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 1o6o_1_F DATA FIRST_RESID 9 DATA SEQUENCE AFSFGA 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.668 177.584 0.141 0.000 1.274 9 A CA 0.000 52.104 52.037 0.112 0.000 0.836 9 A CB 0.000 19.057 19.000 0.095 0.000 0.831 10 F N 2.937 122.912 119.950 0.043 0.000 2.445 10 F HA 0.519 5.046 4.527 -0.000 0.000 0.359 10 F C 0.550 176.381 175.800 0.053 0.000 1.101 10 F CA 0.464 58.464 58.000 -0.000 0.000 1.177 10 F CB 0.819 39.802 39.000 -0.028 0.000 1.110 10 F HN 0.519 nan 8.300 nan 0.000 0.522 11 S N 6.124 121.777 115.700 -0.078 0.000 2.541 11 S HA 0.478 4.948 4.470 -0.000 0.000 0.283 11 S C -0.869 173.769 174.600 0.063 0.000 1.196 11 S CA -0.407 57.848 58.200 0.091 0.000 1.062 11 S CB 0.838 64.014 63.200 -0.039 0.000 1.009 11 S HN 0.455 nan 8.310 nan 0.000 0.502 12 F N 1.259 121.317 119.950 0.181 0.000 2.422 12 F HA 0.642 5.169 4.527 0.000 0.000 0.333 12 F C 1.391 177.244 175.800 0.088 0.000 1.095 12 F CA 0.382 58.504 58.000 0.204 0.000 1.038 12 F CB 1.317 40.430 39.000 0.187 0.000 1.156 12 F HN 0.803 nan 8.300 nan 0.000 0.483 13 G N 1.410 110.325 108.800 0.192 0.000 2.729 13 G HA2 0.128 4.088 3.960 -0.000 0.000 0.216 13 G HA3 0.128 4.088 3.960 -0.000 0.000 0.216 13 G C -0.058 174.863 174.900 0.035 0.000 1.252 13 G CA 0.107 45.274 45.100 0.111 0.000 0.751 13 G HN 1.618 nan 8.290 nan 0.000 0.527 14 A N 0.000 122.825 122.820 0.008 0.000 2.254 14 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 14 A CA 0.000 nan 52.037 nan 0.000 0.836 14 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 14 A HN 0.000 nan 8.150 nan 0.000 0.486