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 1e8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AScWAQSQGY NccNNPSSTK VEYTDASGQW GVQNGQWcGI DYSYGQ 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 A HA 0.000 4.367 4.320 0.078 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 S N 0.435 116.186 115.700 0.086 0.000 3.078 2 S HA 0.112 4.616 4.470 0.056 0.000 0.248 2 S C -0.541 174.047 174.600 -0.019 0.000 0.857 2 S CA -0.301 57.938 58.200 0.065 0.000 1.139 2 S CB 1.067 64.335 63.200 0.112 0.000 1.186 2 S HN -0.020 8.375 8.310 0.141 0.000 0.567 3 c N 2.845 121.375 118.600 -0.117 0.000 2.262 3 c HA -0.076 4.049 4.570 -0.743 0.000 0.410 3 c C 1.845 175.711 174.090 -0.374 0.000 1.495 3 c CA 0.123 56.191 56.329 -0.435 0.000 1.410 3 c CB -1.021 41.275 42.510 -0.356 0.000 2.542 3 c HN -0.073 8.148 8.230 -0.015 0.000 0.624 4 W N 4.162 125.366 121.300 -0.160 0.000 2.584 4 W HA -0.165 4.445 4.660 -0.082 0.000 0.264 4 W C -0.058 176.350 176.519 -0.184 0.000 1.264 4 W CA 1.282 58.541 57.345 -0.143 0.000 1.306 4 W CB -1.141 28.232 29.460 -0.146 0.000 1.110 4 W HN 0.258 7.549 8.180 -1.482 0.000 0.606 5 A N 0.318 122.860 122.820 -0.463 0.000 2.070 5 A HA -0.331 4.024 4.320 0.058 0.000 0.220 5 A C 1.429 178.999 177.584 -0.025 0.000 1.159 5 A CA 2.597 54.442 52.037 -0.321 0.000 0.656 5 A CB -1.099 17.296 19.000 -1.008 0.000 0.800 5 A HN 0.219 7.485 8.150 -1.424 0.029 0.453 6 Q N -0.878 118.867 119.800 -0.091 0.000 2.152 6 Q HA -0.397 3.951 4.340 0.014 0.000 0.206 6 Q C 2.108 178.156 176.000 0.080 0.000 0.985 6 Q CA 2.593 58.397 55.803 0.001 0.000 0.863 6 Q CB -0.920 27.798 28.738 -0.033 0.000 0.904 6 Q HN -0.348 7.757 8.270 -0.220 0.033 0.422 7 S N -0.226 115.534 115.700 0.101 0.000 2.389 7 S HA -0.315 4.209 4.470 0.090 0.000 0.231 7 S C 1.897 176.588 174.600 0.152 0.000 1.052 7 S CA 2.622 60.893 58.200 0.119 0.000 1.053 7 S CB -0.104 63.176 63.200 0.134 0.000 0.886 7 S HN -0.509 7.845 8.310 0.094 0.013 0.456 8 Q N -2.299 117.641 119.800 0.235 0.000 2.250 8 Q HA 0.001 4.475 4.340 0.224 0.000 0.200 8 Q C 0.824 176.988 176.000 0.274 0.000 0.941 8 Q CA 0.270 56.258 55.803 0.309 0.000 0.872 8 Q CB 1.343 30.374 28.738 0.490 0.000 0.965 8 Q HN -0.469 7.856 8.270 0.257 0.099 0.480 9 G N -2.938 106.021 108.800 0.265 0.000 2.189 9 G HA2 -0.261 3.704 3.960 0.008 0.000 0.113 9 G HA3 -0.261 3.730 3.960 0.052 0.000 0.113 9 G C -1.295 173.596 174.900 -0.016 0.000 1.038 9 G CA -0.374 44.771 45.100 0.076 0.000 0.704 9 G HN -0.288 8.103 8.290 0.306 0.083 0.490 10 Y N -1.376 118.954 120.300 0.049 0.000 2.488 10 Y HA 0.059 4.677 4.550 0.112 0.000 0.325 10 Y C -0.268 175.599 175.900 -0.056 0.000 1.204 10 Y CA -0.675 57.470 58.100 0.075 0.000 1.229 10 Y CB 2.262 40.874 38.460 0.253 0.000 1.274 10 Y HN -0.858 7.669 8.280 0.412 0.000 0.493 11 N N 0.112 118.874 118.700 0.103 0.000 2.318 11 N HA -0.024 4.680 4.740 -0.060 0.000 0.283 11 N C -0.843 174.546 175.510 -0.202 0.000 1.306 11 N CA -0.255 52.771 53.050 -0.040 0.000 0.941 11 N CB 0.851 39.334 38.487 -0.008 0.000 1.059 11 N HN -0.054 8.447 8.380 0.203 0.000 0.496 12 c N -1.748 116.687 118.600 -0.275 0.000 2.701 12 c HA 0.297 4.726 4.570 -0.661 -0.256 0.336 12 c C -0.297 173.483 174.090 -0.517 0.000 1.123 12 c CA -0.960 55.020 56.329 -0.581 0.000 1.326 12 c CB 2.082 44.099 42.510 -0.820 0.000 1.833 12 c HN 0.091 8.213 8.230 -0.182 0.000 0.473 13 c N 5.148 123.452 118.600 -0.494 0.000 2.632 13 c HA -0.033 4.468 4.570 -0.115 0.000 0.415 13 c C -0.520 173.452 174.090 -0.197 0.000 1.332 13 c CA 0.344 56.531 56.329 -0.237 0.000 1.874 13 c CB -0.242 42.198 42.510 -0.117 0.000 2.596 13 c HN 0.440 8.210 8.230 -0.557 0.126 0.590 14 N N 3.509 122.225 118.700 0.027 0.000 2.497 14 N HA -0.215 4.853 4.740 0.546 0.000 0.271 14 N C -0.760 174.874 175.510 0.206 0.000 1.142 14 N CA 0.161 53.355 53.050 0.240 0.000 0.965 14 N CB 0.628 39.203 38.487 0.145 0.000 1.077 14 N HN 0.198 8.585 8.380 0.011 0.000 0.462 15 N N -0.846 118.019 118.700 0.275 0.000 2.441 15 N HA -0.235 4.586 4.740 0.135 0.000 0.292 15 N C -1.831 173.751 175.510 0.120 0.000 1.378 15 N CA 0.438 53.578 53.050 0.151 0.000 0.651 15 N CB -1.192 37.350 38.487 0.093 0.000 0.926 15 N HN 0.517 9.146 8.380 0.414 0.000 0.517 16 P HA -0.073 4.337 4.420 -0.016 0.000 0.221 16 P C 0.725 178.027 177.300 0.004 0.000 1.155 16 P CA 1.377 64.476 63.100 -0.001 0.000 0.812 16 P CB 0.294 31.937 31.700 -0.095 0.000 0.801 17 S N -3.819 111.936 115.700 0.092 0.000 2.786 17 S HA -0.016 4.569 4.470 0.193 0.000 0.223 17 S C -0.199 174.465 174.600 0.106 0.000 0.956 17 S CA 0.993 59.285 58.200 0.153 0.000 0.961 17 S CB -1.446 61.871 63.200 0.195 0.000 0.784 17 S HN 0.242 8.620 8.310 0.114 0.000 0.519 18 S N 0.078 115.826 115.700 0.081 0.000 3.051 18 S HA 0.134 4.646 4.470 0.071 0.000 0.250 18 S C -1.369 173.270 174.600 0.064 0.000 0.906 18 S CA 0.095 58.337 58.200 0.070 0.000 1.234 18 S CB 1.593 64.831 63.200 0.063 0.000 1.175 18 S HN -0.546 7.682 8.310 0.071 0.126 0.635 19 T N 4.509 119.102 114.554 0.065 0.000 2.963 19 T HA 0.113 4.503 4.350 0.067 0.000 0.343 19 T C -1.113 173.641 174.700 0.089 0.000 1.146 19 T CA -0.097 62.046 62.100 0.071 0.000 1.016 19 T CB 0.397 69.305 68.868 0.067 0.000 1.046 19 T HN -0.663 7.613 8.240 0.061 0.000 0.496 20 K N 6.363 126.816 120.400 0.088 0.000 2.441 20 K HA -0.248 4.129 4.320 0.095 0.000 0.273 20 K C -0.316 176.370 176.600 0.144 0.000 1.090 20 K CA 0.561 56.909 56.287 0.101 0.000 1.158 20 K CB 0.363 32.915 32.500 0.086 0.000 0.847 20 K HN 0.250 8.545 8.250 0.075 0.000 0.483 21 V N 5.500 125.507 119.914 0.155 0.000 2.485 21 V HA -0.115 4.344 4.120 0.280 -0.171 0.287 21 V C 0.267 176.514 176.094 0.256 0.000 1.022 21 V CA 0.800 63.235 62.300 0.225 0.000 1.067 21 V CB 0.056 31.993 31.823 0.190 0.000 0.967 21 V HN 0.268 8.534 8.190 0.128 0.000 0.479 22 E N 6.087 126.525 120.200 0.396 0.000 2.413 22 E HA 0.094 4.609 4.350 0.276 0.000 0.203 22 E C -0.944 175.992 176.600 0.560 0.000 0.957 22 E CA -0.084 56.573 56.400 0.429 0.000 0.950 22 E CB 0.948 30.896 29.700 0.413 0.000 0.957 22 E HN -0.118 8.551 8.360 0.516 0.000 0.497 23 Y N 0.943 121.402 120.300 0.265 0.000 2.519 23 Y HA 0.205 4.582 4.550 -0.288 0.000 0.324 23 Y C -1.520 174.298 175.900 -0.137 0.000 1.214 23 Y CA -0.589 57.313 58.100 -0.331 0.000 1.260 23 Y CB 2.530 40.107 38.460 -1.473 0.000 1.311 23 Y HN -0.722 7.922 8.280 0.606 0.000 0.505 24 T N 4.216 118.320 114.554 -0.749 0.000 4.266 24 T HA 0.273 4.750 4.350 -0.061 -0.163 0.368 24 T C -1.803 172.574 174.700 -0.539 0.000 0.992 24 T CA -0.450 61.437 62.100 -0.355 0.000 1.044 24 T CB 1.549 70.298 68.868 -0.198 0.000 1.150 24 T HN 0.229 7.394 8.240 -1.792 0.000 0.470 25 D N 5.035 125.247 120.400 -0.313 0.000 2.921 25 D HA 0.189 4.643 4.640 -0.311 0.000 0.329 25 D C -0.251 175.956 176.300 -0.155 0.000 1.293 25 D CA -0.750 53.080 54.000 -0.283 0.000 0.964 25 D CB 2.487 43.077 40.800 -0.350 0.000 1.435 25 D HN -0.025 8.304 8.370 -0.069 0.000 0.548 26 A N -0.259 122.484 122.820 -0.128 0.000 2.225 26 A HA -0.091 4.137 4.320 -0.154 0.000 0.215 26 A C -0.006 177.451 177.584 -0.213 0.000 1.164 26 A CA 2.383 54.338 52.037 -0.138 0.000 0.710 26 A CB -0.457 18.491 19.000 -0.086 0.000 0.780 26 A HN 0.137 8.216 8.150 -0.118 0.000 0.473 27 S N -3.056 112.535 115.700 -0.182 0.000 2.593 27 S HA -0.031 4.153 4.470 -0.475 0.000 0.217 27 S C 0.237 173.814 174.600 -1.705 0.000 0.966 27 S CA 0.319 58.191 58.200 -0.547 0.000 0.914 27 S CB 0.267 63.621 63.200 0.257 0.000 0.776 27 S HN -0.250 7.959 8.310 -0.012 0.093 0.523 28 G N 1.403 109.685 108.800 -0.862 0.000 2.709 28 G HA2 -0.340 2.895 3.960 -1.209 0.000 0.228 28 G HA3 -0.340 3.335 3.960 -0.475 0.000 0.228 28 G C -2.473 172.292 174.900 -0.224 0.000 1.215 28 G CA -0.241 44.411 45.100 -0.747 0.000 1.003 28 G HN -0.106 7.716 8.290 -0.457 0.194 0.584 29 Q N 1.015 120.812 119.800 -0.006 0.000 2.397 29 Q HA 0.351 4.924 4.340 0.388 0.000 0.275 29 Q C -1.353 174.989 176.000 0.570 0.000 1.090 29 Q CA -1.255 54.745 55.803 0.328 0.000 0.809 29 Q CB 4.696 33.532 28.738 0.165 0.000 1.362 29 Q HN 0.097 8.341 8.270 -0.044 0.000 0.431 30 W N -0.560 120.870 121.300 0.217 0.000 3.164 30 W HA 0.289 5.162 4.660 0.214 -0.085 0.325 30 W C -1.032 175.662 176.519 0.291 0.000 1.228 30 W CA -2.215 55.267 57.345 0.230 0.000 1.024 30 W CB 2.466 31.965 29.460 0.065 0.000 1.534 30 W HN 0.058 8.575 8.180 0.757 0.117 0.614 31 G N -3.924 105.266 108.800 0.650 0.000 2.659 31 G HA2 0.478 4.615 3.960 0.295 0.000 0.296 31 G HA3 0.478 4.812 3.960 0.487 -0.082 0.296 31 G C -3.106 172.092 174.900 0.498 0.000 1.369 31 G CA -1.198 44.198 45.100 0.493 0.000 0.937 31 G HN -0.202 8.493 8.290 0.674 0.000 0.485 32 V N 1.046 121.078 119.914 0.197 0.000 2.435 32 V HA 0.419 4.529 4.120 -0.247 -0.139 0.290 32 V C -0.589 175.452 176.094 -0.089 0.000 1.030 32 V CA -1.504 60.688 62.300 -0.179 0.000 0.881 32 V CB 1.783 33.306 31.823 -0.500 0.000 0.983 32 V HN 0.310 8.617 8.190 0.195 0.000 0.445 33 Q N 7.065 126.805 119.800 -0.100 0.000 2.295 33 Q HA 0.203 4.509 4.340 -0.056 0.000 0.268 33 Q C -0.404 175.551 176.000 -0.075 0.000 1.010 33 Q CA -0.742 55.026 55.803 -0.058 0.000 0.856 33 Q CB 3.655 32.387 28.738 -0.011 0.000 1.349 33 Q HN -0.076 8.114 8.270 -0.134 0.000 0.412 34 N N 2.431 121.090 118.700 -0.069 0.000 2.863 34 N HA -0.285 4.422 4.740 -0.055 0.000 0.245 34 N C -0.416 175.037 175.510 -0.095 0.000 1.001 34 N CA 0.867 53.877 53.050 -0.065 0.000 0.901 34 N CB -0.300 38.160 38.487 -0.046 0.000 1.124 34 N HN 0.836 9.180 8.380 -0.060 0.000 0.582 35 G N -4.695 104.019 108.800 -0.144 0.000 2.137 35 G HA2 -0.373 3.498 3.960 -0.149 0.000 0.237 35 G HA3 -0.373 3.437 3.960 -0.249 0.000 0.237 35 G C -1.769 172.994 174.900 -0.227 0.000 1.002 35 G CA 0.113 45.096 45.100 -0.195 0.000 0.702 35 G HN 0.148 8.270 8.290 -0.152 0.077 0.515 36 Q N -3.104 116.568 119.800 -0.213 0.000 2.372 36 Q HA 0.314 4.559 4.340 -0.159 0.000 0.273 36 Q C -0.800 175.144 176.000 -0.093 0.000 1.078 36 Q CA -2.173 53.545 55.803 -0.142 0.000 0.806 36 Q CB 2.562 31.272 28.738 -0.046 0.000 1.332 36 Q HN -0.574 7.445 8.270 -0.189 0.138 0.435 37 W N 2.730 124.060 121.300 0.050 0.000 2.238 37 W HA 0.094 4.797 4.660 0.071 0.000 0.321 37 W C -0.134 176.519 176.519 0.224 0.000 1.293 37 W CA -0.451 56.973 57.345 0.132 0.000 1.204 37 W CB 1.332 30.887 29.460 0.158 0.000 1.167 37 W HN 0.228 8.504 8.180 0.160 0.000 0.553 38 c N -0.807 118.182 118.600 0.648 0.000 2.712 38 c HA 0.460 5.046 4.570 0.161 0.081 0.308 38 c C -0.914 173.179 174.090 0.006 0.000 1.201 38 c CA -2.717 53.748 56.329 0.227 0.000 1.554 38 c CB 3.411 45.959 42.510 0.064 0.000 2.117 38 c HN 0.153 8.934 8.230 0.918 0.000 0.480 39 G N 0.927 109.411 108.800 -0.526 0.000 2.349 39 G HA2 0.377 3.232 3.960 -1.841 0.000 0.281 39 G HA3 0.377 3.311 3.960 -1.710 0.000 0.281 39 G C -1.030 173.248 174.900 -1.037 0.000 1.182 39 G CA -0.916 43.362 45.100 -1.371 0.000 0.899 39 G HN 0.336 8.276 8.290 -0.455 0.076 0.455 40 I N 6.473 126.656 120.570 -0.645 0.000 2.337 40 I HA -0.102 3.850 4.170 -0.362 0.000 0.291 40 I C -1.525 174.498 176.117 -0.157 0.000 1.046 40 I CA 0.359 61.488 61.300 -0.285 0.000 1.324 40 I CB 0.563 38.543 38.000 -0.033 0.000 1.409 40 I HN -0.323 7.580 8.210 -0.512 0.000 0.494 41 D N 7.291 127.562 120.400 -0.215 0.000 2.646 41 D HA 0.154 4.998 4.640 0.340 0.000 0.245 41 D C -0.825 175.520 176.300 0.074 0.000 1.099 41 D CA -1.734 52.294 54.000 0.046 0.000 0.849 41 D CB 2.925 43.686 40.800 -0.064 0.000 1.448 41 D HN 0.102 8.305 8.370 -0.279 0.000 0.489 42 Y N 3.842 124.256 120.300 0.189 0.000 2.439 42 Y HA -0.111 4.517 4.550 0.130 0.000 0.292 42 Y C 0.916 176.882 175.900 0.110 0.000 1.130 42 Y CA 2.175 60.355 58.100 0.133 0.000 1.254 42 Y CB 0.122 38.644 38.460 0.103 0.000 1.000 42 Y HN 0.305 8.757 8.280 0.287 0.000 0.554 43 S N -2.244 113.615 115.700 0.265 0.000 2.524 43 S HA -0.104 4.448 4.470 0.136 0.000 0.216 43 S C -1.100 173.571 174.600 0.119 0.000 0.987 43 S CA 0.449 58.746 58.200 0.161 0.000 0.909 43 S CB 0.931 64.213 63.200 0.138 0.000 0.781 43 S HN -0.625 8.213 8.310 0.276 -0.362 0.521 44 Y N 0.856 121.163 120.300 0.012 0.000 2.296 44 Y HA -0.221 4.379 4.550 -0.042 -0.075 0.343 44 Y C 0.183 176.072 175.900 -0.019 0.000 1.292 44 Y CA 1.920 59.996 58.100 -0.041 0.000 1.490 44 Y CB 0.542 38.931 38.460 -0.118 0.000 1.359 44 Y HN -1.046 7.256 8.280 0.260 0.133 0.599 45 G N 1.431 109.282 108.800 -1.581 0.000 2.132 45 G HA2 -0.215 3.368 3.960 -0.628 0.000 0.228 45 G HA3 -0.215 3.004 3.960 -1.235 0.000 0.228 45 G C -1.404 173.238 174.900 -0.430 0.000 1.000 45 G CA -0.187 44.307 45.100 -1.010 0.000 0.693 45 G HN 0.267 7.240 8.290 -2.196 0.000 0.515 46 Q N 0.000 119.595 119.800 -0.342 0.000 2.315 46 Q HA 0.000 4.259 4.340 -0.134 0.000 0.214 46 Q CA 0.000 55.703 55.803 -0.166 0.000 1.022 46 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 46 Q HN 0.000 7.991 8.270 -0.413 0.031 0.481