . 1 . . . . A 19 ALA CB . 30783 1 184 . 1 . 1 19 19 ALA N N 15 121.049 0.000 . 1 . . . . A 19 ALA N . 30783 1 185 . 1 . 1 20 20 CYS H H 1 8.594 0.000 . 1 . . . . A 20 CYS H . 30783 1 186 . 1 . 1 20 20 CYS HA H 1 4.624 0.002 . 1 . . . . A 20 CYS HA . 30783 1 187 . 1 . 1 20 20 CYS HB2 H 1 2.725 0.010 . 2 . . . . A 20 CYS HB2 . 30783 1 188 . 1 . 1 20 20 CYS HB3 H 1 3.106 0.005 . 2 . . . . A 20 CYS HB3 . 30783 1 189 . 1 . 1 20 20 CYS N N 15 115.578 0.000 . 1 . . . . A 20 CYS N . 30783 1 190 . 1 . 1 21 21 LYS H H 1 8.561 0.002 . 1 . . . . A 21 LYS H . 30783 1 191 . 1 . 1 21 21 LYS HA H 1 3.604 0.001 . 1 . . . . A 21 LYS HA . 30783 1 192 . 1 . 1 21 21 LYS HB2 H 1 2.010 0.003 . 2 . . . . A 21 LYS HB2 . 30783 1 193 . 1 . 1 21 21 LYS HB3 H 1 2.094 0.000 . 2 . . . . A 21 LYS HB3 . 30783 1 194 . 1 . 1 21 21 LYS HG2 H 1 1.379 0.000 . 2 . . . . A 21 LYS HG2 . 30783 1 195 . 1 . 1 21 21 LYS HG3 H 1 1.423 0.000 . 2 . . . . A 21 LYS HG3 . 30783 1 196 . 1 . 1 21 21 LYS HD2 H 1 1.775 0.000 . 2 . . . . A 21 LYS HD2 . 30783 1 197 . 1 . 1 21 21 LYS HD3 H 1 1.832 0.000 . 2 . . . . A 21 LYS HD3 . 30783 1 198 . 1 . 1 21 21 LYS HE2 H 1 2.984 0.001 . 2 . . . . A 21 LYS HE2 . 30783 1 199 . 1 . 1 21 21 LYS HE3 H 1 2.984 0.001 . 2 . . . . A 21 LYS HE3 . 30783 1 200 . 1 . 1 21 21 LYS CA C 13 61.480 0.000 . 1 . . . . A 21 LYS CA . 30783 1 201 . 1 . 1 21 21 LYS CB C 13 31.983 0.000 . 1 . . . . A 21 LYS CB . 30783 1 202 . 1 . 1 21 21 LYS CD C 13 29.534 0.000 . 1 . . . . A 21 LYS CD . 30783 1 203 . 1 . 1 21 21 LYS CE C 13 41.939 0.000 . 1 . . . . A 21 LYS CE . 30783 1 204 . 1 . 1 21 21 LYS N N 15 119.629 0.000 . 1 . . . . A 21 LYS N . 30783 1 205 . 1 . 1 22 22 SER H H 1 7.727 0.002 . 1 . . . . A 22 SER H . 30783 1 206 . 1 . 1 22 22 SER HA H 1 4.160 0.001 . 1 . . . . A 22 SER HA . 30783 1 207 . 1 . 1 22 22 SER HB2 H 1 3.991 0.005 . 2 . . . . A 22 SER HB2 . 30783 1 208 . 1 . 1 22 22 SER HB3 H 1 4.007 0.008 . 2 . . . . A 22 SER HB3 . 30783 1 209 . 1 . 1 22 22 SER CA C 13 62.710 0.000 . 1 . . . . A 22 SER CA . 30783 1 210 . 1 . 1 22 22 SER CB C 13 62.759 0.009 . 1 . . . . A 22 SER CB . 30783 1 211 . 1 . 1 22 22 SER N N 15 112.355 0.000 . 1 . . . . A 22 SER N . 30783 1 212 . 1 . 1 23 23 VAL H H 1 8.811 0.003 . 1 . . . . A 23 VAL H . 30783 1 213 . 1 . 1 23 23 VAL HA H 1 3.927 0.005 . 1 . . . . A 23 VAL HA . 30783 1 214 . 1 . 1 23 23 VAL HB H 1 1.991 0.002 . 1 . . . . A 23 VAL HB . 30783 1 215 . 1 . 1 23 23 VAL HG11 H 1 1.092 0.002 . . . . . . A 23 VAL HG11 . 30783 1 216 . 1 . 1 23 23 VAL HG12 H 1 1.092 0.002 . . . . . . A 23 VAL HG12 . 30783 1 217 . 1 . 1 23 23 VAL HG13 H 1 1.092 0.002 . . . . . . A 23 VAL HG13 . 30783 1 218 . 1 . 1 23 23 VAL HG21 H 1 0.911 0.001 . . . . . . A 23 VAL HG21 . 30783 1 219 . 1 . 1 23 23 VAL HG22 H 1 0.911 0.001 . . . . . . A 23 VAL HG22 . 30783 1 220 . 1 . 1 23 23 VAL HG23 H 1 0.911 0.001 . . . . . . A 23 VAL HG23 . 30783 1 221 . 1 . 1 23 23 VAL CA C 13 66.250 0.000 . 1 . . . . A 23 VAL CA . 30783 1 222 . 1 . 1 23 23 VAL CG1 C 13 22.648 0.000 . 2 . . . . A 23 VAL CG1 . 30783 1 223 . 1 . 1 23 23 VAL CG2 C 13 22.226 0.000 . 2 . . . . A 23 VAL CG2 . 30783 1 224 . 1 . 1 24 24 CYS H H 1 8.818 0.002 . 1 . . . . A 24 CYS H . 30783 1 225 . 1 . 1 24 24 CYS HA H 1 4.407 0.002 . 1 . . . . A 24 CYS HA . 30783 1 226 . 1 . 1 24 24 CYS HB2 H 1 2.505 0.001 . 2 . . . . A 24 CYS HB2 . 30783 1 227 . 1 . 1 24 24 CYS HB3 H 1 3.223 0.001 . 2 . . . . A 24 CYS HB3 . 30783 1 228 . 1 . 1 24 24 CYS CA C 13 59.592 0.000 . 1 . . . . A 24 CYS CA . 30783 1 229 . 1 . 1 24 24 CYS CB C 13 35.698 0.002 . 1 . . . . A 24 CYS CB . 30783 1 230 . 1 . 1 25 25 LYS H H 1 7.653 0.001 . 1 . . . . A 25 LYS H . 30783 1 231 . 1 . 1 25 25 LYS HA H 1 4.319 0.005 . 1 . . . . A 25 LYS HA . 30783 1 232 . 1 . 1 25 25 LYS HB2 H 1 1.875 0.001 . 2 . . . . A 25 LYS HB2 . 30783 1 233 . 1 . 1 25 25 LYS HB3 H 1 1.980 0.003 . 2 . . . . A 25 LYS HB3 . 30783 1 234 . 1 . 1 25 25 LYS HG2 H 1 1.510 0.004 . 2 . . . . A 25 LYS HG2 . 30783 1 235 . 1 . 1 25 25 LYS HG3 H 1 1.642 0.000 . 2 . . . . A 25 LYS HG3 . 30783 1 236 . 1 . 1 25 25 LYS HE2 H 1 2.988 0.000 . 2 . . . . A 25 LYS HE2 . 30783 1 237 . 1 . 1 25 25 LYS HE3 H 1 2.988 0.000 . 2 . . . . A 25 LYS HE3 . 30783 1 238 . 1 . 1 25 25 LYS CA C 13 58.683 0.000 . 1 . . . . A 25 LYS CA . 30783 1 239 . 1 . 1 25 25 LYS CB C 13 32.187 0.000 . 1 . . . . A 25 LYS CB . 30783 1 240 . 1 . 1 25 25 LYS CG C 13 25.572 0.000 . 1 . . . . A 25 LYS CG . 30783 1 241 . 1 . 1 25 25 LYS N N 15 118.005 0.000 . 1 . . . . A 25 LYS N . 30783 1 242 . 1 . 1 26 26 GLU H H 1 7.549 0.001 . 1 . . . . A 26 GLU H . 30783 1 243 . 1 . 1 26 26 GLU HA H 1 4.125 0.006 . 1 . . . . A 26 GLU HA . 30783 1 244 . 1 . 1 26 26 GLU HB2 H 1 2.150 0.005 . 2 . . . . A 26 GLU HB2 . 30783 1 245 . 1 . 1 26 26 GLU HB3 H 1 2.223 0.001 . 2 . . . . A 26 GLU HB3 . 30783 1 246 . 1 . 1 26 26 GLU HG2 H 1 2.400 0.012 . 2 . . . . A 26 GLU HG2 . 30783 1 247 . 1 . 1 26 26 GLU HG3 H 1 2.596 0.007 . 2 . . . . A 26 GLU HG3 . 30783 1 248 . 1 . 1 26 26 GLU CA C 13 57.716 0.000 . 1 . . . . A 26 GLU CA . 30783 1 249 . 1 . 1 26 26 GLU CB C 13 28.443 0.000 . 1 . . . . A 26 GLU CB . 30783 1 250 . 1 . 1 26 26 GLU CG C 13 33.249 0.068 . 1 . . . . A 26 GLU CG . 30783 1 251 . 1 . 1 26 26 GLU N N 15 116.524 0.000 . 1 . . . . A 26 GLU N . 30783 1 252 . 1 . 1 27 27 HIS H H 1 7.861 0.003 . 1 . . . . A 27 HIS H . 30783 1 253 . 1 . 1 27 27 HIS HA H 1 4.171 0.005 . 1 . . . . A 27 HIS HA . 30783 1 254 . 1 . 1 27 27 HIS HB2 H 1 2.546 0.004 . 2 . . . . A 27 HIS HB2 . 30783 1 255 . 1 . 1 27 27 HIS HB3 H 1 2.784 0.004 . 2 . . . . A 27 HIS HB3 . 30783 1 256 . 1 . 1 27 27 HIS HD2 H 1 6.989 0.001 . 1 . . . . A 27 HIS HD2 . 30783 1 257 . 1 . 1 27 27 HIS HE1 H 1 8.642 0.000 . 1 . . . . A 27 HIS HE1 . 30783 1 258 . 1 . 1 27 27 HIS CA C 13 57.254 0.000 . 1 . . . . A 27 HIS CA . 30783 1 259 . 1 . 1 27 27 HIS CB C 13 29.863 0.010 . 1 . . . . A 27 HIS CB . 30783 1 260 . 1 . 1 27 27 HIS N N 15 114.596 0.000 . 1 . . . . A 27 HIS N . 30783 1 261 . 1 . 1 28 28 TYR H H 1 8.433 0.001 . 1 . . . . A 28 TYR H . 30783 1 262 . 1 . 1 28 28 TYR HA H 1 4.651 0.002 . 1 . . . . A 28 TYR HA . 30783 1 263 . 1 . 1 28 28 TYR HB2 H 1 2.825 0.008 . 2 . . . . A 28 TYR HB2 . 30783 1 264 . 1 . 1 28 28 TYR HB3 H 1 2.960 0.004 . 2 . . . . A 28 TYR HB3 . 30783 1 265 . 1 . 1 28 28 TYR HD1 H 1 7.193 0.002 . 3 . . . . A 28 TYR HD1 . 30783 1 266 . 1 . 1 28 28 TYR HD2 H 1 7.193 0.002 . 3 . . . . A 28 TYR HD2 . 30783 1 267 . 1 . 1 28 28 TYR HE1 H 1 6.490 0.000 . 3 . . . . A 28 TYR HE1 . 30783 1 268 . 1 . 1 28 28 TYR HE2 H 1 6.490 0.000 . 3 . . . . A 28 TYR HE2 . 30783 1 269 . 1 . 1 29 29 HIS H H 1 8.801 0.003 . 1 . . . . A 29 HIS H . 30783 1 270 . 1 . 1 29 29 HIS HA H 1 4.633 0.005 . 1 . . . . A 29 HIS HA . 30783 1 271 . 1 . 1 29 29 HIS HB2 H 1 3.048 0.003 . 2 . . . . A 29 HIS HB2 . 30783 1 272 . 1 . 1 29 29 HIS HB3 H 1 3.048 0.003 . 2 . . . . A 29 HIS HB3 . 30783 1 273 . 1 . 1 29 29 HIS HD2 H 1 7.202 0.000 . 1 . . . . A 29 HIS HD2 . 30783 1 274 . 1 . 1 29 29 HIS HE1 H 1 8.594 0.000 . 1 . . . . A 29 HIS HE1 . 30783 1 275 . 1 . 1 29 29 HIS CB C 13 28.098 0.000 . 1 . . . . A 29 HIS CB . 30783 1 276 . 1 . 1 29 29 HIS N N 15 119.998 0.000 . 1 . . . . A 29 HIS N . 30783 1 277 . 1 . 1 30 30 HIS H H 1 8.992 0.002 . 1 . . . . A 30 HIS H . 30783 1 278 . 1 . 1 30 30 HIS HA H 1 4.810 0.006 . 1 . . . . A 30 HIS HA . 30783 1 279 . 1 . 1 30 30 HIS HB2 H 1 3.166 0.002 . 2 . . . . A 30 HIS HB2 . 30783 1 280 . 1 . 1 30 30 HIS HB3 H 1 3.558 0.004 . 2 . . . . A 30 HIS HB3 . 30783 1 281 . 1 . 1 30 30 HIS HD2 H 1 7.278 0.009 . 1 . . . . A 30 HIS HD2 . 30783 1 282 . 1 . 1 30 30 HIS HE1 H 1 8.638 0.000 . 1 . . . . A 30 HIS HE1 . 30783 1 283 . 1 . 1 30 30 HIS CA C 13 58.699 0.000 . 1 . . . . A 30 HIS CA . 30783 1 284 . 1 . 1 30 30 HIS CB C 13 27.494 0.009 . 1 . . . . A 30 HIS CB . 30783 1 285 . 1 . 1 30 30 HIS N N 15 114.472 0.000 . 1 . . . . A 30 HIS N . 30783 1 286 . 1 . 1 31 31 ALA H H 1 8.115 0.002 . 1 . . . . A 31 ALA H . 30783 1 287 . 1 . 1 31 31 ALA HA H 1 4.411 0.002 . 1 . . . . A 31 ALA HA . 30783 1 288 . 1 . 1 31 31 ALA HB1 H 1 1.342 0.000 . . . . . . A 31 ALA HB1 . 30783 1 289 . 1 . 1 31 31 ALA HB2 H 1 1.342 0.000 . . . . . . A 31 ALA HB2 . 30783 1 290 . 1 . 1 31 31 ALA HB3 H 1 1.342 0.000 . . . . . . A 31 ALA HB3 . 30783 1 291 . 1 . 1 31 31 ALA CA C 13 53.350 0.000 . 1 . . . . A 31 ALA CA . 30783 1 292 . 1 . 1 31 31 ALA CB C 13 18.820 0.000 . 1 . . . . A 31 ALA CB . 30783 1 293 . 1 . 1 31 31 ALA N N 15 122.241 0.000 . 1 . . . . A 31 ALA N . 30783 1 294 . 1 . 1 32 32 CYS H H 1 9.662 0.001 . 1 . . . . A 32 CYS H . 30783 1 295 . 1 . 1 32 32 CYS HA H 1 5.020 0.003 . 1 . . . . A 32 CYS HA . 30783 1 296 . 1 . 1 32 32 CYS HB2 H 1 3.164 0.004 . 2 . . . . A 32 CYS HB2 . 30783 1 297 . 1 . 1 32 32 CYS HB3 H 1 3.647 0.000 . 2 . . . . A 32 CYS HB3 . 30783 1 298 . 1 . 1 32 32 CYS CA C 13 54.220 0.000 . 1 . . . . A 32 CYS CA . 30783 1 299 . 1 . 1 32 32 CYS CB C 13 42.926 0.037 . 1 . . . . A 32 CYS CB . 30783 1 300 . 1 . 1 32 32 CYS N N 15 115.952 0.000 . 1 . . . . A 32 CYS N . 30783 1 301 . 1 . 1 33 33 LYS H H 1 8.019 0.001 . 1 . . . . A 33 LYS H . 30783 1 302 . 1 . 1 33 33 LYS HA H 1 4.644 0.003 . 1 . . . . A 33 LYS HA . 30783 1 303 . 1 . 1 33 33 LYS HB2 H 1 1.928 0.000 . 2 . . . . A 33 LYS HB2 . 30783 1 304 . 1 . 1 33 33 LYS HB3 H 1 2.108 0.000 . 2 . . . . A 33 LYS HB3 . 30783 1 305 . 1 . 1 33 33 LYS HG2 H 1 1.338 0.000 . 2 . . . . A 33 LYS HG2 . 30783 1 306 . 1 . 1 33 33 LYS HG3 H 1 1.516 0.000 . 2 . . . . A 33 LYS HG3 . 30783 1 307 . 1 . 1 33 33 LYS HE2 H 1 2.573 0.000 . 2 . . . . A 33 LYS HE2 . 30783 1 308 . 1 . 1 33 33 LYS HE3 H 1 2.751 0.000 . 2 . . . . A 33 LYS HE3 . 30783 1 309 . 1 . 1 33 33 LYS CB C 13 35.781 0.034 . 1 . . . . A 33 LYS CB . 30783 1 310 . 1 . 1 33 33 LYS CG C 13 25.486 0.000 . 1 . . . . A 33 LYS CG . 30783 1 311 . 1 . 1 33 33 LYS CE C 13 41.653 0.019 . 1 . . . . A 33 LYS CE . 30783 1 312 . 1 . 1 33 33 LYS N N 15 119.120 0.000 . 1 . . . . A 33 LYS N . 30783 1 313 . 1 . 1 34 34 GLY H H 1 8.078 0.003 . 1 . . . . A 34 GLY H . 30783 1 314 . 1 . 1 34 34 GLY HA2 H 1 3.433 0.004 . 2 . . . . A 34 GLY HA2 . 30783 1 315 . 1 . 1 34 34 GLY HA3 H 1 5.612 0.011 . 2 . . . . A 34 GLY HA3 . 30783 1 316 . 1 . 1 34 34 GLY CA C 13 46.500 0.011 . 1 . . . . A 34 GLY CA . 30783 1 317 . 1 . 1 34 34 GLY N N 15 110.558 0.000 . 1 . . . . A 34 GLY N . 30783 1 318 . 1 . 1 35 35 GLU H H 1 9.375 0.001 . 1 . . . . A 35 GLU H . 30783 1 319 . 1 . 1 35 35 GLU HA H 1 4.911 0.008 . 1 . . . . A 35 GLU HA . 30783 1 320 . 1 . 1 35 35 GLU HB2 H 1 2.031 0.007 . 2 . . . . A 35 GLU HB2 . 30783 1 321 . 1 . 1 35 35 GLU HB3 H 1 2.265 0.015 . 2 . . . . A 35 GLU HB3 . 30783 1 322 . 1 . 1 35 35 GLU HG2 H 1 2.299 0.013 . 2 . . . . A 35 GLU HG2 . 30783 1 323 . 1 . 1 35 35 GLU HG3 H 1 2.475 0.007 . 2 . . . . A 35 GLU HG3 . 30783 1 324 . 1 . 1 35 35 GLU CA C 13 54.035 0.000 . 1 . . . . A 35 GLU CA . 30783 1 325 . 1 . 1 35 35 GLU CB C 13 33.191 0.000 . 1 . . . . A 35 GLU CB . 30783 1 326 . 1 . 1 35 35 GLU CG C 13 32.812 0.008 . 1 . . . . A 35 GLU CG . 30783 1 327 . 1 . 1 35 35 GLU N N 15 122.401 0.000 . 1 . . . . A 35 GLU N . 30783 1 328 . 1 . 1 36 36 CYS H H 1 9.180 0.001 . 1 . . . . A 36 CYS H . 30783 1 329 . 1 . 1 36 36 CYS HA H 1 5.014 0.004 . 1 . . . . A 36 CYS HA . 30783 1 330 . 1 . 1 36 36 CYS HB2 H 1 2.642 0.006 . 2 . . . . A 36 CYS HB2 . 30783 1 331 . 1 . 1 36 36 CYS HB3 H 1 2.920 0.004 . 2 . . . . A 36 CYS HB3 . 30783 1 332 . 1 . 1 36 36 CYS CB C 13 40.264 0.025 . 1 . . . . A 36 CYS CB . 30783 1 333 . 1 . 1 37 37 GLU H H 1 8.779 0.003 . 1 . . . . A 37 GLU H . 30783 1 334 . 1 . 1 37 37 GLU HA H 1 4.746 0.006 . 1 . . . . A 37 GLU HA . 30783 1 335 . 1 . 1 37 37 GLU HB2 H 1 1.372 0.003 . 2 . . . . A 37 GLU HB2 . 30783 1 336 . 1 . 1 37 37 GLU HB3 H 1 1.951 0.000 . 2 . . . . A 37 GLU HB3 . 30783 1 337 . 1 . 1 37 37 GLU HG2 H 1 2.236 0.004 . 2 . . . . A 37 GLU HG2 . 30783 1 338 . 1 . 1 37 37 GLU HG3 H 1 2.236 0.004 . 2 . . . . A 37 GLU HG3 . 30783 1 339 . 1 . 1 37 37 GLU CA C 13 54.533 0.000 . 1 . . . . A 37 GLU CA . 30783 1 340 . 1 . 1 37 37 GLU CB C 13 32.335 0.000 . 1 . . . . A 37 GLU CB . 30783 1 341 . 1 . 1 37 37 GLU CG C 13 34.705 0.000 . 1 . . . . A 37 GLU CG . 30783 1 342 . 1 . 1 37 37 GLU N N 15 124.230 0.000 . 1 . . . . A 37 GLU N . 30783 1 343 . 1 . 1 38 38 TYR H H 1 9.148 0.003 . 1 . . . . A 38 TYR H . 30783 1 344 . 1 . 1 38 38 TYR HA H 1 4.819 0.011 . 1 . . . . A 38 TYR HA . 30783 1 345 . 1 . 1 38 38 TYR HB2 H 1 2.881 0.016 . 2 . . . . A 38 TYR HB2 . 30783 1 346 . 1 . 1 38 38 TYR HB3 H 1 3.018 0.008 . 2 . . . . A 38 TYR HB3 . 30783 1 347 . 1 . 1 38 38 TYR HD1 H 1 7.061 0.004 . 3 . . . . A 38 TYR HD1 . 30783 1 348 . 1 . 1 38 38 TYR HD2 H 1 7.061 0.004 . 3 . . . . A 38 TYR HD2 . 30783 1 349 . 1 . 1 38 38 TYR HE1 H 1 6.742 0.002 . 3 . . . . A 38 TYR HE1 . 30783 1 350 . 1 . 1 38 38 TYR HE2 H 1 6.742 0.002 . 3 . . . . A 38 TYR HE2 . 30783 1 351 . 1 . 1 38 38 TYR CA C 13 54.596 0.000 . 1 . . . . A 38 TYR CA . 30783 1 352 . 1 . 1 38 38 TYR CB C 13 39.520 0.002 . 1 . . . . A 38 TYR CB . 30783 1 353 . 1 . 1 38 38 TYR N N 15 124.944 0.000 . 1 . . . . A 38 TYR N . 30783 1 354 . 1 . 1 39 39 HIS H H 1 8.822 0.003 . 1 . . . . A 39 HIS H . 30783 1 355 . 1 . 1 39 39 HIS HA H 1 4.720 0.004 . 1 . . . . A 39 HIS HA . 30783 1 356 . 1 . 1 39 39 HIS HB2 H 1 3.077 0.004 . 2 . . . . A 39 HIS HB2 . 30783 1 357 . 1 . 1 39 39 HIS HB3 H 1 3.159 0.000 . 2 . . . . A 39 HIS HB3 . 30783 1 358 . 1 . 1 39 39 HIS CA C 13 55.538 0.000 . 1 . . . . A 39 HIS CA . 30783 1 359 . 1 . 1 39 39 HIS CB C 13 29.709 0.000 . 1 . . . . A 39 HIS CB . 30783 1 360 . 1 . 1 40 40 GLY H H 1 9.040 0.001 . 1 . . . . A 40 GLY H . 30783 1 361 . 1 . 1 40 40 GLY HA2 H 1 3.647 0.002 . 2 . . . . A 40 GLY HA2 . 30783 1 362 . 1 . 1 40 40 GLY HA3 H 1 4.007 0.001 . 2 . . . . A 40 GLY HA3 . 30783 1 363 . 1 . 1 40 40 GLY CA C 13 46.830 0.015 . 1 . . . . A 40 GLY CA . 30783 1 364 . 1 . 1 40 40 GLY N N 15 117.091 0.000 . 1 . . . . A 40 GLY N . 30783 1 365 . 1 . 1 41 41 ARG H H 1 8.827 0.003 . 1 . . . . A 41 ARG H . 30783 1 366 . 1 . 1 41 41 ARG HA H 1 4.374 0.005 . 1 . . . . A 41 ARG HA . 30783 1 367 . 1 . 1 41 41 ARG HB2 H 1 1.868 0.008 . 2 . . . . A 41 ARG HB2 . 30783 1 368 . 1 . 1 41 41 ARG HB3 H 1 2.095 0.008 . 2 . . . . A 41 ARG HB3 . 30783 1 369 . 1 . 1 41 41 ARG HG2 H 1 1.693 0.005 . 2 . . . . A 41 ARG HG2 . 30783 1 370 . 1 . 1 41 41 ARG HG3 H 1 1.693 0.005 . 2 . . . . A 41 ARG HG3 . 30783 1 371 . 1 . 1 41 41 ARG HD2 H 1 3.244 0.006 . 2 . . . . A 41 ARG HD2 . 30783 1 372 . 1 . 1 41 41 ARG HD3 H 1 3.244 0.006 . 2 . . . . A 41 ARG HD3 . 30783 1 373 . 1 . 1 41 41 ARG HE H 1 7.211 0.001 . 1 . . . . A 41 ARG HE . 30783 1 374 . 1 . 1 41 41 ARG CA C 13 56.527 0.000 . 1 . . . . A 41 ARG CA . 30783 1 375 . 1 . 1 41 41 ARG CB C 13 30.279 0.010 . 1 . . . . A 41 ARG CB . 30783 1 376 . 1 . 1 41 41 ARG CG C 13 27.375 0.000 . 1 . . . . A 41 ARG CG . 30783 1 377 . 1 . 1 41 41 ARG CD C 13 43.172 0.000 . 1 . . . . A 41 ARG CD . 30783 1 378 . 1 . 1 42 42 GLU H H 1 7.706 0.003 . 1 . . . . A 42 GLU H . 30783 1 379 . 1 . 1 42 42 GLU HA H 1 4.656 0.005 . 1 . . . . A 42 GLU HA . 30783 1 380 . 1 . 1 42 42 GLU HB2 H 1 2.053 0.006 . 2 . . . . A 42 GLU HB2 . 30783 1 381 . 1 . 1 42 42 GLU HB3 H 1 2.122 0.002 . 2 . . . . A 42 GLU HB3 . 30783 1 382 . 1 . 1 42 42 GLU HG2 H 1 2.427 0.002 . 2 . . . . A 42 GLU HG2 . 30783 1 383 . 1 . 1 42 42 GLU HG3 H 1 2.427 0.002 . 2 . . . . A 42 GLU HG3 . 30783 1 384 . 1 . 1 42 42 GLU CB C 13 31.531 0.000 . 1 . . . . A 42 GLU CB . 30783 1 385 . 1 . 1 42 42 GLU CG C 13 34.779 0.000 . 1 . . . . A 42 GLU CG . 30783 1 386 . 1 . 1 42 42 GLU N N 15 117.713 0.000 . 1 . . . . A 42 GLU N . 30783 1 387 . 1 . 1 43 43 VAL H H 1 8.464 0.002 . 1 . . . . A 43 VAL H . 30783 1 388 . 1 . 1 43 43 VAL HA H 1 4.404 0.003 . 1 . . . . A 43 VAL HA . 30783 1 389 . 1 . 1 43 43 VAL HB H 1 1.633 0.002 . 1 . . . . A 43 VAL HB . 30783 1 390 . 1 . 1 43 43 VAL HG11 H 1 0.723 0.001 . . . . . . A 43 VAL HG11 . 30783 1 391 . 1 . 1 43 43 VAL HG12 H 1 0.723 0.001 . . . . . . A 43 VAL HG12 . 30783 1 392 . 1 . 1 43 43 VAL HG13 H 1 0.723 0.001 . . . . . . A 43 VAL HG13 . 30783 1 393 . 1 . 1 43 43 VAL HG21 H 1 0.514 0.009 . . . . . . A 43 VAL HG21 . 30783 1 394 . 1 . 1 43 43 VAL HG22 H 1 0.514 0.009 . . . . . . A 43 VAL HG22 . 30783 1 395 . 1 . 1 43 43 VAL HG23 H 1 0.514 0.009 . . . . . . A 43 VAL HG23 . 30783 1 396 . 1 . 1 43 43 VAL CA C 13 60.663 0.000 . 1 . . . . A 43 VAL CA . 30783 1 397 . 1 . 1 43 43 VAL CB C 13 33.021 0.000 . 1 . . . . A 43 VAL CB . 30783 1 398 . 1 . 1 43 43 VAL CG1 C 13 21.263 0.000 . 2 . . . . A 43 VAL CG1 . 30783 1 399 . 1 . 1 43 43 VAL CG2 C 13 21.870 0.000 . 2 . . . . A 43 VAL CG2 . 30783 1 400 . 1 . 1 43 43 VAL N N 15 122.053 0.000 . 1 . . . . A 43 VAL N . 30783 1 401 . 1 . 1 44 44 HIS H H 1 8.542 0.000 . 1 . . . . A 44 HIS H . 30783 1 402 . 1 . 1 44 44 HIS HA H 1 5.060 0.002 . 1 . . . . A 44 HIS HA . 30783 1 403 . 1 . 1 44 44 HIS HB2 H 1 2.773 0.002 . 2 . . . . A 44 HIS HB2 . 30783 1 404 . 1 . 1 44 44 HIS HB3 H 1 3.082 0.003 . 2 . . . . A 44 HIS HB3 . 30783 1 405 . 1 . 1 44 44 HIS HD2 H 1 7.308 0.001 . 1 . . . . A 44 HIS HD2 . 30783 1 406 . 1 . 1 44 44 HIS HE1 H 1 8.632 0.000 . 1 . . . . A 44 HIS HE1 . 30783 1 407 . 1 . 1 44 44 HIS CA C 13 53.638 0.000 . 1 . . . . A 44 HIS CA . 30783 1 408 . 1 . 1 44 44 HIS CB C 13 33.103 0.009 . 1 . . . . A 44 HIS CB . 30783 1 409 . 1 . 1 45 45 CYS H H 1 9.497 0.001 . 1 . . . . A 45 CYS H . 30783 1 410 . 1 . 1 45 45 CYS HA H 1 4.984 0.001 . 1 . . . . A 45 CYS HA . 30783 1 411 . 1 . 1 45 45 CYS HB2 H 1 3.097 0.008 . 2 . . . . A 45 CYS HB2 . 30783 1 412 . 1 . 1 45 45 CYS HB3 H 1 3.542 0.003 . 2 . . . . A 45 CYS HB3 . 30783 1 413 . 1 . 1 45 45 CYS CB C 13 36.511 0.023 . 1 . . . . A 45 CYS CB . 30783 1 414 . 1 . 1 45 45 CYS N N 15 124.005 0.000 . 1 . . . . A 45 CYS N . 30783 1 415 . 1 . 1 46 46 HIS H H 1 9.673 0.001 . 1 . . . . A 46 HIS H . 30783 1 416 . 1 . 1 46 46 HIS HA H 1 5.041 0.001 . 1 . . . . A 46 HIS HA . 30783 1 417 . 1 . 1 46 46 HIS HB2 H 1 2.895 0.006 . 2 . . . . A 46 HIS HB2 . 30783 1 418 . 1 . 1 46 46 HIS HB3 H 1 3.710 0.006 . 2 . . . . A 46 HIS HB3 . 30783 1 419 . 1 . 1 46 46 HIS HD2 H 1 7.146 0.003 . 1 . . . . A 46 HIS HD2 . 30783 1 420 . 1 . 1 46 46 HIS CA C 13 54.103 0.000 . 1 . . . . A 46 HIS CA . 30783 1 421 . 1 . 1 46 46 HIS CB C 13 32.585 0.028 . 1 . . . . A 46 HIS CB . 30783 1 422 . 1 . 1 46 46 HIS N N 15 128.615 0.000 . 1 . . . . A 46 HIS N . 30783 1 423 . 1 . 1 47 47 CYS H H 1 8.526 0.004 . 1 . . . . A 47 CYS H . 30783 1 424 . 1 . 1 47 47 CYS HA H 1 5.520 0.001 . 1 . . . . A 47 CYS HA . 30783 1 425 . 1 . 1 47 47 CYS HB2 H 1 2.103 0.001 . 2 . . . . A 47 CYS HB2 . 30783 1 426 . 1 . 1 47 47 CYS HB3 H 1 2.583 0.005 . 2 . . . . A 47 CYS HB3 . 30783 1 427 . 1 . 1 47 47 CYS CA C 13 51.945 0.000 . 1 . . . . A 47 CYS CA . 30783 1 428 . 1 . 1 47 47 CYS CB C 13 37.418 0.005 . 1 . . . . A 47 CYS CB . 30783 1 429 . 1 . 1 47 47 CYS N N 15 119.823 0.000 . 1 . . . . A 47 CYS N . 30783 1 430 . 1 . 1 48 48 TYR H H 1 8.875 0.001 . 1 . . . . A 48 TYR H . 30783 1 431 . 1 . 1 48 48 TYR HA H 1 5.250 0.003 . 1 . . . . A 48 TYR HA . 30783 1 432 . 1 . 1 48 48 TYR HB2 H 1 2.656 0.004 . 2 . . . . A 48 TYR HB2 . 30783 1 433 . 1 . 1 48 48 TYR HB3 H 1 2.790 0.004 . 2 . . . . A 48 TYR HB3 . 30783 1 434 . 1 . 1 48 48 TYR HD1 H 1 6.743 0.002 . 3 . . . . A 48 TYR HD1 . 30783 1 435 . 1 . 1 48 48 TYR HD2 H 1 6.743 0.002 . 3 . . . . A 48 TYR HD2 . 30783 1 436 . 1 . 1 48 48 TYR HE1 H 1 6.842 0.000 . 3 . . . . A 48 TYR HE1 . 30783 1 437 . 1 . 1 48 48 TYR HE2 H 1 6.842 0.000 . 3 . . . . A 48 TYR HE2 . 30783 1 438 . 1 . 1 48 48 TYR CA C 13 57.129 0.000 . 1 . . . . A 48 TYR CA . 30783 1 439 . 1 . 1 48 48 TYR CB C 13 43.472 0.007 . 1 . . . . A 48 TYR CB . 30783 1 440 . 1 . 1 48 48 TYR N N 15 120.732 0.000 . 1 . . . . A 48 TYR N . 30783 1 441 . 1 . 1 49 49 GLY H H 1 9.601 0.003 . 1 . . . . A 49 GLY H . 30783 1 442 . 1 . 1 49 49 GLY HA2 H 1 3.962 0.002 . 2 . . . . A 49 GLY HA2 . 30783 1 443 . 1 . 1 49 49 GLY HA3 H 1 5.304 0.003 . 2 . . . . A 49 GLY HA3 . 30783 1 444 . 1 . 1 49 49 GLY CA C 13 45.083 0.000 . 1 . . . . A 49 GLY CA . 30783 1 445 . 1 . 1 49 49 GLY N N 15 109.934 0.000 . 1 . . . . A 49 GLY N . 30783 1 446 . 1 . 1 50 50 ASP H H 1 8.644 0.004 . 1 . . . . A 50 ASP H . 30783 1 447 . 1 . 1 50 50 ASP HA H 1 5.216 0.004 . 1 . . . . A 50 ASP HA . 30783 1 448 . 1 . 1 50 50 ASP HB2 H 1 2.770 0.004 . 2 . . . . A 50 ASP HB2 . 30783 1 449 . 1 . 1 50 50 ASP HB3 H 1 2.846 0.003 . 2 . . . . A 50 ASP HB3 . 30783 1 450 . 1 . 1 50 50 ASP CA C 13 53.151 0.000 . 1 . . . . A 50 ASP CA . 30783 1 451 . 1 . 1 50 50 ASP CB C 13 41.078 0.000 . 1 . . . . A 50 ASP CB . 30783 1 452 . 1 . 1 50 50 ASP N N 15 118.966 0.000 . 1 . . . . A 50 ASP N . 30783 1 453 . 1 . 1 51 51 TYR H H 1 8.452 0.004 . 1 . . . . A 51 TYR H . 30783 1 454 . 1 . 1 51 51 TYR HA H 1 4.376 0.006 . 1 . . . . A 51 TYR HA . 30783 1 455 . 1 . 1 51 51 TYR HB2 H 1 2.742 0.004 . 2 . . . . A 51 TYR HB2 . 30783 1 456 . 1 . 1 51 51 TYR HB3 H 1 2.903 0.003 . 2 . . . . A 51 TYR HB3 . 30783 1 457 . 1 . 1 51 51 TYR HD1 H 1 6.941 0.004 . 3 . . . . A 51 TYR HD1 . 30783 1 458 . 1 . 1 51 51 TYR HD2 H 1 6.941 0.004 . 3 . . . . A 51 TYR HD2 . 30783 1 459 . 1 . 1 51 51 TYR HE1 H 1 6.652 0.000 . 3 . . . . A 51 TYR HE1 . 30783 1 460 . 1 . 1 51 51 TYR HE2 H 1 6.652 0.000 . 3 . . . . A 51 TYR HE2 . 30783 1 461 . 1 . 1 51 51 TYR CA C 13 58.297 0.000 . 1 . . . . A 51 TYR CA . 30783 1 462 . 1 . 1 51 51 TYR CB C 13 39.337 0.005 . 1 . . . . A 51 TYR CB . 30783 1 463 . 1 . 1 52 52 HIS H H 1 7.959 0.001 . 1 . . . . A 52 HIS H . 30783 1 464 . 1 . 1 52 52 HIS HA H 1 4.272 0.001 . 1 . . . . A 52 HIS HA . 30783 1 465 . 1 . 1 52 52 HIS HB2 H 1 3.047 0.005 . 2 . . . . A 52 HIS HB2 . 30783 1 466 . 1 . 1 52 52 HIS HB3 H 1 3.157 0.004 . 2 . . . . A 52 HIS HB3 . 30783 1 467 . 1 . 1 52 52 HIS HD2 H 1 7.138 0.000 . 1 . . . . A 52 HIS HD2 . 30783 1 468 . 1 . 1 52 52 HIS CA C 13 56.462 0.000 . 1 . . . . A 52 HIS CA . 30783 1 469 . 1 . 1 52 52 HIS CB C 13 29.570 0.018 . 1 . . . . A 52 HIS CB . 30783 1 470 . 1 . 1 52 52 HIS N N 15 122.946 0.000 . 1 . . . . A 52 HIS N . 30783 1 stop_ save_