data_50803 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50803 _Entry.Title ; Chemical shift assignment of NDRG1-C, the C-terminal domain of NDRG1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-07 _Entry.Accession_date 2021-03-07 _Entry.Last_release_date 2021-03-07 _Entry.Original_release_date 2021-03-07 _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 Stefano Ciurli . . . 0000-0001-9557-926X 50803 2 Barbara Zambelli . . . . 50803 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of BioInorganic Chemistry - Department of Pharmacy and Biotechnology' . 50803 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50803 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 322 50803 '15N chemical shifts' 81 50803 '1H chemical shifts' 481 50803 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 . . 2022-10-13 . original BMRB . 50803 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50803 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36139110 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Ni(II)-Binding Activity of the Intrinsically Disordered Region of Human NDRG1, a Protein Involved in Cancer Development ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full Biomolecules _Citation.Journal_volume 12 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2218-273X _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 1272 _Citation.Page_last 1272 _Citation.Year 2022 _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 Ylenia Beniamino Y. . . . 50803 1 2 Vittoria Cenni V. . . . 50803 1 3 Mario Piccioli M. . . . 50803 1 4 Stefano Ciurli S. . . . 50803 1 5 Barbara Zambelli B. . . . 50803 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50803 _Assembly.ID 1 _Assembly.Name NDRG1-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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8826.57 _Assembly.Enzyme_commission_number . _Assembly.Details 'Single polypeptide chain' _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 NDRG1-C 1 $entity_1 . . yes native no no . . . 50803 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50803 _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 ; GHMGYMPSASMTRLMRSRTA SGSSVTSLDGTRSRSHTSEG TRSRSHTSEGTRSRSHTSEG AHLDITPNSGAAGNSAGPKS MEVSC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8826.57 _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 . 50803 1 2 . HIS . 50803 1 3 . MET . 50803 1 4 . GLY . 50803 1 5 . TYR . 50803 1 6 . MET . 50803 1 7 . PRO . 50803 1 8 . SER . 50803 1 9 . ALA . 50803 1 10 . SER . 50803 1 11 . MET . 50803 1 12 . THR . 50803 1 13 . ARG . 50803 1 14 . LEU . 50803 1 15 . MET . 50803 1 16 . ARG . 50803 1 17 . SER . 50803 1 18 . ARG . 50803 1 19 . THR . 50803 1 20 . ALA . 50803 1 21 . SER . 50803 1 22 . GLY . 50803 1 23 . SER . 50803 1 24 . SER . 50803 1 25 . VAL . 50803 1 26 . THR . 50803 1 27 . SER . 50803 1 28 . LEU . 50803 1 29 . ASP . 50803 1 30 . GLY . 50803 1 31 . THR . 50803 1 32 . ARG . 50803 1 33 . SER . 50803 1 34 . ARG . 50803 1 35 . SER . 50803 1 36 . HIS . 50803 1 37 . THR . 50803 1 38 . SER . 50803 1 39 . GLU . 50803 1 40 . GLY . 50803 1 41 . THR . 50803 1 42 . ARG . 50803 1 43 . SER . 50803 1 44 . ARG . 50803 1 45 . SER . 50803 1 46 . HIS . 50803 1 47 . THR . 50803 1 48 . SER . 50803 1 49 . GLU . 50803 1 50 . GLY . 50803 1 51 . THR . 50803 1 52 . ARG . 50803 1 53 . SER . 50803 1 54 . ARG . 50803 1 55 . SER . 50803 1 56 . HIS . 50803 1 57 . THR . 50803 1 58 . SER . 50803 1 59 . GLU . 50803 1 60 . GLY . 50803 1 61 . ALA . 50803 1 62 . HIS . 50803 1 63 . LEU . 50803 1 64 . ASP . 50803 1 65 . ILE . 50803 1 66 . THR . 50803 1 67 . PRO . 50803 1 68 . ASN . 50803 1 69 . SER . 50803 1 70 . GLY . 50803 1 71 . ALA . 50803 1 72 . ALA . 50803 1 73 . GLY . 50803 1 74 . ASN . 50803 1 75 . SER . 50803 1 76 . ALA . 50803 1 77 . GLY . 50803 1 78 . PRO . 50803 1 79 . LYS . 50803 1 80 . SER . 50803 1 81 . MET . 50803 1 82 . GLU . 50803 1 83 . VAL . 50803 1 84 . SER . 50803 1 85 . CYS . 50803 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 50803 1 . HIS 2 2 50803 1 . MET 3 3 50803 1 . GLY 4 4 50803 1 . TYR 5 5 50803 1 . MET 6 6 50803 1 . PRO 7 7 50803 1 . SER 8 8 50803 1 . ALA 9 9 50803 1 . SER 10 10 50803 1 . MET 11 11 50803 1 . THR 12 12 50803 1 . ARG 13 13 50803 1 . LEU 14 14 50803 1 . MET 15 15 50803 1 . ARG 16 16 50803 1 . SER 17 17 50803 1 . ARG 18 18 50803 1 . THR 19 19 50803 1 . ALA 20 20 50803 1 . SER 21 21 50803 1 . GLY 22 22 50803 1 . SER 23 23 50803 1 . SER 24 24 50803 1 . VAL 25 25 50803 1 . THR 26 26 50803 1 . SER 27 27 50803 1 . LEU 28 28 50803 1 . ASP 29 29 50803 1 . GLY 30 30 50803 1 . THR 31 31 50803 1 . ARG 32 32 50803 1 . SER 33 33 50803 1 . ARG 34 34 50803 1 . SER 35 35 50803 1 . HIS 36 36 50803 1 . THR 37 37 50803 1 . SER 38 38 50803 1 . GLU 39 39 50803 1 . GLY 40 40 50803 1 . THR 41 41 50803 1 . ARG 42 42 50803 1 . SER 43 43 50803 1 . ARG 44 44 50803 1 . SER 45 45 50803 1 . HIS 46 46 50803 1 . THR 47 47 50803 1 . SER 48 48 50803 1 . GLU 49 49 50803 1 . GLY 50 50 50803 1 . THR 51 51 50803 1 . ARG 52 52 50803 1 . SER 53 53 50803 1 . ARG 54 54 50803 1 . SER 55 55 50803 1 . HIS 56 56 50803 1 . THR 57 57 50803 1 . SER 58 58 50803 1 . GLU 59 59 50803 1 . GLY 60 60 50803 1 . ALA 61 61 50803 1 . HIS 62 62 50803 1 . LEU 63 63 50803 1 . ASP 64 64 50803 1 . ILE 65 65 50803 1 . THR 66 66 50803 1 . PRO 67 67 50803 1 . ASN 68 68 50803 1 . SER 69 69 50803 1 . GLY 70 70 50803 1 . ALA 71 71 50803 1 . ALA 72 72 50803 1 . GLY 73 73 50803 1 . ASN 74 74 50803 1 . SER 75 75 50803 1 . ALA 76 76 50803 1 . GLY 77 77 50803 1 . PRO 78 78 50803 1 . LYS 79 79 50803 1 . SER 80 80 50803 1 . MET 81 81 50803 1 . GLU 82 82 50803 1 . VAL 83 83 50803 1 . SER 84 84 50803 1 . CYS 85 85 50803 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 50803 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50803 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 50803 _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 'E. coli BL21' 'CodonPlus (DE3)' . plasmid . . pETZZ_1a . . . 50803 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50803 _Sample.ID 1 _Sample.Name NDRG1-C _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NDRG1-C '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.9 . . mM 0.05 . . . 50803 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50803 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50803 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 50803 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 50803 _Sample_condition_list.ID 1 _Sample_condition_list.Name NDRG1-C _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' 0.15 0.02 M 50803 1 pH 6.5 0.1 pH 50803 1 pressure 1 . atm 50803 1 temperature 298 0.1 K 50803 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50803 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50803 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50803 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50803 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50803 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 3.19 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50803 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 50803 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '1.2 GHz CERM' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1200 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 50803 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 6 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 8 '3D HBHANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 12 '3D (H)CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 14 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 15 '2D HBCBCGCDHD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 16 '2D HBCBCGCDCEHE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 1 17 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50803 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 50803 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference' _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 . . . . . 50803 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50803 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50803 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 50803 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned chemical shift list' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50803 1 2 '3D HNCO' . . . 50803 1 3 '3D HN(CA)CO' . . . 50803 1 4 '3D HNCA' . . . 50803 1 5 '3D HNCACB' . . . 50803 1 6 '3D HN(CO)CACB' . . . 50803 1 7 '3D CBCA(CO)NH' . . . 50803 1 8 '3D HBHANH' . . . 50803 1 9 '3D HBHA(CO)NH' . . . 50803 1 10 '2D 1H-13C HSQC' . . . 50803 1 11 '2D 1H-13C HSQC aromatic' . . . 50803 1 12 '3D (H)CCH-TOCSY' . . . 50803 1 13 '3D HCCH-TOCSY' . . . 50803 1 14 '3D C(CO)NH' . . . 50803 1 15 '2D HBCBCGCDHD' . . . 50803 1 16 '2D HBCBCGCDCEHE' . . . 50803 1 17 '2D 1H-1H TOCSY' . . . 50803 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 . . 50803 1 2 $software_2 . . 50803 1 3 $software_3 . . 50803 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 HIS HA H 1 4.671 0.00 . . . . . . . 2 HIS HA . 50803 1 2 . 1 . 1 2 2 HIS HB2 H 1 3.128 0.00 . . . . . . . 2 HIS HB2 . 50803 1 3 . 1 . 1 2 2 HIS HB3 H 1 3.094 0.00 . . . . . . . 2 HIS HB3 . 50803 1 4 . 1 . 1 2 2 HIS HD2 H 1 7.086 0.01 . . . . . . . 2 HIS HD2 . 50803 1 5 . 1 . 1 2 2 HIS HE1 H 1 8.076 0.11 . . . . . . . 2 HIS HE1 . 50803 1 6 . 1 . 1 2 2 HIS CA C 13 56.226 0.00 . . . . . . . 2 HIS CA . 50803 1 7 . 1 . 1 2 2 HIS CB C 13 30.621 0.00 . . . . . . . 2 HIS CB . 50803 1 8 . 1 . 1 2 2 HIS CD2 C 13 119.883 0.02 . . . . . . . 2 HIS CD2 . 50803 1 9 . 1 . 1 2 2 HIS CE1 C 13 137.919 0.10 . . . . . . . 2 HIS CE1 . 50803 1 10 . 1 . 1 2 2 HIS NE2 N 15 175.407 0.00 . . . . . . . 2 HIS NE2 . 50803 1 11 . 1 . 1 3 3 MET HA H 1 4.449 0.00 . . . . . . . 3 MET HA . 50803 1 12 . 1 . 1 3 3 MET HB2 H 1 2.040 0.00 . . . . . . . 3 MET HB2 . 50803 1 13 . 1 . 1 3 3 MET HB3 H 1 1.942 0.00 . . . . . . . 3 MET HB3 . 50803 1 14 . 1 . 1 3 3 MET HG2 H 1 2.531 0.00 . . . . . . . 3 MET HG2 . 50803 1 15 . 1 . 1 3 3 MET HG3 H 1 2.457 0.00 . . . . . . . 3 MET HG3 . 50803 1 16 . 1 . 1 3 3 MET C C 13 176.375 0.00 . . . . . . . 3 MET C . 50803 1 17 . 1 . 1 3 3 MET CA C 13 55.561 0.03 . . . . . . . 3 MET CA . 50803 1 18 . 1 . 1 3 3 MET CB C 13 32.693 0.06 . . . . . . . 3 MET CB . 50803 1 19 . 1 . 1 3 3 MET CG C 13 31.904 0.02 . . . . . . . 3 MET CG . 50803 1 20 . 1 . 1 4 4 GLY H H 1 8.399 0.00 . . . . . . . 4 GLY H . 50803 1 21 . 1 . 1 4 4 GLY HA2 H 1 3.899 0.01 . . . . . . . 4 GLY HA2 . 50803 1 22 . 1 . 1 4 4 GLY HA3 H 1 3.895 0.00 . . . . . . . 4 GLY HA3 . 50803 1 23 . 1 . 1 4 4 GLY C C 13 173.398 0.00 . . . . . . . 4 GLY C . 50803 1 24 . 1 . 1 4 4 GLY CA C 13 45.125 0.02 . . . . . . . 4 GLY CA . 50803 1 25 . 1 . 1 4 4 GLY N N 15 110.307 0.02 . . . . . . . 4 GLY N . 50803 1 26 . 1 . 1 5 5 TYR H H 1 8.037 0.00 . . . . . . . 5 TYR H . 50803 1 27 . 1 . 1 5 5 TYR HA H 1 4.529 0.00 . . . . . . . 5 TYR HA . 50803 1 28 . 1 . 1 5 5 TYR HB2 H 1 2.961 0.00 . . . . . . . 5 TYR HB2 . 50803 1 29 . 1 . 1 5 5 TYR HB3 H 1 2.925 0.00 . . . . . . . 5 TYR HB3 . 50803 1 30 . 1 . 1 5 5 TYR HD1 H 1 7.078 0.01 . . . . . . . 5 TYR HD . 50803 1 31 . 1 . 1 5 5 TYR HD2 H 1 7.078 0.01 . . . . . . . 5 TYR HD . 50803 1 32 . 1 . 1 5 5 TYR HE1 H 1 6.847 0.11 . . . . . . . 5 TYR HE . 50803 1 33 . 1 . 1 5 5 TYR HE2 H 1 6.847 0.11 . . . . . . . 5 TYR HE . 50803 1 34 . 1 . 1 5 5 TYR C C 13 175.279 0.01 . . . . . . . 5 TYR C . 50803 1 35 . 1 . 1 5 5 TYR CA C 13 57.865 0.10 . . . . . . . 5 TYR CA . 50803 1 36 . 1 . 1 5 5 TYR CB C 13 38.859 0.03 . . . . . . . 5 TYR CB . 50803 1 37 . 1 . 1 5 5 TYR CD1 C 13 133.194 0.02 . . . . . . . 5 TYR CD . 50803 1 38 . 1 . 1 5 5 TYR CD2 C 13 133.194 0.02 . . . . . . . 5 TYR CD . 50803 1 39 . 1 . 1 5 5 TYR CE1 C 13 118.146 0.02 . . . . . . . 5 TYR CE . 50803 1 40 . 1 . 1 5 5 TYR CE2 C 13 118.146 0.02 . . . . . . . 5 TYR CE . 50803 1 41 . 1 . 1 5 5 TYR N N 15 120.212 0.05 . . . . . . . 5 TYR N . 50803 1 42 . 1 . 1 6 6 MET H H 1 8.156 0.00 . . . . . . . 6 MET H . 50803 1 43 . 1 . 1 6 6 MET HA H 1 4.709 0.00 . . . . . . . 6 MET HA . 50803 1 44 . 1 . 1 6 6 MET HB2 H 1 1.961 0.00 . . . . . . . 6 MET HB2 . 50803 1 45 . 1 . 1 6 6 MET HB3 H 1 1.843 0.00 . . . . . . . 6 MET HB3 . 50803 1 46 . 1 . 1 6 6 MET HG2 H 1 2.494 0.00 . . . . . . . 6 MET HG2 . 50803 1 47 . 1 . 1 6 6 MET HG3 H 1 2.441 0.00 . . . . . . . 6 MET HG3 . 50803 1 48 . 1 . 1 6 6 MET HE1 H 1 2.055 0.00 . . . . . . . 6 MET HE . 50803 1 49 . 1 . 1 6 6 MET HE2 H 1 2.055 0.00 . . . . . . . 6 MET HE . 50803 1 50 . 1 . 1 6 6 MET HE3 H 1 2.055 0.00 . . . . . . . 6 MET HE . 50803 1 51 . 1 . 1 6 6 MET C C 13 173.473 0.00 . . . . . . . 6 MET C . 50803 1 52 . 1 . 1 6 6 MET CA C 13 52.705 0.02 . . . . . . . 6 MET CA . 50803 1 53 . 1 . 1 6 6 MET CB C 13 32.932 0.06 . . . . . . . 6 MET CB . 50803 1 54 . 1 . 1 6 6 MET CG C 13 31.772 0.06 . . . . . . . 6 MET CG . 50803 1 55 . 1 . 1 6 6 MET CE C 13 16.930 0.00 . . . . . . . 6 MET CE . 50803 1 56 . 1 . 1 6 6 MET N N 15 124.814 0.02 . . . . . . . 6 MET N . 50803 1 57 . 1 . 1 7 7 PRO HA H 1 4.356 0.00 . . . . . . . 7 PRO HA . 50803 1 58 . 1 . 1 7 7 PRO HB2 H 1 2.295 0.00 . . . . . . . 7 PRO HB2 . 50803 1 59 . 1 . 1 7 7 PRO HB3 H 1 1.926 0.00 . . . . . . . 7 PRO HB3 . 50803 1 60 . 1 . 1 7 7 PRO HG2 H 1 2.002 0.00 . . . . . . . 7 PRO HG2 . 50803 1 61 . 1 . 1 7 7 PRO HG3 H 1 1.971 0.00 . . . . . . . 7 PRO HG3 . 50803 1 62 . 1 . 1 7 7 PRO HD2 H 1 3.624 0.00 . . . . . . . 7 PRO HD2 . 50803 1 63 . 1 . 1 7 7 PRO HD3 H 1 3.581 0.00 . . . . . . . 7 PRO HD3 . 50803 1 64 . 1 . 1 7 7 PRO C C 13 176.978 0.00 . . . . . . . 7 PRO C . 50803 1 65 . 1 . 1 7 7 PRO CA C 13 63.115 0.02 . . . . . . . 7 PRO CA . 50803 1 66 . 1 . 1 7 7 PRO CB C 13 32.116 0.04 . . . . . . . 7 PRO CB . 50803 1 67 . 1 . 1 7 7 PRO CG C 13 27.232 0.02 . . . . . . . 7 PRO CG . 50803 1 68 . 1 . 1 7 7 PRO CD C 13 50.674 0.08 . . . . . . . 7 PRO CD . 50803 1 69 . 1 . 1 8 8 SER H H 1 8.313 0.01 . . . . . . . 8 SER H . 50803 1 70 . 1 . 1 8 8 SER HA H 1 4.374 0.00 . . . . . . . 8 SER HA . 50803 1 71 . 1 . 1 8 8 SER HB2 H 1 3.952 0.00 . . . . . . . 8 SER HB2 . 50803 1 72 . 1 . 1 8 8 SER HB3 H 1 3.867 0.01 . . . . . . . 8 SER HB3 . 50803 1 73 . 1 . 1 8 8 SER C C 13 174.828 0.05 . . . . . . . 8 SER C . 50803 1 74 . 1 . 1 8 8 SER CA C 13 58.403 0.05 . . . . . . . 8 SER CA . 50803 1 75 . 1 . 1 8 8 SER CB C 13 63.850 0.02 . . . . . . . 8 SER CB . 50803 1 76 . 1 . 1 8 8 SER N N 15 115.950 0.03 . . . . . . . 8 SER N . 50803 1 77 . 1 . 1 9 9 ALA H H 1 8.456 0.00 . . . . . . . 9 ALA H . 50803 1 78 . 1 . 1 9 9 ALA HA H 1 4.311 0.00 . . . . . . . 9 ALA HA . 50803 1 79 . 1 . 1 9 9 ALA HB1 H 1 1.416 0.00 . . . . . . . 9 ALA HB . 50803 1 80 . 1 . 1 9 9 ALA HB2 H 1 1.416 0.00 . . . . . . . 9 ALA HB . 50803 1 81 . 1 . 1 9 9 ALA HB3 H 1 1.416 0.00 . . . . . . . 9 ALA HB . 50803 1 82 . 1 . 1 9 9 ALA C C 13 178.362 0.04 . . . . . . . 9 ALA C . 50803 1 83 . 1 . 1 9 9 ALA CA C 13 53.254 0.02 . . . . . . . 9 ALA CA . 50803 1 84 . 1 . 1 9 9 ALA CB C 13 19.003 0.03 . . . . . . . 9 ALA CB . 50803 1 85 . 1 . 1 9 9 ALA N N 15 125.869 0.05 . . . . . . . 9 ALA N . 50803 1 86 . 1 . 1 10 10 SER H H 1 8.190 0.00 . . . . . . . 10 SER H . 50803 1 87 . 1 . 1 10 10 SER HA H 1 4.363 0.00 . . . . . . . 10 SER HA . 50803 1 88 . 1 . 1 10 10 SER HB2 H 1 3.883 0.00 . . . . . . . 10 SER HB2 . 50803 1 89 . 1 . 1 10 10 SER HB3 H 1 3.858 0.00 . . . . . . . 10 SER HB3 . 50803 1 90 . 1 . 1 10 10 SER C C 13 175.166 0.06 . . . . . . . 10 SER C . 50803 1 91 . 1 . 1 10 10 SER CA C 13 59.018 0.03 . . . . . . . 10 SER CA . 50803 1 92 . 1 . 1 10 10 SER CB C 13 63.456 0.02 . . . . . . . 10 SER CB . 50803 1 93 . 1 . 1 10 10 SER N N 15 113.994 0.04 . . . . . . . 10 SER N . 50803 1 94 . 1 . 1 11 11 MET H H 1 8.203 0.00 . . . . . . . 11 MET H . 50803 1 95 . 1 . 1 11 11 MET HA H 1 4.499 0.00 . . . . . . . 11 MET HA . 50803 1 96 . 1 . 1 11 11 MET HB2 H 1 2.136 0.01 . . . . . . . 11 MET HB2 . 50803 1 97 . 1 . 1 11 11 MET HB3 H 1 2.064 0.00 . . . . . . . 11 MET HB3 . 50803 1 98 . 1 . 1 11 11 MET HG2 H 1 2.624 0.00 . . . . . . . 11 MET HG2 . 50803 1 99 . 1 . 1 11 11 MET HG3 H 1 2.550 0.00 . . . . . . . 11 MET HG3 . 50803 1 100 . 1 . 1 11 11 MET HE1 H 1 2.085 0.00 . . . . . . . 11 MET HE . 50803 1 101 . 1 . 1 11 11 MET HE2 H 1 2.085 0.00 . . . . . . . 11 MET HE . 50803 1 102 . 1 . 1 11 11 MET HE3 H 1 2.085 0.00 . . . . . . . 11 MET HE . 50803 1 103 . 1 . 1 11 11 MET C C 13 176.900 0.00 . . . . . . . 11 MET C . 50803 1 104 . 1 . 1 11 11 MET CA C 13 56.171 0.03 . . . . . . . 11 MET CA . 50803 1 105 . 1 . 1 11 11 MET CB C 13 32.662 0.03 . . . . . . . 11 MET CB . 50803 1 106 . 1 . 1 11 11 MET CG C 13 31.993 0.10 . . . . . . . 11 MET CG . 50803 1 107 . 1 . 1 11 11 MET CE C 13 16.945 0.00 . . . . . . . 11 MET CE . 50803 1 108 . 1 . 1 11 11 MET N N 15 122.115 0.02 . . . . . . . 11 MET N . 50803 1 109 . 1 . 1 12 12 THR H H 1 8.088 0.00 . . . . . . . 12 THR H . 50803 1 110 . 1 . 1 12 12 THR HA H 1 4.226 0.01 . . . . . . . 12 THR HA . 50803 1 111 . 1 . 1 12 12 THR HB H 1 4.235 0.01 . . . . . . . 12 THR HB . 50803 1 112 . 1 . 1 12 12 THR HG21 H 1 1.216 0.00 . . . . . . . 12 THR HG2 . 50803 1 113 . 1 . 1 12 12 THR HG22 H 1 1.216 0.00 . . . . . . . 12 THR HG2 . 50803 1 114 . 1 . 1 12 12 THR HG23 H 1 1.216 0.00 . . . . . . . 12 THR HG2 . 50803 1 115 . 1 . 1 12 12 THR C C 13 174.978 0.00 . . . . . . . 12 THR C . 50803 1 116 . 1 . 1 12 12 THR CA C 13 63.029 0.09 . . . . . . . 12 THR CA . 50803 1 117 . 1 . 1 12 12 THR CB C 13 69.559 0.02 . . . . . . . 12 THR CB . 50803 1 118 . 1 . 1 12 12 THR CG2 C 13 21.762 0.01 . . . . . . . 12 THR CG2 . 50803 1 119 . 1 . 1 12 12 THR N N 15 115.161 0.02 . . . . . . . 12 THR N . 50803 1 120 . 1 . 1 13 13 ARG H H 1 8.192 0.00 . . . . . . . 13 ARG H . 50803 1 121 . 1 . 1 13 13 ARG HA H 1 4.234 0.00 . . . . . . . 13 ARG HA . 50803 1 122 . 1 . 1 13 13 ARG HB2 H 1 1.850 0.00 . . . . . . . 13 ARG HB2 . 50803 1 123 . 1 . 1 13 13 ARG HB3 H 1 1.806 0.00 . . . . . . . 13 ARG HB3 . 50803 1 124 . 1 . 1 13 13 ARG HG2 H 1 1.647 0.00 . . . . . . . 13 ARG HG2 . 50803 1 125 . 1 . 1 13 13 ARG HG3 H 1 1.586 0.00 . . . . . . . 13 ARG HG3 . 50803 1 126 . 1 . 1 13 13 ARG HD2 H 1 3.190 0.00 . . . . . . . 13 ARG HD . 50803 1 127 . 1 . 1 13 13 ARG HD3 H 1 3.190 0.00 . . . . . . . 13 ARG HD . 50803 1 128 . 1 . 1 13 13 ARG C C 13 176.753 0.00 . . . . . . . 13 ARG C . 50803 1 129 . 1 . 1 13 13 ARG CA C 13 57.130 0.02 . . . . . . . 13 ARG CA . 50803 1 130 . 1 . 1 13 13 ARG CB C 13 30.489 0.02 . . . . . . . 13 ARG CB . 50803 1 131 . 1 . 1 13 13 ARG CG C 13 27.164 0.04 . . . . . . . 13 ARG CG . 50803 1 132 . 1 . 1 13 13 ARG CD C 13 43.386 0.04 . . . . . . . 13 ARG CD . 50803 1 133 . 1 . 1 13 13 ARG N N 15 122.655 0.02 . . . . . . . 13 ARG N . 50803 1 134 . 1 . 1 14 14 LEU H H 1 8.099 0.00 . . . . . . . 14 LEU H . 50803 1 135 . 1 . 1 14 14 LEU HA H 1 4.279 0.00 . . . . . . . 14 LEU HA . 50803 1 136 . 1 . 1 14 14 LEU HB2 H 1 1.652 0.01 . . . . . . . 14 LEU HB2 . 50803 1 137 . 1 . 1 14 14 LEU HB3 H 1 1.592 0.00 . . . . . . . 14 LEU HB3 . 50803 1 138 . 1 . 1 14 14 LEU HG H 1 1.663 0.00 . . . . . . . 14 LEU HG . 50803 1 139 . 1 . 1 14 14 LEU HD11 H 1 0.914 0.00 . . . . . . . 14 LEU HD1 . 50803 1 140 . 1 . 1 14 14 LEU HD12 H 1 0.914 0.00 . . . . . . . 14 LEU HD1 . 50803 1 141 . 1 . 1 14 14 LEU HD13 H 1 0.914 0.00 . . . . . . . 14 LEU HD1 . 50803 1 142 . 1 . 1 14 14 LEU HD21 H 1 0.860 0.00 . . . . . . . 14 LEU HD2 . 50803 1 143 . 1 . 1 14 14 LEU HD22 H 1 0.860 0.00 . . . . . . . 14 LEU HD2 . 50803 1 144 . 1 . 1 14 14 LEU HD23 H 1 0.860 0.00 . . . . . . . 14 LEU HD2 . 50803 1 145 . 1 . 1 14 14 LEU C C 13 177.800 0.00 . . . . . . . 14 LEU C . 50803 1 146 . 1 . 1 14 14 LEU CA C 13 55.791 0.07 . . . . . . . 14 LEU CA . 50803 1 147 . 1 . 1 14 14 LEU CB C 13 42.197 0.04 . . . . . . . 14 LEU CB . 50803 1 148 . 1 . 1 14 14 LEU CG C 13 26.978 0.02 . . . . . . . 14 LEU CG . 50803 1 149 . 1 . 1 14 14 LEU CD1 C 13 24.808 0.06 . . . . . . . 14 LEU CD1 . 50803 1 150 . 1 . 1 14 14 LEU CD2 C 13 23.583 0.10 . . . . . . . 14 LEU CD2 . 50803 1 151 . 1 . 1 14 14 LEU N N 15 122.133 0.02 . . . . . . . 14 LEU N . 50803 1 152 . 1 . 1 15 15 MET H H 1 8.217 0.00 . . . . . . . 15 MET H . 50803 1 153 . 1 . 1 15 15 MET HA H 1 4.405 0.00 . . . . . . . 15 MET HA . 50803 1 154 . 1 . 1 15 15 MET HB2 H 1 2.101 0.01 . . . . . . . 15 MET HB2 . 50803 1 155 . 1 . 1 15 15 MET HB3 H 1 2.044 0.00 . . . . . . . 15 MET HB3 . 50803 1 156 . 1 . 1 15 15 MET HG2 H 1 2.626 0.00 . . . . . . . 15 MET HG2 . 50803 1 157 . 1 . 1 15 15 MET HG3 H 1 2.539 0.00 . . . . . . . 15 MET HG3 . 50803 1 158 . 1 . 1 15 15 MET HE1 H 1 2.085 0.00 . . . . . . . 15 MET HE . 50803 1 159 . 1 . 1 15 15 MET HE2 H 1 2.085 0.00 . . . . . . . 15 MET HE . 50803 1 160 . 1 . 1 15 15 MET HE3 H 1 2.085 0.00 . . . . . . . 15 MET HE . 50803 1 161 . 1 . 1 15 15 MET C C 13 176.669 0.05 . . . . . . . 15 MET C . 50803 1 162 . 1 . 1 15 15 MET CA C 13 55.971 0.08 . . . . . . . 15 MET CA . 50803 1 163 . 1 . 1 15 15 MET CB C 13 32.682 0.03 . . . . . . . 15 MET CB . 50803 1 164 . 1 . 1 15 15 MET CG C 13 32.089 0.01 . . . . . . . 15 MET CG . 50803 1 165 . 1 . 1 15 15 MET CE C 13 16.945 0.00 . . . . . . . 15 MET CE . 50803 1 166 . 1 . 1 15 15 MET N N 15 120.621 0.02 . . . . . . . 15 MET N . 50803 1 167 . 1 . 1 16 16 ARG H H 1 8.226 0.00 . . . . . . . 16 ARG H . 50803 1 168 . 1 . 1 16 16 ARG HA H 1 4.308 0.00 . . . . . . . 16 ARG HA . 50803 1 169 . 1 . 1 16 16 ARG HB2 H 1 1.874 0.00 . . . . . . . 16 ARG HB2 . 50803 1 170 . 1 . 1 16 16 ARG HB3 H 1 1.790 0.01 . . . . . . . 16 ARG HB3 . 50803 1 171 . 1 . 1 16 16 ARG HG2 H 1 1.647 0.00 . . . . . . . 16 ARG HG2 . 50803 1 172 . 1 . 1 16 16 ARG HG3 H 1 1.616 0.00 . . . . . . . 16 ARG HG3 . 50803 1 173 . 1 . 1 16 16 ARG HD2 H 1 3.186 0.00 . . . . . . . 16 ARG HD . 50803 1 174 . 1 . 1 16 16 ARG HD3 H 1 3.186 0.00 . . . . . . . 16 ARG HD . 50803 1 175 . 1 . 1 16 16 ARG C C 13 176.634 0.05 . . . . . . . 16 ARG C . 50803 1 176 . 1 . 1 16 16 ARG CA C 13 56.609 0.04 . . . . . . . 16 ARG CA . 50803 1 177 . 1 . 1 16 16 ARG CB C 13 30.711 0.05 . . . . . . . 16 ARG CB . 50803 1 178 . 1 . 1 16 16 ARG CG C 13 27.133 0.04 . . . . . . . 16 ARG CG . 50803 1 179 . 1 . 1 16 16 ARG CD C 13 43.346 0.00 . . . . . . . 16 ARG CD . 50803 1 180 . 1 . 1 16 16 ARG N N 15 121.514 0.02 . . . . . . . 16 ARG N . 50803 1 181 . 1 . 1 17 17 SER H H 1 8.235 0.00 . . . . . . . 17 SER H . 50803 1 182 . 1 . 1 17 17 SER HA H 1 4.428 0.00 . . . . . . . 17 SER HA . 50803 1 183 . 1 . 1 17 17 SER HB2 H 1 3.906 0.01 . . . . . . . 17 SER HB2 . 50803 1 184 . 1 . 1 17 17 SER HB3 H 1 3.873 0.00 . . . . . . . 17 SER HB3 . 50803 1 185 . 1 . 1 17 17 SER C C 13 174.743 0.00 . . . . . . . 17 SER C . 50803 1 186 . 1 . 1 17 17 SER CA C 13 58.593 0.10 . . . . . . . 17 SER CA . 50803 1 187 . 1 . 1 17 17 SER CB C 13 63.791 0.02 . . . . . . . 17 SER CB . 50803 1 188 . 1 . 1 17 17 SER N N 15 116.357 0.02 . . . . . . . 17 SER N . 50803 1 189 . 1 . 1 18 18 ARG H H 1 8.333 0.00 . . . . . . . 18 ARG H . 50803 1 190 . 1 . 1 18 18 ARG HA H 1 4.413 0.00 . . . . . . . 18 ARG HA . 50803 1 191 . 1 . 1 18 18 ARG HB2 H 1 1.912 0.00 . . . . . . . 18 ARG HB2 . 50803 1 192 . 1 . 1 18 18 ARG HB3 H 1 1.807 0.00 . . . . . . . 18 ARG HB3 . 50803 1 193 . 1 . 1 18 18 ARG HG2 H 1 1.688 0.00 . . . . . . . 18 ARG HG2 . 50803 1 194 . 1 . 1 18 18 ARG HG3 H 1 1.636 0.00 . . . . . . . 18 ARG HG3 . 50803 1 195 . 1 . 1 18 18 ARG HD2 H 1 3.191 0.00 . . . . . . . 18 ARG HD . 50803 1 196 . 1 . 1 18 18 ARG HD3 H 1 3.191 0.00 . . . . . . . 18 ARG HD . 50803 1 197 . 1 . 1 18 18 ARG C C 13 176.614 0.08 . . . . . . . 18 ARG C . 50803 1 198 . 1 . 1 18 18 ARG CA C 13 56.481 0.07 . . . . . . . 18 ARG CA . 50803 1 199 . 1 . 1 18 18 ARG CB C 13 30.811 0.03 . . . . . . . 18 ARG CB . 50803 1 200 . 1 . 1 18 18 ARG CG C 13 27.143 0.05 . . . . . . . 18 ARG CG . 50803 1 201 . 1 . 1 18 18 ARG CD C 13 43.374 0.02 . . . . . . . 18 ARG CD . 50803 1 202 . 1 . 1 18 18 ARG N N 15 122.782 0.05 . . . . . . . 18 ARG N . 50803 1 203 . 1 . 1 19 19 THR H H 1 8.112 0.00 . . . . . . . 19 THR H . 50803 1 204 . 1 . 1 19 19 THR HA H 1 4.327 0.00 . . . . . . . 19 THR HA . 50803 1 205 . 1 . 1 19 19 THR HB H 1 4.233 0.00 . . . . . . . 19 THR HB . 50803 1 206 . 1 . 1 19 19 THR HG21 H 1 1.195 0.00 . . . . . . . 19 THR HG2 . 50803 1 207 . 1 . 1 19 19 THR HG22 H 1 1.195 0.00 . . . . . . . 19 THR HG2 . 50803 1 208 . 1 . 1 19 19 THR HG23 H 1 1.195 0.00 . . . . . . . 19 THR HG2 . 50803 1 209 . 1 . 1 19 19 THR C C 13 174.481 0.00 . . . . . . . 19 THR C . 50803 1 210 . 1 . 1 19 19 THR CA C 13 61.831 0.04 . . . . . . . 19 THR CA . 50803 1 211 . 1 . 1 19 19 THR CB C 13 69.862 0.05 . . . . . . . 19 THR CB . 50803 1 212 . 1 . 1 19 19 THR CG2 C 13 21.653 0.03 . . . . . . . 19 THR CG2 . 50803 1 213 . 1 . 1 19 19 THR N N 15 114.483 0.03 . . . . . . . 19 THR N . 50803 1 214 . 1 . 1 20 20 ALA H H 1 8.322 0.00 . . . . . . . 20 ALA H . 50803 1 215 . 1 . 1 20 20 ALA HA H 1 4.357 0.00 . . . . . . . 20 ALA HA . 50803 1 216 . 1 . 1 20 20 ALA HB1 H 1 1.403 0.00 . . . . . . . 20 ALA HB . 50803 1 217 . 1 . 1 20 20 ALA HB2 H 1 1.403 0.00 . . . . . . . 20 ALA HB . 50803 1 218 . 1 . 1 20 20 ALA HB3 H 1 1.403 0.00 . . . . . . . 20 ALA HB . 50803 1 219 . 1 . 1 20 20 ALA C C 13 177.840 0.00 . . . . . . . 20 ALA C . 50803 1 220 . 1 . 1 20 20 ALA CA C 13 52.725 0.06 . . . . . . . 20 ALA CA . 50803 1 221 . 1 . 1 20 20 ALA CB C 13 19.224 0.04 . . . . . . . 20 ALA CB . 50803 1 222 . 1 . 1 20 20 ALA N N 15 126.477 0.03 . . . . . . . 20 ALA N . 50803 1 223 . 1 . 1 21 21 SER H H 1 8.300 0.00 . . . . . . . 21 SER H . 50803 1 224 . 1 . 1 21 21 SER HA H 1 4.431 0.00 . . . . . . . 21 SER HA . 50803 1 225 . 1 . 1 21 21 SER HB2 H 1 3.901 0.00 . . . . . . . 21 SER HB2 . 50803 1 226 . 1 . 1 21 21 SER HB3 H 1 3.866 0.01 . . . . . . . 21 SER HB3 . 50803 1 227 . 1 . 1 21 21 SER C C 13 175.174 0.01 . . . . . . . 21 SER C . 50803 1 228 . 1 . 1 21 21 SER CA C 13 58.545 0.06 . . . . . . . 21 SER CA . 50803 1 229 . 1 . 1 21 21 SER CB C 13 63.840 0.05 . . . . . . . 21 SER CB . 50803 1 230 . 1 . 1 21 21 SER N N 15 115.055 0.02 . . . . . . . 21 SER N . 50803 1 231 . 1 . 1 22 22 GLY H H 1 8.383 0.00 . . . . . . . 22 GLY H . 50803 1 232 . 1 . 1 22 22 GLY HA2 H 1 4.020 0.00 . . . . . . . 22 GLY HA2 . 50803 1 233 . 1 . 1 22 22 GLY HA3 H 1 3.991 0.00 . . . . . . . 22 GLY HA3 . 50803 1 234 . 1 . 1 22 22 GLY C C 13 174.226 0.01 . . . . . . . 22 GLY C . 50803 1 235 . 1 . 1 22 22 GLY CA C 13 45.445 0.02 . . . . . . . 22 GLY CA . 50803 1 236 . 1 . 1 22 22 GLY N N 15 110.908 0.03 . . . . . . . 22 GLY N . 50803 1 237 . 1 . 1 23 23 SER H H 1 8.194 0.00 . . . . . . . 23 SER H . 50803 1 238 . 1 . 1 23 23 SER HA H 1 4.498 0.05 . . . . . . . 23 SER HA . 50803 1 239 . 1 . 1 23 23 SER HB2 H 1 3.883 0.00 . . . . . . . 23 SER HB2 . 50803 1 240 . 1 . 1 23 23 SER HB3 H 1 3.846 0.00 . . . . . . . 23 SER HB3 . 50803 1 241 . 1 . 1 23 23 SER C C 13 174.629 0.00 . . . . . . . 23 SER C . 50803 1 242 . 1 . 1 23 23 SER CA C 13 58.585 0.93 . . . . . . . 23 SER CA . 50803 1 243 . 1 . 1 23 23 SER CB C 13 63.983 0.03 . . . . . . . 23 SER CB . 50803 1 244 . 1 . 1 23 23 SER N N 15 115.485 0.04 . . . . . . . 23 SER N . 50803 1 245 . 1 . 1 24 24 SER H H 1 8.406 0.01 . . . . . . . 24 SER H . 50803 1 246 . 1 . 1 24 24 SER HA H 1 4.519 0.00 . . . . . . . 24 SER HA . 50803 1 247 . 1 . 1 24 24 SER HB2 H 1 3.890 0.00 . . . . . . . 24 SER HB2 . 50803 1 248 . 1 . 1 24 24 SER HB3 H 1 3.859 0.01 . . . . . . . 24 SER HB3 . 50803 1 249 . 1 . 1 24 24 SER C C 13 174.584 0.01 . . . . . . . 24 SER C . 50803 1 250 . 1 . 1 24 24 SER CA C 13 58.478 0.04 . . . . . . . 24 SER CA . 50803 1 251 . 1 . 1 24 24 SER CB C 13 63.869 0.06 . . . . . . . 24 SER CB . 50803 1 252 . 1 . 1 24 24 SER N N 15 117.945 0.03 . . . . . . . 24 SER N . 50803 1 253 . 1 . 1 25 25 VAL H H 1 8.179 0.01 . . . . . . . 25 VAL H . 50803 1 254 . 1 . 1 25 25 VAL HA H 1 4.210 0.00 . . . . . . . 25 VAL HA . 50803 1 255 . 1 . 1 25 25 VAL HB H 1 2.107 0.00 . . . . . . . 25 VAL HB . 50803 1 256 . 1 . 1 25 25 VAL HG11 H 1 0.928 0.00 . . . . . . . 25 VAL HG . 50803 1 257 . 1 . 1 25 25 VAL HG12 H 1 0.928 0.00 . . . . . . . 25 VAL HG . 50803 1 258 . 1 . 1 25 25 VAL HG13 H 1 0.928 0.00 . . . . . . . 25 VAL HG . 50803 1 259 . 1 . 1 25 25 VAL HG21 H 1 0.928 0.00 . . . . . . . 25 VAL HG . 50803 1 260 . 1 . 1 25 25 VAL HG22 H 1 0.928 0.00 . . . . . . . 25 VAL HG . 50803 1 261 . 1 . 1 25 25 VAL HG23 H 1 0.928 0.00 . . . . . . . 25 VAL HG . 50803 1 262 . 1 . 1 25 25 VAL C C 13 176.440 0.00 . . . . . . . 25 VAL C . 50803 1 263 . 1 . 1 25 25 VAL CA C 13 62.496 0.02 . . . . . . . 25 VAL CA . 50803 1 264 . 1 . 1 25 25 VAL CB C 13 32.700 0.04 . . . . . . . 25 VAL CB . 50803 1 265 . 1 . 1 25 25 VAL CG1 C 13 21.178 0.01 . . . . . . . 25 VAL CG1 . 50803 1 266 . 1 . 1 25 25 VAL CG2 C 13 20.386 0.02 . . . . . . . 25 VAL CG2 . 50803 1 267 . 1 . 1 25 25 VAL N N 15 121.498 0.02 . . . . . . . 25 VAL N . 50803 1 268 . 1 . 1 26 26 THR H H 1 8.221 0.00 . . . . . . . 26 THR H . 50803 1 269 . 1 . 1 26 26 THR HA H 1 4.388 0.00 . . . . . . . 26 THR HA . 50803 1 270 . 1 . 1 26 26 THR HB H 1 4.214 0.01 . . . . . . . 26 THR HB . 50803 1 271 . 1 . 1 26 26 THR HG21 H 1 1.195 0.00 . . . . . . . 26 THR HG2 . 50803 1 272 . 1 . 1 26 26 THR HG22 H 1 1.195 0.00 . . . . . . . 26 THR HG2 . 50803 1 273 . 1 . 1 26 26 THR HG23 H 1 1.195 0.00 . . . . . . . 26 THR HG2 . 50803 1 274 . 1 . 1 26 26 THR C C 13 174.576 0.01 . . . . . . . 26 THR C . 50803 1 275 . 1 . 1 26 26 THR CA C 13 61.853 0.03 . . . . . . . 26 THR CA . 50803 1 276 . 1 . 1 26 26 THR CB C 13 69.864 0.01 . . . . . . . 26 THR CB . 50803 1 277 . 1 . 1 26 26 THR CG2 C 13 21.611 0.03 . . . . . . . 26 THR CG2 . 50803 1 278 . 1 . 1 26 26 THR N N 15 117.395 0.03 . . . . . . . 26 THR N . 50803 1 279 . 1 . 1 27 27 SER H H 1 8.282 0.00 . . . . . . . 27 SER H . 50803 1 280 . 1 . 1 27 27 SER HA H 1 4.463 0.00 . . . . . . . 27 SER HA . 50803 1 281 . 1 . 1 27 27 SER HB2 H 1 3.898 0.00 . . . . . . . 27 SER HB2 . 50803 1 282 . 1 . 1 27 27 SER HB3 H 1 3.845 0.00 . . . . . . . 27 SER HB3 . 50803 1 283 . 1 . 1 27 27 SER C C 13 174.715 0.01 . . . . . . . 27 SER C . 50803 1 284 . 1 . 1 27 27 SER CA C 13 58.263 0.04 . . . . . . . 27 SER CA . 50803 1 285 . 1 . 1 27 27 SER CB C 13 63.839 0.06 . . . . . . . 27 SER CB . 50803 1 286 . 1 . 1 27 27 SER N N 15 118.176 0.04 . . . . . . . 27 SER N . 50803 1 287 . 1 . 1 28 28 LEU H H 1 8.369 0.00 . . . . . . . 28 LEU H . 50803 1 288 . 1 . 1 28 28 LEU HA H 1 4.349 0.00 . . . . . . . 28 LEU HA . 50803 1 289 . 1 . 1 28 28 LEU HB2 H 1 1.637 0.00 . . . . . . . 28 LEU HB2 . 50803 1 290 . 1 . 1 28 28 LEU HB3 H 1 1.585 0.00 . . . . . . . 28 LEU HB3 . 50803 1 291 . 1 . 1 28 28 LEU HG H 1 1.641 0.01 . . . . . . . 28 LEU HG . 50803 1 292 . 1 . 1 28 28 LEU HD11 H 1 0.878 0.00 . . . . . . . 28 LEU HD1 . 50803 1 293 . 1 . 1 28 28 LEU HD12 H 1 0.878 0.00 . . . . . . . 28 LEU HD1 . 50803 1 294 . 1 . 1 28 28 LEU HD13 H 1 0.878 0.00 . . . . . . . 28 LEU HD1 . 50803 1 295 . 1 . 1 28 28 LEU HD21 H 1 0.822 0.00 . . . . . . . 28 LEU HD2 . 50803 1 296 . 1 . 1 28 28 LEU HD22 H 1 0.822 0.00 . . . . . . . 28 LEU HD2 . 50803 1 297 . 1 . 1 28 28 LEU HD23 H 1 0.822 0.00 . . . . . . . 28 LEU HD2 . 50803 1 298 . 1 . 1 28 28 LEU C C 13 177.361 0.00 . . . . . . . 28 LEU C . 50803 1 299 . 1 . 1 28 28 LEU CA C 13 55.481 0.02 . . . . . . . 28 LEU CA . 50803 1 300 . 1 . 1 28 28 LEU CB C 13 42.159 0.01 . . . . . . . 28 LEU CB . 50803 1 301 . 1 . 1 28 28 LEU CG C 13 26.989 0.08 . . . . . . . 28 LEU CG . 50803 1 302 . 1 . 1 28 28 LEU CD1 C 13 24.947 0.03 . . . . . . . 28 LEU CD1 . 50803 1 303 . 1 . 1 28 28 LEU CD2 C 13 23.362 0.02 . . . . . . . 28 LEU CD2 . 50803 1 304 . 1 . 1 28 28 LEU N N 15 124.294 0.02 . . . . . . . 28 LEU N . 50803 1 305 . 1 . 1 29 29 ASP H H 1 8.220 0.00 . . . . . . . 29 ASP H . 50803 1 306 . 1 . 1 29 29 ASP HA H 1 4.571 0.00 . . . . . . . 29 ASP HA . 50803 1 307 . 1 . 1 29 29 ASP HB2 H 1 2.684 0.00 . . . . . . . 29 ASP HB . 50803 1 308 . 1 . 1 29 29 ASP HB3 H 1 2.684 0.00 . . . . . . . 29 ASP HB . 50803 1 309 . 1 . 1 29 29 ASP C C 13 177.018 0.00 . . . . . . . 29 ASP C . 50803 1 310 . 1 . 1 29 29 ASP CA C 13 54.516 0.02 . . . . . . . 29 ASP CA . 50803 1 311 . 1 . 1 29 29 ASP CB C 13 41.159 0.02 . . . . . . . 29 ASP CB . 50803 1 312 . 1 . 1 29 29 ASP N N 15 120.360 0.03 . . . . . . . 29 ASP N . 50803 1 313 . 1 . 1 30 30 GLY H H 1 8.354 0.00 . . . . . . . 30 GLY H . 50803 1 314 . 1 . 1 30 30 GLY HA2 H 1 3.982 0.00 . . . . . . . 30 GLY HA2 . 50803 1 315 . 1 . 1 30 30 GLY HA3 H 1 3.980 0.00 . . . . . . . 30 GLY HA3 . 50803 1 316 . 1 . 1 30 30 GLY C C 13 174.938 0.00 . . . . . . . 30 GLY C . 50803 1 317 . 1 . 1 30 30 GLY CA C 13 45.758 0.02 . . . . . . . 30 GLY CA . 50803 1 318 . 1 . 1 30 30 GLY N N 15 109.556 0.02 . . . . . . . 30 GLY N . 50803 1 319 . 1 . 1 31 31 THR H H 1 8.136 0.00 . . . . . . . 31 THR H . 50803 1 320 . 1 . 1 31 31 THR HA H 1 4.278 0.00 . . . . . . . 31 THR HA . 50803 1 321 . 1 . 1 31 31 THR HB H 1 4.235 0.00 . . . . . . . 31 THR HB . 50803 1 322 . 1 . 1 31 31 THR HG21 H 1 1.195 0.00 . . . . . . . 31 THR HG2 . 50803 1 323 . 1 . 1 31 31 THR HG22 H 1 1.195 0.00 . . . . . . . 31 THR HG2 . 50803 1 324 . 1 . 1 31 31 THR HG23 H 1 1.195 0.00 . . . . . . . 31 THR HG2 . 50803 1 325 . 1 . 1 31 31 THR C C 13 175.086 0.00 . . . . . . . 31 THR C . 50803 1 326 . 1 . 1 31 31 THR CA C 13 62.689 0.02 . . . . . . . 31 THR CA . 50803 1 327 . 1 . 1 31 31 THR CB C 13 69.781 0.03 . . . . . . . 31 THR CB . 50803 1 328 . 1 . 1 31 31 THR CG2 C 13 21.648 0.03 . . . . . . . 31 THR CG2 . 50803 1 329 . 1 . 1 31 31 THR N N 15 113.645 0.02 . . . . . . . 31 THR N . 50803 1 330 . 1 . 1 32 32 ARG H H 1 8.252 0.00 . . . . . . . 32 ARG H . 50803 1 331 . 1 . 1 32 32 ARG HA H 1 4.375 0.00 . . . . . . . 32 ARG HA . 50803 1 332 . 1 . 1 32 32 ARG HB2 H 1 1.878 0.01 . . . . . . . 32 ARG HB2 . 50803 1 333 . 1 . 1 32 32 ARG HB3 H 1 1.787 0.00 . . . . . . . 32 ARG HB3 . 50803 1 334 . 1 . 1 32 32 ARG HG2 H 1 1.647 0.00 . . . . . . . 32 ARG HG2 . 50803 1 335 . 1 . 1 32 32 ARG HG3 H 1 1.616 0.00 . . . . . . . 32 ARG HG3 . 50803 1 336 . 1 . 1 32 32 ARG HD2 H 1 3.185 0.00 . . . . . . . 32 ARG HD . 50803 1 337 . 1 . 1 32 32 ARG HD3 H 1 3.185 0.00 . . . . . . . 32 ARG HD . 50803 1 338 . 1 . 1 32 32 ARG C C 13 176.457 0.00 . . . . . . . 32 ARG C . 50803 1 339 . 1 . 1 32 32 ARG CA C 13 56.251 0.05 . . . . . . . 32 ARG CA . 50803 1 340 . 1 . 1 32 32 ARG CB C 13 30.697 0.05 . . . . . . . 32 ARG CB . 50803 1 341 . 1 . 1 32 32 ARG CG C 13 27.086 0.05 . . . . . . . 32 ARG CG . 50803 1 342 . 1 . 1 32 32 ARG CD C 13 43.348 0.00 . . . . . . . 32 ARG CD . 50803 1 343 . 1 . 1 32 32 ARG N N 15 122.676 0.03 . . . . . . . 32 ARG N . 50803 1 344 . 1 . 1 33 33 SER H H 1 8.271 0.01 . . . . . . . 33 SER H . 50803 1 345 . 1 . 1 33 33 SER HA H 1 4.409 0.00 . . . . . . . 33 SER HA . 50803 1 346 . 1 . 1 33 33 SER HB2 H 1 3.874 0.00 . . . . . . . 33 SER HB2 . 50803 1 347 . 1 . 1 33 33 SER HB3 H 1 3.835 0.00 . . . . . . . 33 SER HB3 . 50803 1 348 . 1 . 1 33 33 SER C C 13 174.699 0.00 . . . . . . . 33 SER C . 50803 1 349 . 1 . 1 33 33 SER CA C 13 58.486 0.06 . . . . . . . 33 SER CA . 50803 1 350 . 1 . 1 33 33 SER CB C 13 63.777 0.01 . . . . . . . 33 SER CB . 50803 1 351 . 1 . 1 33 33 SER N N 15 116.546 0.06 . . . . . . . 33 SER N . 50803 1 352 . 1 . 1 34 34 ARG H H 1 8.367 0.00 . . . . . . . 34 ARG H . 50803 1 353 . 1 . 1 34 34 ARG HA H 1 4.376 0.00 . . . . . . . 34 ARG HA . 50803 1 354 . 1 . 1 34 34 ARG HB2 H 1 1.873 0.00 . . . . . . . 34 ARG HB2 . 50803 1 355 . 1 . 1 34 34 ARG HB3 H 1 1.752 0.00 . . . . . . . 34 ARG HB3 . 50803 1 356 . 1 . 1 34 34 ARG HG2 H 1 1.647 0.00 . . . . . . . 34 ARG HG2 . 50803 1 357 . 1 . 1 34 34 ARG HG3 H 1 1.616 0.00 . . . . . . . 34 ARG HG3 . 50803 1 358 . 1 . 1 34 34 ARG HD2 H 1 3.185 0.00 . . . . . . . 34 ARG HD . 50803 1 359 . 1 . 1 34 34 ARG HD3 H 1 3.185 0.00 . . . . . . . 34 ARG HD . 50803 1 360 . 1 . 1 34 34 ARG C C 13 176.325 0.01 . . . . . . . 34 ARG C . 50803 1 361 . 1 . 1 34 34 ARG CA C 13 56.214 0.02 . . . . . . . 34 ARG CA . 50803 1 362 . 1 . 1 34 34 ARG CB C 13 30.751 0.03 . . . . . . . 34 ARG CB . 50803 1 363 . 1 . 1 34 34 ARG CG C 13 27.069 0.05 . . . . . . . 34 ARG CG . 50803 1 364 . 1 . 1 34 34 ARG CD C 13 43.351 0.00 . . . . . . . 34 ARG CD . 50803 1 365 . 1 . 1 34 34 ARG N N 15 122.906 0.05 . . . . . . . 34 ARG N . 50803 1 366 . 1 . 1 35 35 SER H H 1 8.292 0.00 . . . . . . . 35 SER H . 50803 1 367 . 1 . 1 35 35 SER HA H 1 4.468 0.00 . . . . . . . 35 SER HA . 50803 1 368 . 1 . 1 35 35 SER HB2 H 1 3.865 0.04 . . . . . . . 35 SER HB2 . 50803 1 369 . 1 . 1 35 35 SER HB3 H 1 3.870 0.00 . . . . . . . 35 SER HB3 . 50803 1 370 . 1 . 1 35 35 SER C C 13 174.388 0.00 . . . . . . . 35 SER C . 50803 1 371 . 1 . 1 35 35 SER CA C 13 58.474 0.06 . . . . . . . 35 SER CA . 50803 1 372 . 1 . 1 35 35 SER CB C 13 63.795 0.03 . . . . . . . 35 SER CB . 50803 1 373 . 1 . 1 35 35 SER N N 15 116.442 0.03 . . . . . . . 35 SER N . 50803 1 374 . 1 . 1 36 36 HIS HA H 1 4.729 0.00 . . . . . . . 36 HIS HA . 50803 1 375 . 1 . 1 36 36 HIS HB2 H 1 3.213 0.01 . . . . . . . 36 HIS HB2 . 50803 1 376 . 1 . 1 36 36 HIS HB3 H 1 3.126 0.01 . . . . . . . 36 HIS HB3 . 50803 1 377 . 1 . 1 36 36 HIS HD2 H 1 7.144 0.01 . . . . . . . 36 HIS HD2 . 50803 1 378 . 1 . 1 36 36 HIS HE1 H 1 8.196 0.02 . . . . . . . 36 HIS HE1 . 50803 1 379 . 1 . 1 36 36 HIS C C 13 175.269 0.00 . . . . . . . 36 HIS C . 50803 1 380 . 1 . 1 36 36 HIS CA C 13 56.114 0.02 . . . . . . . 36 HIS CA . 50803 1 381 . 1 . 1 36 36 HIS CB C 13 30.052 0.02 . . . . . . . 36 HIS CB . 50803 1 382 . 1 . 1 36 36 HIS CD2 C 13 120.026 0.02 . . . . . . . 36 HIS CD2 . 50803 1 383 . 1 . 1 36 36 HIS CE1 C 13 137.462 0.10 . . . . . . . 36 HIS CE1 . 50803 1 384 . 1 . 1 36 36 HIS NE2 N 15 176.896 0.01 . . . . . . . 36 HIS NE2 . 50803 1 385 . 1 . 1 37 37 THR H H 1 8.118 0.01 . . . . . . . 37 THR H . 50803 1 386 . 1 . 1 37 37 THR HA H 1 4.368 0.00 . . . . . . . 37 THR HA . 50803 1 387 . 1 . 1 37 37 THR HB H 1 4.231 0.00 . . . . . . . 37 THR HB . 50803 1 388 . 1 . 1 37 37 THR HG21 H 1 1.156 0.00 . . . . . . . 37 THR HG2 . 50803 1 389 . 1 . 1 37 37 THR HG22 H 1 1.156 0.00 . . . . . . . 37 THR HG2 . 50803 1 390 . 1 . 1 37 37 THR HG23 H 1 1.156 0.00 . . . . . . . 37 THR HG2 . 50803 1 391 . 1 . 1 37 37 THR C C 13 174.591 0.00 . . . . . . . 37 THR C . 50803 1 392 . 1 . 1 37 37 THR CA C 13 61.834 0.02 . . . . . . . 37 THR CA . 50803 1 393 . 1 . 1 37 37 THR CB C 13 69.857 0.04 . . . . . . . 37 THR CB . 50803 1 394 . 1 . 1 37 37 THR CG2 C 13 21.521 0.03 . . . . . . . 37 THR CG2 . 50803 1 395 . 1 . 1 37 37 THR N N 15 115.045 0.04 . . . . . . . 37 THR N . 50803 1 396 . 1 . 1 38 38 SER H H 1 8.423 0.00 . . . . . . . 38 SER H . 50803 1 397 . 1 . 1 38 38 SER HA H 1 4.467 0.00 . . . . . . . 38 SER HA . 50803 1 398 . 1 . 1 38 38 SER HB2 H 1 3.901 0.00 . . . . . . . 38 SER HB2 . 50803 1 399 . 1 . 1 38 38 SER HB3 H 1 3.868 0.00 . . . . . . . 38 SER HB3 . 50803 1 400 . 1 . 1 38 38 SER C C 13 174.719 0.00 . . . . . . . 38 SER C . 50803 1 401 . 1 . 1 38 38 SER CA C 13 58.515 0.05 . . . . . . . 38 SER CA . 50803 1 402 . 1 . 1 38 38 SER CB C 13 63.784 0.01 . . . . . . . 38 SER CB . 50803 1 403 . 1 . 1 38 38 SER N N 15 118.032 0.03 . . . . . . . 38 SER N . 50803 1 404 . 1 . 1 39 39 GLU H H 1 8.484 0.00 . . . . . . . 39 GLU H . 50803 1 405 . 1 . 1 39 39 GLU HA H 1 4.285 0.00 . . . . . . . 39 GLU HA . 50803 1 406 . 1 . 1 39 39 GLU HB2 H 1 2.071 0.00 . . . . . . . 39 GLU HB2 . 50803 1 407 . 1 . 1 39 39 GLU HB3 H 1 1.955 0.00 . . . . . . . 39 GLU HB3 . 50803 1 408 . 1 . 1 39 39 GLU HG2 H 1 2.277 0.00 . . . . . . . 39 GLU HG . 50803 1 409 . 1 . 1 39 39 GLU HG3 H 1 2.277 0.00 . . . . . . . 39 GLU HG . 50803 1 410 . 1 . 1 39 39 GLU C C 13 177.158 0.00 . . . . . . . 39 GLU C . 50803 1 411 . 1 . 1 39 39 GLU CA C 13 57.007 0.09 . . . . . . . 39 GLU CA . 50803 1 412 . 1 . 1 39 39 GLU CB C 13 30.193 0.02 . . . . . . . 39 GLU CB . 50803 1 413 . 1 . 1 39 39 GLU CG C 13 36.227 0.01 . . . . . . . 39 GLU CG . 50803 1 414 . 1 . 1 39 39 GLU N N 15 122.935 0.03 . . . . . . . 39 GLU N . 50803 1 415 . 1 . 1 40 40 GLY H H 1 8.416 0.00 . . . . . . . 40 GLY H . 50803 1 416 . 1 . 1 40 40 GLY HA2 H 1 3.992 0.00 . . . . . . . 40 GLY HA . 50803 1 417 . 1 . 1 40 40 GLY HA3 H 1 3.992 0.00 . . . . . . . 40 GLY HA . 50803 1 418 . 1 . 1 40 40 GLY C C 13 174.585 0.01 . . . . . . . 40 GLY C . 50803 1 419 . 1 . 1 40 40 GLY CA C 13 45.491 0.02 . . . . . . . 40 GLY CA . 50803 1 420 . 1 . 1 40 40 GLY N N 15 109.476 0.02 . . . . . . . 40 GLY N . 50803 1 421 . 1 . 1 41 41 THR H H 1 8.059 0.00 . . . . . . . 41 THR H . 50803 1 422 . 1 . 1 41 41 THR HA H 1 4.297 0.00 . . . . . . . 41 THR HA . 50803 1 423 . 1 . 1 41 41 THR HB H 1 4.225 0.01 . . . . . . . 41 THR HB . 50803 1 424 . 1 . 1 41 41 THR HG21 H 1 1.194 0.00 . . . . . . . 41 THR HG2 . 50803 1 425 . 1 . 1 41 41 THR HG22 H 1 1.194 0.00 . . . . . . . 41 THR HG2 . 50803 1 426 . 1 . 1 41 41 THR HG23 H 1 1.194 0.00 . . . . . . . 41 THR HG2 . 50803 1 427 . 1 . 1 41 41 THR C C 13 174.905 0.00 . . . . . . . 41 THR C . 50803 1 428 . 1 . 1 41 41 THR CA C 13 62.260 0.02 . . . . . . . 41 THR CA . 50803 1 429 . 1 . 1 41 41 THR CB C 13 69.732 0.04 . . . . . . . 41 THR CB . 50803 1 430 . 1 . 1 41 41 THR CG2 C 13 21.661 0.04 . . . . . . . 41 THR CG2 . 50803 1 431 . 1 . 1 41 41 THR N N 15 113.853 0.02 . . . . . . . 41 THR N . 50803 1 432 . 1 . 1 42 42 ARG H H 1 8.343 0.00 . . . . . . . 42 ARG H . 50803 1 433 . 1 . 1 42 42 ARG HA H 1 4.368 0.01 . . . . . . . 42 ARG HA . 50803 1 434 . 1 . 1 42 42 ARG HB2 H 1 1.875 0.00 . . . . . . . 42 ARG HB2 . 50803 1 435 . 1 . 1 42 42 ARG HB3 H 1 1.783 0.00 . . . . . . . 42 ARG HB3 . 50803 1 436 . 1 . 1 42 42 ARG HG2 H 1 1.647 0.00 . . . . . . . 42 ARG HG2 . 50803 1 437 . 1 . 1 42 42 ARG HG3 H 1 1.611 0.00 . . . . . . . 42 ARG HG3 . 50803 1 438 . 1 . 1 42 42 ARG HD2 H 1 3.185 0.00 . . . . . . . 42 ARG HD . 50803 1 439 . 1 . 1 42 42 ARG HD3 H 1 3.185 0.00 . . . . . . . 42 ARG HD . 50803 1 440 . 1 . 1 42 42 ARG C C 13 176.449 0.01 . . . . . . . 42 ARG C . 50803 1 441 . 1 . 1 42 42 ARG CA C 13 56.294 0.05 . . . . . . . 42 ARG CA . 50803 1 442 . 1 . 1 42 42 ARG CB C 13 30.710 0.04 . . . . . . . 42 ARG CB . 50803 1 443 . 1 . 1 42 42 ARG CG C 13 27.082 0.05 . . . . . . . 42 ARG CG . 50803 1 444 . 1 . 1 42 42 ARG CD C 13 43.349 0.00 . . . . . . . 42 ARG CD . 50803 1 445 . 1 . 1 42 42 ARG N N 15 123.313 0.03 . . . . . . . 42 ARG N . 50803 1 446 . 1 . 1 43 43 SER H H 1 8.315 0.00 . . . . . . . 43 SER H . 50803 1 447 . 1 . 1 43 43 SER HA H 1 4.409 0.00 . . . . . . . 43 SER HA . 50803 1 448 . 1 . 1 43 43 SER HB2 H 1 3.867 0.01 . . . . . . . 43 SER HB2 . 50803 1 449 . 1 . 1 43 43 SER HB3 H 1 3.836 0.00 . . . . . . . 43 SER HB3 . 50803 1 450 . 1 . 1 43 43 SER C C 13 174.671 0.00 . . . . . . . 43 SER C . 50803 1 451 . 1 . 1 43 43 SER CA C 13 58.461 0.04 . . . . . . . 43 SER CA . 50803 1 452 . 1 . 1 43 43 SER CB C 13 63.775 0.01 . . . . . . . 43 SER CB . 50803 1 453 . 1 . 1 43 43 SER N N 15 116.916 0.02 . . . . . . . 43 SER N . 50803 1 454 . 1 . 1 44 44 ARG H H 1 8.389 0.00 . . . . . . . 44 ARG H . 50803 1 455 . 1 . 1 44 44 ARG HA H 1 4.376 0.00 . . . . . . . 44 ARG HA . 50803 1 456 . 1 . 1 44 44 ARG HB2 H 1 1.873 0.00 . . . . . . . 44 ARG HB2 . 50803 1 457 . 1 . 1 44 44 ARG HB3 H 1 1.759 0.02 . . . . . . . 44 ARG HB3 . 50803 1 458 . 1 . 1 44 44 ARG HG2 H 1 1.647 0.00 . . . . . . . 44 ARG HG2 . 50803 1 459 . 1 . 1 44 44 ARG HG3 H 1 1.616 0.00 . . . . . . . 44 ARG HG3 . 50803 1 460 . 1 . 1 44 44 ARG HD2 H 1 3.185 0.00 . . . . . . . 44 ARG HD . 50803 1 461 . 1 . 1 44 44 ARG HD3 H 1 3.185 0.00 . . . . . . . 44 ARG HD . 50803 1 462 . 1 . 1 44 44 ARG C C 13 176.325 0.01 . . . . . . . 44 ARG C . 50803 1 463 . 1 . 1 44 44 ARG CA C 13 56.214 0.02 . . . . . . . 44 ARG CA . 50803 1 464 . 1 . 1 44 44 ARG CB C 13 30.708 0.04 . . . . . . . 44 ARG CB . 50803 1 465 . 1 . 1 44 44 ARG CG C 13 27.063 0.05 . . . . . . . 44 ARG CG . 50803 1 466 . 1 . 1 44 44 ARG CD C 13 43.350 0.00 . . . . . . . 44 ARG CD . 50803 1 467 . 1 . 1 44 44 ARG N N 15 122.939 0.04 . . . . . . . 44 ARG N . 50803 1 468 . 1 . 1 45 45 SER H H 1 8.292 0.00 . . . . . . . 45 SER H . 50803 1 469 . 1 . 1 45 45 SER HA H 1 4.484 0.03 . . . . . . . 45 SER HA . 50803 1 470 . 1 . 1 45 45 SER HB2 H 1 3.857 0.02 . . . . . . . 45 SER HB2 . 50803 1 471 . 1 . 1 45 45 SER HB3 H 1 3.871 0.00 . . . . . . . 45 SER HB3 . 50803 1 472 . 1 . 1 45 45 SER C C 13 174.388 0.00 . . . . . . . 45 SER C . 50803 1 473 . 1 . 1 45 45 SER CA C 13 58.468 0.04 . . . . . . . 45 SER CA . 50803 1 474 . 1 . 1 45 45 SER CB C 13 63.763 0.00 . . . . . . . 45 SER CB . 50803 1 475 . 1 . 1 45 45 SER N N 15 116.449 0.02 . . . . . . . 45 SER N . 50803 1 476 . 1 . 1 46 46 HIS HA H 1 4.729 0.00 . . . . . . . 46 HIS HA . 50803 1 477 . 1 . 1 46 46 HIS HB2 H 1 3.213 0.01 . . . . . . . 46 HIS HB2 . 50803 1 478 . 1 . 1 46 46 HIS HB3 H 1 3.126 0.01 . . . . . . . 46 HIS HB3 . 50803 1 479 . 1 . 1 46 46 HIS HD2 H 1 7.143 0.01 . . . . . . . 46 HIS HD2 . 50803 1 480 . 1 . 1 46 46 HIS HE1 H 1 8.176 0.02 . . . . . . . 46 HIS HE1 . 50803 1 481 . 1 . 1 46 46 HIS C C 13 175.269 0.00 . . . . . . . 46 HIS C . 50803 1 482 . 1 . 1 46 46 HIS CA C 13 56.114 0.02 . . . . . . . 46 HIS CA . 50803 1 483 . 1 . 1 46 46 HIS CB C 13 30.047 0.02 . . . . . . . 46 HIS CB . 50803 1 484 . 1 . 1 46 46 HIS CD2 C 13 120.026 0.02 . . . . . . . 46 HIS CD2 . 50803 1 485 . 1 . 1 46 46 HIS CE1 C 13 137.525 0.10 . . . . . . . 46 HIS CE1 . 50803 1 486 . 1 . 1 46 46 HIS NE2 N 15 176.993 0.01 . . . . . . . 46 HIS NE2 . 50803 1 487 . 1 . 1 47 47 THR H H 1 8.115 0.01 . . . . . . . 47 THR H . 50803 1 488 . 1 . 1 47 47 THR HA H 1 4.367 0.00 . . . . . . . 47 THR HA . 50803 1 489 . 1 . 1 47 47 THR HB H 1 4.230 0.00 . . . . . . . 47 THR HB . 50803 1 490 . 1 . 1 47 47 THR HG21 H 1 1.166 0.02 . . . . . . . 47 THR HG2 . 50803 1 491 . 1 . 1 47 47 THR HG22 H 1 1.166 0.02 . . . . . . . 47 THR HG2 . 50803 1 492 . 1 . 1 47 47 THR HG23 H 1 1.166 0.02 . . . . . . . 47 THR HG2 . 50803 1 493 . 1 . 1 47 47 THR C C 13 174.595 0.00 . . . . . . . 47 THR C . 50803 1 494 . 1 . 1 47 47 THR CA C 13 61.836 0.02 . . . . . . . 47 THR CA . 50803 1 495 . 1 . 1 47 47 THR CB C 13 69.853 0.04 . . . . . . . 47 THR CB . 50803 1 496 . 1 . 1 47 47 THR CG2 C 13 21.536 0.05 . . . . . . . 47 THR CG2 . 50803 1 497 . 1 . 1 47 47 THR N N 15 115.058 0.02 . . . . . . . 47 THR N . 50803 1 498 . 1 . 1 48 48 SER H H 1 8.421 0.01 . . . . . . . 48 SER H . 50803 1 499 . 1 . 1 48 48 SER HA H 1 4.467 0.00 . . . . . . . 48 SER HA . 50803 1 500 . 1 . 1 48 48 SER HB2 H 1 3.901 0.00 . . . . . . . 48 SER HB2 . 50803 1 501 . 1 . 1 48 48 SER HB3 H 1 3.868 0.00 . . . . . . . 48 SER HB3 . 50803 1 502 . 1 . 1 48 48 SER C C 13 174.718 0.00 . . . . . . . 48 SER C . 50803 1 503 . 1 . 1 48 48 SER CA C 13 58.497 0.09 . . . . . . . 48 SER CA . 50803 1 504 . 1 . 1 48 48 SER CB C 13 63.781 0.01 . . . . . . . 48 SER CB . 50803 1 505 . 1 . 1 48 48 SER N N 15 118.040 0.05 . . . . . . . 48 SER N . 50803 1 506 . 1 . 1 49 49 GLU H H 1 8.483 0.00 . . . . . . . 49 GLU H . 50803 1 507 . 1 . 1 49 49 GLU HA H 1 4.285 0.00 . . . . . . . 49 GLU HA . 50803 1 508 . 1 . 1 49 49 GLU HB2 H 1 2.070 0.00 . . . . . . . 49 GLU HB2 . 50803 1 509 . 1 . 1 49 49 GLU HB3 H 1 1.955 0.00 . . . . . . . 49 GLU HB3 . 50803 1 510 . 1 . 1 49 49 GLU HG2 H 1 2.277 0.00 . . . . . . . 49 GLU HG . 50803 1 511 . 1 . 1 49 49 GLU HG3 H 1 2.277 0.00 . . . . . . . 49 GLU HG . 50803 1 512 . 1 . 1 49 49 GLU C C 13 177.158 0.00 . . . . . . . 49 GLU C . 50803 1 513 . 1 . 1 49 49 GLU CA C 13 57.033 0.03 . . . . . . . 49 GLU CA . 50803 1 514 . 1 . 1 49 49 GLU CB C 13 30.194 0.02 . . . . . . . 49 GLU CB . 50803 1 515 . 1 . 1 49 49 GLU CG C 13 36.227 0.01 . . . . . . . 49 GLU CG . 50803 1 516 . 1 . 1 49 49 GLU N N 15 122.928 0.01 . . . . . . . 49 GLU N . 50803 1 517 . 1 . 1 50 50 GLY H H 1 8.416 0.00 . . . . . . . 50 GLY H . 50803 1 518 . 1 . 1 50 50 GLY HA2 H 1 3.992 0.00 . . . . . . . 50 GLY HA . 50803 1 519 . 1 . 1 50 50 GLY HA3 H 1 3.992 0.00 . . . . . . . 50 GLY HA . 50803 1 520 . 1 . 1 50 50 GLY C C 13 174.585 0.01 . . . . . . . 50 GLY C . 50803 1 521 . 1 . 1 50 50 GLY CA C 13 45.492 0.02 . . . . . . . 50 GLY CA . 50803 1 522 . 1 . 1 50 50 GLY N N 15 109.469 0.04 . . . . . . . 50 GLY N . 50803 1 523 . 1 . 1 51 51 THR H H 1 8.059 0.00 . . . . . . . 51 THR H . 50803 1 524 . 1 . 1 51 51 THR HA H 1 4.297 0.00 . . . . . . . 51 THR HA . 50803 1 525 . 1 . 1 51 51 THR HB H 1 4.226 0.01 . . . . . . . 51 THR HB . 50803 1 526 . 1 . 1 51 51 THR HG21 H 1 1.194 0.00 . . . . . . . 51 THR HG2 . 50803 1 527 . 1 . 1 51 51 THR HG22 H 1 1.194 0.00 . . . . . . . 51 THR HG2 . 50803 1 528 . 1 . 1 51 51 THR HG23 H 1 1.194 0.00 . . . . . . . 51 THR HG2 . 50803 1 529 . 1 . 1 51 51 THR C C 13 174.905 0.00 . . . . . . . 51 THR C . 50803 1 530 . 1 . 1 51 51 THR CA C 13 62.260 0.02 . . . . . . . 51 THR CA . 50803 1 531 . 1 . 1 51 51 THR CB C 13 69.745 0.04 . . . . . . . 51 THR CB . 50803 1 532 . 1 . 1 51 51 THR CG2 C 13 21.661 0.04 . . . . . . . 51 THR CG2 . 50803 1 533 . 1 . 1 51 51 THR N N 15 113.868 0.06 . . . . . . . 51 THR N . 50803 1 534 . 1 . 1 52 52 ARG H H 1 8.343 0.00 . . . . . . . 52 ARG H . 50803 1 535 . 1 . 1 52 52 ARG HA H 1 4.371 0.01 . . . . . . . 52 ARG HA . 50803 1 536 . 1 . 1 52 52 ARG HB2 H 1 1.875 0.00 . . . . . . . 52 ARG HB2 . 50803 1 537 . 1 . 1 52 52 ARG HB3 H 1 1.765 0.02 . . . . . . . 52 ARG HB3 . 50803 1 538 . 1 . 1 52 52 ARG HG2 H 1 1.647 0.00 . . . . . . . 52 ARG HG2 . 50803 1 539 . 1 . 1 52 52 ARG HG3 H 1 1.616 0.00 . . . . . . . 52 ARG HG3 . 50803 1 540 . 1 . 1 52 52 ARG HD2 H 1 3.185 0.00 . . . . . . . 52 ARG HD . 50803 1 541 . 1 . 1 52 52 ARG HD3 H 1 3.185 0.00 . . . . . . . 52 ARG HD . 50803 1 542 . 1 . 1 52 52 ARG C C 13 176.360 0.05 . . . . . . . 52 ARG C . 50803 1 543 . 1 . 1 52 52 ARG CA C 13 56.241 0.06 . . . . . . . 52 ARG CA . 50803 1 544 . 1 . 1 52 52 ARG CB C 13 30.700 0.04 . . . . . . . 52 ARG CB . 50803 1 545 . 1 . 1 52 52 ARG CG C 13 27.088 0.02 . . . . . . . 52 ARG CG . 50803 1 546 . 1 . 1 52 52 ARG CD C 13 43.361 0.01 . . . . . . . 52 ARG CD . 50803 1 547 . 1 . 1 52 52 ARG N N 15 123.313 0.03 . . . . . . . 52 ARG N . 50803 1 548 . 1 . 1 53 53 SER H H 1 8.278 0.01 . . . . . . . 53 SER H . 50803 1 549 . 1 . 1 53 53 SER HA H 1 4.409 0.00 . . . . . . . 53 SER HA . 50803 1 550 . 1 . 1 53 53 SER HB2 H 1 3.860 0.02 . . . . . . . 53 SER HB2 . 50803 1 551 . 1 . 1 53 53 SER HB3 H 1 3.830 0.01 . . . . . . . 53 SER HB3 . 50803 1 552 . 1 . 1 53 53 SER C C 13 174.680 0.01 . . . . . . . 53 SER C . 50803 1 553 . 1 . 1 53 53 SER CA C 13 58.450 0.04 . . . . . . . 53 SER CA . 50803 1 554 . 1 . 1 53 53 SER CB C 13 63.780 0.02 . . . . . . . 53 SER CB . 50803 1 555 . 1 . 1 53 53 SER N N 15 116.433 0.05 . . . . . . . 53 SER N . 50803 1 556 . 1 . 1 54 54 ARG H H 1 8.388 0.00 . . . . . . . 54 ARG H . 50803 1 557 . 1 . 1 54 54 ARG HA H 1 4.376 0.00 . . . . . . . 54 ARG HA . 50803 1 558 . 1 . 1 54 54 ARG HB2 H 1 1.874 0.00 . . . . . . . 54 ARG HB2 . 50803 1 559 . 1 . 1 54 54 ARG HB3 H 1 1.749 0.00 . . . . . . . 54 ARG HB3 . 50803 1 560 . 1 . 1 54 54 ARG HG2 H 1 1.645 0.00 . . . . . . . 54 ARG HG2 . 50803 1 561 . 1 . 1 54 54 ARG HG3 H 1 1.614 0.00 . . . . . . . 54 ARG HG3 . 50803 1 562 . 1 . 1 54 54 ARG HD2 H 1 3.185 0.00 . . . . . . . 54 ARG HD . 50803 1 563 . 1 . 1 54 54 ARG HD3 H 1 3.185 0.00 . . . . . . . 54 ARG HD . 50803 1 564 . 1 . 1 54 54 ARG C C 13 176.326 0.01 . . . . . . . 54 ARG C . 50803 1 565 . 1 . 1 54 54 ARG CA C 13 56.211 0.02 . . . . . . . 54 ARG CA . 50803 1 566 . 1 . 1 54 54 ARG CB C 13 30.727 0.02 . . . . . . . 54 ARG CB . 50803 1 567 . 1 . 1 54 54 ARG CG C 13 27.063 0.05 . . . . . . . 54 ARG CG . 50803 1 568 . 1 . 1 54 54 ARG CD C 13 43.350 0.00 . . . . . . . 54 ARG CD . 50803 1 569 . 1 . 1 54 54 ARG N N 15 122.945 0.04 . . . . . . . 54 ARG N . 50803 1 570 . 1 . 1 55 55 SER H H 1 8.292 0.00 . . . . . . . 55 SER H . 50803 1 571 . 1 . 1 55 55 SER HA H 1 4.522 0.00 . . . . . . . 55 SER HA . 50803 1 572 . 1 . 1 55 55 SER HB2 H 1 3.850 0.02 . . . . . . . 55 SER HB2 . 50803 1 573 . 1 . 1 55 55 SER HB3 H 1 3.871 0.00 . . . . . . . 55 SER HB3 . 50803 1 574 . 1 . 1 55 55 SER C C 13 174.388 0.00 . . . . . . . 55 SER C . 50803 1 575 . 1 . 1 55 55 SER CA C 13 58.330 0.05 . . . . . . . 55 SER CA . 50803 1 576 . 1 . 1 55 55 SER CB C 13 63.800 0.05 . . . . . . . 55 SER CB . 50803 1 577 . 1 . 1 55 55 SER N N 15 116.449 0.02 . . . . . . . 55 SER N . 50803 1 578 . 1 . 1 56 56 HIS HA H 1 4.729 0.00 . . . . . . . 56 HIS HA . 50803 1 579 . 1 . 1 56 56 HIS HB2 H 1 3.213 0.01 . . . . . . . 56 HIS HB2 . 50803 1 580 . 1 . 1 56 56 HIS HB3 H 1 3.126 0.01 . . . . . . . 56 HIS HB3 . 50803 1 581 . 1 . 1 56 56 HIS HD2 H 1 7.143 0.01 . . . . . . . 56 HIS HD2 . 50803 1 582 . 1 . 1 56 56 HIS HE1 H 1 8.175 0.02 . . . . . . . 56 HIS HE1 . 50803 1 583 . 1 . 1 56 56 HIS C C 13 175.224 0.02 . . . . . . . 56 HIS C . 50803 1 584 . 1 . 1 56 56 HIS CA C 13 56.114 0.02 . . . . . . . 56 HIS CA . 50803 1 585 . 1 . 1 56 56 HIS CB C 13 30.047 0.02 . . . . . . . 56 HIS CB . 50803 1 586 . 1 . 1 56 56 HIS CD2 C 13 120.025 0.02 . . . . . . . 56 HIS CD2 . 50803 1 587 . 1 . 1 56 56 HIS CE1 C 13 137.525 0.10 . . . . . . . 56 HIS CE1 . 50803 1 588 . 1 . 1 56 56 HIS NE2 N 15 177.151 0.01 . . . . . . . 56 HIS NE2 . 50803 1 589 . 1 . 1 57 57 THR H H 1 8.119 0.01 . . . . . . . 57 THR H . 50803 1 590 . 1 . 1 57 57 THR HA H 1 4.370 0.00 . . . . . . . 57 THR HA . 50803 1 591 . 1 . 1 57 57 THR HB H 1 4.237 0.01 . . . . . . . 57 THR HB . 50803 1 592 . 1 . 1 57 57 THR HG21 H 1 1.156 0.00 . . . . . . . 57 THR HG2 . 50803 1 593 . 1 . 1 57 57 THR HG22 H 1 1.156 0.00 . . . . . . . 57 THR HG2 . 50803 1 594 . 1 . 1 57 57 THR HG23 H 1 1.156 0.00 . . . . . . . 57 THR HG2 . 50803 1 595 . 1 . 1 57 57 THR C C 13 174.602 0.01 . . . . . . . 57 THR C . 50803 1 596 . 1 . 1 57 57 THR CA C 13 61.830 0.02 . . . . . . . 57 THR CA . 50803 1 597 . 1 . 1 57 57 THR CB C 13 69.851 0.03 . . . . . . . 57 THR CB . 50803 1 598 . 1 . 1 57 57 THR CG2 C 13 21.517 0.03 . . . . . . . 57 THR CG2 . 50803 1 599 . 1 . 1 57 57 THR N N 15 115.013 0.06 . . . . . . . 57 THR N . 50803 1 600 . 1 . 1 58 58 SER H H 1 8.416 0.01 . . . . . . . 58 SER H . 50803 1 601 . 1 . 1 58 58 SER HA H 1 4.454 0.02 . . . . . . . 58 SER HA . 50803 1 602 . 1 . 1 58 58 SER HB2 H 1 3.894 0.00 . . . . . . . 58 SER HB2 . 50803 1 603 . 1 . 1 58 58 SER HB3 H 1 3.867 0.00 . . . . . . . 58 SER HB3 . 50803 1 604 . 1 . 1 58 58 SER C C 13 174.637 0.00 . . . . . . . 58 SER C . 50803 1 605 . 1 . 1 58 58 SER CA C 13 58.544 0.08 . . . . . . . 58 SER CA . 50803 1 606 . 1 . 1 58 58 SER CB C 13 63.772 0.01 . . . . . . . 58 SER CB . 50803 1 607 . 1 . 1 58 58 SER N N 15 117.913 0.26 . . . . . . . 58 SER N . 50803 1 608 . 1 . 1 59 59 GLU H H 1 8.450 0.00 . . . . . . . 59 GLU H . 50803 1 609 . 1 . 1 59 59 GLU HA H 1 4.286 0.00 . . . . . . . 59 GLU HA . 50803 1 610 . 1 . 1 59 59 GLU HB2 H 1 2.070 0.00 . . . . . . . 59 GLU HB2 . 50803 1 611 . 1 . 1 59 59 GLU HB3 H 1 1.954 0.00 . . . . . . . 59 GLU HB3 . 50803 1 612 . 1 . 1 59 59 GLU HG2 H 1 2.277 0.00 . . . . . . . 59 GLU HG . 50803 1 613 . 1 . 1 59 59 GLU HG3 H 1 2.277 0.00 . . . . . . . 59 GLU HG . 50803 1 614 . 1 . 1 59 59 GLU C C 13 176.964 0.00 . . . . . . . 59 GLU C . 50803 1 615 . 1 . 1 59 59 GLU CA C 13 56.990 0.03 . . . . . . . 59 GLU CA . 50803 1 616 . 1 . 1 59 59 GLU CB C 13 30.186 0.02 . . . . . . . 59 GLU CB . 50803 1 617 . 1 . 1 59 59 GLU CG C 13 36.223 0.01 . . . . . . . 59 GLU CG . 50803 1 618 . 1 . 1 59 59 GLU N N 15 122.840 0.04 . . . . . . . 59 GLU N . 50803 1 619 . 1 . 1 60 60 GLY H H 1 8.375 0.00 . . . . . . . 60 GLY H . 50803 1 620 . 1 . 1 60 60 GLY HA2 H 1 3.914 0.00 . . . . . . . 60 GLY HA2 . 50803 1 621 . 1 . 1 60 60 GLY HA3 H 1 3.911 0.00 . . . . . . . 60 GLY HA3 . 50803 1 622 . 1 . 1 60 60 GLY C C 13 173.785 0.01 . . . . . . . 60 GLY C . 50803 1 623 . 1 . 1 60 60 GLY CA C 13 45.230 0.02 . . . . . . . 60 GLY CA . 50803 1 624 . 1 . 1 60 60 GLY N N 15 109.788 0.02 . . . . . . . 60 GLY N . 50803 1 625 . 1 . 1 61 61 ALA H H 1 8.054 0.00 . . . . . . . 61 ALA H . 50803 1 626 . 1 . 1 61 61 ALA HA H 1 4.253 0.00 . . . . . . . 61 ALA HA . 50803 1 627 . 1 . 1 61 61 ALA HB1 H 1 1.313 0.00 . . . . . . . 61 ALA HB . 50803 1 628 . 1 . 1 61 61 ALA HB2 H 1 1.313 0.00 . . . . . . . 61 ALA HB . 50803 1 629 . 1 . 1 61 61 ALA HB3 H 1 1.313 0.00 . . . . . . . 61 ALA HB . 50803 1 630 . 1 . 1 61 61 ALA C C 13 177.634 0.09 . . . . . . . 61 ALA C . 50803 1 631 . 1 . 1 61 61 ALA CA C 13 52.503 0.03 . . . . . . . 61 ALA CA . 50803 1 632 . 1 . 1 61 61 ALA CB C 13 19.281 0.07 . . . . . . . 61 ALA CB . 50803 1 633 . 1 . 1 61 61 ALA N N 15 123.308 0.02 . . . . . . . 61 ALA N . 50803 1 634 . 1 . 1 62 62 HIS H H 1 8.069 0.00 . . . . . . . 62 HIS H . 50803 1 635 . 1 . 1 62 62 HIS HA H 1 4.615 0.00 . . . . . . . 62 HIS HA . 50803 1 636 . 1 . 1 62 62 HIS HB2 H 1 3.171 0.00 . . . . . . . 62 HIS HB2 . 50803 1 637 . 1 . 1 62 62 HIS HB3 H 1 3.119 0.00 . . . . . . . 62 HIS HB3 . 50803 1 638 . 1 . 1 62 62 HIS HD2 H 1 7.169 0.01 . . . . . . . 62 HIS HD2 . 50803 1 639 . 1 . 1 62 62 HIS HE1 H 1 8.332 0.01 . . . . . . . 62 HIS HE1 . 50803 1 640 . 1 . 1 62 62 HIS C C 13 174.588 0.00 . . . . . . . 62 HIS C . 50803 1 641 . 1 . 1 62 62 HIS CA C 13 55.605 0.03 . . . . . . . 62 HIS CA . 50803 1 642 . 1 . 1 62 62 HIS CB C 13 29.452 0.08 . . . . . . . 62 HIS CB . 50803 1 643 . 1 . 1 62 62 HIS CD2 C 13 120.028 0.02 . . . . . . . 62 HIS CD2 . 50803 1 644 . 1 . 1 62 62 HIS CE1 C 13 137.102 0.09 . . . . . . . 62 HIS CE1 . 50803 1 645 . 1 . 1 62 62 HIS N N 15 107.731 0.04 . . . . . . . 62 HIS N . 50803 1 646 . 1 . 1 62 62 HIS NE2 N 15 175.406 0.00 . . . . . . . 62 HIS NE2 . 50803 1 647 . 1 . 1 63 63 LEU H H 1 8.163 0.01 . . . . . . . 63 LEU H . 50803 1 648 . 1 . 1 63 63 LEU HA H 1 4.324 0.00 . . . . . . . 63 LEU HA . 50803 1 649 . 1 . 1 63 63 LEU HB2 H 1 1.569 0.00 . . . . . . . 63 LEU HB2 . 50803 1 650 . 1 . 1 63 63 LEU HB3 H 1 1.512 0.00 . . . . . . . 63 LEU HB3 . 50803 1 651 . 1 . 1 63 63 LEU HG H 1 1.471 0.00 . . . . . . . 63 LEU HG . 50803 1 652 . 1 . 1 63 63 LEU HD11 H 1 0.885 0.01 . . . . . . . 63 LEU HD1 . 50803 1 653 . 1 . 1 63 63 LEU HD12 H 1 0.885 0.01 . . . . . . . 63 LEU HD1 . 50803 1 654 . 1 . 1 63 63 LEU HD13 H 1 0.885 0.01 . . . . . . . 63 LEU HD1 . 50803 1 655 . 1 . 1 63 63 LEU HD21 H 1 0.833 0.01 . . . . . . . 63 LEU HD2 . 50803 1 656 . 1 . 1 63 63 LEU HD22 H 1 0.833 0.01 . . . . . . . 63 LEU HD2 . 50803 1 657 . 1 . 1 63 63 LEU HD23 H 1 0.833 0.01 . . . . . . . 63 LEU HD2 . 50803 1 658 . 1 . 1 63 63 LEU C C 13 176.670 0.00 . . . . . . . 63 LEU C . 50803 1 659 . 1 . 1 63 63 LEU CA C 13 54.942 0.04 . . . . . . . 63 LEU CA . 50803 1 660 . 1 . 1 63 63 LEU CB C 13 42.542 0.03 . . . . . . . 63 LEU CB . 50803 1 661 . 1 . 1 63 63 LEU CG C 13 26.858 0.02 . . . . . . . 63 LEU CG . 50803 1 662 . 1 . 1 63 63 LEU CD1 C 13 24.913 0.03 . . . . . . . 63 LEU CD1 . 50803 1 663 . 1 . 1 63 63 LEU CD2 C 13 23.399 0.04 . . . . . . . 63 LEU CD2 . 50803 1 664 . 1 . 1 63 63 LEU N N 15 123.594 0.03 . . . . . . . 63 LEU N . 50803 1 665 . 1 . 1 64 64 ASP H H 1 8.408 0.00 . . . . . . . 64 ASP H . 50803 1 666 . 1 . 1 64 64 ASP HA H 1 4.612 0.00 . . . . . . . 64 ASP HA . 50803 1 667 . 1 . 1 64 64 ASP HB2 H 1 2.695 0.01 . . . . . . . 64 ASP HB2 . 50803 1 668 . 1 . 1 64 64 ASP HB3 H 1 2.549 0.00 . . . . . . . 64 ASP HB3 . 50803 1 669 . 1 . 1 64 64 ASP C C 13 175.883 0.00 . . . . . . . 64 ASP C . 50803 1 670 . 1 . 1 64 64 ASP CA C 13 54.243 0.02 . . . . . . . 64 ASP CA . 50803 1 671 . 1 . 1 64 64 ASP CB C 13 41.028 0.01 . . . . . . . 64 ASP CB . 50803 1 672 . 1 . 1 64 64 ASP N N 15 121.670 0.02 . . . . . . . 64 ASP N . 50803 1 673 . 1 . 1 65 65 ILE H H 1 8.023 0.00 . . . . . . . 65 ILE H . 50803 1 674 . 1 . 1 65 65 ILE HA H 1 4.238 0.00 . . . . . . . 65 ILE HA . 50803 1 675 . 1 . 1 65 65 ILE HB H 1 1.870 0.00 . . . . . . . 65 ILE HB . 50803 1 676 . 1 . 1 65 65 ILE HG12 H 1 1.406 0.00 . . . . . . . 65 ILE HG12 . 50803 1 677 . 1 . 1 65 65 ILE HG13 H 1 1.145 0.00 . . . . . . . 65 ILE HG13 . 50803 1 678 . 1 . 1 65 65 ILE HG21 H 1 0.858 0.00 . . . . . . . 65 ILE HG2 . 50803 1 679 . 1 . 1 65 65 ILE HG22 H 1 0.858 0.00 . . . . . . . 65 ILE HG2 . 50803 1 680 . 1 . 1 65 65 ILE HG23 H 1 0.858 0.00 . . . . . . . 65 ILE HG2 . 50803 1 681 . 1 . 1 65 65 ILE HD11 H 1 0.832 0.00 . . . . . . . 65 ILE HD1 . 50803 1 682 . 1 . 1 65 65 ILE HD12 H 1 0.832 0.00 . . . . . . . 65 ILE HD1 . 50803 1 683 . 1 . 1 65 65 ILE HD13 H 1 0.832 0.00 . . . . . . . 65 ILE HD1 . 50803 1 684 . 1 . 1 65 65 ILE C C 13 176.247 0.00 . . . . . . . 65 ILE C . 50803 1 685 . 1 . 1 65 65 ILE CA C 13 60.824 0.03 . . . . . . . 65 ILE CA . 50803 1 686 . 1 . 1 65 65 ILE CB C 13 38.877 0.03 . . . . . . . 65 ILE CB . 50803 1 687 . 1 . 1 65 65 ILE CG1 C 13 27.030 0.05 . . . . . . . 65 ILE CG1 . 50803 1 688 . 1 . 1 65 65 ILE CG2 C 13 17.616 0.01 . . . . . . . 65 ILE CG2 . 50803 1 689 . 1 . 1 65 65 ILE CD1 C 13 13.052 0.02 . . . . . . . 65 ILE CD1 . 50803 1 690 . 1 . 1 65 65 ILE N N 15 120.422 0.02 . . . . . . . 65 ILE N . 50803 1 691 . 1 . 1 66 66 THR H H 1 8.320 0.00 . . . . . . . 66 THR H . 50803 1 692 . 1 . 1 66 66 THR HA H 1 4.573 0.00 . . . . . . . 66 THR HA . 50803 1 693 . 1 . 1 66 66 THR HB H 1 4.147 0.00 . . . . . . . 66 THR HB . 50803 1 694 . 1 . 1 66 66 THR HG21 H 1 1.236 0.00 . . . . . . . 66 THR HG2 . 50803 1 695 . 1 . 1 66 66 THR HG22 H 1 1.236 0.00 . . . . . . . 66 THR HG2 . 50803 1 696 . 1 . 1 66 66 THR HG23 H 1 1.236 0.00 . . . . . . . 66 THR HG2 . 50803 1 697 . 1 . 1 66 66 THR C C 13 172.961 0.00 . . . . . . . 66 THR C . 50803 1 698 . 1 . 1 66 66 THR CA C 13 59.969 0.04 . . . . . . . 66 THR CA . 50803 1 699 . 1 . 1 66 66 THR CB C 13 69.612 0.02 . . . . . . . 66 THR CB . 50803 1 700 . 1 . 1 66 66 THR CG2 C 13 21.465 0.03 . . . . . . . 66 THR CG2 . 50803 1 701 . 1 . 1 66 66 THR N N 15 121.031 0.02 . . . . . . . 66 THR N . 50803 1 702 . 1 . 1 67 67 PRO HA H 1 4.403 0.00 . . . . . . . 67 PRO HA . 50803 1 703 . 1 . 1 67 67 PRO HB2 H 1 2.290 0.00 . . . . . . . 67 PRO HB2 . 50803 1 704 . 1 . 1 67 67 PRO HB3 H 1 1.909 0.02 . . . . . . . 67 PRO HB3 . 50803 1 705 . 1 . 1 67 67 PRO HG2 H 1 2.026 0.00 . . . . . . . 67 PRO HG2 . 50803 1 706 . 1 . 1 67 67 PRO HG3 H 1 1.972 0.00 . . . . . . . 67 PRO HG3 . 50803 1 707 . 1 . 1 67 67 PRO HD2 H 1 3.860 0.00 . . . . . . . 67 PRO HD2 . 50803 1 708 . 1 . 1 67 67 PRO HD3 H 1 3.705 0.00 . . . . . . . 67 PRO HD3 . 50803 1 709 . 1 . 1 67 67 PRO C C 13 176.743 0.01 . . . . . . . 67 PRO C . 50803 1 710 . 1 . 1 67 67 PRO CA C 13 63.357 0.06 . . . . . . . 67 PRO CA . 50803 1 711 . 1 . 1 67 67 PRO CB C 13 32.125 0.03 . . . . . . . 67 PRO CB . 50803 1 712 . 1 . 1 67 67 PRO CG C 13 27.366 0.03 . . . . . . . 67 PRO CG . 50803 1 713 . 1 . 1 67 67 PRO CD C 13 51.097 0.05 . . . . . . . 67 PRO CD . 50803 1 714 . 1 . 1 68 68 ASN H H 1 8.539 0.00 . . . . . . . 68 ASN H . 50803 1 715 . 1 . 1 68 68 ASN HA H 1 4.682 0.00 . . . . . . . 68 ASN HA . 50803 1 716 . 1 . 1 68 68 ASN HB2 H 1 2.855 0.00 . . . . . . . 68 ASN HB2 . 50803 1 717 . 1 . 1 68 68 ASN HB3 H 1 2.783 0.00 . . . . . . . 68 ASN HB3 . 50803 1 718 . 1 . 1 68 68 ASN C C 13 175.452 0.00 . . . . . . . 68 ASN C . 50803 1 719 . 1 . 1 68 68 ASN CA C 13 53.354 0.02 . . . . . . . 68 ASN CA . 50803 1 720 . 1 . 1 68 68 ASN CB C 13 38.747 0.02 . . . . . . . 68 ASN CB . 50803 1 721 . 1 . 1 68 68 ASN N N 15 118.683 0.02 . . . . . . . 68 ASN N . 50803 1 722 . 1 . 1 69 69 SER H H 1 8.296 0.00 . . . . . . . 69 SER H . 50803 1 723 . 1 . 1 69 69 SER HA H 1 4.402 0.00 . . . . . . . 69 SER HA . 50803 1 724 . 1 . 1 69 69 SER HB2 H 1 3.925 0.00 . . . . . . . 69 SER HB2 . 50803 1 725 . 1 . 1 69 69 SER HB3 H 1 3.859 0.01 . . . . . . . 69 SER HB3 . 50803 1 726 . 1 . 1 69 69 SER C C 13 175.169 0.01 . . . . . . . 69 SER C . 50803 1 727 . 1 . 1 69 69 SER CA C 13 58.823 0.03 . . . . . . . 69 SER CA . 50803 1 728 . 1 . 1 69 69 SER CB C 13 63.792 0.03 . . . . . . . 69 SER CB . 50803 1 729 . 1 . 1 69 69 SER N N 15 116.307 0.05 . . . . . . . 69 SER N . 50803 1 730 . 1 . 1 70 70 GLY H H 1 8.438 0.00 . . . . . . . 70 GLY H . 50803 1 731 . 1 . 1 70 70 GLY HA2 H 1 3.954 0.00 . . . . . . . 70 GLY HA . 50803 1 732 . 1 . 1 70 70 GLY HA3 H 1 3.954 0.00 . . . . . . . 70 GLY HA . 50803 1 733 . 1 . 1 70 70 GLY C C 13 174.042 0.00 . . . . . . . 70 GLY C . 50803 1 734 . 1 . 1 70 70 GLY CA C 13 45.374 0.01 . . . . . . . 70 GLY CA . 50803 1 735 . 1 . 1 70 70 GLY N N 15 110.782 0.02 . . . . . . . 70 GLY N . 50803 1 736 . 1 . 1 71 71 ALA H H 1 8.095 0.00 . . . . . . . 71 ALA H . 50803 1 737 . 1 . 1 71 71 ALA HA H 1 4.300 0.00 . . . . . . . 71 ALA HA . 50803 1 738 . 1 . 1 71 71 ALA HB1 H 1 1.370 0.00 . . . . . . . 71 ALA HB . 50803 1 739 . 1 . 1 71 71 ALA HB2 H 1 1.370 0.00 . . . . . . . 71 ALA HB . 50803 1 740 . 1 . 1 71 71 ALA HB3 H 1 1.370 0.00 . . . . . . . 71 ALA HB . 50803 1 741 . 1 . 1 71 71 ALA C C 13 177.714 0.00 . . . . . . . 71 ALA C . 50803 1 742 . 1 . 1 71 71 ALA CA C 13 52.600 0.07 . . . . . . . 71 ALA CA . 50803 1 743 . 1 . 1 71 71 ALA CB C 13 19.243 0.03 . . . . . . . 71 ALA CB . 50803 1 744 . 1 . 1 71 71 ALA N N 15 123.825 0.06 . . . . . . . 71 ALA N . 50803 1 745 . 1 . 1 72 72 ALA H H 1 8.292 0.00 . . . . . . . 72 ALA H . 50803 1 746 . 1 . 1 72 72 ALA HA H 1 4.300 0.00 . . . . . . . 72 ALA HA . 50803 1 747 . 1 . 1 72 72 ALA HB1 H 1 1.394 0.00 . . . . . . . 72 ALA HB . 50803 1 748 . 1 . 1 72 72 ALA HB2 H 1 1.394 0.00 . . . . . . . 72 ALA HB . 50803 1 749 . 1 . 1 72 72 ALA HB3 H 1 1.394 0.00 . . . . . . . 72 ALA HB . 50803 1 750 . 1 . 1 72 72 ALA C C 13 178.390 0.00 . . . . . . . 72 ALA C . 50803 1 751 . 1 . 1 72 72 ALA CA C 13 52.689 0.04 . . . . . . . 72 ALA CA . 50803 1 752 . 1 . 1 72 72 ALA CB C 13 19.164 0.05 . . . . . . . 72 ALA CB . 50803 1 753 . 1 . 1 72 72 ALA N N 15 123.027 0.03 . . . . . . . 72 ALA N . 50803 1 754 . 1 . 1 73 73 GLY H H 1 8.278 0.00 . . . . . . . 73 GLY H . 50803 1 755 . 1 . 1 73 73 GLY HA2 H 1 3.937 0.00 . . . . . . . 73 GLY HA . 50803 1 756 . 1 . 1 73 73 GLY HA3 H 1 3.937 0.00 . . . . . . . 73 GLY HA . 50803 1 757 . 1 . 1 73 73 GLY C C 13 174.124 0.07 . . . . . . . 73 GLY C . 50803 1 758 . 1 . 1 73 73 GLY CA C 13 45.380 0.01 . . . . . . . 73 GLY CA . 50803 1 759 . 1 . 1 73 73 GLY N N 15 107.726 0.02 . . . . . . . 73 GLY N . 50803 1 760 . 1 . 1 74 74 ASN H H 1 8.276 0.01 . . . . . . . 74 ASN H . 50803 1 761 . 1 . 1 74 74 ASN HA H 1 4.759 0.00 . . . . . . . 74 ASN HA . 50803 1 762 . 1 . 1 74 74 ASN HB2 H 1 2.842 0.00 . . . . . . . 74 ASN HB2 . 50803 1 763 . 1 . 1 74 74 ASN HB3 H 1 2.773 0.00 . . . . . . . 74 ASN HB3 . 50803 1 764 . 1 . 1 74 74 ASN C C 13 175.493 0.05 . . . . . . . 74 ASN C . 50803 1 765 . 1 . 1 74 74 ASN CA C 13 53.208 0.03 . . . . . . . 74 ASN CA . 50803 1 766 . 1 . 1 74 74 ASN CB C 13 39.015 0.05 . . . . . . . 74 ASN CB . 50803 1 767 . 1 . 1 74 74 ASN N N 15 118.697 0.06 . . . . . . . 74 ASN N . 50803 1 768 . 1 . 1 75 75 SER H H 1 8.331 0.00 . . . . . . . 75 SER H . 50803 1 769 . 1 . 1 75 75 SER HA H 1 4.429 0.00 . . . . . . . 75 SER HA . 50803 1 770 . 1 . 1 75 75 SER HB2 H 1 3.883 0.01 . . . . . . . 75 SER HB2 . 50803 1 771 . 1 . 1 75 75 SER HB3 H 1 3.867 0.01 . . . . . . . 75 SER HB3 . 50803 1 772 . 1 . 1 75 75 SER C C 13 174.182 0.00 . . . . . . . 75 SER C . 50803 1 773 . 1 . 1 75 75 SER CA C 13 58.553 0.05 . . . . . . . 75 SER CA . 50803 1 774 . 1 . 1 75 75 SER CB C 13 63.853 0.06 . . . . . . . 75 SER CB . 50803 1 775 . 1 . 1 75 75 SER N N 15 116.484 0.03 . . . . . . . 75 SER N . 50803 1 776 . 1 . 1 76 76 ALA H H 1 8.301 0.00 . . . . . . . 76 ALA H . 50803 1 777 . 1 . 1 76 76 ALA HA H 1 4.393 0.00 . . . . . . . 76 ALA HA . 50803 1 778 . 1 . 1 76 76 ALA HB1 H 1 1.396 0.00 . . . . . . . 76 ALA HB . 50803 1 779 . 1 . 1 76 76 ALA HB2 H 1 1.396 0.00 . . . . . . . 76 ALA HB . 50803 1 780 . 1 . 1 76 76 ALA HB3 H 1 1.396 0.00 . . . . . . . 76 ALA HB . 50803 1 781 . 1 . 1 76 76 ALA C C 13 177.727 0.03 . . . . . . . 76 ALA C . 50803 1 782 . 1 . 1 76 76 ALA CA C 13 52.455 0.03 . . . . . . . 76 ALA CA . 50803 1 783 . 1 . 1 76 76 ALA CB C 13 19.471 0.06 . . . . . . . 76 ALA CB . 50803 1 784 . 1 . 1 76 76 ALA N N 15 125.720 0.04 . . . . . . . 76 ALA N . 50803 1 785 . 1 . 1 77 77 GLY H H 1 8.131 0.00 . . . . . . . 77 GLY H . 50803 1 786 . 1 . 1 77 77 GLY HA2 H 1 4.114 0.00 . . . . . . . 77 GLY HA2 . 50803 1 787 . 1 . 1 77 77 GLY HA3 H 1 4.049 0.00 . . . . . . . 77 GLY HA3 . 50803 1 788 . 1 . 1 77 77 GLY C C 13 171.843 0.00 . . . . . . . 77 GLY C . 50803 1 789 . 1 . 1 77 77 GLY CA C 13 44.555 0.01 . . . . . . . 77 GLY CA . 50803 1 790 . 1 . 1 77 77 GLY N N 15 108.162 0.02 . . . . . . . 77 GLY N . 50803 1 791 . 1 . 1 78 78 PRO HA H 1 4.418 0.00 . . . . . . . 78 PRO HA . 50803 1 792 . 1 . 1 78 78 PRO HB2 H 1 2.279 0.00 . . . . . . . 78 PRO HB2 . 50803 1 793 . 1 . 1 78 78 PRO HB3 H 1 1.918 0.00 . . . . . . . 78 PRO HB3 . 50803 1 794 . 1 . 1 78 78 PRO HG2 H 1 2.003 0.00 . . . . . . . 78 PRO HG . 50803 1 795 . 1 . 1 78 78 PRO HG3 H 1 2.003 0.00 . . . . . . . 78 PRO HG . 50803 1 796 . 1 . 1 78 78 PRO HD2 H 1 3.615 0.00 . . . . . . . 78 PRO HD . 50803 1 797 . 1 . 1 78 78 PRO HD3 H 1 3.615 0.00 . . . . . . . 78 PRO HD . 50803 1 798 . 1 . 1 78 78 PRO C C 13 177.333 0.00 . . . . . . . 78 PRO C . 50803 1 799 . 1 . 1 78 78 PRO CA C 13 63.217 0.02 . . . . . . . 78 PRO CA . 50803 1 800 . 1 . 1 78 78 PRO CB C 13 32.165 0.02 . . . . . . . 78 PRO CB . 50803 1 801 . 1 . 1 78 78 PRO CG C 13 27.234 0.06 . . . . . . . 78 PRO CG . 50803 1 802 . 1 . 1 78 78 PRO CD C 13 49.825 0.02 . . . . . . . 78 PRO CD . 50803 1 803 . 1 . 1 79 79 LYS H H 1 8.457 0.00 . . . . . . . 79 LYS H . 50803 1 804 . 1 . 1 79 79 LYS HA H 1 4.317 0.00 . . . . . . . 79 LYS HA . 50803 1 805 . 1 . 1 79 79 LYS HB2 H 1 1.843 0.00 . . . . . . . 79 LYS HB2 . 50803 1 806 . 1 . 1 79 79 LYS HB3 H 1 1.756 0.00 . . . . . . . 79 LYS HB3 . 50803 1 807 . 1 . 1 79 79 LYS HG2 H 1 1.466 0.00 . . . . . . . 79 LYS HG2 . 50803 1 808 . 1 . 1 79 79 LYS HG3 H 1 1.431 0.00 . . . . . . . 79 LYS HG3 . 50803 1 809 . 1 . 1 79 79 LYS HD2 H 1 1.676 0.00 . . . . . . . 79 LYS HD . 50803 1 810 . 1 . 1 79 79 LYS HD3 H 1 1.676 0.00 . . . . . . . 79 LYS HD . 50803 1 811 . 1 . 1 79 79 LYS HE2 H 1 2.995 0.00 . . . . . . . 79 LYS HE . 50803 1 812 . 1 . 1 79 79 LYS HE3 H 1 2.995 0.00 . . . . . . . 79 LYS HE . 50803 1 813 . 1 . 1 79 79 LYS C C 13 176.813 0.00 . . . . . . . 79 LYS C . 50803 1 814 . 1 . 1 79 79 LYS CA C 13 56.297 0.04 . . . . . . . 79 LYS CA . 50803 1 815 . 1 . 1 79 79 LYS CB C 13 32.949 0.04 . . . . . . . 79 LYS CB . 50803 1 816 . 1 . 1 79 79 LYS CG C 13 24.739 0.01 . . . . . . . 79 LYS CG . 50803 1 817 . 1 . 1 79 79 LYS CD C 13 28.984 0.01 . . . . . . . 79 LYS CD . 50803 1 818 . 1 . 1 79 79 LYS CE C 13 42.174 0.01 . . . . . . . 79 LYS CE . 50803 1 819 . 1 . 1 79 79 LYS N N 15 121.518 0.02 . . . . . . . 79 LYS N . 50803 1 820 . 1 . 1 80 80 SER H H 1 8.283 0.00 . . . . . . . 80 SER H . 50803 1 821 . 1 . 1 80 80 SER HA H 1 4.407 0.01 . . . . . . . 80 SER HA . 50803 1 822 . 1 . 1 80 80 SER HB2 H 1 3.872 0.01 . . . . . . . 80 SER HB2 . 50803 1 823 . 1 . 1 80 80 SER HB3 H 1 3.837 0.00 . . . . . . . 80 SER HB3 . 50803 1 824 . 1 . 1 80 80 SER C C 13 174.588 0.00 . . . . . . . 80 SER C . 50803 1 825 . 1 . 1 80 80 SER CA C 13 58.437 0.03 . . . . . . . 80 SER CA . 50803 1 826 . 1 . 1 80 80 SER CB C 13 63.764 0.01 . . . . . . . 80 SER CB . 50803 1 827 . 1 . 1 80 80 SER N N 15 116.831 0.02 . . . . . . . 80 SER N . 50803 1 828 . 1 . 1 81 81 MET H H 1 8.397 0.00 . . . . . . . 81 MET H . 50803 1 829 . 1 . 1 81 81 MET HA H 1 4.503 0.00 . . . . . . . 81 MET HA . 50803 1 830 . 1 . 1 81 81 MET HB2 H 1 2.114 0.00 . . . . . . . 81 MET HB2 . 50803 1 831 . 1 . 1 81 81 MET HB3 H 1 1.983 0.00 . . . . . . . 81 MET HB3 . 50803 1 832 . 1 . 1 81 81 MET HG2 H 1 2.600 0.00 . . . . . . . 81 MET HG2 . 50803 1 833 . 1 . 1 81 81 MET HG3 H 1 2.520 0.00 . . . . . . . 81 MET HG3 . 50803 1 834 . 1 . 1 81 81 MET HE1 H 1 2.073 0.00 . . . . . . . 81 MET HE . 50803 1 835 . 1 . 1 81 81 MET HE2 H 1 2.073 0.00 . . . . . . . 81 MET HE . 50803 1 836 . 1 . 1 81 81 MET HE3 H 1 2.073 0.00 . . . . . . . 81 MET HE . 50803 1 837 . 1 . 1 81 81 MET C C 13 176.046 0.04 . . . . . . . 81 MET C . 50803 1 838 . 1 . 1 81 81 MET CA C 13 55.410 0.03 . . . . . . . 81 MET CA . 50803 1 839 . 1 . 1 81 81 MET CB C 13 32.835 0.05 . . . . . . . 81 MET CB . 50803 1 840 . 1 . 1 81 81 MET CG C 13 31.965 0.06 . . . . . . . 81 MET CG . 50803 1 841 . 1 . 1 81 81 MET CE C 13 16.834 0.00 . . . . . . . 81 MET CE . 50803 1 842 . 1 . 1 81 81 MET N N 15 122.062 0.05 . . . . . . . 81 MET N . 50803 1 843 . 1 . 1 82 82 GLU H H 1 8.329 0.00 . . . . . . . 82 GLU H . 50803 1 844 . 1 . 1 82 82 GLU HA H 1 4.301 0.01 . . . . . . . 82 GLU HA . 50803 1 845 . 1 . 1 82 82 GLU HB2 H 1 2.023 0.00 . . . . . . . 82 GLU HB2 . 50803 1 846 . 1 . 1 82 82 GLU HB3 H 1 1.912 0.00 . . . . . . . 82 GLU HB3 . 50803 1 847 . 1 . 1 82 82 GLU HG2 H 1 2.261 0.00 . . . . . . . 82 GLU HG2 . 50803 1 848 . 1 . 1 82 82 GLU HG3 H 1 2.214 0.00 . . . . . . . 82 GLU HG3 . 50803 1 849 . 1 . 1 82 82 GLU C C 13 176.280 0.00 . . . . . . . 82 GLU C . 50803 1 850 . 1 . 1 82 82 GLU CA C 13 56.558 0.06 . . . . . . . 82 GLU CA . 50803 1 851 . 1 . 1 82 82 GLU CB C 13 30.317 0.03 . . . . . . . 82 GLU CB . 50803 1 852 . 1 . 1 82 82 GLU CG C 13 36.244 0.03 . . . . . . . 82 GLU CG . 50803 1 853 . 1 . 1 82 82 GLU N N 15 122.070 0.06 . . . . . . . 82 GLU N . 50803 1 854 . 1 . 1 83 83 VAL H H 1 8.176 0.00 . . . . . . . 83 VAL H . 50803 1 855 . 1 . 1 83 83 VAL HA H 1 4.192 0.00 . . . . . . . 83 VAL HA . 50803 1 856 . 1 . 1 83 83 VAL HB H 1 2.096 0.00 . . . . . . . 83 VAL HB . 50803 1 857 . 1 . 1 83 83 VAL HG11 H 1 0.942 0.00 . . . . . . . 83 VAL HG1 . 50803 1 858 . 1 . 1 83 83 VAL HG12 H 1 0.942 0.00 . . . . . . . 83 VAL HG1 . 50803 1 859 . 1 . 1 83 83 VAL HG13 H 1 0.942 0.00 . . . . . . . 83 VAL HG1 . 50803 1 860 . 1 . 1 83 83 VAL HG21 H 1 0.933 0.00 . . . . . . . 83 VAL HG2 . 50803 1 861 . 1 . 1 83 83 VAL HG22 H 1 0.933 0.00 . . . . . . . 83 VAL HG2 . 50803 1 862 . 1 . 1 83 83 VAL HG23 H 1 0.933 0.00 . . . . . . . 83 VAL HG2 . 50803 1 863 . 1 . 1 83 83 VAL C C 13 176.059 0.00 . . . . . . . 83 VAL C . 50803 1 864 . 1 . 1 83 83 VAL CA C 13 62.024 0.03 . . . . . . . 83 VAL CA . 50803 1 865 . 1 . 1 83 83 VAL CB C 13 32.995 0.04 . . . . . . . 83 VAL CB . 50803 1 866 . 1 . 1 83 83 VAL CG1 C 13 21.246 0.03 . . . . . . . 83 VAL CG1 . 50803 1 867 . 1 . 1 83 83 VAL CG2 C 13 20.362 0.02 . . . . . . . 83 VAL CG2 . 50803 1 868 . 1 . 1 83 83 VAL N N 15 120.974 0.02 . . . . . . . 83 VAL N . 50803 1 869 . 1 . 1 84 84 SER H H 1 8.452 0.00 . . . . . . . 84 SER H . 50803 1 870 . 1 . 1 84 84 SER HA H 1 4.521 0.00 . . . . . . . 84 SER HA . 50803 1 871 . 1 . 1 84 84 SER HB2 H 1 3.864 0.00 . . . . . . . 84 SER HB . 50803 1 872 . 1 . 1 84 84 SER HB3 H 1 3.864 0.00 . . . . . . . 84 SER HB . 50803 1 873 . 1 . 1 84 84 SER C C 13 173.571 0.01 . . . . . . . 84 SER C . 50803 1 874 . 1 . 1 84 84 SER CA C 13 58.288 0.02 . . . . . . . 84 SER CA . 50803 1 875 . 1 . 1 84 84 SER CB C 13 63.956 0.04 . . . . . . . 84 SER CB . 50803 1 876 . 1 . 1 84 84 SER N N 15 120.152 0.02 . . . . . . . 84 SER N . 50803 1 877 . 1 . 1 85 85 CYS H H 1 8.057 0.00 . . . . . . . 85 CYS H . 50803 1 878 . 1 . 1 85 85 CYS HA H 1 4.401 0.00 . . . . . . . 85 CYS HA . 50803 1 879 . 1 . 1 85 85 CYS HB2 H 1 2.924 0.00 . . . . . . . 85 CYS HB . 50803 1 880 . 1 . 1 85 85 CYS HB3 H 1 2.924 0.00 . . . . . . . 85 CYS HB . 50803 1 881 . 1 . 1 85 85 CYS C C 13 178.588 0.00 . . . . . . . 85 CYS C . 50803 1 882 . 1 . 1 85 85 CYS CA C 13 59.390 0.03 . . . . . . . 85 CYS CA . 50803 1 883 . 1 . 1 85 85 CYS CB C 13 29.056 0.03 . . . . . . . 85 CYS CB . 50803 1 884 . 1 . 1 85 85 CYS N N 15 125.344 0.02 . . . . . . . 85 CYS N . 50803 1 stop_ save_