data_17876 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17876 _Entry.Title ; STRUCTURAL AND FUNCTIONAL ANALYSIS OF A NOVEL POTASSIUM TOXI ARGENTINEAN SCORPION TITYUS TRIVITTATUS REVEALS A NEW KAPPA SUB-FAMILY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-19 _Entry.Accession_date 2011-08-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 A. Saucedo-Yanez . . . 17876 2 F. 'Del Rio-Portilla' . . . 17876 3 R. Hernandez-Lopez . . . 17876 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17876 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ALPHA/ALPHA MOTIF' . 17876 'ALPHA SCORPION TOXIN' . 17876 'TITYUS TRIVITTATUS TOXIN' . 17876 'VOLTAGE GATED POTAS CHANNEL ALPHA TOXIN' . 17876 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17876 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 185 17876 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 . . 2012-02-14 2011-08-19 update BMRB 'update entry citation' 17876 1 . . 2012-01-12 2011-08-19 original author 'original release' 17876 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17876 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22238341 _Citation.Full_citation . _Citation.Title 'New tricks of an old pattern: structural versatility of scorpion toxins with common cysteine spacing.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 'Alma Leticia' Saucedo . . . 17876 1 2 David Flores-Solis . . . 17876 1 3 Ricardo 'Rodriguez de la Vega' . C. . 17876 1 4 Belen Ramirez-Cordero . . . 17876 1 5 Rogelio Hernandez-Lopez . . . 17876 1 6 Patricia Cano-Sanchez . . . 17876 1 7 Roxana Noriega-Navarro . . . 17876 1 8 Jesus Garcia-Valdes . . . 17876 1 9 Fredy Coronas-Valderrama . . . 17876 1 10 Adolfo 'de Roodt' . . . 17876 1 11 Luis Brieba . G. . 17876 1 12 'Lourival Domingos' Possani . . . 17876 1 13 Federico 'Del Rio-Portilla' . . . 17876 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17876 _Assembly.ID 1 _Assembly.Name 'Novel Toxin from De Venom of the Scorpion Tityus' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'KAPPA-KTX3.1 SCORPION TOXIN' 1 $KAPPA-KTX3.1_SCORPION_TOXIN A . yes native no no . . . 17876 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KAPPA-KTX3.1_SCORPION_TOXIN _Entity.Sf_category entity _Entity.Sf_framecode KAPPA-KTX3.1_SCORPION_TOXIN _Entity.Entry_ID 17876 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KAPPA-KTX3.1_SCORPION_TOXIN _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 ; GSGCMPEYCAGQCRGKVSQD YCLKNCRCIR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state present _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3334.915 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LI3 . "Structural And Functional Analysis Of A Novel Potassium Toxin Argentinean Scorpion Tityus Trivittatus Reveals A New Kappa Sub- " . . . . . 100.00 30 100.00 100.00 1.08e-11 . . . . 17876 1 2 no SP B3A0L5 . "RecName: Full=Kappa-buthitoxin-Tt2b; Short=Kappa-BUTX-Tt2b [Tityus trivittatus]" . . . . . 93.33 28 100.00 100.00 2.57e-10 . . . . 17876 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 . GLY . 17876 1 2 . SER . 17876 1 3 . GLY . 17876 1 4 . CYS . 17876 1 5 . MET . 17876 1 6 . PRO . 17876 1 7 . GLU . 17876 1 8 . TYR . 17876 1 9 . CYS . 17876 1 10 . ALA . 17876 1 11 . GLY . 17876 1 12 . GLN . 17876 1 13 . CYS . 17876 1 14 . ARG . 17876 1 15 . GLY . 17876 1 16 . LYS . 17876 1 17 . VAL . 17876 1 18 . SER . 17876 1 19 . GLN . 17876 1 20 . ASP . 17876 1 21 . TYR . 17876 1 22 . CYS . 17876 1 23 . LEU . 17876 1 24 . LYS . 17876 1 25 . ASN . 17876 1 26 . CYS . 17876 1 27 . ARG . 17876 1 28 . CYS . 17876 1 29 . ILE . 17876 1 30 . ARG . 17876 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 . GLY 1 1 17876 1 . SER 2 2 17876 1 . GLY 3 3 17876 1 . CYS 4 4 17876 1 . MET 5 5 17876 1 . PRO 6 6 17876 1 . GLU 7 7 17876 1 . TYR 8 8 17876 1 . CYS 9 9 17876 1 . ALA 10 10 17876 1 . GLY 11 11 17876 1 . GLN 12 12 17876 1 . CYS 13 13 17876 1 . ARG 14 14 17876 1 . GLY 15 15 17876 1 . LYS 16 16 17876 1 . VAL 17 17 17876 1 . SER 18 18 17876 1 . GLN 19 19 17876 1 . ASP 20 20 17876 1 . TYR 21 21 17876 1 . CYS 22 22 17876 1 . LEU 23 23 17876 1 . LYS 24 24 17876 1 . ASN 25 25 17876 1 . CYS 26 26 17876 1 . ARG 27 27 17876 1 . CYS 28 28 17876 1 . ILE 29 29 17876 1 . ARG 30 30 17876 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 17876 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $KAPPA-KTX3.1_SCORPION_TOXIN . 369776 organism . 'Tityus trivittatus' scorpions . . Eukaryota Metazoa Tityus trivittatus . . . . . . . . . . . . . . . . . . . . . 17876 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 17876 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $KAPPA-KTX3.1_SCORPION_TOXIN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'Pet32 modified' . . . . . . 17876 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 17876 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.3 mM K-KTX3.1 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'KAPPA-KTX3.1 SCORPION TOXIN' 'natural abundance' . . 1 $KAPPA-KTX3.1_SCORPION_TOXIN . . 2.3 . . mM . . . . 17876 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17876 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17876 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 17876 _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 pH 3.5 . pH 17876 1 pressure 1 . atm 17876 1 temperature 298 . K 17876 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17876 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'D.A.CASE, ET AL.' . . 17876 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17876 1 stop_ save_ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 17876 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 17876 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17876 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17876 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17876 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17876 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17876 _Software.ID 4 _Software.Name CARA _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17876 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17876 4 stop_ save_ save_MOLMOL _Software.Sf_category software _Software.Sf_framecode MOLMOL _Software.Entry_ID 17876 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17876 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17876 5 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17876 _Software.ID 6 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17876 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17876 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17876 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17876 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17876 _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 spectrometer_1 VARIAN INOVA . 500 . . . 17876 1 2 spectrometer_2 Varian UNITY . 500 . . . 17876 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 17876 _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 NOESY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17876 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17876 1 3 '2D DQF-C' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17876 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17876 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17876 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17876 _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 $chemical_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 NOESY . . . 17876 1 2 '2D 1H-1H TOCSY' . . . 17876 1 3 '2D DQF-C' . . . 17876 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.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 GLY HA2 H 1 4.095 0.003 . 2 . . . A 1 GLY HA2 . 17876 1 2 . 1 1 1 1 GLY HA3 H 1 4.127 0.003 . 2 . . . A 1 GLY HA3 . 17876 1 3 . 1 1 1 1 GLY H H 1 8.350 0.003 . 1 . . . A 1 GLY H1 . 17876 1 4 . 1 1 2 2 SER H H 1 8.592 0.003 . 1 . . . A 2 SER H . 17876 1 5 . 1 1 2 2 SER HA H 1 4.507 0.003 . 1 . . . A 2 SER HA . 17876 1 6 . 1 1 2 2 SER HB2 H 1 3.843 0.003 . 2 . . . A 2 SER HB2 . 17876 1 7 . 1 1 2 2 SER HB3 H 1 3.843 0.003 . 2 . . . A 2 SER HB3 . 17876 1 8 . 1 1 3 3 GLY H H 1 8.357 0.003 . 1 . . . A 3 GLY H . 17876 1 9 . 1 1 3 3 GLY HA2 H 1 3.766 0.003 . 2 . . . A 3 GLY HA2 . 17876 1 10 . 1 1 3 3 GLY HA3 H 1 3.798 0.003 . 2 . . . A 3 GLY HA3 . 17876 1 11 . 1 1 4 4 CYS H H 1 8.340 0.003 . 1 . . . A 4 CYS H . 17876 1 12 . 1 1 4 4 CYS HA H 1 4.800 0.003 . 1 . . . A 4 CYS HA . 17876 1 13 . 1 1 4 4 CYS HB2 H 1 2.968 0.003 . 2 . . . A 4 CYS HB2 . 17876 1 14 . 1 1 4 4 CYS HB3 H 1 3.055 0.003 . 2 . . . A 4 CYS HB3 . 17876 1 15 . 1 1 5 5 MET H H 1 8.483 0.003 . 1 . . . A 5 MET H . 17876 1 16 . 1 1 5 5 MET HA H 1 4.747 0.003 . 1 . . . A 5 MET HA . 17876 1 17 . 1 1 5 5 MET HB2 H 1 1.981 0.003 . 2 . . . A 5 MET HB2 . 17876 1 18 . 1 1 5 5 MET HB3 H 1 2.281 0.003 . 2 . . . A 5 MET HB3 . 17876 1 19 . 1 1 5 5 MET HG2 H 1 2.575 0.003 . 2 . . . A 5 MET HG2 . 17876 1 20 . 1 1 5 5 MET HG3 H 1 2.748 0.003 . 2 . . . A 5 MET HG3 . 17876 1 21 . 1 1 6 6 PRO HB2 H 1 2.300 0.003 . 2 . . . A 6 PRO HB2 . 17876 1 22 . 1 1 6 6 PRO HB3 H 1 1.904 0.003 . 2 . . . A 6 PRO HB3 . 17876 1 23 . 1 1 6 6 PRO HG2 H 1 2.143 0.003 . 2 . . . A 6 PRO HG2 . 17876 1 24 . 1 1 6 6 PRO HG3 H 1 2.143 0.003 . 2 . . . A 6 PRO HG3 . 17876 1 25 . 1 1 6 6 PRO HD2 H 1 3.840 0.003 . 2 . . . A 6 PRO HD2 . 17876 1 26 . 1 1 6 6 PRO HD3 H 1 3.840 0.003 . 2 . . . A 6 PRO HD3 . 17876 1 27 . 1 1 7 7 GLU H H 1 8.988 0.003 . 1 . . . A 7 GLU H . 17876 1 28 . 1 1 7 7 GLU HA H 1 4.003 0.003 . 1 . . . A 7 GLU HA . 17876 1 29 . 1 1 7 7 GLU HB2 H 1 1.960 0.003 . 2 . . . A 7 GLU HB2 . 17876 1 30 . 1 1 7 7 GLU HB3 H 1 2.045 0.003 . 2 . . . A 7 GLU HB3 . 17876 1 31 . 1 1 7 7 GLU HG2 H 1 2.396 0.003 . 2 . . . A 7 GLU HG2 . 17876 1 32 . 1 1 7 7 GLU HG3 H 1 2.396 0.003 . 2 . . . A 7 GLU HG3 . 17876 1 33 . 1 1 8 8 TYR H H 1 7.176 0.003 . 1 . . . A 8 TYR H . 17876 1 34 . 1 1 8 8 TYR HA H 1 4.190 0.003 . 1 . . . A 8 TYR HA . 17876 1 35 . 1 1 8 8 TYR HB2 H 1 3.061 0.003 . 2 . . . A 8 TYR HB2 . 17876 1 36 . 1 1 8 8 TYR HB3 H 1 3.162 0.003 . 2 . . . A 8 TYR HB3 . 17876 1 37 . 1 1 8 8 TYR HD1 H 1 6.972 0.003 . 3 . . . A 8 TYR HD1 . 17876 1 38 . 1 1 8 8 TYR HD2 H 1 6.972 0.003 . 3 . . . A 8 TYR HD2 . 17876 1 39 . 1 1 8 8 TYR HE1 H 1 6.626 0.003 . 3 . . . A 8 TYR HE1 . 17876 1 40 . 1 1 8 8 TYR HE2 H 1 6.626 0.003 . 3 . . . A 8 TYR HE2 . 17876 1 41 . 1 1 9 9 CYS H H 1 7.900 0.003 . 1 . . . A 9 CYS H . 17876 1 42 . 1 1 9 9 CYS HA H 1 4.156 0.003 . 1 . . . A 9 CYS HA . 17876 1 43 . 1 1 9 9 CYS HB2 H 1 2.764 0.003 . 2 . . . A 9 CYS HB2 . 17876 1 44 . 1 1 9 9 CYS HB3 H 1 2.845 0.003 . 2 . . . A 9 CYS HB3 . 17876 1 45 . 1 1 10 10 ALA H H 1 8.475 0.003 . 1 . . . A 10 ALA H . 17876 1 46 . 1 1 10 10 ALA HA H 1 4.022 0.003 . 1 . . . A 10 ALA HA . 17876 1 47 . 1 1 10 10 ALA HB1 H 1 1.305 0.003 . . . . . A 10 ALA HB1 . 17876 1 48 . 1 1 10 10 ALA HB2 H 1 1.305 0.003 . . . . . A 10 ALA HB2 . 17876 1 49 . 1 1 10 10 ALA HB3 H 1 1.305 0.003 . . . . . A 10 ALA HB3 . 17876 1 50 . 1 1 11 11 GLY H H 1 7.244 0.003 . 1 . . . A 11 GLY H . 17876 1 51 . 1 1 11 11 GLY HA2 H 1 3.734 0.003 . 2 . . . A 11 GLY HA2 . 17876 1 52 . 1 1 11 11 GLY HA3 H 1 3.999 0.003 . 2 . . . A 11 GLY HA3 . 17876 1 53 . 1 1 12 12 GLN H H 1 7.457 0.003 . 1 . . . A 12 GLN H . 17876 1 54 . 1 1 12 12 GLN HA H 1 4.119 0.003 . 1 . . . A 12 GLN HA . 17876 1 55 . 1 1 12 12 GLN HB2 H 1 1.484 0.003 . 2 . . . A 12 GLN HB2 . 17876 1 56 . 1 1 12 12 GLN HB3 H 1 1.484 0.003 . 2 . . . A 12 GLN HB3 . 17876 1 57 . 1 1 12 12 GLN HG2 H 1 1.806 0.003 . 2 . . . A 12 GLN HG2 . 17876 1 58 . 1 1 12 12 GLN HG3 H 1 1.900 0.003 . 2 . . . A 12 GLN HG3 . 17876 1 59 . 1 1 13 13 CYS H H 1 7.630 0.003 . 1 . . . A 13 CYS H . 17876 1 60 . 1 1 13 13 CYS HA H 1 4.952 0.003 . 1 . . . A 13 CYS HA . 17876 1 61 . 1 1 13 13 CYS HB2 H 1 2.468 0.003 . 2 . . . A 13 CYS HB2 . 17876 1 62 . 1 1 13 13 CYS HB3 H 1 3.229 0.003 . 2 . . . A 13 CYS HB3 . 17876 1 63 . 1 1 14 14 ARG H H 1 8.725 0.003 . 1 . . . A 14 ARG H . 17876 1 64 . 1 1 14 14 ARG HA H 1 4.432 0.003 . 1 . . . A 14 ARG HA . 17876 1 65 . 1 1 14 14 ARG HB2 H 1 1.728 0.003 . 2 . . . A 14 ARG HB2 . 17876 1 66 . 1 1 14 14 ARG HB3 H 1 1.728 0.003 . 2 . . . A 14 ARG HB3 . 17876 1 67 . 1 1 14 14 ARG HG2 H 1 1.493 0.003 . 2 . . . A 14 ARG HG2 . 17876 1 68 . 1 1 14 14 ARG HG3 H 1 1.595 0.003 . 2 . . . A 14 ARG HG3 . 17876 1 69 . 1 1 14 14 ARG HD2 H 1 3.096 0.003 . 2 . . . A 14 ARG HD2 . 17876 1 70 . 1 1 14 14 ARG HD3 H 1 3.131 0.003 . 2 . . . A 14 ARG HD3 . 17876 1 71 . 1 1 15 15 GLY H H 1 8.405 0.003 . 1 . . . A 15 GLY H . 17876 1 72 . 1 1 15 15 GLY HA2 H 1 3.665 0.003 . 2 . . . A 15 GLY HA2 . 17876 1 73 . 1 1 15 15 GLY HA3 H 1 4.274 0.003 . 2 . . . A 15 GLY HA3 . 17876 1 74 . 1 1 16 16 LYS H H 1 8.243 0.003 . 1 . . . A 16 LYS H . 17876 1 75 . 1 1 16 16 LYS HA H 1 3.839 0.003 . 1 . . . A 16 LYS HA . 17876 1 76 . 1 1 16 16 LYS HB2 H 1 1.733 0.003 . 2 . . . A 16 LYS HB2 . 17876 1 77 . 1 1 16 16 LYS HB3 H 1 1.800 0.003 . 2 . . . A 16 LYS HB3 . 17876 1 78 . 1 1 16 16 LYS HG2 H 1 1.334 0.003 . 2 . . . A 16 LYS HG2 . 17876 1 79 . 1 1 16 16 LYS HG3 H 1 1.405 0.003 . 2 . . . A 16 LYS HG3 . 17876 1 80 . 1 1 16 16 LYS HD2 H 1 1.589 0.003 . 2 . . . A 16 LYS HD2 . 17876 1 81 . 1 1 16 16 LYS HD3 H 1 1.680 0.003 . 2 . . . A 16 LYS HD3 . 17876 1 82 . 1 1 16 16 LYS HE2 H 1 2.950 0.003 . 2 . . . A 16 LYS HE2 . 17876 1 83 . 1 1 16 16 LYS HE3 H 1 2.950 0.003 . 2 . . . A 16 LYS HE3 . 17876 1 84 . 1 1 17 17 VAL H H 1 7.990 0.003 . 1 . . . A 17 VAL H . 17876 1 85 . 1 1 17 17 VAL HA H 1 3.752 0.003 . 1 . . . A 17 VAL HA . 17876 1 86 . 1 1 17 17 VAL HB H 1 1.910 0.003 . 1 . . . A 17 VAL HB . 17876 1 87 . 1 1 17 17 VAL HG11 H 1 0.873 0.003 . . . . . A 17 VAL HG11 . 17876 1 88 . 1 1 17 17 VAL HG12 H 1 0.873 0.003 . . . . . A 17 VAL HG12 . 17876 1 89 . 1 1 17 17 VAL HG13 H 1 0.873 0.003 . . . . . A 17 VAL HG13 . 17876 1 90 . 1 1 17 17 VAL HG21 H 1 0.993 0.003 . . . . . A 17 VAL HG21 . 17876 1 91 . 1 1 17 17 VAL HG22 H 1 0.993 0.003 . . . . . A 17 VAL HG22 . 17876 1 92 . 1 1 17 17 VAL HG23 H 1 0.993 0.003 . . . . . A 17 VAL HG23 . 17876 1 93 . 1 1 18 18 SER H H 1 8.323 0.003 . 1 . . . A 18 SER H . 17876 1 94 . 1 1 18 18 SER HA H 1 4.183 0.003 . 1 . . . A 18 SER HA . 17876 1 95 . 1 1 18 18 SER HB2 H 1 3.847 0.003 . 2 . . . A 18 SER HB2 . 17876 1 96 . 1 1 18 18 SER HB3 H 1 3.916 0.003 . 2 . . . A 18 SER HB3 . 17876 1 97 . 1 1 19 19 GLN H H 1 8.281 0.003 . 1 . . . A 19 GLN H . 17876 1 98 . 1 1 19 19 GLN HA H 1 3.563 0.003 . 1 . . . A 19 GLN HA . 17876 1 99 . 1 1 19 19 GLN HB2 H 1 1.910 0.003 . 2 . . . A 19 GLN HB2 . 17876 1 100 . 1 1 19 19 GLN HB3 H 1 2.053 0.003 . 2 . . . A 19 GLN HB3 . 17876 1 101 . 1 1 19 19 GLN HG2 H 1 2.217 0.003 . 2 . . . A 19 GLN HG2 . 17876 1 102 . 1 1 19 19 GLN HG3 H 1 2.364 0.003 . 2 . . . A 19 GLN HG3 . 17876 1 103 . 1 1 19 19 GLN HE21 H 1 6.709 0.003 . 2 . . . A 19 GLN HE21 . 17876 1 104 . 1 1 19 19 GLN HE22 H 1 7.295 0.003 . 2 . . . A 19 GLN HE22 . 17876 1 105 . 1 1 20 20 ASP H H 1 8.737 0.003 . 1 . . . A 20 ASP H . 17876 1 106 . 1 1 20 20 ASP HA H 1 4.391 0.003 . 1 . . . A 20 ASP HA . 17876 1 107 . 1 1 20 20 ASP HB2 H 1 2.630 0.003 . 2 . . . A 20 ASP HB2 . 17876 1 108 . 1 1 20 20 ASP HB3 H 1 2.885 0.003 . 2 . . . A 20 ASP HB3 . 17876 1 109 . 1 1 21 21 TYR H H 1 7.999 0.003 . 1 . . . A 21 TYR H . 17876 1 110 . 1 1 21 21 TYR HA H 1 4.161 0.003 . 1 . . . A 21 TYR HA . 17876 1 111 . 1 1 21 21 TYR HB2 H 1 3.144 0.003 . 2 . . . A 21 TYR HB2 . 17876 1 112 . 1 1 21 21 TYR HB3 H 1 3.351 0.003 . 2 . . . A 21 TYR HB3 . 17876 1 113 . 1 1 21 21 TYR HD1 H 1 7.201 0.003 . 3 . . . A 21 TYR HD1 . 17876 1 114 . 1 1 21 21 TYR HD2 H 1 7.201 0.003 . 3 . . . A 21 TYR HD2 . 17876 1 115 . 1 1 21 21 TYR HE1 H 1 6.560 0.003 . 3 . . . A 21 TYR HE1 . 17876 1 116 . 1 1 21 21 TYR HE2 H 1 6.560 0.003 . 3 . . . A 21 TYR HE2 . 17876 1 117 . 1 1 22 22 CYS H H 1 8.545 0.003 . 1 . . . A 22 CYS H . 17876 1 118 . 1 1 22 22 CYS HA H 1 4.430 0.003 . 1 . . . A 22 CYS HA . 17876 1 119 . 1 1 22 22 CYS HB2 H 1 3.238 0.003 . 2 . . . A 22 CYS HB2 . 17876 1 120 . 1 1 22 22 CYS HB3 H 1 3.502 0.003 . 2 . . . A 22 CYS HB3 . 17876 1 121 . 1 1 23 23 LEU H H 1 8.217 0.003 . 1 . . . A 23 LEU H . 17876 1 122 . 1 1 23 23 LEU HA H 1 4.054 0.003 . 1 . . . A 23 LEU HA . 17876 1 123 . 1 1 23 23 LEU HB2 H 1 1.918 0.003 . 2 . . . A 23 LEU HB2 . 17876 1 124 . 1 1 23 23 LEU HB3 H 1 2.030 0.003 . 2 . . . A 23 LEU HB3 . 17876 1 125 . 1 1 23 23 LEU HG H 1 1.495 0.003 . 1 . . . A 23 LEU HG . 17876 1 126 . 1 1 23 23 LEU HD11 H 1 0.762 0.003 . . . . . A 23 LEU HD11 . 17876 1 127 . 1 1 23 23 LEU HD12 H 1 0.762 0.003 . . . . . A 23 LEU HD12 . 17876 1 128 . 1 1 23 23 LEU HD13 H 1 0.762 0.003 . . . . . A 23 LEU HD13 . 17876 1 129 . 1 1 23 23 LEU HD21 H 1 0.931 0.003 . . . . . A 23 LEU HD21 . 17876 1 130 . 1 1 23 23 LEU HD22 H 1 0.931 0.003 . . . . . A 23 LEU HD22 . 17876 1 131 . 1 1 23 23 LEU HD23 H 1 0.931 0.003 . . . . . A 23 LEU HD23 . 17876 1 132 . 1 1 24 24 LYS H H 1 6.849 0.003 . 1 . . . A 24 LYS H . 17876 1 133 . 1 1 24 24 LYS HA H 1 4.318 0.003 . 1 . . . A 24 LYS HA . 17876 1 134 . 1 1 24 24 LYS HB2 H 1 1.651 0.003 . 2 . . . A 24 LYS HB2 . 17876 1 135 . 1 1 24 24 LYS HB3 H 1 1.651 0.003 . 2 . . . A 24 LYS HB3 . 17876 1 136 . 1 1 24 24 LYS HG2 H 1 1.302 0.003 . 2 . . . A 24 LYS HG2 . 17876 1 137 . 1 1 24 24 LYS HG3 H 1 1.408 0.003 . 2 . . . A 24 LYS HG3 . 17876 1 138 . 1 1 24 24 LYS HD2 H 1 1.566 0.003 . 2 . . . A 24 LYS HD2 . 17876 1 139 . 1 1 24 24 LYS HD3 H 1 1.566 0.003 . 2 . . . A 24 LYS HD3 . 17876 1 140 . 1 1 24 24 LYS HE2 H 1 2.902 0.003 . 2 . . . A 24 LYS HE2 . 17876 1 141 . 1 1 24 24 LYS HE3 H 1 2.902 0.003 . 2 . . . A 24 LYS HE3 . 17876 1 142 . 1 1 24 24 LYS HZ1 H 1 5.350 0.003 . 1 . . . A 24 LYS HZ1 . 17876 1 143 . 1 1 24 24 LYS HZ2 H 1 5.350 0.003 . 1 . . . A 24 LYS HZ2 . 17876 1 144 . 1 1 24 24 LYS HZ3 H 1 5.350 0.003 . 1 . . . A 24 LYS HZ3 . 17876 1 145 . 1 1 25 25 ASN H H 1 8.082 0.003 . 1 . . . A 25 ASN H . 17876 1 146 . 1 1 25 25 ASN HA H 1 4.687 0.003 . 1 . . . A 25 ASN HA . 17876 1 147 . 1 1 25 25 ASN HB2 H 1 1.984 0.003 . 2 . . . A 25 ASN HB2 . 17876 1 148 . 1 1 25 25 ASN HB3 H 1 2.434 0.003 . 2 . . . A 25 ASN HB3 . 17876 1 149 . 1 1 26 26 CYS H H 1 9.940 0.003 . 1 . . . A 26 CYS H . 17876 1 150 . 1 1 26 26 CYS HA H 1 4.443 0.003 . 1 . . . A 26 CYS HA . 17876 1 151 . 1 1 26 26 CYS HB2 H 1 3.296 0.003 . 2 . . . A 26 CYS HB2 . 17876 1 152 . 1 1 26 26 CYS HB3 H 1 3.214 0.003 . 2 . . . A 26 CYS HB3 . 17876 1 153 . 1 1 27 27 ARG H H 1 7.238 0.003 . 1 . . . A 27 ARG H . 17876 1 154 . 1 1 27 27 ARG HA H 1 4.669 0.003 . 1 . . . A 27 ARG HA . 17876 1 155 . 1 1 27 27 ARG HB2 H 1 1.719 0.003 . 2 . . . A 27 ARG HB2 . 17876 1 156 . 1 1 27 27 ARG HB3 H 1 2.004 0.003 . 2 . . . A 27 ARG HB3 . 17876 1 157 . 1 1 27 27 ARG HG2 H 1 1.527 0.003 . 2 . . . A 27 ARG HG2 . 17876 1 158 . 1 1 27 27 ARG HG3 H 1 1.527 0.003 . 2 . . . A 27 ARG HG3 . 17876 1 159 . 1 1 27 27 ARG HD2 H 1 3.226 0.003 . 2 . . . A 27 ARG HD2 . 17876 1 160 . 1 1 27 27 ARG HD3 H 1 3.226 0.003 . 2 . . . A 27 ARG HD3 . 17876 1 161 . 1 1 27 27 ARG HE H 1 7.189 0.003 . 1 . . . A 27 ARG HE . 17876 1 162 . 1 1 28 28 CYS H H 1 8.568 0.003 . 1 . . . A 28 CYS H . 17876 1 163 . 1 1 28 28 CYS HA H 1 4.802 0.003 . 1 . . . A 28 CYS HA . 17876 1 164 . 1 1 28 28 CYS HB2 H 1 2.516 0.003 . 2 . . . A 28 CYS HB2 . 17876 1 165 . 1 1 28 28 CYS HB3 H 1 3.226 0.003 . 2 . . . A 28 CYS HB3 . 17876 1 166 . 1 1 29 29 ILE H H 1 7.528 0.003 . 1 . . . A 29 ILE H . 17876 1 167 . 1 1 29 29 ILE HA H 1 3.510 0.003 . 1 . . . A 29 ILE HA . 17876 1 168 . 1 1 29 29 ILE HB H 1 1.346 0.003 . 1 . . . A 29 ILE HB . 17876 1 169 . 1 1 29 29 ILE HG12 H 1 0.863 0.003 . 2 . . . A 29 ILE HG12 . 17876 1 170 . 1 1 29 29 ILE HG13 H 1 0.753 0.003 . 2 . . . A 29 ILE HG13 . 17876 1 171 . 1 1 29 29 ILE HG21 H 1 0.649 0.003 . . . . . A 29 ILE HG21 . 17876 1 172 . 1 1 29 29 ILE HG22 H 1 0.649 0.003 . . . . . A 29 ILE HG22 . 17876 1 173 . 1 1 29 29 ILE HG23 H 1 0.649 0.003 . . . . . A 29 ILE HG23 . 17876 1 174 . 1 1 29 29 ILE HD11 H 1 0.555 0.003 . . . . . A 29 ILE HD11 . 17876 1 175 . 1 1 29 29 ILE HD12 H 1 0.555 0.003 . . . . . A 29 ILE HD12 . 17876 1 176 . 1 1 29 29 ILE HD13 H 1 0.555 0.003 . . . . . A 29 ILE HD13 . 17876 1 177 . 1 1 30 30 ARG H H 1 7.525 0.003 . 1 . . . A 30 ARG H . 17876 1 178 . 1 1 30 30 ARG HA H 1 3.958 0.003 . 1 . . . A 30 ARG HA . 17876 1 179 . 1 1 30 30 ARG HB2 H 1 1.632 0.003 . 2 . . . A 30 ARG HB2 . 17876 1 180 . 1 1 30 30 ARG HB3 H 1 1.728 0.003 . 2 . . . A 30 ARG HB3 . 17876 1 181 . 1 1 30 30 ARG HG2 H 1 1.569 0.003 . 2 . . . A 30 ARG HG2 . 17876 1 182 . 1 1 30 30 ARG HG3 H 1 1.461 0.003 . 2 . . . A 30 ARG HG3 . 17876 1 183 . 1 1 30 30 ARG HD2 H 1 3.084 0.003 . 2 . . . A 30 ARG HD2 . 17876 1 184 . 1 1 30 30 ARG HD3 H 1 3.084 0.003 . 2 . . . A 30 ARG HD3 . 17876 1 185 . 1 1 30 30 ARG HE H 1 7.081 0.003 . 1 . . . A 30 ARG HE . 17876 1 stop_ save_