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 1vwk_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 4.466 4.460 0.010 0.000 0.325 1 C C 0.000 174.994 174.990 0.006 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 4 P HA -0.117 4.274 4.420 -0.049 0.000 0.223 4 P C -0.359 176.992 177.300 0.085 0.000 1.144 4 P CA 0.975 64.018 63.100 -0.096 0.000 0.783 4 P CB 0.404 32.004 31.700 -0.166 0.000 0.771 5 Q N -0.885 119.130 119.800 0.357 0.000 2.331 5 Q HA -0.037 4.385 4.340 0.136 0.000 0.203 5 Q C 0.897 176.972 176.000 0.125 0.000 0.944 5 Q CA 0.568 56.507 55.803 0.225 0.000 0.892 5 Q CB 0.652 29.505 28.738 0.193 0.000 0.983 5 Q HN -0.116 8.659 8.270 0.928 0.052 0.482 6 G N 0.572 109.453 108.800 0.136 0.000 2.535 6 G HA2 0.211 4.199 3.960 0.045 0.000 0.282 6 G HA3 0.211 4.212 3.960 0.068 0.000 0.282 6 G C -1.670 173.257 174.900 0.045 0.000 1.350 6 G CA -1.306 43.835 45.100 0.067 0.000 1.039 6 G HN -0.621 7.766 8.290 0.210 0.030 0.509 7 P HA 0.250 4.681 4.420 0.019 0.000 0.279 7 P C -1.894 175.417 177.300 0.019 0.000 1.282 7 P CA -1.204 61.908 63.100 0.021 0.000 0.788 7 P CB -0.724 30.985 31.700 0.015 0.000 1.139 8 P HA -0.058 4.328 4.420 0.010 0.040 0.341 8 P C -1.207 176.099 177.300 0.010 0.000 1.407 8 P CA -0.220 62.886 63.100 0.010 0.000 0.837 8 P CB 0.222 31.926 31.700 0.007 0.000 2.024 9 K N 0.000 120.403 120.400 0.005 0.000 2.780 9 K HA 0.000 4.338 4.320 0.003 -0.016 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 0.003 0.000 1.064 9 K HN 0.000 8.510 8.250 0.005 -0.257 0.543