data_52154 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52154 _Entry.Title ; Endo-b-1,4-xylanase (Xylanase A) WT from Bacillus subtilis Lipari-Szabo order parameters and relaxation data ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-28 _Entry.Accession_date 2023-09-28 _Entry.Last_release_date 2023-10-05 _Entry.Original_release_date 2023-10-05 _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 Meagan MacDonald . . . 0009-0000-9737-1008 52154 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 52154 heteronucl_T1_relaxation 1 52154 heteronucl_T1rho_relaxation 1 52154 order_parameters 1 52154 theoretical_heteronucl_T2_relaxation 1 52154 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 175 52154 'T1rho relaxation values' 175 52154 'T2 relaxation values' 175 52154 'heteronuclear NOE values' 175 52154 'order parameters' 169 52154 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 2 . . 2024-04-04 2023-09-28 update BMRB 'update entry citation' 52154 1 . . 2023-10-18 2023-09-28 original author 'original release' 52154 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52152 'H, N, Ca, and Cb peak assignments for wild type Xylanase A' 52154 BMRB 52153 'H, N, Ca, and Cb peak assignments for D11F/R122D double mutant Xylanase A' 52154 BMRB 52155 'order parameters and relaxation data for D11F/R122D double mutant Xylanase A' 52154 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52154 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38438058 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Effects of Xylanase A double mutation on substrate specificity and structural dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full 'Journal of structural biology' _Citation.Journal_volume 216 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-8657 _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 108082 _Citation.Page_last 108082 _Citation.Year 2024 _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 Meagan MacDonald M. E. . . 52154 1 2 Nicholas Wells . . . . 52154 1 3 Bakar Hassan B. A. . . 52154 1 4 Joshua Dudley J. A. . . 52154 1 5 Kylie Walters K. J. . . 52154 1 6 Dmitry Korzhnev D. M. . . 52154 1 7 James Aramini J. M. . . 52154 1 8 Colin Smith C. A. . . 52154 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52154 _Assembly.ID 1 _Assembly.Name 'Xylanase A' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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 'Xylanase A' 1 $entity_1 . . yes native no no . . . 52154 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52154 _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 ; GSHMASTDYWQNWTDGGGIV NAVNGSGGNYSVNWSNTGNF VVGKGWTTGSPFRTINYNAG VWAPNGNGYLTLYGWTRSPL IEYYVVDSWGTYRPTGTYKG TVKSDGGTYDIYTTTRYNAP SIDGDRTTFTQYWSVRQSKR PTGSNATITFSNHVNAWKSH GMNLGSNWAYQVMATEGYQS SGSSNVTVW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'His-tag scar GSHM included in the sequence' _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 189 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Hydrolyzes internal b-1,4-xylosidic linkages in xylans' 52154 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 GLY . 52154 1 2 -2 SER . 52154 1 3 -1 HIS . 52154 1 4 0 MET . 52154 1 5 1 ALA . 52154 1 6 2 SER . 52154 1 7 3 THR . 52154 1 8 4 ASP . 52154 1 9 5 TYR . 52154 1 10 6 TRP . 52154 1 11 7 GLN . 52154 1 12 8 ASN . 52154 1 13 9 TRP . 52154 1 14 10 THR . 52154 1 15 11 ASP . 52154 1 16 12 GLY . 52154 1 17 13 GLY . 52154 1 18 14 GLY . 52154 1 19 15 ILE . 52154 1 20 16 VAL . 52154 1 21 17 ASN . 52154 1 22 18 ALA . 52154 1 23 19 VAL . 52154 1 24 20 ASN . 52154 1 25 21 GLY . 52154 1 26 22 SER . 52154 1 27 23 GLY . 52154 1 28 24 GLY . 52154 1 29 25 ASN . 52154 1 30 26 TYR . 52154 1 31 27 SER . 52154 1 32 28 VAL . 52154 1 33 29 ASN . 52154 1 34 30 TRP . 52154 1 35 31 SER . 52154 1 36 32 ASN . 52154 1 37 33 THR . 52154 1 38 34 GLY . 52154 1 39 35 ASN . 52154 1 40 36 PHE . 52154 1 41 37 VAL . 52154 1 42 38 VAL . 52154 1 43 39 GLY . 52154 1 44 40 LYS . 52154 1 45 41 GLY . 52154 1 46 42 TRP . 52154 1 47 43 THR . 52154 1 48 44 THR . 52154 1 49 45 GLY . 52154 1 50 46 SER . 52154 1 51 47 PRO . 52154 1 52 48 PHE . 52154 1 53 49 ARG . 52154 1 54 50 THR . 52154 1 55 51 ILE . 52154 1 56 52 ASN . 52154 1 57 53 TYR . 52154 1 58 54 ASN . 52154 1 59 55 ALA . 52154 1 60 56 GLY . 52154 1 61 57 VAL . 52154 1 62 58 TRP . 52154 1 63 59 ALA . 52154 1 64 60 PRO . 52154 1 65 61 ASN . 52154 1 66 62 GLY . 52154 1 67 63 ASN . 52154 1 68 64 GLY . 52154 1 69 65 TYR . 52154 1 70 66 LEU . 52154 1 71 67 THR . 52154 1 72 68 LEU . 52154 1 73 69 TYR . 52154 1 74 70 GLY . 52154 1 75 71 TRP . 52154 1 76 72 THR . 52154 1 77 73 ARG . 52154 1 78 74 SER . 52154 1 79 75 PRO . 52154 1 80 76 LEU . 52154 1 81 77 ILE . 52154 1 82 78 GLU . 52154 1 83 79 TYR . 52154 1 84 80 TYR . 52154 1 85 81 VAL . 52154 1 86 82 VAL . 52154 1 87 83 ASP . 52154 1 88 84 SER . 52154 1 89 85 TRP . 52154 1 90 86 GLY . 52154 1 91 87 THR . 52154 1 92 88 TYR . 52154 1 93 89 ARG . 52154 1 94 90 PRO . 52154 1 95 91 THR . 52154 1 96 92 GLY . 52154 1 97 93 THR . 52154 1 98 94 TYR . 52154 1 99 95 LYS . 52154 1 100 96 GLY . 52154 1 101 97 THR . 52154 1 102 98 VAL . 52154 1 103 99 LYS . 52154 1 104 100 SER . 52154 1 105 101 ASP . 52154 1 106 102 GLY . 52154 1 107 103 GLY . 52154 1 108 104 THR . 52154 1 109 105 TYR . 52154 1 110 106 ASP . 52154 1 111 107 ILE . 52154 1 112 108 TYR . 52154 1 113 109 THR . 52154 1 114 110 THR . 52154 1 115 111 THR . 52154 1 116 112 ARG . 52154 1 117 113 TYR . 52154 1 118 114 ASN . 52154 1 119 115 ALA . 52154 1 120 116 PRO . 52154 1 121 117 SER . 52154 1 122 118 ILE . 52154 1 123 119 ASP . 52154 1 124 120 GLY . 52154 1 125 121 ASP . 52154 1 126 122 ARG . 52154 1 127 123 THR . 52154 1 128 124 THR . 52154 1 129 125 PHE . 52154 1 130 126 THR . 52154 1 131 127 GLN . 52154 1 132 128 TYR . 52154 1 133 129 TRP . 52154 1 134 130 SER . 52154 1 135 131 VAL . 52154 1 136 132 ARG . 52154 1 137 133 GLN . 52154 1 138 134 SER . 52154 1 139 135 LYS . 52154 1 140 136 ARG . 52154 1 141 137 PRO . 52154 1 142 138 THR . 52154 1 143 139 GLY . 52154 1 144 140 SER . 52154 1 145 141 ASN . 52154 1 146 142 ALA . 52154 1 147 143 THR . 52154 1 148 144 ILE . 52154 1 149 145 THR . 52154 1 150 146 PHE . 52154 1 151 147 SER . 52154 1 152 148 ASN . 52154 1 153 149 HIS . 52154 1 154 150 VAL . 52154 1 155 151 ASN . 52154 1 156 152 ALA . 52154 1 157 153 TRP . 52154 1 158 154 LYS . 52154 1 159 155 SER . 52154 1 160 156 HIS . 52154 1 161 157 GLY . 52154 1 162 158 MET . 52154 1 163 159 ASN . 52154 1 164 160 LEU . 52154 1 165 161 GLY . 52154 1 166 162 SER . 52154 1 167 163 ASN . 52154 1 168 164 TRP . 52154 1 169 165 ALA . 52154 1 170 166 TYR . 52154 1 171 167 GLN . 52154 1 172 168 VAL . 52154 1 173 169 MET . 52154 1 174 170 ALA . 52154 1 175 171 THR . 52154 1 176 172 GLU . 52154 1 177 173 GLY . 52154 1 178 174 TYR . 52154 1 179 175 GLN . 52154 1 180 176 SER . 52154 1 181 177 SER . 52154 1 182 178 GLY . 52154 1 183 179 SER . 52154 1 184 180 SER . 52154 1 185 181 ASN . 52154 1 186 182 VAL . 52154 1 187 183 THR . 52154 1 188 184 VAL . 52154 1 189 185 TRP . 52154 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 52154 1 . SER 2 2 52154 1 . HIS 3 3 52154 1 . MET 4 4 52154 1 . ALA 5 5 52154 1 . SER 6 6 52154 1 . THR 7 7 52154 1 . ASP 8 8 52154 1 . TYR 9 9 52154 1 . TRP 10 10 52154 1 . GLN 11 11 52154 1 . ASN 12 12 52154 1 . TRP 13 13 52154 1 . THR 14 14 52154 1 . ASP 15 15 52154 1 . GLY 16 16 52154 1 . GLY 17 17 52154 1 . GLY 18 18 52154 1 . ILE 19 19 52154 1 . VAL 20 20 52154 1 . ASN 21 21 52154 1 . ALA 22 22 52154 1 . VAL 23 23 52154 1 . ASN 24 24 52154 1 . GLY 25 25 52154 1 . SER 26 26 52154 1 . GLY 27 27 52154 1 . GLY 28 28 52154 1 . ASN 29 29 52154 1 . TYR 30 30 52154 1 . SER 31 31 52154 1 . VAL 32 32 52154 1 . ASN 33 33 52154 1 . TRP 34 34 52154 1 . SER 35 35 52154 1 . ASN 36 36 52154 1 . THR 37 37 52154 1 . GLY 38 38 52154 1 . ASN 39 39 52154 1 . PHE 40 40 52154 1 . VAL 41 41 52154 1 . VAL 42 42 52154 1 . GLY 43 43 52154 1 . LYS 44 44 52154 1 . GLY 45 45 52154 1 . TRP 46 46 52154 1 . THR 47 47 52154 1 . THR 48 48 52154 1 . GLY 49 49 52154 1 . SER 50 50 52154 1 . PRO 51 51 52154 1 . PHE 52 52 52154 1 . ARG 53 53 52154 1 . THR 54 54 52154 1 . ILE 55 55 52154 1 . ASN 56 56 52154 1 . TYR 57 57 52154 1 . ASN 58 58 52154 1 . ALA 59 59 52154 1 . GLY 60 60 52154 1 . VAL 61 61 52154 1 . TRP 62 62 52154 1 . ALA 63 63 52154 1 . PRO 64 64 52154 1 . ASN 65 65 52154 1 . GLY 66 66 52154 1 . ASN 67 67 52154 1 . GLY 68 68 52154 1 . TYR 69 69 52154 1 . LEU 70 70 52154 1 . THR 71 71 52154 1 . LEU 72 72 52154 1 . TYR 73 73 52154 1 . GLY 74 74 52154 1 . TRP 75 75 52154 1 . THR 76 76 52154 1 . ARG 77 77 52154 1 . SER 78 78 52154 1 . PRO 79 79 52154 1 . LEU 80 80 52154 1 . ILE 81 81 52154 1 . GLU 82 82 52154 1 . TYR 83 83 52154 1 . TYR 84 84 52154 1 . VAL 85 85 52154 1 . VAL 86 86 52154 1 . ASP 87 87 52154 1 . SER 88 88 52154 1 . TRP 89 89 52154 1 . GLY 90 90 52154 1 . THR 91 91 52154 1 . TYR 92 92 52154 1 . ARG 93 93 52154 1 . PRO 94 94 52154 1 . THR 95 95 52154 1 . GLY 96 96 52154 1 . THR 97 97 52154 1 . TYR 98 98 52154 1 . LYS 99 99 52154 1 . GLY 100 100 52154 1 . THR 101 101 52154 1 . VAL 102 102 52154 1 . LYS 103 103 52154 1 . SER 104 104 52154 1 . ASP 105 105 52154 1 . GLY 106 106 52154 1 . GLY 107 107 52154 1 . THR 108 108 52154 1 . TYR 109 109 52154 1 . ASP 110 110 52154 1 . ILE 111 111 52154 1 . TYR 112 112 52154 1 . THR 113 113 52154 1 . THR 114 114 52154 1 . THR 115 115 52154 1 . ARG 116 116 52154 1 . TYR 117 117 52154 1 . ASN 118 118 52154 1 . ALA 119 119 52154 1 . PRO 120 120 52154 1 . SER 121 121 52154 1 . ILE 122 122 52154 1 . ASP 123 123 52154 1 . GLY 124 124 52154 1 . ASP 125 125 52154 1 . ARG 126 126 52154 1 . THR 127 127 52154 1 . THR 128 128 52154 1 . PHE 129 129 52154 1 . THR 130 130 52154 1 . GLN 131 131 52154 1 . TYR 132 132 52154 1 . TRP 133 133 52154 1 . SER 134 134 52154 1 . VAL 135 135 52154 1 . ARG 136 136 52154 1 . GLN 137 137 52154 1 . SER 138 138 52154 1 . LYS 139 139 52154 1 . ARG 140 140 52154 1 . PRO 141 141 52154 1 . THR 142 142 52154 1 . GLY 143 143 52154 1 . SER 144 144 52154 1 . ASN 145 145 52154 1 . ALA 146 146 52154 1 . THR 147 147 52154 1 . ILE 148 148 52154 1 . THR 149 149 52154 1 . PHE 150 150 52154 1 . SER 151 151 52154 1 . ASN 152 152 52154 1 . HIS 153 153 52154 1 . VAL 154 154 52154 1 . ASN 155 155 52154 1 . ALA 156 156 52154 1 . TRP 157 157 52154 1 . LYS 158 158 52154 1 . SER 159 159 52154 1 . HIS 160 160 52154 1 . GLY 161 161 52154 1 . MET 162 162 52154 1 . ASN 163 163 52154 1 . LEU 164 164 52154 1 . GLY 165 165 52154 1 . SER 166 166 52154 1 . ASN 167 167 52154 1 . TRP 168 168 52154 1 . ALA 169 169 52154 1 . TYR 170 170 52154 1 . GLN 171 171 52154 1 . VAL 172 172 52154 1 . MET 173 173 52154 1 . ALA 174 174 52154 1 . THR 175 175 52154 1 . GLU 176 176 52154 1 . GLY 177 177 52154 1 . TYR 178 178 52154 1 . GLN 179 179 52154 1 . SER 180 180 52154 1 . SER 181 181 52154 1 . GLY 182 182 52154 1 . SER 183 183 52154 1 . SER 184 184 52154 1 . ASN 185 185 52154 1 . VAL 186 186 52154 1 . THR 187 187 52154 1 . VAL 188 188 52154 1 . TRP 189 189 52154 1 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 52154 _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 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 52154 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 52154 _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 BL21(DE3) . . plasmid . . pET15b . . . 52154 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52154 _Sample.ID 1 _Sample.Name 'XylA WT' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.64 mM XylA WT' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '25 mM acetate buffer, pH 5.7, 50 mM NaCl, 10% D2O, 0.03% sodium azide' _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 'Xylanase A' '[U-100% 15N]' . . 1 $entity_1 . . 0.64 . . mM . . . . 52154 1 2 'sodium acetate' 'natural abundance' . . . . . . 25 . . mM . . . . 52154 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52154 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 52154 1 5 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 52154 1 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 52154 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'XylA WT' _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' 0.05 . M 52154 1 pH 5.7 . pH 52154 1 pressure 1 . atm 52154 1 temperature 303.30 . K 52154 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52154 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52154 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52154 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52154 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52154 _Software.ID 3 _Software.Type . _Software.Name FitNMR _Software.Version 0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52154 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52154 _Software.ID 4 _Software.Type . _Software.Name FASTModelFree _Software.Version 1.3 _Software.DOI . _Software.Details isotropic loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52154 4 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 52154 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 52154 _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 T1' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52154 1 2 '2D 1H-15N T1rho' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52154 1 3 '2D 1H-15N NOESY' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52154 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52154 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site 'University of Connecticut Health Center, Farmington, CT' _Computing_platform.Site_reference_ID . _Computing_platform.Details ; This study made use of NMRbox: National Center for Biomolecular NMR Data Processing and Analysis, a Biomedical Technology Research Resource (BTRR), which is supported by NIH grant P41GM111135 (NIGMS). NMRbox: A Resource for Biomolecular NMR Computation. Maciejewski, M.W., Schuyler, A.D., Gryk, M.R., Moraru, I.I., Romero, P.R., Ulrich, E.L., Eghbalnia, H.R., Livny, M., Delaglio, F., and Hoch, J.C., Biophys J., 112: 1529-1534, 2017. PMID: 28445744 | DOI: 10.1016/j.bpj.2017.03.011 ; save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 52154 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'WT NOE' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type na _Heteronucl_NOE_list.NOE_ref_val 10000 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 '2D 1H-15N NOESY' . . . 52154 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 52154 1 2 $software_2 . . 52154 1 3 $software_3 . . 52154 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.268045373 0.03 . . . 1 ALA N . 1 ALA H 52154 1 2 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 0.307397022 0.03 . . . 2 SER N . 2 SER H 52154 1 3 . 1 1 7 7 THR N N 15 . 1 1 7 7 THR H H 1 0.574111165 0.03 . . . 3 THR N . 3 THR H 52154 1 4 . 1 1 8 8 ASP N N 15 . 1 1 8 8 ASP H H 1 0.680454211 0.03 . . . 4 ASP N . 4 ASP H 52154 1 5 . 1 1 9 9 TYR N N 15 . 1 1 9 9 TYR H H 1 0.811077801 0.03 . . . 5 TYR N . 5 TYR H 52154 1 6 . 1 1 10 10 TRP N N 15 . 1 1 10 10 TRP H H 1 0.78205013 0.03 . . . 6 TRP N . 6 TRP H 52154 1 7 . 1 1 11 11 GLN N N 15 . 1 1 11 11 GLN H H 1 0.718629103 0.03 . . . 7 GLN N . 7 GLN H 52154 1 8 . 1 1 12 12 ASN N N 15 . 1 1 12 12 ASN H H 1 0.785403477 0.03 . . . 8 ASN N . 8 ASN H 52154 1 9 . 1 1 13 13 TRP N N 15 . 1 1 13 13 TRP H H 1 0.779085914 0.03 . . . 9 TRP N . 9 TRP H 52154 1 10 . 1 1 14 14 THR N N 15 . 1 1 14 14 THR H H 1 0.814478356 0.03 . . . 10 THR N . 10 THR H 52154 1 11 . 1 1 15 15 ASP N N 15 . 1 1 15 15 ASP H H 1 0.821105378 0.03 . . . 11 ASP N . 11 ASP H 52154 1 12 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.760205333 0.03 . . . 12 GLY N . 12 GLY H 52154 1 13 . 1 1 17 17 GLY N N 15 . 1 1 17 17 GLY H H 1 0.813285333 0.03 . . . 13 GLY N . 13 GLY H 52154 1 14 . 1 1 18 18 GLY N N 15 . 1 1 18 18 GLY H H 1 0.795815918 0.03 . . . 14 GLY N . 14 GLY H 52154 1 15 . 1 1 19 19 ILE N N 15 . 1 1 19 19 ILE H H 1 0.783886791 0.03 . . . 15 ILE N . 15 ILE H 52154 1 16 . 1 1 20 20 VAL N N 15 . 1 1 20 20 VAL H H 1 0.801163521 0.03 . . . 16 VAL N . 16 VAL H 52154 1 17 . 1 1 21 21 ASN N N 15 . 1 1 21 21 ASN H H 1 0.772686653 0.03 . . . 17 ASN N . 17 ASN H 52154 1 18 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.815173278 0.03 . . . 18 ALA N . 18 ALA H 52154 1 19 . 1 1 23 23 VAL N N 15 . 1 1 23 23 VAL H H 1 0.790848687 0.03 . . . 19 VAL N . 19 VAL H 52154 1 20 . 1 1 24 24 ASN N N 15 . 1 1 24 24 ASN H H 1 0.798244 0.03 . . . 20 ASN N . 20 ASN H 52154 1 21 . 1 1 25 25 GLY N N 15 . 1 1 25 25 GLY H H 1 0.80864294 0.03 . . . 21 GLY N . 21 GLY H 52154 1 22 . 1 1 26 26 SER N N 15 . 1 1 26 26 SER H H 1 0.762391379 0.03 . . . 22 SER N . 22 SER H 52154 1 23 . 1 1 27 27 GLY N N 15 . 1 1 27 27 GLY H H 1 0.792282779 0.03 . . . 23 GLY N . 23 GLY H 52154 1 24 . 1 1 28 28 GLY N N 15 . 1 1 28 28 GLY H H 1 0.874421917 0.03 . . . 24 GLY N . 24 GLY H 52154 1 25 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.802210446 0.03 . . . 25 ASN N . 25 ASN H 52154 1 26 . 1 1 30 30 TYR N N 15 . 1 1 30 30 TYR H H 1 0.836266722 0.03 . . . 26 TYR N . 26 TYR H 52154 1 27 . 1 1 31 31 SER N N 15 . 1 1 31 31 SER H H 1 0.826132311 0.03 . . . 27 SER N . 27 SER H 52154 1 28 . 1 1 32 32 VAL N N 15 . 1 1 32 32 VAL H H 1 0.818531908 0.03 . . . 28 VAL N . 28 VAL H 52154 1 29 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 1.067819146 0.03 . . . 29 ASN N . 29 ASN H 52154 1 30 . 1 1 34 34 TRP N N 15 . 1 1 34 34 TRP H H 1 0.815000879 0.03 . . . 30 TRP N . 30 TRP H 52154 1 31 . 1 1 35 35 SER N N 15 . 1 1 35 35 SER H H 1 0.842757444 0.03 . . . 31 SER N . 31 SER H 52154 1 32 . 1 1 37 37 THR N N 15 . 1 1 37 37 THR H H 1 0.822475763 0.03 . . . 33 THR N . 33 THR H 52154 1 33 . 1 1 38 38 GLY N N 15 . 1 1 38 38 GLY H H 1 0.74051557 0.03 . . . 34 GLY N . 34 GLY H 52154 1 34 . 1 1 39 39 ASN N N 15 . 1 1 39 39 ASN H H 1 0.806166228 0.03 . . . 35 ASN N . 35 ASN H 52154 1 35 . 1 1 40 40 PHE N N 15 . 1 1 40 40 PHE H H 1 0.720534983 0.03 . . . 36 PHE N . 36 PHE H 52154 1 36 . 1 1 41 41 VAL N N 15 . 1 1 41 41 VAL H H 1 0.826741127 0.03 . . . 37 VAL N . 37 VAL H 52154 1 37 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.803670805 0.03 . . . 38 VAL N . 38 VAL H 52154 1 38 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.805030859 0.03 . . . 39 GLY N . 39 GLY H 52154 1 39 . 1 1 44 44 LYS N N 15 . 1 1 44 44 LYS H H 1 0.802143083 0.03 . . . 40 LYS N . 40 LYS H 52154 1 40 . 1 1 45 45 GLY N N 15 . 1 1 45 45 GLY H H 1 0.836435608 0.03 . . . 41 GLY N . 41 GLY H 52154 1 41 . 1 1 46 46 TRP N N 15 . 1 1 46 46 TRP H H 1 0.83428185 0.03 . . . 42 TRP N . 42 TRP H 52154 1 42 . 1 1 47 47 THR N N 15 . 1 1 47 47 THR H H 1 0.790118656 0.03 . . . 43 THR N . 43 THR H 52154 1 43 . 1 1 48 48 THR N N 15 . 1 1 48 48 THR H H 1 0.829520988 0.03 . . . 44 THR N . 44 THR H 52154 1 44 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.75736945 0.03 . . . 45 GLY N . 45 GLY H 52154 1 45 . 1 1 50 50 SER N N 15 . 1 1 50 50 SER H H 1 0.834485267 0.03 . . . 46 SER N . 46 SER H 52154 1 46 . 1 1 52 52 PHE N N 15 . 1 1 52 52 PHE H H 1 0.784082072 0.03 . . . 48 PHE N . 48 PHE H 52154 1 47 . 1 1 53 53 ARG N N 15 . 1 1 53 53 ARG H H 1 0.816489093 0.03 . . . 49 ARG N . 49 ARG H 52154 1 48 . 1 1 54 54 THR N N 15 . 1 1 54 54 THR H H 1 0.79703347 0.03 . . . 50 THR N . 50 THR H 52154 1 49 . 1 1 55 55 ILE N N 15 . 1 1 55 55 ILE H H 1 0.824904839 0.03 . . . 51 ILE N . 51 ILE H 52154 1 50 . 1 1 56 56 ASN N N 15 . 1 1 56 56 ASN H H 1 0.801730316 0.03 . . . 52 ASN N . 52 ASN H 52154 1 51 . 1 1 57 57 TYR N N 15 . 1 1 57 57 TYR H H 1 0.808033099 0.03 . . . 53 TYR N . 53 TYR H 52154 1 52 . 1 1 58 58 ASN N N 15 . 1 1 58 58 ASN H H 1 0.800752424 0.03 . . . 54 ASN N . 54 ASN H 52154 1 53 . 1 1 59 59 ALA N N 15 . 1 1 59 59 ALA H H 1 0.791247544 0.03 . . . 55 ALA N . 55 ALA H 52154 1 54 . 1 1 60 60 GLY N N 15 . 1 1 60 60 GLY H H 1 0.78339516 0.03 . . . 56 GLY N . 56 GLY H 52154 1 55 . 1 1 61 61 VAL N N 15 . 1 1 61 61 VAL H H 1 0.830613808 0.03 . . . 57 VAL N . 57 VAL H 52154 1 56 . 1 1 62 62 TRP N N 15 . 1 1 62 62 TRP H H 1 0.82927922 0.03 . . . 58 TRP N . 58 TRP H 52154 1 57 . 1 1 63 63 ALA N N 15 . 1 1 63 63 ALA H H 1 0.796992182 0.03 . . . 59 ALA N . 59 ALA H 52154 1 58 . 1 1 65 65 ASN N N 15 . 1 1 65 65 ASN H H 1 0.821317622 0.03 . . . 61 ASN N . 61 ASN H 52154 1 59 . 1 1 66 66 GLY N N 15 . 1 1 66 66 GLY H H 1 0.682427979 0.03 . . . 62 GLY N . 62 GLY H 52154 1 60 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.816253578 0.03 . . . 63 ASN N . 63 ASN H 52154 1 61 . 1 1 68 68 GLY N N 15 . 1 1 68 68 GLY H H 1 1.099835579 0.03 . . . 64 GLY N . 64 GLY H 52154 1 62 . 1 1 69 69 TYR N N 15 . 1 1 69 69 TYR H H 1 0.796842307 0.03 . . . 65 TYR N . 65 TYR H 52154 1 63 . 1 1 70 70 LEU N N 15 . 1 1 70 70 LEU H H 1 0.832862236 0.03 . . . 66 LEU N . 66 LEU H 52154 1 64 . 1 1 71 71 THR N N 15 . 1 1 71 71 THR H H 1 0.837725907 0.03 . . . 67 THR N . 67 THR H 52154 1 65 . 1 1 72 72 LEU N N 15 . 1 1 72 72 LEU H H 1 0.828573744 0.03 . . . 68 LEU N . 68 LEU H 52154 1 66 . 1 1 73 73 TYR N N 15 . 1 1 73 73 TYR H H 1 0.815666653 0.03 . . . 69 TYR N . 69 TYR H 52154 1 67 . 1 1 74 74 GLY N N 15 . 1 1 74 74 GLY H H 1 0.817288636 0.03 . . . 70 GLY N . 70 GLY H 52154 1 68 . 1 1 75 75 TRP N N 15 . 1 1 75 75 TRP H H 1 0.803860612 0.03 . . . 71 TRP N . 71 TRP H 52154 1 69 . 1 1 76 76 THR N N 15 . 1 1 76 76 THR H H 1 0.844724726 0.03 . . . 72 THR N . 72 THR H 52154 1 70 . 1 1 77 77 ARG N N 15 . 1 1 77 77 ARG H H 1 0.79746073 0.03 . . . 73 ARG N . 73 ARG H 52154 1 71 . 1 1 78 78 SER N N 15 . 1 1 78 78 SER H H 1 0.797150583 0.03 . . . 74 SER N . 74 SER H 52154 1 72 . 1 1 80 80 LEU N N 15 . 1 1 80 80 LEU H H 1 0.990952632 0.03 . . . 76 LEU N . 76 LEU H 52154 1 73 . 1 1 81 81 ILE N N 15 . 1 1 81 81 ILE H H 1 0.796599582 0.03 . . . 77 ILE N . 77 ILE H 52154 1 74 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.816180566 0.03 . . . 78 GLU N . 78 GLU H 52154 1 75 . 1 1 83 83 TYR N N 15 . 1 1 83 83 TYR H H 1 0.831955456 0.03 . . . 79 TYR N . 79 TYR H 52154 1 76 . 1 1 84 84 TYR N N 15 . 1 1 84 84 TYR H H 1 0.811881528 0.03 . . . 80 TYR N . 80 TYR H 52154 1 77 . 1 1 85 85 VAL N N 15 . 1 1 85 85 VAL H H 1 0.804539678 0.03 . . . 81 VAL N . 81 VAL H 52154 1 78 . 1 1 86 86 VAL N N 15 . 1 1 86 86 VAL H H 1 0.803067021 0.03 . . . 82 VAL N . 82 VAL H 52154 1 79 . 1 1 87 87 ASP N N 15 . 1 1 87 87 ASP H H 1 0.837662341 0.03 . . . 83 ASP N . 83 ASP H 52154 1 80 . 1 1 88 88 SER N N 15 . 1 1 88 88 SER H H 1 0.828477582 0.03 . . . 84 SER N . 84 SER H 52154 1 81 . 1 1 89 89 TRP N N 15 . 1 1 89 89 TRP H H 1 0.818602781 0.03 . . . 85 TRP N . 85 TRP H 52154 1 82 . 1 1 90 90 GLY N N 15 . 1 1 90 90 GLY H H 1 0.811925309 0.03 . . . 86 GLY N . 86 GLY H 52154 1 83 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.677716349 0.03 . . . 87 THR N . 87 THR H 52154 1 84 . 1 1 92 92 TYR N N 15 . 1 1 92 92 TYR H H 1 0.784392176 0.03 . . . 88 TYR N . 88 TYR H 52154 1 85 . 1 1 93 93 ARG N N 15 . 1 1 93 93 ARG H H 1 0.794018093 0.03 . . . 89 ARG N . 89 ARG H 52154 1 86 . 1 1 95 95 THR N N 15 . 1 1 95 95 THR H H 1 0.735958781 0.03 . . . 91 THR N . 91 THR H 52154 1 87 . 1 1 96 96 GLY N N 15 . 1 1 96 96 GLY H H 1 0.710601257 0.03 . . . 92 GLY N . 92 GLY H 52154 1 88 . 1 1 97 97 THR N N 15 . 1 1 97 97 THR H H 1 0.830545717 0.03 . . . 93 THR N . 93 THR H 52154 1 89 . 1 1 98 98 TYR N N 15 . 1 1 98 98 TYR H H 1 0.802016559 0.03 . . . 94 TYR N . 94 TYR H 52154 1 90 . 1 1 99 99 LYS N N 15 . 1 1 99 99 LYS H H 1 0.831389845 0.03 . . . 95 LYS N . 95 LYS H 52154 1 91 . 1 1 100 100 GLY N N 15 . 1 1 100 100 GLY H H 1 0.823430767 0.03 . . . 96 GLY N . 96 GLY H 52154 1 92 . 1 1 101 101 THR N N 15 . 1 1 101 101 THR H H 1 0.795495223 0.03 . . . 97 THR N . 97 THR H 52154 1 93 . 1 1 102 102 VAL N N 15 . 1 1 102 102 VAL H H 1 0.812582273 0.03 . . . 98 VAL N . 98 VAL H 52154 1 94 . 1 1 103 103 LYS N N 15 . 1 1 103 103 LYS H H 1 0.804371166 0.03 . . . 99 LYS N . 99 LYS H 52154 1 95 . 1 1 104 104 SER N N 15 . 1 1 104 104 SER H H 1 0.813734393 0.03 . . . 100 SER N . 100 SER H 52154 1 96 . 1 1 105 105 ASP N N 15 . 1 1 105 105 ASP H H 1 0.838411836 0.03 . . . 101 ASP N . 101 ASP H 52154 1 97 . 1 1 106 106 GLY N N 15 . 1 1 106 106 GLY H H 1 0.826038905 0.03 . . . 102 GLY N . 102 GLY H 52154 1 98 . 1 1 107 107 GLY N N 15 . 1 1 107 107 GLY H H 1 0.839005267 0.03 . . . 103 GLY N . 103 GLY H 52154 1 99 . 1 1 108 108 THR N N 15 . 1 1 108 108 THR H H 1 0.799609232 0.03 . . . 104 THR N . 104 THR H 52154 1 100 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.793004232 0.03 . . . 105 TYR N . 105 TYR H 52154 1 101 . 1 1 110 110 ASP N N 15 . 1 1 110 110 ASP H H 1 0.775304044 0.03 . . . 106 ASP N . 106 ASP H 52154 1 102 . 1 1 111 111 ILE N N 15 . 1 1 111 111 ILE H H 1 0.813623324 0.03 . . . 107 ILE N . 107 ILE H 52154 1 103 . 1 1 112 112 TYR N N 15 . 1 1 112 112 TYR H H 1 0.834063352 0.03 . . . 108 TYR N . 108 TYR H 52154 1 104 . 1 1 113 113 THR N N 15 . 1 1 113 113 THR H H 1 0.817935698 0.03 . . . 109 THR N . 109 THR H 52154 1 105 . 1 1 114 114 THR N N 15 . 1 1 114 114 THR H H 1 0.826686334 0.03 . . . 110 THR N . 110 THR H 52154 1 106 . 1 1 115 115 THR N N 15 . 1 1 115 115 THR H H 1 0.772912531 0.03 . . . 111 THR N . 111 THR H 52154 1 107 . 1 1 116 116 ARG N N 15 . 1 1 116 116 ARG H H 1 0.758212359 0.03 . . . 112 ARG N . 112 ARG H 52154 1 108 . 1 1 117 117 TYR N N 15 . 1 1 117 117 TYR H H 1 0.767512648 0.03 . . . 113 TYR N . 113 TYR H 52154 1 109 . 1 1 118 118 ASN N N 15 . 1 1 118 118 ASN H H 1 0.716759723 0.03 . . . 114 ASN N . 114 ASN H 52154 1 110 . 1 1 119 119 ALA N N 15 . 1 1 119 119 ALA H H 1 0.759045357 0.03 . . . 115 ALA N . 115 ALA H 52154 1 111 . 1 1 121 121 SER N N 15 . 1 1 121 121 SER H H 1 0.755833011 0.03 . . . 117 SER N . 117 SER H 52154 1 112 . 1 1 122 122 ILE N N 15 . 1 1 122 122 ILE H H 1 0.956332558 0.03 . . . 118 ILE N . 118 ILE H 52154 1 113 . 1 1 123 123 ASP N N 15 . 1 1 123 123 ASP H H 1 0.773599226 0.03 . . . 119 ASP N . 119 ASP H 52154 1 114 . 1 1 124 124 GLY N N 15 . 1 1 124 124 GLY H H 1 0.761202488 0.03 . . . 120 GLY N . 120 GLY H 52154 1 115 . 1 1 125 125 ASP N N 15 . 1 1 125 125 ASP H H 1 0.708418801 0.03 . . . 121 ASP N . 121 ASP H 52154 1 116 . 1 1 126 126 ARG N N 15 . 1 1 126 126 ARG H H 1 0.725647731 0.03 . . . 122 ARG N . 122 ARG H 52154 1 117 . 1 1 127 127 THR N N 15 . 1 1 127 127 THR H H 1 0.738052697 0.03 . . . 123 THR N . 123 THR H 52154 1 118 . 1 1 128 128 THR N N 15 . 1 1 128 128 THR H H 1 0.745716041 0.03 . . . 124 THR N . 124 THR H 52154 1 119 . 1 1 129 129 PHE N N 15 . 1 1 129 129 PHE H H 1 0.776316667 0.03 . . . 125 PHE N . 125 PHE H 52154 1 120 . 1 1 130 130 THR N N 15 . 1 1 130 130 THR H H 1 0.768819284 0.03 . . . 126 THR N . 126 THR H 52154 1 121 . 1 1 131 131 GLN N N 15 . 1 1 131 131 GLN H H 1 0.808502754 0.03 . . . 127 GLN N . 127 GLN H 52154 1 122 . 1 1 132 132 TYR N N 15 . 1 1 132 132 TYR H H 1 0.831427973 0.03 . . . 128 TYR N . 128 TYR H 52154 1 123 . 1 1 133 133 TRP N N 15 . 1 1 133 133 TRP H H 1 0.814601659 0.03 . . . 129 TRP N . 129 TRP H 52154 1 124 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.819028644 0.03 . . . 130 SER N . 130 SER H 52154 1 125 . 1 1 135 135 VAL N N 15 . 1 1 135 135 VAL H H 1 0.82597367 0.03 . . . 131 VAL N . 131 VAL H 52154 1 126 . 1 1 136 136 ARG N N 15 . 1 1 136 136 ARG H H 1 0.831721231 0.03 . . . 132 ARG N . 132 ARG H 52154 1 127 . 1 1 137 137 GLN N N 15 . 1 1 137 137 GLN H H 1 0.79916608 0.03 . . . 133 GLN N . 133 GLN H 52154 1 128 . 1 1 138 138 SER N N 15 . 1 1 138 138 SER H H 1 0.820720544 0.03 . . . 134 SER N . 134 SER H 52154 1 129 . 1 1 139 139 LYS N N 15 . 1 1 139 139 LYS H H 1 0.819900564 0.03 . . . 135 LYS N . 135 LYS H 52154 1 130 . 1 1 140 140 ARG N N 15 . 1 1 140 140 ARG H H 1 0.8095517 0.03 . . . 136 ARG N . 136 ARG H 52154 1 131 . 1 1 142 142 THR N N 15 . 1 1 142 142 THR H H 1 0.819702921 0.03 . . . 138 THR N . 138 THR H 52154 1 132 . 1 1 143 143 GLY N N 15 . 1 1 143 143 GLY H H 1 0.786328607 0.03 . . . 139 GLY N . 139 GLY H 52154 1 133 . 1 1 144 144 SER N N 15 . 1 1 144 144 SER H H 1 0.746712192 0.03 . . . 140 SER N . 140 SER H 52154 1 134 . 1 1 145 145 ASN N N 15 . 1 1 145 145 ASN H H 1 0.797157373 0.03 . . . 141 ASN N . 141 ASN H 52154 1 135 . 1 1 146 146 ALA N N 15 . 1 1 146 146 ALA H H 1 0.816540692 0.03 . . . 142 ALA N . 142 ALA H 52154 1 136 . 1 1 147 147 THR N N 15 . 1 1 147 147 THR H H 1 0.798872015 0.03 . . . 143 THR N . 143 THR H 52154 1 137 . 1 1 148 148 ILE N N 15 . 1 1 148 148 ILE H H 1 0.817138909 0.03 . . . 144 ILE N . 144 ILE H 52154 1 138 . 1 1 149 149 THR N N 15 . 1 1 149 149 THR H H 1 0.82056979 0.03 . . . 145 THR N . 145 THR H 52154 1 139 . 1 1 150 150 PHE N N 15 . 1 1 150 150 PHE H H 1 0.830765968 0.03 . . . 146 PHE N . 146 PHE H 52154 1 140 . 1 1 151 151 SER N N 15 . 1 1 151 151 SER H H 1 0.857720916 0.03 . . . 147 SER N . 147 SER H 52154 1 141 . 1 1 152 152 ASN N N 15 . 1 1 152 152 ASN H H 1 0.849901004 0.03 . . . 148 ASN N . 148 ASN H 52154 1 142 . 1 1 153 153 HIS N N 15 . 1 1 153 153 HIS H H 1 0.825001616 0.03 . . . 149 HIS N . 149 HIS H 52154 1 143 . 1 1 154 154 VAL N N 15 . 1 1 154 154 VAL H H 1 0.836206787 0.03 . . . 150 VAL N . 150 VAL H 52154 1 144 . 1 1 155 155 ASN N N 15 . 1 1 155 155 ASN H H 1 0.845723589 0.03 . . . 151 ASN N . 151 ASN H 52154 1 145 . 1 1 156 156 ALA N N 15 . 1 1 156 156 ALA H H 1 0.814233745 0.03 . . . 152 ALA N . 152 ALA H 52154 1 146 . 1 1 157 157 TRP N N 15 . 1 1 157 157 TRP H H 1 0.811755431 0.03 . . . 153 TRP N . 153 TRP H 52154 1 147 . 1 1 158 158 LYS N N 15 . 1 1 158 158 LYS H H 1 0.539285645 0.03 . . . 154 LYS N . 154 LYS H 52154 1 148 . 1 1 159 159 SER N N 15 . 1 1 159 159 SER H H 1 0.83255258 0.03 . . . 155 SER N . 155 SER H 52154 1 149 . 1 1 160 160 HIS N N 15 . 1 1 160 160 HIS H H 1 0.798906298 0.03 . . . 156 HIS N . 156 HIS H 52154 1 150 . 1 1 161 161 GLY N N 15 . 1 1 161 161 GLY H H 1 0.800938195 0.03 . . . 157 GLY N . 157 GLY H 52154 1 151 . 1 1 162 162 MET N N 15 . 1 1 162 162 MET H H 1 0.802132888 0.03 . . . 158 MET N . 158 MET H 52154 1 152 . 1 1 163 163 ASN N N 15 . 1 1 163 163 ASN H H 1 0.765228987 0.03 . . . 159 ASN N . 159 ASN H 52154 1 153 . 1 1 164 164 LEU N N 15 . 1 1 164 164 LEU H H 1 0.774004819 0.03 . . . 160 LEU N . 160 LEU H 52154 1 154 . 1 1 165 165 GLY N N 15 . 1 1 165 165 GLY H H 1 0.792653539 0.03 . . . 161 GLY N . 161 GLY H 52154 1 155 . 1 1 166 166 SER N N 15 . 1 1 166 166 SER H H 1 0.787585023 0.03 . . . 162 SER N . 162 SER H 52154 1 156 . 1 1 167 167 ASN N N 15 . 1 1 167 167 ASN H H 1 0.847154341 0.03 . . . 163 ASN N . 163 ASN H 52154 1 157 . 1 1 168 168 TRP N N 15 . 1 1 168 168 TRP H H 1 0.773222945 0.03 . . . 164 TRP N . 164 TRP H 52154 1 158 . 1 1 169 169 ALA N N 15 . 1 1 169 169 ALA H H 1 0.800183444 0.03 . . . 165 ALA N . 165 ALA H 52154 1 159 . 1 1 170 170 TYR N N 15 . 1 1 170 170 TYR H H 1 0.805952997 0.03 . . . 166 TYR N . 166 TYR H 52154 1 160 . 1 1 172 172 VAL N N 15 . 1 1 172 172 VAL H H 1 0.816703994 0.03 . . . 168 VAL N . 168 VAL H 52154 1 161 . 1 1 174 174 ALA N N 15 . 1 1 174 174 ALA H H 1 0.836095818 0.03 . . . 170 ALA N . 170 ALA H 52154 1 162 . 1 1 175 175 THR N N 15 . 1 1 175 175 THR H H 1 0.812952592 0.03 . . . 171 THR N . 171 THR H 52154 1 163 . 1 1 176 176 GLU N N 15 . 1 1 176 176 GLU H H 1 0.802490964 0.03 . . . 172 GLU N . 172 GLU H 52154 1 164 . 1 1 177 177 GLY N N 15 . 1 1 177 177 GLY H H 1 0.833497787 0.03 . . . 173 GLY N . 173 GLY H 52154 1 165 . 1 1 178 178 TYR N N 15 . 1 1 178 178 TYR H H 1 0.810038439 0.03 . . . 174 TYR N . 174 TYR H 52154 1 166 . 1 1 179 179 GLN N N 15 . 1 1 179 179 GLN H H 1 0.834440685 0.03 . . . 175 GLN N . 175 GLN H 52154 1 167 . 1 1 180 180 SER N N 15 . 1 1 180 180 SER H H 1 0.810221223 0.03 . . . 176 SER N . 176 SER H 52154 1 168 . 1 1 181 181 SER N N 15 . 1 1 181 181 SER H H 1 0.827635201 0.03 . . . 177 SER N . 177 SER H 52154 1 169 . 1 1 182 182 GLY N N 15 . 1 1 182 182 GLY H H 1 0.809889961 0.03 . . . 178 GLY N . 178 GLY H 52154 1 170 . 1 1 183 183 SER N N 15 . 1 1 183 183 SER H H 1 0.812769964 0.03 . . . 179 SER N . 179 SER H 52154 1 171 . 1 1 184 184 SER N N 15 . 1 1 184 184 SER H H 1 0.818115648 0.03 . . . 180 SER N . 180 SER H 52154 1 172 . 1 1 185 185 ASN N N 15 . 1 1 185 185 ASN H H 1 0.806404513 0.03 . . . 181 ASN N . 181 ASN H 52154 1 173 . 1 1 186 186 VAL N N 15 . 1 1 186 186 VAL H H 1 0.795125886 0.03 . . . 182 VAL N . 182 VAL H 52154 1 174 . 1 1 188 188 VAL N N 15 . 1 1 188 188 VAL H H 1 0.813719906 0.03 . . . 184 VAL N . 184 VAL H 52154 1 175 . 1 1 189 189 TRP N N 15 . 1 1 189 189 TRP H H 1 0.793597624 0.03 . . . 185 TRP N . 185 TRP H 52154 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 52154 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name WT_R1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N T1' . . . 52154 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 52154 1 2 $software_2 . . 52154 1 3 $software_3 . . 52154 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 5 5 ALA N N 15 1.282011371 0.03344 . . 1 ALA N 52154 1 2 . 1 1 6 6 SER N N 15 1.295392509 0.04223 . . 2 SER N 52154 1 3 . 1 1 7 7 THR N N 15 1.072518918 0.02145 . . 3 THR N 52154 1 4 . 1 1 8 8 ASP N N 15 0.901910901 0.02041 . . 4 ASP N 52154 1 5 . 1 1 9 9 TYR N N 15 0.930534304 0.01861 . . 5 TYR N 52154 1 6 . 1 1 10 10 TRP N N 15 0.926996263 0.01854 . . 6 TRP N 52154 1 7 . 1 1 11 11 GLN N N 15 0.953909035 0.01908 . . 7 GLN N 52154 1 8 . 1 1 12 12 ASN N N 15 0.921005968 0.01842 . . 8 ASN N 52154 1 9 . 1 1 13 13 TRP N N 15 0.935490122 0.01871 . . 9 TRP N 52154 1 10 . 1 1 14 14 THR N N 15 0.949780969 0.01900 . . 10 THR N 52154 1 11 . 1 1 15 15 ASP N N 15 0.961291462 0.01923 . . 11 ASP N 52154 1 12 . 1 1 16 16 GLY N N 15 0.973904465 0.01948 . . 12 GLY N 52154 1 13 . 1 1 17 17 GLY N N 15 1.077483907 0.02155 . . 13 GLY N 52154 1 14 . 1 1 18 18 GLY N N 15 0.99436486 0.01989 . . 14 GLY N 52154 1 15 . 1 1 19 19 ILE N N 15 0.949726748 0.01899 . . 15 ILE N 52154 1 16 . 1 1 20 20 VAL N N 15 0.878517676 0.01757 . . 16 VAL N 52154 1 17 . 1 1 21 21 ASN N N 15 0.941040722 0.01882 . . 17 ASN N 52154 1 18 . 1 1 22 22 ALA N N 15 0.904433618 0.01809 . . 18 ALA N 52154 1 19 . 1 1 23 23 VAL N N 15 0.875254343 0.01751 . . 19 VAL N 52154 1 20 . 1 1 24 24 ASN N N 15 0.926002498 0.01852 . . 20 ASN N 52154 1 21 . 1 1 25 25 GLY N N 15 0.849947072 0.01700 . . 21 GLY N 52154 1 22 . 1 1 26 26 SER N N 15 0.947968103 0.01896 . . 22 SER N 52154 1 23 . 1 1 27 27 GLY N N 15 1.063898229 0.05903 . . 23 GLY N 52154 1 24 . 1 1 28 28 GLY N N 15 1.085605956 0.07220 . . 24 GLY N 52154 1 25 . 1 1 29 29 ASN N N 15 1.051050778 0.02626 . . 25 ASN N 52154 1 26 . 1 1 30 30 TYR N N 15 1.00757367 0.02015 . . 26 TYR N 52154 1 27 . 1 1 31 31 SER N N 15 1.010304827 0.02021 . . 27 SER N 52154 1 28 . 1 1 32 32 VAL N N 15 0.971705145 0.01943 . . 28 VAL N 52154 1 29 . 1 1 33 33 ASN N N 15 0.841040766 0.05344 . . 29 ASN N 52154 1 30 . 1 1 34 34 TRP N N 15 1.003536374 0.02007 . . 30 TRP N 52154 1 31 . 1 1 35 35 SER N N 15 0.972191169 0.01944 . . 31 SER N 52154 1 32 . 1 1 37 37 THR N N 15 0.949003739 0.01898 . . 33 THR N 52154 1 33 . 1 1 38 38 GLY N N 15 0.813777787 0.02450 . . 34 GLY N 52154 1 34 . 1 1 39 39 ASN N N 15 0.948886753 0.01898 . . 35 ASN N 52154 1 35 . 1 1 40 40 PHE N N 15 1.006847012 0.06422 . . 36 PHE N 52154 1 36 . 1 1 41 41 VAL N N 15 0.974246136 0.01948 . . 37 VAL N 52154 1 37 . 1 1 42 42 VAL N N 15 0.980029665 0.01960 . . 38 VAL N 52154 1 38 . 1 1 43 43 GLY N N 15 0.974913938 0.01950 . . 39 GLY N 52154 1 39 . 1 1 44 44 LYS N N 15 0.895375104 0.01791 . . 40 LYS N 52154 1 40 . 1 1 45 45 GLY N N 15 0.947951681 0.01896 . . 41 GLY N 52154 1 41 . 1 1 46 46 TRP N N 15 0.985639564 0.01971 . . 42 TRP N 52154 1 42 . 1 1 47 47 THR N N 15 0.910611804 0.01821 . . 43 THR N 52154 1 43 . 1 1 48 48 THR N N 15 0.926019682 0.01852 . . 44 THR N 52154 1 44 . 1 1 49 49 GLY N N 15 0.859335257 0.01719 . . 45 GLY N 52154 1 45 . 1 1 50 50 SER N N 15 0.938879361 0.01878 . . 46 SER N 52154 1 46 . 1 1 52 52 PHE N N 15 0.970949682 0.01942 . . 48 PHE N 52154 1 47 . 1 1 53 53 ARG N N 15 0.922590343 0.01845 . . 49 ARG N 52154 1 48 . 1 1 54 54 THR N N 15 0.928302684 0.01857 . . 50 THR N 52154 1 49 . 1 1 55 55 ILE N N 15 0.929774533 0.01860 . . 51 ILE N 52154 1 50 . 1 1 56 56 ASN N N 15 0.983275118 0.01967 . . 52 ASN N 52154 1 51 . 1 1 57 57 TYR N N 15 1.039103908 0.03191 . . 53 TYR N 52154 1 52 . 1 1 58 58 ASN N N 15 0.93213939 0.02044 . . 54 ASN N 52154 1 53 . 1 1 59 59 ALA N N 15 0.939713277 0.01879 . . 55 ALA N 52154 1 54 . 1 1 60 60 GLY N N 15 0.917133042 0.01834 . . 56 GLY N 52154 1 55 . 1 1 61 61 VAL N N 15 0.965990151 0.01932 . . 57 VAL N 52154 1 56 . 1 1 62 62 TRP N N 15 0.980419008 0.01961 . . 58 TRP N 52154 1 57 . 1 1 63 63 ALA N N 15 0.926172172 0.01852 . . 59 ALA N 52154 1 58 . 1 1 65 65 ASN N N 15 0.923873415 0.01848 . . 61 ASN N 52154 1 59 . 1 1 66 66 GLY N N 15 0.875025877 0.01750 . . 62 GLY N 52154 1 60 . 1 1 67 67 ASN N N 15 0.983195462 0.02321 . . 63 ASN N 52154 1 61 . 1 1 68 68 GLY N N 15 0.844379814 0.04328 . . 64 GLY N 52154 1 62 . 1 1 69 69 TYR N N 15 0.925849994 0.01852 . . 65 TYR N 52154 1 63 . 1 1 70 70 LEU N N 15 0.952761618 0.01906 . . 66 LEU N 52154 1 64 . 1 1 71 71 THR N N 15 1.235649719 0.06284 . . 67 THR N 52154 1 65 . 1 1 72 72 LEU N N 15 1.07142954 0.02143 . . 68 LEU N 52154 1 66 . 1 1 73 73 TYR N N 15 1.023175186 0.02046 . . 69 TYR N 52154 1 67 . 1 1 74 74 GLY N N 15 1.003813808 0.02008 . . 70 GLY N 52154 1 68 . 1 1 75 75 TRP N N 15 0.914212207 0.01828 . . 71 TRP N 52154 1 69 . 1 1 76 76 THR N N 15 0.934934399 0.01870 . . 72 THR N 52154 1 70 . 1 1 77 77 ARG N N 15 0.897727062 0.01795 . . 73 ARG N 52154 1 71 . 1 1 78 78 SER N N 15 0.885305163 0.01771 . . 74 SER N 52154 1 72 . 1 1 80 80 LEU N N 15 0.879861121 0.08392 . . 76 LEU N 52154 1 73 . 1 1 81 81 ILE N N 15 0.962853931 0.01926 . . 77 ILE N 52154 1 74 . 1 1 82 82 GLU N N 15 0.974313144 0.01949 . . 78 GLU N 52154 1 75 . 1 1 83 83 TYR N N 15 1.032141355 0.02064 . . 79 TYR N 52154 1 76 . 1 1 84 84 TYR N N 15 0.898847571 0.01798 . . 80 TYR N 52154 1 77 . 1 1 85 85 VAL N N 15 0.872107439 0.04737 . . 81 VAL N 52154 1 78 . 1 1 86 86 VAL N N 15 0.916180673 0.01866 . . 82 VAL N 52154 1 79 . 1 1 87 87 ASP N N 15 0.979793564 0.01960 . . 83 ASP N 52154 1 80 . 1 1 88 88 SER N N 15 0.964819479 0.01930 . . 84 SER N 52154 1 81 . 1 1 89 89 TRP N N 15 0.955262198 0.01911 . . 85 TRP N 52154 1 82 . 1 1 90 90 GLY N N 15 0.897479262 0.01795 . . 86 GLY N 52154 1 83 . 1 1 91 91 THR N N 15 1.090678888 0.05923 . . 87 THR N 52154 1 84 . 1 1 92 92 TYR N N 15 0.981300533 0.01963 . . 88 TYR N 52154 1 85 . 1 1 93 93 ARG N N 15 0.996351941 0.01993 . . 89 ARG N 52154 1 86 . 1 1 95 95 THR N N 15 0.850669183 0.01701 . . 91 THR N 52154 1 87 . 1 1 96 96 GLY N N 15 0.77257868 0.01545 . . 92 GLY N 52154 1 88 . 1 1 97 97 THR N N 15 0.953317559 0.01907 . . 93 THR N 52154 1 89 . 1 1 98 98 TYR N N 15 0.965514702 0.01931 . . 94 TYR N 52154 1 90 . 1 1 99 99 LYS N N 15 0.92609945 0.01852 . . 95 LYS N 52154 1 91 . 1 1 100 100 GLY N N 15 0.912246656 0.01824 . . 96 GLY N 52154 1 92 . 1 1 101 101 THR N N 15 0.913775119 0.01828 . . 97 THR N 52154 1 93 . 1 1 102 102 VAL N N 15 0.977135254 0.01954 . . 98 VAL N 52154 1 94 . 1 1 103 103 LYS N N 15 0.930103225 0.01860 . . 99 LYS N 52154 1 95 . 1 1 104 104 SER N N 15 0.898675346 0.01797 . . 100 SER N 52154 1 96 . 1 1 105 105 ASP N N 15 1.041291146 0.05629 . . 101 ASP N 52154 1 97 . 1 1 106 106 GLY N N 15 1.030921645 0.04501 . . 102 GLY N 52154 1 98 . 1 1 107 107 GLY N N 15 0.973154307 0.01946 . . 103 GLY N 52154 1 99 . 1 1 108 108 THR N N 15 0.902073454 0.01804 . . 104 THR N 52154 1 100 . 1 1 109 109 TYR N N 15 0.953855518 0.01908 . . 105 TYR N 52154 1 101 . 1 1 110 110 ASP N N 15 0.93499311 0.01870 . . 106 ASP N 52154 1 102 . 1 1 111 111 ILE N N 15 0.925438693 0.01851 . . 107 ILE N 52154 1 103 . 1 1 112 112 TYR N N 15 0.953270929 0.01907 . . 108 TYR N 52154 1 104 . 1 1 113 113 THR N N 15 0.938643891 0.01877 . . 109 THR N 52154 1 105 . 1 1 114 114 THR N N 15 0.961702788 0.01923 . . 110 THR N 52154 1 106 . 1 1 115 115 THR N N 15 0.973728232 0.01947 . . 111 THR N 52154 1 107 . 1 1 116 116 ARG N N 15 0.910602478 0.01821 . . 112 ARG N 52154 1 108 . 1 1 117 117 TYR N N 15 0.911998677 0.02831 . . 113 TYR N 52154 1 109 . 1 1 118 118 ASN N N 15 0.903178356 0.01806 . . 114 ASN N 52154 1 110 . 1 1 119 119 ALA N N 15 0.964792577 0.01930 . . 115 ALA N 52154 1 111 . 1 1 121 121 SER N N 15 0.825636458 0.05212 . . 117 SER N 52154 1 112 . 1 1 122 122 ILE N N 15 0.933025947 0.02509 . . 118 ILE N 52154 1 113 . 1 1 123 123 ASP N N 15 1.003411913 0.02007 . . 119 ASP N 52154 1 114 . 1 1 124 124 GLY N N 15 0.929363525 0.01859 . . 120 GLY N 52154 1 115 . 1 1 125 125 ASP N N 15 0.98087285 0.01962 . . 121 ASP N 52154 1 116 . 1 1 126 126 ARG N N 15 0.955650444 0.01911 . . 122 ARG N 52154 1 117 . 1 1 127 127 THR N N 15 0.929124396 0.01858 . . 123 THR N 52154 1 118 . 1 1 128 128 THR N N 15 0.914297407 0.01829 . . 124 THR N 52154 1 119 . 1 1 129 129 PHE N N 15 0.997594205 0.01995 . . 125 PHE N 52154 1 120 . 1 1 130 130 THR N N 15 0.891016045 0.01782 . . 126 THR N 52154 1 121 . 1 1 131 131 GLN N N 15 0.910868136 0.01822 . . 127 GLN N 52154 1 122 . 1 1 132 132 TYR N N 15 0.899576261 0.01799 . . 128 TYR N 52154 1 123 . 1 1 133 133 TRP N N 15 0.885857748 0.01772 . . 129 TRP N 52154 1 124 . 1 1 134 134 SER N N 15 0.868150318 0.01736 . . 130 SER N 52154 1 125 . 1 1 135 135 VAL N N 15 0.883617189 0.01767 . . 131 VAL N 52154 1 126 . 1 1 136 136 ARG N N 15 1.021576813 0.02043 . . 132 ARG N 52154 1 127 . 1 1 137 137 GLN N N 15 0.966257156 0.01933 . . 133 GLN N 52154 1 128 . 1 1 138 138 SER N N 15 0.948211513 0.01896 . . 134 SER N 52154 1 129 . 1 1 139 139 LYS N N 15 0.979512122 0.01959 . . 135 LYS N 52154 1 130 . 1 1 140 140 ARG N N 15 0.995051488 0.01990 . . 136 ARG N 52154 1 131 . 1 1 142 142 THR N N 15 0.938592535 0.01877 . . 138 THR N 52154 1 132 . 1 1 143 143 GLY N N 15 0.926900539 0.01854 . . 139 GLY N 52154 1 133 . 1 1 144 144 SER N N 15 0.88561488 0.01771 . . 140 SER N 52154 1 134 . 1 1 145 145 ASN N N 15 0.963921531 0.03591 . . 141 ASN N 52154 1 135 . 1 1 146 146 ALA N N 15 0.933830761 0.01868 . . 142 ALA N 52154 1 136 . 1 1 147 147 THR N N 15 0.853861829 0.01708 . . 143 THR N 52154 1 137 . 1 1 148 148 ILE N N 15 0.93045331 0.01861 . . 144 ILE N 52154 1 138 . 1 1 149 149 THR N N 15 0.88151492 0.02432 . . 145 THR N 52154 1 139 . 1 1 150 150 PHE N N 15 0.92003566 0.01840 . . 146 PHE N 52154 1 140 . 1 1 151 151 SER N N 15 0.982306153 0.01965 . . 147 SER N 52154 1 141 . 1 1 152 152 ASN N N 15 0.991133546 0.01982 . . 148 ASN N 52154 1 142 . 1 1 153 153 HIS N N 15 0.949620383 0.01899 . . 149 HIS N 52154 1 143 . 1 1 154 154 VAL N N 15 0.93933193 0.01879 . . 150 VAL N 52154 1 144 . 1 1 155 155 ASN N N 15 0.9525271 0.01905 . . 151 ASN N 52154 1 145 . 1 1 156 156 ALA N N 15 0.973906181 0.01948 . . 152 ALA N 52154 1 146 . 1 1 157 157 TRP N N 15 0.947015395 0.01894 . . 153 TRP N 52154 1 147 . 1 1 158 158 LYS N N 15 0.980081372 0.01960 . . 154 LYS N 52154 1 148 . 1 1 159 159 SER N N 15 0.94066762 0.01881 . . 155 SER N 52154 1 149 . 1 1 160 160 HIS N N 15 0.920323387 0.01841 . . 156 HIS N 52154 1 150 . 1 1 161 161 GLY N N 15 0.960573591 0.01921 . . 157 GLY N 52154 1 151 . 1 1 162 162 MET N N 15 0.93897822 0.01878 . . 158 MET N 52154 1 152 . 1 1 163 163 ASN N N 15 0.9643089 0.01939 . . 159 ASN N 52154 1 153 . 1 1 164 164 LEU N N 15 1.013414785 0.02027 . . 160 LEU N 52154 1 154 . 1 1 165 165 GLY N N 15 0.969232062 0.01938 . . 161 GLY N 52154 1 155 . 1 1 166 166 SER N N 15 0.936177077 0.01872 . . 162 SER N 52154 1 156 . 1 1 167 167 ASN N N 15 0.955968271 0.01912 . . 163 ASN N 52154 1 157 . 1 1 168 168 TRP N N 15 0.922714764 0.01845 . . 164 TRP N 52154 1 158 . 1 1 169 169 ALA N N 15 0.905471559 0.01811 . . 165 ALA N 52154 1 159 . 1 1 170 170 TYR N N 15 0.897361627 0.01795 . . 166 TYR N 52154 1 160 . 1 1 172 172 VAL N N 15 0.968039828 0.01936 . . 168 VAL N 52154 1 161 . 1 1 174 174 ALA N N 15 0.95387396 0.01908 . . 170 ALA N 52154 1 162 . 1 1 175 175 THR N N 15 0.907133922 0.01814 . . 171 THR N 52154 1 163 . 1 1 176 176 GLU N N 15 0.99950366 0.01999 . . 172 GLU N 52154 1 164 . 1 1 177 177 GLY N N 15 0.974681977 0.01949 . . 173 GLY N 52154 1 165 . 1 1 178 178 TYR N N 15 0.945196207 0.01890 . . 174 TYR N 52154 1 166 . 1 1 179 179 GLN N N 15 1.033821434 0.02165 . . 175 GLN N 52154 1 167 . 1 1 180 180 SER N N 15 1.041655575 0.02083 . . 176 SER N 52154 1 168 . 1 1 181 181 SER N N 15 0.935329274 0.01871 . . 177 SER N 52154 1 169 . 1 1 182 182 GLY N N 15 0.967313722 0.01935 . . 178 GLY N 52154 1 170 . 1 1 183 183 SER N N 15 0.955118425 0.01910 . . 179 SER N 52154 1 171 . 1 1 184 184 SER N N 15 0.985489717 0.01971 . . 180 SER N 52154 1 172 . 1 1 185 185 ASN N N 15 0.927784598 0.01856 . . 181 ASN N 52154 1 173 . 1 1 186 186 VAL N N 15 0.933136493 0.01866 . . 182 VAL N 52154 1 174 . 1 1 188 188 VAL N N 15 1.01495114 0.02231 . . 184 VAL N 52154 1 175 . 1 1 189 189 TRP N N 15 0.974990523 0.01950 . . 185 TRP N 52154 1 stop_ save_ ########################################### # Heteronuclear T1rho relaxation values # ########################################### save_heteronucl_T1rho_relaxation_1 _Heteronucl_T1rho_list.Sf_category heteronucl_T1rho_relaxation _Heteronucl_T1rho_list.Sf_framecode heteronucl_T1rho_relaxation_1 _Heteronucl_T1rho_list.Entry_ID 52154 _Heteronucl_T1rho_list.ID 1 _Heteronucl_T1rho_list.Name 'XylA WT T1rho' _Heteronucl_T1rho_list.Sample_condition_list_ID 1 _Heteronucl_T1rho_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1rho_list.Spectrometer_frequency_1H 800 _Heteronucl_T1rho_list.Temp_calibration_method NA _Heteronucl_T1rho_list.Temp_control_method NA _Heteronucl_T1rho_list.T1rho_coherence_type S(+,-) _Heteronucl_T1rho_list.T1rho_val_units s-1 _Heteronucl_T1rho_list.Rex_units s-1 _Heteronucl_T1rho_list.Details . _Heteronucl_T1rho_list.Text_data_format . _Heteronucl_T1rho_list.Text_data . loop_ _Heteronucl_T1rho_experiment.Experiment_ID _Heteronucl_T1rho_experiment.Experiment_name _Heteronucl_T1rho_experiment.Sample_ID _Heteronucl_T1rho_experiment.Sample_label _Heteronucl_T1rho_experiment.Sample_state _Heteronucl_T1rho_experiment.Entry_ID _Heteronucl_T1rho_experiment.Heteronucl_T1rho_list_ID 2 '2D 1H-15N T1rho' . . . 52154 1 stop_ loop_ _Heteronucl_T1rho_software.Software_ID _Heteronucl_T1rho_software.Software_label _Heteronucl_T1rho_software.Method_ID _Heteronucl_T1rho_software.Method_label _Heteronucl_T1rho_software.Entry_ID _Heteronucl_T1rho_software.Heteronucl_T1rho_list_ID 1 $software_1 . . 52154 1 2 $software_2 . . 52154 1 3 $software_3 . . 52154 1 stop_ loop_ _T1rho.ID _T1rho.Assembly_atom_ID _T1rho.Entity_assembly_ID _T1rho.Entity_ID _T1rho.Comp_index_ID _T1rho.Seq_ID _T1rho.Comp_ID _T1rho.Atom_ID _T1rho.Atom_type _T1rho.Atom_isotope_number _T1rho.T1rho_val _T1rho.T1rho_val_err _T1rho.Rex_val _T1rho.Rex_val_err _T1rho.Resonance_ID _T1rho.Auth_entity_assembly_ID _T1rho.Auth_seq_ID _T1rho.Auth_comp_ID _T1rho.Auth_atom_ID _T1rho.Entry_ID _T1rho.Heteronucl_T1rho_list_ID 1 . 1 1 5 5 ALA N N 15 3.546636286 0.07093 . . . . 1 ALA N 52154 1 2 . 1 1 6 6 SER N N 15 6.075694709 0.12151 . . . . 2 SER N 52154 1 3 . 1 1 7 7 THR N N 15 10.15477206 0.20310 . . . . 3 THR N 52154 1 4 . 1 1 8 8 ASP N N 15 13.58935817 0.27179 . . . . 4 ASP N 52154 1 5 . 1 1 9 9 TYR N N 15 14.40978384 0.28820 . . . . 5 TYR N 52154 1 6 . 1 1 10 10 TRP N N 15 9.787796996 0.19576 . . . . 6 TRP N 52154 1 7 . 1 1 11 11 GLN N N 15 12.69337105 0.25387 . . . . 7 GLN N 52154 1 8 . 1 1 12 12 ASN N N 15 13.08868475 0.26177 . . . . 8 ASN N 52154 1 9 . 1 1 13 13 TRP N N 15 12.28111141 0.24562 . . . . 9 TRP N 52154 1 10 . 1 1 14 14 THR N N 15 14.63176465 0.29264 . . . . 10 THR N 52154 1 11 . 1 1 15 15 ASP N N 15 14.70629269 0.29413 . . . . 11 ASP N 52154 1 12 . 1 1 16 16 GLY N N 15 11.69183656 0.23384 . . . . 12 GLY N 52154 1 13 . 1 1 17 17 GLY N N 15 11.80778518 0.23616 . . . . 13 GLY N 52154 1 14 . 1 1 18 18 GLY N N 15 14.05007628 0.28100 . . . . 14 GLY N 52154 1 15 . 1 1 19 19 ILE N N 15 14.34337756 1.29206 . . . . 15 ILE N 52154 1 16 . 1 1 20 20 VAL N N 15 11.67086776 0.23342 . . . . 16 VAL N 52154 1 17 . 1 1 21 21 ASN N N 15 12.67921896 0.25358 . . . . 17 ASN N 52154 1 18 . 1 1 22 22 ALA N N 15 10.37164597 0.20743 . . . . 18 ALA N 52154 1 19 . 1 1 23 23 VAL N N 15 12.70919483 0.25418 . . . . 19 VAL N 52154 1 20 . 1 1 24 24 ASN N N 15 12.96851885 0.25937 . . . . 20 ASN N 52154 1 21 . 1 1 25 25 GLY N N 15 13.43055511 0.26861 . . . . 21 GLY N 52154 1 22 . 1 1 26 26 SER N N 15 12.34099326 0.24682 . . . . 22 SER N 52154 1 23 . 1 1 27 27 GLY N N 15 20.11829249 1.50466 . . . . 23 GLY N 52154 1 24 . 1 1 28 28 GLY N N 15 21.9163961 0.69660 . . . . 24 GLY N 52154 1 25 . 1 1 29 29 ASN N N 15 16.65370689 0.34550 . . . . 25 ASN N 52154 1 26 . 1 1 30 30 TYR N N 15 14.59903906 0.29198 . . . . 26 TYR N 52154 1 27 . 1 1 31 31 SER N N 15 13.13711702 0.26274 . . . . 27 SER N 52154 1 28 . 1 1 32 32 VAL N N 15 14.80599708 0.29612 . . . . 28 VAL N 52154 1 29 . 1 1 33 33 ASN N N 15 11.54738736 0.25844 . . . . 29 ASN N 52154 1 30 . 1 1 34 34 TRP N N 15 14.52687224 0.29054 . . . . 30 TRP N 52154 1 31 . 1 1 35 35 SER N N 15 14.48238411 0.28965 . . . . 31 SER N 52154 1 32 . 1 1 37 37 THR N N 15 11.47026272 0.22941 . . . . 33 THR N 52154 1 33 . 1 1 38 38 GLY N N 15 12.81804034 0.38995 . . . . 34 GLY N 52154 1 34 . 1 1 39 39 ASN N N 15 14.97416569 0.29948 . . . . 35 ASN N 52154 1 35 . 1 1 40 40 PHE N N 15 15.75545578 1.21404 . . . . 36 PHE N 52154 1 36 . 1 1 41 41 VAL N N 15 15.01925192 0.30039 . . . . 37 VAL N 52154 1 37 . 1 1 42 42 VAL N N 15 12.92458909 0.25849 . . . . 38 VAL N 52154 1 38 . 1 1 43 43 GLY N N 15 11.40038998 0.22801 . . . . 39 GLY N 52154 1 39 . 1 1 44 44 LYS N N 15 13.23783277 0.26476 . . . . 40 LYS N 52154 1 40 . 1 1 45 45 GLY N N 15 11.52875138 0.23058 . . . . 41 GLY N 52154 1 41 . 1 1 46 46 TRP N N 15 11.94036875 0.23881 . . . . 42 TRP N 52154 1 42 . 1 1 47 47 THR N N 15 14.35594241 0.28712 . . . . 43 THR N 52154 1 43 . 1 1 48 48 THR N N 15 15.56536563 0.31131 . . . . 44 THR N 52154 1 44 . 1 1 49 49 GLY N N 15 10.38640766 0.20773 . . . . 45 GLY N 52154 1 45 . 1 1 50 50 SER N N 15 11.62953507 0.25102 . . . . 46 SER N 52154 1 46 . 1 1 52 52 PHE N N 15 12.89883813 0.25798 . . . . 48 PHE N 52154 1 47 . 1 1 53 53 ARG N N 15 14.59497725 0.29190 . . . . 49 ARG N 52154 1 48 . 1 1 54 54 THR N N 15 13.56196247 0.27124 . . . . 50 THR N 52154 1 49 . 1 1 55 55 ILE N N 15 11.66148387 0.23323 . . . . 51 ILE N 52154 1 50 . 1 1 56 56 ASN N N 15 13.41257447 0.26825 . . . . 52 ASN N 52154 1 51 . 1 1 57 57 TYR N N 15 15.25006224 0.67379 . . . . 53 TYR N 52154 1 52 . 1 1 58 58 ASN N N 15 13.93738093 0.27875 . . . . 54 ASN N 52154 1 53 . 1 1 59 59 ALA N N 15 9.8534311 0.19707 . . . . 55 ALA N 52154 1 54 . 1 1 60 60 GLY N N 15 13.30031424 0.26601 . . . . 56 GLY N 52154 1 55 . 1 1 61 61 VAL N N 15 14.82286606 0.29646 . . . . 57 VAL N 52154 1 56 . 1 1 62 62 TRP N N 15 11.92844622 0.23857 . . . . 58 TRP N 52154 1 57 . 1 1 63 63 ALA N N 15 11.5423589 0.23085 . . . . 59 ALA N 52154 1 58 . 1 1 65 65 ASN N N 15 13.05474712 0.26109 . . . . 61 ASN N 52154 1 59 . 1 1 66 66 GLY N N 15 10.95474259 0.21909 . . . . 62 GLY N 52154 1 60 . 1 1 67 67 ASN N N 15 15.02367951 0.30047 . . . . 63 ASN N 52154 1 61 . 1 1 68 68 GLY N N 15 16.61674342 0.95346 . . . . 64 GLY N 52154 1 62 . 1 1 69 69 TYR N N 15 14.2679583 0.28536 . . . . 65 TYR N 52154 1 63 . 1 1 70 70 LEU N N 15 13.7232127 1.64253 . . . . 66 LEU N 52154 1 64 . 1 1 71 71 THR N N 15 15.40549503 0.30811 . . . . 67 THR N 52154 1 65 . 1 1 72 72 LEU N N 15 10.26170702 0.22795 . . . . 68 LEU N 52154 1 66 . 1 1 73 73 TYR N N 15 10.79243932 0.21585 . . . . 69 TYR N 52154 1 67 . 1 1 74 74 GLY N N 15 14.82454469 0.29649 . . . . 70 GLY N 52154 1 68 . 1 1 75 75 TRP N N 15 13.35596973 0.68350 . . . . 71 TRP N 52154 1 69 . 1 1 76 76 THR N N 15 13.67728801 0.27355 . . . . 72 THR N 52154 1 70 . 1 1 77 77 ARG N N 15 14.47182007 0.28944 . . . . 73 ARG N 52154 1 71 . 1 1 78 78 SER N N 15 11.90847211 0.23817 . . . . 74 SER N 52154 1 72 . 1 1 80 80 LEU N N 15 13.79675511 2.28373 . . . . 76 LEU N 52154 1 73 . 1 1 81 81 ILE N N 15 12.25561162 0.24511 . . . . 77 ILE N 52154 1 74 . 1 1 82 82 GLU N N 15 12.5912416 0.25182 . . . . 78 GLU N 52154 1 75 . 1 1 83 83 TYR N N 15 16.29201498 0.32584 . . . . 79 TYR N 52154 1 76 . 1 1 84 84 TYR N N 15 14.00047666 0.28001 . . . . 80 TYR N 52154 1 77 . 1 1 85 85 VAL N N 15 14.10206133 0.28204 . . . . 81 VAL N 52154 1 78 . 1 1 86 86 VAL N N 15 12.98163811 0.25963 . . . . 82 VAL N 52154 1 79 . 1 1 87 87 ASP N N 15 12.28816656 0.24576 . . . . 83 ASP N 52154 1 80 . 1 1 88 88 SER N N 15 11.41040048 0.22821 . . . . 84 SER N 52154 1 81 . 1 1 89 89 TRP N N 15 15.13472916 0.30269 . . . . 85 TRP N 52154 1 82 . 1 1 90 90 GLY N N 15 11.72660516 0.23453 . . . . 86 GLY N 52154 1 83 . 1 1 91 91 THR N N 15 13.83192927 0.52949 . . . . 87 THR N 52154 1 84 . 1 1 92 92 TYR N N 15 14.4181681 0.28836 . . . . 88 TYR N 52154 1 85 . 1 1 93 93 ARG N N 15 10.4693756 0.54761 . . . . 89 ARG N 52154 1 86 . 1 1 95 95 THR N N 15 8.836198154 0.17672 . . . . 91 THR N 52154 1 87 . 1 1 96 96 GLY N N 15 7.856422018 0.15713 . . . . 92 GLY N 52154 1 88 . 1 1 97 97 THR N N 15 13.67793152 0.27356 . . . . 93 THR N 52154 1 89 . 1 1 98 98 TYR N N 15 11.53398886 0.23068 . . . . 94 TYR N 52154 1 90 . 1 1 99 99 LYS N N 15 14.14142014 0.28283 . . . . 95 LYS N 52154 1 91 . 1 1 100 100 GLY N N 15 7.844579459 0.15689 . . . . 96 GLY N 52154 1 92 . 1 1 101 101 THR N N 15 11.35107983 0.22702 . . . . 97 THR N 52154 1 93 . 1 1 102 102 VAL N N 15 15.63459477 0.31269 . . . . 98 VAL N 52154 1 94 . 1 1 103 103 LYS N N 15 11.40031919 0.22801 . . . . 99 LYS N 52154 1 95 . 1 1 104 104 SER N N 15 14.21887619 0.28438 . . . . 100 SER N 52154 1 96 . 1 1 105 105 ASP N N 15 14.91727332 0.30427 . . . . 101 ASP N 52154 1 97 . 1 1 106 106 GLY N N 15 10.40255875 0.20805 . . . . 102 GLY N 52154 1 98 . 1 1 107 107 GLY N N 15 11.75638857 0.23513 . . . . 103 GLY N 52154 1 99 . 1 1 108 108 THR N N 15 13.52038326 0.27041 . . . . 104 THR N 52154 1 100 . 1 1 109 109 TYR N N 15 13.6000301 0.27200 . . . . 105 TYR N 52154 1 101 . 1 1 110 110 ASP N N 15 17.51312491 1.62269 . . . . 106 ASP N 52154 1 102 . 1 1 111 111 ILE N N 15 14.21854101 0.28437 . . . . 107 ILE N 52154 1 103 . 1 1 112 112 TYR N N 15 14.92420235 0.29848 . . . . 108 TYR N 52154 1 104 . 1 1 113 113 THR N N 15 11.43158055 0.22863 . . . . 109 THR N 52154 1 105 . 1 1 114 114 THR N N 15 14.56608352 0.29132 . . . . 110 THR N 52154 1 106 . 1 1 115 115 THR N N 15 13.1233261 0.26247 . . . . 111 THR N 52154 1 107 . 1 1 116 116 ARG N N 15 13.79975413 0.27600 . . . . 112 ARG N 52154 1 108 . 1 1 117 117 TYR N N 15 13.86063026 0.27721 . . . . 113 TYR N 52154 1 109 . 1 1 118 118 ASN N N 15 13.30491301 0.26610 . . . . 114 ASN N 52154 1 110 . 1 1 119 119 ALA N N 15 14.49053638 0.28981 . . . . 115 ALA N 52154 1 111 . 1 1 121 121 SER N N 15 12.63586686 1.73464 . . . . 117 SER N 52154 1 112 . 1 1 122 122 ILE N N 15 20.56952444 0.42159 . . . . 118 ILE N 52154 1 113 . 1 1 123 123 ASP N N 15 14.70071173 0.29401 . . . . 119 ASP N 52154 1 114 . 1 1 124 124 GLY N N 15 10.35403716 0.20708 . . . . 120 GLY N 52154 1 115 . 1 1 125 125 ASP N N 15 13.22372032 0.26447 . . . . 121 ASP N 52154 1 116 . 1 1 126 126 ARG N N 15 13.41236227 0.26825 . . . . 122 ARG N 52154 1 117 . 1 1 127 127 THR N N 15 14.73436782 0.29469 . . . . 123 THR N 52154 1 118 . 1 1 128 128 THR N N 15 14.16114092 0.28322 . . . . 124 THR N 52154 1 119 . 1 1 129 129 PHE N N 15 15.20776764 0.30416 . . . . 125 PHE N 52154 1 120 . 1 1 130 130 THR N N 15 12.78795251 0.25576 . . . . 126 THR N 52154 1 121 . 1 1 131 131 GLN N N 15 14.64446443 0.29289 . . . . 127 GLN N 52154 1 122 . 1 1 132 132 TYR N N 15 14.31132256 0.28623 . . . . 128 TYR N 52154 1 123 . 1 1 133 133 TRP N N 15 14.78928712 0.29579 . . . . 129 TRP N 52154 1 124 . 1 1 134 134 SER N N 15 14.09846913 0.28197 . . . . 130 SER N 52154 1 125 . 1 1 135 135 VAL N N 15 13.15869497 0.26317 . . . . 131 VAL N 52154 1 126 . 1 1 136 136 ARG N N 15 9.25307793 0.18770 . . . . 132 ARG N 52154 1 127 . 1 1 137 137 GLN N N 15 15.41151246 0.30823 . . . . 133 GLN N 52154 1 128 . 1 1 138 138 SER N N 15 12.27160009 0.24543 . . . . 134 SER N 52154 1 129 . 1 1 139 139 LYS N N 15 14.55323724 0.29106 . . . . 135 LYS N 52154 1 130 . 1 1 140 140 ARG N N 15 13.5780563 0.27156 . . . . 136 ARG N 52154 1 131 . 1 1 142 142 THR N N 15 13.48871546 0.26977 . . . . 138 THR N 52154 1 132 . 1 1 143 143 GLY N N 15 14.39555069 0.28791 . . . . 139 GLY N 52154 1 133 . 1 1 144 144 SER N N 15 12.78857233 0.25577 . . . . 140 SER N 52154 1 134 . 1 1 145 145 ASN N N 15 13.92944945 0.27859 . . . . 141 ASN N 52154 1 135 . 1 1 146 146 ALA N N 15 11.11534634 0.22231 . . . . 142 ALA N 52154 1 136 . 1 1 147 147 THR N N 15 10.73545816 0.21471 . . . . 143 THR N 52154 1 137 . 1 1 148 148 ILE N N 15 13.24529664 0.26491 . . . . 144 ILE N 52154 1 138 . 1 1 149 149 THR N N 15 9.595796082 0.21944 . . . . 145 THR N 52154 1 139 . 1 1 150 150 PHE N N 15 12.50937807 0.25019 . . . . 146 PHE N 52154 1 140 . 1 1 151 151 SER N N 15 15.03962153 0.30079 . . . . 147 SER N 52154 1 141 . 1 1 152 152 ASN N N 15 16.32499114 0.32650 . . . . 148 ASN N 52154 1 142 . 1 1 153 153 HIS N N 15 15.28166057 0.30563 . . . . 149 HIS N 52154 1 143 . 1 1 154 154 VAL N N 15 15.38370889 0.30767 . . . . 150 VAL N 52154 1 144 . 1 1 155 155 ASN N N 15 15.45235314 0.30905 . . . . 151 ASN N 52154 1 145 . 1 1 156 156 ALA N N 15 14.79446991 0.29589 . . . . 152 ALA N 52154 1 146 . 1 1 157 157 TRP N N 15 15.31431949 0.30629 . . . . 153 TRP N 52154 1 147 . 1 1 158 158 LYS N N 15 14.79651569 0.29593 . . . . 154 LYS N 52154 1 148 . 1 1 159 159 SER N N 15 15.10586977 0.30212 . . . . 155 SER N 52154 1 149 . 1 1 160 160 HIS N N 15 15.25735333 0.30515 . . . . 156 HIS N 52154 1 150 . 1 1 161 161 GLY N N 15 11.31029727 0.22621 . . . . 157 GLY N 52154 1 151 . 1 1 162 162 MET N N 15 14.4307679 0.28862 . . . . 158 MET N 52154 1 152 . 1 1 163 163 ASN N N 15 14.02410968 0.28048 . . . . 159 ASN N 52154 1 153 . 1 1 164 164 LEU N N 15 11.44445886 0.79215 . . . . 160 LEU N 52154 1 154 . 1 1 165 165 GLY N N 15 8.976842654 0.57258 . . . . 161 GLY N 52154 1 155 . 1 1 166 166 SER N N 15 11.48754547 0.22975 . . . . 162 SER N 52154 1 156 . 1 1 167 167 ASN N N 15 16.39347018 0.32787 . . . . 163 ASN N 52154 1 157 . 1 1 168 168 TRP N N 15 11.69503743 0.23390 . . . . 164 TRP N 52154 1 158 . 1 1 169 169 ALA N N 15 12.24119507 0.24482 . . . . 165 ALA N 52154 1 159 . 1 1 170 170 TYR N N 15 14.10708284 0.28214 . . . . 166 TYR N 52154 1 160 . 1 1 172 172 VAL N N 15 16.41977355 0.32840 . . . . 168 VAL N 52154 1 161 . 1 1 174 174 ALA N N 15 9.579079243 0.19158 . . . . 170 ALA N 52154 1 162 . 1 1 175 175 THR N N 15 12.61127718 0.25223 . . . . 171 THR N 52154 1 163 . 1 1 176 176 GLU N N 15 13.90678448 0.27814 . . . . 172 GLU N 52154 1 164 . 1 1 177 177 GLY N N 15 11.83850318 0.23677 . . . . 173 GLY N 52154 1 165 . 1 1 178 178 TYR N N 15 15.72314843 0.31446 . . . . 174 TYR N 52154 1 166 . 1 1 179 179 GLN N N 15 13.94968307 0.39319 . . . . 175 GLN N 52154 1 167 . 1 1 180 180 SER N N 15 14.24123238 0.28482 . . . . 176 SER N 52154 1 168 . 1 1 181 181 SER N N 15 12.1509542 0.24302 . . . . 177 SER N 52154 1 169 . 1 1 182 182 GLY N N 15 11.47685678 0.22954 . . . . 178 GLY N 52154 1 170 . 1 1 183 183 SER N N 15 12.97448978 0.25949 . . . . 179 SER N 52154 1 171 . 1 1 184 184 SER N N 15 14.5478801 0.29096 . . . . 180 SER N 52154 1 172 . 1 1 185 185 ASN N N 15 13.33774597 0.26675 . . . . 181 ASN N 52154 1 173 . 1 1 186 186 VAL N N 15 13.25691407 0.26514 . . . . 182 VAL N 52154 1 174 . 1 1 188 188 VAL N N 15 12.17574073 0.24351 . . . . 184 VAL N 52154 1 175 . 1 1 189 189 TRP N N 15 10.87539745 0.21751 . . . . 185 TRP N 52154 1 stop_ save_ save_theoretical_heteronucl_T2_relaxation_1 _Theoretical_heteronucl_T2_list.Sf_category theoretical_heteronucl_T2_relaxation _Theoretical_heteronucl_T2_list.Sf_framecode theoretical_heteronucl_T2_relaxation_1 _Theoretical_heteronucl_T2_list.Entry_ID 52154 _Theoretical_heteronucl_T2_list.ID 1 _Theoretical_heteronucl_T2_list.Name 'WT R2' _Theoretical_heteronucl_T2_list.Sample_condition_list_ID 1 _Theoretical_heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Theoretical_heteronucl_T2_list.Temp_calibration_method . _Theoretical_heteronucl_T2_list.Temp_control_method . _Theoretical_heteronucl_T2_list.Spectrometer_frequency_1H 800 _Theoretical_heteronucl_T2_list.T2_coherence_type S(+,-) _Theoretical_heteronucl_T2_list.T2_val_units s-1 _Theoretical_heteronucl_T2_list.Rex_units . _Theoretical_heteronucl_T2_list.Details 'R2 values calculated from R1 and R1rho' _Theoretical_heteronucl_T2_list.Text_data_format . _Theoretical_heteronucl_T2_list.Text_data . loop_ _Theoretical_heteronucl_T2_experiment.Experiment_ID _Theoretical_heteronucl_T2_experiment.Experiment_name _Theoretical_heteronucl_T2_experiment.Sample_ID _Theoretical_heteronucl_T2_experiment.Sample_label _Theoretical_heteronucl_T2_experiment.Sample_state _Theoretical_heteronucl_T2_experiment.Entry_ID _Theoretical_heteronucl_T2_experiment.Theoretical_Heteronucl_T2_list_ID 1 '2D 1H-15N T1' . . . 52154 1 2 '2D 1H-15N T1rho' . . . 52154 1 stop_ loop_ _Theoretical_heteronucl_T2_software.Software_ID _Theoretical_heteronucl_T2_software.Software_label _Theoretical_heteronucl_T2_software.Method_ID _Theoretical_heteronucl_T2_software.Method_label _Theoretical_heteronucl_T2_software.Entry_ID _Theoretical_heteronucl_T2_software.Theoretical_heteronucl_T2_list_ID 1 $software_1 . . 52154 1 2 $software_2 . . 52154 1 3 $software_3 . . 52154 1 stop_ loop_ _Theoretical_T2.ID _Theoretical_T2.Assembly_atom_ID _Theoretical_T2.Entity_assembly_ID _Theoretical_T2.Entity_ID _Theoretical_T2.Comp_index_ID _Theoretical_T2.Seq_ID _Theoretical_T2.Comp_ID _Theoretical_T2.Atom_ID _Theoretical_T2.Atom_type _Theoretical_T2.Atom_isotope_number _Theoretical_T2.T2_val _Theoretical_T2.T2_val_err _Theoretical_T2.Rex_val _Theoretical_T2.Rex_err _Theoretical_T2.Resonance_ID _Theoretical_T2.Auth_entity_assembly_ID _Theoretical_T2.Auth_seq_ID _Theoretical_T2.Auth_comp_ID _Theoretical_T2.Auth_atom_ID _Theoretical_T2.Entry_ID _Theoretical_T2.Theoretical_heteronucl_T2_list_ID 1 . 1 1 5 5 ALA N N 15 3.909502717 0.08247272 . . . . 1 ALA N 52154 1 2 . 1 1 6 6 SER N N 15 6.154417922 0.12351697 . . . . 2 SER N 52154 1 3 . 1 1 7 7 THR N N 15 11.53050519 0.23388187 . . . . 3 THR N 52154 1 4 . 1 1 8 8 ASP N N 15 13.60128053 0.27204256 . . . . 4 ASP N 52154 1 5 . 1 1 9 9 TYR N N 15 14.6342154 0.29299434 . . . . 5 TYR N 52154 1 6 . 1 1 10 10 TRP N N 15 14.3993763 0.29779294 . . . . 6 TRP N 52154 1 7 . 1 1 11 11 GLN N N 15 15.39415989 0.31230318 . . . . 7 GLN N 52154 1 8 . 1 1 12 12 ASN N N 15 14.0985506 0.28350393 . . . . 8 ASN N 52154 1 9 . 1 1 13 13 TRP N N 15 14.25544262 0.28838306 . . . . 9 TRP N 52154 1 10 . 1 1 14 14 THR N N 15 14.64818998 0.29298660 . . . . 10 THR N 52154 1 11 . 1 1 15 15 ASP N N 15 15.35257378 0.30795679 . . . . 11 ASP N 52154 1 12 . 1 1 16 16 GLY N N 15 14.84325045 0.30264638 . . . . 12 GLY N 52154 1 13 . 1 1 17 17 GLY N N 15 14.56294637 0.29684370 . . . . 13 GLY N 52154 1 14 . 1 1 18 18 GLY N N 15 15.15764563 0.30484470 . . . . 14 GLY N 52154 1 15 . 1 1 19 19 ILE N N 15 14.58522683 1.31539174 . . . . 15 ILE N 52154 1 16 . 1 1 20 20 VAL N N 15 13.97936383 0.28337052 . . . . 16 VAL N 52154 1 17 . 1 1 21 21 ASN N N 15 14.6645767 0.29649192 . . . . 17 ASN N 52154 1 18 . 1 1 22 22 ALA N N 15 14.0318759 0.28771600 . . . . 18 ALA N 52154 1 19 . 1 1 23 23 VAL N N 15 13.97627391 0.28140602 . . . . 19 VAL N 52154 1 20 . 1 1 24 24 ASN N N 15 14.85389917 0.29999150 . . . . 20 ASN N 52154 1 21 . 1 1 25 25 GLY N N 15 14.61198712 0.29384043 . . . . 21 GLY N 52154 1 22 . 1 1 26 26 SER N N 15 13.54202522 0.27284649 . . . . 22 SER N 52154 1 23 . 1 1 27 27 GLY N N 15 21.69097523 1.62885364 . . . . 23 GLY N 52154 1 24 . 1 1 28 28 GLY N N 15 22.36782878 0.71170166 . . . . 24 GLY N 52154 1 25 . 1 1 29 29 ASN N N 15 16.65448681 0.34551274 . . . . 25 ASN N 52154 1 26 . 1 1 30 30 TYR N N 15 16.08600089 0.32393217 . . . . 26 TYR N 52154 1 27 . 1 1 31 31 SER N N 15 15.04731429 0.30414577 . . . . 27 SER N 52154 1 28 . 1 1 32 32 VAL N N 15 14.80657395 0.29613229 . . . . 28 VAL N 52154 1 29 . 1 1 33 33 ASN N N 15 13.33159711 0.30164310 . . . . 29 ASN N 52154 1 30 . 1 1 34 34 TRP N N 15 16.29545149 0.32854436 . . . . 30 TRP N 52154 1 31 . 1 1 35 35 SER N N 15 14.73420109 0.29504666 . . . . 31 SER N 52154 1 32 . 1 1 37 37 THR N N 15 16.60478875 0.34148397 . . . . 33 THR N 52154 1 33 . 1 1 38 38 GLY N N 15 18.83003821 0.58537341 . . . . 34 GLY N 52154 1 34 . 1 1 39 39 ASN N N 15 18.5666272 0.37622494 . . . . 35 ASN N 52154 1 35 . 1 1 40 40 PHE N N 15 15.75938168 1.21436370 . . . . 36 PHE N 52154 1 36 . 1 1 41 41 VAL N N 15 15.07286457 0.30153168 . . . . 37 VAL N 52154 1 37 . 1 1 42 42 VAL N N 15 15.27411822 0.30936188 . . . . 38 VAL N 52154 1 38 . 1 1 43 43 GLY N N 15 14.68772554 0.29996567 . . . . 39 GLY N 52154 1 39 . 1 1 44 44 LYS N N 15 13.57972623 0.27209103 . . . . 40 LYS N 52154 1 40 . 1 1 45 45 GLY N N 15 15.00840913 0.30646658 . . . . 41 GLY N 52154 1 41 . 1 1 46 46 TRP N N 15 16.07686523 0.32906504 . . . . 42 TRP N 52154 1 42 . 1 1 47 47 THR N N 15 15.13970868 0.30385767 . . . . 43 THR N 52154 1 43 . 1 1 48 48 THR N N 15 16.51084186 0.33141513 . . . . 44 THR N 52154 1 44 . 1 1 49 49 GLY N N 15 12.69748051 0.25815242 . . . . 45 GLY N 52154 1 45 . 1 1 50 50 SER N N 15 14.38501292 0.31576047 . . . . 46 SER N 52154 1 46 . 1 1 52 52 PHE N N 15 13.96477833 0.28103631 . . . . 48 PHE N 52154 1 47 . 1 1 53 53 ARG N N 15 14.97733934 0.30006325 . . . . 49 ARG N 52154 1 48 . 1 1 54 54 THR N N 15 14.87109459 0.29935194 . . . . 50 THR N 52154 1 49 . 1 1 55 55 ILE N N 15 15.17573955 0.30966404 . . . . 51 ILE N 52154 1 50 . 1 1 56 56 ASN N N 15 15.36636059 0.31043386 . . . . 52 ASN N 52154 1 51 . 1 1 57 57 TYR N N 15 15.72088407 0.69611014 . . . . 53 TYR N 52154 1 52 . 1 1 58 58 ASN N N 15 14.12084354 0.28268001 . . . . 54 ASN N 52154 1 53 . 1 1 59 59 ALA N N 15 14.93066257 0.30950361 . . . . 55 ALA N 52154 1 54 . 1 1 60 60 GLY N N 15 13.56583548 0.27171030 . . . . 56 GLY N 52154 1 55 . 1 1 61 61 VAL N N 15 14.88888469 0.29786975 . . . . 57 VAL N 52154 1 56 . 1 1 62 62 TRP N N 15 14.58020656 0.29639160 . . . . 58 TRP N 52154 1 57 . 1 1 63 63 ALA N N 15 14.37183095 0.29241525 . . . . 59 ALA N 52154 1 58 . 1 1 65 65 ASN N N 15 14.45232287 0.29118299 . . . . 61 ASN N 52154 1 59 . 1 1 66 66 GLY N N 15 13.58780428 0.27636545 . . . . 62 GLY N 52154 1 60 . 1 1 67 67 ASN N N 15 15.85760471 0.31832300 . . . . 63 ASN N 52154 1 61 . 1 1 68 68 GLY N N 15 16.71415218 0.95934996 . . . . 64 GLY N 52154 1 62 . 1 1 69 69 TYR N N 15 14.28556242 0.28573568 . . . . 65 TYR N 52154 1 63 . 1 1 70 70 LEU N N 15 15.94623615 1.92845869 . . . . 66 LEU N 52154 1 64 . 1 1 71 71 THR N N 15 15.62039921 0.31278424 . . . . 67 THR N 52154 1 65 . 1 1 72 72 LEU N N 15 16.2977839 0.37792661 . . . . 68 LEU N 52154 1 66 . 1 1 73 73 TYR N N 15 16.75493669 0.34781259 . . . . 69 TYR N 52154 1 67 . 1 1 74 74 GLY N N 15 16.71933709 0.33715039 . . . . 70 GLY N 52154 1 68 . 1 1 75 75 TRP N N 15 15.94454943 0.82571101 . . . . 71 TRP N 52154 1 69 . 1 1 76 76 THR N N 15 15.23972808 0.30709591 . . . . 72 THR N 52154 1 70 . 1 1 77 77 ARG N N 15 14.69822739 0.29426417 . . . . 73 ARG N 52154 1 71 . 1 1 78 78 SER N N 15 14.3126257 0.29013992 . . . . 74 SER N 52154 1 72 . 1 1 80 80 LEU N N 15 13.80160762 2.28458964 . . . . 76 LEU N 52154 1 73 . 1 1 81 81 ILE N N 15 16.29562042 0.33287297 . . . . 77 ILE N 52154 1 74 . 1 1 82 82 GLU N N 15 16.1117518 0.32819348 . . . . 78 GLU N 52154 1 75 . 1 1 83 83 TYR N N 15 16.93596909 0.33959161 . . . . 79 TYR N 52154 1 76 . 1 1 84 84 TYR N N 15 14.63944958 0.29366705 . . . . 80 TYR N 52154 1 77 . 1 1 85 85 VAL N N 15 14.10264829 0.28205374 . . . . 81 VAL N 52154 1 78 . 1 1 86 86 VAL N N 15 15.18122408 0.30698380 . . . . 82 VAL N 52154 1 79 . 1 1 87 87 ASP N N 15 15.45054188 0.31453854 . . . . 83 ASP N 52154 1 80 . 1 1 88 88 SER N N 15 14.75022953 0.30123753 . . . . 84 SER N 52154 1 81 . 1 1 89 89 TRP N N 15 15.14898581 0.30299893 . . . . 85 TRP N 52154 1 82 . 1 1 90 90 GLY N N 15 13.95528826 0.28282400 . . . . 86 GLY N 52154 1 83 . 1 1 91 91 THR N N 15 13.89138538 0.53195871 . . . . 87 THR N 52154 1 84 . 1 1 92 92 TYR N N 15 14.84809314 0.29759048 . . . . 88 TYR N 52154 1 85 . 1 1 93 93 ARG N N 15 15.7748187 0.85436925 . . . . 89 ARG N 52154 1 86 . 1 1 95 95 THR N N 15 13.1680946 0.27274731 . . . . 91 THR N 52154 1 87 . 1 1 96 96 GLY N N 15 10.95133623 0.22587838 . . . . 92 GLY N 52154 1 88 . 1 1 97 97 THR N N 15 14.87652791 0.29933190 . . . . 93 THR N 52154 1 89 . 1 1 98 98 TYR N N 15 15.89567984 0.32598054 . . . . 94 TYR N 52154 1 90 . 1 1 99 99 LYS N N 15 15.3604589 0.30892245 . . . . 95 LYS N 52154 1 91 . 1 1 100 100 GLY N N 15 11.99641689 0.25109327 . . . . 96 GLY N 52154 1 92 . 1 1 101 101 THR N N 15 14.29254454 0.29104691 . . . . 97 THR N 52154 1 93 . 1 1 102 102 VAL N N 15 15.65253255 0.31307457 . . . . 98 VAL N 52154 1 94 . 1 1 103 103 LYS N N 15 14.57917433 0.29728490 . . . . 99 LYS N 52154 1 95 . 1 1 104 104 SER N N 15 14.41626888 0.28859185 . . . . 100 SER N 52154 1 96 . 1 1 105 105 ASP N N 15 16.13555531 0.33102262 . . . . 101 ASP N 52154 1 97 . 1 1 106 106 GLY N N 15 15.35409795 0.31886402 . . . . 102 GLY N 52154 1 98 . 1 1 107 107 GLY N N 15 15.06473815 0.30732415 . . . . 103 GLY N 52154 1 99 . 1 1 108 108 THR N N 15 13.73745487 0.27505964 . . . . 104 THR N 52154 1 100 . 1 1 109 109 TYR N N 15 15.50447636 0.31297562 . . . . 105 TYR N 52154 1 101 . 1 1 110 110 ASP N N 15 17.97613088 1.66800887 . . . . 106 ASP N 52154 1 102 . 1 1 111 111 ILE N N 15 14.50865116 0.29057724 . . . . 107 ILE N 52154 1 103 . 1 1 112 112 TYR N N 15 15.60304508 0.31298865 . . . . 108 TYR N 52154 1 104 . 1 1 113 113 THR N N 15 14.79032167 0.30187536 . . . . 109 THR N 52154 1 105 . 1 1 114 114 THR N N 15 15.33176375 0.30771971 . . . . 110 THR N 52154 1 106 . 1 1 115 115 THR N N 15 13.23270784 0.26482954 . . . . 111 THR N 52154 1 107 . 1 1 116 116 ARG N N 15 15.52040468 0.31284878 . . . . 112 ARG N 52154 1 108 . 1 1 117 117 TYR N N 15 13.86481038 0.27730210 . . . . 113 TYR N 52154 1 109 . 1 1 118 118 ASN N N 15 13.47350687 0.26971581 . . . . 114 ASN N 52154 1 110 . 1 1 119 119 ALA N N 15 15.10643289 0.30300857 . . . . 115 ALA N 52154 1 111 . 1 1 121 121 SER N N 15 13.05566173 1.79630334 . . . . 117 SER N 52154 1 112 . 1 1 122 122 ILE N N 15 23.06406882 0.47515565 . . . . 118 ILE N 52154 1 113 . 1 1 123 123 ASP N N 15 14.72184066 0.29446777 . . . . 119 ASP N 52154 1 114 . 1 1 124 124 GLY N N 15 13.5845314 0.27813477 . . . . 120 GLY N 52154 1 115 . 1 1 125 125 ASP N N 15 13.25167186 0.26507823 . . . . 121 ASP N 52154 1 116 . 1 1 126 126 ARG N N 15 13.51189719 0.27039071 . . . . 122 ARG N 52154 1 117 . 1 1 127 127 THR N N 15 14.87703577 0.29773281 . . . . 123 THR N 52154 1 118 . 1 1 128 128 THR N N 15 14.17379438 0.28349335 . . . . 124 THR N 52154 1 119 . 1 1 129 129 PHE N N 15 15.67497785 0.31415623 . . . . 125 PHE N 52154 1 120 . 1 1 130 130 THR N N 15 12.96321084 0.25952687 . . . . 126 THR N 52154 1 121 . 1 1 131 131 GLN N N 15 14.93611964 0.29910952 . . . . 127 GLN N 52154 1 122 . 1 1 132 132 TYR N N 15 14.7175266 0.29489595 . . . . 128 TYR N 52154 1 123 . 1 1 133 133 TRP N N 15 14.84358001 0.29694079 . . . . 129 TRP N 52154 1 124 . 1 1 134 134 SER N N 15 14.15200975 0.28311047 . . . . 130 SER N 52154 1 125 . 1 1 135 135 VAL N N 15 14.28827075 0.28739626 . . . . 131 VAL N 52154 1 126 . 1 1 136 136 ARG N N 15 13.31185119 0.28043648 . . . . 132 ARG N 52154 1 127 . 1 1 137 137 GLN N N 15 15.84165655 0.31740911 . . . . 133 GLN N 52154 1 128 . 1 1 138 138 SER N N 15 15.09590573 0.30668470 . . . . 134 SER N 52154 1 129 . 1 1 139 139 LYS N N 15 16.01683481 0.32245595 . . . . 135 LYS N 52154 1 130 . 1 1 140 140 ARG N N 15 16.08272651 0.32563996 . . . . 136 ARG N 52154 1 131 . 1 1 142 142 THR N N 15 14.35739674 0.28845019 . . . . 138 THR N 52154 1 132 . 1 1 143 143 GLY N N 15 15.59724346 0.31360322 . . . . 139 GLY N 52154 1 133 . 1 1 144 144 SER N N 15 13.95618425 0.28086653 . . . . 140 SER N 52154 1 134 . 1 1 145 145 ASN N N 15 14.28793783 0.28629351 . . . . 141 ASN N 52154 1 135 . 1 1 146 146 ALA N N 15 14.90092288 0.30504164 . . . . 142 ALA N 52154 1 136 . 1 1 147 147 THR N N 15 12.62155039 0.25571130 . . . . 143 THR N 52154 1 137 . 1 1 148 148 ILE N N 15 14.44191346 0.29065211 . . . . 144 ILE N 52154 1 138 . 1 1 149 149 THR N N 15 13.71390215 0.32334901 . . . . 145 THR N 52154 1 139 . 1 1 150 150 PHE N N 15 15.51264707 0.31505740 . . . . 146 PHE N 52154 1 140 . 1 1 151 151 SER N N 15 15.95480607 0.32037771 . . . . 147 SER N 52154 1 141 . 1 1 152 152 ASN N N 15 16.35059474 0.32704500 . . . . 148 ASN N 52154 1 142 . 1 1 153 153 HIS N N 15 15.69841716 0.31452110 . . . . 149 HIS N 52154 1 143 . 1 1 154 154 VAL N N 15 15.49282533 0.30999846 . . . . 150 VAL N 52154 1 144 . 1 1 155 155 ASN N N 15 15.7242194 0.31484178 . . . . 151 ASN N 52154 1 145 . 1 1 156 156 ALA N N 15 16.33257063 0.32882629 . . . . 152 ALA N 52154 1 146 . 1 1 157 157 TRP N N 15 15.79582992 0.31655201 . . . . 153 TRP N 52154 1 147 . 1 1 158 158 LYS N N 15 15.17976178 0.30413944 . . . . 154 LYS N 52154 1 148 . 1 1 159 159 SER N N 15 15.37791541 0.30791983 . . . . 155 SER N 52154 1 149 . 1 1 160 160 HIS N N 15 15.26678503 0.30534781 . . . . 156 HIS N 52154 1 150 . 1 1 161 161 GLY N N 15 15.31165959 0.31374857 . . . . 157 GLY N 52154 1 151 . 1 1 162 162 MET N N 15 14.78761967 0.29624952 . . . . 158 MET N 52154 1 152 . 1 1 163 163 ASN N N 15 14.05183485 0.28107764 . . . . 159 ASN N 52154 1 153 . 1 1 164 164 LEU N N 15 14.46728742 1.02172128 . . . . 160 LEU N 52154 1 154 . 1 1 165 165 GLY N N 15 13.33515432 0.88427442 . . . . 161 GLY N 52154 1 155 . 1 1 166 166 SER N N 15 14.45728803 0.29446277 . . . . 162 SER N 52154 1 156 . 1 1 167 167 ASN N N 15 16.63803999 0.33306384 . . . . 163 ASN N 52154 1 157 . 1 1 168 168 TRP N N 15 14.38871946 0.29242541 . . . . 164 TRP N 52154 1 158 . 1 1 169 169 ALA N N 15 14.44498697 0.29244161 . . . . 165 ALA N 52154 1 159 . 1 1 170 170 TYR N N 15 14.52424647 0.29105226 . . . . 166 TYR N 52154 1 160 . 1 1 172 172 VAL N N 15 16.45046395 0.32904774 . . . . 168 VAL N 52154 1 161 . 1 1 174 174 ALA N N 15 15.14375289 0.31542339 . . . . 170 ALA N 52154 1 162 . 1 1 175 175 THR N N 15 13.37488837 0.26868405 . . . . 171 THR N 52154 1 163 . 1 1 176 176 GLU N N 15 15.89738608 0.32104546 . . . . 172 GLU N 52154 1 164 . 1 1 177 177 GLY N N 15 15.19642187 0.31001232 . . . . 173 GLY N 52154 1 165 . 1 1 178 178 TYR N N 15 15.86411182 0.31746261 . . . . 174 TYR N 52154 1 166 . 1 1 179 179 GLN N N 15 14.63588138 0.41408155 . . . . 175 GLN N 52154 1 167 . 1 1 180 180 SER N N 15 16.74573372 0.33889062 . . . . 176 SER N 52154 1 168 . 1 1 181 181 SER N N 15 14.27862771 0.28914309 . . . . 177 SER N 52154 1 169 . 1 1 182 182 GLY N N 15 15.81499974 0.32438409 . . . . 178 GLY N 52154 1 170 . 1 1 183 183 SER N N 15 14.71594506 0.29709949 . . . . 179 SER N 52154 1 171 . 1 1 184 184 SER N N 15 14.84002893 0.29722545 . . . . 180 SER N 52154 1 172 . 1 1 185 185 ASN N N 15 14.85902401 0.29946377 . . . . 181 ASN N 52154 1 173 . 1 1 186 186 VAL N N 15 14.90523265 0.30061118 . . . . 182 VAL N 52154 1 174 . 1 1 188 188 VAL N N 15 15.30463565 0.31184619 . . . . 184 VAL N 52154 1 175 . 1 1 189 189 TRP N N 15 15.76363457 0.32504317 . . . . 185 TRP N 52154 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_1 _Order_parameter_list.Entry_ID 52154 _Order_parameter_list.ID 1 _Order_parameter_list.Name 'XylA WT isotropic Lipari-Szabo order parameters' _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 800 _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 52154 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 5 5 ALA N N 15 0.153 0.006 . . . . . . . . . . . . . . . . . . . . 1 ALA N 52154 1 2 . 1 1 6 6 SER N N 15 0.3 0.009 . . . . . . . . . . . . . . . . . . . . 2 SER N 52154 1 3 . 1 1 7 7 THR N N 15 0.67 0.015 . . . . . . . . . . . . . . . . . . . . 3 THR N 52154 1 4 . 1 1 8 8 ASP N N 15 0.822 0.012 . . . . . . . . . . . . . . . . . . . . 4 ASP N 52154 1 5 . 1 1 9 9 TYR N N 15 0.889 0.013 . . . . . . . . . . . . . . . . . . . . 5 TYR N 52154 1 6 . 1 1 10 10 TRP N N 15 0.871 0.013 . . . . . . . . . . . . . . . . . . . . 6 TRP N 52154 1 7 . 1 1 11 11 GLN N N 15 0.906 0.013 . . . . . . . . . . . . . . . . . . . . 7 GLN N 52154 1 8 . 1 1 12 12 ASN N N 15 0.859 0.012 . . . . . . . . . . . . . . . . . . . . 8 ASN N 52154 1 9 . 1 1 13 13 TRP N N 15 0.869 0.013 . . . . . . . . . . . . . . . . . . . . 9 TRP N 52154 1 10 . 1 1 14 14 THR N N 15 0.898 0.012 . . . . . . . . . . . . . . . . . . . . 10 THR N 52154 1 11 . 1 1 15 15 ASP N N 15 0.926 0.014 . . . . . . . . . . . . . . . . . . . . 11 ASP N 52154 1 12 . 1 1 16 16 GLY N N 15 0.903 0.014 . . . . . . . . . . . . . . . . . . . . 12 GLY N 52154 1 13 . 1 1 18 18 GLY N N 15 0.926 0.013 . . . . . . . . . . . . . . . . . . . . 14 GLY N 52154 1 14 . 1 1 19 19 ILE N N 15 0.893 0.019 . . . . . . . . . . . . . . . . . . . . 15 ILE N 52154 1 15 . 1 1 20 20 VAL N N 15 0.844 0.012 . . . . . . . . . . . . . . . . . . . . 16 VAL N 52154 1 16 . 1 1 21 21 ASN N N 15 0.884 0.013 . . . . . . . . . . . . . . . . . . . . 17 ASN N 52154 1 17 . 1 1 22 22 ALA N N 15 0.858 0.013 . . . . . . . . . . . . . . . . . . . . 18 ALA N 52154 1 18 . 1 1 23 23 VAL N N 15 0.843 0.012 . . . . . . . . . . . . . . . . . . . . 19 VAL N 52154 1 19 . 1 1 24 24 ASN N N 15 0.893 0.013 . . . . . . . . . . . . . . . . . . . . 20 ASN N 52154 1 20 . 1 1 25 25 GLY N N 15 0.847 0.012 . . . . . . . . . . . . . . . . . . . . 21 GLY N 52154 1 21 . 1 1 26 26 SER N N 15 0.812 0.018 . . . . . . . . . . . . . . . . . . . . 22 SER N 52154 1 22 . 1 1 27 27 GLY N N 15 1 0.034 . . . . . . . . . . . . . . . . . . . . 23 GLY N 52154 1 23 . 1 1 28 28 GLY N N 15 1 0.038 . . . . . . . . . . . . . . . . . . . . 24 GLY N 52154 1 24 . 1 1 29 29 ASN N N 15 1 0.009 . . . . . . . . . . . . . . . . . . . . 25 ASN N 52154 1 25 . 1 1 30 30 TYR N N 15 0.97 0.013 . . . . . . . . . . . . . . . . . . . . 26 TYR N 52154 1 26 . 1 1 31 31 SER N N 15 0.938 0.014 . . . . . . . . . . . . . . . . . . . . 27 SER N 52154 1 27 . 1 1 32 32 VAL N N 15 0.913 0.013 . . . . . . . . . . . . . . . . . . . . 28 VAL N 52154 1 28 . 1 1 34 34 TRP N N 15 0.974 0.014 . . . . . . . . . . . . . . . . . . . . 30 TRP N 52154 1 29 . 1 1 35 35 SER N N 15 0.911 0.012 . . . . . . . . . . . . . . . . . . . . 31 SER N 52154 1 30 . 1 1 37 37 THR N N 15 0.911 0.019 . . . . . . . . . . . . . . . . . . . . 33 THR N 52154 1 31 . 1 1 38 38 GLY N N 15 0.757 0.023 . . . . . . . . . . . . . . . . . . . . 34 GLY N 52154 1 32 . 1 1 39 39 ASN N N 15 0.911 0.017 . . . . . . . . . . . . . . . . . . . . 35 ASN N 52154 1 33 . 1 1 40 40 PHE N N 15 0.937 0.03 . . . . . . . . . . . . . . . . . . . . 36 PHE N 52154 1 34 . 1 1 41 41 VAL N N 15 0.923 0.013 . . . . . . . . . . . . . . . . . . . . 37 VAL N 52154 1 35 . 1 1 42 42 VAL N N 15 0.932 0.013 . . . . . . . . . . . . . . . . . . . . 38 VAL N 52154 1 36 . 1 1 43 43 GLY N N 15 0.903 0.013 . . . . . . . . . . . . . . . . . . . . 39 GLY N 52154 1 37 . 1 1 44 44 LYS N N 15 0.839 0.012 . . . . . . . . . . . . . . . . . . . . 40 LYS N 52154 1 38 . 1 1 45 45 GLY N N 15 0.909 0.013 . . . . . . . . . . . . . . . . . . . . 41 GLY N 52154 1 39 . 1 1 46 46 TRP N N 15 0.958 0.014 . . . . . . . . . . . . . . . . . . . . 42 TRP N 52154 1 40 . 1 1 47 47 THR N N 15 0.894 0.012 . . . . . . . . . . . . . . . . . . . . 43 THR N 52154 1 41 . 1 1 48 48 THR N N 15 0.889 0.018 . . . . . . . . . . . . . . . . . . . . 44 THR N 52154 1 42 . 1 1 49 49 GLY N N 15 0.795 0.012 . . . . . . . . . . . . . . . . . . . . 45 GLY N 52154 1 43 . 1 1 50 50 SER N N 15 0.886 0.013 . . . . . . . . . . . . . . . . . . . . 46 SER N 52154 1 44 . 1 1 52 52 PHE N N 15 0.884 0.013 . . . . . . . . . . . . . . . . . . . . 48 PHE N 52154 1 45 . 1 1 53 53 ARG N N 15 0.895 0.012 . . . . . . . . . . . . . . . . . . . . 49 ARG N 52154 1 46 . 1 1 54 54 THR N N 15 0.895 0.012 . . . . . . . . . . . . . . . . . . . . 50 THR N 52154 1 47 . 1 1 55 55 ILE N N 15 0.904 0.013 . . . . . . . . . . . . . . . . . . . . 51 ILE N 52154 1 48 . 1 1 56 56 ASN N N 15 0.936 0.013 . . . . . . . . . . . . . . . . . . . . 52 ASN N 52154 1 49 . 1 1 57 57 TYR N N 15 0.981 0.019 . . . . . . . . . . . . . . . . . . . . 53 TYR N 52154 1 50 . 1 1 58 58 ASN N N 15 0.865 0.013 . . . . . . . . . . . . . . . . . . . . 54 ASN N 52154 1 51 . 1 1 59 59 ALA N N 15 0.902 0.012 . . . . . . . . . . . . . . . . . . . . 55 ALA N 52154 1 52 . 1 1 60 60 GLY N N 15 0.848 0.013 . . . . . . . . . . . . . . . . . . . . 56 GLY N 52154 1 53 . 1 1 61 61 VAL N N 15 0.913 0.013 . . . . . . . . . . . . . . . . . . . . 57 VAL N 52154 1 54 . 1 1 62 62 TRP N N 15 0.91 0.014 . . . . . . . . . . . . . . . . . . . . 58 TRP N 52154 1 55 . 1 1 63 63 ALA N N 15 0.879 0.012 . . . . . . . . . . . . . . . . . . . . 59 ALA N 52154 1 56 . 1 1 65 65 ASN N N 15 0.88 0.012 . . . . . . . . . . . . . . . . . . . . 61 ASN N 52154 1 57 . 1 1 66 66 GLY N N 15 0.811 0.012 . . . . . . . . . . . . . . . . . . . . 62 GLY N 52154 1 58 . 1 1 67 67 ASN N N 15 0.952 0.014 . . . . . . . . . . . . . . . . . . . . 63 ASN N 52154 1 59 . 1 1 69 69 TYR N N 15 0.876 0.013 . . . . . . . . . . . . . . . . . . . . 65 TYR N 52154 1 60 . 1 1 70 70 LEU N N 15 0.916 0.017 . . . . . . . . . . . . . . . . . . . . 66 LEU N 52154 1 61 . 1 1 71 71 THR N N 15 0.913 0.022 . . . . . . . . . . . . . . . . . . . . 67 THR N 52154 1 62 . 1 1 72 72 LEU N N 15 1 0.009 . . . . . . . . . . . . . . . . . . . . 68 LEU N 52154 1 63 . 1 1 73 73 TYR N N 15 0.997 0.01 . . . . . . . . . . . . . . . . . . . . 69 TYR N 52154 1 64 . 1 1 74 74 GLY N N 15 0.986 0.012 . . . . . . . . . . . . . . . . . . . . 70 GLY N 52154 1 65 . 1 1 75 75 TRP N N 15 0.887 0.016 . . . . . . . . . . . . . . . . . . . . 71 TRP N 52154 1 66 . 1 1 76 76 THR N N 15 0.909 0.013 . . . . . . . . . . . . . . . . . . . . 72 THR N 52154 1 67 . 1 1 77 77 ARG N N 15 0.875 0.012 . . . . . . . . . . . . . . . . . . . . 73 ARG N 52154 1 68 . 1 1 78 78 SER N N 15 0.857 0.012 . . . . . . . . . . . . . . . . . . . . 74 SER N 52154 1 69 . 1 1 80 80 LEU N N 15 0.842 0.071 . . . . . . . . . . . . . . . . . . . . 76 LEU N 52154 1 70 . 1 1 81 81 ILE N N 15 0.952 0.014 . . . . . . . . . . . . . . . . . . . . 77 ILE N 52154 1 71 . 1 1 82 82 GLU N N 15 0.954 0.013 . . . . . . . . . . . . . . . . . . . . 78 GLU N 52154 1 72 . 1 1 83 83 TYR N N 15 1 0.009 . . . . . . . . . . . . . . . . . . . . 79 TYR N 52154 1 73 . 1 1 84 84 TYR N N 15 0.874 0.012 . . . . . . . . . . . . . . . . . . . . 80 TYR N 52154 1 74 . 1 1 85 85 VAL N N 15 0.851 0.017 . . . . . . . . . . . . . . . . . . . . 81 VAL N 52154 1 75 . 1 1 86 86 VAL N N 15 0.898 0.013 . . . . . . . . . . . . . . . . . . . . 82 VAL N 52154 1 76 . 1 1 87 87 ASP N N 15 0.937 0.014 . . . . . . . . . . . . . . . . . . . . 83 ASP N 52154 1 77 . 1 1 88 88 SER N N 15 0.909 0.013 . . . . . . . . . . . . . . . . . . . . 84 SER N 52154 1 78 . 1 1 89 89 TRP N N 15 0.917 0.013 . . . . . . . . . . . . . . . . . . . . 85 TRP N 52154 1 79 . 1 1 90 90 GLY N N 15 0.853 0.012 . . . . . . . . . . . . . . . . . . . . 86 GLY N 52154 1 80 . 1 1 91 91 THR N N 15 0.855 0.03 . . . . . . . . . . . . . . . . . . . . 87 THR N 52154 1 81 . 1 1 92 92 TYR N N 15 0.909 0.014 . . . . . . . . . . . . . . . . . . . . 88 TYR N 52154 1 82 . 1 1 93 93 ARG N N 15 0.956 0.017 . . . . . . . . . . . . . . . . . . . . 89 ARG N 52154 1 83 . 1 1 95 95 THR N N 15 0.793 0.011 . . . . . . . . . . . . . . . . . . . . 91 THR N 52154 1 84 . 1 1 96 96 GLY N N 15 0.656 0.013 . . . . . . . . . . . . . . . . . . . . 92 GLY N 52154 1 85 . 1 1 97 97 THR N N 15 0.907 0.013 . . . . . . . . . . . . . . . . . . . . 93 THR N 52154 1 86 . 1 1 98 98 TYR N N 15 0.943 0.014 . . . . . . . . . . . . . . . . . . . . 94 TYR N 52154 1 87 . 1 1 99 99 LYS N N 15 0.908 0.013 . . . . . . . . . . . . . . . . . . . . 95 LYS N 52154 1 88 . 1 1 101 101 THR N N 15 0.871 0.012 . . . . . . . . . . . . . . . . . . . . 97 THR N 52154 1 89 . 1 1 102 102 VAL N N 15 0.942 0.014 . . . . . . . . . . . . . . . . . . . . 98 VAL N 52154 1 90 . 1 1 103 103 LYS N N 15 0.887 0.013 . . . . . . . . . . . . . . . . . . . . 99 LYS N 52154 1 91 . 1 1 104 104 SER N N 15 0.867 0.012 . . . . . . . . . . . . . . . . . . . . 100 SER N 52154 1 92 . 1 1 105 105 ASP N N 15 0.979 0.018 . . . . . . . . . . . . . . . . . . . . 101 ASP N 52154 1 93 . 1 1 106 106 GLY N N 15 0.939 0.018 . . . . . . . . . . . . . . . . . . . . 102 GLY N 52154 1 94 . 1 1 107 107 GLY N N 15 0.922 0.012 . . . . . . . . . . . . . . . . . . . . 103 GLY N 52154 1 95 . 1 1 108 108 THR N N 15 0.84 0.012 . . . . . . . . . . . . . . . . . . . . 104 THR N 52154 1 96 . 1 1 109 109 TYR N N 15 0.926 0.013 . . . . . . . . . . . . . . . . . . . . 105 TYR N 52154 1 97 . 1 1 110 110 ASP N N 15 0.903 0.018 . . . . . . . . . . . . . . . . . . . . 106 ASP N 52154 1 98 . 1 1 111 111 ILE N N 15 0.883 0.013 . . . . . . . . . . . . . . . . . . . . 107 ILE N 52154 1 99 . 1 1 112 112 TYR N N 15 0.929 0.013 . . . . . . . . . . . . . . . . . . . . 108 TYR N 52154 1 100 . 1 1 113 113 THR N N 15 0.898 0.013 . . . . . . . . . . . . . . . . . . . . 109 THR N 52154 1 101 . 1 1 114 114 THR N N 15 0.925 0.013 . . . . . . . . . . . . . . . . . . . . 110 THR N 52154 1 102 . 1 1 115 115 THR N N 15 0.789 0.017 . . . . . . . . . . . . . . . . . . . . 111 THR N 52154 1 103 . 1 1 116 116 ARG N N 15 0.904 0.013 . . . . . . . . . . . . . . . . . . . . 112 ARG N 52154 1 104 . 1 1 117 117 TYR N N 15 0.842 0.015 . . . . . . . . . . . . . . . . . . . . 113 TYR N 52154 1 105 . 1 1 118 118 ASN N N 15 0.823 0.012 . . . . . . . . . . . . . . . . . . . . 114 ASN N 52154 1 106 . 1 1 119 119 ALA N N 15 0.907 0.014 . . . . . . . . . . . . . . . . . . . . 115 ALA N 52154 1 107 . 1 1 121 121 SER N N 15 0.774 0.044 . . . . . . . . . . . . . . . . . . . . 117 SER N 52154 1 108 . 1 1 123 123 ASP N N 15 0.924 0.014 . . . . . . . . . . . . . . . . . . . . 119 ASP N 52154 1 109 . 1 1 124 124 GLY N N 15 0.842 0.013 . . . . . . . . . . . . . . . . . . . . 120 GLY N 52154 1 110 . 1 1 125 125 ASP N N 15 0.79 0.018 . . . . . . . . . . . . . . . . . . . . 121 ASP N 52154 1 111 . 1 1 126 126 ARG N N 15 0.809 0.018 . . . . . . . . . . . . . . . . . . . . 122 ARG N 52154 1 112 . 1 1 127 127 THR N N 15 0.896 0.013 . . . . . . . . . . . . . . . . . . . . 123 THR N 52154 1 113 . 1 1 128 128 THR N N 15 0.854 0.012 . . . . . . . . . . . . . . . . . . . . 124 THR N 52154 1 114 . 1 1 129 129 PHE N N 15 0.942 0.013 . . . . . . . . . . . . . . . . . . . . 125 PHE N 52154 1 115 . 1 1 130 130 THR N N 15 0.817 0.01 . . . . . . . . . . . . . . . . . . . . 126 THR N 52154 1 116 . 1 1 131 131 GLN N N 15 0.888 0.013 . . . . . . . . . . . . . . . . . . . . 127 GLN N 52154 1 117 . 1 1 132 132 TYR N N 15 0.876 0.012 . . . . . . . . . . . . . . . . . . . . 128 TYR N 52154 1 118 . 1 1 133 133 TRP N N 15 0.873 0.012 . . . . . . . . . . . . . . . . . . . . 129 TRP N 52154 1 119 . 1 1 134 134 SER N N 15 0.844 0.011 . . . . . . . . . . . . . . . . . . . . 130 SER N 52154 1 120 . 1 1 135 135 VAL N N 15 0.856 0.012 . . . . . . . . . . . . . . . . . . . . 131 VAL N 52154 1 121 . 1 1 137 137 GLN N N 15 0.942 0.014 . . . . . . . . . . . . . . . . . . . . 133 GLN N 52154 1 122 . 1 1 138 138 SER N N 15 0.911 0.013 . . . . . . . . . . . . . . . . . . . . 134 SER N 52154 1 123 . 1 1 139 139 LYS N N 15 0.954 0.013 . . . . . . . . . . . . . . . . . . . . 135 LYS N 52154 1 124 . 1 1 140 140 ARG N N 15 0.964 0.014 . . . . . . . . . . . . . . . . . . . . 136 ARG N 52154 1 125 . 1 1 142 142 THR N N 15 0.884 0.012 . . . . . . . . . . . . . . . . . . . . 138 THR N 52154 1 126 . 1 1 143 143 GLY N N 15 0.915 0.013 . . . . . . . . . . . . . . . . . . . . 139 GLY N 52154 1 127 . 1 1 144 144 SER N N 15 0.834 0.012 . . . . . . . . . . . . . . . . . . . . 140 SER N 52154 1 128 . 1 1 145 145 ASN N N 15 0.873 0.016 . . . . . . . . . . . . . . . . . . . . 141 ASN N 52154 1 129 . 1 1 146 146 ALA N N 15 0.899 0.013 . . . . . . . . . . . . . . . . . . . . 142 ALA N 52154 1 130 . 1 1 147 147 THR N N 15 0.79 0.011 . . . . . . . . . . . . . . . . . . . . 143 THR N 52154 1 131 . 1 1 148 148 ILE N N 15 0.883 0.013 . . . . . . . . . . . . . . . . . . . . 144 ILE N 52154 1 132 . 1 1 149 149 THR N N 15 0.836 0.016 . . . . . . . . . . . . . . . . . . . . 145 THR N 52154 1 133 . 1 1 150 150 PHE N N 15 0.908 0.013 . . . . . . . . . . . . . . . . . . . . 146 PHE N 52154 1 134 . 1 1 151 151 SER N N 15 0.954 0.013 . . . . . . . . . . . . . . . . . . . . 147 SER N 52154 1 135 . 1 1 152 152 ASN N N 15 0.969 0.013 . . . . . . . . . . . . . . . . . . . . 148 ASN N 52154 1 136 . 1 1 153 153 HIS N N 15 0.93 0.014 . . . . . . . . . . . . . . . . . . . . 149 HIS N 52154 1 137 . 1 1 154 154 VAL N N 15 0.919 0.013 . . . . . . . . . . . . . . . . . . . . 150 VAL N 52154 1 138 . 1 1 155 155 ASN N N 15 0.932 0.013 . . . . . . . . . . . . . . . . . . . . 151 ASN N 52154 1 139 . 1 1 156 156 ALA N N 15 0.96 0.013 . . . . . . . . . . . . . . . . . . . . 152 ALA N 52154 1 140 . 1 1 157 157 TRP N N 15 0.931 0.013 . . . . . . . . . . . . . . . . . . . . 153 TRP N 52154 1 141 . 1 1 158 158 LYS N N 15 0.858 0.017 . . . . . . . . . . . . . . . . . . . . 154 LYS N 52154 1 142 . 1 1 159 159 SER N N 15 0.916 0.014 . . . . . . . . . . . . . . . . . . . . 155 SER N 52154 1 143 . 1 1 160 160 HIS N N 15 0.902 0.013 . . . . . . . . . . . . . . . . . . . . 156 HIS N 52154 1 144 . 1 1 161 161 GLY N N 15 0.924 0.013 . . . . . . . . . . . . . . . . . . . . 157 GLY N 52154 1 145 . 1 1 162 162 MET N N 15 0.898 0.013 . . . . . . . . . . . . . . . . . . . . 158 MET N 52154 1 146 . 1 1 163 163 ASN N N 15 0.884 0.012 . . . . . . . . . . . . . . . . . . . . 159 ASN N 52154 1 147 . 1 1 164 164 LEU N N 15 0.964 0.017 . . . . . . . . . . . . . . . . . . . . 160 LEU N 52154 1 148 . 1 1 165 165 GLY N N 15 0.917 0.018 . . . . . . . . . . . . . . . . . . . . 161 GLY N 52154 1 149 . 1 1 166 166 SER N N 15 0.877 0.013 . . . . . . . . . . . . . . . . . . . . 162 SER N 52154 1 150 . 1 1 167 167 ASN N N 15 0.917 0.019 . . . . . . . . . . . . . . . . . . . . 163 ASN N 52154 1 151 . 1 1 168 168 TRP N N 15 0.867 0.013 . . . . . . . . . . . . . . . . . . . . 164 TRP N 52154 1 152 . 1 1 169 169 ALA N N 15 0.871 0.013 . . . . . . . . . . . . . . . . . . . . 165 ALA N 52154 1 153 . 1 1 170 170 TYR N N 15 0.87 0.012 . . . . . . . . . . . . . . . . . . . . 166 TYR N 52154 1 154 . 1 1 172 172 VAL N N 15 0.96 0.014 . . . . . . . . . . . . . . . . . . . . 168 VAL N 52154 1 155 . 1 1 174 174 ALA N N 15 0.916 0.013 . . . . . . . . . . . . . . . . . . . . 170 ALA N 52154 1 156 . 1 1 175 175 THR N N 15 0.838 0.012 . . . . . . . . . . . . . . . . . . . . 171 THR N 52154 1 157 . 1 1 176 176 GLU N N 15 0.96 0.014 . . . . . . . . . . . . . . . . . . . . 172 GLU N 52154 1 158 . 1 1 177 177 GLY N N 15 0.927 0.013 . . . . . . . . . . . . . . . . . . . . 173 GLY N 52154 1 159 . 1 1 178 178 TYR N N 15 0.932 0.013 . . . . . . . . . . . . . . . . . . . . 174 TYR N 52154 1 160 . 1 1 179 179 GLN N N 15 0.949 0.015 . . . . . . . . . . . . . . . . . . . . 175 GLN N 52154 1 161 . 1 1 180 180 SER N N 15 1 0.007 . . . . . . . . . . . . . . . . . . . . 176 SER N 52154 1 162 . 1 1 181 181 SER N N 15 0.88 0.012 . . . . . . . . . . . . . . . . . . . . 177 SER N 52154 1 163 . 1 1 182 182 GLY N N 15 0.942 0.013 . . . . . . . . . . . . . . . . . . . . 178 GLY N 52154 1 164 . 1 1 183 183 SER N N 15 0.903 0.013 . . . . . . . . . . . . . . . . . . . . 179 SER N 52154 1 165 . 1 1 184 184 SER N N 15 0.92 0.013 . . . . . . . . . . . . . . . . . . . . 180 SER N 52154 1 166 . 1 1 185 185 ASN N N 15 0.894 0.012 . . . . . . . . . . . . . . . . . . . . 181 ASN N 52154 1 167 . 1 1 186 186 VAL N N 15 0.898 0.012 . . . . . . . . . . . . . . . . . . . . 182 VAL N 52154 1 168 . 1 1 188 188 VAL N N 15 0.947 0.014 . . . . . . . . . . . . . . . . . . . . 184 VAL N 52154 1 169 . 1 1 189 189 TRP N N 15 0.944 0.013 . . . . . . . . . . . . . . . . . . . . 185 TRP N 52154 1 stop_ save_