data_30568 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30568 _Entry.Title ; SOLUTION STRUCTURE OF CN29, A TOXIN FROM CENTRUROIDES NOXIUS SCORPION VENOM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-06 _Entry.Accession_date 2019-02-06 _Entry.Last_release_date 2019-06-24 _Entry.Original_release_date 2019-06-24 _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' 30568 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 M. Delepierre M. . . . 30568 2 G. Gurrola G. B. . . 30568 3 L. Possani L. D. . . 30568 4 J. Guijarro J. I. . . 30568 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30568 'scorpion toxin' . 30568 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30568 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 168 30568 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 2019-02-06 update BMRB 'update entry citation' 30568 1 . . 2019-06-25 2019-02-06 original author 'original release' 30568 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6NW8 . 30568 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30568 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.toxicon.2019.06.013 _Citation.PubMed_ID 31226259 _Citation.Full_citation . _Citation.Title ; Cn29, a novel orphan peptide found in the venom of the scorpion Centruroides noxius: Structure and function. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full . _Citation.Journal_volume 167 _Citation.Journal_issue . _Citation.Journal_ASTM TOXIA6 _Citation.Journal_ISSN 0041-0101 _Citation.Journal_CSD 2043 _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 184 _Citation.Page_last 191 _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 G. Gurrola G. B. . . 30568 1 2 J. Guijarro J. I. . . 30568 1 3 M. Delepierre M. . . . 30568 1 4 R. Mendoza R. L.L. . . 30568 1 5 J. Cid-Uribe J. I. . . 30568 1 6 F. Coronas F. V. . . 30568 1 7 L. Possani L. D. . . 30568 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30568 _Assembly.ID 1 _Assembly.Name Cn29 _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 . . . . . . 30568 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 2 2 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 30568 1 2 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 30568 1 3 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 30568 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30568 _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 ; LCLSCRGGDYDCRVKGTCEN GKCVCGS ; _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 27 _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 2831.280 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The molecule contains three disulphide bridges: 2-23, 5-18, 12-25' _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 . LEU . 30568 1 2 . CYS . 30568 1 3 . LEU . 30568 1 4 . SER . 30568 1 5 . CYS . 30568 1 6 . ARG . 30568 1 7 . GLY . 30568 1 8 . GLY . 30568 1 9 . ASP . 30568 1 10 . TYR . 30568 1 11 . ASP . 30568 1 12 . CYS . 30568 1 13 . ARG . 30568 1 14 . VAL . 30568 1 15 . LYS . 30568 1 16 . GLY . 30568 1 17 . THR . 30568 1 18 . CYS . 30568 1 19 . GLU . 30568 1 20 . ASN . 30568 1 21 . GLY . 30568 1 22 . LYS . 30568 1 23 . CYS . 30568 1 24 . VAL . 30568 1 25 . CYS . 30568 1 26 . GLY . 30568 1 27 . SER . 30568 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 . LEU 1 1 30568 1 . CYS 2 2 30568 1 . LEU 3 3 30568 1 . SER 4 4 30568 1 . CYS 5 5 30568 1 . ARG 6 6 30568 1 . GLY 7 7 30568 1 . GLY 8 8 30568 1 . ASP 9 9 30568 1 . TYR 10 10 30568 1 . ASP 11 11 30568 1 . CYS 12 12 30568 1 . ARG 13 13 30568 1 . VAL 14 14 30568 1 . LYS 15 15 30568 1 . GLY 16 16 30568 1 . THR 17 17 30568 1 . CYS 18 18 30568 1 . GLU 19 19 30568 1 . ASN 20 20 30568 1 . GLY 21 21 30568 1 . LYS 22 22 30568 1 . CYS 23 23 30568 1 . VAL 24 24 30568 1 . CYS 25 25 30568 1 . GLY 26 26 30568 1 . SER 27 27 30568 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 30568 _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 . 6878 organism . 'Centruroides noxius' 'Mexican scorpion' . . Eukaryota Metazoa Centruroides noxius . . . . . . . . . . . . . 30568 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 30568 _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' . . . . . . . . . . . . . . . venom 30568 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30568 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.19 mM None Cn29, 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 Cn29 'natural abundance' 1 $assembly 1 $entity_1 . . 0.19 . . mM . . . . 30568 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 30568 _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 . M 30568 1 pH 4 1 pH 30568 1 pressure 1 . atm 30568 1 temperature 298.15 . K 30568 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30568 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30568 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30568 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30568 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30568 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30568 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30568 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30568 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30568 3 'peak picking' 30568 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30568 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30568 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30568 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30568 _Software.ID 5 _Software.Type . _Software.Name CNS _Software.Version 1.2.1 _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' . . 30568 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30568 5 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 30568 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30568 _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 NEO' . 800 . . . 30568 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 30568 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30568 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30568 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30568 1 4 '2D DQ-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30568 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 30568 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30568 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 30568 _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 0.01 _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 NOESY' . . . 30568 1 2 '2D DQF-COSY' . . . 30568 1 3 '2D 1H-1H TOCSY' . . . 30568 1 4 '2D DQ-COSY' . . . 30568 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 LEU HA H 1 4.194 0.01 . 1 . . . . A 1 LEU HA . 30568 1 2 . 1 1 1 1 LEU HB2 H 1 1.750 0.01 . 2 . . . . A 1 LEU HB2 . 30568 1 3 . 1 1 1 1 LEU HB3 H 1 1.750 0.01 . 2 . . . . A 1 LEU HB3 . 30568 1 4 . 1 1 1 1 LEU HG H 1 1.437 0.01 . 1 . . . . A 1 LEU HG . 30568 1 5 . 1 1 1 1 LEU HD11 H 1 0.952 0.01 . 2 . . . . A 1 LEU HD11 . 30568 1 6 . 1 1 1 1 LEU HD12 H 1 0.952 0.01 . 2 . . . . A 1 LEU HD12 . 30568 1 7 . 1 1 1 1 LEU HD13 H 1 0.952 0.01 . 2 . . . . A 1 LEU HD13 . 30568 1 8 . 1 1 1 1 LEU HD21 H 1 0.909 0.01 . 2 . . . . A 1 LEU HD21 . 30568 1 9 . 1 1 1 1 LEU HD22 H 1 0.909 0.01 . 2 . . . . A 1 LEU HD22 . 30568 1 10 . 1 1 1 1 LEU HD23 H 1 0.909 0.01 . 2 . . . . A 1 LEU HD23 . 30568 1 11 . 1 1 2 2 CYS H H 1 9.495 0.01 . 1 . . . . A 2 CYS H . 30568 1 12 . 1 1 2 2 CYS HA H 1 4.393 0.01 . 1 . . . . A 2 CYS HA . 30568 1 13 . 1 1 2 2 CYS HB2 H 1 3.200 0.01 . 2 . . . . A 2 CYS HB2 . 30568 1 14 . 1 1 2 2 CYS HB3 H 1 2.773 0.01 . 2 . . . . A 2 CYS HB3 . 30568 1 15 . 1 1 3 3 LEU H H 1 7.911 0.01 . 1 . . . . A 3 LEU H . 30568 1 16 . 1 1 3 3 LEU HA H 1 4.542 0.01 . 1 . . . . A 3 LEU HA . 30568 1 17 . 1 1 3 3 LEU HB2 H 1 1.596 0.01 . 2 . . . . A 3 LEU HB2 . 30568 1 18 . 1 1 3 3 LEU HB3 H 1 1.596 0.01 . 2 . . . . A 3 LEU HB3 . 30568 1 19 . 1 1 3 3 LEU HG H 1 1.441 0.01 . 1 . . . . A 3 LEU HG . 30568 1 20 . 1 1 3 3 LEU HD11 H 1 0.903 0.01 . 2 . . . . A 3 LEU HD11 . 30568 1 21 . 1 1 3 3 LEU HD12 H 1 0.903 0.01 . 2 . . . . A 3 LEU HD12 . 30568 1 22 . 1 1 3 3 LEU HD13 H 1 0.903 0.01 . 2 . . . . A 3 LEU HD13 . 30568 1 23 . 1 1 3 3 LEU HD21 H 1 0.870 0.01 . 2 . . . . A 3 LEU HD21 . 30568 1 24 . 1 1 3 3 LEU HD22 H 1 0.870 0.01 . 2 . . . . A 3 LEU HD22 . 30568 1 25 . 1 1 3 3 LEU HD23 H 1 0.870 0.01 . 2 . . . . A 3 LEU HD23 . 30568 1 26 . 1 1 4 4 SER H H 1 8.113 0.01 . 1 . . . . A 4 SER H . 30568 1 27 . 1 1 4 4 SER HA H 1 4.487 0.01 . 1 . . . . A 4 SER HA . 30568 1 28 . 1 1 4 4 SER HB2 H 1 3.949 0.01 . 2 . . . . A 4 SER HB2 . 30568 1 29 . 1 1 4 4 SER HB3 H 1 3.877 0.01 . 2 . . . . A 4 SER HB3 . 30568 1 30 . 1 1 5 5 CYS H H 1 7.541 0.01 . 1 . . . . A 5 CYS H . 30568 1 31 . 1 1 5 5 CYS HA H 1 4.906 0.01 . 1 . . . . A 5 CYS HA . 30568 1 32 . 1 1 5 5 CYS HB2 H 1 3.160 0.01 . 2 . . . . A 5 CYS HB2 . 30568 1 33 . 1 1 5 5 CYS HB3 H 1 2.655 0.01 . 2 . . . . A 5 CYS HB3 . 30568 1 34 . 1 1 6 6 ARG H H 1 8.133 0.01 . 1 . . . . A 6 ARG H . 30568 1 35 . 1 1 6 6 ARG HA H 1 4.468 0.01 . 1 . . . . A 6 ARG HA . 30568 1 36 . 1 1 6 6 ARG HB2 H 1 1.872 0.01 . 2 . . . . A 6 ARG HB2 . 30568 1 37 . 1 1 6 6 ARG HB3 H 1 1.823 0.01 . 2 . . . . A 6 ARG HB3 . 30568 1 38 . 1 1 6 6 ARG HG2 H 1 1.667 0.01 . 2 . . . . A 6 ARG HG2 . 30568 1 39 . 1 1 6 6 ARG HG3 H 1 1.667 0.01 . 2 . . . . A 6 ARG HG3 . 30568 1 40 . 1 1 6 6 ARG HD2 H 1 3.185 0.01 . 2 . . . . A 6 ARG HD2 . 30568 1 41 . 1 1 6 6 ARG HD3 H 1 3.185 0.01 . 2 . . . . A 6 ARG HD3 . 30568 1 42 . 1 1 6 6 ARG HE H 1 7.171 0.01 . 1 . . . . A 6 ARG HE . 30568 1 43 . 1 1 7 7 GLY H H 1 8.523 0.01 . 1 . . . . A 7 GLY H . 30568 1 44 . 1 1 7 7 GLY HA2 H 1 4.506 0.01 . 2 . . . . A 7 GLY HA2 . 30568 1 45 . 1 1 7 7 GLY HA3 H 1 3.700 0.01 . 2 . . . . A 7 GLY HA3 . 30568 1 46 . 1 1 8 8 GLY H H 1 8.011 0.01 . 1 . . . . A 8 GLY H . 30568 1 47 . 1 1 8 8 GLY HA2 H 1 4.133 0.01 . 2 . . . . A 8 GLY HA2 . 30568 1 48 . 1 1 8 8 GLY HA3 H 1 3.719 0.01 . 2 . . . . A 8 GLY HA3 . 30568 1 49 . 1 1 9 9 ASP H H 1 7.976 0.01 . 1 . . . . A 9 ASP H . 30568 1 50 . 1 1 9 9 ASP HA H 1 4.596 0.01 . 1 . . . . A 9 ASP HA . 30568 1 51 . 1 1 9 9 ASP HB2 H 1 3.136 0.01 . 2 . . . . A 9 ASP HB2 . 30568 1 52 . 1 1 9 9 ASP HB3 H 1 2.776 0.01 . 2 . . . . A 9 ASP HB3 . 30568 1 53 . 1 1 10 10 TYR H H 1 8.369 0.01 . 1 . . . . A 10 TYR H . 30568 1 54 . 1 1 10 10 TYR HA H 1 3.967 0.01 . 1 . . . . A 10 TYR HA . 30568 1 55 . 1 1 10 10 TYR HB2 H 1 3.133 0.01 . 2 . . . . A 10 TYR HB2 . 30568 1 56 . 1 1 10 10 TYR HB3 H 1 2.927 0.01 . 2 . . . . A 10 TYR HB3 . 30568 1 57 . 1 1 10 10 TYR HD1 H 1 7.121 0.01 . 3 . . . . A 10 TYR HD1 . 30568 1 58 . 1 1 10 10 TYR HD2 H 1 7.121 0.01 . 3 . . . . A 10 TYR HD2 . 30568 1 59 . 1 1 10 10 TYR HE1 H 1 6.781 0.01 . 3 . . . . A 10 TYR HE1 . 30568 1 60 . 1 1 10 10 TYR HE2 H 1 6.781 0.01 . 3 . . . . A 10 TYR HE2 . 30568 1 61 . 1 1 11 11 ASP H H 1 8.170 0.01 . 1 . . . . A 11 ASP H . 30568 1 62 . 1 1 11 11 ASP HA H 1 4.210 0.01 . 1 . . . . A 11 ASP HA . 30568 1 63 . 1 1 11 11 ASP HB2 H 1 2.650 0.01 . 2 . . . . A 11 ASP HB2 . 30568 1 64 . 1 1 11 11 ASP HB3 H 1 2.588 0.01 . 2 . . . . A 11 ASP HB3 . 30568 1 65 . 1 1 12 12 CYS H H 1 8.057 0.01 . 1 . . . . A 12 CYS H . 30568 1 66 . 1 1 12 12 CYS HA H 1 4.195 0.01 . 1 . . . . A 12 CYS HA . 30568 1 67 . 1 1 12 12 CYS HB2 H 1 3.258 0.01 . 2 . . . . A 12 CYS HB2 . 30568 1 68 . 1 1 12 12 CYS HB3 H 1 3.263 0.01 . 2 . . . . A 12 CYS HB3 . 30568 1 69 . 1 1 13 13 ARG H H 1 8.164 0.01 . 1 . . . . A 13 ARG H . 30568 1 70 . 1 1 13 13 ARG HA H 1 4.103 0.01 . 1 . . . . A 13 ARG HA . 30568 1 71 . 1 1 13 13 ARG HB2 H 1 1.913 0.01 . 2 . . . . A 13 ARG HB2 . 30568 1 72 . 1 1 13 13 ARG HB3 H 1 1.912 0.01 . 2 . . . . A 13 ARG HB3 . 30568 1 73 . 1 1 13 13 ARG HG2 H 1 1.725 0.01 . 2 . . . . A 13 ARG HG2 . 30568 1 74 . 1 1 13 13 ARG HG3 H 1 1.725 0.01 . 2 . . . . A 13 ARG HG3 . 30568 1 75 . 1 1 13 13 ARG HD2 H 1 3.256 0.01 . 2 . . . . A 13 ARG HD2 . 30568 1 76 . 1 1 13 13 ARG HD3 H 1 2.798 0.01 . 2 . . . . A 13 ARG HD3 . 30568 1 77 . 1 1 13 13 ARG HE H 1 7.289 0.01 . 1 . . . . A 13 ARG HE . 30568 1 78 . 1 1 13 13 ARG HH11 H 1 6.097 0.01 . 2 . . . . A 13 ARG HH11 . 30568 1 79 . 1 1 13 13 ARG HH12 H 1 6.097 0.01 . 2 . . . . A 13 ARG HH12 . 30568 1 80 . 1 1 13 13 ARG HH21 H 1 6.097 0.01 . 2 . . . . A 13 ARG HH21 . 30568 1 81 . 1 1 13 13 ARG HH22 H 1 6.097 0.01 . 2 . . . . A 13 ARG HH22 . 30568 1 82 . 1 1 14 14 VAL H H 1 7.873 0.01 . 1 . . . . A 14 VAL H . 30568 1 83 . 1 1 14 14 VAL HA H 1 3.765 0.01 . 1 . . . . A 14 VAL HA . 30568 1 84 . 1 1 14 14 VAL HB H 1 1.934 0.01 . 1 . . . . A 14 VAL HB . 30568 1 85 . 1 1 14 14 VAL HG11 H 1 0.822 0.01 . 2 . . . . A 14 VAL HG11 . 30568 1 86 . 1 1 14 14 VAL HG12 H 1 0.822 0.01 . 2 . . . . A 14 VAL HG12 . 30568 1 87 . 1 1 14 14 VAL HG13 H 1 0.822 0.01 . 2 . . . . A 14 VAL HG13 . 30568 1 88 . 1 1 14 14 VAL HG21 H 1 0.733 0.01 . 2 . . . . A 14 VAL HG21 . 30568 1 89 . 1 1 14 14 VAL HG22 H 1 0.733 0.01 . 2 . . . . A 14 VAL HG22 . 30568 1 90 . 1 1 14 14 VAL HG23 H 1 0.733 0.01 . 2 . . . . A 14 VAL HG23 . 30568 1 91 . 1 1 15 15 LYS H H 1 7.283 0.01 . 1 . . . . A 15 LYS H . 30568 1 92 . 1 1 15 15 LYS HA H 1 4.445 0.01 . 1 . . . . A 15 LYS HA . 30568 1 93 . 1 1 15 15 LYS HB2 H 1 1.832 0.01 . 2 . . . . A 15 LYS HB2 . 30568 1 94 . 1 1 15 15 LYS HB3 H 1 1.614 0.01 . 2 . . . . A 15 LYS HB3 . 30568 1 95 . 1 1 15 15 LYS HG2 H 1 1.530 0.01 . 2 . . . . A 15 LYS HG2 . 30568 1 96 . 1 1 15 15 LYS HG3 H 1 1.407 0.01 . 2 . . . . A 15 LYS HG3 . 30568 1 97 . 1 1 15 15 LYS HD2 H 1 1.617 0.01 . 2 . . . . A 15 LYS HD2 . 30568 1 98 . 1 1 15 15 LYS HD3 H 1 1.617 0.01 . 2 . . . . A 15 LYS HD3 . 30568 1 99 . 1 1 15 15 LYS HE2 H 1 2.914 0.01 . 2 . . . . A 15 LYS HE2 . 30568 1 100 . 1 1 15 15 LYS HE3 H 1 2.914 0.01 . 2 . . . . A 15 LYS HE3 . 30568 1 101 . 1 1 15 15 LYS HZ1 H 1 7.542 0.01 . 1 . . . . A 15 LYS HZ1 . 30568 1 102 . 1 1 15 15 LYS HZ2 H 1 7.542 0.01 . 1 . . . . A 15 LYS HZ2 . 30568 1 103 . 1 1 15 15 LYS HZ3 H 1 7.542 0.01 . 1 . . . . A 15 LYS HZ3 . 30568 1 104 . 1 1 16 16 GLY H H 1 8.056 0.01 . 1 . . . . A 16 GLY H . 30568 1 105 . 1 1 16 16 GLY HA2 H 1 4.292 0.01 . 2 . . . . A 16 GLY HA2 . 30568 1 106 . 1 1 16 16 GLY HA3 H 1 3.752 0.01 . 2 . . . . A 16 GLY HA3 . 30568 1 107 . 1 1 17 17 THR H H 1 8.294 0.01 . 1 . . . . A 17 THR H . 30568 1 108 . 1 1 17 17 THR HA H 1 4.404 0.01 . 1 . . . . A 17 THR HA . 30568 1 109 . 1 1 17 17 THR HB H 1 3.921 0.01 . 1 . . . . A 17 THR HB . 30568 1 110 . 1 1 17 17 THR HG21 H 1 1.154 0.01 . 1 . . . . A 17 THR HG21 . 30568 1 111 . 1 1 17 17 THR HG22 H 1 1.154 0.01 . 1 . . . . A 17 THR HG22 . 30568 1 112 . 1 1 17 17 THR HG23 H 1 1.154 0.01 . 1 . . . . A 17 THR HG23 . 30568 1 113 . 1 1 18 18 CYS H H 1 8.876 0.01 . 1 . . . . A 18 CYS H . 30568 1 114 . 1 1 18 18 CYS HA H 1 5.163 0.01 . 1 . . . . A 18 CYS HA . 30568 1 115 . 1 1 18 18 CYS HB2 H 1 3.073 0.01 . 2 . . . . A 18 CYS HB2 . 30568 1 116 . 1 1 18 18 CYS HB3 H 1 2.919 0.01 . 2 . . . . A 18 CYS HB3 . 30568 1 117 . 1 1 19 19 GLU H H 1 9.384 0.01 . 1 . . . . A 19 GLU H . 30568 1 118 . 1 1 19 19 GLU HA H 1 4.582 0.01 . 1 . . . . A 19 GLU HA . 30568 1 119 . 1 1 19 19 GLU HB2 H 1 1.965 0.01 . 2 . . . . A 19 GLU HB2 . 30568 1 120 . 1 1 19 19 GLU HB3 H 1 1.879 0.01 . 2 . . . . A 19 GLU HB3 . 30568 1 121 . 1 1 19 19 GLU HG2 H 1 2.254 0.01 . 2 . . . . A 19 GLU HG2 . 30568 1 122 . 1 1 19 19 GLU HG3 H 1 2.206 0.01 . 2 . . . . A 19 GLU HG3 . 30568 1 123 . 1 1 20 20 ASN H H 1 9.524 0.01 . 1 . . . . A 20 ASN H . 30568 1 124 . 1 1 20 20 ASN HA H 1 4.360 0.01 . 1 . . . . A 20 ASN HA . 30568 1 125 . 1 1 20 20 ASN HB2 H 1 3.059 0.01 . 2 . . . . A 20 ASN HB2 . 30568 1 126 . 1 1 20 20 ASN HB3 H 1 2.704 0.01 . 2 . . . . A 20 ASN HB3 . 30568 1 127 . 1 1 20 20 ASN HD21 H 1 6.929 0.01 . 2 . . . . A 20 ASN HD21 . 30568 1 128 . 1 1 20 20 ASN HD22 H 1 7.609 0.01 . 2 . . . . A 20 ASN HD22 . 30568 1 129 . 1 1 21 21 GLY H H 1 8.851 0.01 . 1 . . . . A 21 GLY H . 30568 1 130 . 1 1 21 21 GLY HA2 H 1 4.224 0.01 . 2 . . . . A 21 GLY HA2 . 30568 1 131 . 1 1 21 21 GLY HA3 H 1 3.648 0.01 . 2 . . . . A 21 GLY HA3 . 30568 1 132 . 1 1 22 22 LYS H H 1 7.911 0.01 . 1 . . . . A 22 LYS H . 30568 1 133 . 1 1 22 22 LYS HA H 1 4.946 0.01 . 1 . . . . A 22 LYS HA . 30568 1 134 . 1 1 22 22 LYS HB2 H 1 1.784 0.01 . 2 . . . . A 22 LYS HB2 . 30568 1 135 . 1 1 22 22 LYS HB3 H 1 1.685 0.01 . 2 . . . . A 22 LYS HB3 . 30568 1 136 . 1 1 22 22 LYS HG2 H 1 1.338 0.01 . 2 . . . . A 22 LYS HG2 . 30568 1 137 . 1 1 22 22 LYS HG3 H 1 1.338 0.01 . 2 . . . . A 22 LYS HG3 . 30568 1 138 . 1 1 22 22 LYS HD2 H 1 1.642 0.01 . 2 . . . . A 22 LYS HD2 . 30568 1 139 . 1 1 22 22 LYS HD3 H 1 1.642 0.01 . 2 . . . . A 22 LYS HD3 . 30568 1 140 . 1 1 22 22 LYS HE2 H 1 2.962 0.01 . 2 . . . . A 22 LYS HE2 . 30568 1 141 . 1 1 22 22 LYS HE3 H 1 2.961 0.01 . 2 . . . . A 22 LYS HE3 . 30568 1 142 . 1 1 22 22 LYS HZ1 H 1 7.532 0.01 . 1 . . . . A 22 LYS HZ1 . 30568 1 143 . 1 1 22 22 LYS HZ2 H 1 7.532 0.01 . 1 . . . . A 22 LYS HZ2 . 30568 1 144 . 1 1 22 22 LYS HZ3 H 1 7.532 0.01 . 1 . . . . A 22 LYS HZ3 . 30568 1 145 . 1 1 23 23 CYS H H 1 8.295 0.01 . 1 . . . . A 23 CYS H . 30568 1 146 . 1 1 23 23 CYS HA H 1 4.595 0.01 . 1 . . . . A 23 CYS HA . 30568 1 147 . 1 1 23 23 CYS HB2 H 1 2.640 0.01 . 2 . . . . A 23 CYS HB2 . 30568 1 148 . 1 1 23 23 CYS HB3 H 1 2.528 0.01 . 2 . . . . A 23 CYS HB3 . 30568 1 149 . 1 1 24 24 VAL H H 1 9.032 0.01 . 1 . . . . A 24 VAL H . 30568 1 150 . 1 1 24 24 VAL HA H 1 4.187 0.01 . 1 . . . . A 24 VAL HA . 30568 1 151 . 1 1 24 24 VAL HB H 1 2.138 0.01 . 1 . . . . A 24 VAL HB . 30568 1 152 . 1 1 24 24 VAL HG11 H 1 0.965 0.01 . 2 . . . . A 24 VAL HG11 . 30568 1 153 . 1 1 24 24 VAL HG12 H 1 0.965 0.01 . 2 . . . . A 24 VAL HG12 . 30568 1 154 . 1 1 24 24 VAL HG13 H 1 0.965 0.01 . 2 . . . . A 24 VAL HG13 . 30568 1 155 . 1 1 24 24 VAL HG21 H 1 0.901 0.01 . 2 . . . . A 24 VAL HG21 . 30568 1 156 . 1 1 24 24 VAL HG22 H 1 0.901 0.01 . 2 . . . . A 24 VAL HG22 . 30568 1 157 . 1 1 24 24 VAL HG23 H 1 0.901 0.01 . 2 . . . . A 24 VAL HG23 . 30568 1 158 . 1 1 25 25 CYS H H 1 8.803 0.01 . 1 . . . . A 25 CYS H . 30568 1 159 . 1 1 25 25 CYS HA H 1 4.900 0.01 . 1 . . . . A 25 CYS HA . 30568 1 160 . 1 1 25 25 CYS HB2 H 1 3.466 0.01 . 2 . . . . A 25 CYS HB2 . 30568 1 161 . 1 1 25 25 CYS HB3 H 1 3.077 0.01 . 2 . . . . A 25 CYS HB3 . 30568 1 162 . 1 1 26 26 GLY H H 1 8.113 0.01 . 1 . . . . A 26 GLY H . 30568 1 163 . 1 1 26 26 GLY HA2 H 1 4.009 0.01 . 2 . . . . A 26 GLY HA2 . 30568 1 164 . 1 1 26 26 GLY HA3 H 1 3.915 0.01 . 2 . . . . A 26 GLY HA3 . 30568 1 165 . 1 1 27 27 SER H H 1 7.909 0.01 . 1 . . . . A 27 SER H . 30568 1 166 . 1 1 27 27 SER HA H 1 4.260 0.01 . 1 . . . . A 27 SER HA . 30568 1 167 . 1 1 27 27 SER HB2 H 1 3.811 0.01 . 2 . . . . A 27 SER HB2 . 30568 1 168 . 1 1 27 27 SER HB3 H 1 3.811 0.01 . 2 . . . . A 27 SER HB3 . 30568 1 stop_ save_