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 1al0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQLTKNQXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG ATCDDKSAQI YARFDKNDWR DATA SEQUENCE IQPAEFYRFH DAEVNTFGYF 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 E N 1.221 121.389 120.200 -0.052 0.000 7.572 2 E HA -0.045 4.305 4.350 0.000 0.000 0.498 2 E C -1.479 175.140 176.600 0.031 0.000 0.825 2 E CA -0.090 56.300 56.400 -0.017 0.000 2.050 2 E CB 0.231 29.916 29.700 -0.025 0.000 0.931 2 E HN 0.672 nan 8.360 nan 0.000 0.262 3 Q N 0.864 120.718 119.800 0.089 0.000 2.377 3 Q HA 0.755 5.095 4.340 0.000 0.000 0.279 3 Q C -1.284 174.835 176.000 0.199 0.000 1.049 3 Q CA -0.788 55.070 55.803 0.092 0.000 0.825 3 Q CB 1.974 30.663 28.738 -0.082 0.000 1.401 3 Q HN 0.403 nan 8.270 nan 0.000 0.404 4 L N -1.745 119.617 121.223 0.233 0.000 2.359 4 L HA 0.815 5.155 4.340 0.000 0.000 0.256 4 L C -0.067 176.947 176.870 0.239 0.000 1.026 4 L CA -1.044 53.961 54.840 0.275 0.000 0.828 4 L CB 1.740 44.034 42.059 0.391 0.000 1.406 4 L HN 0.701 nan 8.230 nan 0.000 0.413 5 T N -2.476 112.181 114.554 0.171 0.000 2.780 5 T HA 0.512 4.862 4.350 0.000 0.000 0.263 5 T C 0.215 174.916 174.700 0.003 0.000 0.993 5 T CA -0.891 61.213 62.100 0.007 0.000 1.010 5 T CB 0.749 69.567 68.868 -0.083 0.000 1.642 5 T HN 0.569 nan 8.240 nan 0.000 0.587 6 K N 0.693 121.025 120.400 -0.113 0.000 2.284 6 K HA 0.318 4.638 4.320 0.000 0.000 0.243 6 K C 0.468 176.919 176.600 -0.247 0.000 1.075 6 K CA -0.455 55.742 56.287 -0.149 0.000 0.868 6 K CB 0.065 32.499 32.500 -0.110 0.000 1.157 6 K HN 0.470 nan 8.250 nan 0.000 0.512 7 N N -0.308 118.275 118.700 -0.195 0.000 3.369 7 N HA 0.240 4.980 4.740 0.000 0.000 0.362 7 N C -0.854 174.603 175.510 -0.088 0.000 1.523 7 N CA -0.613 52.337 53.050 -0.167 0.000 0.684 7 N CB 1.339 39.757 38.487 -0.115 0.000 1.796 7 N HN 0.427 nan 8.380 nan 0.000 0.641 81 A N -0.803 121.963 122.820 -0.091 0.000 4.731 81 A HA 0.562 4.882 4.320 0.000 0.000 0.142 81 A C 0.596 178.062 177.584 -0.198 0.000 1.163 81 A CA 0.921 52.874 52.037 -0.139 0.000 1.193 81 A CB -1.106 17.795 19.000 -0.164 0.000 1.702 81 A HN 1.827 nan 8.150 nan 0.000 0.820 82 T N -1.109 113.226 114.554 -0.365 0.000 2.716 82 T HA 0.422 4.772 4.350 0.000 0.000 0.335 82 T C 0.427 174.947 174.700 -0.300 0.000 1.081 82 T CA 0.703 62.506 62.100 -0.494 0.000 1.073 82 T CB -0.367 67.754 68.868 -1.245 0.000 0.993 82 T HN 1.607 nan 8.240 nan 0.000 0.547 83 C N 0.632 119.795 119.300 -0.228 0.000 2.971 83 C HA 0.807 5.267 4.460 0.000 0.000 0.310 83 C C 0.367 175.346 174.990 -0.020 0.000 1.285 83 C CA -0.456 58.506 59.018 -0.094 0.000 1.593 83 C CB 1.372 29.061 27.740 -0.085 0.000 2.076 83 C HN 1.149 nan 8.230 nan 0.000 0.472 84 D N -0.925 119.479 120.400 0.006 0.000 4.407 84 D HA -0.021 4.619 4.640 0.000 0.000 0.099 84 D C 0.080 176.399 176.300 0.031 0.000 0.405 84 D CA 0.907 54.920 54.000 0.021 0.000 0.583 84 D CB -0.697 40.135 40.800 0.053 0.000 1.629 84 D HN 0.747 nan 8.370 nan 0.000 0.071 85 D N -0.916 119.504 120.400 0.034 0.000 3.177 85 D HA -0.264 4.376 4.640 0.000 0.000 0.179 85 D C 1.344 177.664 176.300 0.033 0.000 1.613 85 D CA 2.185 56.201 54.000 0.026 0.000 2.105 85 D CB -0.527 40.277 40.800 0.006 0.000 1.351 85 D HN 0.379 nan 8.370 nan 0.000 0.417 86 K N -0.389 120.030 120.400 0.033 0.000 2.121 86 K HA 0.104 4.424 4.320 0.000 0.000 0.203 86 K C 2.218 178.829 176.600 0.019 0.000 1.041 86 K CA 1.021 57.319 56.287 0.017 0.000 0.969 86 K CB -0.077 32.428 32.500 0.008 0.000 0.799 86 K HN 0.290 nan 8.250 nan 0.000 0.456 87 S N 1.904 117.635 115.700 0.052 0.000 2.359 87 S HA -0.243 4.227 4.470 0.000 0.000 0.222 87 S C 2.368 177.076 174.600 0.179 0.000 1.038 87 S CA 1.386 59.616 58.200 0.049 0.000 1.051 87 S CB -0.724 62.652 63.200 0.293 0.000 0.944 87 S HN 0.282 nan 8.310 nan 0.000 0.433 88 A N 1.907 124.930 122.820 0.338 0.000 1.929 88 A HA -0.318 4.002 4.320 0.000 0.000 0.221 88 A C 2.361 180.072 177.584 0.213 0.000 1.211 88 A CA 2.393 54.617 52.037 0.311 0.000 0.657 88 A CB -1.312 17.750 19.000 0.103 0.000 0.827 88 A HN 0.803 nan 8.150 nan 0.000 0.462 89 Q N -1.025 118.827 119.800 0.087 0.000 2.167 89 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 89 Q C 1.787 177.782 176.000 -0.008 0.000 0.970 89 Q CA 1.396 57.218 55.803 0.031 0.000 0.855 89 Q CB -0.239 28.506 28.738 0.011 0.000 0.911 89 Q HN 0.806 nan 8.270 nan 0.000 0.438 90 I N -0.864 119.658 120.570 -0.080 0.000 3.251 90 I HA -0.130 4.040 4.170 0.000 0.000 0.277 90 I C 0.812 176.790 176.117 -0.232 0.000 1.268 90 I CA 0.494 61.698 61.300 -0.160 0.000 1.449 90 I CB 0.095 37.974 38.000 -0.201 0.000 1.083 90 I HN 0.124 nan 8.210 nan 0.000 0.464 91 Y N 0.686 120.916 120.300 -0.117 0.000 2.529 91 Y HA 0.140 4.690 4.550 0.000 0.000 0.290 91 Y C 2.415 178.180 175.900 -0.224 0.000 1.177 91 Y CA 0.389 58.348 58.100 -0.235 0.000 1.305 91 Y CB -0.468 37.857 38.460 -0.225 0.000 1.047 91 Y HN 0.112 nan 8.280 nan 0.000 0.522 92 A N 0.110 122.927 122.820 -0.005 0.000 2.015 92 A HA -0.060 4.260 4.320 0.000 0.000 0.219 92 A C 1.435 179.010 177.584 -0.015 0.000 1.163 92 A CA 0.593 52.624 52.037 -0.010 0.000 0.646 92 A CB -0.276 18.726 19.000 0.002 0.000 0.806 92 A HN 0.219 nan 8.150 nan 0.000 0.448 93 R N -3.306 117.181 120.500 -0.021 0.000 2.531 93 R HA 0.716 5.056 4.340 0.000 0.000 0.260 93 R C -0.379 176.019 176.300 0.164 0.000 1.144 93 R CA -0.177 55.958 56.100 0.059 0.000 1.171 93 R CB 0.170 30.518 30.300 0.080 0.000 1.199 93 R HN 0.217 nan 8.270 nan 0.000 0.594 94 F N -1.792 118.145 119.950 -0.023 0.000 2.188 94 F HA 0.023 4.550 4.527 0.000 0.000 0.318 94 F C -1.541 174.221 175.800 -0.062 0.000 0.751 94 F CA -0.498 57.477 58.000 -0.041 0.000 0.912 94 F CB -0.357 38.629 39.000 -0.024 0.000 4.131 94 F HN 0.628 nan 8.300 nan 0.000 0.138 95 D N 0.414 120.871 120.400 0.096 0.000 3.018 95 D HA 0.157 4.797 4.640 0.000 0.000 0.118 95 D C 0.023 176.205 176.300 -0.196 0.000 0.909 95 D CA -0.014 53.960 54.000 -0.044 0.000 1.752 95 D CB 0.185 40.927 40.800 -0.097 0.000 1.961 95 D HN 0.510 nan 8.370 nan 0.000 0.856 96 K N 0.769 121.086 120.400 -0.139 0.000 2.259 96 K HA -0.223 4.097 4.320 0.000 0.000 0.206 96 K C 1.220 177.551 176.600 -0.448 0.000 1.044 96 K CA 1.160 57.299 56.287 -0.247 0.000 0.931 96 K CB -0.054 32.371 32.500 -0.125 0.000 0.726 96 K HN 0.494 nan 8.250 nan 0.000 0.467 97 N N 1.074 119.508 118.700 -0.444 0.000 2.300 97 N HA -0.104 4.636 4.740 0.000 0.000 0.179 97 N C 0.347 175.295 175.510 -0.937 0.000 1.016 97 N CA 0.559 53.192 53.050 -0.694 0.000 0.876 97 N CB -0.176 38.066 38.487 -0.409 0.000 0.979 97 N HN 0.200 nan 8.380 nan 0.000 0.432 98 D N 0.001 120.062 120.400 -0.566 0.000 2.358 98 D HA -0.004 4.636 4.640 0.000 0.000 0.258 98 D C 0.335 176.373 176.300 -0.437 0.000 1.223 98 D CA -0.276 53.456 54.000 -0.446 0.000 0.886 98 D CB 0.314 40.989 40.800 -0.208 0.000 1.120 98 D HN 0.115 nan 8.370 nan 0.000 0.482 99 W N 3.485 124.730 121.300 -0.091 0.000 2.595 99 W HA 0.040 4.700 4.660 0.000 0.000 0.257 99 W C 1.080 177.544 176.519 -0.091 0.000 1.267 99 W CA -0.560 56.728 57.345 -0.095 0.000 1.300 99 W CB -0.098 29.323 29.460 -0.064 0.000 1.120 99 W HN 0.086 nan 8.180 nan 0.000 0.618 100 R N 1.302 121.870 120.500 0.115 0.000 2.784 100 R HA 0.098 4.438 4.340 0.000 0.000 0.266 100 R C -0.003 176.293 176.300 -0.007 0.000 1.044 100 R CA -0.423 55.712 56.100 0.059 0.000 1.151 100 R CB -0.152 30.178 30.300 0.050 0.000 1.037 100 R HN 0.070 nan 8.270 nan 0.000 0.478 101 I N 2.855 123.424 120.570 -0.002 0.000 2.668 101 I HA -0.115 4.055 4.170 0.000 0.000 0.285 101 I C 1.147 177.224 176.117 -0.067 0.000 1.168 101 I CA 0.895 62.163 61.300 -0.052 0.000 1.424 101 I CB 0.076 38.069 38.000 -0.012 0.000 1.377 101 I HN 0.078 nan 8.210 nan 0.000 0.560 102 Q N 8.940 128.660 119.800 -0.135 0.000 2.226 102 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 102 Q C -1.626 174.292 176.000 -0.137 0.000 0.962 102 Q CA -1.759 54.015 55.803 -0.049 0.000 0.887 102 Q CB 1.729 30.493 28.738 0.043 0.000 1.282 102 Q HN 0.392 nan 8.270 nan 0.000 0.449 103 P HA -0.090 nan 4.420 nan 0.000 0.220 103 P C 0.737 178.093 177.300 0.093 0.000 1.152 103 P CA 1.062 64.267 63.100 0.174 0.000 0.812 103 P CB 0.249 32.051 31.700 0.172 0.000 0.792 104 A N -0.140 122.691 122.820 0.018 0.000 2.216 104 A HA -0.090 4.230 4.320 0.000 0.000 0.214 104 A C 1.384 179.040 177.584 0.120 0.000 1.160 104 A CA 0.733 52.697 52.037 -0.121 0.000 0.725 104 A CB -0.836 18.022 19.000 -0.237 0.000 0.784 104 A HN 0.256 nan 8.150 nan 0.000 0.472 105 E N -2.457 117.772 120.200 0.049 0.000 3.218 105 E HA 0.446 4.796 4.350 0.000 0.000 0.265 105 E C 0.168 176.778 176.600 0.018 0.000 1.393 105 E CA -0.281 56.117 56.400 -0.004 0.000 1.160 105 E CB 0.145 29.645 29.700 -0.333 0.000 1.272 105 E HN 0.205 nan 8.360 nan 0.000 0.720 106 F N -2.791 117.309 119.950 0.250 0.000 2.516 106 F HA -0.300 4.227 4.527 0.000 0.000 0.764 106 F C 0.236 176.244 175.800 0.348 0.000 0.485 106 F CA 1.142 59.268 58.000 0.209 0.000 0.782 106 F CB -1.677 37.405 39.000 0.137 0.000 1.619 106 F HN 0.641 nan 8.300 nan 0.000 0.281 107 Y N -0.928 119.558 120.300 0.310 0.000 2.569 107 Y HA 0.124 4.674 4.550 0.000 0.000 0.281 107 Y C 0.420 176.432 175.900 0.187 0.000 1.153 107 Y CA 0.122 58.370 58.100 0.248 0.000 1.179 107 Y CB -0.498 38.090 38.460 0.214 0.000 2.429 107 Y HN 0.659 nan 8.280 nan 0.000 0.412 108 R N -0.304 120.486 120.500 0.484 0.000 4.562 108 R HA 0.429 4.769 4.340 0.000 0.000 0.256 108 R C -2.390 174.001 176.300 0.151 0.000 0.950 108 R CA -0.526 55.708 56.100 0.223 0.000 1.135 108 R CB 0.328 30.706 30.300 0.130 0.000 1.264 108 R HN 0.510 nan 8.270 nan 0.000 0.624 109 F N 1.676 121.495 119.950 -0.219 0.000 2.599 109 F HA 0.595 5.122 4.527 0.000 0.000 0.311 109 F C -1.211 174.260 175.800 -0.549 0.000 1.076 109 F CA -0.500 57.358 58.000 -0.237 0.000 0.937 109 F CB 1.787 40.806 39.000 0.032 0.000 1.282 109 F HN 0.583 nan 8.300 nan 0.000 0.460 110 H N 2.008 120.485 119.070 -0.990 0.000 3.078 110 H HA 0.300 4.856 4.556 0.000 0.000 0.319 110 H C -1.674 173.398 175.328 -0.426 0.000 0.995 110 H CA -0.868 54.912 56.048 -0.447 0.000 1.417 110 H CB 1.307 30.901 29.762 -0.281 0.000 1.598 110 H HN 0.402 nan 8.280 nan 0.000 0.515 111 D N 1.811 122.258 120.400 0.079 0.000 2.329 111 D HA 0.392 5.032 4.640 0.000 0.000 0.232 111 D C 1.075 177.400 176.300 0.041 0.000 1.088 111 D CA -0.227 53.870 54.000 0.162 0.000 0.835 111 D CB 1.226 42.293 40.800 0.446 0.000 1.078 111 D HN 0.651 nan 8.370 nan 0.000 0.495 112 A N 3.927 126.747 122.820 -0.000 0.000 1.997 112 A HA -0.194 4.126 4.320 0.000 0.000 0.221 112 A C 0.797 178.349 177.584 -0.054 0.000 1.172 112 A CA 1.159 53.182 52.037 -0.023 0.000 0.645 112 A CB -0.458 18.521 19.000 -0.033 0.000 0.813 112 A HN 0.683 nan 8.150 nan 0.000 0.454 113 E N -0.957 119.175 120.200 -0.113 0.000 2.328 113 E HA 0.361 4.711 4.350 0.000 0.000 0.265 113 E C 0.283 176.727 176.600 -0.260 0.000 1.057 113 E CA 0.354 56.621 56.400 -0.222 0.000 0.916 113 E CB 0.839 30.337 29.700 -0.338 0.000 0.993 113 E HN 0.171 nan 8.360 nan 0.000 0.446 114 V N 2.785 122.627 119.914 -0.120 0.000 0.464 114 V HA -0.339 3.781 4.120 0.000 0.000 0.092 114 V C 1.322 177.388 176.094 -0.046 0.000 2.472 114 V CA 0.872 63.079 62.300 -0.155 0.000 3.680 114 V CB -0.947 30.684 31.823 -0.319 0.000 0.957 114 V HN 0.697 nan 8.190 nan 0.000 1.005 115 N N 0.855 119.540 118.700 -0.025 0.000 2.058 115 N HA -0.078 4.662 4.740 0.000 0.000 0.191 115 N C 1.215 176.728 175.510 0.007 0.000 1.037 115 N CA 2.309 55.365 53.050 0.009 0.000 0.848 115 N CB -0.180 38.326 38.487 0.032 0.000 1.021 115 N HN 0.885 nan 8.380 nan 0.000 0.422 116 T N -2.307 112.262 114.554 0.024 0.000 3.221 116 T HA 0.517 4.867 4.350 0.000 0.000 0.246 116 T C -0.173 174.618 174.700 0.151 0.000 0.952 116 T CA -0.525 61.603 62.100 0.047 0.000 0.994 116 T CB -0.488 68.406 68.868 0.043 0.000 1.127 116 T HN 0.053 nan 8.240 nan 0.000 0.549 117 F N -1.019 118.842 119.950 -0.147 0.000 4.078 117 F HA 0.536 5.063 4.527 0.000 0.000 0.326 117 F C 0.929 176.592 175.800 -0.229 0.000 0.999 117 F CA -0.204 57.667 58.000 -0.216 0.000 0.812 117 F CB 0.205 39.026 39.000 -0.298 0.000 1.778 117 F HN 0.043 nan 8.300 nan 0.000 0.487 118 G N -1.075 107.615 108.800 -0.183 0.000 2.894 118 G HA2 0.325 4.285 3.960 0.000 0.000 0.202 118 G HA3 0.325 4.285 3.960 0.000 0.000 0.202 118 G C -0.831 174.087 174.900 0.029 0.000 1.130 118 G CA 0.687 45.729 45.100 -0.097 0.000 0.820 118 G HN 0.636 nan 8.290 nan 0.000 0.647 119 Y N -1.753 118.614 120.300 0.112 0.000 2.662 119 Y HA 0.814 5.364 4.550 0.000 0.000 0.335 119 Y C -0.611 175.255 175.900 -0.055 0.000 1.066 119 Y CA -2.549 55.570 58.100 0.031 0.000 1.116 119 Y CB 0.592 39.121 38.460 0.116 0.000 1.308 119 Y HN -0.028 nan 8.280 nan 0.000 0.502 120 F N 0.000 120.152 119.950 0.337 0.000 2.286 120 F HA 0.000 4.527 4.527 0.000 0.000 0.279 120 F CA 0.000 58.120 58.000 0.200 0.000 1.383 120 F CB 0.000 39.078 39.000 0.131 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574