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 3g2v_1_C DATA FIRST_RESID 4 DATA SEQUENCE DDXDEDLLE 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 4 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4 D C 0.000 176.300 176.300 -0.000 0.000 2.045 4 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 8 E N 0.241 120.441 120.200 -0.000 0.000 2.391 8 E HA 0.248 4.598 4.350 -0.000 0.000 0.255 8 E C -0.448 176.152 176.600 -0.000 0.000 1.187 8 E CA -0.490 55.910 56.400 -0.000 0.000 0.941 8 E CB 0.463 30.163 29.700 -0.000 0.000 1.010 8 E HN 0.261 8.621 8.360 -0.000 0.000 0.458 9 D N 1.136 121.536 120.400 -0.000 0.000 2.414 9 D HA 0.025 4.665 4.640 -0.000 0.000 0.242 9 D C -0.136 176.164 176.300 -0.000 0.000 1.129 9 D CA -0.274 53.726 54.000 -0.000 0.000 0.885 9 D CB 0.460 41.260 40.800 -0.000 0.000 1.198 9 D HN 0.116 8.486 8.370 -0.000 0.000 0.437 10 L N 2.756 123.979 121.223 -0.000 0.000 2.628 10 L HA -0.039 4.301 4.340 -0.000 0.000 0.274 10 L C -0.376 176.494 176.870 -0.000 0.000 1.209 10 L CA -0.142 54.698 54.840 -0.000 0.000 0.930 10 L CB -0.044 42.015 42.059 -0.000 0.000 1.183 10 L HN 0.278 8.508 8.230 -0.000 0.000 0.492 11 L N 6.279 127.502 121.223 -0.000 0.000 2.515 11 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 11 L C 0.216 177.086 176.870 -0.000 0.000 1.131 11 L CA 0.759 55.599 54.840 -0.000 0.000 0.905 11 L CB -0.477 41.582 42.059 -0.000 0.000 1.246 11 L HN 0.775 9.005 8.230 -0.000 0.000 0.463 12 E N 0.000 120.200 120.200 -0.000 0.000 2.725 12 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 12 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 12 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 12 E HN 0.000 8.360 8.360 -0.000 0.000 0.440