data_16731 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16731 _Entry.Title ; Solution Structure of a putative disulphide-isomerase from Bacteroides thetaiotaomicron ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-17 _Entry.Accession_date 2010-02-17 _Entry.Last_release_date 2010-03-22 _Entry.Original_release_date 2010-03-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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.Entry_ID 1 R. Harris R. . . 16731 2 J. Bonanno J. B. . 16731 3 J. Freeman J. . . 16731 4 K. Bain K. T. . 16731 5 J. Sauder J. M. . 16731 6 S. Burley S. K. . 16731 7 M. Girvin M. E. . 16731 8 S. Almo S. C. . 16731 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'New York SGX Research Center for Structural Genomics' . 16731 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'New York SGX Research Center for Structural Genomics' . 16731 'Protein Structure Initiative' . 16731 PSI-2 . 16731 'putative disulphide-isomerase' . 16731 'structural genomics' . 16731 'thioredoxin fold' . 16731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 565 16731 '15N chemical shifts' 117 16731 '1H chemical shifts' 879 16731 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 . . 2010-03-22 2010-02-17 original author . 16731 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KUC 'BMRB Entry Tracking System' 16731 TargetDB NYSGXRC-11211c . 16731 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16731 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of a putative disulphide-isomerase from Bacteroides thetaiotaomicron' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 R. Harris R. . . 16731 1 2 J. Bonanno J. B. . 16731 1 3 J. Freeman J. . . 16731 1 4 K. Bain K. T. . 16731 1 5 J. Sauder J. M. . 16731 1 6 S. Burley S. K. . 16731 1 7 M. Girvin M. E. . 16731 1 8 S. Almo S. C. . 16731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16731 _Assembly.ID 1 _Assembly.Name 'putative disulphide-isomerase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'putative disulphide-isomerase' 1 $putative_disulphide-isomerase A . yes native no no . . . 16731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_putative_disulphide-isomerase _Entity.Sf_category entity _Entity.Sf_framecode putative_disulphide-isomerase _Entity.Entry_ID 16731 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name putative_disulphide-isomerase _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSLAQADGIAFRELSFPEAL KRAEVEDKLLFVDCFTTWCG PCKRLSKVVFKDSLVADYFN RHFVNLKMDMEKGEGVELRK KYGVHAYPTLLFINSSGEVV YRLVGAEDAPELLKKVKLGV ESEGHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Sequence is amino acids 44-162 of Uniprot entry Q8A386. Residues A4-G124 used in structure calculations called A1-G121.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14828.232 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KUC . "Solution Structure Of A Putative Disulphide-Isomerase From Bacteroides Thetaiotaomicron" . . . . . 100.00 130 100.00 100.00 2.66e-89 . . . . 16731 1 2 no GB AAO78175 . "putative disulphide-isomerase [Bacteroides thetaiotaomicron VPI-5482]" . . . . . 95.38 416 98.39 99.19 7.32e-80 . . . . 16731 1 3 no GB EOR99586 . "hypothetical protein C799_03468 [Bacteroides thetaiotaomicron dnLKV9]" . . . . . 95.38 416 98.39 99.19 1.10e-79 . . . . 16731 1 4 no REF NP_811981 . "disulfide-isomerase [Bacteroides thetaiotaomicron VPI-5482]" . . . . . 95.38 416 98.39 99.19 7.32e-80 . . . . 16731 1 5 no REF WP_011108616 . "disulfide isomerase [Bacteroides thetaiotaomicron]" . . . . . 95.38 416 98.39 99.19 7.32e-80 . . . . 16731 1 6 no REF WP_016269119 . "hypothetical protein [Bacteroides thetaiotaomicron]" . . . . . 95.38 416 98.39 99.19 1.10e-79 . . . . 16731 1 stop_ 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 . MET . 16731 1 2 . SER . 16731 1 3 . LEU . 16731 1 4 . ALA . 16731 1 5 . GLN . 16731 1 6 . ALA . 16731 1 7 . ASP . 16731 1 8 . GLY . 16731 1 9 . ILE . 16731 1 10 . ALA . 16731 1 11 . PHE . 16731 1 12 . ARG . 16731 1 13 . GLU . 16731 1 14 . LEU . 16731 1 15 . SER . 16731 1 16 . PHE . 16731 1 17 . PRO . 16731 1 18 . GLU . 16731 1 19 . ALA . 16731 1 20 . LEU . 16731 1 21 . LYS . 16731 1 22 . ARG . 16731 1 23 . ALA . 16731 1 24 . GLU . 16731 1 25 . VAL . 16731 1 26 . GLU . 16731 1 27 . ASP . 16731 1 28 . LYS . 16731 1 29 . LEU . 16731 1 30 . LEU . 16731 1 31 . PHE . 16731 1 32 . VAL . 16731 1 33 . ASP . 16731 1 34 . CYS . 16731 1 35 . PHE . 16731 1 36 . THR . 16731 1 37 . THR . 16731 1 38 . TRP . 16731 1 39 . CYS . 16731 1 40 . GLY . 16731 1 41 . PRO . 16731 1 42 . CYS . 16731 1 43 . LYS . 16731 1 44 . ARG . 16731 1 45 . LEU . 16731 1 46 . SER . 16731 1 47 . LYS . 16731 1 48 . VAL . 16731 1 49 . VAL . 16731 1 50 . PHE . 16731 1 51 . LYS . 16731 1 52 . ASP . 16731 1 53 . SER . 16731 1 54 . LEU . 16731 1 55 . VAL . 16731 1 56 . ALA . 16731 1 57 . ASP . 16731 1 58 . TYR . 16731 1 59 . PHE . 16731 1 60 . ASN . 16731 1 61 . ARG . 16731 1 62 . HIS . 16731 1 63 . PHE . 16731 1 64 . VAL . 16731 1 65 . ASN . 16731 1 66 . LEU . 16731 1 67 . LYS . 16731 1 68 . MET . 16731 1 69 . ASP . 16731 1 70 . MET . 16731 1 71 . GLU . 16731 1 72 . LYS . 16731 1 73 . GLY . 16731 1 74 . GLU . 16731 1 75 . GLY . 16731 1 76 . VAL . 16731 1 77 . GLU . 16731 1 78 . LEU . 16731 1 79 . ARG . 16731 1 80 . LYS . 16731 1 81 . LYS . 16731 1 82 . TYR . 16731 1 83 . GLY . 16731 1 84 . VAL . 16731 1 85 . HIS . 16731 1 86 . ALA . 16731 1 87 . TYR . 16731 1 88 . PRO . 16731 1 89 . THR . 16731 1 90 . LEU . 16731 1 91 . LEU . 16731 1 92 . PHE . 16731 1 93 . ILE . 16731 1 94 . ASN . 16731 1 95 . SER . 16731 1 96 . SER . 16731 1 97 . GLY . 16731 1 98 . GLU . 16731 1 99 . VAL . 16731 1 100 . VAL . 16731 1 101 . TYR . 16731 1 102 . ARG . 16731 1 103 . LEU . 16731 1 104 . VAL . 16731 1 105 . GLY . 16731 1 106 . ALA . 16731 1 107 . GLU . 16731 1 108 . ASP . 16731 1 109 . ALA . 16731 1 110 . PRO . 16731 1 111 . GLU . 16731 1 112 . LEU . 16731 1 113 . LEU . 16731 1 114 . LYS . 16731 1 115 . LYS . 16731 1 116 . VAL . 16731 1 117 . LYS . 16731 1 118 . LEU . 16731 1 119 . GLY . 16731 1 120 . VAL . 16731 1 121 . GLU . 16731 1 122 . SER . 16731 1 123 . GLU . 16731 1 124 . GLY . 16731 1 125 . HIS . 16731 1 126 . HIS . 16731 1 127 . HIS . 16731 1 128 . HIS . 16731 1 129 . HIS . 16731 1 130 . HIS . 16731 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 . MET 1 1 16731 1 . SER 2 2 16731 1 . LEU 3 3 16731 1 . ALA 4 4 16731 1 . GLN 5 5 16731 1 . ALA 6 6 16731 1 . ASP 7 7 16731 1 . GLY 8 8 16731 1 . ILE 9 9 16731 1 . ALA 10 10 16731 1 . PHE 11 11 16731 1 . ARG 12 12 16731 1 . GLU 13 13 16731 1 . LEU 14 14 16731 1 . SER 15 15 16731 1 . PHE 16 16 16731 1 . PRO 17 17 16731 1 . GLU 18 18 16731 1 . ALA 19 19 16731 1 . LEU 20 20 16731 1 . LYS 21 21 16731 1 . ARG 22 22 16731 1 . ALA 23 23 16731 1 . GLU 24 24 16731 1 . VAL 25 25 16731 1 . GLU 26 26 16731 1 . ASP 27 27 16731 1 . LYS 28 28 16731 1 . LEU 29 29 16731 1 . LEU 30 30 16731 1 . PHE 31 31 16731 1 . VAL 32 32 16731 1 . ASP 33 33 16731 1 . CYS 34 34 16731 1 . PHE 35 35 16731 1 . THR 36 36 16731 1 . THR 37 37 16731 1 . TRP 38 38 16731 1 . CYS 39 39 16731 1 . GLY 40 40 16731 1 . PRO 41 41 16731 1 . CYS 42 42 16731 1 . LYS 43 43 16731 1 . ARG 44 44 16731 1 . LEU 45 45 16731 1 . SER 46 46 16731 1 . LYS 47 47 16731 1 . VAL 48 48 16731 1 . VAL 49 49 16731 1 . PHE 50 50 16731 1 . LYS 51 51 16731 1 . ASP 52 52 16731 1 . SER 53 53 16731 1 . LEU 54 54 16731 1 . VAL 55 55 16731 1 . ALA 56 56 16731 1 . ASP 57 57 16731 1 . TYR 58 58 16731 1 . PHE 59 59 16731 1 . ASN 60 60 16731 1 . ARG 61 61 16731 1 . HIS 62 62 16731 1 . PHE 63 63 16731 1 . VAL 64 64 16731 1 . ASN 65 65 16731 1 . LEU 66 66 16731 1 . LYS 67 67 16731 1 . MET 68 68 16731 1 . ASP 69 69 16731 1 . MET 70 70 16731 1 . GLU 71 71 16731 1 . LYS 72 72 16731 1 . GLY 73 73 16731 1 . GLU 74 74 16731 1 . GLY 75 75 16731 1 . VAL 76 76 16731 1 . GLU 77 77 16731 1 . LEU 78 78 16731 1 . ARG 79 79 16731 1 . LYS 80 80 16731 1 . LYS 81 81 16731 1 . TYR 82 82 16731 1 . GLY 83 83 16731 1 . VAL 84 84 16731 1 . HIS 85 85 16731 1 . ALA 86 86 16731 1 . TYR 87 87 16731 1 . PRO 88 88 16731 1 . THR 89 89 16731 1 . LEU 90 90 16731 1 . LEU 91 91 16731 1 . PHE 92 92 16731 1 . ILE 93 93 16731 1 . ASN 94 94 16731 1 . SER 95 95 16731 1 . SER 96 96 16731 1 . GLY 97 97 16731 1 . GLU 98 98 16731 1 . VAL 99 99 16731 1 . VAL 100 100 16731 1 . TYR 101 101 16731 1 . ARG 102 102 16731 1 . LEU 103 103 16731 1 . VAL 104 104 16731 1 . GLY 105 105 16731 1 . ALA 106 106 16731 1 . GLU 107 107 16731 1 . ASP 108 108 16731 1 . ALA 109 109 16731 1 . PRO 110 110 16731 1 . GLU 111 111 16731 1 . LEU 112 112 16731 1 . LEU 113 113 16731 1 . LYS 114 114 16731 1 . LYS 115 115 16731 1 . VAL 116 116 16731 1 . LYS 117 117 16731 1 . LEU 118 118 16731 1 . GLY 119 119 16731 1 . VAL 120 120 16731 1 . GLU 121 121 16731 1 . SER 122 122 16731 1 . GLU 123 123 16731 1 . GLY 124 124 16731 1 . HIS 125 125 16731 1 . HIS 126 126 16731 1 . HIS 127 127 16731 1 . HIS 128 128 16731 1 . HIS 129 129 16731 1 . HIS 130 130 16731 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16731 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $putative_disulphide-isomerase . 818 organism . 'Bacteroides thetaiotaomicron' 'Bacteroides thetaiotaomicron' . . Bacteria . Bacteroides thetaiotaomicron . . . . . . . . . . . . . . . . BT_3069 . . . . 16731 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16731 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $putative_disulphide-isomerase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . pET . . 'modified pET26' . . . . . . 16731 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16731 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM Na phosphate buffer, 150mM NaCl, pH 7.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'putative disulphide-isomerase' '[U-13C; U-15N]' . . 1 $putative_disulphide-isomerase . . 1 . . mM . . . . 16731 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16731 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16731 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16731 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16731 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16731 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM Na phosphate buffer, 150mM NaCl, pD7.1' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'putative disulphide-isomerase' '[U-13C; U-15N]' . . 1 $putative_disulphide-isomerase . . 1 . . mM . . . . 16731 2 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16731 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16731 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16731 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16731 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 16731 1 pH 7.5 . pH 16731 1 pressure 1.0 . atm 16731 1 temperature 298 . K 16731 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16731 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 16731 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16731 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 16731 _Software.ID 2 _Software.Name CCPN_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 16731 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16731 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16731 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16731 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Inova . 600 . . . 16731 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16731 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16731 1 2 '15N NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16731 1 3 '13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16731 1 4 'aromatic 13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16731 1 5 '13C NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16731 1 6 'aromatic 13C NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16731 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16731 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . 1 $citations . . 1 $citations 16731 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citations . . 1 $citations 16731 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $citations . . 1 $citations 16731 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16731 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '15N HSQC' . . . 16731 1 3 '13C HSQC' . . . 16731 1 4 'aromatic 13C HSQC' . . . 16731 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 $CNS . . 16731 1 2 $CCPN_Analysis . . 16731 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 ALA H H 1 8.385 0.003 . 1 . . . . 1 Ala H . 16731 1 2 . 1 1 4 4 ALA HA H 1 4.344 0.003 . 1 . . . . 1 Ala HA . 16731 1 3 . 1 1 4 4 ALA HB1 H 1 1.416 0.000 . 1 . . . . 1 Ala HB1 . 16731 1 4 . 1 1 4 4 ALA HB2 H 1 1.416 0.000 . 1 . . . . 1 Ala HB2 . 16731 1 5 . 1 1 4 4 ALA HB3 H 1 1.416 0.000 . 1 . . . . 1 Ala HB3 . 16731 1 6 . 1 1 4 4 ALA C C 13 177.695 0.023 . 1 . . . . 1 Ala C . 16731 1 7 . 1 1 4 4 ALA CA C 13 52.678 0.112 . 1 . . . . 1 Ala CA . 16731 1 8 . 1 1 4 4 ALA CB C 13 19.280 0.130 . 1 . . . . 1 Ala CB . 16731 1 9 . 1 1 4 4 ALA N N 15 124.999 0.017 . 1 . . . . 1 Ala N . 16731 1 10 . 1 1 5 5 GLN H H 1 8.306 0.005 . 1 . . . . 2 Gln H . 16731 1 11 . 1 1 5 5 GLN HA H 1 4.363 0.004 . 1 . . . . 2 Gln HA . 16731 1 12 . 1 1 5 5 GLN HB2 H 1 2.151 0.000 . 2 . . . . 2 Gln HB2 . 16731 1 13 . 1 1 5 5 GLN HB3 H 1 2.038 0.000 . 2 . . . . 2 Gln HB3 . 16731 1 14 . 1 1 5 5 GLN HE21 H 1 7.623 0.008 . 1 . . . . 2 Gln HE21 . 16731 1 15 . 1 1 5 5 GLN HE22 H 1 6.897 0.009 . 1 . . . . 2 Gln HE22 . 16731 1 16 . 1 1 5 5 GLN HG2 H 1 2.407 0.000 . 1 . . . . 2 Gln HG2 . 16731 1 17 . 1 1 5 5 GLN HG3 H 1 2.407 0.000 . 1 . . . . 2 Gln HG3 . 16731 1 18 . 1 1 5 5 GLN C C 13 175.696 0.022 . 1 . . . . 2 Gln C . 16731 1 19 . 1 1 5 5 GLN CA C 13 55.814 0.080 . 1 . . . . 2 Gln CA . 16731 1 20 . 1 1 5 5 GLN CB C 13 29.739 0.122 . 1 . . . . 2 Gln CB . 16731 1 21 . 1 1 5 5 GLN CG C 13 33.851 0.000 . 1 . . . . 2 Gln CG . 16731 1 22 . 1 1 5 5 GLN N N 15 119.832 0.042 . 1 . . . . 2 Gln N . 16731 1 23 . 1 1 5 5 GLN NE2 N 15 112.715 0.024 . 1 . . . . 2 Gln NE2 . 16731 1 24 . 1 1 6 6 ALA H H 1 8.361 0.006 . 1 . . . . 3 Ala H . 16731 1 25 . 1 1 6 6 ALA HA H 1 4.400 0.004 . 1 . . . . 3 Ala HA . 16731 1 26 . 1 1 6 6 ALA HB1 H 1 1.438 0.008 . 1 . . . . 3 Ala HB1 . 16731 1 27 . 1 1 6 6 ALA HB2 H 1 1.438 0.008 . 1 . . . . 3 Ala HB2 . 16731 1 28 . 1 1 6 6 ALA HB3 H 1 1.438 0.008 . 1 . . . . 3 Ala HB3 . 16731 1 29 . 1 1 6 6 ALA C C 13 177.119 0.009 . 1 . . . . 3 Ala C . 16731 1 30 . 1 1 6 6 ALA CA C 13 52.607 0.098 . 1 . . . . 3 Ala CA . 16731 1 31 . 1 1 6 6 ALA CB C 13 19.719 0.123 . 1 . . . . 3 Ala CB . 16731 1 32 . 1 1 6 6 ALA N N 15 125.721 0.028 . 1 . . . . 3 Ala N . 16731 1 33 . 1 1 7 7 ASP H H 1 8.377 0.004 . 1 . . . . 4 Asp H . 16731 1 34 . 1 1 7 7 ASP HA H 1 4.723 0.005 . 1 . . . . 4 Asp HA . 16731 1 35 . 1 1 7 7 ASP HB2 H 1 2.737 0.011 . 2 . . . . 4 Asp HB2 . 16731 1 36 . 1 1 7 7 ASP HB3 H 1 2.669 0.006 . 2 . . . . 4 Asp HB3 . 16731 1 37 . 1 1 7 7 ASP C C 13 176.179 0.009 . 1 . . . . 4 Asp C . 16731 1 38 . 1 1 7 7 ASP CA C 13 54.059 0.107 . 1 . . . . 4 Asp CA . 16731 1 39 . 1 1 7 7 ASP CB C 13 41.577 0.099 . 1 . . . . 4 Asp CB . 16731 1 40 . 1 1 7 7 ASP N N 15 120.364 0.036 . 1 . . . . 4 Asp N . 16731 1 41 . 1 1 8 8 GLY H H 1 8.160 0.006 . 1 . . . . 5 Gly H . 16731 1 42 . 1 1 8 8 GLY HA2 H 1 3.899 0.011 . 2 . . . . 5 Gly HA2 . 16731 1 43 . 1 1 8 8 GLY HA3 H 1 4.323 0.004 . 2 . . . . 5 Gly HA3 . 16731 1 44 . 1 1 8 8 GLY C C 13 174.427 0.017 . 1 . . . . 5 Gly C . 16731 1 45 . 1 1 8 8 GLY CA C 13 45.490 0.055 . 1 . . . . 5 Gly CA . 16731 1 46 . 1 1 8 8 GLY N N 15 107.100 0.033 . 1 . . . . 5 Gly N . 16731 1 47 . 1 1 9 9 ILE H H 1 7.604 0.002 . 1 . . . . 6 Ile H . 16731 1 48 . 1 1 9 9 ILE HA H 1 3.604 0.009 . 1 . . . . 6 Ile HA . 16731 1 49 . 1 1 9 9 ILE HB H 1 1.056 0.005 . 1 . . . . 6 Ile HB . 16731 1 50 . 1 1 9 9 ILE HD11 H 1 -0.370 0.004 . 1 . . . . 6 Ile HD11 . 16731 1 51 . 1 1 9 9 ILE HD12 H 1 -0.370 0.004 . 1 . . . . 6 Ile HD12 . 16731 1 52 . 1 1 9 9 ILE HD13 H 1 -0.370 0.004 . 1 . . . . 6 Ile HD13 . 16731 1 53 . 1 1 9 9 ILE HG12 H 1 1.743 0.011 . 2 . . . . 6 Ile HG12 . 16731 1 54 . 1 1 9 9 ILE HG13 H 1 0.528 0.017 . 2 . . . . 6 Ile HG13 . 16731 1 55 . 1 1 9 9 ILE HG21 H 1 -0.220 0.005 . 1 . . . . 6 Ile HG21 . 16731 1 56 . 1 1 9 9 ILE HG22 H 1 -0.220 0.005 . 1 . . . . 6 Ile HG22 . 16731 1 57 . 1 1 9 9 ILE HG23 H 1 -0.220 0.005 . 1 . . . . 6 Ile HG23 . 16731 1 58 . 1 1 9 9 ILE C C 13 175.344 0.010 . 1 . . . . 6 Ile C . 16731 1 59 . 1 1 9 9 ILE CA C 13 63.729 0.078 . 1 . . . . 6 Ile CA . 16731 1 60 . 1 1 9 9 ILE CB C 13 38.692 0.084 . 1 . . . . 6 Ile CB . 16731 1 61 . 1 1 9 9 ILE CD1 C 13 13.828 0.015 . 1 . . . . 6 Ile CD1 . 16731 1 62 . 1 1 9 9 ILE CG1 C 13 29.264 0.045 . 1 . . . . 6 Ile CG1 . 16731 1 63 . 1 1 9 9 ILE CG2 C 13 15.445 0.009 . 1 . . . . 6 Ile CG2 . 16731 1 64 . 1 1 9 9 ILE N N 15 123.515 0.020 . 1 . . . . 6 Ile N . 16731 1 65 . 1 1 10 10 ALA H H 1 9.646 0.006 . 1 . . . . 7 Ala H . 16731 1 66 . 1 1 10 10 ALA HA H 1 4.547 0.008 . 1 . . . . 7 Ala HA . 16731 1 67 . 1 1 10 10 ALA HB1 H 1 1.289 0.006 . 1 . . . . 7 Ala HB1 . 16731 1 68 . 1 1 10 10 ALA HB2 H 1 1.289 0.006 . 1 . . . . 7 Ala HB2 . 16731 1 69 . 1 1 10 10 ALA HB3 H 1 1.289 0.006 . 1 . . . . 7 Ala HB3 . 16731 1 70 . 1 1 10 10 ALA C C 13 176.343 0.014 . 1 . . . . 7 Ala C . 16731 1 71 . 1 1 10 10 ALA CA C 13 50.321 0.127 . 1 . . . . 7 Ala CA . 16731 1 72 . 1 1 10 10 ALA CB C 13 16.933 0.070 . 1 . . . . 7 Ala CB . 16731 1 73 . 1 1 10 10 ALA N N 15 133.985 0.022 . 1 . . . . 7 Ala N . 16731 1 74 . 1 1 11 11 PHE H H 1 8.231 0.007 . 1 . . . . 8 Phe H . 16731 1 75 . 1 1 11 11 PHE HA H 1 4.440 0.009 . 1 . . . . 8 Phe HA . 16731 1 76 . 1 1 11 11 PHE HB2 H 1 3.225 0.012 . 2 . . . . 8 Phe HB2 . 16731 1 77 . 1 1 11 11 PHE HB3 H 1 2.866 0.012 . 2 . . . . 8 Phe HB3 . 16731 1 78 . 1 1 11 11 PHE HD1 H 1 7.061 0.013 . 3 . . . . 8 Phe HD1 . 16731 1 79 . 1 1 11 11 PHE HD2 H 1 7.061 0.013 . 3 . . . . 8 Phe HD2 . 16731 1 80 . 1 1 11 11 PHE HE1 H 1 7.232 0.015 . 3 . . . . 8 Phe HE1 . 16731 1 81 . 1 1 11 11 PHE HE2 H 1 7.232 0.015 . 3 . . . . 8 Phe HE2 . 16731 1 82 . 1 1 11 11 PHE HZ H 1 7.367 0.006 . 1 . . . . 8 Phe HZ . 16731 1 83 . 1 1 11 11 PHE C C 13 176.946 0.012 . 1 . . . . 8 Phe C . 16731 1 84 . 1 1 11 11 PHE CA C 13 59.767 0.068 . 1 . . . . 8 Phe CA . 16731 1 85 . 1 1 11 11 PHE CB C 13 39.486 0.101 . 1 . . . . 8 Phe CB . 16731 1 86 . 1 1 11 11 PHE CD1 C 13 132.742 0.067 . 3 . . . . 8 Phe CD1 . 16731 1 87 . 1 1 11 11 PHE CD2 C 13 132.742 0.067 . 3 . . . . 8 Phe CD2 . 16731 1 88 . 1 1 11 11 PHE CE1 C 13 131.631 0.104 . 3 . . . . 8 Phe CE1 . 16731 1 89 . 1 1 11 11 PHE CE2 C 13 131.631 0.104 . 3 . . . . 8 Phe CE2 . 16731 1 90 . 1 1 11 11 PHE CZ C 13 129.209 0.054 . 1 . . . . 8 Phe CZ . 16731 1 91 . 1 1 11 11 PHE N N 15 124.487 0.035 . 1 . . . . 8 Phe N . 16731 1 92 . 1 1 12 12 ARG H H 1 9.165 0.004 . 1 . . . . 9 Arg H . 16731 1 93 . 1 1 12 12 ARG HA H 1 4.624 0.005 . 1 . . . . 9 Arg HA . 16731 1 94 . 1 1 12 12 ARG HB2 H 1 1.813 0.010 . 2 . . . . 9 Arg HB2 . 16731 1 95 . 1 1 12 12 ARG HB3 H 1 1.788 0.007 . 2 . . . . 9 Arg HB3 . 16731 1 96 . 1 1 12 12 ARG HD2 H 1 3.416 0.006 . 2 . . . . 9 Arg HD2 . 16731 1 97 . 1 1 12 12 ARG HD3 H 1 2.957 0.016 . 2 . . . . 9 Arg HD3 . 16731 1 98 . 1 1 12 12 ARG HG2 H 1 2.019 0.016 . 2 . . . . 9 Arg HG2 . 16731 1 99 . 1 1 12 12 ARG HG3 H 1 1.966 0.019 . 2 . . . . 9 Arg HG3 . 16731 1 100 . 1 1 12 12 ARG C C 13 176.417 0.000 . 1 . . . . 9 Arg C . 16731 1 101 . 1 1 12 12 ARG CA C 13 55.251 0.146 . 1 . . . . 9 Arg CA . 16731 1 102 . 1 1 12 12 ARG CB C 13 32.130 0.128 . 1 . . . . 9 Arg CB . 16731 1 103 . 1 1 12 12 ARG CD C 13 43.880 0.017 . 1 . . . . 9 Arg CD . 16731 1 104 . 1 1 12 12 ARG CG C 13 26.929 0.002 . 1 . . . . 9 Arg CG . 16731 1 105 . 1 1 12 12 ARG N N 15 122.011 0.020 . 1 . . . . 9 Arg N . 16731 1 106 . 1 1 13 13 GLU HA H 1 4.629 0.005 . 1 . . . . 10 Glu HA . 16731 1 107 . 1 1 13 13 GLU HB2 H 1 2.129 0.008 . 2 . . . . 10 Glu HB2 . 16731 1 108 . 1 1 13 13 GLU HB3 H 1 1.958 0.002 . 2 . . . . 10 Glu HB3 . 16731 1 109 . 1 1 13 13 GLU HG2 H 1 2.314 0.017 . 2 . . . . 10 Glu HG2 . 16731 1 110 . 1 1 13 13 GLU HG3 H 1 2.272 0.025 . 2 . . . . 10 Glu HG3 . 16731 1 111 . 1 1 13 13 GLU C C 13 174.930 0.012 . 1 . . . . 10 Glu C . 16731 1 112 . 1 1 13 13 GLU CA C 13 55.280 0.105 . 1 . . . . 10 Glu CA . 16731 1 113 . 1 1 13 13 GLU CB C 13 28.005 0.127 . 1 . . . . 10 Glu CB . 16731 1 114 . 1 1 13 13 GLU CG C 13 36.131 0.002 . 1 . . . . 10 Glu CG . 16731 1 115 . 1 1 14 14 LEU H H 1 7.136 0.004 . 1 . . . . 11 Leu H . 16731 1 116 . 1 1 14 14 LEU HA H 1 4.832 0.007 . 1 . . . . 11 Leu HA . 16731 1 117 . 1 1 14 14 LEU HB2 H 1 1.708 0.004 . 2 . . . . 11 Leu HB2 . 16731 1 118 . 1 1 14 14 LEU HB3 H 1 1.382 0.010 . 2 . . . . 11 Leu HB3 . 16731 1 119 . 1 1 14 14 LEU HD11 H 1 0.969 0.015 . 2 . . . . 11 Leu HD11 . 16731 1 120 . 1 1 14 14 LEU HD12 H 1 0.969 0.015 . 2 . . . . 11 Leu HD12 . 16731 1 121 . 1 1 14 14 LEU HD13 H 1 0.969 0.015 . 2 . . . . 11 Leu HD13 . 16731 1 122 . 1 1 14 14 LEU HD21 H 1 0.757 0.011 . 2 . . . . 11 Leu HD21 . 16731 1 123 . 1 1 14 14 LEU HD22 H 1 0.757 0.011 . 2 . . . . 11 Leu HD22 . 16731 1 124 . 1 1 14 14 LEU HD23 H 1 0.757 0.011 . 2 . . . . 11 Leu HD23 . 16731 1 125 . 1 1 14 14 LEU C C 13 176.076 0.014 . 1 . . . . 11 Leu C . 16731 1 126 . 1 1 14 14 LEU CA C 13 52.873 0.115 . 1 . . . . 11 Leu CA . 16731 1 127 . 1 1 14 14 LEU CB C 13 48.003 0.089 . 1 . . . . 11 Leu CB . 16731 1 128 . 1 1 14 14 LEU CD1 C 13 23.267 0.000 . 2 . . . . 11 Leu CD1 . 16731 1 129 . 1 1 14 14 LEU CD2 C 13 26.408 0.033 . 2 . . . . 11 Leu CD2 . 16731 1 130 . 1 1 14 14 LEU N N 15 123.656 0.031 . 1 . . . . 11 Leu N . 16731 1 131 . 1 1 15 15 SER H H 1 8.412 0.007 . 1 . . . . 12 Ser H . 16731 1 132 . 1 1 15 15 SER HA H 1 4.801 0.011 . 1 . . . . 12 Ser HA . 16731 1 133 . 1 1 15 15 SER HB2 H 1 4.486 0.005 . 2 . . . . 12 Ser HB2 . 16731 1 134 . 1 1 15 15 SER HB3 H 1 4.094 0.009 . 2 . . . . 12 Ser HB3 . 16731 1 135 . 1 1 15 15 SER C C 13 174.541 0.013 . 1 . . . . 12 Ser C . 16731 1 136 . 1 1 15 15 SER CA C 13 57.387 0.118 . 1 . . . . 12 Ser CA . 16731 1 137 . 1 1 15 15 SER CB C 13 64.663 0.044 . 1 . . . . 12 Ser CB . 16731 1 138 . 1 1 15 15 SER N N 15 116.109 0.029 . 1 . . . . 12 Ser N . 16731 1 139 . 1 1 16 16 PHE H H 1 10.640 0.004 . 1 . . . . 13 Phe H . 16731 1 140 . 1 1 16 16 PHE HA H 1 4.282 0.007 . 1 . . . . 13 Phe HA . 16731 1 141 . 1 1 16 16 PHE HB2 H 1 3.437 0.008 . 2 . . . . 13 Phe HB2 . 16731 1 142 . 1 1 16 16 PHE HB3 H 1 2.917 0.009 . 2 . . . . 13 Phe HB3 . 16731 1 143 . 1 1 16 16 PHE HD1 H 1 7.012 0.009 . 3 . . . . 13 Phe HD1 . 16731 1 144 . 1 1 16 16 PHE HD2 H 1 7.012 0.009 . 3 . . . . 13 Phe HD2 . 16731 1 145 . 1 1 16 16 PHE HE1 H 1 7.230 0.011 . 3 . . . . 13 Phe HE1 . 16731 1 146 . 1 1 16 16 PHE HE2 H 1 7.230 0.011 . 3 . . . . 13 Phe HE2 . 16731 1 147 . 1 1 16 16 PHE HZ H 1 7.465 0.006 . 1 . . . . 13 Phe HZ . 16731 1 148 . 1 1 16 16 PHE C C 13 173.972 0.000 . 1 . . . . 13 Phe C . 16731 1 149 . 1 1 16 16 PHE CA C 13 64.060 0.027 . 1 . . . . 13 Phe CA . 16731 1 150 . 1 1 16 16 PHE CB C 13 37.049 0.040 . 1 . . . . 13 Phe CB . 16731 1 151 . 1 1 16 16 PHE CD1 C 13 131.843 0.070 . 3 . . . . 13 Phe CD1 . 16731 1 152 . 1 1 16 16 PHE CD2 C 13 131.843 0.070 . 3 . . . . 13 Phe CD2 . 16731 1 153 . 1 1 16 16 PHE CE1 C 13 131.199 0.020 . 3 . . . . 13 Phe CE1 . 16731 1 154 . 1 1 16 16 PHE CE2 C 13 131.199 0.020 . 3 . . . . 13 Phe CE2 . 16731 1 155 . 1 1 16 16 PHE CZ C 13 129.984 0.055 . 1 . . . . 13 Phe CZ . 16731 1 156 . 1 1 16 16 PHE N N 15 123.518 0.027 . 1 . . . . 13 Phe N . 16731 1 157 . 1 1 17 17 PRO HA H 1 4.152 0.007 . 1 . . . . 14 Pro HA . 16731 1 158 . 1 1 17 17 PRO HB2 H 1 2.413 0.003 . 2 . . . . 14 Pro HB2 . 16731 1 159 . 1 1 17 17 PRO HB3 H 1 1.900 0.006 . 2 . . . . 14 Pro HB3 . 16731 1 160 . 1 1 17 17 PRO HD2 H 1 4.288 0.003 . 2 . . . . 14 Pro HD2 . 16731 1 161 . 1 1 17 17 PRO HD3 H 1 4.126 0.011 . 2 . . . . 14 Pro HD3 . 16731 1 162 . 1 1 17 17 PRO HG2 H 1 2.262 0.003 . 2 . . . . 14 Pro HG2 . 16731 1 163 . 1 1 17 17 PRO HG3 H 1 2.160 0.009 . 2 . . . . 14 Pro HG3 . 16731 1 164 . 1 1 17 17 PRO C C 13 180.985 0.004 . 1 . . . . 14 Pro C . 16731 1 165 . 1 1 17 17 PRO CA C 13 66.069 0.022 . 1 . . . . 14 Pro CA . 16731 1 166 . 1 1 17 17 PRO CB C 13 31.167 0.063 . 1 . . . . 14 Pro CB . 16731 1 167 . 1 1 17 17 PRO CD C 13 50.168 0.024 . 1 . . . . 14 Pro CD . 16731 1 168 . 1 1 17 17 PRO CG C 13 28.819 0.019 . 1 . . . . 14 Pro CG . 16731 1 169 . 1 1 18 18 GLU H H 1 7.194 0.006 . 1 . . . . 15 Glu H . 16731 1 170 . 1 1 18 18 GLU HA H 1 4.082 0.009 . 1 . . . . 15 Glu HA . 16731 1 171 . 1 1 18 18 GLU HB2 H 1 2.304 0.009 . 2 . . . . 15 Glu HB2 . 16731 1 172 . 1 1 18 18 GLU HB3 H 1 2.076 0.008 . 2 . . . . 15 Glu HB3 . 16731 1 173 . 1 1 18 18 GLU HG2 H 1 2.394 0.007 . 1 . . . . 15 Glu HG2 . 16731 1 174 . 1 1 18 18 GLU HG3 H 1 2.394 0.007 . 1 . . . . 15 Glu HG3 . 16731 1 175 . 1 1 18 18 GLU C C 13 179.315 0.010 . 1 . . . . 15 Glu C . 16731 1 176 . 1 1 18 18 GLU CA C 13 58.836 0.090 . 1 . . . . 15 Glu CA . 16731 1 177 . 1 1 18 18 GLU CB C 13 30.709 0.087 . 1 . . . . 15 Glu CB . 16731 1 178 . 1 1 18 18 GLU CG C 13 37.101 0.077 . 1 . . . . 15 Glu CG . 16731 1 179 . 1 1 18 18 GLU N N 15 116.417 0.036 . 1 . . . . 15 Glu N . 16731 1 180 . 1 1 19 19 ALA H H 1 8.858 0.008 . 1 . . . . 16 Ala H . 16731 1 181 . 1 1 19 19 ALA HA H 1 3.898 0.007 . 1 . . . . 16 Ala HA . 16731 1 182 . 1 1 19 19 ALA HB1 H 1 1.423 0.014 . 1 . . . . 16 Ala HB1 . 16731 1 183 . 1 1 19 19 ALA HB2 H 1 1.423 0.014 . 1 . . . . 16 Ala HB2 . 16731 1 184 . 1 1 19 19 ALA HB3 H 1 1.423 0.014 . 1 . . . . 16 Ala HB3 . 16731 1 185 . 1 1 19 19 ALA C C 13 179.088 0.005 . 1 . . . . 16 Ala C . 16731 1 186 . 1 1 19 19 ALA CA C 13 55.424 0.037 . 1 . . . . 16 Ala CA . 16731 1 187 . 1 1 19 19 ALA CB C 13 19.611 0.048 . 1 . . . . 16 Ala CB . 16731 1 188 . 1 1 19 19 ALA N N 15 125.566 0.024 . 1 . . . . 16 Ala N . 16731 1 189 . 1 1 20 20 LEU H H 1 8.159 0.004 . 1 . . . . 17 Leu H . 16731 1 190 . 1 1 20 20 LEU HA H 1 3.815 0.017 . 1 . . . . 17 Leu HA . 16731 1 191 . 1 1 20 20 LEU HB2 H 1 1.512 0.005 . 2 . . . . 17 Leu HB2 . 16731 1 192 . 1 1 20 20 LEU HB3 H 1 1.409 0.015 . 2 . . . . 17 Leu HB3 . 16731 1 193 . 1 1 20 20 LEU HD11 H 1 0.687 0.009 . 2 . . . . 17 Leu HD11 . 16731 1 194 . 1 1 20 20 LEU HD12 H 1 0.687 0.009 . 2 . . . . 17 Leu HD12 . 16731 1 195 . 1 1 20 20 LEU HD13 H 1 0.687 0.009 . 2 . . . . 17 Leu HD13 . 16731 1 196 . 1 1 20 20 LEU HD21 H 1 0.678 0.011 . 2 . . . . 17 Leu HD21 . 16731 1 197 . 1 1 20 20 LEU HD22 H 1 0.678 0.011 . 2 . . . . 17 Leu HD22 . 16731 1 198 . 1 1 20 20 LEU HD23 H 1 0.678 0.011 . 2 . . . . 17 Leu HD23 . 16731 1 199 . 1 1 20 20 LEU C C 13 179.542 0.018 . 1 . . . . 17 Leu C . 16731 1 200 . 1 1 20 20 LEU CA C 13 58.036 0.039 . 1 . . . . 17 Leu CA . 16731 1 201 . 1 1 20 20 LEU CB C 13 41.739 0.085 . 1 . . . . 17 Leu CB . 16731 1 202 . 1 1 20 20 LEU CD1 C 13 25.554 0.014 . 2 . . . . 17 Leu CD1 . 16731 1 203 . 1 1 20 20 LEU CD2 C 13 24.203 0.041 . 2 . . . . 17 Leu CD2 . 16731 1 204 . 1 1 20 20 LEU N N 15 118.951 0.017 . 1 . . . . 17 Leu N . 16731 1 205 . 1 1 21 21 LYS H H 1 7.276 0.006 . 1 . . . . 18 Lys H . 16731 1 206 . 1 1 21 21 LYS HA H 1 4.260 0.006 . 1 . . . . 18 Lys HA . 16731 1 207 . 1 1 21 21 LYS HB2 H 1 2.013 0.011 . 2 . . . . 18 Lys HB2 . 16731 1 208 . 1 1 21 21 LYS HB3 H 1 1.950 0.001 . 2 . . . . 18 Lys HB3 . 16731 1 209 . 1 1 21 21 LYS HD2 H 1 1.795 0.003 . 2 . . . . 18 Lys HD2 . 16731 1 210 . 1 1 21 21 LYS HD3 H 1 1.755 0.001 . 2 . . . . 18 Lys HD3 . 16731 1 211 . 1 1 21 21 LYS HE2 H 1 2.946 0.003 . 1 . . . . 18 Lys HE2 . 16731 1 212 . 1 1 21 21 LYS HE3 H 1 2.946 0.003 . 1 . . . . 18 Lys HE3 . 16731 1 213 . 1 1 21 21 LYS HG2 H 1 1.569 0.003 . 1 . . . . 18 Lys HG2 . 16731 1 214 . 1 1 21 21 LYS HG3 H 1 1.569 0.003 . 1 . . . . 18 Lys HG3 . 16731 1 215 . 1 1 21 21 LYS C C 13 179.409 0.005 . 1 . . . . 18 Lys C . 16731 1 216 . 1 1 21 21 LYS CA C 13 58.428 0.070 . 1 . . . . 18 Lys CA . 16731 1 217 . 1 1 21 21 LYS CB C 13 31.604 0.134 . 1 . . . . 18 Lys CB . 16731 1 218 . 1 1 21 21 LYS CD C 13 28.441 0.001 . 1 . . . . 18 Lys CD . 16731 1 219 . 1 1 21 21 LYS CE C 13 41.789 0.000 . 1 . . . . 18 Lys CE . 16731 1 220 . 1 1 21 21 LYS CG C 13 24.742 0.000 . 1 . . . . 18 Lys CG . 16731 1 221 . 1 1 21 21 LYS N N 15 117.891 0.038 . 1 . . . . 18 Lys N . 16731 1 222 . 1 1 22 22 ARG H H 1 8.018 0.006 . 1 . . . . 19 Arg H . 16731 1 223 . 1 1 22 22 ARG HA H 1 4.078 0.007 . 1 . . . . 19 Arg HA . 16731 1 224 . 1 1 22 22 ARG HB2 H 1 2.132 0.004 . 2 . . . . 19 Arg HB2 . 16731 1 225 . 1 1 22 22 ARG HB3 H 1 1.970 0.013 . 2 . . . . 19 Arg HB3 . 16731 1 226 . 1 1 22 22 ARG HD2 H 1 3.276 0.007 . 2 . . . . 19 Arg HD2 . 16731 1 227 . 1 1 22 22 ARG HD3 H 1 3.128 0.006 . 2 . . . . 19 Arg HD3 . 16731 1 228 . 1 1 22 22 ARG HG2 H 1 1.986 0.006 . 2 . . . . 19 Arg HG2 . 16731 1 229 . 1 1 22 22 ARG HG3 H 1 1.755 0.011 . 2 . . . . 19 Arg HG3 . 16731 1 230 . 1 1 22 22 ARG C C 13 177.861 0.017 . 1 . . . . 19 Arg C . 16731 1 231 . 1 1 22 22 ARG CA C 13 56.953 0.076 . 1 . . . . 19 Arg CA . 16731 1 232 . 1 1 22 22 ARG CB C 13 28.295 0.023 . 1 . . . . 19 Arg CB . 16731 1 233 . 1 1 22 22 ARG CD C 13 41.397 0.018 . 1 . . . . 19 Arg CD . 16731 1 234 . 1 1 22 22 ARG CG C 13 24.648 0.015 . 1 . . . . 19 Arg CG . 16731 1 235 . 1 1 22 22 ARG N N 15 117.812 0.026 . 1 . . . . 19 Arg N . 16731 1 236 . 1 1 23 23 ALA H H 1 8.351 0.007 . 1 . . . . 20 Ala H . 16731 1 237 . 1 1 23 23 ALA HA H 1 3.873 0.011 . 1 . . . . 20 Ala HA . 16731 1 238 . 1 1 23 23 ALA HB1 H 1 1.576 0.009 . 1 . . . . 20 Ala HB1 . 16731 1 239 . 1 1 23 23 ALA HB2 H 1 1.576 0.009 . 1 . . . . 20 Ala HB2 . 16731 1 240 . 1 1 23 23 ALA HB3 H 1 1.576 0.009 . 1 . . . . 20 Ala HB3 . 16731 1 241 . 1 1 23 23 ALA C C 13 179.295 0.018 . 1 . . . . 20 Ala C . 16731 1 242 . 1 1 23 23 ALA CA C 13 56.226 0.076 . 1 . . . . 20 Ala CA . 16731 1 243 . 1 1 23 23 ALA CB C 13 16.811 0.061 . 1 . . . . 20 Ala CB . 16731 1 244 . 1 1 23 23 ALA N N 15 123.068 0.031 . 1 . . . . 20 Ala N . 16731 1 245 . 1 1 24 24 GLU H H 1 7.639 0.005 . 1 . . . . 21 Glu H . 16731 1 246 . 1 1 24 24 GLU HA H 1 4.160 0.006 . 1 . . . . 21 Glu HA . 16731 1 247 . 1 1 24 24 GLU HB2 H 1 2.541 0.006 . 1 . . . . 21 Glu HB2 . 16731 1 248 . 1 1 24 24 GLU HB3 H 1 2.541 0.006 . 1 . . . . 21 Glu HB3 . 16731 1 249 . 1 1 24 24 GLU HG2 H 1 2.340 0.007 . 2 . . . . 21 Glu HG2 . 16731 1 250 . 1 1 24 24 GLU HG3 H 1 2.216 0.025 . 2 . . . . 21 Glu HG3 . 16731 1 251 . 1 1 24 24 GLU C C 13 179.649 0.026 . 1 . . . . 21 Glu C . 16731 1 252 . 1 1 24 24 GLU CA C 13 59.522 0.086 . 1 . . . . 21 Glu CA . 16731 1 253 . 1 1 24 24 GLU CB C 13 30.292 0.150 . 1 . . . . 21 Glu CB . 16731 1 254 . 1 1 24 24 GLU CG C 13 36.025 0.006 . 1 . . . . 21 Glu CG . 16731 1 255 . 1 1 24 24 GLU N N 15 117.192 0.028 . 1 . . . . 21 Glu N . 16731 1 256 . 1 1 25 25 VAL H H 1 8.296 0.006 . 1 . . . . 22 Val H . 16731 1 257 . 1 1 25 25 VAL HA H 1 3.823 0.004 . 1 . . . . 22 Val HA . 16731 1 258 . 1 1 25 25 VAL HB H 1 2.148 0.008 . 1 . . . . 22 Val HB . 16731 1 259 . 1 1 25 25 VAL HG11 H 1 1.166 0.010 . 2 . . . . 22 Val HG11 . 16731 1 260 . 1 1 25 25 VAL HG12 H 1 1.166 0.010 . 2 . . . . 22 Val HG12 . 16731 1 261 . 1 1 25 25 VAL HG13 H 1 1.166 0.010 . 2 . . . . 22 Val HG13 . 16731 1 262 . 1 1 25 25 VAL HG21 H 1 1.044 0.017 . 2 . . . . 22 Val HG21 . 16731 1 263 . 1 1 25 25 VAL HG22 H 1 1.044 0.017 . 2 . . . . 22 Val HG22 . 16731 1 264 . 1 1 25 25 VAL HG23 H 1 1.044 0.017 . 2 . . . . 22 Val HG23 . 16731 1 265 . 1 1 25 25 VAL C C 13 178.299 0.015 . 1 . . . . 22 Val C . 16731 1 266 . 1 1 25 25 VAL CA C 13 65.935 0.072 . 1 . . . . 22 Val CA . 16731 1 267 . 1 1 25 25 VAL CB C 13 32.703 0.083 . 1 . . . . 22 Val CB . 16731 1 268 . 1 1 25 25 VAL CG1 C 13 22.225 0.031 . 2 . . . . 22 Val CG1 . 16731 1 269 . 1 1 25 25 VAL CG2 C 13 21.158 0.000 . 2 . . . . 22 Val CG2 . 16731 1 270 . 1 1 25 25 VAL N N 15 118.728 0.025 . 1 . . . . 22 Val N . 16731 1 271 . 1 1 26 26 GLU H H 1 8.680 0.005 . 1 . . . . 23 Glu H . 16731 1 272 . 1 1 26 26 GLU HA H 1 4.148 0.021 . 1 . . . . 23 Glu HA . 16731 1 273 . 1 1 26 26 GLU HB2 H 1 2.294 0.004 . 2 . . . . 23 Glu HB2 . 16731 1 274 . 1 1 26 26 GLU HB3 H 1 2.107 0.012 . 2 . . . . 23 Glu HB3 . 16731 1 275 . 1 1 26 26 GLU HG2 H 1 2.292 0.004 . 1 . . . . 23 Glu HG2 . 16731 1 276 . 1 1 26 26 GLU HG3 H 1 2.292 0.004 . 1 . . . . 23 Glu HG3 . 16731 1 277 . 1 1 26 26 GLU C C 13 175.460 0.020 . 1 . . . . 23 Glu C . 16731 1 278 . 1 1 26 26 GLU CA C 13 56.919 0.081 . 1 . . . . 23 Glu CA . 16731 1 279 . 1 1 26 26 GLU CB C 13 29.905 0.082 . 1 . . . . 23 Glu CB . 16731 1 280 . 1 1 26 26 GLU CG C 13 37.200 0.024 . 1 . . . . 23 Glu CG . 16731 1 281 . 1 1 26 26 GLU N N 15 116.920 0.034 . 1 . . . . 23 Glu N . 16731 1 282 . 1 1 27 27 ASP H H 1 7.817 0.007 . 1 . . . . 24 Asp H . 16731 1 283 . 1 1 27 27 ASP HA H 1 4.484 0.008 . 1 . . . . 24 Asp HA . 16731 1 284 . 1 1 27 27 ASP HB2 H 1 3.305 0.007 . 2 . . . . 24 Asp HB2 . 16731 1 285 . 1 1 27 27 ASP HB3 H 1 2.492 0.004 . 2 . . . . 24 Asp HB3 . 16731 1 286 . 1 1 27 27 ASP C C 13 174.404 0.011 . 1 . . . . 24 Asp C . 16731 1 287 . 1 1 27 27 ASP CA C 13 54.941 0.110 . 1 . . . . 24 Asp CA . 16731 1 288 . 1 1 27 27 ASP CB C 13 39.233 0.084 . 1 . . . . 24 Asp CB . 16731 1 289 . 1 1 27 27 ASP N N 15 120.252 0.021 . 1 . . . . 24 Asp N . 16731 1 290 . 1 1 28 28 LYS H H 1 8.441 0.009 . 1 . . . . 25 Lys H . 16731 1 291 . 1 1 28 28 LYS HA H 1 4.802 0.008 . 1 . . . . 25 Lys HA . 16731 1 292 . 1 1 28 28 LYS HB2 H 1 2.452 0.011 . 2 . . . . 25 Lys HB2 . 16731 1 293 . 1 1 28 28 LYS HB3 H 1 1.204 0.009 . 2 . . . . 25 Lys HB3 . 16731 1 294 . 1 1 28 28 LYS HD2 H 1 1.417 0.007 . 2 . . . . 25 Lys HD2 . 16731 1 295 . 1 1 28 28 LYS HD3 H 1 1.092 0.003 . 2 . . . . 25 Lys HD3 . 16731 1 296 . 1 1 28 28 LYS HE2 H 1 2.818 0.005 . 1 . . . . 25 Lys HE2 . 16731 1 297 . 1 1 28 28 LYS HE3 H 1 2.818 0.005 . 1 . . . . 25 Lys HE3 . 16731 1 298 . 1 1 28 28 LYS HG2 H 1 1.386 0.014 . 2 . . . . 25 Lys HG2 . 16731 1 299 . 1 1 28 28 LYS HG3 H 1 1.182 0.010 . 2 . . . . 25 Lys HG3 . 16731 1 300 . 1 1 28 28 LYS C C 13 176.515 0.016 . 1 . . . . 25 Lys C . 16731 1 301 . 1 1 28 28 LYS CA C 13 55.358 0.076 . 1 . . . . 25 Lys CA . 16731 1 302 . 1 1 28 28 LYS CB C 13 40.195 0.080 . 1 . . . . 25 Lys CB . 16731 1 303 . 1 1 28 28 LYS CD C 13 29.632 0.030 . 1 . . . . 25 Lys CD . 16731 1 304 . 1 1 28 28 LYS CE C 13 42.280 0.000 . 1 . . . . 25 Lys CE . 16731 1 305 . 1 1 28 28 LYS CG C 13 26.270 0.021 . 1 . . . . 25 Lys CG . 16731 1 306 . 1 1 28 28 LYS N N 15 118.504 0.031 . 1 . . . . 25 Lys N . 16731 1 307 . 1 1 29 29 LEU H H 1 8.242 0.007 . 1 . . . . 26 Leu H . 16731 1 308 . 1 1 29 29 LEU HA H 1 4.700 0.008 . 1 . . . . 26 Leu HA . 16731 1 309 . 1 1 29 29 LEU HB2 H 1 2.126 0.016 . 2 . . . . 26 Leu HB2 . 16731 1 310 . 1 1 29 29 LEU HB3 H 1 1.447 0.009 . 2 . . . . 26 Leu HB3 . 16731 1 311 . 1 1 29 29 LEU HD11 H 1 1.026 0.009 . 2 . . . . 26 Leu HD11 . 16731 1 312 . 1 1 29 29 LEU HD12 H 1 1.026 0.009 . 2 . . . . 26 Leu HD12 . 16731 1 313 . 1 1 29 29 LEU HD13 H 1 1.026 0.009 . 2 . . . . 26 Leu HD13 . 16731 1 314 . 1 1 29 29 LEU HD21 H 1 0.940 0.008 . 2 . . . . 26 Leu HD21 . 16731 1 315 . 1 1 29 29 LEU HD22 H 1 0.940 0.008 . 2 . . . . 26 Leu HD22 . 16731 1 316 . 1 1 29 29 LEU HD23 H 1 0.940 0.008 . 2 . . . . 26 Leu HD23 . 16731 1 317 . 1 1 29 29 LEU HG H 1 1.977 0.015 . 1 . . . . 26 Leu HG . 16731 1 318 . 1 1 29 29 LEU C C 13 175.942 0.011 . 1 . . . . 26 Leu C . 16731 1 319 . 1 1 29 29 LEU CA C 13 54.610 0.092 . 1 . . . . 26 Leu CA . 16731 1 320 . 1 1 29 29 LEU CB C 13 43.219 0.086 . 1 . . . . 26 Leu CB . 16731 1 321 . 1 1 29 29 LEU CD1 C 13 26.930 0.021 . 2 . . . . 26 Leu CD1 . 16731 1 322 . 1 1 29 29 LEU CD2 C 13 23.338 0.000 . 2 . . . . 26 Leu CD2 . 16731 1 323 . 1 1 29 29 LEU CG C 13 27.330 0.032 . 1 . . . . 26 Leu CG . 16731 1 324 . 1 1 29 29 LEU N N 15 117.140 0.021 . 1 . . . . 26 Leu N . 16731 1 325 . 1 1 30 30 LEU H H 1 9.309 0.003 . 1 . . . . 27 Leu H . 16731 1 326 . 1 1 30 30 LEU HA H 1 4.965 0.007 . 1 . . . . 27 Leu HA . 16731 1 327 . 1 1 30 30 LEU HB2 H 1 1.844 0.008 . 2 . . . . 27 Leu HB2 . 16731 1 328 . 1 1 30 30 LEU HB3 H 1 1.058 0.009 . 2 . . . . 27 Leu HB3 . 16731 1 329 . 1 1 30 30 LEU HD11 H 1 0.765 0.008 . 2 . . . . 27 Leu HD11 . 16731 1 330 . 1 1 30 30 LEU HD12 H 1 0.765 0.008 . 2 . . . . 27 Leu HD12 . 16731 1 331 . 1 1 30 30 LEU HD13 H 1 0.765 0.008 . 2 . . . . 27 Leu HD13 . 16731 1 332 . 1 1 30 30 LEU HD21 H 1 0.496 0.008 . 2 . . . . 27 Leu HD21 . 16731 1 333 . 1 1 30 30 LEU HD22 H 1 0.496 0.008 . 2 . . . . 27 Leu HD22 . 16731 1 334 . 1 1 30 30 LEU HD23 H 1 0.496 0.008 . 2 . . . . 27 Leu HD23 . 16731 1 335 . 1 1 30 30 LEU HG H 1 1.324 0.009 . 1 . . . . 27 Leu HG . 16731 1 336 . 1 1 30 30 LEU C C 13 175.109 0.013 . 1 . . . . 27 Leu C . 16731 1 337 . 1 1 30 30 LEU CA C 13 54.070 0.043 . 1 . . . . 27 Leu CA . 16731 1 338 . 1 1 30 30 LEU CB C 13 44.159 0.057 . 1 . . . . 27 Leu CB . 16731 1 339 . 1 1 30 30 LEU CD1 C 13 25.587 0.023 . 2 . . . . 27 Leu CD1 . 16731 1 340 . 1 1 30 30 LEU CD2 C 13 28.027 0.020 . 2 . . . . 27 Leu CD2 . 16731 1 341 . 1 1 30 30 LEU CG C 13 27.481 0.000 . 1 . . . . 27 Leu CG . 16731 1 342 . 1 1 30 30 LEU N N 15 121.968 0.019 . 1 . . . . 27 Leu N . 16731 1 343 . 1 1 31 31 PHE H H 1 9.153 0.005 . 1 . . . . 28 Phe H . 16731 1 344 . 1 1 31 31 PHE HA H 1 5.216 0.012 . 1 . . . . 28 Phe HA . 16731 1 345 . 1 1 31 31 PHE HB2 H 1 3.254 0.010 . 2 . . . . 28 Phe HB2 . 16731 1 346 . 1 1 31 31 PHE HB3 H 1 2.458 0.007 . 2 . . . . 28 Phe HB3 . 16731 1 347 . 1 1 31 31 PHE HD1 H 1 7.073 0.011 . 3 . . . . 28 Phe HD1 . 16731 1 348 . 1 1 31 31 PHE HD2 H 1 7.073 0.011 . 3 . . . . 28 Phe HD2 . 16731 1 349 . 1 1 31 31 PHE HE1 H 1 6.860 0.010 . 3 . . . . 28 Phe HE1 . 16731 1 350 . 1 1 31 31 PHE HE2 H 1 6.860 0.010 . 3 . . . . 28 Phe HE2 . 16731 1 351 . 1 1 31 31 PHE HZ H 1 7.149 0.007 . 1 . . . . 28 Phe HZ . 16731 1 352 . 1 1 31 31 PHE C C 13 173.174 0.009 . 1 . . . . 28 Phe C . 16731 1 353 . 1 1 31 31 PHE CA C 13 54.102 0.104 . 1 . . . . 28 Phe CA . 16731 1 354 . 1 1 31 31 PHE CB C 13 39.468 0.046 . 1 . . . . 28 Phe CB . 16731 1 355 . 1 1 31 31 PHE CD1 C 13 133.964 0.049 . 3 . . . . 28 Phe CD1 . 16731 1 356 . 1 1 31 31 PHE CD2 C 13 133.964 0.049 . 3 . . . . 28 Phe CD2 . 16731 1 357 . 1 1 31 31 PHE CE1 C 13 129.362 0.021 . 3 . . . . 28 Phe CE1 . 16731 1 358 . 1 1 31 31 PHE CE2 C 13 129.362 0.021 . 3 . . . . 28 Phe CE2 . 16731 1 359 . 1 1 31 31 PHE CZ C 13 127.971 0.051 . 1 . . . . 28 Phe CZ . 16731 1 360 . 1 1 31 31 PHE N N 15 128.227 0.025 . 1 . . . . 28 Phe N . 16731 1 361 . 1 1 32 32 VAL H H 1 8.674 0.005 . 1 . . . . 29 Val H . 16731 1 362 . 1 1 32 32 VAL HA H 1 4.434 0.009 . 1 . . . . 29 Val HA . 16731 1 363 . 1 1 32 32 VAL HB H 1 1.676 0.009 . 1 . . . . 29 Val HB . 16731 1 364 . 1 1 32 32 VAL HG11 H 1 0.664 0.013 . 2 . . . . 29 Val HG11 . 16731 1 365 . 1 1 32 32 VAL HG12 H 1 0.664 0.013 . 2 . . . . 29 Val HG12 . 16731 1 366 . 1 1 32 32 VAL HG13 H 1 0.664 0.013 . 2 . . . . 29 Val HG13 . 16731 1 367 . 1 1 32 32 VAL HG21 H 1 0.740 0.013 . 2 . . . . 29 Val HG21 . 16731 1 368 . 1 1 32 32 VAL HG22 H 1 0.740 0.013 . 2 . . . . 29 Val HG22 . 16731 1 369 . 1 1 32 32 VAL HG23 H 1 0.740 0.013 . 2 . . . . 29 Val HG23 . 16731 1 370 . 1 1 32 32 VAL C C 13 174.139 0.013 . 1 . . . . 29 Val C . 16731 1 371 . 1 1 32 32 VAL CA C 13 59.777 0.045 . 1 . . . . 29 Val CA . 16731 1 372 . 1 1 32 32 VAL CB C 13 34.075 0.027 . 1 . . . . 29 Val CB . 16731 1 373 . 1 1 32 32 VAL CG1 C 13 23.264 0.000 . 2 . . . . 29 Val CG1 . 16731 1 374 . 1 1 32 32 VAL CG2 C 13 21.875 0.031 . 2 . . . . 29 Val CG2 . 16731 1 375 . 1 1 32 32 VAL N N 15 126.405 0.035 . 1 . . . . 29 Val N . 16731 1 376 . 1 1 33 33 ASP H H 1 8.231 0.011 . 1 . . . . 30 Asp H . 16731 1 377 . 1 1 33 33 ASP HA H 1 4.685 0.010 . 1 . . . . 30 Asp HA . 16731 1 378 . 1 1 33 33 ASP HB2 H 1 2.661 0.024 . 1 . . . . 30 Asp HB2 . 16731 1 379 . 1 1 33 33 ASP HB3 H 1 2.661 0.024 . 1 . . . . 30 Asp HB3 . 16731 1 380 . 1 1 33 33 ASP C C 13 175.065 0.016 . 1 . . . . 30 Asp C . 16731 1 381 . 1 1 33 33 ASP CA C 13 52.890 0.112 . 1 . . . . 30 Asp CA . 16731 1 382 . 1 1 33 33 ASP CB C 13 41.033 0.006 . 1 . . . . 30 Asp CB . 16731 1 383 . 1 1 33 33 ASP N N 15 126.084 0.117 . 1 . . . . 30 Asp N . 16731 1 384 . 1 1 34 34 CYS H H 1 8.520 0.018 . 1 . . . . 31 Cys H . 16731 1 385 . 1 1 34 34 CYS HA H 1 5.014 0.007 . 1 . . . . 31 Cys HA . 16731 1 386 . 1 1 34 34 CYS HB2 H 1 3.739 0.005 . 2 . . . . 31 Cys HB2 . 16731 1 387 . 1 1 34 34 CYS HB3 H 1 2.896 0.012 . 2 . . . . 31 Cys HB3 . 16731 1 388 . 1 1 34 34 CYS C C 13 174.134 0.014 . 1 . . . . 31 Cys C . 16731 1 389 . 1 1 34 34 CYS CA C 13 59.117 0.061 . 1 . . . . 31 Cys CA . 16731 1 390 . 1 1 34 34 CYS CB C 13 28.066 0.094 . 1 . . . . 31 Cys CB . 16731 1 391 . 1 1 34 34 CYS N N 15 125.416 0.088 . 1 . . . . 31 Cys N . 16731 1 392 . 1 1 35 35 PHE H H 1 8.317 0.011 . 1 . . . . 32 Phe H . 16731 1 393 . 1 1 35 35 PHE HA H 1 5.471 0.006 . 1 . . . . 32 Phe HA . 16731 1 394 . 1 1 35 35 PHE HB2 H 1 3.006 0.006 . 1 . . . . 32 Phe HB2 . 16731 1 395 . 1 1 35 35 PHE HB3 H 1 3.006 0.006 . 1 . . . . 32 Phe HB3 . 16731 1 396 . 1 1 35 35 PHE HD1 H 1 6.846 0.013 . 3 . . . . 32 Phe HD1 . 16731 1 397 . 1 1 35 35 PHE HD2 H 1 6.846 0.013 . 3 . . . . 32 Phe HD2 . 16731 1 398 . 1 1 35 35 PHE HE1 H 1 6.922 0.013 . 3 . . . . 32 Phe HE1 . 16731 1 399 . 1 1 35 35 PHE HE2 H 1 6.922 0.013 . 3 . . . . 32 Phe HE2 . 16731 1 400 . 1 1 35 35 PHE HZ H 1 7.222 0.009 . 1 . . . . 32 Phe HZ . 16731 1 401 . 1 1 35 35 PHE C C 13 172.874 0.035 . 1 . . . . 32 Phe C . 16731 1 402 . 1 1 35 35 PHE CA C 13 54.844 0.101 . 1 . . . . 32 Phe CA . 16731 1 403 . 1 1 35 35 PHE CB C 13 44.343 0.065 . 1 . . . . 32 Phe CB . 16731 1 404 . 1 1 35 35 PHE CD1 C 13 132.200 0.028 . 3 . . . . 32 Phe CD1 . 16731 1 405 . 1 1 35 35 PHE CD2 C 13 132.200 0.028 . 3 . . . . 32 Phe CD2 . 16731 1 406 . 1 1 35 35 PHE CE1 C 13 130.964 0.032 . 3 . . . . 32 Phe CE1 . 16731 1 407 . 1 1 35 35 PHE CE2 C 13 130.964 0.032 . 3 . . . . 32 Phe CE2 . 16731 1 408 . 1 1 35 35 PHE CZ C 13 130.063 0.014 . 1 . . . . 32 Phe CZ . 16731 1 409 . 1 1 35 35 PHE N N 15 122.848 0.039 . 1 . . . . 32 Phe N . 16731 1 410 . 1 1 36 36 THR H H 1 6.718 0.004 . 1 . . . . 33 Thr H . 16731 1 411 . 1 1 36 36 THR HA H 1 4.154 0.004 . 1 . . . . 33 Thr HA . 16731 1 412 . 1 1 36 36 THR HB H 1 3.285 0.009 . 1 . . . . 33 Thr HB . 16731 1 413 . 1 1 36 36 THR HG21 H 1 -0.098 0.004 . 1 . . . . 33 Thr HG21 . 16731 1 414 . 1 1 36 36 THR HG22 H 1 -0.098 0.004 . 1 . . . . 33 Thr HG22 . 16731 1 415 . 1 1 36 36 THR HG23 H 1 -0.098 0.004 . 1 . . . . 33 Thr HG23 . 16731 1 416 . 1 1 36 36 THR C C 13 176.508 0.011 . 1 . . . . 33 Thr C . 16731 1 417 . 1 1 36 36 THR CA C 13 58.641 0.083 . 1 . . . . 33 Thr CA . 16731 1 418 . 1 1 36 36 THR CB C 13 72.555 0.158 . 1 . . . . 33 Thr CB . 16731 1 419 . 1 1 36 36 THR CG2 C 13 21.187 0.011 . 1 . . . . 33 Thr CG2 . 16731 1 420 . 1 1 36 36 THR N N 15 105.351 0.037 . 1 . . . . 33 Thr N . 16731 1 421 . 1 1 37 37 THR H H 1 9.677 0.011 . 1 . . . . 34 Thr H . 16731 1 422 . 1 1 37 37 THR HA H 1 4.015 0.007 . 1 . . . . 34 Thr HA . 16731 1 423 . 1 1 37 37 THR HB H 1 4.391 0.004 . 1 . . . . 34 Thr HB . 16731 1 424 . 1 1 37 37 THR HG21 H 1 1.439 0.005 . 1 . . . . 34 Thr HG21 . 16731 1 425 . 1 1 37 37 THR HG22 H 1 1.439 0.005 . 1 . . . . 34 Thr HG22 . 16731 1 426 . 1 1 37 37 THR HG23 H 1 1.439 0.005 . 1 . . . . 34 Thr HG23 . 16731 1 427 . 1 1 37 37 THR C C 13 174.988 0.016 . 1 . . . . 34 Thr C . 16731 1 428 . 1 1 37 37 THR CA C 13 64.350 0.070 . 1 . . . . 34 Thr CA . 16731 1 429 . 1 1 37 37 THR CB C 13 69.323 0.122 . 1 . . . . 34 Thr CB . 16731 1 430 . 1 1 37 37 THR CG2 C 13 22.107 0.012 . 1 . . . . 34 Thr CG2 . 16731 1 431 . 1 1 37 37 THR N N 15 113.346 0.038 . 1 . . . . 34 Thr N . 16731 1 432 . 1 1 38 38 TRP H H 1 6.590 0.004 . 1 . . . . 35 Trp H . 16731 1 433 . 1 1 38 38 TRP HA H 1 4.753 0.003 . 1 . . . . 35 Trp HA . 16731 1 434 . 1 1 38 38 TRP HB2 H 1 3.654 0.005 . 2 . . . . 35 Trp HB2 . 16731 1 435 . 1 1 38 38 TRP HB3 H 1 3.168 0.006 . 2 . . . . 35 Trp HB3 . 16731 1 436 . 1 1 38 38 TRP HD1 H 1 7.337 0.013 . 1 . . . . 35 Trp HD1 . 16731 1 437 . 1 1 38 38 TRP HE1 H 1 11.759 0.000 . 1 . . . . 35 Trp HE1 . 16731 1 438 . 1 1 38 38 TRP HE3 H 1 7.437 0.017 . 1 . . . . 35 Trp HE3 . 16731 1 439 . 1 1 38 38 TRP HH2 H 1 7.335 0.021 . 1 . . . . 35 Trp HH2 . 16731 1 440 . 1 1 38 38 TRP HZ2 H 1 7.620 0.004 . 1 . . . . 35 Trp HZ2 . 16731 1 441 . 1 1 38 38 TRP HZ3 H 1 7.507 0.006 . 1 . . . . 35 Trp HZ3 . 16731 1 442 . 1 1 38 38 TRP C C 13 176.280 0.018 . 1 . . . . 35 Trp C . 16731 1 443 . 1 1 38 38 TRP CA C 13 53.764 0.102 . 1 . . . . 35 Trp CA . 16731 1 444 . 1 1 38 38 TRP CB C 13 29.940 0.094 . 1 . . . . 35 Trp CB . 16731 1 445 . 1 1 38 38 TRP CD1 C 13 129.234 0.033 . 1 . . . . 35 Trp CD1 . 16731 1 446 . 1 1 38 38 TRP CE3 C 13 121.818 0.128 . 1 . . . . 35 Trp CE3 . 16731 1 447 . 1 1 38 38 TRP CH2 C 13 122.198 0.070 . 1 . . . . 35 Trp CH2 . 16731 1 448 . 1 1 38 38 TRP CZ2 C 13 115.067 0.038 . 1 . . . . 35 Trp CZ2 . 16731 1 449 . 1 1 38 38 TRP CZ3 C 13 125.418 0.085 . 1 . . . . 35 Trp CZ3 . 16731 1 450 . 1 1 38 38 TRP N N 15 114.396 0.038 . 1 . . . . 35 Trp N . 16731 1 451 . 1 1 38 38 TRP NE1 N 15 135.063 0.000 . 1 . . . . 35 Trp NE1 . 16731 1 452 . 1 1 39 39 CYS H H 1 6.156 0.004 . 1 . . . . 36 Cys H . 16731 1 453 . 1 1 39 39 CYS HA H 1 4.405 0.010 . 1 . . . . 36 Cys HA . 16731 1 454 . 1 1 39 39 CYS HB2 H 1 2.239 0.009 . 2 . . . . 36 Cys HB2 . 16731 1 455 . 1 1 39 39 CYS HB3 H 1 1.716 0.013 . 2 . . . . 36 Cys HB3 . 16731 1 456 . 1 1 39 39 CYS C C 13 176.286 0.000 . 1 . . . . 36 Cys C . 16731 1 457 . 1 1 39 39 CYS CA C 13 59.640 0.064 . 1 . . . . 36 Cys CA . 16731 1 458 . 1 1 39 39 CYS CB C 13 27.178 0.030 . 1 . . . . 36 Cys CB . 16731 1 459 . 1 1 39 39 CYS N N 15 124.159 0.137 . 1 . . . . 36 Cys N . 16731 1 460 . 1 1 40 40 GLY HA2 H 1 3.957 0.004 . 2 . . . . 37 Gly HA2 . 16731 1 461 . 1 1 40 40 GLY HA3 H 1 4.299 0.004 . 2 . . . . 37 Gly HA3 . 16731 1 462 . 1 1 40 40 GLY CA C 13 48.980 0.040 . 1 . . . . 37 Gly CA . 16731 1 463 . 1 1 41 41 PRO HA H 1 4.313 0.013 . 1 . . . . 38 Pro HA . 16731 1 464 . 1 1 41 41 PRO HB2 H 1 2.447 0.008 . 2 . . . . 38 Pro HB2 . 16731 1 465 . 1 1 41 41 PRO HB3 H 1 1.853 0.003 . 2 . . . . 38 Pro HB3 . 16731 1 466 . 1 1 41 41 PRO HD2 H 1 4.776 0.009 . 2 . . . . 38 Pro HD2 . 16731 1 467 . 1 1 41 41 PRO HD3 H 1 3.734 0.008 . 2 . . . . 38 Pro HD3 . 16731 1 468 . 1 1 41 41 PRO HG2 H 1 2.317 0.005 . 2 . . . . 38 Pro HG2 . 16731 1 469 . 1 1 41 41 PRO HG3 H 1 2.056 0.004 . 2 . . . . 38 Pro HG3 . 16731 1 470 . 1 1 41 41 PRO C C 13 178.519 0.000 . 1 . . . . 38 Pro C . 16731 1 471 . 1 1 41 41 PRO CA C 13 65.958 0.053 . 1 . . . . 38 Pro CA . 16731 1 472 . 1 1 41 41 PRO CB C 13 32.665 0.020 . 1 . . . . 38 Pro CB . 16731 1 473 . 1 1 41 41 PRO CD C 13 51.671 0.027 . 1 . . . . 38 Pro CD . 16731 1 474 . 1 1 41 41 PRO CG C 13 28.025 0.029 . 1 . . . . 38 Pro CG . 16731 1 475 . 1 1 42 42 CYS H H 1 8.052 0.021 . 1 . . . . 39 Cys H . 16731 1 476 . 1 1 42 42 CYS HA H 1 4.018 0.009 . 1 . . . . 39 Cys HA . 16731 1 477 . 1 1 42 42 CYS HB2 H 1 3.381 0.026 . 2 . . . . 39 Cys HB2 . 16731 1 478 . 1 1 42 42 CYS HB3 H 1 3.151 0.015 . 2 . . . . 39 Cys HB3 . 16731 1 479 . 1 1 42 42 CYS C C 13 177.068 0.028 . 1 . . . . 39 Cys C . 16731 1 480 . 1 1 42 42 CYS CA C 13 64.369 0.066 . 1 . . . . 39 Cys CA . 16731 1 481 . 1 1 42 42 CYS CB C 13 28.234 0.139 . 1 . . . . 39 Cys CB . 16731 1 482 . 1 1 42 42 CYS N N 15 116.649 0.188 . 1 . . . . 39 Cys N . 16731 1 483 . 1 1 43 43 LYS H H 1 7.718 0.005 . 1 . . . . 40 Lys H . 16731 1 484 . 1 1 43 43 LYS HA H 1 4.050 0.006 . 1 . . . . 40 Lys HA . 16731 1 485 . 1 1 43 43 LYS HB2 H 1 2.027 0.001 . 2 . . . . 40 Lys HB2 . 16731 1 486 . 1 1 43 43 LYS HB3 H 1 1.876 0.002 . 2 . . . . 40 Lys HB3 . 16731 1 487 . 1 1 43 43 LYS HD2 H 1 1.675 0.003 . 1 . . . . 40 Lys HD2 . 16731 1 488 . 1 1 43 43 LYS HD3 H 1 1.675 0.003 . 1 . . . . 40 Lys HD3 . 16731 1 489 . 1 1 43 43 LYS HE2 H 1 2.963 0.004 . 1 . . . . 40 Lys HE2 . 16731 1 490 . 1 1 43 43 LYS HE3 H 1 2.963 0.004 . 1 . . . . 40 Lys HE3 . 16731 1 491 . 1 1 43 43 LYS HG2 H 1 1.559 0.012 . 2 . . . . 40 Lys HG2 . 16731 1 492 . 1 1 43 43 LYS HG3 H 1 1.398 0.005 . 2 . . . . 40 Lys HG3 . 16731 1 493 . 1 1 43 43 LYS C C 13 178.441 0.014 . 1 . . . . 40 Lys C . 16731 1 494 . 1 1 43 43 LYS CA C 13 59.188 0.142 . 1 . . . . 40 Lys CA . 16731 1 495 . 1 1 43 43 LYS CB C 13 32.120 0.121 . 1 . . . . 40 Lys CB . 16731 1 496 . 1 1 43 43 LYS CD C 13 29.589 0.000 . 1 . . . . 40 Lys CD . 16731 1 497 . 1 1 43 43 LYS CE C 13 41.984 0.000 . 1 . . . . 40 Lys CE . 16731 1 498 . 1 1 43 43 LYS CG C 13 25.477 0.004 . 1 . . . . 40 Lys CG . 16731 1 499 . 1 1 43 43 LYS N N 15 120.987 0.044 . 1 . . . . 40 Lys N . 16731 1 500 . 1 1 44 44 ARG H H 1 7.570 0.009 . 1 . . . . 41 Arg H . 16731 1 501 . 1 1 44 44 ARG HA H 1 4.074 0.008 . 1 . . . . 41 Arg HA . 16731 1 502 . 1 1 44 44 ARG HB2 H 1 1.917 0.013 . 2 . . . . 41 Arg HB2 . 16731 1 503 . 1 1 44 44 ARG HB3 H 1 1.831 0.001 . 2 . . . . 41 Arg HB3 . 16731 1 504 . 1 1 44 44 ARG HD2 H 1 3.222 0.014 . 2 . . . . 41 Arg HD2 . 16731 1 505 . 1 1 44 44 ARG HD3 H 1 3.150 0.017 . 2 . . . . 41 Arg HD3 . 16731 1 506 . 1 1 44 44 ARG HG2 H 1 1.665 0.013 . 2 . . . . 41 Arg HG2 . 16731 1 507 . 1 1 44 44 ARG HG3 H 1 1.527 0.011 . 2 . . . . 41 Arg HG3 . 16731 1 508 . 1 1 44 44 ARG C C 13 179.407 0.016 . 1 . . . . 41 Arg C . 16731 1 509 . 1 1 44 44 ARG CA C 13 59.412 0.084 . 1 . . . . 41 Arg CA . 16731 1 510 . 1 1 44 44 ARG CB C 13 29.656 0.109 . 1 . . . . 41 Arg CB . 16731 1 511 . 1 1 44 44 ARG CD C 13 43.331 0.026 . 1 . . . . 41 Arg CD . 16731 1 512 . 1 1 44 44 ARG CG C 13 27.843 0.003 . 1 . . . . 41 Arg CG . 16731 1 513 . 1 1 44 44 ARG N N 15 119.616 0.031 . 1 . . . . 41 Arg N . 16731 1 514 . 1 1 45 45 LEU H H 1 7.678 0.011 . 1 . . . . 42 Leu H . 16731 1 515 . 1 1 45 45 LEU HA H 1 3.684 0.007 . 1 . . . . 42 Leu HA . 16731 1 516 . 1 1 45 45 LEU HB2 H 1 1.586 0.006 . 2 . . . . 42 Leu HB2 . 16731 1 517 . 1 1 45 45 LEU HB3 H 1 0.638 0.011 . 2 . . . . 42 Leu HB3 . 16731 1 518 . 1 1 45 45 LEU HD11 H 1 0.903 0.013 . 2 . . . . 42 Leu HD11 . 16731 1 519 . 1 1 45 45 LEU HD12 H 1 0.903 0.013 . 2 . . . . 42 Leu HD12 . 16731 1 520 . 1 1 45 45 LEU HD13 H 1 0.903 0.013 . 2 . . . . 42 Leu HD13 . 16731 1 521 . 1 1 45 45 LEU HD21 H 1 0.807 0.007 . 2 . . . . 42 Leu HD21 . 16731 1 522 . 1 1 45 45 LEU HD22 H 1 0.807 0.007 . 2 . . . . 42 Leu HD22 . 16731 1 523 . 1 1 45 45 LEU HD23 H 1 0.807 0.007 . 2 . . . . 42 Leu HD23 . 16731 1 524 . 1 1 45 45 LEU HG H 1 1.342 0.006 . 1 . . . . 42 Leu HG . 16731 1 525 . 1 1 45 45 LEU C C 13 177.090 0.015 . 1 . . . . 42 Leu C . 16731 1 526 . 1 1 45 45 LEU CA C 13 58.137 0.131 . 1 . . . . 42 Leu CA . 16731 1 527 . 1 1 45 45 LEU CB C 13 40.934 0.060 . 1 . . . . 42 Leu CB . 16731 1 528 . 1 1 45 45 LEU CD1 C 13 26.516 0.036 . 2 . . . . 42 Leu CD1 . 16731 1 529 . 1 1 45 45 LEU CD2 C 13 24.568 0.044 . 2 . . . . 42 Leu CD2 . 16731 1 530 . 1 1 45 45 LEU CG C 13 26.433 0.000 . 1 . . . . 42 Leu CG . 16731 1 531 . 1 1 45 45 LEU N N 15 118.941 0.119 . 1 . . . . 42 Leu N . 16731 1 532 . 1 1 46 46 SER H H 1 7.574 0.006 . 1 . . . . 43 Ser H . 16731 1 533 . 1 1 46 46 SER HA H 1 4.100 0.009 . 1 . . . . 43 Ser HA . 16731 1 534 . 1 1 46 46 SER HB2 H 1 3.870 0.004 . 2 . . . . 43 Ser HB2 . 16731 1 535 . 1 1 46 46 SER HB3 H 1 3.782 0.006 . 2 . . . . 43 Ser HB3 . 16731 1 536 . 1 1 46 46 SER C C 13 176.295 0.013 . 1 . . . . 43 Ser C . 16731 1 537 . 1 1 46 46 SER CA C 13 61.632 0.125 . 1 . . . . 43 Ser CA . 16731 1 538 . 1 1 46 46 SER CB C 13 63.156 0.076 . 1 . . . . 43 Ser CB . 16731 1 539 . 1 1 46 46 SER N N 15 110.296 0.021 . 1 . . . . 43 Ser N . 16731 1 540 . 1 1 47 47 LYS H H 1 8.296 0.008 . 1 . . . . 44 Lys H . 16731 1 541 . 1 1 47 47 LYS HA H 1 4.255 0.005 . 1 . . . . 44 Lys HA . 16731 1 542 . 1 1 47 47 LYS HB2 H 1 1.883 0.007 . 1 . . . . 44 Lys HB2 . 16731 1 543 . 1 1 47 47 LYS HB3 H 1 1.883 0.007 . 1 . . . . 44 Lys HB3 . 16731 1 544 . 1 1 47 47 LYS HD2 H 1 1.639 0.012 . 1 . . . . 44 Lys HD2 . 16731 1 545 . 1 1 47 47 LYS HD3 H 1 1.639 0.012 . 1 . . . . 44 Lys HD3 . 16731 1 546 . 1 1 47 47 LYS HE2 H 1 2.961 0.000 . 1 . . . . 44 Lys HE2 . 16731 1 547 . 1 1 47 47 LYS HE3 H 1 2.961 0.000 . 1 . . . . 44 Lys HE3 . 16731 1 548 . 1 1 47 47 LYS HG2 H 1 1.585 0.020 . 2 . . . . 44 Lys HG2 . 16731 1 549 . 1 1 47 47 LYS HG3 H 1 1.436 0.016 . 2 . . . . 44 Lys HG3 . 16731 1 550 . 1 1 47 47 LYS C C 13 176.860 0.013 . 1 . . . . 44 Lys C . 16731 1 551 . 1 1 47 47 LYS CA C 13 57.776 0.103 . 1 . . . . 44 Lys CA . 16731 1 552 . 1 1 47 47 LYS CB C 13 33.740 0.148 . 1 . . . . 44 Lys CB . 16731 1 553 . 1 1 47 47 LYS CD C 13 28.913 0.000 . 1 . . . . 44 Lys CD . 16731 1 554 . 1 1 47 47 LYS CE C 13 41.883 0.000 . 1 . . . . 44 Lys CE . 16731 1 555 . 1 1 47 47 LYS CG C 13 25.521 0.004 . 1 . . . . 44 Lys CG . 16731 1 556 . 1 1 47 47 LYS N N 15 116.121 0.030 . 1 . . . . 44 Lys N . 16731 1 557 . 1 1 48 48 VAL H H 1 7.742 0.004 . 1 . . . . 45 Val H . 16731 1 558 . 1 1 48 48 VAL HA H 1 4.205 0.005 . 1 . . . . 45 Val HA . 16731 1 559 . 1 1 48 48 VAL HB H 1 2.318 0.010 . 1 . . . . 45 Val HB . 16731 1 560 . 1 1 48 48 VAL HG11 H 1 0.973 0.011 . 1 . . . . 45 Val HG11 . 16731 1 561 . 1 1 48 48 VAL HG12 H 1 0.973 0.011 . 1 . . . . 45 Val HG12 . 16731 1 562 . 1 1 48 48 VAL HG13 H 1 0.973 0.011 . 1 . . . . 45 Val HG13 . 16731 1 563 . 1 1 48 48 VAL HG21 H 1 0.973 0.011 . 1 . . . . 45 Val HG21 . 16731 1 564 . 1 1 48 48 VAL HG22 H 1 0.973 0.011 . 1 . . . . 45 Val HG22 . 16731 1 565 . 1 1 48 48 VAL HG23 H 1 0.973 0.011 . 1 . . . . 45 Val HG23 . 16731 1 566 . 1 1 48 48 VAL C C 13 177.969 0.015 . 1 . . . . 45 Val C . 16731 1 567 . 1 1 48 48 VAL CA C 13 64.502 0.095 . 1 . . . . 45 Val CA . 16731 1 568 . 1 1 48 48 VAL CB C 13 34.039 0.054 . 1 . . . . 45 Val CB . 16731 1 569 . 1 1 48 48 VAL CG1 C 13 21.667 0.000 . 2 . . . . 45 Val CG1 . 16731 1 570 . 1 1 48 48 VAL CG2 C 13 21.042 0.000 . 2 . . . . 45 Val CG2 . 16731 1 571 . 1 1 48 48 VAL N N 15 115.752 0.040 . 1 . . . . 45 Val N . 16731 1 572 . 1 1 49 49 VAL H H 1 7.555 0.006 . 1 . . . . 46 Val H . 16731 1 573 . 1 1 49 49 VAL HA H 1 3.699 0.009 . 1 . . . . 46 Val HA . 16731 1 574 . 1 1 49 49 VAL HB H 1 2.156 0.011 . 1 . . . . 46 Val HB . 16731 1 575 . 1 1 49 49 VAL HG11 H 1 1.199 0.011 . 2 . . . . 46 Val HG11 . 16731 1 576 . 1 1 49 49 VAL HG12 H 1 1.199 0.011 . 2 . . . . 46 Val HG12 . 16731 1 577 . 1 1 49 49 VAL HG13 H 1 1.199 0.011 . 2 . . . . 46 Val HG13 . 16731 1 578 . 1 1 49 49 VAL HG21 H 1 1.048 0.009 . 2 . . . . 46 Val HG21 . 16731 1 579 . 1 1 49 49 VAL HG22 H 1 1.048 0.009 . 2 . . . . 46 Val HG22 . 16731 1 580 . 1 1 49 49 VAL HG23 H 1 1.048 0.009 . 2 . . . . 46 Val HG23 . 16731 1 581 . 1 1 49 49 VAL C C 13 178.106 0.023 . 1 . . . . 46 Val C . 16731 1 582 . 1 1 49 49 VAL CA C 13 68.247 0.041 . 1 . . . . 46 Val CA . 16731 1 583 . 1 1 49 49 VAL CB C 13 31.822 0.101 . 1 . . . . 46 Val CB . 16731 1 584 . 1 1 49 49 VAL CG1 C 13 22.152 0.054 . 2 . . . . 46 Val CG1 . 16731 1 585 . 1 1 49 49 VAL CG2 C 13 21.912 0.051 . 2 . . . . 46 Val CG2 . 16731 1 586 . 1 1 49 49 VAL N N 15 122.587 0.029 . 1 . . . . 46 Val N . 16731 1 587 . 1 1 50 50 PHE H H 1 8.994 0.006 . 1 . . . . 47 Phe H . 16731 1 588 . 1 1 50 50 PHE HA H 1 4.596 0.006 . 1 . . . . 47 Phe HA . 16731 1 589 . 1 1 50 50 PHE HB2 H 1 3.461 0.008 . 1 . . . . 47 Phe HB2 . 16731 1 590 . 1 1 50 50 PHE HB3 H 1 3.461 0.008 . 1 . . . . 47 Phe HB3 . 16731 1 591 . 1 1 50 50 PHE HD1 H 1 7.066 0.012 . 3 . . . . 47 Phe HD1 . 16731 1 592 . 1 1 50 50 PHE HD2 H 1 7.066 0.012 . 3 . . . . 47 Phe HD2 . 16731 1 593 . 1 1 50 50 PHE HE1 H 1 7.263 0.017 . 3 . . . . 47 Phe HE1 . 16731 1 594 . 1 1 50 50 PHE HE2 H 1 7.263 0.017 . 3 . . . . 47 Phe HE2 . 16731 1 595 . 1 1 50 50 PHE HZ H 1 6.841 0.013 . 1 . . . . 47 Phe HZ . 16731 1 596 . 1 1 50 50 PHE C C 13 174.983 0.017 . 1 . . . . 47 Phe C . 16731 1 597 . 1 1 50 50 PHE CA C 13 54.665 0.079 . 1 . . . . 47 Phe CA . 16731 1 598 . 1 1 50 50 PHE CB C 13 36.836 0.087 . 1 . . . . 47 Phe CB . 16731 1 599 . 1 1 50 50 PHE CD1 C 13 129.797 0.043 . 3 . . . . 47 Phe CD1 . 16731 1 600 . 1 1 50 50 PHE CD2 C 13 129.797 0.043 . 3 . . . . 47 Phe CD2 . 16731 1 601 . 1 1 50 50 PHE CE1 C 13 131.144 0.048 . 3 . . . . 47 Phe CE1 . 16731 1 602 . 1 1 50 50 PHE CE2 C 13 131.144 0.048 . 3 . . . . 47 Phe CE2 . 16731 1 603 . 1 1 50 50 PHE CZ C 13 129.614 0.054 . 1 . . . . 47 Phe CZ . 16731 1 604 . 1 1 50 50 PHE N N 15 113.970 0.039 . 1 . . . . 47 Phe N . 16731 1 605 . 1 1 51 51 LYS H H 1 6.851 0.006 . 1 . . . . 48 Lys H . 16731 1 606 . 1 1 51 51 LYS HA H 1 4.359 0.006 . 1 . . . . 48 Lys HA . 16731 1 607 . 1 1 51 51 LYS HB2 H 1 2.084 0.009 . 2 . . . . 48 Lys HB2 . 16731 1 608 . 1 1 51 51 LYS HB3 H 1 1.694 0.006 . 2 . . . . 48 Lys HB3 . 16731 1 609 . 1 1 51 51 LYS HD2 H 1 1.693 0.003 . 2 . . . . 48 Lys HD2 . 16731 1 610 . 1 1 51 51 LYS HD3 H 1 1.661 0.000 . 2 . . . . 48 Lys HD3 . 16731 1 611 . 1 1 51 51 LYS HE2 H 1 3.124 0.000 . 2 . . . . 48 Lys HE2 . 16731 1 612 . 1 1 51 51 LYS HE3 H 1 2.949 0.000 . 2 . . . . 48 Lys HE3 . 16731 1 613 . 1 1 51 51 LYS HG2 H 1 1.503 0.017 . 2 . . . . 48 Lys HG2 . 16731 1 614 . 1 1 51 51 LYS HG3 H 1 1.303 0.006 . 2 . . . . 48 Lys HG3 . 16731 1 615 . 1 1 51 51 LYS C C 13 176.551 0.016 . 1 . . . . 48 Lys C . 16731 1 616 . 1 1 51 51 LYS CA C 13 54.809 0.098 . 1 . . . . 48 Lys CA . 16731 1 617 . 1 1 51 51 LYS CB C 13 32.346 0.072 . 1 . . . . 48 Lys CB . 16731 1 618 . 1 1 51 51 LYS CD C 13 28.482 0.000 . 1 . . . . 48 Lys CD . 16731 1 619 . 1 1 51 51 LYS CE C 13 42.230 0.002 . 1 . . . . 48 Lys CE . 16731 1 620 . 1 1 51 51 LYS CG C 13 25.133 0.000 . 1 . . . . 48 Lys CG . 16731 1 621 . 1 1 51 51 LYS N N 15 112.051 0.031 . 1 . . . . 48 Lys N . 16731 1 622 . 1 1 52 52 ASP H H 1 7.582 0.008 . 1 . . . . 49 Asp H . 16731 1 623 . 1 1 52 52 ASP HA H 1 4.523 0.009 . 1 . . . . 49 Asp HA . 16731 1 624 . 1 1 52 52 ASP HB2 H 1 3.010 0.012 . 2 . . . . 49 Asp HB2 . 16731 1 625 . 1 1 52 52 ASP HB3 H 1 2.800 0.006 . 2 . . . . 49 Asp HB3 . 16731 1 626 . 1 1 52 52 ASP C C 13 177.432 0.013 . 1 . . . . 49 Asp C . 16731 1 627 . 1 1 52 52 ASP CA C 13 55.187 0.074 . 1 . . . . 49 Asp CA . 16731 1 628 . 1 1 52 52 ASP CB C 13 44.140 0.071 . 1 . . . . 49 Asp CB . 16731 1 629 . 1 1 52 52 ASP N N 15 123.420 0.032 . 1 . . . . 49 Asp N . 16731 1 630 . 1 1 53 53 SER H H 1 8.901 0.007 . 1 . . . . 50 Ser H . 16731 1 631 . 1 1 53 53 SER HA H 1 4.111 0.007 . 1 . . . . 50 Ser HA . 16731 1 632 . 1 1 53 53 SER HB2 H 1 3.996 0.010 . 2 . . . . 50 Ser HB2 . 16731 1 633 . 1 1 53 53 SER HB3 H 1 3.955 0.000 . 2 . . . . 50 Ser HB3 . 16731 1 634 . 1 1 53 53 SER C C 13 176.265 0.000 . 1 . . . . 50 Ser C . 16731 1 635 . 1 1 53 53 SER CA C 13 62.330 0.068 . 1 . . . . 50 Ser CA . 16731 1 636 . 1 1 53 53 SER CB C 13 63.247 0.214 . 1 . . . . 50 Ser CB . 16731 1 637 . 1 1 53 53 SER N N 15 122.231 0.030 . 1 . . . . 50 Ser N . 16731 1 638 . 1 1 54 54 LEU H H 1 8.084 0.004 . 1 . . . . 51 Leu H . 16731 1 639 . 1 1 54 54 LEU HA H 1 4.318 0.007 . 1 . . . . 51 Leu HA . 16731 1 640 . 1 1 54 54 LEU HB2 H 1 2.041 0.008 . 2 . . . . 51 Leu HB2 . 16731 1 641 . 1 1 54 54 LEU HB3 H 1 1.463 0.006 . 2 . . . . 51 Leu HB3 . 16731 1 642 . 1 1 54 54 LEU HD11 H 1 1.002 0.014 . 2 . . . . 51 Leu HD11 . 16731 1 643 . 1 1 54 54 LEU HD12 H 1 1.002 0.014 . 2 . . . . 51 Leu HD12 . 16731 1 644 . 1 1 54 54 LEU HD13 H 1 1.002 0.014 . 2 . . . . 51 Leu HD13 . 16731 1 645 . 1 1 54 54 LEU HD21 H 1 0.928 0.002 . 2 . . . . 51 Leu HD21 . 16731 1 646 . 1 1 54 54 LEU HD22 H 1 0.928 0.002 . 2 . . . . 51 Leu HD22 . 16731 1 647 . 1 1 54 54 LEU HD23 H 1 0.928 0.002 . 2 . . . . 51 Leu HD23 . 16731 1 648 . 1 1 54 54 LEU HG H 1 1.785 0.010 . 1 . . . . 51 Leu HG . 16731 1 649 . 1 1 54 54 LEU C C 13 180.801 0.021 . 1 . . . . 51 Leu C . 16731 1 650 . 1 1 54 54 LEU CA C 13 58.180 0.109 . 1 . . . . 51 Leu CA . 16731 1 651 . 1 1 54 54 LEU CB C 13 41.319 0.099 . 1 . . . . 51 Leu CB . 16731 1 652 . 1 1 54 54 LEU CD1 C 13 25.235 0.110 . 2 . . . . 51 Leu CD1 . 16731 1 653 . 1 1 54 54 LEU CD2 C 13 23.484 0.000 . 2 . . . . 51 Leu CD2 . 16731 1 654 . 1 1 54 54 LEU CG C 13 27.706 0.000 . 1 . . . . 51 Leu CG . 16731 1 655 . 1 1 54 54 LEU N N 15 122.932 0.026 . 1 . . . . 51 Leu N . 16731 1 656 . 1 1 55 55 VAL H H 1 8.262 0.010 . 1 . . . . 52 Val H . 16731 1 657 . 1 1 55 55 VAL HA H 1 3.769 0.010 . 1 . . . . 52 Val HA . 16731 1 658 . 1 1 55 55 VAL HB H 1 2.436 0.011 . 1 . . . . 52 Val HB . 16731 1 659 . 1 1 55 55 VAL HG11 H 1 1.192 0.009 . 2 . . . . 52 Val HG11 . 16731 1 660 . 1 1 55 55 VAL HG12 H 1 1.192 0.009 . 2 . . . . 52 Val HG12 . 16731 1 661 . 1 1 55 55 VAL HG13 H 1 1.192 0.009 . 2 . . . . 52 Val HG13 . 16731 1 662 . 1 1 55 55 VAL HG21 H 1 0.724 0.013 . 2 . . . . 52 Val HG21 . 16731 1 663 . 1 1 55 55 VAL HG22 H 1 0.724 0.013 . 2 . . . . 52 Val HG22 . 16731 1 664 . 1 1 55 55 VAL HG23 H 1 0.724 0.013 . 2 . . . . 52 Val HG23 . 16731 1 665 . 1 1 55 55 VAL C C 13 177.493 0.019 . 1 . . . . 52 Val C . 16731 1 666 . 1 1 55 55 VAL CA C 13 66.750 0.034 . 1 . . . . 52 Val CA . 16731 1 667 . 1 1 55 55 VAL CB C 13 32.671 0.070 . 1 . . . . 52 Val CB . 16731 1 668 . 1 1 55 55 VAL CG1 C 13 24.740 0.065 . 2 . . . . 52 Val CG1 . 16731 1 669 . 1 1 55 55 VAL CG2 C 13 22.323 0.033 . 2 . . . . 52 Val CG2 . 16731 1 670 . 1 1 55 55 VAL N N 15 122.016 0.076 . 1 . . . . 52 Val N . 16731 1 671 . 1 1 56 56 ALA H H 1 8.932 0.007 . 1 . . . . 53 Ala H . 16731 1 672 . 1 1 56 56 ALA HA H 1 3.759 0.010 . 1 . . . . 53 Ala HA . 16731 1 673 . 1 1 56 56 ALA HB1 H 1 1.245 0.011 . 1 . . . . 53 Ala HB1 . 16731 1 674 . 1 1 56 56 ALA HB2 H 1 1.245 0.011 . 1 . . . . 53 Ala HB2 . 16731 1 675 . 1 1 56 56 ALA HB3 H 1 1.245 0.011 . 1 . . . . 53 Ala HB3 . 16731 1 676 . 1 1 56 56 ALA C C 13 178.718 0.011 . 1 . . . . 53 Ala C . 16731 1 677 . 1 1 56 56 ALA CA C 13 55.892 0.100 . 1 . . . . 53 Ala CA . 16731 1 678 . 1 1 56 56 ALA CB C 13 17.749 0.055 . 1 . . . . 53 Ala CB . 16731 1 679 . 1 1 56 56 ALA N N 15 120.623 0.021 . 1 . . . . 53 Ala N . 16731 1 680 . 1 1 57 57 ASP H H 1 8.019 0.005 . 1 . . . . 54 Asp H . 16731 1 681 . 1 1 57 57 ASP HA H 1 4.356 0.008 . 1 . . . . 54 Asp HA . 16731 1 682 . 1 1 57 57 ASP HB2 H 1 2.953 0.010 . 2 . . . . 54 Asp HB2 . 16731 1 683 . 1 1 57 57 ASP HB3 H 1 2.694 0.013 . 2 . . . . 54 Asp HB3 . 16731 1 684 . 1 1 57 57 ASP C C 13 178.131 0.013 . 1 . . . . 54 Asp C . 16731 1 685 . 1 1 57 57 ASP CA C 13 57.790 0.083 . 1 . . . . 54 Asp CA . 16731 1 686 . 1 1 57 57 ASP CB C 13 42.172 0.038 . 1 . . . . 54 Asp CB . 16731 1 687 . 1 1 57 57 ASP N N 15 115.211 0.021 . 1 . . . . 54 Asp N . 16731 1 688 . 1 1 58 58 TYR H H 1 7.682 0.009 . 1 . . . . 55 Tyr H . 16731 1 689 . 1 1 58 58 TYR HA H 1 4.105 0.006 . 1 . . . . 55 Tyr HA . 16731 1 690 . 1 1 58 58 TYR HB2 H 1 3.364 0.011 . 2 . . . . 55 Tyr HB2 . 16731 1 691 . 1 1 58 58 TYR HB3 H 1 3.244 0.004 . 2 . . . . 55 Tyr HB3 . 16731 1 692 . 1 1 58 58 TYR HD1 H 1 6.894 0.007 . 3 . . . . 55 Tyr HD1 . 16731 1 693 . 1 1 58 58 TYR HD2 H 1 6.894 0.007 . 3 . . . . 55 Tyr HD2 . 16731 1 694 . 1 1 58 58 TYR HE1 H 1 6.338 0.009 . 3 . . . . 55 Tyr HE1 . 16731 1 695 . 1 1 58 58 TYR HE2 H 1 6.338 0.009 . 3 . . . . 55 Tyr HE2 . 16731 1 696 . 1 1 58 58 TYR C C 13 178.703 0.014 . 1 . . . . 55 Tyr C . 16731 1 697 . 1 1 58 58 TYR CA C 13 62.804 0.036 . 1 . . . . 55 Tyr CA . 16731 1 698 . 1 1 58 58 TYR CB C 13 39.495 0.089 . 1 . . . . 55 Tyr CB . 16731 1 699 . 1 1 58 58 TYR CD1 C 13 132.893 0.034 . 3 . . . . 55 Tyr CD1 . 16731 1 700 . 1 1 58 58 TYR CD2 C 13 132.893 0.034 . 3 . . . . 55 Tyr CD2 . 16731 1 701 . 1 1 58 58 TYR CE1 C 13 118.258 0.048 . 3 . . . . 55 Tyr CE1 . 16731 1 702 . 1 1 58 58 TYR CE2 C 13 118.258 0.048 . 3 . . . . 55 Tyr CE2 . 16731 1 703 . 1 1 58 58 TYR N N 15 118.139 0.029 . 1 . . . . 55 Tyr N . 16731 1 704 . 1 1 59 59 PHE H H 1 9.313 0.008 . 1 . . . . 56 Phe H . 16731 1 705 . 1 1 59 59 PHE HA H 1 4.288 0.006 . 1 . . . . 56 Phe HA . 16731 1 706 . 1 1 59 59 PHE HB2 H 1 3.147 0.012 . 2 . . . . 56 Phe HB2 . 16731 1 707 . 1 1 59 59 PHE HB3 H 1 3.056 0.004 . 2 . . . . 56 Phe HB3 . 16731 1 708 . 1 1 59 59 PHE HD1 H 1 7.650 0.009 . 3 . . . . 56 Phe HD1 . 16731 1 709 . 1 1 59 59 PHE HD2 H 1 7.650 0.009 . 3 . . . . 56 Phe HD2 . 16731 1 710 . 1 1 59 59 PHE HE1 H 1 6.090 0.007 . 3 . . . . 56 Phe HE1 . 16731 1 711 . 1 1 59 59 PHE HE2 H 1 6.090 0.007 . 3 . . . . 56 Phe HE2 . 16731 1 712 . 1 1 59 59 PHE HZ H 1 6.947 0.012 . 1 . . . . 56 Phe HZ . 16731 1 713 . 1 1 59 59 PHE C C 13 179.415 0.017 . 1 . . . . 56 Phe C . 16731 1 714 . 1 1 59 59 PHE CA C 13 61.049 0.032 . 1 . . . . 56 Phe CA . 16731 1 715 . 1 1 59 59 PHE CB C 13 38.436 0.082 . 1 . . . . 56 Phe CB . 16731 1 716 . 1 1 59 59 PHE CD1 C 13 133.593 0.032 . 3 . . . . 56 Phe CD1 . 16731 1 717 . 1 1 59 59 PHE CD2 C 13 133.593 0.032 . 3 . . . . 56 Phe CD2 . 16731 1 718 . 1 1 59 59 PHE CE1 C 13 130.186 0.048 . 3 . . . . 56 Phe CE1 . 16731 1 719 . 1 1 59 59 PHE CE2 C 13 130.186 0.048 . 3 . . . . 56 Phe CE2 . 16731 1 720 . 1 1 59 59 PHE CZ C 13 128.183 0.074 . 1 . . . . 56 Phe CZ . 16731 1 721 . 1 1 59 59 PHE N N 15 120.031 0.048 . 1 . . . . 56 Phe N . 16731 1 722 . 1 1 60 60 ASN H H 1 8.985 0.009 . 1 . . . . 57 Asn H . 16731 1 723 . 1 1 60 60 ASN HA H 1 4.565 0.011 . 1 . . . . 57 Asn HA . 16731 1 724 . 1 1 60 60 ASN HB2 H 1 3.035 0.007 . 2 . . . . 57 Asn HB2 . 16731 1 725 . 1 1 60 60 ASN HB3 H 1 2.760 0.015 . 2 . . . . 57 Asn HB3 . 16731 1 726 . 1 1 60 60 ASN HD21 H 1 7.435 0.004 . 1 . . . . 57 Asn HD21 . 16731 1 727 . 1 1 60 60 ASN HD22 H 1 6.695 0.004 . 1 . . . . 57 Asn HD22 . 16731 1 728 . 1 1 60 60 ASN C C 13 178.251 0.014 . 1 . . . . 57 Asn C . 16731 1 729 . 1 1 60 60 ASN CA C 13 55.265 0.073 . 1 . . . . 57 Asn CA . 16731 1 730 . 1 1 60 60 ASN CB C 13 37.301 0.130 . 1 . . . . 57 Asn CB . 16731 1 731 . 1 1 60 60 ASN N N 15 116.596 0.078 . 1 . . . . 57 Asn N . 16731 1 732 . 1 1 60 60 ASN ND2 N 15 108.449 0.033 . 1 . . . . 57 Asn ND2 . 16731 1 733 . 1 1 61 61 ARG H H 1 7.378 0.007 . 1 . . . . 58 Arg H . 16731 1 734 . 1 1 61 61 ARG HA H 1 4.112 0.009 . 1 . . . . 58 Arg HA . 16731 1 735 . 1 1 61 61 ARG HB2 H 1 1.547 0.006 . 2 . . . . 58 Arg HB2 . 16731 1 736 . 1 1 61 61 ARG HB3 H 1 1.260 0.012 . 2 . . . . 58 Arg HB3 . 16731 1 737 . 1 1 61 61 ARG HD2 H 1 2.967 0.014 . 2 . . . . 58 Arg HD2 . 16731 1 738 . 1 1 61 61 ARG HD3 H 1 2.930 0.019 . 2 . . . . 58 Arg HD3 . 16731 1 739 . 1 1 61 61 ARG HG2 H 1 1.311 0.013 . 2 . . . . 58 Arg HG2 . 16731 1 740 . 1 1 61 61 ARG HG3 H 1 0.979 0.019 . 2 . . . . 58 Arg HG3 . 16731 1 741 . 1 1 61 61 ARG C C 13 177.673 0.016 . 1 . . . . 58 Arg C . 16731 1 742 . 1 1 61 61 ARG CA C 13 58.137 0.099 . 1 . . . . 58 Arg CA . 16731 1 743 . 1 1 61 61 ARG CB C 13 30.936 0.068 . 1 . . . . 58 Arg CB . 16731 1 744 . 1 1 61 61 ARG CD C 13 43.094 0.031 . 1 . . . . 58 Arg CD . 16731 1 745 . 1 1 61 61 ARG CG C 13 27.766 0.011 . 1 . . . . 58 Arg CG . 16731 1 746 . 1 1 61 61 ARG N N 15 118.818 0.082 . 1 . . . . 58 Arg N . 16731 1 747 . 1 1 62 62 HIS H H 1 7.043 0.008 . 1 . . . . 59 His H . 16731 1 748 . 1 1 62 62 HIS HA H 1 4.242 0.004 . 1 . . . . 59 His HA . 16731 1 749 . 1 1 62 62 HIS HB2 H 1 1.171 0.009 . 2 . . . . 59 His HB2 . 16731 1 750 . 1 1 62 62 HIS HB3 H 1 1.985 0.008 . 2 . . . . 59 His HB3 . 16731 1 751 . 1 1 62 62 HIS HD2 H 1 5.837 0.015 . 1 . . . . 59 His HD2 . 16731 1 752 . 1 1 62 62 HIS HE1 H 1 7.722 0.007 . 1 . . . . 59 His HE1 . 16731 1 753 . 1 1 62 62 HIS C C 13 174.825 0.035 . 1 . . . . 59 His C . 16731 1 754 . 1 1 62 62 HIS CA C 13 58.538 0.114 . 1 . . . . 59 His CA . 16731 1 755 . 1 1 62 62 HIS CB C 13 29.961 0.114 . 1 . . . . 59 His CB . 16731 1 756 . 1 1 62 62 HIS CD2 C 13 122.359 0.026 . 1 . . . . 59 His CD2 . 16731 1 757 . 1 1 62 62 HIS CE1 C 13 137.129 0.062 . 1 . . . . 59 His CE1 . 16731 1 758 . 1 1 62 62 HIS N N 15 112.785 0.090 . 1 . . . . 59 His N . 16731 1 759 . 1 1 63 63 PHE H H 1 7.717 0.008 . 1 . . . . 60 Phe H . 16731 1 760 . 1 1 63 63 PHE HA H 1 6.048 0.006 . 1 . . . . 60 Phe HA . 16731 1 761 . 1 1 63 63 PHE HB2 H 1 3.467 0.012 . 2 . . . . 60 Phe HB2 . 16731 1 762 . 1 1 63 63 PHE HB3 H 1 3.274 0.010 . 2 . . . . 60 Phe HB3 . 16731 1 763 . 1 1 63 63 PHE HD1 H 1 7.268 0.010 . 3 . . . . 60 Phe HD1 . 16731 1 764 . 1 1 63 63 PHE HD2 H 1 7.268 0.010 . 3 . . . . 60 Phe HD2 . 16731 1 765 . 1 1 63 63 PHE HE1 H 1 6.709 0.008 . 3 . . . . 60 Phe HE1 . 16731 1 766 . 1 1 63 63 PHE HE2 H 1 6.709 0.008 . 3 . . . . 60 Phe HE2 . 16731 1 767 . 1 1 63 63 PHE HZ H 1 6.401 0.028 . 1 . . . . 60 Phe HZ . 16731 1 768 . 1 1 63 63 PHE C C 13 177.496 0.014 . 1 . . . . 60 Phe C . 16731 1 769 . 1 1 63 63 PHE CA C 13 54.881 0.072 . 1 . . . . 60 Phe CA . 16731 1 770 . 1 1 63 63 PHE CB C 13 41.690 0.086 . 1 . . . . 60 Phe CB . 16731 1 771 . 1 1 63 63 PHE CD1 C 13 133.033 0.055 . 3 . . . . 60 Phe CD1 . 16731 1 772 . 1 1 63 63 PHE CD2 C 13 133.033 0.055 . 3 . . . . 60 Phe CD2 . 16731 1 773 . 1 1 63 63 PHE CE1 C 13 129.671 0.015 . 3 . . . . 60 Phe CE1 . 16731 1 774 . 1 1 63 63 PHE CE2 C 13 129.671 0.015 . 3 . . . . 60 Phe CE2 . 16731 1 775 . 1 1 63 63 PHE CZ C 13 130.003 0.054 . 1 . . . . 60 Phe CZ . 16731 1 776 . 1 1 63 63 PHE N N 15 115.172 0.052 . 1 . . . . 60 Phe N . 16731 1 777 . 1 1 64 64 VAL H H 1 8.744 0.005 . 1 . . . . 61 Val H . 16731 1 778 . 1 1 64 64 VAL HA H 1 3.892 0.009 . 1 . . . . 61 Val HA . 16731 1 779 . 1 1 64 64 VAL HB H 1 2.020 0.008 . 1 . . . . 61 Val HB . 16731 1 780 . 1 1 64 64 VAL HG11 H 1 0.789 0.010 . 2 . . . . 61 Val HG11 . 16731 1 781 . 1 1 64 64 VAL HG12 H 1 0.789 0.010 . 2 . . . . 61 Val HG12 . 16731 1 782 . 1 1 64 64 VAL HG13 H 1 0.789 0.010 . 2 . . . . 61 Val HG13 . 16731 1 783 . 1 1 64 64 VAL HG21 H 1 0.786 0.011 . 2 . . . . 61 Val HG21 . 16731 1 784 . 1 1 64 64 VAL HG22 H 1 0.786 0.011 . 2 . . . . 61 Val HG22 . 16731 1 785 . 1 1 64 64 VAL HG23 H 1 0.786 0.011 . 2 . . . . 61 Val HG23 . 16731 1 786 . 1 1 64 64 VAL C C 13 174.101 0.033 . 1 . . . . 61 Val C . 16731 1 787 . 1 1 64 64 VAL CA C 13 63.256 0.061 . 1 . . . . 61 Val CA . 16731 1 788 . 1 1 64 64 VAL CB C 13 32.373 0.122 . 1 . . . . 61 Val CB . 16731 1 789 . 1 1 64 64 VAL CG1 C 13 20.427 0.123 . 2 . . . . 61 Val CG1 . 16731 1 790 . 1 1 64 64 VAL CG2 C 13 20.238 0.066 . 2 . . . . 61 Val CG2 . 16731 1 791 . 1 1 64 64 VAL N N 15 123.124 0.020 . 1 . . . . 61 Val N . 16731 1 792 . 1 1 65 65 ASN H H 1 7.896 0.008 . 1 . . . . 62 Asn H . 16731 1 793 . 1 1 65 65 ASN HA H 1 5.538 0.006 . 1 . . . . 62 Asn HA . 16731 1 794 . 1 1 65 65 ASN HB2 H 1 2.677 0.012 . 2 . . . . 62 Asn HB2 . 16731 1 795 . 1 1 65 65 ASN HB3 H 1 2.032 0.011 . 2 . . . . 62 Asn HB3 . 16731 1 796 . 1 1 65 65 ASN HD21 H 1 6.676 0.008 . 1 . . . . 62 Asn HD21 . 16731 1 797 . 1 1 65 65 ASN HD22 H 1 6.216 0.010 . 1 . . . . 62 Asn HD22 . 16731 1 798 . 1 1 65 65 ASN C C 13 172.909 0.015 . 1 . . . . 62 Asn C . 16731 1 799 . 1 1 65 65 ASN CA C 13 55.518 0.065 . 1 . . . . 62 Asn CA . 16731 1 800 . 1 1 65 65 ASN CB C 13 41.019 0.086 . 1 . . . . 62 Asn CB . 16731 1 801 . 1 1 65 65 ASN N N 15 126.183 0.039 . 1 . . . . 62 Asn N . 16731 1 802 . 1 1 65 65 ASN ND2 N 15 111.040 0.053 . 1 . . . . 62 Asn ND2 . 16731 1 803 . 1 1 66 66 LEU H H 1 9.809 0.008 . 1 . . . . 63 Leu H . 16731 1 804 . 1 1 66 66 LEU HA H 1 5.106 0.010 . 1 . . . . 63 Leu HA . 16731 1 805 . 1 1 66 66 LEU HB2 H 1 1.905 0.006 . 2 . . . . 63 Leu HB2 . 16731 1 806 . 1 1 66 66 LEU HB3 H 1 1.409 0.009 . 2 . . . . 63 Leu HB3 . 16731 1 807 . 1 1 66 66 LEU HD11 H 1 1.108 0.008 . 2 . . . . 63 Leu HD11 . 16731 1 808 . 1 1 66 66 LEU HD12 H 1 1.108 0.008 . 2 . . . . 63 Leu HD12 . 16731 1 809 . 1 1 66 66 LEU HD13 H 1 1.108 0.008 . 2 . . . . 63 Leu HD13 . 16731 1 810 . 1 1 66 66 LEU HD21 H 1 0.956 0.009 . 2 . . . . 63 Leu HD21 . 16731 1 811 . 1 1 66 66 LEU HD22 H 1 0.956 0.009 . 2 . . . . 63 Leu HD22 . 16731 1 812 . 1 1 66 66 LEU HD23 H 1 0.956 0.009 . 2 . . . . 63 Leu HD23 . 16731 1 813 . 1 1 66 66 LEU HG H 1 1.738 0.006 . 1 . . . . 63 Leu HG . 16731 1 814 . 1 1 66 66 LEU C C 13 173.938 0.025 . 1 . . . . 63 Leu C . 16731 1 815 . 1 1 66 66 LEU CA C 13 53.992 0.036 . 1 . . . . 63 Leu CA . 16731 1 816 . 1 1 66 66 LEU CB C 13 48.614 0.044 . 1 . . . . 63 Leu CB . 16731 1 817 . 1 1 66 66 LEU CD1 C 13 24.712 0.012 . 2 . . . . 63 Leu CD1 . 16731 1 818 . 1 1 66 66 LEU CD2 C 13 25.698 0.038 . 2 . . . . 63 Leu CD2 . 16731 1 819 . 1 1 66 66 LEU CG C 13 27.728 0.054 . 1 . . . . 63 Leu CG . 16731 1 820 . 1 1 66 66 LEU N N 15 127.866 0.070 . 1 . . . . 63 Leu N . 16731 1 821 . 1 1 67 67 LYS H H 1 8.840 0.009 . 1 . . . . 64 Lys H . 16731 1 822 . 1 1 67 67 LYS HA H 1 4.825 0.006 . 1 . . . . 64 Lys HA . 16731 1 823 . 1 1 67 67 LYS HB2 H 1 1.235 0.007 . 1 . . . . 64 Lys HB2 . 16731 1 824 . 1 1 67 67 LYS HB3 H 1 1.235 0.007 . 1 . . . . 64 Lys HB3 . 16731 1 825 . 1 1 67 67 LYS HD2 H 1 0.851 0.012 . 2 . . . . 64 Lys HD2 . 16731 1 826 . 1 1 67 67 LYS HD3 H 1 0.840 0.018 . 2 . . . . 64 Lys HD3 . 16731 1 827 . 1 1 67 67 LYS HE2 H 1 2.266 0.003 . 1 . . . . 64 Lys HE2 . 16731 1 828 . 1 1 67 67 LYS HE3 H 1 2.266 0.003 . 1 . . . . 64 Lys HE3 . 16731 1 829 . 1 1 67 67 LYS HG2 H 1 0.909 0.013 . 1 . . . . 64 Lys HG2 . 16731 1 830 . 1 1 67 67 LYS HG3 H 1 0.909 0.013 . 1 . . . . 64 Lys HG3 . 16731 1 831 . 1 1 67 67 LYS C C 13 175.566 0.020 . 1 . . . . 64 Lys C . 16731 1 832 . 1 1 67 67 LYS CA C 13 54.830 0.063 . 1 . . . . 64 Lys CA . 16731 1 833 . 1 1 67 67 LYS CB C 13 34.536 0.057 . 1 . . . . 64 Lys CB . 16731 1 834 . 1 1 67 67 LYS CD C 13 29.096 0.022 . 1 . . . . 64 Lys CD . 16731 1 835 . 1 1 67 67 LYS CE C 13 41.490 0.019 . 1 . . . . 64 Lys CE . 16731 1 836 . 1 1 67 67 LYS CG C 13 24.290 0.000 . 1 . . . . 64 Lys CG . 16731 1 837 . 1 1 67 67 LYS N N 15 123.413 0.070 . 1 . . . . 64 Lys N . 16731 1 838 . 1 1 68 68 MET H H 1 9.035 0.006 . 1 . . . . 65 Met H . 16731 1 839 . 1 1 68 68 MET HA H 1 4.800 0.005 . 1 . . . . 65 Met HA . 16731 1 840 . 1 1 68 68 MET HB2 H 1 1.798 0.005 . 2 . . . . 65 Met HB2 . 16731 1 841 . 1 1 68 68 MET HB3 H 1 1.497 0.009 . 2 . . . . 65 Met HB3 . 16731 1 842 . 1 1 68 68 MET HE1 H 1 2.102 0.007 . 1 . . . . 65 Met HE1 . 16731 1 843 . 1 1 68 68 MET HE2 H 1 2.102 0.007 . 1 . . . . 65 Met HE2 . 16731 1 844 . 1 1 68 68 MET HE3 H 1 2.102 0.007 . 1 . . . . 65 Met HE3 . 16731 1 845 . 1 1 68 68 MET HG2 H 1 2.231 0.012 . 2 . . . . 65 Met HG2 . 16731 1 846 . 1 1 68 68 MET HG3 H 1 2.225 0.015 . 2 . . . . 65 Met HG3 . 16731 1 847 . 1 1 68 68 MET C C 13 171.544 0.017 . 1 . . . . 65 Met C . 16731 1 848 . 1 1 68 68 MET CA C 13 53.991 0.110 . 1 . . . . 65 Met CA . 16731 1 849 . 1 1 68 68 MET CB C 13 35.748 0.040 . 1 . . . . 65 Met CB . 16731 1 850 . 1 1 68 68 MET CE C 13 16.723 0.009 . 1 . . . . 65 Met CE . 16731 1 851 . 1 1 68 68 MET CG C 13 32.627 0.000 . 1 . . . . 65 Met CG . 16731 1 852 . 1 1 68 68 MET N N 15 122.908 0.018 . 1 . . . . 65 Met N . 16731 1 853 . 1 1 69 69 ASP H H 1 8.032 0.005 . 1 . . . . 66 Asp H . 16731 1 854 . 1 1 69 69 ASP HA H 1 3.162 0.010 . 1 . . . . 66 Asp HA . 16731 1 855 . 1 1 69 69 ASP HB2 H 1 2.636 0.011 . 2 . . . . 66 Asp HB2 . 16731 1 856 . 1 1 69 69 ASP HB3 H 1 2.063 0.007 . 2 . . . . 66 Asp HB3 . 16731 1 857 . 1 1 69 69 ASP C C 13 178.487 0.023 . 1 . . . . 66 Asp C . 16731 1 858 . 1 1 69 69 ASP CA C 13 52.176 0.117 . 1 . . . . 66 Asp CA . 16731 1 859 . 1 1 69 69 ASP CB C 13 40.544 0.091 . 1 . . . . 66 Asp CB . 16731 1 860 . 1 1 69 69 ASP N N 15 128.419 0.020 . 1 . . . . 66 Asp N . 16731 1 861 . 1 1 70 70 MET H H 1 8.251 0.007 . 1 . . . . 67 Met H . 16731 1 862 . 1 1 70 70 MET HA H 1 4.159 0.007 . 1 . . . . 67 Met HA . 16731 1 863 . 1 1 70 70 MET HB2 H 1 1.573 0.009 . 2 . . . . 67 Met HB2 . 16731 1 864 . 1 1 70 70 MET HB3 H 1 2.079 0.007 . 2 . . . . 67 Met HB3 . 16731 1 865 . 1 1 70 70 MET HE1 H 1 2.036 0.005 . 1 . . . . 67 Met HE1 . 16731 1 866 . 1 1 70 70 MET HE2 H 1 2.036 0.005 . 1 . . . . 67 Met HE2 . 16731 1 867 . 1 1 70 70 MET HE3 H 1 2.036 0.005 . 1 . . . . 67 Met HE3 . 16731 1 868 . 1 1 70 70 MET HG2 H 1 2.651 0.008 . 1 . . . . 67 Met HG2 . 16731 1 869 . 1 1 70 70 MET HG3 H 1 2.651 0.008 . 1 . . . . 67 Met HG3 . 16731 1 870 . 1 1 70 70 MET C C 13 175.626 0.010 . 1 . . . . 67 Met C . 16731 1 871 . 1 1 70 70 MET CA C 13 55.158 0.105 . 1 . . . . 67 Met CA . 16731 1 872 . 1 1 70 70 MET CB C 13 34.347 0.076 . 1 . . . . 67 Met CB . 16731 1 873 . 1 1 70 70 MET CE C 13 19.952 0.027 . 1 . . . . 67 Met CE . 16731 1 874 . 1 1 70 70 MET CG C 13 34.359 0.039 . 1 . . . . 67 Met CG . 16731 1 875 . 1 1 70 70 MET N N 15 123.380 0.026 . 1 . . . . 67 Met N . 16731 1 876 . 1 1 71 71 GLU H H 1 8.690 0.005 . 1 . . . . 68 Glu H . 16731 1 877 . 1 1 71 71 GLU HA H 1 4.324 0.004 . 1 . . . . 68 Glu HA . 16731 1 878 . 1 1 71 71 GLU HB2 H 1 2.302 0.008 . 2 . . . . 68 Glu HB2 . 16731 1 879 . 1 1 71 71 GLU HB3 H 1 1.821 0.007 . 2 . . . . 68 Glu HB3 . 16731 1 880 . 1 1 71 71 GLU HG2 H 1 2.171 0.007 . 2 . . . . 68 Glu HG2 . 16731 1 881 . 1 1 71 71 GLU HG3 H 1 2.064 0.015 . 2 . . . . 68 Glu HG3 . 16731 1 882 . 1 1 71 71 GLU C C 13 176.044 0.026 . 1 . . . . 68 Glu C . 16731 1 883 . 1 1 71 71 GLU CA C 13 54.905 0.071 . 1 . . . . 68 Glu CA . 16731 1 884 . 1 1 71 71 GLU CB C 13 31.039 0.143 . 1 . . . . 68 Glu CB . 16731 1 885 . 1 1 71 71 GLU CG C 13 37.168 0.018 . 1 . . . . 68 Glu CG . 16731 1 886 . 1 1 71 71 GLU N N 15 114.225 0.018 . 1 . . . . 68 Glu N . 16731 1 887 . 1 1 72 72 LYS H H 1 7.398 0.004 . 1 . . . . 69 Lys H . 16731 1 888 . 1 1 72 72 LYS HA H 1 4.709 0.008 . 1 . . . . 69 Lys HA . 16731 1 889 . 1 1 72 72 LYS HB2 H 1 1.840 0.008 . 2 . . . . 69 Lys HB2 . 16731 1 890 . 1 1 72 72 LYS HB3 H 1 1.566 0.013 . 2 . . . . 69 Lys HB3 . 16731 1 891 . 1 1 72 72 LYS HD2 H 1 1.702 0.000 . 1 . . . . 69 Lys HD2 . 16731 1 892 . 1 1 72 72 LYS HD3 H 1 1.702 0.000 . 1 . . . . 69 Lys HD3 . 16731 1 893 . 1 1 72 72 LYS HE2 H 1 3.051 0.011 . 2 . . . . 69 Lys HE2 . 16731 1 894 . 1 1 72 72 LYS HE3 H 1 3.027 0.008 . 2 . . . . 69 Lys HE3 . 16731 1 895 . 1 1 72 72 LYS HG2 H 1 1.308 0.008 . 1 . . . . 69 Lys HG2 . 16731 1 896 . 1 1 72 72 LYS HG3 H 1 1.308 0.008 . 1 . . . . 69 Lys HG3 . 16731 1 897 . 1 1 72 72 LYS C C 13 175.929 0.000 . 1 . . . . 69 Lys C . 16731 1 898 . 1 1 72 72 LYS CA C 13 55.073 0.106 . 1 . . . . 69 Lys CA . 16731 1 899 . 1 1 72 72 LYS CB C 13 37.161 0.067 . 1 . . . . 69 Lys CB . 16731 1 900 . 1 1 72 72 LYS CD C 13 29.309 0.000 . 1 . . . . 69 Lys CD . 16731 1 901 . 1 1 72 72 LYS CE C 13 41.810 0.000 . 1 . . . . 69 Lys CE . 16731 1 902 . 1 1 72 72 LYS CG C 13 24.741 0.000 . 1 . . . . 69 Lys CG . 16731 1 903 . 1 1 72 72 LYS N N 15 119.808 0.044 . 1 . . . . 69 Lys N . 16731 1 904 . 1 1 73 73 GLY HA2 H 1 4.050 0.005 . 2 . . . . 70 Gly HA2 . 16731 1 905 . 1 1 73 73 GLY HA3 H 1 3.854 0.005 . 2 . . . . 70 Gly HA3 . 16731 1 906 . 1 1 73 73 GLY CA C 13 46.696 0.048 . 1 . . . . 70 Gly CA . 16731 1 907 . 1 1 74 74 GLU HA H 1 4.260 0.005 . 1 . . . . 71 Glu HA . 16731 1 908 . 1 1 74 74 GLU HB2 H 1 2.258 0.007 . 2 . . . . 71 Glu HB2 . 16731 1 909 . 1 1 74 74 GLU HB3 H 1 2.085 0.007 . 2 . . . . 71 Glu HB3 . 16731 1 910 . 1 1 74 74 GLU HG2 H 1 2.412 0.009 . 1 . . . . 71 Glu HG2 . 16731 1 911 . 1 1 74 74 GLU HG3 H 1 2.412 0.009 . 1 . . . . 71 Glu HG3 . 16731 1 912 . 1 1 74 74 GLU C C 13 177.615 0.021 . 1 . . . . 71 Glu C . 16731 1 913 . 1 1 74 74 GLU CA C 13 58.519 0.088 . 1 . . . . 71 Glu CA . 16731 1 914 . 1 1 74 74 GLU CB C 13 30.141 0.123 . 1 . . . . 71 Glu CB . 16731 1 915 . 1 1 74 74 GLU CG C 13 36.792 0.010 . 1 . . . . 71 Glu CG . 16731 1 916 . 1 1 75 75 GLY H H 1 8.659 0.005 . 1 . . . . 72 Gly H . 16731 1 917 . 1 1 75 75 GLY HA2 H 1 4.576 0.008 . 2 . . . . 72 Gly HA2 . 16731 1 918 . 1 1 75 75 GLY HA3 H 1 3.588 0.007 . 2 . . . . 72 Gly HA3 . 16731 1 919 . 1 1 75 75 GLY C C 13 174.812 0.017 . 1 . . . . 72 Gly C . 16731 1 920 . 1 1 75 75 GLY CA C 13 47.547 0.044 . 1 . . . . 72 Gly CA . 16731 1 921 . 1 1 75 75 GLY N N 15 108.995 0.024 . 1 . . . . 72 Gly N . 16731 1 922 . 1 1 76 76 VAL H H 1 6.949 0.005 . 1 . . . . 73 Val H . 16731 1 923 . 1 1 76 76 VAL HA H 1 3.637 0.007 . 1 . . . . 73 Val HA . 16731 1 924 . 1 1 76 76 VAL HB H 1 2.036 0.005 . 1 . . . . 73 Val HB . 16731 1 925 . 1 1 76 76 VAL HG11 H 1 0.952 0.010 . 2 . . . . 73 Val HG11 . 16731 1 926 . 1 1 76 76 VAL HG12 H 1 0.952 0.010 . 2 . . . . 73 Val HG12 . 16731 1 927 . 1 1 76 76 VAL HG13 H 1 0.952 0.010 . 2 . . . . 73 Val HG13 . 16731 1 928 . 1 1 76 76 VAL HG21 H 1 0.829 0.007 . 2 . . . . 73 Val HG21 . 16731 1 929 . 1 1 76 76 VAL HG22 H 1 0.829 0.007 . 2 . . . . 73 Val HG22 . 16731 1 930 . 1 1 76 76 VAL HG23 H 1 0.829 0.007 . 2 . . . . 73 Val HG23 . 16731 1 931 . 1 1 76 76 VAL C C 13 178.737 0.016 . 1 . . . . 73 Val C . 16731 1 932 . 1 1 76 76 VAL CA C 13 65.957 0.054 . 1 . . . . 73 Val CA . 16731 1 933 . 1 1 76 76 VAL CB C 13 32.037 0.145 . 1 . . . . 73 Val CB . 16731 1 934 . 1 1 76 76 VAL CG1 C 13 20.958 0.000 . 2 . . . . 73 Val CG1 . 16731 1 935 . 1 1 76 76 VAL CG2 C 13 21.716 0.027 . 2 . . . . 73 Val CG2 . 16731 1 936 . 1 1 76 76 VAL N N 15 119.449 0.020 . 1 . . . . 73 Val N . 16731 1 937 . 1 1 77 77 GLU H H 1 7.283 0.007 . 1 . . . . 74 Glu H . 16731 1 938 . 1 1 77 77 GLU HA H 1 4.158 0.007 . 1 . . . . 74 Glu HA . 16731 1 939 . 1 1 77 77 GLU HB2 H 1 2.119 0.014 . 2 . . . . 74 Glu HB2 . 16731 1 940 . 1 1 77 77 GLU HB3 H 1 1.970 0.000 . 2 . . . . 74 Glu HB3 . 16731 1 941 . 1 1 77 77 GLU HG2 H 1 2.327 0.001 . 1 . . . . 74 Glu HG2 . 16731 1 942 . 1 1 77 77 GLU HG3 H 1 2.327 0.001 . 1 . . . . 74 Glu HG3 . 16731 1 943 . 1 1 77 77 GLU C C 13 179.909 0.017 . 1 . . . . 74 Glu C . 16731 1 944 . 1 1 77 77 GLU CA C 13 58.535 0.077 . 1 . . . . 74 Glu CA . 16731 1 945 . 1 1 77 77 GLU CB C 13 29.185 0.080 . 1 . . . . 74 Glu CB . 16731 1 946 . 1 1 77 77 GLU CG C 13 36.507 0.000 . 1 . . . . 74 Glu CG . 16731 1 947 . 1 1 77 77 GLU N N 15 117.749 0.035 . 1 . . . . 74 Glu N . 16731 1 948 . 1 1 78 78 LEU H H 1 7.875 0.006 . 1 . . . . 75 Leu H . 16731 1 949 . 1 1 78 78 LEU HA H 1 3.909 0.011 . 1 . . . . 75 Leu HA . 16731 1 950 . 1 1 78 78 LEU HB2 H 1 1.678 0.007 . 2 . . . . 75 Leu HB2 . 16731 1 951 . 1 1 78 78 LEU HB3 H 1 1.264 0.009 . 2 . . . . 75 Leu HB3 . 16731 1 952 . 1 1 78 78 LEU HD11 H 1 0.377 0.012 . 2 . . . . 75 Leu HD11 . 16731 1 953 . 1 1 78 78 LEU HD12 H 1 0.377 0.012 . 2 . . . . 75 Leu HD12 . 16731 1 954 . 1 1 78 78 LEU HD13 H 1 0.377 0.012 . 2 . . . . 75 Leu HD13 . 16731 1 955 . 1 1 78 78 LEU HD21 H 1 0.317 0.012 . 2 . . . . 75 Leu HD21 . 16731 1 956 . 1 1 78 78 LEU HD22 H 1 0.317 0.012 . 2 . . . . 75 Leu HD22 . 16731 1 957 . 1 1 78 78 LEU HD23 H 1 0.317 0.012 . 2 . . . . 75 Leu HD23 . 16731 1 958 . 1 1 78 78 LEU HG H 1 1.579 0.011 . 1 . . . . 75 Leu HG . 16731 1 959 . 1 1 78 78 LEU C C 13 178.392 0.013 . 1 . . . . 75 Leu C . 16731 1 960 . 1 1 78 78 LEU CA C 13 58.501 0.058 . 1 . . . . 75 Leu CA . 16731 1 961 . 1 1 78 78 LEU CB C 13 42.110 0.035 . 1 . . . . 75 Leu CB . 16731 1 962 . 1 1 78 78 LEU CD1 C 13 25.523 0.015 . 2 . . . . 75 Leu CD1 . 16731 1 963 . 1 1 78 78 LEU CD2 C 13 23.208 0.010 . 2 . . . . 75 Leu CD2 . 16731 1 964 . 1 1 78 78 LEU CG C 13 27.703 0.052 . 1 . . . . 75 Leu CG . 16731 1 965 . 1 1 78 78 LEU N N 15 121.792 0.020 . 1 . . . . 75 Leu N . 16731 1 966 . 1 1 79 79 ARG H H 1 8.534 0.005 . 1 . . . . 76 Arg H . 16731 1 967 . 1 1 79 79 ARG HA H 1 3.723 0.007 . 1 . . . . 76 Arg HA . 16731 1 968 . 1 1 79 79 ARG HB2 H 1 2.481 0.013 . 2 . . . . 76 Arg HB2 . 16731 1 969 . 1 1 79 79 ARG HB3 H 1 2.159 0.013 . 2 . . . . 76 Arg HB3 . 16731 1 970 . 1 1 79 79 ARG HD2 H 1 3.361 0.010 . 2 . . . . 76 Arg HD2 . 16731 1 971 . 1 1 79 79 ARG HD3 H 1 3.354 0.011 . 2 . . . . 76 Arg HD3 . 16731 1 972 . 1 1 79 79 ARG HG2 H 1 1.912 0.012 . 2 . . . . 76 Arg HG2 . 16731 1 973 . 1 1 79 79 ARG HG3 H 1 1.713 0.021 . 2 . . . . 76 Arg HG3 . 16731 1 974 . 1 1 79 79 ARG C C 13 178.879 0.015 . 1 . . . . 76 Arg C . 16731 1 975 . 1 1 79 79 ARG CA C 13 59.988 0.122 . 1 . . . . 76 Arg CA . 16731 1 976 . 1 1 79 79 ARG CB C 13 29.930 0.051 . 1 . . . . 76 Arg CB . 16731 1 977 . 1 1 79 79 ARG CD C 13 43.939 0.013 . 1 . . . . 76 Arg CD . 16731 1 978 . 1 1 79 79 ARG CG C 13 27.159 0.001 . 1 . . . . 76 Arg CG . 16731 1 979 . 1 1 79 79 ARG N N 15 120.117 0.017 . 1 . . . . 76 Arg N . 16731 1 980 . 1 1 80 80 LYS H H 1 7.023 0.006 . 1 . . . . 77 Lys H . 16731 1 981 . 1 1 80 80 LYS HA H 1 4.145 0.006 . 1 . . . . 77 Lys HA . 16731 1 982 . 1 1 80 80 LYS HB2 H 1 1.940 0.010 . 1 . . . . 77 Lys HB2 . 16731 1 983 . 1 1 80 80 LYS HB3 H 1 1.940 0.010 . 1 . . . . 77 Lys HB3 . 16731 1 984 . 1 1 80 80 LYS HD2 H 1 1.721 0.012 . 1 . . . . 77 Lys HD2 . 16731 1 985 . 1 1 80 80 LYS HD3 H 1 1.721 0.012 . 1 . . . . 77 Lys HD3 . 16731 1 986 . 1 1 80 80 LYS HE2 H 1 2.962 0.000 . 1 . . . . 77 Lys HE2 . 16731 1 987 . 1 1 80 80 LYS HE3 H 1 2.962 0.000 . 1 . . . . 77 Lys HE3 . 16731 1 988 . 1 1 80 80 LYS HG2 H 1 1.471 0.013 . 2 . . . . 77 Lys HG2 . 16731 1 989 . 1 1 80 80 LYS HG3 H 1 1.651 0.003 . 2 . . . . 77 Lys HG3 . 16731 1 990 . 1 1 80 80 LYS C C 13 179.160 0.031 . 1 . . . . 77 Lys C . 16731 1 991 . 1 1 80 80 LYS CA C 13 58.716 0.102 . 1 . . . . 77 Lys CA . 16731 1 992 . 1 1 80 80 LYS CB C 13 33.031 0.121 . 1 . . . . 77 Lys CB . 16731 1 993 . 1 1 80 80 LYS CD C 13 29.582 0.000 . 1 . . . . 77 Lys CD . 16731 1 994 . 1 1 80 80 LYS CE C 13 41.981 0.000 . 1 . . . . 77 Lys CE . 16731 1 995 . 1 1 80 80 LYS CG C 13 25.150 0.005 . 1 . . . . 77 Lys CG . 16731 1 996 . 1 1 80 80 LYS N N 15 116.311 0.027 . 1 . . . . 77 Lys N . 16731 1 997 . 1 1 81 81 LYS H H 1 8.203 0.003 . 1 . . . . 78 Lys H . 16731 1 998 . 1 1 81 81 LYS HA H 1 3.863 0.011 . 1 . . . . 78 Lys HA . 16731 1 999 . 1 1 81 81 LYS HB2 H 1 1.713 0.010 . 2 . . . . 78 Lys HB2 . 16731 1 1000 . 1 1 81 81 LYS HB3 H 1 1.375 0.011 . 2 . . . . 78 Lys HB3 . 16731 1 1001 . 1 1 81 81 LYS HD2 H 1 1.433 0.004 . 2 . . . . 78 Lys HD2 . 16731 1 1002 . 1 1 81 81 LYS HD3 H 1 1.284 0.010 . 2 . . . . 78 Lys HD3 . 16731 1 1003 . 1 1 81 81 LYS HE2 H 1 2.879 0.014 . 2 . . . . 78 Lys HE2 . 16731 1 1004 . 1 1 81 81 LYS HE3 H 1 2.837 0.017 . 2 . . . . 78 Lys HE3 . 16731 1 1005 . 1 1 81 81 LYS HG2 H 1 0.949 0.008 . 2 . . . . 78 Lys HG2 . 16731 1 1006 . 1 1 81 81 LYS HG3 H 1 0.494 0.007 . 2 . . . . 78 Lys HG3 . 16731 1 1007 . 1 1 81 81 LYS C C 13 178.299 0.015 . 1 . . . . 78 Lys C . 16731 1 1008 . 1 1 81 81 LYS CA C 13 59.252 0.114 . 1 . . . . 78 Lys CA . 16731 1 1009 . 1 1 81 81 LYS CB C 13 33.143 0.095 . 1 . . . . 78 Lys CB . 16731 1 1010 . 1 1 81 81 LYS CD C 13 29.089 0.030 . 1 . . . . 78 Lys CD . 16731 1 1011 . 1 1 81 81 LYS CE C 13 41.853 0.055 . 1 . . . . 78 Lys CE . 16731 1 1012 . 1 1 81 81 LYS CG C 13 24.343 0.038 . 1 . . . . 78 Lys CG . 16731 1 1013 . 1 1 81 81 LYS N N 15 121.125 0.024 . 1 . . . . 78 Lys N . 16731 1 1014 . 1 1 82 82 TYR H H 1 8.120 0.002 . 1 . . . . 79 Tyr H . 16731 1 1015 . 1 1 82 82 TYR HA H 1 4.811 0.013 . 1 . . . . 79 Tyr HA . 16731 1 1016 . 1 1 82 82 TYR HB2 H 1 3.253 0.007 . 2 . . . . 79 Tyr HB2 . 16731 1 1017 . 1 1 82 82 TYR HB3 H 1 2.454 0.006 . 2 . . . . 79 Tyr HB3 . 16731 1 1018 . 1 1 82 82 TYR HD1 H 1 7.009 0.009 . 3 . . . . 79 Tyr HD1 . 16731 1 1019 . 1 1 82 82 TYR HD2 H 1 7.009 0.009 . 3 . . . . 79 Tyr HD2 . 16731 1 1020 . 1 1 82 82 TYR HE1 H 1 6.745 0.007 . 3 . . . . 79 Tyr HE1 . 16731 1 1021 . 1 1 82 82 TYR HE2 H 1 6.745 0.007 . 3 . . . . 79 Tyr HE2 . 16731 1 1022 . 1 1 82 82 TYR C C 13 175.799 0.012 . 1 . . . . 79 Tyr C . 16731 1 1023 . 1 1 82 82 TYR CA C 13 57.938 0.086 . 1 . . . . 79 Tyr CA . 16731 1 1024 . 1 1 82 82 TYR CB C 13 38.372 0.072 . 1 . . . . 79 Tyr CB . 16731 1 1025 . 1 1 82 82 TYR CD1 C 13 132.579 0.074 . 3 . . . . 79 Tyr CD1 . 16731 1 1026 . 1 1 82 82 TYR CD2 C 13 132.579 0.074 . 3 . . . . 79 Tyr CD2 . 16731 1 1027 . 1 1 82 82 TYR CE1 C 13 117.869 0.022 . 3 . . . . 79 Tyr CE1 . 16731 1 1028 . 1 1 82 82 TYR CE2 C 13 117.869 0.022 . 3 . . . . 79 Tyr CE2 . 16731 1 1029 . 1 1 82 82 TYR N N 15 111.991 0.016 . 1 . . . . 79 Tyr N . 16731 1 1030 . 1 1 83 83 GLY H H 1 7.449 0.006 . 1 . . . . 80 Gly H . 16731 1 1031 . 1 1 83 83 GLY HA2 H 1 3.877 0.010 . 2 . . . . 80 Gly HA2 . 16731 1 1032 . 1 1 83 83 GLY HA3 H 1 3.748 0.010 . 2 . . . . 80 Gly HA3 . 16731 1 1033 . 1 1 83 83 GLY C C 13 174.744 0.018 . 1 . . . . 80 Gly C . 16731 1 1034 . 1 1 83 83 GLY CA C 13 48.191 0.118 . 1 . . . . 80 Gly CA . 16731 1 1035 . 1 1 83 83 GLY N N 15 111.908 0.021 . 1 . . . . 80 Gly N . 16731 1 1036 . 1 1 84 84 VAL H H 1 8.128 0.005 . 1 . . . . 81 Val H . 16731 1 1037 . 1 1 84 84 VAL HA H 1 3.967 0.002 . 1 . . . . 81 Val HA . 16731 1 1038 . 1 1 84 84 VAL HB H 1 2.125 0.005 . 1 . . . . 81 Val HB . 16731 1 1039 . 1 1 84 84 VAL HG11 H 1 0.973 0.011 . 2 . . . . 81 Val HG11 . 16731 1 1040 . 1 1 84 84 VAL HG12 H 1 0.973 0.011 . 2 . . . . 81 Val HG12 . 16731 1 1041 . 1 1 84 84 VAL HG13 H 1 0.973 0.011 . 2 . . . . 81 Val HG13 . 16731 1 1042 . 1 1 84 84 VAL HG21 H 1 0.971 0.012 . 2 . . . . 81 Val HG21 . 16731 1 1043 . 1 1 84 84 VAL HG22 H 1 0.971 0.012 . 2 . . . . 81 Val HG22 . 16731 1 1044 . 1 1 84 84 VAL HG23 H 1 0.971 0.012 . 2 . . . . 81 Val HG23 . 16731 1 1045 . 1 1 84 84 VAL C C 13 174.664 0.000 . 1 . . . . 81 Val C . 16731 1 1046 . 1 1 84 84 VAL CA C 13 62.791 0.082 . 1 . . . . 81 Val CA . 16731 1 1047 . 1 1 84 84 VAL CB C 13 31.454 0.103 . 1 . . . . 81 Val CB . 16731 1 1048 . 1 1 84 84 VAL CG1 C 13 21.631 0.027 . 2 . . . . 81 Val CG1 . 16731 1 1049 . 1 1 84 84 VAL CG2 C 13 21.345 0.000 . 2 . . . . 81 Val CG2 . 16731 1 1050 . 1 1 84 84 VAL N N 15 120.679 0.026 . 1 . . . . 81 Val N . 16731 1 1051 . 1 1 85 85 HIS HA H 1 4.766 0.013 . 1 . . . . 82 His HA . 16731 1 1052 . 1 1 85 85 HIS HB2 H 1 3.169 0.014 . 2 . . . . 82 His HB2 . 16731 1 1053 . 1 1 85 85 HIS HB3 H 1 2.947 0.008 . 2 . . . . 82 His HB3 . 16731 1 1054 . 1 1 85 85 HIS HD2 H 1 6.898 0.006 . 1 . . . . 82 His HD2 . 16731 1 1055 . 1 1 85 85 HIS HE1 H 1 7.783 0.008 . 1 . . . . 82 His HE1 . 16731 1 1056 . 1 1 85 85 HIS C C 13 173.540 0.000 . 1 . . . . 82 His C . 16731 1 1057 . 1 1 85 85 HIS CA C 13 55.168 0.108 . 1 . . . . 82 His CA . 16731 1 1058 . 1 1 85 85 HIS CB C 13 32.083 0.153 . 1 . . . . 82 His CB . 16731 1 1059 . 1 1 85 85 HIS CD2 C 13 120.205 0.004 . 1 . . . . 82 His CD2 . 16731 1 1060 . 1 1 85 85 HIS CE1 C 13 138.517 0.036 . 1 . . . . 82 His CE1 . 16731 1 1061 . 1 1 86 86 ALA H H 1 7.161 0.005 . 1 . . . . 83 Ala H . 16731 1 1062 . 1 1 86 86 ALA HA H 1 4.116 0.007 . 1 . . . . 83 Ala HA . 16731 1 1063 . 1 1 86 86 ALA HB1 H 1 1.090 0.006 . 1 . . . . 83 Ala HB1 . 16731 1 1064 . 1 1 86 86 ALA HB2 H 1 1.090 0.006 . 1 . . . . 83 Ala HB2 . 16731 1 1065 . 1 1 86 86 ALA HB3 H 1 1.090 0.006 . 1 . . . . 83 Ala HB3 . 16731 1 1066 . 1 1 86 86 ALA C C 13 173.964 0.017 . 1 . . . . 83 Ala C . 16731 1 1067 . 1 1 86 86 ALA CA C 13 50.438 0.068 . 1 . . . . 83 Ala CA . 16731 1 1068 . 1 1 86 86 ALA CB C 13 22.347 0.130 . 1 . . . . 83 Ala CB . 16731 1 1069 . 1 1 86 86 ALA N N 15 122.250 0.025 . 1 . . . . 83 Ala N . 16731 1 1070 . 1 1 87 87 TYR H H 1 8.222 0.007 . 1 . . . . 84 Tyr H . 16731 1 1071 . 1 1 87 87 TYR HA H 1 4.921 0.013 . 1 . . . . 84 Tyr HA . 16731 1 1072 . 1 1 87 87 TYR HB2 H 1 2.809 0.011 . 2 . . . . 84 Tyr HB2 . 16731 1 1073 . 1 1 87 87 TYR HB3 H 1 2.798 0.014 . 2 . . . . 84 Tyr HB3 . 16731 1 1074 . 1 1 87 87 TYR HD1 H 1 6.767 0.007 . 3 . . . . 84 Tyr HD1 . 16731 1 1075 . 1 1 87 87 TYR HD2 H 1 6.767 0.007 . 3 . . . . 84 Tyr HD2 . 16731 1 1076 . 1 1 87 87 TYR HE1 H 1 6.546 0.010 . 3 . . . . 84 Tyr HE1 . 16731 1 1077 . 1 1 87 87 TYR HE2 H 1 6.546 0.010 . 3 . . . . 84 Tyr HE2 . 16731 1 1078 . 1 1 87 87 TYR C C 13 173.690 0.000 . 1 . . . . 84 Tyr C . 16731 1 1079 . 1 1 87 87 TYR CA C 13 53.813 0.123 . 1 . . . . 84 Tyr CA . 16731 1 1080 . 1 1 87 87 TYR CB C 13 40.661 0.045 . 1 . . . . 84 Tyr CB . 16731 1 1081 . 1 1 87 87 TYR CD1 C 13 133.173 0.066 . 3 . . . . 84 Tyr CD1 . 16731 1 1082 . 1 1 87 87 TYR CD2 C 13 133.173 0.066 . 3 . . . . 84 Tyr CD2 . 16731 1 1083 . 1 1 87 87 TYR CE1 C 13 118.408 0.040 . 3 . . . . 84 Tyr CE1 . 16731 1 1084 . 1 1 87 87 TYR CE2 C 13 118.408 0.040 . 3 . . . . 84 Tyr CE2 . 16731 1 1085 . 1 1 87 87 TYR N N 15 117.525 0.049 . 1 . . . . 84 Tyr N . 16731 1 1086 . 1 1 88 88 PRO HA H 1 4.830 0.029 . 1 . . . . 85 Pro HA . 16731 1 1087 . 1 1 88 88 PRO HB2 H 1 3.092 0.011 . 2 . . . . 85 Pro HB2 . 16731 1 1088 . 1 1 88 88 PRO HB3 H 1 2.004 0.009 . 2 . . . . 85 Pro HB3 . 16731 1 1089 . 1 1 88 88 PRO HD2 H 1 3.567 0.008 . 1 . . . . 85 Pro HD2 . 16731 1 1090 . 1 1 88 88 PRO HD3 H 1 3.567 0.008 . 1 . . . . 85 Pro HD3 . 16731 1 1091 . 1 1 88 88 PRO HG2 H 1 1.839 0.011 . 2 . . . . 85 Pro HG2 . 16731 1 1092 . 1 1 88 88 PRO HG3 H 1 1.830 0.011 . 2 . . . . 85 Pro HG3 . 16731 1 1093 . 1 1 88 88 PRO C C 13 177.076 0.016 . 1 . . . . 85 Pro C . 16731 1 1094 . 1 1 88 88 PRO CA C 13 63.338 0.038 . 1 . . . . 85 Pro CA . 16731 1 1095 . 1 1 88 88 PRO CB C 13 35.256 0.042 . 1 . . . . 85 Pro CB . 16731 1 1096 . 1 1 88 88 PRO CD C 13 50.522 0.012 . 1 . . . . 85 Pro CD . 16731 1 1097 . 1 1 88 88 PRO CG C 13 25.641 0.020 . 1 . . . . 85 Pro CG . 16731 1 1098 . 1 1 89 89 THR H H 1 8.148 0.007 . 1 . . . . 86 Thr H . 16731 1 1099 . 1 1 89 89 THR HA H 1 5.091 0.006 . 1 . . . . 86 Thr HA . 16731 1 1100 . 1 1 89 89 THR HB H 1 3.965 0.008 . 1 . . . . 86 Thr HB . 16731 1 1101 . 1 1 89 89 THR HG1 H 1 5.490 0.003 . 1 . . . . 86 Thr HG1 . 16731 1 1102 . 1 1 89 89 THR HG21 H 1 1.161 0.009 . 1 . . . . 86 Thr HG21 . 16731 1 1103 . 1 1 89 89 THR HG22 H 1 1.161 0.009 . 1 . . . . 86 Thr HG22 . 16731 1 1104 . 1 1 89 89 THR HG23 H 1 1.161 0.009 . 1 . . . . 86 Thr HG23 . 16731 1 1105 . 1 1 89 89 THR C C 13 171.154 0.015 . 1 . . . . 86 Thr C . 16731 1 1106 . 1 1 89 89 THR CA C 13 64.034 0.087 . 1 . . . . 86 Thr CA . 16731 1 1107 . 1 1 89 89 THR CB C 13 72.464 0.145 . 1 . . . . 86 Thr CB . 16731 1 1108 . 1 1 89 89 THR CG2 C 13 21.871 0.028 . 1 . . . . 86 Thr CG2 . 16731 1 1109 . 1 1 89 89 THR N N 15 117.211 0.027 . 1 . . . . 86 Thr N . 16731 1 1110 . 1 1 90 90 LEU H H 1 9.709 0.009 . 1 . . . . 87 Leu H . 16731 1 1111 . 1 1 90 90 LEU HA H 1 5.236 0.006 . 1 . . . . 87 Leu HA . 16731 1 1112 . 1 1 90 90 LEU HB2 H 1 1.967 0.010 . 2 . . . . 87 Leu HB2 . 16731 1 1113 . 1 1 90 90 LEU HB3 H 1 2.316 0.017 . 2 . . . . 87 Leu HB3 . 16731 1 1114 . 1 1 90 90 LEU HD11 H 1 1.366 0.006 . 2 . . . . 87 Leu HD11 . 16731 1 1115 . 1 1 90 90 LEU HD12 H 1 1.366 0.006 . 2 . . . . 87 Leu HD12 . 16731 1 1116 . 1 1 90 90 LEU HD13 H 1 1.366 0.006 . 2 . . . . 87 Leu HD13 . 16731 1 1117 . 1 1 90 90 LEU HD21 H 1 1.242 0.010 . 2 . . . . 87 Leu HD21 . 16731 1 1118 . 1 1 90 90 LEU HD22 H 1 1.242 0.010 . 2 . . . . 87 Leu HD22 . 16731 1 1119 . 1 1 90 90 LEU HD23 H 1 1.242 0.010 . 2 . . . . 87 Leu HD23 . 16731 1 1120 . 1 1 90 90 LEU HG H 1 2.271 0.010 . 1 . . . . 87 Leu HG . 16731 1 1121 . 1 1 90 90 LEU C C 13 174.818 0.011 . 1 . . . . 87 Leu C . 16731 1 1122 . 1 1 90 90 LEU CA C 13 54.736 0.112 . 1 . . . . 87 Leu CA . 16731 1 1123 . 1 1 90 90 LEU CB C 13 42.153 0.117 . 1 . . . . 87 Leu CB . 16731 1 1124 . 1 1 90 90 LEU CD1 C 13 25.968 0.045 . 2 . . . . 87 Leu CD1 . 16731 1 1125 . 1 1 90 90 LEU CD2 C 13 25.428 0.017 . 2 . . . . 87 Leu CD2 . 16731 1 1126 . 1 1 90 90 LEU CG C 13 29.411 0.015 . 1 . . . . 87 Leu CG . 16731 1 1127 . 1 1 90 90 LEU N N 15 129.694 0.048 . 1 . . . . 87 Leu N . 16731 1 1128 . 1 1 91 91 LEU H H 1 8.537 0.005 . 1 . . . . 88 Leu H . 16731 1 1129 . 1 1 91 91 LEU HA H 1 4.853 0.008 . 1 . . . . 88 Leu HA . 16731 1 1130 . 1 1 91 91 LEU HB2 H 1 1.582 0.013 . 2 . . . . 88 Leu HB2 . 16731 1 1131 . 1 1 91 91 LEU HB3 H 1 1.106 0.008 . 2 . . . . 88 Leu HB3 . 16731 1 1132 . 1 1 91 91 LEU HD11 H 1 0.722 0.012 . 2 . . . . 88 Leu HD11 . 16731 1 1133 . 1 1 91 91 LEU HD12 H 1 0.722 0.012 . 2 . . . . 88 Leu HD12 . 16731 1 1134 . 1 1 91 91 LEU HD13 H 1 0.722 0.012 . 2 . . . . 88 Leu HD13 . 16731 1 1135 . 1 1 91 91 LEU HD21 H 1 0.463 0.011 . 2 . . . . 88 Leu HD21 . 16731 1 1136 . 1 1 91 91 LEU HD22 H 1 0.463 0.011 . 2 . . . . 88 Leu HD22 . 16731 1 1137 . 1 1 91 91 LEU HD23 H 1 0.463 0.011 . 2 . . . . 88 Leu HD23 . 16731 1 1138 . 1 1 91 91 LEU HG H 1 1.591 0.008 . 1 . . . . 88 Leu HG . 16731 1 1139 . 1 1 91 91 LEU C C 13 174.755 0.016 . 1 . . . . 88 Leu C . 16731 1 1140 . 1 1 91 91 LEU CA C 13 53.320 0.057 . 1 . . . . 88 Leu CA . 16731 1 1141 . 1 1 91 91 LEU CB C 13 45.940 0.092 . 1 . . . . 88 Leu CB . 16731 1 1142 . 1 1 91 91 LEU CD1 C 13 23.706 0.026 . 2 . . . . 88 Leu CD1 . 16731 1 1143 . 1 1 91 91 LEU CD2 C 13 25.975 0.026 . 2 . . . . 88 Leu CD2 . 16731 1 1144 . 1 1 91 91 LEU CG C 13 26.449 0.000 . 1 . . . . 88 Leu CG . 16731 1 1145 . 1 1 91 91 LEU N N 15 121.600 0.025 . 1 . . . . 88 Leu N . 16731 1 1146 . 1 1 92 92 PHE H H 1 8.324 0.007 . 1 . . . . 89 Phe H . 16731 1 1147 . 1 1 92 92 PHE HA H 1 5.457 0.005 . 1 . . . . 89 Phe HA . 16731 1 1148 . 1 1 92 92 PHE HB2 H 1 3.102 0.010 . 2 . . . . 89 Phe HB2 . 16731 1 1149 . 1 1 92 92 PHE HB3 H 1 2.555 0.006 . 2 . . . . 89 Phe HB3 . 16731 1 1150 . 1 1 92 92 PHE HD1 H 1 6.687 0.010 . 3 . . . . 89 Phe HD1 . 16731 1 1151 . 1 1 92 92 PHE HD2 H 1 6.687 0.010 . 3 . . . . 89 Phe HD2 . 16731 1 1152 . 1 1 92 92 PHE HE1 H 1 6.479 0.013 . 3 . . . . 89 Phe HE1 . 16731 1 1153 . 1 1 92 92 PHE HE2 H 1 6.479 0.013 . 3 . . . . 89 Phe HE2 . 16731 1 1154 . 1 1 92 92 PHE HZ H 1 6.855 0.013 . 1 . . . . 89 Phe HZ . 16731 1 1155 . 1 1 92 92 PHE C C 13 175.309 0.016 . 1 . . . . 89 Phe C . 16731 1 1156 . 1 1 92 92 PHE CA C 13 57.059 0.058 . 1 . . . . 89 Phe CA . 16731 1 1157 . 1 1 92 92 PHE CB C 13 39.722 0.059 . 1 . . . . 89 Phe CB . 16731 1 1158 . 1 1 92 92 PHE CD1 C 13 132.464 0.047 . 3 . . . . 89 Phe CD1 . 16731 1 1159 . 1 1 92 92 PHE CD2 C 13 132.464 0.047 . 3 . . . . 89 Phe CD2 . 16731 1 1160 . 1 1 92 92 PHE CE1 C 13 131.098 0.052 . 3 . . . . 89 Phe CE1 . 16731 1 1161 . 1 1 92 92 PHE CE2 C 13 131.098 0.052 . 3 . . . . 89 Phe CE2 . 16731 1 1162 . 1 1 92 92 PHE CZ C 13 130.542 0.000 . 1 . . . . 89 Phe CZ . 16731 1 1163 . 1 1 92 92 PHE N N 15 119.311 0.030 . 1 . . . . 89 Phe N . 16731 1 1164 . 1 1 93 93 ILE H H 1 9.843 0.005 . 1 . . . . 90 Ile H . 16731 1 1165 . 1 1 93 93 ILE HA H 1 4.992 0.013 . 1 . . . . 90 Ile HA . 16731 1 1166 . 1 1 93 93 ILE HB H 1 1.586 0.010 . 1 . . . . 90 Ile HB . 16731 1 1167 . 1 1 93 93 ILE HD11 H 1 0.486 0.012 . 1 . . . . 90 Ile HD11 . 16731 1 1168 . 1 1 93 93 ILE HD12 H 1 0.486 0.012 . 1 . . . . 90 Ile HD12 . 16731 1 1169 . 1 1 93 93 ILE HD13 H 1 0.486 0.012 . 1 . . . . 90 Ile HD13 . 16731 1 1170 . 1 1 93 93 ILE HG12 H 1 1.395 0.006 . 2 . . . . 90 Ile HG12 . 16731 1 1171 . 1 1 93 93 ILE HG13 H 1 0.585 0.012 . 2 . . . . 90 Ile HG13 . 16731 1 1172 . 1 1 93 93 ILE HG21 H 1 1.133 0.010 . 1 . . . . 90 Ile HG21 . 16731 1 1173 . 1 1 93 93 ILE HG22 H 1 1.133 0.010 . 1 . . . . 90 Ile HG22 . 16731 1 1174 . 1 1 93 93 ILE HG23 H 1 1.133 0.010 . 1 . . . . 90 Ile HG23 . 16731 1 1175 . 1 1 93 93 ILE C C 13 174.831 0.012 . 1 . . . . 90 Ile C . 16731 1 1176 . 1 1 93 93 ILE CA C 13 60.207 0.054 . 1 . . . . 90 Ile CA . 16731 1 1177 . 1 1 93 93 ILE CB C 13 42.949 0.079 . 1 . . . . 90 Ile CB . 16731 1 1178 . 1 1 93 93 ILE CD1 C 13 13.665 0.017 . 1 . . . . 90 Ile CD1 . 16731 1 1179 . 1 1 93 93 ILE CG1 C 13 28.555 0.013 . 1 . . . . 90 Ile CG1 . 16731 1 1180 . 1 1 93 93 ILE CG2 C 13 17.480 0.016 . 1 . . . . 90 Ile CG2 . 16731 1 1181 . 1 1 93 93 ILE N N 15 127.697 0.022 . 1 . . . . 90 Ile N . 16731 1 1182 . 1 1 94 94 ASN H H 1 8.813 0.009 . 1 . . . . 91 Asn H . 16731 1 1183 . 1 1 94 94 ASN HA H 1 5.131 0.008 . 1 . . . . 91 Asn HA . 16731 1 1184 . 1 1 94 94 ASN HB2 H 1 3.622 0.009 . 2 . . . . 91 Asn HB2 . 16731 1 1185 . 1 1 94 94 ASN HB3 H 1 2.741 0.004 . 2 . . . . 91 Asn HB3 . 16731 1 1186 . 1 1 94 94 ASN HD21 H 1 7.709 0.007 . 1 . . . . 91 Asn HD21 . 16731 1 1187 . 1 1 94 94 ASN HD22 H 1 7.546 0.004 . 1 . . . . 91 Asn HD22 . 16731 1 1188 . 1 1 94 94 ASN C C 13 177.278 0.010 . 1 . . . . 91 Asn C . 16731 1 1189 . 1 1 94 94 ASN CA C 13 51.481 0.046 . 1 . . . . 91 Asn CA . 16731 1 1190 . 1 1 94 94 ASN CB C 13 39.160 0.099 . 1 . . . . 91 Asn CB . 16731 1 1191 . 1 1 94 94 ASN N N 15 122.908 0.028 . 1 . . . . 91 Asn N . 16731 1 1192 . 1 1 94 94 ASN ND2 N 15 112.781 0.029 . 1 . . . . 91 Asn ND2 . 16731 1 1193 . 1 1 95 95 SER H H 1 8.888 0.006 . 1 . . . . 92 Ser H . 16731 1 1194 . 1 1 95 95 SER HA H 1 4.060 0.006 . 1 . . . . 92 Ser HA . 16731 1 1195 . 1 1 95 95 SER HB2 H 1 4.220 0.014 . 2 . . . . 92 Ser HB2 . 16731 1 1196 . 1 1 95 95 SER HB3 H 1 3.887 0.003 . 2 . . . . 92 Ser HB3 . 16731 1 1197 . 1 1 95 95 SER C C 13 175.026 0.020 . 1 . . . . 92 Ser C . 16731 1 1198 . 1 1 95 95 SER CA C 13 61.527 0.065 . 1 . . . . 92 Ser CA . 16731 1 1199 . 1 1 95 95 SER CB C 13 62.856 0.098 . 1 . . . . 92 Ser CB . 16731 1 1200 . 1 1 95 95 SER N N 15 112.183 0.016 . 1 . . . . 92 Ser N . 16731 1 1201 . 1 1 96 96 SER H H 1 7.736 0.005 . 1 . . . . 93 Ser H . 16731 1 1202 . 1 1 96 96 SER HA H 1 4.680 0.011 . 1 . . . . 93 Ser HA . 16731 1 1203 . 1 1 96 96 SER HB2 H 1 4.076 0.000 . 2 . . . . 93 Ser HB2 . 16731 1 1204 . 1 1 96 96 SER HB3 H 1 3.992 0.007 . 2 . . . . 93 Ser HB3 . 16731 1 1205 . 1 1 96 96 SER C C 13 174.999 0.012 . 1 . . . . 93 Ser C . 16731 1 1206 . 1 1 96 96 SER CA C 13 58.962 0.111 . 1 . . . . 93 Ser CA . 16731 1 1207 . 1 1 96 96 SER CB C 13 63.580 0.121 . 1 . . . . 93 Ser CB . 16731 1 1208 . 1 1 96 96 SER N N 15 116.126 0.024 . 1 . . . . 93 Ser N . 16731 1 1209 . 1 1 97 97 GLY H H 1 8.817 0.005 . 1 . . . . 94 Gly H . 16731 1 1210 . 1 1 97 97 GLY HA2 H 1 4.474 0.005 . 2 . . . . 94 Gly HA2 . 16731 1 1211 . 1 1 97 97 GLY HA3 H 1 3.590 0.009 . 2 . . . . 94 Gly HA3 . 16731 1 1212 . 1 1 97 97 GLY C C 13 175.020 0.023 . 1 . . . . 94 Gly C . 16731 1 1213 . 1 1 97 97 GLY CA C 13 45.187 0.051 . 1 . . . . 94 Gly CA . 16731 1 1214 . 1 1 97 97 GLY N N 15 109.165 0.016 . 1 . . . . 94 Gly N . 16731 1 1215 . 1 1 98 98 GLU H H 1 7.985 0.006 . 1 . . . . 95 Glu H . 16731 1 1216 . 1 1 98 98 GLU HA H 1 4.637 0.004 . 1 . . . . 95 Glu HA . 16731 1 1217 . 1 1 98 98 GLU HB2 H 1 2.034 0.009 . 1 . . . . 95 Glu HB2 . 16731 1 1218 . 1 1 98 98 GLU HB3 H 1 2.034 0.009 . 1 . . . . 95 Glu HB3 . 16731 1 1219 . 1 1 98 98 GLU HG2 H 1 2.246 0.006 . 1 . . . . 95 Glu HG2 . 16731 1 1220 . 1 1 98 98 GLU HG3 H 1 2.246 0.006 . 1 . . . . 95 Glu HG3 . 16731 1 1221 . 1 1 98 98 GLU C C 13 175.608 0.008 . 1 . . . . 95 Glu C . 16731 1 1222 . 1 1 98 98 GLU CA C 13 55.172 0.107 . 1 . . . . 95 Glu CA . 16731 1 1223 . 1 1 98 98 GLU CB C 13 30.581 0.103 . 1 . . . . 95 Glu CB . 16731 1 1224 . 1 1 98 98 GLU CG C 13 35.934 0.000 . 1 . . . . 95 Glu CG . 16731 1 1225 . 1 1 98 98 GLU N N 15 122.595 0.030 . 1 . . . . 95 Glu N . 16731 1 1226 . 1 1 99 99 VAL H H 1 9.009 0.007 . 1 . . . . 96 Val H . 16731 1 1227 . 1 1 99 99 VAL HA H 1 4.031 0.009 . 1 . . . . 96 Val HA . 16731 1 1228 . 1 1 99 99 VAL HB H 1 2.190 0.018 . 1 . . . . 96 Val HB . 16731 1 1229 . 1 1 99 99 VAL HG11 H 1 0.987 0.015 . 2 . . . . 96 Val HG11 . 16731 1 1230 . 1 1 99 99 VAL HG12 H 1 0.987 0.015 . 2 . . . . 96 Val HG12 . 16731 1 1231 . 1 1 99 99 VAL HG13 H 1 0.987 0.015 . 2 . . . . 96 Val HG13 . 16731 1 1232 . 1 1 99 99 VAL HG21 H 1 0.934 0.010 . 2 . . . . 96 Val HG21 . 16731 1 1233 . 1 1 99 99 VAL HG22 H 1 0.934 0.010 . 2 . . . . 96 Val HG22 . 16731 1 1234 . 1 1 99 99 VAL HG23 H 1 0.934 0.010 . 2 . . . . 96 Val HG23 . 16731 1 1235 . 1 1 99 99 VAL C C 13 176.820 0.014 . 1 . . . . 96 Val C . 16731 1 1236 . 1 1 99 99 VAL CA C 13 63.829 0.113 . 1 . . . . 96 Val CA . 16731 1 1237 . 1 1 99 99 VAL CB C 13 32.229 0.071 . 1 . . . . 96 Val CB . 16731 1 1238 . 1 1 99 99 VAL CG1 C 13 24.219 0.003 . 2 . . . . 96 Val CG1 . 16731 1 1239 . 1 1 99 99 VAL CG2 C 13 22.802 0.047 . 2 . . . . 96 Val CG2 . 16731 1 1240 . 1 1 99 99 VAL N N 15 123.361 0.032 . 1 . . . . 96 Val N . 16731 1 1241 . 1 1 100 100 VAL H H 1 9.559 0.005 . 1 . . . . 97 Val H . 16731 1 1242 . 1 1 100 100 VAL HA H 1 4.261 0.004 . 1 . . . . 97 Val HA . 16731 1 1243 . 1 1 100 100 VAL HB H 1 2.052 0.008 . 1 . . . . 97 Val HB . 16731 1 1244 . 1 1 100 100 VAL HG11 H 1 1.041 0.007 . 2 . . . . 97 Val HG11 . 16731 1 1245 . 1 1 100 100 VAL HG12 H 1 1.041 0.007 . 2 . . . . 97 Val HG12 . 16731 1 1246 . 1 1 100 100 VAL HG13 H 1 1.041 0.007 . 2 . . . . 97 Val HG13 . 16731 1 1247 . 1 1 100 100 VAL HG21 H 1 1.041 0.007 . 2 . . . . 97 Val HG21 . 16731 1 1248 . 1 1 100 100 VAL HG22 H 1 1.041 0.007 . 2 . . . . 97 Val HG22 . 16731 1 1249 . 1 1 100 100 VAL HG23 H 1 1.041 0.007 . 2 . . . . 97 Val HG23 . 16731 1 1250 . 1 1 100 100 VAL C C 13 175.816 0.014 . 1 . . . . 97 Val C . 16731 1 1251 . 1 1 100 100 VAL CA C 13 63.184 0.099 . 1 . . . . 97 Val CA . 16731 1 1252 . 1 1 100 100 VAL CB C 13 33.196 0.094 . 1 . . . . 97 Val CB . 16731 1 1253 . 1 1 100 100 VAL CG1 C 13 21.379 0.000 . 2 . . . . 97 Val CG1 . 16731 1 1254 . 1 1 100 100 VAL CG2 C 13 21.170 0.000 . 2 . . . . 97 Val CG2 . 16731 1 1255 . 1 1 100 100 VAL N N 15 128.926 0.042 . 1 . . . . 97 Val N . 16731 1 1256 . 1 1 101 101 TYR H H 1 7.989 0.004 . 1 . . . . 98 Tyr H . 16731 1 1257 . 1 1 101 101 TYR HA H 1 4.838 0.010 . 1 . . . . 98 Tyr HA . 16731 1 1258 . 1 1 101 101 TYR HB2 H 1 3.244 0.010 . 2 . . . . 98 Tyr HB2 . 16731 1 1259 . 1 1 101 101 TYR HB3 H 1 2.258 0.006 . 2 . . . . 98 Tyr HB3 . 16731 1 1260 . 1 1 101 101 TYR HD1 H 1 6.691 0.012 . 3 . . . . 98 Tyr HD1 . 16731 1 1261 . 1 1 101 101 TYR HD2 H 1 6.691 0.012 . 3 . . . . 98 Tyr HD2 . 16731 1 1262 . 1 1 101 101 TYR HE1 H 1 6.709 0.007 . 3 . . . . 98 Tyr HE1 . 16731 1 1263 . 1 1 101 101 TYR HE2 H 1 6.709 0.007 . 3 . . . . 98 Tyr HE2 . 16731 1 1264 . 1 1 101 101 TYR C C 13 171.407 0.019 . 1 . . . . 98 Tyr C . 16731 1 1265 . 1 1 101 101 TYR CA C 13 58.075 0.100 . 1 . . . . 98 Tyr CA . 16731 1 1266 . 1 1 101 101 TYR CB C 13 41.286 0.088 . 1 . . . . 98 Tyr CB . 16731 1 1267 . 1 1 101 101 TYR CD1 C 13 132.429 0.049 . 3 . . . . 98 Tyr CD1 . 16731 1 1268 . 1 1 101 101 TYR CD2 C 13 132.429 0.049 . 3 . . . . 98 Tyr CD2 . 16731 1 1269 . 1 1 101 101 TYR CE1 C 13 119.531 0.064 . 3 . . . . 98 Tyr CE1 . 16731 1 1270 . 1 1 101 101 TYR CE2 C 13 119.531 0.064 . 3 . . . . 98 Tyr CE2 . 16731 1 1271 . 1 1 101 101 TYR N N 15 119.655 0.027 . 1 . . . . 98 Tyr N . 16731 1 1272 . 1 1 102 102 ARG H H 1 7.027 0.010 . 1 . . . . 99 Arg H . 16731 1 1273 . 1 1 102 102 ARG HA H 1 5.302 0.008 . 1 . . . . 99 Arg HA . 16731 1 1274 . 1 1 102 102 ARG HB2 H 1 1.628 0.011 . 1 . . . . 99 Arg HB2 . 16731 1 1275 . 1 1 102 102 ARG HB3 H 1 1.628 0.011 . 1 . . . . 99 Arg HB3 . 16731 1 1276 . 1 1 102 102 ARG HD2 H 1 3.261 0.009 . 2 . . . . 99 Arg HD2 . 16731 1 1277 . 1 1 102 102 ARG HD3 H 1 3.140 0.006 . 2 . . . . 99 Arg HD3 . 16731 1 1278 . 1 1 102 102 ARG HG2 H 1 1.354 0.007 . 1 . . . . 99 Arg HG2 . 16731 1 1279 . 1 1 102 102 ARG HG3 H 1 1.354 0.007 . 1 . . . . 99 Arg HG3 . 16731 1 1280 . 1 1 102 102 ARG C C 13 172.324 0.018 . 1 . . . . 99 Arg C . 16731 1 1281 . 1 1 102 102 ARG CA C 13 54.086 0.092 . 1 . . . . 99 Arg CA . 16731 1 1282 . 1 1 102 102 ARG CB C 13 35.015 0.038 . 1 . . . . 99 Arg CB . 16731 1 1283 . 1 1 102 102 ARG CD C 13 43.744 0.044 . 1 . . . . 99 Arg CD . 16731 1 1284 . 1 1 102 102 ARG CG C 13 26.515 0.000 . 1 . . . . 99 Arg CG . 16731 1 1285 . 1 1 102 102 ARG N N 15 125.987 0.029 . 1 . . . . 99 Arg N . 16731 1 1286 . 1 1 103 103 LEU H H 1 8.884 0.005 . 1 . . . . 100 Leu H . 16731 1 1287 . 1 1 103 103 LEU HA H 1 4.671 0.007 . 1 . . . . 100 Leu HA . 16731 1 1288 . 1 1 103 103 LEU HB2 H 1 1.932 0.008 . 2 . . . . 100 Leu HB2 . 16731 1 1289 . 1 1 103 103 LEU HB3 H 1 1.700 0.010 . 2 . . . . 100 Leu HB3 . 16731 1 1290 . 1 1 103 103 LEU HD11 H 1 1.112 0.018 . 2 . . . . 100 Leu HD11 . 16731 1 1291 . 1 1 103 103 LEU HD12 H 1 1.112 0.018 . 2 . . . . 100 Leu HD12 . 16731 1 1292 . 1 1 103 103 LEU HD13 H 1 1.112 0.018 . 2 . . . . 100 Leu HD13 . 16731 1 1293 . 1 1 103 103 LEU HD21 H 1 1.152 0.011 . 2 . . . . 100 Leu HD21 . 16731 1 1294 . 1 1 103 103 LEU HD22 H 1 1.152 0.011 . 2 . . . . 100 Leu HD22 . 16731 1 1295 . 1 1 103 103 LEU HD23 H 1 1.152 0.011 . 2 . . . . 100 Leu HD23 . 16731 1 1296 . 1 1 103 103 LEU HG H 1 1.722 0.020 . 1 . . . . 100 Leu HG . 16731 1 1297 . 1 1 103 103 LEU C C 13 174.434 0.020 . 1 . . . . 100 Leu C . 16731 1 1298 . 1 1 103 103 LEU CA C 13 54.134 0.063 . 1 . . . . 100 Leu CA . 16731 1 1299 . 1 1 103 103 LEU CB C 13 45.870 0.068 . 1 . . . . 100 Leu CB . 16731 1 1300 . 1 1 103 103 LEU CD1 C 13 26.115 0.064 . 2 . . . . 100 Leu CD1 . 16731 1 1301 . 1 1 103 103 LEU CD2 C 13 25.301 0.014 . 2 . . . . 100 Leu CD2 . 16731 1 1302 . 1 1 103 103 LEU CG C 13 27.682 0.001 . 1 . . . . 100 Leu CG . 16731 1 1303 . 1 1 103 103 LEU N N 15 125.913 0.031 . 1 . . . . 100 Leu N . 16731 1 1304 . 1 1 104 104 VAL H H 1 8.611 0.008 . 1 . . . . 101 Val H . 16731 1 1305 . 1 1 104 104 VAL HA H 1 4.764 0.008 . 1 . . . . 101 Val HA . 16731 1 1306 . 1 1 104 104 VAL HB H 1 1.961 0.007 . 1 . . . . 101 Val HB . 16731 1 1307 . 1 1 104 104 VAL HG11 H 1 0.976 0.010 . 2 . . . . 101 Val HG11 . 16731 1 1308 . 1 1 104 104 VAL HG12 H 1 0.976 0.010 . 2 . . . . 101 Val HG12 . 16731 1 1309 . 1 1 104 104 VAL HG13 H 1 0.976 0.010 . 2 . . . . 101 Val HG13 . 16731 1 1310 . 1 1 104 104 VAL HG21 H 1 0.796 0.011 . 2 . . . . 101 Val HG21 . 16731 1 1311 . 1 1 104 104 VAL HG22 H 1 0.796 0.011 . 2 . . . . 101 Val HG22 . 16731 1 1312 . 1 1 104 104 VAL HG23 H 1 0.796 0.011 . 2 . . . . 101 Val HG23 . 16731 1 1313 . 1 1 104 104 VAL C C 13 176.438 0.016 . 1 . . . . 101 Val C . 16731 1 1314 . 1 1 104 104 VAL CA C 13 61.544 0.071 . 1 . . . . 101 Val CA . 16731 1 1315 . 1 1 104 104 VAL CB C 13 33.330 0.094 . 1 . . . . 101 Val CB . 16731 1 1316 . 1 1 104 104 VAL CG1 C 13 20.893 0.000 . 2 . . . . 101 Val CG1 . 16731 1 1317 . 1 1 104 104 VAL CG2 C 13 21.086 0.026 . 2 . . . . 101 Val CG2 . 16731 1 1318 . 1 1 104 104 VAL N N 15 126.194 0.029 . 1 . . . . 101 Val N . 16731 1 1319 . 1 1 105 105 GLY H H 1 8.247 0.004 . 1 . . . . 102 Gly H . 16731 1 1320 . 1 1 105 105 GLY HA2 H 1 4.533 0.009 . 2 . . . . 102 Gly HA2 . 16731 1 1321 . 1 1 105 105 GLY HA3 H 1 3.593 0.007 . 2 . . . . 102 Gly HA3 . 16731 1 1322 . 1 1 105 105 GLY C C 13 171.628 0.019 . 1 . . . . 102 Gly C . 16731 1 1323 . 1 1 105 105 GLY CA C 13 43.621 0.063 . 1 . . . . 102 Gly CA . 16731 1 1324 . 1 1 105 105 GLY N N 15 114.816 0.022 . 1 . . . . 102 Gly N . 16731 1 1325 . 1 1 106 106 ALA H H 1 8.269 0.007 . 1 . . . . 103 Ala H . 16731 1 1326 . 1 1 106 106 ALA HA H 1 4.347 0.006 . 1 . . . . 103 Ala HA . 16731 1 1327 . 1 1 106 106 ALA HB1 H 1 1.300 0.006 . 1 . . . . 103 Ala HB1 . 16731 1 1328 . 1 1 106 106 ALA HB2 H 1 1.300 0.006 . 1 . . . . 103 Ala HB2 . 16731 1 1329 . 1 1 106 106 ALA HB3 H 1 1.300 0.006 . 1 . . . . 103 Ala HB3 . 16731 1 1330 . 1 1 106 106 ALA C C 13 176.362 0.013 . 1 . . . . 103 Ala C . 16731 1 1331 . 1 1 106 106 ALA CA C 13 51.795 0.080 . 1 . . . . 103 Ala CA . 16731 1 1332 . 1 1 106 106 ALA CB C 13 20.284 0.050 . 1 . . . . 103 Ala CB . 16731 1 1333 . 1 1 106 106 ALA N N 15 120.356 0.033 . 1 . . . . 103 Ala N . 16731 1 1334 . 1 1 107 107 GLU H H 1 7.329 0.006 . 1 . . . . 104 Glu H . 16731 1 1335 . 1 1 107 107 GLU HA H 1 4.538 0.006 . 1 . . . . 104 Glu HA . 16731 1 1336 . 1 1 107 107 GLU HB2 H 1 2.222 0.009 . 2 . . . . 104 Glu HB2 . 16731 1 1337 . 1 1 107 107 GLU HB3 H 1 1.595 0.012 . 2 . . . . 104 Glu HB3 . 16731 1 1338 . 1 1 107 107 GLU HG2 H 1 2.231 0.000 . 1 . . . . 104 Glu HG2 . 16731 1 1339 . 1 1 107 107 GLU HG3 H 1 2.231 0.000 . 1 . . . . 104 Glu HG3 . 16731 1 1340 . 1 1 107 107 GLU C C 13 175.040 0.012 . 1 . . . . 104 Glu C . 16731 1 1341 . 1 1 107 107 GLU CA C 13 54.914 0.084 . 1 . . . . 104 Glu CA . 16731 1 1342 . 1 1 107 107 GLU CB C 13 33.286 0.143 . 1 . . . . 104 Glu CB . 16731 1 1343 . 1 1 107 107 GLU CG C 13 35.975 0.000 . 1 . . . . 104 Glu CG . 16731 1 1344 . 1 1 107 107 GLU N N 15 120.152 0.029 . 1 . . . . 104 Glu N . 16731 1 1345 . 1 1 108 108 ASP H H 1 8.554 0.007 . 1 . . . . 105 Asp H . 16731 1 1346 . 1 1 108 108 ASP HA H 1 4.634 0.004 . 1 . . . . 105 Asp HA . 16731 1 1347 . 1 1 108 108 ASP HB2 H 1 2.853 0.011 . 2 . . . . 105 Asp HB2 . 16731 1 1348 . 1 1 108 108 ASP HB3 H 1 2.777 0.004 . 2 . . . . 105 Asp HB3 . 16731 1 1349 . 1 1 108 108 ASP C C 13 176.394 0.017 . 1 . . . . 105 Asp C . 16731 1 1350 . 1 1 108 108 ASP CA C 13 54.107 0.055 . 1 . . . . 105 Asp CA . 16731 1 1351 . 1 1 108 108 ASP CB C 13 42.041 0.083 . 1 . . . . 105 Asp CB . 16731 1 1352 . 1 1 108 108 ASP N N 15 118.174 0.029 . 1 . . . . 105 Asp N . 16731 1 1353 . 1 1 109 109 ALA H H 1 9.016 0.005 . 1 . . . . 106 Ala H . 16731 1 1354 . 1 1 109 109 ALA HA H 1 4.103 0.009 . 1 . . . . 106 Ala HA . 16731 1 1355 . 1 1 109 109 ALA HB1 H 1 1.632 0.007 . 1 . . . . 106 Ala HB1 . 16731 1 1356 . 1 1 109 109 ALA HB2 H 1 1.632 0.007 . 1 . . . . 106 Ala HB2 . 16731 1 1357 . 1 1 109 109 ALA HB3 H 1 1.632 0.007 . 1 . . . . 106 Ala HB3 . 16731 1 1358 . 1 1 109 109 ALA C C 13 174.735 0.000 . 1 . . . . 106 Ala C . 16731 1 1359 . 1 1 109 109 ALA CA C 13 57.407 0.099 . 1 . . . . 106 Ala CA . 16731 1 1360 . 1 1 109 109 ALA CB C 13 16.979 0.092 . 1 . . . . 106 Ala CB . 16731 1 1361 . 1 1 109 109 ALA N N 15 120.985 0.021 . 1 . . . . 106 Ala N . 16731 1 1362 . 1 1 110 110 PRO HA H 1 4.287 0.009 . 1 . . . . 107 Pro HA . 16731 1 1363 . 1 1 110 110 PRO HB2 H 1 2.323 0.009 . 2 . . . . 107 Pro HB2 . 16731 1 1364 . 1 1 110 110 PRO HB3 H 1 1.936 0.003 . 2 . . . . 107 Pro HB3 . 16731 1 1365 . 1 1 110 110 PRO HD2 H 1 3.887 0.008 . 2 . . . . 107 Pro HD2 . 16731 1 1366 . 1 1 110 110 PRO HD3 H 1 3.751 0.014 . 2 . . . . 107 Pro HD3 . 16731 1 1367 . 1 1 110 110 PRO HG2 H 1 2.205 0.007 . 2 . . . . 107 Pro HG2 . 16731 1 1368 . 1 1 110 110 PRO HG3 H 1 2.033 0.005 . 2 . . . . 107 Pro HG3 . 16731 1 1369 . 1 1 110 110 PRO C C 13 180.460 0.017 . 1 . . . . 107 Pro C . 16731 1 1370 . 1 1 110 110 PRO CA C 13 66.077 0.033 . 1 . . . . 107 Pro CA . 16731 1 1371 . 1 1 110 110 PRO CB C 13 30.845 0.096 . 1 . . . . 107 Pro CB . 16731 1 1372 . 1 1 110 110 PRO CD C 13 49.800 0.010 . 1 . . . . 107 Pro CD . 16731 1 1373 . 1 1 110 110 PRO CG C 13 28.569 0.057 . 1 . . . . 107 Pro CG . 16731 1 1374 . 1 1 111 111 GLU H H 1 7.445 0.004 . 1 . . . . 108 Glu H . 16731 1 1375 . 1 1 111 111 GLU HA H 1 4.116 0.006 . 1 . . . . 108 Glu HA . 16731 1 1376 . 1 1 111 111 GLU HB2 H 1 2.208 0.003 . 2 . . . . 108 Glu HB2 . 16731 1 1377 . 1 1 111 111 GLU HB3 H 1 2.042 0.009 . 2 . . . . 108 Glu HB3 . 16731 1 1378 . 1 1 111 111 GLU HG2 H 1 2.433 0.005 . 1 . . . . 108 Glu HG2 . 16731 1 1379 . 1 1 111 111 GLU HG3 H 1 2.433 0.005 . 1 . . . . 108 Glu HG3 . 16731 1 1380 . 1 1 111 111 GLU C C 13 178.177 0.015 . 1 . . . . 108 Glu C . 16731 1 1381 . 1 1 111 111 GLU CA C 13 58.952 0.103 . 1 . . . . 108 Glu CA . 16731 1 1382 . 1 1 111 111 GLU CB C 13 30.123 0.133 . 1 . . . . 108 Glu CB . 16731 1 1383 . 1 1 111 111 GLU CG C 13 36.563 0.000 . 1 . . . . 108 Glu CG . 16731 1 1384 . 1 1 111 111 GLU N N 15 118.216 0.034 . 1 . . . . 108 Glu N . 16731 1 1385 . 1 1 112 112 LEU H H 1 8.689 0.006 . 1 . . . . 109 Leu H . 16731 1 1386 . 1 1 112 112 LEU HA H 1 3.856 0.007 . 1 . . . . 109 Leu HA . 16731 1 1387 . 1 1 112 112 LEU HB2 H 1 1.616 0.025 . 2 . . . . 109 Leu HB2 . 16731 1 1388 . 1 1 112 112 LEU HB3 H 1 1.905 0.013 . 2 . . . . 109 Leu HB3 . 16731 1 1389 . 1 1 112 112 LEU HD11 H 1 1.075 0.010 . 2 . . . . 109 Leu HD11 . 16731 1 1390 . 1 1 112 112 LEU HD12 H 1 1.075 0.010 . 2 . . . . 109 Leu HD12 . 16731 1 1391 . 1 1 112 112 LEU HD13 H 1 1.075 0.010 . 2 . . . . 109 Leu HD13 . 16731 1 1392 . 1 1 112 112 LEU HD21 H 1 0.958 0.009 . 2 . . . . 109 Leu HD21 . 16731 1 1393 . 1 1 112 112 LEU HD22 H 1 0.958 0.009 . 2 . . . . 109 Leu HD22 . 16731 1 1394 . 1 1 112 112 LEU HD23 H 1 0.958 0.009 . 2 . . . . 109 Leu HD23 . 16731 1 1395 . 1 1 112 112 LEU HG H 1 1.583 0.014 . 1 . . . . 109 Leu HG . 16731 1 1396 . 1 1 112 112 LEU C C 13 178.311 0.005 . 1 . . . . 109 Leu C . 16731 1 1397 . 1 1 112 112 LEU CA C 13 59.264 0.098 . 1 . . . . 109 Leu CA . 16731 1 1398 . 1 1 112 112 LEU CB C 13 42.015 0.111 . 1 . . . . 109 Leu CB . 16731 1 1399 . 1 1 112 112 LEU CD1 C 13 26.060 0.020 . 2 . . . . 109 Leu CD1 . 16731 1 1400 . 1 1 112 112 LEU CD2 C 13 26.503 0.027 . 2 . . . . 109 Leu CD2 . 16731 1 1401 . 1 1 112 112 LEU CG C 13 27.523 0.000 . 1 . . . . 109 Leu CG . 16731 1 1402 . 1 1 112 112 LEU N N 15 120.924 0.023 . 1 . . . . 109 Leu N . 16731 1 1403 . 1 1 113 113 LEU H H 1 8.125 0.005 . 1 . . . . 110 Leu H . 16731 1 1404 . 1 1 113 113 LEU HA H 1 3.821 0.015 . 1 . . . . 110 Leu HA . 16731 1 1405 . 1 1 113 113 LEU HB2 H 1 1.630 0.010 . 2 . . . . 110 Leu HB2 . 16731 1 1406 . 1 1 113 113 LEU HB3 H 1 1.532 0.014 . 2 . . . . 110 Leu HB3 . 16731 1 1407 . 1 1 113 113 LEU HD11 H 1 0.789 0.007 . 2 . . . . 110 Leu HD11 . 16731 1 1408 . 1 1 113 113 LEU HD12 H 1 0.789 0.007 . 2 . . . . 110 Leu HD12 . 16731 1 1409 . 1 1 113 113 LEU HD13 H 1 0.789 0.007 . 2 . . . . 110 Leu HD13 . 16731 1 1410 . 1 1 113 113 LEU HD21 H 1 0.685 0.013 . 2 . . . . 110 Leu HD21 . 16731 1 1411 . 1 1 113 113 LEU HD22 H 1 0.685 0.013 . 2 . . . . 110 Leu HD22 . 16731 1 1412 . 1 1 113 113 LEU HD23 H 1 0.685 0.013 . 2 . . . . 110 Leu HD23 . 16731 1 1413 . 1 1 113 113 LEU HG H 1 1.638 0.001 . 1 . . . . 110 Leu HG . 16731 1 1414 . 1 1 113 113 LEU C C 13 177.806 0.016 . 1 . . . . 110 Leu C . 16731 1 1415 . 1 1 113 113 LEU CA C 13 57.976 0.059 . 1 . . . . 110 Leu CA . 16731 1 1416 . 1 1 113 113 LEU CB C 13 41.895 0.083 . 1 . . . . 110 Leu CB . 16731 1 1417 . 1 1 113 113 LEU CD1 C 13 25.064 0.035 . 2 . . . . 110 Leu CD1 . 16731 1 1418 . 1 1 113 113 LEU CD2 C 13 24.009 0.028 . 2 . . . . 110 Leu CD2 . 16731 1 1419 . 1 1 113 113 LEU CG C 13 27.653 0.006 . 1 . . . . 110 Leu CG . 16731 1 1420 . 1 1 113 113 LEU N N 15 116.606 0.048 . 1 . . . . 110 Leu N . 16731 1 1421 . 1 1 114 114 LYS H H 1 7.427 0.006 . 1 . . . . 111 Lys H . 16731 1 1422 . 1 1 114 114 LYS HA H 1 3.812 0.005 . 1 . . . . 111 Lys HA . 16731 1 1423 . 1 1 114 114 LYS HB2 H 1 1.888 0.010 . 1 . . . . 111 Lys HB2 . 16731 1 1424 . 1 1 114 114 LYS HB3 H 1 1.888 0.010 . 1 . . . . 111 Lys HB3 . 16731 1 1425 . 1 1 114 114 LYS HD2 H 1 1.725 0.000 . 1 . . . . 111 Lys HD2 . 16731 1 1426 . 1 1 114 114 LYS HD3 H 1 1.725 0.000 . 1 . . . . 111 Lys HD3 . 16731 1 1427 . 1 1 114 114 LYS HE2 H 1 2.944 0.000 . 1 . . . . 111 Lys HE2 . 16731 1 1428 . 1 1 114 114 LYS HE3 H 1 2.944 0.000 . 1 . . . . 111 Lys HE3 . 16731 1 1429 . 1 1 114 114 LYS HG2 H 1 1.549 0.011 . 2 . . . . 111 Lys HG2 . 16731 1 1430 . 1 1 114 114 LYS HG3 H 1 1.319 0.007 . 2 . . . . 111 Lys HG3 . 16731 1 1431 . 1 1 114 114 LYS C C 13 179.380 0.019 . 1 . . . . 111 Lys C . 16731 1 1432 . 1 1 114 114 LYS CA C 13 59.762 0.087 . 1 . . . . 111 Lys CA . 16731 1 1433 . 1 1 114 114 LYS CB C 13 32.855 0.080 . 1 . . . . 111 Lys CB . 16731 1 1434 . 1 1 114 114 LYS CD C 13 29.485 0.000 . 1 . . . . 111 Lys CD . 16731 1 1435 . 1 1 114 114 LYS CE C 13 41.941 0.000 . 1 . . . . 111 Lys CE . 16731 1 1436 . 1 1 114 114 LYS CG C 13 24.794 0.001 . 1 . . . . 111 Lys CG . 16731 1 1437 . 1 1 114 114 LYS N N 15 117.297 0.059 . 1 . . . . 111 Lys N . 16731 1 1438 . 1 1 115 115 LYS H H 1 8.093 0.004 . 1 . . . . 112 Lys H . 16731 1 1439 . 1 1 115 115 LYS HA H 1 3.895 0.006 . 1 . . . . 112 Lys HA . 16731 1 1440 . 1 1 115 115 LYS HB2 H 1 2.240 0.008 . 2 . . . . 112 Lys HB2 . 16731 1 1441 . 1 1 115 115 LYS HB3 H 1 2.001 0.019 . 2 . . . . 112 Lys HB3 . 16731 1 1442 . 1 1 115 115 LYS HD2 H 1 1.751 0.018 . 2 . . . . 112 Lys HD2 . 16731 1 1443 . 1 1 115 115 LYS HD3 H 1 1.657 0.015 . 2 . . . . 112 Lys HD3 . 16731 1 1444 . 1 1 115 115 LYS HE2 H 1 3.061 0.006 . 1 . . . . 112 Lys HE2 . 16731 1 1445 . 1 1 115 115 LYS HE3 H 1 3.061 0.006 . 1 . . . . 112 Lys HE3 . 16731 1 1446 . 1 1 115 115 LYS HG2 H 1 1.444 0.003 . 2 . . . . 112 Lys HG2 . 16731 1 1447 . 1 1 115 115 LYS HG3 H 1 1.861 0.014 . 2 . . . . 112 Lys HG3 . 16731 1 1448 . 1 1 115 115 LYS C C 13 179.584 0.014 . 1 . . . . 112 Lys C . 16731 1 1449 . 1 1 115 115 LYS CA C 13 60.387 0.047 . 1 . . . . 112 Lys CA . 16731 1 1450 . 1 1 115 115 LYS CB C 13 32.876 0.048 . 1 . . . . 112 Lys CB . 16731 1 1451 . 1 1 115 115 LYS CD C 13 30.152 0.052 . 1 . . . . 112 Lys CD . 16731 1 1452 . 1 1 115 115 LYS CE C 13 42.181 0.000 . 1 . . . . 112 Lys CE . 16731 1 1453 . 1 1 115 115 LYS CG C 13 27.470 0.007 . 1 . . . . 112 Lys CG . 16731 1 1454 . 1 1 115 115 LYS N N 15 117.689 0.031 . 1 . . . . 112 Lys N . 16731 1 1455 . 1 1 116 116 VAL H H 1 8.547 0.005 . 1 . . . . 113 Val H . 16731 1 1456 . 1 1 116 116 VAL HA H 1 3.233 0.007 . 1 . . . . 113 Val HA . 16731 1 1457 . 1 1 116 116 VAL HB H 1 1.992 0.006 . 1 . . . . 113 Val HB . 16731 1 1458 . 1 1 116 116 VAL HG11 H 1 1.196 0.008 . 2 . . . . 113 Val HG11 . 16731 1 1459 . 1 1 116 116 VAL HG12 H 1 1.196 0.008 . 2 . . . . 113 Val HG12 . 16731 1 1460 . 1 1 116 116 VAL HG13 H 1 1.196 0.008 . 2 . . . . 113 Val HG13 . 16731 1 1461 . 1 1 116 116 VAL HG21 H 1 0.496 0.008 . 2 . . . . 113 Val HG21 . 16731 1 1462 . 1 1 116 116 VAL HG22 H 1 0.496 0.008 . 2 . . . . 113 Val HG22 . 16731 1 1463 . 1 1 116 116 VAL HG23 H 1 0.496 0.008 . 2 . . . . 113 Val HG23 . 16731 1 1464 . 1 1 116 116 VAL C C 13 176.883 0.015 . 1 . . . . 113 Val C . 16731 1 1465 . 1 1 116 116 VAL CA C 13 66.867 0.049 . 1 . . . . 113 Val CA . 16731 1 1466 . 1 1 116 116 VAL CB C 13 32.181 0.044 . 1 . . . . 113 Val CB . 16731 1 1467 . 1 1 116 116 VAL CG1 C 13 24.507 0.024 . 2 . . . . 113 Val CG1 . 16731 1 1468 . 1 1 116 116 VAL CG2 C 13 21.301 0.102 . 2 . . . . 113 Val CG2 . 16731 1 1469 . 1 1 116 116 VAL N N 15 120.145 0.034 . 1 . . . . 113 Val N . 16731 1 1470 . 1 1 117 117 LYS H H 1 8.054 0.007 . 1 . . . . 114 Lys H . 16731 1 1471 . 1 1 117 117 LYS HA H 1 3.641 0.007 . 1 . . . . 114 Lys HA . 16731 1 1472 . 1 1 117 117 LYS HB2 H 1 1.542 0.004 . 1 . . . . 114 Lys HB2 . 16731 1 1473 . 1 1 117 117 LYS HB3 H 1 1.542 0.004 . 1 . . . . 114 Lys HB3 . 16731 1 1474 . 1 1 117 117 LYS HD2 H 1 1.388 0.007 . 2 . . . . 114 Lys HD2 . 16731 1 1475 . 1 1 117 117 LYS HD3 H 1 1.384 0.012 . 2 . . . . 114 Lys HD3 . 16731 1 1476 . 1 1 117 117 LYS HE2 H 1 2.705 0.006 . 2 . . . . 114 Lys HE2 . 16731 1 1477 . 1 1 117 117 LYS HE3 H 1 2.521 0.002 . 2 . . . . 114 Lys HE3 . 16731 1 1478 . 1 1 117 117 LYS HG2 H 1 1.135 0.006 . 2 . . . . 114 Lys HG2 . 16731 1 1479 . 1 1 117 117 LYS HG3 H 1 0.953 0.010 . 2 . . . . 114 Lys HG3 . 16731 1 1480 . 1 1 117 117 LYS C C 13 179.148 0.012 . 1 . . . . 114 Lys C . 16731 1 1481 . 1 1 117 117 LYS CA C 13 60.484 0.057 . 1 . . . . 114 Lys CA . 16731 1 1482 . 1 1 117 117 LYS CB C 13 32.494 0.085 . 1 . . . . 114 Lys CB . 16731 1 1483 . 1 1 117 117 LYS CD C 13 29.565 0.010 . 1 . . . . 114 Lys CD . 16731 1 1484 . 1 1 117 117 LYS CE C 13 41.518 0.034 . 1 . . . . 114 Lys CE . 16731 1 1485 . 1 1 117 117 LYS CG C 13 25.778 0.038 . 1 . . . . 114 Lys CG . 16731 1 1486 . 1 1 117 117 LYS N N 15 117.933 0.028 . 1 . . . . 114 Lys N . 16731 1 1487 . 1 1 118 118 LEU H H 1 7.209 0.007 . 1 . . . . 115 Leu H . 16731 1 1488 . 1 1 118 118 LEU HA H 1 3.986 0.008 . 1 . . . . 115 Leu HA . 16731 1 1489 . 1 1 118 118 LEU HB2 H 1 1.654 0.007 . 2 . . . . 115 Leu HB2 . 16731 1 1490 . 1 1 118 118 LEU HB3 H 1 1.476 0.008 . 2 . . . . 115 Leu HB3 . 16731 1 1491 . 1 1 118 118 LEU HD11 H 1 0.867 0.008 . 2 . . . . 115 Leu HD11 . 16731 1 1492 . 1 1 118 118 LEU HD12 H 1 0.867 0.008 . 2 . . . . 115 Leu HD12 . 16731 1 1493 . 1 1 118 118 LEU HD13 H 1 0.867 0.008 . 2 . . . . 115 Leu HD13 . 16731 1 1494 . 1 1 118 118 LEU HD21 H 1 0.858 0.003 . 2 . . . . 115 Leu HD21 . 16731 1 1495 . 1 1 118 118 LEU HD22 H 1 0.858 0.003 . 2 . . . . 115 Leu HD22 . 16731 1 1496 . 1 1 118 118 LEU HD23 H 1 0.858 0.003 . 2 . . . . 115 Leu HD23 . 16731 1 1497 . 1 1 118 118 LEU HG H 1 1.651 0.000 . 1 . . . . 115 Leu HG . 16731 1 1498 . 1 1 118 118 LEU C C 13 179.553 0.000 . 1 . . . . 115 Leu C . 16731 1 1499 . 1 1 118 118 LEU CA C 13 57.315 0.083 . 1 . . . . 115 Leu CA . 16731 1 1500 . 1 1 118 118 LEU CB C 13 42.186 0.076 . 1 . . . . 115 Leu CB . 16731 1 1501 . 1 1 118 118 LEU CD1 C 13 24.817 0.008 . 2 . . . . 115 Leu CD1 . 16731 1 1502 . 1 1 118 118 LEU CD2 C 13 23.711 0.007 . 2 . . . . 115 Leu CD2 . 16731 1 1503 . 1 1 118 118 LEU CG C 13 27.020 0.000 . 1 . . . . 115 Leu CG . 16731 1 1504 . 1 1 118 118 LEU N N 15 116.238 0.030 . 1 . . . . 115 Leu N . 16731 1 1505 . 1 1 119 119 GLY H H 1 7.736 0.006 . 1 . . . . 116 Gly H . 16731 1 1506 . 1 1 119 119 GLY HA2 H 1 1.941 0.009 . 2 . . . . 116 Gly HA2 . 16731 1 1507 . 1 1 119 119 GLY HA3 H 1 3.341 0.005 . 2 . . . . 116 Gly HA3 . 16731 1 1508 . 1 1 119 119 GLY C C 13 175.588 0.014 . 1 . . . . 116 Gly C . 16731 1 1509 . 1 1 119 119 GLY CA C 13 45.493 0.060 . 1 . . . . 116 Gly CA . 16731 1 1510 . 1 1 119 119 GLY N N 15 107.078 0.029 . 1 . . . . 116 Gly N . 16731 1 1511 . 1 1 120 120 VAL H H 1 7.857 0.006 . 1 . . . . 117 Val H . 16731 1 1512 . 1 1 120 120 VAL HA H 1 4.225 0.004 . 1 . . . . 117 Val HA . 16731 1 1513 . 1 1 120 120 VAL HB H 1 2.213 0.008 . 1 . . . . 117 Val HB . 16731 1 1514 . 1 1 120 120 VAL HG11 H 1 0.714 0.006 . 2 . . . . 117 Val HG11 . 16731 1 1515 . 1 1 120 120 VAL HG12 H 1 0.714 0.006 . 2 . . . . 117 Val HG12 . 16731 1 1516 . 1 1 120 120 VAL HG13 H 1 0.714 0.006 . 2 . . . . 117 Val HG13 . 16731 1 1517 . 1 1 120 120 VAL HG21 H 1 0.487 0.011 . 2 . . . . 117 Val HG21 . 16731 1 1518 . 1 1 120 120 VAL HG22 H 1 0.487 0.011 . 2 . . . . 117 Val HG22 . 16731 1 1519 . 1 1 120 120 VAL HG23 H 1 0.487 0.011 . 2 . . . . 117 Val HG23 . 16731 1 1520 . 1 1 120 120 VAL C C 13 177.171 0.008 . 1 . . . . 117 Val C . 16731 1 1521 . 1 1 120 120 VAL CA C 13 62.282 0.046 . 1 . . . . 117 Val CA . 16731 1 1522 . 1 1 120 120 VAL CB C 13 32.190 0.078 . 1 . . . . 117 Val CB . 16731 1 1523 . 1 1 120 120 VAL CG1 C 13 19.302 0.013 . 2 . . . . 117 Val CG1 . 16731 1 1524 . 1 1 120 120 VAL CG2 C 13 20.882 0.017 . 2 . . . . 117 Val CG2 . 16731 1 1525 . 1 1 120 120 VAL N N 15 111.254 0.022 . 1 . . . . 117 Val N . 16731 1 1526 . 1 1 121 121 GLU H H 1 7.670 0.006 . 1 . . . . 118 Glu H . 16731 1 1527 . 1 1 121 121 GLU HA H 1 4.232 0.008 . 1 . . . . 118 Glu HA . 16731 1 1528 . 1 1 121 121 GLU HB2 H 1 2.059 0.003 . 2 . . . . 118 Glu HB2 . 16731 1 1529 . 1 1 121 121 GLU HB3 H 1 1.974 0.008 . 2 . . . . 118 Glu HB3 . 16731 1 1530 . 1 1 121 121 GLU HG2 H 1 2.060 0.003 . 2 . . . . 118 Glu HG2 . 16731 1 1531 . 1 1 121 121 GLU HG3 H 1 2.379 0.004 . 2 . . . . 118 Glu HG3 . 16731 1 1532 . 1 1 121 121 GLU C C 13 177.462 0.025 . 1 . . . . 118 Glu C . 16731 1 1533 . 1 1 121 121 GLU CA C 13 57.609 0.061 . 1 . . . . 118 Glu CA . 16731 1 1534 . 1 1 121 121 GLU CB C 13 29.359 0.135 . 1 . . . . 118 Glu CB . 16731 1 1535 . 1 1 121 121 GLU CG C 13 36.906 0.013 . 1 . . . . 118 Glu CG . 16731 1 1536 . 1 1 121 121 GLU N N 15 120.973 0.020 . 1 . . . . 118 Glu N . 16731 1 1537 . 1 1 122 122 SER H H 1 7.970 0.003 . 1 . . . . 119 Ser H . 16731 1 1538 . 1 1 122 122 SER HA H 1 4.401 0.004 . 1 . . . . 119 Ser HA . 16731 1 1539 . 1 1 122 122 SER HB2 H 1 3.925 0.009 . 2 . . . . 119 Ser HB2 . 16731 1 1540 . 1 1 122 122 SER HB3 H 1 3.902 0.011 . 2 . . . . 119 Ser HB3 . 16731 1 1541 . 1 1 122 122 SER C C 13 174.903 0.017 . 1 . . . . 119 Ser C . 16731 1 1542 . 1 1 122 122 SER CA C 13 59.231 0.110 . 1 . . . . 119 Ser CA . 16731 1 1543 . 1 1 122 122 SER CB C 13 63.799 0.168 . 1 . . . . 119 Ser CB . 16731 1 1544 . 1 1 122 122 SER N N 15 115.373 0.066 . 1 . . . . 119 Ser N . 16731 1 1545 . 1 1 123 123 GLU H H 1 8.248 0.005 . 1 . . . . 120 Glu H . 16731 1 1546 . 1 1 123 123 GLU HA H 1 4.301 0.006 . 1 . . . . 120 Glu HA . 16731 1 1547 . 1 1 123 123 GLU HB2 H 1 2.156 0.003 . 2 . . . . 120 Glu HB2 . 16731 1 1548 . 1 1 123 123 GLU HB3 H 1 1.969 0.000 . 2 . . . . 120 Glu HB3 . 16731 1 1549 . 1 1 123 123 GLU HG2 H 1 2.339 0.000 . 1 . . . . 120 Glu HG2 . 16731 1 1550 . 1 1 123 123 GLU HG3 H 1 2.339 0.000 . 1 . . . . 120 Glu HG3 . 16731 1 1551 . 1 1 123 123 GLU C C 13 177.117 0.010 . 1 . . . . 120 Glu C . 16731 1 1552 . 1 1 123 123 GLU CA C 13 56.991 0.100 . 1 . . . . 120 Glu CA . 16731 1 1553 . 1 1 123 123 GLU CB C 13 30.152 0.171 . 1 . . . . 120 Glu CB . 16731 1 1554 . 1 1 123 123 GLU CG C 13 36.164 0.000 . 1 . . . . 120 Glu CG . 16731 1 1555 . 1 1 123 123 GLU N N 15 121.683 0.036 . 1 . . . . 120 Glu N . 16731 1 1556 . 1 1 124 124 GLY H H 1 8.277 0.003 . 1 . . . . 121 Gly H . 16731 1 1557 . 1 1 124 124 GLY HA2 H 1 3.919 0.000 . 1 . . . . 121 Gly HA2 . 16731 1 1558 . 1 1 124 124 GLY HA3 H 1 3.919 0.000 . 1 . . . . 121 Gly HA3 . 16731 1 1559 . 1 1 124 124 GLY C C 13 174.246 0.000 . 1 . . . . 121 Gly C . 16731 1 1560 . 1 1 124 124 GLY CA C 13 45.578 0.082 . 1 . . . . 121 Gly CA . 16731 1 1561 . 1 1 124 124 GLY N N 15 108.637 0.038 . 1 . . . . 121 Gly N . 16731 1 stop_ save_