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 1hr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ILAWKWAWWA WRR 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 I HA 0.000 4.216 4.170 0.077 0.000 0.288 1 I C 0.000 176.189 176.117 0.120 0.000 1.063 1 I CA 0.000 61.353 61.300 0.089 0.000 1.566 1 I CB 0.000 38.058 38.000 0.096 0.000 1.214 2 L N 4.699 125.985 121.223 0.104 0.000 2.356 2 L HA 0.249 4.677 4.340 0.145 0.000 0.282 2 L C -1.089 175.877 176.870 0.160 0.000 1.132 2 L CA -0.031 54.887 54.840 0.130 0.000 0.923 2 L CB -0.620 41.501 42.059 0.102 0.000 1.278 2 L HN -0.167 8.111 8.230 0.080 0.000 0.436 3 A N 3.847 126.799 122.820 0.221 0.000 2.606 3 A HA 0.029 4.537 4.320 0.314 0.000 0.303 3 A C -2.457 175.325 177.584 0.329 0.000 0.981 3 A CA -0.135 52.051 52.037 0.248 0.000 0.742 3 A CB 0.922 19.995 19.000 0.123 0.000 1.229 3 A HN 0.271 8.577 8.150 0.260 0.000 0.401 4 W N 1.205 122.629 121.300 0.207 0.000 4.500 4 W HA -0.033 4.729 4.660 0.171 0.000 0.150 4 W C 0.270 176.921 176.519 0.221 0.000 2.119 4 W CA 0.703 58.154 57.345 0.177 0.000 1.570 4 W CB 0.100 29.627 29.460 0.111 0.000 0.800 4 W HN -0.015 8.434 8.180 0.449 0.000 0.990 5 K N 0.096 120.820 120.400 0.541 0.000 2.574 5 K HA -0.210 4.349 4.320 0.398 0.000 0.193 5 K C 0.749 177.586 176.600 0.394 0.000 1.035 5 K CA 1.527 58.035 56.287 0.369 0.000 0.982 5 K CB -0.539 32.053 32.500 0.154 0.000 0.795 5 K HN -0.103 8.433 8.250 0.478 0.000 0.491 6 W N -1.572 119.917 121.300 0.314 0.000 2.480 6 W HA -0.181 4.642 4.660 0.273 0.000 0.299 6 W C 1.146 177.851 176.519 0.309 0.000 1.187 6 W CA 1.875 59.381 57.345 0.268 0.000 1.347 6 W CB 0.108 29.667 29.460 0.164 0.000 1.121 6 W HN -0.367 8.147 8.180 0.566 0.005 0.533 7 A N -0.986 122.183 122.820 0.581 0.000 2.032 7 A HA -0.416 4.108 4.320 0.339 0.000 0.221 7 A C 1.118 179.011 177.584 0.514 0.000 1.165 7 A CA 2.483 54.761 52.037 0.403 0.000 0.645 7 A CB -1.146 17.963 19.000 0.181 0.000 0.807 7 A HN -0.233 8.214 8.150 0.495 0.000 0.453 8 W N -1.147 120.408 121.300 0.426 0.000 2.207 8 W HA -0.446 4.497 4.660 0.471 0.000 0.321 8 W C 1.032 177.891 176.519 0.567 0.000 1.202 8 W CA 2.217 59.852 57.345 0.483 0.000 1.151 8 W CB -0.499 29.195 29.460 0.389 0.000 1.175 8 W HN -0.814 7.772 8.180 0.742 0.039 0.461 9 W N 0.552 121.692 121.300 -0.266 0.000 2.303 9 W HA -0.633 3.442 4.660 -0.975 0.000 0.287 9 W C 1.189 177.565 176.519 -0.239 0.000 1.213 9 W CA 3.479 60.547 57.345 -0.461 0.000 1.203 9 W CB -0.148 29.288 29.460 -0.041 0.000 1.136 9 W HN 0.102 8.676 8.180 0.657 0.000 0.547 10 A N -2.251 120.744 122.820 0.292 0.000 1.969 10 A HA -0.296 4.155 4.320 0.219 0.000 0.218 10 A C 1.284 178.800 177.584 -0.113 0.000 1.169 10 A CA 2.276 54.410 52.037 0.162 0.000 0.635 10 A CB -0.913 18.253 19.000 0.277 0.000 0.810 10 A HN -0.605 7.691 8.150 0.487 0.146 0.445 11 W N -0.972 120.193 121.300 -0.226 0.000 2.407 11 W HA -0.263 4.298 4.660 -0.164 0.000 0.305 11 W C 1.092 177.369 176.519 -0.403 0.000 1.196 11 W CA 1.450 58.642 57.345 -0.255 0.000 1.311 11 W CB -0.005 29.337 29.460 -0.197 0.000 1.135 11 W HN 0.411 8.524 8.180 0.132 0.146 0.514 12 R N -1.000 118.105 120.500 -2.324 0.000 2.133 12 R HA -0.353 2.042 4.340 -3.242 0.000 0.247 12 R C 1.201 176.702 176.300 -1.333 0.000 1.151 12 R CA 2.114 56.810 56.100 -2.339 0.000 0.971 12 R CB -0.263 28.923 30.300 -1.856 0.000 0.866 12 R HN -0.820 6.167 8.270 -2.139 0.000 0.447 13 R N 0.000 119.860 120.500 -1.067 0.000 0.000 13 R HA 0.000 3.940 4.340 -0.666 0.000 0.000 13 R CA 0.000 55.691 56.100 -0.682 0.000 0.000 13 R CB 0.000 29.974 30.300 -0.543 0.000 0.000 13 R HN 0.000 7.576 8.270 -1.135 0.013 0.000