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 2k9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAAIScVGSP EcPPKcRAQG cKNGKcMNRK cKcYYc 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 4.314 4.320 -0.011 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 A N -0.284 122.524 122.820 -0.019 0.000 2.588 2 A HA 0.650 4.955 4.320 -0.025 0.000 0.290 2 A C -1.211 176.354 177.584 -0.032 0.000 1.136 2 A CA -0.157 51.863 52.037 -0.029 0.000 0.681 2 A CB 1.722 20.698 19.000 -0.039 0.000 1.282 2 A HN -0.050 8.089 8.150 -0.018 0.000 0.421 3 A N -1.878 120.917 122.820 -0.042 0.000 2.168 3 A HA 0.220 4.523 4.320 -0.028 0.000 0.215 3 A C -0.076 177.487 177.584 -0.035 0.000 1.152 3 A CA 1.241 53.255 52.037 -0.037 0.000 0.716 3 A CB 0.528 19.503 19.000 -0.043 0.000 0.794 3 A HN 0.278 8.397 8.150 -0.053 0.000 0.465 4 I N -8.240 112.306 120.570 -0.039 0.000 3.102 4 I HA 0.337 4.491 4.170 -0.027 0.000 0.310 4 I C -2.629 173.470 176.117 -0.030 0.000 1.246 4 I CA -1.668 59.612 61.300 -0.033 0.000 0.979 4 I CB 3.144 41.122 38.000 -0.037 0.000 1.267 4 I HN -0.921 7.214 8.210 -0.045 0.048 0.451 5 S N 2.215 117.901 115.700 -0.024 0.000 2.448 5 S HA 0.348 4.950 4.470 -0.021 -0.145 0.279 5 S C 0.842 175.428 174.600 -0.023 0.000 1.195 5 S CA 0.031 58.218 58.200 -0.021 0.000 1.051 5 S CB 0.217 63.407 63.200 -0.016 0.000 0.948 5 S HN 0.199 8.496 8.310 -0.021 0.000 0.493 6 c N 7.830 126.415 118.600 -0.025 0.000 2.440 6 c HA -0.095 4.617 4.570 -0.030 -0.160 0.278 6 c C 2.183 176.262 174.090 -0.018 0.000 1.295 6 c CA 2.444 58.758 56.329 -0.025 0.000 1.738 6 c CB -1.043 41.451 42.510 -0.027 0.000 1.987 6 c HN 0.932 9.018 8.230 -0.024 0.129 0.492 7 V N -2.339 117.566 119.914 -0.015 0.000 3.026 7 V HA -0.332 3.782 4.120 -0.010 0.000 0.265 7 V C 1.052 177.140 176.094 -0.010 0.000 1.121 7 V CA 1.659 63.952 62.300 -0.011 0.000 1.142 7 V CB -1.064 30.753 31.823 -0.010 0.000 0.730 7 V HN -0.458 7.722 8.190 -0.015 0.000 0.503 8 G N 0.275 109.068 108.800 -0.011 0.000 2.739 8 G HA2 -0.290 3.664 3.960 -0.009 0.000 0.216 8 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.216 8 G C 0.423 175.318 174.900 -0.008 0.000 1.298 8 G CA 1.854 46.948 45.100 -0.010 0.000 0.804 8 G HN -0.550 7.669 8.290 -0.014 0.063 0.623 9 S N -2.342 113.353 115.700 -0.008 0.000 4.193 9 S HA 0.184 4.651 4.470 -0.006 0.000 0.211 9 S C -1.921 172.675 174.600 -0.007 0.000 1.162 9 S CA 0.125 58.321 58.200 -0.007 0.000 1.039 9 S CB 0.654 63.851 63.200 -0.005 0.000 1.371 9 S HN 0.290 8.594 8.310 -0.010 0.000 0.550 10 P HA 0.305 4.721 4.420 -0.006 0.000 0.279 10 P C -0.522 176.771 177.300 -0.012 0.000 1.276 10 P CA -0.674 62.422 63.100 -0.008 0.000 0.801 10 P CB 0.728 32.423 31.700 -0.008 0.000 1.127 11 E N -0.569 119.623 120.200 -0.012 0.000 1.999 11 E HA -0.275 4.065 4.350 -0.017 0.000 0.194 11 E C 1.777 178.361 176.600 -0.027 0.000 0.995 11 E CA 3.579 59.968 56.400 -0.017 0.000 0.825 11 E CB 0.093 29.785 29.700 -0.015 0.000 0.777 11 E HN 0.397 8.752 8.360 -0.009 0.000 0.459 12 c N -5.365 113.217 118.600 -0.030 0.000 3.246 12 c HA 0.256 4.799 4.570 -0.045 0.000 0.356 12 c C -1.168 172.898 174.090 -0.041 0.000 2.005 12 c CA 1.763 58.065 56.329 -0.046 0.000 1.822 12 c CB -1.387 41.080 42.510 -0.072 0.000 2.052 12 c HN -0.049 8.167 8.230 -0.023 0.000 0.597 13 P HA 0.158 4.557 4.420 -0.035 0.000 0.216 13 P C -1.126 176.168 177.300 -0.011 0.000 1.150 13 P CA 3.065 66.152 63.100 -0.022 0.000 0.843 13 P CB -2.398 29.301 31.700 -0.002 0.000 0.787 14 P HA 0.125 4.545 4.420 -0.001 0.000 0.245 14 P C -0.418 176.877 177.300 -0.008 0.000 1.212 14 P CA 1.014 64.111 63.100 -0.004 0.000 0.774 14 P CB -0.270 31.429 31.700 -0.002 0.000 0.999 15 K N -1.905 118.487 120.400 -0.014 0.000 2.348 15 K HA 0.051 4.364 4.320 -0.012 0.000 0.194 15 K C 1.757 178.346 176.600 -0.018 0.000 1.052 15 K CA 1.154 57.431 56.287 -0.016 0.000 1.004 15 K CB 0.679 33.167 32.500 -0.020 0.000 0.873 15 K HN -0.153 7.896 8.250 -0.019 0.189 0.523 16 c N -2.527 116.060 118.600 -0.022 0.000 2.435 16 c HA -0.164 4.390 4.570 -0.026 0.000 0.279 16 c C 0.335 174.418 174.090 -0.012 0.000 1.321 16 c CA 1.572 57.887 56.329 -0.023 0.000 1.752 16 c CB -0.570 41.921 42.510 -0.032 0.000 1.959 16 c HN -0.328 7.887 8.230 -0.025 0.000 0.500 17 R N -4.195 116.301 120.500 -0.007 0.000 2.733 17 R HA 0.185 4.523 4.340 -0.003 0.000 0.272 17 R C -1.156 175.144 176.300 -0.000 0.000 1.029 17 R CA -0.800 55.299 56.100 -0.002 0.000 0.888 17 R CB 0.928 31.230 30.300 0.003 0.000 1.251 17 R HN -0.814 7.428 8.270 -0.008 0.023 0.464 18 A N 0.561 123.381 122.820 0.001 0.000 1.877 18 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 18 A C 0.830 178.416 177.584 0.003 0.000 1.186 18 A CA 1.931 53.969 52.037 0.001 0.000 0.620 18 A CB -0.529 18.472 19.000 0.002 0.000 0.822 18 A HN 0.474 8.625 8.150 0.001 0.000 0.443 19 Q N -2.437 117.367 119.800 0.005 0.000 2.482 19 Q HA -0.068 4.275 4.340 0.006 0.000 0.209 19 Q C 0.568 176.574 176.000 0.010 0.000 0.961 19 Q CA -0.585 55.222 55.803 0.008 0.000 0.945 19 Q CB -0.198 28.546 28.738 0.009 0.000 1.012 19 Q HN 0.021 8.294 8.270 0.006 0.000 0.515 20 G N 0.394 109.199 108.800 0.009 0.000 2.750 20 G HA2 -0.372 3.851 3.960 0.005 0.000 0.686 20 G HA3 -0.372 3.595 3.960 0.011 0.000 0.686 20 G C -0.421 174.490 174.900 0.019 0.000 1.395 20 G CA -0.464 44.642 45.100 0.010 0.000 0.918 20 G HN -0.630 7.451 8.290 0.006 0.213 0.594 21 c N 2.656 121.268 118.600 0.019 0.000 2.580 21 c HA -0.165 4.431 4.570 0.044 0.000 0.371 21 c C 1.492 175.618 174.090 0.061 0.000 1.308 21 c CA 0.045 56.396 56.329 0.037 0.000 2.428 21 c CB 1.079 43.602 42.510 0.022 0.000 2.529 21 c HN 0.201 8.320 8.230 0.008 0.116 0.657 22 K N 1.005 121.468 120.400 0.106 0.000 2.025 22 K HA -0.185 4.189 4.320 0.090 0.000 0.207 22 K C 0.413 177.113 176.600 0.166 0.000 1.049 22 K CA 2.304 58.674 56.287 0.138 0.000 0.933 22 K CB 0.394 33.013 32.500 0.199 0.000 0.714 22 K HN 0.451 8.771 8.250 0.118 0.000 0.438 23 N N -5.595 113.235 118.700 0.217 0.000 3.039 23 N HA 0.092 4.905 4.740 0.121 0.000 0.257 23 N C -2.096 173.441 175.510 0.045 0.000 1.497 23 N CA -1.041 52.122 53.050 0.190 0.000 0.861 23 N CB 2.925 41.626 38.487 0.357 0.000 1.479 23 N HN -0.667 7.849 8.380 0.228 0.000 0.547 24 G N -2.600 106.161 108.800 -0.065 0.000 2.608 24 G HA2 0.257 3.805 3.960 -0.851 0.000 0.291 24 G HA3 0.257 4.042 3.960 -0.293 0.000 0.291 24 G C -2.525 172.182 174.900 -0.322 0.000 1.425 24 G CA 0.416 45.282 45.100 -0.391 0.000 0.787 24 G HN -0.068 8.243 8.290 0.036 0.000 0.484 25 K N -0.400 119.733 120.400 -0.444 0.000 2.601 25 K HA 0.471 4.755 4.320 -0.061 0.000 0.249 25 K C -1.767 174.756 176.600 -0.129 0.000 0.966 25 K CA -1.458 54.731 56.287 -0.164 0.000 0.827 25 K CB 2.966 35.468 32.500 0.002 0.000 1.178 25 K HN 0.475 8.336 8.250 -0.648 0.000 0.437 26 c N 9.056 127.616 118.600 -0.066 0.000 2.303 26 c HA 0.842 5.557 4.570 -0.060 -0.182 0.326 26 c C -0.128 173.949 174.090 -0.021 0.000 1.285 26 c CA -1.926 54.374 56.329 -0.048 0.000 1.675 26 c CB -0.127 42.357 42.510 -0.043 0.000 2.289 26 c HN 0.812 9.015 8.230 -0.045 0.000 0.512 27 M N 6.704 126.294 119.600 -0.016 0.000 2.755 27 M HA 0.109 4.590 4.480 0.001 0.000 0.247 27 M C -0.377 175.919 176.300 -0.005 0.000 1.275 27 M CA 0.521 55.819 55.300 -0.004 0.000 1.252 27 M CB 0.481 33.082 32.600 0.001 0.000 1.215 27 M HN 0.311 8.586 8.290 -0.024 0.000 0.527 28 N N -0.568 118.127 118.700 -0.009 0.000 2.549 28 N HA 0.022 4.758 4.740 -0.007 0.000 0.290 28 N C 0.201 175.705 175.510 -0.011 0.000 1.122 28 N CA 0.129 53.175 53.050 -0.008 0.000 0.885 28 N CB 0.327 38.811 38.487 -0.005 0.000 1.455 28 N HN -0.075 8.298 8.380 -0.011 0.000 0.521 29 R N -1.743 118.750 120.500 -0.012 0.000 4.010 29 R HA -0.455 3.877 4.340 -0.013 0.000 0.373 29 R C -1.279 175.010 176.300 -0.019 0.000 1.197 29 R CA 2.008 58.100 56.100 -0.014 0.000 1.293 29 R CB -1.784 28.510 30.300 -0.011 0.000 1.793 29 R HN 0.367 8.631 8.270 -0.010 0.000 0.575 30 K N -3.347 117.039 120.400 -0.023 0.000 2.444 30 K HA 0.986 5.496 4.320 -0.031 -0.209 0.252 30 K C -1.373 175.200 176.600 -0.045 0.000 0.993 30 K CA -2.184 54.084 56.287 -0.031 0.000 0.847 30 K CB 4.224 36.709 32.500 -0.025 0.000 1.340 30 K HN -0.990 7.120 8.250 -0.021 0.127 0.446 31 c N -0.771 117.791 118.600 -0.062 0.000 2.985 31 c HA 0.483 5.164 4.570 -0.101 -0.172 0.314 31 c C -2.262 171.749 174.090 -0.131 0.000 1.215 31 c CA -1.349 54.920 56.329 -0.101 0.000 1.414 31 c CB 3.188 45.634 42.510 -0.106 0.000 1.842 31 c HN 0.299 8.495 8.230 -0.056 0.000 0.477 32 K N 3.681 123.956 120.400 -0.208 0.000 2.185 32 K HA 0.459 4.679 4.320 -0.167 0.000 0.269 32 K C -1.506 174.783 176.600 -0.518 0.000 0.987 32 K CA -1.280 54.845 56.287 -0.269 0.000 0.865 32 K CB 2.679 35.072 32.500 -0.178 0.000 1.090 32 K HN 0.210 8.319 8.250 -0.235 0.000 0.450 33 c N 4.947 123.341 118.600 -0.344 0.000 2.350 33 c HA 0.332 4.752 4.570 -0.422 -0.103 0.348 33 c C -0.341 173.638 174.090 -0.185 0.000 1.260 33 c CA -0.072 56.072 56.329 -0.307 0.000 1.966 33 c CB -0.255 42.177 42.510 -0.130 0.000 2.380 33 c HN 0.542 8.653 8.230 -0.198 0.000 0.535 34 Y N 3.310 123.552 120.300 -0.096 0.000 2.509 34 Y HA 0.275 4.641 4.550 -0.307 0.000 0.341 34 Y C -0.170 175.656 175.900 -0.124 0.000 1.038 34 Y CA -2.647 55.297 58.100 -0.260 0.000 1.089 34 Y CB 2.451 40.651 38.460 -0.433 0.000 1.241 34 Y HN 0.726 8.823 8.280 -0.109 0.118 0.468 35 Y N -4.470 115.936 120.300 0.176 0.000 3.617 35 Y HA -0.452 4.134 4.550 0.060 0.000 0.215 35 Y C -0.748 175.191 175.900 0.064 0.000 1.178 35 Y CA 0.558 58.709 58.100 0.085 0.000 1.517 35 Y CB -2.504 35.996 38.460 0.066 0.000 1.457 35 Y HN 0.443 8.437 8.280 -0.478 0.000 0.615 36 c N 0.000 118.682 118.600 0.136 0.000 2.653 36 c HA 0.000 4.626 4.570 0.094 0.000 0.325 36 c CA 0.000 56.383 56.329 0.090 0.000 1.963 36 c CB 0.000 42.555 42.510 0.075 0.000 2.134 36 c HN 0.000 8.264 8.230 0.096 0.023 0.568