data_19527 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19527 _Entry.Title ; NMR solution structure of the GS-TAMAPIN MUTATION R13A. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-24 _Entry.Accession_date 2013-09-24 _Entry.Last_release_date 2013-09-27 _Entry.Original_release_date 2013-09-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 F. 'del Rio-Portilla' . . . . 19527 2 B. Ramirez-Cordero . . . . 19527 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' . 19527 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Scorpion toxin' . 19527 'alpha KTx5.4 mutant R13A' . 19527 tamapin . 19527 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19527 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 203 19527 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 . . 2014-06-25 2013-09-24 update BMRB 'update entry citation' 19527 1 . . 2014-05-27 2013-09-24 original author 'original release' 19527 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19519 'GS-TAMAPIN MUTATION R6A' 19527 BMRB 19524 'GS-TAMAPIN MUTATION R7A' 19527 BMRB 19528 'DOUBLE GS-TAMAPIN MUTATION R6A R7A' 19527 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19527 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24821061 _Citation.Full_citation . _Citation.Title ; Cytotoxicity of recombinant tamapin and related toxin-like peptides on model cell lines. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full 'Chemical research in toxicology' _Citation.Journal_volume 27 _Citation.Journal_issue 6 _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 960 _Citation.Page_last 967 _Citation.Year 2014 _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 Belen Ramirez-Cordero . . . . 19527 1 2 Yanis Toledano . . . . 19527 1 3 Patricia Cano-Sanchez . . . . 19527 1 4 Rogelio Hernandez-Lopez . . . . 19527 1 5 David Flores-Solis . . . . 19527 1 6 Alma Saucedo-Yanez . L. . . 19527 1 7 Isabel Chavez-Uribe . . . . 19527 1 8 Luis Brieba . G. . . 19527 1 9 Federico 'Del Rio-Portilla' . . . . 19527 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19527 _Assembly.ID 1 _Assembly.Name 'GS-TAMAPIN MUTATION R13A' _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 'GS-TAMAPIN MUTATION R13A' 1 $entity A . yes native no no . . . 19527 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2MEN . . . . 'GS-TAMAPIN MUTATION R13A' . 19527 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19527 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; SAFCNLRRCELSCASLGLLG KCIGEECKCVPY ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3528.202 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 SER . 19527 1 2 3 ALA . 19527 1 3 4 PHE . 19527 1 4 5 CYS . 19527 1 5 6 ASN . 19527 1 6 7 LEU . 19527 1 7 8 ARG . 19527 1 8 9 ARG . 19527 1 9 10 CYS . 19527 1 10 11 GLU . 19527 1 11 12 LEU . 19527 1 12 13 SER . 19527 1 13 14 CYS . 19527 1 14 15 ALA . 19527 1 15 16 SER . 19527 1 16 17 LEU . 19527 1 17 18 GLY . 19527 1 18 19 LEU . 19527 1 19 20 LEU . 19527 1 20 21 GLY . 19527 1 21 22 LYS . 19527 1 22 23 CYS . 19527 1 23 24 ILE . 19527 1 24 25 GLY . 19527 1 25 26 GLU . 19527 1 26 27 GLU . 19527 1 27 28 CYS . 19527 1 28 29 LYS . 19527 1 29 30 CYS . 19527 1 30 31 VAL . 19527 1 31 32 PRO . 19527 1 32 33 TYR . 19527 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 . SER 1 1 19527 1 . ALA 2 2 19527 1 . PHE 3 3 19527 1 . CYS 4 4 19527 1 . ASN 5 5 19527 1 . LEU 6 6 19527 1 . ARG 7 7 19527 1 . ARG 8 8 19527 1 . CYS 9 9 19527 1 . GLU 10 10 19527 1 . LEU 11 11 19527 1 . SER 12 12 19527 1 . CYS 13 13 19527 1 . ALA 14 14 19527 1 . SER 15 15 19527 1 . LEU 16 16 19527 1 . GLY 17 17 19527 1 . LEU 18 18 19527 1 . LEU 19 19 19527 1 . GLY 20 20 19527 1 . LYS 21 21 19527 1 . CYS 22 22 19527 1 . ILE 23 23 19527 1 . GLY 24 24 19527 1 . GLU 25 25 19527 1 . GLU 26 26 19527 1 . CYS 27 27 19527 1 . LYS 28 28 19527 1 . CYS 29 29 19527 1 . VAL 30 30 19527 1 . PRO 31 31 19527 1 . TYR 32 32 19527 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 19527 _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 . 34647 organism . 'Mesobuthus tamulus' scorpions . . Eukaryota Metazoa Mesobuthus tamulus . . . . . . . . . . . . . 19527 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 19527 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'modified pEt32a' . . . 19527 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19527 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity 'natural abundance' . . 1 $entity . . 2.0 . . mM 0.1 . . . 19527 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19527 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19527 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 19527 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 3.3 0.1 pH 19527 1 pressure 1 . atm 19527 1 temperature 273 . K 19527 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19527 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19527 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 19527 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19527 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19527 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 19527 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19527 _Software.ID 3 _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' . . 19527 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 19527 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19527 _Software.ID 4 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19527 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 19527 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 19527 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '3mm triple nucleus probe.' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 19527 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 '3mm triple nucleus probe.' . . 19527 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 19527 _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 . . . . . . . . . . . . . . . . 19527 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19527 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19527 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 19527 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.00 internal direct 1.000000000 . . . . . 19527 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 19527 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 19527 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 SER H H 1 8.631 0.004 . . . . . . A 2 SER H . 19527 1 2 . 1 1 1 1 SER HA H 1 4.513 0.000 . . . . . . A 2 SER HA . 19527 1 3 . 1 1 1 1 SER HB2 H 1 3.837 0.000 . . . . . . A 2 SER HB2 . 19527 1 4 . 1 1 1 1 SER HB3 H 1 3.837 0.000 . . . . . . A 2 SER HB3 . 19527 1 5 . 1 1 2 2 ALA H H 1 8.356 0.000 . . . . . . A 3 ALA H . 19527 1 6 . 1 1 2 2 ALA HA H 1 4.387 0.003 . . . . . . A 3 ALA HA . 19527 1 7 . 1 1 2 2 ALA HB1 H 1 1.324 0.000 . . . . . . A 3 ALA HB1 . 19527 1 8 . 1 1 2 2 ALA HB2 H 1 1.324 0.000 . . . . . . A 3 ALA HB2 . 19527 1 9 . 1 1 2 2 ALA HB3 H 1 1.324 0.000 . . . . . . A 3 ALA HB3 . 19527 1 10 . 1 1 3 3 PHE H H 1 8.035 0.000 . . . . . . A 4 PHE H . 19527 1 11 . 1 1 3 3 PHE HA H 1 4.656 0.000 . . . . . . A 4 PHE HA . 19527 1 12 . 1 1 3 3 PHE HB2 H 1 3.097 0.000 . . . . . . A 4 PHE HB2 . 19527 1 13 . 1 1 3 3 PHE HB3 H 1 2.977 0.000 . . . . . . A 4 PHE HB3 . 19527 1 14 . 1 1 3 3 PHE HD1 H 1 7.220 0.000 . . . . . . A 4 PHE HD1 . 19527 1 15 . 1 1 3 3 PHE HD2 H 1 7.220 0.000 . . . . . . A 4 PHE HD2 . 19527 1 16 . 1 1 3 3 PHE HE1 H 1 7.365 0.000 . . . . . . A 4 PHE HE1 . 19527 1 17 . 1 1 3 3 PHE HE2 H 1 7.365 0.000 . . . . . . A 4 PHE HE2 . 19527 1 18 . 1 1 4 4 CYS H H 1 8.112 0.000 . . . . . . A 5 CYS H . 19527 1 19 . 1 1 4 4 CYS HA H 1 4.392 0.002 . . . . . . A 5 CYS HA . 19527 1 20 . 1 1 4 4 CYS HB2 H 1 2.783 0.000 . . . . . . A 5 CYS HB2 . 19527 1 21 . 1 1 4 4 CYS HB3 H 1 2.687 0.000 . . . . . . A 5 CYS HB3 . 19527 1 22 . 1 1 5 5 ASN H H 1 8.677 0.000 . . . . . . A 6 ASN H . 19527 1 23 . 1 1 5 5 ASN HA H 1 4.802 0.000 . . . . . . A 6 ASN HA . 19527 1 24 . 1 1 5 5 ASN HB2 H 1 2.884 0.000 . . . . . . A 6 ASN HB2 . 19527 1 25 . 1 1 5 5 ASN HB3 H 1 2.771 0.001 . . . . . . A 6 ASN HB3 . 19527 1 26 . 1 1 5 5 ASN HD21 H 1 7.866 0.000 . . . . . . A 6 ASN HD21 . 19527 1 27 . 1 1 5 5 ASN HD22 H 1 7.040 0.000 . . . . . . A 6 ASN HD22 . 19527 1 28 . 1 1 6 6 LEU H H 1 8.761 0.000 . . . . . . A 7 LEU H . 19527 1 29 . 1 1 6 6 LEU HA H 1 3.994 0.000 . . . . . . A 7 LEU HA . 19527 1 30 . 1 1 6 6 LEU HB2 H 1 1.768 0.000 . . . . . . A 7 LEU HB2 . 19527 1 31 . 1 1 6 6 LEU HB3 H 1 1.556 0.000 . . . . . . A 7 LEU HB3 . 19527 1 32 . 1 1 6 6 LEU HG H 1 1.460 0.000 . . . . . . A 7 LEU HG . 19527 1 33 . 1 1 6 6 LEU HD11 H 1 0.940 0.000 . . . . . . A 7 LEU HD11 . 19527 1 34 . 1 1 6 6 LEU HD12 H 1 0.940 0.000 . . . . . . A 7 LEU HD12 . 19527 1 35 . 1 1 6 6 LEU HD13 H 1 0.940 0.000 . . . . . . A 7 LEU HD13 . 19527 1 36 . 1 1 7 7 ARG H H 1 8.305 0.000 . . . . . . A 8 ARG H . 19527 1 37 . 1 1 7 7 ARG HA H 1 4.079 0.000 . . . . . . A 8 ARG HA . 19527 1 38 . 1 1 7 7 ARG HB2 H 1 1.932 0.000 . . . . . . A 8 ARG HB2 . 19527 1 39 . 1 1 7 7 ARG HB3 H 1 1.932 0.000 . . . . . . A 8 ARG HB3 . 19527 1 40 . 1 1 7 7 ARG HG2 H 1 1.691 0.000 . . . . . . A 8 ARG HG2 . 19527 1 41 . 1 1 7 7 ARG HG3 H 1 1.691 0.000 . . . . . . A 8 ARG HG3 . 19527 1 42 . 1 1 7 7 ARG HD2 H 1 3.291 0.005 . . . . . . A 8 ARG HD2 . 19527 1 43 . 1 1 7 7 ARG HD3 H 1 3.291 0.005 . . . . . . A 8 ARG HD3 . 19527 1 44 . 1 1 7 7 ARG HE H 1 7.273 0.000 . . . . . . A 8 ARG HE . 19527 1 45 . 1 1 8 8 ARG H H 1 7.980 0.000 . . . . . . A 9 ARG H . 19527 1 46 . 1 1 8 8 ARG HA H 1 4.011 0.000 . . . . . . A 9 ARG HA . 19527 1 47 . 1 1 8 8 ARG HB2 H 1 1.846 0.000 . . . . . . A 9 ARG HB2 . 19527 1 48 . 1 1 8 8 ARG HB3 H 1 1.923 0.000 . . . . . . A 9 ARG HB3 . 19527 1 49 . 1 1 8 8 ARG HG2 H 1 1.664 0.000 . . . . . . A 9 ARG HG2 . 19527 1 50 . 1 1 8 8 ARG HG3 H 1 1.772 0.000 . . . . . . A 9 ARG HG3 . 19527 1 51 . 1 1 8 8 ARG HD2 H 1 3.239 0.000 . . . . . . A 9 ARG HD2 . 19527 1 52 . 1 1 8 8 ARG HD3 H 1 3.330 0.000 . . . . . . A 9 ARG HD3 . 19527 1 53 . 1 1 8 8 ARG HE H 1 7.271 0.000 . . . . . . A 9 ARG HE . 19527 1 54 . 1 1 9 9 CYS H H 1 8.674 0.000 . . . . . . A 10 CYS H . 19527 1 55 . 1 1 9 9 CYS HA H 1 4.611 0.000 . . . . . . A 10 CYS HA . 19527 1 56 . 1 1 9 9 CYS HB2 H 1 3.190 0.000 . . . . . . A 10 CYS HB2 . 19527 1 57 . 1 1 9 9 CYS HB3 H 1 2.792 0.000 . . . . . . A 10 CYS HB3 . 19527 1 58 . 1 1 10 10 GLU H H 1 9.051 0.000 . . . . . . A 11 GLU H . 19527 1 59 . 1 1 10 10 GLU HA H 1 3.805 0.000 . . . . . . A 11 GLU HA . 19527 1 60 . 1 1 10 10 GLU HB2 H 1 2.432 0.000 . . . . . . A 11 GLU HB2 . 19527 1 61 . 1 1 10 10 GLU HB3 H 1 2.109 0.000 . . . . . . A 11 GLU HB3 . 19527 1 62 . 1 1 10 10 GLU HG2 H 1 2.670 0.001 . . . . . . A 11 GLU HG2 . 19527 1 63 . 1 1 10 10 GLU HG3 H 1 2.596 0.000 . . . . . . A 11 GLU HG3 . 19527 1 64 . 1 1 11 11 LEU H H 1 8.200 0.000 . . . . . . A 12 LEU H . 19527 1 65 . 1 1 11 11 LEU HA H 1 4.157 0.001 . . . . . . A 12 LEU HA . 19527 1 66 . 1 1 11 11 LEU HB2 H 1 1.827 0.000 . . . . . . A 12 LEU HB2 . 19527 1 67 . 1 1 11 11 LEU HB3 H 1 1.900 0.000 . . . . . . A 12 LEU HB3 . 19527 1 68 . 1 1 11 11 LEU HG H 1 1.640 0.000 . . . . . . A 12 LEU HG . 19527 1 69 . 1 1 11 11 LEU HD11 H 1 0.907 0.000 . . . . . . A 12 LEU HD11 . 19527 1 70 . 1 1 11 11 LEU HD12 H 1 0.907 0.000 . . . . . . A 12 LEU HD12 . 19527 1 71 . 1 1 11 11 LEU HD13 H 1 0.907 0.000 . . . . . . A 12 LEU HD13 . 19527 1 72 . 1 1 12 12 SER H H 1 8.477 0.000 . . . . . . A 13 SER H . 19527 1 73 . 1 1 12 12 SER HA H 1 4.290 0.003 . . . . . . A 13 SER HA . 19527 1 74 . 1 1 12 12 SER HB2 H 1 4.018 0.000 . . . . . . A 13 SER HB2 . 19527 1 75 . 1 1 12 12 SER HB3 H 1 4.018 0.000 . . . . . . A 13 SER HB3 . 19527 1 76 . 1 1 13 13 CYS H H 1 8.429 0.000 . . . . . . A 14 CYS H . 19527 1 77 . 1 1 13 13 CYS HA H 1 4.455 0.000 . . . . . . A 14 CYS HA . 19527 1 78 . 1 1 13 13 CYS HB2 H 1 2.370 0.000 . . . . . . A 14 CYS HB2 . 19527 1 79 . 1 1 13 13 CYS HB3 H 1 2.370 0.000 . . . . . . A 14 CYS HB3 . 19527 1 80 . 1 1 14 14 ALA H H 1 8.427 0.001 . . . . . . A 15 ALA H . 19527 1 81 . 1 1 14 14 ALA HA H 1 4.609 0.000 . . . . . . A 15 ALA HA . 19527 1 82 . 1 1 14 14 ALA HB1 H 1 1.671 0.001 . . . . . . A 15 ALA HB1 . 19527 1 83 . 1 1 14 14 ALA HB2 H 1 1.671 0.001 . . . . . . A 15 ALA HB2 . 19527 1 84 . 1 1 14 14 ALA HB3 H 1 1.671 0.001 . . . . . . A 15 ALA HB3 . 19527 1 85 . 1 1 15 15 SER H H 1 7.654 0.000 . . . . . . A 16 SER H . 19527 1 86 . 1 1 15 15 SER HA H 1 4.394 0.001 . . . . . . A 16 SER HA . 19527 1 87 . 1 1 15 15 SER HB2 H 1 4.088 0.000 . . . . . . A 16 SER HB2 . 19527 1 88 . 1 1 15 15 SER HB3 H 1 4.088 0.000 . . . . . . A 16 SER HB3 . 19527 1 89 . 1 1 16 16 LEU H H 1 7.446 0.000 . . . . . . A 17 LEU H . 19527 1 90 . 1 1 16 16 LEU HA H 1 4.565 0.000 . . . . . . A 17 LEU HA . 19527 1 91 . 1 1 16 16 LEU HB2 H 1 1.878 0.000 . . . . . . A 17 LEU HB2 . 19527 1 92 . 1 1 16 16 LEU HB3 H 1 1.878 0.000 . . . . . . A 17 LEU HB3 . 19527 1 93 . 1 1 16 16 LEU HG H 1 1.757 0.000 . . . . . . A 17 LEU HG . 19527 1 94 . 1 1 16 16 LEU HD11 H 1 0.990 0.000 . . . . . . A 17 LEU HD11 . 19527 1 95 . 1 1 16 16 LEU HD12 H 1 0.990 0.000 . . . . . . A 17 LEU HD12 . 19527 1 96 . 1 1 16 16 LEU HD13 H 1 0.990 0.000 . . . . . . A 17 LEU HD13 . 19527 1 97 . 1 1 16 16 LEU HD21 H 1 0.874 0.001 . . . . . . A 17 LEU HD21 . 19527 1 98 . 1 1 16 16 LEU HD22 H 1 0.874 0.001 . . . . . . A 17 LEU HD22 . 19527 1 99 . 1 1 16 16 LEU HD23 H 1 0.874 0.001 . . . . . . A 17 LEU HD23 . 19527 1 100 . 1 1 17 17 GLY H H 1 8.063 0.001 . . . . . . A 18 GLY H . 19527 1 101 . 1 1 17 17 GLY HA2 H 1 3.994 0.000 . . . . . . A 18 GLY HA2 . 19527 1 102 . 1 1 17 17 GLY HA3 H 1 4.178 0.000 . . . . . . A 18 GLY HA3 . 19527 1 103 . 1 1 18 18 LEU H H 1 7.527 0.000 . . . . . . A 19 LEU H . 19527 1 104 . 1 1 18 18 LEU HA H 1 4.618 0.000 . . . . . . A 19 LEU HA . 19527 1 105 . 1 1 18 18 LEU HB2 H 1 1.279 0.000 . . . . . . A 19 LEU HB2 . 19527 1 106 . 1 1 18 18 LEU HB3 H 1 1.279 0.000 . . . . . . A 19 LEU HB3 . 19527 1 107 . 1 1 18 18 LEU HG H 1 1.417 0.000 . . . . . . A 19 LEU HG . 19527 1 108 . 1 1 18 18 LEU HD11 H 1 0.721 0.001 . . . . . . A 19 LEU HD11 . 19527 1 109 . 1 1 18 18 LEU HD12 H 1 0.721 0.001 . . . . . . A 19 LEU HD12 . 19527 1 110 . 1 1 18 18 LEU HD13 H 1 0.721 0.001 . . . . . . A 19 LEU HD13 . 19527 1 111 . 1 1 19 19 LEU H H 1 8.613 0.000 . . . . . . A 20 LEU H . 19527 1 112 . 1 1 19 19 LEU HA H 1 4.256 0.003 . . . . . . A 20 LEU HA . 19527 1 113 . 1 1 19 19 LEU HB2 H 1 1.454 0.000 . . . . . . A 20 LEU HB2 . 19527 1 114 . 1 1 19 19 LEU HB3 H 1 1.454 0.000 . . . . . . A 20 LEU HB3 . 19527 1 115 . 1 1 19 19 LEU HG H 1 1.205 0.001 . . . . . . A 20 LEU HG . 19527 1 116 . 1 1 19 19 LEU HD11 H 1 0.869 0.000 . . . . . . A 20 LEU HD11 . 19527 1 117 . 1 1 19 19 LEU HD12 H 1 0.869 0.000 . . . . . . A 20 LEU HD12 . 19527 1 118 . 1 1 19 19 LEU HD13 H 1 0.869 0.000 . . . . . . A 20 LEU HD13 . 19527 1 119 . 1 1 19 19 LEU HD21 H 1 0.737 0.000 . . . . . . A 20 LEU HD21 . 19527 1 120 . 1 1 19 19 LEU HD22 H 1 0.737 0.000 . . . . . . A 20 LEU HD22 . 19527 1 121 . 1 1 19 19 LEU HD23 H 1 0.737 0.000 . . . . . . A 20 LEU HD23 . 19527 1 122 . 1 1 20 20 GLY H H 1 8.073 0.000 . . . . . . A 21 GLY H . 19527 1 123 . 1 1 20 20 GLY HA2 H 1 2.981 0.000 . . . . . . A 21 GLY HA2 . 19527 1 124 . 1 1 20 20 GLY HA3 H 1 5.190 0.000 . . . . . . A 21 GLY HA3 . 19527 1 125 . 1 1 21 21 LYS H H 1 8.832 0.000 . . . . . . A 22 LYS H . 19527 1 126 . 1 1 21 21 LYS HA H 1 4.388 0.004 . . . . . . A 22 LYS HA . 19527 1 127 . 1 1 21 21 LYS HB2 H 1 1.661 0.000 . . . . . . A 22 LYS HB2 . 19527 1 128 . 1 1 21 21 LYS HB3 H 1 1.661 0.000 . . . . . . A 22 LYS HB3 . 19527 1 129 . 1 1 21 21 LYS HG2 H 1 1.270 0.003 . . . . . . A 22 LYS HG2 . 19527 1 130 . 1 1 21 21 LYS HG3 H 1 1.270 0.003 . . . . . . A 22 LYS HG3 . 19527 1 131 . 1 1 21 21 LYS HD2 H 1 1.532 0.001 . . . . . . A 22 LYS HD2 . 19527 1 132 . 1 1 21 21 LYS HD3 H 1 1.532 0.001 . . . . . . A 22 LYS HD3 . 19527 1 133 . 1 1 21 21 LYS HE2 H 1 2.833 0.000 . . . . . . A 22 LYS HE2 . 19527 1 134 . 1 1 21 21 LYS HE3 H 1 2.833 0.000 . . . . . . A 22 LYS HE3 . 19527 1 135 . 1 1 22 22 CYS H H 1 8.214 0.000 . . . . . . A 23 CYS H . 19527 1 136 . 1 1 22 22 CYS HA H 1 5.281 0.001 . . . . . . A 23 CYS HA . 19527 1 137 . 1 1 22 22 CYS HB2 H 1 2.925 0.000 . . . . . . A 23 CYS HB2 . 19527 1 138 . 1 1 22 22 CYS HB3 H 1 2.819 0.001 . . . . . . A 23 CYS HB3 . 19527 1 139 . 1 1 23 23 ILE H H 1 9.034 0.000 . . . . . . A 24 ILE H . 19527 1 140 . 1 1 23 23 ILE HA H 1 4.251 0.000 . . . . . . A 24 ILE HA . 19527 1 141 . 1 1 23 23 ILE HB H 1 1.798 0.001 . . . . . . A 24 ILE HB . 19527 1 142 . 1 1 23 23 ILE HG12 H 1 1.390 0.001 . . . . . . A 24 ILE HG12 . 19527 1 143 . 1 1 23 23 ILE HG13 H 1 1.096 0.000 . . . . . . A 24 ILE HG13 . 19527 1 144 . 1 1 23 23 ILE HG21 H 1 0.862 0.000 . . . . . . A 24 ILE HG21 . 19527 1 145 . 1 1 23 23 ILE HG22 H 1 0.862 0.000 . . . . . . A 24 ILE HG22 . 19527 1 146 . 1 1 23 23 ILE HG23 H 1 0.862 0.000 . . . . . . A 24 ILE HG23 . 19527 1 147 . 1 1 23 23 ILE HD11 H 1 0.748 0.000 . . . . . . A 24 ILE HD11 . 19527 1 148 . 1 1 23 23 ILE HD12 H 1 0.748 0.000 . . . . . . A 24 ILE HD12 . 19527 1 149 . 1 1 23 23 ILE HD13 H 1 0.748 0.000 . . . . . . A 24 ILE HD13 . 19527 1 150 . 1 1 24 24 GLY H H 1 9.006 0.000 . . . . . . A 25 GLY H . 19527 1 151 . 1 1 24 24 GLY HA2 H 1 3.703 0.000 . . . . . . A 25 GLY HA2 . 19527 1 152 . 1 1 24 24 GLY HA3 H 1 3.931 0.001 . . . . . . A 25 GLY HA3 . 19527 1 153 . 1 1 25 25 GLU H H 1 8.818 0.000 . . . . . . A 26 GLU H . 19527 1 154 . 1 1 25 25 GLU HA H 1 4.155 0.000 . . . . . . A 26 GLU HA . 19527 1 155 . 1 1 25 25 GLU HB2 H 1 1.948 0.000 . . . . . . A 26 GLU HB2 . 19527 1 156 . 1 1 25 25 GLU HB3 H 1 1.948 0.000 . . . . . . A 26 GLU HB3 . 19527 1 157 . 1 1 25 25 GLU HG2 H 1 2.250 0.001 . . . . . . A 26 GLU HG2 . 19527 1 158 . 1 1 25 25 GLU HG3 H 1 2.408 0.000 . . . . . . A 26 GLU HG3 . 19527 1 159 . 1 1 26 26 GLU H H 1 7.706 0.000 . . . . . . A 27 GLU H . 19527 1 160 . 1 1 26 26 GLU HA H 1 4.531 0.001 . . . . . . A 27 GLU HA . 19527 1 161 . 1 1 26 26 GLU HB2 H 1 1.987 0.000 . . . . . . A 27 GLU HB2 . 19527 1 162 . 1 1 26 26 GLU HB3 H 1 2.043 0.000 . . . . . . A 27 GLU HB3 . 19527 1 163 . 1 1 26 26 GLU HG2 H 1 2.348 0.000 . . . . . . A 27 GLU HG2 . 19527 1 164 . 1 1 26 26 GLU HG3 H 1 2.419 0.000 . . . . . . A 27 GLU HG3 . 19527 1 165 . 1 1 27 27 CYS H H 1 8.690 0.000 . . . . . . A 28 CYS H . 19527 1 166 . 1 1 27 27 CYS HA H 1 5.037 0.000 . . . . . . A 28 CYS HA . 19527 1 167 . 1 1 27 27 CYS HB2 H 1 3.050 0.000 . . . . . . A 28 CYS HB2 . 19527 1 168 . 1 1 27 27 CYS HB3 H 1 2.686 0.000 . . . . . . A 28 CYS HB3 . 19527 1 169 . 1 1 28 28 LYS H H 1 9.480 0.000 . . . . . . A 29 LYS H . 19527 1 170 . 1 1 28 28 LYS HA H 1 4.663 0.000 . . . . . . A 29 LYS HA . 19527 1 171 . 1 1 28 28 LYS HB2 H 1 1.669 0.000 . . . . . . A 29 LYS HB2 . 19527 1 172 . 1 1 28 28 LYS HB3 H 1 1.597 0.000 . . . . . . A 29 LYS HB3 . 19527 1 173 . 1 1 28 28 LYS HG2 H 1 1.278 0.000 . . . . . . A 29 LYS HG2 . 19527 1 174 . 1 1 28 28 LYS HG3 H 1 1.278 0.000 . . . . . . A 29 LYS HG3 . 19527 1 175 . 1 1 28 28 LYS HD2 H 1 1.412 0.000 . . . . . . A 29 LYS HD2 . 19527 1 176 . 1 1 28 28 LYS HD3 H 1 1.412 0.000 . . . . . . A 29 LYS HD3 . 19527 1 177 . 1 1 29 29 CYS H H 1 8.582 0.000 . . . . . . A 30 CYS H . 19527 1 178 . 1 1 29 29 CYS HA H 1 5.679 0.000 . . . . . . A 30 CYS HA . 19527 1 179 . 1 1 29 29 CYS HB2 H 1 2.936 0.000 . . . . . . A 30 CYS HB2 . 19527 1 180 . 1 1 29 29 CYS HB3 H 1 2.639 0.000 . . . . . . A 30 CYS HB3 . 19527 1 181 . 1 1 30 30 VAL H H 1 9.503 0.000 . . . . . . A 31 VAL H . 19527 1 182 . 1 1 30 30 VAL HA H 1 4.939 0.001 . . . . . . A 31 VAL HA . 19527 1 183 . 1 1 30 30 VAL HB H 1 2.287 0.000 . . . . . . A 31 VAL HB . 19527 1 184 . 1 1 30 30 VAL HG11 H 1 0.732 0.000 . . . . . . A 31 VAL HG11 . 19527 1 185 . 1 1 30 30 VAL HG12 H 1 0.732 0.000 . . . . . . A 31 VAL HG12 . 19527 1 186 . 1 1 30 30 VAL HG13 H 1 0.732 0.000 . . . . . . A 31 VAL HG13 . 19527 1 187 . 1 1 30 30 VAL HG21 H 1 0.841 0.000 . . . . . . A 31 VAL HG21 . 19527 1 188 . 1 1 30 30 VAL HG22 H 1 0.841 0.000 . . . . . . A 31 VAL HG22 . 19527 1 189 . 1 1 30 30 VAL HG23 H 1 0.841 0.000 . . . . . . A 31 VAL HG23 . 19527 1 190 . 1 1 31 31 PRO HB2 H 1 2.290 0.000 . . . . . . A 32 PRO HB2 . 19527 1 191 . 1 1 31 31 PRO HB3 H 1 2.062 0.000 . . . . . . A 32 PRO HB3 . 19527 1 192 . 1 1 31 31 PRO HG2 H 1 1.904 0.000 . . . . . . A 32 PRO HG2 . 19527 1 193 . 1 1 31 31 PRO HG3 H 1 1.904 0.000 . . . . . . A 32 PRO HG3 . 19527 1 194 . 1 1 31 31 PRO HD2 H 1 3.626 0.000 . . . . . . A 32 PRO HD2 . 19527 1 195 . 1 1 31 31 PRO HD3 H 1 3.803 0.002 . . . . . . A 32 PRO HD3 . 19527 1 196 . 1 1 32 32 TYR H H 1 8.415 0.000 . . . . . . A 33 TYR H . 19527 1 197 . 1 1 32 32 TYR HA H 1 4.243 0.000 . . . . . . A 33 TYR HA . 19527 1 198 . 1 1 32 32 TYR HB2 H 1 3.103 0.000 . . . . . . A 33 TYR HB2 . 19527 1 199 . 1 1 32 32 TYR HB3 H 1 2.893 0.000 . . . . . . A 33 TYR HB3 . 19527 1 200 . 1 1 32 32 TYR HD1 H 1 7.226 0.000 . . . . . . A 33 TYR HD1 . 19527 1 201 . 1 1 32 32 TYR HD2 H 1 7.226 0.000 . . . . . . A 33 TYR HD2 . 19527 1 202 . 1 1 32 32 TYR HE1 H 1 6.700 0.000 . . . . . . A 33 TYR HE1 . 19527 1 203 . 1 1 32 32 TYR HE2 H 1 6.700 0.000 . . . . . . A 33 TYR HE2 . 19527 1 stop_ save_