data_50517 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50517 _Entry.Title ; Nsp3c SUD-C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-19 _Entry.Accession_date 2020-10-19 _Entry.Last_release_date 2020-10-19 _Entry.Original_release_date 2020-10-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Angelo Gallo . . . . 50517 2 Aikaterini Tsika . C. . . 50517 3 Nikolaos Fourkiotis . K. . . 50517 4 Georgios Spyroulias . A. . . 50517 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50517 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 291 50517 '15N chemical shifts' 67 50517 '1H chemical shifts' 446 50517 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-04-19 2020-10-19 update BMRB 'update entry citation' 50517 1 . . 2021-01-25 2020-10-19 original author 'original release' 50517 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50516 'Nsp3c SUD-M' 50517 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50517 _Citation.ID 1 _Citation.Name 'citations 1' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33423172 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H,13C and 15N chemical shift assignments of the SUD domains of SARS-CoV-2 non-structural protein 3c: The SUD-M and SUD-C domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 1 _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 165 _Citation.Page_last 171 _Citation.Year 2021 _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 Angelo Gallo . . . . 50517 1 2 Aikaterini Tsika . C. . . 50517 1 3 Nikolaos Fourkiotis . K. . . 50517 1 4 Francesca Cantini . . . . 50517 1 5 Lucia Banci . . . . 50517 1 6 Sridhar Sreeramulu . . . . 50517 1 7 Harald Schwalbe . . . . 50517 1 8 Georgios Spyroulias . A. . . 50517 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50517 _Assembly.ID 1 _Assembly.Name Nsp3c_SUD_C _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 Nsp3c_SUD_C 1 $entity_1 . . yes native no no . . . 50517 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50517 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSEEHFIETISLAGSYKDWS YSGQSTQLGIEFLKRGDKSV YYTSNPTTFHLDGEVITFDN LKTLLS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'GS are leftover of the cleavage site. The sequence start with EE' _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50517 1 2 . SER . 50517 1 3 . GLU . 50517 1 4 . GLU . 50517 1 5 . HIS . 50517 1 6 . PHE . 50517 1 7 . ILE . 50517 1 8 . GLU . 50517 1 9 . THR . 50517 1 10 . ILE . 50517 1 11 . SER . 50517 1 12 . LEU . 50517 1 13 . ALA . 50517 1 14 . GLY . 50517 1 15 . SER . 50517 1 16 . TYR . 50517 1 17 . LYS . 50517 1 18 . ASP . 50517 1 19 . TRP . 50517 1 20 . SER . 50517 1 21 . TYR . 50517 1 22 . SER . 50517 1 23 . GLY . 50517 1 24 . GLN . 50517 1 25 . SER . 50517 1 26 . THR . 50517 1 27 . GLN . 50517 1 28 . LEU . 50517 1 29 . GLY . 50517 1 30 . ILE . 50517 1 31 . GLU . 50517 1 32 . PHE . 50517 1 33 . LEU . 50517 1 34 . LYS . 50517 1 35 . ARG . 50517 1 36 . GLY . 50517 1 37 . ASP . 50517 1 38 . LYS . 50517 1 39 . SER . 50517 1 40 . VAL . 50517 1 41 . TYR . 50517 1 42 . TYR . 50517 1 43 . THR . 50517 1 44 . SER . 50517 1 45 . ASN . 50517 1 46 . PRO . 50517 1 47 . THR . 50517 1 48 . THR . 50517 1 49 . PHE . 50517 1 50 . HIS . 50517 1 51 . LEU . 50517 1 52 . ASP . 50517 1 53 . GLY . 50517 1 54 . GLU . 50517 1 55 . VAL . 50517 1 56 . ILE . 50517 1 57 . THR . 50517 1 58 . PHE . 50517 1 59 . ASP . 50517 1 60 . ASN . 50517 1 61 . LEU . 50517 1 62 . LYS . 50517 1 63 . THR . 50517 1 64 . LEU . 50517 1 65 . LEU . 50517 1 66 . SER . 50517 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50517 1 . SER 2 2 50517 1 . GLU 3 3 50517 1 . GLU 4 4 50517 1 . HIS 5 5 50517 1 . PHE 6 6 50517 1 . ILE 7 7 50517 1 . GLU 8 8 50517 1 . THR 9 9 50517 1 . ILE 10 10 50517 1 . SER 11 11 50517 1 . LEU 12 12 50517 1 . ALA 13 13 50517 1 . GLY 14 14 50517 1 . SER 15 15 50517 1 . TYR 16 16 50517 1 . LYS 17 17 50517 1 . ASP 18 18 50517 1 . TRP 19 19 50517 1 . SER 20 20 50517 1 . TYR 21 21 50517 1 . SER 22 22 50517 1 . GLY 23 23 50517 1 . GLN 24 24 50517 1 . SER 25 25 50517 1 . THR 26 26 50517 1 . GLN 27 27 50517 1 . LEU 28 28 50517 1 . GLY 29 29 50517 1 . ILE 30 30 50517 1 . GLU 31 31 50517 1 . PHE 32 32 50517 1 . LEU 33 33 50517 1 . LYS 34 34 50517 1 . ARG 35 35 50517 1 . GLY 36 36 50517 1 . ASP 37 37 50517 1 . LYS 38 38 50517 1 . SER 39 39 50517 1 . VAL 40 40 50517 1 . TYR 41 41 50517 1 . TYR 42 42 50517 1 . THR 43 43 50517 1 . SER 44 44 50517 1 . ASN 45 45 50517 1 . PRO 46 46 50517 1 . THR 47 47 50517 1 . THR 48 48 50517 1 . PHE 49 49 50517 1 . HIS 50 50 50517 1 . LEU 51 51 50517 1 . ASP 52 52 50517 1 . GLY 53 53 50517 1 . GLU 54 54 50517 1 . VAL 55 55 50517 1 . ILE 56 56 50517 1 . THR 57 57 50517 1 . PHE 58 58 50517 1 . ASP 59 59 50517 1 . ASN 60 60 50517 1 . LEU 61 61 50517 1 . LYS 62 62 50517 1 . THR 63 63 50517 1 . LEU 64 64 50517 1 . LEU 65 65 50517 1 . SER 66 66 50517 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50517 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50517 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50517 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pGex4T-1 . . . 50517 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50517 _Sample.ID 1 _Sample.Name '#323 1007 Nsp3c (SUD_C)' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.73 . . mM . . . . 50517 1 2 NaPi 'natural abundance' . . . . . . 50 . . mM . . . . 50517 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50517 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50517 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 50517 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 50517 _Sample_condition_list.ID 1 _Sample_condition_list.Name '#323 1007 Nsp3c (SUD_C) 298K' _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' 104 . mM 50517 1 pH 7.2 . pH 50517 1 pressure 1 . atm 50517 1 temperature 298 . K 50517 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50517 _Software.ID 1 _Software.Type . _Software.Name LOGS _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50517 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50517 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50517 2 'peak picking' . 50517 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50517 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50517 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50517 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'UPAT AV700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50517 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 (Hb)CB(CgCd)HD no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 2 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 3 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 4 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 7 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 8 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 9 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 10 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 11 '2D HSQC HC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 12 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 13 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 14 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 15 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 16 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 17 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 18 (Hb)CB(CgCdCe)HE no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 19 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 20 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 21 HBHA(CBCACO)NH no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 22 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 23 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 24 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 25 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 26 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 27 '(H)CCH-TOCSY 3D' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 28 '2D HSQC HN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50517 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50517 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference DSS' _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 . . . . . 50517 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50517 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50517 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50517 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Nsp3c SUD-C' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 (Hb)CB(CgCd)HD . . . 50517 1 2 '2D HSQC HN' . . . 50517 1 3 '3D HN(CO)CACB' . . . 50517 1 4 '2D HSQC HN' . . . 50517 1 5 '3D HN(CA)CO' . . . 50517 1 6 '3D HNCO' . . . 50517 1 7 '2D HSQC HN' . . . 50517 1 8 '2D HSQC HN' . . . 50517 1 9 '2D HSQC HN' . . . 50517 1 10 '3D HN(CO)CA' . . . 50517 1 11 '2D HSQC HC' . . . 50517 1 12 '2D HSQC HN' . . . 50517 1 13 '3D HNCACB' . . . 50517 1 14 '2D HSQC HN' . . . 50517 1 15 '2D HSQC HN' . . . 50517 1 16 '1D 1H' . . . 50517 1 17 '3D HN(CO)CACB' . . . 50517 1 18 (Hb)CB(CgCdCe)HE . . . 50517 1 19 '1D 1H' . . . 50517 1 20 '2D HSQC HN' . . . 50517 1 21 HBHA(CBCACO)NH . . . 50517 1 22 '2D HSQC HN' . . . 50517 1 23 '2D HSQC HN' . . . 50517 1 24 '3D HN(CO)CACB' . . . 50517 1 25 '2D HSQC HN' . . . 50517 1 26 '3D HNCA' . . . 50517 1 27 '(H)CCH-TOCSY 3D' . . . 50517 1 28 '2D HSQC HN' . . . 50517 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50517 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER HA H 1 4.213 0.020 . 1 . . . . . 2 SER HA . 50517 1 2 . 1 . 1 2 2 SER HB2 H 1 3.856 0.020 . 2 . . . . . 2 SER HB2 . 50517 1 3 . 1 . 1 2 2 SER HB3 H 1 3.757 0.020 . 2 . . . . . 2 SER HB3 . 50517 1 4 . 1 . 1 2 2 SER C C 13 176.371 0.3 . 1 . . . . . 2 SER C . 50517 1 5 . 1 . 1 2 2 SER CA C 13 61.298 0.3 . 1 . . . . . 2 SER CA . 50517 1 6 . 1 . 1 2 2 SER CB C 13 63.266 0.3 . 1 . . . . . 2 SER CB . 50517 1 7 . 1 . 1 3 3 GLU H H 1 10.249 0.020 . 1 . . . . . 3 GLU H . 50517 1 8 . 1 . 1 3 3 GLU HA H 1 3.012 0.020 . 1 . . . . . 3 GLU HA . 50517 1 9 . 1 . 1 3 3 GLU HB2 H 1 1.603 0.020 . 2 . . . . . 3 GLU HB2 . 50517 1 10 . 1 . 1 3 3 GLU HB3 H 1 1.247 0.020 . 2 . . . . . 3 GLU HB3 . 50517 1 11 . 1 . 1 3 3 GLU HG2 H 1 2.141 0.020 . 2 . . . . . 3 GLU HG2 . 50517 1 12 . 1 . 1 3 3 GLU HG3 H 1 1.266 0.020 . 2 . . . . . 3 GLU HG3 . 50517 1 13 . 1 . 1 3 3 GLU C C 13 177.512 0.3 . 1 . . . . . 3 GLU C . 50517 1 14 . 1 . 1 3 3 GLU CA C 13 61.166 0.3 . 1 . . . . . 3 GLU CA . 50517 1 15 . 1 . 1 3 3 GLU CB C 13 27.990 0.3 . 1 . . . . . 3 GLU CB . 50517 1 16 . 1 . 1 3 3 GLU CG C 13 36.661 0.3 . 1 . . . . . 3 GLU CG . 50517 1 17 . 1 . 1 3 3 GLU N N 15 123.763 0.3 . 1 . . . . . 3 GLU N . 50517 1 18 . 1 . 1 4 4 GLU H H 1 7.994 0.020 . 1 . . . . . 4 GLU H . 50517 1 19 . 1 . 1 4 4 GLU HA H 1 3.626 0.020 . 1 . . . . . 4 GLU HA . 50517 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.028 0.020 . 2 . . . . . 4 GLU HB2 . 50517 1 21 . 1 . 1 4 4 GLU HB3 H 1 1.848 0.020 . 2 . . . . . 4 GLU HB3 . 50517 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.460 0.020 . 2 . . . . . 4 GLU HG2 . 50517 1 23 . 1 . 1 4 4 GLU HG3 H 1 1.874 0.020 . 2 . . . . . 4 GLU HG3 . 50517 1 24 . 1 . 1 4 4 GLU C C 13 179.246 0.3 . 1 . . . . . 4 GLU C . 50517 1 25 . 1 . 1 4 4 GLU CA C 13 61.128 0.3 . 1 . . . . . 4 GLU CA . 50517 1 26 . 1 . 1 4 4 GLU CB C 13 27.838 0.3 . 1 . . . . . 4 GLU CB . 50517 1 27 . 1 . 1 4 4 GLU CG C 13 37.732 0.3 . 1 . . . . . 4 GLU CG . 50517 1 28 . 1 . 1 4 4 GLU N N 15 117.355 0.3 . 1 . . . . . 4 GLU N . 50517 1 29 . 1 . 1 5 5 HIS H H 1 8.179 0.020 . 1 . . . . . 5 HIS H . 50517 1 30 . 1 . 1 5 5 HIS HA H 1 4.361 0.020 . 1 . . . . . 5 HIS HA . 50517 1 31 . 1 . 1 5 5 HIS HB2 H 1 3.146 0.020 . 1 . . . . . 5 HIS HB2 . 50517 1 32 . 1 . 1 5 5 HIS HB3 H 1 3.146 0.020 . 1 . . . . . 5 HIS HB3 . 50517 1 33 . 1 . 1 5 5 HIS HD2 H 1 7.100 0.020 . 1 . . . . . 5 HIS HD2 . 50517 1 34 . 1 . 1 5 5 HIS HE1 H 1 6.154 0.020 . 1 . . . . . 5 HIS HE1 . 50517 1 35 . 1 . 1 5 5 HIS C C 13 177.850 0.3 . 1 . . . . . 5 HIS C . 50517 1 36 . 1 . 1 5 5 HIS CA C 13 59.289 0.3 . 1 . . . . . 5 HIS CA . 50517 1 37 . 1 . 1 5 5 HIS CB C 13 30.225 0.3 . 1 . . . . . 5 HIS CB . 50517 1 38 . 1 . 1 5 5 HIS CD2 C 13 120.000 0.3 . 1 . . . . . 5 HIS CD2 . 50517 1 39 . 1 . 1 5 5 HIS CE1 C 13 129.514 0.3 . 1 . . . . . 5 HIS CE1 . 50517 1 40 . 1 . 1 5 5 HIS N N 15 120.324 0.3 . 1 . . . . . 5 HIS N . 50517 1 41 . 1 . 1 6 6 PHE H H 1 8.194 0.020 . 1 . . . . . 6 PHE H . 50517 1 42 . 1 . 1 6 6 PHE HA H 1 4.209 0.020 . 1 . . . . . 6 PHE HA . 50517 1 43 . 1 . 1 6 6 PHE HB2 H 1 3.386 0.020 . 2 . . . . . 6 PHE HB2 . 50517 1 44 . 1 . 1 6 6 PHE HB3 H 1 3.244 0.020 . 2 . . . . . 6 PHE HB3 . 50517 1 45 . 1 . 1 6 6 PHE HD1 H 1 7.251 0.020 . 1 . . . . . 6 PHE HD1 . 50517 1 46 . 1 . 1 6 6 PHE HD2 H 1 7.251 0.020 . 1 . . . . . 6 PHE HD2 . 50517 1 47 . 1 . 1 6 6 PHE HE1 H 1 6.878 0.020 . 1 . . . . . 6 PHE HE1 . 50517 1 48 . 1 . 1 6 6 PHE HE2 H 1 6.878 0.020 . 1 . . . . . 6 PHE HE2 . 50517 1 49 . 1 . 1 6 6 PHE C C 13 176.743 0.3 . 1 . . . . . 6 PHE C . 50517 1 50 . 1 . 1 6 6 PHE CA C 13 61.678 0.3 . 1 . . . . . 6 PHE CA . 50517 1 51 . 1 . 1 6 6 PHE CB C 13 39.834 0.3 . 1 . . . . . 6 PHE CB . 50517 1 52 . 1 . 1 6 6 PHE CD1 C 13 131.828 0.3 . 1 . . . . . 6 PHE CD1 . 50517 1 53 . 1 . 1 6 6 PHE CE1 C 13 131.147 0.3 . 1 . . . . . 6 PHE CE1 . 50517 1 54 . 1 . 1 6 6 PHE CE2 C 13 131.147 0.3 . 1 . . . . . 6 PHE CE2 . 50517 1 55 . 1 . 1 6 6 PHE N N 15 123.262 0.3 . 1 . . . . . 6 PHE N . 50517 1 56 . 1 . 1 7 7 ILE H H 1 7.757 0.020 . 1 . . . . . 7 ILE H . 50517 1 57 . 1 . 1 7 7 ILE HA H 1 3.451 0.020 . 1 . . . . . 7 ILE HA . 50517 1 58 . 1 . 1 7 7 ILE HB H 1 1.415 0.020 . 1 . . . . . 7 ILE HB . 50517 1 59 . 1 . 1 7 7 ILE HG12 H 1 -0.406 0.020 . 2 . . . . . 7 ILE HG12 . 50517 1 60 . 1 . 1 7 7 ILE HG13 H 1 1.410 0.020 . 2 . . . . . 7 ILE HG13 . 50517 1 61 . 1 . 1 7 7 ILE HG21 H 1 0.486 0.020 . 1 . . . . . 7 ILE HG2 . 50517 1 62 . 1 . 1 7 7 ILE HG22 H 1 0.486 0.020 . 1 . . . . . 7 ILE HG2 . 50517 1 63 . 1 . 1 7 7 ILE HG23 H 1 0.486 0.020 . 1 . . . . . 7 ILE HG2 . 50517 1 64 . 1 . 1 7 7 ILE HD11 H 1 -0.487 0.020 . 1 . . . . . 7 ILE HD1 . 50517 1 65 . 1 . 1 7 7 ILE HD12 H 1 -0.487 0.020 . 1 . . . . . 7 ILE HD1 . 50517 1 66 . 1 . 1 7 7 ILE HD13 H 1 -0.487 0.020 . 1 . . . . . 7 ILE HD1 . 50517 1 67 . 1 . 1 7 7 ILE C C 13 178.303 0.3 . 1 . . . . . 7 ILE C . 50517 1 68 . 1 . 1 7 7 ILE CA C 13 65.291 0.3 . 1 . . . . . 7 ILE CA . 50517 1 69 . 1 . 1 7 7 ILE CB C 13 38.670 0.3 . 1 . . . . . 7 ILE CB . 50517 1 70 . 1 . 1 7 7 ILE CG1 C 13 28.582 0.3 . 1 . . . . . 7 ILE CG1 . 50517 1 71 . 1 . 1 7 7 ILE CG2 C 13 17.061 0.3 . 1 . . . . . 7 ILE CG2 . 50517 1 72 . 1 . 1 7 7 ILE CD1 C 13 12.964 0.3 . 1 . . . . . 7 ILE CD1 . 50517 1 73 . 1 . 1 7 7 ILE N N 15 118.239 0.3 . 1 . . . . . 7 ILE N . 50517 1 74 . 1 . 1 8 8 GLU H H 1 8.145 0.020 . 1 . . . . . 8 GLU H . 50517 1 75 . 1 . 1 8 8 GLU HA H 1 3.748 0.020 . 1 . . . . . 8 GLU HA . 50517 1 76 . 1 . 1 8 8 GLU HB2 H 1 1.963 0.020 . 2 . . . . . 8 GLU HB2 . 50517 1 77 . 1 . 1 8 8 GLU HB3 H 1 1.990 0.020 . 2 . . . . . 8 GLU HB3 . 50517 1 78 . 1 . 1 8 8 GLU HG2 H 1 2.071 0.020 . 2 . . . . . 8 GLU HG2 . 50517 1 79 . 1 . 1 8 8 GLU HG3 H 1 2.155 0.020 . 2 . . . . . 8 GLU HG3 . 50517 1 80 . 1 . 1 8 8 GLU C C 13 179.384 0.3 . 1 . . . . . 8 GLU C . 50517 1 81 . 1 . 1 8 8 GLU CA C 13 59.557 0.3 . 1 . . . . . 8 GLU CA . 50517 1 82 . 1 . 1 8 8 GLU CB C 13 29.623 0.3 . 1 . . . . . 8 GLU CB . 50517 1 83 . 1 . 1 8 8 GLU CG C 13 36.103 0.3 . 1 . . . . . 8 GLU CG . 50517 1 84 . 1 . 1 8 8 GLU N N 15 119.774 0.3 . 1 . . . . . 8 GLU N . 50517 1 85 . 1 . 1 9 9 THR H H 1 8.371 0.020 . 1 . . . . . 9 THR H . 50517 1 86 . 1 . 1 9 9 THR HA H 1 3.689 0.020 . 1 . . . . . 9 THR HA . 50517 1 87 . 1 . 1 9 9 THR HB H 1 4.047 0.020 . 1 . . . . . 9 THR HB . 50517 1 88 . 1 . 1 9 9 THR HG21 H 1 1.071 0.020 . 1 . . . . . 9 THR HG2 . 50517 1 89 . 1 . 1 9 9 THR HG22 H 1 1.071 0.020 . 1 . . . . . 9 THR HG2 . 50517 1 90 . 1 . 1 9 9 THR HG23 H 1 1.071 0.020 . 1 . . . . . 9 THR HG2 . 50517 1 91 . 1 . 1 9 9 THR C C 13 177.337 0.3 . 1 . . . . . 9 THR C . 50517 1 92 . 1 . 1 9 9 THR CA C 13 66.491 0.3 . 1 . . . . . 9 THR CA . 50517 1 93 . 1 . 1 9 9 THR CB C 13 68.930 0.3 . 1 . . . . . 9 THR CB . 50517 1 94 . 1 . 1 9 9 THR CG2 C 13 21.252 0.3 . 1 . . . . . 9 THR CG2 . 50517 1 95 . 1 . 1 9 9 THR N N 15 114.502 0.3 . 1 . . . . . 9 THR N . 50517 1 96 . 1 . 1 10 10 ILE H H 1 7.941 0.020 . 1 . . . . . 10 ILE H . 50517 1 97 . 1 . 1 10 10 ILE HA H 1 3.575 0.020 . 1 . . . . . 10 ILE HA . 50517 1 98 . 1 . 1 10 10 ILE HB H 1 1.745 0.020 . 1 . . . . . 10 ILE HB . 50517 1 99 . 1 . 1 10 10 ILE HG12 H 1 0.756 0.020 . 2 . . . . . 10 ILE HG12 . 50517 1 100 . 1 . 1 10 10 ILE HG13 H 1 0.862 0.020 . 2 . . . . . 10 ILE HG13 . 50517 1 101 . 1 . 1 10 10 ILE HG21 H 1 0.478 0.020 . 1 . . . . . 10 ILE HG2 . 50517 1 102 . 1 . 1 10 10 ILE HG22 H 1 0.478 0.020 . 1 . . . . . 10 ILE HG2 . 50517 1 103 . 1 . 1 10 10 ILE HG23 H 1 0.478 0.020 . 1 . . . . . 10 ILE HG2 . 50517 1 104 . 1 . 1 10 10 ILE HD11 H 1 0.036 0.020 . 1 . . . . . 10 ILE HD1 . 50517 1 105 . 1 . 1 10 10 ILE HD12 H 1 0.036 0.020 . 1 . . . . . 10 ILE HD1 . 50517 1 106 . 1 . 1 10 10 ILE HD13 H 1 0.036 0.020 . 1 . . . . . 10 ILE HD1 . 50517 1 107 . 1 . 1 10 10 ILE C C 13 177.401 0.3 . 1 . . . . . 10 ILE C . 50517 1 108 . 1 . 1 10 10 ILE CA C 13 63.625 0.3 . 1 . . . . . 10 ILE CA . 50517 1 109 . 1 . 1 10 10 ILE CB C 13 35.736 0.3 . 1 . . . . . 10 ILE CB . 50517 1 110 . 1 . 1 10 10 ILE CG1 C 13 29.519 0.3 . 1 . . . . . 10 ILE CG1 . 50517 1 111 . 1 . 1 10 10 ILE CG2 C 13 19.022 0.3 . 1 . . . . . 10 ILE CG2 . 50517 1 112 . 1 . 1 10 10 ILE CD1 C 13 11.096 0.3 . 1 . . . . . 10 ILE CD1 . 50517 1 113 . 1 . 1 10 10 ILE N N 15 123.634 0.3 . 1 . . . . . 10 ILE N . 50517 1 114 . 1 . 1 11 11 SER H H 1 8.412 0.020 . 1 . . . . . 11 SER H . 50517 1 115 . 1 . 1 11 11 SER HA H 1 2.282 0.020 . 1 . . . . . 11 SER HA . 50517 1 116 . 1 . 1 11 11 SER HB2 H 1 3.427 0.020 . 2 . . . . . 11 SER HB2 . 50517 1 117 . 1 . 1 11 11 SER HB3 H 1 3.570 0.020 . 2 . . . . . 11 SER HB3 . 50517 1 118 . 1 . 1 11 11 SER C C 13 175.683 0.3 . 1 . . . . . 11 SER C . 50517 1 119 . 1 . 1 11 11 SER CA C 13 60.872 0.3 . 1 . . . . . 11 SER CA . 50517 1 120 . 1 . 1 11 11 SER CB C 13 62.539 0.3 . 1 . . . . . 11 SER CB . 50517 1 121 . 1 . 1 11 11 SER N N 15 117.198 0.3 . 1 . . . . . 11 SER N . 50517 1 122 . 1 . 1 12 12 LEU H H 1 7.158 0.020 . 1 . . . . . 12 LEU H . 50517 1 123 . 1 . 1 12 12 LEU HA H 1 4.058 0.020 . 1 . . . . . 12 LEU HA . 50517 1 124 . 1 . 1 12 12 LEU HB2 H 1 1.435 0.020 . 2 . . . . . 12 LEU HB2 . 50517 1 125 . 1 . 1 12 12 LEU HB3 H 1 1.643 0.020 . 2 . . . . . 12 LEU HB3 . 50517 1 126 . 1 . 1 12 12 LEU HG H 1 1.625 0.020 . 1 . . . . . 12 LEU HG . 50517 1 127 . 1 . 1 12 12 LEU HD11 H 1 0.804 0.020 . 2 . . . . . 12 LEU HD1 . 50517 1 128 . 1 . 1 12 12 LEU HD12 H 1 0.804 0.020 . 2 . . . . . 12 LEU HD1 . 50517 1 129 . 1 . 1 12 12 LEU HD13 H 1 0.804 0.020 . 2 . . . . . 12 LEU HD1 . 50517 1 130 . 1 . 1 12 12 LEU HD21 H 1 0.778 0.020 . 2 . . . . . 12 LEU HD2 . 50517 1 131 . 1 . 1 12 12 LEU HD22 H 1 0.778 0.020 . 2 . . . . . 12 LEU HD2 . 50517 1 132 . 1 . 1 12 12 LEU HD23 H 1 0.778 0.020 . 2 . . . . . 12 LEU HD2 . 50517 1 133 . 1 . 1 12 12 LEU C C 13 178.665 0.3 . 1 . . . . . 12 LEU C . 50517 1 134 . 1 . 1 12 12 LEU CA C 13 56.524 0.3 . 1 . . . . . 12 LEU CA . 50517 1 135 . 1 . 1 12 12 LEU CB C 13 42.222 0.3 . 1 . . . . . 12 LEU CB . 50517 1 136 . 1 . 1 12 12 LEU CG C 13 26.688 0.3 . 1 . . . . . 12 LEU CG . 50517 1 137 . 1 . 1 12 12 LEU CD1 C 13 24.831 0.3 . 1 . . . . . 12 LEU CD1 . 50517 1 138 . 1 . 1 12 12 LEU CD2 C 13 23.252 0.3 . 1 . . . . . 12 LEU CD2 . 50517 1 139 . 1 . 1 12 12 LEU N N 15 120.781 0.3 . 1 . . . . . 12 LEU N . 50517 1 140 . 1 . 1 13 13 ALA H H 1 7.674 0.020 . 1 . . . . . 13 ALA H . 50517 1 141 . 1 . 1 13 13 ALA HA H 1 4.180 0.020 . 1 . . . . . 13 ALA HA . 50517 1 142 . 1 . 1 13 13 ALA HB1 H 1 1.595 0.020 . 1 . . . . . 13 ALA HB . 50517 1 143 . 1 . 1 13 13 ALA HB2 H 1 1.595 0.020 . 1 . . . . . 13 ALA HB . 50517 1 144 . 1 . 1 13 13 ALA HB3 H 1 1.595 0.020 . 1 . . . . . 13 ALA HB . 50517 1 145 . 1 . 1 13 13 ALA C C 13 180.009 0.3 . 1 . . . . . 13 ALA C . 50517 1 146 . 1 . 1 13 13 ALA CA C 13 54.060 0.3 . 1 . . . . . 13 ALA CA . 50517 1 147 . 1 . 1 13 13 ALA CB C 13 19.661 0.3 . 1 . . . . . 13 ALA CB . 50517 1 148 . 1 . 1 13 13 ALA N N 15 121.239 0.3 . 1 . . . . . 13 ALA N . 50517 1 149 . 1 . 1 14 14 GLY H H 1 8.670 0.020 . 1 . . . . . 14 GLY H . 50517 1 150 . 1 . 1 14 14 GLY HA2 H 1 4.436 0.020 . 2 . . . . . 14 GLY HA1 . 50517 1 151 . 1 . 1 14 14 GLY HA3 H 1 3.518 0.020 . 2 . . . . . 14 GLY HA2 . 50517 1 152 . 1 . 1 14 14 GLY C C 13 173.623 0.3 . 1 . . . . . 14 GLY C . 50517 1 153 . 1 . 1 14 14 GLY CA C 13 45.805 0.3 . 1 . . . . . 14 GLY CA . 50517 1 154 . 1 . 1 14 14 GLY N N 15 104.421 0.3 . 1 . . . . . 14 GLY N . 50517 1 155 . 1 . 1 15 15 SER H H 1 7.536 0.020 . 1 . . . . . 15 SER H . 50517 1 156 . 1 . 1 15 15 SER HA H 1 4.625 0.020 . 1 . . . . . 15 SER HA . 50517 1 157 . 1 . 1 15 15 SER HB2 H 1 4.166 0.020 . 2 . . . . . 15 SER HB2 . 50517 1 158 . 1 . 1 15 15 SER HB3 H 1 3.819 0.020 . 2 . . . . . 15 SER HB3 . 50517 1 159 . 1 . 1 15 15 SER C C 13 172.174 0.3 . 1 . . . . . 15 SER C . 50517 1 160 . 1 . 1 15 15 SER CA C 13 57.661 0.3 . 1 . . . . . 15 SER CA . 50517 1 161 . 1 . 1 15 15 SER CB C 13 64.855 0.3 . 1 . . . . . 15 SER CB . 50517 1 162 . 1 . 1 15 15 SER N N 15 111.753 0.3 . 1 . . . . . 15 SER N . 50517 1 163 . 1 . 1 16 16 TYR H H 1 8.722 0.020 . 1 . . . . . 16 TYR H . 50517 1 164 . 1 . 1 16 16 TYR HA H 1 4.320 0.020 . 1 . . . . . 16 TYR HA . 50517 1 165 . 1 . 1 16 16 TYR HB2 H 1 2.617 0.020 . 1 . . . . . 16 TYR HB2 . 50517 1 166 . 1 . 1 16 16 TYR HB3 H 1 2.617 0.020 . 1 . . . . . 16 TYR HB3 . 50517 1 167 . 1 . 1 16 16 TYR HD1 H 1 7.004 0.020 . 1 . . . . . 16 TYR HD1 . 50517 1 168 . 1 . 1 16 16 TYR HD2 H 1 7.004 0.020 . 1 . . . . . 16 TYR HD2 . 50517 1 169 . 1 . 1 16 16 TYR HE1 H 1 6.860 0.020 . 1 . . . . . 16 TYR HE1 . 50517 1 170 . 1 . 1 16 16 TYR HE2 H 1 6.860 0.020 . 1 . . . . . 16 TYR HE2 . 50517 1 171 . 1 . 1 16 16 TYR C C 13 173.455 0.3 . 1 . . . . . 16 TYR C . 50517 1 172 . 1 . 1 16 16 TYR CA C 13 58.835 0.3 . 1 . . . . . 16 TYR CA . 50517 1 173 . 1 . 1 16 16 TYR CB C 13 40.641 0.3 . 1 . . . . . 16 TYR CB . 50517 1 174 . 1 . 1 16 16 TYR CD1 C 13 133.371 0.3 . 1 . . . . . 16 TYR CD1 . 50517 1 175 . 1 . 1 16 16 TYR CE1 C 13 118.085 0.3 . 1 . . . . . 16 TYR CE1 . 50517 1 176 . 1 . 1 16 16 TYR CE2 C 13 118.085 0.3 . 1 . . . . . 16 TYR CE2 . 50517 1 177 . 1 . 1 16 16 TYR N N 15 119.526 0.3 . 1 . . . . . 16 TYR N . 50517 1 178 . 1 . 1 17 17 LYS H H 1 8.933 0.020 . 1 . . . . . 17 LYS H . 50517 1 179 . 1 . 1 17 17 LYS HA H 1 3.487 0.020 . 1 . . . . . 17 LYS HA . 50517 1 180 . 1 . 1 17 17 LYS HB2 H 1 1.989 0.020 . 2 . . . . . 17 LYS HB2 . 50517 1 181 . 1 . 1 17 17 LYS HB3 H 1 1.752 0.020 . 2 . . . . . 17 LYS HB3 . 50517 1 182 . 1 . 1 17 17 LYS HG2 H 1 0.573 0.020 . 1 . . . . . 17 LYS HG2 . 50517 1 183 . 1 . 1 17 17 LYS HG3 H 1 0.573 0.020 . 1 . . . . . 17 LYS HG3 . 50517 1 184 . 1 . 1 17 17 LYS HD2 H 1 1.531 0.020 . 1 . . . . . 17 LYS HD2 . 50517 1 185 . 1 . 1 17 17 LYS HD3 H 1 1.531 0.020 . 1 . . . . . 17 LYS HD3 . 50517 1 186 . 1 . 1 17 17 LYS HE2 H 1 2.843 0.020 . 2 . . . . . 17 LYS HE2 . 50517 1 187 . 1 . 1 17 17 LYS HE3 H 1 2.764 0.020 . 2 . . . . . 17 LYS HE3 . 50517 1 188 . 1 . 1 17 17 LYS C C 13 176.121 0.3 . 1 . . . . . 17 LYS C . 50517 1 189 . 1 . 1 17 17 LYS CA C 13 58.715 0.3 . 1 . . . . . 17 LYS CA . 50517 1 190 . 1 . 1 17 17 LYS CB C 13 29.704 0.3 . 1 . . . . . 17 LYS CB . 50517 1 191 . 1 . 1 17 17 LYS CG C 13 25.466 0.3 . 1 . . . . . 17 LYS CG . 50517 1 192 . 1 . 1 17 17 LYS CD C 13 29.233 0.3 . 1 . . . . . 17 LYS CD . 50517 1 193 . 1 . 1 17 17 LYS CE C 13 42.322 0.3 . 1 . . . . . 17 LYS CE . 50517 1 194 . 1 . 1 17 17 LYS N N 15 125.406 0.3 . 1 . . . . . 17 LYS N . 50517 1 195 . 1 . 1 18 18 ASP H H 1 8.911 0.020 . 1 . . . . . 18 ASP H . 50517 1 196 . 1 . 1 18 18 ASP HA H 1 4.552 0.020 . 1 . . . . . 18 ASP HA . 50517 1 197 . 1 . 1 18 18 ASP HB2 H 1 2.668 0.020 . 2 . . . . . 18 ASP HB2 . 50517 1 198 . 1 . 1 18 18 ASP HB3 H 1 2.557 0.020 . 2 . . . . . 18 ASP HB3 . 50517 1 199 . 1 . 1 18 18 ASP C C 13 174.811 0.3 . 1 . . . . . 18 ASP C . 50517 1 200 . 1 . 1 18 18 ASP CA C 13 54.376 0.3 . 1 . . . . . 18 ASP CA . 50517 1 201 . 1 . 1 18 18 ASP CB C 13 39.144 0.3 . 1 . . . . . 18 ASP CB . 50517 1 202 . 1 . 1 18 18 ASP N N 15 120.504 0.3 . 1 . . . . . 18 ASP N . 50517 1 203 . 1 . 1 19 19 TRP H H 1 9.004 0.020 . 1 . . . . . 19 TRP H . 50517 1 204 . 1 . 1 19 19 TRP HA H 1 4.481 0.020 . 1 . . . . . 19 TRP HA . 50517 1 205 . 1 . 1 19 19 TRP HB2 H 1 3.526 0.020 . 2 . . . . . 19 TRP HB2 . 50517 1 206 . 1 . 1 19 19 TRP HB3 H 1 2.894 0.020 . 2 . . . . . 19 TRP HB3 . 50517 1 207 . 1 . 1 19 19 TRP HD1 H 1 7.507 0.020 . 1 . . . . . 19 TRP HD1 . 50517 1 208 . 1 . 1 19 19 TRP HE1 H 1 10.300 0.020 . 1 . . . . . 19 TRP HE1 . 50517 1 209 . 1 . 1 19 19 TRP C C 13 176.235 0.3 . 1 . . . . . 19 TRP C . 50517 1 210 . 1 . 1 19 19 TRP CA C 13 56.578 0.3 . 1 . . . . . 19 TRP CA . 50517 1 211 . 1 . 1 19 19 TRP CB C 13 30.232 0.3 . 1 . . . . . 19 TRP CB . 50517 1 212 . 1 . 1 19 19 TRP N N 15 121.637 0.3 . 1 . . . . . 19 TRP N . 50517 1 213 . 1 . 1 19 19 TRP NE1 N 15 131.430 0.3 . 1 . . . . . 19 TRP NE1 . 50517 1 214 . 1 . 1 20 20 SER H H 1 9.176 0.020 . 1 . . . . . 20 SER H . 50517 1 215 . 1 . 1 20 20 SER HA H 1 4.547 0.020 . 1 . . . . . 20 SER HA . 50517 1 216 . 1 . 1 20 20 SER HB2 H 1 3.815 0.020 . 2 . . . . . 20 SER HB2 . 50517 1 217 . 1 . 1 20 20 SER HB3 H 1 3.749 0.020 . 2 . . . . . 20 SER HB3 . 50517 1 218 . 1 . 1 20 20 SER C C 13 174.118 0.3 . 1 . . . . . 20 SER C . 50517 1 219 . 1 . 1 20 20 SER CA C 13 58.058 0.3 . 1 . . . . . 20 SER CA . 50517 1 220 . 1 . 1 20 20 SER CB C 13 64.725 0.3 . 1 . . . . . 20 SER CB . 50517 1 221 . 1 . 1 20 20 SER N N 15 118.259 0.3 . 1 . . . . . 20 SER N . 50517 1 222 . 1 . 1 21 21 TYR H H 1 7.972 0.020 . 1 . . . . . 21 TYR H . 50517 1 223 . 1 . 1 21 21 TYR HA H 1 4.880 0.020 . 1 . . . . . 21 TYR HA . 50517 1 224 . 1 . 1 21 21 TYR HB2 H 1 2.604 0.020 . 2 . . . . . 21 TYR HB2 . 50517 1 225 . 1 . 1 21 21 TYR HB3 H 1 2.388 0.020 . 2 . . . . . 21 TYR HB3 . 50517 1 226 . 1 . 1 21 21 TYR HD1 H 1 7.083 0.020 . 1 . . . . . 21 TYR HD1 . 50517 1 227 . 1 . 1 21 21 TYR HD2 H 1 7.083 0.020 . 1 . . . . . 21 TYR HD2 . 50517 1 228 . 1 . 1 21 21 TYR HE1 H 1 6.955 0.020 . 1 . . . . . 21 TYR HE1 . 50517 1 229 . 1 . 1 21 21 TYR HE2 H 1 6.955 0.020 . 1 . . . . . 21 TYR HE2 . 50517 1 230 . 1 . 1 21 21 TYR C C 13 174.873 0.3 . 1 . . . . . 21 TYR C . 50517 1 231 . 1 . 1 21 21 TYR CA C 13 57.833 0.3 . 1 . . . . . 21 TYR CA . 50517 1 232 . 1 . 1 21 21 TYR CB C 13 38.865 0.3 . 1 . . . . . 21 TYR CB . 50517 1 233 . 1 . 1 21 21 TYR CD1 C 13 133.712 0.3 . 1 . . . . . 21 TYR CD1 . 50517 1 234 . 1 . 1 21 21 TYR CD2 C 13 133.712 0.3 . 1 . . . . . 21 TYR CD2 . 50517 1 235 . 1 . 1 21 21 TYR CE1 C 13 117.519 0.3 . 1 . . . . . 21 TYR CE1 . 50517 1 236 . 1 . 1 21 21 TYR CE2 C 13 117.519 0.3 . 1 . . . . . 21 TYR CE2 . 50517 1 237 . 1 . 1 21 21 TYR N N 15 124.354 0.3 . 1 . . . . . 21 TYR N . 50517 1 238 . 1 . 1 22 22 SER H H 1 6.882 0.020 . 1 . . . . . 22 SER H . 50517 1 239 . 1 . 1 22 22 SER HA H 1 4.526 0.020 . 1 . . . . . 22 SER HA . 50517 1 240 . 1 . 1 22 22 SER HB2 H 1 3.294 0.020 . 2 . . . . . 22 SER HB2 . 50517 1 241 . 1 . 1 22 22 SER HB3 H 1 3.131 0.020 . 2 . . . . . 22 SER HB3 . 50517 1 242 . 1 . 1 22 22 SER C C 13 173.549 0.3 . 1 . . . . . 22 SER C . 50517 1 243 . 1 . 1 22 22 SER CA C 13 56.525 0.3 . 1 . . . . . 22 SER CA . 50517 1 244 . 1 . 1 22 22 SER CB C 13 62.130 0.3 . 1 . . . . . 22 SER CB . 50517 1 245 . 1 . 1 22 22 SER N N 15 121.696 0.3 . 1 . . . . . 22 SER N . 50517 1 246 . 1 . 1 23 23 GLY H H 1 8.708 0.020 . 1 . . . . . 23 GLY H . 50517 1 247 . 1 . 1 23 23 GLY HA2 H 1 4.062 0.020 . 2 . . . . . 23 GLY HA1 . 50517 1 248 . 1 . 1 23 23 GLY HA3 H 1 3.285 0.020 . 2 . . . . . 23 GLY HA2 . 50517 1 249 . 1 . 1 23 23 GLY C C 13 173.740 0.3 . 1 . . . . . 23 GLY C . 50517 1 250 . 1 . 1 23 23 GLY CA C 13 45.503 0.3 . 1 . . . . . 23 GLY CA . 50517 1 251 . 1 . 1 23 23 GLY N N 15 107.058 0.3 . 1 . . . . . 23 GLY N . 50517 1 252 . 1 . 1 24 24 GLN H H 1 7.524 0.020 . 1 . . . . . 24 GLN H . 50517 1 253 . 1 . 1 24 24 GLN HA H 1 4.105 0.020 . 1 . . . . . 24 GLN HA . 50517 1 254 . 1 . 1 24 24 GLN HB2 H 1 1.809 0.020 . 2 . . . . . 24 GLN HB2 . 50517 1 255 . 1 . 1 24 24 GLN HB3 H 1 1.888 0.020 . 2 . . . . . 24 GLN HB3 . 50517 1 256 . 1 . 1 24 24 GLN HG2 H 1 2.226 0.020 . 1 . . . . . 24 GLN HG2 . 50517 1 257 . 1 . 1 24 24 GLN HG3 H 1 2.226 0.020 . 1 . . . . . 24 GLN HG3 . 50517 1 258 . 1 . 1 24 24 GLN HE21 H 1 7.529 0.020 . 1 . . . . . 24 GLN HE21 . 50517 1 259 . 1 . 1 24 24 GLN HE22 H 1 6.850 0.020 . 1 . . . . . 24 GLN HE22 . 50517 1 260 . 1 . 1 24 24 GLN C C 13 175.073 0.3 . 1 . . . . . 24 GLN C . 50517 1 261 . 1 . 1 24 24 GLN CA C 13 55.729 0.3 . 1 . . . . . 24 GLN CA . 50517 1 262 . 1 . 1 24 24 GLN CB C 13 29.457 0.3 . 1 . . . . . 24 GLN CB . 50517 1 263 . 1 . 1 24 24 GLN CG C 13 33.329 0.3 . 1 . . . . . 24 GLN CG . 50517 1 264 . 1 . 1 24 24 GLN N N 15 119.789 0.3 . 1 . . . . . 24 GLN N . 50517 1 265 . 1 . 1 24 24 GLN NE2 N 15 112.185 0.3 . 1 . . . . . 24 GLN NE2 . 50517 1 266 . 1 . 1 25 25 SER H H 1 8.821 0.020 . 1 . . . . . 25 SER H . 50517 1 267 . 1 . 1 25 25 SER HA H 1 4.401 0.020 . 1 . . . . . 25 SER HA . 50517 1 268 . 1 . 1 25 25 SER HB2 H 1 3.722 0.020 . 2 . . . . . 25 SER HB2 . 50517 1 269 . 1 . 1 25 25 SER HB3 H 1 3.760 0.020 . 2 . . . . . 25 SER HB3 . 50517 1 270 . 1 . 1 25 25 SER C C 13 174.527 0.3 . 1 . . . . . 25 SER C . 50517 1 271 . 1 . 1 25 25 SER CA C 13 59.064 0.3 . 1 . . . . . 25 SER CA . 50517 1 272 . 1 . 1 25 25 SER CB C 13 63.163 0.3 . 1 . . . . . 25 SER CB . 50517 1 273 . 1 . 1 25 25 SER N N 15 119.697 0.3 . 1 . . . . . 25 SER N . 50517 1 274 . 1 . 1 26 26 THR H H 1 8.041 0.020 . 1 . . . . . 26 THR H . 50517 1 275 . 1 . 1 26 26 THR HA H 1 4.977 0.020 . 1 . . . . . 26 THR HA . 50517 1 276 . 1 . 1 26 26 THR HB H 1 4.456 0.020 . 1 . . . . . 26 THR HB . 50517 1 277 . 1 . 1 26 26 THR HG21 H 1 1.246 0.020 . 1 . . . . . 26 THR HG2 . 50517 1 278 . 1 . 1 26 26 THR HG22 H 1 1.246 0.020 . 1 . . . . . 26 THR HG2 . 50517 1 279 . 1 . 1 26 26 THR HG23 H 1 1.246 0.020 . 1 . . . . . 26 THR HG2 . 50517 1 280 . 1 . 1 26 26 THR C C 13 175.865 0.3 . 1 . . . . . 26 THR C . 50517 1 281 . 1 . 1 26 26 THR CA C 13 60.471 0.3 . 1 . . . . . 26 THR CA . 50517 1 282 . 1 . 1 26 26 THR CB C 13 73.729 0.3 . 1 . . . . . 26 THR CB . 50517 1 283 . 1 . 1 26 26 THR CG2 C 13 21.672 0.3 . 1 . . . . . 26 THR CG2 . 50517 1 284 . 1 . 1 26 26 THR N N 15 117.913 0.3 . 1 . . . . . 26 THR N . 50517 1 285 . 1 . 1 27 27 GLN HA H 1 4.061 0.020 . 1 . . . . . 27 GLN HA . 50517 1 286 . 1 . 1 27 27 GLN HB2 H 1 1.988 0.020 . 1 . . . . . 27 GLN HB2 . 50517 1 287 . 1 . 1 27 27 GLN HB3 H 1 1.988 0.020 . 1 . . . . . 27 GLN HB3 . 50517 1 288 . 1 . 1 27 27 GLN HG2 H 1 2.321 0.020 . 1 . . . . . 27 GLN HG2 . 50517 1 289 . 1 . 1 27 27 GLN HG3 H 1 2.321 0.020 . 1 . . . . . 27 GLN HG3 . 50517 1 290 . 1 . 1 27 27 GLN HE21 H 1 7.433 0.020 . 1 . . . . . 27 GLN HE21 . 50517 1 291 . 1 . 1 27 27 GLN HE22 H 1 6.883 0.020 . 1 . . . . . 27 GLN HE22 . 50517 1 292 . 1 . 1 27 27 GLN C C 13 176.366 0.3 . 1 . . . . . 27 GLN C . 50517 1 293 . 1 . 1 27 27 GLN CA C 13 57.963 0.3 . 1 . . . . . 27 GLN CA . 50517 1 294 . 1 . 1 27 27 GLN CB C 13 28.136 0.3 . 1 . . . . . 27 GLN CB . 50517 1 295 . 1 . 1 27 27 GLN CG C 13 33.887 0.3 . 1 . . . . . 27 GLN CG . 50517 1 296 . 1 . 1 27 27 GLN NE2 N 15 112.660 0.3 . 1 . . . . . 27 GLN NE2 . 50517 1 297 . 1 . 1 28 28 LEU H H 1 7.889 0.020 . 1 . . . . . 28 LEU H . 50517 1 298 . 1 . 1 28 28 LEU HA H 1 3.964 0.020 . 1 . . . . . 28 LEU HA . 50517 1 299 . 1 . 1 28 28 LEU HB2 H 1 0.634 0.020 . 2 . . . . . 28 LEU HB2 . 50517 1 300 . 1 . 1 28 28 LEU HB3 H 1 0.587 0.020 . 2 . . . . . 28 LEU HB3 . 50517 1 301 . 1 . 1 28 28 LEU HG H 1 1.143 0.020 . 1 . . . . . 28 LEU HG . 50517 1 302 . 1 . 1 28 28 LEU HD11 H 1 0.450 0.020 . 2 . . . . . 28 LEU HD1 . 50517 1 303 . 1 . 1 28 28 LEU HD12 H 1 0.450 0.020 . 2 . . . . . 28 LEU HD1 . 50517 1 304 . 1 . 1 28 28 LEU HD13 H 1 0.450 0.020 . 2 . . . . . 28 LEU HD1 . 50517 1 305 . 1 . 1 28 28 LEU HD21 H 1 0.465 0.020 . 1 . . . . . 28 LEU HD2 . 50517 1 306 . 1 . 1 28 28 LEU HD22 H 1 0.465 0.020 . 1 . . . . . 28 LEU HD2 . 50517 1 307 . 1 . 1 28 28 LEU HD23 H 1 0.465 0.020 . 1 . . . . . 28 LEU HD2 . 50517 1 308 . 1 . 1 28 28 LEU C C 13 174.990 0.3 . 1 . . . . . 28 LEU C . 50517 1 309 . 1 . 1 28 28 LEU CA C 13 54.200 0.3 . 1 . . . . . 28 LEU CA . 50517 1 310 . 1 . 1 28 28 LEU CB C 13 41.326 0.3 . 1 . . . . . 28 LEU CB . 50517 1 311 . 1 . 1 28 28 LEU CG C 13 26.519 0.3 . 1 . . . . . 28 LEU CG . 50517 1 312 . 1 . 1 28 28 LEU CD1 C 13 24.820 0.3 . 1 . . . . . 28 LEU CD1 . 50517 1 313 . 1 . 1 28 28 LEU CD2 C 13 22.571 0.3 . 1 . . . . . 28 LEU CD2 . 50517 1 314 . 1 . 1 28 28 LEU N N 15 118.409 0.3 . 1 . . . . . 28 LEU N . 50517 1 315 . 1 . 1 29 29 GLY H H 1 7.115 0.020 . 1 . . . . . 29 GLY H . 50517 1 316 . 1 . 1 29 29 GLY HA2 H 1 4.268 0.020 . 2 . . . . . 29 GLY HA1 . 50517 1 317 . 1 . 1 29 29 GLY HA3 H 1 3.623 0.020 . 2 . . . . . 29 GLY HA2 . 50517 1 318 . 1 . 1 29 29 GLY C C 13 174.476 0.3 . 1 . . . . . 29 GLY C . 50517 1 319 . 1 . 1 29 29 GLY CA C 13 43.099 0.3 . 1 . . . . . 29 GLY CA . 50517 1 320 . 1 . 1 29 29 GLY N N 15 105.163 0.3 . 1 . . . . . 29 GLY N . 50517 1 321 . 1 . 1 30 30 ILE H H 1 8.694 0.020 . 1 . . . . . 30 ILE H . 50517 1 322 . 1 . 1 30 30 ILE HA H 1 4.166 0.020 . 1 . . . . . 30 ILE HA . 50517 1 323 . 1 . 1 30 30 ILE HB H 1 0.637 0.020 . 1 . . . . . 30 ILE HB . 50517 1 324 . 1 . 1 30 30 ILE HG12 H 1 1.053 0.020 . 2 . . . . . 30 ILE HG12 . 50517 1 325 . 1 . 1 30 30 ILE HG13 H 1 1.084 0.020 . 2 . . . . . 30 ILE HG13 . 50517 1 326 . 1 . 1 30 30 ILE HG21 H 1 0.402 0.020 . 1 . . . . . 30 ILE HG2 . 50517 1 327 . 1 . 1 30 30 ILE HG22 H 1 0.402 0.020 . 1 . . . . . 30 ILE HG2 . 50517 1 328 . 1 . 1 30 30 ILE HG23 H 1 0.402 0.020 . 1 . . . . . 30 ILE HG2 . 50517 1 329 . 1 . 1 30 30 ILE HD11 H 1 0.577 0.020 . 1 . . . . . 30 ILE HD1 . 50517 1 330 . 1 . 1 30 30 ILE HD12 H 1 0.577 0.020 . 1 . . . . . 30 ILE HD1 . 50517 1 331 . 1 . 1 30 30 ILE HD13 H 1 0.577 0.020 . 1 . . . . . 30 ILE HD1 . 50517 1 332 . 1 . 1 30 30 ILE C C 13 176.521 0.3 . 1 . . . . . 30 ILE C . 50517 1 333 . 1 . 1 30 30 ILE CA C 13 59.521 0.3 . 1 . . . . . 30 ILE CA . 50517 1 334 . 1 . 1 30 30 ILE CB C 13 35.892 0.3 . 1 . . . . . 30 ILE CB . 50517 1 335 . 1 . 1 30 30 ILE CG1 C 13 27.150 0.3 . 1 . . . . . 30 ILE CG1 . 50517 1 336 . 1 . 1 30 30 ILE CG2 C 13 16.657 0.3 . 1 . . . . . 30 ILE CG2 . 50517 1 337 . 1 . 1 30 30 ILE CD1 C 13 10.161 0.3 . 1 . . . . . 30 ILE CD1 . 50517 1 338 . 1 . 1 30 30 ILE N N 15 123.750 0.3 . 1 . . . . . 30 ILE N . 50517 1 339 . 1 . 1 31 31 GLU H H 1 9.299 0.020 . 1 . . . . . 31 GLU H . 50517 1 340 . 1 . 1 31 31 GLU HA H 1 3.511 0.020 . 1 . . . . . 31 GLU HA . 50517 1 341 . 1 . 1 31 31 GLU HB2 H 1 2.258 0.020 . 2 . . . . . 31 GLU HB2 . 50517 1 342 . 1 . 1 31 31 GLU HB3 H 1 1.677 0.020 . 2 . . . . . 31 GLU HB3 . 50517 1 343 . 1 . 1 31 31 GLU HG2 H 1 1.536 0.020 . 2 . . . . . 31 GLU HG2 . 50517 1 344 . 1 . 1 31 31 GLU HG3 H 1 1.501 0.020 . 2 . . . . . 31 GLU HG3 . 50517 1 345 . 1 . 1 31 31 GLU C C 13 173.418 0.3 . 1 . . . . . 31 GLU C . 50517 1 346 . 1 . 1 31 31 GLU CA C 13 57.020 0.3 . 1 . . . . . 31 GLU CA . 50517 1 347 . 1 . 1 31 31 GLU CB C 13 30.061 0.3 . 1 . . . . . 31 GLU CB . 50517 1 348 . 1 . 1 31 31 GLU CG C 13 37.427 0.3 . 1 . . . . . 31 GLU CG . 50517 1 349 . 1 . 1 31 31 GLU N N 15 129.507 0.3 . 1 . . . . . 31 GLU N . 50517 1 350 . 1 . 1 32 32 PHE H H 1 9.591 0.020 . 1 . . . . . 32 PHE H . 50517 1 351 . 1 . 1 32 32 PHE HA H 1 4.946 0.020 . 1 . . . . . 32 PHE HA . 50517 1 352 . 1 . 1 32 32 PHE HB2 H 1 3.584 0.020 . 2 . . . . . 32 PHE HB2 . 50517 1 353 . 1 . 1 32 32 PHE HB3 H 1 3.177 0.020 . 2 . . . . . 32 PHE HB3 . 50517 1 354 . 1 . 1 32 32 PHE HD1 H 1 7.445 0.020 . 1 . . . . . 32 PHE HD1 . 50517 1 355 . 1 . 1 32 32 PHE HD2 H 1 7.445 0.020 . 1 . . . . . 32 PHE HD2 . 50517 1 356 . 1 . 1 32 32 PHE HE1 H 1 7.311 0.020 . 1 . . . . . 32 PHE HE1 . 50517 1 357 . 1 . 1 32 32 PHE HE2 H 1 7.311 0.020 . 1 . . . . . 32 PHE HE2 . 50517 1 358 . 1 . 1 32 32 PHE C C 13 173.444 0.3 . 1 . . . . . 32 PHE C . 50517 1 359 . 1 . 1 32 32 PHE CA C 13 57.051 0.3 . 1 . . . . . 32 PHE CA . 50517 1 360 . 1 . 1 32 32 PHE CB C 13 41.157 0.3 . 1 . . . . . 32 PHE CB . 50517 1 361 . 1 . 1 32 32 PHE CD1 C 13 131.013 0.3 . 1 . . . . . 32 PHE CD1 . 50517 1 362 . 1 . 1 32 32 PHE CD2 C 13 131.013 0.3 . 1 . . . . . 32 PHE CD2 . 50517 1 363 . 1 . 1 32 32 PHE CE1 C 13 129.97 0.3 . 1 . . . . . 32 PHE CE1 . 50517 1 364 . 1 . 1 32 32 PHE CE2 C 13 129.97 0.3 . 1 . . . . . 32 PHE CE2 . 50517 1 365 . 1 . 1 32 32 PHE N N 15 133.232 0.3 . 1 . . . . . 32 PHE N . 50517 1 366 . 1 . 1 33 33 LEU H H 1 7.332 0.020 . 1 . . . . . 33 LEU H . 50517 1 367 . 1 . 1 33 33 LEU HA H 1 5.189 0.020 . 1 . . . . . 33 LEU HA . 50517 1 368 . 1 . 1 33 33 LEU HB2 H 1 1.448 0.020 . 2 . . . . . 33 LEU HB2 . 50517 1 369 . 1 . 1 33 33 LEU HB3 H 1 1.008 0.020 . 2 . . . . . 33 LEU HB3 . 50517 1 370 . 1 . 1 33 33 LEU HG H 1 0.120 0.020 . 1 . . . . . 33 LEU HG . 50517 1 371 . 1 . 1 33 33 LEU HD11 H 1 -0.112 0.020 . 2 . . . . . 33 LEU HD1 . 50517 1 372 . 1 . 1 33 33 LEU HD12 H 1 -0.112 0.020 . 2 . . . . . 33 LEU HD1 . 50517 1 373 . 1 . 1 33 33 LEU HD13 H 1 -0.112 0.020 . 2 . . . . . 33 LEU HD1 . 50517 1 374 . 1 . 1 33 33 LEU HD21 H 1 0.323 0.020 . 2 . . . . . 33 LEU HD2 . 50517 1 375 . 1 . 1 33 33 LEU HD22 H 1 0.323 0.020 . 2 . . . . . 33 LEU HD2 . 50517 1 376 . 1 . 1 33 33 LEU HD23 H 1 0.323 0.020 . 2 . . . . . 33 LEU HD2 . 50517 1 377 . 1 . 1 33 33 LEU C C 13 175.235 0.3 . 1 . . . . . 33 LEU C . 50517 1 378 . 1 . 1 33 33 LEU CA C 13 51.977 0.3 . 1 . . . . . 33 LEU CA . 50517 1 379 . 1 . 1 33 33 LEU CB C 13 48.446 0.3 . 1 . . . . . 33 LEU CB . 50517 1 380 . 1 . 1 33 33 LEU CG C 13 27.644 0.3 . 1 . . . . . 33 LEU CG . 50517 1 381 . 1 . 1 33 33 LEU CD1 C 13 25.274 0.3 . 1 . . . . . 33 LEU CD1 . 50517 1 382 . 1 . 1 33 33 LEU CD2 C 13 22.187 0.3 . 1 . . . . . 33 LEU CD2 . 50517 1 383 . 1 . 1 33 33 LEU N N 15 115.374 0.3 . 1 . . . . . 33 LEU N . 50517 1 384 . 1 . 1 34 34 LYS H H 1 9.145 0.020 . 1 . . . . . 34 LYS H . 50517 1 385 . 1 . 1 34 34 LYS HA H 1 5.431 0.020 . 1 . . . . . 34 LYS HA . 50517 1 386 . 1 . 1 34 34 LYS HB2 H 1 1.688 0.020 . 2 . . . . . 34 LYS HB2 . 50517 1 387 . 1 . 1 34 34 LYS HB3 H 1 1.436 0.020 . 2 . . . . . 34 LYS HB3 . 50517 1 388 . 1 . 1 34 34 LYS HG2 H 1 1.218 0.020 . 2 . . . . . 34 LYS HG2 . 50517 1 389 . 1 . 1 34 34 LYS HG3 H 1 1.183 0.020 . 2 . . . . . 34 LYS HG3 . 50517 1 390 . 1 . 1 34 34 LYS HD2 H 1 1.513 0.020 . 2 . . . . . 34 LYS HD2 . 50517 1 391 . 1 . 1 34 34 LYS HD3 H 1 1.441 0.020 . 2 . . . . . 34 LYS HD3 . 50517 1 392 . 1 . 1 34 34 LYS HE2 H 1 2.821 0.020 . 1 . . . . . 34 LYS HE2 . 50517 1 393 . 1 . 1 34 34 LYS HE3 H 1 2.821 0.020 . 1 . . . . . 34 LYS HE3 . 50517 1 394 . 1 . 1 34 34 LYS C C 13 175.548 0.3 . 1 . . . . . 34 LYS C . 50517 1 395 . 1 . 1 34 34 LYS CA C 13 54.952 0.3 . 1 . . . . . 34 LYS CA . 50517 1 396 . 1 . 1 34 34 LYS CB C 13 36.565 0.3 . 1 . . . . . 34 LYS CB . 50517 1 397 . 1 . 1 34 34 LYS CG C 13 23.484 0.3 . 1 . . . . . 34 LYS CG . 50517 1 398 . 1 . 1 34 34 LYS CD C 13 29.258 0.3 . 1 . . . . . 34 LYS CD . 50517 1 399 . 1 . 1 34 34 LYS CE C 13 41.396 0.3 . 1 . . . . . 34 LYS CE . 50517 1 400 . 1 . 1 34 34 LYS N N 15 119.619 0.3 . 1 . . . . . 34 LYS N . 50517 1 401 . 1 . 1 35 35 ARG H H 1 8.374 0.020 . 1 . . . . . 35 ARG H . 50517 1 402 . 1 . 1 35 35 ARG HA H 1 4.003 0.020 . 1 . . . . . 35 ARG HA . 50517 1 403 . 1 . 1 35 35 ARG HB2 H 1 0.258 0.020 . 2 . . . . . 35 ARG HB2 . 50517 1 404 . 1 . 1 35 35 ARG HB3 H 1 -0.217 0.020 . 2 . . . . . 35 ARG HB3 . 50517 1 405 . 1 . 1 35 35 ARG HG2 H 1 1.054 0.020 . 2 . . . . . 35 ARG HG2 . 50517 1 406 . 1 . 1 35 35 ARG HG3 H 1 0.628 0.020 . 2 . . . . . 35 ARG HG3 . 50517 1 407 . 1 . 1 35 35 ARG HD2 H 1 1.584 0.020 . 2 . . . . . 35 ARG HD2 . 50517 1 408 . 1 . 1 35 35 ARG HD3 H 1 2.219 0.020 . 2 . . . . . 35 ARG HD3 . 50517 1 409 . 1 . 1 35 35 ARG C C 13 176.201 0.3 . 1 . . . . . 35 ARG C . 50517 1 410 . 1 . 1 35 35 ARG CA C 13 56.522 0.3 . 1 . . . . . 35 ARG CA . 50517 1 411 . 1 . 1 35 35 ARG CB C 13 30.281 0.3 . 1 . . . . . 35 ARG CB . 50517 1 412 . 1 . 1 35 35 ARG CG C 13 25.619 0.3 . 1 . . . . . 35 ARG CG . 50517 1 413 . 1 . 1 35 35 ARG CD C 13 42.805 0.3 . 1 . . . . . 35 ARG CD . 50517 1 414 . 1 . 1 35 35 ARG N N 15 124.763 0.3 . 1 . . . . . 35 ARG N . 50517 1 415 . 1 . 1 36 36 GLY H H 1 9.154 0.020 . 1 . . . . . 36 GLY H . 50517 1 416 . 1 . 1 36 36 GLY HA2 H 1 3.770 0.020 . 2 . . . . . 36 GLY HA1 . 50517 1 417 . 1 . 1 36 36 GLY HA3 H 1 3.544 0.020 . 2 . . . . . 36 GLY HA2 . 50517 1 418 . 1 . 1 36 36 GLY C C 13 174.767 0.3 . 1 . . . . . 36 GLY C . 50517 1 419 . 1 . 1 36 36 GLY CA C 13 47.196 0.3 . 1 . . . . . 36 GLY CA . 50517 1 420 . 1 . 1 36 36 GLY N N 15 120.105 0.3 . 1 . . . . . 36 GLY N . 50517 1 421 . 1 . 1 37 37 ASP H H 1 8.743 0.020 . 1 . . . . . 37 ASP H . 50517 1 422 . 1 . 1 37 37 ASP HA H 1 4.537 0.020 . 1 . . . . . 37 ASP HA . 50517 1 423 . 1 . 1 37 37 ASP HB2 H 1 2.739 0.020 . 2 . . . . . 37 ASP HB2 . 50517 1 424 . 1 . 1 37 37 ASP HB3 H 1 2.644 0.020 . 2 . . . . . 37 ASP HB3 . 50517 1 425 . 1 . 1 37 37 ASP C C 13 175.740 0.3 . 1 . . . . . 37 ASP C . 50517 1 426 . 1 . 1 37 37 ASP CA C 13 54.040 0.3 . 1 . . . . . 37 ASP CA . 50517 1 427 . 1 . 1 37 37 ASP CB C 13 40.370 0.3 . 1 . . . . . 37 ASP CB . 50517 1 428 . 1 . 1 37 37 ASP N N 15 126.301 0.3 . 1 . . . . . 37 ASP N . 50517 1 429 . 1 . 1 38 38 LYS H H 1 8.023 0.020 . 1 . . . . . 38 LYS H . 50517 1 430 . 1 . 1 38 38 LYS HA H 1 4.928 0.020 . 1 . . . . . 38 LYS HA . 50517 1 431 . 1 . 1 38 38 LYS HB2 H 1 2.069 0.020 . 2 . . . . . 38 LYS HB2 . 50517 1 432 . 1 . 1 38 38 LYS HB3 H 1 1.764 0.020 . 2 . . . . . 38 LYS HB3 . 50517 1 433 . 1 . 1 38 38 LYS HG2 H 1 1.588 0.020 . 2 . . . . . 38 LYS HG2 . 50517 1 434 . 1 . 1 38 38 LYS HG3 H 1 1.551 0.020 . 2 . . . . . 38 LYS HG3 . 50517 1 435 . 1 . 1 38 38 LYS HD2 H 1 1.759 0.020 . 2 . . . . . 38 LYS HD2 . 50517 1 436 . 1 . 1 38 38 LYS HD3 H 1 1.584 0.020 . 2 . . . . . 38 LYS HD3 . 50517 1 437 . 1 . 1 38 38 LYS HE2 H 1 3.053 0.020 . 2 . . . . . 38 LYS HE2 . 50517 1 438 . 1 . 1 38 38 LYS HE3 H 1 2.989 0.020 . 2 . . . . . 38 LYS HE3 . 50517 1 439 . 1 . 1 38 38 LYS C C 13 175.983 0.3 . 1 . . . . . 38 LYS C . 50517 1 440 . 1 . 1 38 38 LYS CA C 13 54.823 0.3 . 1 . . . . . 38 LYS CA . 50517 1 441 . 1 . 1 38 38 LYS CB C 13 34.674 0.3 . 1 . . . . . 38 LYS CB . 50517 1 442 . 1 . 1 38 38 LYS CG C 13 24.590 0.3 . 1 . . . . . 38 LYS CG . 50517 1 443 . 1 . 1 38 38 LYS CD C 13 28.900 0.3 . 1 . . . . . 38 LYS CD . 50517 1 444 . 1 . 1 38 38 LYS CE C 13 42.097 0.3 . 1 . . . . . 38 LYS CE . 50517 1 445 . 1 . 1 38 38 LYS N N 15 120.092 0.3 . 1 . . . . . 38 LYS N . 50517 1 446 . 1 . 1 39 39 SER H H 1 8.457 0.020 . 1 . . . . . 39 SER H . 50517 1 447 . 1 . 1 39 39 SER HA H 1 5.493 0.020 . 1 . . . . . 39 SER HA . 50517 1 448 . 1 . 1 39 39 SER HB2 H 1 3.571 0.020 . 2 . . . . . 39 SER HB2 . 50517 1 449 . 1 . 1 39 39 SER HB3 H 1 3.283 0.020 . 2 . . . . . 39 SER HB3 . 50517 1 450 . 1 . 1 39 39 SER C C 13 171.996 0.3 . 1 . . . . . 39 SER C . 50517 1 451 . 1 . 1 39 39 SER CA C 13 57.633 0.3 . 1 . . . . . 39 SER CA . 50517 1 452 . 1 . 1 39 39 SER CB C 13 66.401 0.3 . 1 . . . . . 39 SER CB . 50517 1 453 . 1 . 1 39 39 SER N N 15 117.638 0.3 . 1 . . . . . 39 SER N . 50517 1 454 . 1 . 1 40 40 VAL H H 1 9.280 0.020 . 1 . . . . . 40 VAL H . 50517 1 455 . 1 . 1 40 40 VAL HA H 1 4.842 0.020 . 1 . . . . . 40 VAL HA . 50517 1 456 . 1 . 1 40 40 VAL HB H 1 1.879 0.020 . 1 . . . . . 40 VAL HB . 50517 1 457 . 1 . 1 40 40 VAL HG11 H 1 1.245 0.020 . 1 . . . . . 40 VAL HG1 . 50517 1 458 . 1 . 1 40 40 VAL HG12 H 1 1.245 0.020 . 1 . . . . . 40 VAL HG1 . 50517 1 459 . 1 . 1 40 40 VAL HG13 H 1 1.245 0.020 . 1 . . . . . 40 VAL HG1 . 50517 1 460 . 1 . 1 40 40 VAL HG21 H 1 0.709 0.020 . 1 . . . . . 40 VAL HG2 . 50517 1 461 . 1 . 1 40 40 VAL HG22 H 1 0.709 0.020 . 1 . . . . . 40 VAL HG2 . 50517 1 462 . 1 . 1 40 40 VAL HG23 H 1 0.709 0.020 . 1 . . . . . 40 VAL HG2 . 50517 1 463 . 1 . 1 40 40 VAL C C 13 175.972 0.3 . 1 . . . . . 40 VAL C . 50517 1 464 . 1 . 1 40 40 VAL CA C 13 60.847 0.3 . 1 . . . . . 40 VAL CA . 50517 1 465 . 1 . 1 40 40 VAL CB C 13 34.092 0.3 . 1 . . . . . 40 VAL CB . 50517 1 466 . 1 . 1 40 40 VAL CG1 C 13 22.126 0.3 . 1 . . . . . 40 VAL CG1 . 50517 1 467 . 1 . 1 40 40 VAL CG2 C 13 21.791 0.3 . 1 . . . . . 40 VAL CG2 . 50517 1 468 . 1 . 1 40 40 VAL N N 15 123.254 0.3 . 1 . . . . . 40 VAL N . 50517 1 469 . 1 . 1 41 41 TYR H H 1 9.463 0.020 . 1 . . . . . 41 TYR H . 50517 1 470 . 1 . 1 41 41 TYR HA H 1 5.731 0.020 . 1 . . . . . 41 TYR HA . 50517 1 471 . 1 . 1 41 41 TYR HB2 H 1 2.531 0.020 . 2 . . . . . 41 TYR HB2 . 50517 1 472 . 1 . 1 41 41 TYR HB3 H 1 2.250 0.020 . 2 . . . . . 41 TYR HB3 . 50517 1 473 . 1 . 1 41 41 TYR HD1 H 1 6.650 0.020 . 1 . . . . . 41 TYR HD1 . 50517 1 474 . 1 . 1 41 41 TYR HD2 H 1 6.650 0.020 . 1 . . . . . 41 TYR HD2 . 50517 1 475 . 1 . 1 41 41 TYR HE1 H 1 6.826 0.020 . 1 . . . . . 41 TYR HE1 . 50517 1 476 . 1 . 1 41 41 TYR HE2 H 1 6.826 0.020 . 1 . . . . . 41 TYR HE2 . 50517 1 477 . 1 . 1 41 41 TYR C C 13 176.614 0.3 . 1 . . . . . 41 TYR C . 50517 1 478 . 1 . 1 41 41 TYR CA C 13 56.587 0.3 . 1 . . . . . 41 TYR CA . 50517 1 479 . 1 . 1 41 41 TYR CB C 13 42.983 0.3 . 1 . . . . . 41 TYR CB . 50517 1 480 . 1 . 1 41 41 TYR CD1 C 13 133.016 0.3 . 1 . . . . . 41 TYR CD1 . 50517 1 481 . 1 . 1 41 41 TYR CD2 C 13 133.016 0.3 . 1 . . . . . 41 TYR CD2 . 50517 1 482 . 1 . 1 41 41 TYR CE1 C 13 118.476 0.3 . 1 . . . . . 41 TYR CE1 . 50517 1 483 . 1 . 1 41 41 TYR CE2 C 13 118.476 0.3 . 1 . . . . . 41 TYR CE2 . 50517 1 484 . 1 . 1 41 41 TYR N N 15 127.532 0.3 . 1 . . . . . 41 TYR N . 50517 1 485 . 1 . 1 42 42 TYR H H 1 9.142 0.020 . 1 . . . . . 42 TYR H . 50517 1 486 . 1 . 1 42 42 TYR HA H 1 6.157 0.020 . 1 . . . . . 42 TYR HA . 50517 1 487 . 1 . 1 42 42 TYR HB2 H 1 2.664 0.020 . 2 . . . . . 42 TYR HB2 . 50517 1 488 . 1 . 1 42 42 TYR HB3 H 1 2.437 0.020 . 2 . . . . . 42 TYR HB3 . 50517 1 489 . 1 . 1 42 42 TYR HD1 H 1 6.536 0.020 . 1 . . . . . 42 TYR HD1 . 50517 1 490 . 1 . 1 42 42 TYR HD2 H 1 6.536 0.020 . 1 . . . . . 42 TYR HD2 . 50517 1 491 . 1 . 1 42 42 TYR HE1 H 1 6.431 0.020 . 1 . . . . . 42 TYR HE1 . 50517 1 492 . 1 . 1 42 42 TYR HE2 H 1 6.431 0.020 . 1 . . . . . 42 TYR HE2 . 50517 1 493 . 1 . 1 42 42 TYR C C 13 174.499 0.3 . 1 . . . . . 42 TYR C . 50517 1 494 . 1 . 1 42 42 TYR CA C 13 56.817 0.3 . 1 . . . . . 42 TYR CA . 50517 1 495 . 1 . 1 42 42 TYR CB C 13 42.256 0.3 . 1 . . . . . 42 TYR CB . 50517 1 496 . 1 . 1 42 42 TYR CD1 C 13 132.798 0.3 . 1 . . . . . 42 TYR CD1 . 50517 1 497 . 1 . 1 42 42 TYR CD2 C 13 132.798 0.3 . 1 . . . . . 42 TYR CD2 . 50517 1 498 . 1 . 1 42 42 TYR CE1 C 13 117.562 0.3 . 1 . . . . . 42 TYR CE1 . 50517 1 499 . 1 . 1 42 42 TYR CE2 C 13 117.562 0.3 . 1 . . . . . 42 TYR CE2 . 50517 1 500 . 1 . 1 42 42 TYR N N 15 115.018 0.3 . 1 . . . . . 42 TYR N . 50517 1 501 . 1 . 1 43 43 THR H H 1 9.062 0.020 . 1 . . . . . 43 THR H . 50517 1 502 . 1 . 1 43 43 THR HA H 1 4.640 0.020 . 1 . . . . . 43 THR HA . 50517 1 503 . 1 . 1 43 43 THR HB H 1 4.470 0.020 . 1 . . . . . 43 THR HB . 50517 1 504 . 1 . 1 43 43 THR HG21 H 1 1.065 0.020 . 1 . . . . . 43 THR HG2 . 50517 1 505 . 1 . 1 43 43 THR HG22 H 1 1.065 0.020 . 1 . . . . . 43 THR HG2 . 50517 1 506 . 1 . 1 43 43 THR HG23 H 1 1.065 0.020 . 1 . . . . . 43 THR HG2 . 50517 1 507 . 1 . 1 43 43 THR C C 13 173.884 0.3 . 1 . . . . . 43 THR C . 50517 1 508 . 1 . 1 43 43 THR CA C 13 59.976 0.3 . 1 . . . . . 43 THR CA . 50517 1 509 . 1 . 1 43 43 THR CB C 13 70.946 0.3 . 1 . . . . . 43 THR CB . 50517 1 510 . 1 . 1 43 43 THR CG2 C 13 22.297 0.3 . 1 . . . . . 43 THR CG2 . 50517 1 511 . 1 . 1 43 43 THR N N 15 111.932 0.3 . 1 . . . . . 43 THR N . 50517 1 512 . 1 . 1 44 44 SER H H 1 8.387 0.020 . 1 . . . . . 44 SER H . 50517 1 513 . 1 . 1 44 44 SER HA H 1 4.492 0.020 . 1 . . . . . 44 SER HA . 50517 1 514 . 1 . 1 44 44 SER HB2 H 1 3.795 0.020 . 2 . . . . . 44 SER HB2 . 50517 1 515 . 1 . 1 44 44 SER HB3 H 1 3.491 0.020 . 2 . . . . . 44 SER HB3 . 50517 1 516 . 1 . 1 44 44 SER C C 13 173.734 0.3 . 1 . . . . . 44 SER C . 50517 1 517 . 1 . 1 44 44 SER CA C 13 58.363 0.3 . 1 . . . . . 44 SER CA . 50517 1 518 . 1 . 1 44 44 SER CB C 13 65.694 0.3 . 1 . . . . . 44 SER CB . 50517 1 519 . 1 . 1 44 44 SER N N 15 114.105 0.3 . 1 . . . . . 44 SER N . 50517 1 520 . 1 . 1 45 45 ASN H H 1 9.021 0.020 . 1 . . . . . 45 ASN H . 50517 1 521 . 1 . 1 45 45 ASN HA H 1 4.273 0.020 . 1 . . . . . 45 ASN HA . 50517 1 522 . 1 . 1 45 45 ASN HB2 H 1 2.769 0.020 . 2 . . . . . 45 ASN HB2 . 50517 1 523 . 1 . 1 45 45 ASN HB3 H 1 2.712 0.020 . 2 . . . . . 45 ASN HB3 . 50517 1 524 . 1 . 1 45 45 ASN HD21 H 1 7.588 0.020 . 1 . . . . . 45 ASN HD21 . 50517 1 525 . 1 . 1 45 45 ASN HD22 H 1 6.870 0.020 . 1 . . . . . 45 ASN HD22 . 50517 1 526 . 1 . 1 45 45 ASN C C 13 172.173 0.3 . 1 . . . . . 45 ASN C . 50517 1 527 . 1 . 1 45 45 ASN CA C 13 53.488 0.3 . 1 . . . . . 45 ASN CA . 50517 1 528 . 1 . 1 45 45 ASN CB C 13 37.619 0.3 . 1 . . . . . 45 ASN CB . 50517 1 529 . 1 . 1 45 45 ASN N N 15 114.703 0.3 . 1 . . . . . 45 ASN N . 50517 1 530 . 1 . 1 45 45 ASN ND2 N 15 113.584 0.3 . 1 . . . . . 45 ASN ND2 . 50517 1 531 . 1 . 1 46 46 PRO HA H 1 4.518 0.020 . 1 . . . . . 46 PRO HA . 50517 1 532 . 1 . 1 46 46 PRO HB2 H 1 2.108 0.020 . 2 . . . . . 46 PRO HB2 . 50517 1 533 . 1 . 1 46 46 PRO HB3 H 1 1.920 0.020 . 2 . . . . . 46 PRO HB3 . 50517 1 534 . 1 . 1 46 46 PRO HG2 H 1 1.849 0.020 . 2 . . . . . 46 PRO HG2 . 50517 1 535 . 1 . 1 46 46 PRO HG3 H 1 1.475 0.020 . 2 . . . . . 46 PRO HG3 . 50517 1 536 . 1 . 1 46 46 PRO HD2 H 1 3.424 0.020 . 2 . . . . . 46 PRO HD2 . 50517 1 537 . 1 . 1 46 46 PRO HD3 H 1 3.343 0.020 . 2 . . . . . 46 PRO HD3 . 50517 1 538 . 1 . 1 46 46 PRO C C 13 177.438 0.3 . 1 . . . . . 46 PRO C . 50517 1 539 . 1 . 1 46 46 PRO CA C 13 62.919 0.3 . 1 . . . . . 46 PRO CA . 50517 1 540 . 1 . 1 46 46 PRO CB C 13 34.615 0.3 . 1 . . . . . 46 PRO CB . 50517 1 541 . 1 . 1 46 46 PRO CG C 13 23.640 0.3 . 1 . . . . . 46 PRO CG . 50517 1 542 . 1 . 1 46 46 PRO CD C 13 50.032 0.3 . 1 . . . . . 46 PRO CD . 50517 1 543 . 1 . 1 47 47 THR H H 1 8.788 0.020 . 1 . . . . . 47 THR H . 50517 1 544 . 1 . 1 47 47 THR HA H 1 4.636 0.020 . 1 . . . . . 47 THR HA . 50517 1 545 . 1 . 1 47 47 THR HB H 1 3.625 0.020 . 1 . . . . . 47 THR HB . 50517 1 546 . 1 . 1 47 47 THR HG21 H 1 0.304 0.020 . 1 . . . . . 47 THR HG2 . 50517 1 547 . 1 . 1 47 47 THR HG22 H 1 0.304 0.020 . 1 . . . . . 47 THR HG2 . 50517 1 548 . 1 . 1 47 47 THR HG23 H 1 0.304 0.020 . 1 . . . . . 47 THR HG2 . 50517 1 549 . 1 . 1 47 47 THR C C 13 174.803 0.3 . 1 . . . . . 47 THR C . 50517 1 550 . 1 . 1 47 47 THR CA C 13 64.181 0.3 . 1 . . . . . 47 THR CA . 50517 1 551 . 1 . 1 47 47 THR CB C 13 67.649 0.3 . 1 . . . . . 47 THR CB . 50517 1 552 . 1 . 1 47 47 THR CG2 C 13 22.496 0.3 . 1 . . . . . 47 THR CG2 . 50517 1 553 . 1 . 1 47 47 THR N N 15 119.039 0.3 . 1 . . . . . 47 THR N . 50517 1 554 . 1 . 1 48 48 THR H H 1 8.467 0.020 . 1 . . . . . 48 THR H . 50517 1 555 . 1 . 1 48 48 THR HA H 1 4.197 0.020 . 1 . . . . . 48 THR HA . 50517 1 556 . 1 . 1 48 48 THR HB H 1 3.762 0.020 . 1 . . . . . 48 THR HB . 50517 1 557 . 1 . 1 48 48 THR HG21 H 1 0.922 0.020 . 1 . . . . . 48 THR HG2 . 50517 1 558 . 1 . 1 48 48 THR HG22 H 1 0.922 0.020 . 1 . . . . . 48 THR HG2 . 50517 1 559 . 1 . 1 48 48 THR HG23 H 1 0.922 0.020 . 1 . . . . . 48 THR HG2 . 50517 1 560 . 1 . 1 48 48 THR C C 13 171.787 0.3 . 1 . . . . . 48 THR C . 50517 1 561 . 1 . 1 48 48 THR CA C 13 61.671 0.3 . 1 . . . . . 48 THR CA . 50517 1 562 . 1 . 1 48 48 THR CB C 13 72.286 0.3 . 1 . . . . . 48 THR CB . 50517 1 563 . 1 . 1 48 48 THR CG2 C 13 21.280 0.3 . 1 . . . . . 48 THR CG2 . 50517 1 564 . 1 . 1 48 48 THR N N 15 126.845 0.3 . 1 . . . . . 48 THR N . 50517 1 565 . 1 . 1 49 49 PHE H H 1 9.038 0.020 . 1 . . . . . 49 PHE H . 50517 1 566 . 1 . 1 49 49 PHE HA H 1 5.546 0.020 . 1 . . . . . 49 PHE HA . 50517 1 567 . 1 . 1 49 49 PHE HB2 H 1 3.235 0.020 . 2 . . . . . 49 PHE HB2 . 50517 1 568 . 1 . 1 49 49 PHE HB3 H 1 2.821 0.020 . 2 . . . . . 49 PHE HB3 . 50517 1 569 . 1 . 1 49 49 PHE HD1 H 1 7.280 0.020 . 1 . . . . . 49 PHE HD1 . 50517 1 570 . 1 . 1 49 49 PHE HD2 H 1 7.280 0.020 . 1 . . . . . 49 PHE HD2 . 50517 1 571 . 1 . 1 49 49 PHE HE1 H 1 6.804 0.020 . 1 . . . . . 49 PHE HE1 . 50517 1 572 . 1 . 1 49 49 PHE HE2 H 1 6.804 0.020 . 1 . . . . . 49 PHE HE2 . 50517 1 573 . 1 . 1 49 49 PHE C C 13 174.884 0.3 . 1 . . . . . 49 PHE C . 50517 1 574 . 1 . 1 49 49 PHE CA C 13 57.400 0.3 . 1 . . . . . 49 PHE CA . 50517 1 575 . 1 . 1 49 49 PHE CB C 13 41.474 0.3 . 1 . . . . . 49 PHE CB . 50517 1 576 . 1 . 1 49 49 PHE CD1 C 13 131.927 0.3 . 1 . . . . . 49 PHE CD1 . 50517 1 577 . 1 . 1 49 49 PHE CD2 C 13 131.927 0.3 . 1 . . . . . 49 PHE CD2 . 50517 1 578 . 1 . 1 49 49 PHE CE1 C 13 131.01 0.3 . 1 . . . . . 49 PHE CE1 . 50517 1 579 . 1 . 1 49 49 PHE CE2 C 13 131.01 0.3 . 1 . . . . . 49 PHE CE2 . 50517 1 580 . 1 . 1 49 49 PHE N N 15 124.745 0.3 . 1 . . . . . 49 PHE N . 50517 1 581 . 1 . 1 50 50 HIS H H 1 9.243 0.020 . 1 . . . . . 50 HIS H . 50517 1 582 . 1 . 1 50 50 HIS HA H 1 5.415 0.020 . 1 . . . . . 50 HIS HA . 50517 1 583 . 1 . 1 50 50 HIS HB2 H 1 2.865 0.020 . 2 . . . . . 50 HIS HB2 . 50517 1 584 . 1 . 1 50 50 HIS HB3 H 1 2.683 0.020 . 2 . . . . . 50 HIS HB3 . 50517 1 585 . 1 . 1 50 50 HIS HD2 H 1 6.767 0.020 . 1 . . . . . 50 HIS HD2 . 50517 1 586 . 1 . 1 50 50 HIS C C 13 173.989 0.3 . 1 . . . . . 50 HIS C . 50517 1 587 . 1 . 1 50 50 HIS CA C 13 55.107 0.3 . 1 . . . . . 50 HIS CA . 50517 1 588 . 1 . 1 50 50 HIS CB C 13 34.343 0.3 . 1 . . . . . 50 HIS CB . 50517 1 589 . 1 . 1 50 50 HIS CD2 C 13 118.955 0.3 . 1 . . . . . 50 HIS CD2 . 50517 1 590 . 1 . 1 50 50 HIS N N 15 117.239 0.3 . 1 . . . . . 50 HIS N . 50517 1 591 . 1 . 1 51 51 LEU H H 1 9.133 0.020 . 1 . . . . . 51 LEU H . 50517 1 592 . 1 . 1 51 51 LEU HA H 1 5.011 0.020 . 1 . . . . . 51 LEU HA . 50517 1 593 . 1 . 1 51 51 LEU HB2 H 1 1.812 0.020 . 2 . . . . . 51 LEU HB2 . 50517 1 594 . 1 . 1 51 51 LEU HB3 H 1 1.391 0.020 . 2 . . . . . 51 LEU HB3 . 50517 1 595 . 1 . 1 51 51 LEU HG H 1 1.549 0.020 . 1 . . . . . 51 LEU HG . 50517 1 596 . 1 . 1 51 51 LEU HD11 H 1 0.865 0.020 . 2 . . . . . 51 LEU HD1 . 50517 1 597 . 1 . 1 51 51 LEU HD12 H 1 0.865 0.020 . 2 . . . . . 51 LEU HD1 . 50517 1 598 . 1 . 1 51 51 LEU HD13 H 1 0.865 0.020 . 2 . . . . . 51 LEU HD1 . 50517 1 599 . 1 . 1 51 51 LEU HD21 H 1 0.974 0.020 . 2 . . . . . 51 LEU HD2 . 50517 1 600 . 1 . 1 51 51 LEU HD22 H 1 0.974 0.020 . 2 . . . . . 51 LEU HD2 . 50517 1 601 . 1 . 1 51 51 LEU HD23 H 1 0.974 0.020 . 2 . . . . . 51 LEU HD2 . 50517 1 602 . 1 . 1 51 51 LEU C C 13 176.318 0.3 . 1 . . . . . 51 LEU C . 50517 1 603 . 1 . 1 51 51 LEU CA C 13 54.682 0.3 . 1 . . . . . 51 LEU CA . 50517 1 604 . 1 . 1 51 51 LEU CB C 13 45.512 0.3 . 1 . . . . . 51 LEU CB . 50517 1 605 . 1 . 1 51 51 LEU CG C 13 27.480 0.3 . 1 . . . . . 51 LEU CG . 50517 1 606 . 1 . 1 51 51 LEU CD1 C 13 26.677 0.3 . 1 . . . . . 51 LEU CD1 . 50517 1 607 . 1 . 1 51 51 LEU CD2 C 13 23.666 0.3 . 1 . . . . . 51 LEU CD2 . 50517 1 608 . 1 . 1 51 51 LEU N N 15 122.853 0.3 . 1 . . . . . 51 LEU N . 50517 1 609 . 1 . 1 52 52 ASP H H 1 10.129 0.020 . 1 . . . . . 52 ASP H . 50517 1 610 . 1 . 1 52 52 ASP HA H 1 4.403 0.020 . 1 . . . . . 52 ASP HA . 50517 1 611 . 1 . 1 52 52 ASP HB2 H 1 3.008 0.020 . 2 . . . . . 52 ASP HB2 . 50517 1 612 . 1 . 1 52 52 ASP HB3 H 1 2.689 0.020 . 2 . . . . . 52 ASP HB3 . 50517 1 613 . 1 . 1 52 52 ASP C C 13 175.983 0.3 . 1 . . . . . 52 ASP C . 50517 1 614 . 1 . 1 52 52 ASP CA C 13 55.837 0.3 . 1 . . . . . 52 ASP CA . 50517 1 615 . 1 . 1 52 52 ASP CB C 13 39.543 0.3 . 1 . . . . . 52 ASP CB . 50517 1 616 . 1 . 1 52 52 ASP N N 15 128.414 0.3 . 1 . . . . . 52 ASP N . 50517 1 617 . 1 . 1 53 53 GLY H H 1 9.163 0.020 . 1 . . . . . 53 GLY H . 50517 1 618 . 1 . 1 53 53 GLY HA2 H 1 4.124 0.020 . 2 . . . . . 53 GLY HA1 . 50517 1 619 . 1 . 1 53 53 GLY HA3 H 1 3.511 0.020 . 2 . . . . . 53 GLY HA2 . 50517 1 620 . 1 . 1 53 53 GLY C C 13 173.903 0.3 . 1 . . . . . 53 GLY C . 50517 1 621 . 1 . 1 53 53 GLY CA C 13 45.363 0.3 . 1 . . . . . 53 GLY CA . 50517 1 622 . 1 . 1 53 53 GLY N N 15 104.237 0.3 . 1 . . . . . 53 GLY N . 50517 1 623 . 1 . 1 54 54 GLU H H 1 7.854 0.020 . 1 . . . . . 54 GLU H . 50517 1 624 . 1 . 1 54 54 GLU HA H 1 4.689 0.020 . 1 . . . . . 54 GLU HA . 50517 1 625 . 1 . 1 54 54 GLU HB2 H 1 2.074 0.020 . 2 . . . . . 54 GLU HB2 . 50517 1 626 . 1 . 1 54 54 GLU HB3 H 1 1.873 0.020 . 2 . . . . . 54 GLU HB3 . 50517 1 627 . 1 . 1 54 54 GLU HG2 H 1 2.182 0.020 . 2 . . . . . 54 GLU HG2 . 50517 1 628 . 1 . 1 54 54 GLU HG3 H 1 2.282 0.020 . 2 . . . . . 54 GLU HG3 . 50517 1 629 . 1 . 1 54 54 GLU C C 13 175.259 0.3 . 1 . . . . . 54 GLU C . 50517 1 630 . 1 . 1 54 54 GLU CA C 13 54.198 0.3 . 1 . . . . . 54 GLU CA . 50517 1 631 . 1 . 1 54 54 GLU CB C 13 32.489 0.3 . 1 . . . . . 54 GLU CB . 50517 1 632 . 1 . 1 54 54 GLU CG C 13 35.967 0.3 . 1 . . . . . 54 GLU CG . 50517 1 633 . 1 . 1 54 54 GLU N N 15 120.425 0.3 . 1 . . . . . 54 GLU N . 50517 1 634 . 1 . 1 55 55 VAL H H 1 8.518 0.020 . 1 . . . . . 55 VAL H . 50517 1 635 . 1 . 1 55 55 VAL HA H 1 4.263 0.020 . 1 . . . . . 55 VAL HA . 50517 1 636 . 1 . 1 55 55 VAL HB H 1 1.814 0.020 . 1 . . . . . 55 VAL HB . 50517 1 637 . 1 . 1 55 55 VAL HG11 H 1 0.875 0.020 . 1 . . . . . 55 VAL HG1 . 50517 1 638 . 1 . 1 55 55 VAL HG12 H 1 0.875 0.020 . 1 . . . . . 55 VAL HG1 . 50517 1 639 . 1 . 1 55 55 VAL HG13 H 1 0.875 0.020 . 1 . . . . . 55 VAL HG1 . 50517 1 640 . 1 . 1 55 55 VAL HG21 H 1 0.799 0.020 . 1 . . . . . 55 VAL HG2 . 50517 1 641 . 1 . 1 55 55 VAL HG22 H 1 0.799 0.020 . 1 . . . . . 55 VAL HG2 . 50517 1 642 . 1 . 1 55 55 VAL HG23 H 1 0.799 0.020 . 1 . . . . . 55 VAL HG2 . 50517 1 643 . 1 . 1 55 55 VAL C C 13 176.534 0.3 . 1 . . . . . 55 VAL C . 50517 1 644 . 1 . 1 55 55 VAL CA C 13 63.195 0.3 . 1 . . . . . 55 VAL CA . 50517 1 645 . 1 . 1 55 55 VAL CB C 13 32.133 0.3 . 1 . . . . . 55 VAL CB . 50517 1 646 . 1 . 1 55 55 VAL CG1 C 13 22.164 0.3 . 1 . . . . . 55 VAL CG1 . 50517 1 647 . 1 . 1 55 55 VAL CG2 C 13 20.997 0.3 . 1 . . . . . 55 VAL CG2 . 50517 1 648 . 1 . 1 55 55 VAL N N 15 123.921 0.3 . 1 . . . . . 55 VAL N . 50517 1 649 . 1 . 1 56 56 ILE H H 1 8.477 0.020 . 1 . . . . . 56 ILE H . 50517 1 650 . 1 . 1 56 56 ILE HA H 1 4.865 0.020 . 1 . . . . . 56 ILE HA . 50517 1 651 . 1 . 1 56 56 ILE HB H 1 1.712 0.020 . 1 . . . . . 56 ILE HB . 50517 1 652 . 1 . 1 56 56 ILE HG12 H 1 1.477 0.020 . 2 . . . . . 56 ILE HG12 . 50517 1 653 . 1 . 1 56 56 ILE HG13 H 1 1.167 0.020 . 2 . . . . . 56 ILE HG13 . 50517 1 654 . 1 . 1 56 56 ILE HG21 H 1 0.823 0.020 . 1 . . . . . 56 ILE HG2 . 50517 1 655 . 1 . 1 56 56 ILE HG22 H 1 0.823 0.020 . 1 . . . . . 56 ILE HG2 . 50517 1 656 . 1 . 1 56 56 ILE HG23 H 1 0.823 0.020 . 1 . . . . . 56 ILE HG2 . 50517 1 657 . 1 . 1 56 56 ILE HD11 H 1 0.667 0.020 . 1 . . . . . 56 ILE HD1 . 50517 1 658 . 1 . 1 56 56 ILE HD12 H 1 0.667 0.020 . 1 . . . . . 56 ILE HD1 . 50517 1 659 . 1 . 1 56 56 ILE HD13 H 1 0.667 0.020 . 1 . . . . . 56 ILE HD1 . 50517 1 660 . 1 . 1 56 56 ILE C C 13 175.383 0.3 . 1 . . . . . 56 ILE C . 50517 1 661 . 1 . 1 56 56 ILE CA C 13 58.011 0.3 . 1 . . . . . 56 ILE CA . 50517 1 662 . 1 . 1 56 56 ILE CB C 13 41.104 0.3 . 1 . . . . . 56 ILE CB . 50517 1 663 . 1 . 1 56 56 ILE CG1 C 13 27.357 0.3 . 1 . . . . . 56 ILE CG1 . 50517 1 664 . 1 . 1 56 56 ILE CG2 C 13 16.640 0.3 . 1 . . . . . 56 ILE CG2 . 50517 1 665 . 1 . 1 56 56 ILE CD1 C 13 13.477 0.3 . 1 . . . . . 56 ILE CD1 . 50517 1 666 . 1 . 1 56 56 ILE N N 15 126.845 0.3 . 1 . . . . . 56 ILE N . 50517 1 667 . 1 . 1 57 57 THR H H 1 8.641 0.020 . 1 . . . . . 57 THR H . 50517 1 668 . 1 . 1 57 57 THR HA H 1 4.248 0.020 . 1 . . . . . 57 THR HA . 50517 1 669 . 1 . 1 57 57 THR HB H 1 4.660 0.020 . 1 . . . . . 57 THR HB . 50517 1 670 . 1 . 1 57 57 THR HG21 H 1 1.010 0.020 . 1 . . . . . 57 THR HG2 . 50517 1 671 . 1 . 1 57 57 THR HG22 H 1 1.010 0.020 . 1 . . . . . 57 THR HG2 . 50517 1 672 . 1 . 1 57 57 THR HG23 H 1 1.010 0.020 . 1 . . . . . 57 THR HG2 . 50517 1 673 . 1 . 1 57 57 THR C C 13 175.140 0.3 . 1 . . . . . 57 THR C . 50517 1 674 . 1 . 1 57 57 THR CA C 13 61.492 0.3 . 1 . . . . . 57 THR CA . 50517 1 675 . 1 . 1 57 57 THR CB C 13 69.897 0.3 . 1 . . . . . 57 THR CB . 50517 1 676 . 1 . 1 57 57 THR CG2 C 13 21.283 0.3 . 1 . . . . . 57 THR CG2 . 50517 1 677 . 1 . 1 57 57 THR N N 15 116.432 0.3 . 1 . . . . . 57 THR N . 50517 1 678 . 1 . 1 58 58 PHE H H 1 9.317 0.020 . 1 . . . . . 58 PHE H . 50517 1 679 . 1 . 1 58 58 PHE HA H 1 4.149 0.020 . 1 . . . . . 58 PHE HA . 50517 1 680 . 1 . 1 58 58 PHE HB2 H 1 3.438 0.020 . 2 . . . . . 58 PHE HB2 . 50517 1 681 . 1 . 1 58 58 PHE HB3 H 1 3.023 0.020 . 2 . . . . . 58 PHE HB3 . 50517 1 682 . 1 . 1 58 58 PHE HD1 H 1 6.984 0.020 . 1 . . . . . 58 PHE HD1 . 50517 1 683 . 1 . 1 58 58 PHE HD2 H 1 6.984 0.020 . 1 . . . . . 58 PHE HD2 . 50517 1 684 . 1 . 1 58 58 PHE HE1 H 1 6.562 0.020 . 1 . . . . . 58 PHE HE1 . 50517 1 685 . 1 . 1 58 58 PHE HE2 H 1 6.562 0.020 . 1 . . . . . 58 PHE HE2 . 50517 1 686 . 1 . 1 58 58 PHE HZ H 1 6.747 0.020 . 1 . . . . . 58 PHE HZ . 50517 1 687 . 1 . 1 58 58 PHE C C 13 176.934 0.3 . 1 . . . . . 58 PHE C . 50517 1 688 . 1 . 1 58 58 PHE CA C 13 59.694 0.3 . 1 . . . . . 58 PHE CA . 50517 1 689 . 1 . 1 58 58 PHE CB C 13 38.704 0.3 . 1 . . . . . 58 PHE CB . 50517 1 690 . 1 . 1 58 58 PHE CD1 C 13 131.797 0.3 . 1 . . . . . 58 PHE CD1 . 50517 1 691 . 1 . 1 58 58 PHE CD2 C 13 131.797 0.3 . 1 . . . . . 58 PHE CD2 . 50517 1 692 . 1 . 1 58 58 PHE CE1 C 13 130.186 0.3 . 1 . . . . . 58 PHE CE1 . 50517 1 693 . 1 . 1 58 58 PHE CE2 C 13 130.186 0.3 . 1 . . . . . 58 PHE CE2 . 50517 1 694 . 1 . 1 58 58 PHE CZ C 13 128.488 0.3 . 1 . . . . . 58 PHE CZ . 50517 1 695 . 1 . 1 58 58 PHE N N 15 122.160 0.3 . 1 . . . . . 58 PHE N . 50517 1 696 . 1 . 1 59 59 ASP H H 1 8.515 0.020 . 1 . . . . . 59 ASP H . 50517 1 697 . 1 . 1 59 59 ASP HA H 1 3.860 0.020 . 1 . . . . . 59 ASP HA . 50517 1 698 . 1 . 1 59 59 ASP HB2 H 1 2.337 0.020 . 2 . . . . . 59 ASP HB2 . 50517 1 699 . 1 . 1 59 59 ASP HB3 H 1 2.410 0.020 . 2 . . . . . 59 ASP HB3 . 50517 1 700 . 1 . 1 59 59 ASP C C 13 178.502 0.3 . 1 . . . . . 59 ASP C . 50517 1 701 . 1 . 1 59 59 ASP CA C 13 57.391 0.3 . 1 . . . . . 59 ASP CA . 50517 1 702 . 1 . 1 59 59 ASP CB C 13 40.243 0.3 . 1 . . . . . 59 ASP CB . 50517 1 703 . 1 . 1 59 59 ASP N N 15 115.714 0.3 . 1 . . . . . 59 ASP N . 50517 1 704 . 1 . 1 60 60 ASN H H 1 7.618 0.020 . 1 . . . . . 60 ASN H . 50517 1 705 . 1 . 1 60 60 ASN HA H 1 4.405 0.020 . 1 . . . . . 60 ASN HA . 50517 1 706 . 1 . 1 60 60 ASN HB2 H 1 2.822 0.020 . 2 . . . . . 60 ASN HB2 . 50517 1 707 . 1 . 1 60 60 ASN HB3 H 1 2.597 0.020 . 2 . . . . . 60 ASN HB3 . 50517 1 708 . 1 . 1 60 60 ASN HD21 H 1 7.867 0.020 . 1 . . . . . 60 ASN HD21 . 50517 1 709 . 1 . 1 60 60 ASN HD22 H 1 7.002 0.020 . 1 . . . . . 60 ASN HD22 . 50517 1 710 . 1 . 1 60 60 ASN C C 13 177.792 0.3 . 1 . . . . . 60 ASN C . 50517 1 711 . 1 . 1 60 60 ASN CA C 13 55.004 0.3 . 1 . . . . . 60 ASN CA . 50517 1 712 . 1 . 1 60 60 ASN CB C 13 37.597 0.3 . 1 . . . . . 60 ASN CB . 50517 1 713 . 1 . 1 60 60 ASN N N 15 117.743 0.3 . 1 . . . . . 60 ASN N . 50517 1 714 . 1 . 1 60 60 ASN ND2 N 15 112.815 0.3 . 1 . . . . . 60 ASN ND2 . 50517 1 715 . 1 . 1 61 61 LEU H H 1 8.685 0.020 . 1 . . . . . 61 LEU H . 50517 1 716 . 1 . 1 61 61 LEU HA H 1 3.670 0.020 . 1 . . . . . 61 LEU HA . 50517 1 717 . 1 . 1 61 61 LEU HB2 H 1 1.668 0.020 . 2 . . . . . 61 LEU HB2 . 50517 1 718 . 1 . 1 61 61 LEU HB3 H 1 0.964 0.020 . 2 . . . . . 61 LEU HB3 . 50517 1 719 . 1 . 1 61 61 LEU HG H 1 0.925 0.020 . 1 . . . . . 61 LEU HG . 50517 1 720 . 1 . 1 61 61 LEU HD11 H 1 -0.075 0.020 . 2 . . . . . 61 LEU HD1 . 50517 1 721 . 1 . 1 61 61 LEU HD12 H 1 -0.075 0.020 . 2 . . . . . 61 LEU HD1 . 50517 1 722 . 1 . 1 61 61 LEU HD13 H 1 -0.075 0.020 . 2 . . . . . 61 LEU HD1 . 50517 1 723 . 1 . 1 61 61 LEU HD21 H 1 0.481 0.020 . 2 . . . . . 61 LEU HD2 . 50517 1 724 . 1 . 1 61 61 LEU HD22 H 1 0.481 0.020 . 2 . . . . . 61 LEU HD2 . 50517 1 725 . 1 . 1 61 61 LEU HD23 H 1 0.481 0.020 . 2 . . . . . 61 LEU HD2 . 50517 1 726 . 1 . 1 61 61 LEU C C 13 177.271 0.3 . 1 . . . . . 61 LEU C . 50517 1 727 . 1 . 1 61 61 LEU CA C 13 57.818 0.3 . 1 . . . . . 61 LEU CA . 50517 1 728 . 1 . 1 61 61 LEU CB C 13 40.440 0.3 . 1 . . . . . 61 LEU CB . 50517 1 729 . 1 . 1 61 61 LEU CG C 13 26.051 0.3 . 1 . . . . . 61 LEU CG . 50517 1 730 . 1 . 1 61 61 LEU CD1 C 13 24.979 0.3 . 1 . . . . . 61 LEU CD1 . 50517 1 731 . 1 . 1 61 61 LEU CD2 C 13 23.765 0.3 . 1 . . . . . 61 LEU CD2 . 50517 1 732 . 1 . 1 61 61 LEU N N 15 124.560 0.3 . 1 . . . . . 61 LEU N . 50517 1 733 . 1 . 1 62 62 LYS H H 1 7.611 0.020 . 1 . . . . . 62 LYS H . 50517 1 734 . 1 . 1 62 62 LYS HA H 1 3.298 0.020 . 1 . . . . . 62 LYS HA . 50517 1 735 . 1 . 1 62 62 LYS HB2 H 1 1.414 0.020 . 2 . . . . . 62 LYS HB2 . 50517 1 736 . 1 . 1 62 62 LYS HB3 H 1 1.379 0.020 . 2 . . . . . 62 LYS HB3 . 50517 1 737 . 1 . 1 62 62 LYS HG2 H 1 0.552 0.020 . 1 . . . . . 62 LYS HG2 . 50517 1 738 . 1 . 1 62 62 LYS HG3 H 1 0.552 0.020 . 1 . . . . . 62 LYS HG3 . 50517 1 739 . 1 . 1 62 62 LYS HD2 H 1 0.894 0.020 . 2 . . . . . 62 LYS HD2 . 50517 1 740 . 1 . 1 62 62 LYS HD3 H 1 0.957 0.020 . 2 . . . . . 62 LYS HD3 . 50517 1 741 . 1 . 1 62 62 LYS HE2 H 1 1.659 0.020 . 2 . . . . . 62 LYS HE2 . 50517 1 742 . 1 . 1 62 62 LYS HE3 H 1 2.102 0.020 . 2 . . . . . 62 LYS HE3 . 50517 1 743 . 1 . 1 62 62 LYS C C 13 179.636 0.3 . 1 . . . . . 62 LYS C . 50517 1 744 . 1 . 1 62 62 LYS CA C 13 60.440 0.3 . 1 . . . . . 62 LYS CA . 50517 1 745 . 1 . 1 62 62 LYS CB C 13 30.918 0.3 . 1 . . . . . 62 LYS CB . 50517 1 746 . 1 . 1 62 62 LYS CG C 13 24.900 0.3 . 1 . . . . . 62 LYS CG . 50517 1 747 . 1 . 1 62 62 LYS CD C 13 28.538 0.3 . 1 . . . . . 62 LYS CD . 50517 1 748 . 1 . 1 62 62 LYS CE C 13 40.833 0.3 . 1 . . . . . 62 LYS CE . 50517 1 749 . 1 . 1 62 62 LYS N N 15 116.047 0.3 . 1 . . . . . 62 LYS N . 50517 1 750 . 1 . 1 63 63 THR H H 1 7.443 0.020 . 1 . . . . . 63 THR H . 50517 1 751 . 1 . 1 63 63 THR HA H 1 3.805 0.020 . 1 . . . . . 63 THR HA . 50517 1 752 . 1 . 1 63 63 THR HB H 1 4.086 0.020 . 1 . . . . . 63 THR HB . 50517 1 753 . 1 . 1 63 63 THR HG21 H 1 1.117 0.020 . 1 . . . . . 63 THR HG2 . 50517 1 754 . 1 . 1 63 63 THR HG22 H 1 1.117 0.020 . 1 . . . . . 63 THR HG2 . 50517 1 755 . 1 . 1 63 63 THR HG23 H 1 1.117 0.020 . 1 . . . . . 63 THR HG2 . 50517 1 756 . 1 . 1 63 63 THR C C 13 176.327 0.3 . 1 . . . . . 63 THR C . 50517 1 757 . 1 . 1 63 63 THR CA C 13 65.984 0.3 . 1 . . . . . 63 THR CA . 50517 1 758 . 1 . 1 63 63 THR CB C 13 68.413 0.3 . 1 . . . . . 63 THR CB . 50517 1 759 . 1 . 1 63 63 THR CG2 C 13 21.969 0.3 . 1 . . . . . 63 THR CG2 . 50517 1 760 . 1 . 1 63 63 THR N N 15 114.970 0.3 . 1 . . . . . 63 THR N . 50517 1 761 . 1 . 1 64 64 LEU H H 1 7.870 0.020 . 1 . . . . . 64 LEU H . 50517 1 762 . 1 . 1 64 64 LEU HA H 1 4.036 0.020 . 1 . . . . . 64 LEU HA . 50517 1 763 . 1 . 1 64 64 LEU HB2 H 1 1.652 0.020 . 2 . . . . . 64 LEU HB2 . 50517 1 764 . 1 . 1 64 64 LEU HB3 H 1 1.561 0.020 . 2 . . . . . 64 LEU HB3 . 50517 1 765 . 1 . 1 64 64 LEU HG H 1 1.546 0.020 . 1 . . . . . 64 LEU HG . 50517 1 766 . 1 . 1 64 64 LEU HD11 H 1 0.659 0.020 . 2 . . . . . 64 LEU HD1 . 50517 1 767 . 1 . 1 64 64 LEU HD12 H 1 0.659 0.020 . 2 . . . . . 64 LEU HD1 . 50517 1 768 . 1 . 1 64 64 LEU HD13 H 1 0.659 0.020 . 2 . . . . . 64 LEU HD1 . 50517 1 769 . 1 . 1 64 64 LEU HD21 H 1 0.809 0.020 . 1 . . . . . 64 LEU HD2 . 50517 1 770 . 1 . 1 64 64 LEU HD22 H 1 0.809 0.020 . 1 . . . . . 64 LEU HD2 . 50517 1 771 . 1 . 1 64 64 LEU HD23 H 1 0.809 0.020 . 1 . . . . . 64 LEU HD2 . 50517 1 772 . 1 . 1 64 64 LEU C C 13 178.435 0.3 . 1 . . . . . 64 LEU C . 50517 1 773 . 1 . 1 64 64 LEU CA C 13 57.805 0.3 . 1 . . . . . 64 LEU CA . 50517 1 774 . 1 . 1 64 64 LEU CB C 13 41.969 0.3 . 1 . . . . . 64 LEU CB . 50517 1 775 . 1 . 1 64 64 LEU CG C 13 26.618 0.3 . 1 . . . . . 64 LEU CG . 50517 1 776 . 1 . 1 64 64 LEU CD1 C 13 25.122 0.3 . 1 . . . . . 64 LEU CD1 . 50517 1 777 . 1 . 1 64 64 LEU CD2 C 13 24.777 0.3 . 1 . . . . . 64 LEU CD2 . 50517 1 778 . 1 . 1 64 64 LEU N N 15 124.595 0.3 . 1 . . . . . 64 LEU N . 50517 1 779 . 1 . 1 65 65 LEU H H 1 7.693 0.020 . 1 . . . . . 65 LEU H . 50517 1 780 . 1 . 1 65 65 LEU HA H 1 3.988 0.020 . 1 . . . . . 65 LEU HA . 50517 1 781 . 1 . 1 65 65 LEU HB2 H 1 1.443 0.020 . 2 . . . . . 65 LEU HB2 . 50517 1 782 . 1 . 1 65 65 LEU HB3 H 1 1.368 0.020 . 2 . . . . . 65 LEU HB3 . 50517 1 783 . 1 . 1 65 65 LEU HG H 1 1.346 0.020 . 1 . . . . . 65 LEU HG . 50517 1 784 . 1 . 1 65 65 LEU HD11 H 1 0.099 0.020 . 2 . . . . . 65 LEU HD1 . 50517 1 785 . 1 . 1 65 65 LEU HD12 H 1 0.099 0.020 . 2 . . . . . 65 LEU HD1 . 50517 1 786 . 1 . 1 65 65 LEU HD13 H 1 0.099 0.020 . 2 . . . . . 65 LEU HD1 . 50517 1 787 . 1 . 1 65 65 LEU HD21 H 1 -0.733 0.020 . 2 . . . . . 65 LEU HD2 . 50517 1 788 . 1 . 1 65 65 LEU HD22 H 1 -0.733 0.020 . 2 . . . . . 65 LEU HD2 . 50517 1 789 . 1 . 1 65 65 LEU HD23 H 1 -0.733 0.020 . 2 . . . . . 65 LEU HD2 . 50517 1 790 . 1 . 1 65 65 LEU C C 13 176.675 0.3 . 1 . . . . . 65 LEU C . 50517 1 791 . 1 . 1 65 65 LEU CA C 13 55.556 0.3 . 1 . . . . . 65 LEU CA . 50517 1 792 . 1 . 1 65 65 LEU CB C 13 42.059 0.3 . 1 . . . . . 65 LEU CB . 50517 1 793 . 1 . 1 65 65 LEU CG C 13 25.608 0.3 . 1 . . . . . 65 LEU CG . 50517 1 794 . 1 . 1 65 65 LEU CD1 C 13 25.309 0.3 . 1 . . . . . 65 LEU CD1 . 50517 1 795 . 1 . 1 65 65 LEU CD2 C 13 19.831 0.3 . 1 . . . . . 65 LEU CD2 . 50517 1 796 . 1 . 1 65 65 LEU N N 15 116.975 0.3 . 1 . . . . . 65 LEU N . 50517 1 797 . 1 . 1 66 66 SER H H 1 7.360 0.020 . 1 . . . . . 66 SER H . 50517 1 798 . 1 . 1 66 66 SER HA H 1 4.020 0.020 . 1 . . . . . 66 SER HA . 50517 1 799 . 1 . 1 66 66 SER HB2 H 1 3.949 0.020 . 2 . . . . . 66 SER HB2 . 50517 1 800 . 1 . 1 66 66 SER HB3 H 1 3.917 0.020 . 2 . . . . . 66 SER HB3 . 50517 1 801 . 1 . 1 66 66 SER C C 13 178.611 0.3 . 1 . . . . . 66 SER C . 50517 1 802 . 1 . 1 66 66 SER CA C 13 61.019 0.3 . 1 . . . . . 66 SER CA . 50517 1 803 . 1 . 1 66 66 SER CB C 13 64.695 0.3 . 1 . . . . . 66 SER CB . 50517 1 804 . 1 . 1 66 66 SER N N 15 117.231 0.3 . 1 . . . . . 66 SER N . 50517 1 stop_ save_