data_50333 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone relaxation rates for the solute binding protein PiuA bound to Ga(III) 4-LICAM ; _BMRB_accession_number 50333 _BMRB_flat_file_name bmr50333.str _Entry_type original _Submission_date 2020-06-19 _Accession_date 2020-06-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Edmonds Katherine A. . 2 Zhang Yifan . . 3 Wu Hongwei . . 4 Giedroc David P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 251 "T2 relaxation values" 251 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 28056 'Backbone assignments of the apo form of the solute binding protein PiuA' 28057 'Backbone assignments of the solute binding protein PiuA bound to Ga(III) 4-LICAM' 50332 'Backbone relaxation rates for apo form of the solute binding protein PiuA' stop_ _Original_release_date 2020-06-19 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The pneumococcal iron uptake protein A (PiuA) specifically recognizes tetradentate FeIII bis- and mono-catechol complexes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32795535 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yifan . . 2 Edmonds Katherine A. . 3 Raines Daniel J. . 4 Murphy Brennan A. . 5 Wu Hongwei . . 6 Guo Chuchu . . 7 Nolan Elizabeth M. . 8 VanNieuwenhze Michael S. . 9 Duhme-Klair Anne- K. . 10 Giedroc David P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Ga(III) 4-LICAM PiuA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PiuA $entity_1 Ga(III) $entity_GA 4-LICAM $entity_LCM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'iron uptake' 'solute binding for ABC transporter' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Substrate binding protein of ABC transporter' 'iron uptake' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 288 _Mol_residue_sequence ; SHMSAPTEITIKSSLDEVKL SKVPEKIVTFDLGAADTIRA LGFEKNIVGMPTKTVPTYLK DLVGTVKNVGSMKEPDLEAI AALEPDLIIASPRTQKFVDK FKEIAPTVLFQASKDDYWTS TKANIESLASAFGETSTQKA KEELAKLDKSIQEVATKNES SDKKALAILLNEGKMAAFGA KSRFSFLYQTLKFKPTDTKF EDSRHGQEVSFESVKEINPD ILFVINRTLAIGGDNSSNDG VLENALIAETPAAKNGKIIQ LTPDLWYLSGGGLESTKLMI EDIQKALK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 HIS 3 3 MET 4 37 SER 5 38 ALA 6 39 PRO 7 40 THR 8 41 GLU 9 42 ILE 10 43 THR 11 44 ILE 12 45 LYS 13 46 SER 14 47 SER 15 48 LEU 16 49 ASP 17 50 GLU 18 51 VAL 19 52 LYS 20 53 LEU 21 54 SER 22 55 LYS 23 56 VAL 24 57 PRO 25 58 GLU 26 59 LYS 27 60 ILE 28 61 VAL 29 62 THR 30 63 PHE 31 64 ASP 32 65 LEU 33 66 GLY 34 67 ALA 35 68 ALA 36 69 ASP 37 70 THR 38 71 ILE 39 72 ARG 40 73 ALA 41 74 LEU 42 75 GLY 43 76 PHE 44 77 GLU 45 78 LYS 46 79 ASN 47 80 ILE 48 81 VAL 49 82 GLY 50 83 MET 51 84 PRO 52 85 THR 53 86 LYS 54 87 THR 55 88 VAL 56 89 PRO 57 90 THR 58 91 TYR 59 92 LEU 60 93 LYS 61 94 ASP 62 95 LEU 63 96 VAL 64 97 GLY 65 98 THR 66 99 VAL 67 100 LYS 68 101 ASN 69 102 VAL 70 103 GLY 71 104 SER 72 105 MET 73 106 LYS 74 107 GLU 75 108 PRO 76 109 ASP 77 110 LEU 78 111 GLU 79 112 ALA 80 113 ILE 81 114 ALA 82 115 ALA 83 116 LEU 84 117 GLU 85 118 PRO 86 119 ASP 87 120 LEU 88 121 ILE 89 122 ILE 90 123 ALA 91 124 SER 92 125 PRO 93 126 ARG 94 127 THR 95 128 GLN 96 129 LYS 97 130 PHE 98 131 VAL 99 132 ASP 100 133 LYS 101 134 PHE 102 135 LYS 103 136 GLU 104 137 ILE 105 138 ALA 106 139 PRO 107 140 THR 108 141 VAL 109 142 LEU 110 143 PHE 111 144 GLN 112 145 ALA 113 146 SER 114 147 LYS 115 148 ASP 116 149 ASP 117 150 TYR 118 151 TRP 119 152 THR 120 153 SER 121 154 THR 122 155 LYS 123 156 ALA 124 157 ASN 125 158 ILE 126 159 GLU 127 160 SER 128 161 LEU 129 162 ALA 130 163 SER 131 164 ALA 132 165 PHE 133 166 GLY 134 167 GLU 135 168 THR 136 169 SER 137 170 THR 138 171 GLN 139 172 LYS 140 173 ALA 141 174 LYS 142 175 GLU 143 176 GLU 144 177 LEU 145 178 ALA 146 179 LYS 147 180 LEU 148 181 ASP 149 182 LYS 150 183 SER 151 184 ILE 152 185 GLN 153 186 GLU 154 187 VAL 155 188 ALA 156 189 THR 157 190 LYS 158 191 ASN 159 192 GLU 160 193 SER 161 194 SER 162 195 ASP 163 196 LYS 164 197 LYS 165 198 ALA 166 199 LEU 167 200 ALA 168 201 ILE 169 202 LEU 170 203 LEU 171 204 ASN 172 205 GLU 173 206 GLY 174 207 LYS 175 208 MET 176 209 ALA 177 210 ALA 178 211 PHE 179 212 GLY 180 213 ALA 181 214 LYS 182 215 SER 183 216 ARG 184 217 PHE 185 218 SER 186 219 PHE 187 220 LEU 188 221 TYR 189 222 GLN 190 223 THR 191 224 LEU 192 225 LYS 193 226 PHE 194 227 LYS 195 228 PRO 196 229 THR 197 230 ASP 198 231 THR 199 232 LYS 200 233 PHE 201 234 GLU 202 235 ASP 203 236 SER 204 237 ARG 205 238 HIS 206 239 GLY 207 240 GLN 208 241 GLU 209 242 VAL 210 243 SER 211 244 PHE 212 245 GLU 213 246 SER 214 247 VAL 215 248 LYS 216 249 GLU 217 250 ILE 218 251 ASN 219 252 PRO 220 253 ASP 221 254 ILE 222 255 LEU 223 256 PHE 224 257 VAL 225 258 ILE 226 259 ASN 227 260 ARG 228 261 THR 229 262 LEU 230 263 ALA 231 264 ILE 232 265 GLY 233 266 GLY 234 267 ASP 235 268 ASN 236 269 SER 237 270 SER 238 271 ASN 239 272 ASP 240 273 GLY 241 274 VAL 242 275 LEU 243 276 GLU 244 277 ASN 245 278 ALA 246 279 LEU 247 280 ILE 248 281 ALA 249 282 GLU 250 283 THR 251 284 PRO 252 285 ALA 253 286 ALA 254 287 LYS 255 288 ASN 256 289 GLY 257 290 LYS 258 291 ILE 259 292 ILE 260 293 GLN 261 294 LEU 262 295 THR 263 296 PRO 264 297 ASP 265 298 LEU 266 299 TRP 267 300 TYR 268 301 LEU 269 302 SER 270 303 GLY 271 304 GLY 272 305 GLY 273 306 LEU 274 307 GLU 275 308 SER 276 309 THR 277 310 LYS 278 311 LEU 279 312 MET 280 313 ILE 281 314 GLU 282 315 ASP 283 316 ILE 284 317 GLN 285 318 LYS 286 319 ALA 287 320 LEU 288 321 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_GA (GALLIUM (III) ION)" _BMRB_code GA _PDB_code GA _Molecular_mass 69.723 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons GA GA GA . 3 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_LCM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_LCM (N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide))" _BMRB_code LCM _PDB_code LCM _Molecular_mass 360.361 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? N8 N8 N . 0 . ? O9 O9 O . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? N14 N14 N . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? O17 O17 O . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? O23 O23 O . 0 . ? O24 O24 O . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? H1 H1 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? HN8 HN8 H . 0 . ? H10 H10 H . 0 . ? H10A H10A H . 0 . ? H11 H11 H . 0 . ? H11A H11A H . 0 . ? H12 H12 H . 0 . ? H12A H12A H . 0 . ? H13 H13 H . 0 . ? H13A H13A H . 0 . ? HN14 HN14 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? HO23 HO23 H . 0 . ? HO24 HO24 H . 0 . ? HO25 HO25 H . 0 . ? HO26 HO26 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C2 O26 ? ? DOUB C3 C4 ? ? SING C3 O25 ? ? SING C4 C5 ? ? SING C4 C7 ? ? DOUB C5 C6 ? ? SING C7 N8 ? ? DOUB C7 O9 ? ? SING N8 C10 ? ? SING C10 C11 ? ? SING C11 C12 ? ? SING C12 C13 ? ? SING C13 N14 ? ? SING N14 C15 ? ? SING C15 C16 ? ? DOUB C15 O17 ? ? DOUB C16 C18 ? ? SING C16 C22 ? ? SING C18 C19 ? ? SING C18 O23 ? ? DOUB C19 C20 ? ? SING C19 O24 ? ? SING C20 C21 ? ? DOUB C21 C22 ? ? SING C1 H1 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING N8 HN8 ? ? SING C10 H10 ? ? SING C10 H10A ? ? SING C11 H11 ? ? SING C11 H11A ? ? SING C12 H12 ? ? SING C12 H12A ? ? SING C13 H13 ? ? SING C13 H13A ? ? SING N14 HN14 ? ? SING C20 H20 ? ? SING C21 H21 ? ? SING C22 H22 ? ? SING O23 HO23 ? ? SING O24 HO24 ? ? SING O25 HO25 ? ? SING O26 HO26 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae D39 spd_1652 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pSUMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.54 mM [U-15N] D2O 10 % [U-2H] DSS 0.3 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' MES 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 4.0.7 loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE NEO' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_T1/R1_relaxation_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_1 save_ save_1H-15N_heteronoe_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N heteronoe' _Sample_label $sample_1 save_ save_T2/R2_relaxation_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_1 save_ save_15N_relaxation_dispersion_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N relaxation dispersion' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_heteronucl_T1_relaxation_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $software_1 $software_2 $software_3 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name PiuA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 5 ALA N 1.074469 0.12582836 2 7 THR N 0.85258767 0.07586645 3 8 GLU N 0.79837825 0.03599187 4 9 ILE N 1.01912493 0.0249726 5 10 THR N 1.09022045 0.05227404 6 11 ILE N 1.16869565 0.04935716 7 12 LYS N 1.06244947 0.05324682 8 13 SER N 1.18958923 0.07844429 9 15 LEU N 1.05107299 0.06508407 10 17 GLU N 0.97910286 0.05134547 11 18 VAL N 1.15888814 0.06576024 12 19 LYS N 1.17361917 0.0620718 13 20 LEU N 1.14182363 0.03398664 14 21 SER N 1.21876709 0.09705828 15 22 LYS N 1.16548487 0.0537524 16 23 VAL N 1.27511767 0.02504683 17 25 GLU N 1.17898696 0.0239997 18 26 LYS N 1.03033514 0.01651026 19 27 ILE N 1.13869332 0.03478634 20 28 VAL N 1.06987981 0.01633568 21 29 THR N 1.0087473 0.0211387 22 30 PHE N 1.10272283 0.06791457 23 31 ASP N 1.35572745 0.09193913 24 32 LEU N 1.25448805 0.08875289 25 33 GLY N 1.07203132 0.04198918 26 34 ALA N 1.04606289 0.02182782 27 35 ALA N 1.10386178 0.02226058 28 36 ASP N 1.1803102 0.0573278 29 37 THR N 1.04133637 0.02545275 30 39 ARG N 1.11900772 0.04151012 31 40 ALA N 1.07255138 0.03868267 32 41 LEU N 1.08940665 0.02296187 33 42 GLY N 1.29535032 0.06076034 34 43 PHE N 1.22310241 0.03530686 35 44 GLU N 1.08887909 0.03938541 36 45 LYS N 0.97042265 0.01072477 37 47 ILE N 1.03856483 0.01611613 38 48 VAL N 1.00296321 0.0248101 39 49 GLY N 1.04651302 0.02403152 40 50 MET N 1.05661019 0.02905964 41 52 THR N 1.15998438 0.07493086 42 53 LYS N 0.96674779 0.04769823 43 54 THR N 1.18698932 0.12561516 44 55 VAL N 1.13288912 0.08680468 45 57 THR N 1.2556185 0.06647695 46 58 TYR N 1.1000411 0.06057061 47 59 LEU N 1.18365979 0.05035239 48 61 ASP N 1.02075035 0.03313436 49 62 LEU N 1.28533901 0.04393852 50 63 VAL N 1.20377938 0.0443809 51 64 GLY N 1.07208565 0.05189927 52 65 THR N 1.16914705 0.06101777 53 66 VAL N 1.29227774 0.06432644 54 67 LYS N 1.10136395 0.02762027 55 68 ASN N 1.11069019 0.0434235 56 69 VAL N 1.16829181 0.04081303 57 70 GLY N 1.06646095 0.0524591 58 71 SER N 1.14521646 0.06575361 59 72 MET N 1.18488588 0.08373105 60 73 LYS N 1.02505135 0.08294528 61 74 GLU N 1.04993965 0.09996125 62 76 ASP N 1.12802848 0.0439085 63 77 LEU N 1.19130264 0.02125491 64 78 GLU N 1.25024732 0.01314866 65 79 ALA N 1.23357321 0.01292723 66 80 ILE N 1.1818517 0.01342368 67 81 ALA N 1.19469025 0.03068902 68 82 ALA N 1.19563896 0.00989876 69 83 LEU N 1.20267 0.02707616 70 84 GLU N 1.11136988 0.02722204 71 86 ASP N 1.11443104 0.03680998 72 87 LEU N 1.07307753 0.0257533 73 88 ILE N 1.08295762 0.03445979 74 89 ILE N 1.05626475 0.03591795 75 90 ALA N 1.1558058 0.04843981 76 91 SER N 1.12450983 0.05847809 77 93 ARG N 1.08003885 0.06529596 78 94 THR N 1.10228059 0.0842561 79 95 GLN N 1.22112029 0.05145184 80 96 LYS N 1.18993668 0.07150401 81 97 PHE N 1.13667208 0.03289928 82 98 VAL N 1.26146236 0.04298531 83 99 ASP N 1.21510149 0.04634462 84 100 LYS N 1.3942107 0.01187311 85 101 PHE N 1.21281919 0.0176464 86 102 LYS N 1.19074853 0.01763429 87 103 GLU N 1.36320543 0.03242737 88 105 ALA N 1.16770987 0.01323407 89 107 THR N 1.11156306 0.02067814 90 108 VAL N 1.05708802 0.02572555 91 109 LEU N 1.10255232 0.04356248 92 110 PHE N 1.08450708 0.08263458 93 111 GLN N 1.19132705 0.07652888 94 112 ALA N 1.18782428 0.10798393 95 113 SER N 0.9373362 0.08518392 96 114 LYS N 1.17741274 0.12391358 97 115 ASP N 1.18608868 0.12537113 98 116 ASP N 1.11159978 0.10970305 99 117 TYR N 1.24167154 0.11876061 100 118 TRP N 1.24595636 0.09786485 101 119 THR N 1.28426089 0.12179277 102 120 SER N 1.25540819 0.12629902 103 121 THR N 1.25264932 0.08806918 104 122 LYS N 1.13993546 0.05153726 105 123 ALA N 1.27676711 0.06375565 106 124 ASN N 1.2317872 0.05479953 107 125 ILE N 1.19553442 0.03979729 108 126 GLU N 1.17556875 0.04205181 109 127 SER N 1.33177895 0.06316381 110 129 ALA N 1.18424707 0.0323442 111 130 SER N 1.24473476 0.07208985 112 131 ALA N 1.29761874 0.06643109 113 132 PHE N 1.25867299 0.03826625 114 133 GLY N 1.14162045 0.05686323 115 134 GLU N 1.3159917 0.12162358 116 135 THR N 1.29945814 0.18995861 117 136 SER N 1.22464456 0.08949075 118 137 THR N 1.30435451 0.07907385 119 138 GLN N 1.22293381 0.06734004 120 139 LYS N 1.25933875 0.03936247 121 140 ALA N 1.29293398 0.03513945 122 141 LYS N 1.2552921 0.01872269 123 142 GLU N 1.23575703 0.01482193 124 143 GLU N 1.23835712 0.02830907 125 144 LEU N 1.28731404 0.03630442 126 145 ALA N 1.24738811 0.02221029 127 146 LYS N 1.22578309 0.02187152 128 147 LEU N 1.25293271 0.00786553 129 148 ASP N 1.29682098 0.0198666 130 149 LYS N 1.20542762 0.01243382 131 150 SER N 1.29454818 0.03990647 132 151 ILE N 1.32922491 0.03358341 133 152 GLN N 1.22452667 0.01891494 134 155 ALA N 1.26504213 0.03506994 135 156 THR N 1.23459814 0.05973352 136 157 LYS N 1.19649697 0.02849007 137 158 ASN N 1.26978457 0.04493623 138 159 GLU N 1.21981492 0.07047096 139 160 SER N 1.20256089 0.10120031 140 161 SER N 1.4089897 0.14959652 141 162 ASP N 1.3132458 0.16685612 142 164 LYS N 1.36638841 0.06182164 143 165 ALA N 1.14348816 0.04877298 144 166 LEU N 1.08795068 0.04105287 145 167 ALA N 1.09532001 0.08371145 146 168 ILE N 1.07355587 0.03114562 147 169 LEU N 1.09920953 0.06466834 148 170 LEU N 1.21091211 0.04921963 149 171 ASN N 1.2426167 0.07315907 150 172 GLU N 1.11915207 0.060189 151 173 GLY N 1.12843089 0.04703284 152 174 LYS N 1.2840512 0.05576698 153 175 MET N 1.25009173 0.03690812 154 176 ALA N 1.11938032 0.0492347 155 177 ALA N 1.08106683 0.05099012 156 178 PHE N 1.13485512 0.05962095 157 179 GLY N 1.23880323 0.10207957 158 180 ALA N 1.1460876 0.08514088 159 182 SER N 1.08269285 0.09898352 160 184 PHE N 1.13630113 0.10187728 161 186 PHE N 0.99859964 0.05627773 162 187 LEU N 1.08911067 0.04735046 163 188 TYR N 1.16917075 0.06292065 164 189 GLN N 1.1642733 0.07982986 165 190 THR N 1.12607402 0.06301334 166 191 LEU N 1.05880829 0.04039511 167 192 LYS N 1.16343499 0.05564165 168 193 PHE N 1.19562684 0.06440359 169 194 LYS N 1.13874098 0.05839181 170 196 THR N 1.21038259 0.08946074 171 197 ASP N 1.27141289 0.09666743 172 198 THR N 1.15375157 0.1016897 173 199 LYS N 1.26166872 0.0812005 174 200 PHE N 1.23692212 0.05881618 175 201 GLU N 1.19413925 0.0738997 176 202 ASP N 1.10409799 0.17934527 177 205 HIS N 1.11176488 0.11657574 178 206 GLY N 1.28915319 0.13149868 179 207 GLN N 1.13158144 0.07131983 180 208 GLU N 1.11344358 0.04923098 181 209 VAL N 1.05179283 0.03790587 182 210 SER N 1.17346838 0.07299692 183 211 PHE N 1.15046485 0.05299515 184 212 GLU N 1.09320428 0.04375146 185 214 VAL N 1.05642946 0.03451205 186 215 LYS N 1.10700694 0.03492165 187 217 ILE N 1.06105731 0.026152 188 218 ASN N 1.04978301 0.03386343 189 220 ASP N 1.1480336 0.04453082 190 221 ILE N 1.12921853 0.04070164 191 222 LEU N 1.03456446 0.02118919 192 223 PHE N 1.12134613 0.03158447 193 224 VAL N 1.09239493 0.03638334 194 225 ILE N 1.14195683 0.04509282 195 226 ASN N 1.06076364 0.05791183 196 227 ARG N 1.26886663 0.08894977 197 228 THR N 1.25646473 0.08993033 198 229 LEU N 1.16655129 0.05663006 199 230 ALA N 1.18402501 0.06200449 200 231 ILE N 1.32156799 0.06835122 201 232 GLY N 1.11321776 0.05911426 202 233 GLY N 0.97250509 0.06407969 203 234 ASP N 1.2541538 0.12433273 204 235 ASN N 1.19816663 0.14201871 205 236 SER N 1.18973966 0.13125863 206 237 SER N 1.17696334 0.11362251 207 239 ASP N 1.15675217 0.08888763 208 240 GLY N 1.22717208 0.08945353 209 241 VAL N 1.25654717 0.0464378 210 242 LEU N 1.16393259 0.03568373 211 243 GLU N 1.15850834 0.0355302 212 244 ASN N 1.28931779 0.02930994 213 245 ALA N 1.100338 0.06053336 214 246 LEU N 1.05143381 0.03039404 215 247 ILE N 1.1387711 0.0209042 216 248 ALA N 1.06277931 0.03829594 217 249 GLU N 1.14023672 0.02729905 218 250 THR N 1.08631867 0.00937778 219 252 ALA N 1.01573782 0.01170806 220 253 ALA N 1.08947202 0.01942407 221 255 ASN N 1.11488664 0.03684943 222 256 GLY N 1.13075575 0.03491417 223 257 LYS N 1.31746337 0.03584867 224 258 ILE N 1.09057652 0.02109209 225 259 ILE N 1.11528511 0.03428916 226 260 GLN N 1.09041866 0.04165512 227 261 LEU N 1.20719975 0.05241294 228 262 THR N 1.18256789 0.09904345 229 264 ASP N 1.17684645 0.05383327 230 265 LEU N 1.20383191 0.06044448 231 266 TRP N 1.13940609 0.05442508 232 267 TYR N 1.04443442 0.05815265 233 268 LEU N 1.16183976 0.0811616 234 269 SER N 1.36106709 0.08434435 235 270 GLY N 1.18727125 0.05324407 236 271 GLY N 1.21456734 0.06697871 237 272 GLY N 1.25176824 0.05561083 238 273 LEU N 1.1916773 0.03435801 239 274 GLU N 1.12050379 0.02768107 240 275 SER N 1.20680559 0.02765655 241 276 THR N 1.25180171 0.02413369 242 277 LYS N 1.26056826 0.01803538 243 278 LEU N 1.14125915 0.0169946 244 279 MET N 1.30183478 0.05173851 245 280 ILE N 1.26682674 0.0344012 246 283 ILE N 1.28616598 0.03341303 247 284 GLN N 1.14092987 0.04069889 248 285 LYS N 1.10344785 0.04424237 249 286 ALA N 1.18039612 0.03372977 250 287 LEU N 1.06927494 0.02091274 251 288 LYS N 0.99956703 0.01727295 stop_ save_ save_heteronucl_T2_relaxation_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $software_1 $software_2 $software_3 stop_ loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name PiuA _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 5 ALA N 0.3715375 0.02250538 1.516669516 0.973058684 2 7 THR N 0.25678418 0.00615286 0.011854191 0.454499991 3 8 GLU N 0.18797621 0.00148324 0.87653314 0.579430399 4 9 ILE N 0.07947723 0.0008128 2.633682525 0.892939035 5 10 THR N 0.0708578 0.00054901 2.11061E-15 0.546878712 6 11 ILE N 0.06174645 0.00035647 1.887577011 0.297342107 7 12 LYS N 0.05759767 0.00104851 5.269064756 1.995069246 8 13 SER N 0.05976504 0.00051073 0.096833898 0.601615374 9 15 LEU N 0.06072428 0.00058257 0.798553012 0.756912944 10 17 GLU N 0.06664545 0.00097955 2.432765209 0.600581352 11 18 VAL N 0.05952796 0.00054956 1.811812872 0.959613084 12 19 LYS N 0.06638564 0.00088549 2.920664696 0.941607941 13 20 LEU N 0.06757691 0.00071428 0.180253445 0.576914976 14 21 SER N 0.06608885 0.00088261 0.184529149 0.591283013 15 22 LYS N 0.05899349 0.00059841 0.638308832 0.287235177 16 23 VAL N 0.06765149 0.00075388 1.424023696 0.696175295 17 25 GLU N 0.06393663 0.00062272 1.907472887 0.846332162 18 26 LYS N 0.0677635 0.00073075 1.442480612 0.749276356 19 27 ILE N 0.06866177 0.00091765 6.98349E-09 0.784573296 20 28 VAL N 0.05648713 0.00126367 6.65314E-08 1.420563431 21 29 THR N 0.05429691 0.00080465 6.99925E-12 0.401851672 22 30 PHE N 0.05591684 0.00139104 2.111494684 0.786937005 23 31 ASP N 0.04689548 0.00049482 1.81405E-13 0.661563628 24 32 LEU N 0.05592206 0.00124657 2.084111163 2.805768654 25 33 GLY N 0.06228264 0.00069501 2.991726003 2.105814565 26 34 ALA N 0.05617149 0.00064721 0.361801358 0.401876298 27 35 ALA N 0.05641433 0.00089564 0.172765227 0.452544119 28 36 ASP N 0.05313648 0.00067581 1.342882279 0.593238857 29 37 THR N 0.05976364 0.00045458 2.985445881 0.828022631 30 39 ARG N 0.05083691 0.00039394 1.47014E-07 0.372816366 31 40 ALA N 0.05661211 0.00074312 3.429349647 1.340623149 32 41 LEU N 0.06078772 0.0004515 0.745381844 0.558739346 33 42 GLY N 0.05075078 0.00044381 2.9705E-09 8.140408666 34 43 PHE N 0.05136278 0.0001691 0.123575068 0.304527339 35 44 GLU N 0.05883075 0.00122246 9.11946E-13 0.631031405 36 45 LYS N 0.05543974 0.00072938 0.430600569 0.406062634 37 47 ILE N 0.05536159 0.00032687 1.988414621 0.583928833 38 48 VAL N 0.05897372 0.00122109 0.766528564 0.70520264 39 49 GLY N 0.05537197 0.00092154 1.420239777 1.615804081 40 50 MET N 0.06053899 0.00135281 2.276961298 0.867605029 41 52 THR N 0.06356229 0.00068503 2.647602943 0.542485011 42 53 LYS N 0.05626386 0.00091669 0.834291091 0.677740617 43 54 THR N 0.05729157 0.00145072 8.49387098 1.903671435 44 55 VAL N 0.0746344 0.00084676 5.607749874 0.687414029 45 57 THR N 0.05182234 0.00041905 1.44881E-08 0.51961452 46 58 TYR N 0.05148 0.00068541 0.403495714 0.357321744 47 59 LEU N 0.04943394 0.00029823 2.858383785 0.501847002 48 61 ASP N 0.05784548 0.00087933 0.103724873 0.506532591 49 62 LEU N 0.05129392 0.0005782 1.003066727 0.573049423 50 63 VAL N 0.05441238 0.00085262 0.696311715 0.574223301 51 64 GLY N 0.06553494 0.00057445 0.344608306 4.869786056 52 65 THR N 0.060884 0.00047244 1.230950272 1.770311451 53 66 VAL N 0.06483077 0.00064681 1.994453652 0.773078516 54 67 LYS N 0.05877554 0.00045884 2.39663E-12 0.887177752 55 68 ASN N 0.05998079 0.00060218 0.791978408 0.294017586 56 69 VAL N 0.06230697 0.00084716 1.748171703 0.630734833 57 70 GLY N 0.06355916 0.00054158 0.494765242 0.796873206 58 71 SER N 0.06044984 0.00066362 2.957342873 0.249266614 59 72 MET N 0.05962893 0.00069445 3.666640804 0.803321974 60 73 LYS N 0.05792698 0.00095731 9.658345625 2.088453741 61 74 GLU N 0.06037603 0.00114759 7.24546098 1.042554136 62 76 ASP N 0.06340878 0.00055535 0.694670808 0.241328395 63 77 LEU N 0.05816057 0.00060363 1.751364606 0.392192328 64 78 GLU N 0.05046907 0.00029065 9.28478E-13 0.365010802 65 79 ALA N 0.05085394 0.00055588 1.724278934 0.555583582 66 80 ILE N 0.05602333 0.00089349 0.335417013 0.814344016 67 81 ALA N 0.05065717 0.00042538 1.31281E-10 0.372736998 68 82 ALA N 0.04791665 0.00034831 6.90563E-12 0.182993334 69 83 LEU N 0.05308735 0.0005472 1.26877109 0.550648863 70 84 GLU N 0.05993835 0.00103129 3.303256727 0.99547813 71 86 ASP N 0.05483198 0.00142719 1.098363878 0.799982482 72 87 LEU N 0.06208525 0.00147438 6.83423E-11 0.551232994 73 88 ILE N 0.06134417 0.00075448 3.104039733 1.112161864 74 89 ILE N 0.06140221 0.00102038 4.527190971 1.445147022 75 90 ALA N 0.06138684 0.0012815 1.916176546 1.254897499 76 91 SER N 0.06133428 0.00154233 3.553347082 1.420577159 77 93 ARG N 0.06566794 0.00071858 0.763820927 0.917641501 78 94 THR N 0.05915707 0.00062234 10.29389942 5.075258997 79 95 GLN N 0.04784039 0.00079716 2.88564499 0.837354234 80 96 LYS N 0.05157487 0.00076748 0.367218214 0.337675892 81 97 PHE N 0.05681994 0.00055735 2.062910392 0.336584901 82 98 VAL N 0.04640049 0.00030119 0.364638784 0.34117854 83 99 ASP N 0.05337951 0.00075487 0.144884122 0.714432642 84 100 LYS N 0.04933695 0.00053912 0.156959658 0.877675994 85 101 PHE N 0.05151262 0.00055266 1.56922E-09 0.54105504 86 102 LYS N 0.04818998 0.00089711 4.27892E-08 0.777179233 87 103 GLU N 0.04837391 0.00043284 1.693090633 0.461285449 88 105 ALA N 0.0506736 0.00034414 0.308731043 0.624136563 89 107 THR N 0.0589145 0.00038815 0.135582363 0.54409429 90 108 VAL N 0.05352884 0.0005407 0.878707189 0.932721629 91 109 LEU N 0.0543822 0.00091873 0.882792893 0.53872637 92 110 PHE N 0.06041323 0.00224368 1.33398E-12 3.108370373 93 111 GLN N 0.0612023 0.00089547 1.686713348 0.689120654 94 112 ALA N 0.06783402 0.0013827 1.653820761 1.150425669 95 113 SER N 0.07033702 0.00109427 0.493251345 0.769217188 96 114 LYS N 0.06939463 0.00142505 1.229912827 1.170414121 97 115 ASP N 0.06058275 0.00028018 3.10827084 0.351965305 98 116 ASP N 0.07201325 0.00058295 2.660944581 0.50190435 99 117 TYR N 0.05343516 0.00066135 2.648565973 0.688015694 100 118 TRP N 0.05929808 0.0008098 0.671416133 0.924400643 101 119 THR N 0.05234797 0.00064234 0.7482737 0.315676115 102 120 SER N 0.05030489 0.00067129 3.013503748 0.495976069 103 121 THR N 0.04944004 0.00050367 0.393235214 0.90207624 104 122 LYS N 0.05021632 0.00051554 0.01618972 0.555613247 105 123 ALA N 0.05007986 0.00069328 0.992038743 0.638672699 106 124 ASN N 0.04866843 0.00031607 1.911027167 0.419912818 107 125 ILE N 0.05143959 0.00054646 0.130571646 0.528915801 108 126 GLU N 0.04896613 0.00039451 3.57585E-10 0.43662222 109 127 SER N 0.04994564 0.00029459 1.428570822 0.350527632 110 129 ALA N 0.0500895 0.00045445 1.049369886 0.655791011 111 130 SER N 0.05478149 0.00106497 3.675712269 1.588093326 112 131 ALA N 0.04518875 0.00140247 2.106985168 0.961505109 113 132 PHE N 0.0513937 0.00051654 4.580886121 2.591071983 114 133 GLY N 0.06087772 0.00095713 2.764552466 2.150372338 115 134 GLU N 0.05173847 0.00041911 1.113272716 0.399783787 116 135 THR N 0.05316265 0.00126469 9.17195E-15 1.199600947 117 136 SER N 0.05202702 0.0004478 0.471927023 0.632337408 118 137 THR N 0.04794568 0.00034706 6.18045E-08 0.467975582 119 138 GLN N 0.04831522 0.00085369 2.33666E-09 0.591007904 120 139 LYS N 0.05412991 0.00068585 6.66987E-13 0.665531554 121 140 ALA N 0.04781941 0.0005711 1.08479E-09 0.644697964 122 141 LYS N 0.05021452 0.00077553 1.032898795 0.197719564 123 142 GLU N 0.04727637 0.000229 0.292122749 0.792981279 124 143 GLU N 0.04966177 0.00064681 0.265609954 0.727922677 125 144 LEU N 0.04527266 0.00072199 0.07234449 0.576002534 126 145 ALA N 0.04562526 0.00046631 1.20982E-12 0.555412662 127 146 LYS N 0.05345741 0.00066998 8.25031E-09 0.326838381 128 147 LEU N 0.04711318 0.00041008 0.547852295 0.860550894 129 148 ASP N 0.04598612 0.0004117 0.145009219 0.558091452 130 149 LYS N 0.04866251 0.00020266 7.70903E-08 0.339206841 131 150 SER N 0.04926812 0.00055959 0.057392021 0.498447143 132 151 ILE N 0.04758051 0.00049768 0.877749037 0.783903382 133 152 GLN N 0.04816189 0.0003514 0.434663567 0.270837305 134 155 ALA N 0.04722718 0.00076885 0.071535325 0.531822458 135 156 THR N 0.05635266 0.00037927 2.886181587 0.99244911 136 157 LYS N 0.05220891 0.00031278 0.181957702 0.524257634 137 158 ASN N 0.05287117 0.00072531 5.41582E-12 0.43419192 138 159 GLU N 0.05520817 0.00042509 1.138E-12 0.58934993 139 160 SER N 0.07050885 0.00081404 1.281190992 0.915170823 140 161 SER N 0.05963413 0.00038261 1.543348353 0.47341418 141 162 ASP N 0.07214616 0.00108823 5.53436308 1.334420523 142 164 LYS N 0.0519717 0.00083396 1.801210129 0.788109329 143 165 ALA N 0.05914995 0.00051634 3.379674171 1.321345433 144 166 LEU N 0.0607785 0.00173061 2.021539019 1.237265892 145 167 ALA N 0.05767047 0.00091047 8.137811256 3.037679036 146 168 ILE N 0.06557743 0.00105135 4.10215536 0.472311382 147 169 LEU N 0.05871834 0.00065129 5.789587671 0.538395028 148 170 LEU N 0.0575914 0.00065174 8.304770219 0.879827997 149 171 ASN N 0.05217431 0.00027614 0.689586759 1.378159894 150 172 GLU N 0.06075433 0.0007833 1.151799008 0.596751929 151 173 GLY N 0.05412435 0.00247408 7.791653068 3.156850025 152 174 LYS N 0.05021326 0.00096431 0.76399663 0.523977809 153 175 MET N 0.0568601 0.00040814 3.458314446 0.300817115 154 176 ALA N 0.06236214 0.00081528 4.551841034 0.445066061 155 177 ALA N 0.05992715 0.00112562 4.586600281 0.558997039 156 178 PHE N 0.0613528 0.00098314 4.872340487 0.448037601 157 179 GLY N 0.05678034 0.00096085 6.527391244 3.044571996 158 180 ALA N 0.0525523 0.00033336 2.685735858 0.43542063 159 182 SER N 0.10060137 0.00084498 2.777602355 0.328863044 160 184 PHE N 0.05539748 0.00115499 3.830653264 0.265110397 161 186 PHE N 0.05586194 0.00048442 4.591781559 0.704893122 162 187 LEU N 0.05293845 0.00225005 5.760270872 0.704262497 163 188 TYR N 0.05907709 0.00099334 1.548796045 0.868674575 164 189 GLN N 0.06016265 0.00074737 1.11600944 0.625589498 165 190 THR N 0.0673469 0.0009077 3.268438881 0.601396141 166 191 LEU N 0.06287651 0.00060858 1.239711853 0.666531211 167 192 LYS N 0.05250558 0.00146483 9.996616292 3.604302987 168 193 PHE N 0.05014723 0.00106702 1.153218064 0.809042205 169 194 LYS N 0.06206581 0.00085312 2.003192794 0.992703254 170 196 THR N 0.05774853 0.00049577 1.551268323 1.640443215 171 197 ASP N 0.05425449 0.00080153 0.530965108 0.687139974 172 198 THR N 0.08713752 0.00125656 1.642692126 0.536243773 173 199 LYS N 0.06396747 0.00078769 2.390333051 0.4676551 174 200 PHE N 0.06535171 0.00043114 3.511986988 0.265550248 175 201 GLU N 0.06102696 0.00108095 6.599906152 0.775276172 176 202 ASP N 0.06524094 0.00167708 13.22037256 1.154915444 177 205 HIS N 0.06078077 0.00058685 7.852005273 0.893483088 178 206 GLY N 0.05152997 0.0006058 8.355203674 1.968151906 179 207 GLN N 0.05872368 0.00084354 3.632355062 0.364686549 180 208 GLU N 0.05761788 0.00050632 7.214372143 2.022889698 181 209 VAL N 0.05523812 0.00033063 . . 182 210 SER N 0.06705092 0.0008822 1.444086352 0.480788667 183 211 PHE N 0.05748684 0.00057856 0.369498554 0.201595806 184 212 GLU N 0.06083073 0.00100876 0.371977616 0.719005049 185 214 VAL N 0.05846943 0.00042222 3.27116E-10 0.56644518 186 215 LYS N 0.05606216 0.00037255 1.06554303 0.928840593 187 217 ILE N 0.05701296 0.00036467 0.403392092 0.581852141 188 218 ASN N 0.08072523 0.00243933 0.893753557 0.515297418 189 220 ASP N 0.05688966 0.00088063 0.929592214 0.497650016 190 221 ILE N 0.06180753 0.00086444 1.10661E-13 0.380437538 191 222 LEU N 0.05810505 0.00079429 2.110415355 1.52656091 192 223 PHE N 0.06135177 0.00125318 3.591021321 0.800721204 193 224 VAL N 0.0639882 0.00044599 1.017223474 0.807905301 194 225 ILE N 0.05951493 0.0011902 8.812297558 1.408178296 195 226 ASN N 0.06365264 0.0009991 4.209026196 0.851308087 196 227 ARG N 0.05257056 0.00109791 5.466690578 1.509698056 197 228 THR N 0.05199189 0.0003075 0.424045176 0.488437809 198 229 LEU N 0.05327777 0.00050568 0.122009091 0.572833991 199 230 ALA N 0.05253571 0.00050103 1.13333E-10 0.690477097 200 231 ILE N 0.05402452 0.0010406 0.508935651 8.95838032 201 232 GLY N 0.06274541 0.00066112 3.482799152 1.779603881 202 233 GLY N 0.08365481 0.00131041 1.797296897 0.991105776 203 234 ASP N 0.06997621 0.00054491 1.789163599 0.847905341 204 235 ASN N 0.06719081 0.00053356 2.633710975 0.780644795 205 236 SER N 0.05310127 0.00042171 2.35617E-08 0.478698446 206 237 SER N 0.05605689 0.00102362 0.844903008 0.644402829 207 239 ASP N 0.06076949 0.00099138 1.8598042 0.851484906 208 240 GLY N 0.07284667 0.00113309 2.31920958 0.970876302 209 241 VAL N 0.05428006 0.00048685 7.61791E-14 0.951647249 210 242 LEU N 0.06075595 0.00062421 1.853750642 0.91956335 211 243 GLU N 0.06302616 0.00057641 0.490700895 0.60052862 212 244 ASN N 0.05215026 0.00053446 3.41924E-14 0.540071155 213 245 ALA N 0.06149449 0.00136969 2.475748059 1.911071724 214 246 LEU N 0.05947693 0.0004631 0.414103329 0.301797545 215 247 ILE N 0.06474415 0.00107595 0.302080882 0.224204795 216 248 ALA N 0.05751362 0.00043692 3.26386E-11 0.395359769 217 249 GLU N 0.06514474 0.00049914 1.857339131 0.617701015 218 250 THR N 0.06464677 0.00031138 2.754495057 1.046728629 219 252 ALA N 0.06115815 0.00052565 0.602708923 0.527004012 220 253 ALA N 0.05953097 0.00086498 5.35108E-08 0.331875969 221 255 ASN N 0.06516465 0.00113788 2.826747235 0.943319651 222 256 GLY N 0.05555321 0.00054799 0.7767944 1.545876162 223 257 LYS N 0.05238547 0.00078308 0.358502682 0.214751613 224 258 ILE N 0.05963832 0.00033272 2.04174E-13 0.774398407 225 259 ILE N 0.06360021 0.00095174 8.121685632 3.511517252 226 260 GLN N 0.06854956 0.00182252 2.581735536 1.38640745 227 261 LEU N 0.06296464 0.00135351 4.285873946 1.948916371 228 262 THR N 0.05072353 0.00046906 0.456110699 2.884664039 229 264 ASP N 0.06476941 0.00026435 1.416003277 0.531874984 230 265 LEU N 0.06210578 0.00065705 0.817638881 0.715263659 231 266 TRP N 0.05534269 0.00052207 3.17869079 0.584998944 232 267 TYR N 0.05778086 0.00097364 0.832573995 0.521105699 233 268 LEU N 0.0571582 0.00134075 4.64882717 0.929744607 234 269 SER N 0.05174854 0.00079013 3.025018835 0.930438568 235 270 GLY N 0.05766736 0.00144207 5.483144879 2.34101293 236 271 GLY N 0.0544754 0.0009221 4.753692529 2.070507678 237 272 GLY N 0.05039104 0.00060776 0.850454799 1.869226325 238 273 LEU N 0.04934418 0.00044097 0.173003428 0.892032064 239 274 GLU N 0.05315793 0.00047259 0.299118306 0.365607273 240 275 SER N 0.05208842 0.00106098 2.084535208 0.470542986 241 276 THR N 0.05110586 0.00039543 1.891416328 0.419941048 242 277 LYS N 0.04847003 0.00047794 0.14751565 0.271113646 243 278 LEU N 0.04558607 0.0003808 0.043120197 0.51166649 244 279 MET N 0.04730302 0.00030311 0.727122028 0.383045475 245 280 ILE N 0.04667356 0.00039678 9.32486E-11 0.741818794 246 283 ILE N 0.04993748 0.00060054 8.811344602 0.754007249 247 284 GLN N 0.05019487 0.00045888 2.177644825 0.592558229 248 285 LYS N 0.05558315 0.0006317 1.225075158 0.337551531 249 286 ALA N 0.05361169 0.00035798 1.471720411 0.440967655 250 287 LEU N 0.06644286 0.00090117 0.048703255 0.655923841 251 288 LYS N 0.13375503 0.00142841 0.457231962 0.65013495 stop_ save_ save_heteronucl_NOEs_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $software_1 $software_2 $software_3 stop_ loop_ _Experiment_label '1H-15N heteronoe' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name PiuA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 5 ALA -2.631745 -0.041399 7 THR -0.208984 -0.004929 8 GLU 0.088955 0.003927 9 ILE 0.439271 0.00735 10 THR 0.649953 0.007619 11 ILE 0.808341 0.011722 12 LYS 0.722697 0.011654 13 SER 0.769375 0.008186 15 LEU 0.862441 0.012375 17 GLU 0.765251 0.00877 18 VAL 0.823994 0.012304 19 LYS 0.794287 0.009971 20 LEU 0.780988 0.010698 21 SER 0.776697 0.016459 22 LYS 0.73072 0.005941 23 VAL 0.638168 0.006961 25 GLU 0.772885 0.015698 26 LYS 0.853996 0.011869 27 ILE 0.818445 0.011396 28 VAL 0.826769 0.010559 29 THR 0.817145 0.008284 30 PHE 0.831731 0.020934 31 ASP 0.887311 0.016402 32 LEU 0.833113 0.019431 33 GLY 0.926599 0.011056 34 ALA 0.913316 0.00958 35 ALA 0.866299 0.007396 36 ASP 0.904357 0.00934 37 THR 0.811535 0.00701 39 ARG 0.786929 0.008693 40 ALA 0.850482 0.008216 41 LEU 0.841831 0.011548 42 GLY 0.793894 0.009791 43 PHE 0.858046 0.010409 44 GLU 0.823516 0.007508 45 LYS 0.828648 0.007542 47 ILE 0.847062 0.007325 48 VAL 0.859282 0.014519 49 GLY 0.857571 0.010074 50 MET 0.856184 0.0093 52 THR 0.865334 0.011458 53 LYS 0.804869 0.013246 54 THR 0.771528 0.01457 55 VAL 0.716146 0.014937 57 THR 0.832036 0.009766 58 TYR 0.845589 0.013999 59 LEU 0.870195 0.012004 61 ASP 0.834675 0.007889 62 LEU 0.762774 0.007299 63 VAL 0.839092 0.007698 64 GLY 0.819247 0.008164 65 THR 0.764131 0.007974 66 VAL 0.670421 0.007336 67 LYS 0.832305 0.012658 68 ASN 0.847775 0.010047 69 VAL 0.855938 0.018608 70 GLY 0.814986 0.008575 71 SER 0.838157 0.010558 72 MET 0.866027 0.023239 73 LYS 0.832379 0.020185 74 GLU 0.831717 0.011985 76 ASP 0.918597 0.013436 77 LEU 0.841504 0.012544 78 GLU 0.805609 0.008148 79 ALA 0.886125 0.008775 80 ILE 0.853342 0.012383 81 ALA 0.788384 0.009753 82 ALA 0.889224 0.008117 83 LEU 0.870434 0.010573 84 GLU 0.856882 0.009675 86 ASP 0.863969 0.013928 87 LEU 0.891653 0.008599 88 ILE 0.898923 0.010954 89 ILE 0.853701 0.014208 90 ALA 0.953736 0.012357 91 SER 0.780309 0.012997 93 ARG 0.857723 0.014917 94 THR 0.853525 0.017231 95 GLN 0.83286 0.008717 96 LYS 0.802388 0.012215 97 PHE 0.770068 0.011511 98 VAL 0.85083 0.010013 99 ASP 0.860375 0.007704 100 LYS 0.817443 0.010763 101 PHE 0.820023 0.010384 102 LYS 0.854864 0.013049 103 GLU 0.834586 0.008059 105 ALA 0.82101 0.007961 107 THR 0.830991 0.012072 108 VAL 0.919084 0.012929 109 LEU 0.869274 0.015585 110 PHE 0.922439 0.019581 111 GLN 0.753175 0.011576 112 ALA 0.706147 0.013286 113 SER 0.772993 0.011378 114 LYS 0.746518 0.026984 115 ASP 0.710196 0.011336 116 ASP 0.752615 0.008492 117 TYR 0.856005 0.012778 118 TRP 0.848338 0.010389 119 THR 0.890909 0.008845 120 SER 0.843028 0.01031 121 THR 0.93907 0.011861 122 LYS 0.865063 0.011014 123 ALA 0.829104 0.009105 124 ASN 0.842701 0.008433 125 ILE 0.87292 0.009632 126 GLU 0.915699 0.010434 127 SER 0.812949 0.008462 129 ALA 0.89979 0.008769 130 SER 0.777436 0.009441 131 ALA 0.851443 0.007284 132 PHE 0.907363 0.010909 133 GLY 0.803886 0.007087 134 GLU 0.790027 0.012036 135 THR 0.858777 0.031212 136 SER 0.834386 0.009252 137 THR 0.8338 0.007671 138 GLN 0.783348 0.007903 139 LYS 0.765613 0.006503 140 ALA 0.832615 0.00946 141 LYS 0.833321 0.008208 142 GLU 0.869518 0.00767 143 GLU 0.845472 0.011521 144 LEU 0.864379 0.010894 145 ALA 0.832871 0.008367 146 LYS 0.881334 0.010188 147 LEU 0.836368 0.013058 148 ASP 0.879903 0.009568 149 LYS 0.864896 0.009774 150 SER 0.782006 0.008209 151 ILE 0.850063 0.012268 152 GLN 0.794236 0.008952 155 ALA 0.842784 0.007615 156 THR 0.874584 0.008209 157 LYS 0.827112 0.009247 158 ASN 0.827863 0.008447 159 GLU 0.753175 0.007263 160 SER 0.666366 0.009384 161 SER 0.721081 0.006917 162 ASP 0.746323 0.028761 164 LYS 0.851702 0.015079 165 ALA 0.864162 0.010329 166 LEU 0.833004 0.012062 167 ALA 0.820209 0.015876 168 ILE 0.856295 0.012291 169 LEU 0.83044 0.017858 170 LEU 0.857809 0.018657 171 ASN 0.837187 0.009601 172 GLU 0.751332 0.016313 173 GLY 0.769963 0.010442 174 LYS 0.773136 0.010322 175 MET 0.838519 0.014648 176 ALA 0.860405 0.015864 177 ALA 0.847732 0.011905 178 PHE 0.881828 0.017282 179 GLY 0.866755 0.013529 180 ALA 0.8917 0.011195 182 SER 0.546923 0.0104 184 PHE 0.918759 0.016617 186 PHE 0.857939 0.010596 187 LEU 0.88078 0.012969 188 TYR 0.88739 0.016502 189 GLN 0.818919 0.014782 190 THR 0.880324 0.012429 191 LEU 0.878522 0.014318 192 LYS 0.884509 0.012412 193 PHE 0.806528 0.011105 194 LYS 0.7654 0.012572 196 THR 0.861959 0.014294 197 ASP 0.873718 0.016029 198 THR 0.59104 0.006558 199 LYS 0.737222 0.010596 200 PHE 0.71448 0.008474 201 GLU 0.678619 0.010004 202 ASP 0.679647 0.035568 205 HIS 0.913917 0.02141 206 GLY 0.803723 0.01399 207 GLN 0.864558 0.013538 208 GLU 0.858233 0.009375 209 VAL 0.839119 0.011612 210 SER 0.806522 0.012281 211 PHE 0.832156 0.008113 212 GLU 0.818986 0.007732 214 VAL 0.832751 0.008297 215 LYS 0.844031 0.008013 217 ILE 0.828096 0.012347 218 ASN 0.755518 0.010009 220 ASP 0.837326 0.012245 221 ILE 0.842883 0.010007 222 LEU 0.844544 0.008269 223 PHE 0.878278 0.013538 224 VAL 0.873925 0.011806 225 ILE 0.834502 0.015312 226 ASN 0.881658 0.014641 227 ARG 0.837136 0.019924 228 THR 0.910608 0.012619 229 LEU 0.877625 0.011808 230 ALA 0.834128 0.010173 231 ILE 0.787153 0.013052 232 GLY 0.856054 0.007763 233 GLY 0.465457 0.006575 234 ASP 0.847192 0.013102 235 ASN 0.790332 0.018796 236 SER 0.862796 0.011711 237 SER 0.792386 0.011006 239 ASP 0.811669 0.006391 240 GLY 0.761332 0.013754 241 VAL 0.813396 0.006646 242 LEU 0.768294 0.011475 243 GLU 0.769236 0.010224 244 ASN 0.726257 0.006872 245 ALA 0.893386 0.013414 246 LEU 0.799013 0.010027 247 ILE 0.716902 0.009613 248 ALA 0.845364 0.009716 249 GLU 0.805072 0.008435 250 THR 0.849786 0.008471 252 ALA 0.847064 0.009341 253 ALA 0.845864 0.007221 255 ASN 0.833906 0.008823 256 GLY 0.876902 0.007796 257 LYS 0.866523 0.010564 258 ILE 0.877567 0.007934 259 ILE 0.829965 0.010321 260 GLN 0.796645 0.011059 261 LEU 0.787045 0.01526 262 THR 0.886819 0.010351 264 ASP 0.868438 0.011343 265 LEU 0.897492 0.012412 266 TRP 0.886722 0.016252 267 TYR 0.876173 0.011974 268 LEU 0.829416 0.017993 269 SER 0.908719 0.00882 270 GLY 0.878203 0.012522 271 GLY 0.885393 0.012779 272 GLY 0.902227 0.009791 273 LEU 0.852299 0.013848 274 GLU 0.850514 0.0114 275 SER 0.874849 0.013466 276 THR 0.817812 0.008174 277 LYS 0.822225 0.011893 278 LEU 0.872255 0.012275 279 MET 0.855665 0.01536 280 ILE 0.880224 0.012301 283 ILE 0.807649 0.013803 284 GLN 0.858776 0.012615 285 LYS 0.814256 0.008293 286 ALA 0.736429 0.008219 287 LEU 0.622999 0.008762 288 LYS -0.046582 -0.003375 stop_ save_