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 1juq_1_G DATA FIRST_RESID 307 DATA SEQUENCE DDHLL 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 307 D HA 0.000 nan 4.640 nan 0.000 0.175 307 D C 0.000 176.360 176.300 0.100 0.000 2.045 307 D CA 0.000 54.034 54.000 0.057 0.000 0.868 307 D CB 0.000 40.829 40.800 0.049 0.000 0.688 308 D N 0.618 121.061 120.400 0.070 0.000 2.325 308 D HA 0.195 4.835 4.640 0.000 0.000 0.237 308 D C 0.084 176.519 176.300 0.225 0.000 1.328 308 D CA 0.613 54.655 54.000 0.070 0.000 0.918 308 D CB 0.222 41.037 40.800 0.025 0.000 1.156 308 D HN 0.320 nan 8.370 nan 0.000 0.485 309 H N -0.990 118.080 119.070 -0.000 0.000 2.595 309 H HA 0.337 4.893 4.556 -0.000 0.000 0.346 309 H C -0.354 174.974 175.328 -0.000 0.000 1.181 309 H CA -1.433 54.615 56.048 -0.000 0.000 1.242 309 H CB 1.276 31.038 29.762 -0.000 0.000 1.652 309 H HN 0.161 nan 8.280 nan 0.000 0.548 310 L N 2.463 123.758 121.223 0.120 0.000 2.559 310 L HA -0.056 4.284 4.340 0.000 0.000 0.274 310 L C -0.142 176.765 176.870 0.062 0.000 1.205 310 L CA 0.159 55.035 54.840 0.061 0.000 0.907 310 L CB -0.343 41.733 42.059 0.029 0.000 1.153 310 L HN 0.394 nan 8.230 nan 0.000 0.490 311 L N 0.000 121.248 121.223 0.042 0.000 0.000 311 L HA 0.000 4.340 4.340 0.000 0.000 0.000 311 L CA 0.000 54.858 54.840 0.031 0.000 0.000 311 L CB 0.000 42.071 42.059 0.019 0.000 0.000 311 L HN 0.000 nan 8.230 nan 0.000 0.000