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 1e8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIYVCTVCG YEYDPAKGDP DSGIKPGTKF EDLPDDWACP VCGASKDAFE DATA SEQUENCE KQ 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 M HA 0.000 4.460 4.480 -0.034 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 D N -1.696 118.666 120.400 -0.064 0.000 4.610 2 D HA 0.082 4.674 4.640 -0.081 0.000 0.202 2 D C -2.147 174.149 176.300 -0.007 0.000 1.379 2 D CA 0.532 54.525 54.000 -0.012 0.000 0.941 2 D CB 1.186 42.051 40.800 0.108 0.000 1.336 2 D HN -0.183 8.135 8.370 -0.087 0.000 0.931 3 I N -0.180 120.264 120.570 -0.211 0.000 2.498 3 I HA 0.129 4.333 4.170 0.056 0.000 0.301 3 I C -1.813 174.051 176.117 -0.421 0.000 0.984 3 I CA -0.517 60.701 61.300 -0.137 0.000 1.204 3 I CB 1.887 39.825 38.000 -0.104 0.000 1.362 3 I HN -0.535 7.513 8.210 -0.270 0.000 0.471 4 Y N 2.518 122.764 120.300 -0.090 0.000 2.386 4 Y HA 0.110 4.606 4.550 -0.090 0.000 0.334 4 Y C -2.102 173.947 175.900 0.249 0.000 1.002 4 Y CA -1.124 56.919 58.100 -0.095 0.000 1.068 4 Y CB 2.678 40.715 38.460 -0.705 0.000 1.203 4 Y HN 0.157 8.576 8.280 0.231 0.000 0.443 5 V N 1.412 121.561 119.914 0.391 0.000 2.769 5 V HA 0.371 4.904 4.120 0.444 -0.147 0.312 5 V C -1.585 174.533 176.094 0.041 0.000 1.061 5 V CA -2.675 59.809 62.300 0.305 0.000 0.931 5 V CB 4.178 36.059 31.823 0.097 0.000 1.010 5 V HN 0.052 8.383 8.190 0.235 0.000 0.433 6 C N 6.195 125.288 119.300 -0.344 0.000 2.593 6 C HA 0.063 3.749 4.460 -1.290 0.000 0.409 6 C C 0.666 175.489 174.990 -0.278 0.000 1.304 6 C CA 0.324 58.866 59.018 -0.794 0.000 2.007 6 C CB 0.803 28.073 27.740 -0.782 0.000 2.614 6 C HN 0.459 8.663 8.230 -0.045 0.000 0.585 7 T N 8.042 122.458 114.554 -0.229 0.000 3.107 7 T HA 0.118 4.423 4.350 -0.075 0.000 0.249 7 T C 0.077 174.728 174.700 -0.082 0.000 1.096 7 T CA 1.566 63.605 62.100 -0.102 0.000 1.012 7 T CB -0.690 68.142 68.868 -0.060 0.000 0.977 7 T HN 0.435 8.507 8.240 -0.280 0.000 0.527 8 V N 1.949 121.795 119.914 -0.113 0.000 2.426 8 V HA -0.124 3.965 4.120 -0.052 0.000 0.242 8 V C 0.840 176.904 176.094 -0.050 0.000 1.036 8 V CA 2.136 64.392 62.300 -0.073 0.000 1.044 8 V CB 0.071 31.846 31.823 -0.079 0.000 0.688 8 V HN -0.225 7.801 8.190 -0.184 0.054 0.462 9 C N -3.413 115.856 119.300 -0.051 0.000 2.503 9 C HA 0.393 4.848 4.460 -0.008 0.000 0.344 9 C C 0.483 175.480 174.990 0.013 0.000 1.610 9 C CA -1.332 57.681 59.018 -0.009 0.000 2.351 9 C CB 1.607 29.352 27.740 0.009 0.000 2.044 9 C HN -0.167 8.012 8.230 -0.085 0.000 0.680 10 G N 2.974 111.793 108.800 0.032 0.000 2.743 10 G HA2 -0.185 3.800 3.960 0.041 0.000 0.192 10 G HA3 -0.185 3.995 3.960 0.018 -0.209 0.192 10 G C -1.708 173.284 174.900 0.153 0.000 1.077 10 G CA -0.493 44.640 45.100 0.055 0.000 0.956 10 G HN 0.020 8.326 8.290 0.026 0.000 0.556 11 Y N 0.540 120.886 120.300 0.076 0.000 2.575 11 Y HA 0.115 4.746 4.550 0.134 0.000 0.326 11 Y C -1.181 174.903 175.900 0.306 0.000 0.979 11 Y CA -2.455 55.749 58.100 0.175 0.000 1.286 11 Y CB 0.983 39.563 38.460 0.202 0.000 1.093 11 Y HN -0.185 8.236 8.280 0.235 0.000 0.501 12 E N 7.899 127.995 120.200 -0.174 0.000 2.498 12 E HA -0.324 4.219 4.350 0.089 -0.140 0.252 12 E C -1.104 175.275 176.600 -0.368 0.000 1.025 12 E CA 0.316 56.638 56.400 -0.129 0.000 0.938 12 E CB -1.092 28.552 29.700 -0.094 0.000 0.947 12 E HN 0.287 8.592 8.360 -0.092 0.000 0.478 13 Y N 7.470 127.703 120.300 -0.112 0.000 2.128 13 Y HA -0.401 4.102 4.550 -0.077 0.000 0.284 13 Y C -0.565 175.287 175.900 -0.080 0.000 1.154 13 Y CA 2.974 61.043 58.100 -0.051 0.000 1.149 13 Y CB 0.659 39.165 38.460 0.076 0.000 0.976 13 Y HN 0.945 9.341 8.280 0.399 0.123 0.505 14 D N -3.881 116.383 120.400 -0.226 0.000 4.288 14 D HA -0.157 4.393 4.640 -0.150 0.000 0.234 14 D C -1.598 174.358 176.300 -0.575 0.000 1.054 14 D CA 0.872 54.697 54.000 -0.292 0.000 1.227 14 D CB -0.711 39.954 40.800 -0.224 0.000 0.788 14 D HN -0.264 8.110 8.370 0.008 0.000 0.393 15 P HA -0.213 3.838 4.420 -0.615 0.000 0.217 15 P C 0.506 177.640 177.300 -0.278 0.000 1.148 15 P CA 2.670 65.548 63.100 -0.370 0.000 0.828 15 P CB 0.320 31.986 31.700 -0.056 0.000 0.783 16 A N -6.140 116.562 122.820 -0.197 0.000 2.067 16 A HA -0.043 4.216 4.320 -0.101 0.000 0.217 16 A C 1.630 179.132 177.584 -0.137 0.000 1.156 16 A CA 2.069 54.029 52.037 -0.128 0.000 0.683 16 A CB -0.669 18.280 19.000 -0.085 0.000 0.808 16 A HN 0.066 8.093 8.150 -0.178 0.016 0.455 17 K N -2.795 117.482 120.400 -0.205 0.000 2.211 17 K HA -0.066 4.209 4.320 -0.075 0.000 0.201 17 K C 0.977 177.495 176.600 -0.138 0.000 1.052 17 K CA 0.426 56.627 56.287 -0.144 0.000 0.973 17 K CB 0.812 33.230 32.500 -0.136 0.000 0.766 17 K HN 0.012 7.889 8.250 -0.291 0.197 0.466 18 G N 0.056 108.654 108.800 -0.337 0.000 2.632 18 G HA2 -0.386 3.514 3.960 -0.101 0.000 0.322 18 G HA3 -0.386 3.307 3.960 -0.446 0.000 0.322 18 G C -2.304 172.655 174.900 0.097 0.000 1.326 18 G CA 0.634 45.606 45.100 -0.213 0.000 0.986 18 G HN 0.152 7.909 8.290 -0.569 0.191 0.541 19 D N -0.589 119.909 120.400 0.162 0.000 2.990 19 D HA 0.354 5.162 4.640 0.280 0.000 0.227 19 D C -1.676 174.717 176.300 0.156 0.000 1.249 19 D CA -1.849 52.301 54.000 0.250 0.000 0.891 19 D CB 2.900 43.942 40.800 0.403 0.000 1.647 19 D HN -0.299 8.132 8.370 0.102 0.000 0.530 20 P HA 0.161 4.626 4.420 0.075 0.000 0.216 20 P C -0.695 176.657 177.300 0.087 0.000 1.151 20 P CA 0.791 63.946 63.100 0.092 0.000 0.863 20 P CB 0.696 32.443 31.700 0.079 0.000 0.790 21 D N 0.678 121.136 120.400 0.097 0.000 2.456 21 D HA 0.216 4.893 4.640 0.062 0.000 0.219 21 D C -0.483 175.877 176.300 0.101 0.000 1.126 21 D CA 0.395 54.441 54.000 0.076 0.000 0.890 21 D CB -1.026 39.805 40.800 0.052 0.000 1.025 21 D HN 0.008 8.445 8.370 0.112 0.000 0.511 22 S N 0.919 116.678 115.700 0.099 0.000 2.733 22 S HA -0.010 4.514 4.470 0.090 0.000 0.102 22 S C -0.540 174.121 174.600 0.100 0.000 0.641 22 S CA 0.786 59.058 58.200 0.121 0.000 1.568 22 S CB 1.357 64.692 63.200 0.226 0.000 0.857 22 S HN 0.038 8.396 8.310 0.079 0.000 0.521 23 G N 1.961 110.812 108.800 0.086 0.000 2.683 23 G HA2 -0.340 3.649 3.960 0.048 0.000 0.234 23 G HA3 -0.340 3.649 3.960 0.047 0.000 0.234 23 G C -1.266 173.665 174.900 0.052 0.000 1.135 23 G CA 0.131 45.266 45.100 0.058 0.000 0.975 23 G HN -0.298 8.046 8.290 0.091 0.000 0.511 24 I N -0.279 120.327 120.570 0.059 0.000 2.647 24 I HA 0.135 4.315 4.170 0.016 0.000 0.295 24 I C -1.358 174.775 176.117 0.027 0.000 1.078 24 I CA -1.866 59.457 61.300 0.039 0.000 1.048 24 I CB 1.996 40.030 38.000 0.055 0.000 1.239 24 I HN -0.604 7.649 8.210 0.071 0.000 0.421 25 K N 4.898 125.302 120.400 0.008 0.000 2.098 25 K HA 0.403 4.728 4.320 0.007 0.000 0.261 25 K C -2.129 174.465 176.600 -0.011 0.000 0.987 25 K CA -3.183 53.105 56.287 0.001 0.000 0.916 25 K CB 0.598 33.096 32.500 -0.003 0.000 1.039 25 K HN 0.293 8.543 8.250 -0.001 0.000 0.455 26 P HA -0.255 4.138 4.420 -0.045 0.000 0.264 26 P C -0.167 177.111 177.300 -0.038 0.000 1.236 26 P CA 0.410 63.491 63.100 -0.031 0.000 0.811 26 P CB -0.886 30.802 31.700 -0.020 0.000 0.840 27 G N 5.701 114.466 108.800 -0.059 0.000 3.030 27 G HA2 -0.278 3.661 3.960 -0.034 0.000 0.233 27 G HA3 -0.278 3.744 3.960 -0.062 -0.100 0.233 27 G C -1.544 173.340 174.900 -0.027 0.000 1.091 27 G CA -0.323 44.749 45.100 -0.047 0.000 1.113 27 G HN 0.116 8.353 8.290 -0.088 0.000 0.556 28 T N 2.792 117.332 114.554 -0.023 0.000 2.841 28 T HA 0.233 4.578 4.350 -0.009 0.000 0.283 28 T C -0.208 174.518 174.700 0.044 0.000 1.000 28 T CA -1.142 60.958 62.100 0.000 0.000 0.977 28 T CB 2.056 70.918 68.868 -0.009 0.000 0.979 28 T HN -0.562 7.647 8.240 -0.051 0.000 0.446 29 K N 5.846 126.256 120.400 0.016 0.000 2.489 29 K HA -0.064 4.307 4.320 0.085 0.000 0.278 29 K C 1.023 177.614 176.600 -0.015 0.000 1.000 29 K CA -0.203 56.103 56.287 0.032 0.000 1.012 29 K CB -0.280 32.222 32.500 0.003 0.000 0.903 29 K HN 0.750 8.996 8.250 -0.007 0.000 0.485 30 F N 5.446 125.285 119.950 -0.184 0.000 2.771 30 F HA -0.199 3.970 4.527 -0.597 0.000 0.299 30 F C -0.102 175.418 175.800 -0.467 0.000 1.177 30 F CA 2.041 59.740 58.000 -0.501 0.000 1.450 30 F CB 0.391 38.859 39.000 -0.887 0.000 1.114 30 F HN 0.844 9.249 8.300 0.174 0.000 0.587 31 E N -3.537 116.519 120.200 -0.240 0.000 2.389 31 E HA -0.042 4.117 4.350 -0.319 0.000 0.199 31 E C 0.082 176.551 176.600 -0.217 0.000 0.978 31 E CA 0.513 56.779 56.400 -0.222 0.000 0.912 31 E CB -0.277 29.378 29.700 -0.074 0.000 0.907 31 E HN -0.055 8.167 8.360 -0.107 0.074 0.494 32 D N -0.867 119.418 120.400 -0.191 0.000 2.340 32 D HA -0.030 4.536 4.640 -0.125 0.000 0.220 32 D C -0.038 176.138 176.300 -0.208 0.000 1.039 32 D CA 0.454 54.362 54.000 -0.153 0.000 0.866 32 D CB 0.141 40.882 40.800 -0.098 0.000 0.913 32 D HN -0.516 7.631 8.370 -0.170 0.122 0.523 33 L N 0.940 121.953 121.223 -0.350 0.000 2.506 33 L HA -0.134 3.987 4.340 -0.365 0.000 0.281 33 L C -1.570 175.140 176.870 -0.267 0.000 1.228 33 L CA -0.653 53.926 54.840 -0.436 0.000 0.850 33 L CB -0.662 40.880 42.059 -0.862 0.000 1.110 33 L HN -0.806 7.098 8.230 -0.437 0.064 0.496 34 P HA -0.149 4.240 4.420 -0.053 0.000 0.272 34 P C -0.715 176.558 177.300 -0.046 0.000 1.225 34 P CA 0.188 63.257 63.100 -0.052 0.000 0.800 34 P CB 0.553 32.277 31.700 0.040 0.000 0.894 35 D N -1.436 118.950 120.400 -0.023 0.000 2.395 35 D HA 0.008 4.621 4.640 -0.046 0.000 0.226 35 D C -0.768 175.534 176.300 0.003 0.000 1.146 35 D CA 1.238 55.224 54.000 -0.024 0.000 0.830 35 D CB -0.178 40.606 40.800 -0.026 0.000 0.958 35 D HN 0.204 8.564 8.370 -0.015 0.000 0.501 36 D N -1.915 118.505 120.400 0.034 0.000 2.602 36 D HA 0.053 4.700 4.640 0.012 0.000 0.265 36 D C -1.597 174.737 176.300 0.056 0.000 1.454 36 D CA -0.978 53.040 54.000 0.029 0.000 0.795 36 D CB 0.195 41.004 40.800 0.015 0.000 1.140 36 D HN -0.200 8.116 8.370 0.058 0.089 0.486 37 W N 2.141 123.377 121.300 -0.107 0.000 2.251 37 W HA -0.058 4.555 4.660 -0.078 0.000 0.329 37 W C -2.256 174.205 176.519 -0.096 0.000 1.234 37 W CA 1.112 58.387 57.345 -0.117 0.000 1.228 37 W CB 0.898 30.243 29.460 -0.192 0.000 1.135 37 W HN -0.778 7.514 8.180 0.187 0.000 0.576 38 A N 3.705 126.038 122.820 -0.812 0.000 2.594 38 A HA -0.091 4.030 4.320 -0.333 0.000 0.295 38 A C -1.448 175.514 177.584 -1.037 0.000 1.071 38 A CA -1.106 50.546 52.037 -0.640 0.000 0.685 38 A CB 1.927 20.758 19.000 -0.282 0.000 1.285 38 A HN -0.477 6.862 8.150 -1.352 0.000 0.405 39 C N 2.906 121.944 119.300 -0.438 0.000 2.262 39 C HA -0.082 4.347 4.460 -0.053 0.000 0.410 39 C C -0.420 174.376 174.990 -0.324 0.000 1.495 39 C CA -1.304 57.618 59.018 -0.160 0.000 1.410 39 C CB -1.510 26.305 27.740 0.125 0.000 2.542 39 C HN 0.344 8.533 8.230 -0.068 0.000 0.624 40 P HA -0.073 4.155 4.420 -0.320 0.000 0.239 40 P C -0.979 176.156 177.300 -0.276 0.000 1.184 40 P CA 1.503 64.398 63.100 -0.340 0.000 0.760 40 P CB -0.043 31.494 31.700 -0.272 0.000 0.884 41 V N -0.831 118.914 119.914 -0.282 0.000 2.326 41 V HA -0.175 3.797 4.120 -0.246 0.000 0.237 41 V C 1.170 177.190 176.094 -0.124 0.000 1.044 41 V CA 2.033 64.196 62.300 -0.228 0.000 1.035 41 V CB -0.164 31.532 31.823 -0.212 0.000 0.675 41 V HN -0.185 7.783 8.190 -0.239 0.079 0.470 42 C N -3.835 115.409 119.300 -0.093 0.000 2.469 42 C HA 0.270 4.692 4.460 -0.064 0.000 0.309 42 C C 0.589 175.530 174.990 -0.081 0.000 1.385 42 C CA -0.039 58.937 59.018 -0.071 0.000 1.890 42 C CB 2.209 29.917 27.740 -0.053 0.000 2.245 42 C HN -0.237 7.944 8.230 -0.083 0.000 0.530 43 G N -0.289 108.455 108.800 -0.094 0.000 3.006 43 G HA2 -0.258 3.650 3.960 -0.087 0.000 0.195 43 G HA3 -0.258 3.711 3.960 -0.151 -0.099 0.195 43 G C -1.291 173.564 174.900 -0.076 0.000 1.034 43 G CA -0.366 44.671 45.100 -0.105 0.000 0.807 43 G HN -0.178 8.058 8.290 -0.089 0.000 0.469 44 A N 1.579 124.373 122.820 -0.044 0.000 2.608 44 A HA -0.311 4.004 4.320 -0.009 0.000 0.247 44 A C -0.290 177.323 177.584 0.047 0.000 0.972 44 A CA 0.926 52.958 52.037 -0.008 0.000 0.838 44 A CB 0.099 19.078 19.000 -0.035 0.000 0.856 44 A HN -0.561 7.558 8.150 -0.052 0.000 0.478 45 S N 0.588 116.323 115.700 0.058 0.000 2.658 45 S HA -0.236 4.252 4.470 0.031 0.000 0.249 45 S C 1.348 176.090 174.600 0.238 0.000 1.363 45 S CA 1.523 59.776 58.200 0.088 0.000 0.964 45 S CB 0.793 64.034 63.200 0.068 0.000 0.973 45 S HN 0.148 8.482 8.310 0.040 0.000 0.588 46 K N 0.536 121.071 120.400 0.225 0.000 2.862 46 K HA -0.009 4.658 4.320 0.578 0.000 0.229 46 K C -1.616 175.172 176.600 0.314 0.000 1.107 46 K CA 0.828 57.311 56.287 0.326 0.000 1.222 46 K CB -0.874 31.705 32.500 0.132 0.000 1.067 46 K HN 0.496 8.828 8.250 0.136 0.000 0.464 47 D N -2.266 118.313 120.400 0.300 0.000 2.539 47 D HA 0.119 4.909 4.640 0.250 0.000 0.232 47 D C -0.571 175.859 176.300 0.218 0.000 1.256 47 D CA 0.335 54.473 54.000 0.230 0.000 0.810 47 D CB 1.010 41.892 40.800 0.137 0.000 1.090 47 D HN -0.704 7.732 8.370 0.283 0.104 0.519 48 A N -1.737 121.240 122.820 0.263 0.000 2.140 48 A HA 0.151 4.526 4.320 0.091 0.000 0.209 48 A C -0.553 177.093 177.584 0.104 0.000 1.181 48 A CA 0.672 52.779 52.037 0.116 0.000 0.824 48 A CB 1.220 20.224 19.000 0.006 0.000 0.879 48 A HN -0.736 7.651 8.150 0.396 0.000 0.480 49 F N -2.493 117.584 119.950 0.212 0.000 2.450 49 F HA -0.049 4.812 4.527 0.182 -0.224 0.339 49 F C 0.490 176.391 175.800 0.169 0.000 1.146 49 F CA 1.006 59.138 58.000 0.221 0.000 1.267 49 F CB 1.329 40.532 39.000 0.339 0.000 1.178 49 F HN -0.646 8.111 8.300 0.761 0.000 0.585 50 E N 0.433 120.790 120.200 0.261 0.000 2.274 50 E HA 0.155 4.602 4.350 0.161 0.000 0.269 50 E C -1.531 175.034 176.600 -0.057 0.000 0.891 50 E CA -1.853 54.614 56.400 0.113 0.000 0.784 50 E CB 2.571 32.304 29.700 0.056 0.000 1.225 50 E HN -0.016 8.487 8.360 0.239 0.000 0.412 51 K N 6.021 126.277 120.400 -0.240 0.000 2.321 51 K HA -0.514 3.426 4.320 -1.057 -0.254 0.266 51 K C 0.471 176.896 176.600 -0.292 0.000 1.215 51 K CA 0.990 56.939 56.287 -0.564 0.000 1.225 51 K CB -0.656 31.530 32.500 -0.523 0.000 0.827 51 K HN 0.306 8.483 8.250 -0.122 0.000 0.478 52 Q N 0.000 119.645 119.800 -0.259 0.000 2.315 52 Q HA 0.000 4.275 4.340 -0.108 0.000 0.214 52 Q CA 0.000 55.719 55.803 -0.140 0.000 1.022 52 Q CB 0.000 28.655 28.738 -0.138 0.000 1.108 52 Q HN 0.000 8.081 8.270 -0.314 0.000 0.481