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 1a38_1_P DATA FIRST_RESID 1 DATA SEQUENCE WLDLE 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 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1 W C 0.000 176.519 176.519 -0.000 0.000 1.175 1 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 1 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 2 L N 0.667 122.048 121.223 0.263 0.000 2.348 2 L HA 0.766 5.106 4.340 -0.000 0.000 0.258 2 L C -0.440 176.291 176.870 -0.232 0.000 1.208 2 L CA -0.711 54.130 54.840 0.003 0.000 1.241 2 L CB 1.332 43.451 42.059 0.100 0.000 1.742 2 L HN 0.302 nan 8.230 nan 0.000 0.544 3 D N 0.077 120.407 120.400 -0.117 0.000 2.217 3 D HA 0.620 5.260 4.640 -0.000 0.000 0.248 3 D C -1.555 174.713 176.300 -0.053 0.000 1.008 3 D CA -0.151 53.765 54.000 -0.140 0.000 0.914 3 D CB 2.303 43.046 40.800 -0.096 0.000 1.182 3 D HN 0.496 nan 8.370 nan 0.000 0.451 4 L N 1.520 122.711 121.223 -0.053 0.000 2.518 4 L HA 0.519 4.859 4.340 -0.000 0.000 0.257 4 L C -1.201 175.669 176.870 0.000 0.000 0.980 4 L CA -0.377 54.470 54.840 0.011 0.000 0.837 4 L CB 2.067 44.174 42.059 0.080 0.000 1.410 4 L HN 0.567 nan 8.230 nan 0.000 0.410 5 E N 0.000 120.209 120.200 0.015 0.000 0.000 5 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 5 E CA 0.000 56.406 56.400 0.010 0.000 0.000 5 E CB 0.000 29.700 29.700 0.000 0.000 0.000 5 E HN 0.000 nan 8.360 nan 0.000 0.000