REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2iui_1_C DATA FIRST_RESID 201 DATA SEQUENCE SIDXVPMLDM K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 201 S C 0.000 174.600 174.600 -0.000 0.000 1.055 201 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 201 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 202 I N 1.459 122.029 120.570 -0.000 0.000 2.113 202 I HA 0.114 4.284 4.170 -0.000 0.000 0.238 202 I C 1.064 177.181 176.117 -0.000 0.000 1.070 202 I CA 1.980 63.280 61.300 -0.000 0.000 1.332 202 I CB -0.998 37.002 38.000 -0.000 0.000 1.044 202 I HN 0.802 9.012 8.210 -0.000 0.000 0.402 206 P HA 0.434 4.854 4.420 -0.000 0.000 0.271 206 P C -1.044 176.256 177.300 -0.000 0.000 1.233 206 P CA -0.200 62.900 63.100 -0.000 0.000 0.764 206 P CB 0.589 32.289 31.700 -0.000 0.000 0.825 207 M N 3.362 122.962 119.600 -0.000 0.000 2.227 207 M HA 0.337 4.817 4.480 -0.000 0.000 0.335 207 M C 0.232 176.532 176.300 -0.000 0.000 1.053 207 M CA -0.865 54.435 55.300 -0.000 0.000 0.973 207 M CB 1.349 33.949 32.600 -0.000 0.000 1.623 207 M HN 0.262 8.552 8.290 -0.000 0.000 0.434 208 L N 3.203 124.426 121.223 -0.000 0.000 2.456 208 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 208 L C 0.691 177.561 176.870 -0.000 0.000 1.189 208 L CA -0.126 54.714 54.840 -0.000 0.000 0.846 208 L CB 0.232 42.291 42.059 -0.000 0.000 1.111 208 L HN 0.562 8.792 8.230 -0.000 0.000 0.475 209 D N 3.413 123.813 120.400 -0.000 0.000 2.357 209 D HA 0.153 4.793 4.640 -0.000 0.000 0.242 209 D C 0.273 176.573 176.300 -0.000 0.000 1.153 209 D CA 0.017 54.017 54.000 -0.000 0.000 0.918 209 D CB 1.292 42.092 40.800 -0.000 0.000 1.181 209 D HN 0.376 8.746 8.370 -0.000 0.000 0.435 210 M N 1.198 120.798 119.600 -0.000 0.000 3.036 210 M HA 0.208 4.688 4.480 -0.000 0.000 0.323 210 M C 0.009 176.309 176.300 -0.000 0.000 1.248 210 M CA -0.267 55.032 55.300 -0.000 0.000 0.819 210 M CB -0.147 32.453 32.600 -0.000 0.000 1.361 210 M HN 0.379 8.669 8.290 -0.000 0.000 0.510 211 K N 0.000 120.400 120.400 -0.000 0.000 0.000 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 211 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 211 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 211 K HN 0.000 8.250 8.250 -0.000 0.000 0.000