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 1cv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DENLYEGLNL DD 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 4.616 4.640 -0.040 0.000 0.175 1 D C 0.000 176.265 176.300 -0.058 0.000 2.045 1 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 2 E N -0.189 119.988 120.200 -0.038 0.000 2.512 2 E HA -0.037 4.290 4.350 -0.039 0.000 0.195 2 E C -0.399 176.181 176.600 -0.034 0.000 1.083 2 E CA 0.672 57.052 56.400 -0.033 0.000 0.873 2 E CB 0.200 29.890 29.700 -0.017 0.000 0.897 2 E HN 0.209 8.554 8.360 -0.025 0.000 0.514 3 N N -2.424 116.246 118.700 -0.049 0.000 2.349 3 N HA -0.065 4.679 4.740 0.007 0.000 0.202 3 N C 1.072 176.500 175.510 -0.137 0.000 1.041 3 N CA 0.564 53.593 53.050 -0.035 0.000 0.970 3 N CB -0.846 37.656 38.487 0.024 0.000 1.173 3 N HN -0.428 7.792 8.380 -0.060 0.123 0.493 4 L N -2.329 118.683 121.223 -0.352 0.000 5.070 4 L HA -0.393 3.399 4.340 -0.915 0.000 0.454 4 L C -0.838 175.417 176.870 -1.025 0.000 1.060 4 L CA 1.076 55.513 54.840 -0.673 0.000 0.917 4 L CB -0.410 41.448 42.059 -0.335 0.000 1.696 4 L HN -0.082 7.981 8.230 -0.278 0.000 0.869 5 Y N -7.706 112.594 120.300 -0.000 0.000 3.305 5 Y HA -0.436 4.114 4.550 -0.000 0.000 0.212 5 Y C -1.082 174.818 175.900 -0.000 0.000 1.248 5 Y CA 0.170 58.270 58.100 -0.000 0.000 1.359 5 Y CB -3.345 35.115 38.460 -0.000 0.000 1.407 5 Y HN -0.053 7.965 8.280 -0.182 0.153 0.572 6 E N -1.298 118.899 120.200 -0.004 0.000 2.475 6 E HA 0.221 4.592 4.350 0.034 0.000 0.221 6 E C 0.067 176.667 176.600 0.000 0.000 0.793 6 E CA -0.759 55.640 56.400 -0.001 0.000 0.922 6 E CB 2.100 31.774 29.700 -0.042 0.000 1.778 6 E HN -0.483 7.846 8.360 -0.052 0.000 0.392 7 G N 0.422 109.218 108.800 -0.005 0.000 4.024 7 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.206 7 G HA3 -0.232 3.732 3.960 0.007 0.000 0.206 7 G C -0.698 174.206 174.900 0.006 0.000 1.608 7 G CA -0.071 45.030 45.100 0.001 0.000 1.221 7 G HN 0.430 8.711 8.290 -0.015 0.000 0.623 8 L N 1.783 123.015 121.223 0.014 0.000 2.779 8 L HA 0.221 4.568 4.340 0.012 0.000 0.239 8 L C -0.449 176.428 176.870 0.012 0.000 1.245 8 L CA -0.643 54.206 54.840 0.015 0.000 1.064 8 L CB -2.264 39.808 42.059 0.022 0.000 1.350 8 L HN -0.064 8.178 8.230 0.019 0.000 0.455 9 N N 0.221 118.926 118.700 0.008 0.000 2.413 9 N HA -0.379 4.364 4.740 0.005 0.000 0.282 9 N C -1.761 173.754 175.510 0.008 0.000 1.368 9 N CA 0.564 53.618 53.050 0.007 0.000 0.627 9 N CB -0.096 38.395 38.487 0.006 0.000 0.899 9 N HN -0.060 8.193 8.380 0.007 0.131 0.517 10 L N 5.490 126.717 121.223 0.007 0.000 2.644 10 L HA 0.272 4.618 4.340 0.010 0.000 0.187 10 L C 0.083 176.956 176.870 0.006 0.000 1.767 10 L CA -0.591 54.254 54.840 0.008 0.000 3.065 10 L CB 0.368 42.433 42.059 0.009 0.000 2.923 10 L HN -0.010 8.223 8.230 0.005 0.000 0.799 11 D N 0.383 120.786 120.400 0.005 0.000 2.848 11 D HA -0.027 4.615 4.640 0.004 0.000 0.232 11 D C -1.293 175.008 176.300 0.002 0.000 1.107 11 D CA 0.938 54.940 54.000 0.003 0.000 1.020 11 D CB -1.154 39.648 40.800 0.003 0.000 1.148 11 D HN -0.027 8.346 8.370 0.005 0.000 0.453 12 D N 0.000 120.401 120.400 0.002 0.000 6.856 12 D HA 0.000 4.640 4.640 0.000 0.000 0.175 12 D CA 0.000 54.001 54.000 0.001 0.000 0.868 12 D CB 0.000 40.800 40.800 0.000 0.000 0.688 12 D HN 0.000 8.301 8.370 0.003 0.070 0.683