data_50395 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50395 _Entry.Title ; MERS-CoV macro domain with ATP 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 . . . . 50395 2 Chun-Hua Hsu . . . . 50395 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50395 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 290 50395 '1H chemical shifts' 290 50395 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 . 50395 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' 50395 BMRB 50394 'MERS-CoV macro domain with NAD at 298K and 308K' 50395 BMRB 50396 'MERS-CoV macro domain with ADP at 298K and 308K' 50395 BMRB 50397 'MERS-CoV macro domain with AMP at 298K and 308K' 50395 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50395 _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. . . 50395 1 2 Chao-Cheng Cho C. C. . . 50395 1 3 Yi-Chih Chiu Y. C. . . 50395 1 4 Chia-Yu Chien C. Y. . . 50395 1 5 Yi-Ping Huang Y. P. . . 50395 1 6 Chi-Fon Chang C. F. . . 50395 1 7 Chun-Hua Hsu C. H. . . 50395 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50395 _Assembly.ID 1 _Assembly.Name 'MERS-CoV macro domain with ATP' _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 . . . 50395 1 2 ATP 2 $entity_ATP . . no native no no . . . 50395 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50395 _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 . 50395 1 2 -2 SER . 50395 1 3 -1 HIS . 50395 1 4 0 MET . 50395 1 5 1 PRO . 50395 1 6 2 LEU . 50395 1 7 3 SER . 50395 1 8 4 ASN . 50395 1 9 5 PHE . 50395 1 10 6 GLU . 50395 1 11 7 HIS . 50395 1 12 8 LYS . 50395 1 13 9 VAL . 50395 1 14 10 ILE . 50395 1 15 11 THR . 50395 1 16 12 GLU . 50395 1 17 13 CYS . 50395 1 18 14 VAL . 50395 1 19 15 THR . 50395 1 20 16 ILE . 50395 1 21 17 VAL . 50395 1 22 18 LEU . 50395 1 23 19 GLY . 50395 1 24 20 ASP . 50395 1 25 21 ALA . 50395 1 26 22 ILE . 50395 1 27 23 GLN . 50395 1 28 24 VAL . 50395 1 29 25 ALA . 50395 1 30 26 LYS . 50395 1 31 27 CYS . 50395 1 32 28 TYR . 50395 1 33 29 GLY . 50395 1 34 30 GLU . 50395 1 35 31 SER . 50395 1 36 32 VAL . 50395 1 37 33 LEU . 50395 1 38 34 VAL . 50395 1 39 35 ASN . 50395 1 40 36 ALA . 50395 1 41 37 ALA . 50395 1 42 38 ASN . 50395 1 43 39 THR . 50395 1 44 40 HIS . 50395 1 45 41 LEU . 50395 1 46 42 LYS . 50395 1 47 43 HIS . 50395 1 48 44 GLY . 50395 1 49 45 GLY . 50395 1 50 46 GLY . 50395 1 51 47 ILE . 50395 1 52 48 ALA . 50395 1 53 49 GLY . 50395 1 54 50 ALA . 50395 1 55 51 ILE . 50395 1 56 52 ASN . 50395 1 57 53 ALA . 50395 1 58 54 ALA . 50395 1 59 55 SER . 50395 1 60 56 LYS . 50395 1 61 57 GLY . 50395 1 62 58 ALA . 50395 1 63 59 VAL . 50395 1 64 60 GLN . 50395 1 65 61 LYS . 50395 1 66 62 GLU . 50395 1 67 63 SER . 50395 1 68 64 ASP . 50395 1 69 65 GLU . 50395 1 70 66 TYR . 50395 1 71 67 ILE . 50395 1 72 68 LEU . 50395 1 73 69 ALA . 50395 1 74 70 LYS . 50395 1 75 71 GLY . 50395 1 76 72 PRO . 50395 1 77 73 LEU . 50395 1 78 74 GLN . 50395 1 79 75 VAL . 50395 1 80 76 GLY . 50395 1 81 77 ASP . 50395 1 82 78 SER . 50395 1 83 79 VAL . 50395 1 84 80 LEU . 50395 1 85 81 LEU . 50395 1 86 82 GLN . 50395 1 87 83 GLY . 50395 1 88 84 HIS . 50395 1 89 85 SER . 50395 1 90 86 LEU . 50395 1 91 87 ALA . 50395 1 92 88 LYS . 50395 1 93 89 ASN . 50395 1 94 90 ILE . 50395 1 95 91 LEU . 50395 1 96 92 HIS . 50395 1 97 93 VAL . 50395 1 98 94 VAL . 50395 1 99 95 GLY . 50395 1 100 96 PRO . 50395 1 101 97 ASP . 50395 1 102 98 ALA . 50395 1 103 99 ARG . 50395 1 104 100 ALA . 50395 1 105 101 LYS . 50395 1 106 102 GLN . 50395 1 107 103 ASP . 50395 1 108 104 VAL . 50395 1 109 105 SER . 50395 1 110 106 LEU . 50395 1 111 107 LEU . 50395 1 112 108 SER . 50395 1 113 109 LYS . 50395 1 114 110 CYS . 50395 1 115 111 TYR . 50395 1 116 112 LYS . 50395 1 117 113 ALA . 50395 1 118 114 MET . 50395 1 119 115 ASN . 50395 1 120 116 ALA . 50395 1 121 117 TYR . 50395 1 122 118 PRO . 50395 1 123 119 LEU . 50395 1 124 120 VAL . 50395 1 125 121 VAL . 50395 1 126 122 THR . 50395 1 127 123 PRO . 50395 1 128 124 LEU . 50395 1 129 125 VAL . 50395 1 130 126 SER . 50395 1 131 127 ALA . 50395 1 132 128 GLY . 50395 1 133 129 ILE . 50395 1 134 130 PHE . 50395 1 135 131 GLY . 50395 1 136 132 VAL . 50395 1 137 133 LYS . 50395 1 138 134 PRO . 50395 1 139 135 ALA . 50395 1 140 136 VAL . 50395 1 141 137 SER . 50395 1 142 138 PHE . 50395 1 143 139 ASP . 50395 1 144 140 TYR . 50395 1 145 141 LEU . 50395 1 146 142 ILE . 50395 1 147 143 ARG . 50395 1 148 144 GLU . 50395 1 149 145 ALA . 50395 1 150 146 LYS . 50395 1 151 147 THR . 50395 1 152 148 ARG . 50395 1 153 149 VAL . 50395 1 154 150 LEU . 50395 1 155 151 VAL . 50395 1 156 152 VAL . 50395 1 157 153 VAL . 50395 1 158 154 ASN . 50395 1 159 155 SER . 50395 1 160 156 GLN . 50395 1 161 157 ASP . 50395 1 162 158 VAL . 50395 1 163 159 TYR . 50395 1 164 160 LYS . 50395 1 165 161 SER . 50395 1 166 162 LEU . 50395 1 167 163 THR . 50395 1 168 164 ILE . 50395 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 50395 1 . SER 2 2 50395 1 . HIS 3 3 50395 1 . MET 4 4 50395 1 . PRO 5 5 50395 1 . LEU 6 6 50395 1 . SER 7 7 50395 1 . ASN 8 8 50395 1 . PHE 9 9 50395 1 . GLU 10 10 50395 1 . HIS 11 11 50395 1 . LYS 12 12 50395 1 . VAL 13 13 50395 1 . ILE 14 14 50395 1 . THR 15 15 50395 1 . GLU 16 16 50395 1 . CYS 17 17 50395 1 . VAL 18 18 50395 1 . THR 19 19 50395 1 . ILE 20 20 50395 1 . VAL 21 21 50395 1 . LEU 22 22 50395 1 . GLY 23 23 50395 1 . ASP 24 24 50395 1 . ALA 25 25 50395 1 . ILE 26 26 50395 1 . GLN 27 27 50395 1 . VAL 28 28 50395 1 . ALA 29 29 50395 1 . LYS 30 30 50395 1 . CYS 31 31 50395 1 . TYR 32 32 50395 1 . GLY 33 33 50395 1 . GLU 34 34 50395 1 . SER 35 35 50395 1 . VAL 36 36 50395 1 . LEU 37 37 50395 1 . VAL 38 38 50395 1 . ASN 39 39 50395 1 . ALA 40 40 50395 1 . ALA 41 41 50395 1 . ASN 42 42 50395 1 . THR 43 43 50395 1 . HIS 44 44 50395 1 . LEU 45 45 50395 1 . LYS 46 46 50395 1 . HIS 47 47 50395 1 . GLY 48 48 50395 1 . GLY 49 49 50395 1 . GLY 50 50 50395 1 . ILE 51 51 50395 1 . ALA 52 52 50395 1 . GLY 53 53 50395 1 . ALA 54 54 50395 1 . ILE 55 55 50395 1 . ASN 56 56 50395 1 . ALA 57 57 50395 1 . ALA 58 58 50395 1 . SER 59 59 50395 1 . LYS 60 60 50395 1 . GLY 61 61 50395 1 . ALA 62 62 50395 1 . VAL 63 63 50395 1 . GLN 64 64 50395 1 . LYS 65 65 50395 1 . GLU 66 66 50395 1 . SER 67 67 50395 1 . ASP 68 68 50395 1 . GLU 69 69 50395 1 . TYR 70 70 50395 1 . ILE 71 71 50395 1 . LEU 72 72 50395 1 . ALA 73 73 50395 1 . LYS 74 74 50395 1 . GLY 75 75 50395 1 . PRO 76 76 50395 1 . LEU 77 77 50395 1 . GLN 78 78 50395 1 . VAL 79 79 50395 1 . GLY 80 80 50395 1 . ASP 81 81 50395 1 . SER 82 82 50395 1 . VAL 83 83 50395 1 . LEU 84 84 50395 1 . LEU 85 85 50395 1 . GLN 86 86 50395 1 . GLY 87 87 50395 1 . HIS 88 88 50395 1 . SER 89 89 50395 1 . LEU 90 90 50395 1 . ALA 91 91 50395 1 . LYS 92 92 50395 1 . ASN 93 93 50395 1 . ILE 94 94 50395 1 . LEU 95 95 50395 1 . HIS 96 96 50395 1 . VAL 97 97 50395 1 . VAL 98 98 50395 1 . GLY 99 99 50395 1 . PRO 100 100 50395 1 . ASP 101 101 50395 1 . ALA 102 102 50395 1 . ARG 103 103 50395 1 . ALA 104 104 50395 1 . LYS 105 105 50395 1 . GLN 106 106 50395 1 . ASP 107 107 50395 1 . VAL 108 108 50395 1 . SER 109 109 50395 1 . LEU 110 110 50395 1 . LEU 111 111 50395 1 . SER 112 112 50395 1 . LYS 113 113 50395 1 . CYS 114 114 50395 1 . TYR 115 115 50395 1 . LYS 116 116 50395 1 . ALA 117 117 50395 1 . MET 118 118 50395 1 . ASN 119 119 50395 1 . ALA 120 120 50395 1 . TYR 121 121 50395 1 . PRO 122 122 50395 1 . LEU 123 123 50395 1 . VAL 124 124 50395 1 . VAL 125 125 50395 1 . THR 126 126 50395 1 . PRO 127 127 50395 1 . LEU 128 128 50395 1 . VAL 129 129 50395 1 . SER 130 130 50395 1 . ALA 131 131 50395 1 . GLY 132 132 50395 1 . ILE 133 133 50395 1 . PHE 134 134 50395 1 . GLY 135 135 50395 1 . VAL 136 136 50395 1 . LYS 137 137 50395 1 . PRO 138 138 50395 1 . ALA 139 139 50395 1 . VAL 140 140 50395 1 . SER 141 141 50395 1 . PHE 142 142 50395 1 . ASP 143 143 50395 1 . TYR 144 144 50395 1 . LEU 145 145 50395 1 . ILE 146 146 50395 1 . ARG 147 147 50395 1 . GLU 148 148 50395 1 . ALA 149 149 50395 1 . LYS 150 150 50395 1 . THR 151 151 50395 1 . ARG 152 152 50395 1 . VAL 153 153 50395 1 . LEU 154 154 50395 1 . VAL 155 155 50395 1 . VAL 156 156 50395 1 . VAL 157 157 50395 1 . ASN 158 158 50395 1 . SER 159 159 50395 1 . GLN 160 160 50395 1 . ASP 161 161 50395 1 . VAL 162 162 50395 1 . TYR 163 163 50395 1 . LYS 164 164 50395 1 . SER 165 165 50395 1 . LEU 166 166 50395 1 . THR 167 167 50395 1 . ILE 168 168 50395 1 stop_ save_ save_entity_ATP _Entity.Sf_category entity _Entity.Sf_framecode entity_ATP _Entity.Entry_ID 50395 _Entity.ID 2 _Entity.BMRB_code ATP _Entity.Name entity_ATP _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 ATP _Entity.Nonpolymer_comp_label $chem_comp_ATP _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 507.181 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADENOSINE-5'-TRIPHOSPHATE BMRB 50395 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-TRIPHOSPHATE BMRB 50395 2 ATP 'Three letter code' 50395 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 ATP $chem_comp_ATP 50395 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 50395 _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 . . . . . . . . . . . . 50395 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 50395 _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 . . . 50395 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ATP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATP _Chem_comp.Entry_ID 50395 _Chem_comp.ID ATP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ATP _Chem_comp.PDB_code ATP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ATP _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/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 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _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 1B0U _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 50395 ATP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 50395 ATP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 50395 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 50395 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 50395 ATP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50395 ATP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50395 ATP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50395 ATP "adenosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 50395 ATP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 50395 ATP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 50395 ATP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 50395 ATP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 50395 ATP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 50395 ATP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 50395 ATP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 50395 ATP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 50395 ATP PA PA PA PA . P . . R 0 . . . 1 no no . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 50395 ATP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 50395 ATP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 50395 ATP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 50395 ATP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 50395 ATP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 50395 ATP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 50395 ATP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 50395 ATP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 50395 ATP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 50395 ATP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 50395 ATP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 50395 ATP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 50395 ATP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 50395 ATP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 50395 ATP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 50395 ATP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 50395 ATP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 50395 ATP N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 50395 ATP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 50395 ATP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 50395 ATP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 50395 ATP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 50395 ATP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 50395 ATP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 50395 ATP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 50395 ATP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 50395 ATP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 50395 ATP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 50395 ATP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 50395 ATP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 50395 ATP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 50395 ATP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 50395 ATP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 50395 ATP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 50395 ATP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 50395 ATP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 50395 ATP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 50395 ATP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 50395 ATP 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 PG O1G no N 1 . 50395 ATP 2 . SING PG O2G no N 2 . 50395 ATP 3 . SING PG O3G no N 3 . 50395 ATP 4 . SING PG O3B no N 4 . 50395 ATP 5 . SING O2G HOG2 no N 5 . 50395 ATP 6 . SING O3G HOG3 no N 6 . 50395 ATP 7 . DOUB PB O1B no N 7 . 50395 ATP 8 . SING PB O2B no N 8 . 50395 ATP 9 . SING PB O3B no N 9 . 50395 ATP 10 . SING PB O3A no N 10 . 50395 ATP 11 . SING O2B HOB2 no N 11 . 50395 ATP 12 . DOUB PA O1A no N 12 . 50395 ATP 13 . SING PA O2A no N 13 . 50395 ATP 14 . SING PA O3A no N 14 . 50395 ATP 15 . SING PA O5' no N 15 . 50395 ATP 16 . SING O2A HOA2 no N 16 . 50395 ATP 17 . SING O5' C5' no N 17 . 50395 ATP 18 . SING C5' C4' no N 18 . 50395 ATP 19 . SING C5' H5'1 no N 19 . 50395 ATP 20 . SING C5' H5'2 no N 20 . 50395 ATP 21 . SING C4' O4' no N 21 . 50395 ATP 22 . SING C4' C3' no N 22 . 50395 ATP 23 . SING C4' H4' no N 23 . 50395 ATP 24 . SING O4' C1' no N 24 . 50395 ATP 25 . SING C3' O3' no N 25 . 50395 ATP 26 . SING C3' C2' no N 26 . 50395 ATP 27 . SING C3' H3' no N 27 . 50395 ATP 28 . SING O3' HO3' no N 28 . 50395 ATP 29 . SING C2' O2' no N 29 . 50395 ATP 30 . SING C2' C1' no N 30 . 50395 ATP 31 . SING C2' H2' no N 31 . 50395 ATP 32 . SING O2' HO2' no N 32 . 50395 ATP 33 . SING C1' N9 no N 33 . 50395 ATP 34 . SING C1' H1' no N 34 . 50395 ATP 35 . SING N9 C8 yes N 35 . 50395 ATP 36 . SING N9 C4 yes N 36 . 50395 ATP 37 . DOUB C8 N7 yes N 37 . 50395 ATP 38 . SING C8 H8 no N 38 . 50395 ATP 39 . SING N7 C5 yes N 39 . 50395 ATP 40 . SING C5 C6 yes N 40 . 50395 ATP 41 . DOUB C5 C4 yes N 41 . 50395 ATP 42 . SING C6 N6 no N 42 . 50395 ATP 43 . DOUB C6 N1 yes N 43 . 50395 ATP 44 . SING N6 HN61 no N 44 . 50395 ATP 45 . SING N6 HN62 no N 45 . 50395 ATP 46 . SING N1 C2 yes N 46 . 50395 ATP 47 . DOUB C2 N3 yes N 47 . 50395 ATP 48 . SING C2 H2 no N 48 . 50395 ATP 49 . SING N3 C4 yes N 49 . 50395 ATP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50395 _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 . . . . 50395 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50395 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50395 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50395 1 5 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50395 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50395 _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 . . . . 50395 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 50395 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 50395 _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 50395 1 pH 6.5 . pH 50395 1 pressure 1 . atm 50395 1 temperature 298 . K 50395 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 50395 _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 . mM 50395 2 pH 6.5 . pH 50395 2 pressure 1 . atm 50395 2 temperature 308 . K 50395 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50395 _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 . 50395 1 processing . 50395 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50395 _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' . 50395 2 'peak picking' . 50395 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 50395 _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 50395 _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 50395 _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 . . . . . . . . . . . . . . . . . 50395 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50395 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50395 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50395 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50395 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50395 1 7 '3D HCCH-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50395 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50395 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50395 1 10 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50395 1 11 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50395 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 50395 _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 . . . . . 50395 1 N 15 na nitrogen . . . . ppm 0 na indirect 1 . . . . . 50395 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 50395 _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' . . . 50395 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 . . 50395 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 7.981 0.020 . 1 . . . . . 2 LEU H . 50395 1 2 . 1 . 1 6 6 LEU N N 15 116.133 0.3 . 1 . . . . . 2 LEU N . 50395 1 3 . 1 . 1 7 7 SER H H 1 7.758 0.020 . 1 . . . . . 3 SER H . 50395 1 4 . 1 . 1 7 7 SER N N 15 113.324 0.3 . 1 . . . . . 3 SER N . 50395 1 5 . 1 . 1 8 8 ASN H H 1 7.806 0.020 . 1 . . . . . 4 ASN H . 50395 1 6 . 1 . 1 8 8 ASN N N 15 116.705 0.3 . 1 . . . . . 4 ASN N . 50395 1 7 . 1 . 1 9 9 PHE H H 1 7.923 0.020 . 1 . . . . . 5 PHE H . 50395 1 8 . 1 . 1 9 9 PHE N N 15 117.735 0.3 . 1 . . . . . 5 PHE N . 50395 1 9 . 1 . 1 10 10 GLU H H 1 9.444 0.020 . 1 . . . . . 6 GLU H . 50395 1 10 . 1 . 1 10 10 GLU N N 15 129.073 0.3 . 1 . . . . . 6 GLU N . 50395 1 11 . 1 . 1 11 11 HIS H H 1 8.167 0.020 . 1 . . . . . 7 HIS H . 50395 1 12 . 1 . 1 11 11 HIS N N 15 121.416 0.3 . 1 . . . . . 7 HIS N . 50395 1 13 . 1 . 1 12 12 LYS H H 1 9.127 0.020 . 1 . . . . . 8 LYS H . 50395 1 14 . 1 . 1 12 12 LYS N N 15 118.981 0.3 . 1 . . . . . 8 LYS N . 50395 1 15 . 1 . 1 14 14 ILE H H 1 8.787 0.020 . 1 . . . . . 10 ILE H . 50395 1 16 . 1 . 1 14 14 ILE N N 15 129.908 0.3 . 1 . . . . . 10 ILE N . 50395 1 17 . 1 . 1 15 15 THR H H 1 8.401 0.020 . 1 . . . . . 11 THR H . 50395 1 18 . 1 . 1 15 15 THR N N 15 110.076 0.3 . 1 . . . . . 11 THR N . 50395 1 19 . 1 . 1 16 16 GLU H H 1 8.881 0.3 . 1 . . . . . 12 GLU H . 50395 1 20 . 1 . 1 16 16 GLU N N 15 116.557 0.3 . 1 . . . . . 12 GLU N . 50395 1 21 . 1 . 1 17 17 CYS H H 1 7.614 0.020 . 1 . . . . . 13 CYS H . 50395 1 22 . 1 . 1 17 17 CYS N N 15 112.917 0.3 . 1 . . . . . 13 CYS N . 50395 1 23 . 1 . 1 19 19 THR H H 1 8.422 0.020 . 1 . . . . . 15 THR H . 50395 1 24 . 1 . 1 19 19 THR N N 15 127.065 0.3 . 1 . . . . . 15 THR N . 50395 1 25 . 1 . 1 20 20 ILE H H 1 9.012 0.020 . 1 . . . . . 16 ILE H . 50395 1 26 . 1 . 1 20 20 ILE N N 15 126.393 0.3 . 1 . . . . . 16 ILE N . 50395 1 27 . 1 . 1 21 21 VAL H H 1 9.425 0.020 . 1 . . . . . 17 VAL H . 50395 1 28 . 1 . 1 21 21 VAL N N 15 127.99 0.3 . 1 . . . . . 17 VAL N . 50395 1 29 . 1 . 1 22 22 LEU H H 1 8.253 0.020 . 1 . . . . . 18 LEU H . 50395 1 30 . 1 . 1 22 22 LEU N N 15 129.633 0.3 . 1 . . . . . 18 LEU N . 50395 1 31 . 1 . 1 23 23 GLY H H 1 8.498 0.020 . 1 . . . . . 19 GLY H . 50395 1 32 . 1 . 1 23 23 GLY N N 15 113.784 0.3 . 1 . . . . . 19 GLY N . 50395 1 33 . 1 . 1 24 24 ASP H H 1 7.609 0.020 . 1 . . . . . 20 ASP H . 50395 1 34 . 1 . 1 24 24 ASP N N 15 118.118 0.3 . 1 . . . . . 20 ASP N . 50395 1 35 . 1 . 1 27 27 GLN H H 1 7.374 0.020 . 1 . . . . . 23 GLN H . 50395 1 36 . 1 . 1 27 27 GLN N N 15 119.274 0.3 . 1 . . . . . 23 GLN N . 50395 1 37 . 1 . 1 28 28 VAL H H 1 7.934 0.020 . 1 . . . . . 24 VAL H . 50395 1 38 . 1 . 1 28 28 VAL N N 15 119.638 0.3 . 1 . . . . . 24 VAL N . 50395 1 39 . 1 . 1 29 29 ALA H H 1 8.229 0.020 . 1 . . . . . 25 ALA H . 50395 1 40 . 1 . 1 29 29 ALA N N 15 120.204 0.3 . 1 . . . . . 25 ALA N . 50395 1 41 . 1 . 1 30 30 LYS H H 1 7.486 0.020 . 1 . . . . . 26 LYS H . 50395 1 42 . 1 . 1 30 30 LYS N N 15 115.973 0.3 . 1 . . . . . 26 LYS N . 50395 1 43 . 1 . 1 31 31 CYS H H 1 7.52 0.020 . 1 . . . . . 27 CYS H . 50395 1 44 . 1 . 1 31 31 CYS N N 15 114.928 0.3 . 1 . . . . . 27 CYS N . 50395 1 45 . 1 . 1 32 32 TYR H H 1 7.558 0.020 . 1 . . . . . 28 TYR H . 50395 1 46 . 1 . 1 32 32 TYR N N 15 117.808 0.3 . 1 . . . . . 28 TYR N . 50395 1 47 . 1 . 1 33 33 GLY H H 1 8.738 0.020 . 1 . . . . . 29 GLY H . 50395 1 48 . 1 . 1 33 33 GLY N N 15 113.111 0.3 . 1 . . . . . 29 GLY N . 50395 1 49 . 1 . 1 34 34 GLU H H 1 9.023 0.020 . 1 . . . . . 30 GLU H . 50395 1 50 . 1 . 1 34 34 GLU N N 15 117.534 0.3 . 1 . . . . . 30 GLU N . 50395 1 51 . 1 . 1 35 35 SER H H 1 7.92 0.020 . 1 . . . . . 31 SER H . 50395 1 52 . 1 . 1 35 35 SER N N 15 115.268 0.3 . 1 . . . . . 31 SER N . 50395 1 53 . 1 . 1 36 36 VAL H H 1 7.544 0.020 . 1 . . . . . 32 VAL H . 50395 1 54 . 1 . 1 36 36 VAL N N 15 119.716 0.3 . 1 . . . . . 32 VAL N . 50395 1 55 . 1 . 1 37 37 LEU H H 1 7.373 0.020 . 1 . . . . . 33 LEU H . 50395 1 56 . 1 . 1 37 37 LEU N N 15 128.706 0.3 . 1 . . . . . 33 LEU N . 50395 1 57 . 1 . 1 39 39 ASN H H 1 8.145 0.020 . 1 . . . . . 35 ASN H . 50395 1 58 . 1 . 1 39 39 ASN N N 15 118.786 0.3 . 1 . . . . . 35 ASN N . 50395 1 59 . 1 . 1 41 41 ALA H H 1 8.18 0.020 . 1 . . . . . 37 ALA H . 50395 1 60 . 1 . 1 41 41 ALA N N 15 128.938 0.3 . 1 . . . . . 37 ALA N . 50395 1 61 . 1 . 1 42 42 ASN H H 1 7.249 0.020 . 1 . . . . . 38 ASN H . 50395 1 62 . 1 . 1 42 42 ASN N N 15 112.422 0.3 . 1 . . . . . 38 ASN N . 50395 1 63 . 1 . 1 43 43 THR H H 1 8.182 0.020 . 1 . . . . . 39 THR H . 50395 1 64 . 1 . 1 43 43 THR N N 15 107.472 0.3 . 1 . . . . . 39 THR N . 50395 1 65 . 1 . 1 44 44 HIS H H 1 7.279 0.020 . 1 . . . . . 40 HIS H . 50395 1 66 . 1 . 1 44 44 HIS N N 15 114.913 0.3 . 1 . . . . . 40 HIS N . 50395 1 67 . 1 . 1 45 45 LEU H H 1 8.027 0.020 . 1 . . . . . 41 LEU H . 50395 1 68 . 1 . 1 45 45 LEU N N 15 115.207 0.3 . 1 . . . . . 41 LEU N . 50395 1 69 . 1 . 1 46 46 LYS H H 1 8.074 0.020 . 1 . . . . . 42 LYS H . 50395 1 70 . 1 . 1 46 46 LYS N N 15 115.967 0.3 . 1 . . . . . 42 LYS N . 50395 1 71 . 1 . 1 48 48 GLY H H 1 7.974 0.020 . 1 . . . . . 44 GLY H . 50395 1 72 . 1 . 1 48 48 GLY N N 15 109.931 0.3 . 1 . . . . . 44 GLY N . 50395 1 73 . 1 . 1 49 49 GLY H H 1 7.985 0.020 . 1 . . . . . 45 GLY H . 50395 1 74 . 1 . 1 49 49 GLY N N 15 108.876 0.3 . 1 . . . . . 45 GLY N . 50395 1 75 . 1 . 1 50 50 GLY H H 1 8.65 0.020 . 1 . . . . . 46 GLY H . 50395 1 76 . 1 . 1 50 50 GLY N N 15 108.894 0.3 . 1 . . . . . 46 GLY N . 50395 1 77 . 1 . 1 51 51 ILE H H 1 8.675 0.020 . 1 . . . . . 47 ILE H . 50395 1 78 . 1 . 1 51 51 ILE N N 15 126.218 0.3 . 1 . . . . . 47 ILE N . 50395 1 79 . 1 . 1 53 53 GLY H H 1 7.79 0.020 . 1 . . . . . 49 GLY H . 50395 1 80 . 1 . 1 53 53 GLY N N 15 105.856 0.3 . 1 . . . . . 49 GLY N . 50395 1 81 . 1 . 1 54 54 ALA H H 1 7.657 0.3 . 1 . . . . . 50 ALA H . 50395 1 82 . 1 . 1 54 54 ALA N N 15 126.871 0.3 . 1 . . . . . 50 ALA N . 50395 1 83 . 1 . 1 55 55 ILE H H 1 9.048 0.020 . 1 . . . . . 51 ILE H . 50395 1 84 . 1 . 1 55 55 ILE N N 15 122.909 0.3 . 1 . . . . . 51 ILE N . 50395 1 85 . 1 . 1 56 56 ASN H H 1 8.542 0.020 . 1 . . . . . 52 ASN H . 50395 1 86 . 1 . 1 56 56 ASN N N 15 117.329 0.3 . 1 . . . . . 52 ASN N . 50395 1 87 . 1 . 1 57 57 ALA H H 1 8.715 0.020 . 1 . . . . . 53 ALA H . 50395 1 88 . 1 . 1 57 57 ALA N N 15 124.253 0.3 . 1 . . . . . 53 ALA N . 50395 1 89 . 1 . 1 58 58 ALA H H 1 8.26 0.020 . 1 . . . . . 54 ALA H . 50395 1 90 . 1 . 1 58 58 ALA N N 15 123.257 0.3 . 1 . . . . . 54 ALA N . 50395 1 91 . 1 . 1 59 59 SER H H 1 7.765 0.020 . 1 . . . . . 55 SER H . 50395 1 92 . 1 . 1 59 59 SER N N 15 111.677 0.3 . 1 . . . . . 55 SER N . 50395 1 93 . 1 . 1 61 61 GLY H H 1 7.733 0.020 . 1 . . . . . 57 GLY H . 50395 1 94 . 1 . 1 61 61 GLY N N 15 103.994 0.3 . 1 . . . . . 57 GLY N . 50395 1 95 . 1 . 1 62 62 ALA H H 1 7.649 0.020 . 1 . . . . . 58 ALA H . 50395 1 96 . 1 . 1 62 62 ALA N N 15 125.895 0.3 . 1 . . . . . 58 ALA N . 50395 1 97 . 1 . 1 63 63 VAL H H 1 8.076 0.020 . 1 . . . . . 59 VAL H . 50395 1 98 . 1 . 1 63 63 VAL N N 15 117.482 0.3 . 1 . . . . . 59 VAL N . 50395 1 99 . 1 . 1 64 64 GLN H H 1 8.119 0.020 . 1 . . . . . 60 GLN H . 50395 1 100 . 1 . 1 64 64 GLN N N 15 123.444 0.3 . 1 . . . . . 60 GLN N . 50395 1 101 . 1 . 1 66 66 GLU H H 1 8.034 0.020 . 1 . . . . . 62 GLU H . 50395 1 102 . 1 . 1 66 66 GLU N N 15 119.555 0.3 . 1 . . . . . 62 GLU N . 50395 1 103 . 1 . 1 67 67 SER H H 1 8.295 0.020 . 1 . . . . . 63 SER H . 50395 1 104 . 1 . 1 67 67 SER N N 15 117.332 0.3 . 1 . . . . . 63 SER N . 50395 1 105 . 1 . 1 68 68 ASP H H 1 8.788 0.020 . 1 . . . . . 64 ASP H . 50395 1 106 . 1 . 1 68 68 ASP N N 15 123.08 0.3 . 1 . . . . . 64 ASP N . 50395 1 107 . 1 . 1 70 70 TYR H H 1 8.027 0.3 . 1 . . . . . 66 TYR H . 50395 1 108 . 1 . 1 70 70 TYR N N 15 122.937 0.3 . 1 . . . . . 66 TYR N . 50395 1 109 . 1 . 1 71 71 ILE H H 1 8.52 0.020 . 1 . . . . . 67 ILE H . 50395 1 110 . 1 . 1 71 71 ILE N N 15 120.277 0.3 . 1 . . . . . 67 ILE N . 50395 1 111 . 1 . 1 72 72 LEU H H 1 7.822 0.020 . 1 . . . . . 68 LEU H . 50395 1 112 . 1 . 1 72 72 LEU N N 15 121.223 0.3 . 1 . . . . . 68 LEU N . 50395 1 113 . 1 . 1 73 73 ALA H H 1 7.227 0.020 . 1 . . . . . 69 ALA H . 50395 1 114 . 1 . 1 73 73 ALA N N 15 118.843 0.3 . 1 . . . . . 69 ALA N . 50395 1 115 . 1 . 1 74 74 LYS H H 1 8.36 0.020 . 1 . . . . . 70 LYS H . 50395 1 116 . 1 . 1 74 74 LYS N N 15 115.637 0.3 . 1 . . . . . 70 LYS N . 50395 1 117 . 1 . 1 75 75 GLY H H 1 8.03 0.020 . 1 . . . . . 71 GLY H . 50395 1 118 . 1 . 1 75 75 GLY N N 15 110.652 0.3 . 1 . . . . . 71 GLY N . 50395 1 119 . 1 . 1 77 77 LEU H H 1 8.373 0.020 . 1 . . . . . 73 LEU H . 50395 1 120 . 1 . 1 77 77 LEU N N 15 122.869 0.3 . 1 . . . . . 73 LEU N . 50395 1 121 . 1 . 1 78 78 GLN H H 1 8.362 0.020 . 1 . . . . . 74 GLN H . 50395 1 122 . 1 . 1 78 78 GLN N N 15 116.897 0.3 . 1 . . . . . 74 GLN N . 50395 1 123 . 1 . 1 79 79 VAL H H 1 8.204 0.020 . 1 . . . . . 75 VAL H . 50395 1 124 . 1 . 1 79 79 VAL N N 15 120.57 0.3 . 1 . . . . . 75 VAL N . 50395 1 125 . 1 . 1 80 80 GLY H H 1 9.131 0.020 . 1 . . . . . 76 GLY H . 50395 1 126 . 1 . 1 80 80 GLY N N 15 118.532 0.3 . 1 . . . . . 76 GLY N . 50395 1 127 . 1 . 1 81 81 ASP H H 1 7.866 0.020 . 1 . . . . . 77 ASP H . 50395 1 128 . 1 . 1 81 81 ASP N N 15 119.67 0.3 . 1 . . . . . 77 ASP N . 50395 1 129 . 1 . 1 82 82 SER H H 1 7.824 0.020 . 1 . . . . . 78 SER H . 50395 1 130 . 1 . 1 82 82 SER N N 15 108.035 0.3 . 1 . . . . . 78 SER N . 50395 1 131 . 1 . 1 83 83 VAL H H 1 8.679 0.020 . 1 . . . . . 79 VAL H . 50395 1 132 . 1 . 1 83 83 VAL N N 15 117.484 0.3 . 1 . . . . . 79 VAL N . 50395 1 133 . 1 . 1 84 84 LEU H H 1 8.535 0.020 . 1 . . . . . 80 LEU H . 50395 1 134 . 1 . 1 84 84 LEU N N 15 131.988 0.3 . 1 . . . . . 80 LEU N . 50395 1 135 . 1 . 1 85 85 LEU H H 1 9.137 0.020 . 1 . . . . . 81 LEU H . 50395 1 136 . 1 . 1 85 85 LEU N N 15 131.004 0.3 . 1 . . . . . 81 LEU N . 50395 1 137 . 1 . 1 86 86 GLN H H 1 9.837 0.020 . 1 . . . . . 82 GLN H . 50395 1 138 . 1 . 1 86 86 GLN N N 15 121.391 0.3 . 1 . . . . . 82 GLN N . 50395 1 139 . 1 . 1 87 87 GLY H H 1 8.526 0.020 . 1 . . . . . 83 GLY H . 50395 1 140 . 1 . 1 87 87 GLY N N 15 104.529 0.3 . 1 . . . . . 83 GLY N . 50395 1 141 . 1 . 1 88 88 HIS H H 1 7.641 0.020 . 1 . . . . . 84 HIS H . 50395 1 142 . 1 . 1 88 88 HIS N N 15 113.95 0.3 . 1 . . . . . 84 HIS N . 50395 1 143 . 1 . 1 89 89 SER H H 1 8.583 0.020 . 1 . . . . . 85 SER H . 50395 1 144 . 1 . 1 89 89 SER N N 15 108.635 0.3 . 1 . . . . . 85 SER N . 50395 1 145 . 1 . 1 90 90 LEU H H 1 8.409 0.020 . 1 . . . . . 86 LEU H . 50395 1 146 . 1 . 1 90 90 LEU N N 15 122.528 0.3 . 1 . . . . . 86 LEU N . 50395 1 147 . 1 . 1 91 91 ALA H H 1 7.215 0.020 . 1 . . . . . 87 ALA H . 50395 1 148 . 1 . 1 91 91 ALA N N 15 115.854 0.3 . 1 . . . . . 87 ALA N . 50395 1 149 . 1 . 1 92 92 LYS H H 1 8.772 0.020 . 1 . . . . . 88 LYS H . 50395 1 150 . 1 . 1 92 92 LYS N N 15 122.357 0.3 . 1 . . . . . 88 LYS N . 50395 1 151 . 1 . 1 93 93 ASN H H 1 7.35 0.020 . 1 . . . . . 89 ASN H . 50395 1 152 . 1 . 1 93 93 ASN N N 15 108.322 0.3 . 1 . . . . . 89 ASN N . 50395 1 153 . 1 . 1 94 94 ILE H H 1 7.006 0.020 . 1 . . . . . 90 ILE H . 50395 1 154 . 1 . 1 94 94 ILE N N 15 119.591 0.3 . 1 . . . . . 90 ILE N . 50395 1 155 . 1 . 1 95 95 LEU H H 1 8.532 0.020 . 1 . . . . . 91 LEU H . 50395 1 156 . 1 . 1 95 95 LEU N N 15 129.75 0.3 . 1 . . . . . 91 LEU N . 50395 1 157 . 1 . 1 96 96 HIS H H 1 9.093 0.020 . 1 . . . . . 92 HIS H . 50395 1 158 . 1 . 1 96 96 HIS N N 15 129.97 0.3 . 1 . . . . . 92 HIS N . 50395 1 159 . 1 . 1 97 97 VAL H H 1 8.56 0.020 . 1 . . . . . 93 VAL H . 50395 1 160 . 1 . 1 97 97 VAL N N 15 120.967 0.3 . 1 . . . . . 93 VAL N . 50395 1 161 . 1 . 1 98 98 VAL H H 1 8.082 0.020 . 1 . . . . . 94 VAL H . 50395 1 162 . 1 . 1 98 98 VAL N N 15 126.566 0.3 . 1 . . . . . 94 VAL N . 50395 1 163 . 1 . 1 99 99 GLY H H 1 8.882 0.020 . 1 . . . . . 95 GLY H . 50395 1 164 . 1 . 1 99 99 GLY N N 15 114.602 0.3 . 1 . . . . . 95 GLY N . 50395 1 165 . 1 . 1 101 101 ASP H H 1 8.621 0.020 . 1 . . . . . 97 ASP H . 50395 1 166 . 1 . 1 101 101 ASP N N 15 120.699 0.3 . 1 . . . . . 97 ASP N . 50395 1 167 . 1 . 1 102 102 ALA H H 1 9.395 0.020 . 1 . . . . . 98 ALA H . 50395 1 168 . 1 . 1 102 102 ALA N N 15 130.331 0.3 . 1 . . . . . 98 ALA N . 50395 1 169 . 1 . 1 103 103 ARG H H 1 8.408 0.020 . 1 . . . . . 99 ARG H . 50395 1 170 . 1 . 1 103 103 ARG N N 15 119.538 0.3 . 1 . . . . . 99 ARG N . 50395 1 171 . 1 . 1 104 104 ALA H H 1 6.67 0.020 . 1 . . . . . 100 ALA H . 50395 1 172 . 1 . 1 104 104 ALA N N 15 118.662 0.3 . 1 . . . . . 100 ALA N . 50395 1 173 . 1 . 1 105 105 LYS H H 1 7.682 0.020 . 1 . . . . . 101 LYS H . 50395 1 174 . 1 . 1 105 105 LYS N N 15 113.365 0.3 . 1 . . . . . 101 LYS N . 50395 1 175 . 1 . 1 106 106 GLN H H 1 6.839 0.020 . 1 . . . . . 102 GLN H . 50395 1 176 . 1 . 1 106 106 GLN N N 15 116.46 0.3 . 1 . . . . . 102 GLN N . 50395 1 177 . 1 . 1 108 108 VAL H H 1 8.302 0.020 . 1 . . . . . 104 VAL H . 50395 1 178 . 1 . 1 108 108 VAL N N 15 128.062 0.3 . 1 . . . . . 104 VAL N . 50395 1 179 . 1 . 1 109 109 SER H H 1 8.306 0.020 . 1 . . . . . 105 SER H . 50395 1 180 . 1 . 1 109 109 SER N N 15 114.266 0.3 . 1 . . . . . 105 SER N . 50395 1 181 . 1 . 1 110 110 LEU H H 1 7.778 0.020 . 1 . . . . . 106 LEU H . 50395 1 182 . 1 . 1 110 110 LEU N N 15 124.546 0.3 . 1 . . . . . 106 LEU N . 50395 1 183 . 1 . 1 111 111 LEU H H 1 8.212 0.020 . 1 . . . . . 107 LEU H . 50395 1 184 . 1 . 1 111 111 LEU N N 15 119.811 0.3 . 1 . . . . . 107 LEU N . 50395 1 185 . 1 . 1 112 112 SER H H 1 7.606 0.020 . 1 . . . . . 108 SER H . 50395 1 186 . 1 . 1 112 112 SER N N 15 113.756 0.3 . 1 . . . . . 108 SER N . 50395 1 187 . 1 . 1 113 113 LYS H H 1 6.855 0.020 . 1 . . . . . 109 LYS H . 50395 1 188 . 1 . 1 113 113 LYS N N 15 120.05 0.3 . 1 . . . . . 109 LYS N . 50395 1 189 . 1 . 1 114 114 CYS H H 1 7.324 0.020 . 1 . . . . . 110 CYS H . 50395 1 190 . 1 . 1 114 114 CYS N N 15 117.643 0.3 . 1 . . . . . 110 CYS N . 50395 1 191 . 1 . 1 115 115 TYR H H 1 7.764 0.020 . 1 . . . . . 111 TYR H . 50395 1 192 . 1 . 1 115 115 TYR N N 15 112.925 0.3 . 1 . . . . . 111 TYR N . 50395 1 193 . 1 . 1 116 116 LYS H H 1 8.43 0.020 . 1 . . . . . 112 LYS H . 50395 1 194 . 1 . 1 116 116 LYS N N 15 119.788 0.3 . 1 . . . . . 112 LYS N . 50395 1 195 . 1 . 1 117 117 ALA H H 1 7.109 0.020 . 1 . . . . . 113 ALA H . 50395 1 196 . 1 . 1 117 117 ALA N N 15 119.478 0.3 . 1 . . . . . 113 ALA N . 50395 1 197 . 1 . 1 118 118 MET H H 1 7.331 0.020 . 1 . . . . . 114 MET H . 50395 1 198 . 1 . 1 118 118 MET N N 15 113.747 0.3 . 1 . . . . . 114 MET N . 50395 1 199 . 1 . 1 119 119 ASN H H 1 7.039 0.020 . 1 . . . . . 115 ASN H . 50395 1 200 . 1 . 1 119 119 ASN N N 15 110.889 0.3 . 1 . . . . . 115 ASN N . 50395 1 201 . 1 . 1 120 120 ALA H H 1 6.437 0.020 . 1 . . . . . 116 ALA H . 50395 1 202 . 1 . 1 120 120 ALA N N 15 119.889 0.3 . 1 . . . . . 116 ALA N . 50395 1 203 . 1 . 1 121 121 TYR H H 1 7.031 0.020 . 1 . . . . . 117 TYR H . 50395 1 204 . 1 . 1 121 121 TYR N N 15 118.977 0.3 . 1 . . . . . 117 TYR N . 50395 1 205 . 1 . 1 123 123 LEU H H 1 7.421 0.020 . 1 . . . . . 119 LEU H . 50395 1 206 . 1 . 1 123 123 LEU N N 15 118.046 0.3 . 1 . . . . . 119 LEU N . 50395 1 207 . 1 . 1 124 124 VAL H H 1 8.833 0.020 . 1 . . . . . 120 VAL H . 50395 1 208 . 1 . 1 124 124 VAL N N 15 130.279 0.3 . 1 . . . . . 120 VAL N . 50395 1 209 . 1 . 1 125 125 VAL H H 1 8.838 0.020 . 1 . . . . . 121 VAL H . 50395 1 210 . 1 . 1 125 125 VAL N N 15 127.76 0.3 . 1 . . . . . 121 VAL N . 50395 1 211 . 1 . 1 126 126 THR H H 1 9.021 0.020 . 1 . . . . . 122 THR H . 50395 1 212 . 1 . 1 126 126 THR N N 15 121.261 0.3 . 1 . . . . . 122 THR N . 50395 1 213 . 1 . 1 128 128 LEU H H 1 8.705 0.020 . 1 . . . . . 124 LEU H . 50395 1 214 . 1 . 1 128 128 LEU N N 15 117.267 0.3 . 1 . . . . . 124 LEU N . 50395 1 215 . 1 . 1 129 129 VAL H H 1 7.554 0.020 . 1 . . . . . 125 VAL H . 50395 1 216 . 1 . 1 129 129 VAL N N 15 128.756 0.3 . 1 . . . . . 125 VAL N . 50395 1 217 . 1 . 1 130 130 SER H H 1 8.759 0.020 . 1 . . . . . 126 SER H . 50395 1 218 . 1 . 1 130 130 SER N N 15 117.477 0.3 . 1 . . . . . 126 SER N . 50395 1 219 . 1 . 1 131 131 ALA H H 1 7.003 0.020 . 1 . . . . . 127 ALA H . 50395 1 220 . 1 . 1 131 131 ALA N N 15 119.746 0.3 . 1 . . . . . 127 ALA N . 50395 1 221 . 1 . 1 132 132 GLY H H 1 8.455 0.020 . 1 . . . . . 128 GLY H . 50395 1 222 . 1 . 1 132 132 GLY N N 15 110.706 0.3 . 1 . . . . . 128 GLY N . 50395 1 223 . 1 . 1 134 134 PHE H H 1 7.733 0.020 . 1 . . . . . 130 PHE H . 50395 1 224 . 1 . 1 134 134 PHE N N 15 118.914 0.3 . 1 . . . . . 130 PHE N . 50395 1 225 . 1 . 1 135 135 GLY H H 1 7.882 0.020 . 1 . . . . . 131 GLY H . 50395 1 226 . 1 . 1 135 135 GLY N N 15 102.639 0.3 . 1 . . . . . 131 GLY N . 50395 1 227 . 1 . 1 136 136 VAL H H 1 8.419 0.020 . 1 . . . . . 132 VAL H . 50395 1 228 . 1 . 1 136 136 VAL N N 15 123.362 0.3 . 1 . . . . . 132 VAL N . 50395 1 229 . 1 . 1 137 137 LYS H H 1 8.725 0.020 . 1 . . . . . 133 LYS H . 50395 1 230 . 1 . 1 137 137 LYS N N 15 128.747 0.3 . 1 . . . . . 133 LYS N . 50395 1 231 . 1 . 1 139 139 ALA H H 1 8.656 0.020 . 1 . . . . . 135 ALA H . 50395 1 232 . 1 . 1 139 139 ALA N N 15 115.471 0.3 . 1 . . . . . 135 ALA N . 50395 1 233 . 1 . 1 140 140 VAL H H 1 7.186 0.020 . 1 . . . . . 136 VAL H . 50395 1 234 . 1 . 1 140 140 VAL N N 15 118.209 0.3 . 1 . . . . . 136 VAL N . 50395 1 235 . 1 . 1 141 141 SER H H 1 7.402 0.020 . 1 . . . . . 137 SER H . 50395 1 236 . 1 . 1 141 141 SER N N 15 111.951 0.3 . 1 . . . . . 137 SER N . 50395 1 237 . 1 . 1 142 142 PHE H H 1 8.86 0.020 . 1 . . . . . 138 PHE H . 50395 1 238 . 1 . 1 142 142 PHE N N 15 116.865 0.3 . 1 . . . . . 138 PHE N . 50395 1 239 . 1 . 1 143 143 ASP H H 1 7.618 0.020 . 1 . . . . . 139 ASP H . 50395 1 240 . 1 . 1 143 143 ASP N N 15 118.515 0.3 . 1 . . . . . 139 ASP N . 50395 1 241 . 1 . 1 144 144 TYR H H 1 7.642 0.020 . 1 . . . . . 140 TYR H . 50395 1 242 . 1 . 1 144 144 TYR N N 15 115.392 0.3 . 1 . . . . . 140 TYR N . 50395 1 243 . 1 . 1 145 145 LEU H H 1 7.198 0.020 . 1 . . . . . 141 LEU H . 50395 1 244 . 1 . 1 145 145 LEU N N 15 121.503 0.3 . 1 . . . . . 141 LEU N . 50395 1 245 . 1 . 1 146 146 ILE H H 1 8.082 0.020 . 1 . . . . . 142 ILE H . 50395 1 246 . 1 . 1 146 146 ILE N N 15 116.98 0.3 . 1 . . . . . 142 ILE N . 50395 1 247 . 1 . 1 147 147 ARG H H 1 7.545 0.020 . 1 . . . . . 143 ARG H . 50395 1 248 . 1 . 1 147 147 ARG N N 15 118.097 0.3 . 1 . . . . . 143 ARG N . 50395 1 249 . 1 . 1 148 148 GLU H H 1 7.431 0.020 . 1 . . . . . 144 GLU H . 50395 1 250 . 1 . 1 148 148 GLU N N 15 114.003 0.3 . 1 . . . . . 144 GLU N . 50395 1 251 . 1 . 1 149 149 ALA H H 1 8.299 0.020 . 1 . . . . . 145 ALA H . 50395 1 252 . 1 . 1 149 149 ALA N N 15 122.182 0.3 . 1 . . . . . 145 ALA N . 50395 1 253 . 1 . 1 150 150 LYS H H 1 9.076 0.020 . 1 . . . . . 146 LYS H . 50395 1 254 . 1 . 1 150 150 LYS N N 15 122.512 0.3 . 1 . . . . . 146 LYS N . 50395 1 255 . 1 . 1 151 151 THR H H 1 7.059 0.020 . 1 . . . . . 147 THR H . 50395 1 256 . 1 . 1 151 151 THR N N 15 115.779 0.3 . 1 . . . . . 147 THR N . 50395 1 257 . 1 . 1 152 152 ARG H H 1 7.364 0.020 . 1 . . . . . 148 ARG H . 50395 1 258 . 1 . 1 152 152 ARG N N 15 120.276 0.3 . 1 . . . . . 148 ARG N . 50395 1 259 . 1 . 1 153 153 VAL H H 1 8.705 0.020 . 1 . . . . . 149 VAL H . 50395 1 260 . 1 . 1 153 153 VAL N N 15 126.227 0.3 . 1 . . . . . 149 VAL N . 50395 1 261 . 1 . 1 154 154 LEU H H 1 9.189 0.020 . 1 . . . . . 150 LEU H . 50395 1 262 . 1 . 1 154 154 LEU N N 15 129.116 0.3 . 1 . . . . . 150 LEU N . 50395 1 263 . 1 . 1 155 155 VAL H H 1 8.958 0.020 . 1 . . . . . 151 VAL H . 50395 1 264 . 1 . 1 155 155 VAL N N 15 124.893 0.3 . 1 . . . . . 151 VAL N . 50395 1 265 . 1 . 1 156 156 VAL H H 1 8.91 0.020 . 1 . . . . . 152 VAL H . 50395 1 266 . 1 . 1 156 156 VAL N N 15 128.244 0.3 . 1 . . . . . 152 VAL N . 50395 1 267 . 1 . 1 157 157 VAL H H 1 9.074 0.020 . 1 . . . . . 153 VAL H . 50395 1 268 . 1 . 1 157 157 VAL N N 15 123.18 0.3 . 1 . . . . . 153 VAL N . 50395 1 269 . 1 . 1 159 159 SER H H 1 7.15 0.020 . 1 . . . . . 155 SER H . 50395 1 270 . 1 . 1 159 159 SER N N 15 113.049 0.3 . 1 . . . . . 155 SER N . 50395 1 271 . 1 . 1 160 160 GLN H H 1 9.238 0.020 . 1 . . . . . 156 GLN H . 50395 1 272 . 1 . 1 160 160 GLN N N 15 129.932 0.3 . 1 . . . . . 156 GLN N . 50395 1 273 . 1 . 1 161 161 ASP H H 1 8.253 0.020 . 1 . . . . . 157 ASP H . 50395 1 274 . 1 . 1 161 161 ASP N N 15 118.972 0.3 . 1 . . . . . 157 ASP N . 50395 1 275 . 1 . 1 162 162 VAL H H 1 7.472 0.020 . 1 . . . . . 158 VAL H . 50395 1 276 . 1 . 1 162 162 VAL N N 15 121.775 0.3 . 1 . . . . . 158 VAL N . 50395 1 277 . 1 . 1 163 163 TYR H H 1 8.248 0.020 . 1 . . . . . 159 TYR H . 50395 1 278 . 1 . 1 163 163 TYR N N 15 120.53 0.3 . 1 . . . . . 159 TYR N . 50395 1 279 . 1 . 1 164 164 LYS H H 1 8.656 0.020 . 1 . . . . . 160 LYS H . 50395 1 280 . 1 . 1 164 164 LYS N N 15 118.736 0.3 . 1 . . . . . 160 LYS N . 50395 1 281 . 1 . 1 165 165 SER H H 1 7.533 0.020 . 1 . . . . . 161 SER H . 50395 1 282 . 1 . 1 165 165 SER N N 15 113.436 0.3 . 1 . . . . . 161 SER N . 50395 1 283 . 1 . 1 166 166 LEU H H 1 7.171 0.020 . 1 . . . . . 162 LEU H . 50395 1 284 . 1 . 1 166 166 LEU N N 15 119.068 0.3 . 1 . . . . . 162 LEU N . 50395 1 285 . 1 . 1 167 167 THR H H 1 7.092 0.020 . 1 . . . . . 163 THR H . 50395 1 286 . 1 . 1 167 167 THR N N 15 106.493 0.3 . 1 . . . . . 163 THR N . 50395 1 287 . 1 . 1 168 168 ILE H H 1 7.027 0.020 . 1 . . . . . 164 ILE H . 50395 1 288 . 1 . 1 168 168 ILE N N 15 125.807 0.3 . 1 . . . . . 164 ILE N . 50395 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 50395 _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' . . . 50395 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 . . 50395 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 8.063 0.020 . 1 . . . . . 2 LEU H . 50395 2 2 . 1 . 1 6 6 LEU N N 15 116.352 0.3 . 1 . . . . . 2 LEU N . 50395 2 3 . 1 . 1 7 7 SER H H 1 7.864 0.020 . 1 . . . . . 3 SER H . 50395 2 4 . 1 . 1 7 7 SER N N 15 113.65 0.3 . 1 . . . . . 3 SER N . 50395 2 5 . 1 . 1 8 8 ASN H H 1 7.892 0.020 . 1 . . . . . 4 ASN H . 50395 2 6 . 1 . 1 8 8 ASN N N 15 116.747 0.3 . 1 . . . . . 4 ASN N . 50395 2 7 . 1 . 1 9 9 PHE H H 1 7.916 0.020 . 1 . . . . . 5 PHE H . 50395 2 8 . 1 . 1 9 9 PHE N N 15 117.485 0.3 . 1 . . . . . 5 PHE N . 50395 2 9 . 1 . 1 10 10 GLU H H 1 9.6 0.020 . 1 . . . . . 6 GLU H . 50395 2 10 . 1 . 1 10 10 GLU N N 15 129.615 0.3 . 1 . . . . . 6 GLU N . 50395 2 11 . 1 . 1 11 11 HIS H H 1 8.299 0.020 . 1 . . . . . 7 HIS H . 50395 2 12 . 1 . 1 11 11 HIS N N 15 120.666 0.3 . 1 . . . . . 7 HIS N . 50395 2 13 . 1 . 1 12 12 LYS H H 1 9.198 0.020 . 1 . . . . . 8 LYS H . 50395 2 14 . 1 . 1 12 12 LYS N N 15 119.334 0.3 . 1 . . . . . 8 LYS N . 50395 2 15 . 1 . 1 14 14 ILE H H 1 8.834 0.020 . 1 . . . . . 10 ILE H . 50395 2 16 . 1 . 1 14 14 ILE N N 15 129.847 0.3 . 1 . . . . . 10 ILE N . 50395 2 17 . 1 . 1 15 15 THR H H 1 8.468 0.020 . 1 . . . . . 11 THR H . 50395 2 18 . 1 . 1 15 15 THR N N 15 110.061 0.3 . 1 . . . . . 11 THR N . 50395 2 19 . 1 . 1 16 16 GLU H H 1 8.953 0.3 . 1 . . . . . 12 GLU H . 50395 2 20 . 1 . 1 16 16 GLU N N 15 116.645 0.3 . 1 . . . . . 12 GLU N . 50395 2 21 . 1 . 1 17 17 CYS H H 1 7.676 0.020 . 1 . . . . . 13 CYS H . 50395 2 22 . 1 . 1 17 17 CYS N N 15 112.738 0.3 . 1 . . . . . 13 CYS N . 50395 2 23 . 1 . 1 19 19 THR H H 1 8.49 0.020 . 1 . . . . . 15 THR H . 50395 2 24 . 1 . 1 19 19 THR N N 15 126.988 0.3 . 1 . . . . . 15 THR N . 50395 2 25 . 1 . 1 20 20 ILE H H 1 9.123 0.020 . 1 . . . . . 16 ILE H . 50395 2 26 . 1 . 1 20 20 ILE N N 15 126.476 0.3 . 1 . . . . . 16 ILE N . 50395 2 27 . 1 . 1 21 21 VAL H H 1 9.519 0.020 . 1 . . . . . 17 VAL H . 50395 2 28 . 1 . 1 21 21 VAL N N 15 128.152 0.3 . 1 . . . . . 17 VAL N . 50395 2 29 . 1 . 1 22 22 LEU H H 1 8.292 0.020 . 1 . . . . . 18 LEU H . 50395 2 30 . 1 . 1 22 22 LEU N N 15 129.645 0.3 . 1 . . . . . 18 LEU N . 50395 2 31 . 1 . 1 23 23 GLY H H 1 8.628 0.020 . 1 . . . . . 19 GLY H . 50395 2 32 . 1 . 1 23 23 GLY N N 15 114.196 0.3 . 1 . . . . . 19 GLY N . 50395 2 33 . 1 . 1 24 24 ASP H H 1 7.648 0.020 . 1 . . . . . 20 ASP H . 50395 2 34 . 1 . 1 24 24 ASP N N 15 118.111 0.3 . 1 . . . . . 20 ASP N . 50395 2 35 . 1 . 1 26 26 ILE H H 1 8.272 0.020 . 1 . . . . . 22 ILE H . 50395 2 36 . 1 . 1 26 26 ILE N N 15 115.665 0.3 . 1 . . . . . 22 ILE N . 50395 2 37 . 1 . 1 27 27 GLN H H 1 7.454 0.020 . 1 . . . . . 23 GLN H . 50395 2 38 . 1 . 1 27 27 GLN N N 15 119.435 0.3 . 1 . . . . . 23 GLN N . 50395 2 39 . 1 . 1 28 28 VAL H H 1 7.997 0.020 . 1 . . . . . 24 VAL H . 50395 2 40 . 1 . 1 28 28 VAL N N 15 119.468 0.3 . 1 . . . . . 24 VAL N . 50395 2 41 . 1 . 1 29 29 ALA H H 1 8.203 0.020 . 1 . . . . . 25 ALA H . 50395 2 42 . 1 . 1 29 29 ALA N N 15 120.671 0.3 . 1 . . . . . 25 ALA N . 50395 2 43 . 1 . 1 30 30 LYS H H 1 7.533 0.020 . 1 . . . . . 26 LYS H . 50395 2 44 . 1 . 1 30 30 LYS N N 15 115.737 0.3 . 1 . . . . . 26 LYS N . 50395 2 45 . 1 . 1 31 31 CYS H H 1 7.622 0.020 . 1 . . . . . 27 CYS H . 50395 2 46 . 1 . 1 31 31 CYS N N 15 115.104 0.3 . 1 . . . . . 27 CYS N . 50395 2 47 . 1 . 1 32 32 TYR H H 1 7.618 0.020 . 1 . . . . . 28 TYR H . 50395 2 48 . 1 . 1 32 32 TYR N N 15 117.826 0.3 . 1 . . . . . 28 TYR N . 50395 2 49 . 1 . 1 33 33 GLY H H 1 8.737 0.020 . 1 . . . . . 29 GLY H . 50395 2 50 . 1 . 1 33 33 GLY N N 15 112.898 0.3 . 1 . . . . . 29 GLY N . 50395 2 51 . 1 . 1 34 34 GLU H H 1 9.02 0.020 . 1 . . . . . 30 GLU H . 50395 2 52 . 1 . 1 34 34 GLU N N 15 117.568 0.3 . 1 . . . . . 30 GLU N . 50395 2 53 . 1 . 1 35 35 SER H H 1 8.012 0.020 . 1 . . . . . 31 SER H . 50395 2 54 . 1 . 1 35 35 SER N N 15 115.304 0.3 . 1 . . . . . 31 SER N . 50395 2 55 . 1 . 1 36 36 VAL H H 1 7.609 0.020 . 1 . . . . . 32 VAL H . 50395 2 56 . 1 . 1 36 36 VAL N N 15 119.396 0.3 . 1 . . . . . 32 VAL N . 50395 2 57 . 1 . 1 37 37 LEU H H 1 7.457 0.020 . 1 . . . . . 33 LEU H . 50395 2 58 . 1 . 1 37 37 LEU N N 15 128.814 0.3 . 1 . . . . . 33 LEU N . 50395 2 59 . 1 . 1 39 39 ASN H H 1 8.284 0.020 . 1 . . . . . 35 ASN H . 50395 2 60 . 1 . 1 39 39 ASN N N 15 119.07 0.3 . 1 . . . . . 35 ASN N . 50395 2 61 . 1 . 1 40 40 ALA H H 1 5.988 0.020 . 1 . . . . . 36 ALA H . 50395 2 62 . 1 . 1 40 40 ALA N N 15 131.25 0.3 . 1 . . . . . 36 ALA N . 50395 2 63 . 1 . 1 41 41 ALA H H 1 131.25 0.020 . 1 . . . . . 37 ALA H . 50395 2 64 . 1 . 1 41 41 ALA N N 15 126.921 0.3 . 1 . . . . . 37 ALA N . 50395 2 65 . 1 . 1 42 42 ASN H H 1 7.286 0.020 . 1 . . . . . 38 ASN H . 50395 2 66 . 1 . 1 42 42 ASN N N 15 112.106 0.3 . 1 . . . . . 38 ASN N . 50395 2 67 . 1 . 1 43 43 THR H H 1 8.417 0.020 . 1 . . . . . 39 THR H . 50395 2 68 . 1 . 1 43 43 THR N N 15 107.675 0.3 . 1 . . . . . 39 THR N . 50395 2 69 . 1 . 1 44 44 HIS H H 1 7.457 0.020 . 1 . . . . . 40 HIS H . 50395 2 70 . 1 . 1 44 44 HIS N N 15 114.216 0.3 . 1 . . . . . 40 HIS N . 50395 2 71 . 1 . 1 45 45 LEU H H 1 8.132 0.020 . 1 . . . . . 41 LEU H . 50395 2 72 . 1 . 1 45 45 LEU N N 15 115.421 0.3 . 1 . . . . . 41 LEU N . 50395 2 73 . 1 . 1 46 46 LYS H H 1 8.138 0.020 . 1 . . . . . 42 LYS H . 50395 2 74 . 1 . 1 46 46 LYS N N 15 116.102 0.3 . 1 . . . . . 42 LYS N . 50395 2 75 . 1 . 1 48 48 GLY H H 1 8.023 0.020 . 1 . . . . . 44 GLY H . 50395 2 76 . 1 . 1 48 48 GLY N N 15 109.778 0.3 . 1 . . . . . 44 GLY N . 50395 2 77 . 1 . 1 49 49 GLY H H 1 8.014 0.020 . 1 . . . . . 45 GLY H . 50395 2 78 . 1 . 1 49 49 GLY N N 15 108.972 0.3 . 1 . . . . . 45 GLY N . 50395 2 79 . 1 . 1 50 50 GLY H H 1 8.565 0.020 . 1 . . . . . 46 GLY H . 50395 2 80 . 1 . 1 50 50 GLY N N 15 108.117 0.3 . 1 . . . . . 46 GLY N . 50395 2 81 . 1 . 1 51 51 ILE H H 1 9.82 0.020 . 1 . . . . . 47 ILE H . 50395 2 82 . 1 . 1 51 51 ILE N N 15 127.261 0.3 . 1 . . . . . 47 ILE N . 50395 2 83 . 1 . 1 52 52 ALA H H 1 8.889 0.020 . 1 . . . . . 48 ALA H . 50395 2 84 . 1 . 1 53 53 GLY N N 15 127.987 0.3 . 1 . . . . . 49 GLY N . 50395 2 85 . 1 . 1 54 54 ALA H H 1 7.997 0.3 . 1 . . . . . 50 ALA H . 50395 2 86 . 1 . 1 54 54 ALA N N 15 127.152 0.3 . 1 . . . . . 50 ALA N . 50395 2 87 . 1 . 1 55 55 ILE H H 1 9.143 0.020 . 1 . . . . . 51 ILE H . 50395 2 88 . 1 . 1 55 55 ILE N N 15 123.083 0.3 . 1 . . . . . 51 ILE N . 50395 2 89 . 1 . 1 56 56 ASN H H 1 8.696 0.020 . 1 . . . . . 52 ASN H . 50395 2 90 . 1 . 1 56 56 ASN N N 15 117.326 0.3 . 1 . . . . . 52 ASN N . 50395 2 91 . 1 . 1 57 57 ALA H H 1 8.775 0.020 . 1 . . . . . 53 ALA H . 50395 2 92 . 1 . 1 57 57 ALA N N 15 124.376 0.3 . 1 . . . . . 53 ALA N . 50395 2 93 . 1 . 1 58 58 ALA H H 1 8.248 0.020 . 1 . . . . . 54 ALA H . 50395 2 94 . 1 . 1 58 58 ALA N N 15 123.007 0.3 . 1 . . . . . 54 ALA N . 50395 2 95 . 1 . 1 59 59 SER H H 1 7.862 0.020 . 1 . . . . . 55 SER H . 50395 2 96 . 1 . 1 59 59 SER N N 15 111.529 0.3 . 1 . . . . . 55 SER N . 50395 2 97 . 1 . 1 60 60 LYS H H 1 8.407 0.020 . 1 . . . . . 56 LYS H . 50395 2 98 . 1 . 1 60 60 LYS N N 15 121.443 0.3 . 1 . . . . . 56 LYS N . 50395 2 99 . 1 . 1 61 61 GLY H H 1 7.818 0.020 . 1 . . . . . 57 GLY H . 50395 2 100 . 1 . 1 61 61 GLY N N 15 103.964 0.3 . 1 . . . . . 57 GLY N . 50395 2 101 . 1 . 1 62 62 ALA H H 1 7.735 0.020 . 1 . . . . . 58 ALA H . 50395 2 102 . 1 . 1 62 62 ALA N N 15 125.51 0.3 . 1 . . . . . 58 ALA N . 50395 2 103 . 1 . 1 63 63 VAL H H 1 8.121 0.020 . 1 . . . . . 59 VAL H . 50395 2 104 . 1 . 1 63 63 VAL N N 15 117.247 0.3 . 1 . . . . . 59 VAL N . 50395 2 105 . 1 . 1 64 64 GLN H H 1 8.198 0.020 . 1 . . . . . 60 GLN H . 50395 2 106 . 1 . 1 64 64 GLN N N 15 123.582 0.3 . 1 . . . . . 60 GLN N . 50395 2 107 . 1 . 1 66 66 GLU H H 1 7.786 0.020 . 1 . . . . . 62 GLU H . 50395 2 108 . 1 . 1 66 66 GLU N N 15 118.984 0.3 . 1 . . . . . 62 GLU N . 50395 2 109 . 1 . 1 67 67 SER H H 1 8.333 0.020 . 1 . . . . . 63 SER H . 50395 2 110 . 1 . 1 67 67 SER N N 15 116.988 0.3 . 1 . . . . . 63 SER N . 50395 2 111 . 1 . 1 68 68 ASP H H 1 8.854 0.020 . 1 . . . . . 64 ASP H . 50395 2 112 . 1 . 1 68 68 ASP N N 15 123.069 0.3 . 1 . . . . . 64 ASP N . 50395 2 113 . 1 . 1 70 70 TYR H H 1 8.102 0.3 . 1 . . . . . 66 TYR H . 50395 2 114 . 1 . 1 70 70 TYR N N 15 122.779 0.3 . 1 . . . . . 66 TYR N . 50395 2 115 . 1 . 1 71 71 ILE H H 1 8.584 0.020 . 1 . . . . . 67 ILE H . 50395 2 116 . 1 . 1 71 71 ILE N N 15 120.223 0.3 . 1 . . . . . 67 ILE N . 50395 2 117 . 1 . 1 72 72 LEU H H 1 7.918 0.020 . 1 . . . . . 68 LEU H . 50395 2 118 . 1 . 1 72 72 LEU N N 15 121.298 0.3 . 1 . . . . . 68 LEU N . 50395 2 119 . 1 . 1 73 73 ALA H H 1 7.311 0.020 . 1 . . . . . 69 ALA H . 50395 2 120 . 1 . 1 73 73 ALA N N 15 118.899 0.3 . 1 . . . . . 69 ALA N . 50395 2 121 . 1 . 1 74 74 LYS H H 1 8.414 0.020 . 1 . . . . . 70 LYS H . 50395 2 122 . 1 . 1 74 74 LYS N N 15 115.737 0.3 . 1 . . . . . 70 LYS N . 50395 2 123 . 1 . 1 75 75 GLY H H 1 8.106 0.020 . 1 . . . . . 71 GLY H . 50395 2 124 . 1 . 1 75 75 GLY N N 15 110.646 0.3 . 1 . . . . . 71 GLY N . 50395 2 125 . 1 . 1 77 77 LEU H H 1 8.328 0.020 . 1 . . . . . 73 LEU H . 50395 2 126 . 1 . 1 77 77 LEU N N 15 123.268 0.3 . 1 . . . . . 73 LEU N . 50395 2 127 . 1 . 1 78 78 GLN H H 1 8.448 0.020 . 1 . . . . . 74 GLN H . 50395 2 128 . 1 . 1 78 78 GLN N N 15 117.067 0.3 . 1 . . . . . 74 GLN N . 50395 2 129 . 1 . 1 79 79 VAL H H 1 8.105 0.020 . 1 . . . . . 75 VAL H . 50395 2 130 . 1 . 1 79 79 VAL N N 15 120.697 0.3 . 1 . . . . . 75 VAL N . 50395 2 131 . 1 . 1 80 80 GLY H H 1 9.321 0.020 . 1 . . . . . 76 GLY H . 50395 2 132 . 1 . 1 80 80 GLY N N 15 118.439 0.3 . 1 . . . . . 76 GLY N . 50395 2 133 . 1 . 1 81 81 ASP H H 1 7.921 0.020 . 1 . . . . . 77 ASP H . 50395 2 134 . 1 . 1 81 81 ASP N N 15 119.685 0.3 . 1 . . . . . 77 ASP N . 50395 2 135 . 1 . 1 82 82 SER H H 1 7.87 0.020 . 1 . . . . . 78 SER H . 50395 2 136 . 1 . 1 82 82 SER N N 15 107.749 0.3 . 1 . . . . . 78 SER N . 50395 2 137 . 1 . 1 83 83 VAL H H 1 8.734 0.020 . 1 . . . . . 79 VAL H . 50395 2 138 . 1 . 1 83 83 VAL N N 15 117.346 0.3 . 1 . . . . . 79 VAL N . 50395 2 139 . 1 . 1 84 84 LEU H H 1 8.569 0.020 . 1 . . . . . 80 LEU H . 50395 2 140 . 1 . 1 84 84 LEU N N 15 131.859 0.3 . 1 . . . . . 80 LEU N . 50395 2 141 . 1 . 1 85 85 LEU H H 1 9.2 0.020 . 1 . . . . . 81 LEU H . 50395 2 142 . 1 . 1 85 85 LEU N N 15 130.782 0.3 . 1 . . . . . 81 LEU N . 50395 2 143 . 1 . 1 86 86 GLN H H 1 9.899 0.020 . 1 . . . . . 82 GLN H . 50395 2 144 . 1 . 1 86 86 GLN N N 15 121.402 0.3 . 1 . . . . . 82 GLN N . 50395 2 145 . 1 . 1 87 87 GLY H H 1 8.591 0.020 . 1 . . . . . 83 GLY H . 50395 2 146 . 1 . 1 87 87 GLY N N 15 104.781 0.3 . 1 . . . . . 83 GLY N . 50395 2 147 . 1 . 1 88 88 HIS H H 1 7.813 0.020 . 1 . . . . . 84 HIS H . 50395 2 148 . 1 . 1 88 88 HIS N N 15 113.776 0.3 . 1 . . . . . 84 HIS N . 50395 2 149 . 1 . 1 89 89 SER H H 1 8.684 0.020 . 1 . . . . . 85 SER H . 50395 2 150 . 1 . 1 89 89 SER N N 15 108.646 0.3 . 1 . . . . . 85 SER N . 50395 2 151 . 1 . 1 90 90 LEU H H 1 8.483 0.020 . 1 . . . . . 86 LEU H . 50395 2 152 . 1 . 1 90 90 LEU N N 15 123 0.3 . 1 . . . . . 86 LEU N . 50395 2 153 . 1 . 1 91 91 ALA H H 1 7.264 0.020 . 1 . . . . . 87 ALA H . 50395 2 154 . 1 . 1 91 91 ALA N N 15 115.466 0.3 . 1 . . . . . 87 ALA N . 50395 2 155 . 1 . 1 92 92 LYS H H 1 8.832 0.020 . 1 . . . . . 88 LYS H . 50395 2 156 . 1 . 1 92 92 LYS N N 15 122.444 0.3 . 1 . . . . . 88 LYS N . 50395 2 157 . 1 . 1 93 93 ASN H H 1 7.436 0.020 . 1 . . . . . 89 ASN H . 50395 2 158 . 1 . 1 93 93 ASN N N 15 108.441 0.3 . 1 . . . . . 89 ASN N . 50395 2 159 . 1 . 1 94 94 ILE H H 1 7.191 0.020 . 1 . . . . . 90 ILE H . 50395 2 160 . 1 . 1 94 94 ILE N N 15 119.56 0.3 . 1 . . . . . 90 ILE N . 50395 2 161 . 1 . 1 95 95 LEU H H 1 8.641 0.020 . 1 . . . . . 91 LEU H . 50395 2 162 . 1 . 1 95 95 LEU N N 15 130.049 0.3 . 1 . . . . . 91 LEU N . 50395 2 163 . 1 . 1 96 96 HIS H H 1 9.136 0.020 . 1 . . . . . 92 HIS H . 50395 2 164 . 1 . 1 96 96 HIS N N 15 129.841 0.3 . 1 . . . . . 92 HIS N . 50395 2 165 . 1 . 1 97 97 VAL H H 1 8.687 0.020 . 1 . . . . . 93 VAL H . 50395 2 166 . 1 . 1 97 97 VAL N N 15 120.281 0.3 . 1 . . . . . 93 VAL N . 50395 2 167 . 1 . 1 98 98 VAL H H 1 7.948 0.020 . 1 . . . . . 94 VAL H . 50395 2 168 . 1 . 1 98 98 VAL N N 15 124.392 0.3 . 1 . . . . . 94 VAL N . 50395 2 169 . 1 . 1 99 99 GLY H H 1 8.848 0.020 . 1 . . . . . 95 GLY H . 50395 2 170 . 1 . 1 99 99 GLY N N 15 115.249 0.3 . 1 . . . . . 95 GLY N . 50395 2 171 . 1 . 1 101 101 ASP H H 1 8.533 0.020 . 1 . . . . . 97 ASP H . 50395 2 172 . 1 . 1 101 101 ASP N N 15 120.132 0.3 . 1 . . . . . 97 ASP N . 50395 2 173 . 1 . 1 102 102 ALA H H 1 9.447 0.020 . 1 . . . . . 98 ALA H . 50395 2 174 . 1 . 1 102 102 ALA N N 15 130.209 0.3 . 1 . . . . . 98 ALA N . 50395 2 175 . 1 . 1 103 103 ARG H H 1 8.487 0.020 . 1 . . . . . 99 ARG H . 50395 2 176 . 1 . 1 103 103 ARG N N 15 119.472 0.3 . 1 . . . . . 99 ARG N . 50395 2 177 . 1 . 1 104 104 ALA H H 1 6.748 0.020 . 1 . . . . . 100 ALA H . 50395 2 178 . 1 . 1 104 104 ALA N N 15 118.919 0.3 . 1 . . . . . 100 ALA N . 50395 2 179 . 1 . 1 105 105 LYS H H 1 7.754 0.020 . 1 . . . . . 101 LYS H . 50395 2 180 . 1 . 1 105 105 LYS N N 15 113.312 0.3 . 1 . . . . . 101 LYS N . 50395 2 181 . 1 . 1 108 108 VAL H H 1 8.311 0.020 . 1 . . . . . 104 VAL H . 50395 2 182 . 1 . 1 108 108 VAL N N 15 127.76 0.3 . 1 . . . . . 104 VAL N . 50395 2 183 . 1 . 1 109 109 SER H H 1 8.39 0.020 . 1 . . . . . 105 SER H . 50395 2 184 . 1 . 1 109 109 SER N N 15 114.321 0.3 . 1 . . . . . 105 SER N . 50395 2 185 . 1 . 1 110 110 LEU H H 1 7.879 0.020 . 1 . . . . . 106 LEU H . 50395 2 186 . 1 . 1 110 110 LEU N N 15 124.785 0.3 . 1 . . . . . 106 LEU N . 50395 2 187 . 1 . 1 111 111 LEU H H 1 8.261 0.020 . 1 . . . . . 107 LEU H . 50395 2 188 . 1 . 1 111 111 LEU N N 15 120.187 0.3 . 1 . . . . . 107 LEU N . 50395 2 189 . 1 . 1 112 112 SER H H 1 7.689 0.020 . 1 . . . . . 108 SER H . 50395 2 190 . 1 . 1 112 112 SER N N 15 113.697 0.3 . 1 . . . . . 108 SER N . 50395 2 191 . 1 . 1 113 113 LYS H H 1 6.947 0.020 . 1 . . . . . 109 LYS H . 50395 2 192 . 1 . 1 113 113 LYS N N 15 119.923 0.3 . 1 . . . . . 109 LYS N . 50395 2 193 . 1 . 1 114 114 CYS H H 1 7.349 0.020 . 1 . . . . . 110 CYS H . 50395 2 194 . 1 . 1 114 114 CYS N N 15 117.542 0.3 . 1 . . . . . 110 CYS N . 50395 2 195 . 1 . 1 115 115 TYR H H 1 7.848 0.020 . 1 . . . . . 111 TYR H . 50395 2 196 . 1 . 1 115 115 TYR N N 15 113.012 0.3 . 1 . . . . . 111 TYR N . 50395 2 197 . 1 . 1 116 116 LYS H H 1 8.484 0.020 . 1 . . . . . 112 LYS H . 50395 2 198 . 1 . 1 116 116 LYS N N 15 119.831 0.3 . 1 . . . . . 112 LYS N . 50395 2 199 . 1 . 1 117 117 ALA H H 1 7.174 0.020 . 1 . . . . . 113 ALA H . 50395 2 200 . 1 . 1 117 117 ALA N N 15 119.456 0.3 . 1 . . . . . 113 ALA N . 50395 2 201 . 1 . 1 118 118 MET H H 1 7.413 0.020 . 1 . . . . . 114 MET H . 50395 2 202 . 1 . 1 118 118 MET N N 15 113.701 0.3 . 1 . . . . . 114 MET N . 50395 2 203 . 1 . 1 119 119 ASN H H 1 7.122 0.020 . 1 . . . . . 115 ASN H . 50395 2 204 . 1 . 1 119 119 ASN N N 15 111.01 0.3 . 1 . . . . . 115 ASN N . 50395 2 205 . 1 . 1 120 120 ALA H H 1 6.536 0.020 . 1 . . . . . 116 ALA H . 50395 2 206 . 1 . 1 120 120 ALA N N 15 120.007 0.3 . 1 . . . . . 116 ALA N . 50395 2 207 . 1 . 1 121 121 TYR H H 1 7.146 0.020 . 1 . . . . . 117 TYR H . 50395 2 208 . 1 . 1 121 121 TYR N N 15 118.815 0.3 . 1 . . . . . 117 TYR N . 50395 2 209 . 1 . 1 123 123 LEU H H 1 7.472 0.020 . 1 . . . . . 119 LEU H . 50395 2 210 . 1 . 1 123 123 LEU N N 15 117.983 0.3 . 1 . . . . . 119 LEU N . 50395 2 211 . 1 . 1 124 124 VAL H H 1 8.89 0.020 . 1 . . . . . 120 VAL H . 50395 2 212 . 1 . 1 124 124 VAL N N 15 130.265 0.3 . 1 . . . . . 120 VAL N . 50395 2 213 . 1 . 1 125 125 VAL H H 1 8.943 0.020 . 1 . . . . . 121 VAL H . 50395 2 214 . 1 . 1 125 125 VAL N N 15 127.973 0.3 . 1 . . . . . 121 VAL N . 50395 2 215 . 1 . 1 126 126 THR H H 1 9.088 0.020 . 1 . . . . . 122 THR H . 50395 2 216 . 1 . 1 126 126 THR N N 15 121.289 0.3 . 1 . . . . . 122 THR N . 50395 2 217 . 1 . 1 128 128 LEU H H 1 8.809 0.020 . 1 . . . . . 124 LEU H . 50395 2 218 . 1 . 1 128 128 LEU N N 15 117.678 0.3 . 1 . . . . . 124 LEU N . 50395 2 219 . 1 . 1 129 129 VAL H H 1 7.455 0.020 . 1 . . . . . 125 VAL H . 50395 2 220 . 1 . 1 129 129 VAL N N 15 127.829 0.3 . 1 . . . . . 125 VAL N . 50395 2 221 . 1 . 1 130 130 SER H H 1 8.919 0.020 . 1 . . . . . 126 SER H . 50395 2 222 . 1 . 1 130 130 SER N N 15 118.505 0.3 . 1 . . . . . 126 SER N . 50395 2 223 . 1 . 1 131 131 ALA H H 1 7.141 0.020 . 1 . . . . . 127 ALA H . 50395 2 224 . 1 . 1 131 131 ALA N N 15 119.508 0.3 . 1 . . . . . 127 ALA N . 50395 2 225 . 1 . 1 132 132 GLY H H 1 7.803 0.020 . 1 . . . . . 128 GLY H . 50395 2 226 . 1 . 1 132 132 GLY N N 15 110.023 0.3 . 1 . . . . . 128 GLY N . 50395 2 227 . 1 . 1 134 134 PHE H H 1 8.337 0.020 . 1 . . . . . 130 PHE H . 50395 2 228 . 1 . 1 134 134 PHE N N 15 120.806 0.3 . 1 . . . . . 130 PHE N . 50395 2 229 . 1 . 1 135 135 GLY H H 1 7.803 0.020 . 1 . . . . . 131 GLY H . 50395 2 230 . 1 . 1 135 135 GLY N N 15 102.712 0.3 . 1 . . . . . 131 GLY N . 50395 2 231 . 1 . 1 136 136 VAL H H 1 8.355 0.020 . 1 . . . . . 132 VAL H . 50395 2 232 . 1 . 1 136 136 VAL N N 15 122.652 0.3 . 1 . . . . . 132 VAL N . 50395 2 233 . 1 . 1 137 137 LYS H H 1 8.648 0.020 . 1 . . . . . 133 LYS H . 50395 2 234 . 1 . 1 137 137 LYS N N 15 128.022 0.3 . 1 . . . . . 133 LYS N . 50395 2 235 . 1 . 1 139 139 ALA H H 1 8.675 0.020 . 1 . . . . . 135 ALA H . 50395 2 236 . 1 . 1 139 139 ALA N N 15 115.399 0.3 . 1 . . . . . 135 ALA N . 50395 2 237 . 1 . 1 140 140 VAL H H 1 7.282 0.020 . 1 . . . . . 136 VAL H . 50395 2 238 . 1 . 1 140 140 VAL N N 15 117.892 0.3 . 1 . . . . . 136 VAL N . 50395 2 239 . 1 . 1 141 141 SER H H 1 7.504 0.020 . 1 . . . . . 137 SER H . 50395 2 240 . 1 . 1 141 141 SER N N 15 111.464 0.3 . 1 . . . . . 137 SER N . 50395 2 241 . 1 . 1 142 142 PHE H H 1 8.894 0.020 . 1 . . . . . 138 PHE H . 50395 2 242 . 1 . 1 142 142 PHE N N 15 116.858 0.3 . 1 . . . . . 138 PHE N . 50395 2 243 . 1 . 1 143 143 ASP H H 1 7.738 0.020 . 1 . . . . . 139 ASP H . 50395 2 244 . 1 . 1 143 143 ASP N N 15 118.504 0.3 . 1 . . . . . 139 ASP N . 50395 2 245 . 1 . 1 144 144 TYR H H 1 7.752 0.020 . 1 . . . . . 140 TYR H . 50395 2 246 . 1 . 1 144 144 TYR N N 15 115.426 0.3 . 1 . . . . . 140 TYR N . 50395 2 247 . 1 . 1 145 145 LEU H H 1 7.312 0.020 . 1 . . . . . 141 LEU H . 50395 2 248 . 1 . 1 145 145 LEU N N 15 121.742 0.3 . 1 . . . . . 141 LEU N . 50395 2 249 . 1 . 1 146 146 ILE H H 1 8.159 0.020 . 1 . . . . . 142 ILE H . 50395 2 250 . 1 . 1 146 146 ILE N N 15 116.958 0.3 . 1 . . . . . 142 ILE N . 50395 2 251 . 1 . 1 147 147 ARG H H 1 7.338 0.020 . 1 . . . . . 143 ARG H . 50395 2 252 . 1 . 1 147 147 ARG N N 15 118.317 0.3 . 1 . . . . . 143 ARG N . 50395 2 253 . 1 . 1 148 148 GLU H H 1 7.487 0.020 . 1 . . . . . 144 GLU H . 50395 2 254 . 1 . 1 148 148 GLU N N 15 114.139 0.3 . 1 . . . . . 144 GLU N . 50395 2 255 . 1 . 1 149 149 ALA H H 1 8.387 0.020 . 1 . . . . . 145 ALA H . 50395 2 256 . 1 . 1 149 149 ALA N N 15 122.418 0.3 . 1 . . . . . 145 ALA N . 50395 2 257 . 1 . 1 150 150 LYS H H 1 9.145 0.020 . 1 . . . . . 146 LYS H . 50395 2 258 . 1 . 1 150 150 LYS N N 15 121.93 0.3 . 1 . . . . . 146 LYS N . 50395 2 259 . 1 . 1 151 151 THR H H 1 7.116 0.020 . 1 . . . . . 147 THR H . 50395 2 260 . 1 . 1 151 151 THR N N 15 115.646 0.3 . 1 . . . . . 147 THR N . 50395 2 261 . 1 . 1 152 152 ARG H H 1 7.471 0.020 . 1 . . . . . 148 ARG H . 50395 2 262 . 1 . 1 152 152 ARG N N 15 120.43 0.3 . 1 . . . . . 148 ARG N . 50395 2 263 . 1 . 1 153 153 VAL H H 1 8.724 0.020 . 1 . . . . . 149 VAL H . 50395 2 264 . 1 . 1 153 153 VAL N N 15 126.207 0.3 . 1 . . . . . 149 VAL N . 50395 2 265 . 1 . 1 154 154 LEU H H 1 9.259 0.020 . 1 . . . . . 150 LEU H . 50395 2 266 . 1 . 1 154 154 LEU N N 15 129.36 0.3 . 1 . . . . . 150 LEU N . 50395 2 267 . 1 . 1 155 155 VAL H H 1 9.045 0.020 . 1 . . . . . 151 VAL H . 50395 2 268 . 1 . 1 155 155 VAL N N 15 125.064 0.3 . 1 . . . . . 151 VAL N . 50395 2 269 . 1 . 1 156 156 VAL H H 1 9.031 0.020 . 1 . . . . . 152 VAL H . 50395 2 270 . 1 . 1 156 156 VAL N N 15 128.551 0.3 . 1 . . . . . 152 VAL N . 50395 2 271 . 1 . 1 157 157 VAL H H 1 9.112 0.020 . 1 . . . . . 153 VAL H . 50395 2 272 . 1 . 1 157 157 VAL N N 15 122.999 0.3 . 1 . . . . . 153 VAL N . 50395 2 273 . 1 . 1 158 158 ASN H H 1 8.247 0.020 . 1 . . . . . 154 ASN H . 50395 2 274 . 1 . 1 158 158 ASN N N 15 120.59 0.3 . 1 . . . . . 154 ASN N . 50395 2 275 . 1 . 1 159 159 SER H H 1 7.171 0.020 . 1 . . . . . 155 SER H . 50395 2 276 . 1 . 1 159 159 SER N N 15 113.348 0.3 . 1 . . . . . 155 SER N . 50395 2 277 . 1 . 1 161 161 ASP H H 1 8.235 0.020 . 1 . . . . . 157 ASP H . 50395 2 278 . 1 . 1 161 161 ASP N N 15 119.058 0.3 . 1 . . . . . 157 ASP N . 50395 2 279 . 1 . 1 162 162 VAL H H 1 7.523 0.020 . 1 . . . . . 158 VAL H . 50395 2 280 . 1 . 1 162 162 VAL N N 15 121.727 0.3 . 1 . . . . . 158 VAL N . 50395 2 281 . 1 . 1 163 163 TYR H H 1 8.27 0.020 . 1 . . . . . 159 TYR H . 50395 2 282 . 1 . 1 163 163 TYR N N 15 120.573 0.3 . 1 . . . . . 159 TYR N . 50395 2 283 . 1 . 1 164 164 LYS H H 1 8.692 0.020 . 1 . . . . . 160 LYS H . 50395 2 284 . 1 . 1 164 164 LYS N N 15 118.756 0.3 . 1 . . . . . 160 LYS N . 50395 2 285 . 1 . 1 165 165 SER H H 1 7.619 0.020 . 1 . . . . . 161 SER H . 50395 2 286 . 1 . 1 165 165 SER N N 15 113.432 0.3 . 1 . . . . . 161 SER N . 50395 2 287 . 1 . 1 166 166 LEU H H 1 7.276 0.020 . 1 . . . . . 162 LEU H . 50395 2 288 . 1 . 1 166 166 LEU N N 15 118.975 0.3 . 1 . . . . . 162 LEU N . 50395 2 289 . 1 . 1 167 167 THR H H 1 7.184 0.020 . 1 . . . . . 163 THR H . 50395 2 290 . 1 . 1 167 167 THR N N 15 106.457 0.3 . 1 . . . . . 163 THR N . 50395 2 291 . 1 . 1 168 168 ILE H H 1 7.108 0.020 . 1 . . . . . 164 ILE H . 50395 2 292 . 1 . 1 168 168 ILE N N 15 125.855 0.3 . 1 . . . . . 164 ILE N . 50395 2 stop_ save_