data_19990 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19990 _Entry.Title ; ShK toxin at pH 5.4 and 7.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-27 _Entry.Accession_date 2014-05-27 _Entry.Last_release_date 2014-05-27 _Entry.Original_release_date 2014-05-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shifts of the sea anemone potassium toxin ShK, potassium channel blocker' _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 Inbal Sher . . . . 19990 2 'Shih Chieh' Chang . . . . 19990 3 Ying Li . . . . 19990 4 Sandeep Chhabra . . . . 19990 5 Arthur Palmer . G. III . 19990 6 Ray Norton . S. . . 19990 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19990 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 190 19990 '15N chemical shifts' 59 19990 '1H chemical shifts' 60 19990 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 . . 2018-02-28 . original BMRB . 19990 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19990 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25236806 _Citation.Full_citation . _Citation.Title ; Conformational flexibility in the binding surface of the potassium channel blocker ShK ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 15 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 2402 _Citation.Page_last 2410 _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 Inbal Sher . . . . 19990 1 2 'Shih Chieh' Chang . . . . 19990 1 3 Ying Li . . . . 19990 1 4 Sandeep Chhabra . . . . 19990 1 5 Arthur Palmer . G. III . 19990 1 6 Ray Norton . S. . . 19990 1 7 Jordan Chill . H. . . 19990 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 19990 1 'protein dynamics' 19990 1 'relaxation dispersion' 19990 1 toxin 19990 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19990 _Assembly.ID 1 _Assembly.Name ShK _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 ShK 1 $ShK A . yes native no no . . . 19990 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ShK _Entity.Sf_category entity _Entity.Sf_framecode ShK _Entity.Entry_ID 19990 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ShK _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 ; RSCIDTIPKSRCTAFQCKHS MKYRLSFCRKTCGTC ; _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 35 _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 . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID toxin 19990 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 1 ARG . 19990 1 2 2 SER . 19990 1 3 3 CYS . 19990 1 4 4 ILE . 19990 1 5 5 ASP . 19990 1 6 6 THR . 19990 1 7 7 ILE . 19990 1 8 8 PRO . 19990 1 9 9 LYS . 19990 1 10 10 SER . 19990 1 11 11 ARG . 19990 1 12 12 CYS . 19990 1 13 13 THR . 19990 1 14 14 ALA . 19990 1 15 15 PHE . 19990 1 16 16 GLN . 19990 1 17 17 CYS . 19990 1 18 18 LYS . 19990 1 19 19 HIS . 19990 1 20 20 SER . 19990 1 21 21 MET . 19990 1 22 22 LYS . 19990 1 23 23 TYR . 19990 1 24 24 ARG . 19990 1 25 25 LEU . 19990 1 26 26 SER . 19990 1 27 27 PHE . 19990 1 28 28 CYS . 19990 1 29 29 ARG . 19990 1 30 30 LYS . 19990 1 31 31 THR . 19990 1 32 32 CYS . 19990 1 33 33 GLY . 19990 1 34 34 THR . 19990 1 35 35 CYS . 19990 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 . ARG 1 1 19990 1 . SER 2 2 19990 1 . CYS 3 3 19990 1 . ILE 4 4 19990 1 . ASP 5 5 19990 1 . THR 6 6 19990 1 . ILE 7 7 19990 1 . PRO 8 8 19990 1 . LYS 9 9 19990 1 . SER 10 10 19990 1 . ARG 11 11 19990 1 . CYS 12 12 19990 1 . THR 13 13 19990 1 . ALA 14 14 19990 1 . PHE 15 15 19990 1 . GLN 16 16 19990 1 . CYS 17 17 19990 1 . LYS 18 18 19990 1 . HIS 19 19 19990 1 . SER 20 20 19990 1 . MET 21 21 19990 1 . LYS 22 22 19990 1 . TYR 23 23 19990 1 . ARG 24 24 19990 1 . LEU 25 25 19990 1 . SER 26 26 19990 1 . PHE 27 27 19990 1 . CYS 28 28 19990 1 . ARG 29 29 19990 1 . LYS 30 30 19990 1 . THR 31 31 19990 1 . CYS 32 32 19990 1 . GLY 33 33 19990 1 . THR 34 34 19990 1 . CYS 35 35 19990 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 19990 _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 $ShK . 6123 organism . 'Stichodactyla heliantus' 'sea anemone' . . Eukaryota Metazoa Stichodactyla heliantus . . . . . . . . . . . . 'sea anemone' 19990 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 19990 _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 $ShK . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET-32a . . . 19990 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19990 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'ShK at pH 5.4' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 ShK '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $ShK . . 0.4 . . mM 0.05 . . . 19990 1 2 D2O [U-2H] . . . . . . 7 . . % 0.5 . . . 19990 1 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 1 . . . 19990 1 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM 1 . . . 19990 1 5 H2O 'natural abundance' . . . . . . 93 . . % 0.5 . . . 19990 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19990 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'ShK at pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 ShK '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $ShK . . 0.4 . . mM 0.05 . . . 19990 2 2 D2O [U-2H] . . . . . . 7 . . % 0.5 . . . 19990 2 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 1 . . . 19990 2 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM 1 . . . 19990 2 5 H2O 'natural abundance' . . . . . . 93 . . % 0.5 . . . 19990 2 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 19990 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 1 mM 19990 1 pH 5.4 0.1 pH 19990 1 pressure 1 . atm 19990 1 temperature 293 1 K 19990 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19990 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 35 1 mM 19990 2 pH 7.0 0.1 pH 19990 2 pressure 1 . atm 19990 2 temperature 293 1 K 19990 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19990 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19990 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19990 1 'data analysis' 19990 1 processing 19990 1 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 19990 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19990 _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 DRX . 700 . . . 19990 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 19990 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19990 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19990 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19990 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19990 1 5 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19990 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19990 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 19990 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 19990 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 19990 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 19990 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 19990 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 '3D HNCO' . . . 19990 1 2 '3D HNCA' . . . 19990 1 3 '3D HNCACB' . . . 19990 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 19990 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 2 2 SER H H 1 8.93 0.01 . . . . . . . 2 SER H . 19990 1 2 . 1 1 2 2 SER C C 13 173.3 0.1 . . . . . . . 2 SER C . 19990 1 3 . 1 1 2 2 SER CA C 13 58.4 0.1 . . . . . . . 2 SER CA . 19990 1 4 . 1 1 2 2 SER CB C 13 63.9 0.1 . . . . . . . 2 SER CB . 19990 1 5 . 1 1 3 3 CYS H H 1 9.03 0.01 . . . . . . . 3 CYS H . 19990 1 6 . 1 1 3 3 CYS C C 13 172.1 0.1 . . . . . . . 3 CYS C . 19990 1 7 . 1 1 3 3 CYS CA C 13 55.2 0.1 . . . . . . . 3 CYS CA . 19990 1 8 . 1 1 3 3 CYS CB C 13 38.0 0.1 . . . . . . . 3 CYS CB . 19990 1 9 . 1 1 3 3 CYS N N 15 124.8 0.1 . . . . . . . 3 CYS N . 19990 1 10 . 1 1 4 4 ILE H H 1 7.78 0.01 . . . . . . . 4 ILE H . 19990 1 11 . 1 1 4 4 ILE C C 13 175.5 0.1 . . . . . . . 4 ILE C . 19990 1 12 . 1 1 4 4 ILE CA C 13 59.8 0.1 . . . . . . . 4 ILE CA . 19990 1 13 . 1 1 4 4 ILE CB C 13 42.3 0.1 . . . . . . . 4 ILE CB . 19990 1 14 . 1 1 4 4 ILE N N 15 120.2 0.1 . . . . . . . 4 ILE N . 19990 1 15 . 1 1 5 5 ASP H H 1 8.64 0.01 . . . . . . . 5 ASP H . 19990 1 16 . 1 1 5 5 ASP C C 13 177.3 0.1 . . . . . . . 5 ASP C . 19990 1 17 . 1 1 5 5 ASP CA C 13 54.5 0.1 . . . . . . . 5 ASP CA . 19990 1 18 . 1 1 5 5 ASP CB C 13 41.7 0.1 . . . . . . . 5 ASP CB . 19990 1 19 . 1 1 5 5 ASP N N 15 123.2 0.1 . . . . . . . 5 ASP N . 19990 1 20 . 1 1 6 6 THR H H 1 9.50 0.01 . . . . . . . 6 THR H . 19990 1 21 . 1 1 6 6 THR C C 13 174.2 0.1 . . . . . . . 6 THR C . 19990 1 22 . 1 1 6 6 THR CA C 13 62.1 0.1 . . . . . . . 6 THR CA . 19990 1 23 . 1 1 6 6 THR CB C 13 68.6 0.1 . . . . . . . 6 THR CB . 19990 1 24 . 1 1 6 6 THR N N 15 112.5 0.1 . . . . . . . 6 THR N . 19990 1 25 . 1 1 7 7 ILE H H 1 7.25 0.01 . . . . . . . 7 ILE H . 19990 1 26 . 1 1 7 7 ILE N N 15 116.0 0.1 . . . . . . . 7 ILE N . 19990 1 27 . 1 1 8 8 PRO C C 13 177.4 0.1 . . . . . . . 8 PRO C . 19990 1 28 . 1 1 8 8 PRO CA C 13 63.5 0.1 . . . . . . . 8 PRO CA . 19990 1 29 . 1 1 8 8 PRO CB C 13 31.8 0.1 . . . . . . . 8 PRO CB . 19990 1 30 . 1 1 9 9 LYS H H 1 8.36 0.01 . . . . . . . 9 LYS H . 19990 1 31 . 1 1 9 9 LYS C C 13 179.3 0.1 . . . . . . . 9 LYS C . 19990 1 32 . 1 1 9 9 LYS CA C 13 59.8 0.1 . . . . . . . 9 LYS CA . 19990 1 33 . 1 1 9 9 LYS CB C 13 31.8 0.1 . . . . . . . 9 LYS CB . 19990 1 34 . 1 1 9 9 LYS N N 15 123.9 0.1 . . . . . . . 9 LYS N . 19990 1 35 . 1 1 10 10 SER H H 1 8.46 0.01 . . . . . . . 10 SER H . 19990 1 36 . 1 1 10 10 SER C C 13 176.1 0.1 . . . . . . . 10 SER C . 19990 1 37 . 1 1 10 10 SER CA C 13 60.3 0.1 . . . . . . . 10 SER CA . 19990 1 38 . 1 1 10 10 SER CB C 13 62.2 0.1 . . . . . . . 10 SER CB . 19990 1 39 . 1 1 10 10 SER N N 15 113.7 0.1 . . . . . . . 10 SER N . 19990 1 40 . 1 1 11 11 ARG H H 1 8.14 0.01 . . . . . . . 11 ARG H . 19990 1 41 . 1 1 11 11 ARG C C 13 177.9 0.1 . . . . . . . 11 ARG C . 19990 1 42 . 1 1 11 11 ARG CA C 13 56.3 0.1 . . . . . . . 11 ARG CA . 19990 1 43 . 1 1 11 11 ARG CB C 13 30.7 0.1 . . . . . . . 11 ARG CB . 19990 1 44 . 1 1 11 11 ARG N N 15 118.7 0.1 . . . . . . . 11 ARG N . 19990 1 45 . 1 1 12 12 CYS H H 1 7.99 0.01 . . . . . . . 12 CYS H . 19990 1 46 . 1 1 12 12 CYS C C 13 174.3 0.1 . . . . . . . 12 CYS C . 19990 1 47 . 1 1 12 12 CYS CA C 13 52.8 0.1 . . . . . . . 12 CYS CA . 19990 1 48 . 1 1 12 12 CYS CB C 13 38.1 0.1 . . . . . . . 12 CYS CB . 19990 1 49 . 1 1 12 12 CYS N N 15 122.4 0.1 . . . . . . . 12 CYS N . 19990 1 50 . 1 1 13 13 THR H H 1 7.25 0.01 . . . . . . . 13 THR H . 19990 1 51 . 1 1 13 13 THR C C 13 174.3 0.1 . . . . . . . 13 THR C . 19990 1 52 . 1 1 13 13 THR CA C 13 59.8 0.1 . . . . . . . 13 THR CA . 19990 1 53 . 1 1 13 13 THR CB C 13 71.0 0.1 . . . . . . . 13 THR CB . 19990 1 54 . 1 1 13 13 THR N N 15 110.2 0.1 . . . . . . . 13 THR N . 19990 1 55 . 1 1 14 14 ALA H H 1 8.88 0.01 . . . . . . . 14 ALA H . 19990 1 56 . 1 1 14 14 ALA C C 13 180.6 0.1 . . . . . . . 14 ALA C . 19990 1 57 . 1 1 14 14 ALA CA C 13 55.5 0.1 . . . . . . . 14 ALA CA . 19990 1 58 . 1 1 14 14 ALA CB C 13 17.4 0.1 . . . . . . . 14 ALA CB . 19990 1 59 . 1 1 14 14 ALA N N 15 123.8 0.1 . . . . . . . 14 ALA N . 19990 1 60 . 1 1 15 15 PHE H H 1 8.55 0.01 . . . . . . . 15 PHE H . 19990 1 61 . 1 1 15 15 PHE C C 13 178.6 0.1 . . . . . . . 15 PHE C . 19990 1 62 . 1 1 15 15 PHE CA C 13 61.8 0.1 . . . . . . . 15 PHE CA . 19990 1 63 . 1 1 15 15 PHE CB C 13 39.3 0.1 . . . . . . . 15 PHE CB . 19990 1 64 . 1 1 15 15 PHE N N 15 116.8 0.1 . . . . . . . 15 PHE N . 19990 1 65 . 1 1 16 16 GLN H H 1 7.84 0.01 . . . . . . . 16 GLN H . 19990 1 66 . 1 1 16 16 GLN C C 13 178.8 0.1 . . . . . . . 16 GLN C . 19990 1 67 . 1 1 16 16 GLN CA C 13 58.3 0.1 . . . . . . . 16 GLN CA . 19990 1 68 . 1 1 16 16 GLN CB C 13 27.7 0.1 . . . . . . . 16 GLN CB . 19990 1 69 . 1 1 16 16 GLN N N 15 119.2 0.1 . . . . . . . 16 GLN N . 19990 1 70 . 1 1 17 17 CYS H H 1 8.53 0.01 . . . . . . . 17 CYS H . 19990 1 71 . 1 1 17 17 CYS C C 13 175.9 0.1 . . . . . . . 17 CYS C . 19990 1 72 . 1 1 17 17 CYS CA C 13 56.6 0.1 . . . . . . . 17 CYS CA . 19990 1 73 . 1 1 17 17 CYS CB C 13 36.6 0.1 . . . . . . . 17 CYS CB . 19990 1 74 . 1 1 17 17 CYS N N 15 114.5 0.1 . . . . . . . 17 CYS N . 19990 1 75 . 1 1 18 18 LYS H H 1 7.56 0.01 . . . . . . . 18 LYS H . 19990 1 76 . 1 1 18 18 LYS C C 13 177.9 0.1 . . . . . . . 18 LYS C . 19990 1 77 . 1 1 18 18 LYS CA C 13 57.5 0.1 . . . . . . . 18 LYS CA . 19990 1 78 . 1 1 18 18 LYS CB C 13 32.4 0.1 . . . . . . . 18 LYS CB . 19990 1 79 . 1 1 18 18 LYS N N 15 115.4 0.1 . . . . . . . 18 LYS N . 19990 1 80 . 1 1 19 19 HIS H H 1 7.80 0.01 . . . . . . . 19 HIS H . 19990 1 81 . 1 1 19 19 HIS C C 13 174.6 0.1 . . . . . . . 19 HIS C . 19990 1 82 . 1 1 19 19 HIS CA C 13 57.4 0.1 . . . . . . . 19 HIS CA . 19990 1 83 . 1 1 19 19 HIS CB C 13 29.8 0.1 . . . . . . . 19 HIS CB . 19990 1 84 . 1 1 19 19 HIS N N 15 112.9 0.1 . . . . . . . 19 HIS N . 19990 1 85 . 1 1 20 20 SER H H 1 8.38 0.01 . . . . . . . 20 SER H . 19990 1 86 . 1 1 20 20 SER C C 13 174.8 0.1 . . . . . . . 20 SER C . 19990 1 87 . 1 1 20 20 SER CA C 13 55.9 0.1 . . . . . . . 20 SER CA . 19990 1 88 . 1 1 20 20 SER CB C 13 63.1 0.1 . . . . . . . 20 SER CB . 19990 1 89 . 1 1 20 20 SER N N 15 114.7 0.1 . . . . . . . 20 SER N . 19990 1 90 . 1 1 21 21 MET H H 1 9.15 0.01 . . . . . . . 21 MET H . 19990 1 91 . 1 1 21 21 MET C C 13 177.8 0.1 . . . . . . . 21 MET C . 19990 1 92 . 1 1 21 21 MET CA C 13 58.5 0.1 . . . . . . . 21 MET CA . 19990 1 93 . 1 1 21 21 MET CB C 13 31.6 0.1 . . . . . . . 21 MET CB . 19990 1 94 . 1 1 21 21 MET N N 15 130.4 0.1 . . . . . . . 21 MET N . 19990 1 95 . 1 1 22 22 LYS H H 1 8.33 0.01 . . . . . . . 22 LYS H . 19990 1 96 . 1 1 22 22 LYS C C 13 179.5 0.1 . . . . . . . 22 LYS C . 19990 1 97 . 1 1 22 22 LYS CA C 13 58.7 0.1 . . . . . . . 22 LYS CA . 19990 1 98 . 1 1 22 22 LYS CB C 13 31.4 0.1 . . . . . . . 22 LYS CB . 19990 1 99 . 1 1 22 22 LYS N N 15 118.8 0.1 . . . . . . . 22 LYS N . 19990 1 100 . 1 1 23 23 TYR H H 1 8.04 0.01 . . . . . . . 23 TYR H . 19990 1 101 . 1 1 23 23 TYR C C 13 176.7 0.1 . . . . . . . 23 TYR C . 19990 1 102 . 1 1 23 23 TYR CA C 13 62.6 0.1 . . . . . . . 23 TYR CA . 19990 1 103 . 1 1 23 23 TYR CB C 13 37.5 0.1 . . . . . . . 23 TYR CB . 19990 1 104 . 1 1 23 23 TYR N N 15 120.2 0.1 . . . . . . . 23 TYR N . 19990 1 105 . 1 1 24 24 ARG H H 1 8.10 0.01 . . . . . . . 24 ARG H . 19990 1 106 . 1 1 24 24 ARG C C 13 177.0 0.1 . . . . . . . 24 ARG C . 19990 1 107 . 1 1 24 24 ARG CA C 13 60.1 0.1 . . . . . . . 24 ARG CA . 19990 1 108 . 1 1 24 24 ARG CB C 13 30.5 0.1 . . . . . . . 24 ARG CB . 19990 1 109 . 1 1 24 24 ARG N N 15 117.2 0.1 . . . . . . . 24 ARG N . 19990 1 110 . 1 1 25 25 LEU H H 1 8.28 0.01 . . . . . . . 25 LEU H . 19990 1 111 . 1 1 25 25 LEU C C 13 178.3 0.1 . . . . . . . 25 LEU C . 19990 1 112 . 1 1 25 25 LEU CA C 13 55.2 0.1 . . . . . . . 25 LEU CA . 19990 1 113 . 1 1 25 25 LEU CB C 13 42.1 0.1 . . . . . . . 25 LEU CB . 19990 1 114 . 1 1 25 25 LEU N N 15 111.0 0.1 . . . . . . . 25 LEU N . 19990 1 115 . 1 1 26 26 SER H H 1 7.53 0.01 . . . . . . . 26 SER H . 19990 1 116 . 1 1 26 26 SER C C 13 175.4 0.1 . . . . . . . 26 SER C . 19990 1 117 . 1 1 26 26 SER CA C 13 59.9 0.1 . . . . . . . 26 SER CA . 19990 1 118 . 1 1 26 26 SER CB C 13 64.2 0.1 . . . . . . . 26 SER CB . 19990 1 119 . 1 1 26 26 SER N N 15 112.3 0.1 . . . . . . . 26 SER N . 19990 1 120 . 1 1 27 27 PHE H H 1 7.52 0.01 . . . . . . . 27 PHE H . 19990 1 121 . 1 1 27 27 PHE C C 13 177.2 0.1 . . . . . . . 27 PHE C . 19990 1 122 . 1 1 27 27 PHE CA C 13 56.8 0.1 . . . . . . . 27 PHE CA . 19990 1 123 . 1 1 27 27 PHE CB C 13 39.9 0.1 . . . . . . . 27 PHE CB . 19990 1 124 . 1 1 27 27 PHE N N 15 118.9 0.1 . . . . . . . 27 PHE N . 19990 1 125 . 1 1 28 28 CYS H H 1 8.72 0.01 . . . . . . . 28 CYS H . 19990 1 126 . 1 1 28 28 CYS C C 13 176.3 0.1 . . . . . . . 28 CYS C . 19990 1 127 . 1 1 28 28 CYS CA C 13 53.9 0.1 . . . . . . . 28 CYS CA . 19990 1 128 . 1 1 28 28 CYS CB C 13 43.3 0.1 . . . . . . . 28 CYS CB . 19990 1 129 . 1 1 28 28 CYS N N 15 116.8 0.1 . . . . . . . 28 CYS N . 19990 1 130 . 1 1 29 29 ARG H H 1 8.45 0.01 . . . . . . . 29 ARG H . 19990 1 131 . 1 1 29 29 ARG C C 13 177.9 0.1 . . . . . . . 29 ARG C . 19990 1 132 . 1 1 29 29 ARG CA C 13 59.8 0.1 . . . . . . . 29 ARG CA . 19990 1 133 . 1 1 29 29 ARG CB C 13 30.5 0.1 . . . . . . . 29 ARG CB . 19990 1 134 . 1 1 29 29 ARG N N 15 118.7 0.1 . . . . . . . 29 ARG N . 19990 1 135 . 1 1 30 30 LYS H H 1 7.21 0.01 . . . . . . . 30 LYS H . 19990 1 136 . 1 1 30 30 LYS C C 13 181.3 0.1 . . . . . . . 30 LYS C . 19990 1 137 . 1 1 30 30 LYS CA C 13 59.5 0.1 . . . . . . . 30 LYS CA . 19990 1 138 . 1 1 30 30 LYS CB C 13 31.8 0.1 . . . . . . . 30 LYS CB . 19990 1 139 . 1 1 30 30 LYS N N 15 116.1 0.1 . . . . . . . 30 LYS N . 19990 1 140 . 1 1 31 31 THR H H 1 10.87 0.01 . . . . . . . 31 THR H . 19990 1 141 . 1 1 31 31 THR C C 13 177.1 0.1 . . . . . . . 31 THR C . 19990 1 142 . 1 1 31 31 THR CA C 13 69.0 0.1 . . . . . . . 31 THR CA . 19990 1 143 . 1 1 31 31 THR CB C 13 67.5 0.1 . . . . . . . 31 THR CB . 19990 1 144 . 1 1 31 31 THR N N 15 124.2 0.1 . . . . . . . 31 THR N . 19990 1 145 . 1 1 32 32 CYS H H 1 9.16 0.01 . . . . . . . 32 CYS H . 19990 1 146 . 1 1 32 32 CYS C C 13 175.8 0.1 . . . . . . . 32 CYS C . 19990 1 147 . 1 1 32 32 CYS CA C 13 53.4 0.1 . . . . . . . 32 CYS CA . 19990 1 148 . 1 1 32 32 CYS CB C 13 35.3 0.1 . . . . . . . 32 CYS CB . 19990 1 149 . 1 1 32 32 CYS N N 15 113.9 0.1 . . . . . . . 32 CYS N . 19990 1 150 . 1 1 33 33 GLY H H 1 7.88 0.01 . . . . . . . 33 GLY H . 19990 1 151 . 1 1 33 33 GLY C C 13 175.1 0.1 . . . . . . . 33 GLY C . 19990 1 152 . 1 1 33 33 GLY CA C 13 46.9 0.1 . . . . . . . 33 GLY CA . 19990 1 153 . 1 1 33 33 GLY N N 15 109.3 0.1 . . . . . . . 33 GLY N . 19990 1 154 . 1 1 34 34 THR H H 1 8.74 0.01 . . . . . . . 34 THR H . 19990 1 155 . 1 1 34 34 THR C C 13 173.8 0.1 . . . . . . . 34 THR C . 19990 1 156 . 1 1 34 34 THR CA C 13 62.2 0.1 . . . . . . . 34 THR CA . 19990 1 157 . 1 1 34 34 THR CB C 13 68.1 0.1 . . . . . . . 34 THR CB . 19990 1 158 . 1 1 34 34 THR N N 15 115.4 0.1 . . . . . . . 34 THR N . 19990 1 159 . 1 1 35 35 CYS H H 1 7.76 0.01 . . . . . . . 35 CYS H . 19990 1 160 . 1 1 35 35 CYS N N 15 122.9 0.1 . . . . . . . 35 CYS N . 19990 1 stop_ save_ save_assigned_chem_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_2 _Assigned_chem_shift_list.Entry_ID 19990 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 4 '3D HNCO' . . . 19990 2 5 '3D HNCA' . . . 19990 2 6 '3D HNCACB' . . . 19990 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 19990 2 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 3 3 CYS C C 13 171.8 0.1 . . . . . . . 3 CYS C . 19990 2 2 . 1 1 3 3 CYS CA C 13 54.8 0.1 . . . . . . . 3 CYS CA . 19990 2 3 . 1 1 3 3 CYS CB C 13 37.3 0.1 . . . . . . . 3 CYS CB . 19990 2 4 . 1 1 4 4 ILE H H 1 7.75 0.01 . . . . . . . 4 ILE H . 19990 2 5 . 1 1 4 4 ILE C C 13 175.1 0.1 . . . . . . . 4 ILE C . 19990 2 6 . 1 1 4 4 ILE CA C 13 59.4 0.1 . . . . . . . 4 ILE CA . 19990 2 7 . 1 1 4 4 ILE CB C 13 41.9 0.1 . . . . . . . 4 ILE CB . 19990 2 8 . 1 1 4 4 ILE N N 15 120.2 0.1 . . . . . . . 4 ILE N . 19990 2 9 . 1 1 5 5 ASP H H 1 8.60 0.01 . . . . . . . 5 ASP H . 19990 2 10 . 1 1 5 5 ASP C C 13 177.0 0.1 . . . . . . . 5 ASP C . 19990 2 11 . 1 1 5 5 ASP CA C 13 53.9 0.1 . . . . . . . 5 ASP CA . 19990 2 12 . 1 1 5 5 ASP CB C 13 41.2 0.1 . . . . . . . 5 ASP CB . 19990 2 13 . 1 1 5 5 ASP N N 15 123.2 0.1 . . . . . . . 5 ASP N . 19990 2 14 . 1 1 6 6 THR H H 1 9.44 0.01 . . . . . . . 6 THR H . 19990 2 15 . 1 1 6 6 THR C C 13 173.9 0.1 . . . . . . . 6 THR C . 19990 2 16 . 1 1 6 6 THR CA C 13 61.6 0.1 . . . . . . . 6 THR CA . 19990 2 17 . 1 1 6 6 THR CB C 13 68.1 0.1 . . . . . . . 6 THR CB . 19990 2 18 . 1 1 6 6 THR N N 15 112.5 0.1 . . . . . . . 6 THR N . 19990 2 19 . 1 1 7 7 ILE CA C 13 58.3 0.1 . . . . . . . 7 ILE CA . 19990 2 20 . 1 1 7 7 ILE CB C 13 37.5 0.1 . . . . . . . 7 ILE CB . 19990 2 21 . 1 1 8 8 PRO C C 13 177.0 0.1 . . . . . . . 8 PRO C . 19990 2 22 . 1 1 8 8 PRO CA C 13 63.1 0.1 . . . . . . . 8 PRO CA . 19990 2 23 . 1 1 8 8 PRO CB C 13 31.4 0.1 . . . . . . . 8 PRO CB . 19990 2 24 . 1 1 9 9 LYS H H 1 8.30 0.1 . . . . . . . 9 LYS H . 19990 2 25 . 1 1 9 9 LYS C C 13 178.4 0.1 . . . . . . . 9 LYS C . 19990 2 26 . 1 1 9 9 LYS CA C 13 59.2 0.1 . . . . . . . 9 LYS CA . 19990 2 27 . 1 1 9 9 LYS CB C 13 31.4 0.01 . . . . . . . 9 LYS CB . 19990 2 28 . 1 1 9 9 LYS N N 15 123.8 0.1 . . . . . . . 9 LYS N . 19990 2 29 . 1 1 10 10 SER H H 1 8.39 0.1 . . . . . . . 10 SER H . 19990 2 30 . 1 1 10 10 SER C C 13 175.7 0.1 . . . . . . . 10 SER C . 19990 2 31 . 1 1 10 10 SER CA C 13 59.8 0.1 . . . . . . . 10 SER CA . 19990 2 32 . 1 1 10 10 SER CB C 13 61.8 0.01 . . . . . . . 10 SER CB . 19990 2 33 . 1 1 10 10 SER N N 15 113.7 0.1 . . . . . . . 10 SER N . 19990 2 34 . 1 1 11 11 ARG H H 1 8.09 0.1 . . . . . . . 11 ARG H . 19990 2 35 . 1 1 11 11 ARG C C 13 177.5 0.1 . . . . . . . 11 ARG C . 19990 2 36 . 1 1 11 11 ARG CA C 13 55.9 0.1 . . . . . . . 11 ARG CA . 19990 2 37 . 1 1 11 11 ARG CB C 13 30.3 0.01 . . . . . . . 11 ARG CB . 19990 2 38 . 1 1 11 11 ARG N N 15 118.6 0.1 . . . . . . . 11 ARG N . 19990 2 39 . 1 1 12 12 CYS H H 1 7.95 0.1 . . . . . . . 12 CYS H . 19990 2 40 . 1 1 12 12 CYS C C 13 174.0 0.1 . . . . . . . 12 CYS C . 19990 2 41 . 1 1 12 12 CYS CA C 13 52.6 0.1 . . . . . . . 12 CYS CA . 19990 2 42 . 1 1 12 12 CYS CB C 13 37.9 0.01 . . . . . . . 12 CYS CB . 19990 2 43 . 1 1 12 12 CYS N N 15 122.4 0.1 . . . . . . . 12 CYS N . 19990 2 44 . 1 1 13 13 THR H H 1 7.22 0.1 . . . . . . . 13 THR H . 19990 2 45 . 1 1 13 13 THR C C 13 173.9 0.1 . . . . . . . 13 THR C . 19990 2 46 . 1 1 13 13 THR CA C 13 59.6 0.1 . . . . . . . 13 THR CA . 19990 2 47 . 1 1 13 13 THR CB C 13 70.5 0.01 . . . . . . . 13 THR CB . 19990 2 48 . 1 1 13 13 THR N N 15 110.2 0.1 . . . . . . . 13 THR N . 19990 2 49 . 1 1 14 14 ALA H H 1 8.82 0.1 . . . . . . . 14 ALA H . 19990 2 50 . 1 1 14 14 ALA C C 13 180.3 0.1 . . . . . . . 14 ALA C . 19990 2 51 . 1 1 14 14 ALA CA C 13 55.0 0.1 . . . . . . . 14 ALA CA . 19990 2 52 . 1 1 14 14 ALA CB C 13 16.9 0.01 . . . . . . . 14 ALA CB . 19990 2 53 . 1 1 14 14 ALA N N 15 123.6 0.1 . . . . . . . 14 ALA N . 19990 2 54 . 1 1 15 15 PHE H H 1 8.39 0.1 . . . . . . . 15 PHE H . 19990 2 55 . 1 1 15 15 PHE C C 13 177.6 0.1 . . . . . . . 15 PHE C . 19990 2 56 . 1 1 15 15 PHE CA C 13 61.3 0.1 . . . . . . . 15 PHE CA . 19990 2 57 . 1 1 15 15 PHE CB C 13 38.8 0.01 . . . . . . . 15 PHE CB . 19990 2 58 . 1 1 15 15 PHE N N 15 117.2 0.1 . . . . . . . 15 PHE N . 19990 2 59 . 1 1 16 16 GLN H H 1 7.65 0.1 . . . . . . . 16 GLN H . 19990 2 60 . 1 1 16 16 GLN C C 13 178.9 0.1 . . . . . . . 16 GLN C . 19990 2 61 . 1 1 16 16 GLN CA C 13 57.8 0.1 . . . . . . . 16 GLN CA . 19990 2 62 . 1 1 16 16 GLN CB C 13 27.4 0.01 . . . . . . . 16 GLN CB . 19990 2 63 . 1 1 16 16 GLN N N 15 118.3 0.1 . . . . . . . 16 GLN N . 19990 2 64 . 1 1 17 17 CYS C C 13 175.4 0.1 . . . . . . . 17 CYS C . 19990 2 65 . 1 1 17 17 CYS CA C 13 56.1 0.1 . . . . . . . 17 CYS CA . 19990 2 66 . 1 1 17 17 CYS CB C 13 36.2 0.1 . . . . . . . 17 CYS CB . 19990 2 67 . 1 1 18 18 LYS H H 1 7.48 0.01 . . . . . . . 18 LYS H . 19990 2 68 . 1 1 18 18 LYS C C 13 177.7 0.1 . . . . . . . 18 LYS C . 19990 2 69 . 1 1 18 18 LYS CA C 13 57.4 0.1 . . . . . . . 18 LYS CA . 19990 2 70 . 1 1 18 18 LYS CB C 13 32.0 0.1 . . . . . . . 18 LYS CB . 19990 2 71 . 1 1 18 18 LYS N N 15 116.5 0.1 . . . . . . . 18 LYS N . 19990 2 72 . 1 1 19 19 HIS H H 1 7.70 0.01 . . . . . . . 19 HIS H . 19990 2 73 . 1 1 19 19 HIS C C 13 175.2 0.1 . . . . . . . 19 HIS C . 19990 2 74 . 1 1 19 19 HIS CA C 13 57.6 0.1 . . . . . . . 19 HIS CA . 19990 2 75 . 1 1 19 19 HIS CB C 13 30.5 0.1 . . . . . . . 19 HIS CB . 19990 2 76 . 1 1 19 19 HIS N N 15 113.7 0.1 . . . . . . . 19 HIS N . 19990 2 77 . 1 1 20 20 SER H H 1 8.28 0.01 . . . . . . . 20 SER H . 19990 2 78 . 1 1 20 20 SER CA C 13 55.6 0.1 . . . . . . . 20 SER CA . 19990 2 79 . 1 1 20 20 SER CB C 13 62.6 0.1 . . . . . . . 20 SER CB . 19990 2 80 . 1 1 20 20 SER N N 15 114.4 0.1 . . . . . . . 20 SER N . 19990 2 81 . 1 1 21 21 MET C C 13 177.5 0.1 . . . . . . . 21 MET C . 19990 2 82 . 1 1 21 21 MET CA C 13 58.3 0.1 . . . . . . . 21 MET CA . 19990 2 83 . 1 1 21 21 MET CB C 13 31.2 0.1 . . . . . . . 21 MET CB . 19990 2 84 . 1 1 22 22 LYS H H 1 8.28 0.01 . . . . . . . 22 LYS H . 19990 2 85 . 1 1 22 22 LYS C C 13 179.1 0.1 . . . . . . . 22 LYS C . 19990 2 86 . 1 1 22 22 LYS CA C 13 58.3 0.1 . . . . . . . 22 LYS CA . 19990 2 87 . 1 1 22 22 LYS CB C 13 30.9 0.1 . . . . . . . 22 LYS CB . 19990 2 88 . 1 1 22 22 LYS N N 15 118.6 0.1 . . . . . . . 22 LYS N . 19990 2 89 . 1 1 23 23 TYR H H 1 8.00 0.01 . . . . . . . 23 TYR H . 19990 2 90 . 1 1 23 23 TYR C C 13 176.4 0.1 . . . . . . . 23 TYR C . 19990 2 91 . 1 1 23 23 TYR CA C 13 62.2 0.1 . . . . . . . 23 TYR CA . 19990 2 92 . 1 1 23 23 TYR CB C 13 37.1 0.1 . . . . . . . 23 TYR CB . 19990 2 93 . 1 1 23 23 TYR N N 15 120.2 0.1 . . . . . . . 23 TYR N . 19990 2 94 . 1 1 24 24 ARG H H 1 8.11 0.01 . . . . . . . 24 ARG H . 19990 2 95 . 1 1 24 24 ARG C C 13 176.6 0.1 . . . . . . . 24 ARG C . 19990 2 96 . 1 1 24 24 ARG CA C 13 59.8 0.1 . . . . . . . 24 ARG CA . 19990 2 97 . 1 1 24 24 ARG CB C 13 30.1 0.1 . . . . . . . 24 ARG CB . 19990 2 98 . 1 1 24 24 ARG N N 15 117.3 0.1 . . . . . . . 24 ARG N . 19990 2 99 . 1 1 25 25 LEU H H 1 8.19 0.01 . . . . . . . 25 LEU H . 19990 2 100 . 1 1 25 25 LEU C C 13 177.9 0.1 . . . . . . . 25 LEU C . 19990 2 101 . 1 1 25 25 LEU CA C 13 55.0 0.1 . . . . . . . 25 LEU CA . 19990 2 102 . 1 1 25 25 LEU CB C 13 41.7 0.1 . . . . . . . 25 LEU CB . 19990 2 103 . 1 1 25 25 LEU N N 15 110.9 0.1 . . . . . . . 25 LEU N . 19990 2 104 . 1 1 26 26 SER H H 1 7.48 0.01 . . . . . . . 26 SER H . 19990 2 105 . 1 1 26 26 SER C C 13 175.1 0.1 . . . . . . . 26 SER C . 19990 2 106 . 1 1 26 26 SER CA C 13 59.6 0.1 . . . . . . . 26 SER CA . 19990 2 107 . 1 1 26 26 SER CB C 13 63.7 0.1 . . . . . . . 26 SER CB . 19990 2 108 . 1 1 26 26 SER N N 15 112.3 0.1 . . . . . . . 26 SER N . 19990 2 109 . 1 1 27 27 PHE H H 1 7.43 0.01 . . . . . . . 27 PHE H . 19990 2 110 . 1 1 27 27 PHE C C 13 176.8 0.1 . . . . . . . 27 PHE C . 19990 2 111 . 1 1 27 27 PHE CA C 13 56.5 0.1 . . . . . . . 27 PHE CA . 19990 2 112 . 1 1 27 27 PHE CB C 13 39.5 0.1 . . . . . . . 27 PHE CB . 19990 2 113 . 1 1 27 27 PHE N N 15 118.8 0.1 . . . . . . . 27 PHE N . 19990 2 114 . 1 1 28 28 CYS H H 1 8.66 0.01 . . . . . . . 28 CYS H . 19990 2 115 . 1 1 28 28 CYS C C 13 175.9 0.1 . . . . . . . 28 CYS C . 19990 2 116 . 1 1 28 28 CYS CA C 13 53.7 0.1 . . . . . . . 28 CYS CA . 19990 2 117 . 1 1 28 28 CYS CB C 13 43.0 0.1 . . . . . . . 28 CYS CB . 19990 2 118 . 1 1 28 28 CYS N N 15 116.9 0.1 . . . . . . . 28 CYS N . 19990 2 119 . 1 1 29 29 ARG H H 1 8.39 0.01 . . . . . . . 29 ARG H . 19990 2 120 . 1 1 29 29 ARG C C 13 177.5 0.1 . . . . . . . 29 ARG C . 19990 2 121 . 1 1 29 29 ARG CA C 13 59.4 0.1 . . . . . . . 29 ARG CA . 19990 2 122 . 1 1 29 29 ARG CB C 13 30.1 0.1 . . . . . . . 29 ARG CB . 19990 2 123 . 1 1 29 29 ARG N N 15 118.8 0.1 . . . . . . . 29 ARG N . 19990 2 124 . 1 1 30 30 LYS C C 13 180.9 0.1 . . . . . . . 30 LYS C . 19990 2 125 . 1 1 30 30 LYS CA C 13 58.1 0.1 . . . . . . . 30 LYS CA . 19990 2 126 . 1 1 30 30 LYS CB C 13 31.4 0.1 . . . . . . . 30 LYS CB . 19990 2 127 . 1 1 31 31 THR H H 1 10.83 0.01 . . . . . . . 31 THR H . 19990 2 128 . 1 1 31 31 THR C C 13 176.7 0.1 . . . . . . . 31 THR C . 19990 2 129 . 1 1 31 31 THR CA C 13 68.6 0.1 . . . . . . . 31 THR CA . 19990 2 130 . 1 1 31 31 THR CB C 13 67.0 0.1 . . . . . . . 31 THR CB . 19990 2 131 . 1 1 31 31 THR N N 15 124.2 0.1 . . . . . . . 31 THR N . 19990 2 132 . 1 1 32 32 CYS H H 1 9.10 0.01 . . . . . . . 32 CYS H . 19990 2 133 . 1 1 32 32 CYS C C 13 175.4 0.1 . . . . . . . 32 CYS C . 19990 2 134 . 1 1 32 32 CYS CA C 13 53.0 0.1 . . . . . . . 32 CYS CA . 19990 2 135 . 1 1 32 32 CYS CB C 13 35.1 0.1 . . . . . . . 32 CYS CB . 19990 2 136 . 1 1 32 32 CYS N N 15 113.9 0.1 . . . . . . . 32 CYS N . 19990 2 137 . 1 1 33 33 GLY H H 1 7.83 0.01 . . . . . . . 33 GLY H . 19990 2 138 . 1 1 33 33 GLY C C 13 174.7 0.1 . . . . . . . 33 GLY C . 19990 2 139 . 1 1 33 33 GLY CA C 13 46.2 0.1 . . . . . . . 33 GLY CA . 19990 2 140 . 1 1 33 33 GLY N N 15 109.2 0.1 . . . . . . . 33 GLY N . 19990 2 141 . 1 1 34 34 THR H H 1 8.71 0.01 . . . . . . . 34 THR H . 19990 2 142 . 1 1 34 34 THR C C 13 173.4 0.1 . . . . . . . 34 THR C . 19990 2 143 . 1 1 34 34 THR CA C 13 62.0 0.1 . . . . . . . 34 THR CA . 19990 2 144 . 1 1 34 34 THR CB C 13 67.9 0.1 . . . . . . . 34 THR CB . 19990 2 145 . 1 1 34 34 THR N N 15 115.4 0.1 . . . . . . . 34 THR N . 19990 2 146 . 1 1 35 35 CYS H H 1 7.73 0.01 . . . . . . . 35 CYS H . 19990 2 147 . 1 1 35 35 CYS CA C 13 55.2 0.1 . . . . . . . 35 CYS CA . 19990 2 148 . 1 1 35 35 CYS CB C 13 40.6 0.1 . . . . . . . 35 CYS CB . 19990 2 149 . 1 1 35 35 CYS N N 15 122.8 0.1 . . . . . . . 35 CYS N . 19990 2 stop_ save_