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 3pd0_1_B DATA FIRST_RESID 2 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 E N 0.020 120.220 120.200 -0.000 0.000 2.393 3 E HA 0.634 4.984 4.350 -0.000 0.000 0.273 3 E C -0.439 176.161 176.600 -0.000 0.000 0.918 3 E CA -1.239 55.160 56.400 -0.000 0.000 0.773 3 E CB 2.903 32.603 29.700 -0.000 0.000 1.275 3 E HN 0.228 8.588 8.360 -0.000 0.000 0.451 4 V N -1.350 118.564 119.914 -0.000 0.000 2.713 4 V HA 0.514 4.634 4.120 -0.000 0.000 0.307 4 V C -0.251 175.843 176.094 -0.000 0.000 1.052 4 V CA -0.743 61.557 62.300 -0.000 0.000 0.967 4 V CB 1.617 33.440 31.823 -0.000 0.000 1.019 4 V HN 0.544 8.734 8.190 -0.000 0.000 0.459 5 D N 0.000 120.400 120.400 -0.000 0.000 6.856 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.683