data_52155 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52155 _Entry.Title ; Endo-b-1,4-xylanase (Xylanase A) D11F/R122D double mutant 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 . E. . 0009-0000-9737-1008 52155 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 52155 heteronucl_T1_relaxation 1 52155 heteronucl_T1rho_relaxation 1 52155 order_parameters 1 52155 theoretical_heteronucl_T2_relaxation 1 52155 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 160 52155 'T1rho relaxation values' 160 52155 'T2 relaxation values' 160 52155 'heteronuclear NOE values' 158 52155 'order parameters' 155 52155 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' 52155 1 . . 2023-10-18 2023-09-28 original author 'original release' 52155 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' 52155 BMRB 52153 'H, N, Ca, and Cb peak assignments for D11F/R122D double mutant Xylanase A' 52155 BMRB 52154 'order parameters and relaxation data for wild type Xylanase A' 52155 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52155 _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. . . 52155 1 2 Nicholas Wells . . . . 52155 1 3 Bakar Hassan B. A. . . 52155 1 4 Joshua Dudley J. A. . . 52155 1 5 Kylie Walters K. J. . . 52155 1 6 Dmitry Korzhnev D. M. . . 52155 1 7 James Aramini J. M. . . 52155 1 8 Colin Smith C. A. . . 52155 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52155 _Assembly.ID 1 _Assembly.Name 'Xylanase A, D11F/R122D' _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, D11F/R122D' 1 $entity_1 . . yes native no no . . . 52155 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52155 _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 ; GSHMASTDYWQNWTFGGGIV NAVNGSGGNYSVNWSNTGNF VVGKGWTTGSPFRTINYNAG VWAPNGNGYLTLYGWTRSPL IEYYVVDSWGTYRPTGTYKG TVKSDGGTYDIYTTTRYNAP SIDGDDTTFTQYWSVRQSKR PTGSNATITFSNHVNAWKSH GMNLGSNWAYQVMATEGYQS SGSSNVTVW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'D11F and R122D' _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 'Endolytically hydrolyzes xylan at a slower rate than WT' 52155 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 . 52155 1 2 -2 SER . 52155 1 3 -1 HIS . 52155 1 4 0 MET . 52155 1 5 1 ALA . 52155 1 6 2 SER . 52155 1 7 3 THR . 52155 1 8 4 ASP . 52155 1 9 5 TYR . 52155 1 10 6 TRP . 52155 1 11 7 GLN . 52155 1 12 8 ASN . 52155 1 13 9 TRP . 52155 1 14 10 THR . 52155 1 15 11 PHE . 52155 1 16 12 GLY . 52155 1 17 13 GLY . 52155 1 18 14 GLY . 52155 1 19 15 ILE . 52155 1 20 16 VAL . 52155 1 21 17 ASN . 52155 1 22 18 ALA . 52155 1 23 19 VAL . 52155 1 24 20 ASN . 52155 1 25 21 GLY . 52155 1 26 22 SER . 52155 1 27 23 GLY . 52155 1 28 24 GLY . 52155 1 29 25 ASN . 52155 1 30 26 TYR . 52155 1 31 27 SER . 52155 1 32 28 VAL . 52155 1 33 29 ASN . 52155 1 34 30 TRP . 52155 1 35 31 SER . 52155 1 36 32 ASN . 52155 1 37 33 THR . 52155 1 38 34 GLY . 52155 1 39 35 ASN . 52155 1 40 36 PHE . 52155 1 41 37 VAL . 52155 1 42 38 VAL . 52155 1 43 39 GLY . 52155 1 44 40 LYS . 52155 1 45 41 GLY . 52155 1 46 42 TRP . 52155 1 47 43 THR . 52155 1 48 44 THR . 52155 1 49 45 GLY . 52155 1 50 46 SER . 52155 1 51 47 PRO . 52155 1 52 48 PHE . 52155 1 53 49 ARG . 52155 1 54 50 THR . 52155 1 55 51 ILE . 52155 1 56 52 ASN . 52155 1 57 53 TYR . 52155 1 58 54 ASN . 52155 1 59 55 ALA . 52155 1 60 56 GLY . 52155 1 61 57 VAL . 52155 1 62 58 TRP . 52155 1 63 59 ALA . 52155 1 64 60 PRO . 52155 1 65 61 ASN . 52155 1 66 62 GLY . 52155 1 67 63 ASN . 52155 1 68 64 GLY . 52155 1 69 65 TYR . 52155 1 70 66 LEU . 52155 1 71 67 THR . 52155 1 72 68 LEU . 52155 1 73 69 TYR . 52155 1 74 70 GLY . 52155 1 75 71 TRP . 52155 1 76 72 THR . 52155 1 77 73 ARG . 52155 1 78 74 SER . 52155 1 79 75 PRO . 52155 1 80 76 LEU . 52155 1 81 77 ILE . 52155 1 82 78 GLU . 52155 1 83 79 TYR . 52155 1 84 80 TYR . 52155 1 85 81 VAL . 52155 1 86 82 VAL . 52155 1 87 83 ASP . 52155 1 88 84 SER . 52155 1 89 85 TRP . 52155 1 90 86 GLY . 52155 1 91 87 THR . 52155 1 92 88 TYR . 52155 1 93 89 ARG . 52155 1 94 90 PRO . 52155 1 95 91 THR . 52155 1 96 92 GLY . 52155 1 97 93 THR . 52155 1 98 94 TYR . 52155 1 99 95 LYS . 52155 1 100 96 GLY . 52155 1 101 97 THR . 52155 1 102 98 VAL . 52155 1 103 99 LYS . 52155 1 104 100 SER . 52155 1 105 101 ASP . 52155 1 106 102 GLY . 52155 1 107 103 GLY . 52155 1 108 104 THR . 52155 1 109 105 TYR . 52155 1 110 106 ASP . 52155 1 111 107 ILE . 52155 1 112 108 TYR . 52155 1 113 109 THR . 52155 1 114 110 THR . 52155 1 115 111 THR . 52155 1 116 112 ARG . 52155 1 117 113 TYR . 52155 1 118 114 ASN . 52155 1 119 115 ALA . 52155 1 120 116 PRO . 52155 1 121 117 SER . 52155 1 122 118 ILE . 52155 1 123 119 ASP . 52155 1 124 120 GLY . 52155 1 125 121 ASP . 52155 1 126 122 ASP . 52155 1 127 123 THR . 52155 1 128 124 THR . 52155 1 129 125 PHE . 52155 1 130 126 THR . 52155 1 131 127 GLN . 52155 1 132 128 TYR . 52155 1 133 129 TRP . 52155 1 134 130 SER . 52155 1 135 131 VAL . 52155 1 136 132 ARG . 52155 1 137 133 GLN . 52155 1 138 134 SER . 52155 1 139 135 LYS . 52155 1 140 136 ARG . 52155 1 141 137 PRO . 52155 1 142 138 THR . 52155 1 143 139 GLY . 52155 1 144 140 SER . 52155 1 145 141 ASN . 52155 1 146 142 ALA . 52155 1 147 143 THR . 52155 1 148 144 ILE . 52155 1 149 145 THR . 52155 1 150 146 PHE . 52155 1 151 147 SER . 52155 1 152 148 ASN . 52155 1 153 149 HIS . 52155 1 154 150 VAL . 52155 1 155 151 ASN . 52155 1 156 152 ALA . 52155 1 157 153 TRP . 52155 1 158 154 LYS . 52155 1 159 155 SER . 52155 1 160 156 HIS . 52155 1 161 157 GLY . 52155 1 162 158 MET . 52155 1 163 159 ASN . 52155 1 164 160 LEU . 52155 1 165 161 GLY . 52155 1 166 162 SER . 52155 1 167 163 ASN . 52155 1 168 164 TRP . 52155 1 169 165 ALA . 52155 1 170 166 TYR . 52155 1 171 167 GLN . 52155 1 172 168 VAL . 52155 1 173 169 MET . 52155 1 174 170 ALA . 52155 1 175 171 THR . 52155 1 176 172 GLU . 52155 1 177 173 GLY . 52155 1 178 174 TYR . 52155 1 179 175 GLN . 52155 1 180 176 SER . 52155 1 181 177 SER . 52155 1 182 178 GLY . 52155 1 183 179 SER . 52155 1 184 180 SER . 52155 1 185 181 ASN . 52155 1 186 182 VAL . 52155 1 187 183 THR . 52155 1 188 184 VAL . 52155 1 189 185 TRP . 52155 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 52155 1 . SER 2 2 52155 1 . HIS 3 3 52155 1 . MET 4 4 52155 1 . ALA 5 5 52155 1 . SER 6 6 52155 1 . THR 7 7 52155 1 . ASP 8 8 52155 1 . TYR 9 9 52155 1 . TRP 10 10 52155 1 . GLN 11 11 52155 1 . ASN 12 12 52155 1 . TRP 13 13 52155 1 . THR 14 14 52155 1 . PHE 15 15 52155 1 . GLY 16 16 52155 1 . GLY 17 17 52155 1 . GLY 18 18 52155 1 . ILE 19 19 52155 1 . VAL 20 20 52155 1 . ASN 21 21 52155 1 . ALA 22 22 52155 1 . VAL 23 23 52155 1 . ASN 24 24 52155 1 . GLY 25 25 52155 1 . SER 26 26 52155 1 . GLY 27 27 52155 1 . GLY 28 28 52155 1 . ASN 29 29 52155 1 . TYR 30 30 52155 1 . SER 31 31 52155 1 . VAL 32 32 52155 1 . ASN 33 33 52155 1 . TRP 34 34 52155 1 . SER 35 35 52155 1 . ASN 36 36 52155 1 . THR 37 37 52155 1 . GLY 38 38 52155 1 . ASN 39 39 52155 1 . PHE 40 40 52155 1 . VAL 41 41 52155 1 . VAL 42 42 52155 1 . GLY 43 43 52155 1 . LYS 44 44 52155 1 . GLY 45 45 52155 1 . TRP 46 46 52155 1 . THR 47 47 52155 1 . THR 48 48 52155 1 . GLY 49 49 52155 1 . SER 50 50 52155 1 . PRO 51 51 52155 1 . PHE 52 52 52155 1 . ARG 53 53 52155 1 . THR 54 54 52155 1 . ILE 55 55 52155 1 . ASN 56 56 52155 1 . TYR 57 57 52155 1 . ASN 58 58 52155 1 . ALA 59 59 52155 1 . GLY 60 60 52155 1 . VAL 61 61 52155 1 . TRP 62 62 52155 1 . ALA 63 63 52155 1 . PRO 64 64 52155 1 . ASN 65 65 52155 1 . GLY 66 66 52155 1 . ASN 67 67 52155 1 . GLY 68 68 52155 1 . TYR 69 69 52155 1 . LEU 70 70 52155 1 . THR 71 71 52155 1 . LEU 72 72 52155 1 . TYR 73 73 52155 1 . GLY 74 74 52155 1 . TRP 75 75 52155 1 . THR 76 76 52155 1 . ARG 77 77 52155 1 . SER 78 78 52155 1 . PRO 79 79 52155 1 . LEU 80 80 52155 1 . ILE 81 81 52155 1 . GLU 82 82 52155 1 . TYR 83 83 52155 1 . TYR 84 84 52155 1 . VAL 85 85 52155 1 . VAL 86 86 52155 1 . ASP 87 87 52155 1 . SER 88 88 52155 1 . TRP 89 89 52155 1 . GLY 90 90 52155 1 . THR 91 91 52155 1 . TYR 92 92 52155 1 . ARG 93 93 52155 1 . PRO 94 94 52155 1 . THR 95 95 52155 1 . GLY 96 96 52155 1 . THR 97 97 52155 1 . TYR 98 98 52155 1 . LYS 99 99 52155 1 . GLY 100 100 52155 1 . THR 101 101 52155 1 . VAL 102 102 52155 1 . LYS 103 103 52155 1 . SER 104 104 52155 1 . ASP 105 105 52155 1 . GLY 106 106 52155 1 . GLY 107 107 52155 1 . THR 108 108 52155 1 . TYR 109 109 52155 1 . ASP 110 110 52155 1 . ILE 111 111 52155 1 . TYR 112 112 52155 1 . THR 113 113 52155 1 . THR 114 114 52155 1 . THR 115 115 52155 1 . ARG 116 116 52155 1 . TYR 117 117 52155 1 . ASN 118 118 52155 1 . ALA 119 119 52155 1 . PRO 120 120 52155 1 . SER 121 121 52155 1 . ILE 122 122 52155 1 . ASP 123 123 52155 1 . GLY 124 124 52155 1 . ASP 125 125 52155 1 . ASP 126 126 52155 1 . THR 127 127 52155 1 . THR 128 128 52155 1 . PHE 129 129 52155 1 . THR 130 130 52155 1 . GLN 131 131 52155 1 . TYR 132 132 52155 1 . TRP 133 133 52155 1 . SER 134 134 52155 1 . VAL 135 135 52155 1 . ARG 136 136 52155 1 . GLN 137 137 52155 1 . SER 138 138 52155 1 . LYS 139 139 52155 1 . ARG 140 140 52155 1 . PRO 141 141 52155 1 . THR 142 142 52155 1 . GLY 143 143 52155 1 . SER 144 144 52155 1 . ASN 145 145 52155 1 . ALA 146 146 52155 1 . THR 147 147 52155 1 . ILE 148 148 52155 1 . THR 149 149 52155 1 . PHE 150 150 52155 1 . SER 151 151 52155 1 . ASN 152 152 52155 1 . HIS 153 153 52155 1 . VAL 154 154 52155 1 . ASN 155 155 52155 1 . ALA 156 156 52155 1 . TRP 157 157 52155 1 . LYS 158 158 52155 1 . SER 159 159 52155 1 . HIS 160 160 52155 1 . GLY 161 161 52155 1 . MET 162 162 52155 1 . ASN 163 163 52155 1 . LEU 164 164 52155 1 . GLY 165 165 52155 1 . SER 166 166 52155 1 . ASN 167 167 52155 1 . TRP 168 168 52155 1 . ALA 169 169 52155 1 . TYR 170 170 52155 1 . GLN 171 171 52155 1 . VAL 172 172 52155 1 . MET 173 173 52155 1 . ALA 174 174 52155 1 . THR 175 175 52155 1 . GLU 176 176 52155 1 . GLY 177 177 52155 1 . TYR 178 178 52155 1 . GLN 179 179 52155 1 . SER 180 180 52155 1 . SER 181 181 52155 1 . GLY 182 182 52155 1 . SER 183 183 52155 1 . SER 184 184 52155 1 . ASN 185 185 52155 1 . VAL 186 186 52155 1 . THR 187 187 52155 1 . VAL 188 188 52155 1 . TRP 189 189 52155 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 52155 _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 . . . . . . . . . . . . . 52155 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 52155 _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 . . . 52155 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52155 _Sample.ID 1 _Sample.Name 'XylA D11F/R122D' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.18 mM in 25 mM acetate buffer, pH 5.7, 50 mM NaCl, 10% D2O, 0.03% sodium azide' _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 'XylA D11F/R122D' '[U-100% 15N]' . . 1 $entity_1 . . 0.18 . . mM . . . . 52155 1 2 'sodium acetate' 'natural abundance' . . . . . . 25 . . mM . . . . 52155 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52155 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 52155 1 5 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 52155 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 52155 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'XylA D11F/R122D' _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 52155 1 pH 5.7 . pH 52155 1 pressure 1 . atm 52155 1 temperature 303.82 . K 52155 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52155 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52155 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52155 _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 . 52155 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52155 _Software.ID 3 _Software.Type . _Software.Name FitNMR _Software.Version 0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52155 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52155 _Software.ID 4 _Software.Type . _Software.Name FASTModelFree _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52155 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 52155 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent 800 MHz' _NMR_spectrometer.Details '5 mm HCN salt-tolerant inverse cold probe with z-axis gradients' _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 52155 _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 . . . . . . . . . . . . . . . . . 52155 1 2 '2D 1H-15N T1rho' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52155 1 3 '2D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52155 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52155 _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 52155 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'D11F/R122D 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 5000 _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' . . . 52155 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 . . 52155 1 2 $software_2 . . 52155 1 3 $software_3 . . 52155 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 0.20089696 0.03 . . . 1 ALA N . 1 ALA H 52155 1 2 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 0.40835534 0.03 . . . 2 SER N . 2 SER H 52155 1 3 . 1 1 7 7 THR N N 15 . 1 1 7 7 THR H H 1 0.495049653 0.03 . . . 3 THR N . 3 THR H 52155 1 4 . 1 1 8 8 ASP N N 15 . 1 1 8 8 ASP H H 1 0.647846023 0.030966311 . . . 4 ASP N . 4 ASP H 52155 1 5 . 1 1 9 9 TYR N N 15 . 1 1 9 9 TYR H H 1 0.878251083 0.054814077 . . . 5 TYR N . 5 TYR H 52155 1 6 . 1 1 10 10 TRP N N 15 . 1 1 10 10 TRP H H 1 0.802634286 0.047550375 . . . 6 TRP N . 6 TRP H 52155 1 7 . 1 1 11 11 GLN N N 15 . 1 1 11 11 GLN H H 1 0.97176948 0.07067939 . . . 7 GLN N . 7 GLN H 52155 1 8 . 1 1 12 12 ASN N N 15 . 1 1 12 12 ASN H H 1 0.857181332 0.05618118 . . . 8 ASN N . 8 ASN H 52155 1 9 . 1 1 13 13 TRP N N 15 . 1 1 13 13 TRP H H 1 0.813576772 0.03417439 . . . 9 TRP N . 9 TRP H 52155 1 10 . 1 1 21 21 ASN N N 15 . 1 1 21 21 ASN H H 1 0.787609114 0.460460717 . . . 17 ASN N . 17 ASN H 52155 1 11 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 1.059073205 0.117198186 . . . 18 ALA N . 18 ALA H 52155 1 12 . 1 1 23 23 VAL N N 15 . 1 1 23 23 VAL H H 1 0.741639057 0.044725275 . . . 19 VAL N . 19 VAL H 52155 1 13 . 1 1 24 24 ASN N N 15 . 1 1 24 24 ASN H H 1 0.687139853 0.03 . . . 20 ASN N . 20 ASN H 52155 1 14 . 1 1 25 25 GLY N N 15 . 1 1 25 25 GLY H H 1 0.822623413 0.072384479 . . . 21 GLY N . 21 GLY H 52155 1 15 . 1 1 26 26 SER N N 15 . 1 1 26 26 SER H H 1 0.802060441 0.03 . . . 22 SER N . 22 SER H 52155 1 16 . 1 1 27 27 GLY N N 15 . 1 1 27 27 GLY H H 1 0.773212877 0.069730147 . . . 23 GLY N . 23 GLY H 52155 1 17 . 1 1 28 28 GLY N N 15 . 1 1 28 28 GLY H H 1 0.678623293 0.246227795 . . . 24 GLY N . 24 GLY H 52155 1 18 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.773169395 0.030983996 . . . 25 ASN N . 25 ASN H 52155 1 19 . 1 1 30 30 TYR N N 15 . 1 1 30 30 TYR H H 1 0.811784514 0.036828131 . . . 26 TYR N . 26 TYR H 52155 1 20 . 1 1 31 31 SER N N 15 . 1 1 31 31 SER H H 1 0.764542452 0.046214991 . . . 27 SER N . 27 SER H 52155 1 21 . 1 1 32 32 VAL N N 15 . 1 1 32 32 VAL H H 1 0.894199945 0.062778593 . . . 28 VAL N . 28 VAL H 52155 1 22 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 1.082091812 0.099016014 . . . 29 ASN N . 29 ASN H 52155 1 23 . 1 1 41 41 VAL N N 15 . 1 1 41 41 VAL H H 1 0.829522074 0.044818429 . . . 37 VAL N . 37 VAL H 52155 1 24 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.809154575 0.059301637 . . . 38 VAL N . 38 VAL H 52155 1 25 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 1.06909388 0.070595385 . . . 39 GLY N . 39 GLY H 52155 1 26 . 1 1 44 44 LYS N N 15 . 1 1 44 44 LYS H H 1 0.659699135 0.03 . . . 40 LYS N . 40 LYS H 52155 1 27 . 1 1 45 45 GLY N N 15 . 1 1 45 45 GLY H H 1 0.772352735 0.043137326 . . . 41 GLY N . 41 GLY H 52155 1 28 . 1 1 46 46 TRP N N 15 . 1 1 46 46 TRP H H 1 0.883384873 0.648992308 . . . 42 TRP N . 42 TRP H 52155 1 29 . 1 1 47 47 THR N N 15 . 1 1 47 47 THR H H 1 0.763602675 0.043483028 . . . 43 THR N . 43 THR H 52155 1 30 . 1 1 48 48 THR N N 15 . 1 1 48 48 THR H H 1 0.827380593 0.043670062 . . . 44 THR N . 44 THR H 52155 1 31 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.794882024 0.046268127 . . . 45 GLY N . 45 GLY H 52155 1 32 . 1 1 50 50 SER N N 15 . 1 1 50 50 SER H H 1 0.817059075 0.058437681 . . . 46 SER N . 46 SER H 52155 1 33 . 1 1 52 52 PHE N N 15 . 1 1 52 52 PHE H H 1 0.775894803 0.034415315 . . . 48 PHE N . 48 PHE H 52155 1 34 . 1 1 53 53 ARG N N 15 . 1 1 53 53 ARG H H 1 0.875829847 0.043586957 . . . 49 ARG N . 49 ARG H 52155 1 35 . 1 1 54 54 THR N N 15 . 1 1 54 54 THR H H 1 0.838160683 0.087745801 . . . 50 THR N . 50 THR H 52155 1 36 . 1 1 55 55 ILE N N 15 . 1 1 55 55 ILE H H 1 0.863775139 0.065119575 . . . 51 ILE N . 51 ILE H 52155 1 37 . 1 1 56 56 ASN N N 15 . 1 1 56 56 ASN H H 1 0.888221845 0.064817062 . . . 52 ASN N . 52 ASN H 52155 1 38 . 1 1 57 57 TYR N N 15 . 1 1 57 57 TYR H H 1 0.721898919 0.033206299 . . . 53 TYR N . 53 TYR H 52155 1 39 . 1 1 58 58 ASN N N 15 . 1 1 58 58 ASN H H 1 0.883011336 0.050258654 . . . 54 ASN N . 54 ASN H 52155 1 40 . 1 1 59 59 ALA N N 15 . 1 1 59 59 ALA H H 1 0.769285407 0.055429906 . . . 55 ALA N . 55 ALA H 52155 1 41 . 1 1 60 60 GLY N N 15 . 1 1 60 60 GLY H H 1 0.678264039 0.03 . . . 56 GLY N . 56 GLY H 52155 1 42 . 1 1 61 61 VAL N N 15 . 1 1 61 61 VAL H H 1 0.622948263 0.033905734 . . . 57 VAL N . 57 VAL H 52155 1 43 . 1 1 62 62 TRP N N 15 . 1 1 62 62 TRP H H 1 0.868970072 0.044861551 . . . 58 TRP N . 58 TRP H 52155 1 44 . 1 1 63 63 ALA N N 15 . 1 1 63 63 ALA H H 1 0.859375725 0.050951159 . . . 59 ALA N . 59 ALA H 52155 1 45 . 1 1 65 65 ASN N N 15 . 1 1 65 65 ASN H H 1 0.789036661 0.056464418 . . . 61 ASN N . 61 ASN H 52155 1 46 . 1 1 66 66 GLY N N 15 . 1 1 66 66 GLY H H 1 0.594289976 0.03 . . . 62 GLY N . 62 GLY H 52155 1 47 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.826251109 0.058085152 . . . 63 ASN N . 63 ASN H 52155 1 48 . 1 1 68 68 GLY N N 15 . 1 1 68 68 GLY H H 1 0.68796959 0.041050418 . . . 64 GLY N . 64 GLY H 52155 1 49 . 1 1 69 69 TYR N N 15 . 1 1 69 69 TYR H H 1 0.948776778 0.082876129 . . . 65 TYR N . 65 TYR H 52155 1 50 . 1 1 70 70 LEU N N 15 . 1 1 70 70 LEU H H 1 0.863933317 0.049979269 . . . 66 LEU N . 66 LEU H 52155 1 51 . 1 1 71 71 THR N N 15 . 1 1 71 71 THR H H 1 0.721101697 0.037127034 . . . 67 THR N . 67 THR H 52155 1 52 . 1 1 72 72 LEU N N 15 . 1 1 72 72 LEU H H 1 0.85779926 0.056486223 . . . 68 LEU N . 68 LEU H 52155 1 53 . 1 1 73 73 TYR N N 15 . 1 1 73 73 TYR H H 1 0.696047708 0.042244234 . . . 69 TYR N . 69 TYR H 52155 1 54 . 1 1 74 74 GLY N N 15 . 1 1 74 74 GLY H H 1 0.809404891 0.034475858 . . . 70 GLY N . 70 GLY H 52155 1 55 . 1 1 75 75 TRP N N 15 . 1 1 75 75 TRP H H 1 0.938942258 0.05675624 . . . 71 TRP N . 71 TRP H 52155 1 56 . 1 1 76 76 THR N N 15 . 1 1 76 76 THR H H 1 0.930590642 0.058127342 . . . 72 THR N . 72 THR H 52155 1 57 . 1 1 77 77 ARG N N 15 . 1 1 77 77 ARG H H 1 0.666208512 0.037854666 . . . 73 ARG N . 73 ARG H 52155 1 58 . 1 1 78 78 SER N N 15 . 1 1 78 78 SER H H 1 0.691711849 0.056963707 . . . 74 SER N . 74 SER H 52155 1 59 . 1 1 80 80 LEU N N 15 . 1 1 80 80 LEU H H 1 0.689509799 0.031688008 . . . 76 LEU N . 76 LEU H 52155 1 60 . 1 1 81 81 ILE N N 15 . 1 1 81 81 ILE H H 1 0.682309275 0.038264871 . . . 77 ILE N . 77 ILE H 52155 1 61 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.798852548 0.056036843 . . . 78 GLU N . 78 GLU H 52155 1 62 . 1 1 83 83 TYR N N 15 . 1 1 83 83 TYR H H 1 0.834950213 0.052716056 . . . 79 TYR N . 79 TYR H 52155 1 63 . 1 1 84 84 TYR N N 15 . 1 1 84 84 TYR H H 1 1.070595459 0.110125283 . . . 80 TYR N . 80 TYR H 52155 1 64 . 1 1 85 85 VAL N N 15 . 1 1 85 85 VAL H H 1 0.753512836 0.100277891 . . . 81 VAL N . 81 VAL H 52155 1 65 . 1 1 86 86 VAL N N 15 . 1 1 86 86 VAL H H 1 0.864174591 0.047549333 . . . 82 VAL N . 82 VAL H 52155 1 66 . 1 1 87 87 ASP N N 15 . 1 1 87 87 ASP H H 1 0.776234324 0.04960128 . . . 83 ASP N . 83 ASP H 52155 1 67 . 1 1 88 88 SER N N 15 . 1 1 88 88 SER H H 1 0.892091414 0.075251792 . . . 84 SER N . 84 SER H 52155 1 68 . 1 1 89 89 TRP N N 15 . 1 1 89 89 TRP H H 1 0.79092355 0.03713566 . . . 85 TRP N . 85 TRP H 52155 1 69 . 1 1 90 90 GLY N N 15 . 1 1 90 90 GLY H H 1 0.760647618 0.064497822 . . . 86 GLY N . 86 GLY H 52155 1 70 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.874174001 0.051814493 . . . 87 THR N . 87 THR H 52155 1 71 . 1 1 92 92 TYR N N 15 . 1 1 92 92 TYR H H 1 0.720851604 0.038532542 . . . 88 TYR N . 88 TYR H 52155 1 72 . 1 1 93 93 ARG N N 15 . 1 1 93 93 ARG H H 1 0.887653344 0.063210061 . . . 89 ARG N . 89 ARG H 52155 1 73 . 1 1 95 95 THR N N 15 . 1 1 95 95 THR H H 1 0.917410006 0.078221547 . . . 91 THR N . 91 THR H 52155 1 74 . 1 1 96 96 GLY N N 15 . 1 1 96 96 GLY H H 1 0.77694149 0.052410605 . . . 92 GLY N . 92 GLY H 52155 1 75 . 1 1 97 97 THR N N 15 . 1 1 97 97 THR H H 1 0.704230484 0.046490731 . . . 93 THR N . 93 THR H 52155 1 76 . 1 1 98 98 TYR N N 15 . 1 1 98 98 TYR H H 1 0.788526059 0.067331828 . . . 94 TYR N . 94 TYR H 52155 1 77 . 1 1 99 99 LYS N N 15 . 1 1 99 99 LYS H H 1 0.824685519 0.070804745 . . . 95 LYS N . 95 LYS H 52155 1 78 . 1 1 100 100 GLY N N 15 . 1 1 100 100 GLY H H 1 0.707583778 0.047775881 . . . 96 GLY N . 96 GLY H 52155 1 79 . 1 1 101 101 THR N N 15 . 1 1 101 101 THR H H 1 0.851354494 0.047358354 . . . 97 THR N . 97 THR H 52155 1 80 . 1 1 102 102 VAL N N 15 . 1 1 102 102 VAL H H 1 0.785959755 0.031387481 . . . 98 VAL N . 98 VAL H 52155 1 81 . 1 1 103 103 LYS N N 15 . 1 1 103 103 LYS H H 1 0.873326091 0.058339738 . . . 99 LYS N . 99 LYS H 52155 1 82 . 1 1 104 104 SER N N 15 . 1 1 104 104 SER H H 1 0.851933292 0.048299104 . . . 100 SER N . 100 SER H 52155 1 83 . 1 1 105 105 ASP N N 15 . 1 1 105 105 ASP H H 1 0.871439973 0.093050592 . . . 101 ASP N . 101 ASP H 52155 1 84 . 1 1 106 106 GLY N N 15 . 1 1 106 106 GLY H H 1 0.805687178 0.176734716 . . . 102 GLY N . 102 GLY H 52155 1 85 . 1 1 107 107 GLY N N 15 . 1 1 107 107 GLY H H 1 0.75647913 0.033056738 . . . 103 GLY N . 103 GLY H 52155 1 86 . 1 1 108 108 THR N N 15 . 1 1 108 108 THR H H 1 0.701050675 0.03 . . . 104 THR N . 104 THR H 52155 1 87 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.865053621 0.049110126 . . . 105 TYR N . 105 TYR H 52155 1 88 . 1 1 110 110 ASP N N 15 . 1 1 110 110 ASP H H 1 0.890171736 0.048577249 . . . 106 ASP N . 106 ASP H 52155 1 89 . 1 1 111 111 ILE N N 15 . 1 1 111 111 ILE H H 1 1.044065438 0.075522966 . . . 107 ILE N . 107 ILE H 52155 1 90 . 1 1 112 112 TYR N N 15 . 1 1 112 112 TYR H H 1 0.739624645 0.054982431 . . . 108 TYR N . 108 TYR H 52155 1 91 . 1 1 113 113 THR N N 15 . 1 1 113 113 THR H H 1 0.619453595 0.032031901 . . . 109 THR N . 109 THR H 52155 1 92 . 1 1 114 114 THR N N 15 . 1 1 114 114 THR H H 1 0.810163586 0.0515872 . . . 110 THR N . 110 THR H 52155 1 93 . 1 1 115 115 THR N N 15 . 1 1 115 115 THR H H 1 0.805697552 0.038511098 . . . 111 THR N . 111 THR H 52155 1 94 . 1 1 116 116 ARG N N 15 . 1 1 116 116 ARG H H 1 0.688336603 0.035948303 . . . 112 ARG N . 112 ARG H 52155 1 95 . 1 1 117 117 TYR N N 15 . 1 1 117 117 TYR H H 1 0.821554121 0.054124561 . . . 113 TYR N . 113 TYR H 52155 1 96 . 1 1 118 118 ASN N N 15 . 1 1 118 118 ASN H H 1 0.706796376 0.059928158 . . . 114 ASN N . 114 ASN H 52155 1 97 . 1 1 119 119 ALA N N 15 . 1 1 119 119 ALA H H 1 0.852378453 0.057664295 . . . 115 ALA N . 115 ALA H 52155 1 98 . 1 1 121 121 SER N N 15 . 1 1 121 121 SER H H 1 0.778831432 0.078414942 . . . 117 SER N . 117 SER H 52155 1 99 . 1 1 123 123 ASP N N 15 . 1 1 123 123 ASP H H 1 0.764897136 0.044954309 . . . 119 ASP N . 119 ASP H 52155 1 100 . 1 1 124 124 GLY N N 15 . 1 1 124 124 GLY H H 1 0.759885273 0.03 . . . 120 GLY N . 120 GLY H 52155 1 101 . 1 1 125 125 ASP N N 15 . 1 1 125 125 ASP H H 1 0.883689272 0.051185872 . . . 121 ASP N . 121 ASP H 52155 1 102 . 1 1 126 126 ASP N N 15 . 1 1 126 126 ASP H H 1 0.807562946 0.038580382 . . . 122 ASP N . 122 ASP H 52155 1 103 . 1 1 127 127 THR N N 15 . 1 1 127 127 THR H H 1 0.787837816 0.048767916 . . . 123 THR N . 123 THR H 52155 1 104 . 1 1 128 128 THR N N 15 . 1 1 128 128 THR H H 1 0.761733212 0.043753865 . . . 124 THR N . 124 THR H 52155 1 105 . 1 1 129 129 PHE N N 15 . 1 1 129 129 PHE H H 1 0.645634477 0.030782139 . . . 125 PHE N . 125 PHE H 52155 1 106 . 1 1 130 130 THR N N 15 . 1 1 130 130 THR H H 1 0.739624268 0.044736914 . . . 126 THR N . 126 THR H 52155 1 107 . 1 1 131 131 GLN N N 15 . 1 1 131 131 GLN H H 1 0.763480446 0.036118479 . . . 127 GLN N . 127 GLN H 52155 1 108 . 1 1 132 132 TYR N N 15 . 1 1 132 132 TYR H H 1 0.76219823 0.047793754 . . . 128 TYR N . 128 TYR H 52155 1 109 . 1 1 133 133 TRP N N 15 . 1 1 133 133 TRP H H 1 0.68940641 0.032354385 . . . 129 TRP N . 129 TRP H 52155 1 110 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.699854412 0.035666785 . . . 130 SER N . 130 SER H 52155 1 111 . 1 1 135 135 VAL N N 15 . 1 1 135 135 VAL H H 1 0.746427777 0.054266315 . . . 131 VAL N . 131 VAL H 52155 1 112 . 1 1 136 136 ARG N N 15 . 1 1 136 136 ARG H H 1 0.885118785 0.110271232 . . . 132 ARG N . 132 ARG H 52155 1 113 . 1 1 137 137 GLN N N 15 . 1 1 137 137 GLN H H 1 0.868913085 0.086026086 . . . 133 GLN N . 133 GLN H 52155 1 114 . 1 1 138 138 SER N N 15 . 1 1 138 138 SER H H 1 0.809592654 0.036526345 . . . 134 SER N . 134 SER H 52155 1 115 . 1 1 139 139 LYS N N 15 . 1 1 139 139 LYS H H 1 0.981282766 0.065815296 . . . 135 LYS N . 135 LYS H 52155 1 116 . 1 1 140 140 ARG N N 15 . 1 1 140 140 ARG H H 1 0.949088479 0.068261454 . . . 136 ARG N . 136 ARG H 52155 1 117 . 1 1 142 142 THR N N 15 . 1 1 142 142 THR H H 1 0.858717547 0.054939636 . . . 138 THR N . 138 THR H 52155 1 118 . 1 1 143 143 GLY N N 15 . 1 1 143 143 GLY H H 1 0.761592434 0.059778093 . . . 139 GLY N . 139 GLY H 52155 1 119 . 1 1 144 144 SER N N 15 . 1 1 144 144 SER H H 1 0.800102065 0.035661333 . . . 140 SER N . 140 SER H 52155 1 120 . 1 1 145 145 ASN N N 15 . 1 1 145 145 ASN H H 1 0.89756096 0.095163408 . . . 141 ASN N . 141 ASN H 52155 1 121 . 1 1 146 146 ALA N N 15 . 1 1 146 146 ALA H H 1 0.830039924 0.057488355 . . . 142 ALA N . 142 ALA H 52155 1 122 . 1 1 147 147 THR N N 15 . 1 1 147 147 THR H H 1 0.774541926 0.03663369 . . . 143 THR N . 143 THR H 52155 1 123 . 1 1 148 148 ILE N N 15 . 1 1 148 148 ILE H H 1 0.831961813 0.048739517 . . . 144 ILE N . 144 ILE H 52155 1 124 . 1 1 149 149 THR N N 15 . 1 1 149 149 THR H H 1 0.772448768 0.045463851 . . . 145 THR N . 145 THR H 52155 1 125 . 1 1 150 150 PHE N N 15 . 1 1 150 150 PHE H H 1 0.790010915 0.056657888 . . . 146 PHE N . 146 PHE H 52155 1 126 . 1 1 151 151 SER N N 15 . 1 1 151 151 SER H H 1 0.879268312 0.041980091 . . . 147 SER N . 147 SER H 52155 1 127 . 1 1 152 152 ASN N N 15 . 1 1 152 152 ASN H H 1 0.802543949 0.03 . . . 148 ASN N . 148 ASN H 52155 1 128 . 1 1 153 153 HIS N N 15 . 1 1 153 153 HIS H H 1 0.832899653 0.042769906 . . . 149 HIS N . 149 HIS H 52155 1 129 . 1 1 154 154 VAL N N 15 . 1 1 154 154 VAL H H 1 0.779612498 0.0391474 . . . 150 VAL N . 150 VAL H 52155 1 130 . 1 1 155 155 ASN N N 15 . 1 1 155 155 ASN H H 1 0.983526417 0.060065863 . . . 151 ASN N . 151 ASN H 52155 1 131 . 1 1 156 156 ALA N N 15 . 1 1 156 156 ALA H H 1 0.970421705 0.053229684 . . . 152 ALA N . 152 ALA H 52155 1 132 . 1 1 157 157 TRP N N 15 . 1 1 157 157 TRP H H 1 0.881787095 0.036370575 . . . 153 TRP N . 153 TRP H 52155 1 133 . 1 1 158 158 LYS N N 15 . 1 1 158 158 LYS H H 1 0.838762818 0.046431675 . . . 154 LYS N . 154 LYS H 52155 1 134 . 1 1 159 159 SER N N 15 . 1 1 159 159 SER H H 1 0.958641616 0.048870226 . . . 155 SER N . 155 SER H 52155 1 135 . 1 1 160 160 HIS N N 15 . 1 1 160 160 HIS H H 1 0.88654693 0.049127672 . . . 156 HIS N . 156 HIS H 52155 1 136 . 1 1 161 161 GLY N N 15 . 1 1 161 161 GLY H H 1 0.900775914 0.046766092 . . . 157 GLY N . 157 GLY H 52155 1 137 . 1 1 162 162 MET N N 15 . 1 1 162 162 MET H H 1 0.896392573 0.043295283 . . . 158 MET N . 158 MET H 52155 1 138 . 1 1 163 163 ASN N N 15 . 1 1 163 163 ASN H H 1 0.723619738 0.05691506 . . . 159 ASN N . 159 ASN H 52155 1 139 . 1 1 164 164 LEU N N 15 . 1 1 164 164 LEU H H 1 0.758285537 0.059220278 . . . 160 LEU N . 160 LEU H 52155 1 140 . 1 1 165 165 GLY N N 15 . 1 1 165 165 GLY H H 1 0.799266252 0.048967561 . . . 161 GLY N . 161 GLY H 52155 1 141 . 1 1 166 166 SER N N 15 . 1 1 166 166 SER H H 1 0.798162915 0.041421182 . . . 162 SER N . 162 SER H 52155 1 142 . 1 1 167 167 ASN N N 15 . 1 1 167 167 ASN H H 1 0.919598586 0.055788234 . . . 163 ASN N . 163 ASN H 52155 1 143 . 1 1 168 168 TRP N N 15 . 1 1 168 168 TRP H H 1 0.79184507 0.074178184 . . . 164 TRP N . 164 TRP H 52155 1 144 . 1 1 169 169 ALA N N 15 . 1 1 169 169 ALA H H 1 0.985584436 0.062229924 . . . 165 ALA N . 165 ALA H 52155 1 145 . 1 1 170 170 TYR N N 15 . 1 1 170 170 TYR H H 1 0.746007532 0.047217489 . . . 166 TYR N . 166 TYR H 52155 1 146 . 1 1 171 171 GLN N N 15 . 1 1 171 171 GLN H H 1 0.993358869 0.094533969 . . . 167 GLN N . 167 GLN H 52155 1 147 . 1 1 172 172 VAL N N 15 . 1 1 172 172 VAL H H 1 0.863687071 0.056464809 . . . 168 VAL N . 168 VAL H 52155 1 148 . 1 1 173 173 MET N N 15 . 1 1 173 173 MET H H 1 0.778416996 0.048544831 . . . 169 MET N . 169 MET H 52155 1 149 . 1 1 174 174 ALA N N 15 . 1 1 174 174 ALA H H 1 0.8143367 0.060287475 . . . 170 ALA N . 170 ALA H 52155 1 150 . 1 1 175 175 THR N N 15 . 1 1 175 175 THR H H 1 0.79439095 0.057220345 . . . 171 THR N . 171 THR H 52155 1 151 . 1 1 176 176 GLU N N 15 . 1 1 176 176 GLU H H 1 0.973146344 0.095808979 . . . 172 GLU N . 172 GLU H 52155 1 152 . 1 1 183 183 SER N N 15 . 1 1 183 183 SER H H 1 0.912958967 0.068731669 . . . 179 SER N . 179 SER H 52155 1 153 . 1 1 184 184 SER N N 15 . 1 1 184 184 SER H H 1 0.951208145 0.084746669 . . . 180 SER N . 180 SER H 52155 1 154 . 1 1 185 185 ASN N N 15 . 1 1 185 185 ASN H H 1 0.716044949 0.044561543 . . . 181 ASN N . 181 ASN H 52155 1 155 . 1 1 186 186 VAL N N 15 . 1 1 186 186 VAL H H 1 0.773693182 0.034144943 . . . 182 VAL N . 182 VAL H 52155 1 156 . 1 1 187 187 THR N N 15 . 1 1 187 187 THR H H 1 0.826271889 0.054463885 . . . 183 THR N . 183 THR H 52155 1 157 . 1 1 188 188 VAL N N 15 . 1 1 188 188 VAL H H 1 0.793021313 0.057288831 . . . 184 VAL N . 184 VAL H 52155 1 158 . 1 1 189 189 TRP N N 15 . 1 1 189 189 TRP H H 1 0.782790949 0.043664198 . . . 185 TRP N . 185 TRP H 52155 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 52155 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'D11F/R122D 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' . . . 52155 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 . . 52155 1 2 $software_2 . . 52155 1 3 $software_3 . . 52155 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 1.367289512 0.03372 . . 1 ALA N 52155 1 2 . 1 1 6 6 SER N N 15 1.32292399 0.05118 . . 2 SER N 52155 1 3 . 1 1 7 7 THR N N 15 1.113085491 0.02226 . . 3 THR N 52155 1 4 . 1 1 8 8 ASP N N 15 0.961084077 0.05662 . . 4 ASP N 52155 1 5 . 1 1 9 9 TYR N N 15 1.075648799 0.02151 . . 5 TYR N 52155 1 6 . 1 1 10 10 TRP N N 15 0.971926823 0.03494 . . 6 TRP N 52155 1 7 . 1 1 11 11 GLN N N 15 0.892004095 0.14719 . . 7 GLN N 52155 1 8 . 1 1 12 12 ASN N N 15 0.980737465 0.01961 . . 8 ASN N 52155 1 9 . 1 1 13 13 TRP N N 15 0.895415189 0.05497 . . 9 TRP N 52155 1 10 . 1 1 21 21 ASN N N 15 0.968181668 0.28073 . . 17 ASN N 52155 1 11 . 1 1 22 22 ALA N N 15 1.03075908 0.05964 . . 18 ALA N 52155 1 12 . 1 1 23 23 VAL N N 15 0.947742852 0.02830 . . 19 VAL N 52155 1 13 . 1 1 24 24 ASN N N 15 0.969246284 0.02774 . . 20 ASN N 52155 1 14 . 1 1 25 25 GLY N N 15 0.96605011 0.02553 . . 21 GLY N 52155 1 15 . 1 1 26 26 SER N N 15 1.083427623 0.02167 . . 22 SER N 52155 1 16 . 1 1 27 27 GLY N N 15 1.260129388 0.06526 . . 23 GLY N 52155 1 17 . 1 1 28 28 GLY N N 15 1.011624228 0.13116 . . 24 GLY N 52155 1 18 . 1 1 29 29 ASN N N 15 1.075595943 0.03546 . . 25 ASN N 52155 1 19 . 1 1 30 30 TYR N N 15 1.012509927 0.02025 . . 26 TYR N 52155 1 20 . 1 1 31 31 SER N N 15 1.105465528 0.03687 . . 27 SER N 52155 1 21 . 1 1 32 32 VAL N N 15 0.961367332 0.03931 . . 28 VAL N 52155 1 22 . 1 1 33 33 ASN N N 15 0.996387171 0.01993 . . 29 ASN N 52155 1 23 . 1 1 41 41 VAL N N 15 1.023444142 0.02517 . . 37 VAL N 52155 1 24 . 1 1 42 42 VAL N N 15 1.06187414 0.04890 . . 38 VAL N 52155 1 25 . 1 1 43 43 GLY N N 15 1.009362132 0.02501 . . 39 GLY N 52155 1 26 . 1 1 44 44 LYS N N 15 0.989638463 0.02624 . . 40 LYS N 52155 1 27 . 1 1 45 45 GLY N N 15 1.054827653 0.03508 . . 41 GLY N 52155 1 28 . 1 1 46 46 TRP N N 15 1.066872227 0.06684 . . 42 TRP N 52155 1 29 . 1 1 47 47 THR N N 15 0.968822916 0.04237 . . 43 THR N 52155 1 30 . 1 1 48 48 THR N N 15 1.004752899 0.05577 . . 44 THR N 52155 1 31 . 1 1 49 49 GLY N N 15 0.919075953 0.03596 . . 45 GLY N 52155 1 32 . 1 1 50 50 SER N N 15 1.02094821 0.03314 . . 46 SER N 52155 1 33 . 1 1 52 52 PHE N N 15 0.926884108 0.03080 . . 48 PHE N 52155 1 34 . 1 1 53 53 ARG N N 15 0.962568963 0.03759 . . 49 ARG N 52155 1 35 . 1 1 54 54 THR N N 15 1.0193297 0.06741 . . 50 THR N 52155 1 36 . 1 1 55 55 ILE N N 15 1.018847378 0.04947 . . 51 ILE N 52155 1 37 . 1 1 56 56 ASN N N 15 1.031078874 0.03439 . . 52 ASN N 52155 1 38 . 1 1 57 57 TYR N N 15 1.084355627 0.03149 . . 53 TYR N 52155 1 39 . 1 1 58 58 ASN N N 15 0.999016214 0.02754 . . 54 ASN N 52155 1 40 . 1 1 59 59 ALA N N 15 0.964877741 0.03412 . . 55 ALA N 52155 1 41 . 1 1 60 60 GLY N N 15 0.971595208 0.02608 . . 56 GLY N 52155 1 42 . 1 1 61 61 VAL N N 15 1.044219255 0.03262 . . 57 VAL N 52155 1 43 . 1 1 62 62 TRP N N 15 1.049267209 0.04968 . . 58 TRP N 52155 1 44 . 1 1 63 63 ALA N N 15 1.045823818 0.03062 . . 59 ALA N 52155 1 45 . 1 1 65 65 ASN N N 15 0.955916811 0.02778 . . 61 ASN N 52155 1 46 . 1 1 66 66 GLY N N 15 0.981971153 0.02170 . . 62 GLY N 52155 1 47 . 1 1 67 67 ASN N N 15 1.034749664 0.05785 . . 63 ASN N 52155 1 48 . 1 1 68 68 GLY N N 15 1.051990348 0.04092 . . 64 GLY N 52155 1 49 . 1 1 69 69 TYR N N 15 0.987266112 0.05293 . . 65 TYR N 52155 1 50 . 1 1 70 70 LEU N N 15 1.0090116 0.03509 . . 66 LEU N 52155 1 51 . 1 1 71 71 THR N N 15 1.060171171 0.03209 . . 67 THR N 52155 1 52 . 1 1 72 72 LEU N N 15 1.169502521 0.04112 . . 68 LEU N 52155 1 53 . 1 1 73 73 TYR N N 15 1.029339066 0.04408 . . 69 TYR N 52155 1 54 . 1 1 74 74 GLY N N 15 1.04886988 0.03585 . . 70 GLY N 52155 1 55 . 1 1 75 75 TRP N N 15 1.041705051 0.04017 . . 71 TRP N 52155 1 56 . 1 1 76 76 THR N N 15 1.008143662 0.02417 . . 72 THR N 52155 1 57 . 1 1 77 77 ARG N N 15 0.951746937 0.03055 . . 73 ARG N 52155 1 58 . 1 1 78 78 SER N N 15 0.945394703 0.06392 . . 74 SER N 52155 1 59 . 1 1 80 80 LEU N N 15 0.949721031 0.01991 . . 76 LEU N 52155 1 60 . 1 1 81 81 ILE N N 15 1.012705167 0.02135 . . 77 ILE N 52155 1 61 . 1 1 82 82 GLU N N 15 1.04902294 0.03102 . . 78 GLU N 52155 1 62 . 1 1 83 83 TYR N N 15 1.089237059 0.03090 . . 79 TYR N 52155 1 63 . 1 1 84 84 TYR N N 15 0.997646408 0.03223 . . 80 TYR N 52155 1 64 . 1 1 85 85 VAL N N 15 0.977439032 0.05427 . . 81 VAL N 52155 1 65 . 1 1 86 86 VAL N N 15 1.00217626 0.03076 . . 82 VAL N 52155 1 66 . 1 1 87 87 ASP N N 15 1.022987651 0.03975 . . 83 ASP N 52155 1 67 . 1 1 88 88 SER N N 15 1.01759947 0.02035 . . 84 SER N 52155 1 68 . 1 1 89 89 TRP N N 15 1.00177992 0.03455 . . 85 TRP N 52155 1 69 . 1 1 90 90 GLY N N 15 0.989161498 0.07507 . . 86 GLY N 52155 1 70 . 1 1 91 91 THR N N 15 1.043235566 0.04673 . . 87 THR N 52155 1 71 . 1 1 92 92 TYR N N 15 0.95936082 0.04373 . . 88 TYR N 52155 1 72 . 1 1 93 93 ARG N N 15 1.12383904 0.02857 . . 89 ARG N 52155 1 73 . 1 1 95 95 THR N N 15 0.845568844 0.04312 . . 91 THR N 52155 1 74 . 1 1 96 96 GLY N N 15 0.786185997 0.03389 . . 92 GLY N 52155 1 75 . 1 1 97 97 THR N N 15 0.996106112 0.02297 . . 93 THR N 52155 1 76 . 1 1 98 98 TYR N N 15 1.009512991 0.05017 . . 94 TYR N 52155 1 77 . 1 1 99 99 LYS N N 15 0.931823314 0.03965 . . 95 LYS N 52155 1 78 . 1 1 100 100 GLY N N 15 0.915490384 0.03740 . . 96 GLY N 52155 1 79 . 1 1 101 101 THR N N 15 0.991026232 0.01982 . . 97 THR N 52155 1 80 . 1 1 102 102 VAL N N 15 1.058862697 0.02118 . . 98 VAL N 52155 1 81 . 1 1 103 103 LYS N N 15 1.021382973 0.02043 . . 99 LYS N 52155 1 82 . 1 1 104 104 SER N N 15 0.993859035 0.02247 . . 100 SER N 52155 1 83 . 1 1 105 105 ASP N N 15 1.002951583 0.17473 . . 101 ASP N 52155 1 84 . 1 1 106 106 GLY N N 15 1.074920913 0.15920 . . 102 GLY N 52155 1 85 . 1 1 107 107 GLY N N 15 1.050248106 0.04162 . . 103 GLY N 52155 1 86 . 1 1 108 108 THR N N 15 1.021121265 0.02328 . . 104 THR N 52155 1 87 . 1 1 109 109 TYR N N 15 1.01540712 0.02217 . . 105 TYR N 52155 1 88 . 1 1 110 110 ASP N N 15 0.967207338 0.03751 . . 106 ASP N 52155 1 89 . 1 1 111 111 ILE N N 15 1.031876519 0.02064 . . 107 ILE N 52155 1 90 . 1 1 112 112 TYR N N 15 1.053980626 0.02770 . . 108 TYR N 52155 1 91 . 1 1 113 113 THR N N 15 1.027320972 0.05455 . . 109 THR N 52155 1 92 . 1 1 114 114 THR N N 15 1.004492211 0.39356 . . 110 THR N 52155 1 93 . 1 1 115 115 THR N N 15 2.060589959 0.79189 . . 111 THR N 52155 1 94 . 1 1 116 116 ARG N N 15 1.000766616 0.02539 . . 112 ARG N 52155 1 95 . 1 1 117 117 TYR N N 15 0.924271934 0.02778 . . 113 TYR N 52155 1 96 . 1 1 118 118 ASN N N 15 0.913432511 0.01827 . . 114 ASN N 52155 1 97 . 1 1 119 119 ALA N N 15 0.98479446 0.03078 . . 115 ALA N 52155 1 98 . 1 1 121 121 SER N N 15 1.070189201 0.03214 . . 117 SER N 52155 1 99 . 1 1 122 122 ILE N N 15 1.003170935 0.07228 . . 118 ILE N 52155 1 100 . 1 1 123 123 ASP N N 15 1.042657322 0.02085 . . 119 ASP N 52155 1 101 . 1 1 124 124 GLY N N 15 0.947483507 0.01895 . . 120 GLY N 52155 1 102 . 1 1 125 125 ASP N N 15 1.049525143 0.02099 . . 121 ASP N 52155 1 103 . 1 1 126 126 ASP N N 15 1.001515152 0.02924 . . 122 ASP N 52155 1 104 . 1 1 127 127 THR N N 15 1.010864811 0.02915 . . 123 THR N 52155 1 105 . 1 1 128 128 THR N N 15 0.941203215 0.04909 . . 124 THR N 52155 1 106 . 1 1 129 129 PHE N N 15 1.03782848 0.04056 . . 125 PHE N 52155 1 107 . 1 1 130 130 THR N N 15 0.960943903 0.02123 . . 126 THR N 52155 1 108 . 1 1 131 131 GLN N N 15 0.936579139 0.04068 . . 127 GLN N 52155 1 109 . 1 1 132 132 TYR N N 15 0.914471864 0.04178 . . 128 TYR N 52155 1 110 . 1 1 133 133 TRP N N 15 0.990122372 0.03803 . . 129 TRP N 52155 1 111 . 1 1 134 134 SER N N 15 0.962715796 0.01925 . . 130 SER N 52155 1 112 . 1 1 135 135 VAL N N 15 0.938605311 0.03521 . . 131 VAL N 52155 1 113 . 1 1 136 136 ARG N N 15 1.000922901 0.05250 . . 132 ARG N 52155 1 114 . 1 1 137 137 GLN N N 15 0.998773594 0.03374 . . 133 GLN N 52155 1 115 . 1 1 138 138 SER N N 15 1.057843765 0.03430 . . 134 SER N 52155 1 116 . 1 1 139 139 LYS N N 15 1.129064455 0.02812 . . 135 LYS N 52155 1 117 . 1 1 140 140 ARG N N 15 1.131643574 0.08534 . . 136 ARG N 52155 1 118 . 1 1 142 142 THR N N 15 1.00655621 0.02013 . . 138 THR N 52155 1 119 . 1 1 143 143 GLY N N 15 1.05910946 0.05437 . . 139 GLY N 52155 1 120 . 1 1 144 144 SER N N 15 0.942934944 0.02807 . . 140 SER N 52155 1 121 . 1 1 145 145 ASN N N 15 0.920446973 0.06054 . . 141 ASN N 52155 1 122 . 1 1 146 146 ALA N N 15 0.968602112 0.04749 . . 142 ALA N 52155 1 123 . 1 1 147 147 THR N N 15 0.879638651 0.02668 . . 143 THR N 52155 1 124 . 1 1 148 148 ILE N N 15 0.931704512 0.03772 . . 144 ILE N 52155 1 125 . 1 1 149 149 THR N N 15 0.926614694 0.03012 . . 145 THR N 52155 1 126 . 1 1 150 150 PHE N N 15 0.949832874 0.01900 . . 146 PHE N 52155 1 127 . 1 1 151 151 SER N N 15 1.091805968 0.02184 . . 147 SER N 52155 1 128 . 1 1 152 152 ASN N N 15 1.071618561 0.02517 . . 148 ASN N 52155 1 129 . 1 1 153 153 HIS N N 15 0.996308495 0.02633 . . 149 HIS N 52155 1 130 . 1 1 154 154 VAL N N 15 0.978419217 0.02467 . . 150 VAL N 52155 1 131 . 1 1 155 155 ASN N N 15 1.038871239 0.02292 . . 151 ASN N 52155 1 132 . 1 1 156 156 ALA N N 15 1.01398708 0.02028 . . 152 ALA N 52155 1 133 . 1 1 157 157 TRP N N 15 0.980435443 0.02165 . . 153 TRP N 52155 1 134 . 1 1 158 158 LYS N N 15 1.02165813 0.02043 . . 154 LYS N 52155 1 135 . 1 1 159 159 SER N N 15 1.021206875 0.02409 . . 155 SER N 52155 1 136 . 1 1 160 160 HIS N N 15 0.928221446 0.02343 . . 156 HIS N 52155 1 137 . 1 1 161 161 GLY N N 15 1.056706412 0.02782 . . 157 GLY N 52155 1 138 . 1 1 162 162 MET N N 15 0.953474029 0.03945 . . 158 MET N 52155 1 139 . 1 1 163 163 ASN N N 15 1.033322962 0.03767 . . 159 ASN N 52155 1 140 . 1 1 164 164 LEU N N 15 1.049488892 0.04523 . . 160 LEU N 52155 1 141 . 1 1 165 165 GLY N N 15 1.039834684 0.05785 . . 161 GLY N 52155 1 142 . 1 1 166 166 SER N N 15 1.043402511 0.03979 . . 162 SER N 52155 1 143 . 1 1 167 167 ASN N N 15 1.065889522 0.02132 . . 163 ASN N 52155 1 144 . 1 1 168 168 TRP N N 15 0.960598569 0.04290 . . 164 TRP N 52155 1 145 . 1 1 169 169 ALA N N 15 1.012267823 0.04137 . . 165 ALA N 52155 1 146 . 1 1 170 170 TYR N N 15 0.985628358 0.03089 . . 166 TYR N 52155 1 147 . 1 1 171 171 GLN N N 15 0.996271535 0.06348 . . 167 GLN N 52155 1 148 . 1 1 172 172 VAL N N 15 1.00658074 0.02819 . . 168 VAL N 52155 1 149 . 1 1 173 173 MET N N 15 0.991121453 0.02551 . . 169 MET N 52155 1 150 . 1 1 174 174 ALA N N 15 1.073304783 0.02775 . . 170 ALA N 52155 1 151 . 1 1 175 175 THR N N 15 0.981267068 0.04621 . . 171 THR N 52155 1 152 . 1 1 176 176 GLU N N 15 1.034262526 0.22969 . . 172 GLU N 52155 1 153 . 1 1 177 177 GLY N N 15 1.230065105 0.16289 . . 173 GLY N 52155 1 154 . 1 1 183 183 SER N N 15 1.024798796 0.02050 . . 179 SER N 52155 1 155 . 1 1 184 184 SER N N 15 1.04732516 0.02227 . . 180 SER N 52155 1 156 . 1 1 185 185 ASN N N 15 0.99548008 0.02633 . . 181 ASN N 52155 1 157 . 1 1 186 186 VAL N N 15 0.974107076 0.02766 . . 182 VAL N 52155 1 158 . 1 1 187 187 THR N N 15 1.004056396 0.02150 . . 183 THR N 52155 1 159 . 1 1 188 188 VAL N N 15 1.01019368 0.05401 . . 184 VAL N 52155 1 160 . 1 1 189 189 TRP N N 15 1.006029627 0.03497 . . 185 TRP N 52155 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 52155 _Heteronucl_T1rho_list.ID 1 _Heteronucl_T1rho_list.Name 'D11F/R122D R1rho' _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' . . . 52155 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 . . 52155 1 2 $software_2 . . 52155 1 3 $software_3 . . 52155 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 4.107384808 0.285821 . . . . 1 ALA N 52155 1 2 . 1 1 6 6 SER N N 15 6.084803416 0.219014 . . . . 2 SER N 52155 1 3 . 1 1 7 7 THR N N 15 9.012299669 0.180246 . . . . 3 THR N 52155 1 4 . 1 1 8 8 ASP N N 15 11.4801613 0.282914 . . . . 4 ASP N 52155 1 5 . 1 1 9 9 TYR N N 15 13.05563884 0.553047 . . . . 5 TYR N 52155 1 6 . 1 1 10 10 TRP N N 15 9.678134023 0.401275 . . . . 6 TRP N 52155 1 7 . 1 1 11 11 GLN N N 15 11.7972806 0.596234 . . . . 7 GLN N 52155 1 8 . 1 1 12 12 ASN N N 15 11.70915048 0.380122 . . . . 8 ASN N 52155 1 9 . 1 1 13 13 TRP N N 15 11.47425624 2.116998 . . . . 9 TRP N 52155 1 10 . 1 1 21 21 ASN N N 15 11.94303534 1.748691 . . . . 17 ASN N 52155 1 11 . 1 1 22 22 ALA N N 15 9.487047656 0.439247 . . . . 18 ALA N 52155 1 12 . 1 1 23 23 VAL N N 15 11.60069055 0.232014 . . . . 19 VAL N 52155 1 13 . 1 1 24 24 ASN N N 15 11.95369685 0.44394 . . . . 20 ASN N 52155 1 14 . 1 1 25 25 GLY N N 15 11.2463688 0.420347 . . . . 21 GLY N 52155 1 15 . 1 1 26 26 SER N N 15 10.67528897 0.355603 . . . . 22 SER N 52155 1 16 . 1 1 27 27 GLY N N 15 11.82271665 1.096759 . . . . 23 GLY N 52155 1 17 . 1 1 28 28 GLY N N 15 20.72378179 6.263606 . . . . 24 GLY N 52155 1 18 . 1 1 29 29 ASN N N 15 15.28533521 0.619142 . . . . 25 ASN N 52155 1 19 . 1 1 30 30 TYR N N 15 12.87927523 0.367021 . . . . 26 TYR N 52155 1 20 . 1 1 31 31 SER N N 15 11.37952208 0.25737 . . . . 27 SER N 52155 1 21 . 1 1 32 32 VAL N N 15 12.94639416 0.550505 . . . . 28 VAL N 52155 1 22 . 1 1 33 33 ASN N N 15 11.73460486 0.323778 . . . . 29 ASN N 52155 1 23 . 1 1 41 41 VAL N N 15 12.79192501 0.295806 . . . . 37 VAL N 52155 1 24 . 1 1 42 42 VAL N N 15 11.78413093 0.445871 . . . . 38 VAL N 52155 1 25 . 1 1 43 43 GLY N N 15 9.426273353 0.315641 . . . . 39 GLY N 52155 1 26 . 1 1 44 44 LYS N N 15 11.44078092 0.421499 . . . . 40 LYS N 52155 1 27 . 1 1 45 45 GLY N N 15 8.89123811 0.177825 . . . . 41 GLY N 52155 1 28 . 1 1 46 46 TRP N N 15 11.4803659 0.529047 . . . . 42 TRP N 52155 1 29 . 1 1 47 47 THR N N 15 12.6218482 0.395332 . . . . 43 THR N 52155 1 30 . 1 1 48 48 THR N N 15 13.34412169 0.955087 . . . . 44 THR N 52155 1 31 . 1 1 49 49 GLY N N 15 8.862124235 0.497688 . . . . 45 GLY N 52155 1 32 . 1 1 50 50 SER N N 15 10.63721172 0.74138 . . . . 46 SER N 52155 1 33 . 1 1 52 52 PHE N N 15 11.87644372 0.455662 . . . . 48 PHE N 52155 1 34 . 1 1 53 53 ARG N N 15 13.0505872 0.366983 . . . . 49 ARG N 52155 1 35 . 1 1 54 54 THR N N 15 11.55323547 0.473878 . . . . 50 THR N 52155 1 36 . 1 1 55 55 ILE N N 15 11.37649384 0.327392 . . . . 51 ILE N 52155 1 37 . 1 1 56 56 ASN N N 15 12.01921676 0.458849 . . . . 52 ASN N 52155 1 38 . 1 1 57 57 TYR N N 15 12.82018699 0.256404 . . . . 53 TYR N 52155 1 39 . 1 1 58 58 ASN N N 15 11.9125321 0.409118 . . . . 54 ASN N 52155 1 40 . 1 1 59 59 ALA N N 15 10.14121013 0.330301 . . . . 55 ALA N 52155 1 41 . 1 1 60 60 GLY N N 15 11.81377615 0.236276 . . . . 56 GLY N 52155 1 42 . 1 1 61 61 VAL N N 15 12.62511347 0.415756 . . . . 57 VAL N 52155 1 43 . 1 1 62 62 TRP N N 15 11.58406308 0.33806 . . . . 58 TRP N 52155 1 44 . 1 1 63 63 ALA N N 15 10.4900009 0.384604 . . . . 59 ALA N 52155 1 45 . 1 1 65 65 ASN N N 15 11.96990578 0.31876 . . . . 61 ASN N 52155 1 46 . 1 1 66 66 GLY N N 15 7.760388454 0.291176 . . . . 62 GLY N 52155 1 47 . 1 1 67 67 ASN N N 15 12.50193023 0.490276 . . . . 63 ASN N 52155 1 48 . 1 1 68 68 GLY N N 15 12.44021735 0.95627 . . . . 64 GLY N 52155 1 49 . 1 1 69 69 TYR N N 15 13.02177261 0.483434 . . . . 65 TYR N 52155 1 50 . 1 1 70 70 LEU N N 15 11.53385495 0.500911 . . . . 66 LEU N 52155 1 51 . 1 1 71 71 THR N N 15 13.69599502 0.472808 . . . . 67 THR N 52155 1 52 . 1 1 72 72 LEU N N 15 10.99029304 0.517811 . . . . 68 LEU N 52155 1 53 . 1 1 73 73 TYR N N 15 10.26229729 0.32119 . . . . 69 TYR N 52155 1 54 . 1 1 74 74 GLY N N 15 12.91670737 0.688639 . . . . 70 GLY N 52155 1 55 . 1 1 75 75 TRP N N 15 10.99760706 0.449932 . . . . 71 TRP N 52155 1 56 . 1 1 76 76 THR N N 15 11.35313687 0.329532 . . . . 72 THR N 52155 1 57 . 1 1 77 77 ARG N N 15 12.30277209 0.869313 . . . . 73 ARG N 52155 1 58 . 1 1 78 78 SER N N 15 10.49133987 0.57756 . . . . 74 SER N 52155 1 59 . 1 1 80 80 LEU N N 15 12.16041753 0.405478 . . . . 76 LEU N 52155 1 60 . 1 1 81 81 ILE N N 15 10.41193893 0.301336 . . . . 77 ILE N 52155 1 61 . 1 1 82 82 GLU N N 15 11.91171529 0.619623 . . . . 78 GLU N 52155 1 62 . 1 1 83 83 TYR N N 15 14.50481357 0.412877 . . . . 79 TYR N 52155 1 63 . 1 1 84 84 TYR N N 15 12.63143351 0.786361 . . . . 80 TYR N 52155 1 64 . 1 1 85 85 VAL N N 15 13.23468814 0.451305 . . . . 81 VAL N 52155 1 65 . 1 1 86 86 VAL N N 15 12.0003831 0.334243 . . . . 82 VAL N 52155 1 66 . 1 1 87 87 ASP N N 15 11.31229332 0.472174 . . . . 83 ASP N 52155 1 67 . 1 1 88 88 SER N N 15 10.0702405 0.291635 . . . . 84 SER N 52155 1 68 . 1 1 89 89 TRP N N 15 12.91961106 0.543526 . . . . 85 TRP N 52155 1 69 . 1 1 90 90 GLY N N 15 10.75372568 0.574232 . . . . 86 GLY N 52155 1 70 . 1 1 91 91 THR N N 15 11.93245473 0.529073 . . . . 87 THR N 52155 1 71 . 1 1 92 92 TYR N N 15 13.64783792 0.449258 . . . . 88 TYR N 52155 1 72 . 1 1 93 93 ARG N N 15 10.20406099 0.674547 . . . . 89 ARG N 52155 1 73 . 1 1 95 95 THR N N 15 7.154448707 0.632941 . . . . 91 THR N 52155 1 74 . 1 1 96 96 GLY N N 15 7.099924453 0.782662 . . . . 92 GLY N 52155 1 75 . 1 1 97 97 THR N N 15 12.05584341 0.352968 . . . . 93 THR N 52155 1 76 . 1 1 98 98 TYR N N 15 10.92708897 0.366265 . . . . 94 TYR N 52155 1 77 . 1 1 99 99 LYS N N 15 12.04825421 0.710059 . . . . 95 LYS N 52155 1 78 . 1 1 100 100 GLY N N 15 7.696036909 0.446698 . . . . 96 GLY N 52155 1 79 . 1 1 101 101 THR N N 15 9.996276959 0.35356 . . . . 97 THR N 52155 1 80 . 1 1 102 102 VAL N N 15 12.86135039 0.296481 . . . . 98 VAL N 52155 1 81 . 1 1 103 103 LYS N N 15 11.02235319 0.220447 . . . . 99 LYS N 52155 1 82 . 1 1 104 104 SER N N 15 12.18239879 0.38023 . . . . 100 SER N 52155 1 83 . 1 1 105 105 ASP N N 15 12.53427672 0.785097 . . . . 101 ASP N 52155 1 84 . 1 1 106 106 GLY N N 15 9.461735391 0.95594 . . . . 102 GLY N 52155 1 85 . 1 1 107 107 GLY N N 15 10.02547055 0.328792 . . . . 103 GLY N 52155 1 86 . 1 1 108 108 THR N N 15 11.61861964 0.232372 . . . . 104 THR N 52155 1 87 . 1 1 109 109 TYR N N 15 11.62207414 0.36636 . . . . 105 TYR N 52155 1 88 . 1 1 110 110 ASP N N 15 13.67119854 0.637294 . . . . 106 ASP N 52155 1 89 . 1 1 111 111 ILE N N 15 13.25460702 0.352825 . . . . 107 ILE N 52155 1 90 . 1 1 112 112 TYR N N 15 13.91088624 0.422872 . . . . 108 TYR N 52155 1 91 . 1 1 113 113 THR N N 15 10.57582128 0.408911 . . . . 109 THR N 52155 1 92 . 1 1 114 114 THR N N 15 12.46561807 0.442622 . . . . 110 THR N 52155 1 93 . 1 1 115 115 THR N N 15 12.08179225 0.26335 . . . . 111 THR N 52155 1 94 . 1 1 116 116 ARG N N 15 10.69886005 0.422698 . . . . 112 ARG N 52155 1 95 . 1 1 117 117 TYR N N 15 11.54649335 0.287086 . . . . 113 TYR N 52155 1 96 . 1 1 118 118 ASN N N 15 10.98589342 0.416453 . . . . 114 ASN N 52155 1 97 . 1 1 119 119 ALA N N 15 12.73005998 0.254601 . . . . 115 ALA N 52155 1 98 . 1 1 121 121 SER N N 15 12.51430638 0.515145 . . . . 117 SER N 52155 1 99 . 1 1 122 122 ILE N N 15 13.57047826 1.973388 . . . . 118 ILE N 52155 1 100 . 1 1 123 123 ASP N N 15 12.18848734 0.517974 . . . . 119 ASP N 52155 1 101 . 1 1 124 124 GLY N N 15 8.921029321 0.301831 . . . . 120 GLY N 52155 1 102 . 1 1 125 125 ASP N N 15 11.47773881 0.33413 . . . . 121 ASP N 52155 1 103 . 1 1 126 126 ASP N N 15 11.14020992 0.222804 . . . . 122 ASP N 52155 1 104 . 1 1 127 127 THR N N 15 10.81281429 0.550084 . . . . 123 THR N 52155 1 105 . 1 1 128 128 THR N N 15 12.10750938 0.47775 . . . . 124 THR N 52155 1 106 . 1 1 129 129 PHE N N 15 14.22090475 0.538875 . . . . 125 PHE N 52155 1 107 . 1 1 130 130 THR N N 15 10.57610737 0.318637 . . . . 126 THR N 52155 1 108 . 1 1 131 131 GLN N N 15 13.3510706 0.431619 . . . . 127 GLN N 52155 1 109 . 1 1 132 132 TYR N N 15 12.03537125 0.5945 . . . . 128 TYR N 52155 1 110 . 1 1 133 133 TRP N N 15 12.59083262 0.281713 . . . . 129 TRP N 52155 1 111 . 1 1 134 134 SER N N 15 12.11023834 0.458592 . . . . 130 SER N 52155 1 112 . 1 1 135 135 VAL N N 15 11.28720504 0.3285 . . . . 131 VAL N 52155 1 113 . 1 1 136 136 ARG N N 15 9.036371162 0.508906 . . . . 132 ARG N 52155 1 114 . 1 1 137 137 GLN N N 15 13.3723157 0.753675 . . . . 133 GLN N 52155 1 115 . 1 1 138 138 SER N N 15 10.40929058 0.388824 . . . . 134 SER N 52155 1 116 . 1 1 139 139 LYS N N 15 12.89379871 0.308376 . . . . 135 LYS N 52155 1 117 . 1 1 140 140 ARG N N 15 12.88886718 0.347622 . . . . 136 ARG N 52155 1 118 . 1 1 142 142 THR N N 15 11.07030116 0.254576 . . . . 138 THR N 52155 1 119 . 1 1 143 143 GLY N N 15 13.13213401 0.681291 . . . . 139 GLY N 52155 1 120 . 1 1 144 144 SER N N 15 10.68249955 0.283933 . . . . 140 SER N 52155 1 121 . 1 1 145 145 ASN N N 15 14.16188933 0.784834 . . . . 141 ASN N 52155 1 122 . 1 1 146 146 ALA N N 15 9.799301669 0.287745 . . . . 142 ALA N 52155 1 123 . 1 1 147 147 THR N N 15 9.616728235 0.43077 . . . . 143 THR N 52155 1 124 . 1 1 148 148 ILE N N 15 11.95533292 0.375988 . . . . 144 ILE N 52155 1 125 . 1 1 149 149 THR N N 15 10.01667497 0.513024 . . . . 145 THR N 52155 1 126 . 1 1 150 150 PHE N N 15 10.59377973 0.445664 . . . . 146 PHE N 52155 1 127 . 1 1 151 151 SER N N 15 12.9019867 0.25804 . . . . 147 SER N 52155 1 128 . 1 1 152 152 ASN N N 15 14.49458593 0.40016 . . . . 148 ASN N 52155 1 129 . 1 1 153 153 HIS N N 15 13.62190358 0.53596 . . . . 149 HIS N 52155 1 130 . 1 1 154 154 VAL N N 15 13.0875441 0.496276 . . . . 150 VAL N 52155 1 131 . 1 1 155 155 ASN N N 15 13.7024122 0.288021 . . . . 151 ASN N 52155 1 132 . 1 1 156 156 ALA N N 15 13.69343424 0.306751 . . . . 152 ALA N 52155 1 133 . 1 1 157 157 TRP N N 15 13.80061033 0.300133 . . . . 153 TRP N 52155 1 134 . 1 1 158 158 LYS N N 15 14.46129167 0.289226 . . . . 154 LYS N 52155 1 135 . 1 1 159 159 SER N N 15 13.88267994 0.328533 . . . . 155 SER N 52155 1 136 . 1 1 160 160 HIS N N 15 13.85639153 0.469891 . . . . 156 HIS N 52155 1 137 . 1 1 161 161 GLY N N 15 9.922191663 0.198444 . . . . 157 GLY N 52155 1 138 . 1 1 162 162 MET N N 15 12.61146892 0.33365 . . . . 158 MET N 52155 1 139 . 1 1 163 163 ASN N N 15 11.8463084 0.579492 . . . . 159 ASN N 52155 1 140 . 1 1 164 164 LEU N N 15 10.55223268 0.736172 . . . . 160 LEU N 52155 1 141 . 1 1 165 165 GLY N N 15 8.106435681 0.649047 . . . . 161 GLY N 52155 1 142 . 1 1 166 166 SER N N 15 9.518536047 0.656092 . . . . 162 SER N 52155 1 143 . 1 1 167 167 ASN N N 15 14.22706112 0.480362 . . . . 163 ASN N 52155 1 144 . 1 1 168 168 TRP N N 15 10.7184328 0.830068 . . . . 164 TRP N 52155 1 145 . 1 1 169 169 ALA N N 15 11.11624184 0.42397 . . . . 165 ALA N 52155 1 146 . 1 1 170 170 TYR N N 15 11.82390422 0.383248 . . . . 166 TYR N 52155 1 147 . 1 1 171 171 GLN N N 15 14.12174122 0.761082 . . . . 167 GLN N 52155 1 148 . 1 1 172 172 VAL N N 15 14.15294156 0.371921 . . . . 168 VAL N 52155 1 149 . 1 1 173 173 MET N N 15 13.86743656 0.277349 . . . . 169 MET N 52155 1 150 . 1 1 174 174 ALA N N 15 9.859637312 0.312025 . . . . 170 ALA N 52155 1 151 . 1 1 175 175 THR N N 15 11.46388 0.451137 . . . . 171 THR N 52155 1 152 . 1 1 176 176 GLU N N 15 12.72736403 0.810184 . . . . 172 GLU N 52155 1 153 . 1 1 177 177 GLY N N 15 10.17250003 3.118192 . . . . 173 GLY N 52155 1 154 . 1 1 183 183 SER N N 15 11.55031269 0.340743 . . . . 179 SER N 52155 1 155 . 1 1 184 184 SER N N 15 13.46208787 0.269242 . . . . 180 SER N 52155 1 156 . 1 1 185 185 ASN N N 15 12.37489356 0.336553 . . . . 181 ASN N 52155 1 157 . 1 1 186 186 VAL N N 15 12.71482752 0.439565 . . . . 182 VAL N 52155 1 158 . 1 1 187 187 THR N N 15 12.26438027 0.508239 . . . . 183 THR N 52155 1 159 . 1 1 188 188 VAL N N 15 11.21085635 0.475461 . . . . 184 VAL N 52155 1 160 . 1 1 189 189 TRP N N 15 10.65243283 0.213049 . . . . 185 TRP N 52155 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 52155 _Theoretical_heteronucl_T2_list.ID 1 _Theoretical_heteronucl_T2_list.Name 'D11F/R122D 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 values' _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' . . . 52155 1 2 '2D 1H-15N T1rho' . . . 52155 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 . . 52155 1 2 $software_2 . . 52155 1 3 $software_3 . . 52155 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 4.388765591 0.315191411 . . . . 1 ALA N 52155 1 2 . 1 1 6 6 SER N N 15 6.226915596 0.225555446 . . . . 2 SER N 52155 1 3 . 1 1 7 7 THR N N 15 10.36728052 0.211198767 . . . . 3 THR N 52155 1 4 . 1 1 8 8 ASP N N 15 11.48321917 0.282995825 . . . . 4 ASP N 52155 1 5 . 1 1 9 9 TYR N N 15 13.1114901 0.555624887 . . . . 5 TYR N 52155 1 6 . 1 1 10 10 TRP N N 15 12.88245949 0.549115405 . . . . 6 TRP N 52155 1 7 . 1 1 11 11 GLN N N 15 13.23409921 0.675068616 . . . . 7 GLN N 52155 1 8 . 1 1 12 12 ASN N N 15 12.0622444 0.392633316 . . . . 8 ASN N 52155 1 9 . 1 1 13 13 TRP N N 15 13.08462027 2.439272338 . . . . 9 TRP N 52155 1 10 . 1 1 21 21 ASN N N 15 13.15285236 1.941704661 . . . . 17 ASN N 52155 1 11 . 1 1 22 22 ALA N N 15 11.84421142 0.561932056 . . . . 18 ALA N 52155 1 12 . 1 1 23 23 VAL N N 15 12.38621241 0.249130670 . . . . 19 VAL N 52155 1 13 . 1 1 24 24 ASN N N 15 13.09494311 0.490072502 . . . . 20 ASN N 52155 1 14 . 1 1 25 25 GLY N N 15 12.44612284 0.469412938 . . . . 21 GLY N 52155 1 15 . 1 1 26 26 SER N N 15 11.84406859 0.398942874 . . . . 22 SER N 52155 1 16 . 1 1 27 27 GLY N N 15 12.93509865 1.212281748 . . . . 23 GLY N 52155 1 17 . 1 1 28 28 GLY N N 15 21.44382217 6.492402849 . . . . 24 GLY N 52155 1 18 . 1 1 29 29 ASN N N 15 15.31054475 0.620239950 . . . . 25 ASN N 52155 1 19 . 1 1 30 30 TYR N N 15 13.59565945 0.389179610 . . . . 26 TYR N 52155 1 20 . 1 1 31 31 SER N N 15 13.22332899 0.303630548 . . . . 27 SER N 52155 1 21 . 1 1 32 32 VAL N N 15 12.97619766 0.551873796 . . . . 28 VAL N 52155 1 22 . 1 1 33 33 ASN N N 15 12.89693338 0.358830883 . . . . 29 ASN N 52155 1 23 . 1 1 41 41 VAL N N 15 12.7940979 0.295860155 . . . . 37 VAL N 52155 1 24 . 1 1 42 42 VAL N N 15 13.10980405 0.501034089 . . . . 38 VAL N 52155 1 25 . 1 1 43 43 GLY N N 15 12.59098619 0.434421458 . . . . 39 GLY N 52155 1 26 . 1 1 44 44 LYS N N 15 11.90880986 0.440376006 . . . . 40 LYS N 52155 1 27 . 1 1 45 45 GLY N N 15 11.60564323 0.239728552 . . . . 41 GLY N 52155 1 28 . 1 1 46 46 TRP N N 15 14.34651565 0.674910160 . . . . 42 TRP N 52155 1 29 . 1 1 47 47 THR N N 15 12.96290757 0.406904335 . . . . 43 THR N 52155 1 30 . 1 1 48 48 THR N N 15 14.44185109 1.040065387 . . . . 44 THR N 52155 1 31 . 1 1 49 49 GLY N N 15 10.94717443 0.628401779 . . . . 45 GLY N 52155 1 32 . 1 1 50 50 SER N N 15 13.27311894 0.944642755 . . . . 46 SER N 52155 1 33 . 1 1 52 52 PHE N N 15 13.08362891 0.505910282 . . . . 48 PHE N 52155 1 34 . 1 1 53 53 ARG N N 15 13.1831597 0.371008268 . . . . 49 ARG N 52155 1 35 . 1 1 54 54 THR N N 15 12.20355545 0.503150377 . . . . 50 THR N 52155 1 36 . 1 1 55 55 ILE N N 15 13.77356575 0.403322426 . . . . 51 ILE N 52155 1 37 . 1 1 56 56 ASN N N 15 13.14007022 0.505666774 . . . . 52 ASN N 52155 1 38 . 1 1 57 57 TYR N N 15 13.38696058 0.268790877 . . . . 53 TYR N 52155 1 39 . 1 1 58 58 ASN N N 15 12.20528692 0.420093500 . . . . 54 ASN N 52155 1 40 . 1 1 59 59 ALA N N 15 14.07491967 0.472120339 . . . . 55 ALA N 52155 1 41 . 1 1 60 60 GLY N N 15 12.21054325 0.244923831 . . . . 56 GLY N 52155 1 42 . 1 1 61 61 VAL N N 15 12.7698247 0.420951246 . . . . 57 VAL N 52155 1 43 . 1 1 62 62 TRP N N 15 13.32501427 0.394011987 . . . . 58 TRP N 52155 1 44 . 1 1 63 63 ALA N N 15 12.28097124 0.457575641 . . . . 59 ALA N 52155 1 45 . 1 1 65 65 ASN N N 15 12.68957306 0.339593523 . . . . 61 ASN N 52155 1 46 . 1 1 66 66 GLY N N 15 9.651534665 0.372461490 . . . . 62 GLY N 52155 1 47 . 1 1 67 67 ASN N N 15 12.90059492 0.507324596 . . . . 63 ASN N 52155 1 48 . 1 1 68 68 GLY N N 15 12.65973097 0.974702833 . . . . 64 GLY N 52155 1 49 . 1 1 69 69 TYR N N 15 13.14681568 0.488457540 . . . . 65 TYR N 52155 1 50 . 1 1 70 70 LEU N N 15 12.73447595 0.558066790 . . . . 66 LEU N 52155 1 51 . 1 1 71 71 THR N N 15 13.7617281 0.475267736 . . . . 67 THR N 52155 1 52 . 1 1 72 72 LEU N N 15 15.87254556 0.775501940 . . . . 68 LEU N 52155 1 53 . 1 1 73 73 TYR N N 15 14.48929533 0.468671045 . . . . 69 TYR N 52155 1 54 . 1 1 74 74 GLY N N 15 14.50228436 0.780658061 . . . . 70 GLY N 52155 1 55 . 1 1 75 75 TRP N N 15 13.37896736 0.557634060 . . . . 71 TRP N 52155 1 56 . 1 1 76 76 THR N N 15 12.90611759 0.379018506 . . . . 72 THR N 52155 1 57 . 1 1 77 77 ARG N N 15 12.61642534 0.893334856 . . . . 73 ARG N 52155 1 58 . 1 1 78 78 SER N N 15 12.74756562 0.714229045 . . . . 74 SER N 52155 1 59 . 1 1 80 80 LEU N N 15 12.16854652 0.405771578 . . . . 76 LEU N 52155 1 60 . 1 1 81 81 ILE N N 15 13.18017279 0.390135677 . . . . 77 ILE N 52155 1 61 . 1 1 82 82 GLU N N 15 14.44337892 0.764066495 . . . . 78 GLU N 52155 1 62 . 1 1 83 83 TYR N N 15 14.77043242 0.421051723 . . . . 79 TYR N 52155 1 63 . 1 1 84 84 TYR N N 15 13.48407011 0.843996817 . . . . 80 TYR N 52155 1 64 . 1 1 85 85 VAL N N 15 13.2670122 0.452495605 . . . . 81 VAL N 52155 1 65 . 1 1 86 86 VAL N N 15 13.27122737 0.372881409 . . . . 82 VAL N 52155 1 66 . 1 1 87 87 ASP N N 15 13.35772974 0.566094256 . . . . 83 ASP N 52155 1 67 . 1 1 88 88 SER N N 15 13.10207898 0.389367203 . . . . 84 SER N 52155 1 68 . 1 1 89 89 TRP N N 15 12.92565982 0.543801548 . . . . 85 TRP N 52155 1 69 . 1 1 90 90 GLY N N 15 12.983858 0.705588841 . . . . 86 GLY N 52155 1 70 . 1 1 91 91 THR N N 15 12.05533014 0.535043389 . . . . 87 THR N 52155 1 71 . 1 1 92 92 TYR N N 15 13.79227895 0.454372755 . . . . 88 TYR N 52155 1 72 . 1 1 93 93 ARG N N 15 13.96571535 0.954064690 . . . . 89 ARG N 52155 1 73 . 1 1 95 95 THR N N 15 10.62574504 0.981487414 . . . . 91 THR N 52155 1 74 . 1 1 96 96 GLY N N 15 9.947039038 1.135698267 . . . . 92 GLY N 52155 1 75 . 1 1 97 97 THR N N 15 12.64028582 0.371621830 . . . . 93 THR N 52155 1 76 . 1 1 98 98 TYR N N 15 13.93953373 0.477760938 . . . . 94 TYR N 52155 1 77 . 1 1 99 99 LYS N N 15 12.66503185 0.749458790 . . . . 95 LYS N 52155 1 78 . 1 1 100 100 GLY N N 15 10.74713358 0.647921062 . . . . 96 GLY N 52155 1 79 . 1 1 101 101 THR N N 15 12.64916523 0.457753176 . . . . 97 THR N 52155 1 80 . 1 1 102 102 VAL N N 15 12.86740246 0.296632948 . . . . 98 VAL N 52155 1 81 . 1 1 103 103 LYS N N 15 13.1548408 0.267488033 . . . . 99 LYS N 52155 1 82 . 1 1 104 104 SER N N 15 12.4953646 0.390866596 . . . . 100 SER N 52155 1 83 . 1 1 105 105 ASP N N 15 13.11966531 0.824999695 . . . . 101 ASP N 52155 1 84 . 1 1 106 106 GLY N N 15 13.9379343 1.468602399 . . . . 102 GLY N 52155 1 85 . 1 1 107 107 GLY N N 15 12.9313308 0.435451713 . . . . 103 GLY N 52155 1 86 . 1 1 108 108 THR N N 15 11.94237241 0.239472408 . . . . 104 THR N 52155 1 87 . 1 1 109 109 TYR N N 15 12.65559375 0.402064552 . . . . 105 TYR N 52155 1 88 . 1 1 110 110 ASP N N 15 13.81139284 0.644326609 . . . . 106 ASP N 52155 1 89 . 1 1 111 111 ILE N N 15 13.34992824 0.355576175 . . . . 107 ILE N 52155 1 90 . 1 1 112 112 TYR N N 15 14.20487572 0.432541473 . . . . 108 TYR N 52155 1 91 . 1 1 113 113 THR N N 15 13.61397239 0.539297458 . . . . 109 THR N 52155 1 92 . 1 1 114 114 THR N N 15 13.16088499 0.470079532 . . . . 110 THR N 52155 1 93 . 1 1 115 115 THR N N 15 12.2534026 0.268202912 . . . . 111 THR N 52155 1 94 . 1 1 116 116 ARG N N 15 11.55105711 0.459846684 . . . . 112 ARG N 52155 1 95 . 1 1 117 117 TYR N N 15 11.56086544 0.287474058 . . . . 113 TYR N 52155 1 96 . 1 1 118 118 ASN N N 15 11.00842903 0.417385186 . . . . 114 ASN N 52155 1 97 . 1 1 119 119 ALA N N 15 12.90587677 0.258412777 . . . . 115 ALA N 52155 1 98 . 1 1 121 121 SER N N 15 13.2886398 0.550004636 . . . . 117 SER N 52155 1 99 . 1 1 122 122 ILE N N 15 16.37179492 2.413320156 . . . . 118 ILE N 52155 1 100 . 1 1 123 123 ASP N N 15 12.18891166 0.517993695 . . . . 119 ASP N 52155 1 101 . 1 1 124 124 GLY N N 15 11.71239769 0.407549445 . . . . 120 GLY N 52155 1 102 . 1 1 125 125 ASP N N 15 11.56753598 0.337007373 . . . . 121 ASP N 52155 1 103 . 1 1 126 126 ASP N N 15 11.14054658 0.222811597 . . . . 122 ASP N 52155 1 104 . 1 1 127 127 THR N N 15 11.83533249 0.607475371 . . . . 123 THR N 52155 1 105 . 1 1 128 128 THR N N 15 12.29240859 0.485661421 . . . . 124 THR N 52155 1 106 . 1 1 129 129 PHE N N 15 14.33716452 0.543627761 . . . . 125 PHE N 52155 1 107 . 1 1 130 130 THR N N 15 10.85249085 0.327796425 . . . . 126 THR N 52155 1 108 . 1 1 131 131 GLN N N 15 13.47178508 0.435816145 . . . . 127 GLN N 52155 1 109 . 1 1 132 132 TYR N N 15 12.19509987 0.603038683 . . . . 128 TYR N 52155 1 110 . 1 1 133 133 TRP N N 15 12.73420792 0.285194655 . . . . 129 TRP N 52155 1 111 . 1 1 134 134 SER N N 15 12.11095485 0.458621632 . . . . 130 SER N 52155 1 112 . 1 1 135 135 VAL N N 15 11.83504373 0.345895563 . . . . 131 VAL N 52155 1 113 . 1 1 136 136 ARG N N 15 13.05989492 0.764177972 . . . . 132 ARG N 52155 1 114 . 1 1 137 137 GLN N N 15 13.51770984 0.762531499 . . . . 133 GLN N 52155 1 115 . 1 1 138 138 SER N N 15 12.92549648 0.493532116 . . . . 134 SER N 52155 1 116 . 1 1 139 139 LYS N N 15 13.65955275 0.328453332 . . . . 135 LYS N 52155 1 117 . 1 1 140 140 ARG N N 15 14.49642632 0.395324441 . . . . 136 ARG N 52155 1 118 . 1 1 142 142 THR N N 15 11.98054557 0.277607796 . . . . 138 THR N 52155 1 119 . 1 1 143 143 GLY N N 15 14.49844961 0.758418467 . . . . 139 GLY N 52155 1 120 . 1 1 144 144 SER N N 15 11.85206994 0.318046361 . . . . 140 SER N 52155 1 121 . 1 1 145 145 ASN N N 15 14.3102693 0.793628558 . . . . 141 ASN N 52155 1 122 . 1 1 146 146 ALA N N 15 12.15601955 0.364758627 . . . . 142 ALA N 52155 1 123 . 1 1 147 147 THR N N 15 11.41503807 0.519462376 . . . . 143 THR N 52155 1 124 . 1 1 148 148 ILE N N 15 12.60536437 0.398164740 . . . . 144 ILE N 52155 1 125 . 1 1 149 149 THR N N 15 13.1928914 0.692362515 . . . . 145 THR N 52155 1 126 . 1 1 150 150 PHE N N 15 12.29434435 0.524260608 . . . . 146 PHE N 52155 1 127 . 1 1 151 151 SER N N 15 13.90611799 0.279985077 . . . . 147 SER N 52155 1 128 . 1 1 152 152 ASN N N 15 14.60851487 0.403556657 . . . . 148 ASN N 52155 1 129 . 1 1 153 153 HIS N N 15 13.76477658 0.542024923 . . . . 149 HIS N 52155 1 130 . 1 1 154 154 VAL N N 15 13.30121161 0.505033474 . . . . 150 VAL N 52155 1 131 . 1 1 155 155 ASN N N 15 14.12028255 0.297526275 . . . . 151 ASN N 52155 1 132 . 1 1 156 156 ALA N N 15 14.54853237 0.327441490 . . . . 152 ALA N 52155 1 133 . 1 1 157 157 TRP N N 15 13.9658122 0.304000596 . . . . 153 TRP N 52155 1 134 . 1 1 158 158 LYS N N 15 14.57995154 0.291779493 . . . . 154 LYS N 52155 1 135 . 1 1 159 159 SER N N 15 14.26206584 0.338224844 . . . . 155 SER N 52155 1 136 . 1 1 160 160 HIS N N 15 13.90201878 0.471549164 . . . . 156 HIS N 52155 1 137 . 1 1 161 161 GLY N N 15 13.49046669 0.278540739 . . . . 157 GLY N 52155 1 138 . 1 1 162 162 MET N N 15 12.74056462 0.337345354 . . . . 158 MET N 52155 1 139 . 1 1 163 163 ASN N N 15 11.84708392 0.579533624 . . . . 159 ASN N 52155 1 140 . 1 1 164 164 LEU N N 15 12.5789662 0.893234343 . . . . 160 LEU N 52155 1 141 . 1 1 165 165 GLY N N 15 11.96730801 1.004155218 . . . . 161 GLY N 52155 1 142 . 1 1 166 166 SER N N 15 12.08117227 0.854560557 . . . . 162 SER N 52155 1 143 . 1 1 167 167 ASN N N 15 14.27191778 0.481998965 . . . . 163 ASN N 52155 1 144 . 1 1 168 168 TRP N N 15 12.4283629 0.975554975 . . . . 164 TRP N 52155 1 145 . 1 1 169 169 ALA N N 15 12.43107845 0.479172118 . . . . 165 ALA N 52155 1 146 . 1 1 170 170 TYR N N 15 12.34790282 0.401779240 . . . . 166 TYR N 52155 1 147 . 1 1 171 171 GLN N N 15 14.43655617 0.779337826 . . . . 167 GLN N 52155 1 148 . 1 1 172 172 VAL N N 15 14.16289628 0.372202525 . . . . 168 VAL N 52155 1 149 . 1 1 173 173 MET N N 15 14.07595375 0.281840379 . . . . 169 MET N 52155 1 150 . 1 1 174 174 ALA N N 15 14.73639451 0.485454728 . . . . 170 ALA N 52155 1 151 . 1 1 175 175 THR N N 15 12.41230614 0.491972232 . . . . 171 THR N 52155 1 152 . 1 1 176 176 GLU N N 15 13.985863 0.897722449 . . . . 172 GLU N 52155 1 153 . 1 1 177 177 GLY N N 15 14.06428817 4.475804831 . . . . 173 GLY N 52155 1 154 . 1 1 183 183 SER N N 15 13.33242674 0.398450022 . . . . 179 SER N 52155 1 155 . 1 1 184 184 SER N N 15 13.86578343 0.277997737 . . . . 180 SER N 52155 1 156 . 1 1 185 185 ASN N N 15 13.34609199 0.365284124 . . . . 181 ASN N 52155 1 157 . 1 1 186 186 VAL N N 15 13.70197782 0.476528985 . . . . 182 VAL N 52155 1 158 . 1 1 187 187 THR N N 15 12.51303961 0.519462496 . . . . 183 THR N 52155 1 159 . 1 1 188 188 VAL N N 15 13.17405317 0.567062316 . . . . 184 VAL N 52155 1 160 . 1 1 189 189 TRP N N 15 14.23006194 0.292351274 . . . . 185 TRP N 52155 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 52155 _Order_parameter_list.ID 1 _Order_parameter_list.Name 'D11F/R122D 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 4 $software_4 . . 52155 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 0.202 0.023 . . . . . . . . . . . . . . . . . . . . 1 ALA N 52155 1 2 . 1 1 6 6 SER N N 15 0.339 0.017 . . . . . . . . . . . . . . . . . . . . 2 SER N 52155 1 3 . 1 1 7 7 THR N N 15 0.666 0.015 . . . . . . . . . . . . . . . . . . . . 3 THR N 52155 1 4 . 1 1 8 8 ASP N N 15 0.768 0.017 . . . . . . . . . . . . . . . . . . . . 4 ASP N 52155 1 5 . 1 1 9 9 TYR N N 15 0.925 0.016 . . . . . . . . . . . . . . . . . . . . 5 TYR N 52155 1 6 . 1 1 10 10 TRP N N 15 0.852 0.024 . . . . . . . . . . . . . . . . . . . . 6 TRP N 52155 1 7 . 1 1 11 11 GLN N N 15 0.872 0.041 . . . . . . . . . . . . . . . . . . . . 7 GLN N 52155 1 8 . 1 1 12 12 ASN N N 15 0.84 0.014 . . . . . . . . . . . . . . . . . . . . 8 ASN N 52155 1 9 . 1 1 13 13 TRP N N 15 0.788 0.045 . . . . . . . . . . . . . . . . . . . . 9 TRP N 52155 1 10 . 1 1 21 21 ASN N N 15 0.871 0.105 . . . . . . . . . . . . . . . . . . . . 17 ASN N 52155 1 11 . 1 1 22 22 ALA N N 15 0.828 0.032 . . . . . . . . . . . . . . . . . . . . 18 ALA N 52155 1 12 . 1 1 23 23 VAL N N 15 0.818 0.014 . . . . . . . . . . . . . . . . . . . . 19 VAL N 52155 1 13 . 1 1 24 24 ASN N N 15 0.83 0.018 . . . . . . . . . . . . . . . . . . . . 20 ASN N 52155 1 14 . 1 1 25 25 GLY N N 15 0.838 0.019 . . . . . . . . . . . . . . . . . . . . 21 GLY N 52155 1 15 . 1 1 27 27 GLY N N 15 0.877 0.045 . . . . . . . . . . . . . . . . . . . . 23 GLY N 52155 1 16 . 1 1 28 28 GLY N N 15 0.917 0.09 . . . . . . . . . . . . . . . . . . . . 24 GLY N 52155 1 17 . 1 1 29 29 ASN N N 15 0.968 0.022 . . . . . . . . . . . . . . . . . . . . 25 ASN N 52155 1 18 . 1 1 30 30 TYR N N 15 0.89 0.015 . . . . . . . . . . . . . . . . . . . . 26 TYR N 52155 1 19 . 1 1 31 31 SER N N 15 0.906 0.018 . . . . . . . . . . . . . . . . . . . . 27 SER N 52155 1 20 . 1 1 32 32 VAL N N 15 0.851 0.024 . . . . . . . . . . . . . . . . . . . . 28 VAL N 52155 1 21 . 1 1 33 33 ASN N N 15 0.866 0.014 . . . . . . . . . . . . . . . . . . . . 29 ASN N 52155 1 22 . 1 1 41 41 VAL N N 15 0.871 0.015 . . . . . . . . . . . . . . . . . . . . 37 VAL N 52155 1 23 . 1 1 42 42 VAL N N 15 0.895 0.027 . . . . . . . . . . . . . . . . . . . . 38 VAL N 52155 1 24 . 1 1 43 43 GLY N N 15 0.866 0.018 . . . . . . . . . . . . . . . . . . . . 39 GLY N 52155 1 25 . 1 1 44 44 LYS N N 15 0.809 0.018 . . . . . . . . . . . . . . . . . . . . 40 LYS N 52155 1 26 . 1 1 46 46 TRP N N 15 0.948 0.033 . . . . . . . . . . . . . . . . . . . . 42 TRP N 52155 1 27 . 1 1 47 47 THR N N 15 0.858 0.022 . . . . . . . . . . . . . . . . . . . . 43 THR N 52155 1 28 . 1 1 48 48 THR N N 15 0.905 0.039 . . . . . . . . . . . . . . . . . . . . 44 THR N 52155 1 29 . 1 1 49 49 GLY N N 15 0.776 0.025 . . . . . . . . . . . . . . . . . . . . 45 GLY N 52155 1 30 . 1 1 50 50 SER N N 15 0.889 0.026 . . . . . . . . . . . . . . . . . . . . 46 SER N 52155 1 31 . 1 1 52 52 PHE N N 15 0.833 0.022 . . . . . . . . . . . . . . . . . . . . 48 PHE N 52155 1 32 . 1 1 53 53 ARG N N 15 0.865 0.019 . . . . . . . . . . . . . . . . . . . . 49 ARG N 52155 1 33 . 1 1 54 54 THR N N 15 0.833 0.03 . . . . . . . . . . . . . . . . . . . . 50 THR N 52155 1 34 . 1 1 55 55 ILE N N 15 0.911 0.023 . . . . . . . . . . . . . . . . . . . . 51 ILE N 52155 1 35 . 1 1 56 56 ASN N N 15 0.889 0.023 . . . . . . . . . . . . . . . . . . . . 52 ASN N 52155 1 36 . 1 1 57 57 TYR N N 15 0.897 0.015 . . . . . . . . . . . . . . . . . . . . 53 TYR N 52155 1 37 . 1 1 58 58 ASN N N 15 0.847 0.019 . . . . . . . . . . . . . . . . . . . . 54 ASN N 52155 1 38 . 1 1 59 59 ALA N N 15 0.888 0.022 . . . . . . . . . . . . . . . . . . . . 55 ALA N 52155 1 39 . 1 1 60 60 GLY N N 15 0.811 0.014 . . . . . . . . . . . . . . . . . . . . 56 GLY N 52155 1 40 . 1 1 61 61 VAL N N 15 0.851 0.019 . . . . . . . . . . . . . . . . . . . . 57 VAL N 52155 1 41 . 1 1 62 62 TRP N N 15 0.897 0.023 . . . . . . . . . . . . . . . . . . . . 58 TRP N 52155 1 42 . 1 1 63 63 ALA N N 15 0.872 0.019 . . . . . . . . . . . . . . . . . . . . 59 ALA N 52155 1 43 . 1 1 65 65 ASN N N 15 0.841 0.016 . . . . . . . . . . . . . . . . . . . . 61 ASN N 52155 1 44 . 1 1 66 66 GLY N N 15 0.624 0.027 . . . . . . . . . . . . . . . . . . . . 62 GLY N 52155 1 45 . 1 1 67 67 ASN N N 15 0.874 0.028 . . . . . . . . . . . . . . . . . . . . 63 ASN N 52155 1 46 . 1 1 68 68 GLY N N 15 0.868 0.03 . . . . . . . . . . . . . . . . . . . . 64 GLY N 52155 1 47 . 1 1 69 69 TYR N N 15 0.872 0.026 . . . . . . . . . . . . . . . . . . . . 65 TYR N 52155 1 48 . 1 1 70 70 LEU N N 15 0.868 0.023 . . . . . . . . . . . . . . . . . . . . 66 LEU N 52155 1 49 . 1 1 71 71 THR N N 15 0.902 0.02 . . . . . . . . . . . . . . . . . . . . 67 THR N 52155 1 50 . 1 1 72 72 LEU N N 15 1 0.015 . . . . . . . . . . . . . . . . . . . . 68 LEU N 52155 1 51 . 1 1 73 73 TYR N N 15 0.94 0.024 . . . . . . . . . . . . . . . . . . . . 69 TYR N 52155 1 52 . 1 1 74 74 GLY N N 15 0.928 0.025 . . . . . . . . . . . . . . . . . . . . 70 GLY N 52155 1 53 . 1 1 75 75 TRP N N 15 0.901 0.023 . . . . . . . . . . . . . . . . . . . . 71 TRP N 52155 1 54 . 1 1 76 76 THR N N 15 0.872 0.016 . . . . . . . . . . . . . . . . . . . . 72 THR N 52155 1 55 . 1 1 77 77 ARG N N 15 0.797 0.022 . . . . . . . . . . . . . . . . . . . . 73 ARG N 52155 1 56 . 1 1 78 78 SER N N 15 0.823 0.034 . . . . . . . . . . . . . . . . . . . . 74 SER N 52155 1 57 . 1 1 80 80 LEU N N 15 0.797 0.015 . . . . . . . . . . . . . . . . . . . . 76 LEU N 52155 1 58 . 1 1 81 81 ILE N N 15 0.855 0.017 . . . . . . . . . . . . . . . . . . . . 77 ILE N 52155 1 59 . 1 1 82 82 GLU N N 15 0.925 0.025 . . . . . . . . . . . . . . . . . . . . 78 GLU N 52155 1 60 . 1 1 83 83 TYR N N 15 0.967 0.019 . . . . . . . . . . . . . . . . . . . . 79 TYR N 52155 1 61 . 1 1 84 84 TYR N N 15 0.875 0.027 . . . . . . . . . . . . . . . . . . . . 80 TYR N 52155 1 62 . 1 1 85 85 VAL N N 15 0.876 0.025 . . . . . . . . . . . . . . . . . . . . 81 VAL N 52155 1 63 . 1 1 86 86 VAL N N 15 0.88 0.019 . . . . . . . . . . . . . . . . . . . . 82 VAL N 52155 1 64 . 1 1 87 87 ASP N N 15 0.892 0.024 . . . . . . . . . . . . . . . . . . . . 83 ASP N 52155 1 65 . 1 1 88 88 SER N N 15 0.883 0.014 . . . . . . . . . . . . . . . . . . . . 84 SER N 52155 1 66 . 1 1 89 89 TRP N N 15 0.869 0.023 . . . . . . . . . . . . . . . . . . . . 85 TRP N 52155 1 67 . 1 1 90 90 GLY N N 15 0.866 0.041 . . . . . . . . . . . . . . . . . . . . 86 GLY N 52155 1 68 . 1 1 91 91 THR N N 15 0.85 0.027 . . . . . . . . . . . . . . . . . . . . 87 THR N 52155 1 69 . 1 1 92 92 TYR N N 15 0.888 0.023 . . . . . . . . . . . . . . . . . . . . 88 TYR N 52155 1 70 . 1 1 93 93 ARG N N 15 0.973 0.02 . . . . . . . . . . . . . . . . . . . . 89 ARG N 52155 1 71 . 1 1 95 95 THR N N 15 0.73 0.033 . . . . . . . . . . . . . . . . . . . . 91 THR N 52155 1 72 . 1 1 96 96 GLY N N 15 0.682 0.028 . . . . . . . . . . . . . . . . . . . . 92 GLY N 52155 1 73 . 1 1 97 97 THR N N 15 0.837 0.017 . . . . . . . . . . . . . . . . . . . . 93 THR N 52155 1 74 . 1 1 98 98 TYR N N 15 0.913 0.027 . . . . . . . . . . . . . . . . . . . . 94 TYR N 52155 1 75 . 1 1 99 99 LYS N N 15 0.823 0.029 . . . . . . . . . . . . . . . . . . . . 95 LYS N 52155 1 76 . 1 1 100 100 GLY N N 15 0.748 0.026 . . . . . . . . . . . . . . . . . . . . 96 GLY N 52155 1 77 . 1 1 101 101 THR N N 15 0.859 0.015 . . . . . . . . . . . . . . . . . . . . 97 THR N 52155 1 78 . 1 1 102 102 VAL N N 15 0.893 0.014 . . . . . . . . . . . . . . . . . . . . 98 VAL N 52155 1 79 . 1 1 103 103 LYS N N 15 0.884 0.014 . . . . . . . . . . . . . . . . . . . . 99 LYS N 52155 1 80 . 1 1 104 104 SER N N 15 0.855 0.016 . . . . . . . . . . . . . . . . . . . . 100 SER N 52155 1 81 . 1 1 105 105 ASP N N 15 0.876 0.054 . . . . . . . . . . . . . . . . . . . . 101 ASP N 52155 1 82 . 1 1 106 106 GLY N N 15 0.933 0.063 . . . . . . . . . . . . . . . . . . . . 102 GLY N 52155 1 83 . 1 1 107 107 GLY N N 15 0.873 0.022 . . . . . . . . . . . . . . . . . . . . 103 GLY N 52155 1 84 . 1 1 108 108 THR N N 15 0.789 0.017 . . . . . . . . . . . . . . . . . . . . 104 THR N 52155 1 85 . 1 1 109 109 TYR N N 15 0.871 0.015 . . . . . . . . . . . . . . . . . . . . 105 TYR N 52155 1 86 . 1 1 110 110 ASP N N 15 0.872 0.025 . . . . . . . . . . . . . . . . . . . . 106 ASP N 52155 1 87 . 1 1 111 111 ILE N N 15 0.896 0.014 . . . . . . . . . . . . . . . . . . . . 107 ILE N 52155 1 88 . 1 1 112 112 TYR N N 15 0.931 0.018 . . . . . . . . . . . . . . . . . . . . 108 TYR N 52155 1 89 . 1 1 113 113 THR N N 15 0.877 0.023 . . . . . . . . . . . . . . . . . . . . 109 THR N 52155 1 90 . 1 1 114 114 THR N N 15 0.879 0.031 . . . . . . . . . . . . . . . . . . . . 110 THR N 52155 1 91 . 1 1 115 115 THR N N 15 0.819 0.018 . . . . . . . . . . . . . . . . . . . . 111 THR N 52155 1 92 . 1 1 116 116 ARG N N 15 0.811 0.017 . . . . . . . . . . . . . . . . . . . . 112 ARG N 52155 1 93 . 1 1 117 117 TYR N N 15 0.785 0.015 . . . . . . . . . . . . . . . . . . . . 113 TYR N 52155 1 94 . 1 1 118 118 ASN N N 15 0.755 0.016 . . . . . . . . . . . . . . . . . . . . 114 ASN N 52155 1 95 . 1 1 119 119 ALA N N 15 0.861 0.015 . . . . . . . . . . . . . . . . . . . . 115 ALA N 52155 1 96 . 1 1 121 121 SER N N 15 0.916 0.022 . . . . . . . . . . . . . . . . . . . . 117 SER N 52155 1 97 . 1 1 122 122 ILE N N 15 0.903 0.054 . . . . . . . . . . . . . . . . . . . . 118 ILE N 52155 1 98 . 1 1 123 123 ASP N N 15 0.888 0.015 . . . . . . . . . . . . . . . . . . . . 119 ASP N 52155 1 99 . 1 1 124 124 GLY N N 15 0.798 0.015 . . . . . . . . . . . . . . . . . . . . 120 GLY N 52155 1 100 . 1 1 127 127 THR N N 15 0.855 0.023 . . . . . . . . . . . . . . . . . . . . 123 THR N 52155 1 101 . 1 1 128 128 THR N N 15 0.821 0.025 . . . . . . . . . . . . . . . . . . . . 124 THR N 52155 1 102 . 1 1 129 129 PHE N N 15 0.854 0.03 . . . . . . . . . . . . . . . . . . . . 125 PHE N 52155 1 103 . 1 1 131 131 GLN N N 15 0.866 0.023 . . . . . . . . . . . . . . . . . . . . 127 GLN N 52155 1 104 . 1 1 132 132 TYR N N 15 0.805 0.027 . . . . . . . . . . . . . . . . . . . . 128 TYR N 52155 1 105 . 1 1 133 133 TRP N N 15 0.842 0.017 . . . . . . . . . . . . . . . . . . . . 129 TRP N 52155 1 106 . 1 1 134 134 SER N N 15 0.805 0.015 . . . . . . . . . . . . . . . . . . . . 130 SER N 52155 1 107 . 1 1 135 135 VAL N N 15 0.8 0.019 . . . . . . . . . . . . . . . . . . . . 131 VAL N 52155 1 108 . 1 1 136 136 ARG N N 15 0.872 0.033 . . . . . . . . . . . . . . . . . . . . 132 ARG N 52155 1 109 . 1 1 137 137 GLN N N 15 0.878 0.025 . . . . . . . . . . . . . . . . . . . . 133 GLN N 52155 1 110 . 1 1 138 138 SER N N 15 0.895 0.022 . . . . . . . . . . . . . . . . . . . . 134 SER N 52155 1 111 . 1 1 139 139 LYS N N 15 0.944 0.016 . . . . . . . . . . . . . . . . . . . . 135 LYS N 52155 1 112 . 1 1 140 140 ARG N N 15 0.97 0.021 . . . . . . . . . . . . . . . . . . . . 136 ARG N 52155 1 113 . 1 1 142 142 THR N N 15 0.841 0.013 . . . . . . . . . . . . . . . . . . . . 138 THR N 52155 1 114 . 1 1 143 143 GLY N N 15 0.944 0.035 . . . . . . . . . . . . . . . . . . . . 139 GLY N 52155 1 115 . 1 1 144 144 SER N N 15 0.805 0.016 . . . . . . . . . . . . . . . . . . . . 140 SER N 52155 1 116 . 1 1 145 145 ASN N N 15 0.879 0.037 . . . . . . . . . . . . . . . . . . . . 141 ASN N 52155 1 117 . 1 1 146 146 ALA N N 15 0.82 0.021 . . . . . . . . . . . . . . . . . . . . 142 ALA N 52155 1 118 . 1 1 147 147 THR N N 15 0.765 0.019 . . . . . . . . . . . . . . . . . . . . 143 THR N 52155 1 119 . 1 1 148 148 ILE N N 15 0.83 0.021 . . . . . . . . . . . . . . . . . . . . 144 ILE N 52155 1 120 . 1 1 149 149 THR N N 15 0.825 0.024 . . . . . . . . . . . . . . . . . . . . 145 THR N 52155 1 121 . 1 1 150 150 PHE N N 15 0.826 0.016 . . . . . . . . . . . . . . . . . . . . 146 PHE N 52155 1 122 . 1 1 151 151 SER N N 15 0.94 0.013 . . . . . . . . . . . . . . . . . . . . 147 SER N 52155 1 123 . 1 1 152 152 ASN N N 15 0.95 0.018 . . . . . . . . . . . . . . . . . . . . 148 ASN N 52155 1 124 . 1 1 153 153 HIS N N 15 0.883 0.022 . . . . . . . . . . . . . . . . . . . . 149 HIS N 52155 1 125 . 1 1 154 154 VAL N N 15 0.863 0.017 . . . . . . . . . . . . . . . . . . . . 150 VAL N 52155 1 126 . 1 1 155 155 ASN N N 15 0.924 0.014 . . . . . . . . . . . . . . . . . . . . 151 ASN N 52155 1 127 . 1 1 156 156 ALA N N 15 0.918 0.013 . . . . . . . . . . . . . . . . . . . . 152 ALA N 52155 1 128 . 1 1 157 157 TRP N N 15 0.854 0.019 . . . . . . . . . . . . . . . . . . . . 153 TRP N 52155 1 129 . 1 1 158 158 LYS N N 15 0.89 0.018 . . . . . . . . . . . . . . . . . . . . 154 LYS N 52155 1 130 . 1 1 159 159 SER N N 15 0.919 0.014 . . . . . . . . . . . . . . . . . . . . 155 SER N 52155 1 131 . 1 1 160 160 HIS N N 15 0.809 0.022 . . . . . . . . . . . . . . . . . . . . 156 HIS N 52155 1 132 . 1 1 161 161 GLY N N 15 0.908 0.015 . . . . . . . . . . . . . . . . . . . . 157 GLY N 52155 1 133 . 1 1 162 162 MET N N 15 0.845 0.018 . . . . . . . . . . . . . . . . . . . . 158 MET N 52155 1 134 . 1 1 163 163 ASN N N 15 0.834 0.024 . . . . . . . . . . . . . . . . . . . . 159 ASN N 52155 1 135 . 1 1 164 164 LEU N N 15 0.892 0.034 . . . . . . . . . . . . . . . . . . . . 160 LEU N 52155 1 136 . 1 1 165 165 GLY N N 15 0.868 0.039 . . . . . . . . . . . . . . . . . . . . 161 GLY N 52155 1 137 . 1 1 166 166 SER N N 15 0.882 0.031 . . . . . . . . . . . . . . . . . . . . 162 SER N 52155 1 138 . 1 1 167 167 ASN N N 15 0.935 0.017 . . . . . . . . . . . . . . . . . . . . 163 ASN N 52155 1 139 . 1 1 168 168 TRP N N 15 0.835 0.032 . . . . . . . . . . . . . . . . . . . . 164 TRP N 52155 1 140 . 1 1 169 169 ALA N N 15 0.853 0.023 . . . . . . . . . . . . . . . . . . . . 165 ALA N 52155 1 141 . 1 1 170 170 TYR N N 15 0.828 0.019 . . . . . . . . . . . . . . . . . . . . 166 TYR N 52155 1 142 . 1 1 171 171 GLN N N 15 0.919 0.037 . . . . . . . . . . . . . . . . . . . . 167 GLN N 52155 1 143 . 1 1 172 172 VAL N N 15 0.911 0.019 . . . . . . . . . . . . . . . . . . . . 168 VAL N 52155 1 144 . 1 1 173 173 MET N N 15 0.908 0.014 . . . . . . . . . . . . . . . . . . . . 169 MET N 52155 1 145 . 1 1 174 174 ALA N N 15 0.953 0.02 . . . . . . . . . . . . . . . . . . . . 170 ALA N 52155 1 146 . 1 1 175 175 THR N N 15 0.84 0.026 . . . . . . . . . . . . . . . . . . . . 171 THR N 52155 1 147 . 1 1 176 176 GLU N N 15 0.932 0.052 . . . . . . . . . . . . . . . . . . . . 172 GLU N 52155 1 148 . 1 1 177 177 GLY N N 15 1 0.069 . . . . . . . . . . . . . . . . . . . . 173 GLY N 52155 1 149 . 1 1 183 183 SER N N 15 0.892 0.014 . . . . . . . . . . . . . . . . . . . . 179 SER N 52155 1 150 . 1 1 184 184 SER N N 15 0.92 0.013 . . . . . . . . . . . . . . . . . . . . 180 SER N 52155 1 151 . 1 1 185 185 ASN N N 15 0.879 0.016 . . . . . . . . . . . . . . . . . . . . 181 ASN N 52155 1 152 . 1 1 186 186 VAL N N 15 0.873 0.019 . . . . . . . . . . . . . . . . . . . . 182 VAL N 52155 1 153 . 1 1 187 187 THR N N 15 0.866 0.018 . . . . . . . . . . . . . . . . . . . . 183 THR N 52155 1 154 . 1 1 188 188 VAL N N 15 0.88 0.028 . . . . . . . . . . . . . . . . . . . . 184 VAL N 52155 1 155 . 1 1 189 189 TRP N N 15 0.929 0.017 . . . . . . . . . . . . . . . . . . . . 185 TRP N 52155 1 stop_ save_