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 1lxh_1_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 4.459 4.550 -0.151 0.000 0.201 181 Y C 0.000 175.656 175.900 -0.407 0.000 1.272 181 Y CA 0.000 57.986 58.100 -0.190 0.000 1.940 181 Y CB 0.000 38.390 38.460 -0.117 0.000 1.050 182 R N -0.461 119.750 120.500 -0.481 0.000 4.025 182 R HA -0.362 2.759 4.340 -2.031 0.000 0.279 182 R C -0.674 174.817 176.300 -1.347 0.000 0.251 182 R CA 0.517 55.957 56.100 -1.099 0.000 0.968 182 R CB -0.990 29.130 30.300 -0.300 0.000 0.994 182 R HN 0.396 8.414 8.270 -0.420 0.000 0.562 183 G N 2.527 110.910 108.800 -0.696 0.000 2.422 183 G HA2 -0.258 3.501 3.960 -0.335 0.000 0.309 183 G HA3 -0.258 3.538 3.960 -0.272 0.000 0.309 183 G C -0.338 174.363 174.900 -0.332 0.000 0.368 183 G CA 0.574 45.414 45.100 -0.433 0.000 1.095 183 G HN 0.238 8.241 8.290 -0.478 0.000 0.437 184 W N 3.374 124.642 121.300 -0.053 0.000 1.592 184 W HA -0.083 4.555 4.660 -0.037 0.000 0.624 184 W C -1.012 175.385 176.519 -0.203 0.000 1.311 184 W CA 0.080 57.380 57.345 -0.074 0.000 1.187 184 W CB 0.154 29.585 29.460 -0.048 0.000 3.278 184 W HN -0.505 7.312 8.180 -0.605 0.000 0.762 185 K N -0.851 119.569 120.400 0.035 0.000 2.482 185 K HA 0.257 4.037 4.320 -0.899 0.000 0.257 185 K C -1.566 174.831 176.600 -0.339 0.000 0.969 185 K CA -1.301 54.774 56.287 -0.354 0.000 0.842 185 K CB 0.830 33.330 32.500 0.000 0.000 1.359 185 K HN -0.307 8.070 8.250 0.212 0.000 0.441 186 H N -2.717 116.429 119.070 0.126 0.000 2.505 186 H HA 0.131 4.775 4.556 0.147 0.000 0.260 186 H C -1.591 173.909 175.328 0.287 0.000 1.232 186 H CA -1.049 55.086 56.048 0.144 0.000 0.991 186 H CB -0.407 29.410 29.762 0.092 0.000 1.729 186 H HN 0.190 7.522 8.280 -1.579 0.000 0.561 187 W N 1.432 122.794 121.300 0.104 0.000 2.756 187 W HA 0.253 5.024 4.660 0.184 0.000 0.333 187 W C -2.047 174.535 176.519 0.104 0.000 1.025 187 W CA -0.877 56.549 57.345 0.134 0.000 1.246 187 W CB 1.979 31.506 29.460 0.112 0.000 1.358 187 W HN -0.243 7.987 8.180 0.266 0.109 0.444 188 V N 5.356 125.435 119.914 0.275 0.000 4.655 188 V HA -0.054 4.132 4.120 0.110 0.000 0.145 188 V C -0.682 175.513 176.094 0.169 0.000 1.292 188 V CA 0.126 62.523 62.300 0.162 0.000 1.119 188 V CB 0.972 32.877 31.823 0.137 0.000 1.286 188 V HN -0.142 8.243 8.190 0.325 0.000 0.626 189 Y N 2.918 123.270 120.300 0.086 0.000 2.589 189 Y HA -0.410 4.203 4.550 0.104 0.000 0.083 189 Y C -0.121 175.882 175.900 0.172 0.000 1.750 189 Y CA 1.460 59.616 58.100 0.092 0.000 1.352 189 Y CB -1.423 37.065 38.460 0.047 0.000 1.996 189 Y HN -0.342 8.121 8.280 0.306 0.000 0.269 190 Y N 3.524 123.697 120.300 -0.212 0.000 4.888 190 Y HA -0.375 3.992 4.550 -0.305 0.000 0.284 190 Y C -1.346 174.480 175.900 -0.124 0.000 0.824 190 Y CA 0.225 58.132 58.100 -0.320 0.000 1.672 190 Y CB -0.985 37.182 38.460 -0.487 0.000 1.061 190 Y HN 0.531 8.971 8.280 0.267 0.000 0.499 191 T N -3.635 110.903 114.554 -0.027 0.000 0.541 191 T HA -0.441 3.904 4.350 -0.009 0.000 0.774 191 T C -1.287 173.357 174.700 -0.095 0.000 0.992 191 T CA 0.793 62.850 62.100 -0.071 0.000 4.077 191 T CB -0.230 68.565 68.868 -0.122 0.000 2.303 191 T HN -0.324 7.908 8.240 0.074 0.052 0.398 192 C N 0.696 119.962 119.300 -0.056 0.000 5.972 192 C HA 0.102 4.519 4.460 -0.071 0.000 0.265 192 C C -1.207 173.762 174.990 -0.034 0.000 0.598 192 C CA -0.194 58.793 59.018 -0.051 0.000 2.364 192 C CB -0.537 27.183 27.740 -0.033 0.000 1.677 192 C HN 0.444 8.652 8.230 -0.038 0.000 0.322 193 C N 0.660 119.950 119.300 -0.017 0.000 3.174 193 C HA 0.470 4.913 4.460 -0.028 0.000 0.367 193 C C -1.867 173.120 174.990 -0.005 0.000 3.462 193 C CA -1.494 57.513 59.018 -0.017 0.000 1.281 193 C CB -1.625 26.103 27.740 -0.019 0.000 3.899 193 C HN -0.331 7.897 8.230 -0.003 0.000 0.452 194 P HA -0.057 4.359 4.420 -0.007 0.000 0.321 194 P C -1.636 175.679 177.300 0.025 0.000 1.338 194 P CA -0.198 62.898 63.100 -0.008 0.000 0.764 194 P CB 0.139 31.815 31.700 -0.040 0.000 1.641 195 D N -3.547 116.863 120.400 0.018 0.000 2.387 195 D HA 0.025 4.719 4.640 0.090 0.000 0.251 195 D C -0.039 176.327 176.300 0.110 0.000 1.141 195 D CA -0.113 53.926 54.000 0.065 0.000 0.987 195 D CB 0.677 41.511 40.800 0.056 0.000 1.116 195 D HN -0.100 8.257 8.370 -0.020 0.000 0.491 196 T N -5.393 109.259 114.554 0.162 0.000 3.296 196 T HA 0.380 4.885 4.350 0.260 0.000 0.285 196 T C -1.260 173.558 174.700 0.197 0.000 1.014 196 T CA -1.643 60.590 62.100 0.222 0.000 0.920 196 T CB -0.712 68.311 68.868 0.259 0.000 1.143 196 T HN 0.079 8.408 8.240 0.149 0.000 0.522 197 P HA 0.193 4.689 4.420 0.126 0.000 0.257 197 P C -0.627 176.831 177.300 0.264 0.000 1.241 197 P CA -0.167 63.047 63.100 0.190 0.000 0.816 197 P CB 0.289 32.099 31.700 0.183 0.000 1.150 198 Y N 0.000 120.345 120.300 0.075 0.000 0.000 198 Y HA 0.000 4.571 4.550 0.036 0.000 0.000 198 Y CA 0.000 58.133 58.100 0.055 0.000 0.000 198 Y CB 0.000 38.516 38.460 0.093 0.000 0.000 198 Y HN 0.000 8.466 8.280 0.401 0.055 0.000