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 2j0u_1_T DATA FIRST_RESID 217 DATA SEQUENCE RWEHDKFRE 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 217 R HA 0.000 nan 4.340 nan 0.000 0.208 217 R C 0.000 176.405 176.300 0.175 0.000 0.893 217 R CA 0.000 56.150 56.100 0.083 0.000 0.921 217 R CB 0.000 30.311 30.300 0.019 0.000 0.687 218 W N 1.959 123.227 121.300 -0.054 0.000 2.480 218 W HA 0.301 4.961 4.660 -0.001 0.000 0.337 218 W C 0.755 177.201 176.519 -0.123 0.000 1.201 218 W CA 0.001 57.308 57.345 -0.064 0.000 1.309 218 W CB 0.480 29.907 29.460 -0.056 0.000 1.168 218 W HN 0.646 nan 8.180 nan 0.000 0.566 219 E N 0.600 120.859 120.200 0.097 0.000 2.320 219 E HA 0.212 4.560 4.350 -0.003 0.000 0.264 219 E C -0.539 176.095 176.600 0.057 0.000 0.923 219 E CA -0.890 55.506 56.400 -0.007 0.000 0.796 219 E CB 1.268 30.983 29.700 0.027 0.000 1.262 219 E HN 0.479 nan 8.360 nan 0.000 0.428 220 H N 0.501 119.607 119.070 0.061 0.000 2.503 220 H HA 0.063 4.617 4.556 -0.003 0.000 0.296 220 H C -0.052 175.347 175.328 0.119 0.000 1.097 220 H CA -0.667 55.406 56.048 0.042 0.000 1.055 220 H CB 0.440 30.180 29.762 -0.037 0.000 1.580 220 H HN 0.362 nan 8.280 nan 0.000 0.546 221 D N 0.682 121.201 120.400 0.198 0.000 2.278 221 D HA -0.045 4.593 4.640 -0.003 0.000 0.240 221 D C 1.024 177.423 176.300 0.166 0.000 1.347 221 D CA 0.440 54.535 54.000 0.158 0.000 0.945 221 D CB 0.234 41.087 40.800 0.089 0.000 1.175 221 D HN 0.233 nan 8.370 nan 0.000 0.519 222 K N -1.493 118.975 120.400 0.113 0.000 3.012 222 K HA -0.133 4.185 4.320 -0.003 0.000 0.259 222 K C -0.198 176.504 176.600 0.169 0.000 0.989 222 K CA 1.557 57.900 56.287 0.094 0.000 0.728 222 K CB -2.618 29.917 32.500 0.058 0.000 1.260 222 K HN 0.723 nan 8.250 nan 0.000 0.480 223 F N -2.059 117.896 119.950 0.009 0.000 2.641 223 F HA 0.777 5.303 4.527 -0.002 0.000 0.308 223 F C -0.247 175.555 175.800 0.004 0.000 1.105 223 F CA 0.182 58.181 58.000 -0.001 0.000 0.964 223 F CB 1.571 40.566 39.000 -0.008 0.000 1.294 223 F HN 0.960 nan 8.300 nan 0.000 0.442 224 R N 2.552 122.248 120.500 -1.340 0.000 2.868 224 R HA 0.612 4.951 4.340 -0.003 0.000 0.262 224 R C -0.802 175.010 176.300 -0.813 0.000 1.163 224 R CA -0.223 55.261 56.100 -1.027 0.000 1.105 224 R CB -0.311 29.746 30.300 -0.404 0.000 1.270 224 R HN 1.521 nan 8.270 nan 0.000 0.437 225 E N 0.000 119.813 120.200 -0.645 0.000 2.725 225 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 225 E CA 0.000 56.243 56.400 -0.261 0.000 0.976 225 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440