data_51896 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51896 _Entry.Title ; Structure of a new ShKT peptide from the sea anemone Telmatactis stephensoni: ShKT-Ts1. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-02 _Entry.Accession_date 2023-04-02 _Entry.Last_release_date 2023-04-03 _Entry.Original_release_date 2023-04-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 . _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 Karoline Sanches . . . 0000-0002-7259-6363 51896 2 Abisola Olushola-Siedoks . A. . 0000-0002-9471-8579 51896 3 Dorothy Wai . C.C. . 0000-0002-3871-9980 51896 4 Raymond Norton . S. . 0000-0001-8893-0584 51896 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51896 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 51896 '15N chemical shifts' 41 51896 '1H chemical shifts' 232 51896 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 . . 2024-01-22 2023-04-02 update BMRB 'update entry citation' 51896 1 . . 2023-10-09 2023-04-02 original author 'original release' 51896 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51896 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37794633 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure-function relationships in ShKT domain peptides: ShKT-Ts1 from the sea anemone Telmatactis stephensoni ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 92 _Citation.Journal_issue 2 _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 192 _Citation.Page_last 205 _Citation.Year 2024 _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 Karoline Sanches K. . . . 51896 1 2 Lauren Ashwood L. M. . . 51896 1 3 'Abisola Ave-Maria' Olushola-Siedoks A. A. . . 51896 1 4 Dorothy Wai . . . . 51896 1 5 Arfatur Rahman A. . . . 51896 1 6 Kashmala Shakeel K. . . . 51896 1 7 'Muhammad Umair' Naseem M. U. . . 51896 1 8 Gyorgy Panyi G. . . . 51896 1 9 Peter Prentis P. J. . . 51896 1 10 Raymond Norton R. S. . . 51896 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51896 _Assembly.ID 1 _Assembly.Name ShKT_Ts1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4229.76 _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 ShKT_Ts1 1 $entity_1 . . yes native no no . . . 51896 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 51896 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 51896 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 51896 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51896 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GACENNFSDRECERRKKDCD SSMKFRELSCPKTCGTC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_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 . 51896 1 2 . ALA . 51896 1 3 . CYS . 51896 1 4 . GLU . 51896 1 5 . ASN . 51896 1 6 . ASN . 51896 1 7 . PHE . 51896 1 8 . SER . 51896 1 9 . ASP . 51896 1 10 . ARG . 51896 1 11 . GLU . 51896 1 12 . CYS . 51896 1 13 . GLU . 51896 1 14 . ARG . 51896 1 15 . ARG . 51896 1 16 . LYS . 51896 1 17 . LYS . 51896 1 18 . ASP . 51896 1 19 . CYS . 51896 1 20 . ASP . 51896 1 21 . SER . 51896 1 22 . SER . 51896 1 23 . MET . 51896 1 24 . LYS . 51896 1 25 . PHE . 51896 1 26 . ARG . 51896 1 27 . GLU . 51896 1 28 . LEU . 51896 1 29 . SER . 51896 1 30 . CYS . 51896 1 31 . PRO . 51896 1 32 . LYS . 51896 1 33 . THR . 51896 1 34 . CYS . 51896 1 35 . GLY . 51896 1 36 . THR . 51896 1 37 . CYS . 51896 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 51896 1 . ALA 2 2 51896 1 . CYS 3 3 51896 1 . GLU 4 4 51896 1 . ASN 5 5 51896 1 . ASN 6 6 51896 1 . PHE 7 7 51896 1 . SER 8 8 51896 1 . ASP 9 9 51896 1 . ARG 10 10 51896 1 . GLU 11 11 51896 1 . CYS 12 12 51896 1 . GLU 13 13 51896 1 . ARG 14 14 51896 1 . ARG 15 15 51896 1 . LYS 16 16 51896 1 . LYS 17 17 51896 1 . ASP 18 18 51896 1 . CYS 19 19 51896 1 . ASP 20 20 51896 1 . SER 21 21 51896 1 . SER 22 22 51896 1 . MET 23 23 51896 1 . LYS 24 24 51896 1 . PHE 25 25 51896 1 . ARG 26 26 51896 1 . GLU 27 27 51896 1 . LEU 28 28 51896 1 . SER 29 29 51896 1 . CYS 30 30 51896 1 . PRO 31 31 51896 1 . LYS 32 32 51896 1 . THR 33 33 51896 1 . CYS 34 34 51896 1 . GLY 35 35 51896 1 . THR 36 36 51896 1 . CYS 37 37 51896 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51896 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2835637 organism . 'Telmatactis, T. stephensoni' 'Telmatactis stephensoni' . . Eukaryota Metazoa Telmatactis stephensoni . . . . . . . . . . . . . 51896 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51896 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET32a(+) . . . 51896 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51896 _Sample.ID 1 _Sample.Name '15N ShKT_Ts1' _Sample.Type solution _Sample.Sub_type . _Sample.Details '307 uM 15N ShKT_Ts1 pH5' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ShKT_Ts1 '[U-99% 15N]' . . 1 $entity_1 . . 307 . . uM . . . . 51896 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51896 _Sample.ID 2 _Sample.Name ShKT_Ts1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '307 uM ShKT_Ts1 pH5' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ShKT_Ts1 'natural abundance' . . 1 $entity_1 . . 307 . . uM . . . . 51896 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 51896 _Sample_condition_list.ID 1 _Sample_condition_list.Name 15N-ShKT_Ts1 _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' 0 . M 51896 1 pH 5 . pH 51896 1 pressure 1 . atm 51896 1 temperature 298 . K 51896 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 51896 _Sample_condition_list.ID 2 _Sample_condition_list.Name ShKT_Ts1 _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' 0 . M 51896 2 pH 5 . pH 51896 2 pressure 1 . atm 51896 2 temperature 298 . K 51896 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51896 _Software.ID 1 _Software.Type . _Software.Name ARIA2 _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51896 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51896 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51896 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51896 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51896 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51896 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51896 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51896 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance-III 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51896 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51896 1 2 '3D 1H-15N NOESY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51896 1 3 '3D 1H-15N TOCSY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51896 1 4 '2D 1H-1H TOCSY' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51896 1 5 '2D 1H-1H NOESY' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51896 1 6 '2D 1H-13C HSQC/HMQC' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51896 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51896 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Assign_chem_shift _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 na protons . . . . ppm 150.811 external indirect 0.251449530 . . . . . 51896 1 H 1 na protons . . . . ppm 599.743 external indirect 1 . . . . . 51896 1 N 15 na protons . . . . ppm 60.778 external indirect 0.101329118 . . . . . 51896 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51896 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ShKT_Ts1_chemical_shift _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 $chem_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' . . . 51896 1 2 '3D 1H-15N NOESY' . . . 51896 1 3 '3D 1H-15N TOCSY' . . . 51896 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 $software_1 . . 51896 1 2 $software_2 . . 51896 1 3 $software_3 . . 51896 1 4 $software_4 . . 51896 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.760 0.000 . 1 . . . . . 1 GLY HA2 . 51896 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.814 0.030 . 1 . . . . . 1 GLY HA3 . 51896 1 3 . 1 . 1 1 1 GLY CA C 13 43.329 0.000 . 1 . . . . . 1 GLY CA . 51896 1 4 . 1 . 1 2 2 ALA H H 1 8.596 0.021 . 1 . . . . . 2 ALA H . 51896 1 5 . 1 . 1 2 2 ALA HA H 1 4.306 0.008 . 1 . . . . . 2 ALA HA . 51896 1 6 . 1 . 1 2 2 ALA HB1 H 1 1.344 0.017 . 1 . . . . . 2 ALA HB1 . 51896 1 7 . 1 . 1 2 2 ALA HB2 H 1 1.344 0.017 . 1 . . . . . 2 ALA HB2 . 51896 1 8 . 1 . 1 2 2 ALA HB3 H 1 1.344 0.017 . 1 . . . . . 2 ALA HB3 . 51896 1 9 . 1 . 1 2 2 ALA CA C 13 49.705 0.000 . 1 . . . . . 2 ALA CA . 51896 1 10 . 1 . 1 2 2 ALA CB C 13 16.658 0.000 . 1 . . . . . 2 ALA CB . 51896 1 11 . 1 . 1 2 2 ALA N N 15 123.313 0.000 . 1 . . . . . 2 ALA N . 51896 1 12 . 1 . 1 3 3 CYS H H 1 8.630 0.016 . 1 . . . . . 3 CYS H . 51896 1 13 . 1 . 1 3 3 CYS HA H 1 4.826 0.009 . 1 . . . . . 3 CYS HA . 51896 1 14 . 1 . 1 3 3 CYS HB2 H 1 3.012 0.014 . 2 . . . . . 3 CYS HB2 . 51896 1 15 . 1 . 1 3 3 CYS HB3 H 1 2.875 0.012 . 2 . . . . . 3 CYS HB3 . 51896 1 16 . 1 . 1 3 3 CYS CA C 13 60.219 0.000 . 1 . . . . . 3 CYS CA . 51896 1 17 . 1 . 1 3 3 CYS CB C 13 37.357 2.264 . 1 . . . . . 3 CYS CB . 51896 1 18 . 1 . 1 3 3 CYS N N 15 120.688 0.000 . 1 . . . . . 3 CYS N . 51896 1 19 . 1 . 1 4 4 GLU H H 1 8.129 0.008 . 1 . . . . . 4 GLU H . 51896 1 20 . 1 . 1 4 4 GLU HA H 1 4.614 0.008 . 1 . . . . . 4 GLU HA . 51896 1 21 . 1 . 1 4 4 GLU HB2 H 1 1.761 0.012 . 1 . . . . . 4 GLU HB2 . 51896 1 22 . 1 . 1 4 4 GLU HB3 H 1 1.760 0.011 . 1 . . . . . 4 GLU HB3 . 51896 1 23 . 1 . 1 4 4 GLU HG2 H 1 2.248 0.002 . 2 . . . . . 4 GLU HG2 . 51896 1 24 . 1 . 1 4 4 GLU HG3 H 1 2.120 0.018 . 2 . . . . . 4 GLU HG3 . 51896 1 25 . 1 . 1 4 4 GLU CA C 13 52.595 0.000 . 1 . . . . . 4 GLU CA . 51896 1 26 . 1 . 1 4 4 GLU CB C 13 28.598 0.000 . 1 . . . . . 4 GLU CB . 51896 1 27 . 1 . 1 4 4 GLU CG C 13 33.157 0.037 . 1 . . . . . 4 GLU CG . 51896 1 28 . 1 . 1 4 4 GLU N N 15 123.956 0.000 . 1 . . . . . 4 GLU N . 51896 1 29 . 1 . 1 5 5 ASN H H 1 9.197 0.013 . 1 . . . . . 5 ASN H . 51896 1 30 . 1 . 1 5 5 ASN HA H 1 4.640 0.004 . 1 . . . . . 5 ASN HA . 51896 1 31 . 1 . 1 5 5 ASN HB2 H 1 3.236 0.018 . 2 . . . . . 5 ASN HB2 . 51896 1 32 . 1 . 1 5 5 ASN HB3 H 1 2.892 0.010 . 2 . . . . . 5 ASN HB3 . 51896 1 33 . 1 . 1 5 5 ASN HD21 H 1 8.265 0.005 . 1 . . . . . 5 ASN HD21 . 51896 1 34 . 1 . 1 5 5 ASN HD22 H 1 7.436 0.005 . 1 . . . . . 5 ASN HD22 . 51896 1 35 . 1 . 1 5 5 ASN CA C 13 50.820 0.000 . 1 . . . . . 5 ASN CA . 51896 1 36 . 1 . 1 5 5 ASN CB C 13 37.735 0.013 . 1 . . . . . 5 ASN CB . 51896 1 37 . 1 . 1 5 5 ASN N N 15 119.688 0.000 . 1 . . . . . 5 ASN N . 51896 1 38 . 1 . 1 5 5 ASN ND2 N 15 116.693 0.002 . 1 . . . . . 5 ASN ND2 . 51896 1 39 . 1 . 1 6 6 ASN H H 1 7.995 0.011 . 1 . . . . . 6 ASN H . 51896 1 40 . 1 . 1 6 6 ASN HA H 1 4.891 0.005 . 1 . . . . . 6 ASN HA . 51896 1 41 . 1 . 1 6 6 ASN HB2 H 1 2.898 0.007 . 2 . . . . . 6 ASN HB2 . 51896 1 42 . 1 . 1 6 6 ASN HB3 H 1 2.814 0.006 . 2 . . . . . 6 ASN HB3 . 51896 1 43 . 1 . 1 6 6 ASN HD21 H 1 7.744 0.009 . 1 . . . . . 6 ASN HD21 . 51896 1 44 . 1 . 1 6 6 ASN HD22 H 1 6.952 0.010 . 1 . . . . . 6 ASN HD22 . 51896 1 45 . 1 . 1 6 6 ASN CA C 13 52.222 0.000 . 1 . . . . . 6 ASN CA . 51896 1 46 . 1 . 1 6 6 ASN CB C 13 37.847 0.019 . 1 . . . . . 6 ASN CB . 51896 1 47 . 1 . 1 6 6 ASN N N 15 118.689 0.000 . 1 . . . . . 6 ASN N . 51896 1 48 . 1 . 1 6 6 ASN ND2 N 15 113.601 0.001 . 1 . . . . . 6 ASN ND2 . 51896 1 49 . 1 . 1 7 7 PHE H H 1 7.337 0.004 . 1 . . . . . 7 PHE H . 51896 1 50 . 1 . 1 7 7 PHE HA H 1 4.911 0.004 . 1 . . . . . 7 PHE HA . 51896 1 51 . 1 . 1 7 7 PHE HB2 H 1 3.237 0.014 . 1 . . . . . 7 PHE HB2 . 51896 1 52 . 1 . 1 7 7 PHE HB3 H 1 3.237 0.014 . 1 . . . . . 7 PHE HB3 . 51896 1 53 . 1 . 1 7 7 PHE HD1 H 1 7.154 0.021 . 1 . . . . . 7 PHE HD1 . 51896 1 54 . 1 . 1 7 7 PHE HD2 H 1 7.154 0.021 . 1 . . . . . 7 PHE HD2 . 51896 1 55 . 1 . 1 7 7 PHE HE1 H 1 7.404 0.034 . 1 . . . . . 7 PHE HE1 . 51896 1 56 . 1 . 1 7 7 PHE HE2 H 1 7.404 0.034 . 1 . . . . . 7 PHE HE2 . 51896 1 57 . 1 . 1 7 7 PHE HZ H 1 7.429 0.010 . 1 . . . . . 7 PHE HZ . 51896 1 58 . 1 . 1 7 7 PHE CA C 13 57.596 0.000 . 1 . . . . . 7 PHE CA . 51896 1 59 . 1 . 1 7 7 PHE CB C 13 40.477 0.000 . 1 . . . . . 7 PHE CB . 51896 1 60 . 1 . 1 7 7 PHE CD1 C 13 127.052 0.000 . 1 . . . . . 7 PHE CD1 . 51896 1 61 . 1 . 1 7 7 PHE CD2 C 13 127.052 0.000 . 1 . . . . . 7 PHE CD2 . 51896 1 62 . 1 . 1 7 7 PHE CE1 C 13 126.733 0.000 . 1 . . . . . 7 PHE CE1 . 51896 1 63 . 1 . 1 7 7 PHE CE2 C 13 126.733 0.000 . 1 . . . . . 7 PHE CE2 . 51896 1 64 . 1 . 1 7 7 PHE CZ C 13 128.752 0.000 . 1 . . . . . 7 PHE CZ . 51896 1 65 . 1 . 1 7 7 PHE N N 15 118.370 0.000 . 1 . . . . . 7 PHE N . 51896 1 66 . 1 . 1 8 8 SER H H 1 8.457 0.007 . 1 . . . . . 8 SER H . 51896 1 67 . 1 . 1 8 8 SER HA H 1 4.278 0.023 . 1 . . . . . 8 SER HA . 51896 1 68 . 1 . 1 8 8 SER HB2 H 1 4.018 0.015 . 2 . . . . . 8 SER HB2 . 51896 1 69 . 1 . 1 8 8 SER HB3 H 1 4.236 0.014 . 2 . . . . . 8 SER HB3 . 51896 1 70 . 1 . 1 8 8 SER CA C 13 55.175 0.000 . 1 . . . . . 8 SER CA . 51896 1 71 . 1 . 1 8 8 SER CB C 13 61.294 0.000 . 1 . . . . . 8 SER CB . 51896 1 72 . 1 . 1 8 8 SER N N 15 113.624 0.000 . 1 . . . . . 8 SER N . 51896 1 73 . 1 . 1 9 9 ASP H H 1 8.847 0.004 . 1 . . . . . 9 ASP H . 51896 1 74 . 1 . 1 9 9 ASP HA H 1 4.124 0.008 . 1 . . . . . 9 ASP HA . 51896 1 75 . 1 . 1 9 9 ASP HB2 H 1 2.615 0.005 . 2 . . . . . 9 ASP HB2 . 51896 1 76 . 1 . 1 9 9 ASP HB3 H 1 2.706 0.010 . 2 . . . . . 9 ASP HB3 . 51896 1 77 . 1 . 1 9 9 ASP CA C 13 56.160 0.000 . 1 . . . . . 9 ASP CA . 51896 1 78 . 1 . 1 9 9 ASP CB C 13 36.583 0.000 . 1 . . . . . 9 ASP CB . 51896 1 79 . 1 . 1 9 9 ASP N N 15 123.526 0.000 . 1 . . . . . 9 ASP N . 51896 1 80 . 1 . 1 10 10 ARG H H 1 8.322 0.008 . 1 . . . . . 10 ARG H . 51896 1 81 . 1 . 1 10 10 ARG HA H 1 4.059 0.007 . 1 . . . . . 10 ARG HA . 51896 1 82 . 1 . 1 10 10 ARG HB2 H 1 1.746 0.029 . 2 . . . . . 10 ARG HB2 . 51896 1 83 . 1 . 1 10 10 ARG HB3 H 1 1.858 0.012 . 2 . . . . . 10 ARG HB3 . 51896 1 84 . 1 . 1 10 10 ARG HG2 H 1 1.691 0.018 . 1 . . . . . 10 ARG HG2 . 51896 1 85 . 1 . 1 10 10 ARG HG3 H 1 1.692 0.018 . 1 . . . . . 10 ARG HG3 . 51896 1 86 . 1 . 1 10 10 ARG HD2 H 1 3.218 0.006 . 1 . . . . . 10 ARG HD2 . 51896 1 87 . 1 . 1 10 10 ARG HD3 H 1 3.218 0.006 . 1 . . . . . 10 ARG HD3 . 51896 1 88 . 1 . 1 10 10 ARG HE H 1 7.234 0.003 . 1 . . . . . 10 ARG HE . 51896 1 89 . 1 . 1 10 10 ARG CA C 13 56.635 0.000 . 1 . . . . . 10 ARG CA . 51896 1 90 . 1 . 1 10 10 ARG CB C 13 29.332 0.005 . 1 . . . . . 10 ARG CB . 51896 1 91 . 1 . 1 10 10 ARG CG C 13 26.926 0.000 . 1 . . . . . 10 ARG CG . 51896 1 92 . 1 . 1 10 10 ARG CD C 13 41.182 0.000 . 1 . . . . . 10 ARG CD . 51896 1 93 . 1 . 1 10 10 ARG N N 15 117.378 0.000 . 1 . . . . . 10 ARG N . 51896 1 94 . 1 . 1 10 10 ARG NE N 15 84.524 0.000 . 1 . . . . . 10 ARG NE . 51896 1 95 . 1 . 1 11 11 GLU H H 1 7.752 0.011 . 1 . . . . . 11 GLU H . 51896 1 96 . 1 . 1 11 11 GLU HA H 1 4.245 0.005 . 1 . . . . . 11 GLU HA . 51896 1 97 . 1 . 1 11 11 GLU HB2 H 1 2.053 0.010 . 1 . . . . . 11 GLU HB2 . 51896 1 98 . 1 . 1 11 11 GLU HB3 H 1 2.053 0.010 . 1 . . . . . 11 GLU HB3 . 51896 1 99 . 1 . 1 11 11 GLU HG2 H 1 2.195 0.005 . 1 . . . . . 11 GLU HG2 . 51896 1 100 . 1 . 1 11 11 GLU HG3 H 1 2.196 0.005 . 1 . . . . . 11 GLU HG3 . 51896 1 101 . 1 . 1 11 11 GLU CA C 13 54.664 0.000 . 1 . . . . . 11 GLU CA . 51896 1 102 . 1 . 1 11 11 GLU CB C 13 26.399 0.000 . 1 . . . . . 11 GLU CB . 51896 1 103 . 1 . 1 11 11 GLU CG C 13 31.199 0.000 . 1 . . . . . 11 GLU CG . 51896 1 104 . 1 . 1 11 11 GLU N N 15 122.332 0.000 . 1 . . . . . 11 GLU N . 51896 1 105 . 1 . 1 12 12 CYS H H 1 8.609 0.004 . 1 . . . . . 12 CYS H . 51896 1 106 . 1 . 1 12 12 CYS HA H 1 4.543 0.007 . 1 . . . . . 12 CYS HA . 51896 1 107 . 1 . 1 12 12 CYS HB2 H 1 2.914 0.028 . 2 . . . . . 12 CYS HB2 . 51896 1 108 . 1 . 1 12 12 CYS HB3 H 1 2.951 0.014 . 2 . . . . . 12 CYS HB3 . 51896 1 109 . 1 . 1 12 12 CYS CA C 13 52.713 0.000 . 1 . . . . . 12 CYS CA . 51896 1 110 . 1 . 1 12 12 CYS CB C 13 36.096 0.003 . 1 . . . . . 12 CYS CB . 51896 1 111 . 1 . 1 12 12 CYS N N 15 117.300 0.000 . 1 . . . . . 12 CYS N . 51896 1 112 . 1 . 1 13 13 GLU H H 1 8.379 0.004 . 1 . . . . . 13 GLU H . 51896 1 113 . 1 . 1 13 13 GLU HA H 1 3.970 0.005 . 1 . . . . . 13 GLU HA . 51896 1 114 . 1 . 1 13 13 GLU HB2 H 1 2.100 0.006 . 1 . . . . . 13 GLU HB2 . 51896 1 115 . 1 . 1 13 13 GLU HB3 H 1 2.099 0.009 . 1 . . . . . 13 GLU HB3 . 51896 1 116 . 1 . 1 13 13 GLU HG2 H 1 2.382 0.004 . 1 . . . . . 13 GLU HG2 . 51896 1 117 . 1 . 1 13 13 GLU HG3 H 1 2.380 0.006 . 1 . . . . . 13 GLU HG3 . 51896 1 118 . 1 . 1 13 13 GLU CB C 13 27.771 0.000 . 1 . . . . . 13 GLU CB . 51896 1 119 . 1 . 1 13 13 GLU CG C 13 33.286 0.000 . 1 . . . . . 13 GLU CG . 51896 1 120 . 1 . 1 13 13 GLU N N 15 116.643 0.000 . 1 . . . . . 13 GLU N . 51896 1 121 . 1 . 1 14 14 ARG H H 1 7.974 0.010 . 1 . . . . . 14 ARG H . 51896 1 122 . 1 . 1 14 14 ARG HA H 1 4.137 0.013 . 1 . . . . . 14 ARG HA . 51896 1 123 . 1 . 1 14 14 ARG HB2 H 1 2.033 0.009 . 1 . . . . . 14 ARG HB2 . 51896 1 124 . 1 . 1 14 14 ARG HB3 H 1 2.034 0.009 . 1 . . . . . 14 ARG HB3 . 51896 1 125 . 1 . 1 14 14 ARG HG2 H 1 1.694 0.019 . 2 . . . . . 14 ARG HG2 . 51896 1 126 . 1 . 1 14 14 ARG HG3 H 1 1.767 0.019 . 2 . . . . . 14 ARG HG3 . 51896 1 127 . 1 . 1 14 14 ARG HD2 H 1 3.125 0.016 . 2 . . . . . 14 ARG HD2 . 51896 1 128 . 1 . 1 14 14 ARG HD3 H 1 3.314 0.014 . 2 . . . . . 14 ARG HD3 . 51896 1 129 . 1 . 1 14 14 ARG HE H 1 7.708 0.036 . 1 . . . . . 14 ARG HE . 51896 1 130 . 1 . 1 14 14 ARG CA C 13 56.742 0.086 . 1 . . . . . 14 ARG CA . 51896 1 131 . 1 . 1 14 14 ARG CB C 13 29.948 0.000 . 1 . . . . . 14 ARG CB . 51896 1 132 . 1 . 1 14 14 ARG CG C 13 27.086 0.007 . 1 . . . . . 14 ARG CG . 51896 1 133 . 1 . 1 14 14 ARG CD C 13 40.976 0.243 . 1 . . . . . 14 ARG CD . 51896 1 134 . 1 . 1 14 14 ARG N N 15 120.693 0.000 . 1 . . . . . 14 ARG N . 51896 1 135 . 1 . 1 14 14 ARG NE N 15 83.554 0.000 . 1 . . . . . 14 ARG NE . 51896 1 136 . 1 . 1 15 15 ARG H H 1 7.768 0.010 . 1 . . . . . 15 ARG H . 51896 1 137 . 1 . 1 15 15 ARG HA H 1 4.402 0.016 . 1 . . . . . 15 ARG HA . 51896 1 138 . 1 . 1 15 15 ARG HB2 H 1 2.459 0.010 . 1 . . . . . 15 ARG HB2 . 51896 1 139 . 1 . 1 15 15 ARG HB3 H 1 2.459 0.011 . 1 . . . . . 15 ARG HB3 . 51896 1 140 . 1 . 1 15 15 ARG HG2 H 1 1.792 0.021 . 2 . . . . . 15 ARG HG2 . 51896 1 141 . 1 . 1 15 15 ARG HG3 H 1 1.541 0.010 . 2 . . . . . 15 ARG HG3 . 51896 1 142 . 1 . 1 15 15 ARG HD2 H 1 3.049 0.016 . 2 . . . . . 15 ARG HD2 . 51896 1 143 . 1 . 1 15 15 ARG HD3 H 1 3.331 0.001 . 2 . . . . . 15 ARG HD3 . 51896 1 144 . 1 . 1 15 15 ARG HE H 1 7.305 0.012 . 1 . . . . . 15 ARG HE . 51896 1 145 . 1 . 1 15 15 ARG CB C 13 28.380 0.000 . 1 . . . . . 15 ARG CB . 51896 1 146 . 1 . 1 15 15 ARG CG C 13 24.283 0.030 . 1 . . . . . 15 ARG CG . 51896 1 147 . 1 . 1 15 15 ARG CD C 13 41.771 0.012 . 1 . . . . . 15 ARG CD . 51896 1 148 . 1 . 1 15 15 ARG N N 15 117.043 0.000 . 1 . . . . . 15 ARG N . 51896 1 149 . 1 . 1 15 15 ARG NE N 15 84.627 0.000 . 1 . . . . . 15 ARG NE . 51896 1 150 . 1 . 1 16 16 LYS H H 1 7.069 0.006 . 1 . . . . . 16 LYS H . 51896 1 151 . 1 . 1 16 16 LYS HA H 1 4.201 0.004 . 1 . . . . . 16 LYS HA . 51896 1 152 . 1 . 1 16 16 LYS HG2 H 1 1.764 0.009 . 2 . . . . . 16 LYS HG2 . 51896 1 153 . 1 . 1 16 16 LYS HG3 H 1 1.586 0.002 . 2 . . . . . 16 LYS HG3 . 51896 1 154 . 1 . 1 16 16 LYS HD2 H 1 2.005 0.022 . 2 . . . . . 16 LYS HD2 . 51896 1 155 . 1 . 1 16 16 LYS HD3 H 1 1.975 0.019 . 2 . . . . . 16 LYS HD3 . 51896 1 156 . 1 . 1 16 16 LYS HE2 H 1 3.019 0.011 . 1 . . . . . 16 LYS HE2 . 51896 1 157 . 1 . 1 16 16 LYS HE3 H 1 3.019 0.010 . 1 . . . . . 16 LYS HE3 . 51896 1 158 . 1 . 1 16 16 LYS CA C 13 57.386 0.000 . 1 . . . . . 16 LYS CA . 51896 1 159 . 1 . 1 16 16 LYS CG C 13 25.198 0.000 . 1 . . . . . 16 LYS CG . 51896 1 160 . 1 . 1 16 16 LYS CD C 13 27.693 0.003 . 1 . . . . . 16 LYS CD . 51896 1 161 . 1 . 1 16 16 LYS CE C 13 39.407 0.000 . 1 . . . . . 16 LYS CE . 51896 1 162 . 1 . 1 16 16 LYS N N 15 119.603 0.000 . 1 . . . . . 16 LYS N . 51896 1 163 . 1 . 1 17 17 LYS H H 1 8.641 0.007 . 1 . . . . . 17 LYS H . 51896 1 164 . 1 . 1 17 17 LYS HA H 1 4.146 0.005 . 1 . . . . . 17 LYS HA . 51896 1 165 . 1 . 1 17 17 LYS HB2 H 1 1.673 0.022 . 1 . . . . . 17 LYS HB2 . 51896 1 166 . 1 . 1 17 17 LYS HB3 H 1 1.671 0.022 . 1 . . . . . 17 LYS HB3 . 51896 1 167 . 1 . 1 17 17 LYS HG2 H 1 1.443 0.021 . 2 . . . . . 17 LYS HG2 . 51896 1 168 . 1 . 1 17 17 LYS HG3 H 1 1.412 0.027 . 2 . . . . . 17 LYS HG3 . 51896 1 169 . 1 . 1 17 17 LYS HD2 H 1 1.769 0.015 . 1 . . . . . 17 LYS HD2 . 51896 1 170 . 1 . 1 17 17 LYS HD3 H 1 1.768 0.015 . 1 . . . . . 17 LYS HD3 . 51896 1 171 . 1 . 1 17 17 LYS HE2 H 1 2.982 0.011 . 1 . . . . . 17 LYS HE2 . 51896 1 172 . 1 . 1 17 17 LYS HE3 H 1 2.978 0.005 . 1 . . . . . 17 LYS HE3 . 51896 1 173 . 1 . 1 17 17 LYS HZ1 H 1 7.072 0.003 . 1 . . . . . 17 LYS HZ1 . 51896 1 174 . 1 . 1 17 17 LYS HZ2 H 1 7.072 0.003 . 1 . . . . . 17 LYS HZ2 . 51896 1 175 . 1 . 1 17 17 LYS HZ3 H 1 7.072 0.003 . 1 . . . . . 17 LYS HZ3 . 51896 1 176 . 1 . 1 17 17 LYS CB C 13 39.300 0.000 . 1 . . . . . 17 LYS CB . 51896 1 177 . 1 . 1 17 17 LYS CG C 13 21.853 0.010 . 1 . . . . . 17 LYS CG . 51896 1 178 . 1 . 1 17 17 LYS CD C 13 29.599 0.000 . 1 . . . . . 17 LYS CD . 51896 1 179 . 1 . 1 17 17 LYS CE C 13 41.925 0.000 . 1 . . . . . 17 LYS CE . 51896 1 180 . 1 . 1 17 17 LYS N N 15 120.565 0.000 . 1 . . . . . 17 LYS N . 51896 1 181 . 1 . 1 18 18 ASP H H 1 8.594 0.037 . 1 . . . . . 18 ASP H . 51896 1 182 . 1 . 1 18 18 ASP HA H 1 4.386 0.010 . 1 . . . . . 18 ASP HA . 51896 1 183 . 1 . 1 18 18 ASP HB2 H 1 1.783 0.023 . 2 . . . . . 18 ASP HB2 . 51896 1 184 . 1 . 1 18 18 ASP HB3 H 1 1.633 0.024 . 2 . . . . . 18 ASP HB3 . 51896 1 185 . 1 . 1 18 18 ASP CB C 13 40.580 0.000 . 1 . . . . . 18 ASP CB . 51896 1 186 . 1 . 1 18 18 ASP N N 15 121.129 0.000 . 1 . . . . . 18 ASP N . 51896 1 187 . 1 . 1 19 19 CYS H H 1 8.004 0.012 . 1 . . . . . 19 CYS H . 51896 1 188 . 1 . 1 19 19 CYS HA H 1 4.415 0.015 . 1 . . . . . 19 CYS HA . 51896 1 189 . 1 . 1 19 19 CYS HB2 H 1 3.026 0.013 . 2 . . . . . 19 CYS HB2 . 51896 1 190 . 1 . 1 19 19 CYS HB3 H 1 3.340 0.005 . 2 . . . . . 19 CYS HB3 . 51896 1 191 . 1 . 1 19 19 CYS CA C 13 55.160 0.000 . 1 . . . . . 19 CYS CA . 51896 1 192 . 1 . 1 19 19 CYS CB C 13 34.515 0.011 . 1 . . . . . 19 CYS CB . 51896 1 193 . 1 . 1 19 19 CYS N N 15 117.973 0.000 . 1 . . . . . 19 CYS N . 51896 1 194 . 1 . 1 20 20 ASP H H 1 7.664 0.009 . 1 . . . . . 20 ASP H . 51896 1 195 . 1 . 1 20 20 ASP HA H 1 4.607 0.002 . 1 . . . . . 20 ASP HA . 51896 1 196 . 1 . 1 20 20 ASP HB2 H 1 2.672 0.007 . 2 . . . . . 20 ASP HB2 . 51896 1 197 . 1 . 1 20 20 ASP HB3 H 1 2.784 0.012 . 2 . . . . . 20 ASP HB3 . 51896 1 198 . 1 . 1 20 20 ASP CA C 13 55.803 0.000 . 1 . . . . . 20 ASP CA . 51896 1 199 . 1 . 1 20 20 ASP CB C 13 38.262 0.005 . 1 . . . . . 20 ASP CB . 51896 1 200 . 1 . 1 20 20 ASP N N 15 113.870 0.000 . 1 . . . . . 20 ASP N . 51896 1 201 . 1 . 1 21 21 SER H H 1 7.403 0.008 . 1 . . . . . 21 SER H . 51896 1 202 . 1 . 1 21 21 SER HA H 1 4.604 0.005 . 1 . . . . . 21 SER HA . 51896 1 203 . 1 . 1 21 21 SER HB2 H 1 3.907 0.006 . 2 . . . . . 21 SER HB2 . 51896 1 204 . 1 . 1 21 21 SER HB3 H 1 3.744 0.009 . 2 . . . . . 21 SER HB3 . 51896 1 205 . 1 . 1 21 21 SER CA C 13 51.416 0.000 . 1 . . . . . 21 SER CA . 51896 1 206 . 1 . 1 21 21 SER CB C 13 61.981 0.003 . 1 . . . . . 21 SER CB . 51896 1 207 . 1 . 1 21 21 SER N N 15 116.561 0.000 . 1 . . . . . 21 SER N . 51896 1 208 . 1 . 1 22 22 SER H H 1 7.515 0.012 . 1 . . . . . 22 SER H . 51896 1 209 . 1 . 1 22 22 SER HA H 1 4.936 0.004 . 1 . . . . . 22 SER HA . 51896 1 210 . 1 . 1 22 22 SER HB2 H 1 3.899 0.006 . 1 . . . . . 22 SER HB2 . 51896 1 211 . 1 . 1 22 22 SER HB3 H 1 3.900 0.007 . 1 . . . . . 22 SER HB3 . 51896 1 212 . 1 . 1 22 22 SER CA C 13 59.363 0.000 . 1 . . . . . 22 SER CA . 51896 1 213 . 1 . 1 22 22 SER CB C 13 60.109 0.000 . 1 . . . . . 22 SER CB . 51896 1 214 . 1 . 1 22 22 SER N N 15 115.894 0.000 . 1 . . . . . 22 SER N . 51896 1 215 . 1 . 1 23 23 MET H H 1 8.977 0.001 . 1 . . . . . 23 MET H . 51896 1 216 . 1 . 1 23 23 MET HA H 1 4.115 0.007 . 1 . . . . . 23 MET HA . 51896 1 217 . 1 . 1 23 23 MET HB2 H 1 2.052 0.010 . 2 . . . . . 23 MET HB2 . 51896 1 218 . 1 . 1 23 23 MET HB3 H 1 2.129 0.007 . 2 . . . . . 23 MET HB3 . 51896 1 219 . 1 . 1 23 23 MET HG2 H 1 2.600 0.017 . 2 . . . . . 23 MET HG2 . 51896 1 220 . 1 . 1 23 23 MET HG3 H 1 2.503 0.022 . 2 . . . . . 23 MET HG3 . 51896 1 221 . 1 . 1 23 23 MET HE1 H 1 2.062 0.018 . 1 . . . . . 23 MET HE1 . 51896 1 222 . 1 . 1 23 23 MET HE2 H 1 2.062 0.018 . 1 . . . . . 23 MET HE2 . 51896 1 223 . 1 . 1 23 23 MET HE3 H 1 2.062 0.018 . 1 . . . . . 23 MET HE3 . 51896 1 224 . 1 . 1 23 23 MET CA C 13 55.541 0.000 . 1 . . . . . 23 MET CA . 51896 1 225 . 1 . 1 23 23 MET CB C 13 29.185 0.005 . 1 . . . . . 23 MET CB . 51896 1 226 . 1 . 1 23 23 MET CG C 13 29.195 0.021 . 1 . . . . . 23 MET CG . 51896 1 227 . 1 . 1 23 23 MET CE C 13 14.327 0.000 . 1 . . . . . 23 MET CE . 51896 1 228 . 1 . 1 23 23 MET N N 15 130.367 0.000 . 1 . . . . . 23 MET N . 51896 1 229 . 1 . 1 24 24 LYS H H 1 8.446 0.005 . 1 . . . . . 24 LYS H . 51896 1 230 . 1 . 1 24 24 LYS HA H 1 3.999 0.010 . 1 . . . . . 24 LYS HA . 51896 1 231 . 1 . 1 24 24 LYS HB2 H 1 1.855 0.011 . 1 . . . . . 24 LYS HB2 . 51896 1 232 . 1 . 1 24 24 LYS HB3 H 1 1.854 0.012 . 1 . . . . . 24 LYS HB3 . 51896 1 233 . 1 . 1 24 24 LYS HG2 H 1 1.360 0.001 . 2 . . . . . 24 LYS HG2 . 51896 1 234 . 1 . 1 24 24 LYS HG3 H 1 1.518 0.014 . 2 . . . . . 24 LYS HG3 . 51896 1 235 . 1 . 1 24 24 LYS HD2 H 1 1.688 0.007 . 1 . . . . . 24 LYS HD2 . 51896 1 236 . 1 . 1 24 24 LYS HD3 H 1 1.687 0.007 . 1 . . . . . 24 LYS HD3 . 51896 1 237 . 1 . 1 24 24 LYS HE2 H 1 2.949 0.011 . 1 . . . . . 24 LYS HE2 . 51896 1 238 . 1 . 1 24 24 LYS HE3 H 1 2.949 0.011 . 1 . . . . . 24 LYS HE3 . 51896 1 239 . 1 . 1 24 24 LYS CA C 13 56.834 0.017 . 1 . . . . . 24 LYS CA . 51896 1 240 . 1 . 1 24 24 LYS CB C 13 29.662 0.000 . 1 . . . . . 24 LYS CB . 51896 1 241 . 1 . 1 24 24 LYS CG C 13 22.590 0.018 . 1 . . . . . 24 LYS CG . 51896 1 242 . 1 . 1 24 24 LYS CD C 13 27.601 0.000 . 1 . . . . . 24 LYS CD . 51896 1 243 . 1 . 1 24 24 LYS CE C 13 39.934 0.000 . 1 . . . . . 24 LYS CE . 51896 1 244 . 1 . 1 24 24 LYS N N 15 113.830 0.000 . 1 . . . . . 24 LYS N . 51896 1 245 . 1 . 1 25 25 PHE H H 1 7.937 0.009 . 1 . . . . . 25 PHE H . 51896 1 246 . 1 . 1 25 25 PHE HA H 1 3.923 0.015 . 1 . . . . . 25 PHE HA . 51896 1 247 . 1 . 1 25 25 PHE HB2 H 1 3.087 0.023 . 2 . . . . . 25 PHE HB2 . 51896 1 248 . 1 . 1 25 25 PHE HB3 H 1 3.142 0.013 . 2 . . . . . 25 PHE HB3 . 51896 1 249 . 1 . 1 25 25 PHE HD1 H 1 6.967 0.006 . 1 . . . . . 25 PHE HD1 . 51896 1 250 . 1 . 1 25 25 PHE HD2 H 1 6.967 0.006 . 1 . . . . . 25 PHE HD2 . 51896 1 251 . 1 . 1 25 25 PHE HE1 H 1 7.412 0.016 . 1 . . . . . 25 PHE HE1 . 51896 1 252 . 1 . 1 25 25 PHE HE2 H 1 7.412 0.016 . 1 . . . . . 25 PHE HE2 . 51896 1 253 . 1 . 1 25 25 PHE HZ H 1 7.169 0.016 . 1 . . . . . 25 PHE HZ . 51896 1 254 . 1 . 1 25 25 PHE CA C 13 58.703 0.000 . 1 . . . . . 25 PHE CA . 51896 1 255 . 1 . 1 25 25 PHE CB C 13 36.727 0.005 . 1 . . . . . 25 PHE CB . 51896 1 256 . 1 . 1 25 25 PHE CD1 C 13 128.506 0.000 . 1 . . . . . 25 PHE CD1 . 51896 1 257 . 1 . 1 25 25 PHE CD2 C 13 128.506 0.000 . 1 . . . . . 25 PHE CD2 . 51896 1 258 . 1 . 1 25 25 PHE CE1 C 13 128.732 0.000 . 1 . . . . . 25 PHE CE1 . 51896 1 259 . 1 . 1 25 25 PHE CE2 C 13 128.732 0.000 . 1 . . . . . 25 PHE CE2 . 51896 1 260 . 1 . 1 25 25 PHE CZ C 13 128.175 0.000 . 1 . . . . . 25 PHE CZ . 51896 1 261 . 1 . 1 25 25 PHE N N 15 120.927 0.000 . 1 . . . . . 25 PHE N . 51896 1 262 . 1 . 1 26 26 ARG H H 1 8.056 0.005 . 1 . . . . . 26 ARG H . 51896 1 263 . 1 . 1 26 26 ARG HA H 1 4.202 0.004 . 1 . . . . . 26 ARG HA . 51896 1 264 . 1 . 1 26 26 ARG HB2 H 1 1.972 0.007 . 2 . . . . . 26 ARG HB2 . 51896 1 265 . 1 . 1 26 26 ARG HB3 H 1 2.115 0.005 . 2 . . . . . 26 ARG HB3 . 51896 1 266 . 1 . 1 26 26 ARG HG2 H 1 1.643 0.013 . 1 . . . . . 26 ARG HG2 . 51896 1 267 . 1 . 1 26 26 ARG HG3 H 1 1.643 0.014 . 1 . . . . . 26 ARG HG3 . 51896 1 268 . 1 . 1 26 26 ARG HD2 H 1 3.273 0.010 . 2 . . . . . 26 ARG HD2 . 51896 1 269 . 1 . 1 26 26 ARG HD3 H 1 3.465 0.007 . 2 . . . . . 26 ARG HD3 . 51896 1 270 . 1 . 1 26 26 ARG HE H 1 7.435 0.021 . 1 . . . . . 26 ARG HE . 51896 1 271 . 1 . 1 26 26 ARG CA C 13 55.540 0.000 . 1 . . . . . 26 ARG CA . 51896 1 272 . 1 . 1 26 26 ARG CB C 13 29.549 0.005 . 1 . . . . . 26 ARG CB . 51896 1 273 . 1 . 1 26 26 ARG CG C 13 26.507 0.000 . 1 . . . . . 26 ARG CG . 51896 1 274 . 1 . 1 26 26 ARG CD C 13 40.794 0.001 . 1 . . . . . 26 ARG CD . 51896 1 275 . 1 . 1 26 26 ARG N N 15 114.691 0.000 . 1 . . . . . 26 ARG N . 51896 1 276 . 1 . 1 26 26 ARG NE N 15 84.923 0.000 . 1 . . . . . 26 ARG NE . 51896 1 277 . 1 . 1 27 27 GLU H H 1 8.252 0.009 . 1 . . . . . 27 GLU H . 51896 1 278 . 1 . 1 27 27 GLU HA H 1 4.277 0.019 . 1 . . . . . 27 GLU HA . 51896 1 279 . 1 . 1 27 27 GLU HB2 H 1 2.000 0.021 . 2 . . . . . 27 GLU HB2 . 51896 1 280 . 1 . 1 27 27 GLU HB3 H 1 2.050 0.015 . 2 . . . . . 27 GLU HB3 . 51896 1 281 . 1 . 1 27 27 GLU HG2 H 1 2.370 0.010 . 2 . . . . . 27 GLU HG2 . 51896 1 282 . 1 . 1 27 27 GLU HG3 H 1 2.545 0.015 . 2 . . . . . 27 GLU HG3 . 51896 1 283 . 1 . 1 27 27 GLU CA C 13 55.979 0.000 . 1 . . . . . 27 GLU CA . 51896 1 284 . 1 . 1 27 27 GLU CB C 13 29.549 0.013 . 1 . . . . . 27 GLU CB . 51896 1 285 . 1 . 1 27 27 GLU CG C 13 32.773 0.126 . 1 . . . . . 27 GLU CG . 51896 1 286 . 1 . 1 27 27 GLU N N 15 115.520 0.000 . 1 . . . . . 27 GLU N . 51896 1 287 . 1 . 1 28 28 LEU H H 1 8.142 0.015 . 1 . . . . . 28 LEU H . 51896 1 288 . 1 . 1 28 28 LEU HA H 1 4.534 0.007 . 1 . . . . . 28 LEU HA . 51896 1 289 . 1 . 1 28 28 LEU HB2 H 1 1.540 0.009 . 1 . . . . . 28 LEU HB2 . 51896 1 290 . 1 . 1 28 28 LEU HB3 H 1 1.540 0.009 . 1 . . . . . 28 LEU HB3 . 51896 1 291 . 1 . 1 28 28 LEU HG H 1 1.836 0.019 . 1 . . . . . 28 LEU HG . 51896 1 292 . 1 . 1 28 28 LEU HD11 H 1 0.808 0.005 . 2 . . . . . 28 LEU HD11 . 51896 1 293 . 1 . 1 28 28 LEU HD12 H 1 0.808 0.005 . 2 . . . . . 28 LEU HD12 . 51896 1 294 . 1 . 1 28 28 LEU HD13 H 1 0.808 0.005 . 2 . . . . . 28 LEU HD13 . 51896 1 295 . 1 . 1 28 28 LEU HD21 H 1 0.885 0.006 . 2 . . . . . 28 LEU HD21 . 51896 1 296 . 1 . 1 28 28 LEU HD22 H 1 0.885 0.006 . 2 . . . . . 28 LEU HD22 . 51896 1 297 . 1 . 1 28 28 LEU HD23 H 1 0.885 0.006 . 2 . . . . . 28 LEU HD23 . 51896 1 298 . 1 . 1 28 28 LEU CA C 13 52.936 0.000 . 1 . . . . . 28 LEU CA . 51896 1 299 . 1 . 1 28 28 LEU CB C 13 39.023 1.135 . 1 . . . . . 28 LEU CB . 51896 1 300 . 1 . 1 28 28 LEU CG C 13 27.360 0.000 . 1 . . . . . 28 LEU CG . 51896 1 301 . 1 . 1 28 28 LEU CD1 C 13 20.419 0.000 . 2 . . . . . 28 LEU CD1 . 51896 1 302 . 1 . 1 28 28 LEU CD2 C 13 22.293 0.000 . 2 . . . . . 28 LEU CD2 . 51896 1 303 . 1 . 1 28 28 LEU N N 15 116.681 0.128 . 1 . . . . . 28 LEU N . 51896 1 304 . 1 . 1 29 29 SER H H 1 7.692 0.007 . 1 . . . . . 29 SER H . 51896 1 305 . 1 . 1 29 29 SER HA H 1 3.969 0.022 . 1 . . . . . 29 SER HA . 51896 1 306 . 1 . 1 29 29 SER HB2 H 1 2.380 0.010 . 2 . . . . . 29 SER HB2 . 51896 1 307 . 1 . 1 29 29 SER HB3 H 1 3.063 0.018 . 2 . . . . . 29 SER HB3 . 51896 1 308 . 1 . 1 29 29 SER CA C 13 58.903 0.000 . 1 . . . . . 29 SER CA . 51896 1 309 . 1 . 1 29 29 SER CB C 13 58.936 0.002 . 1 . . . . . 29 SER CB . 51896 1 310 . 1 . 1 29 29 SER N N 15 115.417 0.000 . 1 . . . . . 29 SER N . 51896 1 311 . 1 . 1 30 30 CYS H H 1 8.159 0.015 . 1 . . . . . 30 CYS H . 51896 1 312 . 1 . 1 30 30 CYS HA H 1 5.253 0.009 . 1 . . . . . 30 CYS HA . 51896 1 313 . 1 . 1 30 30 CYS HB2 H 1 1.538 0.010 . 2 . . . . . 30 CYS HB2 . 51896 1 314 . 1 . 1 30 30 CYS HB3 H 1 2.739 0.008 . 2 . . . . . 30 CYS HB3 . 51896 1 315 . 1 . 1 30 30 CYS CA C 13 50.912 0.000 . 1 . . . . . 30 CYS CA . 51896 1 316 . 1 . 1 30 30 CYS CB C 13 38.264 0.002 . 1 . . . . . 30 CYS CB . 51896 1 317 . 1 . 1 30 30 CYS N N 15 118.819 0.000 . 1 . . . . . 30 CYS N . 51896 1 318 . 1 . 1 31 31 PRO HA H 1 4.531 0.010 . 1 . . . . . 31 PRO HA . 51896 1 319 . 1 . 1 31 31 PRO HB2 H 1 2.029 0.008 . 2 . . . . . 31 PRO HB2 . 51896 1 320 . 1 . 1 31 31 PRO HB3 H 1 1.942 0.012 . 2 . . . . . 31 PRO HB3 . 51896 1 321 . 1 . 1 31 31 PRO HG2 H 1 1.799 0.018 . 2 . . . . . 31 PRO HG2 . 51896 1 322 . 1 . 1 31 31 PRO HG3 H 1 1.945 0.015 . 2 . . . . . 31 PRO HG3 . 51896 1 323 . 1 . 1 31 31 PRO HD2 H 1 2.883 0.013 . 2 . . . . . 31 PRO HD2 . 51896 1 324 . 1 . 1 31 31 PRO HD3 H 1 3.476 0.013 . 2 . . . . . 31 PRO HD3 . 51896 1 325 . 1 . 1 31 31 PRO CA C 13 62.674 0.000 . 1 . . . . . 31 PRO CA . 51896 1 326 . 1 . 1 31 31 PRO CB C 13 24.831 0.023 . 1 . . . . . 31 PRO CB . 51896 1 327 . 1 . 1 31 31 PRO CG C 13 28.653 0.021 . 1 . . . . . 31 PRO CG . 51896 1 328 . 1 . 1 31 31 PRO CD C 13 47.729 0.002 . 1 . . . . . 31 PRO CD . 51896 1 329 . 1 . 1 32 32 LYS H H 1 6.881 0.011 . 1 . . . . . 32 LYS H . 51896 1 330 . 1 . 1 32 32 LYS HA H 1 4.080 0.017 . 1 . . . . . 32 LYS HA . 51896 1 331 . 1 . 1 32 32 LYS HB2 H 1 1.754 0.023 . 2 . . . . . 32 LYS HB2 . 51896 1 332 . 1 . 1 32 32 LYS HB3 H 1 1.614 0.012 . 2 . . . . . 32 LYS HB3 . 51896 1 333 . 1 . 1 32 32 LYS HG2 H 1 1.145 0.009 . 2 . . . . . 32 LYS HG2 . 51896 1 334 . 1 . 1 32 32 LYS HG3 H 1 1.389 0.004 . 2 . . . . . 32 LYS HG3 . 51896 1 335 . 1 . 1 32 32 LYS HD2 H 1 1.284 0.006 . 2 . . . . . 32 LYS HD2 . 51896 1 336 . 1 . 1 32 32 LYS HD3 H 1 1.471 0.010 . 2 . . . . . 32 LYS HD3 . 51896 1 337 . 1 . 1 32 32 LYS HE2 H 1 2.982 0.023 . 2 . . . . . 32 LYS HE2 . 51896 1 338 . 1 . 1 32 32 LYS HE3 H 1 2.884 0.016 . 2 . . . . . 32 LYS HE3 . 51896 1 339 . 1 . 1 32 32 LYS CA C 13 56.296 0.000 . 1 . . . . . 32 LYS CA . 51896 1 340 . 1 . 1 32 32 LYS CB C 13 35.210 0.021 . 1 . . . . . 32 LYS CB . 51896 1 341 . 1 . 1 32 32 LYS CG C 13 22.035 0.035 . 1 . . . . . 32 LYS CG . 51896 1 342 . 1 . 1 32 32 LYS CD C 13 29.426 0.002 . 1 . . . . . 32 LYS CD . 51896 1 343 . 1 . 1 32 32 LYS CE C 13 39.699 0.003 . 1 . . . . . 32 LYS CE . 51896 1 344 . 1 . 1 32 32 LYS N N 15 117.826 0.000 . 1 . . . . . 32 LYS N . 51896 1 345 . 1 . 1 33 33 THR H H 1 8.394 0.007 . 1 . . . . . 33 THR H . 51896 1 346 . 1 . 1 33 33 THR HA H 1 3.916 0.003 . 1 . . . . . 33 THR HA . 51896 1 347 . 1 . 1 33 33 THR HB H 1 3.703 0.005 . 1 . . . . . 33 THR HB . 51896 1 348 . 1 . 1 33 33 THR HG21 H 1 1.155 0.004 . 1 . . . . . 33 THR HG21 . 51896 1 349 . 1 . 1 33 33 THR HG22 H 1 1.155 0.004 . 1 . . . . . 33 THR HG22 . 51896 1 350 . 1 . 1 33 33 THR HG23 H 1 1.155 0.004 . 1 . . . . . 33 THR HG23 . 51896 1 351 . 1 . 1 33 33 THR CA C 13 64.639 0.000 . 1 . . . . . 33 THR CA . 51896 1 352 . 1 . 1 33 33 THR CB C 13 66.831 0.000 . 1 . . . . . 33 THR CB . 51896 1 353 . 1 . 1 33 33 THR CG2 C 13 18.804 0.000 . 1 . . . . . 33 THR CG2 . 51896 1 354 . 1 . 1 33 33 THR N N 15 120.668 0.000 . 1 . . . . . 33 THR N . 51896 1 355 . 1 . 1 34 34 CYS H H 1 8.489 0.006 . 1 . . . . . 34 CYS H . 51896 1 356 . 1 . 1 34 34 CYS HA H 1 4.860 0.014 . 1 . . . . . 34 CYS HA . 51896 1 357 . 1 . 1 34 34 CYS HB2 H 1 2.798 0.013 . 2 . . . . . 34 CYS HB2 . 51896 1 358 . 1 . 1 34 34 CYS HB3 H 1 3.391 0.013 . 2 . . . . . 34 CYS HB3 . 51896 1 359 . 1 . 1 34 34 CYS CA C 13 59.700 0.000 . 1 . . . . . 34 CYS CA . 51896 1 360 . 1 . 1 34 34 CYS CB C 13 33.052 0.004 . 1 . . . . . 34 CYS CB . 51896 1 361 . 1 . 1 34 34 CYS N N 15 113.601 0.000 . 1 . . . . . 34 CYS N . 51896 1 362 . 1 . 1 35 35 GLY H H 1 7.796 0.009 . 1 . . . . . 35 GLY H . 51896 1 363 . 1 . 1 35 35 GLY HA2 H 1 4.074 0.010 . 1 . . . . . 35 GLY HA2 . 51896 1 364 . 1 . 1 35 35 GLY HA3 H 1 4.074 0.011 . 1 . . . . . 35 GLY HA3 . 51896 1 365 . 1 . 1 35 35 GLY CA C 13 43.881 0.000 . 1 . . . . . 35 GLY CA . 51896 1 366 . 1 . 1 35 35 GLY N N 15 109.359 0.000 . 1 . . . . . 35 GLY N . 51896 1 367 . 1 . 1 36 36 THR H H 1 8.762 0.006 . 1 . . . . . 36 THR H . 51896 1 368 . 1 . 1 36 36 THR HA H 1 4.146 0.018 . 1 . . . . . 36 THR HA . 51896 1 369 . 1 . 1 36 36 THR HB H 1 4.330 0.003 . 1 . . . . . 36 THR HB . 51896 1 370 . 1 . 1 36 36 THR HG21 H 1 1.120 0.016 . 1 . . . . . 36 THR HG21 . 51896 1 371 . 1 . 1 36 36 THR HG22 H 1 1.120 0.016 . 1 . . . . . 36 THR HG22 . 51896 1 372 . 1 . 1 36 36 THR HG23 H 1 1.120 0.016 . 1 . . . . . 36 THR HG23 . 51896 1 373 . 1 . 1 36 36 THR CA C 13 59.902 0.000 . 1 . . . . . 36 THR CA . 51896 1 374 . 1 . 1 36 36 THR CB C 13 65.831 0.000 . 1 . . . . . 36 THR CB . 51896 1 375 . 1 . 1 36 36 THR CG2 C 13 20.178 0.000 . 1 . . . . . 36 THR CG2 . 51896 1 376 . 1 . 1 36 36 THR N N 15 115.026 0.000 . 1 . . . . . 36 THR N . 51896 1 377 . 1 . 1 37 37 CYS H H 1 7.537 0.008 . 1 . . . . . 37 CYS H . 51896 1 378 . 1 . 1 37 37 CYS HA H 1 4.399 0.010 . 1 . . . . . 37 CYS HA . 51896 1 379 . 1 . 1 37 37 CYS HB2 H 1 3.428 0.011 . 2 . . . . . 37 CYS HB2 . 51896 1 380 . 1 . 1 37 37 CYS HB3 H 1 2.894 0.010 . 2 . . . . . 37 CYS HB3 . 51896 1 381 . 1 . 1 37 37 CYS CA C 13 53.054 0.000 . 1 . . . . . 37 CYS CA . 51896 1 382 . 1 . 1 37 37 CYS CB C 13 36.332 0.106 . 1 . . . . . 37 CYS CB . 51896 1 383 . 1 . 1 37 37 CYS N N 15 121.523 0.000 . 1 . . . . . 37 CYS N . 51896 1 stop_ save_