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 2eh8_1_P DATA FIRST_RESID 1 DATA SEQUENCE ANSNNPDWDF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 N N 0.798 119.487 118.700 -0.019 0.000 2.301 2 N HA 0.091 4.831 4.740 0.000 0.000 0.267 2 N C 1.122 176.613 175.510 -0.031 0.000 1.304 2 N CA 1.171 54.200 53.050 -0.036 0.000 0.851 2 N CB 0.620 39.077 38.487 -0.050 0.000 1.070 2 N HN 0.977 nan 8.380 nan 0.000 0.483 3 S N 2.334 118.009 115.700 -0.041 0.000 2.512 3 S HA 0.134 4.604 4.470 0.000 0.000 0.216 3 S C 1.113 175.683 174.600 -0.049 0.000 1.006 3 S CA -0.404 57.777 58.200 -0.032 0.000 0.915 3 S CB 0.004 63.189 63.200 -0.025 0.000 0.824 3 S HN 0.539 nan 8.310 nan 0.000 0.497 4 N N 2.911 121.561 118.700 -0.083 0.000 2.270 4 N HA 0.073 4.814 4.740 0.000 0.000 0.181 4 N C -0.276 175.151 175.510 -0.138 0.000 1.016 4 N CA 0.783 53.768 53.050 -0.109 0.000 0.870 4 N CB -0.172 38.230 38.487 -0.141 0.000 0.979 4 N HN 0.466 nan 8.380 nan 0.000 0.431 5 N N 0.045 118.644 118.700 -0.169 0.000 2.697 5 N HA 0.127 4.867 4.740 0.000 0.000 0.253 5 N C -2.066 173.444 175.510 0.001 0.000 1.604 5 N CA -0.792 52.152 53.050 -0.176 0.000 0.772 5 N CB 2.006 40.130 38.487 -0.605 0.000 1.267 5 N HN 0.055 nan 8.380 nan 0.000 0.510 6 P HA -0.225 nan 4.420 nan 0.000 0.219 6 P C 0.774 178.187 177.300 0.187 0.000 1.158 6 P CA 1.622 64.778 63.100 0.093 0.000 0.895 6 P CB 0.097 31.836 31.700 0.064 0.000 0.792 7 D N -2.130 118.419 120.400 0.248 0.000 2.407 7 D HA -0.171 4.469 4.640 0.000 0.000 0.234 7 D C 0.877 177.452 176.300 0.459 0.000 1.029 7 D CA 0.375 54.558 54.000 0.305 0.000 0.937 7 D CB -1.060 39.887 40.800 0.246 0.000 0.882 7 D HN 0.257 nan 8.370 nan 0.000 0.531 8 W N 0.956 122.334 121.300 0.130 0.000 3.316 8 W HA 0.257 4.917 4.660 0.000 0.000 0.327 8 W C -0.350 176.081 176.519 -0.146 0.000 1.232 8 W CA -0.545 56.877 57.345 0.128 0.000 1.805 8 W CB 0.231 29.721 29.460 0.050 0.000 1.090 8 W HN -0.186 nan 8.180 nan 0.000 0.654 9 D N 0.604 121.043 120.400 0.066 0.000 2.425 9 D HA 0.370 5.011 4.640 0.000 0.000 0.240 9 D C -0.425 175.817 176.300 -0.096 0.000 1.080 9 D CA -0.188 53.700 54.000 -0.186 0.000 0.836 9 D CB 0.966 41.745 40.800 -0.035 0.000 1.125 9 D HN -0.150 nan 8.370 nan 0.000 0.525 10 F N 0.000 119.968 119.950 0.029 0.000 2.286 10 F HA 0.000 4.527 4.527 0.000 0.000 0.279 10 F CA 0.000 58.006 58.000 0.010 0.000 1.383 10 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574