data_30579 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30579 _Entry.Title ; NMR solution structure of vicilin-buried peptide-8 (VBP-8) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-27 _Entry.Accession_date 2019-02-27 _Entry.Last_release_date 2019-04-15 _Entry.Original_release_date 2019-04-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30579 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Rosengren K. J. . . 30579 2 C. Payne C. . . . 30579 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30579 'seed peptide' . 30579 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30579 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 30579 '15N chemical shifts' 46 30579 '1H chemical shifts' 316 30579 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 . . 2019-07-08 2019-02-27 update BMRB 'update entry citation' 30579 1 . . 2019-04-18 2019-02-27 original author 'original release' 30579 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6O3Q . 30579 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30579 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acschembio.9b00167 _Citation.PubMed_ID 30973714 _Citation.Full_citation . _Citation.Title ; An ancient peptide family buried within vicilin precursors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 979 _Citation.Page_last 993 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Zhang J. . . . 30579 1 2 C. Payne C. D. . . 30579 1 3 B. Pouvreau B. . . . 30579 1 4 H. Schaefer H. . . . 30579 1 5 M. Fisher M. F. . . 30579 1 6 N. Taylor N. L. . . 30579 1 7 O. Berkowitz O. . . . 30579 1 8 J. Whelan J. . . . 30579 1 9 K. Rosengren K. J. . . 30579 1 10 J. Mylne J. S. . . 30579 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30579 _Assembly.ID 1 _Assembly.Name Vicilin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30579 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 13 13 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 30579 1 2 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30579 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30579 _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 ; RGPDKSYKRLQECQRRCQSE QQGQRLQECQQRCQQEYQRE KGQHQGETN ; _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 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6007.551 _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 . ARG . 30579 1 2 . GLY . 30579 1 3 . PRO . 30579 1 4 . ASP . 30579 1 5 . LYS . 30579 1 6 . SER . 30579 1 7 . TYR . 30579 1 8 . LYS . 30579 1 9 . ARG . 30579 1 10 . LEU . 30579 1 11 . GLN . 30579 1 12 . GLU . 30579 1 13 . CYS . 30579 1 14 . GLN . 30579 1 15 . ARG . 30579 1 16 . ARG . 30579 1 17 . CYS . 30579 1 18 . GLN . 30579 1 19 . SER . 30579 1 20 . GLU . 30579 1 21 . GLN . 30579 1 22 . GLN . 30579 1 23 . GLY . 30579 1 24 . GLN . 30579 1 25 . ARG . 30579 1 26 . LEU . 30579 1 27 . GLN . 30579 1 28 . GLU . 30579 1 29 . CYS . 30579 1 30 . GLN . 30579 1 31 . GLN . 30579 1 32 . ARG . 30579 1 33 . CYS . 30579 1 34 . GLN . 30579 1 35 . GLN . 30579 1 36 . GLU . 30579 1 37 . TYR . 30579 1 38 . GLN . 30579 1 39 . ARG . 30579 1 40 . GLU . 30579 1 41 . LYS . 30579 1 42 . GLY . 30579 1 43 . GLN . 30579 1 44 . HIS . 30579 1 45 . GLN . 30579 1 46 . GLY . 30579 1 47 . GLU . 30579 1 48 . THR . 30579 1 49 . ASN . 30579 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 . ARG 1 1 30579 1 . GLY 2 2 30579 1 . PRO 3 3 30579 1 . ASP 4 4 30579 1 . LYS 5 5 30579 1 . SER 6 6 30579 1 . TYR 7 7 30579 1 . LYS 8 8 30579 1 . ARG 9 9 30579 1 . LEU 10 10 30579 1 . GLN 11 11 30579 1 . GLU 12 12 30579 1 . CYS 13 13 30579 1 . GLN 14 14 30579 1 . ARG 15 15 30579 1 . ARG 16 16 30579 1 . CYS 17 17 30579 1 . GLN 18 18 30579 1 . SER 19 19 30579 1 . GLU 20 20 30579 1 . GLN 21 21 30579 1 . GLN 22 22 30579 1 . GLY 23 23 30579 1 . GLN 24 24 30579 1 . ARG 25 25 30579 1 . LEU 26 26 30579 1 . GLN 27 27 30579 1 . GLU 28 28 30579 1 . CYS 29 29 30579 1 . GLN 30 30 30579 1 . GLN 31 31 30579 1 . ARG 32 32 30579 1 . CYS 33 33 30579 1 . GLN 34 34 30579 1 . GLN 35 35 30579 1 . GLU 36 36 30579 1 . TYR 37 37 30579 1 . GLN 38 38 30579 1 . ARG 39 39 30579 1 . GLU 40 40 30579 1 . LYS 41 41 30579 1 . GLY 42 42 30579 1 . GLN 43 43 30579 1 . HIS 44 44 30579 1 . GLN 45 45 30579 1 . GLY 46 46 30579 1 . GLU 47 47 30579 1 . THR 48 48 30579 1 . ASN 49 49 30579 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 30579 _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 . . . . . . . . . . . . . 30579 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 30579 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30579 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30579 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL VBP-8, 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 VBP-8 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30579 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30579 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30579 1 pH 4 0.2 pH 30579 1 pressure 1 . atm 30579 1 temperature 298 . K 30579 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30579 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30579 2 pH 4 0.2 pH 30579 2 pressure 1 . atm 30579 2 temperature 288 . K 30579 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30579 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30579 3 pH 4 0.2 pH 30579 3 pressure 1 . atm 30579 3 temperature 293 . K 30579 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 30579 _Sample_condition_list.ID 4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30579 4 pH 4 0.2 pH 30579 4 pressure 1 . atm 30579 4 temperature 303 . K 30579 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 30579 _Sample_condition_list.ID 5 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30579 5 pH 4 0.2 pH 30579 5 pressure 1 . atm 30579 5 temperature 308 . K 30579 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30579 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30579 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30579 1 processing 30579 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30579 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30579 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30579 2 'peak picking' 30579 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30579 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30579 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30579 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30579 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.2 _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' . . 30579 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30579 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 30579 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30579 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'Avance III' . 700 . . . 30579 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 30579 _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 . . . . . . . . . . . . . . . . 30579 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30579 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30579 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30579 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30579 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30579 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30579 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30579 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 30579 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.77 internal indirect 0.25144953 . . . . . 30579 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 30579 1 N 15 water protons . . . . ppm 4.77 internal indirect 0.10132912 . . . . . 30579 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 30579 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30579 1 2 '2D 1H-1H NOESY' . . . 30579 1 3 '2D 1H-15N HSQC' . . . 30579 1 4 '2D 1H-13C HSQC' . . . 30579 1 5 '2D 1H-1H NOESY' . . . 30579 1 6 '2D 1H-1H NOESY' . . . 30579 1 7 '2D 1H-1H NOESY' . . . 30579 1 8 '2D 1H-1H NOESY' . . . 30579 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 4.036 0.000 . . . . . . A 1 ARG HA . 30579 1 2 . 1 1 1 1 ARG HB2 H 1 1.881 0.000 . . . . . . A 1 ARG HB2 . 30579 1 3 . 1 1 1 1 ARG HB3 H 1 1.881 0.000 . . . . . . A 1 ARG HB3 . 30579 1 4 . 1 1 1 1 ARG HG2 H 1 1.644 0.000 . . . . . . A 1 ARG HG2 . 30579 1 5 . 1 1 1 1 ARG HG3 H 1 1.644 0.000 . . . . . . A 1 ARG HG3 . 30579 1 6 . 1 1 1 1 ARG HD2 H 1 3.166 0.000 . . . . . . A 1 ARG HD2 . 30579 1 7 . 1 1 1 1 ARG HD3 H 1 3.166 0.000 . . . . . . A 1 ARG HD3 . 30579 1 8 . 1 1 1 1 ARG HE H 1 7.208 0.000 . . . . . . A 1 ARG HE . 30579 1 9 . 1 1 1 1 ARG CA C 13 58.984 0.000 . . . . . . A 1 ARG CA . 30579 1 10 . 1 1 1 1 ARG CB C 13 30.607 0.000 . . . . . . A 1 ARG CB . 30579 1 11 . 1 1 1 1 ARG CG C 13 26.098 0.000 . . . . . . A 1 ARG CG . 30579 1 12 . 1 1 2 2 GLY H H 1 8.709 0.000 . . . . . . A 2 GLY H . 30579 1 13 . 1 1 2 2 GLY HA2 H 1 4.188 0.000 . . . . . . A 2 GLY HA2 . 30579 1 14 . 1 1 2 2 GLY HA3 H 1 4.127 0.000 . . . . . . A 2 GLY HA3 . 30579 1 15 . 1 1 2 2 GLY CA C 13 44.351 0.000 . . . . . . A 2 GLY CA . 30579 1 16 . 1 1 2 2 GLY N N 15 111.849 0.000 . . . . . . A 2 GLY N . 30579 1 17 . 1 1 3 3 PRO HA H 1 4.425 0.000 . . . . . . A 3 PRO HA . 30579 1 18 . 1 1 3 3 PRO HB2 H 1 2.205 0.000 . . . . . . A 3 PRO HB2 . 30579 1 19 . 1 1 3 3 PRO HB3 H 1 1.868 0.000 . . . . . . A 3 PRO HB3 . 30579 1 20 . 1 1 3 3 PRO HG2 H 1 1.975 0.000 . . . . . . A 3 PRO HG2 . 30579 1 21 . 1 1 3 3 PRO HG3 H 1 1.975 0.000 . . . . . . A 3 PRO HG3 . 30579 1 22 . 1 1 3 3 PRO HD2 H 1 3.578 0.000 . . . . . . A 3 PRO HD2 . 30579 1 23 . 1 1 3 3 PRO HD3 H 1 3.578 0.000 . . . . . . A 3 PRO HD3 . 30579 1 24 . 1 1 3 3 PRO CA C 13 62.782 0.000 . . . . . . A 3 PRO CA . 30579 1 25 . 1 1 3 3 PRO CB C 13 32.220 0.000 . . . . . . A 3 PRO CB . 30579 1 26 . 1 1 4 4 ASP H H 1 8.508 0.000 . . . . . . A 4 ASP H . 30579 1 27 . 1 1 4 4 ASP HA H 1 4.682 0.000 . . . . . . A 4 ASP HA . 30579 1 28 . 1 1 4 4 ASP HB2 H 1 2.827 0.000 . . . . . . A 4 ASP HB2 . 30579 1 29 . 1 1 4 4 ASP HB3 H 1 2.827 0.000 . . . . . . A 4 ASP HB3 . 30579 1 30 . 1 1 4 4 ASP CA C 13 53.478 0.000 . . . . . . A 4 ASP CA . 30579 1 31 . 1 1 4 4 ASP CB C 13 41.189 0.000 . . . . . . A 4 ASP CB . 30579 1 32 . 1 1 4 4 ASP N N 15 121.277 0.000 . . . . . . A 4 ASP N . 30579 1 33 . 1 1 5 5 LYS H H 1 8.734 0.000 . . . . . . A 5 LYS H . 30579 1 34 . 1 1 5 5 LYS HA H 1 4.160 0.000 . . . . . . A 5 LYS HA . 30579 1 35 . 1 1 5 5 LYS HB2 H 1 1.879 0.000 . . . . . . A 5 LYS HB2 . 30579 1 36 . 1 1 5 5 LYS HB3 H 1 1.829 0.000 . . . . . . A 5 LYS HB3 . 30579 1 37 . 1 1 5 5 LYS HG2 H 1 1.513 0.000 . . . . . . A 5 LYS HG2 . 30579 1 38 . 1 1 5 5 LYS HG3 H 1 1.411 0.000 . . . . . . A 5 LYS HG3 . 30579 1 39 . 1 1 5 5 LYS CA C 13 58.789 0.000 . . . . . . A 5 LYS CA . 30579 1 40 . 1 1 5 5 LYS CB C 13 32.287 0.000 . . . . . . A 5 LYS CB . 30579 1 41 . 1 1 5 5 LYS CG C 13 25.036 0.000 . . . . . . A 5 LYS CG . 30579 1 42 . 1 1 5 5 LYS N N 15 123.772 0.000 . . . . . . A 5 LYS N . 30579 1 43 . 1 1 6 6 SER H H 1 8.549 0.000 . . . . . . A 6 SER H . 30579 1 44 . 1 1 6 6 SER HA H 1 4.307 0.000 . . . . . . A 6 SER HA . 30579 1 45 . 1 1 6 6 SER HB2 H 1 4.014 0.000 . . . . . . A 6 SER HB2 . 30579 1 46 . 1 1 6 6 SER HB3 H 1 4.014 0.000 . . . . . . A 6 SER HB3 . 30579 1 47 . 1 1 6 6 SER CA C 13 61.899 0.000 . . . . . . A 6 SER CA . 30579 1 48 . 1 1 6 6 SER CB C 13 62.363 0.000 . . . . . . A 6 SER CB . 30579 1 49 . 1 1 6 6 SER N N 15 116.259 0.000 . . . . . . A 6 SER N . 30579 1 50 . 1 1 7 7 TYR H H 1 8.436 0.000 . . . . . . A 7 TYR H . 30579 1 51 . 1 1 7 7 TYR HA H 1 4.161 0.000 . . . . . . A 7 TYR HA . 30579 1 52 . 1 1 7 7 TYR HB2 H 1 3.223 0.000 . . . . . . A 7 TYR HB2 . 30579 1 53 . 1 1 7 7 TYR HB3 H 1 3.028 0.000 . . . . . . A 7 TYR HB3 . 30579 1 54 . 1 1 7 7 TYR HD1 H 1 6.892 0.000 . . . . . . A 7 TYR HD1 . 30579 1 55 . 1 1 7 7 TYR HD2 H 1 6.892 0.000 . . . . . . A 7 TYR HD2 . 30579 1 56 . 1 1 7 7 TYR HE1 H 1 6.695 0.000 . . . . . . A 7 TYR HE1 . 30579 1 57 . 1 1 7 7 TYR HE2 H 1 6.695 0.000 . . . . . . A 7 TYR HE2 . 30579 1 58 . 1 1 7 7 TYR CA C 13 61.363 0.000 . . . . . . A 7 TYR CA . 30579 1 59 . 1 1 7 7 TYR CB C 13 38.230 0.000 . . . . . . A 7 TYR CB . 30579 1 60 . 1 1 7 7 TYR N N 15 125.691 0.000 . . . . . . A 7 TYR N . 30579 1 61 . 1 1 8 8 LYS H H 1 8.100 0.000 . . . . . . A 8 LYS H . 30579 1 62 . 1 1 8 8 LYS HA H 1 4.063 0.000 . . . . . . A 8 LYS HA . 30579 1 63 . 1 1 8 8 LYS HB2 H 1 1.849 0.000 . . . . . . A 8 LYS HB2 . 30579 1 64 . 1 1 8 8 LYS HB3 H 1 1.641 0.000 . . . . . . A 8 LYS HB3 . 30579 1 65 . 1 1 8 8 LYS HG2 H 1 1.408 0.000 . . . . . . A 8 LYS HG2 . 30579 1 66 . 1 1 8 8 LYS HG3 H 1 1.408 0.000 . . . . . . A 8 LYS HG3 . 30579 1 67 . 1 1 8 8 LYS CA C 13 58.813 0.000 . . . . . . A 8 LYS CA . 30579 1 68 . 1 1 8 8 LYS CB C 13 31.824 0.000 . . . . . . A 8 LYS CB . 30579 1 69 . 1 1 8 8 LYS CG C 13 24.973 0.000 . . . . . . A 8 LYS CG . 30579 1 70 . 1 1 8 8 LYS N N 15 120.144 0.000 . . . . . . A 8 LYS N . 30579 1 71 . 1 1 9 9 ARG H H 1 7.986 0.000 . . . . . . A 9 ARG H . 30579 1 72 . 1 1 9 9 ARG HA H 1 4.026 0.000 . . . . . . A 9 ARG HA . 30579 1 73 . 1 1 9 9 ARG HB2 H 1 1.883 0.000 . . . . . . A 9 ARG HB2 . 30579 1 74 . 1 1 9 9 ARG HB3 H 1 1.883 0.000 . . . . . . A 9 ARG HB3 . 30579 1 75 . 1 1 9 9 ARG HG2 H 1 1.727 0.000 . . . . . . A 9 ARG HG2 . 30579 1 76 . 1 1 9 9 ARG HG3 H 1 1.583 0.000 . . . . . . A 9 ARG HG3 . 30579 1 77 . 1 1 9 9 ARG HD2 H 1 3.219 0.000 . . . . . . A 9 ARG HD2 . 30579 1 78 . 1 1 9 9 ARG HD3 H 1 3.219 0.000 . . . . . . A 9 ARG HD3 . 30579 1 79 . 1 1 9 9 ARG HE H 1 7.444 0.000 . . . . . . A 9 ARG HE . 30579 1 80 . 1 1 9 9 ARG CA C 13 59.371 0.000 . . . . . . A 9 ARG CA . 30579 1 81 . 1 1 9 9 ARG N N 15 118.701 0.000 . . . . . . A 9 ARG N . 30579 1 82 . 1 1 10 10 LEU H H 1 7.693 0.000 . . . . . . A 10 LEU H . 30579 1 83 . 1 1 10 10 LEU HA H 1 4.361 0.000 . . . . . . A 10 LEU HA . 30579 1 84 . 1 1 10 10 LEU HB2 H 1 1.768 0.000 . . . . . . A 10 LEU HB2 . 30579 1 85 . 1 1 10 10 LEU HB3 H 1 1.167 0.000 . . . . . . A 10 LEU HB3 . 30579 1 86 . 1 1 10 10 LEU HG H 1 1.033 0.000 . . . . . . A 10 LEU HG . 30579 1 87 . 1 1 10 10 LEU HD11 H 1 0.164 0.000 . . . . . . A 10 LEU HD11 . 30579 1 88 . 1 1 10 10 LEU HD12 H 1 0.164 0.000 . . . . . . A 10 LEU HD12 . 30579 1 89 . 1 1 10 10 LEU HD13 H 1 0.164 0.000 . . . . . . A 10 LEU HD13 . 30579 1 90 . 1 1 10 10 LEU HD21 H 1 0.644 0.000 . . . . . . A 10 LEU HD21 . 30579 1 91 . 1 1 10 10 LEU HD22 H 1 0.644 0.000 . . . . . . A 10 LEU HD22 . 30579 1 92 . 1 1 10 10 LEU HD23 H 1 0.644 0.000 . . . . . . A 10 LEU HD23 . 30579 1 93 . 1 1 10 10 LEU CA C 13 57.953 0.000 . . . . . . A 10 LEU CA . 30579 1 94 . 1 1 10 10 LEU CG C 13 26.800 0.000 . . . . . . A 10 LEU CG . 30579 1 95 . 1 1 10 10 LEU CD2 C 13 23.093 0.000 . . . . . . A 10 LEU CD2 . 30579 1 96 . 1 1 10 10 LEU N N 15 123.138 0.000 . . . . . . A 10 LEU N . 30579 1 97 . 1 1 11 11 GLN H H 1 7.969 0.000 . . . . . . A 11 GLN H . 30579 1 98 . 1 1 11 11 GLN HA H 1 3.886 0.000 . . . . . . A 11 GLN HA . 30579 1 99 . 1 1 11 11 GLN HB2 H 1 2.052 0.000 . . . . . . A 11 GLN HB2 . 30579 1 100 . 1 1 11 11 GLN HB3 H 1 1.896 0.000 . . . . . . A 11 GLN HB3 . 30579 1 101 . 1 1 11 11 GLN HG2 H 1 1.885 0.000 . . . . . . A 11 GLN HG2 . 30579 1 102 . 1 1 11 11 GLN HG3 H 1 1.885 0.000 . . . . . . A 11 GLN HG3 . 30579 1 103 . 1 1 11 11 GLN HE21 H 1 6.888 0.000 . . . . . . A 11 GLN HE21 . 30579 1 104 . 1 1 11 11 GLN HE22 H 1 6.648 0.000 . . . . . . A 11 GLN HE22 . 30579 1 105 . 1 1 11 11 GLN CA C 13 58.839 0.000 . . . . . . A 11 GLN CA . 30579 1 106 . 1 1 11 11 GLN CB C 13 32.724 0.000 . . . . . . A 11 GLN CB . 30579 1 107 . 1 1 11 11 GLN N N 15 117.662 0.000 . . . . . . A 11 GLN N . 30579 1 108 . 1 1 12 12 GLU H H 1 8.100 0.000 . . . . . . A 12 GLU H . 30579 1 109 . 1 1 12 12 GLU HA H 1 3.993 0.000 . . . . . . A 12 GLU HA . 30579 1 110 . 1 1 12 12 GLU HB2 H 1 2.080 0.000 . . . . . . A 12 GLU HB2 . 30579 1 111 . 1 1 12 12 GLU HB3 H 1 1.977 0.000 . . . . . . A 12 GLU HB3 . 30579 1 112 . 1 1 12 12 GLU HG2 H 1 2.398 0.000 . . . . . . A 12 GLU HG2 . 30579 1 113 . 1 1 12 12 GLU HG3 H 1 2.309 0.000 . . . . . . A 12 GLU HG3 . 30579 1 114 . 1 1 12 12 GLU CA C 13 58.838 0.000 . . . . . . A 12 GLU CA . 30579 1 115 . 1 1 12 12 GLU CG C 13 34.698 0.000 . . . . . . A 12 GLU CG . 30579 1 116 . 1 1 12 12 GLU N N 15 119.402 0.000 . . . . . . A 12 GLU N . 30579 1 117 . 1 1 13 13 CYS H H 1 8.426 0.000 . . . . . . A 13 CYS H . 30579 1 118 . 1 1 13 13 CYS HA H 1 4.148 0.000 . . . . . . A 13 CYS HA . 30579 1 119 . 1 1 13 13 CYS HB2 H 1 3.487 0.000 . . . . . . A 13 CYS HB2 . 30579 1 120 . 1 1 13 13 CYS HB3 H 1 3.052 0.000 . . . . . . A 13 CYS HB3 . 30579 1 121 . 1 1 13 13 CYS CA C 13 58.805 0.000 . . . . . . A 13 CYS CA . 30579 1 122 . 1 1 13 13 CYS CB C 13 36.399 0.000 . . . . . . A 13 CYS CB . 30579 1 123 . 1 1 13 13 CYS N N 15 121.600 0.000 . . . . . . A 13 CYS N . 30579 1 124 . 1 1 14 14 GLN H H 1 8.650 0.000 . . . . . . A 14 GLN H . 30579 1 125 . 1 1 14 14 GLN HA H 1 3.791 0.000 . . . . . . A 14 GLN HA . 30579 1 126 . 1 1 14 14 GLN HB2 H 1 2.111 0.000 . . . . . . A 14 GLN HB2 . 30579 1 127 . 1 1 14 14 GLN HB3 H 1 1.984 0.000 . . . . . . A 14 GLN HB3 . 30579 1 128 . 1 1 14 14 GLN HG2 H 1 2.565 0.000 . . . . . . A 14 GLN HG2 . 30579 1 129 . 1 1 14 14 GLN HG3 H 1 2.167 0.000 . . . . . . A 14 GLN HG3 . 30579 1 130 . 1 1 14 14 GLN HE21 H 1 6.891 0.000 . . . . . . A 14 GLN HE21 . 30579 1 131 . 1 1 14 14 GLN HE22 H 1 6.621 0.000 . . . . . . A 14 GLN HE22 . 30579 1 132 . 1 1 14 14 GLN CA C 13 59.772 0.000 . . . . . . A 14 GLN CA . 30579 1 133 . 1 1 14 14 GLN N N 15 118.633 0.000 . . . . . . A 14 GLN N . 30579 1 134 . 1 1 15 15 ARG H H 1 8.132 0.000 . . . . . . A 15 ARG H . 30579 1 135 . 1 1 15 15 ARG HA H 1 4.063 0.000 . . . . . . A 15 ARG HA . 30579 1 136 . 1 1 15 15 ARG HB2 H 1 1.867 0.000 . . . . . . A 15 ARG HB2 . 30579 1 137 . 1 1 15 15 ARG HB3 H 1 1.867 0.000 . . . . . . A 15 ARG HB3 . 30579 1 138 . 1 1 15 15 ARG HG2 H 1 1.691 0.000 . . . . . . A 15 ARG HG2 . 30579 1 139 . 1 1 15 15 ARG HG3 H 1 1.570 0.000 . . . . . . A 15 ARG HG3 . 30579 1 140 . 1 1 15 15 ARG HD2 H 1 3.119 0.000 . . . . . . A 15 ARG HD2 . 30579 1 141 . 1 1 15 15 ARG HD3 H 1 3.119 0.000 . . . . . . A 15 ARG HD3 . 30579 1 142 . 1 1 15 15 ARG HE H 1 7.262 0.000 . . . . . . A 15 ARG HE . 30579 1 143 . 1 1 15 15 ARG CA C 13 57.952 0.000 . . . . . . A 15 ARG CA . 30579 1 144 . 1 1 15 15 ARG CB C 13 32.247 0.000 . . . . . . A 15 ARG CB . 30579 1 145 . 1 1 15 15 ARG CG C 13 27.354 0.000 . . . . . . A 15 ARG CG . 30579 1 146 . 1 1 15 15 ARG N N 15 120.575 0.000 . . . . . . A 15 ARG N . 30579 1 147 . 1 1 16 16 ARG H H 1 8.092 0.000 . . . . . . A 16 ARG H . 30579 1 148 . 1 1 16 16 ARG HA H 1 4.076 0.000 . . . . . . A 16 ARG HA . 30579 1 149 . 1 1 16 16 ARG HB2 H 1 1.930 0.000 . . . . . . A 16 ARG HB2 . 30579 1 150 . 1 1 16 16 ARG HB3 H 1 1.930 0.000 . . . . . . A 16 ARG HB3 . 30579 1 151 . 1 1 16 16 ARG HG2 H 1 1.712 0.000 . . . . . . A 16 ARG HG2 . 30579 1 152 . 1 1 16 16 ARG HG3 H 1 1.537 0.000 . . . . . . A 16 ARG HG3 . 30579 1 153 . 1 1 16 16 ARG HD2 H 1 3.159 0.000 . . . . . . A 16 ARG HD2 . 30579 1 154 . 1 1 16 16 ARG HD3 H 1 3.159 0.000 . . . . . . A 16 ARG HD3 . 30579 1 155 . 1 1 16 16 ARG HE H 1 7.243 0.000 . . . . . . A 16 ARG HE . 30579 1 156 . 1 1 16 16 ARG CA C 13 58.568 0.000 . . . . . . A 16 ARG CA . 30579 1 157 . 1 1 16 16 ARG CG C 13 27.055 0.000 . . . . . . A 16 ARG CG . 30579 1 158 . 1 1 16 16 ARG N N 15 121.236 0.000 . . . . . . A 16 ARG N . 30579 1 159 . 1 1 17 17 CYS H H 1 8.019 0.000 . . . . . . A 17 CYS H . 30579 1 160 . 1 1 17 17 CYS HA H 1 4.409 0.000 . . . . . . A 17 CYS HA . 30579 1 161 . 1 1 17 17 CYS HB2 H 1 3.192 0.000 . . . . . . A 17 CYS HB2 . 30579 1 162 . 1 1 17 17 CYS HB3 H 1 2.906 0.000 . . . . . . A 17 CYS HB3 . 30579 1 163 . 1 1 17 17 CYS CA C 13 56.951 0.000 . . . . . . A 17 CYS CA . 30579 1 164 . 1 1 17 17 CYS CB C 13 37.051 0.000 . . . . . . A 17 CYS CB . 30579 1 165 . 1 1 17 17 CYS N N 15 116.179 0.000 . . . . . . A 17 CYS N . 30579 1 166 . 1 1 18 18 GLN H H 1 7.821 0.000 . . . . . . A 18 GLN H . 30579 1 167 . 1 1 18 18 GLN HA H 1 4.016 0.000 . . . . . . A 18 GLN HA . 30579 1 168 . 1 1 18 18 GLN HB2 H 1 2.135 0.000 . . . . . . A 18 GLN HB2 . 30579 1 169 . 1 1 18 18 GLN HB3 H 1 2.135 0.000 . . . . . . A 18 GLN HB3 . 30579 1 170 . 1 1 18 18 GLN HG2 H 1 2.467 0.000 . . . . . . A 18 GLN HG2 . 30579 1 171 . 1 1 18 18 GLN HG3 H 1 2.415 0.000 . . . . . . A 18 GLN HG3 . 30579 1 172 . 1 1 18 18 GLN CA C 13 58.858 0.000 . . . . . . A 18 GLN CA . 30579 1 173 . 1 1 18 18 GLN N N 15 116.529 0.000 . . . . . . A 18 GLN N . 30579 1 174 . 1 1 19 19 SER H H 1 7.778 0.000 . . . . . . A 19 SER H . 30579 1 175 . 1 1 19 19 SER HA H 1 4.433 0.000 . . . . . . A 19 SER HA . 30579 1 176 . 1 1 19 19 SER HB2 H 1 4.003 0.000 . . . . . . A 19 SER HB2 . 30579 1 177 . 1 1 19 19 SER HB3 H 1 3.931 0.000 . . . . . . A 19 SER HB3 . 30579 1 178 . 1 1 19 19 SER CA C 13 59.874 0.000 . . . . . . A 19 SER CA . 30579 1 179 . 1 1 19 19 SER CB C 13 63.688 0.000 . . . . . . A 19 SER CB . 30579 1 180 . 1 1 19 19 SER N N 15 112.132 0.000 . . . . . . A 19 SER N . 30579 1 181 . 1 1 20 20 GLU H H 1 7.653 0.000 . . . . . . A 20 GLU H . 30579 1 182 . 1 1 20 20 GLU HA H 1 4.485 0.000 . . . . . . A 20 GLU HA . 30579 1 183 . 1 1 20 20 GLU HB2 H 1 2.090 0.000 . . . . . . A 20 GLU HB2 . 30579 1 184 . 1 1 20 20 GLU HB3 H 1 1.994 0.000 . . . . . . A 20 GLU HB3 . 30579 1 185 . 1 1 20 20 GLU HG2 H 1 2.473 0.000 . . . . . . A 20 GLU HG2 . 30579 1 186 . 1 1 20 20 GLU HG3 H 1 2.390 0.000 . . . . . . A 20 GLU HG3 . 30579 1 187 . 1 1 20 20 GLU CA C 13 56.333 0.000 . . . . . . A 20 GLU CA . 30579 1 188 . 1 1 20 20 GLU CB C 13 30.807 0.000 . . . . . . A 20 GLU CB . 30579 1 189 . 1 1 20 20 GLU N N 15 118.175 0.000 . . . . . . A 20 GLU N . 30579 1 190 . 1 1 21 21 GLN H H 1 8.148 0.000 . . . . . . A 21 GLN H . 30579 1 191 . 1 1 21 21 GLN HA H 1 4.678 0.000 . . . . . . A 21 GLN HA . 30579 1 192 . 1 1 21 21 GLN HB2 H 1 1.926 0.000 . . . . . . A 21 GLN HB2 . 30579 1 193 . 1 1 21 21 GLN HB3 H 1 1.770 0.000 . . . . . . A 21 GLN HB3 . 30579 1 194 . 1 1 21 21 GLN HG2 H 1 2.387 0.000 . . . . . . A 21 GLN HG2 . 30579 1 195 . 1 1 21 21 GLN HG3 H 1 2.251 0.000 . . . . . . A 21 GLN HG3 . 30579 1 196 . 1 1 21 21 GLN HE21 H 1 7.433 0.000 . . . . . . A 21 GLN HE21 . 30579 1 197 . 1 1 21 21 GLN HE22 H 1 6.666 0.000 . . . . . . A 21 GLN HE22 . 30579 1 198 . 1 1 21 21 GLN CA C 13 54.636 0.000 . . . . . . A 21 GLN CA . 30579 1 199 . 1 1 21 21 GLN CG C 13 32.871 0.000 . . . . . . A 21 GLN CG . 30579 1 200 . 1 1 21 21 GLN N N 15 117.136 0.000 . . . . . . A 21 GLN N . 30579 1 201 . 1 1 22 22 GLN H H 1 8.293 0.000 . . . . . . A 22 GLN H . 30579 1 202 . 1 1 22 22 GLN HA H 1 4.492 0.000 . . . . . . A 22 GLN HA . 30579 1 203 . 1 1 22 22 GLN HB2 H 1 2.098 0.000 . . . . . . A 22 GLN HB2 . 30579 1 204 . 1 1 22 22 GLN HB3 H 1 1.928 0.000 . . . . . . A 22 GLN HB3 . 30579 1 205 . 1 1 22 22 GLN HG2 H 1 2.345 0.000 . . . . . . A 22 GLN HG2 . 30579 1 206 . 1 1 22 22 GLN HG3 H 1 2.286 0.000 . . . . . . A 22 GLN HG3 . 30579 1 207 . 1 1 22 22 GLN CA C 13 55.147 0.000 . . . . . . A 22 GLN CA . 30579 1 208 . 1 1 22 22 GLN CB C 13 31.403 0.000 . . . . . . A 22 GLN CB . 30579 1 209 . 1 1 22 22 GLN N N 15 117.284 0.000 . . . . . . A 22 GLN N . 30579 1 210 . 1 1 23 23 GLY H H 1 8.866 0.000 . . . . . . A 23 GLY H . 30579 1 211 . 1 1 23 23 GLY HA2 H 1 3.816 0.000 . . . . . . A 23 GLY HA2 . 30579 1 212 . 1 1 23 23 GLY HA3 H 1 4.074 0.000 . . . . . . A 23 GLY HA3 . 30579 1 213 . 1 1 23 23 GLY CA C 13 46.114 0.000 . . . . . . A 23 GLY CA . 30579 1 214 . 1 1 23 23 GLY N N 15 109.853 0.000 . . . . . . A 23 GLY N . 30579 1 215 . 1 1 24 24 GLN H H 1 9.013 0.000 . . . . . . A 24 GLN H . 30579 1 216 . 1 1 24 24 GLN HA H 1 4.117 0.000 . . . . . . A 24 GLN HA . 30579 1 217 . 1 1 24 24 GLN HB2 H 1 2.360 0.000 . . . . . . A 24 GLN HB2 . 30579 1 218 . 1 1 24 24 GLN HB3 H 1 2.061 0.000 . . . . . . A 24 GLN HB3 . 30579 1 219 . 1 1 24 24 GLN HG2 H 1 2.408 0.000 . . . . . . A 24 GLN HG2 . 30579 1 220 . 1 1 24 24 GLN HG3 H 1 2.408 0.000 . . . . . . A 24 GLN HG3 . 30579 1 221 . 1 1 24 24 GLN CA C 13 58.851 0.000 . . . . . . A 24 GLN CA . 30579 1 222 . 1 1 24 24 GLN N N 15 125.934 0.000 . . . . . . A 24 GLN N . 30579 1 223 . 1 1 25 25 ARG H H 1 8.341 0.000 . . . . . . A 25 ARG H . 30579 1 224 . 1 1 25 25 ARG HA H 1 4.092 0.000 . . . . . . A 25 ARG HA . 30579 1 225 . 1 1 25 25 ARG HB2 H 1 2.029 0.000 . . . . . . A 25 ARG HB2 . 30579 1 226 . 1 1 25 25 ARG HB3 H 1 1.917 0.000 . . . . . . A 25 ARG HB3 . 30579 1 227 . 1 1 25 25 ARG HG2 H 1 1.803 0.000 . . . . . . A 25 ARG HG2 . 30579 1 228 . 1 1 25 25 ARG HG3 H 1 1.658 0.000 . . . . . . A 25 ARG HG3 . 30579 1 229 . 1 1 25 25 ARG HD2 H 1 3.213 0.000 . . . . . . A 25 ARG HD2 . 30579 1 230 . 1 1 25 25 ARG HD3 H 1 3.213 0.000 . . . . . . A 25 ARG HD3 . 30579 1 231 . 1 1 25 25 ARG HE H 1 7.215 0.000 . . . . . . A 25 ARG HE . 30579 1 232 . 1 1 25 25 ARG CA C 13 58.722 0.000 . . . . . . A 25 ARG CA . 30579 1 233 . 1 1 25 25 ARG CG C 13 28.057 0.000 . . . . . . A 25 ARG CG . 30579 1 234 . 1 1 25 25 ARG N N 15 117.945 0.000 . . . . . . A 25 ARG N . 30579 1 235 . 1 1 26 26 LEU H H 1 7.300 0.000 . . . . . . A 26 LEU H . 30579 1 236 . 1 1 26 26 LEU HA H 1 3.875 0.000 . . . . . . A 26 LEU HA . 30579 1 237 . 1 1 26 26 LEU HB2 H 1 1.972 0.000 . . . . . . A 26 LEU HB2 . 30579 1 238 . 1 1 26 26 LEU HB3 H 1 1.152 0.000 . . . . . . A 26 LEU HB3 . 30579 1 239 . 1 1 26 26 LEU HG H 1 1.375 0.000 . . . . . . A 26 LEU HG . 30579 1 240 . 1 1 26 26 LEU HD11 H 1 0.904 0.000 . . . . . . A 26 LEU HD11 . 30579 1 241 . 1 1 26 26 LEU HD12 H 1 0.904 0.000 . . . . . . A 26 LEU HD12 . 30579 1 242 . 1 1 26 26 LEU HD13 H 1 0.904 0.000 . . . . . . A 26 LEU HD13 . 30579 1 243 . 1 1 26 26 LEU HD21 H 1 0.806 0.000 . . . . . . A 26 LEU HD21 . 30579 1 244 . 1 1 26 26 LEU HD22 H 1 0.806 0.000 . . . . . . A 26 LEU HD22 . 30579 1 245 . 1 1 26 26 LEU HD23 H 1 0.806 0.000 . . . . . . A 26 LEU HD23 . 30579 1 246 . 1 1 26 26 LEU CA C 13 58.308 0.000 . . . . . . A 26 LEU CA . 30579 1 247 . 1 1 26 26 LEU CG C 13 27.113 0.000 . . . . . . A 26 LEU CG . 30579 1 248 . 1 1 26 26 LEU CD2 C 13 23.944 0.000 . . . . . . A 26 LEU CD2 . 30579 1 249 . 1 1 26 26 LEU N N 15 122.841 0.000 . . . . . . A 26 LEU N . 30579 1 250 . 1 1 27 27 GLN H H 1 7.776 0.000 . . . . . . A 27 GLN H . 30579 1 251 . 1 1 27 27 GLN HA H 1 4.052 0.000 . . . . . . A 27 GLN HA . 30579 1 252 . 1 1 27 27 GLN HB2 H 1 2.333 0.000 . . . . . . A 27 GLN HB2 . 30579 1 253 . 1 1 27 27 GLN HB3 H 1 2.118 0.000 . . . . . . A 27 GLN HB3 . 30579 1 254 . 1 1 27 27 GLN HG2 H 1 2.381 0.000 . . . . . . A 27 GLN HG2 . 30579 1 255 . 1 1 27 27 GLN HG3 H 1 2.381 0.000 . . . . . . A 27 GLN HG3 . 30579 1 256 . 1 1 27 27 GLN CA C 13 58.886 0.000 . . . . . . A 27 GLN CA . 30579 1 257 . 1 1 27 27 GLN N N 15 118.984 0.000 . . . . . . A 27 GLN N . 30579 1 258 . 1 1 28 28 GLU H H 1 8.212 0.000 . . . . . . A 28 GLU H . 30579 1 259 . 1 1 28 28 GLU HA H 1 4.035 0.000 . . . . . . A 28 GLU HA . 30579 1 260 . 1 1 28 28 GLU HB2 H 1 2.092 0.000 . . . . . . A 28 GLU HB2 . 30579 1 261 . 1 1 28 28 GLU HB3 H 1 2.092 0.000 . . . . . . A 28 GLU HB3 . 30579 1 262 . 1 1 28 28 GLU HG2 H 1 2.526 0.000 . . . . . . A 28 GLU HG2 . 30579 1 263 . 1 1 28 28 GLU HG3 H 1 2.408 0.000 . . . . . . A 28 GLU HG3 . 30579 1 264 . 1 1 28 28 GLU CA C 13 58.854 0.000 . . . . . . A 28 GLU CA . 30579 1 265 . 1 1 28 28 GLU N N 15 118.687 0.000 . . . . . . A 28 GLU N . 30579 1 266 . 1 1 29 29 CYS H H 1 7.995 0.000 . . . . . . A 29 CYS H . 30579 1 267 . 1 1 29 29 CYS HA H 1 4.175 0.000 . . . . . . A 29 CYS HA . 30579 1 268 . 1 1 29 29 CYS HB2 H 1 3.395 0.000 . . . . . . A 29 CYS HB2 . 30579 1 269 . 1 1 29 29 CYS HB3 H 1 3.021 0.000 . . . . . . A 29 CYS HB3 . 30579 1 270 . 1 1 29 29 CYS CA C 13 60.551 0.000 . . . . . . A 29 CYS CA . 30579 1 271 . 1 1 29 29 CYS CB C 13 35.830 0.000 . . . . . . A 29 CYS CB . 30579 1 272 . 1 1 29 29 CYS N N 15 120.521 0.000 . . . . . . A 29 CYS N . 30579 1 273 . 1 1 30 30 GLN H H 1 8.554 0.000 . . . . . . A 30 GLN H . 30579 1 274 . 1 1 30 30 GLN HA H 1 3.846 0.000 . . . . . . A 30 GLN HA . 30579 1 275 . 1 1 30 30 GLN HB2 H 1 2.224 0.000 . . . . . . A 30 GLN HB2 . 30579 1 276 . 1 1 30 30 GLN HB3 H 1 2.059 0.000 . . . . . . A 30 GLN HB3 . 30579 1 277 . 1 1 30 30 GLN HG2 H 1 2.594 0.000 . . . . . . A 30 GLN HG2 . 30579 1 278 . 1 1 30 30 GLN HG3 H 1 2.129 0.000 . . . . . . A 30 GLN HG3 . 30579 1 279 . 1 1 30 30 GLN HE21 H 1 6.925 0.000 . . . . . . A 30 GLN HE21 . 30579 1 280 . 1 1 30 30 GLN HE22 H 1 6.703 0.000 . . . . . . A 30 GLN HE22 . 30579 1 281 . 1 1 30 30 GLN CA C 13 59.825 0.000 . . . . . . A 30 GLN CA . 30579 1 282 . 1 1 30 30 GLN CB C 13 27.770 0.000 . . . . . . A 30 GLN CB . 30579 1 283 . 1 1 30 30 GLN N N 15 118.660 0.000 . . . . . . A 30 GLN N . 30579 1 284 . 1 1 31 31 GLN H H 1 8.351 0.000 . . . . . . A 31 GLN H . 30579 1 285 . 1 1 31 31 GLN HA H 1 4.111 0.000 . . . . . . A 31 GLN HA . 30579 1 286 . 1 1 31 31 GLN HB2 H 1 2.181 0.000 . . . . . . A 31 GLN HB2 . 30579 1 287 . 1 1 31 31 GLN HB3 H 1 2.152 0.000 . . . . . . A 31 GLN HB3 . 30579 1 288 . 1 1 31 31 GLN HG2 H 1 2.462 0.000 . . . . . . A 31 GLN HG2 . 30579 1 289 . 1 1 31 31 GLN HG3 H 1 2.363 0.000 . . . . . . A 31 GLN HG3 . 30579 1 290 . 1 1 31 31 GLN CA C 13 58.489 0.000 . . . . . . A 31 GLN CA . 30579 1 291 . 1 1 31 31 GLN CG C 13 33.908 0.000 . . . . . . A 31 GLN CG . 30579 1 292 . 1 1 31 31 GLN N N 15 120.872 0.000 . . . . . . A 31 GLN N . 30579 1 293 . 1 1 32 32 ARG H H 1 8.070 0.000 . . . . . . A 32 ARG H . 30579 1 294 . 1 1 32 32 ARG HA H 1 4.151 0.000 . . . . . . A 32 ARG HA . 30579 1 295 . 1 1 32 32 ARG HB2 H 1 2.044 0.000 . . . . . . A 32 ARG HB2 . 30579 1 296 . 1 1 32 32 ARG HB3 H 1 1.971 0.000 . . . . . . A 32 ARG HB3 . 30579 1 297 . 1 1 32 32 ARG HG2 H 1 1.814 0.000 . . . . . . A 32 ARG HG2 . 30579 1 298 . 1 1 32 32 ARG HG3 H 1 1.608 0.000 . . . . . . A 32 ARG HG3 . 30579 1 299 . 1 1 32 32 ARG HD2 H 1 3.198 0.000 . . . . . . A 32 ARG HD2 . 30579 1 300 . 1 1 32 32 ARG HD3 H 1 3.198 0.000 . . . . . . A 32 ARG HD3 . 30579 1 301 . 1 1 32 32 ARG HE H 1 7.224 0.000 . . . . . . A 32 ARG HE . 30579 1 302 . 1 1 32 32 ARG CA C 13 59.808 0.000 . . . . . . A 32 ARG CA . 30579 1 303 . 1 1 32 32 ARG CG C 13 27.837 0.000 . . . . . . A 32 ARG CG . 30579 1 304 . 1 1 32 32 ARG N N 15 121.047 0.000 . . . . . . A 32 ARG N . 30579 1 305 . 1 1 33 33 CYS H H 1 8.013 0.000 . . . . . . A 33 CYS H . 30579 1 306 . 1 1 33 33 CYS HA H 1 4.429 0.000 . . . . . . A 33 CYS HA . 30579 1 307 . 1 1 33 33 CYS HB2 H 1 3.192 0.000 . . . . . . A 33 CYS HB2 . 30579 1 308 . 1 1 33 33 CYS HB3 H 1 3.012 0.000 . . . . . . A 33 CYS HB3 . 30579 1 309 . 1 1 33 33 CYS CA C 13 56.914 0.000 . . . . . . A 33 CYS CA . 30579 1 310 . 1 1 33 33 CYS CB C 13 36.769 0.000 . . . . . . A 33 CYS CB . 30579 1 311 . 1 1 33 33 CYS N N 15 117.204 0.000 . . . . . . A 33 CYS N . 30579 1 312 . 1 1 34 34 GLN H H 1 8.019 0.000 . . . . . . A 34 GLN H . 30579 1 313 . 1 1 34 34 GLN HA H 1 4.027 0.000 . . . . . . A 34 GLN HA . 30579 1 314 . 1 1 34 34 GLN HB2 H 1 2.268 0.000 . . . . . . A 34 GLN HB2 . 30579 1 315 . 1 1 34 34 GLN HB3 H 1 2.189 0.000 . . . . . . A 34 GLN HB3 . 30579 1 316 . 1 1 34 34 GLN HG2 H 1 2.550 0.000 . . . . . . A 34 GLN HG2 . 30579 1 317 . 1 1 34 34 GLN HG3 H 1 2.430 0.000 . . . . . . A 34 GLN HG3 . 30579 1 318 . 1 1 34 34 GLN HE21 H 1 7.365 0.000 . . . . . . A 34 GLN HE21 . 30579 1 319 . 1 1 34 34 GLN HE22 H 1 6.650 0.000 . . . . . . A 34 GLN HE22 . 30579 1 320 . 1 1 34 34 GLN CA C 13 57.997 0.000 . . . . . . A 34 GLN CA . 30579 1 321 . 1 1 34 34 GLN CG C 13 33.091 0.000 . . . . . . A 34 GLN CG . 30579 1 322 . 1 1 34 34 GLN N N 15 121.330 0.000 . . . . . . A 34 GLN N . 30579 1 323 . 1 1 35 35 GLN H H 1 8.594 0.000 . . . . . . A 35 GLN H . 30579 1 324 . 1 1 35 35 GLN HA H 1 4.066 0.000 . . . . . . A 35 GLN HA . 30579 1 325 . 1 1 35 35 GLN HB2 H 1 2.220 0.000 . . . . . . A 35 GLN HB2 . 30579 1 326 . 1 1 35 35 GLN HB3 H 1 2.088 0.000 . . . . . . A 35 GLN HB3 . 30579 1 327 . 1 1 35 35 GLN HG2 H 1 2.542 0.000 . . . . . . A 35 GLN HG2 . 30579 1 328 . 1 1 35 35 GLN HG3 H 1 2.388 0.000 . . . . . . A 35 GLN HG3 . 30579 1 329 . 1 1 35 35 GLN HE21 H 1 7.446 0.000 . . . . . . A 35 GLN HE21 . 30579 1 330 . 1 1 35 35 GLN HE22 H 1 6.769 0.000 . . . . . . A 35 GLN HE22 . 30579 1 331 . 1 1 35 35 GLN CA C 13 59.468 0.000 . . . . . . A 35 GLN CA . 30579 1 332 . 1 1 35 35 GLN N N 15 119.928 0.000 . . . . . . A 35 GLN N . 30579 1 333 . 1 1 36 36 GLU H H 1 8.073 0.000 . . . . . . A 36 GLU H . 30579 1 334 . 1 1 36 36 GLU HA H 1 4.126 0.000 . . . . . . A 36 GLU HA . 30579 1 335 . 1 1 36 36 GLU HB2 H 1 2.165 0.000 . . . . . . A 36 GLU HB2 . 30579 1 336 . 1 1 36 36 GLU HB3 H 1 2.031 0.000 . . . . . . A 36 GLU HB3 . 30579 1 337 . 1 1 36 36 GLU HG2 H 1 2.371 0.000 . . . . . . A 36 GLU HG2 . 30579 1 338 . 1 1 36 36 GLU HG3 H 1 2.371 0.000 . . . . . . A 36 GLU HG3 . 30579 1 339 . 1 1 36 36 GLU CA C 13 60.422 0.000 . . . . . . A 36 GLU CA . 30579 1 340 . 1 1 36 36 GLU N N 15 119.456 0.000 . . . . . . A 36 GLU N . 30579 1 341 . 1 1 37 37 TYR H H 1 7.796 0.000 . . . . . . A 37 TYR H . 30579 1 342 . 1 1 37 37 TYR HA H 1 4.450 0.000 . . . . . . A 37 TYR HA . 30579 1 343 . 1 1 37 37 TYR HB2 H 1 3.184 0.000 . . . . . . A 37 TYR HB2 . 30579 1 344 . 1 1 37 37 TYR HB3 H 1 3.089 0.000 . . . . . . A 37 TYR HB3 . 30579 1 345 . 1 1 37 37 TYR HD1 H 1 7.070 0.000 . . . . . . A 37 TYR HD1 . 30579 1 346 . 1 1 37 37 TYR HD2 H 1 7.070 0.000 . . . . . . A 37 TYR HD2 . 30579 1 347 . 1 1 37 37 TYR HE1 H 1 6.688 0.000 . . . . . . A 37 TYR HE1 . 30579 1 348 . 1 1 37 37 TYR HE2 H 1 6.688 0.000 . . . . . . A 37 TYR HE2 . 30579 1 349 . 1 1 37 37 TYR CA C 13 60.503 0.000 . . . . . . A 37 TYR CA . 30579 1 350 . 1 1 37 37 TYR CB C 13 38.996 0.000 . . . . . . A 37 TYR CB . 30579 1 351 . 1 1 37 37 TYR N N 15 120.467 0.000 . . . . . . A 37 TYR N . 30579 1 352 . 1 1 38 38 GLN H H 1 8.335 0.000 . . . . . . A 38 GLN H . 30579 1 353 . 1 1 38 38 GLN HA H 1 3.767 0.000 . . . . . . A 38 GLN HA . 30579 1 354 . 1 1 38 38 GLN HB2 H 1 2.119 0.000 . . . . . . A 38 GLN HB2 . 30579 1 355 . 1 1 38 38 GLN HB3 H 1 2.081 0.000 . . . . . . A 38 GLN HB3 . 30579 1 356 . 1 1 38 38 GLN HG2 H 1 2.540 0.000 . . . . . . A 38 GLN HG2 . 30579 1 357 . 1 1 38 38 GLN HG3 H 1 2.515 0.000 . . . . . . A 38 GLN HG3 . 30579 1 358 . 1 1 38 38 GLN HE21 H 1 7.062 0.000 . . . . . . A 38 GLN HE21 . 30579 1 359 . 1 1 38 38 GLN CA C 13 58.286 0.000 . . . . . . A 38 GLN CA . 30579 1 360 . 1 1 38 38 GLN N N 15 120.036 0.000 . . . . . . A 38 GLN N . 30579 1 361 . 1 1 39 39 ARG H H 1 7.925 0.000 . . . . . . A 39 ARG H . 30579 1 362 . 1 1 39 39 ARG HA H 1 4.080 0.000 . . . . . . A 39 ARG HA . 30579 1 363 . 1 1 39 39 ARG HB2 H 1 1.887 0.000 . . . . . . A 39 ARG HB2 . 30579 1 364 . 1 1 39 39 ARG HB3 H 1 1.695 0.000 . . . . . . A 39 ARG HB3 . 30579 1 365 . 1 1 39 39 ARG HG2 H 1 1.531 0.000 . . . . . . A 39 ARG HG2 . 30579 1 366 . 1 1 39 39 ARG HG3 H 1 1.531 0.000 . . . . . . A 39 ARG HG3 . 30579 1 367 . 1 1 39 39 ARG HD2 H 1 3.157 0.000 . . . . . . A 39 ARG HD2 . 30579 1 368 . 1 1 39 39 ARG HD3 H 1 3.157 0.000 . . . . . . A 39 ARG HD3 . 30579 1 369 . 1 1 39 39 ARG HE H 1 7.287 0.000 . . . . . . A 39 ARG HE . 30579 1 370 . 1 1 39 39 ARG CA C 13 59.352 0.000 . . . . . . A 39 ARG CA . 30579 1 371 . 1 1 39 39 ARG CG C 13 27.529 0.000 . . . . . . A 39 ARG CG . 30579 1 372 . 1 1 39 39 ARG N N 15 119.375 0.000 . . . . . . A 39 ARG N . 30579 1 373 . 1 1 40 40 GLU H H 1 7.985 0.000 . . . . . . A 40 GLU H . 30579 1 374 . 1 1 40 40 GLU HA H 1 4.073 0.000 . . . . . . A 40 GLU HA . 30579 1 375 . 1 1 40 40 GLU HB2 H 1 2.608 0.000 . . . . . . A 40 GLU HB2 . 30579 1 376 . 1 1 40 40 GLU HB3 H 1 2.344 0.000 . . . . . . A 40 GLU HB3 . 30579 1 377 . 1 1 40 40 GLU HG2 H 1 2.054 0.000 . . . . . . A 40 GLU HG2 . 30579 1 378 . 1 1 40 40 GLU HG3 H 1 2.028 0.000 . . . . . . A 40 GLU HG3 . 30579 1 379 . 1 1 40 40 GLU CA C 13 55.620 0.000 . . . . . . A 40 GLU CA . 30579 1 380 . 1 1 40 40 GLU N N 15 119.092 0.000 . . . . . . A 40 GLU N . 30579 1 381 . 1 1 41 41 LYS H H 1 8.084 0.000 . . . . . . A 41 LYS H . 30579 1 382 . 1 1 41 41 LYS HA H 1 4.056 0.000 . . . . . . A 41 LYS HA . 30579 1 383 . 1 1 41 41 LYS HB2 H 1 1.530 0.000 . . . . . . A 41 LYS HB2 . 30579 1 384 . 1 1 41 41 LYS HB3 H 1 1.530 0.000 . . . . . . A 41 LYS HB3 . 30579 1 385 . 1 1 41 41 LYS HG2 H 1 1.126 0.000 . . . . . . A 41 LYS HG2 . 30579 1 386 . 1 1 41 41 LYS HG3 H 1 1.126 0.000 . . . . . . A 41 LYS HG3 . 30579 1 387 . 1 1 41 41 LYS CA C 13 57.346 0.000 . . . . . . A 41 LYS CA . 30579 1 388 . 1 1 41 41 LYS CB C 13 31.671 0.000 . . . . . . A 41 LYS CB . 30579 1 389 . 1 1 41 41 LYS CG C 13 23.773 0.000 . . . . . . A 41 LYS CG . 30579 1 390 . 1 1 41 41 LYS N N 15 119.456 0.000 . . . . . . A 41 LYS N . 30579 1 391 . 1 1 42 42 GLY H H 1 7.923 0.000 . . . . . . A 42 GLY H . 30579 1 392 . 1 1 42 42 GLY HA2 H 1 3.966 0.000 . . . . . . A 42 GLY HA2 . 30579 1 393 . 1 1 42 42 GLY HA3 H 1 3.878 0.000 . . . . . . A 42 GLY HA3 . 30579 1 394 . 1 1 42 42 GLY CA C 13 45.487 0.000 . . . . . . A 42 GLY CA . 30579 1 395 . 1 1 42 42 GLY N N 15 107.204 0.000 . . . . . . A 42 GLY N . 30579 1 396 . 1 1 43 43 GLN H H 1 7.890 0.000 . . . . . . A 43 GLN H . 30579 1 397 . 1 1 43 43 GLN HA H 1 4.286 0.000 . . . . . . A 43 GLN HA . 30579 1 398 . 1 1 43 43 GLN HB2 H 1 2.057 0.000 . . . . . . A 43 GLN HB2 . 30579 1 399 . 1 1 43 43 GLN HB3 H 1 1.936 0.000 . . . . . . A 43 GLN HB3 . 30579 1 400 . 1 1 43 43 GLN HG2 H 1 2.311 0.000 . . . . . . A 43 GLN HG2 . 30579 1 401 . 1 1 43 43 GLN HG3 H 1 2.311 0.000 . . . . . . A 43 GLN HG3 . 30579 1 402 . 1 1 43 43 GLN HE21 H 1 7.403 0.000 . . . . . . A 43 GLN HE21 . 30579 1 403 . 1 1 43 43 GLN HE22 H 1 6.812 0.000 . . . . . . A 43 GLN HE22 . 30579 1 404 . 1 1 43 43 GLN CA C 13 55.782 0.000 . . . . . . A 43 GLN CA . 30579 1 405 . 1 1 43 43 GLN CB C 13 29.150 0.000 . . . . . . A 43 GLN CB . 30579 1 406 . 1 1 43 43 GLN N N 15 119.051 0.000 . . . . . . A 43 GLN N . 30579 1 407 . 1 1 44 44 HIS H H 1 8.537 0.000 . . . . . . A 44 HIS H . 30579 1 408 . 1 1 44 44 HIS HA H 1 4.697 0.000 . . . . . . A 44 HIS HA . 30579 1 409 . 1 1 44 44 HIS HB2 H 1 3.254 0.000 . . . . . . A 44 HIS HB2 . 30579 1 410 . 1 1 44 44 HIS HB3 H 1 3.149 0.000 . . . . . . A 44 HIS HB3 . 30579 1 411 . 1 1 44 44 HIS HD2 H 1 7.243 0.000 . . . . . . A 44 HIS HD2 . 30579 1 412 . 1 1 44 44 HIS HE1 H 1 7.241 0.000 . . . . . . A 44 HIS HE1 . 30579 1 413 . 1 1 44 44 HIS CA C 13 55.248 0.000 . . . . . . A 44 HIS CA . 30579 1 414 . 1 1 44 44 HIS CB C 13 28.795 0.000 . . . . . . A 44 HIS CB . 30579 1 415 . 1 1 44 44 HIS N N 15 119.092 0.000 . . . . . . A 44 HIS N . 30579 1 416 . 1 1 45 45 GLN H H 1 8.188 0.000 . . . . . . A 45 GLN H . 30579 1 417 . 1 1 45 45 GLN HA H 1 4.259 0.000 . . . . . . A 45 GLN HA . 30579 1 418 . 1 1 45 45 GLN HB2 H 1 2.018 0.000 . . . . . . A 45 GLN HB2 . 30579 1 419 . 1 1 45 45 GLN HB3 H 1 1.906 0.000 . . . . . . A 45 GLN HB3 . 30579 1 420 . 1 1 45 45 GLN HG2 H 1 2.309 0.000 . . . . . . A 45 GLN HG2 . 30579 1 421 . 1 1 45 45 GLN HG3 H 1 2.267 0.000 . . . . . . A 45 GLN HG3 . 30579 1 422 . 1 1 45 45 GLN CA C 13 55.866 0.000 . . . . . . A 45 GLN CA . 30579 1 423 . 1 1 45 45 GLN CG C 13 33.671 0.000 . . . . . . A 45 GLN CG . 30579 1 424 . 1 1 45 45 GLN N N 15 120.359 0.000 . . . . . . A 45 GLN N . 30579 1 425 . 1 1 46 46 GLY H H 1 8.470 0.000 . . . . . . A 46 GLY H . 30579 1 426 . 1 1 46 46 GLY HA2 H 1 3.927 0.000 . . . . . . A 46 GLY HA2 . 30579 1 427 . 1 1 46 46 GLY HA3 H 1 3.927 0.000 . . . . . . A 46 GLY HA3 . 30579 1 428 . 1 1 46 46 GLY CA C 13 45.136 0.000 . . . . . . A 46 GLY CA . 30579 1 429 . 1 1 46 46 GLY N N 15 109.948 0.000 . . . . . . A 46 GLY N . 30579 1 430 . 1 1 47 47 GLU H H 1 8.334 0.000 . . . . . . A 47 GLU H . 30579 1 431 . 1 1 47 47 GLU HA H 1 4.443 0.000 . . . . . . A 47 GLU HA . 30579 1 432 . 1 1 47 47 GLU HB2 H 1 2.101 0.000 . . . . . . A 47 GLU HB2 . 30579 1 433 . 1 1 47 47 GLU HB3 H 1 1.945 0.000 . . . . . . A 47 GLU HB3 . 30579 1 434 . 1 1 47 47 GLU HG2 H 1 2.393 0.000 . . . . . . A 47 GLU HG2 . 30579 1 435 . 1 1 47 47 GLU HG3 H 1 2.393 0.000 . . . . . . A 47 GLU HG3 . 30579 1 436 . 1 1 47 47 GLU CA C 13 55.831 0.000 . . . . . . A 47 GLU CA . 30579 1 437 . 1 1 47 47 GLU N N 15 117.446 0.000 . . . . . . A 47 GLU N . 30579 1 438 . 1 1 48 48 THR H H 1 8.258 0.000 . . . . . . A 48 THR H . 30579 1 439 . 1 1 48 48 THR HA H 1 4.360 0.000 . . . . . . A 48 THR HA . 30579 1 440 . 1 1 48 48 THR HB H 1 4.189 0.000 . . . . . . A 48 THR HB . 30579 1 441 . 1 1 48 48 THR HG21 H 1 1.128 0.000 . . . . . . A 48 THR HG21 . 30579 1 442 . 1 1 48 48 THR HG22 H 1 1.128 0.000 . . . . . . A 48 THR HG22 . 30579 1 443 . 1 1 48 48 THR HG23 H 1 1.128 0.000 . . . . . . A 48 THR HG23 . 30579 1 444 . 1 1 48 48 THR CA C 13 61.577 0.000 . . . . . . A 48 THR CA . 30579 1 445 . 1 1 48 48 THR CB C 13 69.771 0.000 . . . . . . A 48 THR CB . 30579 1 446 . 1 1 48 48 THR N N 15 114.803 0.000 . . . . . . A 48 THR N . 30579 1 447 . 1 1 49 49 ASN H H 1 8.186 0.000 . . . . . . A 49 ASN H . 30579 1 448 . 1 1 49 49 ASN HA H 1 4.540 0.000 . . . . . . A 49 ASN HA . 30579 1 449 . 1 1 49 49 ASN HB2 H 1 2.737 0.000 . . . . . . A 49 ASN HB2 . 30579 1 450 . 1 1 49 49 ASN HB3 H 1 2.664 0.000 . . . . . . A 49 ASN HB3 . 30579 1 451 . 1 1 49 49 ASN CA C 13 54.073 0.000 . . . . . . A 49 ASN CA . 30579 1 452 . 1 1 49 49 ASN CB C 13 39.805 0.000 . . . . . . A 49 ASN CB . 30579 1 stop_ save_