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 1tor_1_A DATA FIRST_RESID 1 DATA SEQUENCE WNPADYGGIK 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 W HA 0.000 4.699 4.660 0.064 0.000 0.303 1 W C 0.000 176.565 176.519 0.077 0.000 1.175 1 W CA 0.000 57.361 57.345 0.027 0.000 1.226 1 W CB 0.000 29.421 29.460 -0.065 0.000 1.126 2 N N 2.369 121.172 118.700 0.173 0.000 2.265 2 N HA -0.152 4.666 4.740 0.129 0.000 0.231 2 N C -0.662 174.859 175.510 0.017 0.000 1.266 2 N CA 0.280 53.387 53.050 0.096 0.000 0.862 2 N CB -0.782 37.755 38.487 0.082 0.000 1.100 2 N HN -0.402 8.100 8.380 0.204 0.000 0.439 3 P HA -0.204 4.183 4.420 -0.055 0.000 0.228 3 P C -1.506 175.775 177.300 -0.030 0.000 1.151 3 P CA 1.044 64.130 63.100 -0.024 0.000 0.770 3 P CB -0.115 31.581 31.700 -0.007 0.000 0.786 4 A N -3.783 119.030 122.820 -0.012 0.000 2.797 4 A HA 0.036 4.340 4.320 -0.026 0.000 0.287 4 A C -0.795 176.782 177.584 -0.013 0.000 1.369 4 A CA -0.144 51.884 52.037 -0.015 0.000 0.968 4 A CB -0.097 18.902 19.000 -0.002 0.000 1.069 4 A HN -0.522 7.713 8.150 0.005 -0.082 0.571 5 D N -0.919 119.466 120.400 -0.024 0.000 2.429 5 D HA 0.035 4.668 4.640 -0.012 0.000 0.108 5 D C -0.463 175.806 176.300 -0.051 0.000 1.418 5 D CA 1.059 55.053 54.000 -0.010 0.000 1.442 5 D CB 0.506 41.328 40.800 0.037 0.000 2.234 5 D HN -0.563 7.678 8.370 -0.041 0.104 0.196 6 Y N 1.186 121.358 120.300 -0.214 0.000 2.163 6 Y HA -0.218 4.170 4.550 -0.270 0.000 0.288 6 Y C 1.530 177.222 175.900 -0.347 0.000 1.136 6 Y CA 3.088 60.967 58.100 -0.369 0.000 1.147 6 Y CB 0.790 38.791 38.460 -0.766 0.000 0.987 6 Y HN -0.445 7.850 8.280 0.026 0.000 0.509 7 G N -3.666 104.988 108.800 -0.243 0.000 2.535 7 G HA2 -0.270 3.529 3.960 -0.269 0.000 0.218 7 G HA3 -0.270 3.608 3.960 -0.137 0.000 0.218 7 G C 0.403 175.190 174.900 -0.187 0.000 1.122 7 G CA 0.573 45.542 45.100 -0.219 0.000 0.769 7 G HN -0.446 7.747 8.290 -0.161 0.000 0.549 8 G N 0.694 109.394 108.800 -0.167 0.000 2.518 8 G HA2 -0.174 3.726 3.960 -0.100 0.000 0.213 8 G HA3 -0.174 3.727 3.960 -0.099 0.000 0.213 8 G C -0.138 174.671 174.900 -0.151 0.000 1.226 8 G CA 0.871 45.895 45.100 -0.126 0.000 0.822 8 G HN -0.601 7.412 8.290 -0.169 0.176 0.546 9 I N -0.648 119.816 120.570 -0.177 0.000 2.499 9 I HA 0.009 4.100 4.170 -0.132 0.000 0.243 9 I C 0.541 176.512 176.117 -0.244 0.000 1.085 9 I CA 0.698 61.898 61.300 -0.167 0.000 1.422 9 I CB 0.826 38.755 38.000 -0.119 0.000 1.165 9 I HN -0.653 7.451 8.210 -0.177 0.000 0.440 10 K N 0.000 120.165 120.400 -0.391 0.000 2.780 10 K HA 0.000 4.120 4.320 -0.334 0.000 0.191 10 K CA 0.000 55.964 56.287 -0.539 0.000 0.838 10 K CB 0.000 32.108 32.500 -0.653 0.000 1.064 10 K HN 0.000 8.015 8.250 -0.392 0.000 0.543