data_16693 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16693 _Entry.Title ; Solution Structure of a Novel hKv1.1 inhibiting scorpion toxin from Mesibuthus tamulus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-01-26 _Entry.Accession_date 2010-01-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Senthil Kumar' G. . . . 16693 2 Sanjeev Upadhyay . . . 16693 3 Mathew 'M. K.' . . . 16693 4 Siddhartha 'P. Sarma' . . . 16693 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' . 16693 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BTK-2 . 16693 Kv1.1 . 16693 'Scorpion Toxin' . 16693 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16693 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 16693 '15N chemical shifts' 31 16693 '1H chemical shifts' 145 16693 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-03-24 2010-01-26 update BMRB 'update entry citation' 16693 1 . . 2011-01-25 2010-01-26 original author 'original release' 16693 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KTC 'BMRB Entry Tracking System' 16693 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16693 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21256986 _Citation.Full_citation . _Citation.Title 'Solution structure of BTK-2, a novel hK(v)1.1 inhibiting scorpion toxin, from the eastern Indian scorpion Mesobuthus tamulus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1814 _Citation.Journal_issue 4 _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 459 _Citation.Page_last 469 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'G. Senthil' Kumar . . . 16693 1 2 Sanjeev Upadhyay . . . 16693 1 3 M. Mathew . K. . 16693 1 4 Siddhartha Sarma . P. . 16693 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16693 _Assembly.ID 1 _Assembly.Name BTK2 _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 BTK2 1 $BTK2 A . yes native no no . . . 16693 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BTK2 _Entity.Sf_category entity _Entity.Sf_framecode BTK2 _Entity.Entry_ID 16693 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BTK2 _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 ; GSVGCAECPMHCKGKMAKPT CENEVCKCNIGKKD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'GS at the N-terminus is due to cloning exigencies' _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KTC . "Solution Structure Of A Novel Hkv1.1 Inhibiting Scorpion Toxin From Mesibuthus Tamulus" . . . . . 100.00 34 100.00 100.00 5.92e-14 . . . . 16693 1 2 no SP P60209 . "RecName: Full=Potassium channel toxin alpha-KTx 9.4; AltName: Full=Bt BTK-2; AltName: Full=Toxin BTK-2" . . . . . 94.12 32 100.00 100.00 1.55e-12 . . . . 16693 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16693 1 2 . SER . 16693 1 3 . VAL . 16693 1 4 . GLY . 16693 1 5 . CYS . 16693 1 6 . ALA . 16693 1 7 . GLU . 16693 1 8 . CYS . 16693 1 9 . PRO . 16693 1 10 . MET . 16693 1 11 . HIS . 16693 1 12 . CYS . 16693 1 13 . LYS . 16693 1 14 . GLY . 16693 1 15 . LYS . 16693 1 16 . MET . 16693 1 17 . ALA . 16693 1 18 . LYS . 16693 1 19 . PRO . 16693 1 20 . THR . 16693 1 21 . CYS . 16693 1 22 . GLU . 16693 1 23 . ASN . 16693 1 24 . GLU . 16693 1 25 . VAL . 16693 1 26 . CYS . 16693 1 27 . LYS . 16693 1 28 . CYS . 16693 1 29 . ASN . 16693 1 30 . ILE . 16693 1 31 . GLY . 16693 1 32 . LYS . 16693 1 33 . LYS . 16693 1 34 . ASP . 16693 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16693 1 . SER 2 2 16693 1 . VAL 3 3 16693 1 . GLY 4 4 16693 1 . CYS 5 5 16693 1 . ALA 6 6 16693 1 . GLU 7 7 16693 1 . CYS 8 8 16693 1 . PRO 9 9 16693 1 . MET 10 10 16693 1 . HIS 11 11 16693 1 . CYS 12 12 16693 1 . LYS 13 13 16693 1 . GLY 14 14 16693 1 . LYS 15 15 16693 1 . MET 16 16 16693 1 . ALA 17 17 16693 1 . LYS 18 18 16693 1 . PRO 19 19 16693 1 . THR 20 20 16693 1 . CYS 21 21 16693 1 . GLU 22 22 16693 1 . ASN 23 23 16693 1 . GLU 24 24 16693 1 . VAL 25 25 16693 1 . CYS 26 26 16693 1 . LYS 27 27 16693 1 . CYS 28 28 16693 1 . ASN 29 29 16693 1 . ILE 30 30 16693 1 . GLY 31 31 16693 1 . LYS 32 32 16693 1 . LYS 33 33 16693 1 . ASP 34 34 16693 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 16693 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BTK2 . 34647 organism . 'Buthus tamulus' 'Indian red scorpion' . . Eukaryota Metazoa Buthus tamulus . . . . . . . . . . . . . . . . . . . . . 16693 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 16693 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BTK2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet21 . . . . . . 16693 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_13C_BTK2 _Sample.Sf_category sample _Sample.Sf_framecode 15N_13C_BTK2 _Sample.Entry_ID 16693 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '99% CD3OH, or 99% CD3OD or 90%/10% H20/D20' _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 BTK2 '[U-99% 13C; U-99% 15N]' . . 1 $BTK2 . . . 1 2 mM . . . . 16693 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16693 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '99% CD3OH, or 99% CD3OD or 90%/10% H20/D20' _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 BTK2 'natural abundance' . . 1 $BTK2 . . . 1 2 mM . . . . 16693 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 16693 _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 7 . pH 16693 1 pressure 1 . atm 16693 1 temperature 298 . K 16693 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16693 _Software.ID 1 _Software.Name 'X-PLOR NIH' _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' . . 16693 1 'Koradi, Billeter and Wuthrich' . . 16693 1 Kraulis . . 16693 1 'Schwieters, Kuszewski, Tjandra and Clore' . . 16693 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16693 1 'data analysis' 16693 1 'structure solution' 16693 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 16693 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'A triple resonance probe equipped with z-axis pulse field gradients' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16693 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with z-axis pulsed field gradients' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16693 _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 . 700 'A triple resonance probe equipped with z-axis pulse field gradients' . . 16693 1 2 spectrometer_2 Bruker Avance . 500 'Equipped with z-axis pulsed field gradients' . . 16693 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 16693 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 7 '3D HNCO' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 8 '3D HNCACB' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 9 '3D H(CCO)NH' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 10 '3D HCCH-COSY' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 11 '3D HNHA' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 1 14 '3D HACAHBCOSY' no . . . . . . . . . . 1 $15N_13C_BTK2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16693 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 16693 _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 C 13 methanol protons . . . . ppm 39.00 na indirect 0.251449530 . . . . . . . . . 16693 1 H 1 methanol protons . . . . ppm 3.300 na indirect 1.0 . . . . . . . . . 16693 1 N 15 methanol protons . . . . ppm 118.0 na indirect 0.101329118 . . . . . . . . . 16693 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 16693 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16693 1 2 '2D 1H-13C HSQC' . . . 16693 1 6 '3D C(CO)NH' . . . 16693 1 7 '3D HNCO' . . . 16693 1 8 '3D HNCACB' . . . 16693 1 9 '3D H(CCO)NH' . . . 16693 1 10 '3D HCCH-COSY' . . . 16693 1 12 '3D 1H-15N NOESY' . . . 16693 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 $X-PLOR_NIH . . 16693 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY C C 13 168.380 . . 1 . . . . 1 GLY C . 16693 1 2 . 1 1 1 1 GLY CA C 13 40.460 . . 1 . . . . 1 GLY CA . 16693 1 3 . 1 1 2 2 SER H H 1 8.487 . . 1 . . . . 2 SER H . 16693 1 4 . 1 1 2 2 SER HA H 1 4.618 . . 1 . . . . 2 SER HA . 16693 1 5 . 1 1 2 2 SER HB2 H 1 3.865 . . . . . . . 2 SER HB2 . 16693 1 6 . 1 1 2 2 SER HB3 H 1 3.987 . . . . . . . 2 SER HB3 . 16693 1 7 . 1 1 2 2 SER C C 13 173.790 . . 1 . . . . 2 SER C . 16693 1 8 . 1 1 2 2 SER CA C 13 54.830 . . 1 . . . . 2 SER CA . 16693 1 9 . 1 1 2 2 SER CB C 13 62.090 . . 1 . . . . 2 SER CB . 16693 1 10 . 1 1 2 2 SER N N 15 112.950 . . 1 . . . . 2 SER N . 16693 1 11 . 1 1 3 3 VAL H H 1 8.612 . . 1 . . . . 3 VAL H . 16693 1 12 . 1 1 3 3 VAL HA H 1 3.988 . . 1 . . . . 3 VAL HA . 16693 1 13 . 1 1 3 3 VAL HB H 1 2.019 . . 1 . . . . 3 VAL HB . 16693 1 14 . 1 1 3 3 VAL HG11 H 1 0.912 . . . . . . . 3 VAL MG1 . 16693 1 15 . 1 1 3 3 VAL HG12 H 1 0.912 . . . . . . . 3 VAL MG1 . 16693 1 16 . 1 1 3 3 VAL HG13 H 1 0.912 . . . . . . . 3 VAL MG1 . 16693 1 17 . 1 1 3 3 VAL C C 13 176.020 . . 1 . . . . 3 VAL C . 16693 1 18 . 1 1 3 3 VAL CA C 13 61.310 . . 1 . . . . 3 VAL CA . 16693 1 19 . 1 1 3 3 VAL CB C 13 29.660 . . 1 . . . . 3 VAL CB . 16693 1 20 . 1 1 3 3 VAL N N 15 121.200 . . 1 . . . . 3 VAL N . 16693 1 21 . 1 1 4 4 GLY H H 1 8.486 . . 1 . . . . 4 GLY H . 16693 1 22 . 1 1 4 4 GLY C C 13 175.160 . . 1 . . . . 4 GLY C . 16693 1 23 . 1 1 4 4 GLY CA C 13 43.380 . . 1 . . . . 4 GLY CA . 16693 1 24 . 1 1 4 4 GLY N N 15 107.760 . . 1 . . . . 4 GLY N . 16693 1 25 . 1 1 5 5 CYS H H 1 8.121 . . 1 . . . . 5 CYS H . 16693 1 26 . 1 1 5 5 CYS HA H 1 4.379 . . 1 . . . . 5 CYS HA . 16693 1 27 . 1 1 5 5 CYS C C 13 175.850 . . 1 . . . . 5 CYS C . 16693 1 28 . 1 1 5 5 CYS CA C 13 55.310 . . 1 . . . . 5 CYS CA . 16693 1 29 . 1 1 5 5 CYS CB C 13 36.270 . . 1 . . . . 5 CYS CB . 16693 1 30 . 1 1 5 5 CYS N N 15 117.300 . . 1 . . . . 5 CYS N . 16693 1 31 . 1 1 6 6 ALA H H 1 8.493 . . 1 . . . . 6 ALA H . 16693 1 32 . 1 1 6 6 ALA HA H 1 4.063 . . 1 . . . . 6 ALA HA . 16693 1 33 . 1 1 6 6 ALA HB1 H 1 1.490 . . 1 . . . . 6 ALA MB . 16693 1 34 . 1 1 6 6 ALA HB2 H 1 1.490 . . 1 . . . . 6 ALA MB . 16693 1 35 . 1 1 6 6 ALA HB3 H 1 1.490 . . 1 . . . . 6 ALA MB . 16693 1 36 . 1 1 6 6 ALA C C 13 177.480 . . 1 . . . . 6 ALA C . 16693 1 37 . 1 1 6 6 ALA CA C 13 52.560 . . 1 . . . . 6 ALA CA . 16693 1 38 . 1 1 6 6 ALA CB C 13 15.130 . . 1 . . . . 6 ALA CB . 16693 1 39 . 1 1 6 6 ALA N N 15 122.000 . . 1 . . . . 6 ALA N . 16693 1 40 . 1 1 7 7 GLU H H 1 7.709 . . 1 . . . . 7 GLU H . 16693 1 41 . 1 1 7 7 GLU HA H 1 4.462 . . 1 . . . . 7 GLU HA . 16693 1 42 . 1 1 7 7 GLU HB2 H 1 2.032 . . . . . . . 7 GLU HB2 . 16693 1 43 . 1 1 7 7 GLU HB3 H 1 2.263 . . . . . . . 7 GLU HB3 . 16693 1 44 . 1 1 7 7 GLU HG2 H 1 2.459 . . . . . . . 7 GLU HG2 . 16693 1 45 . 1 1 7 7 GLU HG3 H 1 2.495 . . . . . . . 7 GLU HG3 . 16693 1 46 . 1 1 7 7 GLU C C 13 176.020 . . 1 . . . . 7 GLU C . 16693 1 47 . 1 1 7 7 GLU CA C 13 52.910 . . 1 . . . . 7 GLU CA . 16693 1 48 . 1 1 7 7 GLU CB C 13 25.840 . . 1 . . . . 7 GLU CB . 16693 1 49 . 1 1 7 7 GLU CG C 13 30.180 . . 1 . . . . 7 GLU CG . 16693 1 50 . 1 1 7 7 GLU N N 15 110.610 . . 1 . . . . 7 GLU N . 16693 1 51 . 1 1 8 8 CYS H H 1 7.695 . . 1 . . . . 8 CYS H . 16693 1 52 . 1 1 8 8 CYS HA H 1 4.781 . . 1 . . . . 8 CYS HA . 16693 1 53 . 1 1 8 8 CYS HB2 H 1 3.117 . . . . . . . 8 CYS HB2 . 16693 1 54 . 1 1 8 8 CYS HB3 H 1 3.526 . . . . . . . 8 CYS HB3 . 16693 1 55 . 1 1 8 8 CYS CA C 13 54.750 . . 1 . . . . 8 CYS CA . 16693 1 56 . 1 1 8 8 CYS CB C 13 30.470 . . 1 . . . . 8 CYS CB . 16693 1 57 . 1 1 8 8 CYS N N 15 120.380 . . 1 . . . . 8 CYS N . 16693 1 58 . 1 1 9 9 PRO HA H 1 4.148 . . 1 . . . . 9 PRO HA . 16693 1 59 . 1 1 9 9 PRO HB2 H 1 1.857 . . . . . . . 9 PRO HB2 . 16693 1 60 . 1 1 9 9 PRO HB3 H 1 2.363 . . . . . . . 9 PRO HB3 . 16693 1 61 . 1 1 9 9 PRO HD2 H 1 3.664 . . . . . . . 9 PRO HD2 . 16693 1 62 . 1 1 9 9 PRO HD3 H 1 3.860 . . . . . . . 9 PRO HD3 . 16693 1 63 . 1 1 9 9 PRO HG2 H 1 1.844 . . . . . . . 9 PRO HG2 . 16693 1 64 . 1 1 9 9 PRO HG3 H 1 2.152 . . . . . . . 9 PRO HG3 . 16693 1 65 . 1 1 9 9 PRO C C 13 176.540 . . 1 . . . . 9 PRO C . 16693 1 66 . 1 1 9 9 PRO CA C 13 63.820 . . 1 . . . . 9 PRO CA . 16693 1 67 . 1 1 9 9 PRO CB C 13 28.170 . . 1 . . . . 9 PRO CB . 16693 1 68 . 1 1 9 9 PRO CD C 13 47.770 . . 1 . . . . 9 PRO CD . 16693 1 69 . 1 1 9 9 PRO CG C 13 25.910 . . 1 . . . . 9 PRO CG . 16693 1 70 . 1 1 10 10 MET H H 1 7.468 . . 1 . . . . 10 MET H . 16693 1 71 . 1 1 10 10 MET HA H 1 4.202 . . 1 . . . . 10 MET HA . 16693 1 72 . 1 1 10 10 MET HB2 H 1 2.046 . . . . . . . 10 MET HB2 . 16693 1 73 . 1 1 10 10 MET HB3 H 1 2.120 . . . . . . . 10 MET HB3 . 16693 1 74 . 1 1 10 10 MET C C 13 176.200 . . 1 . . . . 10 MET C . 16693 1 75 . 1 1 10 10 MET CA C 13 55.100 . . 1 . . . . 10 MET CA . 16693 1 76 . 1 1 10 10 MET CB C 13 29.480 . . 1 . . . . 10 MET CB . 16693 1 77 . 1 1 10 10 MET CG C 13 26.770 . . 1 . . . . 10 MET CG . 16693 1 78 . 1 1 10 10 MET N N 15 111.930 . . 1 . . . . 10 MET N . 16693 1 79 . 1 1 11 11 HIS H H 1 8.021 . . 1 . . . . 11 HIS H . 16693 1 80 . 1 1 11 11 HIS HA H 1 4.509 . . 1 . . . . 11 HIS HA . 16693 1 81 . 1 1 11 11 HIS HB2 H 1 3.196 . . . . . . . 11 HIS HB2 . 16693 1 82 . 1 1 11 11 HIS HB3 H 1 3.445 . . . . . . . 11 HIS HB3 . 16693 1 83 . 1 1 11 11 HIS C C 13 173.270 . . 1 . . . . 11 HIS C . 16693 1 84 . 1 1 11 11 HIS CA C 13 54.690 . . 1 . . . . 11 HIS CA . 16693 1 85 . 1 1 11 11 HIS CB C 13 26.850 . . 1 . . . . 11 HIS CB . 16693 1 86 . 1 1 11 11 HIS N N 15 114.530 . . 1 . . . . 11 HIS N . 16693 1 87 . 1 1 12 12 CYS H H 1 7.912 . . 1 . . . . 12 CYS H . 16693 1 88 . 1 1 12 12 CYS HA H 1 4.718 . . 1 . . . . 12 CYS HA . 16693 1 89 . 1 1 12 12 CYS HB2 H 1 2.450 . . . . . . . 12 CYS HB2 . 16693 1 90 . 1 1 12 12 CYS HB3 H 1 2.973 . . . . . . . 12 CYS HB3 . 16693 1 91 . 1 1 12 12 CYS C C 13 173.360 . . 1 . . . . 12 CYS C . 16693 1 92 . 1 1 12 12 CYS CA C 13 51.470 . . 1 . . . . 12 CYS CA . 16693 1 93 . 1 1 12 12 CYS CB C 13 34.480 . . 1 . . . . 12 CYS CB . 16693 1 94 . 1 1 12 12 CYS N N 15 115.940 . . 1 . . . . 12 CYS N . 16693 1 95 . 1 1 13 13 LYS H H 1 8.021 . . 1 . . . . 13 LYS H . 16693 1 96 . 1 1 13 13 LYS HA H 1 4.366 . . 1 . . . . 13 LYS HA . 16693 1 97 . 1 1 13 13 LYS HB2 H 1 1.864 . . . . . . . 13 LYS HB2 . 16693 1 98 . 1 1 13 13 LYS HB3 H 1 1.883 . . . . . . . 13 LYS HB3 . 16693 1 99 . 1 1 13 13 LYS C C 13 176.110 . . 1 . . . . 13 LYS C . 16693 1 100 . 1 1 13 13 LYS CA C 13 54.560 . . 1 . . . . 13 LYS CA . 16693 1 101 . 1 1 13 13 LYS CB C 13 30.840 . . 1 . . . . 13 LYS CB . 16693 1 102 . 1 1 13 13 LYS N N 15 120.650 . . 1 . . . . 13 LYS N . 16693 1 103 . 1 1 14 14 GLY H H 1 8.298 . . 1 . . . . 14 GLY H . 16693 1 104 . 1 1 14 14 GLY HA2 H 1 3.789 . . . . . . . 14 GLY HA2 . 16693 1 105 . 1 1 14 14 GLY HA3 H 1 4.121 . . . . . . . 14 GLY HA3 . 16693 1 106 . 1 1 14 14 GLY CA C 13 42.480 . . 1 . . . . 14 GLY CA . 16693 1 107 . 1 1 14 14 GLY N N 15 106.390 . . 1 . . . . 14 GLY N . 16693 1 108 . 1 1 15 15 LYS HA H 1 4.255 . . 1 . . . . 15 LYS HA . 16693 1 109 . 1 1 15 15 LYS HB2 H 1 1.745 . . . . . . . 15 LYS HB2 . 16693 1 110 . 1 1 15 15 LYS HB3 H 1 1.890 . . . . . . . 15 LYS HB3 . 16693 1 111 . 1 1 15 15 LYS C C 13 174.910 . . 1 . . . . 15 LYS C . 16693 1 112 . 1 1 15 15 LYS CA C 13 53.980 . . 1 . . . . 15 LYS CA . 16693 1 113 . 1 1 15 15 LYS CB C 13 30.190 . . 1 . . . . 15 LYS CB . 16693 1 114 . 1 1 15 15 LYS CD C 13 39.240 . . 1 . . . . 15 LYS CD . 16693 1 115 . 1 1 15 15 LYS CG C 13 22.350 . . 1 . . . . 15 LYS CG . 16693 1 116 . 1 1 16 16 MET H H 1 8.280 . . 1 . . . . 16 MET H . 16693 1 117 . 1 1 16 16 MET HA H 1 4.402 . . 1 . . . . 16 MET HA . 16693 1 118 . 1 1 16 16 MET HB2 H 1 2.087 . . . . . . . 16 MET HB2 . 16693 1 119 . 1 1 16 16 MET HB3 H 1 2.255 . . . . . . . 16 MET HB3 . 16693 1 120 . 1 1 16 16 MET C C 13 173.450 . . 1 . . . . 16 MET C . 16693 1 121 . 1 1 16 16 MET CA C 13 52.370 . . 1 . . . . 16 MET CA . 16693 1 122 . 1 1 16 16 MET CB C 13 28.470 . . 1 . . . . 16 MET CB . 16693 1 123 . 1 1 16 16 MET CG C 13 30.160 . . 1 . . . . 16 MET CG . 16693 1 124 . 1 1 16 16 MET N N 15 115.270 . . 1 . . . . 16 MET N . 16693 1 125 . 1 1 17 17 ALA H H 1 7.398 . . 1 . . . . 17 ALA H . 16693 1 126 . 1 1 17 17 ALA HA H 1 4.596 . . 1 . . . . 17 ALA HA . 16693 1 127 . 1 1 17 17 ALA HB1 H 1 1.197 . . 1 . . . . 17 ALA MB . 16693 1 128 . 1 1 17 17 ALA HB2 H 1 1.197 . . 1 . . . . 17 ALA MB . 16693 1 129 . 1 1 17 17 ALA HB3 H 1 1.197 . . 1 . . . . 17 ALA MB . 16693 1 130 . 1 1 17 17 ALA C C 13 174.990 . . 1 . . . . 17 ALA C . 16693 1 131 . 1 1 17 17 ALA CA C 13 48.470 . . 1 . . . . 17 ALA CA . 16693 1 132 . 1 1 17 17 ALA CB C 13 18.730 . . 1 . . . . 17 ALA CB . 16693 1 133 . 1 1 17 17 ALA N N 15 120.100 . . 1 . . . . 17 ALA N . 16693 1 134 . 1 1 18 18 LYS H H 1 8.507 . . 1 . . . . 18 LYS H . 16693 1 135 . 1 1 18 18 LYS HA H 1 4.769 . . 1 . . . . 18 LYS HA . 16693 1 136 . 1 1 18 18 LYS HB2 H 1 1.648 . . . . . . . 18 LYS HB2 . 16693 1 137 . 1 1 18 18 LYS HB3 H 1 1.750 . . . . . . . 18 LYS HB3 . 16693 1 138 . 1 1 18 18 LYS CA C 13 50.210 . . 1 . . . . 18 LYS CA . 16693 1 139 . 1 1 18 18 LYS CB C 13 31.100 . . 1 . . . . 18 LYS CB . 16693 1 140 . 1 1 18 18 LYS N N 15 119.420 . . 1 . . . . 18 LYS N . 16693 1 141 . 1 1 19 19 PRO HA H 1 4.109 . . 1 . . . . 19 PRO HA . 16693 1 142 . 1 1 19 19 PRO HB2 H 1 1.985 . . . . . . . 19 PRO HB2 . 16693 1 143 . 1 1 19 19 PRO HB3 H 1 1.834 . . . . . . . 19 PRO HB3 . 16693 1 144 . 1 1 19 19 PRO HG2 H 1 1.911 . . . . . . . 19 PRO HG2 . 16693 1 145 . 1 1 19 19 PRO HG3 H 1 2.243 . . . . . . . 19 PRO HG3 . 16693 1 146 . 1 1 19 19 PRO C C 13 175.590 . . 1 . . . . 19 PRO C . 16693 1 147 . 1 1 19 19 PRO CA C 13 60.190 . . 1 . . . . 19 PRO CA . 16693 1 148 . 1 1 19 19 PRO CB C 13 30.160 . . 1 . . . . 19 PRO CB . 16693 1 149 . 1 1 19 19 PRO CD C 13 47.750 . . 1 . . . . 19 PRO CD . 16693 1 150 . 1 1 19 19 PRO CG C 13 24.060 . . 1 . . . . 19 PRO CG . 16693 1 151 . 1 1 20 20 THR H H 1 8.820 . . 1 . . . . 20 THR H . 16693 1 152 . 1 1 20 20 THR HA H 1 4.471 . . 1 . . . . 20 THR HA . 16693 1 153 . 1 1 20 20 THR HB H 1 4.090 . . 1 . . . . 20 THR HB . 16693 1 154 . 1 1 20 20 THR HG21 H 1 1.119 . . 1 . . . . 20 THR HG1 . 16693 1 155 . 1 1 20 20 THR HG22 H 1 1.119 . . 1 . . . . 20 THR HG1 . 16693 1 156 . 1 1 20 20 THR HG23 H 1 1.119 . . 1 . . . . 20 THR HG1 . 16693 1 157 . 1 1 20 20 THR C C 13 171.210 . . 1 . . . . 20 THR C . 16693 1 158 . 1 1 20 20 THR CA C 13 58.430 . . 1 . . . . 20 THR CA . 16693 1 159 . 1 1 20 20 THR CB C 13 69.180 . . 1 . . . . 20 THR CB . 16693 1 160 . 1 1 20 20 THR CG2 C 13 18.370 . . 1 . . . . 20 THR CG2 . 16693 1 161 . 1 1 20 20 THR N N 15 114.960 . . 1 . . . . 20 THR N . 16693 1 162 . 1 1 21 21 CYS H H 1 8.820 . . 1 . . . . 21 CYS H . 16693 1 163 . 1 1 21 21 CYS HA H 1 5.373 . . 1 . . . . 21 CYS HA . 16693 1 164 . 1 1 21 21 CYS HB2 H 1 3.028 . . . . . . . 21 CYS HB2 . 16693 1 165 . 1 1 21 21 CYS HB3 H 1 3.068 . . . . . . . 21 CYS HB3 . 16693 1 166 . 1 1 21 21 CYS C C 13 172.670 . . 1 . . . . 21 CYS C . 16693 1 167 . 1 1 21 21 CYS CA C 13 51.640 . . 1 . . . . 21 CYS CA . 16693 1 168 . 1 1 21 21 CYS CB C 13 40.750 . . 1 . . . . 21 CYS CB . 16693 1 169 . 1 1 21 21 CYS N N 15 121.190 . . 1 . . . . 21 CYS N . 16693 1 170 . 1 1 22 22 GLU H H 1 8.618 . . 1 . . . . 22 GLU H . 16693 1 171 . 1 1 22 22 GLU HA H 1 4.532 . . 1 . . . . 22 GLU HA . 16693 1 172 . 1 1 22 22 GLU HB2 H 1 1.867 . . . . . . . 22 GLU HB2 . 16693 1 173 . 1 1 22 22 GLU HB3 H 1 1.984 . . . . . . . 22 GLU HB3 . 16693 1 174 . 1 1 22 22 GLU C C 13 174.560 . . 1 . . . . 22 GLU C . 16693 1 175 . 1 1 22 22 GLU CA C 13 51.940 . . 1 . . . . 22 GLU CA . 16693 1 176 . 1 1 22 22 GLU CB C 13 27.560 . . 1 . . . . 22 GLU CB . 16693 1 177 . 1 1 22 22 GLU CG C 13 29.550 . . 1 . . . . 22 GLU CG . 16693 1 178 . 1 1 22 22 GLU N N 15 124.110 . . 1 . . . . 22 GLU N . 16693 1 179 . 1 1 23 23 ASN H H 1 9.248 . . 1 . . . . 23 ASN H . 16693 1 180 . 1 1 23 23 ASN HA H 1 4.220 . . 1 . . . . 23 ASN HA . 16693 1 181 . 1 1 23 23 ASN HB2 H 1 2.767 . . . . . . . 23 ASN HB2 . 16693 1 182 . 1 1 23 23 ASN HB3 H 1 2.994 . . . . . . . 23 ASN HB3 . 16693 1 183 . 1 1 23 23 ASN HD21 H 1 7.524 . . . . . . . 23 ASN HD21 . 16693 1 184 . 1 1 23 23 ASN HD22 H 1 6.937 . . . . . . . 23 ASN HD22 . 16693 1 185 . 1 1 23 23 ASN C C 13 172.760 . . 1 . . . . 23 ASN C . 16693 1 186 . 1 1 23 23 ASN CA C 13 52.500 . . 1 . . . . 23 ASN CA . 16693 1 187 . 1 1 23 23 ASN CB C 13 34.660 . . 1 . . . . 23 ASN CB . 16693 1 188 . 1 1 23 23 ASN N N 15 122.220 . . 1 . . . . 23 ASN N . 16693 1 189 . 1 1 23 23 ASN ND2 N 15 112.160 . . 1 . . . . 23 ASN ND2 . 16693 1 190 . 1 1 24 24 GLU H H 1 8.051 . . 1 . . . . 24 GLU H . 16693 1 191 . 1 1 24 24 GLU HA H 1 3.856 . . 1 . . . . 24 GLU HA . 16693 1 192 . 1 1 24 24 GLU C C 13 173.700 . . 1 . . . . 24 GLU C . 16693 1 193 . 1 1 24 24 GLU CA C 13 55.020 . . 1 . . . . 24 GLU CA . 16693 1 194 . 1 1 24 24 GLU CB C 13 23.610 . . 1 . . . . 24 GLU CB . 16693 1 195 . 1 1 24 24 GLU CG C 13 29.970 . . 1 . . . . 24 GLU CG . 16693 1 196 . 1 1 24 24 GLU N N 15 105.330 . . 1 . . . . 24 GLU N . 16693 1 197 . 1 1 25 25 VAL H H 1 7.901 . . 1 . . . . 25 VAL H . 16693 1 198 . 1 1 25 25 VAL HA H 1 4.242 . . 1 . . . . 25 VAL HA . 16693 1 199 . 1 1 25 25 VAL HB H 1 2.239 . . 1 . . . . 25 VAL HB . 16693 1 200 . 1 1 25 25 VAL HG11 H 1 0.956 . . . . . . . 25 VAL MG1 . 16693 1 201 . 1 1 25 25 VAL HG12 H 1 0.956 . . . . . . . 25 VAL MG1 . 16693 1 202 . 1 1 25 25 VAL HG13 H 1 0.956 . . . . . . . 25 VAL MG1 . 16693 1 203 . 1 1 25 25 VAL HG21 H 1 0.932 . . . . . . . 25 VAL MG2 . 16693 1 204 . 1 1 25 25 VAL HG22 H 1 0.932 . . . . . . . 25 VAL MG2 . 16693 1 205 . 1 1 25 25 VAL HG23 H 1 0.932 . . . . . . . 25 VAL MG2 . 16693 1 206 . 1 1 25 25 VAL C C 13 173.990 . . 1 . . . . 25 VAL C . 16693 1 207 . 1 1 25 25 VAL CA C 13 58.880 . . 1 . . . . 25 VAL CA . 16693 1 208 . 1 1 25 25 VAL CB C 13 31.000 . . 1 . . . . 25 VAL CB . 16693 1 209 . 1 1 25 25 VAL CG1 C 13 18.050 . . . . . . . 25 VAL CG1 . 16693 1 210 . 1 1 25 25 VAL N N 15 119.040 . . 1 . . . . 25 VAL N . 16693 1 211 . 1 1 26 26 CYS H H 1 8.465 . . 1 . . . . 26 CYS H . 16693 1 212 . 1 1 26 26 CYS HA H 1 4.980 . . 1 . . . . 26 CYS HA . 16693 1 213 . 1 1 26 26 CYS HB2 H 1 2.579 . . . . . . . 26 CYS HB2 . 16693 1 214 . 1 1 26 26 CYS HB3 H 1 2.958 . . . . . . . 26 CYS HB3 . 16693 1 215 . 1 1 26 26 CYS C C 13 172.500 . . 1 . . . . 26 CYS C . 16693 1 216 . 1 1 26 26 CYS CA C 13 51.840 . . 1 . . . . 26 CYS CA . 16693 1 217 . 1 1 26 26 CYS CB C 13 33.780 . . 1 . . . . 26 CYS CB . 16693 1 218 . 1 1 26 26 CYS N N 15 123.400 . . 1 . . . . 26 CYS N . 16693 1 219 . 1 1 27 27 LYS H H 1 9.104 . . 1 . . . . 27 LYS H . 16693 1 220 . 1 1 27 27 LYS HA H 1 4.629 . . 1 . . . . 27 LYS HA . 16693 1 221 . 1 1 27 27 LYS HB2 H 1 1.653 . . . . . . . 27 LYS HB2 . 16693 1 222 . 1 1 27 27 LYS HB3 H 1 1.769 . . . . . . . 27 LYS HB3 . 16693 1 223 . 1 1 27 27 LYS C C 13 173.990 . . 1 . . . . 27 LYS C . 16693 1 224 . 1 1 27 27 LYS CA C 13 51.850 . . 1 . . . . 27 LYS CA . 16693 1 225 . 1 1 27 27 LYS CB C 13 32.610 . . 1 . . . . 27 LYS CB . 16693 1 226 . 1 1 27 27 LYS CG C 13 21.890 . . 1 . . . . 27 LYS CG . 16693 1 227 . 1 1 27 27 LYS N N 15 128.450 . . 1 . . . . 27 LYS N . 16693 1 228 . 1 1 28 28 CYS H H 1 8.788 . . 1 . . . . 28 CYS H . 16693 1 229 . 1 1 28 28 CYS HA H 1 5.142 . . 1 . . . . 28 CYS HA . 16693 1 230 . 1 1 28 28 CYS HB2 H 1 2.639 . . . . . . . 28 CYS HB2 . 16693 1 231 . 1 1 28 28 CYS HB3 H 1 2.963 . . . . . . . 28 CYS HB3 . 16693 1 232 . 1 1 28 28 CYS C C 13 175.850 . . 1 . . . . 28 CYS C . 16693 1 233 . 1 1 28 28 CYS CA C 13 50.010 . . 1 . . . . 28 CYS CA . 16693 1 234 . 1 1 28 28 CYS CB C 13 34.660 . . 1 . . . . 28 CYS CB . 16693 1 235 . 1 1 28 28 CYS N N 15 120.180 . . 1 . . . . 28 CYS N . 16693 1 236 . 1 1 29 29 ASN H H 1 8.530 . . 1 . . . . 29 ASN H . 16693 1 237 . 1 1 29 29 ASN HA H 1 4.849 . . 1 . . . . 29 ASN HA . 16693 1 238 . 1 1 29 29 ASN HB2 H 1 2.658 . . . . . . . 29 ASN HB2 . 16693 1 239 . 1 1 29 29 ASN HB3 H 1 2.731 . . . . . . . 29 ASN HB3 . 16693 1 240 . 1 1 29 29 ASN HD21 H 1 7.608 . . . . . . . 29 ASN HD21 . 16693 1 241 . 1 1 29 29 ASN HD22 H 1 6.874 . . . . . . . 29 ASN HD22 . 16693 1 242 . 1 1 29 29 ASN C C 13 173.620 . . 1 . . . . 29 ASN C . 16693 1 243 . 1 1 29 29 ASN CA C 13 50.140 . . 1 . . . . 29 ASN CA . 16693 1 244 . 1 1 29 29 ASN CB C 13 37.780 . . 1 . . . . 29 ASN CB . 16693 1 245 . 1 1 29 29 ASN N N 15 121.400 . . 1 . . . . 29 ASN N . 16693 1 246 . 1 1 30 30 ILE H H 1 8.404 . . 1 . . . . 30 ILE H . 16693 1 247 . 1 1 30 30 ILE HA H 1 4.422 . . 1 . . . . 30 ILE HA . 16693 1 248 . 1 1 30 30 ILE HB H 1 1.865 . . 1 . . . . 30 ILE HB . 16693 1 249 . 1 1 30 30 ILE HD11 H 1 0.940 . . 1 . . . . 30 ILE MD . 16693 1 250 . 1 1 30 30 ILE HD12 H 1 0.940 . . 1 . . . . 30 ILE MD . 16693 1 251 . 1 1 30 30 ILE HD13 H 1 0.940 . . 1 . . . . 30 ILE MD . 16693 1 252 . 1 1 30 30 ILE HG12 H 1 1.179 . . . . . . . 30 ILE HG12 . 16693 1 253 . 1 1 30 30 ILE HG13 H 1 1.542 . . . . . . . 30 ILE HG13 . 16693 1 254 . 1 1 30 30 ILE C C 13 174.910 . . 1 . . . . 30 ILE C . 16693 1 255 . 1 1 30 30 ILE CA C 13 58.330 . . 1 . . . . 30 ILE CA . 16693 1 256 . 1 1 30 30 ILE CB C 13 36.380 . . 1 . . . . 30 ILE CB . 16693 1 257 . 1 1 30 30 ILE CD1 C 13 10.250 . . 1 . . . . 30 ILE CD1 . 16693 1 258 . 1 1 30 30 ILE CG1 C 13 24.470 . . 1 . . . . 30 ILE CG1 . 16693 1 259 . 1 1 30 30 ILE N N 15 119.830 . . 1 . . . . 30 ILE N . 16693 1 260 . 1 1 31 31 GLY H H 1 8.437 . . 1 . . . . 31 GLY H . 16693 1 261 . 1 1 31 31 GLY HA2 H 1 3.892 . . . . . . . 31 GLY HA2 . 16693 1 262 . 1 1 31 31 GLY HA3 H 1 3.901 . . . . . . . 31 GLY HA3 . 16693 1 263 . 1 1 31 31 GLY C C 13 174.470 . . 1 . . . . 31 GLY C . 16693 1 264 . 1 1 31 31 GLY CA C 13 42.240 . . 1 . . . . 31 GLY CA . 16693 1 265 . 1 1 31 31 GLY N N 15 110.520 . . 1 . . . . 31 GLY N . 16693 1 266 . 1 1 32 32 LYS H H 1 8.082 . . 1 . . . . 32 LYS H . 16693 1 267 . 1 1 32 32 LYS HA H 1 4.367 . . 1 . . . . 32 LYS HA . 16693 1 268 . 1 1 32 32 LYS HB2 H 1 1.714 . . . . . . . 32 LYS HB2 . 16693 1 269 . 1 1 32 32 LYS HB3 H 1 1.859 . . . . . . . 32 LYS HB3 . 16693 1 270 . 1 1 32 32 LYS C C 13 174.820 . . 1 . . . . 32 LYS C . 16693 1 271 . 1 1 32 32 LYS CA C 13 53.230 . . 1 . . . . 32 LYS CA . 16693 1 272 . 1 1 32 32 LYS CB C 13 31.110 . . 1 . . . . 32 LYS CB . 16693 1 273 . 1 1 32 32 LYS CD C 13 26.700 . . 1 . . . . 32 LYS CD . 16693 1 274 . 1 1 32 32 LYS CG C 13 21.930 . . 1 . . . . 32 LYS CG . 16693 1 275 . 1 1 32 32 LYS N N 15 118.130 . . 1 . . . . 32 LYS N . 16693 1 276 . 1 1 33 33 LYS H H 1 8.327 . . 1 . . . . 33 LYS H . 16693 1 277 . 1 1 33 33 LYS HA H 1 4.360 . . 1 . . . . 33 LYS HA . 16693 1 278 . 1 1 33 33 LYS HB2 H 1 1.725 . . . . . . . 33 LYS HB2 . 16693 1 279 . 1 1 33 33 LYS HB3 H 1 1.859 . . . . . . . 33 LYS HB3 . 16693 1 280 . 1 1 33 33 LYS C C 13 174.390 . . 1 . . . . 33 LYS C . 16693 1 281 . 1 1 33 33 LYS CA C 13 53.340 . . 1 . . . . 33 LYS CA . 16693 1 282 . 1 1 33 33 LYS CB C 13 31.020 . . 1 . . . . 33 LYS CB . 16693 1 283 . 1 1 33 33 LYS CD C 13 26.470 . . . 1 . . . 33 LYS CD . 16693 1 284 . 1 1 33 33 LYS CG C 13 22.030 . . 1 . . . . 33 LYS CG . 16693 1 285 . 1 1 33 33 LYS N N 15 120.430 . . 1 . . . . 33 LYS N . 16693 1 286 . 1 1 34 34 ASP H H 1 8.162 . . 1 . . . . 34 ASP H . 16693 1 287 . 1 1 34 34 ASP HA H 1 4.653 . . 1 . . . . 34 ASP HA . 16693 1 288 . 1 1 34 34 ASP CA C 13 49.260 . . 1 . . . . 34 ASP CA . 16693 1 289 . 1 1 34 34 ASP CB C 13 35.960 . . 1 . . . . 34 ASP CB . 16693 1 290 . 1 1 34 34 ASP N N 15 118.650 . . 1 . . . . 34 ASP N . 16693 1 stop_ save_