data_15221 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15221 _Entry.Title ; Solution structure of Tc32 toxin from the scorpion Tityus cambridgei ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-04-20 _Entry.Accession_date 2007-04-20 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Eliana Stehling . G. . 15221 2 Mauricio Sforca . L. . 15221 3 Nilson Zanchin . I. . 15221 4 Thelma Pertinhez . A. . 15221 5 Alberto Spisni . . . 15221 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Brazilian Synchrotron Light Laboratory' . 15221 2 . 'Department of Experimental Medicine, Section of Chemistry and Structural Biochemistry, University of Parma, Parma, Italy' . 15221 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15221 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 197 15221 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 1 . . 2012-08-03 2007-04-20 original author . 15221 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15221 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of Tc32 toxin from the scorpion Tityus cambridgei' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _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 . _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 Eliana Stehling . G. . 15221 1 2 Mauricio Sforca . L. . 15221 1 3 Nilson Zanchin . I. . 15221 1 4 Ottorino Belluzzi . . . 15221 1 5 Thelma Pertinhez . A. . 15221 1 6 Alberto Spisni . . . 15221 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'potassium channel' 15221 1 'scorpion toxin' 15221 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15221 _Assembly.ID 1 _Assembly.Name 'tc32 polypeptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3521.5 _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 tc32 1 $Tc32 A . yes native no no . . . 15221 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 tc32 1 CYS 9 9 SG . 1 tc32 1 CYS 28 28 SG 1 . 9 CYS SG 1 . 28 CYS SG 15221 1 2 disulfide single . 1 tc32 1 CYS 14 14 SG . 1 tc32 1 CYS 33 33 SG 1 . 14 CYS SG 1 . 33 CYS SG 15221 1 3 disulfide single . 1 tc32 1 CYS 18 18 SG . 1 tc32 1 CYS 35 35 SG 1 . 18 CYS SG 1 . 35 CYS SG 15221 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 9 9 HG2 . 9 CYS H 15221 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tc32 _Entity.Sf_category entity _Entity.Sf_framecode Tc32 _Entity.Entry_ID 15221 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Tc32 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSTGPQTTCQAAMCEAGCKG LGKSMESCQGDTCKCKA ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2JP6 . "Structural And Functional Characterization Of The Recombinant Form Of The Kv1.3 Channel Blocker Tc32" . . . . . 100.00 37 100.00 100.00 4.24e-15 . . . . 15221 1 2 no SP P60211 . "RecName: Full=Potassium channel toxin alpha-KTx 18.1; AltName: Full=Toxin Tc32; AltName: Full=Toxin To32" . . . . . 94.59 35 100.00 100.00 7.79e-14 . . . . 15221 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 . 15221 1 2 . SER . 15221 1 3 . THR . 15221 1 4 . GLY . 15221 1 5 . PRO . 15221 1 6 . GLN . 15221 1 7 . THR . 15221 1 8 . THR . 15221 1 9 . CYS . 15221 1 10 . GLN . 15221 1 11 . ALA . 15221 1 12 . ALA . 15221 1 13 . MET . 15221 1 14 . CYS . 15221 1 15 . GLU . 15221 1 16 . ALA . 15221 1 17 . GLY . 15221 1 18 . CYS . 15221 1 19 . LYS . 15221 1 20 . GLY . 15221 1 21 . LEU . 15221 1 22 . GLY . 15221 1 23 . LYS . 15221 1 24 . SER . 15221 1 25 . MET . 15221 1 26 . GLU . 15221 1 27 . SER . 15221 1 28 . CYS . 15221 1 29 . GLN . 15221 1 30 . GLY . 15221 1 31 . ASP . 15221 1 32 . THR . 15221 1 33 . CYS . 15221 1 34 . LYS . 15221 1 35 . CYS . 15221 1 36 . LYS . 15221 1 37 . ALA . 15221 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 15221 1 . SER 2 2 15221 1 . THR 3 3 15221 1 . GLY 4 4 15221 1 . PRO 5 5 15221 1 . GLN 6 6 15221 1 . THR 7 7 15221 1 . THR 8 8 15221 1 . CYS 9 9 15221 1 . GLN 10 10 15221 1 . ALA 11 11 15221 1 . ALA 12 12 15221 1 . MET 13 13 15221 1 . CYS 14 14 15221 1 . GLU 15 15 15221 1 . ALA 16 16 15221 1 . GLY 17 17 15221 1 . CYS 18 18 15221 1 . LYS 19 19 15221 1 . GLY 20 20 15221 1 . LEU 21 21 15221 1 . GLY 22 22 15221 1 . LYS 23 23 15221 1 . SER 24 24 15221 1 . MET 25 25 15221 1 . GLU 26 26 15221 1 . SER 27 27 15221 1 . CYS 28 28 15221 1 . GLN 29 29 15221 1 . GLY 30 30 15221 1 . ASP 31 31 15221 1 . THR 32 32 15221 1 . CYS 33 33 15221 1 . LYS 34 34 15221 1 . CYS 35 35 15221 1 . LYS 36 36 15221 1 . ALA 37 37 15221 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 15221 _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 $Tc32 . 184226 organism . 'Tityus cambridgei' 'Tityus cambridgei' . . Eukaryota Metazoa Tityus cambridgei . . . . . . . . . . . . . . . . . . . . . 15221 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 15221 _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 $Tc32 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) BL21(DE3)pLysS . . . . . . . . . . . . . . 'pET21d modified' . . . . . . 15221 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15221 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Toxin 'natural abundance' . . 1 $Tc32 . . 0.6 . . mM . . . . 15221 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 15221 _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 4 . pH 15221 1 pressure 1 . atm 15221 1 temperature 288 . K 15221 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15221 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15221 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15221 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15221 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15221 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15221 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15221 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 15221 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15221 3 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 15221 _Software.ID 4 _Software.Name DISCOVER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15221 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'minimization energy' 15221 4 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 15221 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15221 _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 . 600 . . . 15221 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 15221 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 15221 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15221 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 15221 _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 water protons . . . . ppm 4.8 . direct 1.0 . . . . . . . . . 15221 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 15221 _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 '2D 1H-1H TOCSY' . . . 15221 1 2 '2D 1H-1H NOESY' . . . 15221 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 3.857 0.02 . 2 . . . . 1 GLY HA1 . 15221 1 2 . 1 1 1 1 GLY HA3 H 1 4.196 0.02 . 2 . . . . 1 GLY HA2 . 15221 1 3 . 1 1 2 2 SER H H 1 8.842 0.02 . 1 . . . . 2 SER HN . 15221 1 4 . 1 1 2 2 SER HA H 1 4.655 0.02 . 1 . . . . 2 SER HA . 15221 1 5 . 1 1 2 2 SER HB2 H 1 3.945 0.02 . 2 . . . . 2 SER HB2 . 15221 1 6 . 1 1 3 3 THR H H 1 8.441 0.02 . 1 . . . . 3 THR HN . 15221 1 7 . 1 1 3 3 THR HA H 1 4.490 0.02 . 1 . . . . 3 THR HA . 15221 1 8 . 1 1 3 3 THR HB H 1 4.158 0.02 . 1 . . . . 3 THR HB . 15221 1 9 . 1 1 3 3 THR HG21 H 1 1.178 0.02 . 1 . . . . 3 THR HG2 . 15221 1 10 . 1 1 3 3 THR HG22 H 1 1.178 0.02 . 1 . . . . 3 THR HG2 . 15221 1 11 . 1 1 3 3 THR HG23 H 1 1.178 0.02 . 1 . . . . 3 THR HG2 . 15221 1 12 . 1 1 4 4 GLY H H 1 8.560 0.02 . 1 . . . . 4 GLY HN . 15221 1 13 . 1 1 4 4 GLY HA2 H 1 3.992 0.02 . 2 . . . . 4 GLY HA2 . 15221 1 14 . 1 1 5 5 PRO HA H 1 4.476 0.02 . 1 . . . . 5 PRO HA . 15221 1 15 . 1 1 5 5 PRO HB2 H 1 2.057 0.02 . 2 . . . . 5 PRO HB1 . 15221 1 16 . 1 1 5 5 PRO HB3 H 1 2.326 0.02 . 2 . . . . 5 PRO HB2 . 15221 1 17 . 1 1 5 5 PRO HG2 H 1 1.974 0.02 . 2 . . . . 5 PRO HG2 . 15221 1 18 . 1 1 5 5 PRO HD2 H 1 3.678 0.02 . 2 . . . . 5 PRO HD2 . 15221 1 19 . 1 1 6 6 GLN H H 1 8.724 0.02 . 1 . . . . 6 GLN HN . 15221 1 20 . 1 1 6 6 GLN HA H 1 4.465 0.02 . 1 . . . . 6 GLN HA . 15221 1 21 . 1 1 6 6 GLN HB2 H 1 2.040 0.02 . 2 . . . . 6 GLN HB1 . 15221 1 22 . 1 1 6 6 GLN HB3 H 1 2.193 0.02 . 2 . . . . 6 GLN HB2 . 15221 1 23 . 1 1 6 6 GLN HG2 H 1 2.443 0.02 . 2 . . . . 6 GLN HG1 . 15221 1 24 . 1 1 6 6 GLN HG3 H 1 2.588 0.02 . 2 . . . . 6 GLN HG2 . 15221 1 25 . 1 1 6 6 GLN HE21 H 1 6.933 0.02 . 2 . . . . 6 GLN HE21 . 15221 1 26 . 1 1 6 6 GLN HE22 H 1 7.583 0.02 . 2 . . . . 6 GLN HE22 . 15221 1 27 . 1 1 7 7 THR H H 1 8.379 0.02 . 1 . . . . 7 THR HN . 15221 1 28 . 1 1 7 7 THR HA H 1 4.462 0.02 . 1 . . . . 7 THR HA . 15221 1 29 . 1 1 7 7 THR HB H 1 4.278 0.02 . 1 . . . . 7 THR HB . 15221 1 30 . 1 1 7 7 THR HG21 H 1 1.229 0.02 . 1 . . . . 7 THR HG2 . 15221 1 31 . 1 1 7 7 THR HG22 H 1 1.229 0.02 . 1 . . . . 7 THR HG2 . 15221 1 32 . 1 1 7 7 THR HG23 H 1 1.229 0.02 . 1 . . . . 7 THR HG2 . 15221 1 33 . 1 1 8 8 THR H H 1 8.080 0.02 . 1 . . . . 8 THR HN . 15221 1 34 . 1 1 8 8 THR HA H 1 4.294 0.02 . 1 . . . . 8 THR HA . 15221 1 35 . 1 1 8 8 THR HB H 1 4.099 0.02 . 1 . . . . 8 THR HB . 15221 1 36 . 1 1 8 8 THR HG21 H 1 1.248 0.02 . 1 . . . . 8 THR HG2 . 15221 1 37 . 1 1 8 8 THR HG22 H 1 1.248 0.02 . 1 . . . . 8 THR HG2 . 15221 1 38 . 1 1 8 8 THR HG23 H 1 1.248 0.02 . 1 . . . . 8 THR HG2 . 15221 1 39 . 1 1 9 9 CYS H H 1 8.958 0.02 . 1 . . . . 9 CYS HN . 15221 1 40 . 1 1 9 9 CYS HA H 1 4.307 0.02 . 1 . . . . 9 CYS HA . 15221 1 41 . 1 1 9 9 CYS HB2 H 1 2.664 0.02 . 2 . . . . 9 CYS HB1 . 15221 1 42 . 1 1 9 9 CYS HB3 H 1 2.819 0.02 . 2 . . . . 9 CYS HB2 . 15221 1 43 . 1 1 10 10 GLN H H 1 8.785 0.02 . 1 . . . . 10 GLN HN . 15221 1 44 . 1 1 10 10 GLN HA H 1 4.641 0.02 . 1 . . . . 10 GLN HA . 15221 1 45 . 1 1 10 10 GLN HB2 H 1 2.011 0.02 . 2 . . . . 10 GLN HB1 . 15221 1 46 . 1 1 10 10 GLN HB3 H 1 2.274 0.02 . 2 . . . . 10 GLN HB2 . 15221 1 47 . 1 1 10 10 GLN HG2 H 1 2.432 0.02 . 2 . . . . 10 GLN HG1 . 15221 1 48 . 1 1 10 10 GLN HG3 H 1 2.508 0.02 . 2 . . . . 10 GLN HG2 . 15221 1 49 . 1 1 10 10 GLN HE21 H 1 6.955 0.02 . 2 . . . . 10 GLN HE21 . 15221 1 50 . 1 1 10 10 GLN HE22 H 1 7.529 0.02 . 2 . . . . 10 GLN HE22 . 15221 1 51 . 1 1 11 11 ALA H H 1 8.944 0.02 . 1 . . . . 11 ALA HN . 15221 1 52 . 1 1 11 11 ALA HA H 1 4.199 0.02 . 1 . . . . 11 ALA HA . 15221 1 53 . 1 1 11 11 ALA HB1 H 1 1.492 0.02 . 1 . . . . 11 ALA HB . 15221 1 54 . 1 1 11 11 ALA HB2 H 1 1.492 0.02 . 1 . . . . 11 ALA HB . 15221 1 55 . 1 1 11 11 ALA HB3 H 1 1.492 0.02 . 1 . . . . 11 ALA HB . 15221 1 56 . 1 1 12 12 ALA H H 1 8.409 0.02 . 1 . . . . 12 ALA HN . 15221 1 57 . 1 1 12 12 ALA HA H 1 4.176 0.02 . 1 . . . . 12 ALA HA . 15221 1 58 . 1 1 12 12 ALA HB1 H 1 1.467 0.02 . 1 . . . . 12 ALA HB . 15221 1 59 . 1 1 12 12 ALA HB2 H 1 1.467 0.02 . 1 . . . . 12 ALA HB . 15221 1 60 . 1 1 12 12 ALA HB3 H 1 1.467 0.02 . 1 . . . . 12 ALA HB . 15221 1 61 . 1 1 13 13 MET H H 1 7.394 0.02 . 1 . . . . 13 MET HN . 15221 1 62 . 1 1 13 13 MET HA H 1 4.404 0.02 . 1 . . . . 13 MET HA . 15221 1 63 . 1 1 13 13 MET HB2 H 1 2.276 0.02 . 2 . . . . 13 MET HB2 . 15221 1 64 . 1 1 13 13 MET HG2 H 1 2.635 0.02 . 2 . . . . 13 MET HG1 . 15221 1 65 . 1 1 13 13 MET HG3 H 1 2.773 0.02 . 2 . . . . 13 MET HG2 . 15221 1 66 . 1 1 14 14 CYS H H 1 8.659 0.02 . 1 . . . . 14 CYS HN . 15221 1 67 . 1 1 14 14 CYS HA H 1 4.763 0.02 . 1 . . . . 14 CYS HA . 15221 1 68 . 1 1 14 14 CYS HB2 H 1 3.121 0.02 . 2 . . . . 14 CYS HB1 . 15221 1 69 . 1 1 14 14 CYS HB3 H 1 3.446 0.02 . 2 . . . . 14 CYS HB2 . 15221 1 70 . 1 1 15 15 GLU H H 1 9.019 0.02 . 1 . . . . 15 GLU HN . 15221 1 71 . 1 1 15 15 GLU HA H 1 3.890 0.02 . 1 . . . . 15 GLU HA . 15221 1 72 . 1 1 15 15 GLU HB2 H 1 2.090 0.02 . 2 . . . . 15 GLU HB2 . 15221 1 73 . 1 1 15 15 GLU HG2 H 1 2.284 0.02 . 2 . . . . 15 GLU HG1 . 15221 1 74 . 1 1 15 15 GLU HG3 H 1 2.533 0.02 . 2 . . . . 15 GLU HG2 . 15221 1 75 . 1 1 16 16 ALA H H 1 7.747 0.02 . 1 . . . . 16 ALA HN . 15221 1 76 . 1 1 16 16 ALA HA H 1 4.195 0.02 . 1 . . . . 16 ALA HA . 15221 1 77 . 1 1 16 16 ALA HB1 H 1 1.570 0.02 . 1 . . . . 16 ALA HB . 15221 1 78 . 1 1 16 16 ALA HB2 H 1 1.570 0.02 . 1 . . . . 16 ALA HB . 15221 1 79 . 1 1 16 16 ALA HB3 H 1 1.570 0.02 . 1 . . . . 16 ALA HB . 15221 1 80 . 1 1 17 17 GLY H H 1 8.519 0.02 . 1 . . . . 17 GLY HN . 15221 1 81 . 1 1 17 17 GLY HA2 H 1 3.890 0.02 . 2 . . . . 17 GLY HA1 . 15221 1 82 . 1 1 17 17 GLY HA3 H 1 4.148 0.02 . 2 . . . . 17 GLY HA2 . 15221 1 83 . 1 1 18 18 CYS H H 1 8.762 0.02 . 1 . . . . 18 CYS HN . 15221 1 84 . 1 1 18 18 CYS HA H 1 4.513 0.02 . 1 . . . . 18 CYS HA . 15221 1 85 . 1 1 19 19 LYS H H 1 8.762 0.02 . 1 . . . . 19 LYS HN . 15221 1 86 . 1 1 19 19 LYS HA H 1 4.385 0.02 . 1 . . . . 19 LYS HA . 15221 1 87 . 1 1 19 19 LYS HB2 H 1 1.753 0.02 . 2 . . . . 19 LYS HB1 . 15221 1 88 . 1 1 19 19 LYS HB3 H 1 1.975 0.02 . 2 . . . . 19 LYS HB2 . 15221 1 89 . 1 1 19 19 LYS HG2 H 1 1.282 0.02 . 2 . . . . 19 LYS HG2 . 15221 1 90 . 1 1 19 19 LYS HD2 H 1 1.521 0.02 . 2 . . . . 19 LYS HD1 . 15221 1 91 . 1 1 19 19 LYS HD3 H 1 1.638 0.02 . 2 . . . . 19 LYS HD2 . 15221 1 92 . 1 1 19 19 LYS HE2 H 1 3.270 0.02 . 2 . . . . 19 LYS HE2 . 15221 1 93 . 1 1 19 19 LYS HZ1 H 1 7.606 0.02 . 1 . . . . 19 LYS HZ . 15221 1 94 . 1 1 19 19 LYS HZ2 H 1 7.606 0.02 . 1 . . . . 19 LYS HZ . 15221 1 95 . 1 1 19 19 LYS HZ3 H 1 7.606 0.02 . 1 . . . . 19 LYS HZ . 15221 1 96 . 1 1 20 20 GLY H H 1 8.153 0.02 . 1 . . . . 20 GLY HN . 15221 1 97 . 1 1 20 20 GLY HA2 H 1 4.071 0.02 . 2 . . . . 20 GLY HA2 . 15221 1 98 . 1 1 21 21 LEU H H 1 7.393 0.02 . 1 . . . . 21 LEU HN . 15221 1 99 . 1 1 21 21 LEU HA H 1 4.593 0.02 . 1 . . . . 21 LEU HA . 15221 1 100 . 1 1 21 21 LEU HB2 H 1 1.886 0.02 . 2 . . . . 21 LEU HB1 . 15221 1 101 . 1 1 21 21 LEU HB3 H 1 1.959 0.02 . 2 . . . . 21 LEU HB2 . 15221 1 102 . 1 1 21 21 LEU HG H 1 1.776 0.02 . 1 . . . . 21 LEU HG . 15221 1 103 . 1 1 21 21 LEU HD11 H 1 0.924 0.02 . 2 . . . . 21 LEU HD1 . 15221 1 104 . 1 1 21 21 LEU HD12 H 1 0.924 0.02 . 2 . . . . 21 LEU HD1 . 15221 1 105 . 1 1 21 21 LEU HD13 H 1 0.924 0.02 . 2 . . . . 21 LEU HD1 . 15221 1 106 . 1 1 21 21 LEU HD21 H 1 0.971 0.02 . 2 . . . . 21 LEU HD2 . 15221 1 107 . 1 1 21 21 LEU HD22 H 1 0.971 0.02 . 2 . . . . 21 LEU HD2 . 15221 1 108 . 1 1 21 21 LEU HD23 H 1 0.971 0.02 . 2 . . . . 21 LEU HD2 . 15221 1 109 . 1 1 22 22 GLY H H 1 8.278 0.02 . 1 . . . . 22 GLY HN . 15221 1 110 . 1 1 22 22 GLY HA2 H 1 3.945 0.02 . 2 . . . . 22 GLY HA1 . 15221 1 111 . 1 1 22 22 GLY HA3 H 1 4.205 0.02 . 2 . . . . 22 GLY HA2 . 15221 1 112 . 1 1 23 23 LYS H H 1 8.072 0.02 . 1 . . . . 23 LYS HN . 15221 1 113 . 1 1 23 23 LYS HA H 1 4.833 0.02 . 1 . . . . 23 LYS HA . 15221 1 114 . 1 1 23 23 LYS HB2 H 1 2.246 0.02 . 2 . . . . 23 LYS HB2 . 15221 1 115 . 1 1 23 23 LYS HG2 H 1 1.360 0.02 . 2 . . . . 23 LYS HG2 . 15221 1 116 . 1 1 23 23 LYS HD2 H 1 1.545 0.02 . 2 . . . . 23 LYS HD1 . 15221 1 117 . 1 1 23 23 LYS HD3 H 1 1.576 0.02 . 2 . . . . 23 LYS HD2 . 15221 1 118 . 1 1 23 23 LYS HE2 H 1 2.947 0.02 . 2 . . . . 23 LYS HE1 . 15221 1 119 . 1 1 23 23 LYS HE3 H 1 2.995 0.02 . 2 . . . . 23 LYS HE2 . 15221 1 120 . 1 1 23 23 LYS HZ1 H 1 7.717 0.02 . 1 . . . . 23 LYS HZ . 15221 1 121 . 1 1 23 23 LYS HZ2 H 1 7.717 0.02 . 1 . . . . 23 LYS HZ . 15221 1 122 . 1 1 23 23 LYS HZ3 H 1 7.717 0.02 . 1 . . . . 23 LYS HZ . 15221 1 123 . 1 1 24 24 SER H H 1 8.352 0.02 . 1 . . . . 24 SER HN . 15221 1 124 . 1 1 24 24 SER HA H 1 4.741 0.02 . 1 . . . . 24 SER HA . 15221 1 125 . 1 1 24 24 SER HB2 H 1 3.781 0.02 . 2 . . . . 24 SER HB1 . 15221 1 126 . 1 1 24 24 SER HB3 H 1 3.914 0.02 . 2 . . . . 24 SER HB2 . 15221 1 127 . 1 1 25 25 MET H H 1 9.179 0.02 . 1 . . . . 25 MET HN . 15221 1 128 . 1 1 25 25 MET HA H 1 4.652 0.02 . 1 . . . . 25 MET HA . 15221 1 129 . 1 1 25 25 MET HB2 H 1 1.622 0.02 . 2 . . . . 25 MET HB1 . 15221 1 130 . 1 1 25 25 MET HB3 H 1 1.962 0.02 . 2 . . . . 25 MET HB2 . 15221 1 131 . 1 1 25 25 MET HG2 H 1 2.246 0.02 . 2 . . . . 25 MET HG1 . 15221 1 132 . 1 1 25 25 MET HG3 H 1 2.610 0.02 . 2 . . . . 25 MET HG2 . 15221 1 133 . 1 1 26 26 GLU H H 1 9.752 0.02 . 1 . . . . 26 GLU HN . 15221 1 134 . 1 1 26 26 GLU HA H 1 4.440 0.02 . 1 . . . . 26 GLU HA . 15221 1 135 . 1 1 26 26 GLU HB2 H 1 1.738 0.02 . 2 . . . . 26 GLU HB2 . 15221 1 136 . 1 1 26 26 GLU HG2 H 1 2.200 0.02 . 2 . . . . 26 GLU HG2 . 15221 1 137 . 1 1 27 27 SER H H 1 8.106 0.02 . 1 . . . . 27 SER HN . 15221 1 138 . 1 1 27 27 SER HA H 1 4.542 0.02 . 1 . . . . 27 SER HA . 15221 1 139 . 1 1 27 27 SER HB2 H 1 3.837 0.02 . 2 . . . . 27 SER HB1 . 15221 1 140 . 1 1 27 27 SER HB3 H 1 3.937 0.02 . 2 . . . . 27 SER HB2 . 15221 1 141 . 1 1 28 28 CYS H H 1 8.974 0.02 . 1 . . . . 28 CYS HN . 15221 1 142 . 1 1 28 28 CYS HA H 1 5.586 0.02 . 1 . . . . 28 CYS HA . 15221 1 143 . 1 1 28 28 CYS HB2 H 1 2.899 0.02 . 2 . . . . 28 CYS HB1 . 15221 1 144 . 1 1 28 28 CYS HB3 H 1 3.424 0.02 . 2 . . . . 28 CYS HB2 . 15221 1 145 . 1 1 29 29 GLN H H 1 8.393 0.02 . 1 . . . . 29 GLN HN . 15221 1 146 . 1 1 29 29 GLN HA H 1 4.713 0.02 . 1 . . . . 29 GLN HA . 15221 1 147 . 1 1 29 29 GLN HB2 H 1 2.060 0.02 . 2 . . . . 29 GLN HB1 . 15221 1 148 . 1 1 29 29 GLN HB3 H 1 2.167 0.02 . 2 . . . . 29 GLN HB2 . 15221 1 149 . 1 1 29 29 GLN HG2 H 1 2.413 0.02 . 2 . . . . 29 GLN HG2 . 15221 1 150 . 1 1 29 29 GLN HE21 H 1 6.979 0.02 . 2 . . . . 29 GLN HE21 . 15221 1 151 . 1 1 29 29 GLN HE22 H 1 7.591 0.02 . 2 . . . . 29 GLN HE22 . 15221 1 152 . 1 1 30 30 GLY H H 1 9.213 0.02 . 1 . . . . 30 GLY HN . 15221 1 153 . 1 1 30 30 GLY HA2 H 1 3.814 0.02 . 2 . . . . 30 GLY HA1 . 15221 1 154 . 1 1 30 30 GLY HA3 H 1 4.020 0.02 . 2 . . . . 30 GLY HA2 . 15221 1 155 . 1 1 31 31 ASP H H 1 8.856 0.02 . 1 . . . . 31 ASP HN . 15221 1 156 . 1 1 31 31 ASP HA H 1 4.654 0.02 . 1 . . . . 31 ASP HA . 15221 1 157 . 1 1 31 31 ASP HB2 H 1 2.866 0.02 . 2 . . . . 31 ASP HB1 . 15221 1 158 . 1 1 31 31 ASP HB3 H 1 2.864 0.02 . 2 . . . . 31 ASP HB2 . 15221 1 159 . 1 1 32 32 THR H H 1 8.419 0.02 . 1 . . . . 32 THR HN . 15221 1 160 . 1 1 32 32 THR HA H 1 4.501 0.02 . 1 . . . . 32 THR HA . 15221 1 161 . 1 1 32 32 THR HB H 1 4.339 0.02 . 1 . . . . 32 THR HB . 15221 1 162 . 1 1 32 32 THR HG21 H 1 1.258 0.02 . 1 . . . . 32 THR HG2 . 15221 1 163 . 1 1 32 32 THR HG22 H 1 1.258 0.02 . 1 . . . . 32 THR HG2 . 15221 1 164 . 1 1 32 32 THR HG23 H 1 1.258 0.02 . 1 . . . . 32 THR HG2 . 15221 1 165 . 1 1 33 33 CYS H H 1 9.088 0.02 . 1 . . . . 33 CYS HN . 15221 1 166 . 1 1 33 33 CYS HA H 1 5.270 0.02 . 1 . . . . 33 CYS HA . 15221 1 167 . 1 1 33 33 CYS HB2 H 1 2.772 0.02 . 2 . . . . 33 CYS HB1 . 15221 1 168 . 1 1 33 33 CYS HB3 H 1 3.287 0.02 . 2 . . . . 33 CYS HB2 . 15221 1 169 . 1 1 34 34 LYS H H 1 9.237 0.02 . 1 . . . . 34 LYS HN . 15221 1 170 . 1 1 34 34 LYS HA H 1 4.863 0.02 . 1 . . . . 34 LYS HA . 15221 1 171 . 1 1 34 34 LYS HB2 H 1 1.724 0.02 . 2 . . . . 34 LYS HB1 . 15221 1 172 . 1 1 34 34 LYS HB3 H 1 1.986 0.02 . 2 . . . . 34 LYS HB2 . 15221 1 173 . 1 1 34 34 LYS HG2 H 1 1.413 0.02 . 2 . . . . 34 LYS HG2 . 15221 1 174 . 1 1 34 34 LYS HD2 H 1 1.669 0.02 . 2 . . . . 34 LYS HD2 . 15221 1 175 . 1 1 34 34 LYS HE2 H 1 2.998 0.02 . 2 . . . . 34 LYS HE2 . 15221 1 176 . 1 1 34 34 LYS HZ1 H 1 7.606 0.02 . 1 . . . . 34 LYS HZ . 15221 1 177 . 1 1 34 34 LYS HZ2 H 1 7.606 0.02 . 1 . . . . 34 LYS HZ . 15221 1 178 . 1 1 34 34 LYS HZ3 H 1 7.606 0.02 . 1 . . . . 34 LYS HZ . 15221 1 179 . 1 1 35 35 CYS H H 1 9.324 0.02 . 1 . . . . 35 CYS HN . 15221 1 180 . 1 1 35 35 CYS HA H 1 5.321 0.02 . 1 . . . . 35 CYS HA . 15221 1 181 . 1 1 35 35 CYS HB2 H 1 2.661 0.02 . 2 . . . . 35 CYS HB1 . 15221 1 182 . 1 1 35 35 CYS HB3 H 1 3.185 0.02 . 2 . . . . 35 CYS HB2 . 15221 1 183 . 1 1 36 36 LYS H H 1 9.084 0.02 . 1 . . . . 36 LYS HN . 15221 1 184 . 1 1 36 36 LYS HA H 1 4.434 0.02 . 1 . . . . 36 LYS HA . 15221 1 185 . 1 1 36 36 LYS HB2 H 1 1.735 0.02 . 2 . . . . 36 LYS HB1 . 15221 1 186 . 1 1 36 36 LYS HB3 H 1 1.894 0.02 . 2 . . . . 36 LYS HB2 . 15221 1 187 . 1 1 36 36 LYS HG2 H 1 1.337 0.02 . 2 . . . . 36 LYS HG2 . 15221 1 188 . 1 1 36 36 LYS HD2 H 1 1.660 0.02 . 2 . . . . 36 LYS HD2 . 15221 1 189 . 1 1 36 36 LYS HE2 H 1 3.270 0.02 . 2 . . . . 36 LYS HE2 . 15221 1 190 . 1 1 36 36 LYS HZ1 H 1 7.604 0.02 . 1 . . . . 36 LYS HZ . 15221 1 191 . 1 1 36 36 LYS HZ2 H 1 7.604 0.02 . 1 . . . . 36 LYS HZ . 15221 1 192 . 1 1 36 36 LYS HZ3 H 1 7.604 0.02 . 1 . . . . 36 LYS HZ . 15221 1 193 . 1 1 37 37 ALA H H 1 8.344 0.02 . 1 . . . . 37 ALA HN . 15221 1 194 . 1 1 37 37 ALA HA H 1 4.095 0.02 . 1 . . . . 37 ALA HA . 15221 1 195 . 1 1 37 37 ALA HB1 H 1 1.401 0.02 . 1 . . . . 37 ALA HB1 . 15221 1 196 . 1 1 37 37 ALA HB2 H 1 1.401 0.02 . 1 . . . . 37 ALA HB1 . 15221 1 197 . 1 1 37 37 ALA HB3 H 1 1.401 0.02 . 1 . . . . 37 ALA HB1 . 15221 1 stop_ save_