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 3gbq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VPPPVPPRRR 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 P HA 0.321 4.741 4.420 -0.000 0.000 0.272 2 P C -2.131 175.169 177.300 -0.000 0.000 1.240 2 P CA -1.163 61.937 63.100 -0.000 0.000 0.791 2 P CB -0.264 31.436 31.700 -0.000 0.000 0.978 3 P HA 0.075 4.495 4.420 -0.000 0.000 0.269 3 P C -2.012 175.288 177.300 -0.000 0.000 1.211 3 P CA -0.867 62.233 63.100 -0.000 0.000 0.781 3 P CB -0.330 31.370 31.700 -0.000 0.000 0.877 4 P HA 0.006 4.426 4.420 -0.000 0.000 0.276 4 P C -0.952 176.348 177.300 -0.000 0.000 1.253 4 P CA -0.387 62.714 63.100 -0.000 0.000 0.766 4 P CB 0.101 31.801 31.700 -0.000 0.000 0.845 5 V N 5.390 125.304 119.914 -0.000 0.000 2.740 5 V HA 0.005 4.125 4.120 -0.000 0.000 0.303 5 V C -0.740 175.354 176.094 -0.000 0.000 1.054 5 V CA -2.556 59.744 62.300 -0.000 0.000 1.106 5 V CB -0.830 30.993 31.823 -0.000 0.000 0.957 5 V HN -0.007 8.183 8.190 -0.000 0.000 0.486 6 P HA 0.199 4.619 4.420 -0.000 0.000 0.270 6 P C -2.277 175.023 177.300 -0.000 0.000 1.223 6 P CA -1.362 61.738 63.100 -0.000 0.000 0.785 6 P CB -0.327 31.373 31.700 -0.000 0.000 0.923 7 P HA 0.025 4.445 4.420 -0.000 0.000 0.274 7 P C -0.992 176.308 177.300 -0.000 0.000 1.291 7 P CA -0.257 62.843 63.100 -0.000 0.000 0.815 7 P CB 0.064 31.764 31.700 -0.000 0.000 0.897 8 R N 3.165 123.665 120.500 -0.000 0.000 2.539 8 R HA 0.105 4.445 4.340 -0.000 0.000 0.275 8 R C -0.499 175.801 176.300 -0.000 0.000 1.077 8 R CA -0.576 55.524 56.100 -0.000 0.000 1.097 8 R CB 0.519 30.819 30.300 -0.000 0.000 1.018 8 R HN 0.005 8.275 8.270 -0.000 0.000 0.483 9 R N -0.765 119.735 120.500 -0.000 0.000 1.144 9 R HA -0.170 4.170 4.340 -0.000 0.000 0.425 9 R C -0.618 175.682 176.300 -0.000 0.000 1.259 9 R CA -0.313 55.787 56.100 -0.000 0.000 0.652 9 R CB -0.365 29.935 30.300 -0.000 0.000 2.527 9 R HN 0.297 8.567 8.270 -0.000 0.000 0.514 10 R N 0.000 120.500 120.500 -0.000 0.000 2.786 10 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 10 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 10 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 10 R HN 0.000 8.270 8.270 -0.000 0.000 0.535