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 1aot_1_P DATA FIRST_RESID 201 DATA SEQUENCE EPQXEEIPIY L 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 E HA 0.000 4.353 4.350 0.005 0.000 0.291 201 E C 0.000 176.604 176.600 0.007 0.000 1.382 201 E CA 0.000 56.403 56.400 0.006 0.000 0.976 201 E CB 0.000 29.703 29.700 0.004 0.000 0.812 202 P HA 0.264 4.690 4.420 0.010 0.000 0.279 202 P C -0.567 176.738 177.300 0.008 0.000 1.239 202 P CA -0.151 62.955 63.100 0.010 0.000 0.789 202 P CB 0.965 32.672 31.700 0.012 0.000 0.933 206 E N 3.463 123.667 120.200 0.006 0.000 2.081 206 E HA 0.253 4.601 4.350 -0.004 0.000 0.276 206 E C -0.703 175.890 176.600 -0.012 0.000 0.950 206 E CA -0.573 55.827 56.400 -0.000 0.000 0.776 206 E CB 0.656 30.361 29.700 0.007 0.000 1.094 206 E HN 0.213 8.581 8.360 0.014 0.000 0.402 207 I N 5.297 125.852 120.570 -0.025 0.000 2.919 207 I HA -0.169 3.970 4.170 -0.052 0.000 0.299 207 I C -0.441 175.627 176.117 -0.082 0.000 1.221 207 I CA -0.121 61.148 61.300 -0.052 0.000 1.424 207 I CB -0.478 37.492 38.000 -0.050 0.000 1.358 207 I HN 0.100 8.298 8.210 -0.020 0.000 0.551 208 P HA 0.180 4.518 4.420 -0.136 0.000 0.307 208 P C -0.950 176.143 177.300 -0.345 0.000 1.306 208 P CA -0.680 62.264 63.100 -0.259 0.000 0.742 208 P CB 1.093 32.526 31.700 -0.445 0.000 1.349 209 I N -4.720 115.551 120.570 -0.498 0.000 2.739 209 I HA 0.031 4.008 4.170 -0.321 0.000 0.309 209 I C -1.213 174.761 176.117 -0.239 0.000 1.422 209 I CA -0.047 61.062 61.300 -0.319 0.000 0.738 209 I CB -0.008 37.907 38.000 -0.142 0.000 2.327 209 I HN 0.021 7.828 8.210 -0.672 0.000 0.758 210 Y N -0.611 119.689 120.300 -0.000 0.000 2.436 210 Y HA 0.618 5.168 4.550 -0.000 0.000 0.336 210 Y C 0.636 176.536 175.900 -0.000 0.000 1.318 210 Y CA -1.249 56.851 58.100 -0.000 0.000 1.493 210 Y CB -0.151 38.309 38.460 -0.000 0.000 1.547 210 Y HN -0.185 7.189 8.280 -1.509 0.000 0.549 211 L N 0.000 121.422 121.223 0.331 0.000 0.000 211 L HA 0.000 4.424 4.340 0.140 0.000 0.000 211 L CA 0.000 54.960 54.840 0.199 0.000 0.000 211 L CB 0.000 42.121 42.059 0.104 0.000 0.000 211 L HN 0.000 8.401 8.230 0.284 0.000 0.000