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 1lxg_5_B DATA FIRST_RESID 181 DATA SEQUENCE YRGWKHWVYY TCCPDTPY 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 181 Y HA 0.000 4.440 4.550 -0.184 0.000 0.201 181 Y C 0.000 175.594 175.900 -0.510 0.000 1.272 181 Y CA 0.000 57.948 58.100 -0.253 0.000 1.940 181 Y CB 0.000 38.323 38.460 -0.228 0.000 1.050 182 R N -0.434 119.910 120.500 -0.261 0.000 1.070 182 R HA -0.261 3.955 4.340 -0.206 0.000 0.423 182 R C -0.226 175.877 176.300 -0.328 0.000 1.363 182 R CA -0.134 55.772 56.100 -0.323 0.000 1.323 182 R CB 0.034 30.063 30.300 -0.451 0.000 3.683 182 R HN 0.520 8.672 8.270 -0.195 0.000 0.499 183 G N 0.981 109.679 108.800 -0.169 0.000 2.327 183 G HA2 -0.158 3.802 3.960 0.001 0.000 0.278 183 G HA3 -0.158 3.805 3.960 0.005 0.000 0.278 183 G C -0.893 173.980 174.900 -0.046 0.000 1.145 183 G CA 0.006 45.075 45.100 -0.052 0.000 1.097 183 G HN 0.207 8.416 8.290 -0.135 0.000 0.430 184 W N 4.586 125.858 121.300 -0.046 0.000 3.049 184 W HA -0.007 4.601 4.660 -0.086 0.000 0.286 184 W C 0.048 176.416 176.519 -0.251 0.000 1.008 184 W CA 0.081 57.367 57.345 -0.098 0.000 1.886 184 W CB 0.289 29.720 29.460 -0.048 0.000 1.229 184 W HN 0.197 8.481 8.180 0.173 0.000 0.524 185 K N -0.013 120.432 120.400 0.075 0.000 2.109 185 K HA 0.064 4.202 4.320 -0.304 0.000 0.243 185 K C -0.685 175.803 176.600 -0.187 0.000 1.006 185 K CA -0.180 56.025 56.287 -0.137 0.000 0.917 185 K CB 0.955 33.470 32.500 0.025 0.000 1.081 185 K HN -0.298 8.096 8.250 0.240 0.000 0.468 186 H N 0.062 119.257 119.070 0.209 0.000 2.697 186 H HA 0.148 4.827 4.556 0.204 0.000 0.270 186 H C -1.450 174.042 175.328 0.273 0.000 1.188 186 H CA -1.341 54.834 56.048 0.213 0.000 1.322 186 H CB -0.792 29.078 29.762 0.181 0.000 1.405 186 H HN 0.262 8.529 8.280 -0.021 0.000 0.502 187 W N 6.009 127.422 121.300 0.189 0.000 2.318 187 W HA 0.051 4.820 4.660 0.181 0.000 0.315 187 W C -1.975 174.638 176.519 0.156 0.000 1.033 187 W CA -0.159 57.282 57.345 0.160 0.000 1.275 187 W CB 0.391 29.918 29.460 0.111 0.000 1.250 187 W HN 0.386 8.850 8.180 0.474 0.000 0.421 188 V N 6.402 126.069 119.914 -0.411 0.000 5.994 188 V HA 0.036 3.757 4.120 -0.665 0.000 0.089 188 V C -0.612 175.268 176.094 -0.356 0.000 0.983 188 V CA -0.309 61.725 62.300 -0.443 0.000 1.023 188 V CB 1.419 33.168 31.823 -0.123 0.000 1.609 188 V HN 0.023 8.026 8.190 -0.313 0.000 0.642 189 Y N 0.326 120.474 120.300 -0.253 0.000 2.543 189 Y HA -0.497 4.011 4.550 -0.070 0.000 0.026 189 Y C -0.358 175.524 175.900 -0.030 0.000 1.737 189 Y CA 1.382 59.399 58.100 -0.137 0.000 1.393 189 Y CB -0.796 37.562 38.460 -0.171 0.000 2.040 189 Y HN -0.400 7.824 8.280 -0.093 0.000 0.260 190 Y N 4.147 124.424 120.300 -0.039 0.000 2.543 190 Y HA -0.398 4.130 4.550 -0.037 0.000 0.026 190 Y C -1.192 174.679 175.900 -0.049 0.000 1.737 190 Y CA 0.523 58.618 58.100 -0.008 0.000 1.393 190 Y CB 0.080 38.583 38.460 0.070 0.000 2.040 190 Y HN 0.388 8.626 8.280 -0.071 0.000 0.260 191 T N 6.576 121.018 114.554 -0.187 0.000 2.656 191 T HA -0.262 3.989 4.350 -0.165 0.000 0.258 191 T C -0.384 174.065 174.700 -0.419 0.000 1.020 191 T CA 1.999 63.914 62.100 -0.308 0.000 1.191 191 T CB 0.260 68.967 68.868 -0.268 0.000 1.004 191 T HN 0.016 8.351 8.240 0.159 0.000 0.498 192 C N 3.841 123.004 119.300 -0.228 0.000 5.735 192 C HA 0.137 4.492 4.460 -0.174 0.000 0.323 192 C C -1.234 173.699 174.990 -0.094 0.000 0.680 192 C CA -0.190 58.722 59.018 -0.176 0.000 2.376 192 C CB 0.802 28.430 27.740 -0.187 0.000 2.077 192 C HN 0.580 8.712 8.230 -0.164 0.000 0.334 193 C N 1.342 120.590 119.300 -0.086 0.000 3.311 193 C HA 0.501 4.948 4.460 -0.020 0.000 0.366 193 C C -2.983 171.988 174.990 -0.031 0.000 1.694 193 C CA -2.043 56.953 59.018 -0.037 0.000 1.244 193 C CB -0.073 27.660 27.740 -0.011 0.000 2.038 193 C HN 0.101 8.263 8.230 -0.113 0.000 0.436 194 P HA -0.139 4.280 4.420 -0.001 0.000 0.258 194 P C -1.848 175.445 177.300 -0.012 0.000 1.172 194 P CA 0.333 63.438 63.100 0.009 0.000 0.762 194 P CB 0.371 32.103 31.700 0.053 0.000 0.764 195 D N 2.018 122.398 120.400 -0.034 0.000 2.583 195 D HA -0.273 4.317 4.640 -0.082 0.000 0.232 195 D C 0.738 177.007 176.300 -0.050 0.000 1.128 195 D CA 0.776 54.739 54.000 -0.061 0.000 0.859 195 D CB 0.037 40.797 40.800 -0.066 0.000 1.169 195 D HN -0.024 8.328 8.370 -0.031 0.000 0.481 196 T N -0.149 114.359 114.554 -0.076 0.000 3.783 196 T HA 0.177 4.554 4.350 0.046 0.000 0.262 196 T C -0.610 174.057 174.700 -0.054 0.000 1.381 196 T CA -3.037 59.050 62.100 -0.021 0.000 1.155 196 T CB -1.521 67.347 68.868 -0.001 0.000 1.256 196 T HN 0.074 8.237 8.240 -0.128 0.000 0.807 197 P HA -0.027 4.298 4.420 -0.159 0.000 0.220 197 P C -0.467 176.729 177.300 -0.174 0.000 1.152 197 P CA 0.722 63.725 63.100 -0.163 0.000 0.812 197 P CB 0.359 31.915 31.700 -0.239 0.000 0.792 198 Y N 0.000 120.279 120.300 -0.035 0.000 0.000 198 Y HA 0.000 4.575 4.550 0.042 0.000 0.000 198 Y CA 0.000 58.132 58.100 0.053 0.000 0.000 198 Y CB 0.000 38.503 38.460 0.071 0.000 0.000 198 Y HN 0.000 8.350 8.280 0.117 0.000 0.000