data_30580 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30580 _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' 30580 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. . . 30580 2 C. Payne C. . . . 30580 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HYDROLASE . 30580 'PLANT PROTEIN' . 30580 'seed peptide' . 30580 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30580 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 30580 '15N chemical shifts' 44 30580 '1H chemical shifts' 301 30580 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' 30580 1 . . 2019-04-18 2019-02-27 original author 'original release' 30580 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6O3S . 30580 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30580 _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. . . . 30580 1 2 C. Payne C. D. . . 30580 1 3 B. Pouvreau B. . . . 30580 1 4 H. Schaefer H. . . . 30580 1 5 M. Fisher M. F. . . 30580 1 6 N. Taylor N. L. . . 30580 1 7 O. Berkowitz O. . . . 30580 1 8 J. Whelan J. . . . 30580 1 9 K. Rosengren K. J. . . 30580 1 10 J. Mylne J. S. . . 30580 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30580 _Assembly.ID 1 _Assembly.Name 'Ribosome-inactivating protein luffin P1 (E.C.3.2.2.22)' _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 . . . . . . 30580 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 12 12 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 30580 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30580 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30580 _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 ; PRGSPRTEYEACRVRCQVAE HGVERQRRCQQVCEKRLRER EGRREVD ; _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 47 _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 3.2.2.22 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5712.459 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID AGRP na 30580 1 'Arginine/glutamate-rich polypeptide' na 30580 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 30580 1 2 . ARG . 30580 1 3 . GLY . 30580 1 4 . SER . 30580 1 5 . PRO . 30580 1 6 . ARG . 30580 1 7 . THR . 30580 1 8 . GLU . 30580 1 9 . TYR . 30580 1 10 . GLU . 30580 1 11 . ALA . 30580 1 12 . CYS . 30580 1 13 . ARG . 30580 1 14 . VAL . 30580 1 15 . ARG . 30580 1 16 . CYS . 30580 1 17 . GLN . 30580 1 18 . VAL . 30580 1 19 . ALA . 30580 1 20 . GLU . 30580 1 21 . HIS . 30580 1 22 . GLY . 30580 1 23 . VAL . 30580 1 24 . GLU . 30580 1 25 . ARG . 30580 1 26 . GLN . 30580 1 27 . ARG . 30580 1 28 . ARG . 30580 1 29 . CYS . 30580 1 30 . GLN . 30580 1 31 . GLN . 30580 1 32 . VAL . 30580 1 33 . CYS . 30580 1 34 . GLU . 30580 1 35 . LYS . 30580 1 36 . ARG . 30580 1 37 . LEU . 30580 1 38 . ARG . 30580 1 39 . GLU . 30580 1 40 . ARG . 30580 1 41 . GLU . 30580 1 42 . GLY . 30580 1 43 . ARG . 30580 1 44 . ARG . 30580 1 45 . GLU . 30580 1 46 . VAL . 30580 1 47 . ASP . 30580 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 . PRO 1 1 30580 1 . ARG 2 2 30580 1 . GLY 3 3 30580 1 . SER 4 4 30580 1 . PRO 5 5 30580 1 . ARG 6 6 30580 1 . THR 7 7 30580 1 . GLU 8 8 30580 1 . TYR 9 9 30580 1 . GLU 10 10 30580 1 . ALA 11 11 30580 1 . CYS 12 12 30580 1 . ARG 13 13 30580 1 . VAL 14 14 30580 1 . ARG 15 15 30580 1 . CYS 16 16 30580 1 . GLN 17 17 30580 1 . VAL 18 18 30580 1 . ALA 19 19 30580 1 . GLU 20 20 30580 1 . HIS 21 21 30580 1 . GLY 22 22 30580 1 . VAL 23 23 30580 1 . GLU 24 24 30580 1 . ARG 25 25 30580 1 . GLN 26 26 30580 1 . ARG 27 27 30580 1 . ARG 28 28 30580 1 . CYS 29 29 30580 1 . GLN 30 30 30580 1 . GLN 31 31 30580 1 . VAL 32 32 30580 1 . CYS 33 33 30580 1 . GLU 34 34 30580 1 . LYS 35 35 30580 1 . ARG 36 36 30580 1 . LEU 37 37 30580 1 . ARG 38 38 30580 1 . GLU 39 39 30580 1 . ARG 40 40 30580 1 . GLU 41 41 30580 1 . GLY 42 42 30580 1 . ARG 43 43 30580 1 . ARG 44 44 30580 1 . GLU 45 45 30580 1 . VAL 46 46 30580 1 . ASP 47 47 30580 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 30580 _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 . 3670 organism . 'Luffa aegyptiaca' 'Sponge gourd' . . Eukaryota Viridiplantae Luffa aegyptiaca . . . . . . . . . . . . . 30580 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 30580 _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' . . . . . . . . . . . . . . . . 30580 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30580 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL Luffin P1, 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 'Luffin P1' 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30580 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 30580 _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 30580 1 pH 4 0.2 pH 30580 1 pressure 1 . atm 30580 1 temperature 298 . K 30580 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 30580 _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 30580 2 pH 4 0.2 pH 30580 2 pressure 1 . atm 30580 2 temperature 288 . K 30580 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 30580 _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 30580 3 pH 4 0.2 pH 30580 3 pressure 1 . atm 30580 3 temperature 293 . K 30580 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 30580 _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 30580 4 pH 4 0.2 pH 30580 4 pressure 1 . atm 30580 4 temperature 303 . K 30580 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 30580 _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 30580 5 pH 4 0.2 pH 30580 5 pressure 1 . atm 30580 5 temperature 308 . K 30580 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30580 _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' . . 30580 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30580 1 processing 30580 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30580 _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' . . 30580 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30580 2 'peak picking' 30580 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30580 _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' . . 30580 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30580 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30580 _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' . . 30580 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30580 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 30580 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avence 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 30580 _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 'Avence III' . 700 . . . 30580 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 30580 _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 . . . . . . . . . . . . . . . . 30580 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30580 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30580 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30580 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30580 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30580 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30580 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30580 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 30580 _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 . . . . . 30580 1 H 1 water protons . . . . ppm 4.77 internal direct 1.0 . . . . . 30580 1 N 15 water protons . . . . ppm 4.77 internal indirect 0.10132912 . . . . . 30580 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 30580 _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' . . . 30580 1 2 '2D 1H-1H NOESY' . . . 30580 1 3 '2D 1H-15N HSQC' . . . 30580 1 4 '2D 1H-13C HSQC' . . . 30580 1 5 '2D 1H-1H NOESY' . . . 30580 1 6 '2D 1H-1H NOESY' . . . 30580 1 7 '2D 1H-1H NOESY' . . . 30580 1 8 '2D 1H-1H NOESY' . . . 30580 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 PRO HA H 1 4.397 0.000 . . . . . . A 1 PRO HA . 30580 1 2 . 1 1 1 1 PRO HB2 H 1 2.457 0.000 . . . . . . A 1 PRO HB2 . 30580 1 3 . 1 1 1 1 PRO HB3 H 1 2.022 0.000 . . . . . . A 1 PRO HB3 . 30580 1 4 . 1 1 1 1 PRO HG2 H 1 2.051 0.000 . . . . . . A 1 PRO HG2 . 30580 1 5 . 1 1 1 1 PRO HG3 H 1 2.051 0.000 . . . . . . A 1 PRO HG3 . 30580 1 6 . 1 1 1 1 PRO HD2 H 1 3.378 0.000 . . . . . . A 1 PRO HD2 . 30580 1 7 . 1 1 1 1 PRO HD3 H 1 3.378 0.000 . . . . . . A 1 PRO HD3 . 30580 1 8 . 1 1 1 1 PRO CA C 13 62.232 0.000 . . . . . . A 1 PRO CA . 30580 1 9 . 1 1 1 1 PRO CB C 13 32.356 0.000 . . . . . . A 1 PRO CB . 30580 1 10 . 1 1 2 2 ARG H H 1 8.800 0.000 . . . . . . A 2 ARG H . 30580 1 11 . 1 1 2 2 ARG HA H 1 4.336 0.000 . . . . . . A 2 ARG HA . 30580 1 12 . 1 1 2 2 ARG HB2 H 1 1.850 0.000 . . . . . . A 2 ARG HB2 . 30580 1 13 . 1 1 2 2 ARG HB3 H 1 1.782 0.000 . . . . . . A 2 ARG HB3 . 30580 1 14 . 1 1 2 2 ARG HG2 H 1 1.671 0.000 . . . . . . A 2 ARG HG2 . 30580 1 15 . 1 1 2 2 ARG HG3 H 1 1.671 0.000 . . . . . . A 2 ARG HG3 . 30580 1 16 . 1 1 2 2 ARG HD2 H 1 3.185 0.000 . . . . . . A 2 ARG HD2 . 30580 1 17 . 1 1 2 2 ARG HD3 H 1 3.185 0.000 . . . . . . A 2 ARG HD3 . 30580 1 18 . 1 1 2 2 ARG HE H 1 7.263 0.007 . . . . . . A 2 ARG HE . 30580 1 19 . 1 1 2 2 ARG CA C 13 55.841 0.000 . . . . . . A 2 ARG CA . 30580 1 20 . 1 1 2 2 ARG CB C 13 30.757 0.000 . . . . . . A 2 ARG CB . 30580 1 21 . 1 1 2 2 ARG N N 15 120.953 0.000 . . . . . . A 2 ARG N . 30580 1 22 . 1 1 3 3 GLY H H 1 8.592 0.000 . . . . . . A 3 GLY H . 30580 1 23 . 1 1 3 3 GLY HA2 H 1 4.070 0.000 . . . . . . A 3 GLY HA2 . 30580 1 24 . 1 1 3 3 GLY HA3 H 1 3.917 0.000 . . . . . . A 3 GLY HA3 . 30580 1 25 . 1 1 3 3 GLY CA C 13 44.688 0.000 . . . . . . A 3 GLY CA . 30580 1 26 . 1 1 3 3 GLY N N 15 110.747 0.000 . . . . . . A 3 GLY N . 30580 1 27 . 1 1 4 4 SER H H 1 8.482 0.000 . . . . . . A 4 SER H . 30580 1 28 . 1 1 4 4 SER HA H 1 4.829 0.000 . . . . . . A 4 SER HA . 30580 1 29 . 1 1 4 4 SER HB2 H 1 4.121 0.000 . . . . . . A 4 SER HB2 . 30580 1 30 . 1 1 4 4 SER HB3 H 1 3.960 0.000 . . . . . . A 4 SER HB3 . 30580 1 31 . 1 1 4 4 SER CB C 13 63.286 0.000 . . . . . . A 4 SER CB . 30580 1 32 . 1 1 4 4 SER N N 15 116.914 0.000 . . . . . . A 4 SER N . 30580 1 33 . 1 1 5 5 PRO HA H 1 4.328 0.000 . . . . . . A 5 PRO HA . 30580 1 34 . 1 1 5 5 PRO HB2 H 1 2.246 0.000 . . . . . . A 5 PRO HB2 . 30580 1 35 . 1 1 5 5 PRO HB3 H 1 1.926 0.000 . . . . . . A 5 PRO HB3 . 30580 1 36 . 1 1 5 5 PRO HG2 H 1 2.151 0.000 . . . . . . A 5 PRO HG2 . 30580 1 37 . 1 1 5 5 PRO HG3 H 1 1.960 0.000 . . . . . . A 5 PRO HG3 . 30580 1 38 . 1 1 5 5 PRO HD2 H 1 3.903 0.000 . . . . . . A 5 PRO HD2 . 30580 1 39 . 1 1 5 5 PRO HD3 H 1 3.903 0.000 . . . . . . A 5 PRO HD3 . 30580 1 40 . 1 1 5 5 PRO CA C 13 65.089 0.000 . . . . . . A 5 PRO CA . 30580 1 41 . 1 1 5 5 PRO CB C 13 31.995 0.000 . . . . . . A 5 PRO CB . 30580 1 42 . 1 1 6 6 ARG H H 1 8.475 0.001 . . . . . . A 6 ARG H . 30580 1 43 . 1 1 6 6 ARG HA H 1 4.211 0.000 . . . . . . A 6 ARG HA . 30580 1 44 . 1 1 6 6 ARG HB2 H 1 1.889 0.000 . . . . . . A 6 ARG HB2 . 30580 1 45 . 1 1 6 6 ARG HB3 H 1 1.751 0.000 . . . . . . A 6 ARG HB3 . 30580 1 46 . 1 1 6 6 ARG HG2 H 1 1.667 0.000 . . . . . . A 6 ARG HG2 . 30580 1 47 . 1 1 6 6 ARG HG3 H 1 1.667 0.000 . . . . . . A 6 ARG HG3 . 30580 1 48 . 1 1 6 6 ARG HD2 H 1 3.189 0.000 . . . . . . A 6 ARG HD2 . 30580 1 49 . 1 1 6 6 ARG HD3 H 1 3.189 0.000 . . . . . . A 6 ARG HD3 . 30580 1 50 . 1 1 6 6 ARG HE H 1 7.441 0.000 . . . . . . A 6 ARG HE . 30580 1 51 . 1 1 6 6 ARG CA C 13 58.370 0.000 . . . . . . A 6 ARG CA . 30580 1 52 . 1 1 6 6 ARG CB C 13 29.869 0.000 . . . . . . A 6 ARG CB . 30580 1 53 . 1 1 6 6 ARG N N 15 118.165 0.000 . . . . . . A 6 ARG N . 30580 1 54 . 1 1 7 7 THR H H 1 7.891 0.000 . . . . . . A 7 THR H . 30580 1 55 . 1 1 7 7 THR HA H 1 4.137 0.000 . . . . . . A 7 THR HA . 30580 1 56 . 1 1 7 7 THR HB H 1 4.344 0.000 . . . . . . A 7 THR HB . 30580 1 57 . 1 1 7 7 THR HG21 H 1 1.293 0.001 . . . . . . A 7 THR HG21 . 30580 1 58 . 1 1 7 7 THR HG22 H 1 1.293 0.001 . . . . . . A 7 THR HG22 . 30580 1 59 . 1 1 7 7 THR HG23 H 1 1.293 0.001 . . . . . . A 7 THR HG23 . 30580 1 60 . 1 1 7 7 THR CA C 13 65.089 0.000 . . . . . . A 7 THR CA . 30580 1 61 . 1 1 7 7 THR CB C 13 68.807 0.000 . . . . . . A 7 THR CB . 30580 1 62 . 1 1 7 7 THR CG2 C 13 21.838 0.000 . . . . . . A 7 THR CG2 . 30580 1 63 . 1 1 7 7 THR N N 15 113.757 0.000 . . . . . . A 7 THR N . 30580 1 64 . 1 1 8 8 GLU H H 1 8.390 0.000 . . . . . . A 8 GLU H . 30580 1 65 . 1 1 8 8 GLU HA H 1 4.126 0.000 . . . . . . A 8 GLU HA . 30580 1 66 . 1 1 8 8 GLU HB2 H 1 2.059 0.000 . . . . . . A 8 GLU HB2 . 30580 1 67 . 1 1 8 8 GLU HB3 H 1 1.949 0.001 . . . . . . A 8 GLU HB3 . 30580 1 68 . 1 1 8 8 GLU HG2 H 1 2.360 0.001 . . . . . . A 8 GLU HG2 . 30580 1 69 . 1 1 8 8 GLU HG3 H 1 2.360 0.001 . . . . . . A 8 GLU HG3 . 30580 1 70 . 1 1 8 8 GLU CA C 13 59.002 0.000 . . . . . . A 8 GLU CA . 30580 1 71 . 1 1 8 8 GLU CB C 13 29.153 0.000 . . . . . . A 8 GLU CB . 30580 1 72 . 1 1 8 8 GLU N N 15 122.226 0.000 . . . . . . A 8 GLU N . 30580 1 73 . 1 1 9 9 TYR H H 1 8.229 0.002 . . . . . . A 9 TYR H . 30580 1 74 . 1 1 9 9 TYR HA H 1 4.621 0.000 . . . . . . A 9 TYR HA . 30580 1 75 . 1 1 9 9 TYR HB2 H 1 3.206 0.007 . . . . . . A 9 TYR HB2 . 30580 1 76 . 1 1 9 9 TYR HB3 H 1 3.140 0.005 . . . . . . A 9 TYR HB3 . 30580 1 77 . 1 1 9 9 TYR HD1 H 1 7.030 0.000 . . . . . . A 9 TYR HD1 . 30580 1 78 . 1 1 9 9 TYR HD2 H 1 7.030 0.000 . . . . . . A 9 TYR HD2 . 30580 1 79 . 1 1 9 9 TYR HE1 H 1 6.643 0.002 . . . . . . A 9 TYR HE1 . 30580 1 80 . 1 1 9 9 TYR HE2 H 1 6.643 0.002 . . . . . . A 9 TYR HE2 . 30580 1 81 . 1 1 9 9 TYR CA C 13 60.459 0.000 . . . . . . A 9 TYR CA . 30580 1 82 . 1 1 9 9 TYR CB C 13 38.784 0.000 . . . . . . A 9 TYR CB . 30580 1 83 . 1 1 9 9 TYR N N 15 121.633 0.000 . . . . . . A 9 TYR N . 30580 1 84 . 1 1 10 10 GLU H H 1 8.382 0.000 . . . . . . A 10 GLU H . 30580 1 85 . 1 1 10 10 GLU HA H 1 3.701 0.000 . . . . . . A 10 GLU HA . 30580 1 86 . 1 1 10 10 GLU HB2 H 1 2.228 0.000 . . . . . . A 10 GLU HB2 . 30580 1 87 . 1 1 10 10 GLU HB3 H 1 2.228 0.000 . . . . . . A 10 GLU HB3 . 30580 1 88 . 1 1 10 10 GLU HG2 H 1 2.422 0.000 . . . . . . A 10 GLU HG2 . 30580 1 89 . 1 1 10 10 GLU HG3 H 1 2.422 0.000 . . . . . . A 10 GLU HG3 . 30580 1 90 . 1 1 10 10 GLU CA C 13 60.178 0.000 . . . . . . A 10 GLU CA . 30580 1 91 . 1 1 10 10 GLU CB C 13 28.813 0.000 . . . . . . A 10 GLU CB . 30580 1 92 . 1 1 10 10 GLU N N 15 121.798 0.000 . . . . . . A 10 GLU N . 30580 1 93 . 1 1 11 11 ALA H H 1 7.877 0.000 . . . . . . A 11 ALA H . 30580 1 94 . 1 1 11 11 ALA HA H 1 4.090 0.006 . . . . . . A 11 ALA HA . 30580 1 95 . 1 1 11 11 ALA HB1 H 1 1.446 0.000 . . . . . . A 11 ALA HB1 . 30580 1 96 . 1 1 11 11 ALA HB2 H 1 1.446 0.000 . . . . . . A 11 ALA HB2 . 30580 1 97 . 1 1 11 11 ALA HB3 H 1 1.446 0.000 . . . . . . A 11 ALA HB3 . 30580 1 98 . 1 1 11 11 ALA CA C 13 54.823 0.000 . . . . . . A 11 ALA CA . 30580 1 99 . 1 1 11 11 ALA CB C 13 17.738 0.000 . . . . . . A 11 ALA CB . 30580 1 100 . 1 1 11 11 ALA N N 15 115.834 0.000 . . . . . . A 11 ALA N . 30580 1 101 . 1 1 12 12 CYS H H 1 8.125 0.004 . . . . . . A 12 CYS H . 30580 1 102 . 1 1 12 12 CYS HA H 1 4.145 0.000 . . . . . . A 12 CYS HA . 30580 1 103 . 1 1 12 12 CYS HB2 H 1 3.486 0.000 . . . . . . A 12 CYS HB2 . 30580 1 104 . 1 1 12 12 CYS HB3 H 1 3.115 0.000 . . . . . . A 12 CYS HB3 . 30580 1 105 . 1 1 12 12 CYS CA C 13 58.124 0.000 . . . . . . A 12 CYS CA . 30580 1 106 . 1 1 12 12 CYS CB C 13 36.840 0.000 . . . . . . A 12 CYS CB . 30580 1 107 . 1 1 12 12 CYS N N 15 119.729 0.000 . . . . . . A 12 CYS N . 30580 1 108 . 1 1 13 13 ARG H H 1 8.289 0.000 . . . . . . A 13 ARG H . 30580 1 109 . 1 1 13 13 ARG HA H 1 3.633 0.000 . . . . . . A 13 ARG HA . 30580 1 110 . 1 1 13 13 ARG HB2 H 1 1.702 0.000 . . . . . . A 13 ARG HB2 . 30580 1 111 . 1 1 13 13 ARG HB3 H 1 1.579 0.000 . . . . . . A 13 ARG HB3 . 30580 1 112 . 1 1 13 13 ARG HG2 H 1 1.374 0.000 . . . . . . A 13 ARG HG2 . 30580 1 113 . 1 1 13 13 ARG HG3 H 1 1.233 0.000 . . . . . . A 13 ARG HG3 . 30580 1 114 . 1 1 13 13 ARG HD2 H 1 3.021 0.001 . . . . . . A 13 ARG HD2 . 30580 1 115 . 1 1 13 13 ARG HD3 H 1 2.792 0.000 . . . . . . A 13 ARG HD3 . 30580 1 116 . 1 1 13 13 ARG HE H 1 7.247 0.000 . . . . . . A 13 ARG HE . 30580 1 117 . 1 1 13 13 ARG CA C 13 60.126 0.000 . . . . . . A 13 ARG CA . 30580 1 118 . 1 1 13 13 ARG CB C 13 29.800 0.000 . . . . . . A 13 ARG CB . 30580 1 119 . 1 1 13 13 ARG CG C 13 27.301 0.000 . . . . . . A 13 ARG CG . 30580 1 120 . 1 1 13 13 ARG N N 15 120.097 0.000 . . . . . . A 13 ARG N . 30580 1 121 . 1 1 14 14 VAL H H 1 7.876 0.003 . . . . . . A 14 VAL H . 30580 1 122 . 1 1 14 14 VAL HA H 1 3.687 0.000 . . . . . . A 14 VAL HA . 30580 1 123 . 1 1 14 14 VAL HB H 1 2.027 0.000 . . . . . . A 14 VAL HB . 30580 1 124 . 1 1 14 14 VAL HG21 H 1 0.935 0.000 . . . . . . A 14 VAL HG21 . 30580 1 125 . 1 1 14 14 VAL HG22 H 1 0.935 0.000 . . . . . . A 14 VAL HG22 . 30580 1 126 . 1 1 14 14 VAL HG23 H 1 0.935 0.000 . . . . . . A 14 VAL HG23 . 30580 1 127 . 1 1 14 14 VAL CA C 13 66.201 0.000 . . . . . . A 14 VAL CA . 30580 1 128 . 1 1 14 14 VAL CB C 13 32.843 0.000 . . . . . . A 14 VAL CB . 30580 1 129 . 1 1 14 14 VAL CG1 C 13 22.603 0.000 . . . . . . A 14 VAL CG1 . 30580 1 130 . 1 1 14 14 VAL CG2 C 13 21.033 0.000 . . . . . . A 14 VAL CG2 . 30580 1 131 . 1 1 14 14 VAL N N 15 119.714 0.000 . . . . . . A 14 VAL N . 30580 1 132 . 1 1 15 15 ARG H H 1 8.230 0.000 . . . . . . A 15 ARG H . 30580 1 133 . 1 1 15 15 ARG HA H 1 3.845 0.000 . . . . . . A 15 ARG HA . 30580 1 134 . 1 1 15 15 ARG HB2 H 1 1.712 0.000 . . . . . . A 15 ARG HB2 . 30580 1 135 . 1 1 15 15 ARG HB3 H 1 1.589 0.000 . . . . . . A 15 ARG HB3 . 30580 1 136 . 1 1 15 15 ARG HG2 H 1 2.078 0.000 . . . . . . A 15 ARG HG2 . 30580 1 137 . 1 1 15 15 ARG HG3 H 1 1.950 0.000 . . . . . . A 15 ARG HG3 . 30580 1 138 . 1 1 15 15 ARG HD2 H 1 3.184 0.000 . . . . . . A 15 ARG HD2 . 30580 1 139 . 1 1 15 15 ARG HD3 H 1 3.184 0.000 . . . . . . A 15 ARG HD3 . 30580 1 140 . 1 1 15 15 ARG CA C 13 58.563 0.000 . . . . . . A 15 ARG CA . 30580 1 141 . 1 1 15 15 ARG CB C 13 29.858 0.000 . . . . . . A 15 ARG CB . 30580 1 142 . 1 1 15 15 ARG N N 15 119.570 0.000 . . . . . . A 15 ARG N . 30580 1 143 . 1 1 16 16 CYS H H 1 7.985 0.000 . . . . . . A 16 CYS H . 30580 1 144 . 1 1 16 16 CYS HA H 1 4.435 0.001 . . . . . . A 16 CYS HA . 30580 1 145 . 1 1 16 16 CYS HB2 H 1 3.218 0.000 . . . . . . A 16 CYS HB2 . 30580 1 146 . 1 1 16 16 CYS HB3 H 1 2.993 0.000 . . . . . . A 16 CYS HB3 . 30580 1 147 . 1 1 16 16 CYS CA C 13 53.980 0.000 . . . . . . A 16 CYS CA . 30580 1 148 . 1 1 16 16 CYS CB C 13 37.316 0.000 . . . . . . A 16 CYS CB . 30580 1 149 . 1 1 16 16 CYS N N 15 115.621 0.000 . . . . . . A 16 CYS N . 30580 1 150 . 1 1 17 17 GLN H H 1 7.577 0.000 . . . . . . A 17 GLN H . 30580 1 151 . 1 1 17 17 GLN HA H 1 4.030 0.000 . . . . . . A 17 GLN HA . 30580 1 152 . 1 1 17 17 GLN HB2 H 1 2.319 0.001 . . . . . . A 17 GLN HB2 . 30580 1 153 . 1 1 17 17 GLN HB3 H 1 2.181 0.001 . . . . . . A 17 GLN HB3 . 30580 1 154 . 1 1 17 17 GLN HG2 H 1 2.452 0.001 . . . . . . A 17 GLN HG2 . 30580 1 155 . 1 1 17 17 GLN HG3 H 1 2.452 0.001 . . . . . . A 17 GLN HG3 . 30580 1 156 . 1 1 17 17 GLN CA C 13 57.825 0.000 . . . . . . A 17 GLN CA . 30580 1 157 . 1 1 17 17 GLN CB C 13 28.149 0.000 . . . . . . A 17 GLN CB . 30580 1 158 . 1 1 17 17 GLN N N 15 116.690 0.000 . . . . . . A 17 GLN N . 30580 1 159 . 1 1 18 18 VAL H H 1 7.695 0.000 . . . . . . A 18 VAL H . 30580 1 160 . 1 1 18 18 VAL HA H 1 4.077 0.000 . . . . . . A 18 VAL HA . 30580 1 161 . 1 1 18 18 VAL HB H 1 2.111 0.000 . . . . . . A 18 VAL HB . 30580 1 162 . 1 1 18 18 VAL HG21 H 1 0.945 0.000 . . . . . . A 18 VAL HG21 . 30580 1 163 . 1 1 18 18 VAL HG22 H 1 0.945 0.000 . . . . . . A 18 VAL HG22 . 30580 1 164 . 1 1 18 18 VAL HG23 H 1 0.945 0.000 . . . . . . A 18 VAL HG23 . 30580 1 165 . 1 1 18 18 VAL CA C 13 63.444 0.000 . . . . . . A 18 VAL CA . 30580 1 166 . 1 1 18 18 VAL CB C 13 32.839 0.000 . . . . . . A 18 VAL CB . 30580 1 167 . 1 1 18 18 VAL CG1 C 13 21.024 0.000 . . . . . . A 18 VAL CG1 . 30580 1 168 . 1 1 18 18 VAL CG2 C 13 20.976 0.000 . . . . . . A 18 VAL CG2 . 30580 1 169 . 1 1 18 18 VAL N N 15 114.903 0.000 . . . . . . A 18 VAL N . 30580 1 170 . 1 1 19 19 ALA H H 1 8.342 0.000 . . . . . . A 19 ALA H . 30580 1 171 . 1 1 19 19 ALA HA H 1 4.322 0.000 . . . . . . A 19 ALA HA . 30580 1 172 . 1 1 19 19 ALA HB1 H 1 1.441 0.000 . . . . . . A 19 ALA HB1 . 30580 1 173 . 1 1 19 19 ALA HB2 H 1 1.441 0.000 . . . . . . A 19 ALA HB2 . 30580 1 174 . 1 1 19 19 ALA HB3 H 1 1.441 0.000 . . . . . . A 19 ALA HB3 . 30580 1 175 . 1 1 19 19 ALA CA C 13 53.313 0.000 . . . . . . A 19 ALA CA . 30580 1 176 . 1 1 19 19 ALA CB C 13 20.304 0.000 . . . . . . A 19 ALA CB . 30580 1 177 . 1 1 19 19 ALA N N 15 120.843 0.000 . . . . . . A 19 ALA N . 30580 1 178 . 1 1 20 20 GLU H H 1 7.296 0.000 . . . . . . A 20 GLU H . 30580 1 179 . 1 1 20 20 GLU HA H 1 4.662 0.000 . . . . . . A 20 GLU HA . 30580 1 180 . 1 1 20 20 GLU HB2 H 1 2.046 0.000 . . . . . . A 20 GLU HB2 . 30580 1 181 . 1 1 20 20 GLU HB3 H 1 1.768 0.000 . . . . . . A 20 GLU HB3 . 30580 1 182 . 1 1 20 20 GLU HG2 H 1 2.342 0.000 . . . . . . A 20 GLU HG2 . 30580 1 183 . 1 1 20 20 GLU HG3 H 1 2.216 0.000 . . . . . . A 20 GLU HG3 . 30580 1 184 . 1 1 20 20 GLU CB C 13 29.833 0.000 . . . . . . A 20 GLU CB . 30580 1 185 . 1 1 20 20 GLU N N 15 116.497 0.000 . . . . . . A 20 GLU N . 30580 1 186 . 1 1 21 21 HIS H H 1 8.724 0.001 . . . . . . A 21 HIS H . 30580 1 187 . 1 1 21 21 HIS HA H 1 4.717 0.000 . . . . . . A 21 HIS HA . 30580 1 188 . 1 1 21 21 HIS HB2 H 1 3.232 0.000 . . . . . . A 21 HIS HB2 . 30580 1 189 . 1 1 21 21 HIS HB3 H 1 3.116 0.000 . . . . . . A 21 HIS HB3 . 30580 1 190 . 1 1 21 21 HIS CB C 13 29.509 0.000 . . . . . . A 21 HIS CB . 30580 1 191 . 1 1 21 21 HIS N N 15 119.394 0.000 . . . . . . A 21 HIS N . 30580 1 192 . 1 1 22 22 GLY H H 1 8.469 0.000 . . . . . . A 22 GLY H . 30580 1 193 . 1 1 22 22 GLY HA2 H 1 4.401 0.000 . . . . . . A 22 GLY HA2 . 30580 1 194 . 1 1 22 22 GLY HA3 H 1 3.811 0.000 . . . . . . A 22 GLY HA3 . 30580 1 195 . 1 1 22 22 GLY CA C 13 44.251 0.000 . . . . . . A 22 GLY CA . 30580 1 196 . 1 1 22 22 GLY N N 15 113.008 0.000 . . . . . . A 22 GLY N . 30580 1 197 . 1 1 23 23 VAL H H 1 8.392 0.000 . . . . . . A 23 VAL H . 30580 1 198 . 1 1 23 23 VAL HA H 1 3.753 0.000 . . . . . . A 23 VAL HA . 30580 1 199 . 1 1 23 23 VAL HB H 1 2.051 0.000 . . . . . . A 23 VAL HB . 30580 1 200 . 1 1 23 23 VAL HG21 H 1 0.976 0.003 . . . . . . A 23 VAL HG21 . 30580 1 201 . 1 1 23 23 VAL HG22 H 1 0.976 0.003 . . . . . . A 23 VAL HG22 . 30580 1 202 . 1 1 23 23 VAL HG23 H 1 0.976 0.003 . . . . . . A 23 VAL HG23 . 30580 1 203 . 1 1 23 23 VAL CA C 13 66.148 0.000 . . . . . . A 23 VAL CA . 30580 1 204 . 1 1 23 23 VAL CB C 13 31.753 0.000 . . . . . . A 23 VAL CB . 30580 1 205 . 1 1 23 23 VAL CG1 C 13 21.536 0.000 . . . . . . A 23 VAL CG1 . 30580 1 206 . 1 1 23 23 VAL CG2 C 13 21.394 0.000 . . . . . . A 23 VAL CG2 . 30580 1 207 . 1 1 23 23 VAL N N 15 122.710 0.000 . . . . . . A 23 VAL N . 30580 1 208 . 1 1 24 24 GLU H H 1 8.588 0.000 . . . . . . A 24 GLU H . 30580 1 209 . 1 1 24 24 GLU HA H 1 4.083 0.000 . . . . . . A 24 GLU HA . 30580 1 210 . 1 1 24 24 GLU HB2 H 1 2.074 0.000 . . . . . . A 24 GLU HB2 . 30580 1 211 . 1 1 24 24 GLU HB3 H 1 2.074 0.000 . . . . . . A 24 GLU HB3 . 30580 1 212 . 1 1 24 24 GLU HG2 H 1 2.365 0.000 . . . . . . A 24 GLU HG2 . 30580 1 213 . 1 1 24 24 GLU HG3 H 1 2.365 0.000 . . . . . . A 24 GLU HG3 . 30580 1 214 . 1 1 24 24 GLU CA C 13 59.300 0.000 . . . . . . A 24 GLU CA . 30580 1 215 . 1 1 24 24 GLU CB C 13 29.191 0.000 . . . . . . A 24 GLU CB . 30580 1 216 . 1 1 24 24 GLU N N 15 120.163 0.000 . . . . . . A 24 GLU N . 30580 1 217 . 1 1 25 25 ARG H H 1 8.179 0.000 . . . . . . A 25 ARG H . 30580 1 218 . 1 1 25 25 ARG HA H 1 3.947 0.000 . . . . . . A 25 ARG HA . 30580 1 219 . 1 1 25 25 ARG HB2 H 1 1.927 0.000 . . . . . . A 25 ARG HB2 . 30580 1 220 . 1 1 25 25 ARG HB3 H 1 1.873 0.000 . . . . . . A 25 ARG HB3 . 30580 1 221 . 1 1 25 25 ARG HG2 H 1 1.793 0.000 . . . . . . A 25 ARG HG2 . 30580 1 222 . 1 1 25 25 ARG HG3 H 1 1.618 0.000 . . . . . . A 25 ARG HG3 . 30580 1 223 . 1 1 25 25 ARG HD2 H 1 3.375 0.000 . . . . . . A 25 ARG HD2 . 30580 1 224 . 1 1 25 25 ARG HD3 H 1 3.318 0.000 . . . . . . A 25 ARG HD3 . 30580 1 225 . 1 1 25 25 ARG HE H 1 7.416 0.000 . . . . . . A 25 ARG HE . 30580 1 226 . 1 1 25 25 ARG CA C 13 59.300 0.000 . . . . . . A 25 ARG CA . 30580 1 227 . 1 1 25 25 ARG CB C 13 27.725 0.000 . . . . . . A 25 ARG CB . 30580 1 228 . 1 1 25 25 ARG N N 15 119.088 0.000 . . . . . . A 25 ARG N . 30580 1 229 . 1 1 26 26 GLN H H 1 8.371 0.000 . . . . . . A 26 GLN H . 30580 1 230 . 1 1 26 26 GLN HA H 1 3.701 0.000 . . . . . . A 26 GLN HA . 30580 1 231 . 1 1 26 26 GLN HB2 H 1 2.226 0.000 . . . . . . A 26 GLN HB2 . 30580 1 232 . 1 1 26 26 GLN HB3 H 1 2.226 0.000 . . . . . . A 26 GLN HB3 . 30580 1 233 . 1 1 26 26 GLN HG2 H 1 2.421 0.000 . . . . . . A 26 GLN HG2 . 30580 1 234 . 1 1 26 26 GLN HG3 H 1 2.421 0.000 . . . . . . A 26 GLN HG3 . 30580 1 235 . 1 1 26 26 GLN CA C 13 56.983 0.000 . . . . . . A 26 GLN CA . 30580 1 236 . 1 1 26 26 GLN CB C 13 27.774 0.000 . . . . . . A 26 GLN CB . 30580 1 237 . 1 1 26 26 GLN N N 15 120.206 0.000 . . . . . . A 26 GLN N . 30580 1 238 . 1 1 27 27 ARG H H 1 8.486 0.000 . . . . . . A 27 ARG H . 30580 1 239 . 1 1 27 27 ARG HA H 1 4.050 0.000 . . . . . . A 27 ARG HA . 30580 1 240 . 1 1 27 27 ARG HB2 H 1 1.946 0.000 . . . . . . A 27 ARG HB2 . 30580 1 241 . 1 1 27 27 ARG HB3 H 1 1.797 0.000 . . . . . . A 27 ARG HB3 . 30580 1 242 . 1 1 27 27 ARG HG2 H 1 1.614 0.000 . . . . . . A 27 ARG HG2 . 30580 1 243 . 1 1 27 27 ARG HG3 H 1 1.614 0.000 . . . . . . A 27 ARG HG3 . 30580 1 244 . 1 1 27 27 ARG HD2 H 1 3.192 0.000 . . . . . . A 27 ARG HD2 . 30580 1 245 . 1 1 27 27 ARG HD3 H 1 3.192 0.000 . . . . . . A 27 ARG HD3 . 30580 1 246 . 1 1 27 27 ARG HE H 1 7.360 0.001 . . . . . . A 27 ARG HE . 30580 1 247 . 1 1 27 27 ARG CA C 13 59.423 0.000 . . . . . . A 27 ARG CA . 30580 1 248 . 1 1 27 27 ARG CB C 13 29.744 0.000 . . . . . . A 27 ARG CB . 30580 1 249 . 1 1 27 27 ARG N N 15 120.250 0.000 . . . . . . A 27 ARG N . 30580 1 250 . 1 1 28 28 ARG H H 1 7.970 0.000 . . . . . . A 28 ARG H . 30580 1 251 . 1 1 28 28 ARG HA H 1 4.092 0.000 . . . . . . A 28 ARG HA . 30580 1 252 . 1 1 28 28 ARG HB2 H 1 1.885 0.000 . . . . . . A 28 ARG HB2 . 30580 1 253 . 1 1 28 28 ARG HB3 H 1 1.789 0.000 . . . . . . A 28 ARG HB3 . 30580 1 254 . 1 1 28 28 ARG HG2 H 1 1.663 0.000 . . . . . . A 28 ARG HG2 . 30580 1 255 . 1 1 28 28 ARG HG3 H 1 1.663 0.000 . . . . . . A 28 ARG HG3 . 30580 1 256 . 1 1 28 28 ARG HD2 H 1 3.192 0.000 . . . . . . A 28 ARG HD2 . 30580 1 257 . 1 1 28 28 ARG HD3 H 1 3.192 0.000 . . . . . . A 28 ARG HD3 . 30580 1 258 . 1 1 28 28 ARG HE H 1 7.372 0.000 . . . . . . A 28 ARG HE . 30580 1 259 . 1 1 28 28 ARG CA C 13 59.599 0.000 . . . . . . A 28 ARG CA . 30580 1 260 . 1 1 28 28 ARG CB C 13 30.710 0.000 . . . . . . A 28 ARG CB . 30580 1 261 . 1 1 28 28 ARG N N 15 119.500 0.000 . . . . . . A 28 ARG N . 30580 1 262 . 1 1 29 29 CYS H H 1 7.774 0.002 . . . . . . A 29 CYS H . 30580 1 263 . 1 1 29 29 CYS HA H 1 4.268 0.001 . . . . . . A 29 CYS HA . 30580 1 264 . 1 1 29 29 CYS HB2 H 1 3.447 0.002 . . . . . . A 29 CYS HB2 . 30580 1 265 . 1 1 29 29 CYS HB3 H 1 2.997 0.002 . . . . . . A 29 CYS HB3 . 30580 1 266 . 1 1 29 29 CYS CA C 13 56.772 0.000 . . . . . . A 29 CYS CA . 30580 1 267 . 1 1 29 29 CYS CB C 13 35.041 0.000 . . . . . . A 29 CYS CB . 30580 1 268 . 1 1 29 29 CYS N N 15 119.133 0.000 . . . . . . A 29 CYS N . 30580 1 269 . 1 1 30 30 GLN H H 1 8.486 0.000 . . . . . . A 30 GLN H . 30580 1 270 . 1 1 30 30 GLN HA H 1 3.750 0.000 . . . . . . A 30 GLN HA . 30580 1 271 . 1 1 30 30 GLN HB2 H 1 2.259 0.000 . . . . . . A 30 GLN HB2 . 30580 1 272 . 1 1 30 30 GLN HB3 H 1 2.259 0.000 . . . . . . A 30 GLN HB3 . 30580 1 273 . 1 1 30 30 GLN HG2 H 1 2.561 0.000 . . . . . . A 30 GLN HG2 . 30580 1 274 . 1 1 30 30 GLN HG3 H 1 2.561 0.000 . . . . . . A 30 GLN HG3 . 30580 1 275 . 1 1 30 30 GLN CA C 13 59.599 0.000 . . . . . . A 30 GLN CA . 30580 1 276 . 1 1 30 30 GLN CB C 13 27.579 0.000 . . . . . . A 30 GLN CB . 30580 1 277 . 1 1 30 30 GLN N N 15 120.602 0.000 . . . . . . A 30 GLN N . 30580 1 278 . 1 1 31 31 GLN H H 1 8.186 0.000 . . . . . . A 31 GLN H . 30580 1 279 . 1 1 31 31 GLN HA H 1 4.140 0.000 . . . . . . A 31 GLN HA . 30580 1 280 . 1 1 31 31 GLN HB2 H 1 2.452 0.000 . . . . . . A 31 GLN HB2 . 30580 1 281 . 1 1 31 31 GLN HB3 H 1 2.354 0.000 . . . . . . A 31 GLN HB3 . 30580 1 282 . 1 1 31 31 GLN HG2 H 1 2.613 0.000 . . . . . . A 31 GLN HG2 . 30580 1 283 . 1 1 31 31 GLN HG3 H 1 2.613 0.000 . . . . . . A 31 GLN HG3 . 30580 1 284 . 1 1 31 31 GLN CA C 13 58.984 0.000 . . . . . . A 31 GLN CA . 30580 1 285 . 1 1 31 31 GLN CB C 13 34.135 0.000 . . . . . . A 31 GLN CB . 30580 1 286 . 1 1 31 31 GLN CG C 13 34.105 0.000 . . . . . . A 31 GLN CG . 30580 1 287 . 1 1 31 31 GLN N N 15 121.226 0.000 . . . . . . A 31 GLN N . 30580 1 288 . 1 1 32 32 VAL H H 1 7.855 0.000 . . . . . . A 32 VAL H . 30580 1 289 . 1 1 32 32 VAL HA H 1 3.720 0.000 . . . . . . A 32 VAL HA . 30580 1 290 . 1 1 32 32 VAL HB H 1 2.420 0.000 . . . . . . A 32 VAL HB . 30580 1 291 . 1 1 32 32 VAL HG21 H 1 0.971 0.000 . . . . . . A 32 VAL HG21 . 30580 1 292 . 1 1 32 32 VAL HG22 H 1 0.971 0.000 . . . . . . A 32 VAL HG22 . 30580 1 293 . 1 1 32 32 VAL HG23 H 1 0.971 0.000 . . . . . . A 32 VAL HG23 . 30580 1 294 . 1 1 32 32 VAL CA C 13 66.956 0.000 . . . . . . A 32 VAL CA . 30580 1 295 . 1 1 32 32 VAL CB C 13 31.030 0.000 . . . . . . A 32 VAL CB . 30580 1 296 . 1 1 32 32 VAL CG1 C 13 22.452 0.000 . . . . . . A 32 VAL CG1 . 30580 1 297 . 1 1 32 32 VAL CG2 C 13 20.580 0.000 . . . . . . A 32 VAL CG2 . 30580 1 298 . 1 1 32 32 VAL N N 15 115.560 0.000 . . . . . . A 32 VAL N . 30580 1 299 . 1 1 33 33 CYS H H 1 7.920 0.004 . . . . . . A 33 CYS H . 30580 1 300 . 1 1 33 33 CYS HA H 1 4.406 0.000 . . . . . . A 33 CYS HA . 30580 1 301 . 1 1 33 33 CYS HB2 H 1 3.288 0.000 . . . . . . A 33 CYS HB2 . 30580 1 302 . 1 1 33 33 CYS HB3 H 1 3.203 0.000 . . . . . . A 33 CYS HB3 . 30580 1 303 . 1 1 33 33 CYS CA C 13 57.049 0.000 . . . . . . A 33 CYS CA . 30580 1 304 . 1 1 33 33 CYS CB C 13 36.364 0.000 . . . . . . A 33 CYS CB . 30580 1 305 . 1 1 33 33 CYS N N 15 117.438 0.000 . . . . . . A 33 CYS N . 30580 1 306 . 1 1 34 34 GLU H H 1 8.386 0.004 . . . . . . A 34 GLU H . 30580 1 307 . 1 1 34 34 GLU HA H 1 4.041 0.000 . . . . . . A 34 GLU HA . 30580 1 308 . 1 1 34 34 GLU HB2 H 1 2.267 0.000 . . . . . . A 34 GLU HB2 . 30580 1 309 . 1 1 34 34 GLU HB3 H 1 2.267 0.000 . . . . . . A 34 GLU HB3 . 30580 1 310 . 1 1 34 34 GLU HG2 H 1 2.492 0.000 . . . . . . A 34 GLU HG2 . 30580 1 311 . 1 1 34 34 GLU HG3 H 1 2.492 0.000 . . . . . . A 34 GLU HG3 . 30580 1 312 . 1 1 34 34 GLU CA C 13 59.177 0.000 . . . . . . A 34 GLU CA . 30580 1 313 . 1 1 34 34 GLU CB C 13 33.743 0.000 . . . . . . A 34 GLU CB . 30580 1 314 . 1 1 34 34 GLU N N 15 120.560 0.000 . . . . . . A 34 GLU N . 30580 1 315 . 1 1 35 35 LYS H H 1 8.195 0.000 . . . . . . A 35 LYS H . 30580 1 316 . 1 1 35 35 LYS HA H 1 4.004 0.000 . . . . . . A 35 LYS HA . 30580 1 317 . 1 1 35 35 LYS HB2 H 1 1.995 0.000 . . . . . . A 35 LYS HB2 . 30580 1 318 . 1 1 35 35 LYS HB3 H 1 1.689 0.000 . . . . . . A 35 LYS HB3 . 30580 1 319 . 1 1 35 35 LYS HG2 H 1 1.564 0.000 . . . . . . A 35 LYS HG2 . 30580 1 320 . 1 1 35 35 LYS HG3 H 1 1.421 0.000 . . . . . . A 35 LYS HG3 . 30580 1 321 . 1 1 35 35 LYS CA C 13 59.581 0.000 . . . . . . A 35 LYS CA . 30580 1 322 . 1 1 35 35 LYS CB C 13 29.372 0.000 . . . . . . A 35 LYS CB . 30580 1 323 . 1 1 35 35 LYS CG C 13 24.946 0.000 . . . . . . A 35 LYS CG . 30580 1 324 . 1 1 35 35 LYS N N 15 120.157 0.000 . . . . . . A 35 LYS N . 30580 1 325 . 1 1 36 36 ARG H H 1 8.091 0.000 . . . . . . A 36 ARG H . 30580 1 326 . 1 1 36 36 ARG HA H 1 4.229 0.000 . . . . . . A 36 ARG HA . 30580 1 327 . 1 1 36 36 ARG HB2 H 1 1.961 0.000 . . . . . . A 36 ARG HB2 . 30580 1 328 . 1 1 36 36 ARG HB3 H 1 1.835 0.000 . . . . . . A 36 ARG HB3 . 30580 1 329 . 1 1 36 36 ARG HG2 H 1 1.729 0.000 . . . . . . A 36 ARG HG2 . 30580 1 330 . 1 1 36 36 ARG HG3 H 1 1.729 0.000 . . . . . . A 36 ARG HG3 . 30580 1 331 . 1 1 36 36 ARG HD2 H 1 3.257 0.000 . . . . . . A 36 ARG HD2 . 30580 1 332 . 1 1 36 36 ARG HD3 H 1 3.177 0.000 . . . . . . A 36 ARG HD3 . 30580 1 333 . 1 1 36 36 ARG HE H 1 7.567 0.000 . . . . . . A 36 ARG HE . 30580 1 334 . 1 1 36 36 ARG CA C 13 57.439 0.000 . . . . . . A 36 ARG CA . 30580 1 335 . 1 1 36 36 ARG CB C 13 30.186 0.000 . . . . . . A 36 ARG CB . 30580 1 336 . 1 1 36 36 ARG N N 15 117.957 0.000 . . . . . . A 36 ARG N . 30580 1 337 . 1 1 37 37 LEU H H 1 7.681 0.000 . . . . . . A 37 LEU H . 30580 1 338 . 1 1 37 37 LEU HA H 1 4.277 0.000 . . . . . . A 37 LEU HA . 30580 1 339 . 1 1 37 37 LEU HB2 H 1 1.821 0.002 . . . . . . A 37 LEU HB2 . 30580 1 340 . 1 1 37 37 LEU HB3 H 1 1.498 0.004 . . . . . . A 37 LEU HB3 . 30580 1 341 . 1 1 37 37 LEU HG H 1 1.346 0.000 . . . . . . A 37 LEU HG . 30580 1 342 . 1 1 37 37 LEU HD11 H 1 0.708 0.000 . . . . . . A 37 LEU HD11 . 30580 1 343 . 1 1 37 37 LEU HD12 H 1 0.708 0.000 . . . . . . A 37 LEU HD12 . 30580 1 344 . 1 1 37 37 LEU HD13 H 1 0.708 0.000 . . . . . . A 37 LEU HD13 . 30580 1 345 . 1 1 37 37 LEU HD21 H 1 0.327 0.000 . . . . . . A 37 LEU HD21 . 30580 1 346 . 1 1 37 37 LEU HD22 H 1 0.327 0.000 . . . . . . A 37 LEU HD22 . 30580 1 347 . 1 1 37 37 LEU HD23 H 1 0.327 0.000 . . . . . . A 37 LEU HD23 . 30580 1 348 . 1 1 37 37 LEU CA C 13 56.175 0.000 . . . . . . A 37 LEU CA . 30580 1 349 . 1 1 37 37 LEU CG C 13 26.838 0.000 . . . . . . A 37 LEU CG . 30580 1 350 . 1 1 37 37 LEU CD2 C 13 24.125 0.000 . . . . . . A 37 LEU CD2 . 30580 1 351 . 1 1 37 37 LEU N N 15 121.974 0.000 . . . . . . A 37 LEU N . 30580 1 352 . 1 1 38 38 ARG H H 1 8.015 0.000 . . . . . . A 38 ARG H . 30580 1 353 . 1 1 38 38 ARG HA H 1 4.039 0.000 . . . . . . A 38 ARG HA . 30580 1 354 . 1 1 38 38 ARG HB2 H 1 1.892 0.000 . . . . . . A 38 ARG HB2 . 30580 1 355 . 1 1 38 38 ARG HB3 H 1 1.751 0.000 . . . . . . A 38 ARG HB3 . 30580 1 356 . 1 1 38 38 ARG HG2 H 1 1.610 0.000 . . . . . . A 38 ARG HG2 . 30580 1 357 . 1 1 38 38 ARG HG3 H 1 1.610 0.000 . . . . . . A 38 ARG HG3 . 30580 1 358 . 1 1 38 38 ARG HD2 H 1 3.154 0.000 . . . . . . A 38 ARG HD2 . 30580 1 359 . 1 1 38 38 ARG HD3 H 1 3.154 0.000 . . . . . . A 38 ARG HD3 . 30580 1 360 . 1 1 38 38 ARG HE H 1 7.275 0.000 . . . . . . A 38 ARG HE . 30580 1 361 . 1 1 38 38 ARG CA C 13 58.580 0.000 . . . . . . A 38 ARG CA . 30580 1 362 . 1 1 38 38 ARG CB C 13 27.232 0.000 . . . . . . A 38 ARG CB . 30580 1 363 . 1 1 38 38 ARG N N 15 117.682 0.000 . . . . . . A 38 ARG N . 30580 1 364 . 1 1 39 39 GLU H H 1 8.041 0.000 . . . . . . A 39 GLU H . 30580 1 365 . 1 1 39 39 GLU HA H 1 4.137 0.000 . . . . . . A 39 GLU HA . 30580 1 366 . 1 1 39 39 GLU HB2 H 1 2.562 0.000 . . . . . . A 39 GLU HB2 . 30580 1 367 . 1 1 39 39 GLU HB3 H 1 2.393 0.000 . . . . . . A 39 GLU HB3 . 30580 1 368 . 1 1 39 39 GLU HG2 H 1 2.206 0.000 . . . . . . A 39 GLU HG2 . 30580 1 369 . 1 1 39 39 GLU HG3 H 1 2.121 0.000 . . . . . . A 39 GLU HG3 . 30580 1 370 . 1 1 39 39 GLU CA C 13 58.528 0.000 . . . . . . A 39 GLU CA . 30580 1 371 . 1 1 39 39 GLU CB C 13 34.828 0.000 . . . . . . A 39 GLU CB . 30580 1 372 . 1 1 39 39 GLU N N 15 118.858 0.000 . . . . . . A 39 GLU N . 30580 1 373 . 1 1 40 40 ARG H H 1 7.869 0.000 . . . . . . A 40 ARG H . 30580 1 374 . 1 1 40 40 ARG HA H 1 4.077 0.000 . . . . . . A 40 ARG HA . 30580 1 375 . 1 1 40 40 ARG HB2 H 1 1.946 0.000 . . . . . . A 40 ARG HB2 . 30580 1 376 . 1 1 40 40 ARG HB3 H 1 1.732 0.000 . . . . . . A 40 ARG HB3 . 30580 1 377 . 1 1 40 40 ARG HG2 H 1 1.443 0.000 . . . . . . A 40 ARG HG2 . 30580 1 378 . 1 1 40 40 ARG HG3 H 1 1.443 0.000 . . . . . . A 40 ARG HG3 . 30580 1 379 . 1 1 40 40 ARG HD2 H 1 3.181 0.000 . . . . . . A 40 ARG HD2 . 30580 1 380 . 1 1 40 40 ARG HD3 H 1 3.181 0.000 . . . . . . A 40 ARG HD3 . 30580 1 381 . 1 1 40 40 ARG HE H 1 7.231 0.000 . . . . . . A 40 ARG HE . 30580 1 382 . 1 1 40 40 ARG CA C 13 59.177 0.000 . . . . . . A 40 ARG CA . 30580 1 383 . 1 1 40 40 ARG CB C 13 29.432 0.000 . . . . . . A 40 ARG CB . 30580 1 384 . 1 1 40 40 ARG N N 15 125.701 0.000 . . . . . . A 40 ARG N . 30580 1 385 . 1 1 41 41 GLU H H 1 8.226 0.003 . . . . . . A 41 GLU H . 30580 1 386 . 1 1 41 41 GLU HA H 1 4.264 0.000 . . . . . . A 41 GLU HA . 30580 1 387 . 1 1 41 41 GLU HB2 H 1 2.105 0.000 . . . . . . A 41 GLU HB2 . 30580 1 388 . 1 1 41 41 GLU HB3 H 1 2.035 0.000 . . . . . . A 41 GLU HB3 . 30580 1 389 . 1 1 41 41 GLU HG2 H 1 2.524 0.004 . . . . . . A 41 GLU HG2 . 30580 1 390 . 1 1 41 41 GLU HG3 H 1 2.348 0.000 . . . . . . A 41 GLU HG3 . 30580 1 391 . 1 1 41 41 GLU CA C 13 59.792 0.000 . . . . . . A 41 GLU CA . 30580 1 392 . 1 1 41 41 GLU CB C 13 29.131 0.000 . . . . . . A 41 GLU CB . 30580 1 393 . 1 1 41 41 GLU N N 15 118.078 0.000 . . . . . . A 41 GLU N . 30580 1 394 . 1 1 42 42 GLY H H 1 8.081 0.009 . . . . . . A 42 GLY H . 30580 1 395 . 1 1 42 42 GLY HA2 H 1 3.958 0.003 . . . . . . A 42 GLY HA2 . 30580 1 396 . 1 1 42 42 GLY HA3 H 1 3.958 0.003 . . . . . . A 42 GLY HA3 . 30580 1 397 . 1 1 42 42 GLY CA C 13 45.550 0.000 . . . . . . A 42 GLY CA . 30580 1 398 . 1 1 42 42 GLY N N 15 119.179 0.000 . . . . . . A 42 GLY N . 30580 1 399 . 1 1 43 43 ARG H H 1 8.004 0.000 . . . . . . A 43 ARG H . 30580 1 400 . 1 1 43 43 ARG HA H 1 4.348 0.000 . . . . . . A 43 ARG HA . 30580 1 401 . 1 1 43 43 ARG HB2 H 1 1.881 0.000 . . . . . . A 43 ARG HB2 . 30580 1 402 . 1 1 43 43 ARG HB3 H 1 1.740 0.000 . . . . . . A 43 ARG HB3 . 30580 1 403 . 1 1 43 43 ARG HG2 H 1 1.633 0.000 . . . . . . A 43 ARG HG2 . 30580 1 404 . 1 1 43 43 ARG HG3 H 1 1.633 0.000 . . . . . . A 43 ARG HG3 . 30580 1 405 . 1 1 43 43 ARG HD2 H 1 3.185 0.000 . . . . . . A 43 ARG HD2 . 30580 1 406 . 1 1 43 43 ARG HD3 H 1 3.185 0.000 . . . . . . A 43 ARG HD3 . 30580 1 407 . 1 1 43 43 ARG HE H 1 7.229 0.000 . . . . . . A 43 ARG HE . 30580 1 408 . 1 1 43 43 ARG CA C 13 56.631 0.000 . . . . . . A 43 ARG CA . 30580 1 409 . 1 1 43 43 ARG CB C 13 30.698 0.000 . . . . . . A 43 ARG CB . 30580 1 410 . 1 1 43 43 ARG N N 15 119.836 0.000 . . . . . . A 43 ARG N . 30580 1 411 . 1 1 44 44 ARG H H 1 8.364 0.000 . . . . . . A 44 ARG H . 30580 1 412 . 1 1 44 44 ARG HA H 1 4.279 0.000 . . . . . . A 44 ARG HA . 30580 1 413 . 1 1 44 44 ARG HB2 H 1 1.835 0.000 . . . . . . A 44 ARG HB2 . 30580 1 414 . 1 1 44 44 ARG HB3 H 1 1.763 0.000 . . . . . . A 44 ARG HB3 . 30580 1 415 . 1 1 44 44 ARG HG2 H 1 1.610 0.000 . . . . . . A 44 ARG HG2 . 30580 1 416 . 1 1 44 44 ARG HG3 H 1 1.610 0.000 . . . . . . A 44 ARG HG3 . 30580 1 417 . 1 1 44 44 ARG HD2 H 1 3.185 0.000 . . . . . . A 44 ARG HD2 . 30580 1 418 . 1 1 44 44 ARG HD3 H 1 3.185 0.000 . . . . . . A 44 ARG HD3 . 30580 1 419 . 1 1 44 44 ARG HE H 1 7.210 0.000 . . . . . . A 44 ARG HE . 30580 1 420 . 1 1 44 44 ARG CA C 13 57.790 0.000 . . . . . . A 44 ARG CA . 30580 1 421 . 1 1 44 44 ARG CB C 13 30.306 0.000 . . . . . . A 44 ARG CB . 30580 1 422 . 1 1 44 44 ARG N N 15 121.589 0.000 . . . . . . A 44 ARG N . 30580 1 423 . 1 1 45 45 GLU H H 1 8.434 0.001 . . . . . . A 45 GLU H . 30580 1 424 . 1 1 45 45 GLU HA H 1 4.364 0.000 . . . . . . A 45 GLU HA . 30580 1 425 . 1 1 45 45 GLU HB2 H 1 2.068 0.000 . . . . . . A 45 GLU HB2 . 30580 1 426 . 1 1 45 45 GLU HB3 H 1 1.954 0.000 . . . . . . A 45 GLU HB3 . 30580 1 427 . 1 1 45 45 GLU HG2 H 1 2.374 0.000 . . . . . . A 45 GLU HG2 . 30580 1 428 . 1 1 45 45 GLU HG3 H 1 2.374 0.000 . . . . . . A 45 GLU HG3 . 30580 1 429 . 1 1 45 45 GLU CA C 13 55.841 0.000 . . . . . . A 45 GLU CA . 30580 1 430 . 1 1 45 45 GLU CB C 13 29.884 0.000 . . . . . . A 45 GLU CB . 30580 1 431 . 1 1 45 45 GLU N N 15 122.335 0.000 . . . . . . A 45 GLU N . 30580 1 432 . 1 1 46 46 VAL H H 1 8.161 0.003 . . . . . . A 46 VAL H . 30580 1 433 . 1 1 46 46 VAL HA H 1 4.137 0.000 . . . . . . A 46 VAL HA . 30580 1 434 . 1 1 46 46 VAL HB H 1 2.079 0.000 . . . . . . A 46 VAL HB . 30580 1 435 . 1 1 46 46 VAL HG21 H 1 0.898 0.000 . . . . . . A 46 VAL HG21 . 30580 1 436 . 1 1 46 46 VAL HG22 H 1 0.898 0.000 . . . . . . A 46 VAL HG22 . 30580 1 437 . 1 1 46 46 VAL HG23 H 1 0.898 0.000 . . . . . . A 46 VAL HG23 . 30580 1 438 . 1 1 46 46 VAL CA C 13 62.057 0.000 . . . . . . A 46 VAL CA . 30580 1 439 . 1 1 46 46 VAL CB C 13 32.808 0.000 . . . . . . A 46 VAL CB . 30580 1 440 . 1 1 46 46 VAL CG1 C 13 24.796 0.000 . . . . . . A 46 VAL CG1 . 30580 1 441 . 1 1 46 46 VAL CG2 C 13 20.075 0.000 . . . . . . A 46 VAL CG2 . 30580 1 442 . 1 1 46 46 VAL N N 15 120.569 0.000 . . . . . . A 46 VAL N . 30580 1 443 . 1 1 47 47 ASP H H 1 8.153 0.000 . . . . . . A 47 ASP H . 30580 1 444 . 1 1 47 47 ASP HA H 1 4.497 0.000 . . . . . . A 47 ASP HA . 30580 1 445 . 1 1 47 47 ASP HB2 H 1 2.820 0.000 . . . . . . A 47 ASP HB2 . 30580 1 446 . 1 1 47 47 ASP HB3 H 1 2.741 0.000 . . . . . . A 47 ASP HB3 . 30580 1 447 . 1 1 47 47 ASP CA C 13 53.963 0.000 . . . . . . A 47 ASP CA . 30580 1 448 . 1 1 47 47 ASP CB C 13 40.087 0.000 . . . . . . A 47 ASP CB . 30580 1 stop_ save_