data_25922 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25922 _Entry.Title ; Solution structure of K1 lobe of double-knot toxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-16 _Entry.Accession_date 2015-12-16 _Entry.Last_release_date 2016-02-29 _Entry.Original_release_date 2016-02-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.99 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Chanhyung Bae . . . . 25922 2 Claudio Anselmi . . . . 25922 3 Jeet Kalia . . . . 25922 4 Andres Jara-Oseguera . . . . 25922 5 Charles Schwieters . D. . . 25922 6 Dmitriy Krepkiy . . . . 25922 7 'Chul Won' Lee . . . . 25922 8 Eun-Hee Kim . . . . 25922 9 'Jae Il' Kim . . . . 25922 10 Jose Faraldo-Gomez . D. . . 25922 11 Kenton Swartz . J. . . 25922 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' . 25922 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DkTx . 25922 ICK . 25922 K1 . 25922 'double-knot toxin' . 25922 spider . 25922 tarantula . 25922 toxins . 25922 trpv1 . 25922 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25922 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 262 25922 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 . . 2016-02-29 . original BMRB . 25922 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N9Z 'BMRB Entry Tracking System' 25922 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25922 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26880553 _Citation.Full_citation . _Citation.Title ; Structural insights into the mechanism of activation of the TRPV1 channel by a membrane-bound tarantula toxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLife _Citation.Journal_name_full . _Citation.Journal_volume 5 _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 e11273 _Citation.Page_last e11273 _Citation.Year 2016 _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 Chanhyung Bae . . . . 25922 1 2 Claudio Anselmi . . . . 25922 1 3 Jeet Kalia . . . . 25922 1 4 Andres Jara-Oseguera . . . . 25922 1 5 Charles Schwieters . D. . . 25922 1 6 Dmitriy Krepkiy . . . . 25922 1 7 'Chul Won' Lee . . . . 25922 1 8 Eun-Hee Kim . . . . 25922 1 9 'Jae Il' Kim . . . . 25922 1 10 Jose Faraldo-Gomez . D. . . 25922 1 11 Kenton Swartz . J. . . 25922 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25922 _Assembly.ID 1 _Assembly.Name K1 _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 K1 1 $K1 A . yes native no no . . . 25922 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 . 1 CYS 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 25922 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 25922 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 25922 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_K1 _Entity.Sf_category entity _Entity.Sf_framecode K1 _Entity.Entry_ID 25922 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name K1 _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 ; DCAKEGEVCSWGKKCCDLDN FYCPMEFIPHCKKYKPYVPV TT ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4884.734 _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 . ASP . 25922 1 2 . CYS . 25922 1 3 . ALA . 25922 1 4 . LYS . 25922 1 5 . GLU . 25922 1 6 . GLY . 25922 1 7 . GLU . 25922 1 8 . VAL . 25922 1 9 . CYS . 25922 1 10 . SER . 25922 1 11 . TRP . 25922 1 12 . GLY . 25922 1 13 . LYS . 25922 1 14 . LYS . 25922 1 15 . CYS . 25922 1 16 . CYS . 25922 1 17 . ASP . 25922 1 18 . LEU . 25922 1 19 . ASP . 25922 1 20 . ASN . 25922 1 21 . PHE . 25922 1 22 . TYR . 25922 1 23 . CYS . 25922 1 24 . PRO . 25922 1 25 . MET . 25922 1 26 . GLU . 25922 1 27 . PHE . 25922 1 28 . ILE . 25922 1 29 . PRO . 25922 1 30 . HIS . 25922 1 31 . CYS . 25922 1 32 . LYS . 25922 1 33 . LYS . 25922 1 34 . TYR . 25922 1 35 . LYS . 25922 1 36 . PRO . 25922 1 37 . TYR . 25922 1 38 . VAL . 25922 1 39 . PRO . 25922 1 40 . VAL . 25922 1 41 . THR . 25922 1 42 . THR . 25922 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 . ASP 1 1 25922 1 . CYS 2 2 25922 1 . ALA 3 3 25922 1 . LYS 4 4 25922 1 . GLU 5 5 25922 1 . GLY 6 6 25922 1 . GLU 7 7 25922 1 . VAL 8 8 25922 1 . CYS 9 9 25922 1 . SER 10 10 25922 1 . TRP 11 11 25922 1 . GLY 12 12 25922 1 . LYS 13 13 25922 1 . LYS 14 14 25922 1 . CYS 15 15 25922 1 . CYS 16 16 25922 1 . ASP 17 17 25922 1 . LEU 18 18 25922 1 . ASP 19 19 25922 1 . ASN 20 20 25922 1 . PHE 21 21 25922 1 . TYR 22 22 25922 1 . CYS 23 23 25922 1 . PRO 24 24 25922 1 . MET 25 25 25922 1 . GLU 26 26 25922 1 . PHE 27 27 25922 1 . ILE 28 28 25922 1 . PRO 29 29 25922 1 . HIS 30 30 25922 1 . CYS 31 31 25922 1 . LYS 32 32 25922 1 . LYS 33 33 25922 1 . TYR 34 34 25922 1 . LYS 35 35 25922 1 . PRO 36 36 25922 1 . TYR 37 37 25922 1 . VAL 38 38 25922 1 . PRO 39 39 25922 1 . VAL 40 40 25922 1 . THR 41 41 25922 1 . THR 42 42 25922 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 25922 _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 $K1 . 29017 organism . 'Haplopelma schmidti' 'Chinese earth tiger' . . Eukaryota Metazoa Haplopelma schmidti . . . . . . . . . . . . . 25922 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 25922 _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 $K1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25922 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_K1 _Sample.Sf_category sample _Sample.Sf_framecode sample_K1 _Sample.Entry_ID 25922 _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 K1 'natural abundance' . . 1 $K1 . . 1 . . mM . . . . 25922 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 25922 _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 4.0 . pH 25922 1 pressure 1 . atm 25922 1 temperature 298 . K 25922 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25922 _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 'Guntert, Mumenthaler and Wuthrich' . . 25922 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25922 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25922 _Software.ID 2 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25922 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25922 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25922 _Software.ID 3 _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' . . 25922 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25922 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25922 _Software.ID 4 _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' . . 25922 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25922 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 25922 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25922 _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 Bruker Avance . 600 . . . 25922 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 25922 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_K1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25922 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_K1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25922 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_K1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25922 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 25922 _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 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 25922 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 25922 _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 DQF-COSY' . . . 25922 1 2 '2D 1H-1H TOCSY' . . . 25922 1 3 '2D 1H-1H NOESY' . . . 25922 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 ASP HA H 1 4.350 0.020 . 1 . . . A 1 ASP HA . 25922 1 2 . 1 1 1 1 ASP HB2 H 1 2.812 0.020 . 2 . . . A 1 ASP HB2 . 25922 1 3 . 1 1 1 1 ASP HB3 H 1 2.812 0.020 . 2 . . . A 1 ASP HB3 . 25922 1 4 . 1 1 2 2 CYS H H 1 8.589 0.020 . 1 . . . A 2 CYS H . 25922 1 5 . 1 1 2 2 CYS HA H 1 5.020 0.020 . 1 . . . A 2 CYS HA . 25922 1 6 . 1 1 2 2 CYS HB2 H 1 3.038 0.020 . 1 . . . A 2 CYS HB2 . 25922 1 7 . 1 1 2 2 CYS HB3 H 1 3.216 0.020 . 1 . . . A 2 CYS HB3 . 25922 1 8 . 1 1 3 3 ALA H H 1 9.173 0.020 . 1 . . . A 3 ALA H . 25922 1 9 . 1 1 3 3 ALA HA H 1 4.503 0.020 . 1 . . . A 3 ALA HA . 25922 1 10 . 1 1 3 3 ALA HB1 H 1 1.184 0.020 . 1 . . . A 3 ALA HB1 . 25922 1 11 . 1 1 3 3 ALA HB2 H 1 1.184 0.020 . 1 . . . A 3 ALA HB2 . 25922 1 12 . 1 1 3 3 ALA HB3 H 1 1.184 0.020 . 1 . . . A 3 ALA HB3 . 25922 1 13 . 1 1 4 4 LYS H H 1 8.698 0.020 . 1 . . . A 4 LYS H . 25922 1 14 . 1 1 4 4 LYS HA H 1 3.898 0.020 . 1 . . . A 4 LYS HA . 25922 1 15 . 1 1 4 4 LYS HB2 H 1 1.400 0.020 . 1 . . . A 4 LYS HB2 . 25922 1 16 . 1 1 4 4 LYS HB3 H 1 1.304 0.020 . 1 . . . A 4 LYS HB3 . 25922 1 17 . 1 1 4 4 LYS HG2 H 1 1.850 0.020 . 2 . . . A 4 LYS HG2 . 25922 1 18 . 1 1 4 4 LYS HG3 H 1 1.850 0.020 . 2 . . . A 4 LYS HG3 . 25922 1 19 . 1 1 4 4 LYS HD2 H 1 1.479 0.020 . 2 . . . A 4 LYS HD2 . 25922 1 20 . 1 1 4 4 LYS HD3 H 1 1.479 0.020 . 2 . . . A 4 LYS HD3 . 25922 1 21 . 1 1 4 4 LYS HE2 H 1 2.987 0.020 . 2 . . . A 4 LYS HE2 . 25922 1 22 . 1 1 4 4 LYS HE3 H 1 2.987 0.020 . 2 . . . A 4 LYS HE3 . 25922 1 23 . 1 1 5 5 GLU H H 1 7.707 0.020 . 1 . . . A 5 GLU H . 25922 1 24 . 1 1 5 5 GLU HA H 1 3.260 0.020 . 1 . . . A 5 GLU HA . 25922 1 25 . 1 1 5 5 GLU HB2 H 1 1.622 0.020 . 1 . . . A 5 GLU HB2 . 25922 1 26 . 1 1 5 5 GLU HB3 H 1 1.760 0.020 . 1 . . . A 5 GLU HB3 . 25922 1 27 . 1 1 5 5 GLU HG2 H 1 2.230 0.020 . 2 . . . A 5 GLU HG2 . 25922 1 28 . 1 1 5 5 GLU HG3 H 1 2.306 0.020 . 2 . . . A 5 GLU HG3 . 25922 1 29 . 1 1 6 6 GLY H H 1 8.831 0.020 . 1 . . . A 6 GLY H . 25922 1 30 . 1 1 6 6 GLY HA2 H 1 3.625 0.020 . 1 . . . A 6 GLY HA2 . 25922 1 31 . 1 1 6 6 GLY HA3 H 1 4.298 0.020 . 1 . . . A 6 GLY HA3 . 25922 1 32 . 1 1 7 7 GLU H H 1 8.207 0.020 . 1 . . . A 7 GLU H . 25922 1 33 . 1 1 7 7 GLU HA H 1 4.570 0.020 . 1 . . . A 7 GLU HA . 25922 1 34 . 1 1 7 7 GLU HB2 H 1 2.027 0.020 . 2 . . . A 7 GLU HB2 . 25922 1 35 . 1 1 7 7 GLU HB3 H 1 2.027 0.020 . 2 . . . A 7 GLU HB3 . 25922 1 36 . 1 1 7 7 GLU HG2 H 1 2.226 0.020 . 2 . . . A 7 GLU HG2 . 25922 1 37 . 1 1 7 7 GLU HG3 H 1 2.226 0.020 . 2 . . . A 7 GLU HG3 . 25922 1 38 . 1 1 8 8 VAL H H 1 8.256 0.020 . 1 . . . A 8 VAL H . 25922 1 39 . 1 1 8 8 VAL HA H 1 4.272 0.020 . 1 . . . A 8 VAL HA . 25922 1 40 . 1 1 8 8 VAL HB H 1 1.781 0.020 . 1 . . . A 8 VAL HB . 25922 1 41 . 1 1 8 8 VAL HG11 H 1 0.812 0.020 . 2 . . . A 8 VAL HG11 . 25922 1 42 . 1 1 8 8 VAL HG12 H 1 0.812 0.020 . 2 . . . A 8 VAL HG12 . 25922 1 43 . 1 1 8 8 VAL HG13 H 1 0.812 0.020 . 2 . . . A 8 VAL HG13 . 25922 1 44 . 1 1 8 8 VAL HG21 H 1 0.743 0.020 . 2 . . . A 8 VAL HG21 . 25922 1 45 . 1 1 8 8 VAL HG22 H 1 0.743 0.020 . 2 . . . A 8 VAL HG22 . 25922 1 46 . 1 1 8 8 VAL HG23 H 1 0.743 0.020 . 2 . . . A 8 VAL HG23 . 25922 1 47 . 1 1 9 9 CYS H H 1 7.738 0.020 . 1 . . . A 9 CYS H . 25922 1 48 . 1 1 9 9 CYS HA H 1 5.133 0.020 . 1 . . . A 9 CYS HA . 25922 1 49 . 1 1 9 9 CYS HB2 H 1 3.198 0.020 . 1 . . . A 9 CYS HB2 . 25922 1 50 . 1 1 9 9 CYS HB3 H 1 3.405 0.020 . 1 . . . A 9 CYS HB3 . 25922 1 51 . 1 1 10 10 SER H H 1 8.384 0.020 . 1 . . . A 10 SER H . 25922 1 52 . 1 1 10 10 SER HA H 1 4.584 0.020 . 1 . . . A 10 SER HA . 25922 1 53 . 1 1 10 10 SER HB2 H 1 3.823 0.020 . 1 . . . A 10 SER HB2 . 25922 1 54 . 1 1 10 10 SER HB3 H 1 3.972 0.020 . 1 . . . A 10 SER HB3 . 25922 1 55 . 1 1 11 11 TRP H H 1 8.700 0.020 . 1 . . . A 11 TRP H . 25922 1 56 . 1 1 11 11 TRP HA H 1 4.369 0.020 . 1 . . . A 11 TRP HA . 25922 1 57 . 1 1 11 11 TRP HB2 H 1 3.286 0.020 . 1 . . . A 11 TRP HB2 . 25922 1 58 . 1 1 11 11 TRP HB3 H 1 3.361 0.020 . 1 . . . A 11 TRP HB3 . 25922 1 59 . 1 1 11 11 TRP HD1 H 1 7.294 0.020 . 1 . . . A 11 TRP HD1 . 25922 1 60 . 1 1 11 11 TRP HE1 H 1 10.146 0.020 . 1 . . . A 11 TRP HE1 . 25922 1 61 . 1 1 11 11 TRP HE3 H 1 7.590 0.020 . 1 . . . A 11 TRP HE3 . 25922 1 62 . 1 1 11 11 TRP HZ2 H 1 7.499 0.020 . 1 . . . A 11 TRP HZ2 . 25922 1 63 . 1 1 11 11 TRP HZ3 H 1 7.182 0.020 . 1 . . . A 11 TRP HZ3 . 25922 1 64 . 1 1 11 11 TRP HH2 H 1 7.266 0.020 . 1 . . . A 11 TRP HH2 . 25922 1 65 . 1 1 12 12 GLY H H 1 8.032 0.020 . 1 . . . A 12 GLY H . 25922 1 66 . 1 1 12 12 GLY HA2 H 1 3.592 0.020 . 1 . . . A 12 GLY HA2 . 25922 1 67 . 1 1 12 12 GLY HA3 H 1 3.887 0.020 . 1 . . . A 12 GLY HA3 . 25922 1 68 . 1 1 13 13 LYS H H 1 7.461 0.020 . 1 . . . A 13 LYS H . 25922 1 69 . 1 1 13 13 LYS HA H 1 4.382 0.020 . 1 . . . A 13 LYS HA . 25922 1 70 . 1 1 13 13 LYS HB2 H 1 1.408 0.020 . 2 . . . A 13 LYS HB2 . 25922 1 71 . 1 1 13 13 LYS HB3 H 1 1.808 0.020 . 2 . . . A 13 LYS HB3 . 25922 1 72 . 1 1 13 13 LYS HG2 H 1 1.200 0.020 . 2 . . . A 13 LYS HG2 . 25922 1 73 . 1 1 13 13 LYS HG3 H 1 1.200 0.020 . 2 . . . A 13 LYS HG3 . 25922 1 74 . 1 1 13 13 LYS HD2 H 1 1.560 0.020 . 2 . . . A 13 LYS HD2 . 25922 1 75 . 1 1 13 13 LYS HD3 H 1 1.560 0.020 . 2 . . . A 13 LYS HD3 . 25922 1 76 . 1 1 14 14 LYS H H 1 8.261 0.020 . 1 . . . A 14 LYS H . 25922 1 77 . 1 1 14 14 LYS HA H 1 4.362 0.020 . 1 . . . A 14 LYS HA . 25922 1 78 . 1 1 14 14 LYS HB2 H 1 1.660 0.020 . 1 . . . A 14 LYS HB2 . 25922 1 79 . 1 1 14 14 LYS HB3 H 1 1.960 0.020 . 1 . . . A 14 LYS HB3 . 25922 1 80 . 1 1 14 14 LYS HG2 H 1 1.490 0.020 . 2 . . . A 14 LYS HG2 . 25922 1 81 . 1 1 14 14 LYS HG3 H 1 1.490 0.020 . 2 . . . A 14 LYS HG3 . 25922 1 82 . 1 1 15 15 CYS H H 1 8.890 0.020 . 1 . . . A 15 CYS H . 25922 1 83 . 1 1 15 15 CYS HA H 1 4.880 0.020 . 1 . . . A 15 CYS HA . 25922 1 84 . 1 1 15 15 CYS HB2 H 1 2.448 0.020 . 1 . . . A 15 CYS HB2 . 25922 1 85 . 1 1 15 15 CYS HB3 H 1 3.134 0.020 . 1 . . . A 15 CYS HB3 . 25922 1 86 . 1 1 16 16 CYS H H 1 9.363 0.020 . 1 . . . A 16 CYS H . 25922 1 87 . 1 1 16 16 CYS HA H 1 4.398 0.020 . 1 . . . A 16 CYS HA . 25922 1 88 . 1 1 16 16 CYS HB2 H 1 2.395 0.020 . 1 . . . A 16 CYS HB2 . 25922 1 89 . 1 1 16 16 CYS HB3 H 1 3.182 0.020 . 1 . . . A 16 CYS HB3 . 25922 1 90 . 1 1 17 17 ASP H H 1 8.622 0.020 . 1 . . . A 17 ASP H . 25922 1 91 . 1 1 17 17 ASP HA H 1 4.564 0.020 . 1 . . . A 17 ASP HA . 25922 1 92 . 1 1 17 17 ASP HB2 H 1 2.688 0.020 . 1 . . . A 17 ASP HB2 . 25922 1 93 . 1 1 17 17 ASP HB3 H 1 3.454 0.020 . 1 . . . A 17 ASP HB3 . 25922 1 94 . 1 1 18 18 LEU H H 1 8.602 0.020 . 1 . . . A 18 LEU H . 25922 1 95 . 1 1 18 18 LEU HA H 1 4.896 0.020 . 1 . . . A 18 LEU HA . 25922 1 96 . 1 1 18 18 LEU HB2 H 1 1.811 0.020 . 2 . . . A 18 LEU HB2 . 25922 1 97 . 1 1 18 18 LEU HB3 H 1 1.811 0.020 . 2 . . . A 18 LEU HB3 . 25922 1 98 . 1 1 18 18 LEU HG H 1 1.934 0.020 . 1 . . . A 18 LEU HG . 25922 1 99 . 1 1 18 18 LEU HD11 H 1 1.035 0.020 . 2 . . . A 18 LEU HD11 . 25922 1 100 . 1 1 18 18 LEU HD12 H 1 1.035 0.020 . 2 . . . A 18 LEU HD12 . 25922 1 101 . 1 1 18 18 LEU HD13 H 1 1.035 0.020 . 2 . . . A 18 LEU HD13 . 25922 1 102 . 1 1 18 18 LEU HD21 H 1 1.035 0.020 . 2 . . . A 18 LEU HD21 . 25922 1 103 . 1 1 18 18 LEU HD22 H 1 1.035 0.020 . 2 . . . A 18 LEU HD22 . 25922 1 104 . 1 1 18 18 LEU HD23 H 1 1.035 0.020 . 2 . . . A 18 LEU HD23 . 25922 1 105 . 1 1 19 19 ASP H H 1 8.392 0.020 . 1 . . . A 19 ASP H . 25922 1 106 . 1 1 19 19 ASP HA H 1 4.621 0.020 . 1 . . . A 19 ASP HA . 25922 1 107 . 1 1 19 19 ASP HB2 H 1 2.834 0.020 . 2 . . . A 19 ASP HB2 . 25922 1 108 . 1 1 19 19 ASP HB3 H 1 2.834 0.020 . 2 . . . A 19 ASP HB3 . 25922 1 109 . 1 1 20 20 ASN H H 1 8.092 0.020 . 1 . . . A 20 ASN H . 25922 1 110 . 1 1 20 20 ASN HA H 1 4.882 0.020 . 1 . . . A 20 ASN HA . 25922 1 111 . 1 1 20 20 ASN HB2 H 1 2.265 0.020 . 1 . . . A 20 ASN HB2 . 25922 1 112 . 1 1 20 20 ASN HB3 H 1 2.502 0.020 . 1 . . . A 20 ASN HB3 . 25922 1 113 . 1 1 20 20 ASN HD21 H 1 6.995 0.020 . 1 . . . A 20 ASN HD21 . 25922 1 114 . 1 1 20 20 ASN HD22 H 1 8.252 0.020 . 1 . . . A 20 ASN HD22 . 25922 1 115 . 1 1 21 21 PHE H H 1 8.408 0.020 . 1 . . . A 21 PHE H . 25922 1 116 . 1 1 21 21 PHE HA H 1 5.431 0.020 . 1 . . . A 21 PHE HA . 25922 1 117 . 1 1 21 21 PHE HB2 H 1 2.711 0.020 . 1 . . . A 21 PHE HB2 . 25922 1 118 . 1 1 21 21 PHE HB3 H 1 3.091 0.020 . 1 . . . A 21 PHE HB3 . 25922 1 119 . 1 1 21 21 PHE HD1 H 1 7.280 0.020 . 3 . . . A 21 PHE HD1 . 25922 1 120 . 1 1 21 21 PHE HD2 H 1 7.280 0.020 . 3 . . . A 21 PHE HD2 . 25922 1 121 . 1 1 21 21 PHE HE1 H 1 7.332 0.020 . 3 . . . A 21 PHE HE1 . 25922 1 122 . 1 1 21 21 PHE HE2 H 1 7.332 0.020 . 3 . . . A 21 PHE HE2 . 25922 1 123 . 1 1 22 22 TYR H H 1 9.268 0.020 . 1 . . . A 22 TYR H . 25922 1 124 . 1 1 22 22 TYR HA H 1 4.843 0.020 . 1 . . . A 22 TYR HA . 25922 1 125 . 1 1 22 22 TYR HB2 H 1 2.706 0.020 . 1 . . . A 22 TYR HB2 . 25922 1 126 . 1 1 22 22 TYR HB3 H 1 2.809 0.020 . 1 . . . A 22 TYR HB3 . 25922 1 127 . 1 1 22 22 TYR HD1 H 1 6.486 0.020 . 3 . . . A 22 TYR HD1 . 25922 1 128 . 1 1 22 22 TYR HD2 H 1 6.486 0.020 . 3 . . . A 22 TYR HD2 . 25922 1 129 . 1 1 22 22 TYR HE1 H 1 6.515 0.020 . 3 . . . A 22 TYR HE1 . 25922 1 130 . 1 1 22 22 TYR HE2 H 1 6.515 0.020 . 3 . . . A 22 TYR HE2 . 25922 1 131 . 1 1 23 23 CYS H H 1 8.790 0.020 . 1 . . . A 23 CYS H . 25922 1 132 . 1 1 23 23 CYS HA H 1 5.071 0.020 . 1 . . . A 23 CYS HA . 25922 1 133 . 1 1 23 23 CYS HB2 H 1 3.095 0.020 . 1 . . . A 23 CYS HB2 . 25922 1 134 . 1 1 23 23 CYS HB3 H 1 3.199 0.020 . 1 . . . A 23 CYS HB3 . 25922 1 135 . 1 1 24 24 PRO HA H 1 4.520 0.020 . 1 . . . A 24 PRO HA . 25922 1 136 . 1 1 24 24 PRO HB2 H 1 2.200 0.020 . 2 . . . A 24 PRO HB2 . 25922 1 137 . 1 1 24 24 PRO HB3 H 1 2.201 0.020 . 2 . . . A 24 PRO HB3 . 25922 1 138 . 1 1 24 24 PRO HG2 H 1 1.790 0.020 . 1 . . . A 24 PRO HG2 . 25922 1 139 . 1 1 24 24 PRO HG3 H 1 1.890 0.020 . 1 . . . A 24 PRO HG3 . 25922 1 140 . 1 1 24 24 PRO HD2 H 1 3.782 0.020 . 1 . . . A 24 PRO HD2 . 25922 1 141 . 1 1 24 24 PRO HD3 H 1 3.403 0.020 . 1 . . . A 24 PRO HD3 . 25922 1 142 . 1 1 25 25 MET H H 1 8.540 0.020 . 1 . . . A 25 MET H . 25922 1 143 . 1 1 25 25 MET HA H 1 4.534 0.020 . 1 . . . A 25 MET HA . 25922 1 144 . 1 1 25 25 MET HB2 H 1 2.015 0.020 . 1 . . . A 25 MET HB2 . 25922 1 145 . 1 1 25 25 MET HB3 H 1 2.129 0.020 . 1 . . . A 25 MET HB3 . 25922 1 146 . 1 1 25 25 MET HG2 H 1 2.564 0.020 . 1 . . . A 25 MET HG2 . 25922 1 147 . 1 1 25 25 MET HG3 H 1 2.688 0.020 . 1 . . . A 25 MET HG3 . 25922 1 148 . 1 1 26 26 GLU H H 1 7.298 0.020 . 1 . . . A 26 GLU H . 25922 1 149 . 1 1 26 26 GLU HA H 1 4.552 0.020 . 1 . . . A 26 GLU HA . 25922 1 150 . 1 1 26 26 GLU HB2 H 1 1.575 0.020 . 2 . . . A 26 GLU HB2 . 25922 1 151 . 1 1 26 26 GLU HB3 H 1 1.575 0.020 . 2 . . . A 26 GLU HB3 . 25922 1 152 . 1 1 26 26 GLU HG2 H 1 2.160 0.020 . 1 . . . A 26 GLU HG2 . 25922 1 153 . 1 1 26 26 GLU HG3 H 1 2.270 0.020 . 1 . . . A 26 GLU HG3 . 25922 1 154 . 1 1 27 27 PHE H H 1 8.495 0.020 . 1 . . . A 27 PHE H . 25922 1 155 . 1 1 27 27 PHE HA H 1 4.385 0.020 . 1 . . . A 27 PHE HA . 25922 1 156 . 1 1 27 27 PHE HB2 H 1 3.071 0.020 . 1 . . . A 27 PHE HB2 . 25922 1 157 . 1 1 27 27 PHE HB3 H 1 3.217 0.020 . 1 . . . A 27 PHE HB3 . 25922 1 158 . 1 1 27 27 PHE HD1 H 1 7.310 0.020 . 3 . . . A 27 PHE HD1 . 25922 1 159 . 1 1 27 27 PHE HD2 H 1 7.310 0.020 . 3 . . . A 27 PHE HD2 . 25922 1 160 . 1 1 27 27 PHE HE1 H 1 7.390 0.020 . 3 . . . A 27 PHE HE1 . 25922 1 161 . 1 1 27 27 PHE HE2 H 1 7.390 0.020 . 3 . . . A 27 PHE HE2 . 25922 1 162 . 1 1 27 27 PHE HZ H 1 6.940 0.020 . 1 . . . A 27 PHE HZ . 25922 1 163 . 1 1 28 28 ILE H H 1 8.183 0.020 . 1 . . . A 28 ILE H . 25922 1 164 . 1 1 28 28 ILE HA H 1 4.192 0.020 . 1 . . . A 28 ILE HA . 25922 1 165 . 1 1 28 28 ILE HB H 1 1.893 0.020 . 1 . . . A 28 ILE HB . 25922 1 166 . 1 1 28 28 ILE HG12 H 1 1.230 0.020 . 2 . . . A 28 ILE HG12 . 25922 1 167 . 1 1 28 28 ILE HG13 H 1 1.230 0.020 . 2 . . . A 28 ILE HG13 . 25922 1 168 . 1 1 28 28 ILE HG21 H 1 0.808 0.020 . 1 . . . A 28 ILE HG21 . 25922 1 169 . 1 1 28 28 ILE HG22 H 1 0.808 0.020 . 1 . . . A 28 ILE HG22 . 25922 1 170 . 1 1 28 28 ILE HG23 H 1 0.808 0.020 . 1 . . . A 28 ILE HG23 . 25922 1 171 . 1 1 28 28 ILE HD11 H 1 0.677 0.020 . 1 . . . A 28 ILE HD11 . 25922 1 172 . 1 1 28 28 ILE HD12 H 1 0.677 0.020 . 1 . . . A 28 ILE HD12 . 25922 1 173 . 1 1 28 28 ILE HD13 H 1 0.677 0.020 . 1 . . . A 28 ILE HD13 . 25922 1 174 . 1 1 29 29 PRO HA H 1 4.455 0.020 . 1 . . . A 29 PRO HA . 25922 1 175 . 1 1 29 29 PRO HB2 H 1 2.200 0.020 . 2 . . . A 29 PRO HB2 . 25922 1 176 . 1 1 29 29 PRO HB3 H 1 2.200 0.020 . 2 . . . A 29 PRO HB3 . 25922 1 177 . 1 1 29 29 PRO HG2 H 1 1.770 0.020 . 1 . . . A 29 PRO HG2 . 25922 1 178 . 1 1 29 29 PRO HG3 H 1 2.300 0.020 . 1 . . . A 29 PRO HG3 . 25922 1 179 . 1 1 29 29 PRO HD2 H 1 3.654 0.020 . 2 . . . A 29 PRO HD2 . 25922 1 180 . 1 1 29 29 PRO HD3 H 1 3.654 0.020 . 2 . . . A 29 PRO HD3 . 25922 1 181 . 1 1 30 30 HIS H H 1 7.246 0.020 . 1 . . . A 30 HIS H . 25922 1 182 . 1 1 30 30 HIS HA H 1 5.146 0.020 . 1 . . . A 30 HIS HA . 25922 1 183 . 1 1 30 30 HIS HB2 H 1 2.500 0.020 . 1 . . . A 30 HIS HB2 . 25922 1 184 . 1 1 30 30 HIS HB3 H 1 2.835 0.020 . 1 . . . A 30 HIS HB3 . 25922 1 185 . 1 1 30 30 HIS HD2 H 1 7.167 0.020 . 1 . . . A 30 HIS HD2 . 25922 1 186 . 1 1 30 30 HIS HE1 H 1 8.509 0.020 . 1 . . . A 30 HIS HE1 . 25922 1 187 . 1 1 31 31 CYS H H 1 8.200 0.020 . 1 . . . A 31 CYS H . 25922 1 188 . 1 1 31 31 CYS HA H 1 4.510 0.020 . 1 . . . A 31 CYS HA . 25922 1 189 . 1 1 31 31 CYS HB2 H 1 2.680 0.020 . 1 . . . A 31 CYS HB2 . 25922 1 190 . 1 1 31 31 CYS HB3 H 1 3.080 0.020 . 1 . . . A 31 CYS HB3 . 25922 1 191 . 1 1 32 32 LYS H H 1 9.034 0.020 . 1 . . . A 32 LYS H . 25922 1 192 . 1 1 32 32 LYS HA H 1 4.869 0.020 . 1 . . . A 32 LYS HA . 25922 1 193 . 1 1 32 32 LYS HB2 H 1 1.380 0.020 . 1 . . . A 32 LYS HB2 . 25922 1 194 . 1 1 32 32 LYS HB3 H 1 1.570 0.020 . 1 . . . A 32 LYS HB3 . 25922 1 195 . 1 1 32 32 LYS HG2 H 1 1.504 0.020 . 1 . . . A 32 LYS HG2 . 25922 1 196 . 1 1 32 32 LYS HG3 H 1 1.674 0.020 . 1 . . . A 32 LYS HG3 . 25922 1 197 . 1 1 33 33 LYS H H 1 8.777 0.020 . 1 . . . A 33 LYS H . 25922 1 198 . 1 1 33 33 LYS HA H 1 4.316 0.020 . 1 . . . A 33 LYS HA . 25922 1 199 . 1 1 33 33 LYS HB2 H 1 1.708 0.020 . 2 . . . A 33 LYS HB2 . 25922 1 200 . 1 1 33 33 LYS HB3 H 1 1.708 0.020 . 2 . . . A 33 LYS HB3 . 25922 1 201 . 1 1 33 33 LYS HG2 H 1 1.083 0.020 . 2 . . . A 33 LYS HG2 . 25922 1 202 . 1 1 33 33 LYS HG3 H 1 1.083 0.020 . 2 . . . A 33 LYS HG3 . 25922 1 203 . 1 1 33 33 LYS HE2 H 1 2.940 0.020 . 2 . . . A 33 LYS HE2 . 25922 1 204 . 1 1 33 33 LYS HE3 H 1 2.940 0.020 . 2 . . . A 33 LYS HE3 . 25922 1 205 . 1 1 34 34 TYR H H 1 8.077 0.020 . 1 . . . A 34 TYR H . 25922 1 206 . 1 1 34 34 TYR HA H 1 4.529 0.020 . 1 . . . A 34 TYR HA . 25922 1 207 . 1 1 34 34 TYR HB2 H 1 2.733 0.020 . 1 . . . A 34 TYR HB2 . 25922 1 208 . 1 1 34 34 TYR HB3 H 1 2.896 0.020 . 1 . . . A 34 TYR HB3 . 25922 1 209 . 1 1 34 34 TYR HD1 H 1 6.785 0.020 . 3 . . . A 34 TYR HD1 . 25922 1 210 . 1 1 34 34 TYR HD2 H 1 6.785 0.020 . 3 . . . A 34 TYR HD2 . 25922 1 211 . 1 1 34 34 TYR HE1 H 1 6.550 0.020 . 3 . . . A 34 TYR HE1 . 25922 1 212 . 1 1 34 34 TYR HE2 H 1 6.550 0.020 . 3 . . . A 34 TYR HE2 . 25922 1 213 . 1 1 35 35 LYS H H 1 8.156 0.020 . 1 . . . A 35 LYS H . 25922 1 214 . 1 1 35 35 LYS HA H 1 4.603 0.020 . 1 . . . A 35 LYS HA . 25922 1 215 . 1 1 35 35 LYS HB2 H 1 1.620 0.020 . 1 . . . A 35 LYS HB2 . 25922 1 216 . 1 1 35 35 LYS HB3 H 1 1.730 0.020 . 1 . . . A 35 LYS HB3 . 25922 1 217 . 1 1 35 35 LYS HG2 H 1 1.340 0.020 . 2 . . . A 35 LYS HG2 . 25922 1 218 . 1 1 35 35 LYS HG3 H 1 1.380 0.020 . 2 . . . A 35 LYS HG3 . 25922 1 219 . 1 1 35 35 LYS HE2 H 1 2.989 0.020 . 2 . . . A 35 LYS HE2 . 25922 1 220 . 1 1 35 35 LYS HE3 H 1 2.989 0.020 . 2 . . . A 35 LYS HE3 . 25922 1 221 . 1 1 36 36 PRO HA H 1 4.314 0.020 . 1 . . . A 36 PRO HA . 25922 1 222 . 1 1 36 36 PRO HB2 H 1 2.220 0.020 . 2 . . . A 36 PRO HB2 . 25922 1 223 . 1 1 36 36 PRO HB3 H 1 2.220 0.020 . 2 . . . A 36 PRO HB3 . 25922 1 224 . 1 1 36 36 PRO HG2 H 1 1.930 0.020 . 2 . . . A 36 PRO HG2 . 25922 1 225 . 1 1 36 36 PRO HG3 H 1 1.930 0.020 . 2 . . . A 36 PRO HG3 . 25922 1 226 . 1 1 36 36 PRO HD2 H 1 3.589 0.020 . 2 . . . A 36 PRO HD2 . 25922 1 227 . 1 1 36 36 PRO HD3 H 1 3.589 0.020 . 2 . . . A 36 PRO HD3 . 25922 1 228 . 1 1 37 37 TYR H H 1 8.287 0.020 . 1 . . . A 37 TYR H . 25922 1 229 . 1 1 37 37 TYR HA H 1 4.501 0.020 . 1 . . . A 37 TYR HA . 25922 1 230 . 1 1 37 37 TYR HB2 H 1 2.886 0.020 . 1 . . . A 37 TYR HB2 . 25922 1 231 . 1 1 37 37 TYR HB3 H 1 3.050 0.020 . 1 . . . A 37 TYR HB3 . 25922 1 232 . 1 1 37 37 TYR HD1 H 1 7.081 0.020 . 3 . . . A 37 TYR HD1 . 25922 1 233 . 1 1 37 37 TYR HD2 H 1 7.081 0.020 . 3 . . . A 37 TYR HD2 . 25922 1 234 . 1 1 37 37 TYR HE1 H 1 6.800 0.020 . 3 . . . A 37 TYR HE1 . 25922 1 235 . 1 1 37 37 TYR HE2 H 1 6.800 0.020 . 3 . . . A 37 TYR HE2 . 25922 1 236 . 1 1 38 38 VAL H H 1 7.789 0.020 . 1 . . . A 38 VAL H . 25922 1 237 . 1 1 38 38 VAL HA H 1 4.298 0.020 . 1 . . . A 38 VAL HA . 25922 1 238 . 1 1 38 38 VAL HB H 1 1.915 0.020 . 1 . . . A 38 VAL HB . 25922 1 239 . 1 1 38 38 VAL HG11 H 1 0.839 0.020 . 2 . . . A 38 VAL HG11 . 25922 1 240 . 1 1 38 38 VAL HG12 H 1 0.839 0.020 . 2 . . . A 38 VAL HG12 . 25922 1 241 . 1 1 38 38 VAL HG13 H 1 0.839 0.020 . 2 . . . A 38 VAL HG13 . 25922 1 242 . 1 1 38 38 VAL HG21 H 1 0.839 0.020 . 2 . . . A 38 VAL HG21 . 25922 1 243 . 1 1 38 38 VAL HG22 H 1 0.839 0.020 . 2 . . . A 38 VAL HG22 . 25922 1 244 . 1 1 38 38 VAL HG23 H 1 0.839 0.020 . 2 . . . A 38 VAL HG23 . 25922 1 245 . 1 1 39 39 PRO HA H 1 4.310 0.020 . 1 . . . A 39 PRO HA . 25922 1 246 . 1 1 40 40 VAL H H 1 8.174 0.020 . 1 . . . A 40 VAL H . 25922 1 247 . 1 1 40 40 VAL HA H 1 4.151 0.020 . 1 . . . A 40 VAL HA . 25922 1 248 . 1 1 40 40 VAL HB H 1 2.085 0.020 . 1 . . . A 40 VAL HB . 25922 1 249 . 1 1 40 40 VAL HG11 H 1 0.970 0.020 . 2 . . . A 40 VAL HG11 . 25922 1 250 . 1 1 40 40 VAL HG12 H 1 0.970 0.020 . 2 . . . A 40 VAL HG12 . 25922 1 251 . 1 1 40 40 VAL HG13 H 1 0.970 0.020 . 2 . . . A 40 VAL HG13 . 25922 1 252 . 1 1 40 40 VAL HG21 H 1 0.970 0.020 . 2 . . . A 40 VAL HG21 . 25922 1 253 . 1 1 40 40 VAL HG22 H 1 0.970 0.020 . 2 . . . A 40 VAL HG22 . 25922 1 254 . 1 1 40 40 VAL HG23 H 1 0.970 0.020 . 2 . . . A 40 VAL HG23 . 25922 1 255 . 1 1 41 41 THR H H 1 8.286 0.020 . 1 . . . A 41 THR H . 25922 1 256 . 1 1 41 41 THR HA H 1 4.469 0.020 . 1 . . . A 41 THR HA . 25922 1 257 . 1 1 41 41 THR HB H 1 4.250 0.020 . 1 . . . A 41 THR HB . 25922 1 258 . 1 1 41 41 THR HG21 H 1 1.201 0.020 . 1 . . . A 41 THR HG21 . 25922 1 259 . 1 1 41 41 THR HG22 H 1 1.201 0.020 . 1 . . . A 41 THR HG22 . 25922 1 260 . 1 1 41 41 THR HG23 H 1 1.201 0.020 . 1 . . . A 41 THR HG23 . 25922 1 261 . 1 1 42 42 THR H H 1 8.026 0.020 . 1 . . . A 42 THR H . 25922 1 262 . 1 1 42 42 THR HA H 1 4.312 0.020 . 1 . . . A 42 THR HA . 25922 1 stop_ save_