data_25753 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25753 _Entry.Title ; NMR Structure of sweeter mutant (D40K) of sweet protein Brazzein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-13 _Entry.Accession_date 2015-08-13 _Entry.Last_release_date 2016-08-15 _Entry.Original_release_date 2016-08-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Kiran Singarapu . K. . . 25753 2 Marco Tonelli . . . . 25753 3 John Markley . L. . . 25753 4 Fariba Assadi-Porter . . . . 25753 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' . 25753 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Brazzein . 25753 'Sweet protein' . 25753 'Sweeter mutant D40K' . 25753 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25753 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 156 25753 '15N chemical shifts' 57 25753 '1H chemical shifts' 349 25753 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-08-15 . original BMRB . 25753 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25755 'non-sweet mutant (ins18RI19) of sweet protein Brazzein' 25753 PDB 2N66 'BMRB Entry Tracking System' 25753 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25753 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Structure of sweeter mutant (D40K) of sweet protein Brazzein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Kiran Singarapu . K. . . 25753 1 2 Marco Tonelli . . . . 25753 1 3 John Markley . L. . . 25753 1 4 Fariba Assadi-Porter . . . . 25753 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25753 _Assembly.ID 1 _Assembly.Name 'sweeter mutant (D40K) of sweet protein Brazzein' _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 entity 1 $entity A . yes native no no . . . 25753 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25753 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QDKCKKVYENYPVSKCQLAN QCNYDCKLDKHARSGECFYK EKRNLQCICDYCEY ; _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 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6522.477 _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 1 GLN . 25753 1 2 2 ASP . 25753 1 3 3 LYS . 25753 1 4 4 CYS . 25753 1 5 5 LYS . 25753 1 6 6 LYS . 25753 1 7 7 VAL . 25753 1 8 8 TYR . 25753 1 9 9 GLU . 25753 1 10 10 ASN . 25753 1 11 11 TYR . 25753 1 12 12 PRO . 25753 1 13 13 VAL . 25753 1 14 14 SER . 25753 1 15 15 LYS . 25753 1 16 16 CYS . 25753 1 17 17 GLN . 25753 1 18 18 LEU . 25753 1 19 19 ALA . 25753 1 20 20 ASN . 25753 1 21 21 GLN . 25753 1 22 22 CYS . 25753 1 23 23 ASN . 25753 1 24 24 TYR . 25753 1 25 25 ASP . 25753 1 26 26 CYS . 25753 1 27 27 LYS . 25753 1 28 28 LEU . 25753 1 29 29 ASP . 25753 1 30 30 LYS . 25753 1 31 31 HIS . 25753 1 32 32 ALA . 25753 1 33 33 ARG . 25753 1 34 34 SER . 25753 1 35 35 GLY . 25753 1 36 36 GLU . 25753 1 37 37 CYS . 25753 1 38 38 PHE . 25753 1 39 39 TYR . 25753 1 40 40 LYS . 25753 1 41 41 GLU . 25753 1 42 42 LYS . 25753 1 43 43 ARG . 25753 1 44 44 ASN . 25753 1 45 45 LEU . 25753 1 46 46 GLN . 25753 1 47 47 CYS . 25753 1 48 48 ILE . 25753 1 49 49 CYS . 25753 1 50 50 ASP . 25753 1 51 51 TYR . 25753 1 52 52 CYS . 25753 1 53 53 GLU . 25753 1 54 54 TYR . 25753 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 . GLN 1 1 25753 1 . ASP 2 2 25753 1 . LYS 3 3 25753 1 . CYS 4 4 25753 1 . LYS 5 5 25753 1 . LYS 6 6 25753 1 . VAL 7 7 25753 1 . TYR 8 8 25753 1 . GLU 9 9 25753 1 . ASN 10 10 25753 1 . TYR 11 11 25753 1 . PRO 12 12 25753 1 . VAL 13 13 25753 1 . SER 14 14 25753 1 . LYS 15 15 25753 1 . CYS 16 16 25753 1 . GLN 17 17 25753 1 . LEU 18 18 25753 1 . ALA 19 19 25753 1 . ASN 20 20 25753 1 . GLN 21 21 25753 1 . CYS 22 22 25753 1 . ASN 23 23 25753 1 . TYR 24 24 25753 1 . ASP 25 25 25753 1 . CYS 26 26 25753 1 . LYS 27 27 25753 1 . LEU 28 28 25753 1 . ASP 29 29 25753 1 . LYS 30 30 25753 1 . HIS 31 31 25753 1 . ALA 32 32 25753 1 . ARG 33 33 25753 1 . SER 34 34 25753 1 . GLY 35 35 25753 1 . GLU 36 36 25753 1 . CYS 37 37 25753 1 . PHE 38 38 25753 1 . TYR 39 39 25753 1 . LYS 40 40 25753 1 . GLU 41 41 25753 1 . LYS 42 42 25753 1 . ARG 43 43 25753 1 . ASN 44 44 25753 1 . LEU 45 45 25753 1 . GLN 46 46 25753 1 . CYS 47 47 25753 1 . ILE 48 48 25753 1 . CYS 49 49 25753 1 . ASP 50 50 25753 1 . TYR 51 51 25753 1 . CYS 52 52 25753 1 . GLU 53 53 25753 1 . TYR 54 54 25753 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 25753 _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 . 43545 organism . 'Pentadiplandra brazzeana' eudicots . . Eukaryota Viridiplantae Pentadiplandra brazzeana . . . . . . . . . . . . . 25753 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 25753 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET24d . . . 25753 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25753 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D40K '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1.5 . . mM . . . . 25753 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25753 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25753 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25753 _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 5.2 . pH 25753 1 pressure 1 . atm 25753 1 temperature 310 . K 25753 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25753 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25753 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25753 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25753 _Software.ID 2 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25753 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25753 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25753 _Software.ID 3 _Software.Name NMRDraw _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' . . 25753 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25753 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25753 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25753 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25753 4 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 25753 _Software.ID 5 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 25753 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25753 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 25753 _Software.ID 6 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 25753 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25753 6 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25753 _Software.ID 7 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25753 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25753 7 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25753 _Software.ID 8 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25753 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25753 8 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25753 _Software.ID 9 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25753 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25753 9 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 25753 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25753 _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 Varian INOVA . 600 . . . 25753 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 25753 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 9 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25753 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 25753 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25753 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25753 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25753 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 25753 _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 '3D HNCACB' . . . 25753 1 2 '3D CBCA(CO)NH' . . . 25753 1 3 '3D HCCH-TOCSY' . . . 25753 1 4 '2D 1H-15N HSQC' . . . 25753 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 3 3 LYS H H 1 8.214 0.002 . . . . . A 3 LYS H . 25753 1 2 . 1 1 3 3 LYS HA H 1 4.270 0.001 . . . . . A 3 LYS HA . 25753 1 3 . 1 1 3 3 LYS HB2 H 1 1.845 0.002 . . . . . A 3 LYS HB2 . 25753 1 4 . 1 1 3 3 LYS HB3 H 1 1.804 0.005 . . . . . A 3 LYS HB3 . 25753 1 5 . 1 1 3 3 LYS HG2 H 1 1.422 0.013 . . . . . A 3 LYS HG2 . 25753 1 6 . 1 1 3 3 LYS HD2 H 1 1.610 0.002 . . . . . A 3 LYS HD2 . 25753 1 7 . 1 1 3 3 LYS HE2 H 1 2.934 0.000 . . . . . A 3 LYS HE2 . 25753 1 8 . 1 1 3 3 LYS HE3 H 1 2.930 0.000 . . . . . A 3 LYS HE3 . 25753 1 9 . 1 1 3 3 LYS CA C 13 57.211 0.000 . . . . . A 3 LYS CA . 25753 1 10 . 1 1 3 3 LYS CB C 13 32.322 0.102 . . . . . A 3 LYS CB . 25753 1 11 . 1 1 3 3 LYS CG C 13 24.138 0.000 . . . . . A 3 LYS CG . 25753 1 12 . 1 1 3 3 LYS CD C 13 28.780 0.000 . . . . . A 3 LYS CD . 25753 1 13 . 1 1 3 3 LYS CE C 13 41.780 0.000 . . . . . A 3 LYS CE . 25753 1 14 . 1 1 4 4 CYS H H 1 8.430 0.011 . . . . . A 4 CYS H . 25753 1 15 . 1 1 4 4 CYS HA H 1 4.694 0.016 . . . . . A 4 CYS HA . 25753 1 16 . 1 1 4 4 CYS HB2 H 1 3.343 0.003 . . . . . A 4 CYS HB2 . 25753 1 17 . 1 1 4 4 CYS HB3 H 1 2.998 0.015 . . . . . A 4 CYS HB3 . 25753 1 18 . 1 1 4 4 CYS CA C 13 56.772 0.000 . . . . . A 4 CYS CA . 25753 1 19 . 1 1 4 4 CYS CB C 13 41.600 0.000 . . . . . A 4 CYS CB . 25753 1 20 . 1 1 4 4 CYS N N 15 116.570 0.000 . . . . . A 4 CYS N . 25753 1 21 . 1 1 5 5 LYS H H 1 7.965 0.002 . . . . . A 5 LYS H . 25753 1 22 . 1 1 5 5 LYS HA H 1 5.502 0.006 . . . . . A 5 LYS HA . 25753 1 23 . 1 1 5 5 LYS HB2 H 1 1.733 0.002 . . . . . A 5 LYS HB2 . 25753 1 24 . 1 1 5 5 LYS HB3 H 1 1.453 0.007 . . . . . A 5 LYS HB3 . 25753 1 25 . 1 1 5 5 LYS HG2 H 1 1.323 0.000 . . . . . A 5 LYS HG2 . 25753 1 26 . 1 1 5 5 LYS HG3 H 1 1.299 0.009 . . . . . A 5 LYS HG3 . 25753 1 27 . 1 1 5 5 LYS HD2 H 1 1.450 0.000 . . . . . A 5 LYS HD2 . 25753 1 28 . 1 1 5 5 LYS HD3 H 1 1.468 0.000 . . . . . A 5 LYS HD3 . 25753 1 29 . 1 1 5 5 LYS HE2 H 1 2.867 0.003 . . . . . A 5 LYS HE2 . 25753 1 30 . 1 1 5 5 LYS HE3 H 1 2.843 0.000 . . . . . A 5 LYS HE3 . 25753 1 31 . 1 1 5 5 LYS CA C 13 54.566 0.000 . . . . . A 5 LYS CA . 25753 1 32 . 1 1 5 5 LYS CB C 13 34.300 0.000 . . . . . A 5 LYS CB . 25753 1 33 . 1 1 5 5 LYS CG C 13 25.267 0.000 . . . . . A 5 LYS CG . 25753 1 34 . 1 1 5 5 LYS CD C 13 28.946 0.000 . . . . . A 5 LYS CD . 25753 1 35 . 1 1 5 5 LYS CE C 13 42.045 0.000 . . . . . A 5 LYS CE . 25753 1 36 . 1 1 5 5 LYS N N 15 118.500 0.000 . . . . . A 5 LYS N . 25753 1 37 . 1 1 6 6 LYS H H 1 8.980 0.008 . . . . . A 6 LYS H . 25753 1 38 . 1 1 6 6 LYS HA H 1 4.713 0.002 . . . . . A 6 LYS HA . 25753 1 39 . 1 1 6 6 LYS HB2 H 1 1.872 0.001 . . . . . A 6 LYS HB2 . 25753 1 40 . 1 1 6 6 LYS HB3 H 1 1.775 0.005 . . . . . A 6 LYS HB3 . 25753 1 41 . 1 1 6 6 LYS HG2 H 1 1.420 0.002 . . . . . A 6 LYS HG2 . 25753 1 42 . 1 1 6 6 LYS HG3 H 1 1.314 0.001 . . . . . A 6 LYS HG3 . 25753 1 43 . 1 1 6 6 LYS HD2 H 1 1.600 0.000 . . . . . A 6 LYS HD2 . 25753 1 44 . 1 1 6 6 LYS HE2 H 1 2.632 0.000 . . . . . A 6 LYS HE2 . 25753 1 45 . 1 1 6 6 LYS HE3 H 1 2.742 0.000 . . . . . A 6 LYS HE3 . 25753 1 46 . 1 1 6 6 LYS CA C 13 55.000 0.000 . . . . . A 6 LYS CA . 25753 1 47 . 1 1 6 6 LYS CB C 13 36.573 0.000 . . . . . A 6 LYS CB . 25753 1 48 . 1 1 6 6 LYS CG C 13 24.483 0.000 . . . . . A 6 LYS CG . 25753 1 49 . 1 1 6 6 LYS CD C 13 28.780 0.000 . . . . . A 6 LYS CD . 25753 1 50 . 1 1 6 6 LYS CE C 13 41.524 0.000 . . . . . A 6 LYS CE . 25753 1 51 . 1 1 6 6 LYS N N 15 121.002 0.000 . . . . . A 6 LYS N . 25753 1 52 . 1 1 7 7 VAL H H 1 8.756 0.000 . . . . . A 7 VAL H . 25753 1 53 . 1 1 7 7 VAL HA H 1 3.913 0.003 . . . . . A 7 VAL HA . 25753 1 54 . 1 1 7 7 VAL HB H 1 1.992 0.007 . . . . . A 7 VAL HB . 25753 1 55 . 1 1 7 7 VAL HG11 H 1 0.983 0.004 . . . . . A 7 VAL HG11 . 25753 1 56 . 1 1 7 7 VAL HG12 H 1 0.983 0.004 . . . . . A 7 VAL HG12 . 25753 1 57 . 1 1 7 7 VAL HG13 H 1 0.983 0.004 . . . . . A 7 VAL HG13 . 25753 1 58 . 1 1 7 7 VAL HG21 H 1 0.864 0.006 . . . . . A 7 VAL HG21 . 25753 1 59 . 1 1 7 7 VAL HG22 H 1 0.864 0.006 . . . . . A 7 VAL HG22 . 25753 1 60 . 1 1 7 7 VAL HG23 H 1 0.864 0.006 . . . . . A 7 VAL HG23 . 25753 1 61 . 1 1 7 7 VAL CA C 13 63.400 0.000 . . . . . A 7 VAL CA . 25753 1 62 . 1 1 7 7 VAL CB C 13 32.664 0.000 . . . . . A 7 VAL CB . 25753 1 63 . 1 1 7 7 VAL CG1 C 13 22.437 0.000 . . . . . A 7 VAL CG1 . 25753 1 64 . 1 1 7 7 VAL CG2 C 13 20.611 0.000 . . . . . A 7 VAL CG2 . 25753 1 65 . 1 1 7 7 VAL N N 15 127.157 0.000 . . . . . A 7 VAL N . 25753 1 66 . 1 1 8 8 TYR H H 1 9.160 0.006 . . . . . A 8 TYR H . 25753 1 67 . 1 1 8 8 TYR HA H 1 4.383 0.004 . . . . . A 8 TYR HA . 25753 1 68 . 1 1 8 8 TYR HB2 H 1 3.048 0.004 . . . . . A 8 TYR HB2 . 25753 1 69 . 1 1 8 8 TYR HB3 H 1 2.701 0.000 . . . . . A 8 TYR HB3 . 25753 1 70 . 1 1 8 8 TYR HD1 H 1 6.878 0.023 . . . . . A 8 TYR HD1 . 25753 1 71 . 1 1 8 8 TYR HD2 H 1 6.878 0.023 . . . . . A 8 TYR HD2 . 25753 1 72 . 1 1 8 8 TYR HE1 H 1 6.842 0.015 . . . . . A 8 TYR HE1 . 25753 1 73 . 1 1 8 8 TYR HE2 H 1 6.842 0.015 . . . . . A 8 TYR HE2 . 25753 1 74 . 1 1 8 8 TYR CA C 13 55.150 0.132 . . . . . A 8 TYR CA . 25753 1 75 . 1 1 8 8 TYR CB C 13 35.621 0.000 . . . . . A 8 TYR CB . 25753 1 76 . 1 1 8 8 TYR N N 15 129.707 0.000 . . . . . A 8 TYR N . 25753 1 77 . 1 1 9 9 GLU H H 1 8.964 0.003 . . . . . A 9 GLU H . 25753 1 78 . 1 1 9 9 GLU HA H 1 4.120 0.006 . . . . . A 9 GLU HA . 25753 1 79 . 1 1 9 9 GLU HB2 H 1 1.957 0.007 . . . . . A 9 GLU HB2 . 25753 1 80 . 1 1 9 9 GLU HB3 H 1 2.048 0.006 . . . . . A 9 GLU HB3 . 25753 1 81 . 1 1 9 9 GLU HG2 H 1 2.347 0.011 . . . . . A 9 GLU HG2 . 25753 1 82 . 1 1 9 9 GLU HG3 H 1 2.357 0.000 . . . . . A 9 GLU HG3 . 25753 1 83 . 1 1 9 9 GLU CA C 13 57.898 0.000 . . . . . A 9 GLU CA . 25753 1 84 . 1 1 9 9 GLU CB C 13 29.013 0.050 . . . . . A 9 GLU CB . 25753 1 85 . 1 1 9 9 GLU CG C 13 35.775 0.000 . . . . . A 9 GLU CG . 25753 1 86 . 1 1 9 9 GLU N N 15 130.601 0.000 . . . . . A 9 GLU N . 25753 1 87 . 1 1 10 10 ASN H H 1 9.232 0.004 . . . . . A 10 ASN H . 25753 1 88 . 1 1 10 10 ASN HA H 1 4.365 0.008 . . . . . A 10 ASN HA . 25753 1 89 . 1 1 10 10 ASN HB2 H 1 2.996 0.004 . . . . . A 10 ASN HB2 . 25753 1 90 . 1 1 10 10 ASN HB3 H 1 3.059 0.001 . . . . . A 10 ASN HB3 . 25753 1 91 . 1 1 10 10 ASN HD21 H 1 7.590 0.008 . . . . . A 10 ASN HD21 . 25753 1 92 . 1 1 10 10 ASN HD22 H 1 6.947 0.005 . . . . . A 10 ASN HD22 . 25753 1 93 . 1 1 10 10 ASN CA C 13 54.200 0.000 . . . . . A 10 ASN CA . 25753 1 94 . 1 1 10 10 ASN CB C 13 36.960 0.000 . . . . . A 10 ASN CB . 25753 1 95 . 1 1 10 10 ASN N N 15 115.766 0.000 . . . . . A 10 ASN N . 25753 1 96 . 1 1 10 10 ASN ND2 N 15 113.474 0.000 . . . . . A 10 ASN ND2 . 25753 1 97 . 1 1 11 11 TYR H H 1 7.473 0.004 . . . . . A 11 TYR H . 25753 1 98 . 1 1 11 11 TYR HA H 1 4.135 0.004 . . . . . A 11 TYR HA . 25753 1 99 . 1 1 11 11 TYR HB2 H 1 2.711 0.004 . . . . . A 11 TYR HB2 . 25753 1 100 . 1 1 11 11 TYR HB3 H 1 2.792 0.008 . . . . . A 11 TYR HB3 . 25753 1 101 . 1 1 11 11 TYR HD1 H 1 6.888 0.010 . . . . . A 11 TYR HD1 . 25753 1 102 . 1 1 11 11 TYR HD2 H 1 6.888 0.010 . . . . . A 11 TYR HD2 . 25753 1 103 . 1 1 11 11 TYR HE1 H 1 6.253 0.010 . . . . . A 11 TYR HE1 . 25753 1 104 . 1 1 11 11 TYR HE2 H 1 6.253 0.010 . . . . . A 11 TYR HE2 . 25753 1 105 . 1 1 11 11 TYR CA C 13 56.947 0.000 . . . . . A 11 TYR CA . 25753 1 106 . 1 1 11 11 TYR CB C 13 39.105 0.000 . . . . . A 11 TYR CB . 25753 1 107 . 1 1 11 11 TYR N N 15 122.267 0.000 . . . . . A 11 TYR N . 25753 1 108 . 1 1 12 12 PRO HA H 1 4.432 0.004 . . . . . A 12 PRO HA . 25753 1 109 . 1 1 12 12 PRO HB2 H 1 2.057 0.000 . . . . . A 12 PRO HB2 . 25753 1 110 . 1 1 12 12 PRO HB3 H 1 1.714 0.006 . . . . . A 12 PRO HB3 . 25753 1 111 . 1 1 12 12 PRO HG2 H 1 1.732 0.009 . . . . . A 12 PRO HG2 . 25753 1 112 . 1 1 12 12 PRO HG3 H 1 1.586 0.000 . . . . . A 12 PRO HG3 . 25753 1 113 . 1 1 12 12 PRO HD2 H 1 2.116 0.000 . . . . . A 12 PRO HD2 . 25753 1 114 . 1 1 12 12 PRO HD3 H 1 3.498 0.000 . . . . . A 12 PRO HD3 . 25753 1 115 . 1 1 12 12 PRO CA C 13 61.847 0.000 . . . . . A 12 PRO CA . 25753 1 116 . 1 1 12 12 PRO CB C 13 30.250 0.000 . . . . . A 12 PRO CB . 25753 1 117 . 1 1 12 12 PRO CG C 13 27.275 0.000 . . . . . A 12 PRO CG . 25753 1 118 . 1 1 12 12 PRO CD C 13 50.070 0.000 . . . . . A 12 PRO CD . 25753 1 119 . 1 1 13 13 VAL H H 1 8.102 0.002 . . . . . A 13 VAL H . 25753 1 120 . 1 1 13 13 VAL HA H 1 3.754 0.009 . . . . . A 13 VAL HA . 25753 1 121 . 1 1 13 13 VAL HB H 1 2.196 0.005 . . . . . A 13 VAL HB . 25753 1 122 . 1 1 13 13 VAL HG11 H 1 1.082 0.006 . . . . . A 13 VAL HG11 . 25753 1 123 . 1 1 13 13 VAL HG12 H 1 1.082 0.006 . . . . . A 13 VAL HG12 . 25753 1 124 . 1 1 13 13 VAL HG13 H 1 1.082 0.006 . . . . . A 13 VAL HG13 . 25753 1 125 . 1 1 13 13 VAL HG21 H 1 1.095 0.007 . . . . . A 13 VAL HG21 . 25753 1 126 . 1 1 13 13 VAL HG22 H 1 1.095 0.007 . . . . . A 13 VAL HG22 . 25753 1 127 . 1 1 13 13 VAL HG23 H 1 1.095 0.007 . . . . . A 13 VAL HG23 . 25753 1 128 . 1 1 13 13 VAL CA C 13 65.500 0.000 . . . . . A 13 VAL CA . 25753 1 129 . 1 1 13 13 VAL CB C 13 31.111 0.000 . . . . . A 13 VAL CB . 25753 1 130 . 1 1 13 13 VAL CG1 C 13 20.351 0.000 . . . . . A 13 VAL CG1 . 25753 1 131 . 1 1 13 13 VAL CG2 C 13 21.248 0.000 . . . . . A 13 VAL CG2 . 25753 1 132 . 1 1 13 13 VAL N N 15 123.595 0.000 . . . . . A 13 VAL N . 25753 1 133 . 1 1 14 14 SER H H 1 8.387 0.006 . . . . . A 14 SER H . 25753 1 134 . 1 1 14 14 SER HA H 1 4.119 0.004 . . . . . A 14 SER HA . 25753 1 135 . 1 1 14 14 SER HB2 H 1 3.796 0.015 . . . . . A 14 SER HB2 . 25753 1 136 . 1 1 14 14 SER HB3 H 1 3.811 0.007 . . . . . A 14 SER HB3 . 25753 1 137 . 1 1 14 14 SER CA C 13 61.050 0.000 . . . . . A 14 SER CA . 25753 1 138 . 1 1 14 14 SER CB C 13 61.239 0.000 . . . . . A 14 SER CB . 25753 1 139 . 1 1 14 14 SER N N 15 116.945 0.000 . . . . . A 14 SER N . 25753 1 140 . 1 1 15 15 LYS H H 1 7.821 0.152 . . . . . A 15 LYS H . 25753 1 141 . 1 1 15 15 LYS HA H 1 4.069 0.009 . . . . . A 15 LYS HA . 25753 1 142 . 1 1 15 15 LYS HB2 H 1 1.901 0.003 . . . . . A 15 LYS HB2 . 25753 1 143 . 1 1 15 15 LYS HB3 H 1 1.812 0.001 . . . . . A 15 LYS HB3 . 25753 1 144 . 1 1 15 15 LYS HG2 H 1 1.254 0.338 . . . . . A 15 LYS HG2 . 25753 1 145 . 1 1 15 15 LYS HG3 H 1 1.392 0.002 . . . . . A 15 LYS HG3 . 25753 1 146 . 1 1 15 15 LYS HD2 H 1 1.287 0.001 . . . . . A 15 LYS HD2 . 25753 1 147 . 1 1 15 15 LYS HD3 H 1 1.436 0.000 . . . . . A 15 LYS HD3 . 25753 1 148 . 1 1 15 15 LYS HE2 H 1 2.710 0.005 . . . . . A 15 LYS HE2 . 25753 1 149 . 1 1 15 15 LYS HE3 H 1 2.638 0.009 . . . . . A 15 LYS HE3 . 25753 1 150 . 1 1 15 15 LYS CA C 13 59.300 0.000 . . . . . A 15 LYS CA . 25753 1 151 . 1 1 15 15 LYS CB C 13 31.235 0.168 . . . . . A 15 LYS CB . 25753 1 152 . 1 1 15 15 LYS CG C 13 26.972 0.000 . . . . . A 15 LYS CG . 25753 1 153 . 1 1 15 15 LYS CD C 13 28.780 0.000 . . . . . A 15 LYS CD . 25753 1 154 . 1 1 15 15 LYS CE C 13 41.439 0.000 . . . . . A 15 LYS CE . 25753 1 155 . 1 1 15 15 LYS N N 15 121.073 0.000 . . . . . A 15 LYS N . 25753 1 156 . 1 1 16 16 CYS H H 1 7.844 0.006 . . . . . A 16 CYS H . 25753 1 157 . 1 1 16 16 CYS HA H 1 4.736 0.005 . . . . . A 16 CYS HA . 25753 1 158 . 1 1 16 16 CYS HB2 H 1 3.208 0.004 . . . . . A 16 CYS HB2 . 25753 1 159 . 1 1 16 16 CYS HB3 H 1 3.051 0.003 . . . . . A 16 CYS HB3 . 25753 1 160 . 1 1 16 16 CYS CA C 13 57.800 0.000 . . . . . A 16 CYS CA . 25753 1 161 . 1 1 16 16 CYS CB C 13 40.254 0.000 . . . . . A 16 CYS CB . 25753 1 162 . 1 1 16 16 CYS N N 15 115.469 0.000 . . . . . A 16 CYS N . 25753 1 163 . 1 1 17 17 GLN H H 1 7.381 0.000 . . . . . A 17 GLN H . 25753 1 164 . 1 1 17 17 GLN HA H 1 4.213 0.008 . . . . . A 17 GLN HA . 25753 1 165 . 1 1 17 17 GLN HB2 H 1 2.242 0.009 . . . . . A 17 GLN HB2 . 25753 1 166 . 1 1 17 17 GLN HB3 H 1 1.994 0.002 . . . . . A 17 GLN HB3 . 25753 1 167 . 1 1 17 17 GLN HG2 H 1 2.375 0.003 . . . . . A 17 GLN HG2 . 25753 1 168 . 1 1 17 17 GLN HE21 H 1 6.701 0.001 . . . . . A 17 GLN HE21 . 25753 1 169 . 1 1 17 17 GLN HE22 H 1 7.301 0.000 . . . . . A 17 GLN HE22 . 25753 1 170 . 1 1 17 17 GLN CA C 13 56.100 0.000 . . . . . A 17 GLN CA . 25753 1 171 . 1 1 17 17 GLN CB C 13 28.600 0.000 . . . . . A 17 GLN CB . 25753 1 172 . 1 1 17 17 GLN CG C 13 33.720 0.000 . . . . . A 17 GLN CG . 25753 1 173 . 1 1 17 17 GLN N N 15 115.128 0.000 . . . . . A 17 GLN N . 25753 1 174 . 1 1 17 17 GLN NE2 N 15 110.329 0.000 . . . . . A 17 GLN NE2 . 25753 1 175 . 1 1 18 18 LEU H H 1 7.286 0.005 . . . . . A 18 LEU H . 25753 1 176 . 1 1 18 18 LEU HA H 1 4.506 0.004 . . . . . A 18 LEU HA . 25753 1 177 . 1 1 18 18 LEU HB2 H 1 1.905 0.005 . . . . . A 18 LEU HB2 . 25753 1 178 . 1 1 18 18 LEU HB3 H 1 1.559 0.004 . . . . . A 18 LEU HB3 . 25753 1 179 . 1 1 18 18 LEU HG H 1 1.657 0.004 . . . . . A 18 LEU HG . 25753 1 180 . 1 1 18 18 LEU HD11 H 1 0.862 0.002 . . . . . A 18 LEU HD11 . 25753 1 181 . 1 1 18 18 LEU HD12 H 1 0.862 0.002 . . . . . A 18 LEU HD12 . 25753 1 182 . 1 1 18 18 LEU HD13 H 1 0.862 0.002 . . . . . A 18 LEU HD13 . 25753 1 183 . 1 1 18 18 LEU HD21 H 1 0.908 0.002 . . . . . A 18 LEU HD21 . 25753 1 184 . 1 1 18 18 LEU HD22 H 1 0.908 0.002 . . . . . A 18 LEU HD22 . 25753 1 185 . 1 1 18 18 LEU HD23 H 1 0.908 0.002 . . . . . A 18 LEU HD23 . 25753 1 186 . 1 1 18 18 LEU CA C 13 53.300 0.000 . . . . . A 18 LEU CA . 25753 1 187 . 1 1 18 18 LEU CB C 13 42.094 0.000 . . . . . A 18 LEU CB . 25753 1 188 . 1 1 18 18 LEU CG C 13 26.409 0.000 . . . . . A 18 LEU CG . 25753 1 189 . 1 1 18 18 LEU CD1 C 13 22.882 0.000 . . . . . A 18 LEU CD1 . 25753 1 190 . 1 1 18 18 LEU CD2 C 13 25.059 0.000 . . . . . A 18 LEU CD2 . 25753 1 191 . 1 1 18 18 LEU N N 15 120.972 0.000 . . . . . A 18 LEU N . 25753 1 192 . 1 1 19 19 ALA H H 1 8.556 0.000 . . . . . A 19 ALA H . 25753 1 193 . 1 1 19 19 ALA HA H 1 4.115 0.006 . . . . . A 19 ALA HA . 25753 1 194 . 1 1 19 19 ALA HB1 H 1 1.361 0.004 . . . . . A 19 ALA HB1 . 25753 1 195 . 1 1 19 19 ALA HB2 H 1 1.361 0.004 . . . . . A 19 ALA HB2 . 25753 1 196 . 1 1 19 19 ALA HB3 H 1 1.361 0.004 . . . . . A 19 ALA HB3 . 25753 1 197 . 1 1 19 19 ALA CA C 13 53.600 0.000 . . . . . A 19 ALA CA . 25753 1 198 . 1 1 19 19 ALA CB C 13 17.900 0.000 . . . . . A 19 ALA CB . 25753 1 199 . 1 1 19 19 ALA N N 15 127.694 0.000 . . . . . A 19 ALA N . 25753 1 200 . 1 1 20 20 ASN H H 1 9.044 0.001 . . . . . A 20 ASN H . 25753 1 201 . 1 1 20 20 ASN HA H 1 4.628 0.008 . . . . . A 20 ASN HA . 25753 1 202 . 1 1 20 20 ASN HB2 H 1 2.949 0.017 . . . . . A 20 ASN HB2 . 25753 1 203 . 1 1 20 20 ASN HB3 H 1 2.784 0.005 . . . . . A 20 ASN HB3 . 25753 1 204 . 1 1 20 20 ASN HD21 H 1 7.584 0.015 . . . . . A 20 ASN HD21 . 25753 1 205 . 1 1 20 20 ASN HD22 H 1 7.028 0.010 . . . . . A 20 ASN HD22 . 25753 1 206 . 1 1 20 20 ASN CA C 13 54.700 0.000 . . . . . A 20 ASN CA . 25753 1 207 . 1 1 20 20 ASN CB C 13 38.993 0.000 . . . . . A 20 ASN CB . 25753 1 208 . 1 1 20 20 ASN N N 15 116.006 0.000 . . . . . A 20 ASN N . 25753 1 209 . 1 1 20 20 ASN ND2 N 15 113.774 0.038 . . . . . A 20 ASN ND2 . 25753 1 210 . 1 1 21 21 GLN H H 1 7.662 0.003 . . . . . A 21 GLN H . 25753 1 211 . 1 1 21 21 GLN HA H 1 3.831 0.003 . . . . . A 21 GLN HA . 25753 1 212 . 1 1 21 21 GLN HB2 H 1 2.413 0.001 . . . . . A 21 GLN HB2 . 25753 1 213 . 1 1 21 21 GLN HB3 H 1 2.028 0.007 . . . . . A 21 GLN HB3 . 25753 1 214 . 1 1 21 21 GLN HG2 H 1 2.632 0.005 . . . . . A 21 GLN HG2 . 25753 1 215 . 1 1 21 21 GLN HG3 H 1 2.222 0.004 . . . . . A 21 GLN HG3 . 25753 1 216 . 1 1 21 21 GLN HE21 H 1 7.983 0.006 . . . . . A 21 GLN HE21 . 25753 1 217 . 1 1 21 21 GLN HE22 H 1 6.716 0.000 . . . . . A 21 GLN HE22 . 25753 1 218 . 1 1 21 21 GLN CA C 13 59.200 0.000 . . . . . A 21 GLN CA . 25753 1 219 . 1 1 21 21 GLN CB C 13 29.090 0.000 . . . . . A 21 GLN CB . 25753 1 220 . 1 1 21 21 GLN CG C 13 33.720 0.000 . . . . . A 21 GLN CG . 25753 1 221 . 1 1 21 21 GLN N N 15 122.731 0.000 . . . . . A 21 GLN N . 25753 1 222 . 1 1 21 21 GLN NE2 N 15 116.588 0.000 . . . . . A 21 GLN NE2 . 25753 1 223 . 1 1 22 22 CYS H H 1 8.475 0.001 . . . . . A 22 CYS H . 25753 1 224 . 1 1 22 22 CYS HA H 1 4.263 0.009 . . . . . A 22 CYS HA . 25753 1 225 . 1 1 22 22 CYS HB2 H 1 2.522 0.010 . . . . . A 22 CYS HB2 . 25753 1 226 . 1 1 22 22 CYS HB3 H 1 2.857 0.011 . . . . . A 22 CYS HB3 . 25753 1 227 . 1 1 22 22 CYS CA C 13 58.100 0.000 . . . . . A 22 CYS CA . 25753 1 228 . 1 1 22 22 CYS CB C 13 38.500 0.000 . . . . . A 22 CYS CB . 25753 1 229 . 1 1 22 22 CYS N N 15 118.925 0.000 . . . . . A 22 CYS N . 25753 1 230 . 1 1 23 23 ASN H H 1 7.972 0.002 . . . . . A 23 ASN H . 25753 1 231 . 1 1 23 23 ASN HA H 1 3.806 0.004 . . . . . A 23 ASN HA . 25753 1 232 . 1 1 23 23 ASN HB2 H 1 3.007 0.011 . . . . . A 23 ASN HB2 . 25753 1 233 . 1 1 23 23 ASN HB3 H 1 2.699 0.002 . . . . . A 23 ASN HB3 . 25753 1 234 . 1 1 23 23 ASN HD21 H 1 7.396 0.004 . . . . . A 23 ASN HD21 . 25753 1 235 . 1 1 23 23 ASN HD22 H 1 6.755 0.005 . . . . . A 23 ASN HD22 . 25753 1 236 . 1 1 23 23 ASN CA C 13 57.400 0.000 . . . . . A 23 ASN CA . 25753 1 237 . 1 1 23 23 ASN CB C 13 39.031 0.070 . . . . . A 23 ASN CB . 25753 1 238 . 1 1 23 23 ASN N N 15 118.714 0.000 . . . . . A 23 ASN N . 25753 1 239 . 1 1 23 23 ASN ND2 N 15 112.041 0.000 . . . . . A 23 ASN ND2 . 25753 1 240 . 1 1 24 24 TYR H H 1 8.107 0.002 . . . . . A 24 TYR H . 25753 1 241 . 1 1 24 24 TYR HA H 1 3.914 0.005 . . . . . A 24 TYR HA . 25753 1 242 . 1 1 24 24 TYR HB2 H 1 3.098 0.006 . . . . . A 24 TYR HB2 . 25753 1 243 . 1 1 24 24 TYR HB3 H 1 3.185 0.006 . . . . . A 24 TYR HB3 . 25753 1 244 . 1 1 24 24 TYR HD1 H 1 7.176 0.011 . . . . . A 24 TYR HD1 . 25753 1 245 . 1 1 24 24 TYR HD2 H 1 7.176 0.011 . . . . . A 24 TYR HD2 . 25753 1 246 . 1 1 24 24 TYR HE1 H 1 6.825 0.017 . . . . . A 24 TYR HE1 . 25753 1 247 . 1 1 24 24 TYR HE2 H 1 6.825 0.017 . . . . . A 24 TYR HE2 . 25753 1 248 . 1 1 24 24 TYR CA C 13 61.200 0.000 . . . . . A 24 TYR CA . 25753 1 249 . 1 1 24 24 TYR CB C 13 38.083 0.000 . . . . . A 24 TYR CB . 25753 1 250 . 1 1 24 24 TYR N N 15 117.828 0.000 . . . . . A 24 TYR N . 25753 1 251 . 1 1 25 25 ASP H H 1 9.064 0.012 . . . . . A 25 ASP H . 25753 1 252 . 1 1 25 25 ASP HA H 1 4.629 0.009 . . . . . A 25 ASP HA . 25753 1 253 . 1 1 25 25 ASP HB2 H 1 2.790 0.006 . . . . . A 25 ASP HB2 . 25753 1 254 . 1 1 25 25 ASP HB3 H 1 3.151 0.003 . . . . . A 25 ASP HB3 . 25753 1 255 . 1 1 25 25 ASP CA C 13 57.400 0.000 . . . . . A 25 ASP CA . 25753 1 256 . 1 1 25 25 ASP CB C 13 40.300 0.000 . . . . . A 25 ASP CB . 25753 1 257 . 1 1 25 25 ASP N N 15 119.620 0.000 . . . . . A 25 ASP N . 25753 1 258 . 1 1 26 26 CYS H H 1 9.280 0.003 . . . . . A 26 CYS H . 25753 1 259 . 1 1 26 26 CYS HA H 1 4.105 0.007 . . . . . A 26 CYS HA . 25753 1 260 . 1 1 26 26 CYS HB2 H 1 2.878 0.008 . . . . . A 26 CYS HB2 . 25753 1 261 . 1 1 26 26 CYS HB3 H 1 2.283 0.003 . . . . . A 26 CYS HB3 . 25753 1 262 . 1 1 26 26 CYS CA C 13 60.200 0.000 . . . . . A 26 CYS CA . 25753 1 263 . 1 1 26 26 CYS CB C 13 36.600 0.000 . . . . . A 26 CYS CB . 25753 1 264 . 1 1 26 26 CYS N N 15 120.031 0.000 . . . . . A 26 CYS N . 25753 1 265 . 1 1 27 27 LYS H H 1 7.646 0.006 . . . . . A 27 LYS H . 25753 1 266 . 1 1 27 27 LYS HA H 1 4.104 0.008 . . . . . A 27 LYS HA . 25753 1 267 . 1 1 27 27 LYS HB2 H 1 1.684 0.008 . . . . . A 27 LYS HB2 . 25753 1 268 . 1 1 27 27 LYS HB3 H 1 1.592 0.019 . . . . . A 27 LYS HB3 . 25753 1 269 . 1 1 27 27 LYS HG2 H 1 1.384 0.067 . . . . . A 27 LYS HG2 . 25753 1 270 . 1 1 27 27 LYS HG3 H 1 1.091 0.006 . . . . . A 27 LYS HG3 . 25753 1 271 . 1 1 27 27 LYS HD2 H 1 1.662 0.023 . . . . . A 27 LYS HD2 . 25753 1 272 . 1 1 27 27 LYS HD3 H 1 1.645 0.003 . . . . . A 27 LYS HD3 . 25753 1 273 . 1 1 27 27 LYS HE2 H 1 2.959 0.006 . . . . . A 27 LYS HE2 . 25753 1 274 . 1 1 27 27 LYS HE3 H 1 2.943 0.000 . . . . . A 27 LYS HE3 . 25753 1 275 . 1 1 27 27 LYS CA C 13 59.300 0.000 . . . . . A 27 LYS CA . 25753 1 276 . 1 1 27 27 LYS CB C 13 32.200 0.000 . . . . . A 27 LYS CB . 25753 1 277 . 1 1 27 27 LYS CG C 13 23.979 0.000 . . . . . A 27 LYS CG . 25753 1 278 . 1 1 27 27 LYS CD C 13 28.738 0.066 . . . . . A 27 LYS CD . 25753 1 279 . 1 1 27 27 LYS CE C 13 41.750 0.070 . . . . . A 27 LYS CE . 25753 1 280 . 1 1 27 27 LYS N N 15 119.838 0.000 . . . . . A 27 LYS N . 25753 1 281 . 1 1 28 28 LEU H H 1 8.257 0.005 . . . . . A 28 LEU H . 25753 1 282 . 1 1 28 28 LEU HA H 1 4.035 0.002 . . . . . A 28 LEU HA . 25753 1 283 . 1 1 28 28 LEU HB2 H 1 1.630 0.000 . . . . . A 28 LEU HB2 . 25753 1 284 . 1 1 28 28 LEU HB3 H 1 1.481 0.000 . . . . . A 28 LEU HB3 . 25753 1 285 . 1 1 28 28 LEU HG H 1 1.567 0.008 . . . . . A 28 LEU HG . 25753 1 286 . 1 1 28 28 LEU HD11 H 1 0.807 0.007 . . . . . A 28 LEU HD11 . 25753 1 287 . 1 1 28 28 LEU HD12 H 1 0.807 0.007 . . . . . A 28 LEU HD12 . 25753 1 288 . 1 1 28 28 LEU HD13 H 1 0.807 0.007 . . . . . A 28 LEU HD13 . 25753 1 289 . 1 1 28 28 LEU HD21 H 1 0.783 0.001 . . . . . A 28 LEU HD21 . 25753 1 290 . 1 1 28 28 LEU HD22 H 1 0.783 0.001 . . . . . A 28 LEU HD22 . 25753 1 291 . 1 1 28 28 LEU HD23 H 1 0.783 0.001 . . . . . A 28 LEU HD23 . 25753 1 292 . 1 1 28 28 LEU CA C 13 57.200 0.000 . . . . . A 28 LEU CA . 25753 1 293 . 1 1 28 28 LEU CB C 13 41.992 0.000 . . . . . A 28 LEU CB . 25753 1 294 . 1 1 28 28 LEU CG C 13 26.766 0.005 . . . . . A 28 LEU CG . 25753 1 295 . 1 1 28 28 LEU CD1 C 13 23.887 0.000 . . . . . A 28 LEU CD1 . 25753 1 296 . 1 1 28 28 LEU CD2 C 13 23.717 0.000 . . . . . A 28 LEU CD2 . 25753 1 297 . 1 1 28 28 LEU N N 15 119.791 0.000 . . . . . A 28 LEU N . 25753 1 298 . 1 1 29 29 ASP H H 1 8.977 0.006 . . . . . A 29 ASP H . 25753 1 299 . 1 1 29 29 ASP HA H 1 4.476 0.007 . . . . . A 29 ASP HA . 25753 1 300 . 1 1 29 29 ASP HB2 H 1 2.779 0.001 . . . . . A 29 ASP HB2 . 25753 1 301 . 1 1 29 29 ASP HB3 H 1 2.985 0.006 . . . . . A 29 ASP HB3 . 25753 1 302 . 1 1 29 29 ASP CA C 13 55.597 0.000 . . . . . A 29 ASP CA . 25753 1 303 . 1 1 29 29 ASP CB C 13 40.300 0.000 . . . . . A 29 ASP CB . 25753 1 304 . 1 1 29 29 ASP N N 15 116.737 0.000 . . . . . A 29 ASP N . 25753 1 305 . 1 1 30 30 LYS H H 1 6.618 0.013 . . . . . A 30 LYS H . 25753 1 306 . 1 1 30 30 LYS HA H 1 4.481 0.000 . . . . . A 30 LYS HA . 25753 1 307 . 1 1 30 30 LYS HB2 H 1 2.209 0.004 . . . . . A 30 LYS HB2 . 25753 1 308 . 1 1 30 30 LYS HB3 H 1 2.317 0.008 . . . . . A 30 LYS HB3 . 25753 1 309 . 1 1 30 30 LYS HG2 H 1 1.172 0.012 . . . . . A 30 LYS HG2 . 25753 1 310 . 1 1 30 30 LYS HG3 H 1 0.815 0.006 . . . . . A 30 LYS HG3 . 25753 1 311 . 1 1 30 30 LYS HD2 H 1 1.202 0.000 . . . . . A 30 LYS HD2 . 25753 1 312 . 1 1 30 30 LYS HE2 H 1 1.497 0.002 . . . . . A 30 LYS HE2 . 25753 1 313 . 1 1 30 30 LYS HE3 H 1 2.141 0.001 . . . . . A 30 LYS HE3 . 25753 1 314 . 1 1 30 30 LYS CA C 13 52.979 0.000 . . . . . A 30 LYS CA . 25753 1 315 . 1 1 30 30 LYS CB C 13 31.484 0.000 . . . . . A 30 LYS CB . 25753 1 316 . 1 1 30 30 LYS CG C 13 24.304 0.000 . . . . . A 30 LYS CG . 25753 1 317 . 1 1 30 30 LYS CD C 13 27.398 0.000 . . . . . A 30 LYS CD . 25753 1 318 . 1 1 30 30 LYS CE C 13 40.924 0.000 . . . . . A 30 LYS CE . 25753 1 319 . 1 1 30 30 LYS N N 15 111.907 0.000 . . . . . A 30 LYS N . 25753 1 320 . 1 1 31 31 HIS H H 1 7.013 0.006 . . . . . A 31 HIS H . 25753 1 321 . 1 1 31 31 HIS HA H 1 4.542 0.004 . . . . . A 31 HIS HA . 25753 1 322 . 1 1 31 31 HIS HB2 H 1 3.499 0.004 . . . . . A 31 HIS HB2 . 25753 1 323 . 1 1 31 31 HIS HB3 H 1 3.499 0.019 . . . . . A 31 HIS HB3 . 25753 1 324 . 1 1 31 31 HIS CA C 13 55.900 0.000 . . . . . A 31 HIS CA . 25753 1 325 . 1 1 31 31 HIS CB C 13 25.467 0.000 . . . . . A 31 HIS CB . 25753 1 326 . 1 1 31 31 HIS N N 15 112.966 0.000 . . . . . A 31 HIS N . 25753 1 327 . 1 1 32 32 ALA H H 1 7.644 0.009 . . . . . A 32 ALA H . 25753 1 328 . 1 1 32 32 ALA HA H 1 4.055 0.005 . . . . . A 32 ALA HA . 25753 1 329 . 1 1 32 32 ALA HB1 H 1 0.527 0.005 . . . . . A 32 ALA HB1 . 25753 1 330 . 1 1 32 32 ALA HB2 H 1 0.527 0.005 . . . . . A 32 ALA HB2 . 25753 1 331 . 1 1 32 32 ALA HB3 H 1 0.527 0.005 . . . . . A 32 ALA HB3 . 25753 1 332 . 1 1 32 32 ALA CA C 13 50.400 0.000 . . . . . A 32 ALA CA . 25753 1 333 . 1 1 32 32 ALA CB C 13 18.900 0.000 . . . . . A 32 ALA CB . 25753 1 334 . 1 1 32 32 ALA N N 15 120.001 0.000 . . . . . A 32 ALA N . 25753 1 335 . 1 1 33 33 ARG H H 1 8.254 0.014 . . . . . A 33 ARG H . 25753 1 336 . 1 1 33 33 ARG HA H 1 4.137 0.006 . . . . . A 33 ARG HA . 25753 1 337 . 1 1 33 33 ARG HB2 H 1 1.473 0.003 . . . . . A 33 ARG HB2 . 25753 1 338 . 1 1 33 33 ARG HB3 H 1 1.360 0.004 . . . . . A 33 ARG HB3 . 25753 1 339 . 1 1 33 33 ARG HG2 H 1 1.432 0.003 . . . . . A 33 ARG HG2 . 25753 1 340 . 1 1 33 33 ARG HG3 H 1 1.302 0.007 . . . . . A 33 ARG HG3 . 25753 1 341 . 1 1 33 33 ARG HD2 H 1 2.592 0.015 . . . . . A 33 ARG HD2 . 25753 1 342 . 1 1 33 33 ARG HD3 H 1 2.400 0.011 . . . . . A 33 ARG HD3 . 25753 1 343 . 1 1 33 33 ARG CA C 13 57.898 0.000 . . . . . A 33 ARG CA . 25753 1 344 . 1 1 33 33 ARG CB C 13 30.387 0.000 . . . . . A 33 ARG CB . 25753 1 345 . 1 1 33 33 ARG CG C 13 27.430 0.000 . . . . . A 33 ARG CG . 25753 1 346 . 1 1 33 33 ARG CD C 13 42.792 0.000 . . . . . A 33 ARG CD . 25753 1 347 . 1 1 33 33 ARG N N 15 116.588 0.000 . . . . . A 33 ARG N . 25753 1 348 . 1 1 34 34 SER H H 1 7.989 0.005 . . . . . A 34 SER H . 25753 1 349 . 1 1 34 34 SER HA H 1 4.593 0.006 . . . . . A 34 SER HA . 25753 1 350 . 1 1 34 34 SER HB2 H 1 4.115 0.000 . . . . . A 34 SER HB2 . 25753 1 351 . 1 1 34 34 SER HB3 H 1 3.950 0.006 . . . . . A 34 SER HB3 . 25753 1 352 . 1 1 34 34 SER CA C 13 57.500 0.000 . . . . . A 34 SER CA . 25753 1 353 . 1 1 34 34 SER CB C 13 64.825 0.000 . . . . . A 34 SER CB . 25753 1 354 . 1 1 34 34 SER N N 15 109.178 0.000 . . . . . A 34 SER N . 25753 1 355 . 1 1 35 35 GLY H H 1 8.633 0.003 . . . . . A 35 GLY H . 25753 1 356 . 1 1 35 35 GLY HA2 H 1 4.016 0.004 . . . . . A 35 GLY HA2 . 25753 1 357 . 1 1 35 35 GLY HA3 H 1 4.786 0.001 . . . . . A 35 GLY HA3 . 25753 1 358 . 1 1 35 35 GLY CA C 13 46.700 0.000 . . . . . A 35 GLY CA . 25753 1 359 . 1 1 35 35 GLY N N 15 107.345 0.000 . . . . . A 35 GLY N . 25753 1 360 . 1 1 36 36 GLU H H 1 8.236 0.003 . . . . . A 36 GLU H . 25753 1 361 . 1 1 36 36 GLU HA H 1 4.292 0.012 . . . . . A 36 GLU HA . 25753 1 362 . 1 1 36 36 GLU HB2 H 1 1.990 0.004 . . . . . A 36 GLU HB2 . 25753 1 363 . 1 1 36 36 GLU HB3 H 1 1.852 0.008 . . . . . A 36 GLU HB3 . 25753 1 364 . 1 1 36 36 GLU HG2 H 1 2.013 0.013 . . . . . A 36 GLU HG2 . 25753 1 365 . 1 1 36 36 GLU HG3 H 1 2.016 0.000 . . . . . A 36 GLU HG3 . 25753 1 366 . 1 1 36 36 GLU CA C 13 55.200 0.000 . . . . . A 36 GLU CA . 25753 1 367 . 1 1 36 36 GLU CB C 13 32.664 0.000 . . . . . A 36 GLU CB . 25753 1 368 . 1 1 36 36 GLU CG C 13 34.674 0.000 . . . . . A 36 GLU CG . 25753 1 369 . 1 1 36 36 GLU N N 15 118.288 0.000 . . . . . A 36 GLU N . 25753 1 370 . 1 1 37 37 CYS H H 1 8.856 0.005 . . . . . A 37 CYS H . 25753 1 371 . 1 1 37 37 CYS HA H 1 6.003 0.005 . . . . . A 37 CYS HA . 25753 1 372 . 1 1 37 37 CYS HB2 H 1 2.573 0.002 . . . . . A 37 CYS HB2 . 25753 1 373 . 1 1 37 37 CYS HB3 H 1 3.640 0.004 . . . . . A 37 CYS HB3 . 25753 1 374 . 1 1 37 37 CYS CA C 13 56.200 0.000 . . . . . A 37 CYS CA . 25753 1 375 . 1 1 37 37 CYS CB C 13 45.700 0.000 . . . . . A 37 CYS CB . 25753 1 376 . 1 1 37 37 CYS N N 15 120.776 0.000 . . . . . A 37 CYS N . 25753 1 377 . 1 1 38 38 PHE H H 1 9.082 0.011 . . . . . A 38 PHE H . 25753 1 378 . 1 1 38 38 PHE HA H 1 4.687 0.012 . . . . . A 38 PHE HA . 25753 1 379 . 1 1 38 38 PHE HB2 H 1 3.032 0.003 . . . . . A 38 PHE HB2 . 25753 1 380 . 1 1 38 38 PHE HB3 H 1 2.719 0.008 . . . . . A 38 PHE HB3 . 25753 1 381 . 1 1 38 38 PHE HD1 H 1 7.181 0.004 . . . . . A 38 PHE HD1 . 25753 1 382 . 1 1 38 38 PHE HD2 H 1 7.181 0.004 . . . . . A 38 PHE HD2 . 25753 1 383 . 1 1 38 38 PHE HE1 H 1 7.275 0.021 . . . . . A 38 PHE HE1 . 25753 1 384 . 1 1 38 38 PHE HE2 H 1 7.275 0.021 . . . . . A 38 PHE HE2 . 25753 1 385 . 1 1 38 38 PHE CA C 13 56.500 0.000 . . . . . A 38 PHE CA . 25753 1 386 . 1 1 38 38 PHE CB C 13 43.013 0.050 . . . . . A 38 PHE CB . 25753 1 387 . 1 1 38 38 PHE N N 15 121.520 0.000 . . . . . A 38 PHE N . 25753 1 388 . 1 1 39 39 TYR H H 1 8.683 0.006 . . . . . A 39 TYR H . 25753 1 389 . 1 1 39 39 TYR HA H 1 4.612 0.001 . . . . . A 39 TYR HA . 25753 1 390 . 1 1 39 39 TYR HB2 H 1 2.793 0.009 . . . . . A 39 TYR HB2 . 25753 1 391 . 1 1 39 39 TYR HB3 H 1 2.788 0.010 . . . . . A 39 TYR HB3 . 25753 1 392 . 1 1 39 39 TYR HD1 H 1 6.952 0.012 . . . . . A 39 TYR HD1 . 25753 1 393 . 1 1 39 39 TYR HD2 H 1 6.952 0.012 . . . . . A 39 TYR HD2 . 25753 1 394 . 1 1 39 39 TYR HE1 H 1 6.730 0.000 . . . . . A 39 TYR HE1 . 25753 1 395 . 1 1 39 39 TYR HE2 H 1 6.730 0.000 . . . . . A 39 TYR HE2 . 25753 1 396 . 1 1 39 39 TYR CA C 13 57.800 0.000 . . . . . A 39 TYR CA . 25753 1 397 . 1 1 39 39 TYR CB C 13 38.100 0.000 . . . . . A 39 TYR CB . 25753 1 398 . 1 1 39 39 TYR N N 15 122.581 0.000 . . . . . A 39 TYR N . 25753 1 399 . 1 1 40 40 LYS H H 1 8.319 0.009 . . . . . A 40 LYS H . 25753 1 400 . 1 1 40 40 LYS HA H 1 4.319 0.001 . . . . . A 40 LYS HA . 25753 1 401 . 1 1 40 40 LYS HB2 H 1 1.874 0.005 . . . . . A 40 LYS HB2 . 25753 1 402 . 1 1 40 40 LYS HB3 H 1 1.698 0.005 . . . . . A 40 LYS HB3 . 25753 1 403 . 1 1 40 40 LYS HG2 H 1 1.429 0.003 . . . . . A 40 LYS HG2 . 25753 1 404 . 1 1 40 40 LYS HD2 H 1 1.649 0.000 . . . . . A 40 LYS HD2 . 25753 1 405 . 1 1 40 40 LYS HE2 H 1 2.818 0.000 . . . . . A 40 LYS HE2 . 25753 1 406 . 1 1 40 40 LYS HE3 H 1 2.931 0.000 . . . . . A 40 LYS HE3 . 25753 1 407 . 1 1 40 40 LYS CA C 13 55.700 0.000 . . . . . A 40 LYS CA . 25753 1 408 . 1 1 40 40 LYS CB C 13 32.800 0.000 . . . . . A 40 LYS CB . 25753 1 409 . 1 1 40 40 LYS CG C 13 24.314 0.000 . . . . . A 40 LYS CG . 25753 1 410 . 1 1 40 40 LYS CD C 13 28.780 0.000 . . . . . A 40 LYS CD . 25753 1 411 . 1 1 40 40 LYS CE C 13 41.684 0.000 . . . . . A 40 LYS CE . 25753 1 412 . 1 1 40 40 LYS N N 15 126.022 0.000 . . . . . A 40 LYS N . 25753 1 413 . 1 1 41 41 GLU H H 1 8.657 0.008 . . . . . A 41 GLU H . 25753 1 414 . 1 1 41 41 GLU HA H 1 4.127 0.010 . . . . . A 41 GLU HA . 25753 1 415 . 1 1 41 41 GLU HB2 H 1 2.145 0.001 . . . . . A 41 GLU HB2 . 25753 1 416 . 1 1 41 41 GLU HB3 H 1 2.042 0.005 . . . . . A 41 GLU HB3 . 25753 1 417 . 1 1 41 41 GLU HG2 H 1 2.286 0.008 . . . . . A 41 GLU HG2 . 25753 1 418 . 1 1 41 41 GLU HG3 H 1 2.297 0.000 . . . . . A 41 GLU HG3 . 25753 1 419 . 1 1 41 41 GLU CA C 13 56.800 0.000 . . . . . A 41 GLU CA . 25753 1 420 . 1 1 41 41 GLU CB C 13 29.063 0.000 . . . . . A 41 GLU CB . 25753 1 421 . 1 1 41 41 GLU CG C 13 36.010 0.000 . . . . . A 41 GLU CG . 25753 1 422 . 1 1 41 41 GLU N N 15 120.017 0.000 . . . . . A 41 GLU N . 25753 1 423 . 1 1 42 42 LYS H H 1 8.468 0.020 . . . . . A 42 LYS H . 25753 1 424 . 1 1 42 42 LYS HA H 1 3.792 0.012 . . . . . A 42 LYS HA . 25753 1 425 . 1 1 42 42 LYS HB2 H 1 1.887 0.009 . . . . . A 42 LYS HB2 . 25753 1 426 . 1 1 42 42 LYS HB3 H 1 1.888 0.010 . . . . . A 42 LYS HB3 . 25753 1 427 . 1 1 42 42 LYS HG2 H 1 1.377 0.003 . . . . . A 42 LYS HG2 . 25753 1 428 . 1 1 42 42 LYS HD2 H 1 1.629 0.012 . . . . . A 42 LYS HD2 . 25753 1 429 . 1 1 42 42 LYS HE2 H 1 2.931 0.000 . . . . . A 42 LYS HE2 . 25753 1 430 . 1 1 42 42 LYS CA C 13 57.700 0.000 . . . . . A 42 LYS CA . 25753 1 431 . 1 1 42 42 LYS CB C 13 30.800 0.000 . . . . . A 42 LYS CB . 25753 1 432 . 1 1 42 42 LYS CG C 13 25.014 0.000 . . . . . A 42 LYS CG . 25753 1 433 . 1 1 42 42 LYS CD C 13 28.780 0.000 . . . . . A 42 LYS CD . 25753 1 434 . 1 1 42 42 LYS CE C 13 41.780 0.000 . . . . . A 42 LYS CE . 25753 1 435 . 1 1 42 42 LYS N N 15 116.887 0.000 . . . . . A 42 LYS N . 25753 1 436 . 1 1 43 43 ARG H H 1 8.165 0.004 . . . . . A 43 ARG H . 25753 1 437 . 1 1 43 43 ARG HA H 1 4.226 0.003 . . . . . A 43 ARG HA . 25753 1 438 . 1 1 43 43 ARG HB2 H 1 1.974 0.004 . . . . . A 43 ARG HB2 . 25753 1 439 . 1 1 43 43 ARG HB3 H 1 1.788 0.005 . . . . . A 43 ARG HB3 . 25753 1 440 . 1 1 43 43 ARG HG2 H 1 1.546 0.005 . . . . . A 43 ARG HG2 . 25753 1 441 . 1 1 43 43 ARG HG3 H 1 1.573 0.002 . . . . . A 43 ARG HG3 . 25753 1 442 . 1 1 43 43 ARG HD2 H 1 3.130 0.002 . . . . . A 43 ARG HD2 . 25753 1 443 . 1 1 43 43 ARG CA C 13 56.000 0.000 . . . . . A 43 ARG CA . 25753 1 444 . 1 1 43 43 ARG CB C 13 29.800 0.000 . . . . . A 43 ARG CB . 25753 1 445 . 1 1 43 43 ARG CG C 13 26.898 0.000 . . . . . A 43 ARG CG . 25753 1 446 . 1 1 43 43 ARG CD C 13 42.756 0.000 . . . . . A 43 ARG CD . 25753 1 447 . 1 1 43 43 ARG N N 15 115.559 0.000 . . . . . A 43 ARG N . 25753 1 448 . 1 1 44 44 ASN H H 1 7.983 0.007 . . . . . A 44 ASN H . 25753 1 449 . 1 1 44 44 ASN HA H 1 4.881 0.007 . . . . . A 44 ASN HA . 25753 1 450 . 1 1 44 44 ASN HB2 H 1 2.839 0.004 . . . . . A 44 ASN HB2 . 25753 1 451 . 1 1 44 44 ASN HB3 H 1 2.700 0.011 . . . . . A 44 ASN HB3 . 25753 1 452 . 1 1 44 44 ASN HD21 H 1 7.531 0.002 . . . . . A 44 ASN HD21 . 25753 1 453 . 1 1 44 44 ASN HD22 H 1 6.819 0.002 . . . . . A 44 ASN HD22 . 25753 1 454 . 1 1 44 44 ASN CA C 13 52.400 0.000 . . . . . A 44 ASN CA . 25753 1 455 . 1 1 44 44 ASN CB C 13 39.200 0.000 . . . . . A 44 ASN CB . 25753 1 456 . 1 1 44 44 ASN N N 15 117.868 0.000 . . . . . A 44 ASN N . 25753 1 457 . 1 1 44 44 ASN ND2 N 15 111.460 0.000 . . . . . A 44 ASN ND2 . 25753 1 458 . 1 1 45 45 LEU H H 1 8.193 0.008 . . . . . A 45 LEU H . 25753 1 459 . 1 1 45 45 LEU HA H 1 4.306 0.004 . . . . . A 45 LEU HA . 25753 1 460 . 1 1 45 45 LEU HB2 H 1 1.262 0.008 . . . . . A 45 LEU HB2 . 25753 1 461 . 1 1 45 45 LEU HB3 H 1 1.528 0.002 . . . . . A 45 LEU HB3 . 25753 1 462 . 1 1 45 45 LEU HG H 1 1.308 0.008 . . . . . A 45 LEU HG . 25753 1 463 . 1 1 45 45 LEU HD11 H 1 0.529 0.000 . . . . . A 45 LEU HD11 . 25753 1 464 . 1 1 45 45 LEU HD12 H 1 0.529 0.000 . . . . . A 45 LEU HD12 . 25753 1 465 . 1 1 45 45 LEU HD13 H 1 0.529 0.000 . . . . . A 45 LEU HD13 . 25753 1 466 . 1 1 45 45 LEU HD21 H 1 0.369 0.003 . . . . . A 45 LEU HD21 . 25753 1 467 . 1 1 45 45 LEU HD22 H 1 0.369 0.003 . . . . . A 45 LEU HD22 . 25753 1 468 . 1 1 45 45 LEU HD23 H 1 0.369 0.003 . . . . . A 45 LEU HD23 . 25753 1 469 . 1 1 45 45 LEU CA C 13 55.100 0.000 . . . . . A 45 LEU CA . 25753 1 470 . 1 1 45 45 LEU CB C 13 43.067 0.000 . . . . . A 45 LEU CB . 25753 1 471 . 1 1 45 45 LEU CG C 13 26.409 0.000 . . . . . A 45 LEU CG . 25753 1 472 . 1 1 45 45 LEU CD1 C 13 25.083 0.000 . . . . . A 45 LEU CD1 . 25753 1 473 . 1 1 45 45 LEU CD2 C 13 23.216 0.000 . . . . . A 45 LEU CD2 . 25753 1 474 . 1 1 45 45 LEU N N 15 125.712 0.000 . . . . . A 45 LEU N . 25753 1 475 . 1 1 46 46 GLN H H 1 8.425 0.009 . . . . . A 46 GLN H . 25753 1 476 . 1 1 46 46 GLN HA H 1 4.665 0.006 . . . . . A 46 GLN HA . 25753 1 477 . 1 1 46 46 GLN HB2 H 1 2.002 0.004 . . . . . A 46 GLN HB2 . 25753 1 478 . 1 1 46 46 GLN HB3 H 1 1.856 0.002 . . . . . A 46 GLN HB3 . 25753 1 479 . 1 1 46 46 GLN HG2 H 1 2.266 0.008 . . . . . A 46 GLN HG2 . 25753 1 480 . 1 1 46 46 GLN HG3 H 1 2.266 0.008 . . . . . A 46 GLN HG3 . 25753 1 481 . 1 1 46 46 GLN HE21 H 1 6.702 0.006 . . . . . A 46 GLN HE21 . 25753 1 482 . 1 1 46 46 GLN HE22 H 1 7.438 0.012 . . . . . A 46 GLN HE22 . 25753 1 483 . 1 1 46 46 GLN CA C 13 54.000 0.000 . . . . . A 46 GLN CA . 25753 1 484 . 1 1 46 46 GLN CB C 13 32.961 0.000 . . . . . A 46 GLN CB . 25753 1 485 . 1 1 46 46 GLN CG C 13 33.674 0.000 . . . . . A 46 GLN CG . 25753 1 486 . 1 1 46 46 GLN N N 15 120.613 0.000 . . . . . A 46 GLN N . 25753 1 487 . 1 1 46 46 GLN NE2 N 15 110.329 0.000 . . . . . A 46 GLN NE2 . 25753 1 488 . 1 1 47 47 CYS H H 1 9.198 0.003 . . . . . A 47 CYS H . 25753 1 489 . 1 1 47 47 CYS HA H 1 4.803 0.016 . . . . . A 47 CYS HA . 25753 1 490 . 1 1 47 47 CYS HB2 H 1 1.692 0.005 . . . . . A 47 CYS HB2 . 25753 1 491 . 1 1 47 47 CYS HB3 H 1 2.520 0.007 . . . . . A 47 CYS HB3 . 25753 1 492 . 1 1 47 47 CYS CA C 13 54.700 0.000 . . . . . A 47 CYS CA . 25753 1 493 . 1 1 47 47 CYS CB C 13 38.000 0.000 . . . . . A 47 CYS CB . 25753 1 494 . 1 1 47 47 CYS N N 15 122.193 0.000 . . . . . A 47 CYS N . 25753 1 495 . 1 1 48 48 ILE H H 1 8.696 0.015 . . . . . A 48 ILE H . 25753 1 496 . 1 1 48 48 ILE HA H 1 4.300 0.008 . . . . . A 48 ILE HA . 25753 1 497 . 1 1 48 48 ILE HB H 1 2.091 0.005 . . . . . A 48 ILE HB . 25753 1 498 . 1 1 48 48 ILE HG12 H 1 1.554 0.006 . . . . . A 48 ILE HG12 . 25753 1 499 . 1 1 48 48 ILE HG13 H 1 1.092 0.006 . . . . . A 48 ILE HG13 . 25753 1 500 . 1 1 48 48 ILE HG21 H 1 0.717 0.002 . . . . . A 48 ILE HG21 . 25753 1 501 . 1 1 48 48 ILE HG22 H 1 0.717 0.002 . . . . . A 48 ILE HG22 . 25753 1 502 . 1 1 48 48 ILE HG23 H 1 0.717 0.002 . . . . . A 48 ILE HG23 . 25753 1 503 . 1 1 48 48 ILE HD11 H 1 0.685 0.006 . . . . . A 48 ILE HD11 . 25753 1 504 . 1 1 48 48 ILE HD12 H 1 0.685 0.006 . . . . . A 48 ILE HD12 . 25753 1 505 . 1 1 48 48 ILE HD13 H 1 0.685 0.006 . . . . . A 48 ILE HD13 . 25753 1 506 . 1 1 48 48 ILE CA C 13 60.200 0.000 . . . . . A 48 ILE CA . 25753 1 507 . 1 1 48 48 ILE CB C 13 38.100 0.000 . . . . . A 48 ILE CB . 25753 1 508 . 1 1 48 48 ILE CG1 C 13 27.393 0.000 . . . . . A 48 ILE CG1 . 25753 1 509 . 1 1 48 48 ILE CG2 C 13 17.847 0.000 . . . . . A 48 ILE CG2 . 25753 1 510 . 1 1 48 48 ILE CD1 C 13 12.074 0.000 . . . . . A 48 ILE CD1 . 25753 1 511 . 1 1 48 48 ILE N N 15 129.093 0.000 . . . . . A 48 ILE N . 25753 1 512 . 1 1 49 49 CYS H H 1 8.555 0.005 . . . . . A 49 CYS H . 25753 1 513 . 1 1 49 49 CYS HA H 1 5.267 0.007 . . . . . A 49 CYS HA . 25753 1 514 . 1 1 49 49 CYS HB2 H 1 2.597 0.001 . . . . . A 49 CYS HB2 . 25753 1 515 . 1 1 49 49 CYS HB3 H 1 2.613 0.011 . . . . . A 49 CYS HB3 . 25753 1 516 . 1 1 49 49 CYS CA C 13 51.387 0.000 . . . . . A 49 CYS CA . 25753 1 517 . 1 1 49 49 CYS CB C 13 35.547 0.000 . . . . . A 49 CYS CB . 25753 1 518 . 1 1 49 49 CYS N N 15 126.279 0.000 . . . . . A 49 CYS N . 25753 1 519 . 1 1 50 50 ASP H H 1 8.813 0.006 . . . . . A 50 ASP H . 25753 1 520 . 1 1 50 50 ASP HA H 1 5.463 0.003 . . . . . A 50 ASP HA . 25753 1 521 . 1 1 50 50 ASP HB2 H 1 3.054 0.005 . . . . . A 50 ASP HB2 . 25753 1 522 . 1 1 50 50 ASP HB3 H 1 2.261 0.003 . . . . . A 50 ASP HB3 . 25753 1 523 . 1 1 50 50 ASP CA C 13 52.100 0.000 . . . . . A 50 ASP CA . 25753 1 524 . 1 1 50 50 ASP CB C 13 43.046 0.000 . . . . . A 50 ASP CB . 25753 1 525 . 1 1 50 50 ASP N N 15 122.491 0.000 . . . . . A 50 ASP N . 25753 1 526 . 1 1 51 51 TYR H H 1 9.633 0.004 . . . . . A 51 TYR H . 25753 1 527 . 1 1 51 51 TYR HA H 1 4.200 0.005 . . . . . A 51 TYR HA . 25753 1 528 . 1 1 51 51 TYR HB2 H 1 2.866 0.006 . . . . . A 51 TYR HB2 . 25753 1 529 . 1 1 51 51 TYR HB3 H 1 3.424 0.002 . . . . . A 51 TYR HB3 . 25753 1 530 . 1 1 51 51 TYR HD1 H 1 7.295 0.007 . . . . . A 51 TYR HD1 . 25753 1 531 . 1 1 51 51 TYR HD2 H 1 7.295 0.007 . . . . . A 51 TYR HD2 . 25753 1 532 . 1 1 51 51 TYR HE1 H 1 6.671 0.004 . . . . . A 51 TYR HE1 . 25753 1 533 . 1 1 51 51 TYR HE2 H 1 6.671 0.004 . . . . . A 51 TYR HE2 . 25753 1 534 . 1 1 51 51 TYR CA C 13 59.100 0.000 . . . . . A 51 TYR CA . 25753 1 535 . 1 1 51 51 TYR CB C 13 38.500 0.000 . . . . . A 51 TYR CB . 25753 1 536 . 1 1 51 51 TYR N N 15 124.921 0.000 . . . . . A 51 TYR N . 25753 1 537 . 1 1 52 52 CYS H H 1 9.550 0.005 . . . . . A 52 CYS H . 25753 1 538 . 1 1 52 52 CYS HA H 1 4.414 0.007 . . . . . A 52 CYS HA . 25753 1 539 . 1 1 52 52 CYS HB2 H 1 3.105 0.009 . . . . . A 52 CYS HB2 . 25753 1 540 . 1 1 52 52 CYS HB3 H 1 3.487 0.002 . . . . . A 52 CYS HB3 . 25753 1 541 . 1 1 52 52 CYS CA C 13 54.800 0.000 . . . . . A 52 CYS CA . 25753 1 542 . 1 1 52 52 CYS CB C 13 44.000 0.000 . . . . . A 52 CYS CB . 25753 1 543 . 1 1 52 52 CYS N N 15 120.435 0.000 . . . . . A 52 CYS N . 25753 1 544 . 1 1 53 53 GLU H H 1 8.335 0.006 . . . . . A 53 GLU H . 25753 1 545 . 1 1 53 53 GLU HA H 1 4.247 0.005 . . . . . A 53 GLU HA . 25753 1 546 . 1 1 53 53 GLU HB2 H 1 1.967 0.001 . . . . . A 53 GLU HB2 . 25753 1 547 . 1 1 53 53 GLU HB3 H 1 1.723 0.004 . . . . . A 53 GLU HB3 . 25753 1 548 . 1 1 53 53 GLU HG2 H 1 2.122 0.000 . . . . . A 53 GLU HG2 . 25753 1 549 . 1 1 53 53 GLU HG3 H 1 2.213 0.001 . . . . . A 53 GLU HG3 . 25753 1 550 . 1 1 53 53 GLU CA C 13 55.300 0.000 . . . . . A 53 GLU CA . 25753 1 551 . 1 1 53 53 GLU CB C 13 31.073 0.000 . . . . . A 53 GLU CB . 25753 1 552 . 1 1 53 53 GLU CG C 13 35.465 0.000 . . . . . A 53 GLU CG . 25753 1 553 . 1 1 53 53 GLU N N 15 120.972 0.000 . . . . . A 53 GLU N . 25753 1 554 . 1 1 54 54 TYR H H 1 7.754 0.003 . . . . . A 54 TYR H . 25753 1 555 . 1 1 54 54 TYR HA H 1 4.179 0.008 . . . . . A 54 TYR HA . 25753 1 556 . 1 1 54 54 TYR HB2 H 1 2.711 0.006 . . . . . A 54 TYR HB2 . 25753 1 557 . 1 1 54 54 TYR HB3 H 1 3.115 0.003 . . . . . A 54 TYR HB3 . 25753 1 558 . 1 1 54 54 TYR HD1 H 1 7.116 0.005 . . . . . A 54 TYR HD1 . 25753 1 559 . 1 1 54 54 TYR HD2 H 1 7.116 0.005 . . . . . A 54 TYR HD2 . 25753 1 560 . 1 1 54 54 TYR CA C 13 59.165 0.000 . . . . . A 54 TYR CA . 25753 1 561 . 1 1 54 54 TYR CB C 13 39.160 0.000 . . . . . A 54 TYR CB . 25753 1 562 . 1 1 54 54 TYR N N 15 125.458 0.000 . . . . . A 54 TYR N . 25753 1 stop_ save_