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 1tos_1_A DATA FIRST_RESID 1 DATA SEQUENCE WNPADYGGIA 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 4.785 4.660 0.208 0.000 0.303 1 W C 0.000 176.627 176.519 0.180 0.000 1.175 1 W CA 0.000 57.450 57.345 0.176 0.000 1.226 1 W CB 0.000 29.553 29.460 0.155 0.000 1.126 2 N N 3.496 122.317 118.700 0.202 0.000 2.372 2 N HA 0.355 5.102 4.740 0.011 0.000 0.291 2 N C -1.493 173.762 175.510 -0.425 0.000 1.024 2 N CA -2.295 50.740 53.050 -0.025 0.000 0.873 2 N CB 2.640 41.115 38.487 -0.019 0.000 1.206 2 N HN -0.188 8.295 8.380 0.170 0.000 0.486 3 P HA -0.231 2.929 4.420 -2.100 0.000 0.216 3 P C 0.896 177.805 177.300 -0.652 0.000 1.154 3 P CA 2.424 64.931 63.100 -0.989 0.000 0.865 3 P CB 0.039 31.478 31.700 -0.436 0.000 0.789 4 A N -3.358 119.266 122.820 -0.326 0.000 1.969 4 A HA -0.161 4.068 4.320 -0.151 0.000 0.218 4 A C 1.471 178.982 177.584 -0.122 0.000 1.169 4 A CA 2.000 53.932 52.037 -0.176 0.000 0.635 4 A CB -0.818 18.117 19.000 -0.108 0.000 0.810 4 A HN 0.068 8.052 8.150 -0.277 0.000 0.445 5 D N -2.294 118.035 120.400 -0.119 0.000 2.310 5 D HA -0.122 4.502 4.640 -0.027 0.000 0.212 5 D C -0.454 175.883 176.300 0.062 0.000 0.965 5 D CA 0.809 54.794 54.000 -0.024 0.000 0.879 5 D CB 0.408 41.203 40.800 -0.009 0.000 0.921 5 D HN -0.564 7.666 8.370 -0.185 0.028 0.510 6 Y N -2.055 118.178 120.300 -0.112 0.000 2.620 6 Y HA -0.157 4.414 4.550 -0.212 -0.148 0.330 6 Y C 0.460 176.294 175.900 -0.109 0.000 1.186 6 Y CA 0.029 58.045 58.100 -0.140 0.000 1.467 6 Y CB -0.791 37.603 38.460 -0.110 0.000 1.262 6 Y HN -0.830 7.364 8.280 -0.042 0.061 0.550 7 G N 4.270 113.062 108.800 -0.012 0.000 3.958 7 G HA2 0.038 3.988 3.960 -0.018 0.000 0.127 7 G HA3 0.038 3.980 3.960 -0.030 0.000 0.127 7 G C -0.688 174.157 174.900 -0.092 0.000 1.260 7 G CA 0.733 45.810 45.100 -0.039 0.000 1.105 7 G HN 0.163 8.394 8.290 -0.098 0.000 0.431 8 G N 1.191 109.924 108.800 -0.112 0.000 2.404 8 G HA2 -0.100 3.799 3.960 -0.102 0.000 0.214 8 G HA3 -0.100 3.793 3.960 -0.113 0.000 0.214 8 G C 0.405 175.159 174.900 -0.242 0.000 1.189 8 G CA 0.212 45.231 45.100 -0.135 0.000 0.789 8 G HN 0.217 8.450 8.290 -0.095 0.000 0.533 9 I N 2.570 122.916 120.570 -0.373 0.000 2.598 9 I HA -0.095 3.589 4.170 -0.811 0.000 0.284 9 I C -0.993 174.597 176.117 -0.878 0.000 1.140 9 I CA 0.490 61.319 61.300 -0.784 0.000 1.420 9 I CB 0.083 37.494 38.000 -0.981 0.000 1.387 9 I HN -0.059 7.984 8.210 -0.279 0.000 0.553 10 A N 0.000 122.260 122.820 -0.933 0.000 2.254 10 A HA 0.000 3.493 4.320 -1.378 0.000 0.244 10 A CA 0.000 51.534 52.037 -0.838 0.000 0.836 10 A CB 0.000 18.788 19.000 -0.353 0.000 0.831 10 A HN 0.000 7.621 8.150 -0.882 0.000 0.486