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 1fge_1_A DATA FIRST_RESID 407 DATA SEQUENCE cEAPEGYILD DGFIcTDIDE 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 407 c HA 0.000 4.618 4.570 0.080 0.000 0.325 407 c C 0.000 174.263 174.090 0.288 0.000 1.270 407 c CA 0.000 56.404 56.329 0.125 0.000 1.963 407 c CB 0.000 42.560 42.510 0.084 0.000 2.134 408 E N 1.585 121.920 120.200 0.225 0.000 2.320 408 E HA 0.206 4.603 4.350 0.079 0.000 0.264 408 E C -1.496 174.929 176.600 -0.292 0.000 0.923 408 E CA -0.705 55.719 56.400 0.041 0.000 0.796 408 E CB 2.507 32.178 29.700 -0.048 0.000 1.262 408 E HN 0.137 8.575 8.360 0.130 0.000 0.428 409 A N 2.057 124.406 122.820 -0.785 0.000 2.258 409 A HA 0.370 4.108 4.320 -0.970 0.000 0.316 409 A C -2.027 175.337 177.584 -0.367 0.000 1.279 409 A CA -2.389 49.110 52.037 -0.896 0.000 0.876 409 A CB -0.032 18.229 19.000 -1.231 0.000 1.170 409 A HN 0.203 7.972 8.150 -0.634 0.000 0.520 410 P HA 0.092 4.447 4.420 -0.109 0.000 0.293 410 P C -0.960 176.335 177.300 -0.008 0.000 1.298 410 P CA -1.442 61.593 63.100 -0.108 0.000 0.757 410 P CB 0.698 32.340 31.700 -0.098 0.000 1.262 411 E N -0.446 119.756 120.200 0.003 0.000 2.480 411 E HA -0.230 4.123 4.350 0.005 0.000 0.258 411 E C 0.866 177.500 176.600 0.056 0.000 0.984 411 E CA 2.187 58.599 56.400 0.019 0.000 0.930 411 E CB -0.512 29.193 29.700 0.009 0.000 0.936 411 E HN 0.281 8.634 8.360 -0.012 0.000 0.466 412 G N 2.603 111.428 108.800 0.041 0.000 2.317 412 G HA2 -0.440 3.525 3.960 0.007 0.000 0.227 412 G HA3 -0.440 3.546 3.960 0.043 0.000 0.227 412 G C -0.608 174.309 174.900 0.028 0.000 1.042 412 G CA -0.368 44.752 45.100 0.033 0.000 0.623 412 G HN 0.351 8.654 8.290 0.022 0.000 0.509 413 Y N 2.062 122.330 120.300 -0.054 0.000 2.377 413 Y HA -0.145 4.398 4.550 -0.012 0.000 0.330 413 Y C -1.258 174.577 175.900 -0.108 0.000 1.108 413 Y CA 1.658 59.718 58.100 -0.068 0.000 1.308 413 Y CB 0.906 39.290 38.460 -0.127 0.000 1.216 413 Y HN -0.481 7.824 8.280 0.216 0.104 0.518 414 I N 5.282 125.847 120.570 -0.009 0.000 2.740 414 I HA 0.083 4.250 4.170 -0.006 0.000 0.281 414 I C -2.491 173.667 176.117 0.069 0.000 1.427 414 I CA -0.083 61.225 61.300 0.013 0.000 1.110 414 I CB 2.404 40.399 38.000 -0.009 0.000 1.416 414 I HN -0.092 8.037 8.210 -0.134 0.000 0.429 415 L N 8.983 130.317 121.223 0.185 0.000 2.305 415 L HA 0.341 4.749 4.340 0.113 0.000 0.284 415 L C 0.659 177.611 176.870 0.137 0.000 1.013 415 L CA -0.787 54.169 54.840 0.194 0.000 0.819 415 L CB 1.466 43.723 42.059 0.330 0.000 1.227 415 L HN 0.023 8.381 8.230 0.214 0.000 0.417 416 D N 4.800 125.247 120.400 0.079 0.000 2.263 416 D HA -0.270 4.401 4.640 0.053 0.000 0.208 416 D C 0.106 176.442 176.300 0.059 0.000 0.971 416 D CA 2.392 56.426 54.000 0.056 0.000 0.867 416 D CB -0.009 40.811 40.800 0.033 0.000 0.929 416 D HN 0.616 9.023 8.370 0.062 0.000 0.492 417 D N -2.254 118.185 120.400 0.065 0.000 2.310 417 D HA -0.202 4.460 4.640 0.037 0.000 0.212 417 D C 0.587 176.925 176.300 0.064 0.000 0.965 417 D CA 0.068 54.098 54.000 0.050 0.000 0.879 417 D CB 0.052 40.873 40.800 0.035 0.000 0.921 417 D HN -0.176 8.201 8.370 0.073 0.037 0.510 418 G N -0.659 108.204 108.800 0.106 0.000 2.296 418 G HA2 -0.292 3.735 3.960 0.112 0.000 0.188 418 G HA3 -0.292 3.721 3.960 0.089 0.000 0.188 418 G C -1.120 173.919 174.900 0.231 0.000 1.000 418 G CA -0.634 44.540 45.100 0.124 0.000 0.672 418 G HN -0.536 7.789 8.290 0.130 0.043 0.483 419 F N -2.379 117.593 119.950 0.038 0.000 2.181 419 F HA -0.504 4.065 4.527 0.070 0.000 0.331 419 F C -1.816 174.006 175.800 0.038 0.000 1.285 419 F CA 1.049 59.081 58.000 0.053 0.000 0.963 419 F CB 0.046 39.082 39.000 0.061 0.000 4.074 419 F HN -0.539 8.227 8.300 0.195 -0.349 0.210 420 I N 1.284 121.346 120.570 -0.847 0.000 3.680 420 I HA 0.103 4.144 4.170 -0.215 0.000 0.261 420 I C -1.292 174.489 176.117 -0.561 0.000 1.121 420 I CA 0.256 61.278 61.300 -0.464 0.000 1.429 420 I CB 1.894 39.719 38.000 -0.291 0.000 1.719 420 I HN 0.286 7.421 8.210 -1.792 0.000 0.413 421 c N 1.894 120.043 118.600 -0.752 0.000 3.038 421 c HA 0.133 4.540 4.570 -0.271 0.000 0.379 421 c C -2.107 171.844 174.090 -0.233 0.000 1.061 421 c CA 0.672 56.777 56.329 -0.373 0.000 1.314 421 c CB -0.313 42.104 42.510 -0.156 0.000 1.655 421 c HN 0.214 7.938 8.230 -0.843 0.000 0.489 422 T N 7.479 121.992 114.554 -0.068 0.000 0.561 422 T HA -0.337 4.255 4.350 0.402 0.000 0.771 422 T C -1.600 173.208 174.700 0.180 0.000 0.992 422 T CA 1.200 63.413 62.100 0.188 0.000 4.065 422 T CB -0.562 68.365 68.868 0.098 0.000 2.296 422 T HN 0.074 8.332 8.240 0.031 0.000 0.396 423 D N 3.401 124.034 120.400 0.388 0.000 2.315 423 D HA 0.114 4.932 4.640 0.068 -0.137 0.272 423 D C 1.134 177.451 176.300 0.029 0.000 1.238 423 D CA 1.064 55.152 54.000 0.147 0.000 1.160 423 D CB 2.182 43.080 40.800 0.164 0.000 1.780 423 D HN 0.365 9.184 8.370 0.749 0.000 0.484 424 I N -6.974 113.492 120.570 -0.173 0.000 2.703 424 I HA 0.067 4.154 4.170 -0.138 0.000 0.259 424 I C -0.253 175.789 176.117 -0.125 0.000 1.151 424 I CA 1.191 62.336 61.300 -0.259 0.000 1.470 424 I CB 0.620 38.329 38.000 -0.486 0.000 1.112 424 I HN -0.454 7.533 8.210 -0.371 0.000 0.437 425 D N 1.531 121.938 120.400 0.013 0.000 2.590 425 D HA 0.190 4.872 4.640 0.070 0.000 0.280 425 D C -0.912 175.496 176.300 0.180 0.000 1.197 425 D CA -0.150 53.942 54.000 0.152 0.000 0.967 425 D CB -0.399 40.575 40.800 0.291 0.000 0.987 425 D HN -0.357 8.063 8.370 0.083 0.000 0.508 426 E N 0.000 120.263 120.200 0.105 0.000 0.000 426 E HA 0.000 4.411 4.350 0.102 0.000 0.000 426 E CA 0.000 56.450 56.400 0.083 0.000 0.000 426 E CB 0.000 29.734 29.700 0.057 0.000 0.000 426 E HN 0.000 8.400 8.360 0.067 0.000 0.000