data_50396 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50396 _Entry.Title ; MERS-CoV macro domain with ADP 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 . . . . 50396 2 Chun-Hua Hsu . . . . 50396 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50396 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 291 50396 '1H chemical shifts' 291 50396 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 . 50396 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' 50396 BMRB 50394 'MERS-CoV macro domain with NAD at 298K and 308K' 50396 BMRB 50395 'MERS-CoV macro domain with ATP at 298K and 308K' 50396 BMRB 50397 'MERS-CoV macro domain with AMP at 298K and 308K' 50396 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50396 _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. . . 50396 1 2 Chao-Cheng Cho C. C. . . 50396 1 3 Yi-Chih Chiu Y. C. . . 50396 1 4 Chia-Yu Chien C. Y. . . 50396 1 5 Yi-Ping Huang Y. P. . . 50396 1 6 Chi-Fon Chang C. F. . . 50396 1 7 Chun-Hua Hsu C. H. . . 50396 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50396 _Assembly.ID 1 _Assembly.Name 'MERS-CoV macro domain with ADP' _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 . . . 50396 1 2 ADP 2 $entity_ADP . . no native no no . . . 50396 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50396 _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 . 50396 1 2 -2 SER . 50396 1 3 -1 HIS . 50396 1 4 0 MET . 50396 1 5 1 PRO . 50396 1 6 2 LEU . 50396 1 7 3 SER . 50396 1 8 4 ASN . 50396 1 9 5 PHE . 50396 1 10 6 GLU . 50396 1 11 7 HIS . 50396 1 12 8 LYS . 50396 1 13 9 VAL . 50396 1 14 10 ILE . 50396 1 15 11 THR . 50396 1 16 12 GLU . 50396 1 17 13 CYS . 50396 1 18 14 VAL . 50396 1 19 15 THR . 50396 1 20 16 ILE . 50396 1 21 17 VAL . 50396 1 22 18 LEU . 50396 1 23 19 GLY . 50396 1 24 20 ASP . 50396 1 25 21 ALA . 50396 1 26 22 ILE . 50396 1 27 23 GLN . 50396 1 28 24 VAL . 50396 1 29 25 ALA . 50396 1 30 26 LYS . 50396 1 31 27 CYS . 50396 1 32 28 TYR . 50396 1 33 29 GLY . 50396 1 34 30 GLU . 50396 1 35 31 SER . 50396 1 36 32 VAL . 50396 1 37 33 LEU . 50396 1 38 34 VAL . 50396 1 39 35 ASN . 50396 1 40 36 ALA . 50396 1 41 37 ALA . 50396 1 42 38 ASN . 50396 1 43 39 THR . 50396 1 44 40 HIS . 50396 1 45 41 LEU . 50396 1 46 42 LYS . 50396 1 47 43 HIS . 50396 1 48 44 GLY . 50396 1 49 45 GLY . 50396 1 50 46 GLY . 50396 1 51 47 ILE . 50396 1 52 48 ALA . 50396 1 53 49 GLY . 50396 1 54 50 ALA . 50396 1 55 51 ILE . 50396 1 56 52 ASN . 50396 1 57 53 ALA . 50396 1 58 54 ALA . 50396 1 59 55 SER . 50396 1 60 56 LYS . 50396 1 61 57 GLY . 50396 1 62 58 ALA . 50396 1 63 59 VAL . 50396 1 64 60 GLN . 50396 1 65 61 LYS . 50396 1 66 62 GLU . 50396 1 67 63 SER . 50396 1 68 64 ASP . 50396 1 69 65 GLU . 50396 1 70 66 TYR . 50396 1 71 67 ILE . 50396 1 72 68 LEU . 50396 1 73 69 ALA . 50396 1 74 70 LYS . 50396 1 75 71 GLY . 50396 1 76 72 PRO . 50396 1 77 73 LEU . 50396 1 78 74 GLN . 50396 1 79 75 VAL . 50396 1 80 76 GLY . 50396 1 81 77 ASP . 50396 1 82 78 SER . 50396 1 83 79 VAL . 50396 1 84 80 LEU . 50396 1 85 81 LEU . 50396 1 86 82 GLN . 50396 1 87 83 GLY . 50396 1 88 84 HIS . 50396 1 89 85 SER . 50396 1 90 86 LEU . 50396 1 91 87 ALA . 50396 1 92 88 LYS . 50396 1 93 89 ASN . 50396 1 94 90 ILE . 50396 1 95 91 LEU . 50396 1 96 92 HIS . 50396 1 97 93 VAL . 50396 1 98 94 VAL . 50396 1 99 95 GLY . 50396 1 100 96 PRO . 50396 1 101 97 ASP . 50396 1 102 98 ALA . 50396 1 103 99 ARG . 50396 1 104 100 ALA . 50396 1 105 101 LYS . 50396 1 106 102 GLN . 50396 1 107 103 ASP . 50396 1 108 104 VAL . 50396 1 109 105 SER . 50396 1 110 106 LEU . 50396 1 111 107 LEU . 50396 1 112 108 SER . 50396 1 113 109 LYS . 50396 1 114 110 CYS . 50396 1 115 111 TYR . 50396 1 116 112 LYS . 50396 1 117 113 ALA . 50396 1 118 114 MET . 50396 1 119 115 ASN . 50396 1 120 116 ALA . 50396 1 121 117 TYR . 50396 1 122 118 PRO . 50396 1 123 119 LEU . 50396 1 124 120 VAL . 50396 1 125 121 VAL . 50396 1 126 122 THR . 50396 1 127 123 PRO . 50396 1 128 124 LEU . 50396 1 129 125 VAL . 50396 1 130 126 SER . 50396 1 131 127 ALA . 50396 1 132 128 GLY . 50396 1 133 129 ILE . 50396 1 134 130 PHE . 50396 1 135 131 GLY . 50396 1 136 132 VAL . 50396 1 137 133 LYS . 50396 1 138 134 PRO . 50396 1 139 135 ALA . 50396 1 140 136 VAL . 50396 1 141 137 SER . 50396 1 142 138 PHE . 50396 1 143 139 ASP . 50396 1 144 140 TYR . 50396 1 145 141 LEU . 50396 1 146 142 ILE . 50396 1 147 143 ARG . 50396 1 148 144 GLU . 50396 1 149 145 ALA . 50396 1 150 146 LYS . 50396 1 151 147 THR . 50396 1 152 148 ARG . 50396 1 153 149 VAL . 50396 1 154 150 LEU . 50396 1 155 151 VAL . 50396 1 156 152 VAL . 50396 1 157 153 VAL . 50396 1 158 154 ASN . 50396 1 159 155 SER . 50396 1 160 156 GLN . 50396 1 161 157 ASP . 50396 1 162 158 VAL . 50396 1 163 159 TYR . 50396 1 164 160 LYS . 50396 1 165 161 SER . 50396 1 166 162 LEU . 50396 1 167 163 THR . 50396 1 168 164 ILE . 50396 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 50396 1 . SER 2 2 50396 1 . HIS 3 3 50396 1 . MET 4 4 50396 1 . PRO 5 5 50396 1 . LEU 6 6 50396 1 . SER 7 7 50396 1 . ASN 8 8 50396 1 . PHE 9 9 50396 1 . GLU 10 10 50396 1 . HIS 11 11 50396 1 . LYS 12 12 50396 1 . VAL 13 13 50396 1 . ILE 14 14 50396 1 . THR 15 15 50396 1 . GLU 16 16 50396 1 . CYS 17 17 50396 1 . VAL 18 18 50396 1 . THR 19 19 50396 1 . ILE 20 20 50396 1 . VAL 21 21 50396 1 . LEU 22 22 50396 1 . GLY 23 23 50396 1 . ASP 24 24 50396 1 . ALA 25 25 50396 1 . ILE 26 26 50396 1 . GLN 27 27 50396 1 . VAL 28 28 50396 1 . ALA 29 29 50396 1 . LYS 30 30 50396 1 . CYS 31 31 50396 1 . TYR 32 32 50396 1 . GLY 33 33 50396 1 . GLU 34 34 50396 1 . SER 35 35 50396 1 . VAL 36 36 50396 1 . LEU 37 37 50396 1 . VAL 38 38 50396 1 . ASN 39 39 50396 1 . ALA 40 40 50396 1 . ALA 41 41 50396 1 . ASN 42 42 50396 1 . THR 43 43 50396 1 . HIS 44 44 50396 1 . LEU 45 45 50396 1 . LYS 46 46 50396 1 . HIS 47 47 50396 1 . GLY 48 48 50396 1 . GLY 49 49 50396 1 . GLY 50 50 50396 1 . ILE 51 51 50396 1 . ALA 52 52 50396 1 . GLY 53 53 50396 1 . ALA 54 54 50396 1 . ILE 55 55 50396 1 . ASN 56 56 50396 1 . ALA 57 57 50396 1 . ALA 58 58 50396 1 . SER 59 59 50396 1 . LYS 60 60 50396 1 . GLY 61 61 50396 1 . ALA 62 62 50396 1 . VAL 63 63 50396 1 . GLN 64 64 50396 1 . LYS 65 65 50396 1 . GLU 66 66 50396 1 . SER 67 67 50396 1 . ASP 68 68 50396 1 . GLU 69 69 50396 1 . TYR 70 70 50396 1 . ILE 71 71 50396 1 . LEU 72 72 50396 1 . ALA 73 73 50396 1 . LYS 74 74 50396 1 . GLY 75 75 50396 1 . PRO 76 76 50396 1 . LEU 77 77 50396 1 . GLN 78 78 50396 1 . VAL 79 79 50396 1 . GLY 80 80 50396 1 . ASP 81 81 50396 1 . SER 82 82 50396 1 . VAL 83 83 50396 1 . LEU 84 84 50396 1 . LEU 85 85 50396 1 . GLN 86 86 50396 1 . GLY 87 87 50396 1 . HIS 88 88 50396 1 . SER 89 89 50396 1 . LEU 90 90 50396 1 . ALA 91 91 50396 1 . LYS 92 92 50396 1 . ASN 93 93 50396 1 . ILE 94 94 50396 1 . LEU 95 95 50396 1 . HIS 96 96 50396 1 . VAL 97 97 50396 1 . VAL 98 98 50396 1 . GLY 99 99 50396 1 . PRO 100 100 50396 1 . ASP 101 101 50396 1 . ALA 102 102 50396 1 . ARG 103 103 50396 1 . ALA 104 104 50396 1 . LYS 105 105 50396 1 . GLN 106 106 50396 1 . ASP 107 107 50396 1 . VAL 108 108 50396 1 . SER 109 109 50396 1 . LEU 110 110 50396 1 . LEU 111 111 50396 1 . SER 112 112 50396 1 . LYS 113 113 50396 1 . CYS 114 114 50396 1 . TYR 115 115 50396 1 . LYS 116 116 50396 1 . ALA 117 117 50396 1 . MET 118 118 50396 1 . ASN 119 119 50396 1 . ALA 120 120 50396 1 . TYR 121 121 50396 1 . PRO 122 122 50396 1 . LEU 123 123 50396 1 . VAL 124 124 50396 1 . VAL 125 125 50396 1 . THR 126 126 50396 1 . PRO 127 127 50396 1 . LEU 128 128 50396 1 . VAL 129 129 50396 1 . SER 130 130 50396 1 . ALA 131 131 50396 1 . GLY 132 132 50396 1 . ILE 133 133 50396 1 . PHE 134 134 50396 1 . GLY 135 135 50396 1 . VAL 136 136 50396 1 . LYS 137 137 50396 1 . PRO 138 138 50396 1 . ALA 139 139 50396 1 . VAL 140 140 50396 1 . SER 141 141 50396 1 . PHE 142 142 50396 1 . ASP 143 143 50396 1 . TYR 144 144 50396 1 . LEU 145 145 50396 1 . ILE 146 146 50396 1 . ARG 147 147 50396 1 . GLU 148 148 50396 1 . ALA 149 149 50396 1 . LYS 150 150 50396 1 . THR 151 151 50396 1 . ARG 152 152 50396 1 . VAL 153 153 50396 1 . LEU 154 154 50396 1 . VAL 155 155 50396 1 . VAL 156 156 50396 1 . VAL 157 157 50396 1 . ASN 158 158 50396 1 . SER 159 159 50396 1 . GLN 160 160 50396 1 . ASP 161 161 50396 1 . VAL 162 162 50396 1 . TYR 163 163 50396 1 . LYS 164 164 50396 1 . SER 165 165 50396 1 . LEU 166 166 50396 1 . THR 167 167 50396 1 . ILE 168 168 50396 1 stop_ save_ save_entity_ADP _Entity.Sf_category entity _Entity.Sf_framecode entity_ADP _Entity.Entry_ID 50396 _Entity.ID 2 _Entity.BMRB_code ADP _Entity.Name entity_ADP _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 ADP _Entity.Nonpolymer_comp_label $chem_comp_ADP _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 427.201 _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'-DIPHOSPHATE BMRB 50396 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-DIPHOSPHATE BMRB 50396 2 ADP 'Three letter code' 50396 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 ADP $chem_comp_ADP 50396 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 50396 _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 . . . . . . . . . . . . 50396 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 50396 _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 . . . 50396 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ADP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ADP _Chem_comp.Entry_ID 50396 _Chem_comp.ID ADP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-DIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ADP _Chem_comp.PDB_code ADP _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 ADP _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(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 A _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 H15 N5 O10 P2' _Chem_comp.Formula_weight 427.201 _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 1PHP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 50396 ADP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 50396 ADP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 50396 ADP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 50396 ADP XTWYTFMLZFPYCI-KQYNXXCUSA-N InChIKey InChI 1.03 50396 ADP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50396 ADP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50396 ADP 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]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50396 ADP "adenosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 50396 ADP 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 PB PB PB PB . P . . N 0 . . . 1 no no . . . . 44.669 . 2.928 . 38.556 . 1.162 -0.221 -5.685 1 . 50396 ADP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 46.021 . 3.508 . 38.317 . 1.725 1.133 -5.492 2 . 50396 ADP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 43.709 . 3.812 . 37.905 . 2.190 -1.112 -6.546 3 . 50396 ADP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 44.459 . 1.449 . 38.382 . -0.240 -0.113 -6.467 4 . 50396 ADP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 43.230 . 2.955 . 41.110 . -0.105 0.025 -3.446 5 . 50396 ADP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 41.975 . 3.497 . 40.573 . 0.476 1.376 -3.288 6 . 50396 ADP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 42.962 . 1.501 . 41.401 . -1.487 0.129 -4.266 7 . 50396 ADP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 44.522 . 3.210 . 40.212 . 0.925 -0.913 -4.250 8 . 50396 ADP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 43.462 . 3.832 . 42.407 . -0.389 -0.609 -1.994 9 . 50396 ADP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 43.735 . 5.246 . 42.335 . -1.307 0.264 -1.333 10 . 50396 ADP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 43.095 . 5.810 . 43.626 . -1.620 -0.284 0.059 11 . 50396 ADP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 43.764 . 5.261 . 44.779 . -0.417 -0.348 0.857 12 . 50396 ADP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 43.337 . 7.325 . 43.617 . -2.550 0.683 0.825 13 . 50396 ADP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 42.056 . 7.988 . 43.560 . -3.907 0.245 0.739 14 . 50396 ADP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 43.946 . 7.593 . 45.083 . -2.047 0.611 2.286 15 . 50396 ADP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 43.554 . 8.726 . 45.877 . -3.080 0.129 3.148 16 . 50396 ADP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 43.613 . 6.275 . 45.813 . -0.871 -0.388 2.227 17 . 50396 ADP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 44.375 . 5.781 . 46.991 . 0.201 0.031 3.132 18 . 50396 ADP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 45.711 . 5.486 . 47.062 . 1.231 0.870 2.827 19 . 50396 ADP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 46.202 . 5.379 . 48.282 . 2.000 1.027 3.865 20 . 50396 ADP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 45.067 . 5.597 . 49.064 . 1.509 0.305 4.902 21 . 50396 ADP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 44.883 . 5.623 . 50.499 . 1.910 0.087 6.231 22 . 50396 ADP N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 45.912 . 5.433 . 51.325 . 3.044 0.697 6.738 23 . 50396 ADP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 43.626 . 5.852 . 50.896 . 1.171 -0.714 6.991 24 . 50396 ADP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 42.590 . 6.076 . 50.067 . 0.088 -1.300 6.516 25 . 50396 ADP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 42.675 . 6.067 . 48.735 . -0.321 -1.130 5.277 26 . 50396 ADP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 43.951 . 5.821 . 48.304 . 0.353 -0.346 4.442 27 . 50396 ADP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 42.847 . 3.442 . 38.057 . 2.304 -0.664 -7.396 28 . 50396 ADP HOB3 HOB3 HOB3 3HOB . H . . N 0 . . . 0 no no . . . . 43.597 . 1.079 . 38.534 . -0.572 -1.016 -6.571 29 . 50396 ADP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 43.773 . 1.150 . 41.748 . -1.833 -0.770 -4.346 30 . 50396 ADP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 44.812 . 5.500 . 42.206 . -2.227 0.330 -1.913 31 . 50396 ADP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 43.385 . 5.735 . 41.396 . -0.862 1.255 -1.242 32 . 50396 ADP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 42.010 . 5.556 . 43.668 . -2.078 -1.270 -0.015 33 . 50396 ADP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 43.978 . 7.672 . 42.773 . -2.451 1.696 0.435 34 . 50396 ADP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 42.205 . 8.926 . 43.554 . -4.439 0.884 1.233 35 . 50396 ADP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 45.014 . 7.879 . 44.941 . -1.699 1.589 2.618 36 . 50396 ADP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 43.913 . 8.884 . 46.742 . -3.807 0.764 3.094 37 . 50396 ADP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 42.621 . 6.482 . 46.279 . -1.212 -1.391 2.485 38 . 50396 ADP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 46.358 . 5.341 . 46.181 . 1.387 1.335 1.865 39 . 50396 ADP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 45.782 . 5.451 . 52.336 . 3.308 0.542 7.658 40 . 50396 ADP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . 46.639 . 6.107 . 51.086 . 3.577 1.277 6.172 41 . 50396 ADP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 41.601 . 6.281 . 50.510 . -0.482 -1.944 7.169 42 . 50396 ADP 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 PB O1B no N 1 . 50396 ADP 2 . SING PB O2B no N 2 . 50396 ADP 3 . SING PB O3B no N 3 . 50396 ADP 4 . SING PB O3A no N 4 . 50396 ADP 5 . SING O2B HOB2 no N 5 . 50396 ADP 6 . SING O3B HOB3 no N 6 . 50396 ADP 7 . DOUB PA O1A no N 7 . 50396 ADP 8 . SING PA O2A no N 8 . 50396 ADP 9 . SING PA O3A no N 9 . 50396 ADP 10 . SING PA O5' no N 10 . 50396 ADP 11 . SING O2A HOA2 no N 11 . 50396 ADP 12 . SING O5' C5' no N 12 . 50396 ADP 13 . SING C5' C4' no N 13 . 50396 ADP 14 . SING C5' H5'1 no N 14 . 50396 ADP 15 . SING C5' H5'2 no N 15 . 50396 ADP 16 . SING C4' O4' no N 16 . 50396 ADP 17 . SING C4' C3' no N 17 . 50396 ADP 18 . SING C4' H4' no N 18 . 50396 ADP 19 . SING O4' C1' no N 19 . 50396 ADP 20 . SING C3' O3' no N 20 . 50396 ADP 21 . SING C3' C2' no N 21 . 50396 ADP 22 . SING C3' H3' no N 22 . 50396 ADP 23 . SING O3' HO3' no N 23 . 50396 ADP 24 . SING C2' O2' no N 24 . 50396 ADP 25 . SING C2' C1' no N 25 . 50396 ADP 26 . SING C2' H2' no N 26 . 50396 ADP 27 . SING O2' HO2' no N 27 . 50396 ADP 28 . SING C1' N9 no N 28 . 50396 ADP 29 . SING C1' H1' no N 29 . 50396 ADP 30 . SING N9 C8 yes N 30 . 50396 ADP 31 . SING N9 C4 yes N 31 . 50396 ADP 32 . DOUB C8 N7 yes N 32 . 50396 ADP 33 . SING C8 H8 no N 33 . 50396 ADP 34 . SING N7 C5 yes N 34 . 50396 ADP 35 . SING C5 C6 yes N 35 . 50396 ADP 36 . DOUB C5 C4 yes N 36 . 50396 ADP 37 . SING C6 N6 no N 37 . 50396 ADP 38 . DOUB C6 N1 yes N 38 . 50396 ADP 39 . SING N6 HN61 no N 39 . 50396 ADP 40 . SING N6 HN62 no N 40 . 50396 ADP 41 . SING N1 C2 yes N 41 . 50396 ADP 42 . DOUB C2 N3 yes N 42 . 50396 ADP 43 . SING C2 H2 no N 43 . 50396 ADP 44 . SING N3 C4 yes N 44 . 50396 ADP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50396 _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 . . . . 50396 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50396 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50396 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50396 1 5 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50396 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50396 _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 . . . . 50396 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 50396 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 50396 _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 50396 1 pH 6.5 . pH 50396 1 pressure 1 . atm 50396 1 temperature 298 . K 50396 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 50396 _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 50396 2 pH 6.5 . pH 50396 2 pressure 1 . atm 50396 2 temperature 310 . K 50396 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50396 _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 . 50396 1 processing . 50396 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50396 _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' . 50396 2 'peak picking' . 50396 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 50396 _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 50396 _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 50396 _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 . . . . . . . . . . . . . . . . . 50396 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50396 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50396 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50396 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50396 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50396 1 7 '3D HCCH-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50396 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50396 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50396 1 10 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50396 1 11 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50396 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 50396 _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 . . . . . 50396 1 N 15 na nitrogen . . . . ppm 0 na indirect 1 . . . . . 50396 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 50396 _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' . . . 50396 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 . . 50396 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 8.013 0.020 . 1 . . . . . 2 LEU H . 50396 1 2 . 1 . 1 6 6 LEU N N 15 115.973 0.3 . 1 . . . . . 2 LEU N . 50396 1 3 . 1 . 1 7 7 SER H H 1 7.764 0.020 . 1 . . . . . 3 SER H . 50396 1 4 . 1 . 1 7 7 SER N N 15 113.077 0.3 . 1 . . . . . 3 SER N . 50396 1 5 . 1 . 1 8 8 ASN H H 1 7.769 0.020 . 1 . . . . . 4 ASN H . 50396 1 6 . 1 . 1 8 8 ASN N N 15 116.591 0.3 . 1 . . . . . 4 ASN N . 50396 1 7 . 1 . 1 9 9 PHE H H 1 7.853 0.020 . 1 . . . . . 5 PHE H . 50396 1 8 . 1 . 1 9 9 PHE N N 15 117.619 0.3 . 1 . . . . . 5 PHE N . 50396 1 9 . 1 . 1 10 10 GLU H H 1 9.512 0.020 . 1 . . . . . 6 GLU H . 50396 1 10 . 1 . 1 10 10 GLU N N 15 129.378 0.3 . 1 . . . . . 6 GLU N . 50396 1 11 . 1 . 1 11 11 HIS H H 1 8.116 0.020 . 1 . . . . . 7 HIS H . 50396 1 12 . 1 . 1 11 11 HIS N N 15 120.974 0.3 . 1 . . . . . 7 HIS N . 50396 1 13 . 1 . 1 12 12 LYS H H 1 9.114 0.020 . 1 . . . . . 8 LYS H . 50396 1 14 . 1 . 1 12 12 LYS N N 15 119.267 0.3 . 1 . . . . . 8 LYS N . 50396 1 15 . 1 . 1 13 13 VAL H H 1 8.887 0.020 . 1 . . . . . 9 VAL H . 50396 1 16 . 1 . 1 13 13 VAL N N 15 129.402 0.3 . 1 . . . . . 9 VAL N . 50396 1 17 . 1 . 1 14 14 ILE H H 1 8.764 0.020 . 1 . . . . . 10 ILE H . 50396 1 18 . 1 . 1 14 14 ILE N N 15 129.914 0.3 . 1 . . . . . 10 ILE N . 50396 1 19 . 1 . 1 15 15 THR H H 1 8.391 0.020 . 1 . . . . . 11 THR H . 50396 1 20 . 1 . 1 15 15 THR N N 15 110.04 0.3 . 1 . . . . . 11 THR N . 50396 1 21 . 1 . 1 16 16 GLU H H 1 8.873 0.3 . 1 . . . . . 12 GLU H . 50396 1 22 . 1 . 1 16 16 GLU N N 15 116.51 0.3 . 1 . . . . . 12 GLU N . 50396 1 23 . 1 . 1 17 17 CYS H H 1 7.631 0.020 . 1 . . . . . 13 CYS H . 50396 1 24 . 1 . 1 17 17 CYS N N 15 113.134 0.3 . 1 . . . . . 13 CYS N . 50396 1 25 . 1 . 1 18 18 VAL H H 1 7.339 0.020 . 1 . . . . . 14 VAL H . 50396 1 26 . 1 . 1 18 18 VAL N N 15 119.143 0.3 . 1 . . . . . 14 VAL N . 50396 1 27 . 1 . 1 19 19 THR H H 1 8.488 0.020 . 1 . . . . . 15 THR H . 50396 1 28 . 1 . 1 19 19 THR N N 15 126.863 0.3 . 1 . . . . . 15 THR N . 50396 1 29 . 1 . 1 20 20 ILE H H 1 9.033 0.020 . 1 . . . . . 16 ILE H . 50396 1 30 . 1 . 1 20 20 ILE N N 15 126.58 0.3 . 1 . . . . . 16 ILE N . 50396 1 31 . 1 . 1 21 21 VAL H H 1 9.389 0.020 . 1 . . . . . 17 VAL H . 50396 1 32 . 1 . 1 21 21 VAL N N 15 128.09 0.3 . 1 . . . . . 17 VAL N . 50396 1 33 . 1 . 1 22 22 LEU H H 1 8.221 0.020 . 1 . . . . . 18 LEU H . 50396 1 34 . 1 . 1 22 22 LEU N N 15 129.508 0.3 . 1 . . . . . 18 LEU N . 50396 1 35 . 1 . 1 23 23 GLY H H 1 8.562 0.020 . 1 . . . . . 19 GLY H . 50396 1 36 . 1 . 1 23 23 GLY N N 15 114.28 0.3 . 1 . . . . . 19 GLY N . 50396 1 37 . 1 . 1 24 24 ASP H H 1 7.57 0.020 . 1 . . . . . 20 ASP H . 50396 1 38 . 1 . 1 24 24 ASP N N 15 117.346 0.3 . 1 . . . . . 20 ASP N . 50396 1 39 . 1 . 1 26 26 ILE H H 1 8.225 0.020 . 1 . . . . . 22 ILE H . 50396 1 40 . 1 . 1 26 26 ILE N N 15 115.607 0.3 . 1 . . . . . 22 ILE N . 50396 1 41 . 1 . 1 27 27 GLN H H 1 7.123 0.020 . 1 . . . . . 23 GLN H . 50396 1 42 . 1 . 1 27 27 GLN N N 15 117.74 0.3 . 1 . . . . . 23 GLN N . 50396 1 43 . 1 . 1 28 28 VAL H H 1 7.805 0.020 . 1 . . . . . 24 VAL H . 50396 1 44 . 1 . 1 28 28 VAL N N 15 119.456 0.3 . 1 . . . . . 24 VAL N . 50396 1 45 . 1 . 1 29 29 ALA H H 1 8.188 0.020 . 1 . . . . . 25 ALA H . 50396 1 46 . 1 . 1 29 29 ALA N N 15 120.21 0.3 . 1 . . . . . 25 ALA N . 50396 1 47 . 1 . 1 30 30 LYS H H 1 7.398 0.020 . 1 . . . . . 26 LYS H . 50396 1 48 . 1 . 1 30 30 LYS N N 15 115.833 0.3 . 1 . . . . . 26 LYS N . 50396 1 49 . 1 . 1 31 31 CYS H H 1 7.498 0.020 . 1 . . . . . 27 CYS H . 50396 1 50 . 1 . 1 31 31 CYS N N 15 114.878 0.3 . 1 . . . . . 27 CYS N . 50396 1 51 . 1 . 1 32 32 TYR H H 1 7.54 0.020 . 1 . . . . . 28 TYR H . 50396 1 52 . 1 . 1 32 32 TYR N N 15 118.18 0.3 . 1 . . . . . 28 TYR N . 50396 1 53 . 1 . 1 33 33 GLY H H 1 8.721 0.020 . 1 . . . . . 29 GLY H . 50396 1 54 . 1 . 1 33 33 GLY N N 15 113.128 0.3 . 1 . . . . . 29 GLY N . 50396 1 55 . 1 . 1 34 34 GLU H H 1 9.004 0.020 . 1 . . . . . 30 GLU H . 50396 1 56 . 1 . 1 34 34 GLU N N 15 117.357 0.3 . 1 . . . . . 30 GLU N . 50396 1 57 . 1 . 1 35 35 SER H H 1 7.926 0.020 . 1 . . . . . 31 SER H . 50396 1 58 . 1 . 1 35 35 SER N N 15 115.28 0.3 . 1 . . . . . 31 SER N . 50396 1 59 . 1 . 1 36 36 VAL H H 1 7.485 0.020 . 1 . . . . . 32 VAL H . 50396 1 60 . 1 . 1 36 36 VAL N N 15 119.544 0.3 . 1 . . . . . 32 VAL N . 50396 1 61 . 1 . 1 37 37 LEU H H 1 7.361 0.020 . 1 . . . . . 33 LEU H . 50396 1 62 . 1 . 1 37 37 LEU N N 15 128.687 0.3 . 1 . . . . . 33 LEU N . 50396 1 63 . 1 . 1 39 39 ASN H H 1 8.12 0.020 . 1 . . . . . 35 ASN H . 50396 1 64 . 1 . 1 39 39 ASN N N 15 118.865 0.3 . 1 . . . . . 35 ASN N . 50396 1 65 . 1 . 1 42 42 ASN H H 1 7.128 0.020 . 1 . . . . . 38 ASN H . 50396 1 66 . 1 . 1 42 42 ASN N N 15 111.997 0.3 . 1 . . . . . 38 ASN N . 50396 1 67 . 1 . 1 43 43 THR H H 1 8.4 0.020 . 1 . . . . . 39 THR H . 50396 1 68 . 1 . 1 43 43 THR N N 15 107.745 0.3 . 1 . . . . . 39 THR N . 50396 1 69 . 1 . 1 44 44 HIS H H 1 7.309 0.020 . 1 . . . . . 40 HIS H . 50396 1 70 . 1 . 1 44 44 HIS N N 15 114.562 0.3 . 1 . . . . . 40 HIS N . 50396 1 71 . 1 . 1 45 45 LEU H H 1 8.036 0.020 . 1 . . . . . 41 LEU H . 50396 1 72 . 1 . 1 45 45 LEU N N 15 115.448 0.3 . 1 . . . . . 41 LEU N . 50396 1 73 . 1 . 1 46 46 LYS H H 1 8.054 0.020 . 1 . . . . . 42 LYS H . 50396 1 74 . 1 . 1 46 46 LYS N N 15 115.961 0.3 . 1 . . . . . 42 LYS N . 50396 1 75 . 1 . 1 48 48 GLY H H 1 7.881 0.020 . 1 . . . . . 44 GLY H . 50396 1 76 . 1 . 1 48 48 GLY N N 15 109.616 0.3 . 1 . . . . . 44 GLY N . 50396 1 77 . 1 . 1 49 49 GLY H H 1 7.976 0.020 . 1 . . . . . 45 GLY H . 50396 1 78 . 1 . 1 49 49 GLY N N 15 109.348 0.3 . 1 . . . . . 45 GLY N . 50396 1 79 . 1 . 1 50 50 GLY H H 1 8.406 0.020 . 1 . . . . . 46 GLY H . 50396 1 80 . 1 . 1 50 50 GLY N N 15 107.149 0.3 . 1 . . . . . 46 GLY N . 50396 1 81 . 1 . 1 51 51 ILE H H 1 8.641 0.020 . 1 . . . . . 47 ILE H . 50396 1 82 . 1 . 1 51 51 ILE N N 15 126.359 0.3 . 1 . . . . . 47 ILE N . 50396 1 83 . 1 . 1 52 52 ALA H H 1 8.375 0.020 . 1 . . . . . 48 ALA H . 50396 1 84 . 1 . 1 52 52 ALA N N 15 127.011 0.3 . 1 . . . . . 48 ALA N . 50396 1 85 . 1 . 1 53 53 GLY H H 1 7.912 0.020 . 1 . . . . . 49 GLY H . 50396 1 86 . 1 . 1 53 53 GLY N N 15 105.682 0.3 . 1 . . . . . 49 GLY N . 50396 1 87 . 1 . 1 54 54 ALA H H 1 7.494 0.3 . 1 . . . . . 50 ALA H . 50396 1 88 . 1 . 1 54 54 ALA N N 15 127.059 0.3 . 1 . . . . . 50 ALA N . 50396 1 89 . 1 . 1 55 55 ILE H H 1 9.113 0.020 . 1 . . . . . 51 ILE H . 50396 1 90 . 1 . 1 55 55 ILE N N 15 123.527 0.3 . 1 . . . . . 51 ILE N . 50396 1 91 . 1 . 1 56 56 ASN H H 1 8.547 0.020 . 1 . . . . . 52 ASN H . 50396 1 92 . 1 . 1 56 56 ASN N N 15 117.132 0.3 . 1 . . . . . 52 ASN N . 50396 1 93 . 1 . 1 57 57 ALA H H 1 8.639 0.020 . 1 . . . . . 53 ALA H . 50396 1 94 . 1 . 1 57 57 ALA N N 15 124.212 0.3 . 1 . . . . . 53 ALA N . 50396 1 95 . 1 . 1 58 58 ALA H H 1 8.154 0.020 . 1 . . . . . 54 ALA H . 50396 1 96 . 1 . 1 58 58 ALA N N 15 122.986 0.3 . 1 . . . . . 54 ALA N . 50396 1 97 . 1 . 1 59 59 SER H H 1 7.763 0.020 . 1 . . . . . 55 SER H . 50396 1 98 . 1 . 1 59 59 SER N N 15 111.727 0.3 . 1 . . . . . 55 SER N . 50396 1 99 . 1 . 1 60 60 LYS H H 1 8.34 0.020 . 1 . . . . . 56 LYS H . 50396 1 100 . 1 . 1 60 60 LYS N N 15 121.636 0.3 . 1 . . . . . 56 LYS N . 50396 1 101 . 1 . 1 61 61 GLY H H 1 7.675 0.020 . 1 . . . . . 57 GLY H . 50396 1 102 . 1 . 1 61 61 GLY N N 15 103.81 0.3 . 1 . . . . . 57 GLY N . 50396 1 103 . 1 . 1 62 62 ALA H H 1 7.623 0.020 . 1 . . . . . 58 ALA H . 50396 1 104 . 1 . 1 62 62 ALA N N 15 125.701 0.3 . 1 . . . . . 58 ALA N . 50396 1 105 . 1 . 1 63 63 VAL H H 1 8.059 0.020 . 1 . . . . . 59 VAL H . 50396 1 106 . 1 . 1 63 63 VAL N N 15 117.523 0.3 . 1 . . . . . 59 VAL N . 50396 1 107 . 1 . 1 64 64 GLN H H 1 8.1 0.020 . 1 . . . . . 60 GLN H . 50396 1 108 . 1 . 1 64 64 GLN N N 15 123.387 0.3 . 1 . . . . . 60 GLN N . 50396 1 109 . 1 . 1 66 66 GLU H H 1 7.885 0.020 . 1 . . . . . 62 GLU H . 50396 1 110 . 1 . 1 66 66 GLU N N 15 119.584 0.3 . 1 . . . . . 62 GLU N . 50396 1 111 . 1 . 1 67 67 SER H H 1 8.261 0.020 . 1 . . . . . 63 SER H . 50396 1 112 . 1 . 1 67 67 SER N N 15 117.183 0.3 . 1 . . . . . 63 SER N . 50396 1 113 . 1 . 1 68 68 ASP H H 1 8.763 0.020 . 1 . . . . . 64 ASP H . 50396 1 114 . 1 . 1 68 68 ASP N N 15 122.993 0.3 . 1 . . . . . 64 ASP N . 50396 1 115 . 1 . 1 70 70 TYR H H 1 8.018 0.3 . 1 . . . . . 66 TYR H . 50396 1 116 . 1 . 1 70 70 TYR N N 15 122.867 0.3 . 1 . . . . . 66 TYR N . 50396 1 117 . 1 . 1 71 71 ILE H H 1 8.5 0.020 . 1 . . . . . 67 ILE H . 50396 1 118 . 1 . 1 71 71 ILE N N 15 120.269 0.3 . 1 . . . . . 67 ILE N . 50396 1 119 . 1 . 1 72 72 LEU H H 1 7.788 0.020 . 1 . . . . . 68 LEU H . 50396 1 120 . 1 . 1 72 72 LEU N N 15 121.241 0.3 . 1 . . . . . 68 LEU N . 50396 1 121 . 1 . 1 73 73 ALA H H 1 7.206 0.020 . 1 . . . . . 69 ALA H . 50396 1 122 . 1 . 1 73 73 ALA N N 15 118.822 0.3 . 1 . . . . . 69 ALA N . 50396 1 123 . 1 . 1 74 74 LYS H H 1 8.352 0.020 . 1 . . . . . 70 LYS H . 50396 1 124 . 1 . 1 74 74 LYS N N 15 115.628 0.3 . 1 . . . . . 70 LYS N . 50396 1 125 . 1 . 1 75 75 GLY H H 1 8.01 0.020 . 1 . . . . . 71 GLY H . 50396 1 126 . 1 . 1 75 75 GLY N N 15 110.621 0.3 . 1 . . . . . 71 GLY N . 50396 1 127 . 1 . 1 77 77 LEU H H 1 8.34 0.020 . 1 . . . . . 73 LEU H . 50396 1 128 . 1 . 1 77 77 LEU N N 15 122.74 0.3 . 1 . . . . . 73 LEU N . 50396 1 129 . 1 . 1 78 78 GLN H H 1 8.323 0.020 . 1 . . . . . 74 GLN H . 50396 1 130 . 1 . 1 78 78 GLN N N 15 116.891 0.3 . 1 . . . . . 74 GLN N . 50396 1 131 . 1 . 1 79 79 VAL H H 1 8.137 0.020 . 1 . . . . . 75 VAL H . 50396 1 132 . 1 . 1 79 79 VAL N N 15 120.698 0.3 . 1 . . . . . 75 VAL N . 50396 1 133 . 1 . 1 80 80 GLY H H 1 9.327 0.020 . 1 . . . . . 76 GLY H . 50396 1 134 . 1 . 1 80 80 GLY N N 15 118.745 0.3 . 1 . . . . . 76 GLY N . 50396 1 135 . 1 . 1 81 81 ASP H H 1 7.773 0.020 . 1 . . . . . 77 ASP H . 50396 1 136 . 1 . 1 81 81 ASP N N 15 119.441 0.3 . 1 . . . . . 77 ASP N . 50396 1 137 . 1 . 1 82 82 SER H H 1 7.779 0.020 . 1 . . . . . 78 SER H . 50396 1 138 . 1 . 1 82 82 SER N N 15 107.412 0.3 . 1 . . . . . 78 SER N . 50396 1 139 . 1 . 1 83 83 VAL H H 1 8.743 0.020 . 1 . . . . . 79 VAL H . 50396 1 140 . 1 . 1 83 83 VAL N N 15 117.582 0.3 . 1 . . . . . 79 VAL N . 50396 1 141 . 1 . 1 84 84 LEU H H 1 8.518 0.020 . 1 . . . . . 80 LEU H . 50396 1 142 . 1 . 1 84 84 LEU N N 15 131.78 0.3 . 1 . . . . . 80 LEU N . 50396 1 143 . 1 . 1 85 85 LEU H H 1 9.119 0.020 . 1 . . . . . 81 LEU H . 50396 1 144 . 1 . 1 85 85 LEU N N 15 130.958 0.3 . 1 . . . . . 81 LEU N . 50396 1 145 . 1 . 1 86 86 GLN H H 1 9.837 0.020 . 1 . . . . . 82 GLN H . 50396 1 146 . 1 . 1 86 86 GLN N N 15 121.377 0.3 . 1 . . . . . 82 GLN N . 50396 1 147 . 1 . 1 87 87 GLY H H 1 8.526 0.020 . 1 . . . . . 83 GLY H . 50396 1 148 . 1 . 1 87 87 GLY N N 15 104.571 0.3 . 1 . . . . . 83 GLY N . 50396 1 149 . 1 . 1 88 88 HIS H H 1 7.652 0.020 . 1 . . . . . 84 HIS H . 50396 1 150 . 1 . 1 88 88 HIS N N 15 114.169 0.3 . 1 . . . . . 84 HIS N . 50396 1 151 . 1 . 1 89 89 SER H H 1 8.588 0.020 . 1 . . . . . 85 SER H . 50396 1 152 . 1 . 1 89 89 SER N N 15 108.619 0.3 . 1 . . . . . 85 SER N . 50396 1 153 . 1 . 1 90 90 LEU H H 1 8.461 0.020 . 1 . . . . . 86 LEU H . 50396 1 154 . 1 . 1 90 90 LEU N N 15 122.858 0.3 . 1 . . . . . 86 LEU N . 50396 1 155 . 1 . 1 91 91 ALA H H 1 7.173 0.020 . 1 . . . . . 87 ALA H . 50396 1 156 . 1 . 1 91 91 ALA N N 15 115.687 0.3 . 1 . . . . . 87 ALA N . 50396 1 157 . 1 . 1 92 92 LYS H H 1 8.739 0.020 . 1 . . . . . 88 LYS H . 50396 1 158 . 1 . 1 92 92 LYS N N 15 122.381 0.3 . 1 . . . . . 88 LYS N . 50396 1 159 . 1 . 1 93 93 ASN H H 1 7.325 0.020 . 1 . . . . . 89 ASN H . 50396 1 160 . 1 . 1 93 93 ASN N N 15 108.277 0.3 . 1 . . . . . 89 ASN N . 50396 1 161 . 1 . 1 94 94 ILE H H 1 6.989 0.020 . 1 . . . . . 90 ILE H . 50396 1 162 . 1 . 1 94 94 ILE N N 15 119.512 0.3 . 1 . . . . . 90 ILE N . 50396 1 163 . 1 . 1 95 95 LEU H H 1 8.525 0.020 . 1 . . . . . 91 LEU H . 50396 1 164 . 1 . 1 95 95 LEU N N 15 129.899 0.3 . 1 . . . . . 91 LEU N . 50396 1 165 . 1 . 1 96 96 HIS H H 1 8.995 0.020 . 1 . . . . . 92 HIS H . 50396 1 166 . 1 . 1 96 96 HIS N N 15 129.587 0.3 . 1 . . . . . 92 HIS N . 50396 1 167 . 1 . 1 97 97 VAL H H 1 8.603 0.020 . 1 . . . . . 93 VAL H . 50396 1 168 . 1 . 1 97 97 VAL N N 15 120.019 0.3 . 1 . . . . . 93 VAL N . 50396 1 169 . 1 . 1 99 99 GLY H H 1 8.698 0.020 . 1 . . . . . 95 GLY H . 50396 1 170 . 1 . 1 99 99 GLY N N 15 115.606 0.3 . 1 . . . . . 95 GLY N . 50396 1 171 . 1 . 1 101 101 ASP H H 1 8.528 0.020 . 1 . . . . . 97 ASP H . 50396 1 172 . 1 . 1 101 101 ASP N N 15 120.235 0.3 . 1 . . . . . 97 ASP N . 50396 1 173 . 1 . 1 102 102 ALA H H 1 9.408 0.020 . 1 . . . . . 98 ALA H . 50396 1 174 . 1 . 1 102 102 ALA N N 15 130.22 0.3 . 1 . . . . . 98 ALA N . 50396 1 175 . 1 . 1 103 103 ARG H H 1 8.379 0.020 . 1 . . . . . 99 ARG H . 50396 1 176 . 1 . 1 103 103 ARG N N 15 119.277 0.3 . 1 . . . . . 99 ARG N . 50396 1 177 . 1 . 1 104 104 ALA H H 1 6.593 0.020 . 1 . . . . . 100 ALA H . 50396 1 178 . 1 . 1 104 104 ALA N N 15 118.66 0.3 . 1 . . . . . 100 ALA N . 50396 1 179 . 1 . 1 105 105 LYS H H 1 7.646 0.020 . 1 . . . . . 101 LYS H . 50396 1 180 . 1 . 1 105 105 LYS N N 15 113.314 0.3 . 1 . . . . . 101 LYS N . 50396 1 181 . 1 . 1 106 106 GLN H H 1 6.88 0.020 . 1 . . . . . 102 GLN H . 50396 1 182 . 1 . 1 106 106 GLN N N 15 116.548 0.3 . 1 . . . . . 102 GLN N . 50396 1 183 . 1 . 1 108 108 VAL H H 1 8.278 0.020 . 1 . . . . . 104 VAL H . 50396 1 184 . 1 . 1 108 108 VAL N N 15 127.991 0.3 . 1 . . . . . 104 VAL N . 50396 1 185 . 1 . 1 109 109 SER H H 1 8.265 0.020 . 1 . . . . . 105 SER H . 50396 1 186 . 1 . 1 109 109 SER N N 15 114.205 0.3 . 1 . . . . . 105 SER N . 50396 1 187 . 1 . 1 110 110 LEU H H 1 7.811 0.020 . 1 . . . . . 106 LEU H . 50396 1 188 . 1 . 1 110 110 LEU N N 15 124.994 0.3 . 1 . . . . . 106 LEU N . 50396 1 189 . 1 . 1 111 111 LEU H H 1 8.23 0.020 . 1 . . . . . 107 LEU H . 50396 1 190 . 1 . 1 111 111 LEU N N 15 120.608 0.3 . 1 . . . . . 107 LEU N . 50396 1 191 . 1 . 1 112 112 SER H H 1 7.623 0.020 . 1 . . . . . 108 SER H . 50396 1 192 . 1 . 1 112 112 SER N N 15 113.56 0.3 . 1 . . . . . 108 SER N . 50396 1 193 . 1 . 1 113 113 LYS H H 1 6.834 0.020 . 1 . . . . . 109 LYS H . 50396 1 194 . 1 . 1 113 113 LYS N N 15 119.815 0.3 . 1 . . . . . 109 LYS N . 50396 1 195 . 1 . 1 114 114 CYS H H 1 7.23 0.020 . 1 . . . . . 110 CYS H . 50396 1 196 . 1 . 1 114 114 CYS N N 15 117.675 0.3 . 1 . . . . . 110 CYS N . 50396 1 197 . 1 . 1 115 115 TYR H H 1 7.727 0.020 . 1 . . . . . 111 TYR H . 50396 1 198 . 1 . 1 115 115 TYR N N 15 113.707 0.3 . 1 . . . . . 111 TYR N . 50396 1 199 . 1 . 1 116 116 LYS H H 1 8.4 0.020 . 1 . . . . . 112 LYS H . 50396 1 200 . 1 . 1 116 116 LYS N N 15 119.729 0.3 . 1 . . . . . 112 LYS N . 50396 1 201 . 1 . 1 117 117 ALA H H 1 7.085 0.020 . 1 . . . . . 113 ALA H . 50396 1 202 . 1 . 1 117 117 ALA N N 15 119.488 0.3 . 1 . . . . . 113 ALA N . 50396 1 203 . 1 . 1 118 118 MET H H 1 7.299 0.020 . 1 . . . . . 114 MET H . 50396 1 204 . 1 . 1 118 118 MET N N 15 113.657 0.3 . 1 . . . . . 114 MET N . 50396 1 205 . 1 . 1 119 119 ASN H H 1 7.023 0.020 . 1 . . . . . 115 ASN H . 50396 1 206 . 1 . 1 119 119 ASN N N 15 110.865 0.3 . 1 . . . . . 115 ASN N . 50396 1 207 . 1 . 1 120 120 ALA H H 1 6.431 0.020 . 1 . . . . . 116 ALA H . 50396 1 208 . 1 . 1 120 120 ALA N N 15 119.974 0.3 . 1 . . . . . 116 ALA N . 50396 1 209 . 1 . 1 121 121 TYR H H 1 7.058 0.020 . 1 . . . . . 117 TYR H . 50396 1 210 . 1 . 1 121 121 TYR N N 15 118.968 0.3 . 1 . . . . . 117 TYR N . 50396 1 211 . 1 . 1 123 123 LEU H H 1 7.43 0.020 . 1 . . . . . 119 LEU H . 50396 1 212 . 1 . 1 123 123 LEU N N 15 118.079 0.3 . 1 . . . . . 119 LEU N . 50396 1 213 . 1 . 1 124 124 VAL H H 1 8.807 0.020 . 1 . . . . . 120 VAL H . 50396 1 214 . 1 . 1 124 124 VAL N N 15 130.403 0.3 . 1 . . . . . 120 VAL N . 50396 1 215 . 1 . 1 125 125 VAL H H 1 8.863 0.020 . 1 . . . . . 121 VAL H . 50396 1 216 . 1 . 1 125 125 VAL N N 15 127.763 0.3 . 1 . . . . . 121 VAL N . 50396 1 217 . 1 . 1 126 126 THR H H 1 8.995 0.020 . 1 . . . . . 122 THR H . 50396 1 218 . 1 . 1 126 126 THR N N 15 121.127 0.3 . 1 . . . . . 122 THR N . 50396 1 219 . 1 . 1 128 128 LEU H H 1 8.707 0.020 . 1 . . . . . 124 LEU H . 50396 1 220 . 1 . 1 128 128 LEU N N 15 117.288 0.3 . 1 . . . . . 124 LEU N . 50396 1 221 . 1 . 1 130 130 SER H H 1 8.982 0.020 . 1 . . . . . 126 SER H . 50396 1 222 . 1 . 1 130 130 SER N N 15 119.533 0.3 . 1 . . . . . 126 SER N . 50396 1 223 . 1 . 1 131 131 ALA H H 1 7.057 0.020 . 1 . . . . . 127 ALA H . 50396 1 224 . 1 . 1 131 131 ALA N N 15 118.011 0.3 . 1 . . . . . 127 ALA N . 50396 1 225 . 1 . 1 132 132 GLY H H 1 9.547 0.020 . 1 . . . . . 128 GLY H . 50396 1 226 . 1 . 1 132 132 GLY N N 15 113.693 0.3 . 1 . . . . . 128 GLY N . 50396 1 227 . 1 . 1 134 134 PHE H H 1 7.662 0.020 . 1 . . . . . 130 PHE H . 50396 1 228 . 1 . 1 134 134 PHE N N 15 118.802 0.3 . 1 . . . . . 130 PHE N . 50396 1 229 . 1 . 1 135 135 GLY H H 1 7.571 0.020 . 1 . . . . . 131 GLY H . 50396 1 230 . 1 . 1 135 135 GLY N N 15 102.4 0.3 . 1 . . . . . 131 GLY N . 50396 1 231 . 1 . 1 136 136 VAL H H 1 8.431 0.020 . 1 . . . . . 132 VAL H . 50396 1 232 . 1 . 1 136 136 VAL N N 15 123.291 0.3 . 1 . . . . . 132 VAL N . 50396 1 233 . 1 . 1 137 137 LYS H H 1 8.566 0.020 . 1 . . . . . 133 LYS H . 50396 1 234 . 1 . 1 137 137 LYS N N 15 127.779 0.3 . 1 . . . . . 133 LYS N . 50396 1 235 . 1 . 1 139 139 ALA H H 1 8.615 0.020 . 1 . . . . . 135 ALA H . 50396 1 236 . 1 . 1 139 139 ALA N N 15 115.218 0.3 . 1 . . . . . 135 ALA N . 50396 1 237 . 1 . 1 140 140 VAL H H 1 7.232 0.020 . 1 . . . . . 136 VAL H . 50396 1 238 . 1 . 1 140 140 VAL N N 15 118.213 0.3 . 1 . . . . . 136 VAL N . 50396 1 239 . 1 . 1 141 141 SER H H 1 7.291 0.020 . 1 . . . . . 137 SER H . 50396 1 240 . 1 . 1 141 141 SER N N 15 111.779 0.3 . 1 . . . . . 137 SER N . 50396 1 241 . 1 . 1 142 142 PHE H H 1 8.796 0.020 . 1 . . . . . 138 PHE H . 50396 1 242 . 1 . 1 142 142 PHE N N 15 116.752 0.3 . 1 . . . . . 138 PHE N . 50396 1 243 . 1 . 1 143 143 ASP H H 1 7.619 0.020 . 1 . . . . . 139 ASP H . 50396 1 244 . 1 . 1 143 143 ASP N N 15 118.217 0.3 . 1 . . . . . 139 ASP N . 50396 1 245 . 1 . 1 144 144 TYR H H 1 7.643 0.020 . 1 . . . . . 140 TYR H . 50396 1 246 . 1 . 1 144 144 TYR N N 15 115.427 0.3 . 1 . . . . . 140 TYR N . 50396 1 247 . 1 . 1 145 145 LEU H H 1 7.213 0.020 . 1 . . . . . 141 LEU H . 50396 1 248 . 1 . 1 145 145 LEU N N 15 121.721 0.3 . 1 . . . . . 141 LEU N . 50396 1 249 . 1 . 1 146 146 ILE H H 1 8.051 0.020 . 1 . . . . . 142 ILE H . 50396 1 250 . 1 . 1 146 146 ILE N N 15 116.741 0.3 . 1 . . . . . 142 ILE N . 50396 1 251 . 1 . 1 147 147 ARG H H 1 7.528 0.020 . 1 . . . . . 143 ARG H . 50396 1 252 . 1 . 1 147 147 ARG N N 15 118.238 0.3 . 1 . . . . . 143 ARG N . 50396 1 253 . 1 . 1 148 148 GLU H H 1 7.4 0.020 . 1 . . . . . 144 GLU H . 50396 1 254 . 1 . 1 148 148 GLU N N 15 113.967 0.3 . 1 . . . . . 144 GLU N . 50396 1 255 . 1 . 1 149 149 ALA H H 1 8.29 0.020 . 1 . . . . . 145 ALA H . 50396 1 256 . 1 . 1 149 149 ALA N N 15 122.258 0.3 . 1 . . . . . 145 ALA N . 50396 1 257 . 1 . 1 150 150 LYS H H 1 9.053 0.020 . 1 . . . . . 146 LYS H . 50396 1 258 . 1 . 1 150 150 LYS N N 15 122.821 0.3 . 1 . . . . . 146 LYS N . 50396 1 259 . 1 . 1 151 151 THR H H 1 7.008 0.020 . 1 . . . . . 147 THR H . 50396 1 260 . 1 . 1 151 151 THR N N 15 115.717 0.3 . 1 . . . . . 147 THR N . 50396 1 261 . 1 . 1 152 152 ARG H H 1 7.35 0.020 . 1 . . . . . 148 ARG H . 50396 1 262 . 1 . 1 152 152 ARG N N 15 120.397 0.3 . 1 . . . . . 148 ARG N . 50396 1 263 . 1 . 1 154 154 LEU H H 1 9.161 0.020 . 1 . . . . . 150 LEU H . 50396 1 264 . 1 . 1 154 154 LEU N N 15 129.373 0.3 . 1 . . . . . 150 LEU N . 50396 1 265 . 1 . 1 155 155 VAL H H 1 8.961 0.020 . 1 . . . . . 151 VAL H . 50396 1 266 . 1 . 1 155 155 VAL N N 15 124.864 0.3 . 1 . . . . . 151 VAL N . 50396 1 267 . 1 . 1 156 156 VAL H H 1 8.945 0.020 . 1 . . . . . 152 VAL H . 50396 1 268 . 1 . 1 156 156 VAL N N 15 128.623 0.3 . 1 . . . . . 152 VAL N . 50396 1 269 . 1 . 1 157 157 VAL H H 1 9.073 0.020 . 1 . . . . . 153 VAL H . 50396 1 270 . 1 . 1 157 157 VAL N N 15 122.014 0.3 . 1 . . . . . 153 VAL N . 50396 1 271 . 1 . 1 159 159 SER H H 1 7.108 0.020 . 1 . . . . . 155 SER H . 50396 1 272 . 1 . 1 159 159 SER N N 15 113.633 0.3 . 1 . . . . . 155 SER N . 50396 1 273 . 1 . 1 160 160 GLN H H 1 9.211 0.020 . 1 . . . . . 156 GLN H . 50396 1 274 . 1 . 1 160 160 GLN N N 15 130.235 0.3 . 1 . . . . . 156 GLN N . 50396 1 275 . 1 . 1 161 161 ASP H H 1 8.2 0.020 . 1 . . . . . 157 ASP H . 50396 1 276 . 1 . 1 161 161 ASP N N 15 119.108 0.3 . 1 . . . . . 157 ASP N . 50396 1 277 . 1 . 1 162 162 VAL H H 1 7.445 0.020 . 1 . . . . . 158 VAL H . 50396 1 278 . 1 . 1 162 162 VAL N N 15 121.909 0.3 . 1 . . . . . 158 VAL N . 50396 1 279 . 1 . 1 163 163 TYR H H 1 8.218 0.020 . 1 . . . . . 159 TYR H . 50396 1 280 . 1 . 1 163 163 TYR N N 15 120.936 0.3 . 1 . . . . . 159 TYR N . 50396 1 281 . 1 . 1 164 164 LYS H H 1 8.628 0.020 . 1 . . . . . 160 LYS H . 50396 1 282 . 1 . 1 164 164 LYS N N 15 118.887 0.3 . 1 . . . . . 160 LYS N . 50396 1 283 . 1 . 1 165 165 SER H H 1 7.527 0.020 . 1 . . . . . 161 SER H . 50396 1 284 . 1 . 1 165 165 SER N N 15 113.355 0.3 . 1 . . . . . 161 SER N . 50396 1 285 . 1 . 1 166 166 LEU H H 1 7.177 0.020 . 1 . . . . . 162 LEU H . 50396 1 286 . 1 . 1 166 166 LEU N N 15 118.845 0.3 . 1 . . . . . 162 LEU N . 50396 1 287 . 1 . 1 167 167 THR H H 1 7.057 0.020 . 1 . . . . . 163 THR H . 50396 1 288 . 1 . 1 167 167 THR N N 15 106.128 0.3 . 1 . . . . . 163 THR N . 50396 1 289 . 1 . 1 168 168 ILE H H 1 6.981 0.020 . 1 . . . . . 164 ILE H . 50396 1 290 . 1 . 1 168 168 ILE N N 15 125.822 0.3 . 1 . . . . . 164 ILE N . 50396 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 50396 _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' . . . 50396 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 . . 50396 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 7.978 0.020 . 1 . . . . . 2 LEU H . 50396 2 2 . 1 . 1 6 6 LEU N N 15 116.503 0.3 . 1 . . . . . 2 LEU N . 50396 2 3 . 1 . 1 7 7 SER H H 1 7.824 0.020 . 1 . . . . . 3 SER H . 50396 2 4 . 1 . 1 7 7 SER N N 15 113.739 0.3 . 1 . . . . . 3 SER N . 50396 2 5 . 1 . 1 8 8 ASN H H 1 7.907 0.020 . 1 . . . . . 4 ASN H . 50396 2 6 . 1 . 1 8 8 ASN N N 15 116.873 0.3 . 1 . . . . . 4 ASN N . 50396 2 7 . 1 . 1 9 9 PHE H H 1 8.043 0.020 . 1 . . . . . 5 PHE H . 50396 2 8 . 1 . 1 9 9 PHE N N 15 117.829 0.3 . 1 . . . . . 5 PHE N . 50396 2 9 . 1 . 1 10 10 GLU H H 1 9.436 0.020 . 1 . . . . . 6 GLU H . 50396 2 10 . 1 . 1 10 10 GLU N N 15 128.764 0.3 . 1 . . . . . 6 GLU N . 50396 2 11 . 1 . 1 11 11 HIS H H 1 8.175 0.020 . 1 . . . . . 7 HIS H . 50396 2 12 . 1 . 1 11 11 HIS N N 15 121.805 0.3 . 1 . . . . . 7 HIS N . 50396 2 13 . 1 . 1 12 12 LYS H H 1 9.195 0.020 . 1 . . . . . 8 LYS H . 50396 2 14 . 1 . 1 12 12 LYS N N 15 118.933 0.3 . 1 . . . . . 8 LYS N . 50396 2 15 . 1 . 1 14 14 ILE H H 1 8.846 0.020 . 1 . . . . . 10 ILE H . 50396 2 16 . 1 . 1 14 14 ILE N N 15 129.813 0.3 . 1 . . . . . 10 ILE N . 50396 2 17 . 1 . 1 15 15 THR H H 1 8.463 0.020 . 1 . . . . . 11 THR H . 50396 2 18 . 1 . 1 15 15 THR N N 15 110.092 0.3 . 1 . . . . . 11 THR N . 50396 2 19 . 1 . 1 16 16 GLU H H 1 8.961 0.3 . 1 . . . . . 12 GLU H . 50396 2 20 . 1 . 1 16 16 GLU N N 15 116.616 0.3 . 1 . . . . . 12 GLU N . 50396 2 21 . 1 . 1 17 17 CYS H H 1 7.637 0.020 . 1 . . . . . 13 CYS H . 50396 2 22 . 1 . 1 17 17 CYS N N 15 112.672 0.3 . 1 . . . . . 13 CYS N . 50396 2 23 . 1 . 1 19 19 THR H H 1 8.479 0.020 . 1 . . . . . 15 THR H . 50396 2 24 . 1 . 1 19 19 THR N N 15 126.663 0.3 . 1 . . . . . 15 THR N . 50396 2 25 . 1 . 1 20 20 ILE H H 1 9.096 0.020 . 1 . . . . . 16 ILE H . 50396 2 26 . 1 . 1 20 20 ILE N N 15 126.173 0.3 . 1 . . . . . 16 ILE N . 50396 2 27 . 1 . 1 21 21 VAL H H 1 9.539 0.020 . 1 . . . . . 17 VAL H . 50396 2 28 . 1 . 1 21 21 VAL N N 15 127.884 0.3 . 1 . . . . . 17 VAL N . 50396 2 29 . 1 . 1 22 22 LEU H H 1 8.356 0.020 . 1 . . . . . 18 LEU H . 50396 2 30 . 1 . 1 22 22 LEU N N 15 129.769 0.3 . 1 . . . . . 18 LEU N . 50396 2 31 . 1 . 1 23 23 GLY H H 1 8.482 0.020 . 1 . . . . . 19 GLY H . 50396 2 32 . 1 . 1 23 23 GLY N N 15 113.217 0.3 . 1 . . . . . 19 GLY N . 50396 2 33 . 1 . 1 24 24 ASP H H 1 7.727 0.020 . 1 . . . . . 20 ASP H . 50396 2 34 . 1 . 1 24 24 ASP N N 15 119.707 0.3 . 1 . . . . . 20 ASP N . 50396 2 35 . 1 . 1 26 26 ILE H H 1 7.992 0.020 . 1 . . . . . 22 ILE H . 50396 2 36 . 1 . 1 26 26 ILE N N 15 115.818 0.3 . 1 . . . . . 22 ILE N . 50396 2 37 . 1 . 1 27 27 GLN H H 1 7.471 0.020 . 1 . . . . . 23 GLN H . 50396 2 38 . 1 . 1 27 27 GLN N N 15 119.542 0.3 . 1 . . . . . 23 GLN N . 50396 2 39 . 1 . 1 28 28 VAL H H 1 8.017 0.020 . 1 . . . . . 24 VAL H . 50396 2 40 . 1 . 1 28 28 VAL N N 15 119.466 0.3 . 1 . . . . . 24 VAL N . 50396 2 41 . 1 . 1 29 29 ALA H H 1 8.233 0.020 . 1 . . . . . 25 ALA H . 50396 2 42 . 1 . 1 29 29 ALA N N 15 120.574 0.3 . 1 . . . . . 25 ALA N . 50396 2 43 . 1 . 1 30 30 LYS H H 1 7.634 0.020 . 1 . . . . . 26 LYS H . 50396 2 44 . 1 . 1 30 30 LYS N N 15 115.881 0.3 . 1 . . . . . 26 LYS N . 50396 2 45 . 1 . 1 31 31 CYS H H 1 7.636 0.020 . 1 . . . . . 27 CYS H . 50396 2 46 . 1 . 1 31 31 CYS N N 15 115.29 0.3 . 1 . . . . . 27 CYS N . 50396 2 47 . 1 . 1 32 32 TYR H H 1 7.607 0.020 . 1 . . . . . 28 TYR H . 50396 2 48 . 1 . 1 32 32 TYR N N 15 117.904 0.3 . 1 . . . . . 28 TYR N . 50396 2 49 . 1 . 1 33 33 GLY H H 1 8.745 0.020 . 1 . . . . . 29 GLY H . 50396 2 50 . 1 . 1 33 33 GLY N N 15 112.886 0.3 . 1 . . . . . 29 GLY N . 50396 2 51 . 1 . 1 34 34 GLU H H 1 9.038 0.020 . 1 . . . . . 30 GLU H . 50396 2 52 . 1 . 1 34 34 GLU N N 15 117.715 0.3 . 1 . . . . . 30 GLU N . 50396 2 53 . 1 . 1 35 35 SER H H 1 7.987 0.020 . 1 . . . . . 31 SER H . 50396 2 54 . 1 . 1 35 35 SER N N 15 115.278 0.3 . 1 . . . . . 31 SER N . 50396 2 55 . 1 . 1 36 36 VAL H H 1 7.667 0.020 . 1 . . . . . 32 VAL H . 50396 2 56 . 1 . 1 36 36 VAL N N 15 119.472 0.3 . 1 . . . . . 32 VAL N . 50396 2 57 . 1 . 1 37 37 LEU H H 1 7.464 0.020 . 1 . . . . . 33 LEU H . 50396 2 58 . 1 . 1 37 37 LEU N N 15 128.825 0.3 . 1 . . . . . 33 LEU N . 50396 2 59 . 1 . 1 39 39 ASN H H 1 8.293 0.020 . 1 . . . . . 35 ASN H . 50396 2 60 . 1 . 1 39 39 ASN N N 15 119.244 0.3 . 1 . . . . . 35 ASN N . 50396 2 61 . 1 . 1 40 40 ALA H H 1 6.343 0.020 . 1 . . . . . 36 ALA H . 50396 2 62 . 1 . 1 40 40 ALA N N 15 131.073 0.3 . 1 . . . . . 36 ALA N . 50396 2 63 . 1 . 1 41 41 ALA H H 1 8.378 0.020 . 1 . . . . . 37 ALA H . 50396 2 64 . 1 . 1 41 41 ALA N N 15 128.823 0.3 . 1 . . . . . 37 ALA N . 50396 2 65 . 1 . 1 42 42 ASN H H 1 7.348 0.020 . 1 . . . . . 38 ASN H . 50396 2 66 . 1 . 1 42 42 ASN N N 15 112.765 0.3 . 1 . . . . . 38 ASN N . 50396 2 67 . 1 . 1 43 43 THR H H 1 8.235 0.020 . 1 . . . . . 39 THR H . 50396 2 68 . 1 . 1 43 43 THR N N 15 107.64 0.3 . 1 . . . . . 39 THR N . 50396 2 69 . 1 . 1 44 44 HIS H H 1 7.321 0.020 . 1 . . . . . 40 HIS H . 50396 2 70 . 1 . 1 44 44 HIS N N 15 115.447 0.3 . 1 . . . . . 40 HIS N . 50396 2 71 . 1 . 1 45 45 LEU H H 1 8.105 0.020 . 1 . . . . . 41 LEU H . 50396 2 72 . 1 . 1 45 45 LEU N N 15 115.045 0.3 . 1 . . . . . 41 LEU N . 50396 2 73 . 1 . 1 46 46 LYS H H 1 8.151 0.020 . 1 . . . . . 42 LYS H . 50396 2 74 . 1 . 1 46 46 LYS N N 15 115.994 0.3 . 1 . . . . . 42 LYS N . 50396 2 75 . 1 . 1 48 48 GLY H H 1 8.026 0.020 . 1 . . . . . 44 GLY H . 50396 2 76 . 1 . 1 48 48 GLY N N 15 110.202 0.3 . 1 . . . . . 44 GLY N . 50396 2 77 . 1 . 1 49 49 GLY H H 1 8.084 0.020 . 1 . . . . . 45 GLY H . 50396 2 78 . 1 . 1 49 49 GLY N N 15 108.792 0.3 . 1 . . . . . 45 GLY N . 50396 2 79 . 1 . 1 51 51 ILE H H 1 8.691 0.020 . 1 . . . . . 47 ILE H . 50396 2 80 . 1 . 1 51 51 ILE N N 15 126.059 0.3 . 1 . . . . . 47 ILE N . 50396 2 81 . 1 . 1 52 52 ALA H H 1 8.6 0.020 . 1 . . . . . 48 ALA H . 50396 2 82 . 1 . 1 52 52 ALA N N 15 127.232 0.3 . 1 . . . . . 48 ALA N . 50396 2 83 . 1 . 1 53 53 GLY H H 1 7.745 0.020 . 1 . . . . . 49 GLY H . 50396 2 84 . 1 . 1 53 53 GLY N N 15 105.531 0.3 . 1 . . . . . 49 GLY N . 50396 2 85 . 1 . 1 54 54 ALA H H 1 7.728 0.3 . 1 . . . . . 50 ALA H . 50396 2 86 . 1 . 1 54 54 ALA N N 15 126.862 0.3 . 1 . . . . . 50 ALA N . 50396 2 87 . 1 . 1 55 55 ILE H H 1 9.064 0.020 . 1 . . . . . 51 ILE H . 50396 2 88 . 1 . 1 55 55 ILE N N 15 122.628 0.3 . 1 . . . . . 51 ILE N . 50396 2 89 . 1 . 1 56 56 ASN H H 1 8.531 0.020 . 1 . . . . . 52 ASN H . 50396 2 90 . 1 . 1 56 56 ASN N N 15 117.5 0.3 . 1 . . . . . 52 ASN N . 50396 2 91 . 1 . 1 57 57 ALA H H 1 8.747 0.020 . 1 . . . . . 53 ALA H . 50396 2 92 . 1 . 1 57 57 ALA N N 15 124.113 0.3 . 1 . . . . . 53 ALA N . 50396 2 93 . 1 . 1 58 58 ALA H H 1 8.322 0.020 . 1 . . . . . 54 ALA H . 50396 2 94 . 1 . 1 58 58 ALA N N 15 123.004 0.3 . 1 . . . . . 54 ALA N . 50396 2 95 . 1 . 1 59 59 SER H H 1 7.837 0.020 . 1 . . . . . 55 SER H . 50396 2 96 . 1 . 1 59 59 SER N N 15 111.516 0.3 . 1 . . . . . 55 SER N . 50396 2 97 . 1 . 1 60 60 LYS H H 1 8.46 0.020 . 1 . . . . . 56 LYS H . 50396 2 98 . 1 . 1 60 60 LYS N N 15 121.684 0.3 . 1 . . . . . 56 LYS N . 50396 2 99 . 1 . 1 61 61 GLY H H 1 7.864 0.020 . 1 . . . . . 57 GLY H . 50396 2 100 . 1 . 1 61 61 GLY N N 15 104.06 0.3 . 1 . . . . . 57 GLY N . 50396 2 101 . 1 . 1 62 62 ALA H H 1 7.758 0.020 . 1 . . . . . 58 ALA H . 50396 2 102 . 1 . 1 62 62 ALA N N 15 125.91 0.3 . 1 . . . . . 58 ALA N . 50396 2 103 . 1 . 1 63 63 VAL H H 1 8.093 0.020 . 1 . . . . . 59 VAL H . 50396 2 104 . 1 . 1 63 63 VAL N N 15 117.553 0.3 . 1 . . . . . 59 VAL N . 50396 2 105 . 1 . 1 64 64 GLN H H 1 8.153 0.020 . 1 . . . . . 60 GLN H . 50396 2 106 . 1 . 1 64 64 GLN N N 15 123.336 0.3 . 1 . . . . . 60 GLN N . 50396 2 107 . 1 . 1 66 66 GLU H H 1 7.832 0.020 . 1 . . . . . 62 GLU H . 50396 2 108 . 1 . 1 66 66 GLU N N 15 119.183 0.3 . 1 . . . . . 62 GLU N . 50396 2 109 . 1 . 1 67 67 SER H H 1 8.364 0.020 . 1 . . . . . 63 SER H . 50396 2 110 . 1 . 1 67 67 SER N N 15 117.291 0.3 . 1 . . . . . 63 SER N . 50396 2 111 . 1 . 1 68 68 ASP H H 1 8.872 0.020 . 1 . . . . . 64 ASP H . 50396 2 112 . 1 . 1 68 68 ASP N N 15 123.142 0.3 . 1 . . . . . 64 ASP N . 50396 2 113 . 1 . 1 70 70 TYR H H 1 8.12 0.3 . 1 . . . . . 66 TYR H . 50396 2 114 . 1 . 1 70 70 TYR N N 15 122.837 0.3 . 1 . . . . . 66 TYR N . 50396 2 115 . 1 . 1 71 71 ILE H H 1 8.583 0.020 . 1 . . . . . 67 ILE H . 50396 2 116 . 1 . 1 71 71 ILE N N 15 120.223 0.3 . 1 . . . . . 67 ILE N . 50396 2 117 . 1 . 1 72 72 LEU H H 1 7.929 0.020 . 1 . . . . . 68 LEU H . 50396 2 118 . 1 . 1 72 72 LEU N N 15 121.292 0.3 . 1 . . . . . 68 LEU N . 50396 2 119 . 1 . 1 73 73 ALA H H 1 7.324 0.020 . 1 . . . . . 69 ALA H . 50396 2 120 . 1 . 1 73 73 ALA N N 15 118.898 0.3 . 1 . . . . . 69 ALA N . 50396 2 121 . 1 . 1 74 74 LYS H H 1 8.428 0.020 . 1 . . . . . 70 LYS H . 50396 2 122 . 1 . 1 74 74 LYS N N 15 115.786 0.3 . 1 . . . . . 70 LYS N . 50396 2 123 . 1 . 1 75 75 GLY H H 1 8.113 0.020 . 1 . . . . . 71 GLY H . 50396 2 124 . 1 . 1 75 75 GLY N N 15 110.737 0.3 . 1 . . . . . 71 GLY N . 50396 2 125 . 1 . 1 77 77 LEU H H 1 8.358 0.020 . 1 . . . . . 73 LEU H . 50396 2 126 . 1 . 1 77 77 LEU N N 15 123.128 0.3 . 1 . . . . . 73 LEU N . 50396 2 127 . 1 . 1 78 78 GLN H H 1 8.458 0.020 . 1 . . . . . 74 GLN H . 50396 2 128 . 1 . 1 78 78 GLN N N 15 117.08 0.3 . 1 . . . . . 74 GLN N . 50396 2 129 . 1 . 1 79 79 VAL H H 1 8.184 0.020 . 1 . . . . . 75 VAL H . 50396 2 130 . 1 . 1 79 79 VAL N N 15 120.42 0.3 . 1 . . . . . 75 VAL N . 50396 2 131 . 1 . 1 80 80 GLY H H 1 9.228 0.020 . 1 . . . . . 76 GLY H . 50396 2 132 . 1 . 1 80 80 GLY N N 15 118.184 0.3 . 1 . . . . . 76 GLY N . 50396 2 133 . 1 . 1 81 81 ASP H H 1 7.964 0.020 . 1 . . . . . 77 ASP H . 50396 2 134 . 1 . 1 81 81 ASP N N 15 119.839 0.3 . 1 . . . . . 77 ASP N . 50396 2 135 . 1 . 1 82 82 SER H H 1 7.895 0.020 . 1 . . . . . 78 SER H . 50396 2 136 . 1 . 1 82 82 SER N N 15 108.157 0.3 . 1 . . . . . 78 SER N . 50396 2 137 . 1 . 1 83 83 VAL H H 1 8.752 0.020 . 1 . . . . . 79 VAL H . 50396 2 138 . 1 . 1 83 83 VAL N N 15 117.663 0.3 . 1 . . . . . 79 VAL N . 50396 2 139 . 1 . 1 84 84 LEU H H 1 8.577 0.020 . 1 . . . . . 80 LEU H . 50396 2 140 . 1 . 1 84 84 LEU N N 15 131.948 0.3 . 1 . . . . . 80 LEU N . 50396 2 141 . 1 . 1 85 85 LEU H H 1 9.202 0.020 . 1 . . . . . 81 LEU H . 50396 2 142 . 1 . 1 85 85 LEU N N 15 130.939 0.3 . 1 . . . . . 81 LEU N . 50396 2 143 . 1 . 1 86 86 GLN H H 1 9.876 0.020 . 1 . . . . . 82 GLN H . 50396 2 144 . 1 . 1 86 86 GLN N N 15 121.415 0.3 . 1 . . . . . 82 GLN N . 50396 2 145 . 1 . 1 87 87 GLY H H 1 8.56 0.020 . 1 . . . . . 83 GLY H . 50396 2 146 . 1 . 1 87 87 GLY N N 15 104.515 0.3 . 1 . . . . . 83 GLY N . 50396 2 147 . 1 . 1 88 88 HIS H H 1 7.744 0.020 . 1 . . . . . 84 HIS H . 50396 2 148 . 1 . 1 88 88 HIS N N 15 114.169 0.3 . 1 . . . . . 84 HIS N . 50396 2 149 . 1 . 1 89 89 SER H H 1 8.63 0.020 . 1 . . . . . 85 SER H . 50396 2 150 . 1 . 1 89 89 SER N N 15 108.894 0.3 . 1 . . . . . 85 SER N . 50396 2 151 . 1 . 1 90 90 LEU H H 1 8.494 0.020 . 1 . . . . . 86 LEU H . 50396 2 152 . 1 . 1 90 90 LEU N N 15 122.698 0.3 . 1 . . . . . 86 LEU N . 50396 2 153 . 1 . 1 91 91 ALA H H 1 7.295 0.020 . 1 . . . . . 87 ALA H . 50396 2 154 . 1 . 1 91 91 ALA N N 15 115.793 0.3 . 1 . . . . . 87 ALA N . 50396 2 155 . 1 . 1 92 92 LYS H H 1 8.843 0.020 . 1 . . . . . 88 LYS H . 50396 2 156 . 1 . 1 92 92 LYS N N 15 122.381 0.3 . 1 . . . . . 88 LYS N . 50396 2 157 . 1 . 1 93 93 ASN H H 1 7.443 0.020 . 1 . . . . . 89 ASN H . 50396 2 158 . 1 . 1 93 93 ASN N N 15 108.463 0.3 . 1 . . . . . 89 ASN N . 50396 2 159 . 1 . 1 94 94 ILE H H 1 7.104 0.020 . 1 . . . . . 90 ILE H . 50396 2 160 . 1 . 1 94 94 ILE N N 15 119.6 0.3 . 1 . . . . . 90 ILE N . 50396 2 161 . 1 . 1 95 95 LEU H H 1 8.638 0.020 . 1 . . . . . 91 LEU H . 50396 2 162 . 1 . 1 95 95 LEU N N 15 129.867 0.3 . 1 . . . . . 91 LEU N . 50396 2 163 . 1 . 1 96 96 HIS H H 1 9.184 0.020 . 1 . . . . . 92 HIS H . 50396 2 164 . 1 . 1 96 96 HIS N N 15 130.067 0.3 . 1 . . . . . 92 HIS N . 50396 2 165 . 1 . 1 97 97 VAL H H 1 8.638 0.020 . 1 . . . . . 93 VAL H . 50396 2 166 . 1 . 1 97 97 VAL N N 15 120.942 0.3 . 1 . . . . . 93 VAL N . 50396 2 167 . 1 . 1 98 98 VAL H H 1 8.162 0.020 . 1 . . . . . 94 VAL H . 50396 2 168 . 1 . 1 98 98 VAL N N 15 126.446 0.3 . 1 . . . . . 94 VAL N . 50396 2 169 . 1 . 1 99 99 GLY H H 1 8.877 0.020 . 1 . . . . . 95 GLY H . 50396 2 170 . 1 . 1 99 99 GLY N N 15 114.574 0.3 . 1 . . . . . 95 GLY N . 50396 2 171 . 1 . 1 101 101 ASP H H 1 8.709 0.020 . 1 . . . . . 97 ASP H . 50396 2 172 . 1 . 1 101 101 ASP N N 15 120.796 0.3 . 1 . . . . . 97 ASP N . 50396 2 173 . 1 . 1 102 102 ALA H H 1 9.359 0.020 . 1 . . . . . 98 ALA H . 50396 2 174 . 1 . 1 102 102 ALA N N 15 130.075 0.3 . 1 . . . . . 98 ALA N . 50396 2 175 . 1 . 1 103 103 ARG H H 1 8.498 0.020 . 1 . . . . . 99 ARG H . 50396 2 176 . 1 . 1 103 103 ARG N N 15 119.451 0.3 . 1 . . . . . 99 ARG N . 50396 2 177 . 1 . 1 104 104 ALA H H 1 6.807 0.020 . 1 . . . . . 100 ALA H . 50396 2 178 . 1 . 1 104 104 ALA N N 15 118.975 0.3 . 1 . . . . . 100 ALA N . 50396 2 179 . 1 . 1 105 105 LYS H H 1 7.777 0.020 . 1 . . . . . 101 LYS H . 50396 2 180 . 1 . 1 105 105 LYS N N 15 113.373 0.3 . 1 . . . . . 101 LYS N . 50396 2 181 . 1 . 1 108 108 VAL H H 1 8.319 0.020 . 1 . . . . . 104 VAL H . 50396 2 182 . 1 . 1 108 108 VAL N N 15 127.644 0.3 . 1 . . . . . 104 VAL N . 50396 2 183 . 1 . 1 109 109 SER H H 1 8.412 0.020 . 1 . . . . . 105 SER H . 50396 2 184 . 1 . 1 109 109 SER N N 15 114.567 0.3 . 1 . . . . . 105 SER N . 50396 2 185 . 1 . 1 110 110 LEU H H 1 7.822 0.020 . 1 . . . . . 106 LEU H . 50396 2 186 . 1 . 1 110 110 LEU N N 15 124.415 0.3 . 1 . . . . . 106 LEU N . 50396 2 187 . 1 . 1 111 111 LEU H H 1 8.299 0.020 . 1 . . . . . 107 LEU H . 50396 2 188 . 1 . 1 111 111 LEU N N 15 119.914 0.3 . 1 . . . . . 107 LEU N . 50396 2 189 . 1 . 1 112 112 SER H H 1 7.687 0.020 . 1 . . . . . 108 SER H . 50396 2 190 . 1 . 1 112 112 SER N N 15 113.663 0.3 . 1 . . . . . 108 SER N . 50396 2 191 . 1 . 1 113 113 LYS H H 1 6.962 0.020 . 1 . . . . . 109 LYS H . 50396 2 192 . 1 . 1 113 113 LYS N N 15 120.003 0.3 . 1 . . . . . 109 LYS N . 50396 2 193 . 1 . 1 114 114 CYS H H 1 7.389 0.020 . 1 . . . . . 110 CYS H . 50396 2 194 . 1 . 1 114 114 CYS N N 15 117.509 0.3 . 1 . . . . . 110 CYS N . 50396 2 195 . 1 . 1 115 115 TYR H H 1 7.828 0.020 . 1 . . . . . 111 TYR H . 50396 2 196 . 1 . 1 115 115 TYR N N 15 113.032 0.3 . 1 . . . . . 111 TYR N . 50396 2 197 . 1 . 1 116 116 LYS H H 1 8.495 0.020 . 1 . . . . . 112 LYS H . 50396 2 198 . 1 . 1 116 116 LYS N N 15 119.802 0.3 . 1 . . . . . 112 LYS N . 50396 2 199 . 1 . 1 117 117 ALA H H 1 7.208 0.020 . 1 . . . . . 113 ALA H . 50396 2 200 . 1 . 1 117 117 ALA N N 15 119.536 0.3 . 1 . . . . . 113 ALA N . 50396 2 201 . 1 . 1 118 118 MET H H 1 7.42 0.020 . 1 . . . . . 114 MET H . 50396 2 202 . 1 . 1 118 118 MET N N 15 113.743 0.3 . 1 . . . . . 114 MET N . 50396 2 203 . 1 . 1 119 119 ASN H H 1 7.121 0.020 . 1 . . . . . 115 ASN H . 50396 2 204 . 1 . 1 119 119 ASN N N 15 111.063 0.3 . 1 . . . . . 115 ASN N . 50396 2 205 . 1 . 1 120 120 ALA H H 1 6.53 0.020 . 1 . . . . . 116 ALA H . 50396 2 206 . 1 . 1 120 120 ALA N N 15 119.977 0.3 . 1 . . . . . 116 ALA N . 50396 2 207 . 1 . 1 121 121 TYR H H 1 7.13 0.020 . 1 . . . . . 117 TYR H . 50396 2 208 . 1 . 1 121 121 TYR N N 15 118.911 0.3 . 1 . . . . . 117 TYR N . 50396 2 209 . 1 . 1 123 123 LEU H H 1 7.466 0.020 . 1 . . . . . 119 LEU H . 50396 2 210 . 1 . 1 123 123 LEU N N 15 118.142 0.3 . 1 . . . . . 119 LEU N . 50396 2 211 . 1 . 1 124 124 VAL H H 1 8.91 0.020 . 1 . . . . . 120 VAL H . 50396 2 212 . 1 . 1 124 124 VAL N N 15 130.047 0.3 . 1 . . . . . 120 VAL N . 50396 2 213 . 1 . 1 125 125 VAL H H 1 8.908 0.020 . 1 . . . . . 121 VAL H . 50396 2 214 . 1 . 1 125 125 VAL N N 15 127.826 0.3 . 1 . . . . . 121 VAL N . 50396 2 215 . 1 . 1 126 126 THR H H 1 9.134 0.020 . 1 . . . . . 122 THR H . 50396 2 216 . 1 . 1 126 126 THR N N 15 121.387 0.3 . 1 . . . . . 122 THR N . 50396 2 217 . 1 . 1 128 128 LEU H H 1 8.672 0.020 . 1 . . . . . 124 LEU H . 50396 2 218 . 1 . 1 128 128 LEU N N 15 117.276 0.3 . 1 . . . . . 124 LEU N . 50396 2 219 . 1 . 1 129 129 VAL H H 1 7.733 0.020 . 1 . . . . . 125 VAL H . 50396 2 220 . 1 . 1 129 129 VAL N N 15 129.714 0.3 . 1 . . . . . 125 VAL N . 50396 2 221 . 1 . 1 130 130 SER H H 1 8.826 0.020 . 1 . . . . . 126 SER H . 50396 2 222 . 1 . 1 130 130 SER N N 15 117.966 0.3 . 1 . . . . . 126 SER N . 50396 2 223 . 1 . 1 131 131 ALA H H 1 7.152 0.020 . 1 . . . . . 127 ALA H . 50396 2 224 . 1 . 1 131 131 ALA N N 15 120.185 0.3 . 1 . . . . . 127 ALA N . 50396 2 225 . 1 . 1 132 132 GLY H H 1 8.816 0.020 . 1 . . . . . 128 GLY H . 50396 2 226 . 1 . 1 132 132 GLY N N 15 112.117 0.3 . 1 . . . . . 128 GLY N . 50396 2 227 . 1 . 1 134 134 PHE H H 1 7.907 0.020 . 1 . . . . . 130 PHE H . 50396 2 228 . 1 . 1 134 134 PHE N N 15 118.981 0.3 . 1 . . . . . 130 PHE N . 50396 2 229 . 1 . 1 135 135 GLY H H 1 7.844 0.020 . 1 . . . . . 131 GLY H . 50396 2 230 . 1 . 1 135 135 GLY N N 15 102.617 0.3 . 1 . . . . . 131 GLY N . 50396 2 231 . 1 . 1 136 136 VAL H H 1 8.447 0.020 . 1 . . . . . 132 VAL H . 50396 2 232 . 1 . 1 136 136 VAL N N 15 122.844 0.3 . 1 . . . . . 132 VAL N . 50396 2 233 . 1 . 1 137 137 LYS H H 1 8.767 0.020 . 1 . . . . . 133 LYS H . 50396 2 234 . 1 . 1 137 137 LYS N N 15 128.916 0.3 . 1 . . . . . 133 LYS N . 50396 2 235 . 1 . 1 139 139 ALA H H 1 8.682 0.020 . 1 . . . . . 135 ALA H . 50396 2 236 . 1 . 1 139 139 ALA N N 15 115.676 0.3 . 1 . . . . . 135 ALA N . 50396 2 237 . 1 . 1 140 140 VAL H H 1 7.258 0.020 . 1 . . . . . 136 VAL H . 50396 2 238 . 1 . 1 140 140 VAL N N 15 118.14 0.3 . 1 . . . . . 136 VAL N . 50396 2 239 . 1 . 1 141 141 SER H H 1 7.503 0.020 . 1 . . . . . 137 SER H . 50396 2 240 . 1 . 1 141 141 SER N N 15 111.424 0.3 . 1 . . . . . 137 SER N . 50396 2 241 . 1 . 1 142 142 PHE H H 1 8.923 0.020 . 1 . . . . . 138 PHE H . 50396 2 242 . 1 . 1 142 142 PHE N N 15 117.081 0.3 . 1 . . . . . 138 PHE N . 50396 2 243 . 1 . 1 143 143 ASP H H 1 7.714 0.020 . 1 . . . . . 139 ASP H . 50396 2 244 . 1 . 1 143 143 ASP N N 15 118.541 0.3 . 1 . . . . . 139 ASP N . 50396 2 245 . 1 . 1 144 144 TYR H H 1 7.683 0.020 . 1 . . . . . 140 TYR H . 50396 2 246 . 1 . 1 144 144 TYR N N 15 115.252 0.3 . 1 . . . . . 140 TYR N . 50396 2 247 . 1 . 1 145 145 LEU H H 1 7.292 0.020 . 1 . . . . . 141 LEU H . 50396 2 248 . 1 . 1 145 145 LEU N N 15 121.59 0.3 . 1 . . . . . 141 LEU N . 50396 2 249 . 1 . 1 146 146 ILE H H 1 8.154 0.020 . 1 . . . . . 142 ILE H . 50396 2 250 . 1 . 1 146 146 ILE N N 15 117.079 0.3 . 1 . . . . . 142 ILE N . 50396 2 251 . 1 . 1 147 147 ARG H H 1 7.598 0.020 . 1 . . . . . 143 ARG H . 50396 2 252 . 1 . 1 147 147 ARG N N 15 118.36 0.3 . 1 . . . . . 143 ARG N . 50396 2 253 . 1 . 1 148 148 GLU H H 1 7.504 0.020 . 1 . . . . . 144 GLU H . 50396 2 254 . 1 . 1 148 148 GLU N N 15 113.984 0.3 . 1 . . . . . 144 GLU N . 50396 2 255 . 1 . 1 149 149 ALA H H 1 8.367 0.020 . 1 . . . . . 145 ALA H . 50396 2 256 . 1 . 1 149 149 ALA N N 15 122.142 0.3 . 1 . . . . . 145 ALA N . 50396 2 257 . 1 . 1 150 150 LYS H H 1 9.148 0.020 . 1 . . . . . 146 LYS H . 50396 2 258 . 1 . 1 150 150 LYS N N 15 122.821 0.3 . 1 . . . . . 146 LYS N . 50396 2 259 . 1 . 1 151 151 THR H H 1 7.144 0.020 . 1 . . . . . 147 THR H . 50396 2 260 . 1 . 1 151 151 THR N N 15 115.698 0.3 . 1 . . . . . 147 THR N . 50396 2 261 . 1 . 1 152 152 ARG H H 1 7.467 0.020 . 1 . . . . . 148 ARG H . 50396 2 262 . 1 . 1 152 152 ARG N N 15 120.223 0.3 . 1 . . . . . 148 ARG N . 50396 2 263 . 1 . 1 153 153 VAL H H 1 8.749 0.020 . 1 . . . . . 149 VAL H . 50396 2 264 . 1 . 1 153 153 VAL N N 15 126.08 0.3 . 1 . . . . . 149 VAL N . 50396 2 265 . 1 . 1 154 154 LEU H H 1 9.265 0.020 . 1 . . . . . 150 LEU H . 50396 2 266 . 1 . 1 154 154 LEU N N 15 129.249 0.3 . 1 . . . . . 150 LEU N . 50396 2 267 . 1 . 1 155 155 VAL H H 1 9.053 0.020 . 1 . . . . . 151 VAL H . 50396 2 268 . 1 . 1 155 155 VAL N N 15 124.933 0.3 . 1 . . . . . 151 VAL N . 50396 2 269 . 1 . 1 156 156 VAL H H 1 8.959 0.020 . 1 . . . . . 152 VAL H . 50396 2 270 . 1 . 1 156 156 VAL N N 15 127.901 0.3 . 1 . . . . . 152 VAL N . 50396 2 271 . 1 . 1 157 157 VAL H H 1 9.098 0.020 . 1 . . . . . 153 VAL H . 50396 2 272 . 1 . 1 157 157 VAL N N 15 122.75 0.3 . 1 . . . . . 153 VAL N . 50396 2 273 . 1 . 1 158 158 ASN H H 1 8.564 0.020 . 1 . . . . . 154 ASN H . 50396 2 274 . 1 . 1 158 158 ASN N N 15 119.539 0.3 . 1 . . . . . 154 ASN N . 50396 2 275 . 1 . 1 159 159 SER H H 1 7.17 0.020 . 1 . . . . . 155 SER H . 50396 2 276 . 1 . 1 159 159 SER N N 15 112.434 0.3 . 1 . . . . . 155 SER N . 50396 2 277 . 1 . 1 161 161 ASP H H 1 8.369 0.020 . 1 . . . . . 157 ASP H . 50396 2 278 . 1 . 1 161 161 ASP N N 15 118.823 0.3 . 1 . . . . . 157 ASP N . 50396 2 279 . 1 . 1 162 162 VAL H H 1 7.529 0.020 . 1 . . . . . 158 VAL H . 50396 2 280 . 1 . 1 162 162 VAL N N 15 121.572 0.3 . 1 . . . . . 158 VAL N . 50396 2 281 . 1 . 1 163 163 TYR H H 1 8.275 0.020 . 1 . . . . . 159 TYR H . 50396 2 282 . 1 . 1 163 163 TYR N N 15 120.584 0.3 . 1 . . . . . 159 TYR N . 50396 2 283 . 1 . 1 164 164 LYS H H 1 8.717 0.020 . 1 . . . . . 160 LYS H . 50396 2 284 . 1 . 1 164 164 LYS N N 15 118.518 0.3 . 1 . . . . . 160 LYS N . 50396 2 285 . 1 . 1 165 165 SER H H 1 7.605 0.020 . 1 . . . . . 161 SER H . 50396 2 286 . 1 . 1 165 165 SER N N 15 113.431 0.3 . 1 . . . . . 161 SER N . 50396 2 287 . 1 . 1 166 166 LEU H H 1 7.232 0.020 . 1 . . . . . 162 LEU H . 50396 2 288 . 1 . 1 166 166 LEU N N 15 119.192 0.3 . 1 . . . . . 162 LEU N . 50396 2 289 . 1 . 1 167 167 THR H H 1 7.207 0.020 . 1 . . . . . 163 THR H . 50396 2 290 . 1 . 1 167 167 THR N N 15 106.936 0.3 . 1 . . . . . 163 THR N . 50396 2 291 . 1 . 1 168 168 ILE H H 1 7.14 0.020 . 1 . . . . . 164 ILE H . 50396 2 292 . 1 . 1 168 168 ILE N N 15 125.766 0.3 . 1 . . . . . 164 ILE N . 50396 2 stop_ save_