data_30784 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30784 _Entry.Title ; NMR Solution Structure of plant defensin SlD26 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-04 _Entry.Accession_date 2020-08-04 _Entry.Last_release_date 2020-09-01 _Entry.Original_release_date 2020-09-01 _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 P. Harvey P. J. . . 30784 2 D. Craik D. J. . . 30784 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL PROTEIN' . 30784 'plant defensin' . 30784 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30784 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 93 30784 '15N chemical shifts' 39 30784 '1H chemical shifts' 265 30784 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-22 2020-08-04 update BMRB 'update entry citation' 30784 1 . . 2020-09-07 2020-08-04 original author 'original release' 30784 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7JNN 'BMRB Entry Tracking System' 30784 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30784 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32847065 _Citation.DOI 10.3390/jof6030145 _Citation.Full_citation . _Citation.Title ; Histidine-Rich Defensins from theSolanaceaeandBrasicaceaeAre Antifungal and Metal Binding Proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Fungi (Basel)' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2309-608X _Citation.Journal_CSD . _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 145 _Citation.Page_last 145 _Citation.Year 2020 _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. . . 30784 1 2 S. Vasa S. . . . 30784 1 3 P. Harvey P. J. . . 30784 1 4 T. Shafee T. M.A. . . 30784 1 5 B. Kerenga B. K. . . 30784 1 6 T. 'Soares da Costa' T. P. . . 30784 1 7 D. Craik D. J. . . 30784 1 8 R. Lowe R. G.T. . . 30784 1 9 M. Anderson M. A. . . 30784 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30784 _Assembly.ID 1 _Assembly.Name 'SlD26 plant defensin' _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 . . . . . . 30784 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 4 4 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . . . 30784 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 30784 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 30784 1 4 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 30784 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30784 _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 ; AKHCGKHSKSWNGKCFHKKC NHWCMEKEDAKYGSCSHGDC YCYYHC ; _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 46 _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 5444.244 _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 . 30784 1 2 . LYS . 30784 1 3 . HIS . 30784 1 4 . CYS . 30784 1 5 . GLY . 30784 1 6 . LYS . 30784 1 7 . HIS . 30784 1 8 . SER . 30784 1 9 . LYS . 30784 1 10 . SER . 30784 1 11 . TRP . 30784 1 12 . ASN . 30784 1 13 . GLY . 30784 1 14 . LYS . 30784 1 15 . CYS . 30784 1 16 . PHE . 30784 1 17 . HIS . 30784 1 18 . LYS . 30784 1 19 . LYS . 30784 1 20 . CYS . 30784 1 21 . ASN . 30784 1 22 . HIS . 30784 1 23 . TRP . 30784 1 24 . CYS . 30784 1 25 . MET . 30784 1 26 . GLU . 30784 1 27 . LYS . 30784 1 28 . GLU . 30784 1 29 . ASP . 30784 1 30 . ALA . 30784 1 31 . LYS . 30784 1 32 . TYR . 30784 1 33 . GLY . 30784 1 34 . SER . 30784 1 35 . CYS . 30784 1 36 . SER . 30784 1 37 . HIS . 30784 1 38 . GLY . 30784 1 39 . ASP . 30784 1 40 . CYS . 30784 1 41 . TYR . 30784 1 42 . CYS . 30784 1 43 . TYR . 30784 1 44 . TYR . 30784 1 45 . HIS . 30784 1 46 . CYS . 30784 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 30784 1 . LYS 2 2 30784 1 . HIS 3 3 30784 1 . CYS 4 4 30784 1 . GLY 5 5 30784 1 . LYS 6 6 30784 1 . HIS 7 7 30784 1 . SER 8 8 30784 1 . LYS 9 9 30784 1 . SER 10 10 30784 1 . TRP 11 11 30784 1 . ASN 12 12 30784 1 . GLY 13 13 30784 1 . LYS 14 14 30784 1 . CYS 15 15 30784 1 . PHE 16 16 30784 1 . HIS 17 17 30784 1 . LYS 18 18 30784 1 . LYS 19 19 30784 1 . CYS 20 20 30784 1 . ASN 21 21 30784 1 . HIS 22 22 30784 1 . TRP 23 23 30784 1 . CYS 24 24 30784 1 . MET 25 25 30784 1 . GLU 26 26 30784 1 . LYS 27 27 30784 1 . GLU 28 28 30784 1 . ASP 29 29 30784 1 . ALA 30 30 30784 1 . LYS 31 31 30784 1 . TYR 32 32 30784 1 . GLY 33 33 30784 1 . SER 34 34 30784 1 . CYS 35 35 30784 1 . SER 36 36 30784 1 . HIS 37 37 30784 1 . GLY 38 38 30784 1 . ASP 39 39 30784 1 . CYS 40 40 30784 1 . TYR 41 41 30784 1 . CYS 42 42 30784 1 . TYR 43 43 30784 1 . TYR 44 44 30784 1 . HIS 45 45 30784 1 . CYS 46 46 30784 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 30784 _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 . 4081 organism . 'Solanum lycopersicum' Tomato . . Eukaryota Viridiplantae Solanum lycopersicum . . . . . . . . . . . . . 30784 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 30784 _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 . . . . . . . . . . 30784 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30784 _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 . . . . 30784 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30784 _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 . . . . 30784 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 30784 _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 30784 1 pressure 1 . atm 30784 1 temperature 298 . K 30784 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30784 _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' . . 30784 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30784 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30784 _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 . . 30784 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30784 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30784 _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' . . 30784 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30784 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30784 _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' . . 30784 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30784 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 30784 _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 30784 _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 . . . 30784 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 30784 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30784 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30784 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30784 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30784 1 5 '2D 1H-1H ECOSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30784 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 30784 _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 protons . . . . ppm 0 internal indirect 0.251449530 . . . . . 30784 1 H 1 DSS protons . . . . ppm 0 internal direct 1.0 . . . . . 30784 1 N 15 DSS protons . . . . ppm 0 internal indirect 0.101329118 . . . . . 30784 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 30784 _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' . . . 30784 1 2 '2D 1H-1H NOESY' . . . 30784 1 3 '2D 1H-15N HSQC' . . . 30784 1 4 '2D 1H-13C HSQC aliphatic' . . . 30784 1 5 '2D 1H-1H ECOSY' . . . 30784 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 4.096 0.001 . 1 . . . . A 1 ALA HA . 30784 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.476 0.004 . . . . . . A 1 ALA HB1 . 30784 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.476 0.004 . . . . . . A 1 ALA HB2 . 30784 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.476 0.004 . . . . . . A 1 ALA HB3 . 30784 1 5 . 1 . 1 1 1 ALA CA C 13 51.537 0.000 . 1 . . . . A 1 ALA CA . 30784 1 6 . 1 . 1 1 1 ALA CB C 13 19.407 0.000 . 1 . . . . A 1 ALA CB . 30784 1 7 . 1 . 1 2 2 LYS H H 1 8.581 0.002 . 1 . . . . A 2 LYS H . 30784 1 8 . 1 . 1 2 2 LYS HA H 1 4.361 0.004 . 1 . . . . A 2 LYS HA . 30784 1 9 . 1 . 1 2 2 LYS HB2 H 1 1.744 0.002 . 2 . . . . A 2 LYS HB2 . 30784 1 10 . 1 . 1 2 2 LYS HB3 H 1 1.795 0.008 . 2 . . . . A 2 LYS HB3 . 30784 1 11 . 1 . 1 2 2 LYS HG2 H 1 1.418 0.004 . 2 . . . . A 2 LYS HG2 . 30784 1 12 . 1 . 1 2 2 LYS HG3 H 1 1.428 0.015 . 2 . . . . A 2 LYS HG3 . 30784 1 13 . 1 . 1 2 2 LYS HD2 H 1 1.697 0.009 . 2 . . . . A 2 LYS HD2 . 30784 1 14 . 1 . 1 2 2 LYS HD3 H 1 1.697 0.009 . 2 . . . . A 2 LYS HD3 . 30784 1 15 . 1 . 1 2 2 LYS HE2 H 1 3.000 0.000 . 2 . . . . A 2 LYS HE2 . 30784 1 16 . 1 . 1 2 2 LYS HE3 H 1 3.000 0.000 . 2 . . . . A 2 LYS HE3 . 30784 1 17 . 1 . 1 2 2 LYS CA C 13 56.467 0.000 . 1 . . . . A 2 LYS CA . 30784 1 18 . 1 . 1 2 2 LYS CB C 13 33.804 0.030 . 1 . . . . A 2 LYS CB . 30784 1 19 . 1 . 1 2 2 LYS CG C 13 25.036 0.000 . 1 . . . . A 2 LYS CG . 30784 1 20 . 1 . 1 2 2 LYS CD C 13 29.124 0.000 . 1 . . . . A 2 LYS CD . 30784 1 21 . 1 . 1 2 2 LYS N N 15 121.187 0.000 . 1 . . . . A 2 LYS N . 30784 1 22 . 1 . 1 3 3 HIS H H 1 8.631 0.003 . 1 . . . . A 3 HIS H . 30784 1 23 . 1 . 1 3 3 HIS HA H 1 5.274 0.002 . 1 . . . . A 3 HIS HA . 30784 1 24 . 1 . 1 3 3 HIS HB2 H 1 3.206 0.004 . 2 . . . . A 3 HIS HB2 . 30784 1 25 . 1 . 1 3 3 HIS HB3 H 1 3.206 0.004 . 2 . . . . A 3 HIS HB3 . 30784 1 26 . 1 . 1 3 3 HIS HD2 H 1 6.927 0.003 . 1 . . . . A 3 HIS HD2 . 30784 1 27 . 1 . 1 3 3 HIS HE1 H 1 8.553 0.000 . 1 . . . . A 3 HIS HE1 . 30784 1 28 . 1 . 1 3 3 HIS CA C 13 55.516 0.000 . 1 . . . . A 3 HIS CA . 30784 1 29 . 1 . 1 3 3 HIS CB C 13 31.407 0.000 . 1 . . . . A 3 HIS CB . 30784 1 30 . 1 . 1 3 3 HIS N N 15 119.111 0.000 . 1 . . . . A 3 HIS N . 30784 1 31 . 1 . 1 4 4 CYS H H 1 9.196 0.001 . 1 . . . . A 4 CYS H . 30784 1 32 . 1 . 1 4 4 CYS HA H 1 5.068 0.010 . 1 . . . . A 4 CYS HA . 30784 1 33 . 1 . 1 4 4 CYS HB2 H 1 3.012 0.005 . 2 . . . . A 4 CYS HB2 . 30784 1 34 . 1 . 1 4 4 CYS HB3 H 1 3.221 0.006 . 2 . . . . A 4 CYS HB3 . 30784 1 35 . 1 . 1 4 4 CYS CA C 13 58.609 0.000 . 1 . . . . A 4 CYS CA . 30784 1 36 . 1 . 1 4 4 CYS CB C 13 40.545 0.026 . 1 . . . . A 4 CYS CB . 30784 1 37 . 1 . 1 4 4 CYS N N 15 121.063 0.000 . 1 . . . . A 4 CYS N . 30784 1 38 . 1 . 1 5 5 GLY H H 1 8.913 0.001 . 1 . . . . A 5 GLY H . 30784 1 39 . 1 . 1 5 5 GLY HA2 H 1 2.876 0.004 . 2 . . . . A 5 GLY HA2 . 30784 1 40 . 1 . 1 5 5 GLY HA3 H 1 4.209 0.006 . 2 . . . . A 5 GLY HA3 . 30784 1 41 . 1 . 1 5 5 GLY CA C 13 44.566 0.007 . 1 . . . . A 5 GLY CA . 30784 1 42 . 1 . 1 5 5 GLY N N 15 112.952 0.000 . 1 . . . . A 5 GLY N . 30784 1 43 . 1 . 1 6 6 LYS H H 1 9.046 0.001 . 1 . . . . A 6 LYS H . 30784 1 44 . 1 . 1 6 6 LYS HA H 1 4.659 0.002 . 1 . . . . A 6 LYS HA . 30784 1 45 . 1 . 1 6 6 LYS HB2 H 1 1.756 0.005 . 2 . . . . A 6 LYS HB2 . 30784 1 46 . 1 . 1 6 6 LYS HB3 H 1 1.878 0.007 . 2 . . . . A 6 LYS HB3 . 30784 1 47 . 1 . 1 6 6 LYS HG2 H 1 1.388 0.004 . 2 . . . . A 6 LYS HG2 . 30784 1 48 . 1 . 1 6 6 LYS HG3 H 1 1.388 0.004 . 2 . . . . A 6 LYS HG3 . 30784 1 49 . 1 . 1 6 6 LYS HD2 H 1 1.537 0.001 . 2 . . . . A 6 LYS HD2 . 30784 1 50 . 1 . 1 6 6 LYS HD3 H 1 1.613 0.003 . 2 . . . . A 6 LYS HD3 . 30784 1 51 . 1 . 1 6 6 LYS HE2 H 1 2.806 0.000 . 2 . . . . A 6 LYS HE2 . 30784 1 52 . 1 . 1 6 6 LYS HE3 H 1 2.806 0.000 . 2 . . . . A 6 LYS HE3 . 30784 1 53 . 1 . 1 6 6 LYS CA C 13 54.635 0.000 . 1 . . . . A 6 LYS CA . 30784 1 54 . 1 . 1 6 6 LYS CB C 13 36.082 0.002 . 1 . . . . A 6 LYS CB . 30784 1 55 . 1 . 1 6 6 LYS CG C 13 24.286 0.000 . 1 . . . . A 6 LYS CG . 30784 1 56 . 1 . 1 6 6 LYS CD C 13 29.084 0.008 . 1 . . . . A 6 LYS CD . 30784 1 57 . 1 . 1 6 6 LYS N N 15 116.706 0.000 . 1 . . . . A 6 LYS N . 30784 1 58 . 1 . 1 7 7 HIS H H 1 8.990 0.004 . 1 . . . . A 7 HIS H . 30784 1 59 . 1 . 1 7 7 HIS HA H 1 3.541 0.005 . 1 . . . . A 7 HIS HA . 30784 1 60 . 1 . 1 7 7 HIS HB2 H 1 2.908 0.004 . 2 . . . . A 7 HIS HB2 . 30784 1 61 . 1 . 1 7 7 HIS HB3 H 1 2.980 0.007 . 2 . . . . A 7 HIS HB3 . 30784 1 62 . 1 . 1 7 7 HIS HD2 H 1 7.180 0.000 . 1 . . . . A 7 HIS HD2 . 30784 1 63 . 1 . 1 7 7 HIS HE1 H 1 8.648 0.000 . 1 . . . . A 7 HIS HE1 . 30784 1 64 . 1 . 1 7 7 HIS CA C 13 56.310 0.000 . 1 . . . . A 7 HIS CA . 30784 1 65 . 1 . 1 7 7 HIS CB C 13 28.259 0.000 . 1 . . . . A 7 HIS CB . 30784 1 66 . 1 . 1 7 7 HIS N N 15 130.943 0.000 . 1 . . . . A 7 HIS N . 30784 1 67 . 1 . 1 8 8 SER H H 1 8.566 0.002 . 1 . . . . A 8 SER H . 30784 1 68 . 1 . 1 8 8 SER HA H 1 4.630 0.004 . 1 . . . . A 8 SER HA . 30784 1 69 . 1 . 1 8 8 SER HB2 H 1 3.578 0.008 . 2 . . . . A 8 SER HB2 . 30784 1 70 . 1 . 1 8 8 SER HB3 H 1 3.939 0.009 . 2 . . . . A 8 SER HB3 . 30784 1 71 . 1 . 1 8 8 SER CA C 13 57.824 0.000 . 1 . . . . A 8 SER CA . 30784 1 72 . 1 . 1 8 8 SER CB C 13 63.454 0.008 . 1 . . . . A 8 SER CB . 30784 1 73 . 1 . 1 9 9 LYS H H 1 7.261 0.004 . 1 . . . . A 9 LYS H . 30784 1 74 . 1 . 1 9 9 LYS HA H 1 4.268 0.005 . 1 . . . . A 9 LYS HA . 30784 1 75 . 1 . 1 9 9 LYS HB2 H 1 1.789 0.000 . 2 . . . . A 9 LYS HB2 . 30784 1 76 . 1 . 1 9 9 LYS HB3 H 1 1.789 0.000 . 2 . . . . A 9 LYS HB3 . 30784 1 77 . 1 . 1 10 10 SER H H 1 8.261 0.002 . 1 . . . . A 10 SER H . 30784 1 78 . 1 . 1 10 10 SER HA H 1 4.610 0.005 . 1 . . . . A 10 SER HA . 30784 1 79 . 1 . 1 10 10 SER HB2 H 1 3.818 0.004 . 2 . . . . A 10 SER HB2 . 30784 1 80 . 1 . 1 10 10 SER HB3 H 1 4.155 0.015 . 2 . . . . A 10 SER HB3 . 30784 1 81 . 1 . 1 10 10 SER N N 15 111.893 0.000 . 1 . . . . A 10 SER N . 30784 1 82 . 1 . 1 11 11 TRP H H 1 8.328 0.001 . 1 . . . . A 11 TRP H . 30784 1 83 . 1 . 1 11 11 TRP HA H 1 3.445 0.007 . 1 . . . . A 11 TRP HA . 30784 1 84 . 1 . 1 11 11 TRP HB2 H 1 2.881 0.008 . 2 . . . . A 11 TRP HB2 . 30784 1 85 . 1 . 1 11 11 TRP HB3 H 1 2.881 0.008 . 2 . . . . A 11 TRP HB3 . 30784 1 86 . 1 . 1 11 11 TRP HD1 H 1 7.001 0.000 . 1 . . . . A 11 TRP HD1 . 30784 1 87 . 1 . 1 11 11 TRP HE1 H 1 9.053 0.001 . 1 . . . . A 11 TRP HE1 . 30784 1 88 . 1 . 1 11 11 TRP CA C 13 58.415 0.000 . 1 . . . . A 11 TRP CA . 30784 1 89 . 1 . 1 11 11 TRP CB C 13 28.424 0.000 . 1 . . . . A 11 TRP CB . 30784 1 90 . 1 . 1 11 11 TRP N N 15 124.822 0.000 . 1 . . . . A 11 TRP N . 30784 1 91 . 1 . 1 12 12 ASN HA H 1 4.640 0.002 . 1 . . . . A 12 ASN HA . 30784 1 92 . 1 . 1 12 12 ASN HB2 H 1 2.342 0.012 . 2 . . . . A 12 ASN HB2 . 30784 1 93 . 1 . 1 12 12 ASN HB3 H 1 2.379 0.011 . 2 . . . . A 12 ASN HB3 . 30784 1 94 . 1 . 1 12 12 ASN HD21 H 1 7.369 0.006 . 2 . . . . A 12 ASN HD21 . 30784 1 95 . 1 . 1 12 12 ASN HD22 H 1 6.766 0.007 . 2 . . . . A 12 ASN HD22 . 30784 1 96 . 1 . 1 12 12 ASN CA C 13 52.247 0.000 . 1 . . . . A 12 ASN CA . 30784 1 97 . 1 . 1 12 12 ASN CB C 13 41.526 0.000 . 1 . . . . A 12 ASN CB . 30784 1 98 . 1 . 1 12 12 ASN ND2 N 15 113.205 0.005 . 1 . . . . A 12 ASN ND2 . 30784 1 99 . 1 . 1 13 13 GLY H H 1 8.175 0.004 . 1 . . . . A 13 GLY H . 30784 1 100 . 1 . 1 13 13 GLY HA2 H 1 3.733 0.003 . 2 . . . . A 13 GLY HA2 . 30784 1 101 . 1 . 1 13 13 GLY HA3 H 1 4.064 0.002 . 2 . . . . A 13 GLY HA3 . 30784 1 102 . 1 . 1 13 13 GLY CA C 13 43.873 0.000 . 1 . . . . A 13 GLY CA . 30784 1 103 . 1 . 1 13 13 GLY N N 15 109.282 0.000 . 1 . . . . A 13 GLY N . 30784 1 104 . 1 . 1 14 14 LYS H H 1 8.408 0.002 . 1 . . . . A 14 LYS H . 30784 1 105 . 1 . 1 14 14 LYS HA H 1 4.204 0.002 . 1 . . . . A 14 LYS HA . 30784 1 106 . 1 . 1 14 14 LYS HB2 H 1 1.671 0.011 . 2 . . . . A 14 LYS HB2 . 30784 1 107 . 1 . 1 14 14 LYS HB3 H 1 1.779 0.002 . 2 . . . . A 14 LYS HB3 . 30784 1 108 . 1 . 1 14 14 LYS HG2 H 1 1.150 0.009 . 2 . . . . A 14 LYS HG2 . 30784 1 109 . 1 . 1 14 14 LYS HG3 H 1 1.359 0.002 . 2 . . . . A 14 LYS HG3 . 30784 1 110 . 1 . 1 14 14 LYS HE2 H 1 2.944 0.002 . 2 . . . . A 14 LYS HE2 . 30784 1 111 . 1 . 1 14 14 LYS HE3 H 1 2.944 0.002 . 2 . . . . A 14 LYS HE3 . 30784 1 112 . 1 . 1 14 14 LYS CB C 13 32.682 0.062 . 1 . . . . A 14 LYS CB . 30784 1 113 . 1 . 1 14 14 LYS CG C 13 24.853 0.009 . 1 . . . . A 14 LYS CG . 30784 1 114 . 1 . 1 14 14 LYS N N 15 121.492 0.000 . 1 . . . . A 14 LYS N . 30784 1 115 . 1 . 1 15 15 CYS H H 1 8.506 0.005 . 1 . . . . A 15 CYS H . 30784 1 116 . 1 . 1 15 15 CYS HA H 1 4.243 0.006 . 1 . . . . A 15 CYS HA . 30784 1 117 . 1 . 1 15 15 CYS HB2 H 1 2.460 0.006 . 2 . . . . A 15 CYS HB2 . 30784 1 118 . 1 . 1 15 15 CYS HB3 H 1 2.626 0.010 . 2 . . . . A 15 CYS HB3 . 30784 1 119 . 1 . 1 15 15 CYS CA C 13 56.830 0.000 . 1 . . . . A 15 CYS CA . 30784 1 120 . 1 . 1 15 15 CYS CB C 13 39.252 0.036 . 1 . . . . A 15 CYS CB . 30784 1 121 . 1 . 1 15 15 CYS N N 15 123.656 0.000 . 1 . . . . A 15 CYS N . 30784 1 122 . 1 . 1 16 16 PHE H H 1 6.725 0.009 . 1 . . . . A 16 PHE H . 30784 1 123 . 1 . 1 16 16 PHE HA H 1 4.912 0.007 . 1 . . . . A 16 PHE HA . 30784 1 124 . 1 . 1 16 16 PHE HB2 H 1 2.773 0.003 . 2 . . . . A 16 PHE HB2 . 30784 1 125 . 1 . 1 16 16 PHE HB3 H 1 3.560 0.005 . 2 . . . . A 16 PHE HB3 . 30784 1 126 . 1 . 1 16 16 PHE HD1 H 1 7.415 0.000 . 3 . . . . A 16 PHE HD1 . 30784 1 127 . 1 . 1 16 16 PHE HD2 H 1 7.415 0.000 . 3 . . . . A 16 PHE HD2 . 30784 1 128 . 1 . 1 16 16 PHE HE1 H 1 7.387 0.000 . 3 . . . . A 16 PHE HE1 . 30784 1 129 . 1 . 1 16 16 PHE HE2 H 1 7.387 0.000 . 3 . . . . A 16 PHE HE2 . 30784 1 130 . 1 . 1 16 16 PHE CA C 13 57.162 0.000 . 1 . . . . A 16 PHE CA . 30784 1 131 . 1 . 1 16 16 PHE CB C 13 42.631 0.004 . 1 . . . . A 16 PHE CB . 30784 1 132 . 1 . 1 16 16 PHE N N 15 114.702 0.000 . 1 . . . . A 16 PHE N . 30784 1 133 . 1 . 1 17 17 HIS HA H 1 4.137 0.005 . 1 . . . . A 17 HIS HA . 30784 1 134 . 1 . 1 17 17 HIS HB2 H 1 3.388 0.009 . 2 . . . . A 17 HIS HB2 . 30784 1 135 . 1 . 1 17 17 HIS HB3 H 1 3.464 0.002 . 2 . . . . A 17 HIS HB3 . 30784 1 136 . 1 . 1 17 17 HIS HD2 H 1 7.264 0.001 . 1 . . . . A 17 HIS HD2 . 30784 1 137 . 1 . 1 17 17 HIS HE1 H 1 8.630 0.000 . 1 . . . . A 17 HIS HE1 . 30784 1 138 . 1 . 1 17 17 HIS CA C 13 61.111 0.000 . 1 . . . . A 17 HIS CA . 30784 1 139 . 1 . 1 17 17 HIS CB C 13 30.021 0.018 . 1 . . . . A 17 HIS CB . 30784 1 140 . 1 . 1 18 18 LYS H H 1 9.223 0.003 . 1 . . . . A 18 LYS H . 30784 1 141 . 1 . 1 18 18 LYS HA H 1 4.059 0.005 . 1 . . . . A 18 LYS HA . 30784 1 142 . 1 . 1 18 18 LYS HB2 H 1 1.932 0.000 . 2 . . . . A 18 LYS HB2 . 30784 1 143 . 1 . 1 18 18 LYS HB3 H 1 2.016 0.002 . 2 . . . . A 18 LYS HB3 . 30784 1 144 . 1 . 1 18 18 LYS HG2 H 1 1.471 0.011 . 2 . . . . A 18 LYS HG2 . 30784 1 145 . 1 . 1 18 18 LYS HG3 H 1 1.631 0.011 . 2 . . . . A 18 LYS HG3 . 30784 1 146 . 1 . 1 18 18 LYS HD2 H 1 1.771 0.005 . 2 . . . . A 18 LYS HD2 . 30784 1 147 . 1 . 1 18 18 LYS HD3 H 1 1.771 0.005 . 2 . . . . A 18 LYS HD3 . 30784 1 148 . 1 . 1 18 18 LYS HE2 H 1 3.048 0.000 . 2 . . . . A 18 LYS HE2 . 30784 1 149 . 1 . 1 18 18 LYS HE3 H 1 3.048 0.000 . 2 . . . . A 18 LYS HE3 . 30784 1 150 . 1 . 1 18 18 LYS CA C 13 60.427 0.000 . 1 . . . . A 18 LYS CA . 30784 1 151 . 1 . 1 18 18 LYS CB C 13 32.193 0.020 . 1 . . . . A 18 LYS CB . 30784 1 152 . 1 . 1 18 18 LYS CG C 13 25.658 0.027 . 1 . . . . A 18 LYS CG . 30784 1 153 . 1 . 1 18 18 LYS CD C 13 29.430 0.000 . 1 . . . . A 18 LYS CD . 30784 1 154 . 1 . 1 18 18 LYS N N 15 119.362 0.000 . 1 . . . . A 18 LYS N . 30784 1 155 . 1 . 1 19 19 LYS H H 1 7.256 0.005 . 1 . . . . A 19 LYS H . 30784 1 156 . 1 . 1 19 19 LYS HA H 1 4.381 0.006 . 1 . . . . A 19 LYS HA . 30784 1 157 . 1 . 1 19 19 LYS HB2 H 1 2.007 0.013 . 2 . . . . A 19 LYS HB2 . 30784 1 158 . 1 . 1 19 19 LYS HB3 H 1 2.170 0.002 . 2 . . . . A 19 LYS HB3 . 30784 1 159 . 1 . 1 19 19 LYS HG2 H 1 1.580 0.004 . 2 . . . . A 19 LYS HG2 . 30784 1 160 . 1 . 1 19 19 LYS HG3 H 1 1.766 0.011 . 2 . . . . A 19 LYS HG3 . 30784 1 161 . 1 . 1 19 19 LYS HD2 H 1 1.855 0.000 . 2 . . . . A 19 LYS HD2 . 30784 1 162 . 1 . 1 19 19 LYS HD3 H 1 1.855 0.000 . 2 . . . . A 19 LYS HD3 . 30784 1 163 . 1 . 1 19 19 LYS HE2 H 1 2.872 0.000 . 2 . . . . A 19 LYS HE2 . 30784 1 164 . 1 . 1 19 19 LYS HE3 H 1 2.927 0.000 . 2 . . . . A 19 LYS HE3 . 30784 1 165 . 1 . 1 19 19 LYS CA C 13 59.423 0.000 . 1 . . . . A 19 LYS CA . 30784 1 166 . 1 . 1 19 19 LYS CB C 13 34.032 0.002 . 1 . . . . A 19 LYS CB . 30784 1 167 . 1 . 1 19 19 LYS CG C 13 25.853 0.004 . 1 . . . . A 19 LYS CG . 30784 1 168 . 1 . 1 19 19 LYS CD C 13 29.598 0.000 . 1 . . . . A 19 LYS CD . 30784 1 169 . 1 . 1 19 19 LYS N N 15 118.169 0.000 . 1 . . . . A 19 LYS N . 30784 1 170 . 1 . 1 20 20 CYS H H 1 8.359 0.003 . 1 . . . . A 20 CYS H . 30784 1 171 . 1 . 1 20 20 CYS HA H 1 4.246 0.006 . 1 . . . . A 20 CYS HA . 30784 1 172 . 1 . 1 20 20 CYS HB2 H 1 2.379 0.003 . 2 . . . . A 20 CYS HB2 . 30784 1 173 . 1 . 1 20 20 CYS HB3 H 1 2.379 0.003 . 2 . . . . A 20 CYS HB3 . 30784 1 174 . 1 . 1 20 20 CYS N N 15 119.533 0.000 . 1 . . . . A 20 CYS N . 30784 1 175 . 1 . 1 21 21 ASN H H 1 8.602 0.003 . 1 . . . . A 21 ASN H . 30784 1 176 . 1 . 1 21 21 ASN HA H 1 4.103 0.006 . 1 . . . . A 21 ASN HA . 30784 1 177 . 1 . 1 21 21 ASN HB2 H 1 2.847 0.005 . 2 . . . . A 21 ASN HB2 . 30784 1 178 . 1 . 1 21 21 ASN HB3 H 1 2.847 0.005 . 2 . . . . A 21 ASN HB3 . 30784 1 179 . 1 . 1 21 21 ASN HD21 H 1 7.781 0.006 . 2 . . . . A 21 ASN HD21 . 30784 1 180 . 1 . 1 21 21 ASN HD22 H 1 6.700 0.011 . 2 . . . . A 21 ASN HD22 . 30784 1 181 . 1 . 1 21 21 ASN CA C 13 57.970 0.000 . 1 . . . . A 21 ASN CA . 30784 1 182 . 1 . 1 21 21 ASN CB C 13 39.166 0.000 . 1 . . . . A 21 ASN CB . 30784 1 183 . 1 . 1 21 21 ASN N N 15 118.096 0.000 . 1 . . . . A 21 ASN N . 30784 1 184 . 1 . 1 21 21 ASN ND2 N 15 113.730 0.018 . 1 . . . . A 21 ASN ND2 . 30784 1 185 . 1 . 1 22 22 HIS H H 1 8.108 0.004 . 1 . . . . A 22 HIS H . 30784 1 186 . 1 . 1 22 22 HIS HA H 1 4.338 0.002 . 1 . . . . A 22 HIS HA . 30784 1 187 . 1 . 1 22 22 HIS HB2 H 1 3.459 0.003 . 2 . . . . A 22 HIS HB2 . 30784 1 188 . 1 . 1 22 22 HIS HB3 H 1 3.459 0.003 . 2 . . . . A 22 HIS HB3 . 30784 1 189 . 1 . 1 22 22 HIS HD2 H 1 7.501 0.002 . 1 . . . . A 22 HIS HD2 . 30784 1 190 . 1 . 1 22 22 HIS HE1 H 1 8.671 0.000 . 1 . . . . A 22 HIS HE1 . 30784 1 191 . 1 . 1 22 22 HIS CA C 13 55.659 0.000 . 1 . . . . A 22 HIS CA . 30784 1 192 . 1 . 1 22 22 HIS CB C 13 28.555 0.000 . 1 . . . . A 22 HIS CB . 30784 1 193 . 1 . 1 22 22 HIS N N 15 115.106 0.000 . 1 . . . . A 22 HIS N . 30784 1 194 . 1 . 1 23 23 TRP H H 1 8.851 0.002 . 1 . . . . A 23 TRP H . 30784 1 195 . 1 . 1 23 23 TRP HA H 1 4.222 0.002 . 1 . . . . A 23 TRP HA . 30784 1 196 . 1 . 1 23 23 TRP HB2 H 1 3.727 0.005 . 2 . . . . A 23 TRP HB2 . 30784 1 197 . 1 . 1 23 23 TRP HB3 H 1 3.869 0.007 . 2 . . . . A 23 TRP HB3 . 30784 1 198 . 1 . 1 23 23 TRP HD1 H 1 7.270 0.001 . 1 . . . . A 23 TRP HD1 . 30784 1 199 . 1 . 1 23 23 TRP HE1 H 1 10.445 0.004 . 1 . . . . A 23 TRP HE1 . 30784 1 200 . 1 . 1 23 23 TRP CB C 13 29.608 0.001 . 1 . . . . A 23 TRP CB . 30784 1 201 . 1 . 1 23 23 TRP N N 15 121.578 0.000 . 1 . . . . A 23 TRP N . 30784 1 202 . 1 . 1 24 24 CYS H H 1 9.045 0.003 . 1 . . . . A 24 CYS H . 30784 1 203 . 1 . 1 24 24 CYS HA H 1 4.195 0.001 . 1 . . . . A 24 CYS HA . 30784 1 204 . 1 . 1 24 24 CYS HB2 H 1 2.453 0.005 . 2 . . . . A 24 CYS HB2 . 30784 1 205 . 1 . 1 24 24 CYS HB3 H 1 2.719 0.003 . 2 . . . . A 24 CYS HB3 . 30784 1 206 . 1 . 1 24 24 CYS CB C 13 35.538 0.010 . 1 . . . . A 24 CYS CB . 30784 1 207 . 1 . 1 24 24 CYS N N 15 121.487 0.000 . 1 . . . . A 24 CYS N . 30784 1 208 . 1 . 1 25 25 MET H H 1 7.919 0.004 . 1 . . . . A 25 MET H . 30784 1 209 . 1 . 1 25 25 MET HA H 1 4.256 0.002 . 1 . . . . A 25 MET HA . 30784 1 210 . 1 . 1 25 25 MET HB2 H 1 2.202 0.004 . 2 . . . . A 25 MET HB2 . 30784 1 211 . 1 . 1 25 25 MET HB3 H 1 2.201 0.004 . 2 . . . . A 25 MET HB3 . 30784 1 212 . 1 . 1 25 25 MET HG2 H 1 2.635 0.001 . 2 . . . . A 25 MET HG2 . 30784 1 213 . 1 . 1 25 25 MET HG3 H 1 2.635 0.001 . 2 . . . . A 25 MET HG3 . 30784 1 214 . 1 . 1 25 25 MET CA C 13 59.298 0.000 . 1 . . . . A 25 MET CA . 30784 1 215 . 1 . 1 25 25 MET CB C 13 31.343 0.000 . 1 . . . . A 25 MET CB . 30784 1 216 . 1 . 1 25 25 MET CG C 13 31.370 0.000 . 1 . . . . A 25 MET CG . 30784 1 217 . 1 . 1 25 25 MET N N 15 117.407 0.000 . 1 . . . . A 25 MET N . 30784 1 218 . 1 . 1 26 26 GLU H H 1 8.526 0.001 . 1 . . . . A 26 GLU H . 30784 1 219 . 1 . 1 26 26 GLU HA H 1 4.164 0.003 . 1 . . . . A 26 GLU HA . 30784 1 220 . 1 . 1 26 26 GLU HB2 H 1 1.878 0.002 . 2 . . . . A 26 GLU HB2 . 30784 1 221 . 1 . 1 26 26 GLU HB3 H 1 1.878 0.002 . 2 . . . . A 26 GLU HB3 . 30784 1 222 . 1 . 1 26 26 GLU HG2 H 1 2.243 0.007 . 2 . . . . A 26 GLU HG2 . 30784 1 223 . 1 . 1 26 26 GLU HG3 H 1 2.295 0.003 . 2 . . . . A 26 GLU HG3 . 30784 1 224 . 1 . 1 26 26 GLU CA C 13 58.229 0.000 . 1 . . . . A 26 GLU CA . 30784 1 225 . 1 . 1 26 26 GLU CB C 13 30.014 0.000 . 1 . . . . A 26 GLU CB . 30784 1 226 . 1 . 1 26 26 GLU CG C 13 35.657 0.011 . 1 . . . . A 26 GLU CG . 30784 1 227 . 1 . 1 26 26 GLU N N 15 116.148 0.000 . 1 . . . . A 26 GLU N . 30784 1 228 . 1 . 1 27 27 LYS H H 1 8.582 0.004 . 1 . . . . A 27 LYS H . 30784 1 229 . 1 . 1 27 27 LYS HA H 1 4.336 0.006 . 1 . . . . A 27 LYS HA . 30784 1 230 . 1 . 1 27 27 LYS HB2 H 1 1.090 0.001 . 2 . . . . A 27 LYS HB2 . 30784 1 231 . 1 . 1 27 27 LYS HB3 H 1 1.234 0.002 . 2 . . . . A 27 LYS HB3 . 30784 1 232 . 1 . 1 27 27 LYS HG2 H 1 0.109 0.003 . 2 . . . . A 27 LYS HG2 . 30784 1 233 . 1 . 1 27 27 LYS HG3 H 1 0.706 0.015 . 2 . . . . A 27 LYS HG3 . 30784 1 234 . 1 . 1 27 27 LYS HD2 H 1 0.898 0.003 . 2 . . . . A 27 LYS HD2 . 30784 1 235 . 1 . 1 27 27 LYS HD3 H 1 1.091 0.001 . 2 . . . . A 27 LYS HD3 . 30784 1 236 . 1 . 1 27 27 LYS HE2 H 1 2.496 0.001 . 2 . . . . A 27 LYS HE2 . 30784 1 237 . 1 . 1 27 27 LYS HE3 H 1 2.496 0.001 . 2 . . . . A 27 LYS HE3 . 30784 1 238 . 1 . 1 27 27 LYS CA C 13 59.718 0.000 . 1 . . . . A 27 LYS CA . 30784 1 239 . 1 . 1 27 27 LYS CB C 13 32.328 0.012 . 1 . . . . A 27 LYS CB . 30784 1 240 . 1 . 1 27 27 LYS CG C 13 23.921 0.003 . 1 . . . . A 27 LYS CG . 30784 1 241 . 1 . 1 27 27 LYS CD C 13 27.552 0.008 . 1 . . . . A 27 LYS CD . 30784 1 242 . 1 . 1 27 27 LYS CE C 13 41.787 0.021 . 1 . . . . A 27 LYS CE . 30784 1 243 . 1 . 1 27 27 LYS N N 15 115.073 0.000 . 1 . . . . A 27 LYS N . 30784 1 244 . 1 . 1 28 28 GLU H H 1 6.727 0.002 . 1 . . . . A 28 GLU H . 30784 1 245 . 1 . 1 28 28 GLU HA H 1 4.835 0.005 . 1 . . . . A 28 GLU HA . 30784 1 246 . 1 . 1 28 28 GLU HB2 H 1 2.303 0.011 . 2 . . . . A 28 GLU HB2 . 30784 1 247 . 1 . 1 28 28 GLU HB3 H 1 2.598 0.010 . 2 . . . . A 28 GLU HB3 . 30784 1 248 . 1 . 1 28 28 GLU HG2 H 1 1.985 0.000 . 2 . . . . A 28 GLU HG2 . 30784 1 249 . 1 . 1 28 28 GLU HG3 H 1 2.155 0.000 . 2 . . . . A 28 GLU HG3 . 30784 1 250 . 1 . 1 28 28 GLU CA C 13 55.560 0.000 . 1 . . . . A 28 GLU CA . 30784 1 251 . 1 . 1 28 28 GLU CB C 13 29.580 0.041 . 1 . . . . A 28 GLU CB . 30784 1 252 . 1 . 1 28 28 GLU CG C 13 34.363 0.000 . 1 . . . . A 28 GLU CG . 30784 1 253 . 1 . 1 29 29 ASP H H 1 7.934 0.001 . 1 . . . . A 29 ASP H . 30784 1 254 . 1 . 1 29 29 ASP HA H 1 4.539 0.002 . 1 . . . . A 29 ASP HA . 30784 1 255 . 1 . 1 29 29 ASP HB2 H 1 2.772 0.000 . 2 . . . . A 29 ASP HB2 . 30784 1 256 . 1 . 1 29 29 ASP HB3 H 1 3.237 0.001 . 2 . . . . A 29 ASP HB3 . 30784 1 257 . 1 . 1 29 29 ASP CA C 13 55.077 0.000 . 1 . . . . A 29 ASP CA . 30784 1 258 . 1 . 1 29 29 ASP CB C 13 38.208 0.033 . 1 . . . . A 29 ASP CB . 30784 1 259 . 1 . 1 30 30 ALA H H 1 7.912 0.003 . 1 . . . . A 30 ALA H . 30784 1 260 . 1 . 1 30 30 ALA HA H 1 4.170 0.003 . 1 . . . . A 30 ALA HA . 30784 1 261 . 1 . 1 30 30 ALA HB1 H 1 0.800 0.005 . . . . . . A 30 ALA HB1 . 30784 1 262 . 1 . 1 30 30 ALA HB2 H 1 0.800 0.005 . . . . . . A 30 ALA HB2 . 30784 1 263 . 1 . 1 30 30 ALA HB3 H 1 0.800 0.005 . . . . . . A 30 ALA HB3 . 30784 1 264 . 1 . 1 30 30 ALA CA C 13 50.740 0.000 . 1 . . . . A 30 ALA CA . 30784 1 265 . 1 . 1 30 30 ALA CB C 13 21.603 0.000 . 1 . . . . A 30 ALA CB . 30784 1 266 . 1 . 1 30 30 ALA N N 15 119.609 0.000 . 1 . . . . A 30 ALA N . 30784 1 267 . 1 . 1 31 31 LYS H H 1 8.301 0.003 . 1 . . . . A 31 LYS H . 30784 1 268 . 1 . 1 31 31 LYS HA H 1 4.235 0.002 . 1 . . . . A 31 LYS HA . 30784 1 269 . 1 . 1 31 31 LYS HB2 H 1 1.634 0.001 . 2 . . . . A 31 LYS HB2 . 30784 1 270 . 1 . 1 31 31 LYS HB3 H 1 1.901 0.003 . 2 . . . . A 31 LYS HB3 . 30784 1 271 . 1 . 1 31 31 LYS HG2 H 1 1.621 0.011 . 2 . . . . A 31 LYS HG2 . 30784 1 272 . 1 . 1 31 31 LYS HG3 H 1 1.621 0.011 . 2 . . . . A 31 LYS HG3 . 30784 1 273 . 1 . 1 31 31 LYS HD2 H 1 1.743 0.002 . 2 . . . . A 31 LYS HD2 . 30784 1 274 . 1 . 1 31 31 LYS HD3 H 1 1.743 0.002 . 2 . . . . A 31 LYS HD3 . 30784 1 275 . 1 . 1 31 31 LYS HE2 H 1 3.099 0.000 . 2 . . . . A 31 LYS HE2 . 30784 1 276 . 1 . 1 31 31 LYS HE3 H 1 3.099 0.000 . 2 . . . . A 31 LYS HE3 . 30784 1 277 . 1 . 1 31 31 LYS CA C 13 59.069 0.000 . 1 . . . . A 31 LYS CA . 30784 1 278 . 1 . 1 31 31 LYS CB C 13 32.378 0.012 . 1 . . . . A 31 LYS CB . 30784 1 279 . 1 . 1 31 31 LYS CG C 13 24.508 0.000 . 1 . . . . A 31 LYS CG . 30784 1 280 . 1 . 1 31 31 LYS CD C 13 28.002 0.000 . 1 . . . . A 31 LYS CD . 30784 1 281 . 1 . 1 31 31 LYS N N 15 117.289 0.000 . 1 . . . . A 31 LYS N . 30784 1 282 . 1 . 1 32 32 TYR H H 1 7.215 0.005 . 1 . . . . A 32 TYR H . 30784 1 283 . 1 . 1 32 32 TYR HA H 1 4.761 0.005 . 1 . . . . A 32 TYR HA . 30784 1 284 . 1 . 1 32 32 TYR HB2 H 1 3.209 0.006 . 2 . . . . A 32 TYR HB2 . 30784 1 285 . 1 . 1 32 32 TYR HB3 H 1 3.487 0.002 . 2 . . . . A 32 TYR HB3 . 30784 1 286 . 1 . 1 32 32 TYR HD1 H 1 6.511 0.001 . 3 . . . . A 32 TYR HD1 . 30784 1 287 . 1 . 1 32 32 TYR HD2 H 1 6.511 0.001 . 3 . . . . A 32 TYR HD2 . 30784 1 288 . 1 . 1 32 32 TYR HE1 H 1 5.775 0.008 . 3 . . . . A 32 TYR HE1 . 30784 1 289 . 1 . 1 32 32 TYR HE2 H 1 5.775 0.008 . 3 . . . . A 32 TYR HE2 . 30784 1 290 . 1 . 1 32 32 TYR CA C 13 56.701 0.000 . 1 . . . . A 32 TYR CA . 30784 1 291 . 1 . 1 32 32 TYR CB C 13 38.304 0.053 . 1 . . . . A 32 TYR CB . 30784 1 292 . 1 . 1 32 32 TYR N N 15 107.845 0.000 . 1 . . . . A 32 TYR N . 30784 1 293 . 1 . 1 33 33 GLY H H 1 9.753 0.003 . 1 . . . . A 33 GLY H . 30784 1 294 . 1 . 1 33 33 GLY HA2 H 1 3.925 0.013 . 2 . . . . A 33 GLY HA2 . 30784 1 295 . 1 . 1 33 33 GLY HA3 H 1 5.680 0.010 . 2 . . . . A 33 GLY HA3 . 30784 1 296 . 1 . 1 33 33 GLY CA C 13 45.763 0.009 . 1 . . . . A 33 GLY CA . 30784 1 297 . 1 . 1 33 33 GLY N N 15 108.203 0.000 . 1 . . . . A 33 GLY N . 30784 1 298 . 1 . 1 34 34 SER H H 1 9.463 0.002 . 1 . . . . A 34 SER H . 30784 1 299 . 1 . 1 34 34 SER HA H 1 4.483 0.006 . 1 . . . . A 34 SER HA . 30784 1 300 . 1 . 1 34 34 SER HB2 H 1 3.872 0.003 . 2 . . . . A 34 SER HB2 . 30784 1 301 . 1 . 1 34 34 SER HB3 H 1 3.872 0.003 . 2 . . . . A 34 SER HB3 . 30784 1 302 . 1 . 1 34 34 SER CA C 13 57.899 0.000 . 1 . . . . A 34 SER CA . 30784 1 303 . 1 . 1 34 34 SER CB C 13 65.228 0.000 . 1 . . . . A 34 SER CB . 30784 1 304 . 1 . 1 35 35 CYS H H 1 8.980 0.006 . 1 . . . . A 35 CYS H . 30784 1 305 . 1 . 1 35 35 CYS HA H 1 5.587 0.003 . 1 . . . . A 35 CYS HA . 30784 1 306 . 1 . 1 35 35 CYS HB2 H 1 2.772 0.013 . 2 . . . . A 35 CYS HB2 . 30784 1 307 . 1 . 1 35 35 CYS HB3 H 1 2.936 0.012 . 2 . . . . A 35 CYS HB3 . 30784 1 308 . 1 . 1 35 35 CYS CA C 13 53.670 0.000 . 1 . . . . A 35 CYS CA . 30784 1 309 . 1 . 1 35 35 CYS CB C 13 40.878 0.013 . 1 . . . . A 35 CYS CB . 30784 1 310 . 1 . 1 35 35 CYS N N 15 121.896 0.000 . 1 . . . . A 35 CYS N . 30784 1 311 . 1 . 1 36 36 SER H H 1 9.465 0.001 . 1 . . . . A 36 SER H . 30784 1 312 . 1 . 1 36 36 SER HA H 1 4.498 0.006 . 1 . . . . A 36 SER HA . 30784 1 313 . 1 . 1 36 36 SER HB2 H 1 3.467 0.010 . 2 . . . . A 36 SER HB2 . 30784 1 314 . 1 . 1 36 36 SER HB3 H 1 3.467 0.010 . 2 . . . . A 36 SER HB3 . 30784 1 315 . 1 . 1 36 36 SER CA C 13 57.982 0.000 . 1 . . . . A 36 SER CA . 30784 1 316 . 1 . 1 36 36 SER CB C 13 64.270 0.000 . 1 . . . . A 36 SER CB . 30784 1 317 . 1 . 1 37 37 HIS H H 1 9.396 0.001 . 1 . . . . A 37 HIS H . 30784 1 318 . 1 . 1 37 37 HIS HA H 1 4.281 0.004 . 1 . . . . A 37 HIS HA . 30784 1 319 . 1 . 1 37 37 HIS HB2 H 1 3.392 0.007 . 2 . . . . A 37 HIS HB2 . 30784 1 320 . 1 . 1 37 37 HIS HB3 H 1 3.451 0.005 . 2 . . . . A 37 HIS HB3 . 30784 1 321 . 1 . 1 37 37 HIS HD2 H 1 7.290 0.015 . 1 . . . . A 37 HIS HD2 . 30784 1 322 . 1 . 1 37 37 HIS HE1 H 1 8.570 0.000 . 1 . . . . A 37 HIS HE1 . 30784 1 323 . 1 . 1 37 37 HIS CB C 13 27.027 0.003 . 1 . . . . A 37 HIS CB . 30784 1 324 . 1 . 1 37 37 HIS N N 15 124.610 0.000 . 1 . . . . A 37 HIS N . 30784 1 325 . 1 . 1 38 38 GLY H H 1 8.786 0.002 . 1 . . . . A 38 GLY H . 30784 1 326 . 1 . 1 38 38 GLY HA2 H 1 3.690 0.004 . 2 . . . . A 38 GLY HA2 . 30784 1 327 . 1 . 1 38 38 GLY HA3 H 1 4.285 0.004 . 2 . . . . A 38 GLY HA3 . 30784 1 328 . 1 . 1 38 38 GLY CA C 13 45.309 0.000 . 1 . . . . A 38 GLY CA . 30784 1 329 . 1 . 1 38 38 GLY N N 15 104.260 0.000 . 1 . . . . A 38 GLY N . 30784 1 330 . 1 . 1 39 39 ASP H H 1 8.074 0.004 . 1 . . . . A 39 ASP H . 30784 1 331 . 1 . 1 39 39 ASP HA H 1 5.008 0.006 . 1 . . . . A 39 ASP HA . 30784 1 332 . 1 . 1 39 39 ASP HB2 H 1 2.295 0.004 . 2 . . . . A 39 ASP HB2 . 30784 1 333 . 1 . 1 39 39 ASP HB3 H 1 2.757 0.006 . 2 . . . . A 39 ASP HB3 . 30784 1 334 . 1 . 1 39 39 ASP CA C 13 52.350 0.000 . 1 . . . . A 39 ASP CA . 30784 1 335 . 1 . 1 39 39 ASP CB C 13 43.401 0.003 . 1 . . . . A 39 ASP CB . 30784 1 336 . 1 . 1 39 39 ASP N N 15 120.889 0.000 . 1 . . . . A 39 ASP N . 30784 1 337 . 1 . 1 40 40 CYS H H 1 8.660 0.003 . 1 . . . . A 40 CYS H . 30784 1 338 . 1 . 1 40 40 CYS HA H 1 4.699 0.013 . 1 . . . . A 40 CYS HA . 30784 1 339 . 1 . 1 40 40 CYS HB2 H 1 1.750 0.000 . 2 . . . . A 40 CYS HB2 . 30784 1 340 . 1 . 1 40 40 CYS HB3 H 1 2.057 0.003 . 2 . . . . A 40 CYS HB3 . 30784 1 341 . 1 . 1 40 40 CYS CA C 13 54.802 0.000 . 1 . . . . A 40 CYS CA . 30784 1 342 . 1 . 1 40 40 CYS N N 15 116.953 0.000 . 1 . . . . A 40 CYS N . 30784 1 343 . 1 . 1 41 41 TYR H H 1 8.994 0.004 . 1 . . . . A 41 TYR H . 30784 1 344 . 1 . 1 41 41 TYR HA H 1 4.633 0.008 . 1 . . . . A 41 TYR HA . 30784 1 345 . 1 . 1 41 41 TYR HB2 H 1 2.099 0.005 . 2 . . . . A 41 TYR HB2 . 30784 1 346 . 1 . 1 41 41 TYR HB3 H 1 3.087 0.008 . 2 . . . . A 41 TYR HB3 . 30784 1 347 . 1 . 1 41 41 TYR HD1 H 1 6.742 0.000 . 3 . . . . A 41 TYR HD1 . 30784 1 348 . 1 . 1 41 41 TYR HD2 H 1 6.742 0.000 . 3 . . . . A 41 TYR HD2 . 30784 1 349 . 1 . 1 41 41 TYR HE1 H 1 6.668 0.001 . 3 . . . . A 41 TYR HE1 . 30784 1 350 . 1 . 1 41 41 TYR HE2 H 1 6.668 0.001 . 3 . . . . A 41 TYR HE2 . 30784 1 351 . 1 . 1 41 41 TYR CB C 13 41.282 0.011 . 1 . . . . A 41 TYR CB . 30784 1 352 . 1 . 1 41 41 TYR N N 15 123.110 0.000 . 1 . . . . A 41 TYR N . 30784 1 353 . 1 . 1 42 42 CYS H H 1 8.653 0.005 . 1 . . . . A 42 CYS H . 30784 1 354 . 1 . 1 42 42 CYS HA H 1 5.232 0.003 . 1 . . . . A 42 CYS HA . 30784 1 355 . 1 . 1 42 42 CYS HB2 H 1 2.726 0.008 . 2 . . . . A 42 CYS HB2 . 30784 1 356 . 1 . 1 42 42 CYS HB3 H 1 2.843 0.010 . 2 . . . . A 42 CYS HB3 . 30784 1 357 . 1 . 1 42 42 CYS CA C 13 50.631 0.000 . 1 . . . . A 42 CYS CA . 30784 1 358 . 1 . 1 42 42 CYS CB C 13 37.120 0.014 . 1 . . . . A 42 CYS CB . 30784 1 359 . 1 . 1 42 42 CYS N N 15 120.042 0.000 . 1 . . . . A 42 CYS N . 30784 1 360 . 1 . 1 43 43 TYR H H 1 8.470 0.003 . 1 . . . . A 43 TYR H . 30784 1 361 . 1 . 1 43 43 TYR HA H 1 4.832 0.012 . 1 . . . . A 43 TYR HA . 30784 1 362 . 1 . 1 43 43 TYR HB2 H 1 1.008 0.002 . 2 . . . . A 43 TYR HB2 . 30784 1 363 . 1 . 1 43 43 TYR HB3 H 1 1.966 0.006 . 2 . . . . A 43 TYR HB3 . 30784 1 364 . 1 . 1 43 43 TYR HD1 H 1 6.563 0.003 . 3 . . . . A 43 TYR HD1 . 30784 1 365 . 1 . 1 43 43 TYR HD2 H 1 6.563 0.003 . 3 . . . . A 43 TYR HD2 . 30784 1 366 . 1 . 1 43 43 TYR HE1 H 1 6.663 0.000 . 3 . . . . A 43 TYR HE1 . 30784 1 367 . 1 . 1 43 43 TYR HE2 H 1 6.663 0.000 . 3 . . . . A 43 TYR HE2 . 30784 1 368 . 1 . 1 43 43 TYR CA C 13 58.115 0.000 . 1 . . . . A 43 TYR CA . 30784 1 369 . 1 . 1 43 43 TYR CB C 13 40.350 0.021 . 1 . . . . A 43 TYR CB . 30784 1 370 . 1 . 1 43 43 TYR N N 15 119.985 0.000 . 1 . . . . A 43 TYR N . 30784 1 371 . 1 . 1 44 44 TYR H H 1 8.365 0.002 . 1 . . . . A 44 TYR H . 30784 1 372 . 1 . 1 44 44 TYR HA H 1 4.705 0.007 . 1 . . . . A 44 TYR HA . 30784 1 373 . 1 . 1 44 44 TYR HB2 H 1 2.676 0.002 . 2 . . . . A 44 TYR HB2 . 30784 1 374 . 1 . 1 44 44 TYR HB3 H 1 3.368 0.005 . 2 . . . . A 44 TYR HB3 . 30784 1 375 . 1 . 1 44 44 TYR HD1 H 1 7.209 0.002 . 3 . . . . A 44 TYR HD1 . 30784 1 376 . 1 . 1 44 44 TYR HD2 H 1 7.209 0.002 . 3 . . . . A 44 TYR HD2 . 30784 1 377 . 1 . 1 44 44 TYR HE1 H 1 6.686 0.003 . 3 . . . . A 44 TYR HE1 . 30784 1 378 . 1 . 1 44 44 TYR HE2 H 1 6.686 0.003 . 3 . . . . A 44 TYR HE2 . 30784 1 379 . 1 . 1 44 44 TYR CA C 13 57.029 0.000 . 1 . . . . A 44 TYR CA . 30784 1 380 . 1 . 1 44 44 TYR CB C 13 42.439 0.002 . 1 . . . . A 44 TYR CB . 30784 1 381 . 1 . 1 44 44 TYR N N 15 119.543 0.000 . 1 . . . . A 44 TYR N . 30784 1 382 . 1 . 1 45 45 HIS H H 1 9.326 0.002 . 1 . . . . A 45 HIS H . 30784 1 383 . 1 . 1 45 45 HIS HA H 1 4.757 0.005 . 1 . . . . A 45 HIS HA . 30784 1 384 . 1 . 1 45 45 HIS HB2 H 1 3.384 0.001 . 2 . . . . A 45 HIS HB2 . 30784 1 385 . 1 . 1 45 45 HIS HB3 H 1 3.384 0.001 . 2 . . . . A 45 HIS HB3 . 30784 1 386 . 1 . 1 45 45 HIS HD2 H 1 7.433 0.002 . 1 . . . . A 45 HIS HD2 . 30784 1 387 . 1 . 1 45 45 HIS HE1 H 1 8.649 0.000 . 1 . . . . A 45 HIS HE1 . 30784 1 388 . 1 . 1 45 45 HIS CA C 13 56.648 0.000 . 1 . . . . A 45 HIS CA . 30784 1 389 . 1 . 1 45 45 HIS CB C 13 28.522 0.000 . 1 . . . . A 45 HIS CB . 30784 1 390 . 1 . 1 45 45 HIS N N 15 120.419 0.000 . 1 . . . . A 45 HIS N . 30784 1 391 . 1 . 1 46 46 CYS H H 1 8.149 0.003 . 1 . . . . A 46 CYS H . 30784 1 392 . 1 . 1 46 46 CYS HA H 1 4.505 0.002 . 1 . . . . A 46 CYS HA . 30784 1 393 . 1 . 1 46 46 CYS HB2 H 1 3.126 0.004 . 2 . . . . A 46 CYS HB2 . 30784 1 394 . 1 . 1 46 46 CYS HB3 H 1 3.389 0.007 . 2 . . . . A 46 CYS HB3 . 30784 1 395 . 1 . 1 46 46 CYS CA C 13 56.794 0.000 . 1 . . . . A 46 CYS CA . 30784 1 396 . 1 . 1 46 46 CYS CB C 13 43.137 0.020 . 1 . . . . A 46 CYS CB . 30784 1 397 . 1 . 1 46 46 CYS N N 15 128.070 0.000 . 1 . . . . A 46 CYS N . 30784 1 stop_ save_