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 1pau_1_C DATA FIRST_RESID 502 DATA SEQUENCE DEVD 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 502 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 502 D C 0.000 176.300 176.300 -0.000 0.000 2.045 502 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 502 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 503 E N -0.070 120.130 120.200 -0.000 0.000 2.408 503 E HA 0.624 4.974 4.350 -0.000 0.000 0.275 503 E C -0.534 176.066 176.600 -0.000 0.000 0.935 503 E CA -1.167 55.233 56.400 -0.000 0.000 0.775 503 E CB 2.805 32.505 29.700 -0.000 0.000 1.277 503 E HN 0.235 8.595 8.360 -0.000 0.000 0.455 504 V N -1.561 118.353 119.914 -0.000 0.000 2.966 504 V HA 0.621 4.741 4.120 -0.000 0.000 0.317 504 V C -0.418 175.676 176.094 -0.000 0.000 1.070 504 V CA -0.576 61.724 62.300 -0.000 0.000 1.008 504 V CB 1.689 33.512 31.823 -0.000 0.000 1.070 504 V HN 0.569 8.759 8.190 -0.000 0.000 0.457 505 D N 0.000 120.400 120.400 -0.000 0.000 6.856 505 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 505 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 505 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 505 D HN 0.000 8.370 8.370 -0.000 0.000 0.683