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 1vwq_1_P DATA FIRST_RESID 1 DATA SEQUENCE CXHPQGPPK 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 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.746 27.740 0.009 0.000 2.134 4 P HA -0.091 4.282 4.420 -0.079 0.000 0.222 4 P C 0.143 177.464 177.300 0.035 0.000 1.142 4 P CA 1.213 64.222 63.100 -0.152 0.000 0.788 4 P CB 0.314 31.881 31.700 -0.222 0.000 0.767 5 Q N -1.582 118.394 119.800 0.293 0.000 2.432 5 Q HA -0.063 4.354 4.340 0.128 0.000 0.205 5 Q C 0.967 177.047 176.000 0.133 0.000 0.945 5 Q CA -0.047 55.892 55.803 0.227 0.000 0.924 5 Q CB 0.665 29.549 28.738 0.242 0.000 1.016 5 Q HN -0.079 8.572 8.270 0.729 0.056 0.503 6 G N 0.960 109.841 108.800 0.136 0.000 2.588 6 G HA2 0.185 4.176 3.960 0.052 0.000 0.278 6 G HA3 0.185 4.187 3.960 0.070 0.000 0.278 6 G C -1.601 173.325 174.900 0.042 0.000 1.307 6 G CA -1.216 43.926 45.100 0.069 0.000 1.016 6 G HN -0.431 7.817 8.290 0.186 0.154 0.503 7 P HA 0.215 4.646 4.420 0.018 0.000 0.274 7 P C -1.939 175.372 177.300 0.018 0.000 1.260 7 P CA -1.215 61.897 63.100 0.019 0.000 0.793 7 P CB -0.929 30.779 31.700 0.014 0.000 1.048 8 P HA -0.177 4.206 4.420 0.010 0.043 0.321 8 P C -1.244 176.063 177.300 0.011 0.000 1.338 8 P CA -0.176 62.930 63.100 0.010 0.000 0.764 8 P CB 0.173 31.877 31.700 0.007 0.000 1.641 9 K N 0.000 120.403 120.400 0.005 0.000 2.780 9 K HA 0.000 4.322 4.320 0.003 0.000 0.191 9 K CA 0.000 56.289 56.287 0.004 0.000 0.838 9 K CB 0.000 32.502 32.500 0.004 0.000 1.064 9 K HN 0.000 8.508 8.250 0.005 -0.255 0.543