data_25755 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25755 _Entry.Title ; NMR structure of non-sweet mutant (ins18RI19) of sweet protein Brazzein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-14 _Entry.Accession_date 2015-08-14 _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. . . 25755 2 Marco Tonelli . . . . 25755 3 John Markley . L. . . 25755 4 Fariba Assadi-Porter . . . . 25755 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' . 25755 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Brazzein . 25755 'Sweet protein' . 25755 'non-sweet mutant ins18RI19' . 25755 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25755 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 159 25755 '15N chemical shifts' 59 25755 '1H chemical shifts' 359 25755 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 . 25755 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25753 'sweeter mutant (D40K) of sweet protein Brazzein' 25755 PDB 2N69 'BMRB Entry Tracking System' 25755 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25755 _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 non-sweet mutant (ins18RI19) 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. . . 25755 1 2 Marco Tonelli . . . . 25755 1 3 John Markley . L. . . 25755 1 4 Fariba Assadi-Porter . . . . 25755 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25755 _Assembly.ID 1 _Assembly.Name 'non-sweet mutant (ins18RI19) 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 . . . 25755 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25755 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Brz_RI _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 ; QDKCKKVYENYPVSKCQLRI ANQCNYDCKLDKHARSGECF YDEKRNLQCICDYCEY ; _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 56 _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 6778.738 _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 . 25755 1 2 2 ASP . 25755 1 3 3 LYS . 25755 1 4 4 CYS . 25755 1 5 5 LYS . 25755 1 6 6 LYS . 25755 1 7 7 VAL . 25755 1 8 8 TYR . 25755 1 9 9 GLU . 25755 1 10 10 ASN . 25755 1 11 11 TYR . 25755 1 12 12 PRO . 25755 1 13 13 VAL . 25755 1 14 14 SER . 25755 1 15 15 LYS . 25755 1 16 16 CYS . 25755 1 17 17 GLN . 25755 1 18 18 LEU . 25755 1 19 19 ARG . 25755 1 20 20 ILE . 25755 1 21 21 ALA . 25755 1 22 22 ASN . 25755 1 23 23 GLN . 25755 1 24 24 CYS . 25755 1 25 25 ASN . 25755 1 26 26 TYR . 25755 1 27 27 ASP . 25755 1 28 28 CYS . 25755 1 29 29 LYS . 25755 1 30 30 LEU . 25755 1 31 31 ASP . 25755 1 32 32 LYS . 25755 1 33 33 HIS . 25755 1 34 34 ALA . 25755 1 35 35 ARG . 25755 1 36 36 SER . 25755 1 37 37 GLY . 25755 1 38 38 GLU . 25755 1 39 39 CYS . 25755 1 40 40 PHE . 25755 1 41 41 TYR . 25755 1 42 42 ASP . 25755 1 43 43 GLU . 25755 1 44 44 LYS . 25755 1 45 45 ARG . 25755 1 46 46 ASN . 25755 1 47 47 LEU . 25755 1 48 48 GLN . 25755 1 49 49 CYS . 25755 1 50 50 ILE . 25755 1 51 51 CYS . 25755 1 52 52 ASP . 25755 1 53 53 TYR . 25755 1 54 54 CYS . 25755 1 55 55 GLU . 25755 1 56 56 TYR . 25755 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 25755 1 . ASP 2 2 25755 1 . LYS 3 3 25755 1 . CYS 4 4 25755 1 . LYS 5 5 25755 1 . LYS 6 6 25755 1 . VAL 7 7 25755 1 . TYR 8 8 25755 1 . GLU 9 9 25755 1 . ASN 10 10 25755 1 . TYR 11 11 25755 1 . PRO 12 12 25755 1 . VAL 13 13 25755 1 . SER 14 14 25755 1 . LYS 15 15 25755 1 . CYS 16 16 25755 1 . GLN 17 17 25755 1 . LEU 18 18 25755 1 . ARG 19 19 25755 1 . ILE 20 20 25755 1 . ALA 21 21 25755 1 . ASN 22 22 25755 1 . GLN 23 23 25755 1 . CYS 24 24 25755 1 . ASN 25 25 25755 1 . TYR 26 26 25755 1 . ASP 27 27 25755 1 . CYS 28 28 25755 1 . LYS 29 29 25755 1 . LEU 30 30 25755 1 . ASP 31 31 25755 1 . LYS 32 32 25755 1 . HIS 33 33 25755 1 . ALA 34 34 25755 1 . ARG 35 35 25755 1 . SER 36 36 25755 1 . GLY 37 37 25755 1 . GLU 38 38 25755 1 . CYS 39 39 25755 1 . PHE 40 40 25755 1 . TYR 41 41 25755 1 . ASP 42 42 25755 1 . GLU 43 43 25755 1 . LYS 44 44 25755 1 . ARG 45 45 25755 1 . ASN 46 46 25755 1 . LEU 47 47 25755 1 . GLN 48 48 25755 1 . CYS 49 49 25755 1 . ILE 50 50 25755 1 . CYS 51 51 25755 1 . ASP 52 52 25755 1 . TYR 53 53 25755 1 . CYS 54 54 25755 1 . GLU 55 55 25755 1 . TYR 56 56 25755 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 25755 _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 . . . . . . . . . . . . . 25755 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 25755 _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 . . . 25755 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25755 _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 Brz_RI '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1.5 . . mM . . . . 25755 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25755 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25755 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 25755 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 25755 1 pH 5.2 . pH 25755 1 pressure 1 . atm 25755 1 temperature 310 . K 25755 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25755 _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' . . 25755 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25755 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25755 _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' . . 25755 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25755 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25755 _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' . . 25755 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25755 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25755 _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' . . 25755 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25755 4 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 25755 _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' . . 25755 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25755 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 25755 _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' . . 25755 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25755 6 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25755 _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 . . 25755 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25755 7 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25755 _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' . . 25755 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25755 8 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25755 _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.' . . 25755 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25755 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 25755 _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 25755 _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 . . . 25755 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 25755 _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 . . . . . . . . . . . . . . . . 25755 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25755 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 25755 _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 . . . . . 25755 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25755 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25755 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 25755 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25755 1 2 '2D 1H-13C HSQC' . . . 25755 1 3 '3D CBCA(CO)NH' . . . 25755 1 4 '3D HNCO' . . . 25755 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN HA H 1 4.351 0.000 . . . . . A 1 GLN HA . 25755 1 2 . 1 1 1 1 GLN CA C 13 57.488 0.000 . . . . . A 1 GLN CA . 25755 1 3 . 1 1 2 2 ASP HA H 1 4.251 0.006 . . . . . A 2 ASP HA . 25755 1 4 . 1 1 2 2 ASP HB2 H 1 3.177 0.011 . . . . . A 2 ASP HB2 . 25755 1 5 . 1 1 2 2 ASP HB3 H 1 2.810 0.016 . . . . . A 2 ASP HB3 . 25755 1 6 . 1 1 2 2 ASP CA C 13 59.484 0.082 . . . . . A 2 ASP CA . 25755 1 7 . 1 1 2 2 ASP CB C 13 39.412 0.038 . . . . . A 2 ASP CB . 25755 1 8 . 1 1 3 3 LYS HA H 1 4.345 0.008 . . . . . A 3 LYS HA . 25755 1 9 . 1 1 3 3 LYS HB2 H 1 1.915 0.013 . . . . . A 3 LYS HB2 . 25755 1 10 . 1 1 3 3 LYS HB3 H 1 1.967 0.000 . . . . . A 3 LYS HB3 . 25755 1 11 . 1 1 3 3 LYS HG2 H 1 1.492 0.011 . . . . . A 3 LYS HG2 . 25755 1 12 . 1 1 3 3 LYS HG3 H 1 1.407 0.020 . . . . . A 3 LYS HG3 . 25755 1 13 . 1 1 3 3 LYS CA C 13 57.556 0.000 . . . . . A 3 LYS CA . 25755 1 14 . 1 1 3 3 LYS CB C 13 32.593 0.000 . . . . . A 3 LYS CB . 25755 1 15 . 1 1 3 3 LYS CG C 13 24.767 0.003 . . . . . A 3 LYS CG . 25755 1 16 . 1 1 4 4 CYS H H 1 8.486 0.002 . . . . . A 4 CYS H . 25755 1 17 . 1 1 4 4 CYS HA H 1 4.728 0.009 . . . . . A 4 CYS HA . 25755 1 18 . 1 1 4 4 CYS HB2 H 1 3.370 0.010 . . . . . A 4 CYS HB2 . 25755 1 19 . 1 1 4 4 CYS HB3 H 1 3.063 0.008 . . . . . A 4 CYS HB3 . 25755 1 20 . 1 1 4 4 CYS CA C 13 57.415 0.011 . . . . . A 4 CYS CA . 25755 1 21 . 1 1 4 4 CYS CB C 13 41.843 0.063 . . . . . A 4 CYS CB . 25755 1 22 . 1 1 4 4 CYS N N 15 117.049 0.008 . . . . . A 4 CYS N . 25755 1 23 . 1 1 5 5 LYS H H 1 8.007 0.003 . . . . . A 5 LYS H . 25755 1 24 . 1 1 5 5 LYS HA H 1 5.571 0.005 . . . . . A 5 LYS HA . 25755 1 25 . 1 1 5 5 LYS HB2 H 1 1.783 0.006 . . . . . A 5 LYS HB2 . 25755 1 26 . 1 1 5 5 LYS HB3 H 1 1.523 0.005 . . . . . A 5 LYS HB3 . 25755 1 27 . 1 1 5 5 LYS HG2 H 1 1.379 0.006 . . . . . A 5 LYS HG2 . 25755 1 28 . 1 1 5 5 LYS HG3 H 1 1.316 0.007 . . . . . A 5 LYS HG3 . 25755 1 29 . 1 1 5 5 LYS HD2 H 1 1.513 0.000 . . . . . A 5 LYS HD2 . 25755 1 30 . 1 1 5 5 LYS HD3 H 1 1.538 0.008 . . . . . A 5 LYS HD3 . 25755 1 31 . 1 1 5 5 LYS HE2 H 1 2.912 0.000 . . . . . A 5 LYS HE2 . 25755 1 32 . 1 1 5 5 LYS HE3 H 1 2.923 0.000 . . . . . A 5 LYS HE3 . 25755 1 33 . 1 1 5 5 LYS CA C 13 55.290 0.000 . . . . . A 5 LYS CA . 25755 1 34 . 1 1 5 5 LYS CB C 13 34.606 0.014 . . . . . A 5 LYS CB . 25755 1 35 . 1 1 5 5 LYS CG C 13 25.623 0.019 . . . . . A 5 LYS CG . 25755 1 36 . 1 1 5 5 LYS CD C 13 29.302 0.014 . . . . . A 5 LYS CD . 25755 1 37 . 1 1 5 5 LYS CE C 13 42.452 0.000 . . . . . A 5 LYS CE . 25755 1 38 . 1 1 5 5 LYS N N 15 118.790 0.006 . . . . . A 5 LYS N . 25755 1 39 . 1 1 6 6 LYS H H 1 9.014 0.006 . . . . . A 6 LYS H . 25755 1 40 . 1 1 6 6 LYS HA H 1 4.785 0.003 . . . . . A 6 LYS HA . 25755 1 41 . 1 1 6 6 LYS HB2 H 1 1.946 0.006 . . . . . A 6 LYS HB2 . 25755 1 42 . 1 1 6 6 LYS HB3 H 1 1.850 0.006 . . . . . A 6 LYS HB3 . 25755 1 43 . 1 1 6 6 LYS HG2 H 1 1.490 0.005 . . . . . A 6 LYS HG2 . 25755 1 44 . 1 1 6 6 LYS HG3 H 1 1.386 0.012 . . . . . A 6 LYS HG3 . 25755 1 45 . 1 1 6 6 LYS HD2 H 1 1.672 0.000 . . . . . A 6 LYS HD2 . 25755 1 46 . 1 1 6 6 LYS HD3 H 1 1.677 0.000 . . . . . A 6 LYS HD3 . 25755 1 47 . 1 1 6 6 LYS HE2 H 1 2.839 0.003 . . . . . A 6 LYS HE2 . 25755 1 48 . 1 1 6 6 LYS HE3 H 1 3.053 0.013 . . . . . A 6 LYS HE3 . 25755 1 49 . 1 1 6 6 LYS CA C 13 55.542 0.000 . . . . . A 6 LYS CA . 25755 1 50 . 1 1 6 6 LYS CB C 13 36.902 0.031 . . . . . A 6 LYS CB . 25755 1 51 . 1 1 6 6 LYS CG C 13 24.792 0.032 . . . . . A 6 LYS CG . 25755 1 52 . 1 1 6 6 LYS CE C 13 42.198 0.009 . . . . . A 6 LYS CE . 25755 1 53 . 1 1 6 6 LYS N N 15 121.177 0.023 . . . . . A 6 LYS N . 25755 1 54 . 1 1 7 7 VAL H H 1 8.837 0.012 . . . . . A 7 VAL H . 25755 1 55 . 1 1 7 7 VAL HA H 1 4.026 0.008 . . . . . A 7 VAL HA . 25755 1 56 . 1 1 7 7 VAL HB H 1 2.074 0.005 . . . . . A 7 VAL HB . 25755 1 57 . 1 1 7 7 VAL HG11 H 1 1.076 0.007 . . . . . A 7 VAL HG11 . 25755 1 58 . 1 1 7 7 VAL HG12 H 1 1.076 0.007 . . . . . A 7 VAL HG12 . 25755 1 59 . 1 1 7 7 VAL HG13 H 1 1.076 0.007 . . . . . A 7 VAL HG13 . 25755 1 60 . 1 1 7 7 VAL HG21 H 1 0.947 0.008 . . . . . A 7 VAL HG21 . 25755 1 61 . 1 1 7 7 VAL HG22 H 1 0.947 0.008 . . . . . A 7 VAL HG22 . 25755 1 62 . 1 1 7 7 VAL HG23 H 1 0.947 0.008 . . . . . A 7 VAL HG23 . 25755 1 63 . 1 1 7 7 VAL CA C 13 63.988 0.000 . . . . . A 7 VAL CA . 25755 1 64 . 1 1 7 7 VAL CB C 13 33.107 0.009 . . . . . A 7 VAL CB . 25755 1 65 . 1 1 7 7 VAL CG1 C 13 22.685 0.009 . . . . . A 7 VAL CG1 . 25755 1 66 . 1 1 7 7 VAL CG2 C 13 20.968 0.017 . . . . . A 7 VAL CG2 . 25755 1 67 . 1 1 7 7 VAL N N 15 127.629 0.002 . . . . . A 7 VAL N . 25755 1 68 . 1 1 8 8 TYR H H 1 9.251 0.005 . . . . . A 8 TYR H . 25755 1 69 . 1 1 8 8 TYR HA H 1 4.459 0.013 . . . . . A 8 TYR HA . 25755 1 70 . 1 1 8 8 TYR HB2 H 1 2.794 0.004 . . . . . A 8 TYR HB2 . 25755 1 71 . 1 1 8 8 TYR HB3 H 1 3.138 0.003 . . . . . A 8 TYR HB3 . 25755 1 72 . 1 1 8 8 TYR HD1 H 1 6.983 0.019 . . . . . A 8 TYR HD1 . 25755 1 73 . 1 1 8 8 TYR HD2 H 1 6.983 0.019 . . . . . A 8 TYR HD2 . 25755 1 74 . 1 1 8 8 TYR HE1 H 1 6.865 0.010 . . . . . A 8 TYR HE1 . 25755 1 75 . 1 1 8 8 TYR HE2 H 1 6.865 0.010 . . . . . A 8 TYR HE2 . 25755 1 76 . 1 1 8 8 TYR CA C 13 55.720 0.000 . . . . . A 8 TYR CA . 25755 1 77 . 1 1 8 8 TYR CB C 13 36.018 0.009 . . . . . A 8 TYR CB . 25755 1 78 . 1 1 8 8 TYR N N 15 130.003 0.004 . . . . . A 8 TYR N . 25755 1 79 . 1 1 9 9 GLU H H 1 9.072 0.005 . . . . . A 9 GLU H . 25755 1 80 . 1 1 9 9 GLU HA H 1 4.204 0.004 . . . . . A 9 GLU HA . 25755 1 81 . 1 1 9 9 GLU HB2 H 1 2.041 0.013 . . . . . A 9 GLU HB2 . 25755 1 82 . 1 1 9 9 GLU HB3 H 1 2.127 0.027 . . . . . A 9 GLU HB3 . 25755 1 83 . 1 1 9 9 GLU HG2 H 1 2.431 0.004 . . . . . A 9 GLU HG2 . 25755 1 84 . 1 1 9 9 GLU HG3 H 1 2.435 0.026 . . . . . A 9 GLU HG3 . 25755 1 85 . 1 1 9 9 GLU CA C 13 58.517 0.013 . . . . . A 9 GLU CA . 25755 1 86 . 1 1 9 9 GLU CB C 13 29.391 0.032 . . . . . A 9 GLU CB . 25755 1 87 . 1 1 9 9 GLU CG C 13 36.026 0.067 . . . . . A 9 GLU CG . 25755 1 88 . 1 1 9 9 GLU N N 15 130.851 0.003 . . . . . A 9 GLU N . 25755 1 89 . 1 1 10 10 ASN H H 1 9.301 0.003 . . . . . A 10 ASN H . 25755 1 90 . 1 1 10 10 ASN HA H 1 4.438 0.006 . . . . . A 10 ASN HA . 25755 1 91 . 1 1 10 10 ASN HB2 H 1 3.136 0.011 . . . . . A 10 ASN HB2 . 25755 1 92 . 1 1 10 10 ASN HB3 H 1 3.053 0.012 . . . . . A 10 ASN HB3 . 25755 1 93 . 1 1 10 10 ASN HD21 H 1 6.992 0.006 . . . . . A 10 ASN HD21 . 25755 1 94 . 1 1 10 10 ASN HD22 H 1 7.633 0.006 . . . . . A 10 ASN HD22 . 25755 1 95 . 1 1 10 10 ASN CA C 13 54.587 0.000 . . . . . A 10 ASN CA . 25755 1 96 . 1 1 10 10 ASN CB C 13 37.278 0.014 . . . . . A 10 ASN CB . 25755 1 97 . 1 1 10 10 ASN N N 15 116.120 0.007 . . . . . A 10 ASN N . 25755 1 98 . 1 1 10 10 ASN ND2 N 15 113.598 0.000 . . . . . A 10 ASN ND2 . 25755 1 99 . 1 1 11 11 TYR H H 1 7.550 0.005 . . . . . A 11 TYR H . 25755 1 100 . 1 1 11 11 TYR HA H 1 4.194 0.007 . . . . . A 11 TYR HA . 25755 1 101 . 1 1 11 11 TYR HB2 H 1 2.814 0.008 . . . . . A 11 TYR HB2 . 25755 1 102 . 1 1 11 11 TYR HB3 H 1 2.825 0.018 . . . . . A 11 TYR HB3 . 25755 1 103 . 1 1 11 11 TYR HD1 H 1 6.973 0.002 . . . . . A 11 TYR HD1 . 25755 1 104 . 1 1 11 11 TYR HD2 H 1 6.973 0.002 . . . . . A 11 TYR HD2 . 25755 1 105 . 1 1 11 11 TYR HE1 H 1 6.382 0.015 . . . . . A 11 TYR HE1 . 25755 1 106 . 1 1 11 11 TYR HE2 H 1 6.382 0.015 . . . . . A 11 TYR HE2 . 25755 1 107 . 1 1 11 11 TYR CA C 13 57.612 0.000 . . . . . A 11 TYR CA . 25755 1 108 . 1 1 11 11 TYR CB C 13 39.467 0.036 . . . . . A 11 TYR CB . 25755 1 109 . 1 1 11 11 TYR N N 15 122.436 0.006 . . . . . A 11 TYR N . 25755 1 110 . 1 1 12 12 PRO HA H 1 4.447 0.006 . . . . . A 12 PRO HA . 25755 1 111 . 1 1 12 12 PRO HB2 H 1 2.095 0.003 . . . . . A 12 PRO HB2 . 25755 1 112 . 1 1 12 12 PRO HB3 H 1 1.756 0.007 . . . . . A 12 PRO HB3 . 25755 1 113 . 1 1 12 12 PRO HG2 H 1 1.779 0.008 . . . . . A 12 PRO HG2 . 25755 1 114 . 1 1 12 12 PRO HG3 H 1 1.605 0.010 . . . . . A 12 PRO HG3 . 25755 1 115 . 1 1 12 12 PRO HD2 H 1 3.499 0.003 . . . . . A 12 PRO HD2 . 25755 1 116 . 1 1 12 12 PRO HD3 H 1 2.105 0.008 . . . . . A 12 PRO HD3 . 25755 1 117 . 1 1 12 12 PRO CA C 13 62.498 0.000 . . . . . A 12 PRO CA . 25755 1 118 . 1 1 12 12 PRO CB C 13 30.591 0.041 . . . . . A 12 PRO CB . 25755 1 119 . 1 1 12 12 PRO CG C 13 27.628 0.010 . . . . . A 12 PRO CG . 25755 1 120 . 1 1 12 12 PRO CD C 13 50.590 0.000 . . . . . A 12 PRO CD . 25755 1 121 . 1 1 13 13 VAL H H 1 8.169 0.005 . . . . . A 13 VAL H . 25755 1 122 . 1 1 13 13 VAL HA H 1 3.836 0.004 . . . . . A 13 VAL HA . 25755 1 123 . 1 1 13 13 VAL HB H 1 2.228 0.006 . . . . . A 13 VAL HB . 25755 1 124 . 1 1 13 13 VAL HG11 H 1 1.129 0.003 . . . . . A 13 VAL HG11 . 25755 1 125 . 1 1 13 13 VAL HG12 H 1 1.129 0.003 . . . . . A 13 VAL HG12 . 25755 1 126 . 1 1 13 13 VAL HG13 H 1 1.129 0.003 . . . . . A 13 VAL HG13 . 25755 1 127 . 1 1 13 13 VAL HG21 H 1 1.131 0.004 . . . . . A 13 VAL HG21 . 25755 1 128 . 1 1 13 13 VAL HG22 H 1 1.131 0.004 . . . . . A 13 VAL HG22 . 25755 1 129 . 1 1 13 13 VAL HG23 H 1 1.131 0.004 . . . . . A 13 VAL HG23 . 25755 1 130 . 1 1 13 13 VAL CA C 13 65.761 0.000 . . . . . A 13 VAL CA . 25755 1 131 . 1 1 13 13 VAL CB C 13 31.580 0.002 . . . . . A 13 VAL CB . 25755 1 132 . 1 1 13 13 VAL CG1 C 13 20.837 0.000 . . . . . A 13 VAL CG1 . 25755 1 133 . 1 1 13 13 VAL CG2 C 13 21.336 0.000 . . . . . A 13 VAL CG2 . 25755 1 134 . 1 1 13 13 VAL N N 15 124.506 0.004 . . . . . A 13 VAL N . 25755 1 135 . 1 1 14 14 SER H H 1 8.396 0.004 . . . . . A 14 SER H . 25755 1 136 . 1 1 14 14 SER HA H 1 4.206 0.006 . . . . . A 14 SER HA . 25755 1 137 . 1 1 14 14 SER HB2 H 1 3.887 0.006 . . . . . A 14 SER HB2 . 25755 1 138 . 1 1 14 14 SER HB3 H 1 3.907 0.016 . . . . . A 14 SER HB3 . 25755 1 139 . 1 1 14 14 SER CA C 13 61.194 0.005 . . . . . A 14 SER CA . 25755 1 140 . 1 1 14 14 SER CB C 13 62.041 0.022 . . . . . A 14 SER CB . 25755 1 141 . 1 1 14 14 SER N N 15 116.625 0.012 . . . . . A 14 SER N . 25755 1 142 . 1 1 15 15 LYS H H 1 7.791 0.009 . . . . . A 15 LYS H . 25755 1 143 . 1 1 15 15 LYS HA H 1 4.200 0.008 . . . . . A 15 LYS HA . 25755 1 144 . 1 1 15 15 LYS HB2 H 1 1.949 0.003 . . . . . A 15 LYS HB2 . 25755 1 145 . 1 1 15 15 LYS HB3 H 1 1.913 0.006 . . . . . A 15 LYS HB3 . 25755 1 146 . 1 1 15 15 LYS HG2 H 1 1.435 0.003 . . . . . A 15 LYS HG2 . 25755 1 147 . 1 1 15 15 LYS HG3 H 1 1.286 0.005 . . . . . A 15 LYS HG3 . 25755 1 148 . 1 1 15 15 LYS HD2 H 1 1.569 0.003 . . . . . A 15 LYS HD2 . 25755 1 149 . 1 1 15 15 LYS HD3 H 1 1.324 0.004 . . . . . A 15 LYS HD3 . 25755 1 150 . 1 1 15 15 LYS HE2 H 1 2.768 0.014 . . . . . A 15 LYS HE2 . 25755 1 151 . 1 1 15 15 LYS HE3 H 1 2.709 0.004 . . . . . A 15 LYS HE3 . 25755 1 152 . 1 1 15 15 LYS CA C 13 59.623 0.000 . . . . . A 15 LYS CA . 25755 1 153 . 1 1 15 15 LYS CB C 13 32.186 0.000 . . . . . A 15 LYS CB . 25755 1 154 . 1 1 15 15 LYS CG C 13 27.200 0.011 . . . . . A 15 LYS CG . 25755 1 155 . 1 1 15 15 LYS CD C 13 29.447 0.015 . . . . . A 15 LYS CD . 25755 1 156 . 1 1 15 15 LYS CE C 13 41.825 0.039 . . . . . A 15 LYS CE . 25755 1 157 . 1 1 15 15 LYS N N 15 120.843 0.003 . . . . . A 15 LYS N . 25755 1 158 . 1 1 16 16 CYS H H 1 7.870 0.006 . . . . . A 16 CYS H . 25755 1 159 . 1 1 16 16 CYS HA H 1 4.893 0.005 . . . . . A 16 CYS HA . 25755 1 160 . 1 1 16 16 CYS HB2 H 1 3.085 0.007 . . . . . A 16 CYS HB2 . 25755 1 161 . 1 1 16 16 CYS HB3 H 1 3.149 0.005 . . . . . A 16 CYS HB3 . 25755 1 162 . 1 1 16 16 CYS CA C 13 56.570 0.012 . . . . . A 16 CYS CA . 25755 1 163 . 1 1 16 16 CYS CB C 13 41.437 0.028 . . . . . A 16 CYS CB . 25755 1 164 . 1 1 16 16 CYS N N 15 115.949 0.005 . . . . . A 16 CYS N . 25755 1 165 . 1 1 17 17 GLN H H 1 7.560 0.007 . . . . . A 17 GLN H . 25755 1 166 . 1 1 17 17 GLN HA H 1 4.274 0.010 . . . . . A 17 GLN HA . 25755 1 167 . 1 1 17 17 GLN HB2 H 1 2.090 0.005 . . . . . A 17 GLN HB2 . 25755 1 168 . 1 1 17 17 GLN HB3 H 1 2.250 0.010 . . . . . A 17 GLN HB3 . 25755 1 169 . 1 1 17 17 GLN HG2 H 1 2.366 0.025 . . . . . A 17 GLN HG2 . 25755 1 170 . 1 1 17 17 GLN HG3 H 1 2.440 0.029 . . . . . A 17 GLN HG3 . 25755 1 171 . 1 1 17 17 GLN HE21 H 1 6.809 0.016 . . . . . A 17 GLN HE21 . 25755 1 172 . 1 1 17 17 GLN HE22 H 1 7.286 0.015 . . . . . A 17 GLN HE22 . 25755 1 173 . 1 1 17 17 GLN CA C 13 56.937 0.000 . . . . . A 17 GLN CA . 25755 1 174 . 1 1 17 17 GLN CB C 13 29.187 0.025 . . . . . A 17 GLN CB . 25755 1 175 . 1 1 17 17 GLN CG C 13 34.100 0.010 . . . . . A 17 GLN CG . 25755 1 176 . 1 1 17 17 GLN N N 15 117.241 0.004 . . . . . A 17 GLN N . 25755 1 177 . 1 1 17 17 GLN NE2 N 15 110.974 0.000 . . . . . A 17 GLN NE2 . 25755 1 178 . 1 1 18 18 LEU H H 1 7.369 0.005 . . . . . A 18 LEU H . 25755 1 179 . 1 1 18 18 LEU HA H 1 4.440 0.004 . . . . . A 18 LEU HA . 25755 1 180 . 1 1 18 18 LEU HB2 H 1 1.757 0.024 . . . . . A 18 LEU HB2 . 25755 1 181 . 1 1 18 18 LEU HB3 H 1 1.850 0.031 . . . . . A 18 LEU HB3 . 25755 1 182 . 1 1 18 18 LEU HG H 1 1.775 0.014 . . . . . A 18 LEU HG . 25755 1 183 . 1 1 18 18 LEU HD11 H 1 1.031 0.003 . . . . . A 18 LEU HD11 . 25755 1 184 . 1 1 18 18 LEU HD12 H 1 1.031 0.003 . . . . . A 18 LEU HD12 . 25755 1 185 . 1 1 18 18 LEU HD13 H 1 1.031 0.003 . . . . . A 18 LEU HD13 . 25755 1 186 . 1 1 18 18 LEU HD21 H 1 0.969 0.010 . . . . . A 18 LEU HD21 . 25755 1 187 . 1 1 18 18 LEU HD22 H 1 0.969 0.010 . . . . . A 18 LEU HD22 . 25755 1 188 . 1 1 18 18 LEU HD23 H 1 0.969 0.010 . . . . . A 18 LEU HD23 . 25755 1 189 . 1 1 18 18 LEU CA C 13 55.448 0.000 . . . . . A 18 LEU CA . 25755 1 190 . 1 1 18 18 LEU CB C 13 41.837 0.010 . . . . . A 18 LEU CB . 25755 1 191 . 1 1 18 18 LEU CG C 13 27.451 0.049 . . . . . A 18 LEU CG . 25755 1 192 . 1 1 18 18 LEU CD1 C 13 25.007 0.010 . . . . . A 18 LEU CD1 . 25755 1 193 . 1 1 18 18 LEU CD2 C 13 23.745 0.021 . . . . . A 18 LEU CD2 . 25755 1 194 . 1 1 18 18 LEU N N 15 120.537 0.007 . . . . . A 18 LEU N . 25755 1 195 . 1 1 19 19 ARG H H 1 8.447 0.010 . . . . . A 19 ARG H . 25755 1 196 . 1 1 19 19 ARG HA H 1 4.299 0.002 . . . . . A 19 ARG HA . 25755 1 197 . 1 1 19 19 ARG HB2 H 1 2.014 0.003 . . . . . A 19 ARG HB2 . 25755 1 198 . 1 1 19 19 ARG HB3 H 1 1.902 0.004 . . . . . A 19 ARG HB3 . 25755 1 199 . 1 1 19 19 ARG HG2 H 1 1.727 0.007 . . . . . A 19 ARG HG2 . 25755 1 200 . 1 1 19 19 ARG HG3 H 1 1.776 0.003 . . . . . A 19 ARG HG3 . 25755 1 201 . 1 1 19 19 ARG HD2 H 1 3.283 0.002 . . . . . A 19 ARG HD2 . 25755 1 202 . 1 1 19 19 ARG HD3 H 1 3.285 0.002 . . . . . A 19 ARG HD3 . 25755 1 203 . 1 1 19 19 ARG CA C 13 57.836 0.053 . . . . . A 19 ARG CA . 25755 1 204 . 1 1 19 19 ARG CB C 13 30.392 0.026 . . . . . A 19 ARG CB . 25755 1 205 . 1 1 19 19 ARG CG C 13 27.316 0.022 . . . . . A 19 ARG CG . 25755 1 206 . 1 1 19 19 ARG CD C 13 43.141 0.003 . . . . . A 19 ARG CD . 25755 1 207 . 1 1 19 19 ARG N N 15 121.697 0.004 . . . . . A 19 ARG N . 25755 1 208 . 1 1 20 20 ILE H H 1 7.758 0.010 . . . . . A 20 ILE H . 25755 1 209 . 1 1 20 20 ILE HA H 1 4.134 0.004 . . . . . A 20 ILE HA . 25755 1 210 . 1 1 20 20 ILE HB H 1 2.043 0.004 . . . . . A 20 ILE HB . 25755 1 211 . 1 1 20 20 ILE HG12 H 1 1.505 0.007 . . . . . A 20 ILE HG12 . 25755 1 212 . 1 1 20 20 ILE HG13 H 1 1.246 0.008 . . . . . A 20 ILE HG13 . 25755 1 213 . 1 1 20 20 ILE HG21 H 1 0.993 0.007 . . . . . A 20 ILE HG21 . 25755 1 214 . 1 1 20 20 ILE HG22 H 1 0.993 0.007 . . . . . A 20 ILE HG22 . 25755 1 215 . 1 1 20 20 ILE HG23 H 1 0.993 0.007 . . . . . A 20 ILE HG23 . 25755 1 216 . 1 1 20 20 ILE HD11 H 1 0.941 0.011 . . . . . A 20 ILE HD11 . 25755 1 217 . 1 1 20 20 ILE HD12 H 1 0.941 0.011 . . . . . A 20 ILE HD12 . 25755 1 218 . 1 1 20 20 ILE HD13 H 1 0.941 0.011 . . . . . A 20 ILE HD13 . 25755 1 219 . 1 1 20 20 ILE CA C 13 62.497 0.011 . . . . . A 20 ILE CA . 25755 1 220 . 1 1 20 20 ILE CB C 13 38.164 0.005 . . . . . A 20 ILE CB . 25755 1 221 . 1 1 20 20 ILE CG1 C 13 27.460 0.033 . . . . . A 20 ILE CG1 . 25755 1 222 . 1 1 20 20 ILE CG2 C 13 17.730 0.005 . . . . . A 20 ILE CG2 . 25755 1 223 . 1 1 20 20 ILE CD1 C 13 13.205 0.004 . . . . . A 20 ILE CD1 . 25755 1 224 . 1 1 20 20 ILE N N 15 116.439 0.004 . . . . . A 20 ILE N . 25755 1 225 . 1 1 21 21 ALA H H 1 7.727 0.007 . . . . . A 21 ALA H . 25755 1 226 . 1 1 21 21 ALA HA H 1 4.382 0.008 . . . . . A 21 ALA HA . 25755 1 227 . 1 1 21 21 ALA HB1 H 1 1.432 0.010 . . . . . A 21 ALA HB1 . 25755 1 228 . 1 1 21 21 ALA HB2 H 1 1.432 0.010 . . . . . A 21 ALA HB2 . 25755 1 229 . 1 1 21 21 ALA HB3 H 1 1.432 0.010 . . . . . A 21 ALA HB3 . 25755 1 230 . 1 1 21 21 ALA CA C 13 52.395 0.000 . . . . . A 21 ALA CA . 25755 1 231 . 1 1 21 21 ALA CB C 13 20.098 0.006 . . . . . A 21 ALA CB . 25755 1 232 . 1 1 21 21 ALA N N 15 122.642 0.005 . . . . . A 21 ALA N . 25755 1 233 . 1 1 22 22 ASN H H 1 8.307 0.010 . . . . . A 22 ASN H . 25755 1 234 . 1 1 22 22 ASN HA H 1 4.791 0.016 . . . . . A 22 ASN HA . 25755 1 235 . 1 1 22 22 ASN HB2 H 1 3.138 0.017 . . . . . A 22 ASN HB2 . 25755 1 236 . 1 1 22 22 ASN HB3 H 1 2.831 0.015 . . . . . A 22 ASN HB3 . 25755 1 237 . 1 1 22 22 ASN HD21 H 1 7.759 0.012 . . . . . A 22 ASN HD21 . 25755 1 238 . 1 1 22 22 ASN HD22 H 1 6.908 0.008 . . . . . A 22 ASN HD22 . 25755 1 239 . 1 1 22 22 ASN CA C 13 52.877 0.000 . . . . . A 22 ASN CA . 25755 1 240 . 1 1 22 22 ASN CB C 13 37.554 0.056 . . . . . A 22 ASN CB . 25755 1 241 . 1 1 22 22 ASN N N 15 116.616 0.000 . . . . . A 22 ASN N . 25755 1 242 . 1 1 22 22 ASN ND2 N 15 112.286 0.000 . . . . . A 22 ASN ND2 . 25755 1 243 . 1 1 23 23 GLN H H 1 8.542 0.005 . . . . . A 23 GLN H . 25755 1 244 . 1 1 23 23 GLN HA H 1 4.018 0.009 . . . . . A 23 GLN HA . 25755 1 245 . 1 1 23 23 GLN HB2 H 1 2.169 0.008 . . . . . A 23 GLN HB2 . 25755 1 246 . 1 1 23 23 GLN HB3 H 1 2.265 0.011 . . . . . A 23 GLN HB3 . 25755 1 247 . 1 1 23 23 GLN HG2 H 1 2.714 0.005 . . . . . A 23 GLN HG2 . 25755 1 248 . 1 1 23 23 GLN HG3 H 1 2.353 0.012 . . . . . A 23 GLN HG3 . 25755 1 249 . 1 1 23 23 GLN HE21 H 1 7.750 0.006 . . . . . A 23 GLN HE21 . 25755 1 250 . 1 1 23 23 GLN HE22 H 1 6.683 0.008 . . . . . A 23 GLN HE22 . 25755 1 251 . 1 1 23 23 GLN CA C 13 58.648 0.000 . . . . . A 23 GLN CA . 25755 1 252 . 1 1 23 23 GLN CB C 13 29.399 0.035 . . . . . A 23 GLN CB . 25755 1 253 . 1 1 23 23 GLN CG C 13 34.363 0.014 . . . . . A 23 GLN CG . 25755 1 254 . 1 1 23 23 GLN N N 15 124.357 0.008 . . . . . A 23 GLN N . 25755 1 255 . 1 1 23 23 GLN NE2 N 15 114.035 0.000 . . . . . A 23 GLN NE2 . 25755 1 256 . 1 1 24 24 CYS H H 1 8.352 0.006 . . . . . A 24 CYS H . 25755 1 257 . 1 1 24 24 CYS HA H 1 4.284 0.005 . . . . . A 24 CYS HA . 25755 1 258 . 1 1 24 24 CYS HB2 H 1 2.903 0.007 . . . . . A 24 CYS HB2 . 25755 1 259 . 1 1 24 24 CYS HB3 H 1 2.567 0.009 . . . . . A 24 CYS HB3 . 25755 1 260 . 1 1 24 24 CYS CA C 13 58.406 0.000 . . . . . A 24 CYS CA . 25755 1 261 . 1 1 24 24 CYS CB C 13 38.776 0.030 . . . . . A 24 CYS CB . 25755 1 262 . 1 1 24 24 CYS N N 15 118.909 0.038 . . . . . A 24 CYS N . 25755 1 263 . 1 1 25 25 ASN H H 1 7.504 0.005 . . . . . A 25 ASN H . 25755 1 264 . 1 1 25 25 ASN HA H 1 3.888 0.014 . . . . . A 25 ASN HA . 25755 1 265 . 1 1 25 25 ASN HB2 H 1 3.074 0.009 . . . . . A 25 ASN HB2 . 25755 1 266 . 1 1 25 25 ASN HB3 H 1 2.736 0.005 . . . . . A 25 ASN HB3 . 25755 1 267 . 1 1 25 25 ASN HD21 H 1 7.421 0.003 . . . . . A 25 ASN HD21 . 25755 1 268 . 1 1 25 25 ASN HD22 H 1 6.863 0.010 . . . . . A 25 ASN HD22 . 25755 1 269 . 1 1 25 25 ASN CA C 13 57.672 0.000 . . . . . A 25 ASN CA . 25755 1 270 . 1 1 25 25 ASN CB C 13 39.773 0.119 . . . . . A 25 ASN CB . 25755 1 271 . 1 1 25 25 ASN N N 15 118.182 0.005 . . . . . A 25 ASN N . 25755 1 272 . 1 1 25 25 ASN ND2 N 15 112.942 0.000 . . . . . A 25 ASN ND2 . 25755 1 273 . 1 1 26 26 TYR H H 1 7.322 0.005 . . . . . A 26 TYR H . 25755 1 274 . 1 1 26 26 TYR HA H 1 3.965 0.005 . . . . . A 26 TYR HA . 25755 1 275 . 1 1 26 26 TYR HB2 H 1 3.119 0.009 . . . . . A 26 TYR HB2 . 25755 1 276 . 1 1 26 26 TYR HB3 H 1 3.209 0.005 . . . . . A 26 TYR HB3 . 25755 1 277 . 1 1 26 26 TYR HE1 H 1 6.888 0.000 . . . . . A 26 TYR HE1 . 25755 1 278 . 1 1 26 26 TYR HE2 H 1 6.888 0.000 . . . . . A 26 TYR HE2 . 25755 1 279 . 1 1 26 26 TYR CA C 13 62.162 0.000 . . . . . A 26 TYR CA . 25755 1 280 . 1 1 26 26 TYR CB C 13 38.630 0.010 . . . . . A 26 TYR CB . 25755 1 281 . 1 1 26 26 TYR N N 15 117.354 0.002 . . . . . A 26 TYR N . 25755 1 282 . 1 1 27 27 ASP H H 1 9.218 0.007 . . . . . A 27 ASP H . 25755 1 283 . 1 1 27 27 ASP HA H 1 4.655 0.008 . . . . . A 27 ASP HA . 25755 1 284 . 1 1 27 27 ASP HB2 H 1 3.234 0.010 . . . . . A 27 ASP HB2 . 25755 1 285 . 1 1 27 27 ASP HB3 H 1 2.851 0.005 . . . . . A 27 ASP HB3 . 25755 1 286 . 1 1 27 27 ASP CB C 13 40.590 0.027 . . . . . A 27 ASP CB . 25755 1 287 . 1 1 27 27 ASP N N 15 119.874 0.015 . . . . . A 27 ASP N . 25755 1 288 . 1 1 28 28 CYS H H 1 9.171 0.137 . . . . . A 28 CYS H . 25755 1 289 . 1 1 28 28 CYS HA H 1 4.168 0.008 . . . . . A 28 CYS HA . 25755 1 290 . 1 1 28 28 CYS HB2 H 1 2.875 0.010 . . . . . A 28 CYS HB2 . 25755 1 291 . 1 1 28 28 CYS HB3 H 1 2.338 0.009 . . . . . A 28 CYS HB3 . 25755 1 292 . 1 1 28 28 CYS CA C 13 60.914 0.000 . . . . . A 28 CYS CA . 25755 1 293 . 1 1 28 28 CYS CB C 13 36.945 0.019 . . . . . A 28 CYS CB . 25755 1 294 . 1 1 28 28 CYS N N 15 119.782 0.017 . . . . . A 28 CYS N . 25755 1 295 . 1 1 29 29 LYS H H 1 7.546 0.008 . . . . . A 29 LYS H . 25755 1 296 . 1 1 29 29 LYS HA H 1 4.137 0.015 . . . . . A 29 LYS HA . 25755 1 297 . 1 1 29 29 LYS HB2 H 1 1.728 0.006 . . . . . A 29 LYS HB2 . 25755 1 298 . 1 1 29 29 LYS HB3 H 1 1.721 0.007 . . . . . A 29 LYS HB3 . 25755 1 299 . 1 1 29 29 LYS HG2 H 1 1.458 0.010 . . . . . A 29 LYS HG2 . 25755 1 300 . 1 1 29 29 LYS HG3 H 1 1.159 0.003 . . . . . A 29 LYS HG3 . 25755 1 301 . 1 1 29 29 LYS HD2 H 1 1.549 0.006 . . . . . A 29 LYS HD2 . 25755 1 302 . 1 1 29 29 LYS HD3 H 1 1.690 0.004 . . . . . A 29 LYS HD3 . 25755 1 303 . 1 1 29 29 LYS HE2 H 1 3.005 0.001 . . . . . A 29 LYS HE2 . 25755 1 304 . 1 1 29 29 LYS CA C 13 59.781 0.000 . . . . . A 29 LYS CA . 25755 1 305 . 1 1 29 29 LYS CB C 13 32.413 0.013 . . . . . A 29 LYS CB . 25755 1 306 . 1 1 29 29 LYS CG C 13 24.338 0.006 . . . . . A 29 LYS CG . 25755 1 307 . 1 1 29 29 LYS CD C 13 29.717 0.031 . . . . . A 29 LYS CD . 25755 1 308 . 1 1 29 29 LYS CE C 13 41.552 0.000 . . . . . A 29 LYS CE . 25755 1 309 . 1 1 29 29 LYS N N 15 119.663 0.002 . . . . . A 29 LYS N . 25755 1 310 . 1 1 30 30 LEU H H 1 8.226 0.006 . . . . . A 30 LEU H . 25755 1 311 . 1 1 30 30 LEU HA H 1 4.111 0.007 . . . . . A 30 LEU HA . 25755 1 312 . 1 1 30 30 LEU HB2 H 1 1.697 0.005 . . . . . A 30 LEU HB2 . 25755 1 313 . 1 1 30 30 LEU HB3 H 1 1.519 0.005 . . . . . A 30 LEU HB3 . 25755 1 314 . 1 1 30 30 LEU HG H 1 1.622 0.000 . . . . . A 30 LEU HG . 25755 1 315 . 1 1 30 30 LEU HD11 H 1 0.891 0.006 . . . . . A 30 LEU HD11 . 25755 1 316 . 1 1 30 30 LEU HD12 H 1 0.891 0.006 . . . . . A 30 LEU HD12 . 25755 1 317 . 1 1 30 30 LEU HD13 H 1 0.891 0.006 . . . . . A 30 LEU HD13 . 25755 1 318 . 1 1 30 30 LEU HD21 H 1 0.845 0.016 . . . . . A 30 LEU HD21 . 25755 1 319 . 1 1 30 30 LEU HD22 H 1 0.845 0.016 . . . . . A 30 LEU HD22 . 25755 1 320 . 1 1 30 30 LEU HD23 H 1 0.845 0.016 . . . . . A 30 LEU HD23 . 25755 1 321 . 1 1 30 30 LEU CA C 13 57.672 0.000 . . . . . A 30 LEU CA . 25755 1 322 . 1 1 30 30 LEU CB C 13 42.379 0.006 . . . . . A 30 LEU CB . 25755 1 323 . 1 1 30 30 LEU CG C 13 27.541 0.017 . . . . . A 30 LEU CG . 25755 1 324 . 1 1 30 30 LEU CD1 C 13 24.465 0.007 . . . . . A 30 LEU CD1 . 25755 1 325 . 1 1 30 30 LEU CD2 C 13 23.828 0.000 . . . . . A 30 LEU CD2 . 25755 1 326 . 1 1 30 30 LEU N N 15 119.987 0.004 . . . . . A 30 LEU N . 25755 1 327 . 1 1 31 31 ASP H H 1 9.019 0.005 . . . . . A 31 ASP H . 25755 1 328 . 1 1 31 31 ASP HA H 1 4.546 0.002 . . . . . A 31 ASP HA . 25755 1 329 . 1 1 31 31 ASP HB2 H 1 3.053 0.010 . . . . . A 31 ASP HB2 . 25755 1 330 . 1 1 31 31 ASP HB3 H 1 2.848 0.006 . . . . . A 31 ASP HB3 . 25755 1 331 . 1 1 31 31 ASP CA C 13 56.266 0.000 . . . . . A 31 ASP CA . 25755 1 332 . 1 1 31 31 ASP CB C 13 40.478 0.105 . . . . . A 31 ASP CB . 25755 1 333 . 1 1 31 31 ASP N N 15 116.853 0.004 . . . . . A 31 ASP N . 25755 1 334 . 1 1 32 32 LYS H H 1 6.639 0.008 . . . . . A 32 LYS H . 25755 1 335 . 1 1 32 32 LYS HA H 1 4.549 0.002 . . . . . A 32 LYS HA . 25755 1 336 . 1 1 32 32 LYS HB2 H 1 2.378 0.005 . . . . . A 32 LYS HB2 . 25755 1 337 . 1 1 32 32 LYS HB3 H 1 2.306 0.022 . . . . . A 32 LYS HB3 . 25755 1 338 . 1 1 32 32 LYS HG2 H 1 1.238 0.075 . . . . . A 32 LYS HG2 . 25755 1 339 . 1 1 32 32 LYS HG3 H 1 0.913 0.004 . . . . . A 32 LYS HG3 . 25755 1 340 . 1 1 32 32 LYS HD2 H 1 1.282 0.001 . . . . . A 32 LYS HD2 . 25755 1 341 . 1 1 32 32 LYS HE2 H 1 2.208 0.000 . . . . . A 32 LYS HE2 . 25755 1 342 . 1 1 32 32 LYS CA C 13 53.465 0.000 . . . . . A 32 LYS CA . 25755 1 343 . 1 1 32 32 LYS CB C 13 31.865 0.027 . . . . . A 32 LYS CB . 25755 1 344 . 1 1 32 32 LYS CG C 13 24.700 0.067 . . . . . A 32 LYS CG . 25755 1 345 . 1 1 32 32 LYS CD C 13 27.870 0.000 . . . . . A 32 LYS CD . 25755 1 346 . 1 1 32 32 LYS CE C 13 41.241 0.000 . . . . . A 32 LYS CE . 25755 1 347 . 1 1 32 32 LYS N N 15 112.075 0.004 . . . . . A 32 LYS N . 25755 1 348 . 1 1 33 33 HIS H H 1 7.065 0.005 . . . . . A 33 HIS H . 25755 1 349 . 1 1 33 33 HIS HA H 1 4.623 0.010 . . . . . A 33 HIS HA . 25755 1 350 . 1 1 33 33 HIS HB2 H 1 3.577 0.005 . . . . . A 33 HIS HB2 . 25755 1 351 . 1 1 33 33 HIS HB3 H 1 3.564 0.007 . . . . . A 33 HIS HB3 . 25755 1 352 . 1 1 33 33 HIS CA C 13 56.486 0.000 . . . . . A 33 HIS CA . 25755 1 353 . 1 1 33 33 HIS CB C 13 25.694 0.000 . . . . . A 33 HIS CB . 25755 1 354 . 1 1 33 33 HIS N N 15 112.955 0.006 . . . . . A 33 HIS N . 25755 1 355 . 1 1 34 34 ALA H H 1 7.716 0.007 . . . . . A 34 ALA H . 25755 1 356 . 1 1 34 34 ALA HA H 1 4.149 0.010 . . . . . A 34 ALA HA . 25755 1 357 . 1 1 34 34 ALA HB1 H 1 0.572 0.004 . . . . . A 34 ALA HB1 . 25755 1 358 . 1 1 34 34 ALA HB2 H 1 0.572 0.004 . . . . . A 34 ALA HB2 . 25755 1 359 . 1 1 34 34 ALA HB3 H 1 0.572 0.004 . . . . . A 34 ALA HB3 . 25755 1 360 . 1 1 34 34 ALA CA C 13 50.779 0.000 . . . . . A 34 ALA CA . 25755 1 361 . 1 1 34 34 ALA CB C 13 19.118 0.016 . . . . . A 34 ALA CB . 25755 1 362 . 1 1 34 34 ALA N N 15 120.177 0.005 . . . . . A 34 ALA N . 25755 1 363 . 1 1 35 35 ARG H H 1 8.295 0.009 . . . . . A 35 ARG H . 25755 1 364 . 1 1 35 35 ARG HA H 1 4.206 0.010 . . . . . A 35 ARG HA . 25755 1 365 . 1 1 35 35 ARG HB2 H 1 1.527 0.012 . . . . . A 35 ARG HB2 . 25755 1 366 . 1 1 35 35 ARG HB3 H 1 1.412 0.009 . . . . . A 35 ARG HB3 . 25755 1 367 . 1 1 35 35 ARG HG2 H 1 1.479 0.010 . . . . . A 35 ARG HG2 . 25755 1 368 . 1 1 35 35 ARG HG3 H 1 1.350 0.007 . . . . . A 35 ARG HG3 . 25755 1 369 . 1 1 35 35 ARG HD2 H 1 2.465 0.002 . . . . . A 35 ARG HD2 . 25755 1 370 . 1 1 35 35 ARG HD3 H 1 2.653 0.009 . . . . . A 35 ARG HD3 . 25755 1 371 . 1 1 35 35 ARG CA C 13 58.076 0.034 . . . . . A 35 ARG CA . 25755 1 372 . 1 1 35 35 ARG CB C 13 30.717 0.013 . . . . . A 35 ARG CB . 25755 1 373 . 1 1 35 35 ARG CG C 13 27.823 0.047 . . . . . A 35 ARG CG . 25755 1 374 . 1 1 35 35 ARG CD C 13 43.102 0.005 . . . . . A 35 ARG CD . 25755 1 375 . 1 1 35 35 ARG N N 15 116.636 0.006 . . . . . A 35 ARG N . 25755 1 376 . 1 1 36 36 SER H H 1 8.026 0.009 . . . . . A 36 SER H . 25755 1 377 . 1 1 36 36 SER HA H 1 4.646 0.007 . . . . . A 36 SER HA . 25755 1 378 . 1 1 36 36 SER HB2 H 1 4.169 0.004 . . . . . A 36 SER HB2 . 25755 1 379 . 1 1 36 36 SER HB3 H 1 4.021 0.002 . . . . . A 36 SER HB3 . 25755 1 380 . 1 1 36 36 SER CA C 13 57.703 0.000 . . . . . A 36 SER CA . 25755 1 381 . 1 1 36 36 SER CB C 13 65.425 0.000 . . . . . A 36 SER CB . 25755 1 382 . 1 1 36 36 SER N N 15 109.273 0.009 . . . . . A 36 SER N . 25755 1 383 . 1 1 37 37 GLY H H 1 8.679 0.003 . . . . . A 37 GLY H . 25755 1 384 . 1 1 37 37 GLY HA2 H 1 4.899 0.010 . . . . . A 37 GLY HA2 . 25755 1 385 . 1 1 37 37 GLY HA3 H 1 4.029 0.009 . . . . . A 37 GLY HA3 . 25755 1 386 . 1 1 37 37 GLY CA C 13 47.152 0.012 . . . . . A 37 GLY CA . 25755 1 387 . 1 1 37 37 GLY N N 15 107.305 0.006 . . . . . A 37 GLY N . 25755 1 388 . 1 1 38 38 GLU H H 1 8.351 0.009 . . . . . A 38 GLU H . 25755 1 389 . 1 1 38 38 GLU HA H 1 4.402 0.018 . . . . . A 38 GLU HA . 25755 1 390 . 1 1 38 38 GLU HB2 H 1 2.069 0.009 . . . . . A 38 GLU HB2 . 25755 1 391 . 1 1 38 38 GLU HB3 H 1 1.908 0.020 . . . . . A 38 GLU HB3 . 25755 1 392 . 1 1 38 38 GLU HG2 H 1 2.068 0.006 . . . . . A 38 GLU HG2 . 25755 1 393 . 1 1 38 38 GLU CA C 13 55.773 0.000 . . . . . A 38 GLU CA . 25755 1 394 . 1 1 38 38 GLU CB C 13 32.822 0.066 . . . . . A 38 GLU CB . 25755 1 395 . 1 1 38 38 GLU CG C 13 34.711 0.000 . . . . . A 38 GLU CG . 25755 1 396 . 1 1 38 38 GLU N N 15 119.065 0.022 . . . . . A 38 GLU N . 25755 1 397 . 1 1 39 39 CYS H H 1 8.839 0.008 . . . . . A 39 CYS H . 25755 1 398 . 1 1 39 39 CYS HA H 1 5.987 0.006 . . . . . A 39 CYS HA . 25755 1 399 . 1 1 39 39 CYS HB2 H 1 3.527 0.004 . . . . . A 39 CYS HB2 . 25755 1 400 . 1 1 39 39 CYS HB3 H 1 2.559 0.004 . . . . . A 39 CYS HB3 . 25755 1 401 . 1 1 39 39 CYS CA C 13 56.728 0.000 . . . . . A 39 CYS CA . 25755 1 402 . 1 1 39 39 CYS CB C 13 45.019 0.014 . . . . . A 39 CYS CB . 25755 1 403 . 1 1 39 39 CYS N N 15 121.636 0.003 . . . . . A 39 CYS N . 25755 1 404 . 1 1 40 40 PHE H H 1 9.214 0.010 . . . . . A 40 PHE H . 25755 1 405 . 1 1 40 40 PHE HA H 1 4.770 0.010 . . . . . A 40 PHE HA . 25755 1 406 . 1 1 40 40 PHE HB2 H 1 3.137 0.013 . . . . . A 40 PHE HB2 . 25755 1 407 . 1 1 40 40 PHE HB3 H 1 2.799 0.003 . . . . . A 40 PHE HB3 . 25755 1 408 . 1 1 40 40 PHE HD1 H 1 7.305 0.015 . . . . . A 40 PHE HD1 . 25755 1 409 . 1 1 40 40 PHE HD2 H 1 7.305 0.015 . . . . . A 40 PHE HD2 . 25755 1 410 . 1 1 40 40 PHE HE1 H 1 7.338 0.015 . . . . . A 40 PHE HE1 . 25755 1 411 . 1 1 40 40 PHE HE2 H 1 7.338 0.015 . . . . . A 40 PHE HE2 . 25755 1 412 . 1 1 40 40 PHE CA C 13 56.969 0.000 . . . . . A 40 PHE CA . 25755 1 413 . 1 1 40 40 PHE CB C 13 43.760 0.043 . . . . . A 40 PHE CB . 25755 1 414 . 1 1 40 40 PHE N N 15 121.987 0.045 . . . . . A 40 PHE N . 25755 1 415 . 1 1 41 41 TYR H H 1 8.557 0.005 . . . . . A 41 TYR H . 25755 1 416 . 1 1 41 41 TYR HA H 1 4.960 0.008 . . . . . A 41 TYR HA . 25755 1 417 . 1 1 41 41 TYR HB2 H 1 2.851 0.009 . . . . . A 41 TYR HB2 . 25755 1 418 . 1 1 41 41 TYR HB3 H 1 2.879 0.007 . . . . . A 41 TYR HB3 . 25755 1 419 . 1 1 41 41 TYR HD1 H 1 6.920 0.006 . . . . . A 41 TYR HD1 . 25755 1 420 . 1 1 41 41 TYR HD2 H 1 6.920 0.006 . . . . . A 41 TYR HD2 . 25755 1 421 . 1 1 41 41 TYR HE1 H 1 6.837 0.011 . . . . . A 41 TYR HE1 . 25755 1 422 . 1 1 41 41 TYR HE2 H 1 6.837 0.011 . . . . . A 41 TYR HE2 . 25755 1 423 . 1 1 41 41 TYR CA C 13 58.532 0.000 . . . . . A 41 TYR CA . 25755 1 424 . 1 1 41 41 TYR CB C 13 40.302 0.033 . . . . . A 41 TYR CB . 25755 1 425 . 1 1 41 41 TYR N N 15 121.905 0.000 . . . . . A 41 TYR N . 25755 1 426 . 1 1 42 42 ASP H H 1 8.603 0.010 . . . . . A 42 ASP H . 25755 1 427 . 1 1 42 42 ASP HA H 1 4.753 0.004 . . . . . A 42 ASP HA . 25755 1 428 . 1 1 42 42 ASP HB2 H 1 3.360 0.011 . . . . . A 42 ASP HB2 . 25755 1 429 . 1 1 42 42 ASP HB3 H 1 2.795 0.005 . . . . . A 42 ASP HB3 . 25755 1 430 . 1 1 42 42 ASP CA C 13 52.426 0.000 . . . . . A 42 ASP CA . 25755 1 431 . 1 1 42 42 ASP CB C 13 41.620 0.135 . . . . . A 42 ASP CB . 25755 1 432 . 1 1 42 42 ASP N N 15 123.133 0.007 . . . . . A 42 ASP N . 25755 1 433 . 1 1 43 43 GLU H H 1 9.081 0.004 . . . . . A 43 GLU H . 25755 1 434 . 1 1 43 43 GLU HA H 1 4.209 0.009 . . . . . A 43 GLU HA . 25755 1 435 . 1 1 43 43 GLU HB2 H 1 2.106 0.005 . . . . . A 43 GLU HB2 . 25755 1 436 . 1 1 43 43 GLU HB3 H 1 2.045 0.006 . . . . . A 43 GLU HB3 . 25755 1 437 . 1 1 43 43 GLU HG2 H 1 2.436 0.015 . . . . . A 43 GLU HG2 . 25755 1 438 . 1 1 43 43 GLU HG3 H 1 2.415 0.001 . . . . . A 43 GLU HG3 . 25755 1 439 . 1 1 43 43 GLU CA C 13 58.865 0.231 . . . . . A 43 GLU CA . 25755 1 440 . 1 1 43 43 GLU CB C 13 29.237 0.025 . . . . . A 43 GLU CB . 25755 1 441 . 1 1 43 43 GLU CG C 13 36.228 0.037 . . . . . A 43 GLU CG . 25755 1 442 . 1 1 43 43 GLU N N 15 118.012 0.002 . . . . . A 43 GLU N . 25755 1 443 . 1 1 44 44 LYS H H 1 8.162 0.012 . . . . . A 44 LYS H . 25755 1 444 . 1 1 44 44 LYS HA H 1 4.444 0.006 . . . . . A 44 LYS HA . 25755 1 445 . 1 1 44 44 LYS HB2 H 1 2.098 0.006 . . . . . A 44 LYS HB2 . 25755 1 446 . 1 1 44 44 LYS HB3 H 1 1.838 0.008 . . . . . A 44 LYS HB3 . 25755 1 447 . 1 1 44 44 LYS HG2 H 1 1.481 0.021 . . . . . A 44 LYS HG2 . 25755 1 448 . 1 1 44 44 LYS HG3 H 1 1.413 0.005 . . . . . A 44 LYS HG3 . 25755 1 449 . 1 1 44 44 LYS HD2 H 1 1.737 0.005 . . . . . A 44 LYS HD2 . 25755 1 450 . 1 1 44 44 LYS HD3 H 1 1.705 0.011 . . . . . A 44 LYS HD3 . 25755 1 451 . 1 1 44 44 LYS HE2 H 1 3.050 0.000 . . . . . A 44 LYS HE2 . 25755 1 452 . 1 1 44 44 LYS CA C 13 55.661 0.005 . . . . . A 44 LYS CA . 25755 1 453 . 1 1 44 44 LYS CB C 13 32.039 0.035 . . . . . A 44 LYS CB . 25755 1 454 . 1 1 44 44 LYS CG C 13 25.375 0.084 . . . . . A 44 LYS CG . 25755 1 455 . 1 1 44 44 LYS CD C 13 29.114 0.000 . . . . . A 44 LYS CD . 25755 1 456 . 1 1 44 44 LYS CE C 13 42.485 0.000 . . . . . A 44 LYS CE . 25755 1 457 . 1 1 44 44 LYS N N 15 120.047 0.000 . . . . . A 44 LYS N . 25755 1 458 . 1 1 45 45 ARG H H 1 8.335 0.010 . . . . . A 45 ARG H . 25755 1 459 . 1 1 45 45 ARG HA H 1 3.663 0.006 . . . . . A 45 ARG HA . 25755 1 460 . 1 1 45 45 ARG HB2 H 1 2.088 0.004 . . . . . A 45 ARG HB2 . 25755 1 461 . 1 1 45 45 ARG HB3 H 1 2.105 0.003 . . . . . A 45 ARG HB3 . 25755 1 462 . 1 1 45 45 ARG HG2 H 1 1.496 0.000 . . . . . A 45 ARG HG2 . 25755 1 463 . 1 1 45 45 ARG HG3 H 1 1.543 0.012 . . . . . A 45 ARG HG3 . 25755 1 464 . 1 1 45 45 ARG HD2 H 1 3.074 0.006 . . . . . A 45 ARG HD2 . 25755 1 465 . 1 1 45 45 ARG HD3 H 1 3.082 0.012 . . . . . A 45 ARG HD3 . 25755 1 466 . 1 1 45 45 ARG CA C 13 57.736 0.016 . . . . . A 45 ARG CA . 25755 1 467 . 1 1 45 45 ARG CB C 13 26.390 0.016 . . . . . A 45 ARG CB . 25755 1 468 . 1 1 45 45 ARG CG C 13 27.181 0.000 . . . . . A 45 ARG CG . 25755 1 469 . 1 1 45 45 ARG CD C 13 42.717 0.016 . . . . . A 45 ARG CD . 25755 1 470 . 1 1 45 45 ARG N N 15 113.453 0.005 . . . . . A 45 ARG N . 25755 1 471 . 1 1 46 46 ASN H H 1 8.745 0.005 . . . . . A 46 ASN H . 25755 1 472 . 1 1 46 46 ASN HA H 1 4.982 0.006 . . . . . A 46 ASN HA . 25755 1 473 . 1 1 46 46 ASN HB2 H 1 2.983 0.007 . . . . . A 46 ASN HB2 . 25755 1 474 . 1 1 46 46 ASN HB3 H 1 2.706 0.008 . . . . . A 46 ASN HB3 . 25755 1 475 . 1 1 46 46 ASN HD21 H 1 8.214 0.008 . . . . . A 46 ASN HD21 . 25755 1 476 . 1 1 46 46 ASN HD22 H 1 7.000 0.005 . . . . . A 46 ASN HD22 . 25755 1 477 . 1 1 46 46 ASN CA C 13 53.066 0.000 . . . . . A 46 ASN CA . 25755 1 478 . 1 1 46 46 ASN CB C 13 39.293 0.017 . . . . . A 46 ASN CB . 25755 1 479 . 1 1 46 46 ASN N N 15 118.207 0.003 . . . . . A 46 ASN N . 25755 1 480 . 1 1 46 46 ASN ND2 N 15 116.221 0.000 . . . . . A 46 ASN ND2 . 25755 1 481 . 1 1 47 47 LEU H H 1 8.509 0.011 . . . . . A 47 LEU H . 25755 1 482 . 1 1 47 47 LEU HA H 1 4.279 0.009 . . . . . A 47 LEU HA . 25755 1 483 . 1 1 47 47 LEU HB2 H 1 1.481 0.002 . . . . . A 47 LEU HB2 . 25755 1 484 . 1 1 47 47 LEU HB3 H 1 1.321 0.002 . . . . . A 47 LEU HB3 . 25755 1 485 . 1 1 47 47 LEU HG H 1 1.272 0.008 . . . . . A 47 LEU HG . 25755 1 486 . 1 1 47 47 LEU HD11 H 1 0.367 0.021 . . . . . A 47 LEU HD11 . 25755 1 487 . 1 1 47 47 LEU HD12 H 1 0.367 0.021 . . . . . A 47 LEU HD12 . 25755 1 488 . 1 1 47 47 LEU HD13 H 1 0.367 0.021 . . . . . A 47 LEU HD13 . 25755 1 489 . 1 1 47 47 LEU HD21 H 1 0.450 0.006 . . . . . A 47 LEU HD21 . 25755 1 490 . 1 1 47 47 LEU HD22 H 1 0.450 0.006 . . . . . A 47 LEU HD22 . 25755 1 491 . 1 1 47 47 LEU HD23 H 1 0.450 0.006 . . . . . A 47 LEU HD23 . 25755 1 492 . 1 1 47 47 LEU CA C 13 55.290 0.000 . . . . . A 47 LEU CA . 25755 1 493 . 1 1 47 47 LEU CB C 13 43.306 0.022 . . . . . A 47 LEU CB . 25755 1 494 . 1 1 47 47 LEU CG C 13 26.791 0.176 . . . . . A 47 LEU CG . 25755 1 495 . 1 1 47 47 LEU CD1 C 13 23.222 0.008 . . . . . A 47 LEU CD1 . 25755 1 496 . 1 1 47 47 LEU CD2 C 13 25.071 0.077 . . . . . A 47 LEU CD2 . 25755 1 497 . 1 1 47 47 LEU N N 15 125.815 0.009 . . . . . A 47 LEU N . 25755 1 498 . 1 1 48 48 GLN H H 1 8.589 0.013 . . . . . A 48 GLN H . 25755 1 499 . 1 1 48 48 GLN HA H 1 4.736 0.009 . . . . . A 48 GLN HA . 25755 1 500 . 1 1 48 48 GLN HB2 H 1 2.093 0.008 . . . . . A 48 GLN HB2 . 25755 1 501 . 1 1 48 48 GLN HB3 H 1 1.903 0.006 . . . . . A 48 GLN HB3 . 25755 1 502 . 1 1 48 48 GLN HG2 H 1 2.341 0.004 . . . . . A 48 GLN HG2 . 25755 1 503 . 1 1 48 48 GLN HE21 H 1 7.431 0.008 . . . . . A 48 GLN HE21 . 25755 1 504 . 1 1 48 48 GLN HE22 H 1 6.731 0.006 . . . . . A 48 GLN HE22 . 25755 1 505 . 1 1 48 48 GLN CA C 13 54.105 0.000 . . . . . A 48 GLN CA . 25755 1 506 . 1 1 48 48 GLN CB C 13 32.866 0.063 . . . . . A 48 GLN CB . 25755 1 507 . 1 1 48 48 GLN CG C 13 33.156 0.000 . . . . . A 48 GLN CG . 25755 1 508 . 1 1 48 48 GLN N N 15 120.834 0.009 . . . . . A 48 GLN N . 25755 1 509 . 1 1 48 48 GLN NE2 N 15 110.100 0.000 . . . . . A 48 GLN NE2 . 25755 1 510 . 1 1 49 49 CYS H H 1 9.247 0.012 . . . . . A 49 CYS H . 25755 1 511 . 1 1 49 49 CYS HA H 1 4.858 0.011 . . . . . A 49 CYS HA . 25755 1 512 . 1 1 49 49 CYS HB2 H 1 1.738 0.007 . . . . . A 49 CYS HB2 . 25755 1 513 . 1 1 49 49 CYS HB3 H 1 2.520 0.006 . . . . . A 49 CYS HB3 . 25755 1 514 . 1 1 49 49 CYS CA C 13 54.955 0.000 . . . . . A 49 CYS CA . 25755 1 515 . 1 1 49 49 CYS CB C 13 38.445 0.010 . . . . . A 49 CYS CB . 25755 1 516 . 1 1 49 49 CYS N N 15 121.829 0.011 . . . . . A 49 CYS N . 25755 1 517 . 1 1 50 50 ILE H H 1 8.787 0.009 . . . . . A 50 ILE H . 25755 1 518 . 1 1 50 50 ILE HA H 1 4.386 0.006 . . . . . A 50 ILE HA . 25755 1 519 . 1 1 50 50 ILE HB H 1 2.159 0.004 . . . . . A 50 ILE HB . 25755 1 520 . 1 1 50 50 ILE HG12 H 1 1.601 0.008 . . . . . A 50 ILE HG12 . 25755 1 521 . 1 1 50 50 ILE HG13 H 1 1.190 0.008 . . . . . A 50 ILE HG13 . 25755 1 522 . 1 1 50 50 ILE HG21 H 1 0.786 0.007 . . . . . A 50 ILE HG21 . 25755 1 523 . 1 1 50 50 ILE HG22 H 1 0.786 0.007 . . . . . A 50 ILE HG22 . 25755 1 524 . 1 1 50 50 ILE HG23 H 1 0.786 0.007 . . . . . A 50 ILE HG23 . 25755 1 525 . 1 1 50 50 ILE HD11 H 1 0.745 0.006 . . . . . A 50 ILE HD11 . 25755 1 526 . 1 1 50 50 ILE HD12 H 1 0.745 0.006 . . . . . A 50 ILE HD12 . 25755 1 527 . 1 1 50 50 ILE HD13 H 1 0.745 0.006 . . . . . A 50 ILE HD13 . 25755 1 528 . 1 1 50 50 ILE CA C 13 60.421 0.000 . . . . . A 50 ILE CA . 25755 1 529 . 1 1 50 50 ILE CB C 13 38.404 0.014 . . . . . A 50 ILE CB . 25755 1 530 . 1 1 50 50 ILE CG1 C 13 27.789 0.066 . . . . . A 50 ILE CG1 . 25755 1 531 . 1 1 50 50 ILE CG2 C 13 17.985 0.012 . . . . . A 50 ILE CG2 . 25755 1 532 . 1 1 50 50 ILE CD1 C 13 12.302 0.012 . . . . . A 50 ILE CD1 . 25755 1 533 . 1 1 50 50 ILE N N 15 129.010 0.000 . . . . . A 50 ILE N . 25755 1 534 . 1 1 51 51 CYS H H 1 8.556 0.012 . . . . . A 51 CYS H . 25755 1 535 . 1 1 51 51 CYS HA H 1 5.337 0.006 . . . . . A 51 CYS HA . 25755 1 536 . 1 1 51 51 CYS HB2 H 1 2.706 0.005 . . . . . A 51 CYS HB2 . 25755 1 537 . 1 1 51 51 CYS HB3 H 1 2.617 0.003 . . . . . A 51 CYS HB3 . 25755 1 538 . 1 1 51 51 CYS CA C 13 51.818 0.000 . . . . . A 51 CYS CA . 25755 1 539 . 1 1 51 51 CYS CB C 13 35.982 0.027 . . . . . A 51 CYS CB . 25755 1 540 . 1 1 51 51 CYS N N 15 126.108 0.007 . . . . . A 51 CYS N . 25755 1 541 . 1 1 52 52 ASP H H 1 8.826 0.007 . . . . . A 52 ASP H . 25755 1 542 . 1 1 52 52 ASP HA H 1 5.513 0.007 . . . . . A 52 ASP HA . 25755 1 543 . 1 1 52 52 ASP HB2 H 1 3.135 0.008 . . . . . A 52 ASP HB2 . 25755 1 544 . 1 1 52 52 ASP HB3 H 1 2.365 0.007 . . . . . A 52 ASP HB3 . 25755 1 545 . 1 1 52 52 ASP CA C 13 52.583 0.000 . . . . . A 52 ASP CA . 25755 1 546 . 1 1 52 52 ASP CB C 13 42.831 0.012 . . . . . A 52 ASP CB . 25755 1 547 . 1 1 52 52 ASP N N 15 122.342 0.003 . . . . . A 52 ASP N . 25755 1 548 . 1 1 53 53 TYR H H 1 9.734 0.005 . . . . . A 53 TYR H . 25755 1 549 . 1 1 53 53 TYR HA H 1 4.258 0.005 . . . . . A 53 TYR HA . 25755 1 550 . 1 1 53 53 TYR HB2 H 1 3.486 0.005 . . . . . A 53 TYR HB2 . 25755 1 551 . 1 1 53 53 TYR HB3 H 1 2.955 0.013 . . . . . A 53 TYR HB3 . 25755 1 552 . 1 1 53 53 TYR HD1 H 1 7.359 0.016 . . . . . A 53 TYR HD1 . 25755 1 553 . 1 1 53 53 TYR HD2 H 1 7.359 0.016 . . . . . A 53 TYR HD2 . 25755 1 554 . 1 1 53 53 TYR HE1 H 1 6.762 0.010 . . . . . A 53 TYR HE1 . 25755 1 555 . 1 1 53 53 TYR HE2 H 1 6.762 0.010 . . . . . A 53 TYR HE2 . 25755 1 556 . 1 1 53 53 TYR CA C 13 59.665 0.000 . . . . . A 53 TYR CA . 25755 1 557 . 1 1 53 53 TYR CB C 13 38.783 0.036 . . . . . A 53 TYR CB . 25755 1 558 . 1 1 53 53 TYR N N 15 125.370 0.009 . . . . . A 53 TYR N . 25755 1 559 . 1 1 54 54 CYS H H 1 9.478 0.012 . . . . . A 54 CYS H . 25755 1 560 . 1 1 54 54 CYS HA H 1 4.494 0.007 . . . . . A 54 CYS HA . 25755 1 561 . 1 1 54 54 CYS HB2 H 1 3.558 0.005 . . . . . A 54 CYS HB2 . 25755 1 562 . 1 1 54 54 CYS HB3 H 1 3.149 0.002 . . . . . A 54 CYS HB3 . 25755 1 563 . 1 1 54 54 CYS CA C 13 55.143 0.000 . . . . . A 54 CYS CA . 25755 1 564 . 1 1 54 54 CYS CB C 13 44.382 0.007 . . . . . A 54 CYS CB . 25755 1 565 . 1 1 54 54 CYS N N 15 120.418 0.003 . . . . . A 54 CYS N . 25755 1 566 . 1 1 55 55 GLU H H 1 8.423 0.004 . . . . . A 55 GLU H . 25755 1 567 . 1 1 55 55 GLU HA H 1 4.312 0.006 . . . . . A 55 GLU HA . 25755 1 568 . 1 1 55 55 GLU HB2 H 1 2.044 0.007 . . . . . A 55 GLU HB2 . 25755 1 569 . 1 1 55 55 GLU HB3 H 1 1.807 0.005 . . . . . A 55 GLU HB3 . 25755 1 570 . 1 1 55 55 GLU HG2 H 1 2.308 0.006 . . . . . A 55 GLU HG2 . 25755 1 571 . 1 1 55 55 GLU HG3 H 1 2.218 0.005 . . . . . A 55 GLU HG3 . 25755 1 572 . 1 1 55 55 GLU CA C 13 56.010 0.034 . . . . . A 55 GLU CA . 25755 1 573 . 1 1 55 55 GLU CB C 13 31.014 0.018 . . . . . A 55 GLU CB . 25755 1 574 . 1 1 55 55 GLU CG C 13 35.644 0.000 . . . . . A 55 GLU CG . 25755 1 575 . 1 1 55 55 GLU N N 15 121.097 0.007 . . . . . A 55 GLU N . 25755 1 576 . 1 1 56 56 TYR H H 1 7.742 0.004 . . . . . A 56 TYR H . 25755 1 577 . 1 1 56 56 TYR N N 15 125.347 0.006 . . . . . A 56 TYR N . 25755 1 stop_ save_