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 1vwr_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 -0.086 4.292 4.420 -0.069 0.000 0.222 4 P C 0.125 177.455 177.300 0.050 0.000 1.142 4 P CA 1.177 64.197 63.100 -0.134 0.000 0.788 4 P CB 0.310 31.888 31.700 -0.202 0.000 0.767 5 Q N -1.439 118.538 119.800 0.295 0.000 2.432 5 Q HA -0.066 4.348 4.340 0.124 0.000 0.205 5 Q C 0.957 177.033 176.000 0.126 0.000 0.945 5 Q CA -0.035 55.895 55.803 0.212 0.000 0.924 5 Q CB 0.681 29.549 28.738 0.216 0.000 1.016 5 Q HN -0.160 8.504 8.270 0.750 0.056 0.503 6 G N 0.965 109.848 108.800 0.137 0.000 2.651 6 G HA2 0.119 4.110 3.960 0.052 0.000 0.260 6 G HA3 0.119 4.123 3.960 0.073 0.000 0.260 6 G C -1.478 173.449 174.900 0.043 0.000 1.216 6 G CA -1.243 43.900 45.100 0.071 0.000 0.913 6 G HN -0.520 7.842 8.290 0.201 0.048 0.535 7 P HA 0.163 4.594 4.420 0.018 0.000 0.274 7 P C -1.942 175.369 177.300 0.018 0.000 1.264 7 P CA -1.113 61.998 63.100 0.020 0.000 0.795 7 P CB -0.942 30.766 31.700 0.014 0.000 1.064 8 P HA -0.191 4.195 4.420 0.010 0.041 0.313 8 P C -1.295 176.011 177.300 0.011 0.000 1.332 8 P CA -0.117 62.990 63.100 0.010 0.000 0.777 8 P CB 0.161 31.865 31.700 0.007 0.000 1.599 9 K N 0.000 120.403 120.400 0.006 0.000 2.780 9 K HA 0.000 4.322 4.320 0.004 0.000 0.191 9 K CA 0.000 56.290 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 8.506 8.250 0.006 -0.253 0.543