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 1dwc_1_I DATA FIRST_RESID 1 DATA SEQUENCE DFEEIPEEYL Q 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.156 176.300 -0.239 0.000 2.045 1 D CA 0.000 53.902 54.000 -0.163 0.000 0.868 1 D CB 0.000 40.661 40.800 -0.232 0.000 0.688 2 F N 1.448 121.398 119.950 -0.001 0.000 2.443 2 F HA 0.297 4.824 4.527 0.000 0.000 0.353 2 F C 1.336 177.137 175.800 0.001 0.000 1.101 2 F CA 0.148 58.147 58.000 -0.001 0.000 1.226 2 F CB 0.947 39.946 39.000 -0.003 0.000 1.140 2 F HN 0.107 nan 8.300 nan 0.000 0.557 3 E N 1.744 122.060 120.200 0.193 0.000 2.390 3 E HA 0.082 4.432 4.350 0.001 0.000 0.261 3 E C -0.312 176.365 176.600 0.127 0.000 1.076 3 E CA -0.482 55.988 56.400 0.117 0.000 0.905 3 E CB 0.571 30.319 29.700 0.081 0.000 0.984 3 E HN 0.582 nan 8.360 nan 0.000 0.427 4 E N 2.509 122.760 120.200 0.085 0.000 2.259 4 E HA 0.275 4.625 4.350 0.001 0.000 0.281 4 E C 0.024 176.663 176.600 0.065 0.000 1.027 4 E CA -0.453 55.989 56.400 0.071 0.000 0.838 4 E CB 0.556 30.291 29.700 0.058 0.000 1.066 4 E HN 0.393 nan 8.360 nan 0.000 0.401 5 I N -0.789 119.817 120.570 0.060 0.000 2.834 5 I HA 0.420 4.590 4.170 0.001 0.000 0.305 5 I C -2.109 174.086 176.117 0.129 0.000 1.008 5 I CA -2.955 58.392 61.300 0.078 0.000 1.273 5 I CB 0.199 38.218 38.000 0.032 0.000 1.432 5 I HN 0.334 nan 8.210 nan 0.000 0.557 6 P HA -0.016 nan 4.420 nan 0.000 0.262 6 P C 0.380 177.765 177.300 0.140 0.000 1.182 6 P CA 0.048 63.246 63.100 0.164 0.000 0.761 6 P CB 0.376 32.186 31.700 0.184 0.000 0.795 7 E N 2.343 122.570 120.200 0.046 0.000 2.401 7 E HA -0.201 4.150 4.350 0.001 0.000 0.199 7 E C 1.426 178.009 176.600 -0.028 0.000 1.023 7 E CA 1.540 57.954 56.400 0.023 0.000 0.859 7 E CB -0.751 28.955 29.700 0.011 0.000 0.780 7 E HN 0.587 nan 8.360 nan 0.000 0.523 8 E N 1.303 121.425 120.200 -0.130 0.000 2.204 8 E HA -0.163 4.188 4.350 0.001 0.000 0.195 8 E C 1.454 177.907 176.600 -0.245 0.000 0.990 8 E CA 1.255 57.511 56.400 -0.239 0.000 0.821 8 E CB -1.039 28.440 29.700 -0.368 0.000 0.750 8 E HN 0.553 nan 8.360 nan 0.000 0.477 9 Y N -0.564 119.729 120.300 -0.012 0.000 2.517 9 Y HA 0.299 4.850 4.550 0.001 0.000 0.281 9 Y C 2.025 177.912 175.900 -0.021 0.000 1.125 9 Y CA 0.407 58.496 58.100 -0.017 0.000 1.283 9 Y CB 0.346 38.794 38.460 -0.020 0.000 1.042 9 Y HN 0.140 nan 8.280 nan 0.000 0.547 10 L N -0.171 121.128 121.223 0.125 0.000 2.592 10 L HA 0.277 4.618 4.340 0.001 0.000 0.227 10 L C 0.816 177.703 176.870 0.030 0.000 1.127 10 L CA 0.455 55.334 54.840 0.065 0.000 0.884 10 L CB -0.529 41.561 42.059 0.051 0.000 1.065 10 L HN 0.271 nan 8.230 nan 0.000 0.457 11 Q N 0.000 119.811 119.800 0.018 0.000 0.000 11 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 11 Q CA 0.000 nan 55.803 nan 0.000 0.000 11 Q CB 0.000 nan 28.738 nan 0.000 0.000 11 Q HN 0.000 nan 8.270 nan 0.000 0.000