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 1px9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRDScVDKSR cAKYGYYQEc QDccKNAGHN GGTcMFFKcK cA 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 D HA 0.000 4.661 4.640 0.036 0.000 0.175 1 D C 0.000 176.329 176.300 0.049 0.000 2.045 1 D CA 0.000 54.021 54.000 0.035 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 R N -0.342 120.185 120.500 0.045 0.000 3.333 2 R HA -0.341 4.026 4.340 0.045 0.000 0.256 2 R C -0.280 176.055 176.300 0.059 0.000 1.010 2 R CA 0.091 56.225 56.100 0.055 0.000 0.680 2 R CB -1.884 28.460 30.300 0.074 0.000 1.102 2 R HN 0.233 8.524 8.270 0.034 0.000 0.440 3 D N 0.583 121.011 120.400 0.046 0.000 2.116 3 D HA -0.252 4.413 4.640 0.042 0.000 0.193 3 D C 1.230 177.557 176.300 0.046 0.000 0.998 3 D CA 2.667 56.692 54.000 0.041 0.000 0.836 3 D CB 0.137 40.956 40.800 0.033 0.000 0.951 3 D HN -0.005 8.743 8.370 0.039 -0.354 0.449 4 S N -1.250 114.479 115.700 0.047 0.000 2.462 4 S HA -0.256 4.410 4.470 0.056 -0.163 0.243 4 S C 0.171 174.814 174.600 0.072 0.000 1.003 4 S CA 2.949 61.183 58.200 0.056 0.000 0.970 4 S CB -0.104 63.125 63.200 0.049 0.000 0.762 4 S HN 0.505 8.840 8.310 0.042 0.000 0.510 5 c N -3.276 115.367 118.600 0.071 0.000 3.098 5 c HA 0.210 4.837 4.570 0.095 0.000 0.265 5 c C -0.859 173.269 174.090 0.064 0.000 1.572 5 c CA -0.713 55.664 56.329 0.081 0.000 1.788 5 c CB -0.819 41.742 42.510 0.085 0.000 2.982 5 c HN -0.324 7.744 8.230 0.065 0.201 0.532 6 V N 0.097 120.040 119.914 0.049 0.000 3.658 6 V HA 0.247 4.365 4.120 -0.004 0.000 0.197 6 V C 0.450 176.557 176.094 0.021 0.000 1.295 6 V CA 1.217 63.530 62.300 0.022 0.000 1.298 6 V CB 2.471 34.310 31.823 0.028 0.000 1.347 6 V HN -0.273 7.844 8.190 0.053 0.105 0.548 7 D N 0.222 120.640 120.400 0.030 0.000 2.566 7 D HA 0.078 4.734 4.640 0.028 0.000 0.253 7 D C 1.141 177.461 176.300 0.033 0.000 0.992 7 D CA 2.443 56.460 54.000 0.030 0.000 0.940 7 D CB 1.368 42.185 40.800 0.028 0.000 1.095 7 D HN -0.222 8.169 8.370 0.034 0.000 0.480 8 K N 0.426 120.848 120.400 0.036 0.000 3.277 8 K HA 0.088 4.426 4.320 0.031 0.000 0.280 8 K C -0.658 175.975 176.600 0.055 0.000 1.182 8 K CA -1.211 55.099 56.287 0.038 0.000 1.219 8 K CB -2.583 29.937 32.500 0.035 0.000 1.373 8 K HN -0.158 8.114 8.250 0.037 0.000 0.392 9 S N -3.382 112.352 115.700 0.056 0.000 2.575 9 S HA 0.150 4.889 4.470 0.141 -0.184 0.237 9 S C -0.576 174.058 174.600 0.056 0.000 0.975 9 S CA -0.847 57.411 58.200 0.097 0.000 0.960 9 S CB 0.797 64.048 63.200 0.086 0.000 0.822 9 S HN -0.342 7.893 8.310 0.040 0.099 0.472 10 R N -4.064 116.420 120.500 -0.027 0.000 3.627 10 R HA -0.337 3.951 4.340 -0.087 0.000 0.281 10 R C -1.052 174.918 176.300 -0.549 0.000 1.140 10 R CA 0.930 56.931 56.100 -0.164 0.000 0.761 10 R CB -2.266 28.033 30.300 -0.001 0.000 1.181 10 R HN 0.153 8.352 8.270 0.013 0.079 0.472 11 c N -4.116 114.239 118.600 -0.407 0.000 2.484 11 c HA 0.109 4.188 4.570 -0.819 0.000 0.409 11 c C -0.067 173.811 174.090 -0.353 0.000 1.434 11 c CA -1.184 54.848 56.329 -0.496 0.000 1.913 11 c CB 2.306 44.631 42.510 -0.308 0.000 2.028 11 c HN -0.066 8.013 8.230 -0.199 0.032 0.516 12 A N 0.033 122.540 122.820 -0.522 0.000 2.309 12 A HA 0.260 3.809 4.320 -1.284 0.000 0.317 12 A C -0.673 176.185 177.584 -1.210 0.000 1.134 12 A CA -1.163 50.301 52.037 -0.955 0.000 0.866 12 A CB 2.133 20.732 19.000 -0.670 0.000 1.329 12 A HN -0.052 7.822 8.150 -0.460 0.000 0.477 13 K N -2.556 116.742 120.400 -1.836 0.000 2.117 13 K HA -0.291 3.790 4.320 -0.773 -0.225 0.215 13 K C -1.269 174.999 176.600 -0.555 0.000 1.053 13 K CA 2.358 58.005 56.287 -1.067 0.000 0.935 13 K CB -0.243 31.712 32.500 -0.909 0.000 0.719 13 K HN 0.296 7.120 8.250 -2.378 0.000 0.460 14 Y N -7.118 113.010 120.300 -0.286 0.000 2.592 14 Y HA 0.451 4.959 4.550 -0.192 -0.074 0.334 14 Y C -1.056 174.741 175.900 -0.172 0.000 1.136 14 Y CA -1.755 56.238 58.100 -0.177 0.000 1.042 14 Y CB 2.208 40.622 38.460 -0.076 0.000 1.325 14 Y HN -0.839 6.852 8.280 -0.981 0.001 0.457 15 G N 0.656 109.500 108.800 0.072 0.000 2.441 15 G HA2 -0.004 4.055 3.960 0.165 0.000 0.222 15 G HA3 -0.004 3.875 3.960 -0.136 0.000 0.222 15 G C -3.211 171.755 174.900 0.111 0.000 1.254 15 G CA 0.451 45.574 45.100 0.039 0.000 0.959 15 G HN -0.157 8.176 8.290 0.072 0.000 0.474 16 Y N -4.009 116.309 120.300 0.031 0.000 2.625 16 Y HA 0.350 4.936 4.550 0.059 0.000 0.338 16 Y C -2.776 173.220 175.900 0.160 0.000 1.123 16 Y CA -1.838 56.302 58.100 0.067 0.000 1.046 16 Y CB 2.710 41.197 38.460 0.046 0.000 1.299 16 Y HN -0.320 7.682 8.280 -0.463 0.000 0.464 17 Y N 0.718 121.069 120.300 0.085 0.000 2.262 17 Y HA 0.102 4.622 4.550 -0.051 0.000 0.317 17 Y C -0.478 175.466 175.900 0.074 0.000 1.230 17 Y CA -0.075 58.029 58.100 0.007 0.000 1.166 17 Y CB 2.701 41.131 38.460 -0.049 0.000 1.254 17 Y HN 0.155 8.651 8.280 0.361 0.000 0.405 18 Q N 6.961 126.685 119.800 -0.127 0.000 2.170 18 Q HA -0.368 3.965 4.340 -0.012 0.000 0.203 18 Q C 1.466 177.320 176.000 -0.243 0.000 0.976 18 Q CA 3.240 58.967 55.803 -0.126 0.000 0.858 18 Q CB 0.018 28.709 28.738 -0.080 0.000 0.907 18 Q HN 0.546 8.772 8.270 -0.074 0.000 0.433 19 E N -0.584 119.285 120.200 -0.553 0.000 2.005 19 E HA -0.308 3.884 4.350 -0.264 0.000 0.198 19 E C 1.769 178.270 176.600 -0.165 0.000 1.010 19 E CA 3.369 59.522 56.400 -0.411 0.000 0.825 19 E CB -0.427 28.890 29.700 -0.638 0.000 0.769 19 E HN 0.408 8.120 8.360 -1.037 0.026 0.456 20 c N -2.068 116.491 118.600 -0.068 0.000 2.413 20 c HA -0.290 4.319 4.570 0.066 0.000 0.276 20 c C 2.174 176.292 174.090 0.045 0.000 1.248 20 c CA 1.794 58.162 56.329 0.066 0.000 1.742 20 c CB -2.242 40.370 42.510 0.170 0.000 2.017 20 c HN 0.243 8.404 8.230 -0.116 0.000 0.481 21 Q N 3.045 122.864 119.800 0.031 0.000 1.998 21 Q HA -0.490 3.978 4.340 0.048 -0.099 0.209 21 Q C 1.862 177.873 176.000 0.019 0.000 1.002 21 Q CA 3.285 59.107 55.803 0.032 0.000 0.858 21 Q CB -0.781 27.976 28.738 0.032 0.000 0.932 21 Q HN -0.166 8.116 8.270 0.020 0.000 0.416 22 D N -0.957 119.437 120.400 -0.009 0.000 2.144 22 D HA -0.263 4.375 4.640 -0.002 0.000 0.200 22 D C 1.814 178.116 176.300 0.003 0.000 0.978 22 D CA 4.048 58.042 54.000 -0.009 0.000 0.833 22 D CB 0.235 41.017 40.800 -0.029 0.000 0.961 22 D HN -0.400 7.949 8.370 -0.036 0.000 0.470 23 c N -0.232 118.373 118.600 0.008 0.000 2.398 23 c HA -0.438 4.141 4.570 0.015 0.000 0.276 23 c C 1.698 175.821 174.090 0.055 0.000 1.222 23 c CA 3.330 59.676 56.329 0.027 0.000 1.746 23 c CB -1.843 40.690 42.510 0.038 0.000 2.039 23 c HN -0.169 8.057 8.230 -0.006 0.000 0.470 24 c N 0.102 118.754 118.600 0.088 0.000 2.450 24 c HA -0.298 4.418 4.570 0.244 0.000 0.279 24 c C 2.436 176.583 174.090 0.095 0.000 1.335 24 c CA 3.583 60.007 56.329 0.159 0.000 1.749 24 c CB -1.636 40.975 42.510 0.169 0.000 1.963 24 c HN 0.284 8.477 8.230 0.071 0.079 0.501 25 K N 0.202 120.631 120.400 0.049 0.000 2.009 25 K HA -0.404 4.052 4.320 0.027 -0.119 0.210 25 K C 2.265 178.866 176.600 0.001 0.000 1.049 25 K CA 3.387 59.687 56.287 0.022 0.000 0.929 25 K CB -0.442 32.064 32.500 0.010 0.000 0.714 25 K HN -0.212 7.973 8.250 0.042 0.090 0.440 26 N N -1.574 117.124 118.700 -0.003 0.000 2.106 26 N HA -0.251 4.478 4.740 -0.018 0.000 0.188 26 N C 2.051 177.534 175.510 -0.044 0.000 1.029 26 N CA 2.600 55.640 53.050 -0.017 0.000 0.848 26 N CB 0.133 38.614 38.487 -0.010 0.000 1.007 26 N HN -0.697 7.688 8.380 0.008 0.000 0.423 27 A N -2.608 120.177 122.820 -0.058 0.000 1.986 27 A HA -0.264 3.975 4.320 -0.135 0.000 0.220 27 A C 0.377 177.816 177.584 -0.242 0.000 1.171 27 A CA 1.557 53.496 52.037 -0.163 0.000 0.640 27 A CB 0.141 19.023 19.000 -0.197 0.000 0.811 27 A HN -0.117 8.023 8.150 -0.016 0.000 0.451 28 G N -4.436 104.274 108.800 -0.150 0.000 2.157 28 G HA2 -0.296 3.730 3.960 -0.049 0.000 0.239 28 G HA3 -0.296 3.598 3.960 -0.110 0.000 0.239 28 G C 0.533 175.381 174.900 -0.086 0.000 0.982 28 G CA 0.393 45.430 45.100 -0.105 0.000 0.650 28 G HN -0.531 7.576 8.290 -0.080 0.135 0.527 29 H N -1.281 117.791 119.070 0.003 0.000 2.253 29 H HA -0.188 4.459 4.556 0.004 -0.089 0.296 29 H C 0.746 176.076 175.328 0.002 0.000 1.067 29 H CA 2.345 58.395 56.048 0.004 0.000 1.245 29 H CB 0.381 30.146 29.762 0.006 0.000 1.364 29 H HN -0.255 7.874 8.280 -0.167 0.050 0.494 30 N N -4.270 114.519 118.700 0.149 0.000 2.509 30 N HA -0.126 4.644 4.740 0.050 0.000 0.288 30 N C -2.214 173.334 175.510 0.063 0.000 0.940 30 N CA 1.173 54.266 53.050 0.073 0.000 1.566 30 N CB 0.453 38.972 38.487 0.053 0.000 2.164 30 N HN -0.527 7.968 8.380 0.192 0.000 1.294 31 G N -2.299 106.542 108.800 0.067 0.000 2.489 31 G HA2 0.084 4.246 3.960 0.057 0.000 0.305 31 G HA3 0.084 4.065 3.960 0.035 0.000 0.305 31 G C -3.073 171.850 174.900 0.039 0.000 1.311 31 G CA -0.735 44.395 45.100 0.050 0.000 0.813 31 G HN -0.444 7.891 8.290 0.074 0.000 0.480 32 G N -2.664 106.160 108.800 0.040 0.000 2.537 32 G HA2 0.853 4.967 3.960 0.006 0.000 0.308 32 G HA3 0.853 4.847 3.960 0.056 0.000 0.308 32 G C -1.321 173.609 174.900 0.050 0.000 1.237 32 G CA -1.089 44.033 45.100 0.037 0.000 0.968 32 G HN 0.178 8.496 8.290 0.046 0.000 0.481 33 T N 1.443 116.017 114.554 0.032 0.000 2.982 33 T HA 0.286 4.693 4.350 0.095 0.000 0.321 33 T C -1.327 173.369 174.700 -0.007 0.000 1.229 33 T CA -0.562 61.560 62.100 0.037 0.000 1.044 33 T CB 3.782 72.654 68.868 0.007 0.000 1.184 33 T HN 0.151 8.395 8.240 0.006 0.000 0.477 34 c N 5.347 123.942 118.600 -0.009 0.000 2.452 34 c HA 0.685 5.377 4.570 -0.096 -0.179 0.379 34 c C -0.341 173.674 174.090 -0.126 0.000 1.275 34 c CA -0.665 55.611 56.329 -0.088 0.000 2.056 34 c CB -0.736 41.685 42.510 -0.149 0.000 2.506 34 c HN 0.527 8.672 8.230 0.041 0.109 0.560 35 M N 0.321 119.799 119.600 -0.204 0.000 2.781 35 M HA 0.231 4.818 4.480 -0.184 -0.218 0.242 35 M C -1.780 174.269 176.300 -0.419 0.000 0.828 35 M CA 0.414 55.513 55.300 -0.335 0.000 0.850 35 M CB 0.797 33.083 32.600 -0.523 0.000 1.708 35 M HN 0.744 8.927 8.290 -0.179 0.000 0.597 36 F N -0.963 119.011 119.950 0.040 0.000 2.727 36 F HA 0.331 5.042 4.527 0.048 -0.156 0.302 36 F C -0.318 175.538 175.800 0.093 0.000 1.097 36 F CA 0.348 58.383 58.000 0.059 0.000 1.330 36 F CB 0.968 40.020 39.000 0.086 0.000 1.084 36 F HN 0.168 8.484 8.300 0.026 0.000 0.578 37 F N -2.364 117.628 119.950 0.070 0.000 2.429 37 F HA 0.119 4.752 4.527 -0.061 -0.143 0.358 37 F C -1.671 174.095 175.800 -0.057 0.000 1.341 37 F CA 0.080 58.068 58.000 -0.020 0.000 1.012 37 F CB 0.932 39.921 39.000 -0.017 0.000 1.483 37 F HN -0.401 7.950 8.300 0.168 0.049 0.491 38 K N -1.961 118.462 120.400 0.040 0.000 2.555 38 K HA 0.269 4.593 4.320 0.007 0.000 0.279 38 K C -2.860 173.705 176.600 -0.058 0.000 0.986 38 K CA -1.444 54.846 56.287 0.004 0.000 0.880 38 K CB 4.739 37.260 32.500 0.034 0.000 1.474 38 K HN -0.533 7.705 8.250 -0.021 0.000 0.433 39 c N 1.887 120.467 118.600 -0.034 0.000 2.347 39 c HA 0.420 5.125 4.570 -0.035 -0.156 0.353 39 c C -0.722 173.355 174.090 -0.021 0.000 1.273 39 c CA -1.195 55.128 56.329 -0.010 0.000 1.861 39 c CB -0.330 42.229 42.510 0.081 0.000 2.420 39 c HN 0.560 8.783 8.230 -0.012 0.000 0.542 40 K N 7.878 128.245 120.400 -0.055 0.000 2.267 40 K HA 0.471 4.740 4.320 -0.085 0.000 0.246 40 K C -1.553 174.989 176.600 -0.097 0.000 0.954 40 K CA -2.075 54.161 56.287 -0.085 0.000 0.824 40 K CB 3.005 35.442 32.500 -0.104 0.000 1.167 40 K HN 0.762 8.974 8.250 -0.063 0.000 0.431 41 c N -1.157 117.340 118.600 -0.171 0.000 3.028 41 c HA 0.759 5.376 4.570 -0.098 -0.105 0.338 41 c C -0.029 173.917 174.090 -0.241 0.000 1.366 41 c CA -2.025 54.186 56.329 -0.197 0.000 1.610 41 c CB 3.265 45.625 42.510 -0.251 0.000 2.063 41 c HN 0.267 8.365 8.230 -0.221 0.000 0.463 42 A N 0.000 122.737 122.820 -0.138 0.000 2.254 42 A HA 0.000 4.291 4.320 -0.048 0.000 0.244 42 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 42 A CB 0.000 19.022 19.000 0.037 0.000 0.831 42 A HN 0.000 8.115 8.150 -0.058 0.000 0.486