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_D DATA FIRST_RESID 1201 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 1201 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1201 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1201 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1201 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 1202 I N 1.535 122.105 120.570 -0.000 0.000 2.110 1202 I HA 0.112 4.282 4.170 -0.000 0.000 0.236 1202 I C 1.049 177.166 176.117 -0.000 0.000 1.068 1202 I CA 2.006 63.306 61.300 -0.000 0.000 1.333 1202 I CB -0.930 37.070 38.000 -0.000 0.000 1.054 1202 I HN 0.791 9.001 8.210 -0.000 0.000 0.402 1206 P HA 0.439 4.859 4.420 -0.000 0.000 0.271 1206 P C -1.064 176.236 177.300 -0.000 0.000 1.226 1206 P CA -0.183 62.916 63.100 -0.000 0.000 0.765 1206 P CB 0.585 32.285 31.700 -0.000 0.000 0.835 1207 M N 3.288 122.888 119.600 -0.000 0.000 2.181 1207 M HA 0.332 4.812 4.480 -0.000 0.000 0.323 1207 M C 0.110 176.410 176.300 -0.000 0.000 1.004 1207 M CA -0.841 54.459 55.300 -0.000 0.000 0.941 1207 M CB 1.407 34.007 32.600 -0.000 0.000 1.579 1207 M HN 0.284 8.574 8.290 -0.000 0.000 0.427 1208 L N 3.303 124.526 121.223 -0.000 0.000 2.456 1208 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 1208 L C 0.697 177.567 176.870 -0.000 0.000 1.189 1208 L CA -0.107 54.733 54.840 -0.000 0.000 0.846 1208 L CB 0.308 42.367 42.059 -0.000 0.000 1.111 1208 L HN 0.563 8.793 8.230 -0.000 0.000 0.475 1209 D N 3.505 123.905 120.400 -0.000 0.000 2.357 1209 D HA 0.117 4.757 4.640 -0.000 0.000 0.242 1209 D C 0.275 176.575 176.300 -0.000 0.000 1.153 1209 D CA 0.020 54.020 54.000 -0.000 0.000 0.918 1209 D CB 1.244 42.044 40.800 -0.000 0.000 1.181 1209 D HN 0.365 8.735 8.370 -0.000 0.000 0.435 1210 M N 1.226 120.826 119.600 -0.000 0.000 2.959 1210 M HA 0.200 4.680 4.480 -0.000 0.000 0.337 1210 M C 0.055 176.355 176.300 -0.000 0.000 1.220 1210 M CA -0.225 55.075 55.300 -0.000 0.000 0.893 1210 M CB -0.341 32.259 32.600 -0.000 0.000 1.322 1210 M HN 0.387 8.677 8.290 -0.000 0.000 0.519 1211 K N 0.000 120.400 120.400 -0.000 0.000 0.000 1211 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 1211 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 1211 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 1211 K HN 0.000 8.250 8.250 -0.000 0.000 0.000