data_50394 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50394 _Entry.Title ; MERS-CoV macro domain with NAD 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 . . . . 50394 2 Chun-Hua Hsu . . . . 50394 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50394 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 292 50394 '1H chemical shifts' 292 50394 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 . 50394 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50393 'MERS-CoV macro domain with ADP-ribose at 298K and 308K' 50394 BMRB 50395 'MERS-CoV macro domain with ATP at 298K and 308K' 50394 BMRB 50396 'MERS-CoV macro domain with ADP at 298K and 308K' 50394 BMRB 50397 'MERS-CoV macro domain with AMP at 298K and 308K' 50394 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50394 _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. . . 50394 1 2 Chao-Cheng Cho C. C. . . 50394 1 3 Yi-Chih Chiu Y. C. . . 50394 1 4 Chia-Yu Chien C. Y. . . 50394 1 5 Yi-Ping Huang Y. P. . . 50394 1 6 Chi-Fon Chang C. F. . . 50394 1 7 Chun-Hua Hsu C. H. . . 50394 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50394 _Assembly.ID 1 _Assembly.Name 'MERS-CoV macro domain with NAD' _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 . . . 50394 1 2 NAD 2 $entity_NAD . . no native no no . . . 50394 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50394 _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 . 50394 1 2 -2 SER . 50394 1 3 -1 HIS . 50394 1 4 0 MET . 50394 1 5 1 PRO . 50394 1 6 2 LEU . 50394 1 7 3 SER . 50394 1 8 4 ASN . 50394 1 9 5 PHE . 50394 1 10 6 GLU . 50394 1 11 7 HIS . 50394 1 12 8 LYS . 50394 1 13 9 VAL . 50394 1 14 10 ILE . 50394 1 15 11 THR . 50394 1 16 12 GLU . 50394 1 17 13 CYS . 50394 1 18 14 VAL . 50394 1 19 15 THR . 50394 1 20 16 ILE . 50394 1 21 17 VAL . 50394 1 22 18 LEU . 50394 1 23 19 GLY . 50394 1 24 20 ASP . 50394 1 25 21 ALA . 50394 1 26 22 ILE . 50394 1 27 23 GLN . 50394 1 28 24 VAL . 50394 1 29 25 ALA . 50394 1 30 26 LYS . 50394 1 31 27 CYS . 50394 1 32 28 TYR . 50394 1 33 29 GLY . 50394 1 34 30 GLU . 50394 1 35 31 SER . 50394 1 36 32 VAL . 50394 1 37 33 LEU . 50394 1 38 34 VAL . 50394 1 39 35 ASN . 50394 1 40 36 ALA . 50394 1 41 37 ALA . 50394 1 42 38 ASN . 50394 1 43 39 THR . 50394 1 44 40 HIS . 50394 1 45 41 LEU . 50394 1 46 42 LYS . 50394 1 47 43 HIS . 50394 1 48 44 GLY . 50394 1 49 45 GLY . 50394 1 50 46 GLY . 50394 1 51 47 ILE . 50394 1 52 48 ALA . 50394 1 53 49 GLY . 50394 1 54 50 ALA . 50394 1 55 51 ILE . 50394 1 56 52 ASN . 50394 1 57 53 ALA . 50394 1 58 54 ALA . 50394 1 59 55 SER . 50394 1 60 56 LYS . 50394 1 61 57 GLY . 50394 1 62 58 ALA . 50394 1 63 59 VAL . 50394 1 64 60 GLN . 50394 1 65 61 LYS . 50394 1 66 62 GLU . 50394 1 67 63 SER . 50394 1 68 64 ASP . 50394 1 69 65 GLU . 50394 1 70 66 TYR . 50394 1 71 67 ILE . 50394 1 72 68 LEU . 50394 1 73 69 ALA . 50394 1 74 70 LYS . 50394 1 75 71 GLY . 50394 1 76 72 PRO . 50394 1 77 73 LEU . 50394 1 78 74 GLN . 50394 1 79 75 VAL . 50394 1 80 76 GLY . 50394 1 81 77 ASP . 50394 1 82 78 SER . 50394 1 83 79 VAL . 50394 1 84 80 LEU . 50394 1 85 81 LEU . 50394 1 86 82 GLN . 50394 1 87 83 GLY . 50394 1 88 84 HIS . 50394 1 89 85 SER . 50394 1 90 86 LEU . 50394 1 91 87 ALA . 50394 1 92 88 LYS . 50394 1 93 89 ASN . 50394 1 94 90 ILE . 50394 1 95 91 LEU . 50394 1 96 92 HIS . 50394 1 97 93 VAL . 50394 1 98 94 VAL . 50394 1 99 95 GLY . 50394 1 100 96 PRO . 50394 1 101 97 ASP . 50394 1 102 98 ALA . 50394 1 103 99 ARG . 50394 1 104 100 ALA . 50394 1 105 101 LYS . 50394 1 106 102 GLN . 50394 1 107 103 ASP . 50394 1 108 104 VAL . 50394 1 109 105 SER . 50394 1 110 106 LEU . 50394 1 111 107 LEU . 50394 1 112 108 SER . 50394 1 113 109 LYS . 50394 1 114 110 CYS . 50394 1 115 111 TYR . 50394 1 116 112 LYS . 50394 1 117 113 ALA . 50394 1 118 114 MET . 50394 1 119 115 ASN . 50394 1 120 116 ALA . 50394 1 121 117 TYR . 50394 1 122 118 PRO . 50394 1 123 119 LEU . 50394 1 124 120 VAL . 50394 1 125 121 VAL . 50394 1 126 122 THR . 50394 1 127 123 PRO . 50394 1 128 124 LEU . 50394 1 129 125 VAL . 50394 1 130 126 SER . 50394 1 131 127 ALA . 50394 1 132 128 GLY . 50394 1 133 129 ILE . 50394 1 134 130 PHE . 50394 1 135 131 GLY . 50394 1 136 132 VAL . 50394 1 137 133 LYS . 50394 1 138 134 PRO . 50394 1 139 135 ALA . 50394 1 140 136 VAL . 50394 1 141 137 SER . 50394 1 142 138 PHE . 50394 1 143 139 ASP . 50394 1 144 140 TYR . 50394 1 145 141 LEU . 50394 1 146 142 ILE . 50394 1 147 143 ARG . 50394 1 148 144 GLU . 50394 1 149 145 ALA . 50394 1 150 146 LYS . 50394 1 151 147 THR . 50394 1 152 148 ARG . 50394 1 153 149 VAL . 50394 1 154 150 LEU . 50394 1 155 151 VAL . 50394 1 156 152 VAL . 50394 1 157 153 VAL . 50394 1 158 154 ASN . 50394 1 159 155 SER . 50394 1 160 156 GLN . 50394 1 161 157 ASP . 50394 1 162 158 VAL . 50394 1 163 159 TYR . 50394 1 164 160 LYS . 50394 1 165 161 SER . 50394 1 166 162 LEU . 50394 1 167 163 THR . 50394 1 168 164 ILE . 50394 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 50394 1 . SER 2 2 50394 1 . HIS 3 3 50394 1 . MET 4 4 50394 1 . PRO 5 5 50394 1 . LEU 6 6 50394 1 . SER 7 7 50394 1 . ASN 8 8 50394 1 . PHE 9 9 50394 1 . GLU 10 10 50394 1 . HIS 11 11 50394 1 . LYS 12 12 50394 1 . VAL 13 13 50394 1 . ILE 14 14 50394 1 . THR 15 15 50394 1 . GLU 16 16 50394 1 . CYS 17 17 50394 1 . VAL 18 18 50394 1 . THR 19 19 50394 1 . ILE 20 20 50394 1 . VAL 21 21 50394 1 . LEU 22 22 50394 1 . GLY 23 23 50394 1 . ASP 24 24 50394 1 . ALA 25 25 50394 1 . ILE 26 26 50394 1 . GLN 27 27 50394 1 . VAL 28 28 50394 1 . ALA 29 29 50394 1 . LYS 30 30 50394 1 . CYS 31 31 50394 1 . TYR 32 32 50394 1 . GLY 33 33 50394 1 . GLU 34 34 50394 1 . SER 35 35 50394 1 . VAL 36 36 50394 1 . LEU 37 37 50394 1 . VAL 38 38 50394 1 . ASN 39 39 50394 1 . ALA 40 40 50394 1 . ALA 41 41 50394 1 . ASN 42 42 50394 1 . THR 43 43 50394 1 . HIS 44 44 50394 1 . LEU 45 45 50394 1 . LYS 46 46 50394 1 . HIS 47 47 50394 1 . GLY 48 48 50394 1 . GLY 49 49 50394 1 . GLY 50 50 50394 1 . ILE 51 51 50394 1 . ALA 52 52 50394 1 . GLY 53 53 50394 1 . ALA 54 54 50394 1 . ILE 55 55 50394 1 . ASN 56 56 50394 1 . ALA 57 57 50394 1 . ALA 58 58 50394 1 . SER 59 59 50394 1 . LYS 60 60 50394 1 . GLY 61 61 50394 1 . ALA 62 62 50394 1 . VAL 63 63 50394 1 . GLN 64 64 50394 1 . LYS 65 65 50394 1 . GLU 66 66 50394 1 . SER 67 67 50394 1 . ASP 68 68 50394 1 . GLU 69 69 50394 1 . TYR 70 70 50394 1 . ILE 71 71 50394 1 . LEU 72 72 50394 1 . ALA 73 73 50394 1 . LYS 74 74 50394 1 . GLY 75 75 50394 1 . PRO 76 76 50394 1 . LEU 77 77 50394 1 . GLN 78 78 50394 1 . VAL 79 79 50394 1 . GLY 80 80 50394 1 . ASP 81 81 50394 1 . SER 82 82 50394 1 . VAL 83 83 50394 1 . LEU 84 84 50394 1 . LEU 85 85 50394 1 . GLN 86 86 50394 1 . GLY 87 87 50394 1 . HIS 88 88 50394 1 . SER 89 89 50394 1 . LEU 90 90 50394 1 . ALA 91 91 50394 1 . LYS 92 92 50394 1 . ASN 93 93 50394 1 . ILE 94 94 50394 1 . LEU 95 95 50394 1 . HIS 96 96 50394 1 . VAL 97 97 50394 1 . VAL 98 98 50394 1 . GLY 99 99 50394 1 . PRO 100 100 50394 1 . ASP 101 101 50394 1 . ALA 102 102 50394 1 . ARG 103 103 50394 1 . ALA 104 104 50394 1 . LYS 105 105 50394 1 . GLN 106 106 50394 1 . ASP 107 107 50394 1 . VAL 108 108 50394 1 . SER 109 109 50394 1 . LEU 110 110 50394 1 . LEU 111 111 50394 1 . SER 112 112 50394 1 . LYS 113 113 50394 1 . CYS 114 114 50394 1 . TYR 115 115 50394 1 . LYS 116 116 50394 1 . ALA 117 117 50394 1 . MET 118 118 50394 1 . ASN 119 119 50394 1 . ALA 120 120 50394 1 . TYR 121 121 50394 1 . PRO 122 122 50394 1 . LEU 123 123 50394 1 . VAL 124 124 50394 1 . VAL 125 125 50394 1 . THR 126 126 50394 1 . PRO 127 127 50394 1 . LEU 128 128 50394 1 . VAL 129 129 50394 1 . SER 130 130 50394 1 . ALA 131 131 50394 1 . GLY 132 132 50394 1 . ILE 133 133 50394 1 . PHE 134 134 50394 1 . GLY 135 135 50394 1 . VAL 136 136 50394 1 . LYS 137 137 50394 1 . PRO 138 138 50394 1 . ALA 139 139 50394 1 . VAL 140 140 50394 1 . SER 141 141 50394 1 . PHE 142 142 50394 1 . ASP 143 143 50394 1 . TYR 144 144 50394 1 . LEU 145 145 50394 1 . ILE 146 146 50394 1 . ARG 147 147 50394 1 . GLU 148 148 50394 1 . ALA 149 149 50394 1 . LYS 150 150 50394 1 . THR 151 151 50394 1 . ARG 152 152 50394 1 . VAL 153 153 50394 1 . LEU 154 154 50394 1 . VAL 155 155 50394 1 . VAL 156 156 50394 1 . VAL 157 157 50394 1 . ASN 158 158 50394 1 . SER 159 159 50394 1 . GLN 160 160 50394 1 . ASP 161 161 50394 1 . VAL 162 162 50394 1 . TYR 163 163 50394 1 . LYS 164 164 50394 1 . SER 165 165 50394 1 . LEU 166 166 50394 1 . THR 167 167 50394 1 . ILE 168 168 50394 1 stop_ save_ save_entity_NAD _Entity.Sf_category entity _Entity.Sf_framecode entity_NAD _Entity.Entry_ID 50394 _Entity.ID 2 _Entity.BMRB_code NAD _Entity.Name entity_NAD _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 NAD _Entity.Nonpolymer_comp_label $chem_comp_NAD _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 663.425 _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 NICOTINAMIDE-ADENINE-DINUCLEOTIDE BMRB 50394 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID NICOTINAMIDE-ADENINE-DINUCLEOTIDE BMRB 50394 2 NAD 'Three letter code' 50394 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 NAD $chem_comp_NAD 50394 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 50394 _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 . . . . . . . . . . . . 50394 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 50394 _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 . . . 50394 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAD _Chem_comp.Entry_ID 50394 _Chem_comp.ID NAD _Chem_comp.Provenance PDB _Chem_comp.Name NICOTINAMIDE-ADENINE-DINUCLEOTIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NAD _Chem_comp.PDB_code NAD _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 NAH _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAD _Chem_comp.Number_atoms_all 71 _Chem_comp.Number_atoms_nh 44 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/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 'C21 H27 N7 O14 P2' _Chem_comp.Formula_weight 663.425 _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 1C1D _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 BAWFJGJZGIEFAR-NNYOXOHSSA-N InChIKey InChI 1.03 50394 NAD ; InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; InChI InChI 1.03 50394 NAD NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 50394 NAD NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 50394 NAD c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 50394 NAD ; c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50394 NAD 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-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50394 NAD 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 PA PA PA AP . P . . S 0 . . . 1 no no . . . . 19.222 . 51.636 . -19.186 . -0.887 -0.813 -0.676 1 . 50394 NAD O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 18.340 . 51.797 . -20.358 . -1.258 0.102 -1.778 2 . 50394 NAD O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 18.885 . 52.533 . -18.051 . -0.249 -2.159 -1.287 3 . 50394 NAD O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 20.682 . 52.134 . -19.596 . -2.200 -1.182 0.180 4 . 50394 NAD C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 21.429 . 51.543 . -20.679 . -3.159 -1.706 -0.741 5 . 50394 NAD C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 22.529 . 52.559 . -20.842 . -4.437 -2.079 0.012 6 . 50394 NAD O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 23.479 . 52.131 . -21.867 . -5.068 -0.893 0.523 7 . 50394 NAD C3B C3B C3B AC3* . C . . S 0 . . . 1 no no . . . . 22.016 . 53.911 . -21.339 . -5.434 -2.754 -0.950 8 . 50394 NAD O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 22.683 . 54.999 . -20.645 . -5.745 -4.078 -0.512 9 . 50394 NAD C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 22.391 . 53.799 . -22.811 . -6.693 -1.850 -0.881 10 . 50394 NAD O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 22.499 . 55.103 . -23.391 . -7.885 -2.638 -0.862 11 . 50394 NAD C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 23.787 . 53.193 . -22.650 . -6.493 -1.116 0.469 12 . 50394 NAD N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 24.232 . 52.627 . -23.888 . -7.216 0.158 0.479 13 . 50394 NAD C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 23.456 . 52.062 . -24.844 . -6.723 1.368 0.089 14 . 50394 NAD N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 24.163 . 51.575 . -25.870 . -7.635 2.286 0.229 15 . 50394 NAD C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 25.468 . 51.899 . -25.524 . -8.768 1.725 0.717 16 . 50394 NAD C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 26.691 . 51.648 . -26.178 . -10.042 2.209 1.059 17 . 50394 NAD N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 26.814 . 51.028 . -27.349 . -10.352 3.550 0.916 18 . 50394 NAD N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 27.815 . 52.074 . -25.559 . -10.942 1.348 1.524 19 . 50394 NAD C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 27.688 . 52.687 . -24.351 . -10.655 0.067 1.663 20 . 50394 NAD N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 26.599 . 52.942 . -23.671 . -9.476 -0.431 1.355 21 . 50394 NAD C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 25.520 . 52.541 . -24.314 . -8.514 0.352 0.878 22 . 50394 NAD O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 19.277 . 50.088 . -18.799 . 0.191 -0.093 0.279 23 . 50394 NAD PN PN PN NP . P . . N 0 . . . 1 no no . . . . 19.601 . 49.476 . -17.337 . 1.204 0.707 -0.683 24 . 50394 NAD O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 18.411 . 49.237 . -16.475 . 0.556 2.042 -1.115 25 . 50394 NAD O2N O2N O2N NO2 . O . . N -1 . . . 1 no no . . . . 20.666 . 50.302 . -16.679 . 1.509 -0.146 -1.934 26 . 50394 NAD O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 20.109 . 48.046 . -17.867 . 2.573 1.007 0.109 27 . 50394 NAD C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 21.466 . 47.904 . -18.399 . 3.469 1.610 -0.827 28 . 50394 NAD C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 21.663 . 46.439 . -18.718 . 4.797 1.921 -0.135 29 . 50394 NAD O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 21.549 . 45.687 . -17.490 . 5.467 0.698 0.241 30 . 50394 NAD C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 20.666 . 45.828 . -19.706 . 5.767 2.618 -1.115 31 . 50394 NAD O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 21.260 . 44.692 . -20.357 . 5.745 4.033 -0.921 32 . 50394 NAD C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 19.642 . 45.251 . -18.741 . 7.154 2.040 -0.746 33 . 50394 NAD O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 18.884 . 44.196 . -19.362 . 8.031 3.082 -0.314 34 . 50394 NAD C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 20.561 . 44.689 . -17.680 . 6.854 1.062 0.411 35 . 50394 NAD N1N N1N N1N NN1 . N . . N 1 . . . 1 yes no . . . . 19.878 . 44.375 . -16.435 . 7.708 -0.125 0.310 36 . 50394 NAD C2N C2N C2N NC2 . C . . N 0 . . . 1 yes no . . . . 19.056 . 45.318 . -15.824 . 8.763 -0.222 1.093 37 . 50394 NAD C3N C3N C3N NC3 . C . . N 0 . . . 1 yes no . . . . 18.413 . 45.064 . -14.544 . 9.601 -1.335 1.017 38 . 50394 NAD C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 17.732 . 46.217 . -13.899 . 10.789 -1.442 1.891 39 . 50394 NAD O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 17.237 . 45.926 . -12.798 . 11.045 -0.553 2.680 40 . 50394 NAD N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 17.658 . 47.471 . -14.438 . 11.588 -2.524 1.813 41 . 50394 NAD C4N C4N C4N NC4 . C . . N 0 . . . 1 yes no . . . . 18.566 . 43.753 . -13.912 . 9.296 -2.352 0.104 42 . 50394 NAD C5N C5N C5N NC5 . C . . N 0 . . . 1 yes no . . . . 19.471 . 42.797 . -14.637 . 8.173 -2.204 -0.690 43 . 50394 NAD C6N C6N C6N NC6 . C . . N 0 . . . 1 yes no . . . . 20.037 . 43.127 . -15.786 . 7.395 -1.067 -0.559 44 . 50394 NAD HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 19.452 . 52.429 . -17.296 . -0.021 -2.726 -0.537 45 . 50394 NAD H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 21.763 . 50.491 . -20.516 . -3.388 -0.954 -1.495 46 . 50394 NAD H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 20.843 . 51.313 . -21.600 . -2.750 -2.594 -1.225 47 . 50394 NAD H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 22.987 . 52.650 . -19.829 . -4.200 -2.755 0.834 48 . 50394 NAD H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 20.935 . 54.127 . -21.169 . -5.033 -2.773 -1.963 49 . 50394 NAD HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 22.364 . 55.839 . -20.953 . -6.415 -4.423 -1.117 50 . 50394 NAD H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 21.676 . 53.232 . -23.452 . -6.711 -1.142 -1.710 51 . 50394 NAD HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 22.732 . 55.033 . -24.309 . -7.951 -3.066 -1.726 52 . 50394 NAD H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 24.553 . 53.917 . -22.287 . -6.815 -1.745 1.299 53 . 50394 NAD H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 22.355 . 52.004 . -24.792 . -5.724 1.540 -0.282 54 . 50394 NAD H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 27.699 . 50.846 . -27.822 . -9.686 4.168 0.576 55 . 50394 NAD H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 26.223 . 51.530 . -28.011 . -11.235 3.872 1.157 56 . 50394 NAD H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 28.607 . 53.029 . -23.846 . -11.416 -0.598 2.045 57 . 50394 NAD H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 21.668 . 48.573 . -19.267 . 3.031 2.533 -1.206 58 . 50394 NAD H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 22.248 . 48.313 . -17.718 . 3.643 0.924 -1.656 59 . 50394 NAD H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 22.665 . 46.381 . -19.202 . 4.629 2.547 0.742 60 . 50394 NAD H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 20.301 . 46.546 . -20.477 . 5.511 2.371 -2.145 61 . 50394 NAD HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 20.641 . 44.312 . -20.970 . 6.367 4.412 -1.557 62 . 50394 NAD H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 18.882 . 45.980 . -18.374 . 7.583 1.507 -1.594 63 . 50394 NAD HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 18.244 . 43.835 . -18.759 . 8.130 3.691 -1.060 64 . 50394 NAD H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 20.992 . 43.714 . -18.006 . 7.003 1.554 1.373 65 . 50394 NAD H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 18.913 . 46.272 . -16.357 . 8.986 0.570 1.791 66 . 50394 NAD H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 18.064 . 47.710 . -15.342 . 12.367 -2.594 2.386 67 . 50394 NAD H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 17.190 . 48.262 . -13.995 . 11.382 -3.235 1.186 68 . 50394 NAD H4N H4N H4N NH4 . H . . N 0 . . . 1 no no . . . . 18.044 . 43.507 . -12.971 . 9.920 -3.229 0.023 69 . 50394 NAD H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 19.738 . 41.780 . -14.302 . 7.906 -2.967 -1.406 70 . 50394 NAD H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 20.665 . 42.331 . -16.219 . 6.518 -0.948 -1.178 71 . 50394 NAD 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 . DOUB PA O1A no N 1 . 50394 NAD 2 . SING PA O2A no N 2 . 50394 NAD 3 . SING PA O5B no N 3 . 50394 NAD 4 . SING PA O3 no N 4 . 50394 NAD 5 . SING O2A HOA2 no N 5 . 50394 NAD 6 . SING O5B C5B no N 6 . 50394 NAD 7 . SING C5B C4B no N 7 . 50394 NAD 8 . SING C5B H51A no N 8 . 50394 NAD 9 . SING C5B H52A no N 9 . 50394 NAD 10 . SING C4B O4B no N 10 . 50394 NAD 11 . SING C4B C3B no N 11 . 50394 NAD 12 . SING C4B H4B no N 12 . 50394 NAD 13 . SING O4B C1B no N 13 . 50394 NAD 14 . SING C3B O3B no N 14 . 50394 NAD 15 . SING C3B C2B no N 15 . 50394 NAD 16 . SING C3B H3B no N 16 . 50394 NAD 17 . SING O3B HO3A no N 17 . 50394 NAD 18 . SING C2B O2B no N 18 . 50394 NAD 19 . SING C2B C1B no N 19 . 50394 NAD 20 . SING C2B H2B no N 20 . 50394 NAD 21 . SING O2B HO2A no N 21 . 50394 NAD 22 . SING C1B N9A no N 22 . 50394 NAD 23 . SING C1B H1B no N 23 . 50394 NAD 24 . SING N9A C8A yes N 24 . 50394 NAD 25 . SING N9A C4A yes N 25 . 50394 NAD 26 . DOUB C8A N7A yes N 26 . 50394 NAD 27 . SING C8A H8A no N 27 . 50394 NAD 28 . SING N7A C5A yes N 28 . 50394 NAD 29 . SING C5A C6A yes N 29 . 50394 NAD 30 . DOUB C5A C4A yes N 30 . 50394 NAD 31 . SING C6A N6A no N 31 . 50394 NAD 32 . DOUB C6A N1A yes N 32 . 50394 NAD 33 . SING N6A H61A no N 33 . 50394 NAD 34 . SING N6A H62A no N 34 . 50394 NAD 35 . SING N1A C2A yes N 35 . 50394 NAD 36 . DOUB C2A N3A yes N 36 . 50394 NAD 37 . SING C2A H2A no N 37 . 50394 NAD 38 . SING N3A C4A yes N 38 . 50394 NAD 39 . SING O3 PN no N 39 . 50394 NAD 40 . DOUB PN O1N no N 40 . 50394 NAD 41 . SING PN O2N no N 41 . 50394 NAD 42 . SING PN O5D no N 42 . 50394 NAD 43 . SING O5D C5D no N 43 . 50394 NAD 44 . SING C5D C4D no N 44 . 50394 NAD 45 . SING C5D H51N no N 45 . 50394 NAD 46 . SING C5D H52N no N 46 . 50394 NAD 47 . SING C4D O4D no N 47 . 50394 NAD 48 . SING C4D C3D no N 48 . 50394 NAD 49 . SING C4D H4D no N 49 . 50394 NAD 50 . SING O4D C1D no N 50 . 50394 NAD 51 . SING C3D O3D no N 51 . 50394 NAD 52 . SING C3D C2D no N 52 . 50394 NAD 53 . SING C3D H3D no N 53 . 50394 NAD 54 . SING O3D HO3N no N 54 . 50394 NAD 55 . SING C2D O2D no N 55 . 50394 NAD 56 . SING C2D C1D no N 56 . 50394 NAD 57 . SING C2D H2D no N 57 . 50394 NAD 58 . SING O2D HO2N no N 58 . 50394 NAD 59 . SING C1D N1N no N 59 . 50394 NAD 60 . SING C1D H1D no N 60 . 50394 NAD 61 . SING N1N C2N yes N 61 . 50394 NAD 62 . DOUB N1N C6N yes N 62 . 50394 NAD 63 . DOUB C2N C3N yes N 63 . 50394 NAD 64 . SING C2N H2N no N 64 . 50394 NAD 65 . SING C3N C7N no N 65 . 50394 NAD 66 . SING C3N C4N yes N 66 . 50394 NAD 67 . DOUB C7N O7N no N 67 . 50394 NAD 68 . SING C7N N7N no N 68 . 50394 NAD 69 . SING N7N H71N no N 69 . 50394 NAD 70 . SING N7N H72N no N 70 . 50394 NAD 71 . DOUB C4N C5N yes N 71 . 50394 NAD 72 . SING C4N H4N no N 72 . 50394 NAD 73 . SING C5N C6N yes N 73 . 50394 NAD 74 . SING C5N H5N no N 74 . 50394 NAD 75 . SING C6N H6N no N 75 . 50394 NAD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50394 _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 . . . . 50394 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50394 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50394 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50394 1 5 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50394 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50394 _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 . . . . 50394 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 50394 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 50394 _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 50394 1 pH 6.5 . pH 50394 1 pressure 1 . atm 50394 1 temperature 298 . K 50394 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 50394 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'sample conditions 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 . M 50394 2 pH 6.5 . pH 50394 2 pressure 1 . atm 50394 2 temperature 308 . K 50394 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50394 _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 . 50394 1 processing . 50394 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50394 _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' . 50394 2 'peak picking' . 50394 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 50394 _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 50394 _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 50394 _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 . . . . . . . . . . . . . . . . . 50394 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 50394 _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 . . . . . 50394 1 N 15 na nitrogen . . . . ppm 0 na indirect 1 . . . . . 50394 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 50394 _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' . . . 50394 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 . . 50394 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 6 6 LEU H H 1 7.97 0.020 . 1 . . . . . 2 LEU H . 50394 1 2 . 1 . 1 6 6 LEU N N 15 116.141 0.3 . 1 . . . . . 2 LEU N . 50394 1 3 . 1 . 1 7 7 SER H H 1 7.747 0.020 . 1 . . . . . 3 SER H . 50394 1 4 . 1 . 1 7 7 SER N N 15 113.636 0.3 . 1 . . . . . 3 SER N . 50394 1 5 . 1 . 1 8 8 ASN H H 1 7.818 0.020 . 1 . . . . . 4 ASN H . 50394 1 6 . 1 . 1 8 8 ASN N N 15 116.669 0.3 . 1 . . . . . 4 ASN N . 50394 1 7 . 1 . 1 9 9 PHE H H 1 7.952 0.020 . 1 . . . . . 5 PHE H . 50394 1 8 . 1 . 1 9 9 PHE N N 15 117.806 0.3 . 1 . . . . . 5 PHE N . 50394 1 9 . 1 . 1 10 10 GLU H H 1 9.402 0.020 . 1 . . . . . 6 GLU H . 50394 1 10 . 1 . 1 10 10 GLU N N 15 128.922 0.3 . 1 . . . . . 6 GLU N . 50394 1 11 . 1 . 1 11 11 HIS H H 1 8.14 0.020 . 1 . . . . . 7 HIS H . 50394 1 12 . 1 . 1 11 11 HIS N N 15 121.621 0.3 . 1 . . . . . 7 HIS N . 50394 1 13 . 1 . 1 12 12 LYS H H 1 9.112 0.020 . 1 . . . . . 8 LYS H . 50394 1 14 . 1 . 1 12 12 LYS N N 15 118.934 0.3 . 1 . . . . . 8 LYS N . 50394 1 15 . 1 . 1 14 14 ILE H H 1 8.785 0.020 . 1 . . . . . 10 ILE H . 50394 1 16 . 1 . 1 14 14 ILE N N 15 129.973 0.3 . 1 . . . . . 10 ILE N . 50394 1 17 . 1 . 1 15 15 THR H H 1 8.395 0.020 . 1 . . . . . 11 THR H . 50394 1 18 . 1 . 1 15 15 THR N N 15 110.059 0.3 . 1 . . . . . 11 THR N . 50394 1 19 . 1 . 1 16 16 GLU H H 1 8.888 0.3 . 1 . . . . . 12 GLU H . 50394 1 20 . 1 . 1 16 16 GLU N N 15 116.48 0.3 . 1 . . . . . 12 GLU N . 50394 1 21 . 1 . 1 17 17 CYS H H 1 7.596 0.020 . 1 . . . . . 13 CYS H . 50394 1 22 . 1 . 1 17 17 CYS N N 15 112.926 0.3 . 1 . . . . . 13 CYS N . 50394 1 23 . 1 . 1 19 19 THR H H 1 8.392 0.020 . 1 . . . . . 15 THR H . 50394 1 24 . 1 . 1 19 19 THR N N 15 126.504 0.3 . 1 . . . . . 15 THR N . 50394 1 25 . 1 . 1 20 20 ILE H H 1 9.006 0.020 . 1 . . . . . 16 ILE H . 50394 1 26 . 1 . 1 20 20 ILE N N 15 126.172 0.3 . 1 . . . . . 16 ILE N . 50394 1 27 . 1 . 1 21 21 VAL H H 1 9.436 0.020 . 1 . . . . . 17 VAL H . 50394 1 28 . 1 . 1 21 21 VAL N N 15 127.855 0.3 . 1 . . . . . 17 VAL N . 50394 1 29 . 1 . 1 22 22 LEU H H 1 8.273 0.020 . 1 . . . . . 18 LEU H . 50394 1 30 . 1 . 1 22 22 LEU N N 15 129.689 0.3 . 1 . . . . . 18 LEU N . 50394 1 31 . 1 . 1 23 23 GLY H H 1 8.428 0.020 . 1 . . . . . 19 GLY H . 50394 1 32 . 1 . 1 23 23 GLY N N 15 113.244 0.3 . 1 . . . . . 19 GLY N . 50394 1 33 . 1 . 1 24 24 ASP H H 1 7.656 0.020 . 1 . . . . . 20 ASP H . 50394 1 34 . 1 . 1 24 24 ASP N N 15 119.148 0.3 . 1 . . . . . 20 ASP N . 50394 1 35 . 1 . 1 26 26 ILE H H 1 7.892 0.020 . 1 . . . . . 22 ILE H . 50394 1 36 . 1 . 1 26 26 ILE N N 15 115.792 0.3 . 1 . . . . . 22 ILE N . 50394 1 37 . 1 . 1 27 27 GLN H H 1 7.374 0.020 . 1 . . . . . 23 GLN H . 50394 1 38 . 1 . 1 27 27 GLN N N 15 119.264 0.3 . 1 . . . . . 23 GLN N . 50394 1 39 . 1 . 1 28 28 VAL H H 1 7.936 0.020 . 1 . . . . . 24 VAL H . 50394 1 40 . 1 . 1 28 28 VAL N N 15 119.613 0.3 . 1 . . . . . 24 VAL N . 50394 1 41 . 1 . 1 29 29 ALA H H 1 8.212 0.020 . 1 . . . . . 25 ALA H . 50394 1 42 . 1 . 1 29 29 ALA N N 15 120.145 0.3 . 1 . . . . . 25 ALA N . 50394 1 43 . 1 . 1 30 30 LYS H H 1 7.519 0.020 . 1 . . . . . 26 LYS H . 50394 1 44 . 1 . 1 30 30 LYS N N 15 115.988 0.3 . 1 . . . . . 26 LYS N . 50394 1 45 . 1 . 1 31 31 CYS H H 1 7.526 0.020 . 1 . . . . . 27 CYS H . 50394 1 46 . 1 . 1 31 31 CYS N N 15 115.049 0.3 . 1 . . . . . 27 CYS N . 50394 1 47 . 1 . 1 32 32 TYR H H 1 7.543 0.020 . 1 . . . . . 28 TYR H . 50394 1 48 . 1 . 1 32 32 TYR N N 15 117.867 0.3 . 1 . . . . . 28 TYR N . 50394 1 49 . 1 . 1 33 33 GLY H H 1 8.73 0.020 . 1 . . . . . 29 GLY H . 50394 1 50 . 1 . 1 33 33 GLY N N 15 113.122 0.3 . 1 . . . . . 29 GLY N . 50394 1 51 . 1 . 1 34 34 GLU H H 1 9.033 0.020 . 1 . . . . . 30 GLU H . 50394 1 52 . 1 . 1 34 34 GLU N N 15 117.561 0.3 . 1 . . . . . 30 GLU N . 50394 1 53 . 1 . 1 35 35 SER H H 1 7.911 0.020 . 1 . . . . . 31 SER H . 50394 1 54 . 1 . 1 35 35 SER N N 15 115.277 0.3 . 1 . . . . . 31 SER N . 50394 1 55 . 1 . 1 36 36 VAL H H 1 7.583 0.020 . 1 . . . . . 32 VAL H . 50394 1 56 . 1 . 1 36 36 VAL N N 15 119.569 0.3 . 1 . . . . . 32 VAL N . 50394 1 57 . 1 . 1 37 37 LEU H H 1 7.37 0.020 . 1 . . . . . 33 LEU H . 50394 1 58 . 1 . 1 37 37 LEU N N 15 128.719 0.3 . 1 . . . . . 33 LEU N . 50394 1 59 . 1 . 1 39 39 ASN H H 1 8.171 0.020 . 1 . . . . . 35 ASN H . 50394 1 60 . 1 . 1 39 39 ASN N N 15 118.938 0.3 . 1 . . . . . 35 ASN N . 50394 1 61 . 1 . 1 40 40 ALA H H 1 6.268 0.020 . 1 . . . . . 36 ALA H . 50394 1 62 . 1 . 1 40 40 ALA N N 15 131.107 0.3 . 1 . . . . . 36 ALA N . 50394 1 63 . 1 . 1 41 41 ALA H H 1 8.217 0.020 . 1 . . . . . 37 ALA H . 50394 1 64 . 1 . 1 41 41 ALA N N 15 128.535 0.3 . 1 . . . . . 37 ALA N . 50394 1 65 . 1 . 1 42 42 ASN H H 1 7.254 0.020 . 1 . . . . . 38 ASN H . 50394 1 66 . 1 . 1 42 42 ASN N N 15 112.653 0.3 . 1 . . . . . 38 ASN N . 50394 1 67 . 1 . 1 43 43 THR H H 1 8.162 0.020 . 1 . . . . . 39 THR H . 50394 1 68 . 1 . 1 43 43 THR N N 15 107.552 0.3 . 1 . . . . . 39 THR N . 50394 1 69 . 1 . 1 44 44 HIS H H 1 7.243 0.020 . 1 . . . . . 40 HIS H . 50394 1 70 . 1 . 1 44 44 HIS N N 15 115.194 0.3 . 1 . . . . . 40 HIS N . 50394 1 71 . 1 . 1 45 45 LEU H H 1 8.022 0.020 . 1 . . . . . 41 LEU H . 50394 1 72 . 1 . 1 45 45 LEU N N 15 114.965 0.3 . 1 . . . . . 41 LEU N . 50394 1 73 . 1 . 1 46 46 LYS H H 1 8.093 0.020 . 1 . . . . . 42 LYS H . 50394 1 74 . 1 . 1 46 46 LYS N N 15 115.9 0.3 . 1 . . . . . 42 LYS N . 50394 1 75 . 1 . 1 48 48 GLY H H 1 7.865 0.020 . 1 . . . . . 44 GLY H . 50394 1 76 . 1 . 1 48 48 GLY N N 15 109.895 0.3 . 1 . . . . . 44 GLY N . 50394 1 77 . 1 . 1 49 49 GLY H H 1 7.906 0.020 . 1 . . . . . 45 GLY H . 50394 1 78 . 1 . 1 49 49 GLY N N 15 108.139 0.3 . 1 . . . . . 45 GLY N . 50394 1 79 . 1 . 1 50 50 GLY H H 1 8.581 0.020 . 1 . . . . . 46 GLY H . 50394 1 80 . 1 . 1 50 50 GLY N N 15 108.372 0.3 . 1 . . . . . 46 GLY N . 50394 1 81 . 1 . 1 51 51 ILE H H 1 8.677 0.020 . 1 . . . . . 47 ILE H . 50394 1 82 . 1 . 1 51 51 ILE N N 15 126.137 0.3 . 1 . . . . . 47 ILE N . 50394 1 83 . 1 . 1 52 52 ALA H H 1 8.494 0.020 . 1 . . . . . 48 ALA H . 50394 1 84 . 1 . 1 52 52 ALA N N 15 127.028 0.3 . 1 . . . . . 48 ALA N . 50394 1 85 . 1 . 1 53 53 GLY H H 1 7.618 0.020 . 1 . . . . . 49 GLY H . 50394 1 86 . 1 . 1 53 53 GLY N N 15 105.498 0.3 . 1 . . . . . 49 GLY N . 50394 1 87 . 1 . 1 54 54 ALA H H 1 7.665 0.3 . 1 . . . . . 50 ALA H . 50394 1 88 . 1 . 1 54 54 ALA N N 15 126.902 0.3 . 1 . . . . . 50 ALA N . 50394 1 89 . 1 . 1 55 55 ILE H H 1 9.01 0.020 . 1 . . . . . 51 ILE H . 50394 1 90 . 1 . 1 55 55 ILE N N 15 122.801 0.3 . 1 . . . . . 51 ILE N . 50394 1 91 . 1 . 1 56 56 ASN H H 1 8.444 0.020 . 1 . . . . . 52 ASN H . 50394 1 92 . 1 . 1 56 56 ASN N N 15 117.269 0.3 . 1 . . . . . 52 ASN N . 50394 1 93 . 1 . 1 57 57 ALA H H 1 8.683 0.020 . 1 . . . . . 53 ALA H . 50394 1 94 . 1 . 1 57 57 ALA N N 15 124.153 0.3 . 1 . . . . . 53 ALA N . 50394 1 95 . 1 . 1 58 58 ALA H H 1 8.264 0.020 . 1 . . . . . 54 ALA H . 50394 1 96 . 1 . 1 58 58 ALA N N 15 123.126 0.3 . 1 . . . . . 54 ALA N . 50394 1 97 . 1 . 1 59 59 SER H H 1 7.746 0.020 . 1 . . . . . 55 SER H . 50394 1 98 . 1 . 1 59 59 SER N N 15 111.579 0.3 . 1 . . . . . 55 SER N . 50394 1 99 . 1 . 1 60 60 LYS H H 1 8.392 0.020 . 1 . . . . . 56 LYS H . 50394 1 100 . 1 . 1 60 60 LYS N N 15 121.76 0.3 . 1 . . . . . 56 LYS N . 50394 1 101 . 1 . 1 61 61 GLY H H 1 7.742 0.020 . 1 . . . . . 57 GLY H . 50394 1 102 . 1 . 1 61 61 GLY N N 15 103.971 0.3 . 1 . . . . . 57 GLY N . 50394 1 103 . 1 . 1 62 62 ALA H H 1 7.662 0.020 . 1 . . . . . 58 ALA H . 50394 1 104 . 1 . 1 62 62 ALA N N 15 125.858 0.3 . 1 . . . . . 58 ALA N . 50394 1 105 . 1 . 1 63 63 VAL H H 1 8.067 0.020 . 1 . . . . . 59 VAL H . 50394 1 106 . 1 . 1 63 63 VAL N N 15 117.702 0.3 . 1 . . . . . 59 VAL N . 50394 1 107 . 1 . 1 64 64 GLN H H 1 8.106 0.020 . 1 . . . . . 60 GLN H . 50394 1 108 . 1 . 1 64 64 GLN N N 15 123.391 0.3 . 1 . . . . . 60 GLN N . 50394 1 109 . 1 . 1 66 66 GLU H H 1 7.812 0.020 . 1 . . . . . 62 GLU H . 50394 1 110 . 1 . 1 66 66 GLU N N 15 119.362 0.3 . 1 . . . . . 62 GLU N . 50394 1 111 . 1 . 1 67 67 SER H H 1 8.295 0.020 . 1 . . . . . 63 SER H . 50394 1 112 . 1 . 1 67 67 SER N N 15 117.364 0.3 . 1 . . . . . 63 SER N . 50394 1 113 . 1 . 1 68 68 ASP H H 1 8.782 0.020 . 1 . . . . . 64 ASP H . 50394 1 114 . 1 . 1 68 68 ASP N N 15 123.032 0.3 . 1 . . . . . 64 ASP N . 50394 1 115 . 1 . 1 70 70 TYR H H 1 8.04 0.3 . 1 . . . . . 66 TYR H . 50394 1 116 . 1 . 1 70 70 TYR N N 15 122.926 0.3 . 1 . . . . . 66 TYR N . 50394 1 117 . 1 . 1 71 71 ILE H H 1 8.512 0.020 . 1 . . . . . 67 ILE H . 50394 1 118 . 1 . 1 71 71 ILE N N 15 120.207 0.3 . 1 . . . . . 67 ILE N . 50394 1 119 . 1 . 1 72 72 LEU H H 1 7.827 0.020 . 1 . . . . . 68 LEU H . 50394 1 120 . 1 . 1 72 72 LEU N N 15 121.278 0.3 . 1 . . . . . 68 LEU N . 50394 1 121 . 1 . 1 73 73 ALA H H 1 7.231 0.020 . 1 . . . . . 69 ALA H . 50394 1 122 . 1 . 1 73 73 ALA N N 15 118.82 0.3 . 1 . . . . . 69 ALA N . 50394 1 123 . 1 . 1 74 74 LYS H H 1 8.361 0.020 . 1 . . . . . 70 LYS H . 50394 1 124 . 1 . 1 74 74 LYS N N 15 115.627 0.3 . 1 . . . . . 70 LYS N . 50394 1 125 . 1 . 1 75 75 GLY H H 1 8.032 0.020 . 1 . . . . . 71 GLY H . 50394 1 126 . 1 . 1 75 75 GLY N N 15 110.675 0.3 . 1 . . . . . 71 GLY N . 50394 1 127 . 1 . 1 77 77 LEU H H 1 8.378 0.020 . 1 . . . . . 73 LEU H . 50394 1 128 . 1 . 1 77 77 LEU N N 15 122.956 0.3 . 1 . . . . . 73 LEU N . 50394 1 129 . 1 . 1 78 78 GLN H H 1 8.365 0.020 . 1 . . . . . 74 GLN H . 50394 1 130 . 1 . 1 78 78 GLN N N 15 116.917 0.3 . 1 . . . . . 74 GLN N . 50394 1 131 . 1 . 1 79 79 VAL H H 1 8.196 0.020 . 1 . . . . . 75 VAL H . 50394 1 132 . 1 . 1 79 79 VAL N N 15 120.649 0.3 . 1 . . . . . 75 VAL N . 50394 1 133 . 1 . 1 80 80 GLY H H 1 9.119 0.020 . 1 . . . . . 76 GLY H . 50394 1 134 . 1 . 1 80 80 GLY N N 15 118.318 0.3 . 1 . . . . . 76 GLY N . 50394 1 135 . 1 . 1 81 81 ASP H H 1 7.871 0.020 . 1 . . . . . 77 ASP H . 50394 1 136 . 1 . 1 81 81 ASP N N 15 119.676 0.3 . 1 . . . . . 77 ASP N . 50394 1 137 . 1 . 1 82 82 SER H H 1 7.826 0.020 . 1 . . . . . 78 SER H . 50394 1 138 . 1 . 1 82 82 SER N N 15 108.087 0.3 . 1 . . . . . 78 SER N . 50394 1 139 . 1 . 1 83 83 VAL H H 1 8.623 0.020 . 1 . . . . . 79 VAL H . 50394 1 140 . 1 . 1 83 83 VAL N N 15 117.226 0.3 . 1 . . . . . 79 VAL N . 50394 1 141 . 1 . 1 84 84 LEU H H 1 8.54 0.020 . 1 . . . . . 80 LEU H . 50394 1 142 . 1 . 1 84 84 LEU N N 15 131.948 0.3 . 1 . . . . . 80 LEU N . 50394 1 143 . 1 . 1 85 85 LEU H H 1 9.135 0.020 . 1 . . . . . 81 LEU H . 50394 1 144 . 1 . 1 85 85 LEU N N 15 131.063 0.3 . 1 . . . . . 81 LEU N . 50394 1 145 . 1 . 1 86 86 GLN H H 1 9.818 0.020 . 1 . . . . . 82 GLN H . 50394 1 146 . 1 . 1 86 86 GLN N N 15 121.371 0.3 . 1 . . . . . 82 GLN N . 50394 1 147 . 1 . 1 87 87 GLY H H 1 8.528 0.020 . 1 . . . . . 83 GLY H . 50394 1 148 . 1 . 1 87 87 GLY N N 15 104.487 0.3 . 1 . . . . . 83 GLY N . 50394 1 149 . 1 . 1 88 88 HIS H H 1 7.648 0.020 . 1 . . . . . 84 HIS H . 50394 1 150 . 1 . 1 88 88 HIS N N 15 114.032 0.3 . 1 . . . . . 84 HIS N . 50394 1 151 . 1 . 1 89 89 SER H H 1 8.577 0.020 . 1 . . . . . 85 SER H . 50394 1 152 . 1 . 1 89 89 SER N N 15 108.728 0.3 . 1 . . . . . 85 SER N . 50394 1 153 . 1 . 1 90 90 LEU H H 1 8.42 0.020 . 1 . . . . . 86 LEU H . 50394 1 154 . 1 . 1 90 90 LEU N N 15 122.637 0.3 . 1 . . . . . 86 LEU N . 50394 1 155 . 1 . 1 91 91 ALA H H 1 7.222 0.020 . 1 . . . . . 87 ALA H . 50394 1 156 . 1 . 1 91 91 ALA N N 15 115.967 0.3 . 1 . . . . . 87 ALA N . 50394 1 157 . 1 . 1 92 92 LYS H H 1 8.771 0.020 . 1 . . . . . 88 LYS H . 50394 1 158 . 1 . 1 92 92 LYS N N 15 122.352 0.3 . 1 . . . . . 88 LYS N . 50394 1 159 . 1 . 1 93 93 ASN H H 1 7.347 0.020 . 1 . . . . . 89 ASN H . 50394 1 160 . 1 . 1 93 93 ASN N N 15 108.286 0.3 . 1 . . . . . 89 ASN N . 50394 1 161 . 1 . 1 94 94 ILE H H 1 7.001 0.020 . 1 . . . . . 90 ILE H . 50394 1 162 . 1 . 1 94 94 ILE N N 15 119.539 0.3 . 1 . . . . . 90 ILE N . 50394 1 163 . 1 . 1 95 95 LEU H H 1 8.535 0.020 . 1 . . . . . 91 LEU H . 50394 1 164 . 1 . 1 95 95 LEU N N 15 129.757 0.3 . 1 . . . . . 91 LEU N . 50394 1 165 . 1 . 1 96 96 HIS H H 1 9.099 0.020 . 1 . . . . . 92 HIS H . 50394 1 166 . 1 . 1 96 96 HIS N N 15 130.036 0.3 . 1 . . . . . 92 HIS N . 50394 1 167 . 1 . 1 97 97 VAL H H 1 8.539 0.020 . 1 . . . . . 93 VAL H . 50394 1 168 . 1 . 1 97 97 VAL N N 15 121.243 0.3 . 1 . . . . . 93 VAL N . 50394 1 169 . 1 . 1 98 98 VAL H H 1 8.107 0.020 . 1 . . . . . 94 VAL H . 50394 1 170 . 1 . 1 98 98 VAL N N 15 126.751 0.3 . 1 . . . . . 94 VAL N . 50394 1 171 . 1 . 1 99 99 GLY H H 1 8.861 0.020 . 1 . . . . . 95 GLY H . 50394 1 172 . 1 . 1 99 99 GLY N N 15 114.549 0.3 . 1 . . . . . 95 GLY N . 50394 1 173 . 1 . 1 101 101 ASP H H 1 8.639 0.020 . 1 . . . . . 97 ASP H . 50394 1 174 . 1 . 1 101 101 ASP N N 15 120.776 0.3 . 1 . . . . . 97 ASP N . 50394 1 175 . 1 . 1 102 102 ALA H H 1 9.355 0.020 . 1 . . . . . 98 ALA H . 50394 1 176 . 1 . 1 102 102 ALA N N 15 130.177 0.3 . 1 . . . . . 98 ALA N . 50394 1 177 . 1 . 1 103 103 ARG H H 1 8.394 0.020 . 1 . . . . . 99 ARG H . 50394 1 178 . 1 . 1 103 103 ARG N N 15 119.383 0.3 . 1 . . . . . 99 ARG N . 50394 1 179 . 1 . 1 104 104 ALA H H 1 6.682 0.020 . 1 . . . . . 100 ALA H . 50394 1 180 . 1 . 1 104 104 ALA N N 15 118.746 0.3 . 1 . . . . . 100 ALA N . 50394 1 181 . 1 . 1 105 105 LYS H H 1 7.682 0.020 . 1 . . . . . 101 LYS H . 50394 1 182 . 1 . 1 105 105 LYS N N 15 113.386 0.3 . 1 . . . . . 101 LYS N . 50394 1 183 . 1 . 1 108 108 VAL H H 1 8.294 0.020 . 1 . . . . . 104 VAL H . 50394 1 184 . 1 . 1 108 108 VAL N N 15 127.949 0.3 . 1 . . . . . 104 VAL N . 50394 1 185 . 1 . 1 109 109 SER H H 1 8.309 0.020 . 1 . . . . . 105 SER H . 50394 1 186 . 1 . 1 109 109 SER N N 15 114.374 0.3 . 1 . . . . . 105 SER N . 50394 1 187 . 1 . 1 110 110 LEU H H 1 7.752 0.020 . 1 . . . . . 106 LEU H . 50394 1 188 . 1 . 1 110 110 LEU N N 15 124.445 0.3 . 1 . . . . . 106 LEU N . 50394 1 189 . 1 . 1 111 111 LEU H H 1 8.21 0.020 . 1 . . . . . 107 LEU H . 50394 1 190 . 1 . 1 111 111 LEU N N 15 119.771 0.3 . 1 . . . . . 107 LEU N . 50394 1 191 . 1 . 1 112 112 SER H H 1 7.61 0.020 . 1 . . . . . 108 SER H . 50394 1 192 . 1 . 1 112 112 SER N N 15 113.661 0.3 . 1 . . . . . 108 SER N . 50394 1 193 . 1 . 1 113 113 LYS H H 1 6.866 0.020 . 1 . . . . . 109 LYS H . 50394 1 194 . 1 . 1 113 113 LYS N N 15 120.047 0.3 . 1 . . . . . 109 LYS N . 50394 1 195 . 1 . 1 114 114 CYS H H 1 7.327 0.020 . 1 . . . . . 110 CYS H . 50394 1 196 . 1 . 1 114 114 CYS N N 15 117.566 0.3 . 1 . . . . . 110 CYS N . 50394 1 197 . 1 . 1 115 115 TYR H H 1 7.756 0.020 . 1 . . . . . 111 TYR H . 50394 1 198 . 1 . 1 115 115 TYR N N 15 113.011 0.3 . 1 . . . . . 111 TYR N . 50394 1 199 . 1 . 1 116 116 LYS H H 1 8.431 0.020 . 1 . . . . . 112 LYS H . 50394 1 200 . 1 . 1 116 116 LYS N N 15 119.816 0.3 . 1 . . . . . 112 LYS N . 50394 1 201 . 1 . 1 117 117 ALA H H 1 7.114 0.020 . 1 . . . . . 113 ALA H . 50394 1 202 . 1 . 1 117 117 ALA N N 15 119.445 0.3 . 1 . . . . . 113 ALA N . 50394 1 203 . 1 . 1 118 118 MET H H 1 7.33 0.020 . 1 . . . . . 114 MET H . 50394 1 204 . 1 . 1 118 118 MET N N 15 113.746 0.3 . 1 . . . . . 114 MET N . 50394 1 205 . 1 . 1 119 119 ASN H H 1 7.035 0.020 . 1 . . . . . 115 ASN H . 50394 1 206 . 1 . 1 119 119 ASN N N 15 110.921 0.3 . 1 . . . . . 115 ASN N . 50394 1 207 . 1 . 1 120 120 ALA H H 1 6.439 0.020 . 1 . . . . . 116 ALA H . 50394 1 208 . 1 . 1 120 120 ALA N N 15 119.904 0.3 . 1 . . . . . 116 ALA N . 50394 1 209 . 1 . 1 121 121 TYR H H 1 7.031 0.020 . 1 . . . . . 117 TYR H . 50394 1 210 . 1 . 1 121 121 TYR N N 15 118.949 0.3 . 1 . . . . . 117 TYR N . 50394 1 211 . 1 . 1 123 123 LEU H H 1 7.357 0.020 . 1 . . . . . 119 LEU H . 50394 1 212 . 1 . 1 123 123 LEU N N 15 118.175 0.3 . 1 . . . . . 119 LEU N . 50394 1 213 . 1 . 1 124 124 VAL H H 1 8.84 0.020 . 1 . . . . . 120 VAL H . 50394 1 214 . 1 . 1 124 124 VAL N N 15 130.244 0.3 . 1 . . . . . 120 VAL N . 50394 1 215 . 1 . 1 125 125 VAL H H 1 8.831 0.020 . 1 . . . . . 121 VAL H . 50394 1 216 . 1 . 1 125 125 VAL N N 15 127.732 0.3 . 1 . . . . . 121 VAL N . 50394 1 217 . 1 . 1 126 126 THR H H 1 9.042 0.020 . 1 . . . . . 122 THR H . 50394 1 218 . 1 . 1 126 126 THR N N 15 121.273 0.3 . 1 . . . . . 122 THR N . 50394 1 219 . 1 . 1 128 128 LEU H H 1 8.651 0.020 . 1 . . . . . 124 LEU H . 50394 1 220 . 1 . 1 128 128 LEU N N 15 117.511 0.3 . 1 . . . . . 124 LEU N . 50394 1 221 . 1 . 1 129 129 VAL H H 1 7.615 0.020 . 1 . . . . . 125 VAL H . 50394 1 222 . 1 . 1 129 129 VAL N N 15 129.395 0.3 . 1 . . . . . 125 VAL N . 50394 1 223 . 1 . 1 130 130 SER H H 1 8.876 0.020 . 1 . . . . . 126 SER H . 50394 1 224 . 1 . 1 130 130 SER N N 15 117.907 0.3 . 1 . . . . . 126 SER N . 50394 1 225 . 1 . 1 131 131 ALA H H 1 7.034 0.020 . 1 . . . . . 127 ALA H . 50394 1 226 . 1 . 1 131 131 ALA N N 15 120.018 0.3 . 1 . . . . . 127 ALA N . 50394 1 227 . 1 . 1 132 132 GLY H H 1 8.581 0.020 . 1 . . . . . 128 GLY H . 50394 1 228 . 1 . 1 132 132 GLY N N 15 111.791 0.3 . 1 . . . . . 128 GLY N . 50394 1 229 . 1 . 1 133 133 ILE H H 1 8.631 0.020 . 1 . . . . . 129 ILE H . 50394 1 230 . 1 . 1 133 133 ILE N N 15 129.459 0.3 . 1 . . . . . 129 ILE N . 50394 1 231 . 1 . 1 134 134 PHE H H 1 7.741 0.020 . 1 . . . . . 130 PHE H . 50394 1 232 . 1 . 1 134 134 PHE N N 15 118.998 0.3 . 1 . . . . . 130 PHE N . 50394 1 233 . 1 . 1 135 135 GLY H H 1 7.782 0.020 . 1 . . . . . 131 GLY H . 50394 1 234 . 1 . 1 135 135 GLY N N 15 102.44 0.3 . 1 . . . . . 131 GLY N . 50394 1 235 . 1 . 1 136 136 VAL H H 1 8.413 0.020 . 1 . . . . . 132 VAL H . 50394 1 236 . 1 . 1 136 136 VAL N N 15 123.599 0.3 . 1 . . . . . 132 VAL N . 50394 1 237 . 1 . 1 137 137 LYS H H 1 8.744 0.020 . 1 . . . . . 133 LYS H . 50394 1 238 . 1 . 1 137 137 LYS N N 15 129.039 0.3 . 1 . . . . . 133 LYS N . 50394 1 239 . 1 . 1 139 139 ALA H H 1 8.642 0.020 . 1 . . . . . 135 ALA H . 50394 1 240 . 1 . 1 139 139 ALA N N 15 115.534 0.3 . 1 . . . . . 135 ALA N . 50394 1 241 . 1 . 1 140 140 VAL H H 1 7.158 0.020 . 1 . . . . . 136 VAL H . 50394 1 242 . 1 . 1 140 140 VAL N N 15 118.117 0.3 . 1 . . . . . 136 VAL N . 50394 1 243 . 1 . 1 141 141 SER H H 1 7.412 0.020 . 1 . . . . . 137 SER H . 50394 1 244 . 1 . 1 141 141 SER N N 15 111.715 0.3 . 1 . . . . . 137 SER N . 50394 1 245 . 1 . 1 142 142 PHE H H 1 8.863 0.020 . 1 . . . . . 138 PHE H . 50394 1 246 . 1 . 1 142 142 PHE N N 15 117.048 0.3 . 1 . . . . . 138 PHE N . 50394 1 247 . 1 . 1 143 143 ASP H H 1 7.62 0.020 . 1 . . . . . 139 ASP H . 50394 1 248 . 1 . 1 143 143 ASP N N 15 118.356 0.3 . 1 . . . . . 139 ASP N . 50394 1 249 . 1 . 1 144 144 TYR H H 1 7.608 0.020 . 1 . . . . . 140 TYR H . 50394 1 250 . 1 . 1 144 144 TYR N N 15 115.341 0.3 . 1 . . . . . 140 TYR N . 50394 1 251 . 1 . 1 145 145 LEU H H 1 7.199 0.020 . 1 . . . . . 141 LEU H . 50394 1 252 . 1 . 1 145 145 LEU N N 15 121.461 0.3 . 1 . . . . . 141 LEU N . 50394 1 253 . 1 . 1 146 146 ILE H H 1 8.077 0.020 . 1 . . . . . 142 ILE H . 50394 1 254 . 1 . 1 146 146 ILE N N 15 117.019 0.3 . 1 . . . . . 142 ILE N . 50394 1 255 . 1 . 1 147 147 ARG H H 1 7.535 0.020 . 1 . . . . . 143 ARG H . 50394 1 256 . 1 . 1 147 147 ARG N N 15 118.186 0.3 . 1 . . . . . 143 ARG N . 50394 1 257 . 1 . 1 148 148 GLU H H 1 7.432 0.020 . 1 . . . . . 144 GLU H . 50394 1 258 . 1 . 1 148 148 GLU N N 15 113.936 0.3 . 1 . . . . . 144 GLU N . 50394 1 259 . 1 . 1 149 149 ALA H H 1 8.288 0.020 . 1 . . . . . 145 ALA H . 50394 1 260 . 1 . 1 149 149 ALA N N 15 122.153 0.3 . 1 . . . . . 145 ALA N . 50394 1 261 . 1 . 1 150 150 LYS H H 1 9.093 0.020 . 1 . . . . . 146 LYS H . 50394 1 262 . 1 . 1 150 150 LYS N N 15 122.576 0.3 . 1 . . . . . 146 LYS N . 50394 1 263 . 1 . 1 151 151 THR H H 1 7.066 0.020 . 1 . . . . . 147 THR H . 50394 1 264 . 1 . 1 151 151 THR N N 15 115.783 0.3 . 1 . . . . . 147 THR N . 50394 1 265 . 1 . 1 152 152 ARG H H 1 7.363 0.020 . 1 . . . . . 148 ARG H . 50394 1 266 . 1 . 1 152 152 ARG N N 15 120.194 0.3 . 1 . . . . . 148 ARG N . 50394 1 267 . 1 . 1 153 153 VAL H H 1 8.719 0.020 . 1 . . . . . 149 VAL H . 50394 1 268 . 1 . 1 153 153 VAL N N 15 126.226 0.3 . 1 . . . . . 149 VAL N . 50394 1 269 . 1 . 1 154 154 LEU H H 1 9.185 0.020 . 1 . . . . . 150 LEU H . 50394 1 270 . 1 . 1 154 154 LEU N N 15 129.217 0.3 . 1 . . . . . 150 LEU N . 50394 1 271 . 1 . 1 155 155 VAL H H 1 8.966 0.020 . 1 . . . . . 151 VAL H . 50394 1 272 . 1 . 1 155 155 VAL N N 15 124.798 0.3 . 1 . . . . . 151 VAL N . 50394 1 273 . 1 . 1 156 156 VAL H H 1 8.882 0.020 . 1 . . . . . 152 VAL H . 50394 1 274 . 1 . 1 156 156 VAL N N 15 127.896 0.3 . 1 . . . . . 152 VAL N . 50394 1 275 . 1 . 1 157 157 VAL H H 1 9.062 0.020 . 1 . . . . . 153 VAL H . 50394 1 276 . 1 . 1 157 157 VAL N N 15 122.812 0.3 . 1 . . . . . 153 VAL N . 50394 1 277 . 1 . 1 158 158 ASN H H 1 8.547 0.020 . 1 . . . . . 154 ASN H . 50394 1 278 . 1 . 1 158 158 ASN N N 15 119.489 0.3 . 1 . . . . . 154 ASN N . 50394 1 279 . 1 . 1 159 159 SER H H 1 7.117 0.020 . 1 . . . . . 155 SER H . 50394 1 280 . 1 . 1 159 159 SER N N 15 112.487 0.3 . 1 . . . . . 155 SER N . 50394 1 281 . 1 . 1 160 160 GLN H H 1 9.274 0.020 . 1 . . . . . 156 GLN H . 50394 1 282 . 1 . 1 160 160 GLN N N 15 129.69 0.3 . 1 . . . . . 156 GLN N . 50394 1 283 . 1 . 1 161 161 ASP H H 1 8.294 0.020 . 1 . . . . . 157 ASP H . 50394 1 284 . 1 . 1 161 161 ASP N N 15 118.871 0.3 . 1 . . . . . 157 ASP N . 50394 1 285 . 1 . 1 162 162 VAL H H 1 7.467 0.020 . 1 . . . . . 158 VAL H . 50394 1 286 . 1 . 1 162 162 VAL N N 15 121.699 0.3 . 1 . . . . . 158 VAL N . 50394 1 287 . 1 . 1 163 163 TYR H H 1 8.239 0.020 . 1 . . . . . 159 TYR H . 50394 1 288 . 1 . 1 163 163 TYR N N 15 120.516 0.3 . 1 . . . . . 159 TYR N . 50394 1 289 . 1 . 1 164 164 LYS H H 1 8.663 0.020 . 1 . . . . . 160 LYS H . 50394 1 290 . 1 . 1 164 164 LYS N N 15 118.74 0.3 . 1 . . . . . 160 LYS N . 50394 1 291 . 1 . 1 165 165 SER H H 1 7.526 0.020 . 1 . . . . . 161 SER H . 50394 1 292 . 1 . 1 165 165 SER N N 15 113.381 0.3 . 1 . . . . . 161 SER N . 50394 1 293 . 1 . 1 166 166 LEU H H 1 7.155 0.020 . 1 . . . . . 162 LEU H . 50394 1 294 . 1 . 1 166 166 LEU N N 15 119.084 0.3 . 1 . . . . . 162 LEU N . 50394 1 295 . 1 . 1 167 167 THR H H 1 7.102 0.020 . 1 . . . . . 163 THR H . 50394 1 296 . 1 . 1 167 167 THR N N 15 106.634 0.3 . 1 . . . . . 163 THR N . 50394 1 297 . 1 . 1 168 168 ILE H H 1 7.037 0.020 . 1 . . . . . 164 ILE H . 50394 1 298 . 1 . 1 168 168 ILE N N 15 125.721 0.3 . 1 . . . . . 164 ILE N . 50394 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 50394 _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 1 '2D 1H-15N HSQC' . . . 50394 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 . . 50394 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 . 50394 2 2 . 1 . 1 6 6 LEU N N 15 116.538 0.3 . 1 . . . . . 2 LEU N . 50394 2 3 . 1 . 1 7 7 SER H H 1 7.841 0.020 . 1 . . . . . 3 SER H . 50394 2 4 . 1 . 1 7 7 SER N N 15 112.918 0.3 . 1 . . . . . 3 SER N . 50394 2 5 . 1 . 1 8 8 ASN H H 1 7.865 0.020 . 1 . . . . . 4 ASN H . 50394 2 6 . 1 . 1 8 8 ASN N N 15 116.821 0.3 . 1 . . . . . 4 ASN N . 50394 2 7 . 1 . 1 9 9 PHE H H 1 8.017 0.020 . 1 . . . . . 5 PHE H . 50394 2 8 . 1 . 1 9 9 PHE N N 15 117.853 0.3 . 1 . . . . . 5 PHE N . 50394 2 9 . 1 . 1 10 10 GLU H H 1 9.492 0.020 . 1 . . . . . 6 GLU H . 50394 2 10 . 1 . 1 10 10 GLU N N 15 128.914 0.3 . 1 . . . . . 6 GLU N . 50394 2 11 . 1 . 1 11 11 HIS H H 1 8.172 0.020 . 1 . . . . . 7 HIS H . 50394 2 12 . 1 . 1 11 11 HIS N N 15 121.555 0.3 . 1 . . . . . 7 HIS N . 50394 2 13 . 1 . 1 12 12 LYS H H 1 9.227 0.020 . 1 . . . . . 8 LYS H . 50394 2 14 . 1 . 1 12 12 LYS N N 15 119.242 0.3 . 1 . . . . . 8 LYS N . 50394 2 15 . 1 . 1 13 13 VAL H H 1 8.945 0.020 . 1 . . . . . 9 VAL H . 50394 2 16 . 1 . 1 13 13 VAL N N 15 129.273 0.3 . 1 . . . . . 9 VAL N . 50394 2 17 . 1 . 1 14 14 ILE H H 1 8.832 0.020 . 1 . . . . . 10 ILE H . 50394 2 18 . 1 . 1 14 14 ILE N N 15 129.867 0.3 . 1 . . . . . 10 ILE N . 50394 2 19 . 1 . 1 15 15 THR H H 1 8.477 0.020 . 1 . . . . . 11 THR H . 50394 2 20 . 1 . 1 15 15 THR N N 15 110.162 0.3 . 1 . . . . . 11 THR N . 50394 2 21 . 1 . 1 16 16 GLU H H 1 8.959 0.3 . 1 . . . . . 12 GLU H . 50394 2 22 . 1 . 1 16 16 GLU N N 15 116.674 0.3 . 1 . . . . . 12 GLU N . 50394 2 23 . 1 . 1 17 17 CYS H H 1 7.673 0.020 . 1 . . . . . 13 CYS H . 50394 2 24 . 1 . 1 17 17 CYS N N 15 112.755 0.3 . 1 . . . . . 13 CYS N . 50394 2 25 . 1 . 1 18 18 VAL H H 1 7.455 0.020 . 1 . . . . . 14 VAL H . 50394 2 26 . 1 . 1 18 18 VAL N N 15 119.478 0.3 . 1 . . . . . 14 VAL N . 50394 2 27 . 1 . 1 19 19 THR H H 1 8.484 0.020 . 1 . . . . . 15 THR H . 50394 2 28 . 1 . 1 19 19 THR N N 15 127.103 0.3 . 1 . . . . . 15 THR N . 50394 2 29 . 1 . 1 20 20 ILE H H 1 9.139 0.020 . 1 . . . . . 16 ILE H . 50394 2 30 . 1 . 1 20 20 ILE N N 15 126.576 0.3 . 1 . . . . . 16 ILE N . 50394 2 31 . 1 . 1 21 21 VAL H H 1 9.513 0.020 . 1 . . . . . 17 VAL H . 50394 2 32 . 1 . 1 21 21 VAL N N 15 128.127 0.3 . 1 . . . . . 17 VAL N . 50394 2 33 . 1 . 1 22 22 LEU H H 1 8.34 0.020 . 1 . . . . . 18 LEU H . 50394 2 34 . 1 . 1 22 22 LEU N N 15 129.685 0.3 . 1 . . . . . 18 LEU N . 50394 2 35 . 1 . 1 23 23 GLY H H 1 8.604 0.020 . 1 . . . . . 19 GLY H . 50394 2 36 . 1 . 1 23 23 GLY N N 15 114.102 0.3 . 1 . . . . . 19 GLY N . 50394 2 37 . 1 . 1 24 24 ASP H H 1 7.673 0.020 . 1 . . . . . 20 ASP H . 50394 2 38 . 1 . 1 24 24 ASP N N 15 117.838 0.3 . 1 . . . . . 20 ASP N . 50394 2 39 . 1 . 1 26 26 ILE H H 1 8.33 0.020 . 1 . . . . . 22 ILE H . 50394 2 40 . 1 . 1 26 26 ILE N N 15 115.735 0.3 . 1 . . . . . 22 ILE N . 50394 2 41 . 1 . 1 27 27 GLN H H 1 7.234 0.020 . 1 . . . . . 23 GLN H . 50394 2 42 . 1 . 1 27 27 GLN N N 15 118.526 0.3 . 1 . . . . . 23 GLN N . 50394 2 43 . 1 . 1 28 28 VAL H H 1 7.99 0.020 . 1 . . . . . 24 VAL H . 50394 2 44 . 1 . 1 28 28 VAL N N 15 119.621 0.3 . 1 . . . . . 24 VAL N . 50394 2 45 . 1 . 1 29 29 ALA H H 1 8.307 0.020 . 1 . . . . . 25 ALA H . 50394 2 46 . 1 . 1 29 29 ALA N N 15 120.763 0.3 . 1 . . . . . 25 ALA N . 50394 2 47 . 1 . 1 30 30 LYS H H 1 7.535 0.020 . 1 . . . . . 26 LYS H . 50394 2 48 . 1 . 1 30 30 LYS N N 15 115.785 0.3 . 1 . . . . . 26 LYS N . 50394 2 49 . 1 . 1 31 31 CYS H H 1 7.634 0.020 . 1 . . . . . 27 CYS H . 50394 2 50 . 1 . 1 31 31 CYS N N 15 115.17 0.3 . 1 . . . . . 27 CYS N . 50394 2 51 . 1 . 1 32 32 TYR H H 1 7.624 0.020 . 1 . . . . . 28 TYR H . 50394 2 52 . 1 . 1 32 32 TYR N N 15 118.242 0.3 . 1 . . . . . 28 TYR N . 50394 2 53 . 1 . 1 33 33 GLY H H 1 8.728 0.020 . 1 . . . . . 29 GLY H . 50394 2 54 . 1 . 1 33 33 GLY N N 15 112.881 0.3 . 1 . . . . . 29 GLY N . 50394 2 55 . 1 . 1 34 34 GLU H H 1 9.019 0.020 . 1 . . . . . 30 GLU H . 50394 2 56 . 1 . 1 34 34 GLU N N 15 117.628 0.3 . 1 . . . . . 30 GLU N . 50394 2 57 . 1 . 1 35 35 SER H H 1 8.018 0.020 . 1 . . . . . 31 SER H . 50394 2 58 . 1 . 1 35 35 SER N N 15 115.338 0.3 . 1 . . . . . 31 SER N . 50394 2 59 . 1 . 1 36 36 VAL H H 1 7.718 0.020 . 1 . . . . . 32 VAL H . 50394 2 60 . 1 . 1 36 36 VAL N N 15 118.496 0.3 . 1 . . . . . 32 VAL N . 50394 2 61 . 1 . 1 37 37 LEU H H 1 7.472 0.020 . 1 . . . . . 33 LEU H . 50394 2 62 . 1 . 1 37 37 LEU N N 15 128.868 0.3 . 1 . . . . . 33 LEU N . 50394 2 63 . 1 . 1 38 38 VAL H H 1 8.797 0.020 . 1 . . . . . 34 VAL H . 50394 2 64 . 1 . 1 38 38 VAL N N 15 129.338 0.3 . 1 . . . . . 34 VAL N . 50394 2 65 . 1 . 1 43 43 THR H H 1 8.267 0.020 . 1 . . . . . 39 THR H . 50394 2 66 . 1 . 1 43 43 THR N N 15 107.718 0.3 . 1 . . . . . 39 THR N . 50394 2 67 . 1 . 1 44 44 HIS H H 1 7.444 0.020 . 1 . . . . . 40 HIS H . 50394 2 68 . 1 . 1 44 44 HIS N N 15 115.728 0.3 . 1 . . . . . 40 HIS N . 50394 2 69 . 1 . 1 45 45 LEU H H 1 8.095 0.020 . 1 . . . . . 41 LEU H . 50394 2 70 . 1 . 1 45 45 LEU N N 15 114.88 0.3 . 1 . . . . . 41 LEU N . 50394 2 71 . 1 . 1 46 46 LYS H H 1 7.974 0.020 . 1 . . . . . 42 LYS H . 50394 2 72 . 1 . 1 46 46 LYS N N 15 116.561 0.3 . 1 . . . . . 42 LYS N . 50394 2 73 . 1 . 1 48 48 GLY H H 1 8.514 0.020 . 1 . . . . . 44 GLY H . 50394 2 74 . 1 . 1 48 48 GLY N N 15 116.934 0.3 . 1 . . . . . 44 GLY N . 50394 2 75 . 1 . 1 50 50 GLY H H 1 8.633 0.020 . 1 . . . . . 46 GLY H . 50394 2 76 . 1 . 1 50 50 GLY N N 15 112.937 0.3 . 1 . . . . . 46 GLY N . 50394 2 77 . 1 . 1 54 54 ALA H H 1 7.487 0.3 . 1 . . . . . 50 ALA H . 50394 2 78 . 1 . 1 54 54 ALA N N 15 127.904 0.3 . 1 . . . . . 50 ALA N . 50394 2 79 . 1 . 1 55 55 ILE H H 1 9.092 0.020 . 1 . . . . . 51 ILE H . 50394 2 80 . 1 . 1 55 55 ILE N N 15 123.009 0.3 . 1 . . . . . 51 ILE N . 50394 2 81 . 1 . 1 56 56 ASN H H 1 8.455 0.020 . 1 . . . . . 52 ASN H . 50394 2 82 . 1 . 1 56 56 ASN N N 15 117.073 0.3 . 1 . . . . . 52 ASN N . 50394 2 83 . 1 . 1 57 57 ALA H H 1 8.818 0.020 . 1 . . . . . 53 ALA H . 50394 2 84 . 1 . 1 57 57 ALA N N 15 124.572 0.3 . 1 . . . . . 53 ALA N . 50394 2 85 . 1 . 1 58 58 ALA H H 1 8.314 0.020 . 1 . . . . . 54 ALA H . 50394 2 86 . 1 . 1 58 58 ALA N N 15 122.754 0.3 . 1 . . . . . 54 ALA N . 50394 2 87 . 1 . 1 59 59 SER H H 1 7.826 0.020 . 1 . . . . . 55 SER H . 50394 2 88 . 1 . 1 59 59 SER N N 15 111.873 0.3 . 1 . . . . . 55 SER N . 50394 2 89 . 1 . 1 60 60 LYS H H 1 8.4 0.020 . 1 . . . . . 56 LYS H . 50394 2 90 . 1 . 1 60 60 LYS N N 15 122.072 0.3 . 1 . . . . . 56 LYS N . 50394 2 91 . 1 . 1 61 61 GLY H H 1 7.789 0.020 . 1 . . . . . 57 GLY H . 50394 2 92 . 1 . 1 61 61 GLY N N 15 104.067 0.3 . 1 . . . . . 57 GLY N . 50394 2 93 . 1 . 1 62 62 ALA H H 1 7.723 0.020 . 1 . . . . . 58 ALA H . 50394 2 94 . 1 . 1 62 62 ALA N N 15 125.92 0.3 . 1 . . . . . 58 ALA N . 50394 2 95 . 1 . 1 63 63 VAL H H 1 8.218 0.020 . 1 . . . . . 59 VAL H . 50394 2 96 . 1 . 1 63 63 VAL N N 15 117.641 0.3 . 1 . . . . . 59 VAL N . 50394 2 97 . 1 . 1 64 64 GLN H H 1 8.344 0.020 . 1 . . . . . 60 GLN H . 50394 2 98 . 1 . 1 64 64 GLN N N 15 123.415 0.3 . 1 . . . . . 60 GLN N . 50394 2 99 . 1 . 1 65 65 LYS H H 1 7.595 0.020 . 1 . . . . . 61 LYS H . 50394 2 100 . 1 . 1 65 65 LYS N N 15 120.179 0.3 . 1 . . . . . 61 LYS N . 50394 2 101 . 1 . 1 66 66 GLU H H 1 7.994 0.020 . 1 . . . . . 62 GLU H . 50394 2 102 . 1 . 1 66 66 GLU N N 15 120.141 0.3 . 1 . . . . . 62 GLU N . 50394 2 103 . 1 . 1 67 67 SER H H 1 8.397 0.020 . 1 . . . . . 63 SER H . 50394 2 104 . 1 . 1 67 67 SER N N 15 117.307 0.3 . 1 . . . . . 63 SER N . 50394 2 105 . 1 . 1 68 68 ASP H H 1 8.707 0.020 . 1 . . . . . 64 ASP H . 50394 2 106 . 1 . 1 68 68 ASP N N 15 122.649 0.3 . 1 . . . . . 64 ASP N . 50394 2 107 . 1 . 1 69 69 GLU H H 1 7.715 0.020 . 1 . . . . . 65 GLU H . 50394 2 108 . 1 . 1 69 69 GLU N N 15 119.58 0.3 . 1 . . . . . 65 GLU N . 50394 2 109 . 1 . 1 70 70 TYR H H 1 8.196 0.3 . 1 . . . . . 66 TYR H . 50394 2 110 . 1 . 1 70 70 TYR N N 15 122.829 0.3 . 1 . . . . . 66 TYR N . 50394 2 111 . 1 . 1 71 71 ILE H H 1 8.413 0.020 . 1 . . . . . 67 ILE H . 50394 2 112 . 1 . 1 71 71 ILE N N 15 120.111 0.3 . 1 . . . . . 67 ILE N . 50394 2 113 . 1 . 1 72 72 LEU H H 1 7.975 0.020 . 1 . . . . . 68 LEU H . 50394 2 114 . 1 . 1 72 72 LEU N N 15 121.419 0.3 . 1 . . . . . 68 LEU N . 50394 2 115 . 1 . 1 73 73 ALA H H 1 7.318 0.020 . 1 . . . . . 69 ALA H . 50394 2 116 . 1 . 1 73 73 ALA N N 15 118.985 0.3 . 1 . . . . . 69 ALA N . 50394 2 117 . 1 . 1 74 74 LYS H H 1 8.411 0.020 . 1 . . . . . 70 LYS H . 50394 2 118 . 1 . 1 74 74 LYS N N 15 115.731 0.3 . 1 . . . . . 70 LYS N . 50394 2 119 . 1 . 1 75 75 GLY H H 1 8.084 0.020 . 1 . . . . . 71 GLY H . 50394 2 120 . 1 . 1 75 75 GLY N N 15 110.78 0.3 . 1 . . . . . 71 GLY N . 50394 2 121 . 1 . 1 77 77 LEU H H 1 8.461 0.020 . 1 . . . . . 73 LEU H . 50394 2 122 . 1 . 1 77 77 LEU N N 15 122.856 0.3 . 1 . . . . . 73 LEU N . 50394 2 123 . 1 . 1 78 78 GLN H H 1 8.396 0.020 . 1 . . . . . 74 GLN H . 50394 2 124 . 1 . 1 78 78 GLN N N 15 116.773 0.3 . 1 . . . . . 74 GLN N . 50394 2 125 . 1 . 1 79 79 VAL H H 1 8.194 0.020 . 1 . . . . . 75 VAL H . 50394 2 126 . 1 . 1 79 79 VAL N N 15 120.748 0.3 . 1 . . . . . 75 VAL N . 50394 2 127 . 1 . 1 80 80 GLY H H 1 9.45 0.020 . 1 . . . . . 76 GLY H . 50394 2 128 . 1 . 1 80 80 GLY N N 15 118.635 0.3 . 1 . . . . . 76 GLY N . 50394 2 129 . 1 . 1 81 81 ASP H H 1 7.907 0.020 . 1 . . . . . 77 ASP H . 50394 2 130 . 1 . 1 81 81 ASP N N 15 119.537 0.3 . 1 . . . . . 77 ASP N . 50394 2 131 . 1 . 1 82 82 SER H H 1 7.849 0.020 . 1 . . . . . 78 SER H . 50394 2 132 . 1 . 1 82 82 SER N N 15 107.54 0.3 . 1 . . . . . 78 SER N . 50394 2 133 . 1 . 1 83 83 VAL H H 1 8.862 0.020 . 1 . . . . . 79 VAL H . 50394 2 134 . 1 . 1 83 83 VAL N N 15 117.525 0.3 . 1 . . . . . 79 VAL N . 50394 2 135 . 1 . 1 84 84 LEU H H 1 8.53 0.020 . 1 . . . . . 80 LEU H . 50394 2 136 . 1 . 1 84 84 LEU N N 15 131.874 0.3 . 1 . . . . . 80 LEU N . 50394 2 137 . 1 . 1 85 85 LEU H H 1 9.201 0.020 . 1 . . . . . 81 LEU H . 50394 2 138 . 1 . 1 85 85 LEU N N 15 131.048 0.3 . 1 . . . . . 81 LEU N . 50394 2 139 . 1 . 1 86 86 GLN H H 1 9.944 0.020 . 1 . . . . . 82 GLN H . 50394 2 140 . 1 . 1 86 86 GLN N N 15 121.55 0.3 . 1 . . . . . 82 GLN N . 50394 2 141 . 1 . 1 87 87 GLY H H 1 8.556 0.020 . 1 . . . . . 83 GLY H . 50394 2 142 . 1 . 1 87 87 GLY N N 15 104.456 0.3 . 1 . . . . . 83 GLY N . 50394 2 143 . 1 . 1 88 88 HIS H H 1 7.735 0.020 . 1 . . . . . 84 HIS H . 50394 2 144 . 1 . 1 88 88 HIS N N 15 114.251 0.3 . 1 . . . . . 84 HIS N . 50394 2 145 . 1 . 1 89 89 SER H H 1 8.631 0.020 . 1 . . . . . 85 SER H . 50394 2 146 . 1 . 1 89 89 SER N N 15 108.922 0.3 . 1 . . . . . 85 SER N . 50394 2 147 . 1 . 1 90 90 LEU H H 1 8.509 0.020 . 1 . . . . . 86 LEU H . 50394 2 148 . 1 . 1 90 90 LEU N N 15 122.804 0.3 . 1 . . . . . 86 LEU N . 50394 2 149 . 1 . 1 91 91 ALA H H 1 7.271 0.020 . 1 . . . . . 87 ALA H . 50394 2 150 . 1 . 1 91 91 ALA N N 15 115.672 0.3 . 1 . . . . . 87 ALA N . 50394 2 151 . 1 . 1 92 92 LYS H H 1 8.824 0.020 . 1 . . . . . 88 LYS H . 50394 2 152 . 1 . 1 92 92 LYS N N 15 122.498 0.3 . 1 . . . . . 88 LYS N . 50394 2 153 . 1 . 1 93 93 ASN H H 1 7.439 0.020 . 1 . . . . . 89 ASN H . 50394 2 154 . 1 . 1 93 93 ASN N N 15 108.499 0.3 . 1 . . . . . 89 ASN N . 50394 2 155 . 1 . 1 94 94 ILE H H 1 7.098 0.020 . 1 . . . . . 90 ILE H . 50394 2 156 . 1 . 1 94 94 ILE N N 15 119.729 0.3 . 1 . . . . . 90 ILE N . 50394 2 157 . 1 . 1 95 95 LEU H H 1 8.637 0.020 . 1 . . . . . 91 LEU H . 50394 2 158 . 1 . 1 95 95 LEU N N 15 130.127 0.3 . 1 . . . . . 91 LEU N . 50394 2 159 . 1 . 1 96 96 HIS H H 1 9.114 0.020 . 1 . . . . . 92 HIS H . 50394 2 160 . 1 . 1 96 96 HIS N N 15 129.733 0.3 . 1 . . . . . 92 HIS N . 50394 2 161 . 1 . 1 97 97 VAL H H 1 8.765 0.020 . 1 . . . . . 93 VAL H . 50394 2 162 . 1 . 1 97 97 VAL N N 15 120.165 0.3 . 1 . . . . . 93 VAL N . 50394 2 163 . 1 . 1 98 98 VAL H H 1 7.86 0.020 . 1 . . . . . 94 VAL H . 50394 2 164 . 1 . 1 98 98 VAL N N 15 123.453 0.3 . 1 . . . . . 94 VAL N . 50394 2 165 . 1 . 1 99 99 GLY H H 1 8.747 0.020 . 1 . . . . . 95 GLY H . 50394 2 166 . 1 . 1 99 99 GLY N N 15 115.549 0.3 . 1 . . . . . 95 GLY N . 50394 2 167 . 1 . 1 101 101 ASP H H 1 8.374 0.020 . 1 . . . . . 97 ASP H . 50394 2 168 . 1 . 1 101 101 ASP N N 15 120.115 0.3 . 1 . . . . . 97 ASP N . 50394 2 169 . 1 . 1 102 102 ALA H H 1 9.42 0.020 . 1 . . . . . 98 ALA H . 50394 2 170 . 1 . 1 102 102 ALA N N 15 130.237 0.3 . 1 . . . . . 98 ALA N . 50394 2 171 . 1 . 1 103 103 ARG H H 1 8.492 0.020 . 1 . . . . . 99 ARG H . 50394 2 172 . 1 . 1 103 103 ARG N N 15 119.396 0.3 . 1 . . . . . 99 ARG N . 50394 2 173 . 1 . 1 104 104 ALA H H 1 6.738 0.020 . 1 . . . . . 100 ALA H . 50394 2 174 . 1 . 1 104 104 ALA N N 15 119.083 0.3 . 1 . . . . . 100 ALA N . 50394 2 175 . 1 . 1 105 105 LYS H H 1 7.736 0.020 . 1 . . . . . 101 LYS H . 50394 2 176 . 1 . 1 105 105 LYS N N 15 113.401 0.3 . 1 . . . . . 101 LYS N . 50394 2 177 . 1 . 1 107 107 ASP H H 1 8.286 0.020 . 1 . . . . . 103 ASP H . 50394 2 178 . 1 . 1 107 107 ASP N N 15 120.436 0.3 . 1 . . . . . 103 ASP N . 50394 2 179 . 1 . 1 108 108 VAL H H 1 8.298 0.020 . 1 . . . . . 104 VAL H . 50394 2 180 . 1 . 1 108 108 VAL N N 15 127.643 0.3 . 1 . . . . . 104 VAL N . 50394 2 181 . 1 . 1 109 109 SER H H 1 8.386 0.020 . 1 . . . . . 105 SER H . 50394 2 182 . 1 . 1 109 109 SER N N 15 114.394 0.3 . 1 . . . . . 105 SER N . 50394 2 183 . 1 . 1 110 110 LEU H H 1 7.882 0.020 . 1 . . . . . 106 LEU H . 50394 2 184 . 1 . 1 110 110 LEU N N 15 124.975 0.3 . 1 . . . . . 106 LEU N . 50394 2 185 . 1 . 1 111 111 LEU H H 1 8.24 0.020 . 1 . . . . . 107 LEU H . 50394 2 186 . 1 . 1 111 111 LEU N N 15 120.286 0.3 . 1 . . . . . 107 LEU N . 50394 2 187 . 1 . 1 112 112 SER H H 1 7.71 0.020 . 1 . . . . . 108 SER H . 50394 2 188 . 1 . 1 112 112 SER N N 15 113.775 0.3 . 1 . . . . . 108 SER N . 50394 2 189 . 1 . 1 113 113 LYS H H 1 6.959 0.020 . 1 . . . . . 109 LYS H . 50394 2 190 . 1 . 1 113 113 LYS N N 15 119.767 0.3 . 1 . . . . . 109 LYS N . 50394 2 191 . 1 . 1 114 114 CYS H H 1 7.33 0.020 . 1 . . . . . 110 CYS H . 50394 2 192 . 1 . 1 114 114 CYS N N 15 117.796 0.3 . 1 . . . . . 110 CYS N . 50394 2 193 . 1 . 1 115 115 TYR H H 1 7.8 0.020 . 1 . . . . . 111 TYR H . 50394 2 194 . 1 . 1 115 115 TYR N N 15 113.709 0.3 . 1 . . . . . 111 TYR N . 50394 2 195 . 1 . 1 116 116 LYS H H 1 8.464 0.020 . 1 . . . . . 112 LYS H . 50394 2 196 . 1 . 1 116 116 LYS N N 15 119.867 0.3 . 1 . . . . . 112 LYS N . 50394 2 197 . 1 . 1 117 117 ALA H H 1 7.199 0.020 . 1 . . . . . 113 ALA H . 50394 2 198 . 1 . 1 117 117 ALA N N 15 119.585 0.3 . 1 . . . . . 113 ALA N . 50394 2 199 . 1 . 1 118 118 MET H H 1 7.414 0.020 . 1 . . . . . 114 MET H . 50394 2 200 . 1 . 1 118 118 MET N N 15 113.775 0.3 . 1 . . . . . 114 MET N . 50394 2 201 . 1 . 1 119 119 ASN H H 1 7.117 0.020 . 1 . . . . . 115 ASN H . 50394 2 202 . 1 . 1 119 119 ASN N N 15 111.027 0.3 . 1 . . . . . 115 ASN N . 50394 2 203 . 1 . 1 120 120 ALA H H 1 6.548 0.020 . 1 . . . . . 116 ALA H . 50394 2 204 . 1 . 1 120 120 ALA N N 15 120.062 0.3 . 1 . . . . . 116 ALA N . 50394 2 205 . 1 . 1 121 121 TYR H H 1 7.178 0.020 . 1 . . . . . 117 TYR H . 50394 2 206 . 1 . 1 121 121 TYR N N 15 118.93 0.3 . 1 . . . . . 117 TYR N . 50394 2 207 . 1 . 1 123 123 LEU H H 1 7.483 0.020 . 1 . . . . . 119 LEU H . 50394 2 208 . 1 . 1 123 123 LEU N N 15 118.132 0.3 . 1 . . . . . 119 LEU N . 50394 2 209 . 1 . 1 124 124 VAL H H 1 8.886 0.020 . 1 . . . . . 120 VAL H . 50394 2 210 . 1 . 1 124 124 VAL N N 15 130.323 0.3 . 1 . . . . . 120 VAL N . 50394 2 211 . 1 . 1 125 125 VAL H H 1 8.953 0.020 . 1 . . . . . 121 VAL H . 50394 2 212 . 1 . 1 125 125 VAL N N 15 128.05 0.3 . 1 . . . . . 121 VAL N . 50394 2 213 . 1 . 1 126 126 THR H H 1 9.101 0.020 . 1 . . . . . 122 THR H . 50394 2 214 . 1 . 1 126 126 THR N N 15 121.296 0.3 . 1 . . . . . 122 THR N . 50394 2 215 . 1 . 1 128 128 LEU H H 1 8.762 0.020 . 1 . . . . . 124 LEU H . 50394 2 216 . 1 . 1 128 128 LEU N N 15 117.511 0.3 . 1 . . . . . 124 LEU N . 50394 2 217 . 1 . 1 129 129 VAL H H 1 7.401 0.020 . 1 . . . . . 125 VAL H . 50394 2 218 . 1 . 1 129 129 VAL N N 15 127.867 0.3 . 1 . . . . . 125 VAL N . 50394 2 219 . 1 . 1 130 130 SER H H 1 8.698 0.020 . 1 . . . . . 126 SER H . 50394 2 220 . 1 . 1 130 130 SER N N 15 118.747 0.3 . 1 . . . . . 126 SER N . 50394 2 221 . 1 . 1 131 131 ALA H H 1 7.223 0.020 . 1 . . . . . 127 ALA H . 50394 2 222 . 1 . 1 131 131 ALA N N 15 118.804 0.3 . 1 . . . . . 127 ALA N . 50394 2 223 . 1 . 1 135 135 GLY H H 1 7.689 0.020 . 1 . . . . . 131 GLY H . 50394 2 224 . 1 . 1 135 135 GLY N N 15 102.729 0.3 . 1 . . . . . 131 GLY N . 50394 2 225 . 1 . 1 137 137 LYS H H 1 8.606 0.020 . 1 . . . . . 133 LYS H . 50394 2 226 . 1 . 1 137 137 LYS N N 15 127.131 0.3 . 1 . . . . . 133 LYS N . 50394 2 227 . 1 . 1 139 139 ALA H H 1 8.663 0.020 . 1 . . . . . 135 ALA H . 50394 2 228 . 1 . 1 139 139 ALA N N 15 115.46 0.3 . 1 . . . . . 135 ALA N . 50394 2 229 . 1 . 1 140 140 VAL H H 1 7.28 0.020 . 1 . . . . . 136 VAL H . 50394 2 230 . 1 . 1 140 140 VAL N N 15 118.432 0.3 . 1 . . . . . 136 VAL N . 50394 2 231 . 1 . 1 141 141 SER H H 1 7.37 0.020 . 1 . . . . . 137 SER H . 50394 2 232 . 1 . 1 141 141 SER N N 15 111.67 0.3 . 1 . . . . . 137 SER N . 50394 2 233 . 1 . 1 142 142 PHE H H 1 8.878 0.020 . 1 . . . . . 138 PHE H . 50394 2 234 . 1 . 1 142 142 PHE N N 15 116.803 0.3 . 1 . . . . . 138 PHE N . 50394 2 235 . 1 . 1 143 143 ASP H H 1 7.673 0.020 . 1 . . . . . 139 ASP H . 50394 2 236 . 1 . 1 143 143 ASP N N 15 118.324 0.3 . 1 . . . . . 139 ASP N . 50394 2 237 . 1 . 1 144 144 TYR H H 1 7.703 0.020 . 1 . . . . . 140 TYR H . 50394 2 238 . 1 . 1 144 144 TYR N N 15 115.284 0.3 . 1 . . . . . 140 TYR N . 50394 2 239 . 1 . 1 145 145 LEU H H 1 7.315 0.020 . 1 . . . . . 141 LEU H . 50394 2 240 . 1 . 1 145 145 LEU N N 15 121.897 0.3 . 1 . . . . . 141 LEU N . 50394 2 241 . 1 . 1 146 146 ILE H H 1 8.142 0.020 . 1 . . . . . 142 ILE H . 50394 2 242 . 1 . 1 146 146 ILE N N 15 116.944 0.3 . 1 . . . . . 142 ILE N . 50394 2 243 . 1 . 1 147 147 ARG H H 1 7.597 0.020 . 1 . . . . . 143 ARG H . 50394 2 244 . 1 . 1 147 147 ARG N N 15 118.454 0.3 . 1 . . . . . 143 ARG N . 50394 2 245 . 1 . 1 148 148 GLU H H 1 7.484 0.020 . 1 . . . . . 144 GLU H . 50394 2 246 . 1 . 1 148 148 GLU N N 15 114.064 0.3 . 1 . . . . . 144 GLU N . 50394 2 247 . 1 . 1 149 149 ALA H H 1 8.251 0.020 . 1 . . . . . 145 ALA H . 50394 2 248 . 1 . 1 149 149 ALA N N 15 123.1 0.3 . 1 . . . . . 145 ALA N . 50394 2 249 . 1 . 1 150 150 LYS H H 1 9.162 0.020 . 1 . . . . . 146 LYS H . 50394 2 250 . 1 . 1 150 150 LYS N N 15 123.047 0.3 . 1 . . . . . 146 LYS N . 50394 2 251 . 1 . 1 151 151 THR H H 1 7.106 0.020 . 1 . . . . . 147 THR H . 50394 2 252 . 1 . 1 151 151 THR N N 15 115.682 0.3 . 1 . . . . . 147 THR N . 50394 2 253 . 1 . 1 152 152 ARG H H 1 7.472 0.020 . 1 . . . . . 148 ARG H . 50394 2 254 . 1 . 1 152 152 ARG N N 15 120.507 0.3 . 1 . . . . . 148 ARG N . 50394 2 255 . 1 . 1 153 153 VAL H H 1 8.721 0.020 . 1 . . . . . 149 VAL H . 50394 2 256 . 1 . 1 153 153 VAL N N 15 126.394 0.3 . 1 . . . . . 149 VAL N . 50394 2 257 . 1 . 1 154 154 LEU H H 1 9.256 0.020 . 1 . . . . . 150 LEU H . 50394 2 258 . 1 . 1 154 154 LEU N N 15 129.402 0.3 . 1 . . . . . 150 LEU N . 50394 2 259 . 1 . 1 155 155 VAL H H 1 9.07 0.020 . 1 . . . . . 151 VAL H . 50394 2 260 . 1 . 1 155 155 VAL N N 15 125.159 0.3 . 1 . . . . . 151 VAL N . 50394 2 261 . 1 . 1 156 156 VAL H H 1 8.977 0.020 . 1 . . . . . 152 VAL H . 50394 2 262 . 1 . 1 156 156 VAL N N 15 128.479 0.3 . 1 . . . . . 152 VAL N . 50394 2 263 . 1 . 1 157 157 VAL H H 1 9.155 0.020 . 1 . . . . . 153 VAL H . 50394 2 264 . 1 . 1 157 157 VAL N N 15 122.05 0.3 . 1 . . . . . 153 VAL N . 50394 2 265 . 1 . 1 158 158 ASN H H 1 7.951 0.020 . 1 . . . . . 154 ASN H . 50394 2 266 . 1 . 1 158 158 ASN N N 15 120.091 0.3 . 1 . . . . . 154 ASN N . 50394 2 267 . 1 . 1 159 159 SER H H 1 7.125 0.020 . 1 . . . . . 155 SER H . 50394 2 268 . 1 . 1 159 159 SER N N 15 113.241 0.3 . 1 . . . . . 155 SER N . 50394 2 269 . 1 . 1 160 160 GLN H H 1 9.293 0.020 . 1 . . . . . 156 GLN H . 50394 2 270 . 1 . 1 160 160 GLN N N 15 129.993 0.3 . 1 . . . . . 156 GLN N . 50394 2 271 . 1 . 1 161 161 ASP H H 1 8.3 0.020 . 1 . . . . . 157 ASP H . 50394 2 272 . 1 . 1 161 161 ASP N N 15 119.044 0.3 . 1 . . . . . 157 ASP N . 50394 2 273 . 1 . 1 162 162 VAL H H 1 7.523 0.020 . 1 . . . . . 158 VAL H . 50394 2 274 . 1 . 1 162 162 VAL N N 15 121.729 0.3 . 1 . . . . . 158 VAL N . 50394 2 275 . 1 . 1 163 163 TYR H H 1 8.341 0.020 . 1 . . . . . 159 TYR H . 50394 2 276 . 1 . 1 163 163 TYR N N 15 120.949 0.3 . 1 . . . . . 159 TYR N . 50394 2 277 . 1 . 1 164 164 LYS H H 1 8.752 0.020 . 1 . . . . . 160 LYS H . 50394 2 278 . 1 . 1 164 164 LYS N N 15 119.045 0.3 . 1 . . . . . 160 LYS N . 50394 2 279 . 1 . 1 165 165 SER H H 1 7.615 0.020 . 1 . . . . . 161 SER H . 50394 2 280 . 1 . 1 165 165 SER N N 15 113.466 0.3 . 1 . . . . . 161 SER N . 50394 2 281 . 1 . 1 166 166 LEU H H 1 7.277 0.020 . 1 . . . . . 162 LEU H . 50394 2 282 . 1 . 1 166 166 LEU N N 15 119.037 0.3 . 1 . . . . . 162 LEU N . 50394 2 283 . 1 . 1 167 167 THR H H 1 7.182 0.020 . 1 . . . . . 163 THR H . 50394 2 284 . 1 . 1 167 167 THR N N 15 106.5 0.3 . 1 . . . . . 163 THR N . 50394 2 285 . 1 . 1 168 168 ILE H H 1 7.106 0.020 . 1 . . . . . 164 ILE H . 50394 2 286 . 1 . 1 168 168 ILE N N 15 125.915 0.3 . 1 . . . . . 164 ILE N . 50394 2 stop_ save_