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 2o8m_1_C DATA FIRST_RESID 219 DATA SEQUENCE KKGCVVIVGR IVLSGKPAII PKK 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 219 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 219 K C 0.000 176.600 176.600 -0.000 0.000 0.988 219 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 219 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 220 K N -0.079 120.321 120.400 -0.000 0.000 2.234 220 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 220 K C 0.921 177.521 176.600 -0.000 0.000 1.011 220 K CA 0.850 57.137 56.287 -0.000 0.000 0.889 220 K CB 0.463 32.963 32.500 -0.000 0.000 1.011 220 K HN 0.884 9.134 8.250 -0.000 0.000 0.505 221 G N 0.427 109.227 108.800 -0.000 0.000 2.572 221 G HA2 0.150 4.110 3.960 -0.000 0.000 0.261 221 G HA3 0.150 4.110 3.960 -0.000 0.000 0.261 221 G C -0.485 174.415 174.900 -0.000 0.000 1.197 221 G CA -0.790 44.310 45.100 -0.000 0.000 0.870 221 G HN 0.644 8.934 8.290 -0.000 0.000 0.548 222 C N -0.622 118.678 119.300 -0.000 0.000 2.520 222 C HA 0.407 4.867 4.460 -0.000 0.000 0.376 222 C C 0.916 175.906 174.990 -0.000 0.000 1.268 222 C CA -0.564 58.454 59.018 -0.000 0.000 2.414 222 C CB 0.881 28.622 27.740 -0.000 0.000 2.521 222 C HN 0.458 8.688 8.230 -0.000 0.000 0.618 223 V N 3.108 123.022 119.914 -0.000 0.000 2.686 223 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 223 V C 0.107 176.201 176.094 -0.000 0.000 1.055 223 V CA 0.166 62.466 62.300 -0.000 0.000 1.050 223 V CB 1.325 33.148 31.823 -0.000 0.000 0.984 223 V HN 0.667 8.857 8.190 -0.000 0.000 0.482 224 V N 5.922 125.836 119.914 -0.000 0.000 2.604 224 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 224 V C -0.066 176.028 176.094 -0.000 0.000 1.043 224 V CA -0.665 61.635 62.300 -0.000 0.000 0.888 224 V CB 2.040 33.863 31.823 -0.000 0.000 0.995 224 V HN 0.641 8.831 8.190 -0.000 0.000 0.429 225 I N 4.709 125.279 120.570 -0.000 0.000 2.436 225 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 225 I C 1.000 177.117 176.117 -0.000 0.000 1.083 225 I CA 0.205 61.505 61.300 -0.000 0.000 1.372 225 I CB 1.245 39.245 38.000 -0.000 0.000 1.408 225 I HN 0.643 8.853 8.210 -0.000 0.000 0.516 226 V N 2.784 122.698 119.914 -0.000 0.000 3.528 226 V HA 0.640 4.760 4.120 -0.000 0.000 0.294 226 V C 0.588 176.682 176.094 -0.000 0.000 1.404 226 V CA 0.400 62.700 62.300 -0.000 0.000 1.065 226 V CB -0.129 31.694 31.823 -0.000 0.000 0.904 226 V HN 0.844 9.034 8.190 -0.000 0.000 0.435 227 G N 0.605 109.405 108.800 -0.000 0.000 2.430 227 G HA2 0.631 4.591 3.960 -0.000 0.000 0.300 227 G HA3 0.631 4.591 3.960 -0.000 0.000 0.300 227 G C -1.546 173.354 174.900 -0.000 0.000 1.330 227 G CA -0.507 44.593 45.100 -0.000 0.000 0.813 227 G HN 0.609 8.899 8.290 -0.000 0.000 0.487 228 R N -0.868 119.632 120.500 -0.000 0.000 2.710 228 R HA 0.676 5.016 4.340 -0.000 0.000 0.270 228 R C -2.043 174.257 176.300 -0.000 0.000 1.021 228 R CA -0.862 55.238 56.100 -0.000 0.000 0.889 228 R CB 1.105 31.405 30.300 -0.000 0.000 1.243 228 R HN 0.555 8.825 8.270 -0.000 0.000 0.464 229 I N 1.597 122.167 120.570 -0.000 0.000 2.436 229 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 229 I C -0.541 175.576 176.117 -0.000 0.000 1.010 229 I CA -1.202 60.098 61.300 -0.000 0.000 1.098 229 I CB 2.351 40.351 38.000 -0.000 0.000 1.266 229 I HN 0.269 8.479 8.210 -0.000 0.000 0.434 230 V N 7.394 127.308 119.914 -0.000 0.000 2.370 230 V HA 0.291 4.411 4.120 -0.000 0.000 0.283 230 V C 0.629 176.723 176.094 -0.000 0.000 1.023 230 V CA -0.286 62.014 62.300 -0.000 0.000 0.857 230 V CB 1.631 33.454 31.823 -0.000 0.000 0.985 230 V HN 0.675 8.865 8.190 -0.000 0.000 0.443 231 L N 3.041 124.264 121.223 -0.000 0.000 2.556 231 L HA 0.047 4.387 4.340 -0.000 0.000 0.226 231 L C 2.199 179.069 176.870 -0.000 0.000 1.089 231 L CA 0.637 55.477 54.840 -0.000 0.000 0.864 231 L CB 0.333 42.392 42.059 -0.000 0.000 1.067 231 L HN 0.813 9.043 8.230 -0.000 0.000 0.477 232 S N -0.551 115.149 115.700 -0.000 0.000 2.562 232 S HA 0.088 4.558 4.470 -0.000 0.000 0.221 232 S C 1.183 175.783 174.600 -0.000 0.000 0.975 232 S CA 0.043 58.243 58.200 -0.000 0.000 0.918 232 S CB -0.572 62.628 63.200 -0.000 0.000 0.772 232 S HN 0.238 8.548 8.310 -0.000 0.000 0.531 233 G N 1.385 110.185 108.800 -0.000 0.000 2.483 233 G HA2 0.475 4.435 3.960 -0.000 0.000 0.248 233 G HA3 0.475 4.435 3.960 -0.000 0.000 0.248 233 G C -0.365 174.535 174.900 -0.000 0.000 1.248 233 G CA -0.383 44.718 45.100 -0.000 0.000 0.838 233 G HN 0.110 8.400 8.290 -0.000 0.000 0.566 234 K N 0.656 121.056 120.400 -0.000 0.000 2.350 234 K HA 0.494 4.814 4.320 -0.000 0.000 0.241 234 K C -2.242 174.358 176.600 -0.000 0.000 0.994 234 K CA -2.022 54.264 56.287 -0.000 0.000 0.839 234 K CB 1.002 33.502 32.500 -0.000 0.000 1.244 234 K HN 0.248 8.498 8.250 -0.000 0.000 0.443 235 P HA 0.204 4.624 4.420 -0.000 0.000 0.264 235 P C -1.326 175.974 177.300 -0.000 0.000 1.183 235 P CA 0.063 63.163 63.100 -0.000 0.000 0.763 235 P CB 0.455 32.155 31.700 -0.000 0.000 0.807 236 A N 2.858 125.678 122.820 -0.000 0.000 2.515 236 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 236 A C -0.653 176.931 177.584 -0.000 0.000 1.059 236 A CA -0.765 51.272 52.037 -0.000 0.000 0.698 236 A CB 1.012 20.012 19.000 -0.000 0.000 1.289 236 A HN 0.483 8.633 8.150 -0.000 0.000 0.404 237 I N 2.241 122.811 120.570 -0.000 0.000 2.471 237 I HA 0.132 4.302 4.170 -0.000 0.000 0.286 237 I C -0.125 175.992 176.117 -0.000 0.000 1.079 237 I CA 0.028 61.328 61.300 -0.000 0.000 1.398 237 I CB 0.755 38.755 38.000 -0.000 0.000 1.403 237 I HN 0.456 8.666 8.210 -0.000 0.000 0.530 238 I N 8.791 129.361 120.570 -0.000 0.000 2.581 238 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 238 I C -1.765 174.352 176.117 -0.000 0.000 1.129 238 I CA -1.460 59.840 61.300 -0.000 0.000 1.397 238 I CB -0.266 37.734 38.000 -0.000 0.000 1.399 238 I HN 0.329 8.539 8.210 -0.000 0.000 0.537 239 P HA 0.058 4.478 4.420 -0.000 0.000 0.265 239 P C -0.605 176.695 177.300 -0.000 0.000 1.193 239 P CA -0.257 62.843 63.100 -0.000 0.000 0.765 239 P CB 0.449 32.149 31.700 -0.000 0.000 0.823 240 K N 3.429 123.829 120.400 -0.000 0.000 2.284 240 K HA 0.138 4.458 4.320 -0.000 0.000 0.287 240 K C 0.363 176.963 176.600 -0.000 0.000 1.081 240 K CA -0.407 55.880 56.287 -0.000 0.000 0.910 240 K CB 0.367 32.867 32.500 -0.000 0.000 1.088 240 K HN 0.334 8.584 8.250 -0.000 0.000 0.478 241 K N 0.000 120.400 120.400 -0.000 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 241 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 241 K HN 0.000 8.250 8.250 -0.000 0.000 0.543