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 1ucy_1_G DATA FIRST_RESID 7 DATA SEQUENCE DFLAEGGGVX XP 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.370 176.300 0.117 0.000 2.045 7 D CA 0.000 54.052 54.000 0.087 0.000 0.868 7 D CB 0.000 40.831 40.800 0.052 0.000 0.688 8 F N 3.053 123.003 119.950 -0.000 0.000 2.045 8 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 8 F C 1.510 177.310 175.800 -0.000 0.000 1.114 8 F CA 1.606 59.606 58.000 -0.000 0.000 1.207 8 F CB -0.098 38.902 39.000 -0.000 0.000 0.964 8 F HN 0.494 nan 8.300 nan 0.000 0.486 9 L N -0.080 121.190 121.223 0.079 0.000 2.131 9 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 9 L C 2.566 179.403 176.870 -0.055 0.000 1.092 9 L CA 1.823 56.653 54.840 -0.016 0.000 0.759 9 L CB -1.691 40.405 42.059 0.062 0.000 0.903 9 L HN 0.260 nan 8.230 nan 0.000 0.435 10 A N -1.126 121.679 122.820 -0.025 0.000 1.897 10 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 10 A C 1.917 179.469 177.584 -0.054 0.000 1.181 10 A CA 1.043 53.063 52.037 -0.027 0.000 0.620 10 A CB -0.277 18.720 19.000 -0.004 0.000 0.821 10 A HN 0.376 nan 8.150 nan 0.000 0.443 11 E N -0.848 119.307 120.200 -0.075 0.000 2.511 11 E HA 0.165 4.515 4.350 -0.000 0.000 0.196 11 E C 1.210 177.725 176.600 -0.142 0.000 1.066 11 E CA 0.682 57.028 56.400 -0.090 0.000 0.871 11 E CB -0.292 29.365 29.700 -0.072 0.000 0.863 11 E HN 0.823 nan 8.360 nan 0.000 0.520 12 G N 0.771 109.462 108.800 -0.181 0.000 2.175 12 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 12 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 12 G C 0.693 175.397 174.900 -0.327 0.000 0.982 12 G CA -0.029 44.953 45.100 -0.197 0.000 0.641 12 G HN 0.542 nan 8.290 nan 0.000 0.527 13 G N -0.162 108.260 108.800 -0.629 0.000 2.554 13 G HA2 0.620 4.579 3.960 -0.000 0.000 0.238 13 G HA3 0.620 4.579 3.960 -0.000 0.000 0.238 13 G C 0.416 174.837 174.900 -0.799 0.000 1.259 13 G CA 0.448 44.900 45.100 -1.080 0.000 0.843 13 G HN 1.461 nan 8.290 nan 0.000 0.582 14 G N -0.131 108.484 108.800 -0.308 0.000 2.739 14 G HA2 0.644 4.604 3.960 -0.000 0.000 0.291 14 G HA3 0.644 4.604 3.960 -0.000 0.000 0.291 14 G C -0.095 174.960 174.900 0.259 0.000 1.478 14 G CA 0.073 45.204 45.100 0.053 0.000 1.062 14 G HN 1.277 nan 8.290 nan 0.000 0.532 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P CA 0.000 63.108 63.100 0.013 0.000 0.800 18 P CB 0.000 31.706 31.700 0.009 0.000 0.726