data_50393 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50393 _Entry.Title ; MERS-CoV macro domain with ADP-ribose at 298K and 308K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-16 _Entry.Accession_date 2020-07-16 _Entry.Last_release_date 2020-07-16 _Entry.Original_release_date 2020-07-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Meng-Hsuan Lin . . . . 50393 2 Chun-Hua Hsu . . . . 50393 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50393 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 463 50393 '15N chemical shifts' 296 50393 '1H chemical shifts' 297 50393 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 . . 2021-04-13 . original BMRB . 50393 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50394 'MERS-CoV macro domain with NAD at 298K and 308K' 50393 BMRB 50395 'MERS-CoV macro domain with ATP at 298K and 308K' 50393 BMRB 50396 'MERS-CoV macro domain with ADP at 298K and 308K' 50393 BMRB 50397 'MERS-CoV macro domain with AMP at 298K and 308K' 50393 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50393 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33504944 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Elucidating the tunability of binding behavior for the MERS-CoV macro domain with NAD metabolites ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 123 _Citation.Page_last 123 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Meng-Hsuan Lin M. H. . . 50393 1 2 Chao-Cheng Cho C. C. . . 50393 1 3 Yi-Chih Chiu Y. C. . . 50393 1 4 Chia-Yu Chien C. Y. . . 50393 1 5 Yi-Ping Huang Y. P. . . 50393 1 6 Chi-Fon Chang C. F. . . 50393 1 7 Chun-Hua Hsu C. H. . . 50393 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50393 _Assembly.ID 1 _Assembly.Name 'MERS-CoV macro domain with ADP-ribose' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'MERS-CoV macro domain' 1 $entity_1 . . yes native no no . . . 50393 1 2 ADP-ribose 2 $entity_APR . . no native no no . . . 50393 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50393 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMPLSNFEHKVITECVTI VLGDAIQVAKCYGESVLVNA ANTHLKHGGGIAGAINAASK GAVQKESDEYILAKGPLQVG DSVLLQGHSLAKNILHVVGP DARAKQDVSLLSKCYKAMNA YPLVVTPLVSAGIFGVKPAV SFDYLIREAKTRVLVVVNSQ DVYKSLTI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues -3-0 represent extra residues' _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 168 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 GLY . 50393 1 2 -2 SER . 50393 1 3 -1 HIS . 50393 1 4 0 MET . 50393 1 5 1 PRO . 50393 1 6 2 LEU . 50393 1 7 3 SER . 50393 1 8 4 ASN . 50393 1 9 5 PHE . 50393 1 10 6 GLU . 50393 1 11 7 HIS . 50393 1 12 8 LYS . 50393 1 13 9 VAL . 50393 1 14 10 ILE . 50393 1 15 11 THR . 50393 1 16 12 GLU . 50393 1 17 13 CYS . 50393 1 18 14 VAL . 50393 1 19 15 THR . 50393 1 20 16 ILE . 50393 1 21 17 VAL . 50393 1 22 18 LEU . 50393 1 23 19 GLY . 50393 1 24 20 ASP . 50393 1 25 21 ALA . 50393 1 26 22 ILE . 50393 1 27 23 GLN . 50393 1 28 24 VAL . 50393 1 29 25 ALA . 50393 1 30 26 LYS . 50393 1 31 27 CYS . 50393 1 32 28 TYR . 50393 1 33 29 GLY . 50393 1 34 30 GLU . 50393 1 35 31 SER . 50393 1 36 32 VAL . 50393 1 37 33 LEU . 50393 1 38 34 VAL . 50393 1 39 35 ASN . 50393 1 40 36 ALA . 50393 1 41 37 ALA . 50393 1 42 38 ASN . 50393 1 43 39 THR . 50393 1 44 40 HIS . 50393 1 45 41 LEU . 50393 1 46 42 LYS . 50393 1 47 43 HIS . 50393 1 48 44 GLY . 50393 1 49 45 GLY . 50393 1 50 46 GLY . 50393 1 51 47 ILE . 50393 1 52 48 ALA . 50393 1 53 49 GLY . 50393 1 54 50 ALA . 50393 1 55 51 ILE . 50393 1 56 52 ASN . 50393 1 57 53 ALA . 50393 1 58 54 ALA . 50393 1 59 55 SER . 50393 1 60 56 LYS . 50393 1 61 57 GLY . 50393 1 62 58 ALA . 50393 1 63 59 VAL . 50393 1 64 60 GLN . 50393 1 65 61 LYS . 50393 1 66 62 GLU . 50393 1 67 63 SER . 50393 1 68 64 ASP . 50393 1 69 65 GLU . 50393 1 70 66 TYR . 50393 1 71 67 ILE . 50393 1 72 68 LEU . 50393 1 73 69 ALA . 50393 1 74 70 LYS . 50393 1 75 71 GLY . 50393 1 76 72 PRO . 50393 1 77 73 LEU . 50393 1 78 74 GLN . 50393 1 79 75 VAL . 50393 1 80 76 GLY . 50393 1 81 77 ASP . 50393 1 82 78 SER . 50393 1 83 79 VAL . 50393 1 84 80 LEU . 50393 1 85 81 LEU . 50393 1 86 82 GLN . 50393 1 87 83 GLY . 50393 1 88 84 HIS . 50393 1 89 85 SER . 50393 1 90 86 LEU . 50393 1 91 87 ALA . 50393 1 92 88 LYS . 50393 1 93 89 ASN . 50393 1 94 90 ILE . 50393 1 95 91 LEU . 50393 1 96 92 HIS . 50393 1 97 93 VAL . 50393 1 98 94 VAL . 50393 1 99 95 GLY . 50393 1 100 96 PRO . 50393 1 101 97 ASP . 50393 1 102 98 ALA . 50393 1 103 99 ARG . 50393 1 104 100 ALA . 50393 1 105 101 LYS . 50393 1 106 102 GLN . 50393 1 107 103 ASP . 50393 1 108 104 VAL . 50393 1 109 105 SER . 50393 1 110 106 LEU . 50393 1 111 107 LEU . 50393 1 112 108 SER . 50393 1 113 109 LYS . 50393 1 114 110 CYS . 50393 1 115 111 TYR . 50393 1 116 112 LYS . 50393 1 117 113 ALA . 50393 1 118 114 MET . 50393 1 119 115 ASN . 50393 1 120 116 ALA . 50393 1 121 117 TYR . 50393 1 122 118 PRO . 50393 1 123 119 LEU . 50393 1 124 120 VAL . 50393 1 125 121 VAL . 50393 1 126 122 THR . 50393 1 127 123 PRO . 50393 1 128 124 LEU . 50393 1 129 125 VAL . 50393 1 130 126 SER . 50393 1 131 127 ALA . 50393 1 132 128 GLY . 50393 1 133 129 ILE . 50393 1 134 130 PHE . 50393 1 135 131 GLY . 50393 1 136 132 VAL . 50393 1 137 133 LYS . 50393 1 138 134 PRO . 50393 1 139 135 ALA . 50393 1 140 136 VAL . 50393 1 141 137 SER . 50393 1 142 138 PHE . 50393 1 143 139 ASP . 50393 1 144 140 TYR . 50393 1 145 141 LEU . 50393 1 146 142 ILE . 50393 1 147 143 ARG . 50393 1 148 144 GLU . 50393 1 149 145 ALA . 50393 1 150 146 LYS . 50393 1 151 147 THR . 50393 1 152 148 ARG . 50393 1 153 149 VAL . 50393 1 154 150 LEU . 50393 1 155 151 VAL . 50393 1 156 152 VAL . 50393 1 157 153 VAL . 50393 1 158 154 ASN . 50393 1 159 155 SER . 50393 1 160 156 GLN . 50393 1 161 157 ASP . 50393 1 162 158 VAL . 50393 1 163 159 TYR . 50393 1 164 160 LYS . 50393 1 165 161 SER . 50393 1 166 162 LEU . 50393 1 167 163 THR . 50393 1 168 164 ILE . 50393 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50393 1 . SER 2 2 50393 1 . HIS 3 3 50393 1 . MET 4 4 50393 1 . PRO 5 5 50393 1 . LEU 6 6 50393 1 . SER 7 7 50393 1 . ASN 8 8 50393 1 . PHE 9 9 50393 1 . GLU 10 10 50393 1 . HIS 11 11 50393 1 . LYS 12 12 50393 1 . VAL 13 13 50393 1 . ILE 14 14 50393 1 . THR 15 15 50393 1 . GLU 16 16 50393 1 . CYS 17 17 50393 1 . VAL 18 18 50393 1 . THR 19 19 50393 1 . ILE 20 20 50393 1 . VAL 21 21 50393 1 . LEU 22 22 50393 1 . GLY 23 23 50393 1 . ASP 24 24 50393 1 . ALA 25 25 50393 1 . ILE 26 26 50393 1 . GLN 27 27 50393 1 . VAL 28 28 50393 1 . ALA 29 29 50393 1 . LYS 30 30 50393 1 . CYS 31 31 50393 1 . TYR 32 32 50393 1 . GLY 33 33 50393 1 . GLU 34 34 50393 1 . SER 35 35 50393 1 . VAL 36 36 50393 1 . LEU 37 37 50393 1 . VAL 38 38 50393 1 . ASN 39 39 50393 1 . ALA 40 40 50393 1 . ALA 41 41 50393 1 . ASN 42 42 50393 1 . THR 43 43 50393 1 . HIS 44 44 50393 1 . LEU 45 45 50393 1 . LYS 46 46 50393 1 . HIS 47 47 50393 1 . GLY 48 48 50393 1 . GLY 49 49 50393 1 . GLY 50 50 50393 1 . ILE 51 51 50393 1 . ALA 52 52 50393 1 . GLY 53 53 50393 1 . ALA 54 54 50393 1 . ILE 55 55 50393 1 . ASN 56 56 50393 1 . ALA 57 57 50393 1 . ALA 58 58 50393 1 . SER 59 59 50393 1 . LYS 60 60 50393 1 . GLY 61 61 50393 1 . ALA 62 62 50393 1 . VAL 63 63 50393 1 . GLN 64 64 50393 1 . LYS 65 65 50393 1 . GLU 66 66 50393 1 . SER 67 67 50393 1 . ASP 68 68 50393 1 . GLU 69 69 50393 1 . TYR 70 70 50393 1 . ILE 71 71 50393 1 . LEU 72 72 50393 1 . ALA 73 73 50393 1 . LYS 74 74 50393 1 . GLY 75 75 50393 1 . PRO 76 76 50393 1 . LEU 77 77 50393 1 . GLN 78 78 50393 1 . VAL 79 79 50393 1 . GLY 80 80 50393 1 . ASP 81 81 50393 1 . SER 82 82 50393 1 . VAL 83 83 50393 1 . LEU 84 84 50393 1 . LEU 85 85 50393 1 . GLN 86 86 50393 1 . GLY 87 87 50393 1 . HIS 88 88 50393 1 . SER 89 89 50393 1 . LEU 90 90 50393 1 . ALA 91 91 50393 1 . LYS 92 92 50393 1 . ASN 93 93 50393 1 . ILE 94 94 50393 1 . LEU 95 95 50393 1 . HIS 96 96 50393 1 . VAL 97 97 50393 1 . VAL 98 98 50393 1 . GLY 99 99 50393 1 . PRO 100 100 50393 1 . ASP 101 101 50393 1 . ALA 102 102 50393 1 . ARG 103 103 50393 1 . ALA 104 104 50393 1 . LYS 105 105 50393 1 . GLN 106 106 50393 1 . ASP 107 107 50393 1 . VAL 108 108 50393 1 . SER 109 109 50393 1 . LEU 110 110 50393 1 . LEU 111 111 50393 1 . SER 112 112 50393 1 . LYS 113 113 50393 1 . CYS 114 114 50393 1 . TYR 115 115 50393 1 . LYS 116 116 50393 1 . ALA 117 117 50393 1 . MET 118 118 50393 1 . ASN 119 119 50393 1 . ALA 120 120 50393 1 . TYR 121 121 50393 1 . PRO 122 122 50393 1 . LEU 123 123 50393 1 . VAL 124 124 50393 1 . VAL 125 125 50393 1 . THR 126 126 50393 1 . PRO 127 127 50393 1 . LEU 128 128 50393 1 . VAL 129 129 50393 1 . SER 130 130 50393 1 . ALA 131 131 50393 1 . GLY 132 132 50393 1 . ILE 133 133 50393 1 . PHE 134 134 50393 1 . GLY 135 135 50393 1 . VAL 136 136 50393 1 . LYS 137 137 50393 1 . PRO 138 138 50393 1 . ALA 139 139 50393 1 . VAL 140 140 50393 1 . SER 141 141 50393 1 . PHE 142 142 50393 1 . ASP 143 143 50393 1 . TYR 144 144 50393 1 . LEU 145 145 50393 1 . ILE 146 146 50393 1 . ARG 147 147 50393 1 . GLU 148 148 50393 1 . ALA 149 149 50393 1 . LYS 150 150 50393 1 . THR 151 151 50393 1 . ARG 152 152 50393 1 . VAL 153 153 50393 1 . LEU 154 154 50393 1 . VAL 155 155 50393 1 . VAL 156 156 50393 1 . VAL 157 157 50393 1 . ASN 158 158 50393 1 . SER 159 159 50393 1 . GLN 160 160 50393 1 . ASP 161 161 50393 1 . VAL 162 162 50393 1 . TYR 163 163 50393 1 . LYS 164 164 50393 1 . SER 165 165 50393 1 . LEU 166 166 50393 1 . THR 167 167 50393 1 . ILE 168 168 50393 1 stop_ save_ save_entity_APR _Entity.Sf_category entity _Entity.Sf_framecode entity_APR _Entity.Entry_ID 50393 _Entity.ID 2 _Entity.BMRB_code APR _Entity.Name entity_APR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID APR _Entity.Nonpolymer_comp_label $chem_comp_APR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 559.316 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADENOSINE-5-DIPHOSPHORIBOSE BMRB 50393 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5-DIPHOSPHORIBOSE BMRB 50393 2 APR 'Three letter code' 50393 2 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 1 APR $chem_comp_APR 50393 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50393 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50393 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50393 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a . . . 50393 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_APR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_APR _Chem_comp.Entry_ID 50393 _Chem_comp.ID APR _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5-DIPHOSPHORIBOSE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code APR _Chem_comp.PDB_code APR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code APR _Chem_comp.Number_atoms_all 59 _Chem_comp.Number_atoms_nh 36 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H23 N5 O14 P2' _Chem_comp.Formula_weight 559.316 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1G9Q _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 ; InChI InChI 1.03 50393 APR Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 50393 APR Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O SMILES CACTVS 3.341 50393 APR O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O SMILES ACDLabs 10.04 50393 APR SRNWOUGRCWSEMX-KEOHHSTQSA-N InChIKey InChI 1.03 50393 APR c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50393 APR c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50393 APR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 50393 APR ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50393 APR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 57.304 . 21.677 . 3.126 . 2.348 -0.932 9.041 1 . 50393 APR C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 58.333 . 20.780 . 2.780 . 1.265 -1.622 8.731 2 . 50393 APR N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 58.815 . 19.783 . 3.523 . 0.592 -1.418 7.618 3 . 50393 APR C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 58.161 . 19.655 . 4.774 . 0.984 -0.493 6.749 4 . 50393 APR C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 57.100 . 20.441 . 5.267 . 2.128 0.271 7.035 5 . 50393 APR C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 56.684 . 21.562 . 4.396 . 2.816 0.012 8.233 6 . 50393 APR N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 55.837 . 22.531 . 4.767 . 3.952 0.730 8.566 7 . 50393 APR N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 56.714 . 19.987 . 6.521 . 2.307 1.124 5.999 8 . 50393 APR C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 57.592 . 19.016 . 6.814 . 1.365 0.943 5.120 9 . 50393 APR N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 58.523 . 18.831 . 5.825 . 0.523 -0.044 5.537 10 . 50393 APR C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 59.925 . 18.013 . 5.799 . -0.656 -0.537 4.822 11 . 50393 APR C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 60.873 . 18.577 . 6.883 . -1.902 0.290 5.207 12 . 50393 APR O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 62.159 . 18.740 . 6.323 . -2.672 -0.385 6.202 13 . 50393 APR C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 60.931 . 17.488 . 8.019 . -2.700 0.400 3.886 14 . 50393 APR O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 62.274 . 17.237 . 8.416 . -3.986 -0.206 4.025 15 . 50393 APR O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 59.714 . 16.695 . 6.161 . -0.502 -0.338 3.400 16 . 50393 APR C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 60.320 . 16.270 . 7.470 . -1.842 -0.377 2.863 17 . 50393 APR C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 59.249 . 15.847 . 8.393 . -1.888 0.307 1.496 18 . 50393 APR O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 58.071 . 15.548 . 7.636 . -1.032 -0.386 0.586 19 . 50393 APR PA PA PA PA . P . . S 0 . . . 1 no no . . . . 56.778 . 15.038 . 8.330 . -1.129 0.384 -0.823 20 . 50393 APR O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 56.709 . 13.669 . 8.178 . -0.686 1.786 -0.651 21 . 50393 APR O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 55.711 . 15.657 . 7.705 . -2.652 0.362 -1.343 22 . 50393 APR O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 56.727 . 15.443 . 9.983 . -0.183 -0.348 -1.901 23 . 50393 APR PB PB PB PB . P . . R 0 . . . 1 no no . . . . 56.585 . 16.854 . 10.752 . -0.328 0.470 -3.280 24 . 50393 APR O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 57.185 . 17.940 . 9.929 . 0.101 1.871 -3.069 25 . 50393 APR O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 57.257 . 16.795 . 12.071 . -1.865 0.447 -3.758 26 . 50393 APR O5D O5D O5D RO5* . O . . N 0 . . . 1 no no . . . . 54.938 . 17.195 . 10.904 . 0.595 -0.210 -4.408 27 . 50393 APR C5D C5D C5D RC5* . C . . N 0 . . . 1 no no . . . . 54.343 . 16.628 . 12.167 . 0.423 0.556 -5.601 28 . 50393 APR O4D O4D O4D RO4* . O . . N 0 . . . 1 no no . . . . 54.107 . 19.129 . 12.819 . 0.853 -1.385 -6.996 29 . 50393 APR O1D O1D O1D RO1* . O . . N 0 . . . 1 no no . . . . 52.862 . 20.438 . 11.386 . 0.208 -2.680 -8.863 30 . 50393 APR C1D C1D C1D RC1* . C . . R 0 . . . 1 no no . . . . 52.834 . 19.759 . 12.610 . 1.030 -1.602 -8.412 31 . 50393 APR O2D O2D O2D RO2* . O . . N 0 . . . 1 no no . . . . 50.542 . 19.075 . 13.137 . 1.185 -0.064 -10.319 32 . 50393 APR C2D C2D C2D RC2* . C . . R 0 . . . 1 no no . . . . 51.779 . 18.629 . 12.553 . 0.574 -0.261 -9.042 33 . 50393 APR O3D O3D O3D RO3* . O . . N 0 . . . 1 no no . . . . 51.951 . 17.595 . 14.816 . 2.341 1.326 -8.446 34 . 50393 APR C3D C3D C3D RC3* . C . . S 0 . . . 1 no no . . . . 52.364 . 17.465 . 13.367 . 1.096 0.775 -8.014 35 . 50393 APR C4D C4D C4D RC4* . C . . R 0 . . . 1 no no . . . . 53.842 . 17.623 . 13.261 . 1.279 -0.041 -6.720 36 . 50393 APR H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 58.826 . 20.870 . 1.797 . 0.918 -2.381 9.417 37 . 50393 APR H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 55.391 . 22.448 . 5.680 . 4.416 0.544 9.397 38 . 50393 APR H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 55.118 . 22.640 . 4.051 . 4.286 1.415 7.966 39 . 50393 APR H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 57.553 . 18.439 . 7.753 . 1.265 1.493 4.196 40 . 50393 APR H'1 H'1 H'1 1H* . H . . N 0 . . . 1 no no . . . . 60.348 . 18.101 . 4.771 . -0.819 -1.592 5.042 41 . 50393 APR H'2 H'2 H'2 2H* . H . . N 0 . . . 1 no no . . . . 60.523 . 19.560 . 7.276 . -1.608 1.279 5.559 42 . 50393 APR HO'2 HO'2 HO'2 2HO* . H . . N 0 . . . 0 no no . . . . 62.741 . 19.086 . 6.988 . -3.464 0.149 6.354 43 . 50393 APR H'3 H'3 H'3 3H* . H . . N 0 . . . 1 no no . . . . 60.384 . 17.837 . 8.926 . -2.801 1.443 3.585 44 . 50393 APR HO'3 HO'3 HO'3 3HO* . H . . N 0 . . . 0 no no . . . . 62.309 . 16.580 . 9.101 . -4.474 0.319 4.673 45 . 50393 APR H'4 H'4 H'4 4H* . H . . N 0 . . . 1 no no . . . . 61.043 . 15.432 . 7.339 . -2.189 -1.407 2.782 46 . 50393 APR H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 59.561 . 14.998 . 9.044 . -2.910 0.293 1.116 47 . 50393 APR H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 59.058 . 16.598 . 9.194 . -1.552 1.340 1.595 48 . 50393 APR HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 54.920 . 15.345 . 8.129 . -2.901 -0.566 -1.442 49 . 50393 APR HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 57.173 . 17.625 . 12.523 . -2.105 -0.480 -3.884 50 . 50393 APR H5R1 H5R1 H5R1 1H5R . H . . N 0 . . . 0 no no . . . . 53.512 . 15.935 . 11.898 . -0.625 0.539 -5.897 51 . 50393 APR H5R2 H5R2 H5R2 2H5R . H . . N 0 . . . 0 no no . . . . 55.071 . 15.919 . 12.626 . 0.732 1.586 -5.418 52 . 50393 APR HOR1 HOR1 HOR1 1HOR . H . . N 0 . . . 0 no no . . . . 52.019 . 20.854 . 11.247 . 0.495 -3.469 -8.385 53 . 50393 APR HR'1 HR'1 HR'1 1HR* . H . . N 0 . . . 0 no no . . . . 52.595 . 20.484 . 13.422 . 2.078 -1.797 -8.642 54 . 50393 APR HOR2 HOR2 HOR2 2HOR . H . . N 0 . . . 0 no no . . . . 49.894 . 18.381 . 13.102 . 0.892 -0.792 -10.884 55 . 50393 APR HR'2 HR'2 HR'2 2HR* . H . . N 0 . . . 0 no no . . . . 51.559 . 18.323 . 11.503 . -0.512 -0.219 -9.122 56 . 50393 APR HOR3 HOR3 HOR3 3HOR . H . . N 0 . . . 0 no no . . . . 52.312 . 16.875 . 15.319 . 2.172 1.772 -9.288 57 . 50393 APR HR'3 HR'3 HR'3 3HR* . H . . N 0 . . . 0 no no . . . . 52.011 . 16.474 . 12.994 . 0.361 1.567 -7.864 58 . 50393 APR HR'4 HR'4 HR'4 4HR* . H . . N 0 . . . 0 no no . . . . 54.373 . 17.409 . 14.217 . 2.329 -0.038 -6.425 59 . 50393 APR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 50393 APR 2 . DOUB N1 C6 yes N 2 . 50393 APR 3 . DOUB C2 N3 yes N 3 . 50393 APR 4 . SING C2 H2 no N 4 . 50393 APR 5 . SING N3 C4 yes N 5 . 50393 APR 6 . DOUB C4 C5 yes N 6 . 50393 APR 7 . SING C4 N9 yes N 7 . 50393 APR 8 . SING C5 C6 yes N 8 . 50393 APR 9 . SING C5 N7 yes N 9 . 50393 APR 10 . SING C6 N6 no N 10 . 50393 APR 11 . SING N6 H61 no N 11 . 50393 APR 12 . SING N6 H62 no N 12 . 50393 APR 13 . DOUB N7 C8 yes N 13 . 50393 APR 14 . SING C8 N9 yes N 14 . 50393 APR 15 . SING C8 H8 no N 15 . 50393 APR 16 . SING N9 C1' no N 16 . 50393 APR 17 . SING C1' C2' no N 17 . 50393 APR 18 . SING C1' O4' no N 18 . 50393 APR 19 . SING C1' H'1 no N 19 . 50393 APR 20 . SING C2' O2' no N 20 . 50393 APR 21 . SING C2' C3' no N 21 . 50393 APR 22 . SING C2' H'2 no N 22 . 50393 APR 23 . SING O2' HO'2 no N 23 . 50393 APR 24 . SING C3' O3' no N 24 . 50393 APR 25 . SING C3' C4' no N 25 . 50393 APR 26 . SING C3' H'3 no N 26 . 50393 APR 27 . SING O3' HO'3 no N 27 . 50393 APR 28 . SING O4' C4' no N 28 . 50393 APR 29 . SING C4' C5' no N 29 . 50393 APR 30 . SING C4' H'4 no N 30 . 50393 APR 31 . SING C5' O5' no N 31 . 50393 APR 32 . SING C5' H5'1 no N 32 . 50393 APR 33 . SING C5' H5'2 no N 33 . 50393 APR 34 . SING O5' PA no N 34 . 50393 APR 35 . DOUB PA O1A no N 35 . 50393 APR 36 . SING PA O2A no N 36 . 50393 APR 37 . SING PA O3A no N 37 . 50393 APR 38 . SING O2A HOA2 no N 38 . 50393 APR 39 . SING O3A PB no N 39 . 50393 APR 40 . DOUB PB O1B no N 40 . 50393 APR 41 . SING PB O2B no N 41 . 50393 APR 42 . SING PB O5D no N 42 . 50393 APR 43 . SING O2B HOB2 no N 43 . 50393 APR 44 . SING O5D C5D no N 44 . 50393 APR 45 . SING C5D C4D no N 45 . 50393 APR 46 . SING C5D H5R1 no N 46 . 50393 APR 47 . SING C5D H5R2 no N 47 . 50393 APR 48 . SING O4D C1D no N 48 . 50393 APR 49 . SING O4D C4D no N 49 . 50393 APR 50 . SING O1D C1D no N 50 . 50393 APR 51 . SING O1D HOR1 no N 51 . 50393 APR 52 . SING C1D C2D no N 52 . 50393 APR 53 . SING C1D HR'1 no N 53 . 50393 APR 54 . SING O2D C2D no N 54 . 50393 APR 55 . SING O2D HOR2 no N 55 . 50393 APR 56 . SING C2D C3D no N 56 . 50393 APR 57 . SING C2D HR'2 no N 57 . 50393 APR 58 . SING O3D C3D no N 58 . 50393 APR 59 . SING O3D HOR3 no N 59 . 50393 APR 60 . SING C3D C4D no N 60 . 50393 APR 61 . SING C3D HR'3 no N 61 . 50393 APR 62 . SING C4D HR'4 no N 62 . 50393 APR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50393 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'MERS-CoV macro domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.1 . . mM . . . . 50393 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50393 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50393 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50393 1 5 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50393 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50393 _Sample.ID 2 _Sample.Name 'sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'MERS-CoV macro domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.1 . . mM . . . . 50393 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 50393 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 50393 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 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 50393 1 pH 6.5 . pH 50393 1 pressure 1 . atm 50393 1 temperature 298 . K 50393 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50393 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'sample condition 2' _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 50393 2 pH 6.5 . pH 50393 2 pressure 1 . atm 50393 2 temperature 308 . K 50393 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50393 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50393 1 processing . 50393 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50393 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50393 2 'peak picking' . 50393 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50393 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'spectrometer 1' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50393 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'spectrometer 2' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50393 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50393 1 7 '3D HCCH-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50393 1 10 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 11 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50393 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50393 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50393 1 N 15 na nitrogen . . . . ppm 0 na indirect 1 . . . . . 50393 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50393 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list 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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50393 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 2 $software_2 . . 50393 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 5 5 PRO C C 13 177.759 0.3 . 1 . . . . . 1 PRO C . 50393 1 2 . 1 . 1 5 5 PRO CA C 13 65.437 0.3 . 1 . . . . . 1 PRO CA . 50393 1 3 . 1 . 1 5 5 PRO CB C 13 32.299 0.3 . 1 . . . . . 1 PRO CB . 50393 1 4 . 1 . 1 6 6 LEU H H 1 8.112 0.020 . 1 . . . . . 2 LEU H . 50393 1 5 . 1 . 1 6 6 LEU C C 13 177.07 0.3 . 1 . . . . . 2 LEU C . 50393 1 6 . 1 . 1 6 6 LEU CA C 13 56.117 0.3 . 1 . . . . . 2 LEU CA . 50393 1 7 . 1 . 1 6 6 LEU CB C 13 40.988 0.3 . 1 . . . . . 2 LEU CB . 50393 1 8 . 1 . 1 6 6 LEU N N 15 116.104 0.3 . 1 . . . . . 2 LEU N . 50393 1 9 . 1 . 1 7 7 SER H H 1 7.898 0.020 . 1 . . . . . 3 SER H . 50393 1 10 . 1 . 1 7 7 SER C C 13 174.775 0.3 . 1 . . . . . 3 SER C . 50393 1 11 . 1 . 1 7 7 SER CA C 13 61.723 0.3 . 1 . . . . . 3 SER CA . 50393 1 12 . 1 . 1 7 7 SER CB C 13 63.699 0.3 . 1 . . . . . 3 SER CB . 50393 1 13 . 1 . 1 7 7 SER N N 15 113.066 0.3 . 1 . . . . . 3 SER N . 50393 1 14 . 1 . 1 8 8 ASN H H 1 7.861 0.020 . 1 . . . . . 4 ASN H . 50393 1 15 . 1 . 1 8 8 ASN C C 13 173.519 0.3 . 1 . . . . . 4 ASN C . 50393 1 16 . 1 . 1 8 8 ASN CA C 13 53.845 0.3 . 1 . . . . . 4 ASN CA . 50393 1 17 . 1 . 1 8 8 ASN CB C 13 39.129 0.3 . 1 . . . . . 4 ASN CB . 50393 1 18 . 1 . 1 8 8 ASN N N 15 116.674 0.3 . 1 . . . . . 4 ASN N . 50393 1 19 . 1 . 1 9 9 PHE H H 1 8.036 0.020 . 1 . . . . . 5 PHE H . 50393 1 20 . 1 . 1 9 9 PHE C C 13 175.929 0.3 . 1 . . . . . 5 PHE C . 50393 1 21 . 1 . 1 9 9 PHE CA C 13 56.884 0.3 . 1 . . . . . 5 PHE CA . 50393 1 22 . 1 . 1 9 9 PHE CB C 13 43.236 0.3 . 1 . . . . . 5 PHE CB . 50393 1 23 . 1 . 1 9 9 PHE N N 15 117.897 0.3 . 1 . . . . . 5 PHE N . 50393 1 24 . 1 . 1 10 10 GLU H H 1 9.605 0.020 . 1 . . . . . 6 GLU H . 50393 1 25 . 1 . 1 10 10 GLU C C 13 174.279 0.3 . 1 . . . . . 6 GLU C . 50393 1 26 . 1 . 1 10 10 GLU CA C 13 57.533 0.3 . 1 . . . . . 6 GLU CA . 50393 1 27 . 1 . 1 10 10 GLU CB C 13 28.934 0.3 . 1 . . . . . 6 GLU CB . 50393 1 28 . 1 . 1 10 10 GLU N N 15 129.089 0.3 . 1 . . . . . 6 GLU N . 50393 1 29 . 1 . 1 11 11 HIS H H 1 8.271 0.020 . 1 . . . . . 7 HIS H . 50393 1 30 . 1 . 1 11 11 HIS C C 13 173.294 0.3 . 1 . . . . . 7 HIS C . 50393 1 31 . 1 . 1 11 11 HIS CA C 13 56.671 0.3 . 1 . . . . . 7 HIS CA . 50393 1 32 . 1 . 1 11 11 HIS CB C 13 32.195 0.3 . 1 . . . . . 7 HIS CB . 50393 1 33 . 1 . 1 11 11 HIS N N 15 121.379 0.3 . 1 . . . . . 7 HIS N . 50393 1 34 . 1 . 1 12 12 LYS H H 1 9.267 0.020 . 1 . . . . . 8 LYS H . 50393 1 35 . 1 . 1 12 12 LYS CA C 13 56.497 0.3 . 1 . . . . . 8 LYS CA . 50393 1 36 . 1 . 1 12 12 LYS CB C 13 37.063 0.3 . 1 . . . . . 8 LYS CB . 50393 1 37 . 1 . 1 12 12 LYS N N 15 119.291 0.3 . 1 . . . . . 8 LYS N . 50393 1 38 . 1 . 1 13 13 VAL H H 1 9.036 0.020 . 1 . . . . . 9 VAL H . 50393 1 39 . 1 . 1 13 13 VAL C C 13 175.495 0.3 . 1 . . . . . 9 VAL C . 50393 1 40 . 1 . 1 13 13 VAL CA C 13 64.737 0.3 . 1 . . . . . 9 VAL CA . 50393 1 41 . 1 . 1 13 13 VAL CB C 13 32.124 0.3 . 1 . . . . . 9 VAL CB . 50393 1 42 . 1 . 1 13 13 VAL N N 15 129.397 0.3 . 1 . . . . . 9 VAL N . 50393 1 43 . 1 . 1 14 14 ILE H H 1 8.893 0.020 . 1 . . . . . 10 ILE H . 50393 1 44 . 1 . 1 14 14 ILE C C 13 176.714 0.3 . 1 . . . . . 10 ILE C . 50393 1 45 . 1 . 1 14 14 ILE CA C 13 61.137 0.3 . 1 . . . . . 10 ILE CA . 50393 1 46 . 1 . 1 14 14 ILE CB C 13 37.488 0.3 . 1 . . . . . 10 ILE CB . 50393 1 47 . 1 . 1 14 14 ILE N N 15 130.072 0.3 . 1 . . . . . 10 ILE N . 50393 1 48 . 1 . 1 15 15 THR H H 1 8.531 0.020 . 1 . . . . . 11 THR H . 50393 1 49 . 1 . 1 15 15 THR C C 13 173.142 0.3 . 1 . . . . . 11 THR C . 50393 1 50 . 1 . 1 15 15 THR CA C 13 58.967 0.3 . 1 . . . . . 11 THR CA . 50393 1 51 . 1 . 1 15 15 THR CB C 13 73.637 0.3 . 1 . . . . . 11 THR CB . 50393 1 52 . 1 . 1 15 15 THR N N 15 110.218 0.3 . 1 . . . . . 11 THR N . 50393 1 53 . 1 . 1 16 16 GLU H H 1 9.006 0.3 . 1 . . . . . 12 GLU H . 50393 1 54 . 1 . 1 16 16 GLU C C 13 175.636 0.3 . 1 . . . . . 12 GLU C . 50393 1 55 . 1 . 1 16 16 GLU CA C 13 59.105 0.3 . 1 . . . . . 12 GLU CA . 50393 1 56 . 1 . 1 16 16 GLU CB C 13 29.194 0.3 . 1 . . . . . 12 GLU CB . 50393 1 57 . 1 . 1 16 16 GLU N N 15 116.573 0.3 . 1 . . . . . 12 GLU N . 50393 1 58 . 1 . 1 17 17 CYS H H 1 7.786 0.020 . 1 . . . . . 13 CYS H . 50393 1 59 . 1 . 1 17 17 CYS C C 13 172.734 0.3 . 1 . . . . . 13 CYS C . 50393 1 60 . 1 . 1 17 17 CYS CA C 13 61.003 0.3 . 1 . . . . . 13 CYS CA . 50393 1 61 . 1 . 1 17 17 CYS CB C 13 30.561 0.3 . 1 . . . . . 13 CYS CB . 50393 1 62 . 1 . 1 17 17 CYS N N 15 113.494 0.3 . 1 . . . . . 13 CYS N . 50393 1 63 . 1 . 1 18 18 VAL H H 1 7.472 0.020 . 1 . . . . . 14 VAL H . 50393 1 64 . 1 . 1 18 18 VAL C C 13 174.632 0.3 . 1 . . . . . 14 VAL C . 50393 1 65 . 1 . 1 18 18 VAL CA C 13 62.937 0.3 . 1 . . . . . 14 VAL CA . 50393 1 66 . 1 . 1 18 18 VAL CB C 13 34.118 0.3 . 1 . . . . . 14 VAL CB . 50393 1 67 . 1 . 1 18 18 VAL N N 15 119.166 0.3 . 1 . . . . . 14 VAL N . 50393 1 68 . 1 . 1 19 19 THR H H 1 8.495 0.020 . 1 . . . . . 15 THR H . 50393 1 69 . 1 . 1 19 19 THR C C 13 171.883 0.3 . 1 . . . . . 15 THR C . 50393 1 70 . 1 . 1 19 19 THR CA C 13 62.639 0.3 . 1 . . . . . 15 THR CA . 50393 1 71 . 1 . 1 19 19 THR CB C 13 72.461 0.3 . 1 . . . . . 15 THR CB . 50393 1 72 . 1 . 1 19 19 THR N N 15 127.103 0.3 . 1 . . . . . 15 THR N . 50393 1 73 . 1 . 1 20 20 ILE H H 1 9.173 0.020 . 1 . . . . . 16 ILE H . 50393 1 74 . 1 . 1 20 20 ILE C C 13 172.965 0.3 . 1 . . . . . 16 ILE C . 50393 1 75 . 1 . 1 20 20 ILE CA C 13 58.786 0.3 . 1 . . . . . 16 ILE CA . 50393 1 76 . 1 . 1 20 20 ILE CB C 13 41.592 0.3 . 1 . . . . . 16 ILE CB . 50393 1 77 . 1 . 1 20 20 ILE N N 15 126.72 0.3 . 1 . . . . . 16 ILE N . 50393 1 78 . 1 . 1 21 21 VAL H H 1 9.5 0.020 . 1 . . . . . 17 VAL H . 50393 1 79 . 1 . 1 21 21 VAL C C 13 172.953 0.3 . 1 . . . . . 17 VAL C . 50393 1 80 . 1 . 1 21 21 VAL CA C 13 61.083 0.3 . 1 . . . . . 17 VAL CA . 50393 1 81 . 1 . 1 21 21 VAL CB C 13 36.115 0.3 . 1 . . . . . 17 VAL CB . 50393 1 82 . 1 . 1 21 21 VAL N N 15 128.096 0.3 . 1 . . . . . 17 VAL N . 50393 1 83 . 1 . 1 22 22 LEU H H 1 8.383 0.020 . 1 . . . . . 18 LEU H . 50393 1 84 . 1 . 1 22 22 LEU C C 13 175.244 0.3 . 1 . . . . . 18 LEU C . 50393 1 85 . 1 . 1 22 22 LEU CA C 13 53.025 0.3 . 1 . . . . . 18 LEU CA . 50393 1 86 . 1 . 1 22 22 LEU CB C 13 41.373 0.3 . 1 . . . . . 18 LEU CB . 50393 1 87 . 1 . 1 22 22 LEU N N 15 129.582 0.3 . 1 . . . . . 18 LEU N . 50393 1 88 . 1 . 1 23 23 GLY H H 1 8.697 0.020 . 1 . . . . . 19 GLY H . 50393 1 89 . 1 . 1 23 23 GLY C C 13 168.552 0.3 . 1 . . . . . 19 GLY C . 50393 1 90 . 1 . 1 23 23 GLY CA C 13 45.716 0.3 . 1 . . . . . 19 GLY CA . 50393 1 91 . 1 . 1 23 23 GLY N N 15 114.489 0.3 . 1 . . . . . 19 GLY N . 50393 1 92 . 1 . 1 24 24 ASP H H 1 7.745 0.020 . 1 . . . . . 20 ASP H . 50393 1 93 . 1 . 1 24 24 ASP C C 13 178.395 0.3 . 1 . . . . . 20 ASP C . 50393 1 94 . 1 . 1 24 24 ASP CA C 13 51.604 0.3 . 1 . . . . . 20 ASP CA . 50393 1 95 . 1 . 1 24 24 ASP CB C 13 43.577 0.3 . 1 . . . . . 20 ASP CB . 50393 1 96 . 1 . 1 24 24 ASP N N 15 117.229 0.3 . 1 . . . . . 20 ASP N . 50393 1 97 . 1 . 1 25 25 ALA H H 1 11.122 0.020 . 1 . . . . . 21 ALA H . 50393 1 98 . 1 . 1 25 25 ALA C C 13 177.774 0.3 . 1 . . . . . 21 ALA C . 50393 1 99 . 1 . 1 25 25 ALA CA C 13 56.441 0.3 . 1 . . . . . 21 ALA CA . 50393 1 100 . 1 . 1 25 25 ALA CB C 13 18.587 0.3 . 1 . . . . . 21 ALA CB . 50393 1 101 . 1 . 1 25 25 ALA N N 15 131.597 0.3 . 1 . . . . . 21 ALA N . 50393 1 102 . 1 . 1 26 26 ILE H H 1 8.361 0.020 . 1 . . . . . 22 ILE H . 50393 1 103 . 1 . 1 26 26 ILE C C 13 178.308 0.3 . 1 . . . . . 22 ILE C . 50393 1 104 . 1 . 1 26 26 ILE CA C 13 66.184 0.3 . 1 . . . . . 22 ILE CA . 50393 1 105 . 1 . 1 26 26 ILE CB C 13 37.737 0.3 . 1 . . . . . 22 ILE CB . 50393 1 106 . 1 . 1 26 26 ILE N N 15 115.724 0.3 . 1 . . . . . 22 ILE N . 50393 1 107 . 1 . 1 27 27 GLN H H 1 7.248 0.020 . 1 . . . . . 23 GLN H . 50393 1 108 . 1 . 1 27 27 GLN C C 13 178.857 0.3 . 1 . . . . . 23 GLN C . 50393 1 109 . 1 . 1 27 27 GLN CA C 13 58.622 0.3 . 1 . . . . . 23 GLN CA . 50393 1 110 . 1 . 1 27 27 GLN CB C 13 28.588 0.3 . 1 . . . . . 23 GLN CB . 50393 1 111 . 1 . 1 27 27 GLN N N 15 118.082 0.3 . 1 . . . . . 23 GLN N . 50393 1 112 . 1 . 1 28 28 VAL H H 1 8.018 0.020 . 1 . . . . . 24 VAL H . 50393 1 113 . 1 . 1 28 28 VAL C C 13 178.006 0.3 . 1 . . . . . 24 VAL C . 50393 1 114 . 1 . 1 28 28 VAL CA C 13 66.726 0.3 . 1 . . . . . 24 VAL CA . 50393 1 115 . 1 . 1 28 28 VAL CB C 13 31.23 0.3 . 1 . . . . . 24 VAL CB . 50393 1 116 . 1 . 1 28 28 VAL N N 15 119.833 0.3 . 1 . . . . . 24 VAL N . 50393 1 117 . 1 . 1 29 29 ALA H H 1 8.382 0.020 . 1 . . . . . 25 ALA H . 50393 1 118 . 1 . 1 29 29 ALA C C 13 179.493 0.3 . 1 . . . . . 25 ALA C . 50393 1 119 . 1 . 1 29 29 ALA CA C 13 56.445 0.3 . 1 . . . . . 25 ALA CA . 50393 1 120 . 1 . 1 29 29 ALA CB C 13 18.045 0.3 . 1 . . . . . 25 ALA CB . 50393 1 121 . 1 . 1 29 29 ALA N N 15 120.679 0.3 . 1 . . . . . 25 ALA N . 50393 1 122 . 1 . 1 30 30 LYS H H 1 7.514 0.020 . 1 . . . . . 26 LYS H . 50393 1 123 . 1 . 1 30 30 LYS C C 13 177.889 0.3 . 1 . . . . . 26 LYS C . 50393 1 124 . 1 . 1 30 30 LYS CA C 13 58.546 0.3 . 1 . . . . . 26 LYS CA . 50393 1 125 . 1 . 1 30 30 LYS CB C 13 32.586 0.3 . 1 . . . . . 26 LYS CB . 50393 1 126 . 1 . 1 30 30 LYS N N 15 115.988 0.3 . 1 . . . . . 26 LYS N . 50393 1 127 . 1 . 1 31 31 CYS H H 1 7.634 0.020 . 1 . . . . . 27 CYS H . 50393 1 128 . 1 . 1 31 31 CYS C C 13 173.626 0.3 . 1 . . . . . 27 CYS C . 50393 1 129 . 1 . 1 31 31 CYS CA C 13 62.022 0.3 . 1 . . . . . 27 CYS CA . 50393 1 130 . 1 . 1 31 31 CYS CB C 13 27.998 0.3 . 1 . . . . . 27 CYS CB . 50393 1 131 . 1 . 1 31 31 CYS N N 15 114.952 0.3 . 1 . . . . . 27 CYS N . 50393 1 132 . 1 . 1 32 32 TYR H H 1 7.681 0.020 . 1 . . . . . 28 TYR H . 50393 1 133 . 1 . 1 32 32 TYR C C 13 175.944 0.3 . 1 . . . . . 28 TYR C . 50393 1 134 . 1 . 1 32 32 TYR CA C 13 56.968 0.3 . 1 . . . . . 28 TYR CA . 50393 1 135 . 1 . 1 32 32 TYR CB C 13 40.473 0.3 . 1 . . . . . 28 TYR CB . 50393 1 136 . 1 . 1 32 32 TYR N N 15 118.281 0.3 . 1 . . . . . 28 TYR N . 50393 1 137 . 1 . 1 33 33 GLY H H 1 8.855 0.020 . 1 . . . . . 29 GLY H . 50393 1 138 . 1 . 1 33 33 GLY C C 13 174.669 0.3 . 1 . . . . . 29 GLY C . 50393 1 139 . 1 . 1 33 33 GLY CA C 13 47.422 0.3 . 1 . . . . . 29 GLY CA . 50393 1 140 . 1 . 1 33 33 GLY N N 15 113.303 0.3 . 1 . . . . . 29 GLY N . 50393 1 141 . 1 . 1 34 34 GLU H H 1 9.149 0.020 . 1 . . . . . 30 GLU H . 50393 1 142 . 1 . 1 34 34 GLU C C 13 175.672 0.3 . 1 . . . . . 30 GLU C . 50393 1 143 . 1 . 1 34 34 GLU CA C 13 56.237 0.3 . 1 . . . . . 30 GLU CA . 50393 1 144 . 1 . 1 34 34 GLU CB C 13 29.377 0.3 . 1 . . . . . 30 GLU CB . 50393 1 145 . 1 . 1 34 34 GLU N N 15 117.456 0.3 . 1 . . . . . 30 GLU N . 50393 1 146 . 1 . 1 35 35 SER H H 1 8.063 0.020 . 1 . . . . . 31 SER H . 50393 1 147 . 1 . 1 35 35 SER C C 13 172.242 0.3 . 1 . . . . . 31 SER C . 50393 1 148 . 1 . 1 35 35 SER CA C 13 59.901 0.3 . 1 . . . . . 31 SER CA . 50393 1 149 . 1 . 1 35 35 SER CB C 13 65.924 0.3 . 1 . . . . . 31 SER CB . 50393 1 150 . 1 . 1 35 35 SER N N 15 115.404 0.3 . 1 . . . . . 31 SER N . 50393 1 151 . 1 . 1 36 36 VAL H H 1 7.758 0.020 . 1 . . . . . 32 VAL H . 50393 1 152 . 1 . 1 36 36 VAL C C 13 173.807 0.3 . 1 . . . . . 32 VAL C . 50393 1 153 . 1 . 1 36 36 VAL CA C 13 62.223 0.3 . 1 . . . . . 32 VAL CA . 50393 1 154 . 1 . 1 36 36 VAL CB C 13 33.95 0.3 . 1 . . . . . 32 VAL CB . 50393 1 155 . 1 . 1 36 36 VAL N N 15 118.817 0.3 . 1 . . . . . 32 VAL N . 50393 1 156 . 1 . 1 37 37 LEU H H 1 7.495 0.020 . 1 . . . . . 33 LEU H . 50393 1 157 . 1 . 1 37 37 LEU C C 13 174.117 0.3 . 1 . . . . . 33 LEU C . 50393 1 158 . 1 . 1 37 37 LEU CA C 13 52.953 0.3 . 1 . . . . . 33 LEU CA . 50393 1 159 . 1 . 1 37 37 LEU CB C 13 45.619 0.3 . 1 . . . . . 33 LEU CB . 50393 1 160 . 1 . 1 37 37 LEU N N 15 128.75 0.3 . 1 . . . . . 33 LEU N . 50393 1 161 . 1 . 1 38 38 VAL H H 1 8.81 0.020 . 1 . . . . . 34 VAL H . 50393 1 162 . 1 . 1 38 38 VAL C C 13 172.462 0.3 . 1 . . . . . 34 VAL C . 50393 1 163 . 1 . 1 38 38 VAL CA C 13 61.729 0.3 . 1 . . . . . 34 VAL CA . 50393 1 164 . 1 . 1 38 38 VAL CB C 13 33.484 0.3 . 1 . . . . . 34 VAL CB . 50393 1 165 . 1 . 1 38 38 VAL N N 15 129.282 0.3 . 1 . . . . . 34 VAL N . 50393 1 166 . 1 . 1 39 39 ASN H H 1 8.243 0.020 . 1 . . . . . 35 ASN H . 50393 1 167 . 1 . 1 39 39 ASN CA C 13 50.561 0.3 . 1 . . . . . 35 ASN CA . 50393 1 168 . 1 . 1 39 39 ASN CB C 13 41.543 0.3 . 1 . . . . . 35 ASN CB . 50393 1 169 . 1 . 1 39 39 ASN N N 15 118.716 0.3 . 1 . . . . . 35 ASN N . 50393 1 170 . 1 . 1 40 40 ALA C C 13 173.498 0.3 . 1 . . . . . 36 ALA C . 50393 1 171 . 1 . 1 40 40 ALA CA C 13 52.491 0.3 . 1 . . . . . 36 ALA CA . 50393 1 172 . 1 . 1 40 40 ALA CB C 13 18.607 0.3 . 1 . . . . . 36 ALA CB . 50393 1 173 . 1 . 1 41 41 ALA H H 1 9.127 0.020 . 1 . . . . . 37 ALA H . 50393 1 174 . 1 . 1 41 41 ALA C C 13 175.042 0.3 . 1 . . . . . 37 ALA C . 50393 1 175 . 1 . 1 41 41 ALA CA C 13 51.116 0.3 . 1 . . . . . 37 ALA CA . 50393 1 176 . 1 . 1 41 41 ALA CB C 13 22.964 0.3 . 1 . . . . . 37 ALA CB . 50393 1 177 . 1 . 1 41 41 ALA N N 15 128.792 0.3 . 1 . . . . . 37 ALA N . 50393 1 178 . 1 . 1 42 42 ASN H H 1 7.181 0.020 . 1 . . . . . 38 ASN H . 50393 1 179 . 1 . 1 42 42 ASN C C 13 176.877 0.3 . 1 . . . . . 38 ASN C . 50393 1 180 . 1 . 1 42 42 ASN CA C 13 51.165 0.3 . 1 . . . . . 38 ASN CA . 50393 1 181 . 1 . 1 42 42 ASN CB C 13 42.217 0.3 . 1 . . . . . 38 ASN CB . 50393 1 182 . 1 . 1 42 42 ASN N N 15 110.425 0.3 . 1 . . . . . 38 ASN N . 50393 1 183 . 1 . 1 43 43 THR H H 1 8.331 0.020 . 1 . . . . . 39 THR H . 50393 1 184 . 1 . 1 43 43 THR C C 13 174.392 0.3 . 1 . . . . . 39 THR C . 50393 1 185 . 1 . 1 43 43 THR CA C 13 65.668 0.3 . 1 . . . . . 39 THR CA . 50393 1 186 . 1 . 1 43 43 THR CB C 13 70.251 0.3 . 1 . . . . . 39 THR CB . 50393 1 187 . 1 . 1 43 43 THR N N 15 107.778 0.3 . 1 . . . . . 39 THR N . 50393 1 188 . 1 . 1 44 44 HIS H H 1 7.508 0.020 . 1 . . . . . 40 HIS H . 50393 1 189 . 1 . 1 44 44 HIS C C 13 172.02 0.3 . 1 . . . . . 40 HIS C . 50393 1 190 . 1 . 1 44 44 HIS CA C 13 56.636 0.3 . 1 . . . . . 40 HIS CA . 50393 1 191 . 1 . 1 44 44 HIS CB C 13 29.968 0.3 . 1 . . . . . 40 HIS CB . 50393 1 192 . 1 . 1 44 44 HIS N N 15 115.552 0.3 . 1 . . . . . 40 HIS N . 50393 1 193 . 1 . 1 45 45 LEU H H 1 8.12 0.020 . 1 . . . . . 41 LEU H . 50393 1 194 . 1 . 1 45 45 LEU C C 13 173.197 0.3 . 1 . . . . . 41 LEU C . 50393 1 195 . 1 . 1 45 45 LEU CA C 13 55.117 0.3 . 1 . . . . . 41 LEU CA . 50393 1 196 . 1 . 1 45 45 LEU CB C 13 40.321 0.3 . 1 . . . . . 41 LEU CB . 50393 1 197 . 1 . 1 45 45 LEU N N 15 114.798 0.3 . 1 . . . . . 41 LEU N . 50393 1 198 . 1 . 1 46 46 LYS H H 1 7.937 0.020 . 1 . . . . . 42 LYS H . 50393 1 199 . 1 . 1 46 46 LYS CA C 13 54.405 0.3 . 1 . . . . . 42 LYS CA . 50393 1 200 . 1 . 1 46 46 LYS CB C 13 31.674 0.3 . 1 . . . . . 42 LYS CB . 50393 1 201 . 1 . 1 46 46 LYS N N 15 116.643 0.3 . 1 . . . . . 42 LYS N . 50393 1 202 . 1 . 1 48 48 GLY H H 1 8.179 0.020 . 1 . . . . . 44 GLY H . 50393 1 203 . 1 . 1 48 48 GLY C C 13 174.038 0.3 . 1 . . . . . 44 GLY C . 50393 1 204 . 1 . 1 48 48 GLY CA C 13 45.328 0.3 . 1 . . . . . 44 GLY CA . 50393 1 205 . 1 . 1 49 49 GLY H H 1 8.455 0.020 . 1 . . . . . 45 GLY H . 50393 1 206 . 1 . 1 49 49 GLY C C 13 174.987 0.3 . 1 . . . . . 45 GLY C . 50393 1 207 . 1 . 1 49 49 GLY CA C 13 46.725 0.3 . 1 . . . . . 45 GLY CA . 50393 1 208 . 1 . 1 49 49 GLY N N 15 106.156 0.3 . 1 . . . . . 45 GLY N . 50393 1 209 . 1 . 1 50 50 GLY H H 1 8.687 0.020 . 1 . . . . . 46 GLY H . 50393 1 210 . 1 . 1 50 50 GLY C C 13 175.222 0.3 . 1 . . . . . 46 GLY C . 50393 1 211 . 1 . 1 50 50 GLY CA C 13 43.496 0.3 . 1 . . . . . 46 GLY CA . 50393 1 212 . 1 . 1 50 50 GLY N N 15 113.163 0.3 . 1 . . . . . 46 GLY N . 50393 1 213 . 1 . 1 51 51 ILE H H 1 10.067 0.020 . 1 . . . . . 47 ILE H . 50393 1 214 . 1 . 1 51 51 ILE C C 13 176.248 0.3 . 1 . . . . . 47 ILE C . 50393 1 215 . 1 . 1 51 51 ILE CA C 13 65.489 0.3 . 1 . . . . . 47 ILE CA . 50393 1 216 . 1 . 1 51 51 ILE CB C 13 37.892 0.3 . 1 . . . . . 47 ILE CB . 50393 1 217 . 1 . 1 51 51 ILE N N 15 129.332 0.3 . 1 . . . . . 47 ILE N . 50393 1 218 . 1 . 1 52 52 ALA H H 1 9.683 0.020 . 1 . . . . . 48 ALA H . 50393 1 219 . 1 . 1 52 52 ALA C C 13 180.193 0.3 . 1 . . . . . 48 ALA C . 50393 1 220 . 1 . 1 52 52 ALA CA C 13 55.746 0.3 . 1 . . . . . 48 ALA CA . 50393 1 221 . 1 . 1 52 52 ALA CB C 13 19.015 0.3 . 1 . . . . . 48 ALA CB . 50393 1 222 . 1 . 1 52 52 ALA N N 15 126.656 0.3 . 1 . . . . . 48 ALA N . 50393 1 223 . 1 . 1 53 53 GLY H H 1 7.317 0.020 . 1 . . . . . 49 GLY H . 50393 1 224 . 1 . 1 53 53 GLY C C 13 177.257 0.3 . 1 . . . . . 49 GLY C . 50393 1 225 . 1 . 1 53 53 GLY CA C 13 47.572 0.3 . 1 . . . . . 49 GLY CA . 50393 1 226 . 1 . 1 53 53 GLY N N 15 107.663 0.3 . 1 . . . . . 49 GLY N . 50393 1 227 . 1 . 1 54 54 ALA H H 1 7.465 0.3 . 1 . . . . . 50 ALA H . 50393 1 228 . 1 . 1 54 54 ALA C C 13 181.25 0.3 . 1 . . . . . 50 ALA C . 50393 1 229 . 1 . 1 54 54 ALA CA C 13 55.314 0.3 . 1 . . . . . 50 ALA CA . 50393 1 230 . 1 . 1 54 54 ALA CB C 13 18.422 0.3 . 1 . . . . . 50 ALA CB . 50393 1 231 . 1 . 1 54 54 ALA N N 15 128.054 0.3 . 1 . . . . . 50 ALA N . 50393 1 232 . 1 . 1 55 55 ILE H H 1 9.176 0.020 . 1 . . . . . 51 ILE H . 50393 1 233 . 1 . 1 55 55 ILE C C 13 177.539 0.3 . 1 . . . . . 51 ILE C . 50393 1 234 . 1 . 1 55 55 ILE CA C 13 66.071 0.3 . 1 . . . . . 51 ILE CA . 50393 1 235 . 1 . 1 55 55 ILE CB C 13 38.251 0.3 . 1 . . . . . 51 ILE CB . 50393 1 236 . 1 . 1 55 55 ILE N N 15 123.278 0.3 . 1 . . . . . 51 ILE N . 50393 1 237 . 1 . 1 56 56 ASN H H 1 8.527 0.020 . 1 . . . . . 52 ASN H . 50393 1 238 . 1 . 1 56 56 ASN C C 13 179.95 0.3 . 1 . . . . . 52 ASN C . 50393 1 239 . 1 . 1 56 56 ASN CA C 13 57.516 0.3 . 1 . . . . . 52 ASN CA . 50393 1 240 . 1 . 1 56 56 ASN CB C 13 39.271 0.3 . 1 . . . . . 52 ASN CB . 50393 1 241 . 1 . 1 56 56 ASN N N 15 116.604 0.3 . 1 . . . . . 52 ASN N . 50393 1 242 . 1 . 1 57 57 ALA H H 1 8.884 0.020 . 1 . . . . . 53 ALA H . 50393 1 243 . 1 . 1 57 57 ALA C C 13 181.675 0.3 . 1 . . . . . 53 ALA C . 50393 1 244 . 1 . 1 57 57 ALA CA C 13 56.107 0.3 . 1 . . . . . 53 ALA CA . 50393 1 245 . 1 . 1 57 57 ALA CB C 13 18.000 0.3 . 1 . . . . . 53 ALA CB . 50393 1 246 . 1 . 1 57 57 ALA N N 15 124.771 0.3 . 1 . . . . . 53 ALA N . 50393 1 247 . 1 . 1 58 58 ALA H H 1 8.367 0.020 . 1 . . . . . 54 ALA H . 50393 1 248 . 1 . 1 58 58 ALA C C 13 178.209 0.3 . 1 . . . . . 54 ALA C . 50393 1 249 . 1 . 1 58 58 ALA CA C 13 55.35 0.3 . 1 . . . . . 54 ALA CA . 50393 1 250 . 1 . 1 58 58 ALA CB C 13 18.155 0.3 . 1 . . . . . 54 ALA CB . 50393 1 251 . 1 . 1 58 58 ALA N N 15 123.57 0.3 . 1 . . . . . 54 ALA N . 50393 1 252 . 1 . 1 59 59 SER H H 1 7.837 0.020 . 1 . . . . . 55 SER H . 50393 1 253 . 1 . 1 59 59 SER C C 13 174.066 0.3 . 1 . . . . . 55 SER C . 50393 1 254 . 1 . 1 59 59 SER CA C 13 58.559 0.3 . 1 . . . . . 55 SER CA . 50393 1 255 . 1 . 1 59 59 SER CB C 13 65.799 0.3 . 1 . . . . . 55 SER CB . 50393 1 256 . 1 . 1 59 59 SER N N 15 112.032 0.3 . 1 . . . . . 55 SER N . 50393 1 257 . 1 . 1 60 60 LYS H H 1 8.447 0.020 . 1 . . . . . 56 LYS H . 50393 1 258 . 1 . 1 60 60 LYS C C 13 176.738 0.3 . 1 . . . . . 56 LYS C . 50393 1 259 . 1 . 1 60 60 LYS CA C 13 57.422 0.3 . 1 . . . . . 56 LYS CA . 50393 1 260 . 1 . 1 60 60 LYS CB C 13 29.158 0.3 . 1 . . . . . 56 LYS CB . 50393 1 261 . 1 . 1 60 60 LYS N N 15 122.219 0.3 . 1 . . . . . 56 LYS N . 50393 1 262 . 1 . 1 61 61 GLY H H 1 7.753 0.020 . 1 . . . . . 57 GLY H . 50393 1 263 . 1 . 1 61 61 GLY C C 13 174.817 0.3 . 1 . . . . . 57 GLY C . 50393 1 264 . 1 . 1 61 61 GLY CA C 13 45.51 0.3 . 1 . . . . . 57 GLY CA . 50393 1 265 . 1 . 1 61 61 GLY N N 15 104.044 0.3 . 1 . . . . . 57 GLY N . 50393 1 266 . 1 . 1 62 62 ALA H H 1 7.739 0.020 . 1 . . . . . 58 ALA H . 50393 1 267 . 1 . 1 62 62 ALA C C 13 180.696 0.3 . 1 . . . . . 58 ALA C . 50393 1 268 . 1 . 1 62 62 ALA CA C 13 55.147 0.3 . 1 . . . . . 58 ALA CA . 50393 1 269 . 1 . 1 62 62 ALA CB C 13 19.48 0.3 . 1 . . . . . 58 ALA CB . 50393 1 270 . 1 . 1 62 62 ALA N N 15 125.944 0.3 . 1 . . . . . 58 ALA N . 50393 1 271 . 1 . 1 63 63 VAL H H 1 8.343 0.020 . 1 . . . . . 59 VAL H . 50393 1 272 . 1 . 1 63 63 VAL C C 13 179.351 0.3 . 1 . . . . . 59 VAL C . 50393 1 273 . 1 . 1 63 63 VAL CA C 13 66.765 0.3 . 1 . . . . . 59 VAL CA . 50393 1 274 . 1 . 1 63 63 VAL CB C 13 31.428 0.3 . 1 . . . . . 59 VAL CB . 50393 1 275 . 1 . 1 63 63 VAL N N 15 117.957 0.3 . 1 . . . . . 59 VAL N . 50393 1 276 . 1 . 1 64 64 GLN H H 1 8.389 0.020 . 1 . . . . . 60 GLN H . 50393 1 277 . 1 . 1 64 64 GLN C C 13 176.648 0.3 . 1 . . . . . 60 GLN C . 50393 1 278 . 1 . 1 64 64 GLN CA C 13 58.583 0.3 . 1 . . . . . 60 GLN CA . 50393 1 279 . 1 . 1 64 64 GLN CB C 13 30.118 0.3 . 1 . . . . . 60 GLN CB . 50393 1 280 . 1 . 1 64 64 GLN N N 15 123.625 0.3 . 1 . . . . . 60 GLN N . 50393 1 281 . 1 . 1 65 65 LYS H H 1 7.598 0.020 . 1 . . . . . 61 LYS H . 50393 1 282 . 1 . 1 65 65 LYS C C 13 178.237 0.3 . 1 . . . . . 61 LYS C . 50393 1 283 . 1 . 1 65 65 LYS CA C 13 60.478 0.3 . 1 . . . . . 61 LYS CA . 50393 1 284 . 1 . 1 65 65 LYS CB C 13 32.776 0.3 . 1 . . . . . 61 LYS CB . 50393 1 285 . 1 . 1 65 65 LYS N N 15 120.086 0.3 . 1 . . . . . 61 LYS N . 50393 1 286 . 1 . 1 66 66 GLU H H 1 8.037 0.020 . 1 . . . . . 62 GLU H . 50393 1 287 . 1 . 1 66 66 GLU C C 13 179.529 0.3 . 1 . . . . . 62 GLU C . 50393 1 288 . 1 . 1 66 66 GLU CA C 13 59.103 0.3 . 1 . . . . . 62 GLU CA . 50393 1 289 . 1 . 1 66 66 GLU CB C 13 30.429 0.3 . 1 . . . . . 62 GLU CB . 50393 1 290 . 1 . 1 66 66 GLU N N 15 119.997 0.3 . 1 . . . . . 62 GLU N . 50393 1 291 . 1 . 1 67 67 SER H H 1 8.519 0.020 . 1 . . . . . 63 SER H . 50393 1 292 . 1 . 1 67 67 SER C C 13 173.889 0.3 . 1 . . . . . 63 SER C . 50393 1 293 . 1 . 1 67 67 SER CA C 13 63.128 0.3 . 1 . . . . . 63 SER CA . 50393 1 294 . 1 . 1 67 67 SER CB C 13 63.239 0.3 . 1 . . . . . 63 SER CB . 50393 1 295 . 1 . 1 67 67 SER N N 15 117.186 0.3 . 1 . . . . . 63 SER N . 50393 1 296 . 1 . 1 68 68 ASP H H 1 8.708 0.020 . 1 . . . . . 64 ASP H . 50393 1 297 . 1 . 1 68 68 ASP C C 13 179.317 0.3 . 1 . . . . . 64 ASP C . 50393 1 298 . 1 . 1 68 68 ASP CA C 13 57.706 0.3 . 1 . . . . . 64 ASP CA . 50393 1 299 . 1 . 1 68 68 ASP CB C 13 39.97 0.3 . 1 . . . . . 64 ASP CB . 50393 1 300 . 1 . 1 68 68 ASP N N 15 122.509 0.3 . 1 . . . . . 64 ASP N . 50393 1 301 . 1 . 1 69 69 GLU H H 1 7.765 0.020 . 1 . . . . . 65 GLU H . 50393 1 302 . 1 . 1 69 69 GLU C C 13 178.692 0.3 . 1 . . . . . 65 GLU C . 50393 1 303 . 1 . 1 69 69 GLU CA C 13 60.085 0.3 . 1 . . . . . 65 GLU CA . 50393 1 304 . 1 . 1 69 69 GLU CB C 13 29.556 0.3 . 1 . . . . . 65 GLU CB . 50393 1 305 . 1 . 1 69 69 GLU N N 15 119.74 0.3 . 1 . . . . . 65 GLU N . 50393 1 306 . 1 . 1 70 70 TYR H H 1 8.263 0.3 . 1 . . . . . 66 TYR H . 50393 1 307 . 1 . 1 70 70 TYR C C 13 176.549 0.3 . 1 . . . . . 66 TYR C . 50393 1 308 . 1 . 1 70 70 TYR CA C 13 62.955 0.3 . 1 . . . . . 66 TYR CA . 50393 1 309 . 1 . 1 70 70 TYR CB C 13 38.405 0.3 . 1 . . . . . 66 TYR CB . 50393 1 310 . 1 . 1 70 70 TYR N N 15 122.986 0.3 . 1 . . . . . 66 TYR N . 50393 1 311 . 1 . 1 71 71 ILE H H 1 8.471 0.020 . 1 . . . . . 67 ILE H . 50393 1 312 . 1 . 1 71 71 ILE C C 13 180.201 0.3 . 1 . . . . . 67 ILE C . 50393 1 313 . 1 . 1 71 71 ILE CA C 13 60.784 0.3 . 1 . . . . . 67 ILE CA . 50393 1 314 . 1 . 1 71 71 ILE CB C 13 35.506 0.3 . 1 . . . . . 67 ILE CB . 50393 1 315 . 1 . 1 71 71 ILE N N 15 120.343 0.3 . 1 . . . . . 67 ILE N . 50393 1 316 . 1 . 1 72 72 LEU H H 1 7.993 0.020 . 1 . . . . . 68 LEU H . 50393 1 317 . 1 . 1 72 72 LEU C C 13 177.903 0.3 . 1 . . . . . 68 LEU C . 50393 1 318 . 1 . 1 72 72 LEU CA C 13 58.473 0.3 . 1 . . . . . 68 LEU CA . 50393 1 319 . 1 . 1 72 72 LEU CB C 13 42.409 0.3 . 1 . . . . . 68 LEU CB . 50393 1 320 . 1 . 1 72 72 LEU N N 15 121.502 0.3 . 1 . . . . . 68 LEU N . 50393 1 321 . 1 . 1 73 73 ALA H H 1 7.335 0.020 . 1 . . . . . 69 ALA H . 50393 1 322 . 1 . 1 73 73 ALA C C 13 179.537 0.3 . 1 . . . . . 69 ALA C . 50393 1 323 . 1 . 1 73 73 ALA CA C 13 55.001 0.3 . 1 . . . . . 69 ALA CA . 50393 1 324 . 1 . 1 73 73 ALA CB C 13 19.68 0.3 . 1 . . . . . 69 ALA CB . 50393 1 325 . 1 . 1 73 73 ALA N N 15 118.939 0.3 . 1 . . . . . 69 ALA N . 50393 1 326 . 1 . 1 74 74 LYS H H 1 8.465 0.020 . 1 . . . . . 70 LYS H . 50393 1 327 . 1 . 1 74 74 LYS C C 13 177.651 0.3 . 1 . . . . . 70 LYS C . 50393 1 328 . 1 . 1 74 74 LYS CA C 13 55.882 0.3 . 1 . . . . . 70 LYS CA . 50393 1 329 . 1 . 1 74 74 LYS CB C 13 33.695 0.3 . 1 . . . . . 70 LYS CB . 50393 1 330 . 1 . 1 74 74 LYS N N 15 115.641 0.3 . 1 . . . . . 70 LYS N . 50393 1 331 . 1 . 1 75 75 GLY H H 1 8.117 0.020 . 1 . . . . . 71 GLY H . 50393 1 332 . 1 . 1 75 75 GLY CA C 13 44.674 0.3 . 1 . . . . . 71 GLY CA . 50393 1 333 . 1 . 1 75 75 GLY N N 15 110.82 0.3 . 1 . . . . . 71 GLY N . 50393 1 334 . 1 . 1 76 76 PRO C C 13 176.706 0.3 . 1 . . . . . 72 PRO C . 50393 1 335 . 1 . 1 76 76 PRO CA C 13 62.796 0.3 . 1 . . . . . 72 PRO CA . 50393 1 336 . 1 . 1 76 76 PRO CB C 13 32.095 0.3 . 1 . . . . . 72 PRO CB . 50393 1 337 . 1 . 1 77 77 LEU H H 1 8.508 0.020 . 1 . . . . . 73 LEU H . 50393 1 338 . 1 . 1 77 77 LEU C C 13 176.328 0.3 . 1 . . . . . 73 LEU C . 50393 1 339 . 1 . 1 77 77 LEU CA C 13 55.678 0.3 . 1 . . . . . 73 LEU CA . 50393 1 340 . 1 . 1 77 77 LEU CB C 13 44.678 0.3 . 1 . . . . . 73 LEU CB . 50393 1 341 . 1 . 1 77 77 LEU N N 15 122.985 0.3 . 1 . . . . . 73 LEU N . 50393 1 342 . 1 . 1 78 78 GLN H H 1 8.408 0.020 . 1 . . . . . 74 GLN H . 50393 1 343 . 1 . 1 78 78 GLN C C 13 175.939 0.3 . 1 . . . . . 74 GLN C . 50393 1 344 . 1 . 1 78 78 GLN CA C 13 54.196 0.3 . 1 . . . . . 74 GLN CA . 50393 1 345 . 1 . 1 78 78 GLN CB C 13 29.803 0.3 . 1 . . . . . 74 GLN CB . 50393 1 346 . 1 . 1 78 78 GLN N N 15 116.564 0.3 . 1 . . . . . 74 GLN N . 50393 1 347 . 1 . 1 79 79 VAL H H 1 8.278 0.020 . 1 . . . . . 75 VAL H . 50393 1 348 . 1 . 1 79 79 VAL C C 13 177.36 0.3 . 1 . . . . . 75 VAL C . 50393 1 349 . 1 . 1 79 79 VAL CA C 13 65.946 0.3 . 1 . . . . . 75 VAL CA . 50393 1 350 . 1 . 1 79 79 VAL CB C 13 30.4 0.3 . 1 . . . . . 75 VAL CB . 50393 1 351 . 1 . 1 79 79 VAL N N 15 120.882 0.3 . 1 . . . . . 75 VAL N . 50393 1 352 . 1 . 1 80 80 GLY H H 1 9.511 0.020 . 1 . . . . . 76 GLY H . 50393 1 353 . 1 . 1 80 80 GLY C C 13 172.338 0.3 . 1 . . . . . 76 GLY C . 50393 1 354 . 1 . 1 80 80 GLY CA C 13 45.286 0.3 . 1 . . . . . 76 GLY CA . 50393 1 355 . 1 . 1 80 80 GLY N N 15 119.043 0.3 . 1 . . . . . 76 GLY N . 50393 1 356 . 1 . 1 81 81 ASP H H 1 7.91 0.020 . 1 . . . . . 77 ASP H . 50393 1 357 . 1 . 1 81 81 ASP C C 13 173.34 0.3 . 1 . . . . . 77 ASP C . 50393 1 358 . 1 . 1 81 81 ASP CA C 13 54.273 0.3 . 1 . . . . . 77 ASP CA . 50393 1 359 . 1 . 1 81 81 ASP CB C 13 43.53 0.3 . 1 . . . . . 77 ASP CB . 50393 1 360 . 1 . 1 81 81 ASP N N 15 119.302 0.3 . 1 . . . . . 77 ASP N . 50393 1 361 . 1 . 1 82 82 SER H H 1 7.897 0.020 . 1 . . . . . 78 SER H . 50393 1 362 . 1 . 1 82 82 SER C C 13 173.408 0.3 . 1 . . . . . 78 SER C . 50393 1 363 . 1 . 1 82 82 SER CA C 13 56.732 0.3 . 1 . . . . . 78 SER CA . 50393 1 364 . 1 . 1 82 82 SER CB C 13 68.123 0.3 . 1 . . . . . 78 SER CB . 50393 1 365 . 1 . 1 82 82 SER N N 15 107.411 0.3 . 1 . . . . . 78 SER N . 50393 1 366 . 1 . 1 83 83 VAL H H 1 8.919 0.020 . 1 . . . . . 79 VAL H . 50393 1 367 . 1 . 1 83 83 VAL C C 13 171.626 0.3 . 1 . . . . . 79 VAL C . 50393 1 368 . 1 . 1 83 83 VAL CA C 13 60.784 0.3 . 1 . . . . . 79 VAL CA . 50393 1 369 . 1 . 1 83 83 VAL CB C 13 34.731 0.3 . 1 . . . . . 79 VAL CB . 50393 1 370 . 1 . 1 83 83 VAL N N 15 117.345 0.3 . 1 . . . . . 79 VAL N . 50393 1 371 . 1 . 1 84 84 LEU H H 1 8.617 0.020 . 1 . . . . . 80 LEU H . 50393 1 372 . 1 . 1 84 84 LEU C C 13 175.237 0.3 . 1 . . . . . 80 LEU C . 50393 1 373 . 1 . 1 84 84 LEU CA C 13 54.836 0.3 . 1 . . . . . 80 LEU CA . 50393 1 374 . 1 . 1 84 84 LEU CB C 13 42.915 0.3 . 1 . . . . . 80 LEU CB . 50393 1 375 . 1 . 1 84 84 LEU N N 15 131.914 0.3 . 1 . . . . . 80 LEU N . 50393 1 376 . 1 . 1 85 85 LEU H H 1 9.254 0.020 . 1 . . . . . 81 LEU H . 50393 1 377 . 1 . 1 85 85 LEU C C 13 177.581 0.3 . 1 . . . . . 81 LEU C . 50393 1 378 . 1 . 1 85 85 LEU CA C 13 53.846 0.3 . 1 . . . . . 81 LEU CA . 50393 1 379 . 1 . 1 85 85 LEU CB C 13 43.408 0.3 . 1 . . . . . 81 LEU CB . 50393 1 380 . 1 . 1 85 85 LEU N N 15 131.257 0.3 . 1 . . . . . 81 LEU N . 50393 1 381 . 1 . 1 86 86 GLN H H 1 10.03 0.020 . 1 . . . . . 82 GLN H . 50393 1 382 . 1 . 1 86 86 GLN C C 13 176.216 0.3 . 1 . . . . . 82 GLN C . 50393 1 383 . 1 . 1 86 86 GLN CA C 13 58.391 0.3 . 1 . . . . . 82 GLN CA . 50393 1 384 . 1 . 1 86 86 GLN CB C 13 29.506 0.3 . 1 . . . . . 82 GLN CB . 50393 1 385 . 1 . 1 86 86 GLN N N 15 121.579 0.3 . 1 . . . . . 82 GLN N . 50393 1 386 . 1 . 1 87 87 GLY H H 1 8.661 0.020 . 1 . . . . . 83 GLY H . 50393 1 387 . 1 . 1 87 87 GLY C C 13 174.493 0.3 . 1 . . . . . 83 GLY C . 50393 1 388 . 1 . 1 87 87 GLY CA C 13 45.545 0.3 . 1 . . . . . 83 GLY CA . 50393 1 389 . 1 . 1 87 87 GLY N N 15 104.467 0.3 . 1 . . . . . 83 GLY N . 50393 1 390 . 1 . 1 88 88 HIS H H 1 7.797 0.020 . 1 . . . . . 84 HIS H . 50393 1 391 . 1 . 1 88 88 HIS C C 13 174.611 0.3 . 1 . . . . . 84 HIS C . 50393 1 392 . 1 . 1 88 88 HIS CA C 13 58.003 0.3 . 1 . . . . . 84 HIS CA . 50393 1 393 . 1 . 1 88 88 HIS CB C 13 28.207 0.3 . 1 . . . . . 84 HIS CB . 50393 1 394 . 1 . 1 88 88 HIS N N 15 114.357 0.3 . 1 . . . . . 84 HIS N . 50393 1 395 . 1 . 1 89 89 SER H H 1 8.708 0.020 . 1 . . . . . 85 SER H . 50393 1 396 . 1 . 1 89 89 SER C C 13 173.614 0.3 . 1 . . . . . 85 SER C . 50393 1 397 . 1 . 1 89 89 SER CA C 13 61.189 0.3 . 1 . . . . . 85 SER CA . 50393 1 398 . 1 . 1 89 89 SER CB C 13 63.183 0.3 . 1 . . . . . 85 SER CB . 50393 1 399 . 1 . 1 89 89 SER N N 15 108.791 0.3 . 1 . . . . . 85 SER N . 50393 1 400 . 1 . 1 90 90 LEU H H 1 8.567 0.020 . 1 . . . . . 86 LEU H . 50393 1 401 . 1 . 1 90 90 LEU C C 13 175.823 0.3 . 1 . . . . . 86 LEU C . 50393 1 402 . 1 . 1 90 90 LEU CA C 13 56.672 0.3 . 1 . . . . . 86 LEU CA . 50393 1 403 . 1 . 1 90 90 LEU CB C 13 42.085 0.3 . 1 . . . . . 86 LEU CB . 50393 1 404 . 1 . 1 90 90 LEU N N 15 122.792 0.3 . 1 . . . . . 86 LEU N . 50393 1 405 . 1 . 1 91 91 ALA H H 1 7.309 0.020 . 1 . . . . . 87 ALA H . 50393 1 406 . 1 . 1 91 91 ALA C C 13 175.628 0.3 . 1 . . . . . 87 ALA C . 50393 1 407 . 1 . 1 91 91 ALA CA C 13 50.694 0.3 . 1 . . . . . 87 ALA CA . 50393 1 408 . 1 . 1 91 91 ALA CB C 13 21.334 0.3 . 1 . . . . . 87 ALA CB . 50393 1 409 . 1 . 1 91 91 ALA N N 15 115.922 0.3 . 1 . . . . . 87 ALA N . 50393 1 410 . 1 . 1 92 92 LYS H H 1 8.864 0.020 . 1 . . . . . 88 LYS H . 50393 1 411 . 1 . 1 92 92 LYS C C 13 176.997 0.3 . 1 . . . . . 88 LYS C . 50393 1 412 . 1 . 1 92 92 LYS CA C 13 60.741 0.3 . 1 . . . . . 88 LYS CA . 50393 1 413 . 1 . 1 92 92 LYS CB C 13 32.91 0.3 . 1 . . . . . 88 LYS CB . 50393 1 414 . 1 . 1 92 92 LYS N N 15 122.47 0.3 . 1 . . . . . 88 LYS N . 50393 1 415 . 1 . 1 93 93 ASN H H 1 7.455 0.020 . 1 . . . . . 89 ASN H . 50393 1 416 . 1 . 1 93 93 ASN C C 13 171.936 0.3 . 1 . . . . . 89 ASN C . 50393 1 417 . 1 . 1 93 93 ASN CA C 13 54.364 0.3 . 1 . . . . . 89 ASN CA . 50393 1 418 . 1 . 1 93 93 ASN CB C 13 47.578 0.3 . 1 . . . . . 89 ASN CB . 50393 1 419 . 1 . 1 93 93 ASN N N 15 108.348 0.3 . 1 . . . . . 89 ASN N . 50393 1 420 . 1 . 1 94 94 ILE H H 1 7.104 0.020 . 1 . . . . . 90 ILE H . 50393 1 421 . 1 . 1 94 94 ILE C C 13 173.292 0.3 . 1 . . . . . 90 ILE C . 50393 1 422 . 1 . 1 94 94 ILE CA C 13 60.078 0.3 . 1 . . . . . 90 ILE CA . 50393 1 423 . 1 . 1 94 94 ILE CB C 13 40.086 0.3 . 1 . . . . . 90 ILE CB . 50393 1 424 . 1 . 1 94 94 ILE N N 15 119.656 0.3 . 1 . . . . . 90 ILE N . 50393 1 425 . 1 . 1 95 95 LEU H H 1 8.642 0.020 . 1 . . . . . 91 LEU H . 50393 1 426 . 1 . 1 95 95 LEU C C 13 174.017 0.3 . 1 . . . . . 91 LEU C . 50393 1 427 . 1 . 1 95 95 LEU CA C 13 52.854 0.3 . 1 . . . . . 91 LEU CA . 50393 1 428 . 1 . 1 95 95 LEU CB C 13 43.644 0.3 . 1 . . . . . 91 LEU CB . 50393 1 429 . 1 . 1 95 95 LEU N N 15 130.001 0.3 . 1 . . . . . 91 LEU N . 50393 1 430 . 1 . 1 96 96 HIS H H 1 9.119 0.020 . 1 . . . . . 92 HIS H . 50393 1 431 . 1 . 1 96 96 HIS C C 13 174.621 0.3 . 1 . . . . . 92 HIS C . 50393 1 432 . 1 . 1 96 96 HIS CA C 13 56.679 0.3 . 1 . . . . . 92 HIS CA . 50393 1 433 . 1 . 1 96 96 HIS CB C 13 31.865 0.3 . 1 . . . . . 92 HIS CB . 50393 1 434 . 1 . 1 96 96 HIS N N 15 129.657 0.3 . 1 . . . . . 92 HIS N . 50393 1 435 . 1 . 1 97 97 VAL H H 1 8.816 0.020 . 1 . . . . . 93 VAL H . 50393 1 436 . 1 . 1 97 97 VAL C C 13 172.763 0.3 . 1 . . . . . 93 VAL C . 50393 1 437 . 1 . 1 97 97 VAL CA C 13 59.407 0.3 . 1 . . . . . 93 VAL CA . 50393 1 438 . 1 . 1 97 97 VAL CB C 13 34.383 0.3 . 1 . . . . . 93 VAL CB . 50393 1 439 . 1 . 1 97 97 VAL N N 15 120.124 0.3 . 1 . . . . . 93 VAL N . 50393 1 440 . 1 . 1 98 98 VAL H H 1 7.886 0.020 . 1 . . . . . 94 VAL H . 50393 1 441 . 1 . 1 98 98 VAL C C 13 175.316 0.3 . 1 . . . . . 94 VAL C . 50393 1 442 . 1 . 1 98 98 VAL CA C 13 60.293 0.3 . 1 . . . . . 94 VAL CA . 50393 1 443 . 1 . 1 98 98 VAL CB C 13 30.652 0.3 . 1 . . . . . 94 VAL CB . 50393 1 444 . 1 . 1 98 98 VAL N N 15 123.163 0.3 . 1 . . . . . 94 VAL N . 50393 1 445 . 1 . 1 99 99 GLY H H 1 8.764 0.020 . 1 . . . . . 95 GLY H . 50393 1 446 . 1 . 1 99 99 GLY CA C 13 44.918 0.3 . 1 . . . . . 95 GLY CA . 50393 1 447 . 1 . 1 99 99 GLY N N 15 115.766 0.3 . 1 . . . . . 95 GLY N . 50393 1 448 . 1 . 1 100 100 PRO C C 13 175.305 0.3 . 1 . . . . . 96 PRO C . 50393 1 449 . 1 . 1 100 100 PRO CA C 13 62.28 0.3 . 1 . . . . . 96 PRO CA . 50393 1 450 . 1 . 1 100 100 PRO CB C 13 32.567 0.3 . 1 . . . . . 96 PRO CB . 50393 1 451 . 1 . 1 101 101 ASP H H 1 8.428 0.020 . 1 . . . . . 97 ASP H . 50393 1 452 . 1 . 1 101 101 ASP C C 13 178.181 0.3 . 1 . . . . . 97 ASP C . 50393 1 453 . 1 . 1 101 101 ASP CA C 13 51.909 0.3 . 1 . . . . . 97 ASP CA . 50393 1 454 . 1 . 1 101 101 ASP CB C 13 39.914 0.3 . 1 . . . . . 97 ASP CB . 50393 1 455 . 1 . 1 101 101 ASP N N 15 119.772 0.3 . 1 . . . . . 97 ASP N . 50393 1 456 . 1 . 1 102 102 ALA H H 1 9.511 0.020 . 1 . . . . . 98 ALA H . 50393 1 457 . 1 . 1 102 102 ALA C C 13 182.041 0.3 . 1 . . . . . 98 ALA C . 50393 1 458 . 1 . 1 102 102 ALA CA C 13 55.038 0.3 . 1 . . . . . 98 ALA CA . 50393 1 459 . 1 . 1 102 102 ALA CB C 13 18.557 0.3 . 1 . . . . . 98 ALA CB . 50393 1 460 . 1 . 1 102 102 ALA N N 15 130.324 0.3 . 1 . . . . . 98 ALA N . 50393 1 461 . 1 . 1 103 103 ARG H H 1 8.506 0.020 . 1 . . . . . 99 ARG H . 50393 1 462 . 1 . 1 103 103 ARG C C 13 177.75 0.3 . 1 . . . . . 99 ARG C . 50393 1 463 . 1 . 1 103 103 ARG CA C 13 58.581 0.3 . 1 . . . . . 99 ARG CA . 50393 1 464 . 1 . 1 103 103 ARG CB C 13 29.474 0.3 . 1 . . . . . 99 ARG CB . 50393 1 465 . 1 . 1 103 103 ARG N N 15 119.359 0.3 . 1 . . . . . 99 ARG N . 50393 1 466 . 1 . 1 104 104 ALA H H 1 6.707 0.020 . 1 . . . . . 100 ALA H . 50393 1 467 . 1 . 1 104 104 ALA C C 13 175.646 0.3 . 1 . . . . . 100 ALA C . 50393 1 468 . 1 . 1 104 104 ALA CA C 13 50.962 0.3 . 1 . . . . . 100 ALA CA . 50393 1 469 . 1 . 1 104 104 ALA CB C 13 19.13 0.3 . 1 . . . . . 100 ALA CB . 50393 1 470 . 1 . 1 104 104 ALA N N 15 118.875 0.3 . 1 . . . . . 100 ALA N . 50393 1 471 . 1 . 1 105 105 LYS H H 1 7.776 0.020 . 1 . . . . . 101 LYS H . 50393 1 472 . 1 . 1 105 105 LYS C C 13 175.936 0.3 . 1 . . . . . 101 LYS C . 50393 1 473 . 1 . 1 105 105 LYS CA C 13 57.224 0.3 . 1 . . . . . 101 LYS CA . 50393 1 474 . 1 . 1 105 105 LYS CB C 13 28.718 0.3 . 1 . . . . . 101 LYS CB . 50393 1 475 . 1 . 1 105 105 LYS N N 15 113.345 0.3 . 1 . . . . . 101 LYS N . 50393 1 476 . 1 . 1 106 106 GLN H H 1 7.005 0.020 . 1 . . . . . 102 GLN H . 50393 1 477 . 1 . 1 106 106 GLN C C 13 175.314 0.3 . 1 . . . . . 102 GLN C . 50393 1 478 . 1 . 1 106 106 GLN CA C 13 56.011 0.3 . 1 . . . . . 102 GLN CA . 50393 1 479 . 1 . 1 106 106 GLN CB C 13 28.474 0.3 . 1 . . . . . 102 GLN CB . 50393 1 480 . 1 . 1 106 106 GLN N N 15 116.654 0.3 . 1 . . . . . 102 GLN N . 50393 1 481 . 1 . 1 107 107 ASP H H 1 8.324 0.020 . 1 . . . . . 103 ASP H . 50393 1 482 . 1 . 1 107 107 ASP C C 13 176.569 0.3 . 1 . . . . . 103 ASP C . 50393 1 483 . 1 . 1 107 107 ASP CA C 13 54.957 0.3 . 1 . . . . . 103 ASP CA . 50393 1 484 . 1 . 1 107 107 ASP CB C 13 41.123 0.3 . 1 . . . . . 103 ASP CB . 50393 1 485 . 1 . 1 107 107 ASP N N 15 120.188 0.3 . 1 . . . . . 103 ASP N . 50393 1 486 . 1 . 1 108 108 VAL H H 1 8.419 0.020 . 1 . . . . . 104 VAL H . 50393 1 487 . 1 . 1 108 108 VAL C C 13 175.713 0.3 . 1 . . . . . 104 VAL C . 50393 1 488 . 1 . 1 108 108 VAL CA C 13 65.638 0.3 . 1 . . . . . 104 VAL CA . 50393 1 489 . 1 . 1 108 108 VAL CB C 13 32.232 0.3 . 1 . . . . . 104 VAL CB . 50393 1 490 . 1 . 1 108 108 VAL N N 15 128.036 0.3 . 1 . . . . . 104 VAL N . 50393 1 491 . 1 . 1 109 109 SER H H 1 8.39 0.020 . 1 . . . . . 105 SER H . 50393 1 492 . 1 . 1 109 109 SER C C 13 177.317 0.3 . 1 . . . . . 105 SER C . 50393 1 493 . 1 . 1 109 109 SER CA C 13 61.074 0.3 . 1 . . . . . 105 SER CA . 50393 1 494 . 1 . 1 109 109 SER CB C 13 63.415 0.3 . 1 . . . . . 105 SER CB . 50393 1 495 . 1 . 1 109 109 SER N N 15 114.291 0.3 . 1 . . . . . 105 SER N . 50393 1 496 . 1 . 1 110 110 LEU H H 1 7.947 0.020 . 1 . . . . . 106 LEU H . 50393 1 497 . 1 . 1 110 110 LEU C C 13 178.582 0.3 . 1 . . . . . 106 LEU C . 50393 1 498 . 1 . 1 110 110 LEU CA C 13 57.86 0.3 . 1 . . . . . 106 LEU CA . 50393 1 499 . 1 . 1 110 110 LEU CB C 13 41.83 0.3 . 1 . . . . . 106 LEU CB . 50393 1 500 . 1 . 1 110 110 LEU N N 15 125.212 0.3 . 1 . . . . . 106 LEU N . 50393 1 501 . 1 . 1 111 111 LEU H H 1 8.254 0.020 . 1 . . . . . 107 LEU H . 50393 1 502 . 1 . 1 111 111 LEU C C 13 178.544 0.3 . 1 . . . . . 107 LEU C . 50393 1 503 . 1 . 1 111 111 LEU CA C 13 58.473 0.3 . 1 . . . . . 107 LEU CA . 50393 1 504 . 1 . 1 111 111 LEU CB C 13 41.837 0.3 . 1 . . . . . 107 LEU CB . 50393 1 505 . 1 . 1 111 111 LEU N N 15 120.024 0.3 . 1 . . . . . 107 LEU N . 50393 1 506 . 1 . 1 112 112 SER H H 1 7.743 0.020 . 1 . . . . . 108 SER H . 50393 1 507 . 1 . 1 112 112 SER C C 13 175.46 0.3 . 1 . . . . . 108 SER C . 50393 1 508 . 1 . 1 112 112 SER CA C 13 63.691 0.3 . 1 . . . . . 108 SER CA . 50393 1 509 . 1 . 1 112 112 SER CB C 13 63.762 0.3 . 1 . . . . . 108 SER CB . 50393 1 510 . 1 . 1 112 112 SER N N 15 113.546 0.3 . 1 . . . . . 108 SER N . 50393 1 511 . 1 . 1 113 113 LYS H H 1 6.968 0.020 . 1 . . . . . 109 LYS H . 50393 1 512 . 1 . 1 113 113 LYS C C 13 179.955 0.3 . 1 . . . . . 109 LYS C . 50393 1 513 . 1 . 1 113 113 LYS CA C 13 60.39 0.3 . 1 . . . . . 109 LYS CA . 50393 1 514 . 1 . 1 113 113 LYS CB C 13 33.173 0.3 . 1 . . . . . 109 LYS CB . 50393 1 515 . 1 . 1 113 113 LYS N N 15 119.716 0.3 . 1 . . . . . 109 LYS N . 50393 1 516 . 1 . 1 114 114 CYS H H 1 7.353 0.020 . 1 . . . . . 110 CYS H . 50393 1 517 . 1 . 1 114 114 CYS C C 13 174.603 0.3 . 1 . . . . . 110 CYS C . 50393 1 518 . 1 . 1 114 114 CYS CA C 13 63.911 0.3 . 1 . . . . . 110 CYS CA . 50393 1 519 . 1 . 1 114 114 CYS CB C 13 26.904 0.3 . 1 . . . . . 110 CYS CB . 50393 1 520 . 1 . 1 114 114 CYS N N 15 117.934 0.3 . 1 . . . . . 110 CYS N . 50393 1 521 . 1 . 1 115 115 TYR H H 1 7.828 0.020 . 1 . . . . . 111 TYR H . 50393 1 522 . 1 . 1 115 115 TYR C C 13 179.01 0.3 . 1 . . . . . 111 TYR C . 50393 1 523 . 1 . 1 115 115 TYR CA C 13 61.624 0.3 . 1 . . . . . 111 TYR CA . 50393 1 524 . 1 . 1 115 115 TYR CB C 13 38.234 0.3 . 1 . . . . . 111 TYR CB . 50393 1 525 . 1 . 1 115 115 TYR N N 15 113.653 0.3 . 1 . . . . . 111 TYR N . 50393 1 526 . 1 . 1 116 116 LYS H H 1 8.51 0.020 . 1 . . . . . 112 LYS H . 50393 1 527 . 1 . 1 116 116 LYS C C 13 179.602 0.3 . 1 . . . . . 112 LYS C . 50393 1 528 . 1 . 1 116 116 LYS CA C 13 60.633 0.3 . 1 . . . . . 112 LYS CA . 50393 1 529 . 1 . 1 116 116 LYS CB C 13 32.887 0.3 . 1 . . . . . 112 LYS CB . 50393 1 530 . 1 . 1 116 116 LYS N N 15 119.842 0.3 . 1 . . . . . 112 LYS N . 50393 1 531 . 1 . 1 117 117 ALA H H 1 7.227 0.020 . 1 . . . . . 113 ALA H . 50393 1 532 . 1 . 1 117 117 ALA C C 13 178.802 0.3 . 1 . . . . . 113 ALA C . 50393 1 533 . 1 . 1 117 117 ALA CA C 13 55.088 0.3 . 1 . . . . . 113 ALA CA . 50393 1 534 . 1 . 1 117 117 ALA CB C 13 18.509 0.3 . 1 . . . . . 113 ALA CB . 50393 1 535 . 1 . 1 117 117 ALA N N 15 119.565 0.3 . 1 . . . . . 113 ALA N . 50393 1 536 . 1 . 1 118 118 MET H H 1 7.425 0.020 . 1 . . . . . 114 MET H . 50393 1 537 . 1 . 1 118 118 MET C C 13 175.21 0.3 . 1 . . . . . 114 MET C . 50393 1 538 . 1 . 1 118 118 MET CA C 13 58.677 0.3 . 1 . . . . . 114 MET CA . 50393 1 539 . 1 . 1 118 118 MET CB C 13 31.839 0.3 . 1 . . . . . 114 MET CB . 50393 1 540 . 1 . 1 118 118 MET N N 15 113.84 . . 1 . . . . . 114 MET N . 50393 1 541 . 1 . 1 119 119 ASN H H 1 7.151 . . 1 . . . . . 115 ASN H . 50393 1 542 . 1 . 1 119 119 ASN C C 13 174.59 0.3 . 1 . . . . . 115 ASN C . 50393 1 543 . 1 . 1 119 119 ASN CA C 13 54.812 0.3 . 1 . . . . . 115 ASN CA . 50393 1 544 . 1 . 1 119 119 ASN CB C 13 38.374 0.3 . 1 . . . . . 115 ASN CB . 50393 1 545 . 1 . 1 119 119 ASN N N 15 110.959 0.3 . 1 . . . . . 115 ASN N . 50393 1 546 . 1 . 1 120 120 ALA H H 1 6.561 0.020 . 1 . . . . . 116 ALA H . 50393 1 547 . 1 . 1 120 120 ALA C C 13 175.094 0.3 . 1 . . . . . 116 ALA C . 50393 1 548 . 1 . 1 120 120 ALA CA C 13 52.829 0.3 . 1 . . . . . 116 ALA CA . 50393 1 549 . 1 . 1 120 120 ALA CB C 13 18.385 0.3 . 1 . . . . . 116 ALA CB . 50393 1 550 . 1 . 1 120 120 ALA N N 15 120.068 0.3 . 1 . . . . . 116 ALA N . 50393 1 551 . 1 . 1 121 121 TYR H H 1 7.208 0.020 . 1 . . . . . 117 TYR H . 50393 1 552 . 1 . 1 121 121 TYR CA C 13 55.068 0.3 . 1 . . . . . 117 TYR CA . 50393 1 553 . 1 . 1 121 121 TYR CB C 13 39.033 0.3 . 1 . . . . . 117 TYR CB . 50393 1 554 . 1 . 1 121 121 TYR N N 15 119.097 0.3 . 1 . . . . . 117 TYR N . 50393 1 555 . 1 . 1 122 122 PRO C C 13 175.534 0.3 . 1 . . . . . 118 PRO C . 50393 1 556 . 1 . 1 122 122 PRO CA C 13 64.967 0.3 . 1 . . . . . 118 PRO CA . 50393 1 557 . 1 . 1 122 122 PRO CB C 13 32.467 0.3 . 1 . . . . . 118 PRO CB . 50393 1 558 . 1 . 1 123 123 LEU H H 1 7.575 0.020 . 1 . . . . . 119 LEU H . 50393 1 559 . 1 . 1 123 123 LEU C C 13 174.654 0.3 . 1 . . . . . 119 LEU C . 50393 1 560 . 1 . 1 123 123 LEU CA C 13 55.644 0.3 . 1 . . . . . 119 LEU CA . 50393 1 561 . 1 . 1 123 123 LEU CB C 13 44.08 0.3 . 1 . . . . . 119 LEU CB . 50393 1 562 . 1 . 1 123 123 LEU N N 15 118.201 0.3 . 1 . . . . . 119 LEU N . 50393 1 563 . 1 . 1 124 124 VAL H H 1 8.928 0.020 . 1 . . . . . 120 VAL H . 50393 1 564 . 1 . 1 124 124 VAL C C 13 172.925 0.3 . 1 . . . . . 120 VAL C . 50393 1 565 . 1 . 1 124 124 VAL CA C 13 61.297 0.3 . 1 . . . . . 120 VAL CA . 50393 1 566 . 1 . 1 124 124 VAL CB C 13 36.079 0.3 . 1 . . . . . 120 VAL CB . 50393 1 567 . 1 . 1 124 124 VAL N N 15 130.644 0.3 . 1 . . . . . 120 VAL N . 50393 1 568 . 1 . 1 125 125 VAL H H 1 9.008 0.020 . 1 . . . . . 121 VAL H . 50393 1 569 . 1 . 1 125 125 VAL C C 13 173.802 0.3 . 1 . . . . . 121 VAL C . 50393 1 570 . 1 . 1 125 125 VAL CA C 13 61.152 0.3 . 1 . . . . . 121 VAL CA . 50393 1 571 . 1 . 1 125 125 VAL CB C 13 33.496 0.3 . 1 . . . . . 121 VAL CB . 50393 1 572 . 1 . 1 125 125 VAL N N 15 127.97 0.3 . 1 . . . . . 121 VAL N . 50393 1 573 . 1 . 1 126 126 THR H H 1 9.119 0.020 . 1 . . . . . 122 THR H . 50393 1 574 . 1 . 1 126 126 THR CA C 13 61.205 0.3 . 1 . . . . . 122 THR CA . 50393 1 575 . 1 . 1 126 126 THR CB C 13 73.043 0.3 . 1 . . . . . 122 THR CB . 50393 1 576 . 1 . 1 126 126 THR N N 15 121.196 0.3 . 1 . . . . . 122 THR N . 50393 1 577 . 1 . 1 127 127 PRO C C 13 175.764 0.3 . 1 . . . . . 123 PRO C . 50393 1 578 . 1 . 1 127 127 PRO CA C 13 62.384 0.3 . 1 . . . . . 123 PRO CA . 50393 1 579 . 1 . 1 127 127 PRO CB C 13 33.783 0.3 . 1 . . . . . 123 PRO CB . 50393 1 580 . 1 . 1 128 128 LEU H H 1 8.779 0.020 . 1 . . . . . 124 LEU H . 50393 1 581 . 1 . 1 128 128 LEU C C 13 174.359 0.3 . 1 . . . . . 124 LEU C . 50393 1 582 . 1 . 1 128 128 LEU CA C 13 54.241 0.3 . 1 . . . . . 124 LEU CA . 50393 1 583 . 1 . 1 128 128 LEU CB C 13 41.689 0.3 . 1 . . . . . 124 LEU CB . 50393 1 584 . 1 . 1 128 128 LEU N N 15 117.442 0.3 . 1 . . . . . 124 LEU N . 50393 1 585 . 1 . 1 129 129 VAL H H 1 7.381 0.020 . 1 . . . . . 125 VAL H . 50393 1 586 . 1 . 1 129 129 VAL C C 13 175.755 0.3 . 1 . . . . . 125 VAL C . 50393 1 587 . 1 . 1 129 129 VAL CA C 13 65.989 0.3 . 1 . . . . . 125 VAL CA . 50393 1 588 . 1 . 1 129 129 VAL CB C 13 31.771 0.3 . 1 . . . . . 125 VAL CB . 50393 1 589 . 1 . 1 129 129 VAL N N 15 127.663 0.3 . 1 . . . . . 125 VAL N . 50393 1 590 . 1 . 1 130 130 SER H H 1 8.731 0.020 . 1 . . . . . 126 SER H . 50393 1 591 . 1 . 1 130 130 SER C C 13 172.379 0.3 . 1 . . . . . 126 SER C . 50393 1 592 . 1 . 1 130 130 SER CA C 13 65.855 0.3 . 1 . . . . . 126 SER CA . 50393 1 593 . 1 . 1 130 130 SER CB C 13 61.437 0.3 . 1 . . . . . 126 SER CB . 50393 1 594 . 1 . 1 130 130 SER N N 15 119.063 0.3 . 1 . . . . . 126 SER N . 50393 1 595 . 1 . 1 131 131 ALA H H 1 7.247 0.020 . 1 . . . . . 127 ALA H . 50393 1 596 . 1 . 1 131 131 ALA C C 13 177.071 0.3 . 1 . . . . . 127 ALA C . 50393 1 597 . 1 . 1 131 131 ALA CA C 13 52.062 0.3 . 1 . . . . . 127 ALA CA . 50393 1 598 . 1 . 1 131 131 ALA CB C 13 20.618 0.3 . 1 . . . . . 127 ALA CB . 50393 1 599 . 1 . 1 131 131 ALA N N 15 118.093 0.3 . 1 . . . . . 127 ALA N . 50393 1 600 . 1 . 1 132 132 GLY H H 1 9.702 0.020 . 1 . . . . . 128 GLY H . 50393 1 601 . 1 . 1 132 132 GLY CA C 13 45.348 0.3 . 1 . . . . . 128 GLY CA . 50393 1 602 . 1 . 1 132 132 GLY N N 15 114.465 0.3 . 1 . . . . . 128 GLY N . 50393 1 603 . 1 . 1 134 134 PHE C C 13 179.057 0.3 . 1 . . . . . 130 PHE C . 50393 1 604 . 1 . 1 134 134 PHE CA C 13 55.071 0.3 . 1 . . . . . 130 PHE CA . 50393 1 605 . 1 . 1 134 134 PHE CB C 13 36.641 0.3 . 1 . . . . . 130 PHE CB . 50393 1 606 . 1 . 1 135 135 GLY H H 1 7.711 0.020 . 1 . . . . . 131 GLY H . 50393 1 607 . 1 . 1 135 135 GLY C C 13 175.031 0.3 . 1 . . . . . 131 GLY C . 50393 1 608 . 1 . 1 135 135 GLY CA C 13 48.513 0.3 . 1 . . . . . 131 GLY CA . 50393 1 609 . 1 . 1 135 135 GLY N N 15 102.652 0.3 . 1 . . . . . 131 GLY N . 50393 1 610 . 1 . 1 136 136 VAL H H 1 9.263 0.020 . 1 . . . . . 132 VAL H . 50393 1 611 . 1 . 1 136 136 VAL C C 13 175.721 0.3 . 1 . . . . . 132 VAL C . 50393 1 612 . 1 . 1 136 136 VAL CA C 13 62.719 0.3 . 1 . . . . . 132 VAL CA . 50393 1 613 . 1 . 1 136 136 VAL CB C 13 31.872 0.3 . 1 . . . . . 132 VAL CB . 50393 1 614 . 1 . 1 136 136 VAL N N 15 125.159 0.3 . 1 . . . . . 132 VAL N . 50393 1 615 . 1 . 1 137 137 LYS H H 1 8.666 0.020 . 1 . . . . . 133 LYS H . 50393 1 616 . 1 . 1 137 137 LYS CA C 13 55.91 0.3 . 1 . . . . . 133 LYS CA . 50393 1 617 . 1 . 1 137 137 LYS CB C 13 32.144 0.3 . 1 . . . . . 133 LYS CB . 50393 1 618 . 1 . 1 137 137 LYS N N 15 127.558 0.3 . 1 . . . . . 133 LYS N . 50393 1 619 . 1 . 1 138 138 PRO C C 13 177.238 0.3 . 1 . . . . . 134 PRO C . 50393 1 620 . 1 . 1 138 138 PRO CA C 13 67.183 0.3 . 1 . . . . . 134 PRO CA . 50393 1 621 . 1 . 1 138 138 PRO CB C 13 32.202 0.3 . 1 . . . . . 134 PRO CB . 50393 1 622 . 1 . 1 139 139 ALA H H 1 8.756 0.020 . 1 . . . . . 135 ALA H . 50393 1 623 . 1 . 1 139 139 ALA C C 13 179.982 0.3 . 1 . . . . . 135 ALA C . 50393 1 624 . 1 . 1 139 139 ALA CA C 13 55.846 0.3 . 1 . . . . . 135 ALA CA . 50393 1 625 . 1 . 1 139 139 ALA CB C 13 18.926 0.3 . 1 . . . . . 135 ALA CB . 50393 1 626 . 1 . 1 139 139 ALA N N 15 115.351 0.3 . 1 . . . . . 135 ALA N . 50393 1 627 . 1 . 1 140 140 VAL H H 1 7.348 0.020 . 1 . . . . . 136 VAL H . 50393 1 628 . 1 . 1 140 140 VAL C C 13 180.613 0.3 . 1 . . . . . 136 VAL C . 50393 1 629 . 1 . 1 140 140 VAL CA C 13 65.949 0.3 . 1 . . . . . 136 VAL CA . 50393 1 630 . 1 . 1 140 140 VAL CB C 13 31.895 0.3 . 1 . . . . . 136 VAL CB . 50393 1 631 . 1 . 1 140 140 VAL N N 15 118.404 0.3 . 1 . . . . . 136 VAL N . 50393 1 632 . 1 . 1 141 141 SER H H 1 7.41 0.020 . 1 . . . . . 137 SER H . 50393 1 633 . 1 . 1 141 141 SER C C 13 176.54 0.3 . 1 . . . . . 137 SER C . 50393 1 634 . 1 . 1 141 141 SER CA C 13 62.174 0.3 . 1 . . . . . 137 SER CA . 50393 1 635 . 1 . 1 141 141 SER CB C 13 64.008 0.3 . 1 . . . . . 137 SER CB . 50393 1 636 . 1 . 1 141 141 SER N N 15 111.932 0.3 . 1 . . . . . 137 SER N . 50393 1 637 . 1 . 1 142 142 PHE H H 1 8.92 0.020 . 1 . . . . . 138 PHE H . 50393 1 638 . 1 . 1 142 142 PHE C C 13 175.261 0.3 . 1 . . . . . 138 PHE C . 50393 1 639 . 1 . 1 142 142 PHE CA C 13 60.784 0.3 . 1 . . . . . 138 PHE CA . 50393 1 640 . 1 . 1 142 142 PHE CB C 13 40.126 0.3 . 1 . . . . . 138 PHE CB . 50393 1 641 . 1 . 1 142 142 PHE N N 15 116.823 0.3 . 1 . . . . . 138 PHE N . 50393 1 642 . 1 . 1 143 143 ASP H H 1 7.736 0.020 . 1 . . . . . 139 ASP H . 50393 1 643 . 1 . 1 143 143 ASP C C 13 178.418 0.3 . 1 . . . . . 139 ASP C . 50393 1 644 . 1 . 1 143 143 ASP CA C 13 58.224 0.3 . 1 . . . . . 139 ASP CA . 50393 1 645 . 1 . 1 143 143 ASP CB C 13 41.914 0.3 . 1 . . . . . 139 ASP CB . 50393 1 646 . 1 . 1 143 143 ASP N N 15 118.26 0.3 . 1 . . . . . 139 ASP N . 50393 1 647 . 1 . 1 144 144 TYR H H 1 7.729 0.020 . 1 . . . . . 140 TYR H . 50393 1 648 . 1 . 1 144 144 TYR C C 13 176.449 0.3 . 1 . . . . . 140 TYR C . 50393 1 649 . 1 . 1 144 144 TYR CA C 13 64.252 0.3 . 1 . . . . . 140 TYR CA . 50393 1 650 . 1 . 1 144 144 TYR CB C 13 39.541 0.3 . 1 . . . . . 140 TYR CB . 50393 1 651 . 1 . 1 144 144 TYR N N 15 115.378 0.3 . 1 . . . . . 140 TYR N . 50393 1 652 . 1 . 1 145 145 LEU H H 1 7.33 0.020 . 1 . . . . . 141 LEU H . 50393 1 653 . 1 . 1 145 145 LEU C C 13 178.103 0.3 . 1 . . . . . 141 LEU C . 50393 1 654 . 1 . 1 145 145 LEU CA C 13 59.729 0.3 . 1 . . . . . 141 LEU CA . 50393 1 655 . 1 . 1 145 145 LEU CB C 13 40.055 0.3 . 1 . . . . . 141 LEU CB . 50393 1 656 . 1 . 1 145 145 LEU N N 15 121.815 0.3 . 1 . . . . . 141 LEU N . 50393 1 657 . 1 . 1 146 146 ILE H H 1 8.164 0.020 . 1 . . . . . 142 ILE H . 50393 1 658 . 1 . 1 146 146 ILE C C 13 178.805 0.3 . 1 . . . . . 142 ILE C . 50393 1 659 . 1 . 1 146 146 ILE CA C 13 63.992 0.3 . 1 . . . . . 142 ILE CA . 50393 1 660 . 1 . 1 146 146 ILE CB C 13 37.099 0.3 . 1 . . . . . 142 ILE CB . 50393 1 661 . 1 . 1 146 146 ILE N N 15 116.788 0.3 . 1 . . . . . 142 ILE N . 50393 1 662 . 1 . 1 147 147 ARG H H 1 7.639 0.020 . 1 . . . . . 143 ARG H . 50393 1 663 . 1 . 1 147 147 ARG C C 13 178.135 0.3 . 1 . . . . . 143 ARG C . 50393 1 664 . 1 . 1 147 147 ARG CA C 13 59.512 0.3 . 1 . . . . . 143 ARG CA . 50393 1 665 . 1 . 1 147 147 ARG CB C 13 31.103 0.3 . 1 . . . . . 143 ARG CB . 50393 1 666 . 1 . 1 147 147 ARG N N 15 118.388 0.3 . 1 . . . . . 143 ARG N . 50393 1 667 . 1 . 1 148 148 GLU H H 1 7.525 0.020 . 1 . . . . . 144 GLU H . 50393 1 668 . 1 . 1 148 148 GLU C C 13 178.685 0.3 . 1 . . . . . 144 GLU C . 50393 1 669 . 1 . 1 148 148 GLU CA C 13 55.512 0.3 . 1 . . . . . 144 GLU CA . 50393 1 670 . 1 . 1 148 148 GLU CB C 13 31.352 0.3 . 1 . . . . . 144 GLU CB . 50393 1 671 . 1 . 1 148 148 GLU N N 15 114.035 0.3 . 1 . . . . . 144 GLU N . 50393 1 672 . 1 . 1 149 149 ALA H H 1 8.278 0.020 . 1 . . . . . 145 ALA H . 50393 1 673 . 1 . 1 149 149 ALA C C 13 178.168 0.3 . 1 . . . . . 145 ALA C . 50393 1 674 . 1 . 1 149 149 ALA CA C 13 55.266 0.3 . 1 . . . . . 145 ALA CA . 50393 1 675 . 1 . 1 149 149 ALA CB C 13 18.944 0.3 . 1 . . . . . 145 ALA CB . 50393 1 676 . 1 . 1 149 149 ALA N N 15 123.079 0.3 . 1 . . . . . 145 ALA N . 50393 1 677 . 1 . 1 150 150 LYS H H 1 9.205 0.020 . 1 . . . . . 146 LYS H . 50393 1 678 . 1 . 1 150 150 LYS C C 13 175.292 0.3 . 1 . . . . . 146 LYS C . 50393 1 679 . 1 . 1 150 150 LYS CA C 13 55.423 0.3 . 1 . . . . . 146 LYS CA . 50393 1 680 . 1 . 1 150 150 LYS CB C 13 34.685 0.3 . 1 . . . . . 146 LYS CB . 50393 1 681 . 1 . 1 150 150 LYS N N 15 122.854 0.3 . 1 . . . . . 146 LYS N . 50393 1 682 . 1 . 1 151 151 THR H H 1 7.128 0.020 . 1 . . . . . 147 THR H . 50393 1 683 . 1 . 1 151 151 THR C C 13 171.452 0.3 . 1 . . . . . 147 THR C . 50393 1 684 . 1 . 1 151 151 THR CA C 13 58.014 0.3 . 1 . . . . . 147 THR CA . 50393 1 685 . 1 . 1 151 151 THR CB C 13 70.673 0.3 . 1 . . . . . 147 THR CB . 50393 1 686 . 1 . 1 151 151 THR N N 15 115.892 0.3 . 1 . . . . . 147 THR N . 50393 1 687 . 1 . 1 152 152 ARG H H 1 7.476 0.020 . 1 . . . . . 148 ARG H . 50393 1 688 . 1 . 1 152 152 ARG C C 13 173.818 0.3 . 1 . . . . . 148 ARG C . 50393 1 689 . 1 . 1 152 152 ARG CA C 13 57.281 0.3 . 1 . . . . . 148 ARG CA . 50393 1 690 . 1 . 1 152 152 ARG CB C 13 29.757 0.3 . 1 . . . . . 148 ARG CB . 50393 1 691 . 1 . 1 152 152 ARG N N 15 120.472 0.3 . 1 . . . . . 148 ARG N . 50393 1 692 . 1 . 1 153 153 VAL H H 1 8.765 0.020 . 1 . . . . . 149 VAL H . 50393 1 693 . 1 . 1 153 153 VAL C C 13 175.351 0.3 . 1 . . . . . 149 VAL C . 50393 1 694 . 1 . 1 153 153 VAL CA C 13 61.28 0.3 . 1 . . . . . 149 VAL CA . 50393 1 695 . 1 . 1 153 153 VAL CB C 13 35.388 0.3 . 1 . . . . . 149 VAL CB . 50393 1 696 . 1 . 1 153 153 VAL N N 15 126.579 0.3 . 1 . . . . . 149 VAL N . 50393 1 697 . 1 . 1 154 154 LEU H H 1 9.289 0.020 . 1 . . . . . 150 LEU H . 50393 1 698 . 1 . 1 154 154 LEU C C 13 174.572 0.3 . 1 . . . . . 150 LEU C . 50393 1 699 . 1 . 1 154 154 LEU CA C 13 53.126 0.3 . 1 . . . . . 150 LEU CA . 50393 1 700 . 1 . 1 154 154 LEU CB C 13 41.804 0.3 . 1 . . . . . 150 LEU CB . 50393 1 701 . 1 . 1 154 154 LEU N N 15 129.399 0.3 . 1 . . . . . 150 LEU N . 50393 1 702 . 1 . 1 155 155 VAL H H 1 9.096 0.020 . 1 . . . . . 151 VAL H . 50393 1 703 . 1 . 1 155 155 VAL C C 13 173.711 0.3 . 1 . . . . . 151 VAL C . 50393 1 704 . 1 . 1 155 155 VAL CA C 13 58.612 0.3 . 1 . . . . . 151 VAL CA . 50393 1 705 . 1 . 1 155 155 VAL CB C 13 32.683 0.3 . 1 . . . . . 151 VAL CB . 50393 1 706 . 1 . 1 155 155 VAL N N 15 124.988 0.3 . 1 . . . . . 151 VAL N . 50393 1 707 . 1 . 1 156 156 VAL H H 1 9.01 0.020 . 1 . . . . . 152 VAL H . 50393 1 708 . 1 . 1 156 156 VAL C C 13 175.069 0.3 . 1 . . . . . 152 VAL C . 50393 1 709 . 1 . 1 156 156 VAL CA C 13 60.533 0.3 . 1 . . . . . 152 VAL CA . 50393 1 710 . 1 . 1 156 156 VAL CB C 13 33.371 0.3 . 1 . . . . . 152 VAL CB . 50393 1 711 . 1 . 1 156 156 VAL N N 15 128.802 0.3 . 1 . . . . . 152 VAL N . 50393 1 712 . 1 . 1 157 157 VAL H H 1 9.218 0.020 . 1 . . . . . 153 VAL H . 50393 1 713 . 1 . 1 157 157 VAL C C 13 173.477 0.3 . 1 . . . . . 153 VAL C . 50393 1 714 . 1 . 1 157 157 VAL CA C 13 60.05 0.3 . 1 . . . . . 153 VAL CA . 50393 1 715 . 1 . 1 157 157 VAL CB C 13 34.313 0.3 . 1 . . . . . 153 VAL CB . 50393 1 716 . 1 . 1 157 157 VAL N N 15 122.08 0.3 . 1 . . . . . 153 VAL N . 50393 1 717 . 1 . 1 158 158 ASN H H 1 7.973 0.020 . 1 . . . . . 154 ASN H . 50393 1 718 . 1 . 1 158 158 ASN C C 13 175.439 0.3 . 1 . . . . . 154 ASN C . 50393 1 719 . 1 . 1 158 158 ASN CA C 13 52.937 0.3 . 1 . . . . . 154 ASN CA . 50393 1 720 . 1 . 1 158 158 ASN CB C 13 37.602 0.3 . 1 . . . . . 154 ASN CB . 50393 1 721 . 1 . 1 158 158 ASN N N 15 121.001 0.3 . 1 . . . . . 154 ASN N . 50393 1 722 . 1 . 1 159 159 SER H H 1 7.219 0.020 . 1 . . . . . 155 SER H . 50393 1 723 . 1 . 1 159 159 SER C C 13 174.933 0.3 . 1 . . . . . 155 SER C . 50393 1 724 . 1 . 1 159 159 SER CA C 13 55.549 0.3 . 1 . . . . . 155 SER CA . 50393 1 725 . 1 . 1 159 159 SER CB C 13 64.372 0.3 . 1 . . . . . 155 SER CB . 50393 1 726 . 1 . 1 159 159 SER N N 15 113.782 0.3 . 1 . . . . . 155 SER N . 50393 1 727 . 1 . 1 160 160 GLN H H 1 9.344 0.020 . 1 . . . . . 156 GLN H . 50393 1 728 . 1 . 1 160 160 GLN C C 13 176.946 0.3 . 1 . . . . . 156 GLN C . 50393 1 729 . 1 . 1 160 160 GLN CA C 13 59.997 0.3 . 1 . . . . . 156 GLN CA . 50393 1 730 . 1 . 1 160 160 GLN CB C 13 28.483 0.3 . 1 . . . . . 156 GLN CB . 50393 1 731 . 1 . 1 160 160 GLN N N 15 130.308 0.3 . 1 . . . . . 156 GLN N . 50393 1 732 . 1 . 1 161 161 ASP H H 1 8.342 0.020 . 1 . . . . . 157 ASP H . 50393 1 733 . 1 . 1 161 161 ASP C C 13 178.997 0.3 . 1 . . . . . 157 ASP C . 50393 1 734 . 1 . 1 161 161 ASP CA C 13 58.022 0.3 . 1 . . . . . 157 ASP CA . 50393 1 735 . 1 . 1 161 161 ASP CB C 13 40.747 0.3 . 1 . . . . . 157 ASP CB . 50393 1 736 . 1 . 1 161 161 ASP N N 15 119.174 0.3 . 1 . . . . . 157 ASP N . 50393 1 737 . 1 . 1 162 162 VAL H H 1 7.586 0.020 . 1 . . . . . 158 VAL H . 50393 1 738 . 1 . 1 162 162 VAL C C 13 177.993 0.3 . 1 . . . . . 158 VAL C . 50393 1 739 . 1 . 1 162 162 VAL CA C 13 66.417 0.3 . 1 . . . . . 158 VAL CA . 50393 1 740 . 1 . 1 162 162 VAL CB C 13 32.308 0.3 . 1 . . . . . 158 VAL CB . 50393 1 741 . 1 . 1 162 162 VAL N N 15 121.976 0.3 . 1 . . . . . 158 VAL N . 50393 1 742 . 1 . 1 163 163 TYR H H 1 8.381 0.020 . 1 . . . . . 159 TYR H . 50393 1 743 . 1 . 1 163 163 TYR C C 13 178.401 0.3 . 1 . . . . . 159 TYR C . 50393 1 744 . 1 . 1 163 163 TYR CA C 13 63.766 0.3 . 1 . . . . . 159 TYR CA . 50393 1 745 . 1 . 1 163 163 TYR CB C 13 40.03 0.3 . 1 . . . . . 159 TYR CB . 50393 1 746 . 1 . 1 163 163 TYR N N 15 120.686 0.3 . 1 . . . . . 159 TYR N . 50393 1 747 . 1 . 1 164 164 LYS H H 1 8.762 0.020 . 1 . . . . . 160 LYS H . 50393 1 748 . 1 . 1 164 164 LYS C C 13 177.973 0.3 . 1 . . . . . 160 LYS C . 50393 1 749 . 1 . 1 164 164 LYS CA C 13 60.079 0.3 . 1 . . . . . 160 LYS CA . 50393 1 750 . 1 . 1 164 164 LYS CB C 13 32.371 0.3 . 1 . . . . . 160 LYS CB . 50393 1 751 . 1 . 1 164 164 LYS N N 15 119.014 0.3 . 1 . . . . . 160 LYS N . 50393 1 752 . 1 . 1 165 165 SER H H 1 7.655 0.020 . 1 . . . . . 161 SER H . 50393 1 753 . 1 . 1 165 165 SER C C 13 175.396 0.3 . 1 . . . . . 161 SER C . 50393 1 754 . 1 . 1 165 165 SER CA C 13 61.601 0.3 . 1 . . . . . 161 SER CA . 50393 1 755 . 1 . 1 165 165 SER CB C 13 63.719 0.3 . 1 . . . . . 161 SER CB . 50393 1 756 . 1 . 1 165 165 SER N N 15 113.473 0.3 . 1 . . . . . 161 SER N . 50393 1 757 . 1 . 1 166 166 LEU H H 1 7.315 0.020 . 1 . . . . . 162 LEU H . 50393 1 758 . 1 . 1 166 166 LEU C C 13 176.823 0.3 . 1 . . . . . 162 LEU C . 50393 1 759 . 1 . 1 166 166 LEU CA C 13 55.558 0.3 . 1 . . . . . 162 LEU CA . 50393 1 760 . 1 . 1 166 166 LEU CB C 13 42.304 0.3 . 1 . . . . . 162 LEU CB . 50393 1 761 . 1 . 1 166 166 LEU N N 15 118.991 0.3 . 1 . . . . . 162 LEU N . 50393 1 762 . 1 . 1 167 167 THR H H 1 7.176 0.020 . 1 . . . . . 163 THR H . 50393 1 763 . 1 . 1 167 167 THR C C 13 173.548 0.3 . 1 . . . . . 163 THR C . 50393 1 764 . 1 . 1 167 167 THR CA C 13 61.491 0.3 . 1 . . . . . 163 THR CA . 50393 1 765 . 1 . 1 167 167 THR CB C 13 70.291 0.3 . 1 . . . . . 163 THR CB . 50393 1 766 . 1 . 1 167 167 THR N N 15 106.187 0.3 . 1 . . . . . 163 THR N . 50393 1 767 . 1 . 1 168 168 ILE H H 1 7.103 0.020 . 1 . . . . . 164 ILE H . 50393 1 768 . 1 . 1 168 168 ILE CA C 13 64.225 0.3 . 1 . . . . . 164 ILE CA . 50393 1 769 . 1 . 1 168 168 ILE CB C 13 39.17 0.3 . 1 . . . . . 164 ILE CB . 50393 1 770 . 1 . 1 168 168 ILE N N 15 125.941 0.3 . 1 . . . . . 164 ILE N . 50393 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50393 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'assigned chem shift list 2' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '2D 1H-13C HSQC' . . . 50393 2 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 2 $software_2 . . 50393 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 6 6 LEU H H 1 7.967 0.020 . 1 . . . . . 2 LEU H . 50393 2 2 . 1 . 1 6 6 LEU N N 15 116.538 0.3 . 1 . . . . . 2 LEU N . 50393 2 3 . 1 . 1 7 7 SER H H 1 7.839 0.020 . 1 . . . . . 3 SER H . 50393 2 4 . 1 . 1 7 7 SER N N 15 112.882 0.3 . 1 . . . . . 3 SER N . 50393 2 5 . 1 . 1 8 8 ASN H H 1 7.87 0.020 . 1 . . . . . 4 ASN H . 50393 2 6 . 1 . 1 8 8 ASN N N 15 116.786 0.3 . 1 . . . . . 4 ASN N . 50393 2 7 . 1 . 1 9 9 PHE H H 1 8.018 0.020 . 1 . . . . . 5 PHE H . 50393 2 8 . 1 . 1 9 9 PHE N N 15 117.812 0.3 . 1 . . . . . 5 PHE N . 50393 2 9 . 1 . 1 10 10 GLU H H 1 9.49 0.020 . 1 . . . . . 6 GLU H . 50393 2 10 . 1 . 1 10 10 GLU N N 15 128.852 0.3 . 1 . . . . . 6 GLU N . 50393 2 11 . 1 . 1 11 11 HIS H H 1 8.173 0.020 . 1 . . . . . 7 HIS H . 50393 2 12 . 1 . 1 11 11 HIS N N 15 121.527 0.3 . 1 . . . . . 7 HIS N . 50393 2 13 . 1 . 1 12 12 LYS H H 1 9.224 0.020 . 1 . . . . . 8 LYS H . 50393 2 14 . 1 . 1 12 12 LYS N N 15 119.174 0.3 . 1 . . . . . 8 LYS N . 50393 2 15 . 1 . 1 13 13 VAL H H 1 8.944 0.020 . 1 . . . . . 9 VAL H . 50393 2 16 . 1 . 1 13 13 VAL N N 15 129.229 0.3 . 1 . . . . . 9 VAL N . 50393 2 17 . 1 . 1 14 14 ILE H H 1 8.832 0.020 . 1 . . . . . 10 ILE H . 50393 2 18 . 1 . 1 14 14 ILE N N 15 129.817 0.3 . 1 . . . . . 10 ILE N . 50393 2 19 . 1 . 1 15 15 THR H H 1 8.474 0.020 . 1 . . . . . 11 THR H . 50393 2 20 . 1 . 1 15 15 THR N N 15 110.106 0.3 . 1 . . . . . 11 THR N . 50393 2 21 . 1 . 1 16 16 GLU H H 1 8.959 0.3 . 1 . . . . . 12 GLU H . 50393 2 22 . 1 . 1 16 16 GLU N N 15 116.627 0.3 . 1 . . . . . 12 GLU N . 50393 2 23 . 1 . 1 17 17 CYS H H 1 7.669 0.020 . 1 . . . . . 13 CYS H . 50393 2 24 . 1 . 1 17 17 CYS N N 15 112.713 0.3 . 1 . . . . . 13 CYS N . 50393 2 25 . 1 . 1 18 18 VAL H H 1 7.456 0.020 . 1 . . . . . 14 VAL H . 50393 2 26 . 1 . 1 18 18 VAL N N 15 119.436 0.3 . 1 . . . . . 14 VAL N . 50393 2 27 . 1 . 1 19 19 THR H H 1 8.487 0.020 . 1 . . . . . 15 THR H . 50393 2 28 . 1 . 1 19 19 THR N N 15 127.063 0.3 . 1 . . . . . 15 THR N . 50393 2 29 . 1 . 1 20 20 ILE H H 1 9.133 0.020 . 1 . . . . . 16 ILE H . 50393 2 30 . 1 . 1 20 20 ILE N N 15 126.492 0.3 . 1 . . . . . 16 ILE N . 50393 2 31 . 1 . 1 21 21 VAL H H 1 9.511 0.020 . 1 . . . . . 17 VAL H . 50393 2 32 . 1 . 1 21 21 VAL N N 15 128.056 0.3 . 1 . . . . . 17 VAL N . 50393 2 33 . 1 . 1 22 22 LEU H H 1 8.342 0.020 . 1 . . . . . 18 LEU H . 50393 2 34 . 1 . 1 22 22 LEU N N 15 129.682 0.3 . 1 . . . . . 18 LEU N . 50393 2 35 . 1 . 1 23 23 GLY H H 1 8.612 0.020 . 1 . . . . . 19 GLY H . 50393 2 36 . 1 . 1 23 23 GLY N N 15 114.027 0.3 . 1 . . . . . 19 GLY N . 50393 2 37 . 1 . 1 24 24 ASP H H 1 7.681 0.020 . 1 . . . . . 20 ASP H . 50393 2 38 . 1 . 1 24 24 ASP N N 15 117.682 0.3 . 1 . . . . . 20 ASP N . 50393 2 39 . 1 . 1 26 26 ILE H H 1 8.346 0.020 . 1 . . . . . 22 ILE H . 50393 2 40 . 1 . 1 26 26 ILE N N 15 115.623 0.3 . 1 . . . . . 22 ILE N . 50393 2 41 . 1 . 1 27 27 GLN H H 1 7.235 0.020 . 1 . . . . . 23 GLN H . 50393 2 42 . 1 . 1 27 27 GLN N N 15 118.505 0.3 . 1 . . . . . 23 GLN N . 50393 2 43 . 1 . 1 28 28 VAL H H 1 7.99 0.020 . 1 . . . . . 24 VAL H . 50393 2 44 . 1 . 1 28 28 VAL N N 15 119.461 0.3 . 1 . . . . . 24 VAL N . 50393 2 45 . 1 . 1 29 29 ALA H H 1 8.313 0.020 . 1 . . . . . 25 ALA H . 50393 2 46 . 1 . 1 29 29 ALA N N 15 120.822 0.3 . 1 . . . . . 25 ALA N . 50393 2 47 . 1 . 1 30 30 LYS H H 1 7.533 0.020 . 1 . . . . . 26 LYS H . 50393 2 48 . 1 . 1 30 30 LYS N N 15 115.781 0.3 . 1 . . . . . 26 LYS N . 50393 2 49 . 1 . 1 31 31 CYS H H 1 7.635 0.020 . 1 . . . . . 27 CYS H . 50393 2 50 . 1 . 1 31 31 CYS N N 15 115.156 0.3 . 1 . . . . . 27 CYS N . 50393 2 51 . 1 . 1 32 32 TYR H H 1 7.625 0.020 . 1 . . . . . 28 TYR H . 50393 2 52 . 1 . 1 32 32 TYR N N 15 118.164 0.3 . 1 . . . . . 28 TYR N . 50393 2 53 . 1 . 1 33 33 GLY H H 1 8.729 0.020 . 1 . . . . . 29 GLY H . 50393 2 54 . 1 . 1 33 33 GLY N N 15 112.861 0.3 . 1 . . . . . 29 GLY N . 50393 2 55 . 1 . 1 34 34 GLU H H 1 9.021 0.020 . 1 . . . . . 30 GLU H . 50393 2 56 . 1 . 1 34 34 GLU N N 15 117.606 0.3 . 1 . . . . . 30 GLU N . 50393 2 57 . 1 . 1 35 35 SER H H 1 8.016 0.020 . 1 . . . . . 31 SER H . 50393 2 58 . 1 . 1 35 35 SER N N 15 115.302 0.3 . 1 . . . . . 31 SER N . 50393 2 59 . 1 . 1 36 36 VAL H H 1 7.715 0.020 . 1 . . . . . 32 VAL H . 50393 2 60 . 1 . 1 36 36 VAL N N 15 118.456 0.3 . 1 . . . . . 32 VAL N . 50393 2 61 . 1 . 1 37 37 LEU H H 1 7.47 0.020 . 1 . . . . . 33 LEU H . 50393 2 62 . 1 . 1 37 37 LEU N N 15 128.84 0.3 . 1 . . . . . 33 LEU N . 50393 2 63 . 1 . 1 38 38 VAL H H 1 8.779 0.020 . 1 . . . . . 34 VAL H . 50393 2 64 . 1 . 1 38 38 VAL N N 15 129.279 0.3 . 1 . . . . . 34 VAL N . 50393 2 65 . 1 . 1 43 43 THR H H 1 8.263 0.020 . 1 . . . . . 39 THR H . 50393 2 66 . 1 . 1 43 43 THR N N 15 107.656 0.3 . 1 . . . . . 39 THR N . 50393 2 67 . 1 . 1 44 44 HIS H H 1 7.443 0.020 . 1 . . . . . 40 HIS H . 50393 2 68 . 1 . 1 44 44 HIS N N 15 115.653 0.3 . 1 . . . . . 40 HIS N . 50393 2 69 . 1 . 1 45 45 LEU H H 1 8.096 0.020 . 1 . . . . . 41 LEU H . 50393 2 70 . 1 . 1 45 45 LEU N N 15 114.853 0.3 . 1 . . . . . 41 LEU N . 50393 2 71 . 1 . 1 46 46 LYS H H 1 7.974 0.020 . 1 . . . . . 42 LYS H . 50393 2 72 . 1 . 1 46 46 LYS N N 15 116.523 0.3 . 1 . . . . . 42 LYS N . 50393 2 73 . 1 . 1 48 48 GLY H H 1 8.509 0.020 . 1 . . . . . 44 GLY H . 50393 2 74 . 1 . 1 48 48 GLY N N 15 116.941 0.3 . 1 . . . . . 44 GLY N . 50393 2 75 . 1 . 1 50 50 GLY H H 1 8.63 0.020 . 1 . . . . . 46 GLY H . 50393 2 76 . 1 . 1 50 50 GLY N N 15 112.98 0.3 . 1 . . . . . 46 GLY N . 50393 2 77 . 1 . 1 54 54 ALA H H 1 7.503 0.3 . 1 . . . . . 50 ALA H . 50393 2 78 . 1 . 1 54 54 ALA N N 15 127.828 0.3 . 1 . . . . . 50 ALA N . 50393 2 79 . 1 . 1 55 55 ILE H H 1 9.109 0.020 . 1 . . . . . 51 ILE H . 50393 2 80 . 1 . 1 55 55 ILE N N 15 122.981 0.3 . 1 . . . . . 51 ILE N . 50393 2 81 . 1 . 1 56 56 ASN H H 1 8.449 0.020 . 1 . . . . . 52 ASN H . 50393 2 82 . 1 . 1 56 56 ASN N N 15 117 0.3 . 1 . . . . . 52 ASN N . 50393 2 83 . 1 . 1 57 57 ALA H H 1 8.81 0.020 . 1 . . . . . 53 ALA H . 50393 2 84 . 1 . 1 57 57 ALA N N 15 124.504 0.3 . 1 . . . . . 53 ALA N . 50393 2 85 . 1 . 1 58 58 ALA H H 1 8.314 0.020 . 1 . . . . . 54 ALA H . 50393 2 86 . 1 . 1 58 58 ALA N N 15 122.763 0.3 . 1 . . . . . 54 ALA N . 50393 2 87 . 1 . 1 59 59 SER H H 1 7.825 0.020 . 1 . . . . . 55 SER H . 50393 2 88 . 1 . 1 59 59 SER N N 15 111.779 0.3 . 1 . . . . . 55 SER N . 50393 2 89 . 1 . 1 60 60 LYS H H 1 8.398 0.020 . 1 . . . . . 56 LYS H . 50393 2 90 . 1 . 1 60 60 LYS N N 15 122.051 0.3 . 1 . . . . . 56 LYS N . 50393 2 91 . 1 . 1 61 61 GLY H H 1 7.789 0.020 . 1 . . . . . 57 GLY H . 50393 2 92 . 1 . 1 61 61 GLY N N 15 104.062 0.3 . 1 . . . . . 57 GLY N . 50393 2 93 . 1 . 1 62 62 ALA H H 1 7.727 0.020 . 1 . . . . . 58 ALA H . 50393 2 94 . 1 . 1 62 62 ALA N N 15 125.872 0.3 . 1 . . . . . 58 ALA N . 50393 2 95 . 1 . 1 63 63 VAL H H 1 8.224 0.020 . 1 . . . . . 59 VAL H . 50393 2 96 . 1 . 1 63 63 VAL N N 15 117.706 0.3 . 1 . . . . . 59 VAL N . 50393 2 97 . 1 . 1 64 64 GLN H H 1 8.347 0.020 . 1 . . . . . 60 GLN H . 50393 2 98 . 1 . 1 64 64 GLN N N 15 123.355 0.3 . 1 . . . . . 60 GLN N . 50393 2 99 . 1 . 1 65 65 LYS H H 1 7.601 0.020 . 1 . . . . . 61 LYS H . 50393 2 100 . 1 . 1 65 65 LYS N N 15 120.147 0.3 . 1 . . . . . 61 LYS N . 50393 2 101 . 1 . 1 66 66 GLU H H 1 7.986 0.020 . 1 . . . . . 62 GLU H . 50393 2 102 . 1 . 1 66 66 GLU N N 15 119.881 0.3 . 1 . . . . . 62 GLU N . 50393 2 103 . 1 . 1 67 67 SER H H 1 8.412 0.020 . 1 . . . . . 63 SER H . 50393 2 104 . 1 . 1 67 67 SER N N 15 117.184 0.3 . 1 . . . . . 63 SER N . 50393 2 105 . 1 . 1 68 68 ASP H H 1 8.697 0.020 . 1 . . . . . 64 ASP H . 50393 2 106 . 1 . 1 68 68 ASP N N 15 122.603 0.3 . 1 . . . . . 64 ASP N . 50393 2 107 . 1 . 1 69 69 GLU H H 1 7.716 0.020 . 1 . . . . . 65 GLU H . 50393 2 108 . 1 . 1 69 69 GLU N N 15 119.49 0.3 . 1 . . . . . 65 GLU N . 50393 2 109 . 1 . 1 70 70 TYR H H 1 8.193 0.3 . 1 . . . . . 66 TYR H . 50393 2 110 . 1 . 1 70 70 TYR N N 15 122.743 0.3 . 1 . . . . . 66 TYR N . 50393 2 111 . 1 . 1 71 71 ILE H H 1 8.447 0.020 . 1 . . . . . 67 ILE H . 50393 2 112 . 1 . 1 71 71 ILE N N 15 120.389 0.3 . 1 . . . . . 67 ILE N . 50393 2 113 . 1 . 1 72 72 LEU H H 1 7.973 0.020 . 1 . . . . . 68 LEU H . 50393 2 114 . 1 . 1 72 72 LEU N N 15 121.391 0.3 . 1 . . . . . 68 LEU N . 50393 2 115 . 1 . 1 73 73 ALA H H 1 7.319 0.020 . 1 . . . . . 69 ALA H . 50393 2 116 . 1 . 1 73 73 ALA N N 15 118.951 0.3 . 1 . . . . . 69 ALA N . 50393 2 117 . 1 . 1 74 74 LYS H H 1 8.41 0.020 . 1 . . . . . 70 LYS H . 50393 2 118 . 1 . 1 74 74 LYS N N 15 115.706 0.3 . 1 . . . . . 70 LYS N . 50393 2 119 . 1 . 1 75 75 GLY H H 1 8.087 0.020 . 1 . . . . . 71 GLY H . 50393 2 120 . 1 . 1 75 75 GLY N N 15 110.741 0.3 . 1 . . . . . 71 GLY N . 50393 2 121 . 1 . 1 77 77 LEU H H 1 8.46 0.020 . 1 . . . . . 73 LEU H . 50393 2 122 . 1 . 1 77 77 LEU N N 15 122.827 0.3 . 1 . . . . . 73 LEU N . 50393 2 123 . 1 . 1 78 78 GLN H H 1 8.398 0.020 . 1 . . . . . 74 GLN H . 50393 2 124 . 1 . 1 78 78 GLN N N 15 116.784 0.3 . 1 . . . . . 74 GLN N . 50393 2 125 . 1 . 1 79 79 VAL H H 1 8.195 0.020 . 1 . . . . . 75 VAL H . 50393 2 126 . 1 . 1 79 79 VAL N N 15 120.698 0.3 . 1 . . . . . 75 VAL N . 50393 2 127 . 1 . 1 80 80 GLY H H 1 9.453 0.020 . 1 . . . . . 76 GLY H . 50393 2 128 . 1 . 1 80 80 GLY N N 15 118.67 0.3 . 1 . . . . . 76 GLY N . 50393 2 129 . 1 . 1 81 81 ASP H H 1 7.909 0.020 . 1 . . . . . 77 ASP H . 50393 2 130 . 1 . 1 81 81 ASP N N 15 119.527 0.3 . 1 . . . . . 77 ASP N . 50393 2 131 . 1 . 1 82 82 SER H H 1 7.85 0.020 . 1 . . . . . 78 SER H . 50393 2 132 . 1 . 1 82 82 SER N N 15 107.541 0.3 . 1 . . . . . 78 SER N . 50393 2 133 . 1 . 1 83 83 VAL H H 1 8.866 0.020 . 1 . . . . . 79 VAL H . 50393 2 134 . 1 . 1 83 83 VAL N N 15 117.523 0.3 . 1 . . . . . 79 VAL N . 50393 2 135 . 1 . 1 84 84 LEU H H 1 8.531 0.020 . 1 . . . . . 80 LEU H . 50393 2 136 . 1 . 1 84 84 LEU N N 15 131.852 0.3 . 1 . . . . . 80 LEU N . 50393 2 137 . 1 . 1 85 85 LEU H H 1 9.201 0.020 . 1 . . . . . 81 LEU H . 50393 2 138 . 1 . 1 85 85 LEU N N 15 131.036 0.3 . 1 . . . . . 81 LEU N . 50393 2 139 . 1 . 1 86 86 GLN H H 1 9.941 0.020 . 1 . . . . . 82 GLN H . 50393 2 140 . 1 . 1 86 86 GLN N N 15 121.498 0.3 . 1 . . . . . 82 GLN N . 50393 2 141 . 1 . 1 87 87 GLY H H 1 8.559 0.020 . 1 . . . . . 83 GLY H . 50393 2 142 . 1 . 1 87 87 GLY N N 15 104.426 0.3 . 1 . . . . . 83 GLY N . 50393 2 143 . 1 . 1 88 88 HIS H H 1 7.738 0.020 . 1 . . . . . 84 HIS H . 50393 2 144 . 1 . 1 88 88 HIS N N 15 114.216 0.3 . 1 . . . . . 84 HIS N . 50393 2 145 . 1 . 1 89 89 SER H H 1 8.632 0.020 . 1 . . . . . 85 SER H . 50393 2 146 . 1 . 1 89 89 SER N N 15 108.887 0.3 . 1 . . . . . 85 SER N . 50393 2 147 . 1 . 1 90 90 LEU H H 1 8.51 0.020 . 1 . . . . . 86 LEU H . 50393 2 148 . 1 . 1 90 90 LEU N N 15 122.751 0.3 . 1 . . . . . 86 LEU N . 50393 2 149 . 1 . 1 91 91 ALA H H 1 7.273 0.020 . 1 . . . . . 87 ALA H . 50393 2 150 . 1 . 1 91 91 ALA N N 15 115.651 0.3 . 1 . . . . . 87 ALA N . 50393 2 151 . 1 . 1 92 92 LYS H H 1 8.824 0.020 . 1 . . . . . 88 LYS H . 50393 2 152 . 1 . 1 92 92 LYS N N 15 122.447 0.3 . 1 . . . . . 88 LYS N . 50393 2 153 . 1 . 1 93 93 ASN H H 1 7.439 0.020 . 1 . . . . . 89 ASN H . 50393 2 154 . 1 . 1 93 93 ASN N N 15 108.454 0.3 . 1 . . . . . 89 ASN N . 50393 2 155 . 1 . 1 94 94 ILE H H 1 7.098 0.020 . 1 . . . . . 90 ILE H . 50393 2 156 . 1 . 1 94 94 ILE N N 15 119.699 0.3 . 1 . . . . . 90 ILE N . 50393 2 157 . 1 . 1 95 95 LEU H H 1 8.637 0.020 . 1 . . . . . 91 LEU H . 50393 2 158 . 1 . 1 95 95 LEU N N 15 130.069 0.3 . 1 . . . . . 91 LEU N . 50393 2 159 . 1 . 1 96 96 HIS H H 1 9.117 0.020 . 1 . . . . . 92 HIS H . 50393 2 160 . 1 . 1 96 96 HIS N N 15 129.717 0.3 . 1 . . . . . 92 HIS N . 50393 2 161 . 1 . 1 97 97 VAL H H 1 8.76 0.020 . 1 . . . . . 93 VAL H . 50393 2 162 . 1 . 1 97 97 VAL N N 15 120.153 0.3 . 1 . . . . . 93 VAL N . 50393 2 163 . 1 . 1 98 98 VAL H H 1 7.84 0.020 . 1 . . . . . 94 VAL H . 50393 2 164 . 1 . 1 98 98 VAL N N 15 123.133 0.3 . 1 . . . . . 94 VAL N . 50393 2 165 . 1 . 1 99 99 GLY H H 1 8.749 0.020 . 1 . . . . . 95 GLY H . 50393 2 166 . 1 . 1 99 99 GLY N N 15 115.537 0.3 . 1 . . . . . 95 GLY N . 50393 2 167 . 1 . 1 101 101 ASP H H 1 8.386 0.020 . 1 . . . . . 97 ASP H . 50393 2 168 . 1 . 1 101 101 ASP N N 15 120.056 0.3 . 1 . . . . . 97 ASP N . 50393 2 169 . 1 . 1 102 102 ALA H H 1 9.411 0.020 . 1 . . . . . 98 ALA H . 50393 2 170 . 1 . 1 102 102 ALA N N 15 130.198 0.3 . 1 . . . . . 98 ALA N . 50393 2 171 . 1 . 1 103 103 ARG H H 1 8.493 0.020 . 1 . . . . . 99 ARG H . 50393 2 172 . 1 . 1 103 103 ARG N N 15 119.355 0.3 . 1 . . . . . 99 ARG N . 50393 2 173 . 1 . 1 104 104 ALA H H 1 6.738 0.020 . 1 . . . . . 100 ALA H . 50393 2 174 . 1 . 1 104 104 ALA N N 15 119.059 0.3 . 1 . . . . . 100 ALA N . 50393 2 175 . 1 . 1 105 105 LYS H H 1 7.739 0.020 . 1 . . . . . 101 LYS H . 50393 2 176 . 1 . 1 105 105 LYS N N 15 113.378 0.3 . 1 . . . . . 101 LYS N . 50393 2 177 . 1 . 1 107 107 ASP H H 1 8.292 0.020 . 1 . . . . . 103 ASP H . 50393 2 178 . 1 . 1 107 107 ASP N N 15 120.58 0.3 . 1 . . . . . 103 ASP N . 50393 2 179 . 1 . 1 108 108 VAL H H 1 8.299 0.020 . 1 . . . . . 104 VAL H . 50393 2 180 . 1 . 1 108 108 VAL N N 15 127.579 0.3 . 1 . . . . . 104 VAL N . 50393 2 181 . 1 . 1 109 109 SER H H 1 8.387 0.020 . 1 . . . . . 105 SER H . 50393 2 182 . 1 . 1 109 109 SER N N 15 114.391 0.3 . 1 . . . . . 105 SER N . 50393 2 183 . 1 . 1 110 110 LEU H H 1 7.877 0.020 . 1 . . . . . 106 LEU H . 50393 2 184 . 1 . 1 110 110 LEU N N 15 124.895 0.3 . 1 . . . . . 106 LEU N . 50393 2 185 . 1 . 1 111 111 LEU H H 1 8.242 0.020 . 1 . . . . . 107 LEU H . 50393 2 186 . 1 . 1 111 111 LEU N N 15 120.245 0.3 . 1 . . . . . 107 LEU N . 50393 2 187 . 1 . 1 112 112 SER H H 1 7.71 0.020 . 1 . . . . . 108 SER H . 50393 2 188 . 1 . 1 112 112 SER N N 15 113.778 0.3 . 1 . . . . . 108 SER N . 50393 2 189 . 1 . 1 113 113 LYS H H 1 6.961 0.020 . 1 . . . . . 109 LYS H . 50393 2 190 . 1 . 1 113 113 LYS N N 15 119.749 0.3 . 1 . . . . . 109 LYS N . 50393 2 191 . 1 . 1 114 114 CYS H H 1 7.325 0.020 . 1 . . . . . 110 CYS H . 50393 2 192 . 1 . 1 114 114 CYS N N 15 117.839 0.3 . 1 . . . . . 110 CYS N . 50393 2 193 . 1 . 1 115 115 TYR H H 1 7.798 0.020 . 1 . . . . . 111 TYR H . 50393 2 194 . 1 . 1 115 115 TYR N N 15 113.694 0.3 . 1 . . . . . 111 TYR N . 50393 2 195 . 1 . 1 116 116 LYS H H 1 8.464 0.020 . 1 . . . . . 112 LYS H . 50393 2 196 . 1 . 1 116 116 LYS N N 15 119.838 0.3 . 1 . . . . . 112 LYS N . 50393 2 197 . 1 . 1 117 117 ALA H H 1 7.201 0.020 . 1 . . . . . 113 ALA H . 50393 2 198 . 1 . 1 117 117 ALA N N 15 119.556 0.3 . 1 . . . . . 113 ALA N . 50393 2 199 . 1 . 1 118 118 MET H H 1 7.414 0.020 . 1 . . . . . 114 MET H . 50393 2 200 . 1 . 1 118 118 MET N N 15 113.742 0.3 . 1 . . . . . 114 MET N . 50393 2 201 . 1 . 1 119 119 ASN H H 1 7.118 0.020 . 1 . . . . . 115 ASN H . 50393 2 202 . 1 . 1 119 119 ASN N N 15 111.014 0.3 . 1 . . . . . 115 ASN N . 50393 2 203 . 1 . 1 120 120 ALA H H 1 6.548 0.020 . 1 . . . . . 116 ALA H . 50393 2 204 . 1 . 1 120 120 ALA N N 15 120.034 0.3 . 1 . . . . . 116 ALA N . 50393 2 205 . 1 . 1 121 121 TYR H H 1 7.174 0.020 . 1 . . . . . 117 TYR H . 50393 2 206 . 1 . 1 121 121 TYR N N 15 118.909 0.3 . 1 . . . . . 117 TYR N . 50393 2 207 . 1 . 1 123 123 LEU H H 1 7.48 0.020 . 1 . . . . . 119 LEU H . 50393 2 208 . 1 . 1 123 123 LEU N N 15 118.094 0.3 . 1 . . . . . 119 LEU N . 50393 2 209 . 1 . 1 124 124 VAL H H 1 8.887 0.020 . 1 . . . . . 120 VAL H . 50393 2 210 . 1 . 1 124 124 VAL N N 15 130.259 0.3 . 1 . . . . . 120 VAL N . 50393 2 211 . 1 . 1 125 125 VAL H H 1 8.953 0.020 . 1 . . . . . 121 VAL H . 50393 2 212 . 1 . 1 125 125 VAL N N 15 128.02 0.3 . 1 . . . . . 121 VAL N . 50393 2 213 . 1 . 1 126 126 THR H H 1 9.102 0.020 . 1 . . . . . 122 THR H . 50393 2 214 . 1 . 1 126 126 THR N N 15 121.294 0.3 . 1 . . . . . 122 THR N . 50393 2 215 . 1 . 1 128 128 LEU H H 1 8.759 0.020 . 1 . . . . . 124 LEU H . 50393 2 216 . 1 . 1 128 128 LEU N N 15 117.504 0.3 . 1 . . . . . 124 LEU N . 50393 2 217 . 1 . 1 129 129 VAL H H 1 7.392 0.020 . 1 . . . . . 125 VAL H . 50393 2 218 . 1 . 1 129 129 VAL N N 15 127.807 0.3 . 1 . . . . . 125 VAL N . 50393 2 219 . 1 . 1 130 130 SER H H 1 8.7 0.020 . 1 . . . . . 126 SER H . 50393 2 220 . 1 . 1 130 130 SER N N 15 118.686 0.3 . 1 . . . . . 126 SER N . 50393 2 221 . 1 . 1 131 131 ALA H H 1 7.224 0.020 . 1 . . . . . 127 ALA H . 50393 2 222 . 1 . 1 131 131 ALA N N 15 118.765 0.3 . 1 . . . . . 127 ALA N . 50393 2 223 . 1 . 1 135 135 GLY H H 1 7.689 0.020 . 1 . . . . . 131 GLY H . 50393 2 224 . 1 . 1 135 135 GLY N N 15 102.688 0.3 . 1 . . . . . 131 GLY N . 50393 2 225 . 1 . 1 137 137 LYS H H 1 8.616 0.020 . 1 . . . . . 133 LYS H . 50393 2 226 . 1 . 1 137 137 LYS N N 15 127.074 0.3 . 1 . . . . . 133 LYS N . 50393 2 227 . 1 . 1 139 139 ALA H H 1 8.664 0.020 . 1 . . . . . 135 ALA H . 50393 2 228 . 1 . 1 139 139 ALA N N 15 115.447 0.3 . 1 . . . . . 135 ALA N . 50393 2 229 . 1 . 1 140 140 VAL H H 1 7.286 0.020 . 1 . . . . . 136 VAL H . 50393 2 230 . 1 . 1 140 140 VAL N N 15 118.426 0.3 . 1 . . . . . 136 VAL N . 50393 2 231 . 1 . 1 141 141 SER H H 1 7.37 0.020 . 1 . . . . . 137 SER H . 50393 2 232 . 1 . 1 141 141 SER N N 15 111.636 0.3 . 1 . . . . . 137 SER N . 50393 2 233 . 1 . 1 142 142 PHE H H 1 8.88 0.020 . 1 . . . . . 138 PHE H . 50393 2 234 . 1 . 1 142 142 PHE N N 15 116.792 0.3 . 1 . . . . . 138 PHE N . 50393 2 235 . 1 . 1 143 143 ASP H H 1 7.675 0.020 . 1 . . . . . 139 ASP H . 50393 2 236 . 1 . 1 143 143 ASP N N 15 118.221 0.3 . 1 . . . . . 139 ASP N . 50393 2 237 . 1 . 1 144 144 TYR H H 1 7.695 0.020 . 1 . . . . . 140 TYR H . 50393 2 238 . 1 . 1 144 144 TYR N N 15 115.204 0.3 . 1 . . . . . 140 TYR N . 50393 2 239 . 1 . 1 145 145 LEU H H 1 7.313 0.020 . 1 . . . . . 141 LEU H . 50393 2 240 . 1 . 1 145 145 LEU N N 15 121.84 0.3 . 1 . . . . . 141 LEU N . 50393 2 241 . 1 . 1 146 146 ILE H H 1 8.139 0.020 . 1 . . . . . 142 ILE H . 50393 2 242 . 1 . 1 146 146 ILE N N 15 116.91 0.3 . 1 . . . . . 142 ILE N . 50393 2 243 . 1 . 1 147 147 ARG H H 1 7.593 0.020 . 1 . . . . . 143 ARG H . 50393 2 244 . 1 . 1 147 147 ARG N N 15 118.409 0.3 . 1 . . . . . 143 ARG N . 50393 2 245 . 1 . 1 148 148 GLU H H 1 7.485 0.020 . 1 . . . . . 144 GLU H . 50393 2 246 . 1 . 1 148 148 GLU N N 15 114.027 0.3 . 1 . . . . . 144 GLU N . 50393 2 247 . 1 . 1 149 149 ALA H H 1 8.253 0.020 . 1 . . . . . 145 ALA H . 50393 2 248 . 1 . 1 149 149 ALA N N 15 123.076 0.3 . 1 . . . . . 145 ALA N . 50393 2 249 . 1 . 1 150 150 LYS H H 1 9.162 0.020 . 1 . . . . . 146 LYS H . 50393 2 250 . 1 . 1 150 150 LYS N N 15 123.005 0.3 . 1 . . . . . 146 LYS N . 50393 2 251 . 1 . 1 151 151 THR H H 1 7.107 0.020 . 1 . . . . . 147 THR H . 50393 2 252 . 1 . 1 151 151 THR N N 15 115.65 0.3 . 1 . . . . . 147 THR N . 50393 2 253 . 1 . 1 152 152 ARG H H 1 7.472 0.020 . 1 . . . . . 148 ARG H . 50393 2 254 . 1 . 1 152 152 ARG N N 15 120.449 0.3 . 1 . . . . . 148 ARG N . 50393 2 255 . 1 . 1 153 153 VAL H H 1 8.722 0.020 . 1 . . . . . 149 VAL H . 50393 2 256 . 1 . 1 153 153 VAL N N 15 126.35 0.3 . 1 . . . . . 149 VAL N . 50393 2 257 . 1 . 1 154 154 LEU H H 1 9.256 0.020 . 1 . . . . . 150 LEU H . 50393 2 258 . 1 . 1 154 154 LEU N N 15 129.374 0.3 . 1 . . . . . 150 LEU N . 50393 2 259 . 1 . 1 155 155 VAL H H 1 9.068 0.020 . 1 . . . . . 151 VAL H . 50393 2 260 . 1 . 1 155 155 VAL N N 15 125.1 0.3 . 1 . . . . . 151 VAL N . 50393 2 261 . 1 . 1 156 156 VAL H H 1 8.968 0.020 . 1 . . . . . 152 VAL H . 50393 2 262 . 1 . 1 156 156 VAL N N 15 128.26 0.3 . 1 . . . . . 152 VAL N . 50393 2 263 . 1 . 1 157 157 VAL H H 1 9.154 0.020 . 1 . . . . . 153 VAL H . 50393 2 264 . 1 . 1 157 157 VAL N N 15 122.069 0.3 . 1 . . . . . 153 VAL N . 50393 2 265 . 1 . 1 158 158 ASN H H 1 7.948 0.020 . 1 . . . . . 154 ASN H . 50393 2 266 . 1 . 1 158 158 ASN N N 15 120.163 0.3 . 1 . . . . . 154 ASN N . 50393 2 267 . 1 . 1 159 159 SER H H 1 7.127 0.020 . 1 . . . . . 155 SER H . 50393 2 268 . 1 . 1 159 159 SER N N 15 113.154 0.3 . 1 . . . . . 155 SER N . 50393 2 269 . 1 . 1 160 160 GLN H H 1 9.303 0.020 . 1 . . . . . 156 GLN H . 50393 2 270 . 1 . 1 160 160 GLN N N 15 130.136 0.3 . 1 . . . . . 156 GLN N . 50393 2 271 . 1 . 1 161 161 ASP H H 1 8.304 0.020 . 1 . . . . . 157 ASP H . 50393 2 272 . 1 . 1 161 161 ASP N N 15 118.962 0.3 . 1 . . . . . 157 ASP N . 50393 2 273 . 1 . 1 162 162 VAL H H 1 7.524 0.020 . 1 . . . . . 158 VAL H . 50393 2 274 . 1 . 1 162 162 VAL N N 15 121.676 0.3 . 1 . . . . . 158 VAL N . 50393 2 275 . 1 . 1 163 163 TYR H H 1 8.355 0.020 . 1 . . . . . 159 TYR H . 50393 2 276 . 1 . 1 163 163 TYR N N 15 120.934 0.3 . 1 . . . . . 159 TYR N . 50393 2 277 . 1 . 1 164 164 LYS H H 1 8.741 0.020 . 1 . . . . . 160 LYS H . 50393 2 278 . 1 . 1 164 164 LYS N N 15 119.082 0.3 . 1 . . . . . 160 LYS N . 50393 2 279 . 1 . 1 165 165 SER H H 1 7.613 0.020 . 1 . . . . . 161 SER H . 50393 2 280 . 1 . 1 165 165 SER N N 15 113.434 0.3 . 1 . . . . . 161 SER N . 50393 2 281 . 1 . 1 166 166 LEU H H 1 7.271 0.020 . 1 . . . . . 162 LEU H . 50393 2 282 . 1 . 1 166 166 LEU N N 15 119.034 0.3 . 1 . . . . . 162 LEU N . 50393 2 283 . 1 . 1 167 167 THR H H 1 7.184 0.020 . 1 . . . . . 163 THR H . 50393 2 284 . 1 . 1 167 167 THR N N 15 106.504 0.3 . 1 . . . . . 163 THR N . 50393 2 285 . 1 . 1 168 168 ILE H H 1 7.108 0.020 . 1 . . . . . 164 ILE H . 50393 2 286 . 1 . 1 168 168 ILE N N 15 125.858 0.3 . 1 . . . . . 164 ILE N . 50393 2 stop_ save_