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 1u38_1_B DATA FIRST_RESID -3 DATA SEQUENCE PVYI 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 -3 P HA 0.000 4.378 4.420 -0.070 0.000 0.216 -3 P C 0.000 177.196 177.300 -0.174 0.000 1.155 -3 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 -3 P CB 0.000 31.584 31.700 -0.193 0.000 0.726 -2 V N 0.366 120.241 119.914 -0.065 0.000 4.273 -2 V HA -0.383 3.773 4.120 0.060 0.000 0.450 -2 V C -1.165 174.877 176.094 -0.086 0.000 0.683 -2 V CA 0.256 62.543 62.300 -0.021 0.000 1.815 -2 V CB -0.683 31.123 31.823 -0.028 0.000 2.190 -2 V HN -0.177 8.019 8.190 0.009 0.000 0.492 -1 Y N 2.541 122.841 120.300 -0.000 0.000 2.308 -1 Y HA 0.037 4.587 4.550 -0.000 0.000 0.329 -1 Y C 1.034 176.934 175.900 -0.000 0.000 1.111 -1 Y CA -0.221 57.879 58.100 -0.000 0.000 1.179 -1 Y CB 0.772 39.232 38.460 -0.000 0.000 1.201 -1 Y HN -0.177 8.288 8.280 0.309 0.000 0.483 0 I N 0.000 120.647 120.570 0.128 0.000 2.984 0 I HA 0.000 4.211 4.170 0.069 0.000 0.288 0 I CA 0.000 61.346 61.300 0.077 0.000 1.566 0 I CB 0.000 38.020 38.000 0.034 0.000 1.214 0 I HN 0.000 8.274 8.210 0.106 0.000 0.494