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 1hp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHAcYRNcWR EGNDEETcKE Rc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.052 3.960 0.154 0.000 0.244 1 G C 0.000 174.965 174.900 0.108 0.000 0.946 1 G CA 0.000 45.149 45.100 0.082 0.000 0.502 2 H N -1.694 117.386 119.070 0.018 0.000 3.398 2 H HA -0.254 4.316 4.556 0.023 0.000 0.352 2 H C -1.166 174.192 175.328 0.050 0.000 1.083 2 H CA 0.390 56.458 56.048 0.034 0.000 1.109 2 H CB -0.190 29.600 29.762 0.047 0.000 1.546 2 H HN 0.110 8.247 8.280 -0.239 0.000 0.385 3 A N 0.518 123.401 122.820 0.104 0.000 2.498 3 A HA 0.092 4.527 4.320 0.192 0.000 0.238 3 A C -0.481 177.214 177.584 0.185 0.000 1.225 3 A CA 0.217 52.339 52.037 0.141 0.000 0.978 3 A CB 1.400 20.431 19.000 0.051 0.000 1.142 3 A HN 0.157 8.274 8.150 -0.056 0.000 0.552 4 c N -2.455 116.236 118.600 0.151 0.000 2.430 4 c HA -0.178 4.467 4.570 0.126 0.000 0.288 4 c C -0.137 174.197 174.090 0.406 0.000 1.448 4 c CA 1.023 57.450 56.329 0.162 0.000 1.784 4 c CB -2.289 40.218 42.510 -0.005 0.000 1.776 4 c HN 0.386 8.622 8.230 0.010 0.000 0.547 5 Y N -2.630 117.867 120.300 0.328 0.000 2.527 5 Y HA 0.215 4.975 4.550 0.350 0.000 0.247 5 Y C 0.113 176.256 175.900 0.404 0.000 1.138 5 Y CA -1.835 56.457 58.100 0.320 0.000 1.228 5 Y CB 0.132 38.709 38.460 0.196 0.000 1.252 5 Y HN -0.137 8.502 8.280 0.650 0.031 0.531 6 R N 0.405 121.146 120.500 0.401 0.000 1.852 6 R HA 0.097 4.605 4.340 0.280 0.000 0.161 6 R C 1.215 177.401 176.300 -0.190 0.000 1.756 6 R CA 0.767 56.972 56.100 0.175 0.000 1.480 6 R CB 0.572 30.938 30.300 0.110 0.000 0.995 6 R HN -0.387 7.957 8.270 0.372 0.149 0.490 7 N N -0.087 118.503 118.700 -0.185 0.000 2.521 7 N HA -0.026 4.299 4.740 -0.692 0.000 0.188 7 N C 1.525 176.885 175.510 -0.249 0.000 1.146 7 N CA 1.378 54.210 53.050 -0.363 0.000 0.893 7 N CB -0.710 37.642 38.487 -0.225 0.000 0.975 7 N HN -0.126 8.219 8.380 -0.059 0.000 0.451 8 c N 0.669 119.256 118.600 -0.021 0.000 2.375 8 c HA -0.343 4.261 4.570 0.057 0.000 0.274 8 c C 1.237 175.399 174.090 0.120 0.000 1.190 8 c CA 3.848 60.240 56.329 0.105 0.000 1.775 8 c CB -1.527 41.138 42.510 0.258 0.000 2.067 8 c HN -0.342 7.849 8.230 0.068 0.080 0.463 9 W N -1.929 119.405 121.300 0.056 0.000 2.494 9 W HA -0.109 4.604 4.660 0.037 -0.031 0.286 9 W C 1.646 178.177 176.519 0.021 0.000 1.218 9 W CA 1.734 59.099 57.345 0.034 0.000 1.313 9 W CB -0.824 28.648 29.460 0.019 0.000 1.105 9 W HN -0.863 7.504 8.180 0.306 -0.004 0.561 10 R N -0.175 119.757 120.500 -0.945 0.000 2.200 10 R HA -0.358 3.611 4.340 -0.618 0.000 0.234 10 R C 1.633 177.771 176.300 -0.271 0.000 1.127 10 R CA 3.018 58.699 56.100 -0.699 0.000 0.989 10 R CB -0.335 29.489 30.300 -0.793 0.000 0.869 10 R HN -0.472 6.933 8.270 -1.334 0.065 0.459 11 E N -2.009 118.080 120.200 -0.185 0.000 2.004 11 E HA -0.135 4.159 4.350 -0.093 0.000 0.192 11 E C 0.808 177.388 176.600 -0.033 0.000 0.987 11 E CA 1.928 58.276 56.400 -0.087 0.000 0.822 11 E CB 0.884 30.549 29.700 -0.058 0.000 0.779 11 E HN -0.221 7.970 8.360 -0.207 0.045 0.458 12 G N -4.466 104.338 108.800 0.006 0.000 5.528 12 G HA2 0.124 4.104 3.960 0.033 0.000 0.194 12 G HA3 0.124 4.098 3.960 0.023 0.000 0.194 12 G C -1.668 173.272 174.900 0.066 0.000 0.679 12 G CA 0.338 45.457 45.100 0.033 0.000 0.640 12 G HN -0.240 8.058 8.290 0.014 0.000 0.397 13 N N 0.628 119.396 118.700 0.113 0.000 2.774 13 N HA 0.222 5.028 4.740 0.109 0.000 0.264 13 N C -2.613 173.036 175.510 0.232 0.000 1.415 13 N CA -0.887 52.252 53.050 0.148 0.000 0.815 13 N CB 3.615 42.194 38.487 0.153 0.000 1.514 13 N HN -0.046 8.318 8.380 0.126 0.092 0.523 14 D N -0.109 120.396 120.400 0.175 0.000 2.437 14 D HA 0.310 5.050 4.640 0.167 0.000 0.259 14 D C -0.024 176.309 176.300 0.055 0.000 1.118 14 D CA -1.024 53.047 54.000 0.119 0.000 1.017 14 D CB 2.623 43.447 40.800 0.039 0.000 1.120 14 D HN 0.199 8.647 8.370 0.131 0.000 0.541 15 E N -1.412 118.658 120.200 -0.218 0.000 2.418 15 E HA -0.239 3.811 4.350 -0.499 0.000 0.197 15 E C 0.592 177.065 176.600 -0.211 0.000 1.026 15 E CA 2.471 58.598 56.400 -0.455 0.000 0.862 15 E CB 0.069 29.327 29.700 -0.738 0.000 0.799 15 E HN 0.402 8.636 8.360 -0.210 0.000 0.518 16 E N -4.486 115.662 120.200 -0.087 0.000 2.307 16 E HA -0.047 4.291 4.350 -0.021 0.000 0.195 16 E C 1.094 177.729 176.600 0.058 0.000 0.975 16 E CA 1.825 58.215 56.400 -0.017 0.000 0.878 16 E CB -0.332 29.352 29.700 -0.027 0.000 0.845 16 E HN -0.149 8.103 8.360 -0.069 0.067 0.488 17 T N 3.148 117.746 114.554 0.073 0.000 2.652 17 T HA -0.341 4.052 4.350 0.072 0.000 0.267 17 T C 1.975 176.754 174.700 0.132 0.000 1.039 17 T CA 4.069 66.227 62.100 0.096 0.000 1.153 17 T CB -0.378 68.556 68.868 0.110 0.000 0.863 17 T HN -0.100 8.057 8.240 0.059 0.118 0.428 18 c N -0.523 118.199 118.600 0.203 0.000 2.419 18 c HA -0.237 4.441 4.570 0.181 0.000 0.281 18 c C 1.972 176.215 174.090 0.256 0.000 1.336 18 c CA 2.574 59.057 56.329 0.257 0.000 1.770 18 c CB -1.915 40.852 42.510 0.428 0.000 1.929 18 c HN -0.425 7.934 8.230 0.215 0.000 0.509 19 K N 0.801 121.386 120.400 0.309 0.000 2.044 19 K HA -0.345 4.217 4.320 0.402 0.000 0.210 19 K C 1.720 178.388 176.600 0.112 0.000 1.049 19 K CA 2.899 59.348 56.287 0.270 0.000 0.927 19 K CB -0.211 32.405 32.500 0.194 0.000 0.713 19 K HN -0.517 7.738 8.250 0.257 0.150 0.443 20 E N -3.792 116.460 120.200 0.086 0.000 2.268 20 E HA -0.183 4.191 4.350 0.040 0.000 0.195 20 E C 1.300 177.919 176.600 0.031 0.000 0.995 20 E CA 1.987 58.416 56.400 0.048 0.000 0.836 20 E CB 0.101 29.826 29.700 0.042 0.000 0.763 20 E HN -0.487 7.931 8.360 0.097 0.000 0.491 21 R N -1.408 119.115 120.500 0.038 0.000 2.005 21 R HA 0.007 4.353 4.340 0.010 0.000 0.213 21 R C 0.684 176.971 176.300 -0.022 0.000 1.308 21 R CA 0.589 56.698 56.100 0.015 0.000 1.022 21 R CB 0.585 30.905 30.300 0.033 0.000 0.883 21 R HN -0.827 7.312 8.270 0.068 0.171 0.470 22 c N 0.000 118.571 118.600 -0.049 0.000 2.653 22 c HA 0.000 4.514 4.570 -0.094 0.000 0.325 22 c CA 0.000 56.257 56.329 -0.121 0.000 1.963 22 c CB 0.000 42.390 42.510 -0.201 0.000 2.134 22 c HN 0.000 8.223 8.230 -0.013 0.000 0.568