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 1vwg_1_P DATA FIRST_RESID 1 DATA SEQUENCE CHPQGPPC 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 C HA 0.000 4.478 4.460 0.031 0.000 0.325 1 C C 0.000 175.006 174.990 0.027 0.000 1.270 1 C CA 0.000 59.037 59.018 0.032 0.000 1.963 1 C CB 0.000 27.746 27.740 0.010 0.000 2.134 2 H N 3.226 122.296 119.070 -0.000 0.000 2.928 2 H HA 0.148 4.704 4.556 -0.000 0.000 0.338 2 H C 0.104 175.432 175.328 -0.000 0.000 1.047 2 H CA 0.206 56.254 56.048 -0.000 0.000 1.435 2 H CB 1.073 30.835 29.762 -0.000 0.000 1.428 2 H HN -0.165 8.205 8.280 0.151 0.000 0.590 3 P HA -0.221 4.500 4.420 -0.088 -0.354 0.223 3 P C 0.042 177.407 177.300 0.109 0.000 1.140 3 P CA 1.548 64.551 63.100 -0.162 0.000 0.783 3 P CB 0.183 31.722 31.700 -0.269 0.000 0.759 4 Q N -1.549 118.532 119.800 0.469 0.000 2.360 4 Q HA 0.018 4.450 4.340 0.154 0.000 0.202 4 Q C 0.218 176.295 176.000 0.129 0.000 0.915 4 Q CA -0.018 55.934 55.803 0.248 0.000 0.943 4 Q CB 1.008 29.835 28.738 0.148 0.000 1.064 4 Q HN 0.071 8.986 8.270 1.221 0.088 0.511 5 G N 0.885 109.764 108.800 0.133 0.000 2.613 5 G HA2 0.385 4.374 3.960 0.049 0.000 0.303 5 G HA3 0.385 4.386 3.960 0.069 0.000 0.303 5 G C -2.500 172.427 174.900 0.045 0.000 1.312 5 G CA -1.689 43.452 45.100 0.068 0.000 1.036 5 G HN -0.149 8.081 8.290 0.178 0.167 0.513 6 P HA 0.384 4.815 4.420 0.019 0.000 0.290 6 P C -1.387 175.923 177.300 0.017 0.000 1.275 6 P CA -1.748 61.364 63.100 0.020 0.000 0.841 6 P CB -0.171 31.538 31.700 0.015 0.000 1.042 7 P HA 0.006 4.432 4.420 0.010 0.000 0.302 7 P C -0.309 176.995 177.300 0.007 0.000 1.307 7 P CA -0.318 62.787 63.100 0.009 0.000 0.754 7 P CB 0.414 32.117 31.700 0.005 0.000 1.298 8 C N 0.000 119.301 119.300 0.001 0.000 2.653 8 C HA 0.000 4.453 4.460 -0.012 0.000 0.325 8 C CA 0.000 59.012 59.018 -0.009 0.000 1.963 8 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 8 C HN 0.000 8.230 8.230 0.001 0.000 0.568