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 2a28_1_D DATA FIRST_RESID 1 DATA SEQUENCE GAMEAIYAYE AQGDDEISID PGDIITVIRG DDGSGWTYGE CDGLKGLFPT DATA SEQUENCE SYCK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.920 174.900 0.034 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 A N 0.188 123.026 122.820 0.030 0.000 2.515 2 A HA 0.945 5.266 4.320 0.001 0.000 0.296 2 A C -0.524 177.080 177.584 0.034 0.000 1.094 2 A CA -0.637 51.413 52.037 0.022 0.000 0.718 2 A CB 1.682 20.681 19.000 -0.002 0.000 1.307 2 A HN 0.790 nan 8.150 nan 0.000 0.408 3 M N 0.458 120.074 119.600 0.027 0.000 2.690 3 M HA 0.518 4.998 4.480 0.001 0.000 0.302 3 M C -0.581 175.707 176.300 -0.021 0.000 1.234 3 M CA -0.376 54.945 55.300 0.036 0.000 0.853 3 M CB 2.394 35.070 32.600 0.127 0.000 1.748 3 M HN 0.834 nan 8.290 nan 0.000 0.469 4 E N 0.907 121.104 120.200 -0.006 0.000 2.199 4 E HA 0.637 4.988 4.350 0.001 0.000 0.265 4 E C -1.392 175.202 176.600 -0.010 0.000 0.882 4 E CA -0.614 55.770 56.400 -0.027 0.000 0.759 4 E CB 1.885 31.571 29.700 -0.023 0.000 1.148 4 E HN 0.768 nan 8.360 nan 0.000 0.412 5 A N 4.311 127.118 122.820 -0.023 0.000 2.425 5 A HA 0.305 4.626 4.320 0.001 0.000 0.249 5 A C 0.796 178.372 177.584 -0.013 0.000 1.084 5 A CA -0.203 51.849 52.037 0.025 0.000 0.781 5 A CB -0.075 18.945 19.000 0.033 0.000 1.019 5 A HN 0.762 nan 8.150 nan 0.000 0.490 6 I N -2.225 118.331 120.570 -0.024 0.000 4.288 6 I HA 0.433 4.604 4.170 0.001 0.000 0.331 6 I C -0.684 175.147 176.117 -0.477 0.000 1.322 6 I CA -0.253 60.905 61.300 -0.236 0.000 1.149 6 I CB 0.165 37.998 38.000 -0.279 0.000 1.112 6 I HN 0.452 nan 8.210 nan 0.000 0.403 7 Y N 1.699 122.028 120.300 0.049 0.000 2.553 7 Y HA 0.754 5.305 4.550 0.002 0.000 0.347 7 Y C 0.162 176.196 175.900 0.223 0.000 1.019 7 Y CA -1.301 56.828 58.100 0.048 0.000 1.032 7 Y CB 1.744 40.093 38.460 -0.184 0.000 1.284 7 Y HN 0.005 nan 8.280 nan 0.000 0.466 8 A N 1.891 124.938 122.820 0.379 0.000 2.401 8 A HA 0.461 4.782 4.320 0.001 0.000 0.259 8 A C -1.736 176.148 177.584 0.500 0.000 1.103 8 A CA -0.073 52.162 52.037 0.330 0.000 0.789 8 A CB -0.125 18.994 19.000 0.199 0.000 1.035 8 A HN 0.640 nan 8.150 nan 0.000 0.491 9 Y N 0.820 121.264 120.300 0.240 0.000 2.406 9 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 9 Y C -0.358 175.593 175.900 0.085 0.000 0.975 9 Y CA -0.770 57.403 58.100 0.121 0.000 1.056 9 Y CB 1.695 40.060 38.460 -0.159 0.000 1.210 9 Y HN 0.767 nan 8.280 nan 0.000 0.448 10 E N 4.449 124.235 120.200 -0.689 0.000 2.134 10 E HA 0.663 5.014 4.350 0.001 0.000 0.278 10 E C -0.719 175.387 176.600 -0.824 0.000 0.959 10 E CA -0.757 55.338 56.400 -0.509 0.000 0.783 10 E CB 0.989 30.531 29.700 -0.263 0.000 1.095 10 E HN 0.855 nan 8.360 nan 0.000 0.399 11 A N 3.843 126.442 122.820 -0.368 0.000 2.561 11 A HA -0.041 4.280 4.320 0.001 0.000 0.234 11 A C 0.478 178.008 177.584 -0.090 0.000 1.055 11 A CA 0.220 52.191 52.037 -0.112 0.000 0.756 11 A CB 0.376 19.399 19.000 0.038 0.000 0.986 11 A HN 0.733 nan 8.150 nan 0.000 0.505 12 Q N 0.376 120.195 119.800 0.031 0.000 2.189 12 Q HA 0.274 4.615 4.340 0.001 0.000 0.223 12 Q C 0.518 176.527 176.000 0.016 0.000 0.828 12 Q CA 0.876 56.695 55.803 0.027 0.000 0.967 12 Q CB 1.106 29.905 28.738 0.101 0.000 1.139 12 Q HN 1.021 nan 8.270 nan 0.000 0.497 13 G N -0.589 108.220 108.800 0.015 0.000 2.559 13 G HA2 0.234 4.194 3.960 0.001 0.000 0.291 13 G HA3 0.234 4.194 3.960 0.001 0.000 0.291 13 G C -0.699 174.205 174.900 0.006 0.000 1.424 13 G CA -0.555 44.541 45.100 -0.005 0.000 0.786 13 G HN -0.219 nan 8.290 nan 0.000 0.485 14 D N -0.243 120.157 120.400 0.000 0.000 2.348 14 D HA -0.005 4.635 4.640 0.001 0.000 0.216 14 D C 0.860 177.175 176.300 0.024 0.000 0.970 14 D CA 0.648 54.656 54.000 0.014 0.000 0.889 14 D CB 0.422 41.227 40.800 0.008 0.000 0.912 14 D HN 0.295 nan 8.370 nan 0.000 0.524 15 D N 0.540 120.940 120.400 0.001 0.000 2.340 15 D HA 0.057 4.698 4.640 0.001 0.000 0.220 15 D C 0.281 176.613 176.300 0.052 0.000 1.039 15 D CA 0.282 54.290 54.000 0.013 0.000 0.866 15 D CB 0.481 41.249 40.800 -0.054 0.000 0.913 15 D HN 0.325 nan 8.370 nan 0.000 0.523 16 E N 0.047 120.288 120.200 0.068 0.000 2.235 16 E HA 0.518 4.869 4.350 0.001 0.000 0.265 16 E C 0.033 176.747 176.600 0.189 0.000 0.940 16 E CA -0.847 55.650 56.400 0.162 0.000 0.819 16 E CB 2.415 32.242 29.700 0.213 0.000 1.206 16 E HN 0.053 nan 8.360 nan 0.000 0.409 17 I N -1.983 118.743 120.570 0.260 0.000 2.562 17 I HA 0.502 4.673 4.170 0.001 0.000 0.301 17 I C -0.244 176.021 176.117 0.248 0.000 1.003 17 I CA -0.878 60.538 61.300 0.194 0.000 1.127 17 I CB 1.979 40.060 38.000 0.135 0.000 1.304 17 I HN 0.176 nan 8.210 nan 0.000 0.446 18 S N 5.669 121.450 115.700 0.134 0.000 2.584 18 S HA 0.662 5.132 4.470 0.001 0.000 0.273 18 S C -0.090 174.569 174.600 0.098 0.000 1.311 18 S CA -0.549 57.714 58.200 0.105 0.000 1.034 18 S CB 0.815 64.028 63.200 0.022 0.000 0.939 18 S HN 0.618 nan 8.310 nan 0.000 0.513 19 I N -0.794 119.855 120.570 0.131 0.000 2.769 19 I HA 0.692 4.863 4.170 0.001 0.000 0.298 19 I C -1.449 174.732 176.117 0.107 0.000 1.128 19 I CA -0.939 60.412 61.300 0.083 0.000 1.031 19 I CB 2.377 40.414 38.000 0.062 0.000 1.235 19 I HN 0.281 nan 8.210 nan 0.000 0.423 20 D N 3.821 124.259 120.400 0.063 0.000 2.433 20 D HA 0.453 5.094 4.640 0.001 0.000 0.236 20 D C -2.731 173.594 176.300 0.041 0.000 1.026 20 D CA -1.253 52.785 54.000 0.063 0.000 0.884 20 D CB 2.347 43.167 40.800 0.033 0.000 1.384 20 D HN 0.309 nan 8.370 nan 0.000 0.477 21 P HA 0.065 nan 4.420 nan 0.000 0.261 21 P C 0.879 178.163 177.300 -0.026 0.000 1.173 21 P CA 1.006 64.095 63.100 -0.018 0.000 0.760 21 P CB 0.416 32.087 31.700 -0.048 0.000 0.783 22 G N 1.987 110.764 108.800 -0.038 0.000 2.225 22 G HA2 -0.216 3.745 3.960 0.001 0.000 0.254 22 G HA3 -0.216 3.745 3.960 0.001 0.000 0.254 22 G C 0.063 174.941 174.900 -0.037 0.000 0.988 22 G CA -0.215 44.862 45.100 -0.037 0.000 0.625 22 G HN 0.500 nan 8.290 nan 0.000 0.527 23 D N 1.001 121.378 120.400 -0.038 0.000 2.443 23 D HA 0.363 5.004 4.640 0.001 0.000 0.239 23 D C 0.943 177.198 176.300 -0.076 0.000 1.136 23 D CA 0.210 54.177 54.000 -0.055 0.000 0.879 23 D CB 0.579 41.341 40.800 -0.064 0.000 1.195 23 D HN 0.171 nan 8.370 nan 0.000 0.443 24 I N 3.198 123.720 120.570 -0.079 0.000 2.336 24 I HA 0.310 4.481 4.170 0.001 0.000 0.292 24 I C 0.213 176.252 176.117 -0.130 0.000 0.991 24 I CA -0.555 60.693 61.300 -0.087 0.000 1.227 24 I CB 0.789 38.755 38.000 -0.057 0.000 1.366 24 I HN 0.162 nan 8.210 nan 0.000 0.466 25 I N 4.860 125.325 120.570 -0.174 0.000 2.418 25 I HA 0.230 4.401 4.170 0.001 0.000 0.287 25 I C 0.394 176.437 176.117 -0.122 0.000 1.008 25 I CA -0.353 60.800 61.300 -0.246 0.000 1.104 25 I CB 1.771 39.402 38.000 -0.615 0.000 1.264 25 I HN 0.419 nan 8.210 nan 0.000 0.438 26 T N 5.423 119.928 114.554 -0.082 0.000 2.834 26 T HA 0.215 4.566 4.350 0.001 0.000 0.298 26 T C 0.263 174.977 174.700 0.023 0.000 0.966 26 T CA -0.284 61.801 62.100 -0.024 0.000 1.141 26 T CB 0.593 69.443 68.868 -0.030 0.000 0.905 26 T HN 0.222 nan 8.240 nan 0.000 0.535 27 V N 5.810 125.767 119.914 0.072 0.000 2.488 27 V HA 0.186 4.307 4.120 0.001 0.000 0.277 27 V C 1.139 177.284 176.094 0.086 0.000 1.046 27 V CA 0.121 62.498 62.300 0.129 0.000 0.986 27 V CB 0.682 32.585 31.823 0.133 0.000 0.989 27 V HN 0.860 nan 8.190 nan 0.000 0.475 28 I N 3.422 124.048 120.570 0.094 0.000 3.039 28 I HA 0.255 4.426 4.170 0.001 0.000 0.270 28 I C 1.139 177.364 176.117 0.181 0.000 1.150 28 I CA 0.395 61.770 61.300 0.124 0.000 1.448 28 I CB 0.319 38.386 38.000 0.113 0.000 1.197 28 I HN 0.478 nan 8.210 nan 0.000 0.450 29 R N 1.315 121.950 120.500 0.225 0.000 2.502 29 R HA 0.429 4.770 4.340 0.001 0.000 0.298 29 R C -0.496 175.873 176.300 0.115 0.000 1.018 29 R CA -0.439 55.759 56.100 0.164 0.000 0.899 29 R CB 1.592 31.995 30.300 0.171 0.000 1.181 29 R HN 0.136 nan 8.270 nan 0.000 0.444 30 G N 1.983 110.825 108.800 0.069 0.000 2.569 30 G HA2 -0.033 3.928 3.960 0.001 0.000 0.249 30 G HA3 -0.033 3.928 3.960 0.001 0.000 0.249 30 G C -0.345 174.563 174.900 0.014 0.000 1.216 30 G CA -0.313 44.809 45.100 0.036 0.000 0.845 30 G HN 0.680 nan 8.290 nan 0.000 0.568 31 D N 0.148 120.538 120.400 -0.017 0.000 2.493 31 D HA -0.029 4.612 4.640 0.001 0.000 0.240 31 D C 0.844 177.143 176.300 -0.001 0.000 1.142 31 D CA -0.129 53.858 54.000 -0.023 0.000 0.872 31 D CB 1.078 41.843 40.800 -0.060 0.000 1.173 31 D HN 0.409 nan 8.370 nan 0.000 0.467 32 D N 2.156 122.563 120.400 0.011 0.000 2.349 32 D HA 0.167 4.808 4.640 0.001 0.000 0.214 32 D C 1.322 177.628 176.300 0.011 0.000 1.063 32 D CA 0.383 54.389 54.000 0.011 0.000 0.847 32 D CB 0.274 41.081 40.800 0.012 0.000 0.933 32 D HN 0.568 nan 8.370 nan 0.000 0.513 33 G N 0.129 108.935 108.800 0.009 0.000 2.284 33 G HA2 -0.298 3.662 3.960 0.001 0.000 0.201 33 G HA3 -0.298 3.662 3.960 0.001 0.000 0.201 33 G C 1.192 176.104 174.900 0.021 0.000 0.998 33 G CA 0.433 45.537 45.100 0.007 0.000 0.651 33 G HN 0.545 nan 8.290 nan 0.000 0.489 34 S N 0.345 116.077 115.700 0.053 0.000 2.481 34 S HA 0.370 4.840 4.470 0.001 0.000 0.231 34 S C 2.296 176.972 174.600 0.127 0.000 0.996 34 S CA 1.775 60.048 58.200 0.122 0.000 0.942 34 S CB -0.005 63.309 63.200 0.190 0.000 0.768 34 S HN 2.415 nan 8.310 nan 0.000 0.520 35 G N -0.599 108.191 108.800 -0.016 0.000 2.175 35 G HA2 -0.218 3.743 3.960 0.001 0.000 0.244 35 G HA3 -0.218 3.743 3.960 0.001 0.000 0.244 35 G C -0.356 174.205 174.900 -0.565 0.000 0.982 35 G CA -0.056 44.890 45.100 -0.258 0.000 0.641 35 G HN 0.512 nan 8.290 nan 0.000 0.527 36 W N 0.308 121.503 121.300 -0.176 0.000 2.702 36 W HA 0.690 5.350 4.660 0.000 0.000 0.331 36 W C 0.132 176.467 176.519 -0.307 0.000 1.049 36 W CA -0.640 56.549 57.345 -0.261 0.000 1.230 36 W CB 1.831 31.182 29.460 -0.182 0.000 1.408 36 W HN 0.081 nan 8.180 nan 0.000 0.492 37 T N 2.277 116.606 114.554 -0.375 0.000 2.855 37 T HA 0.253 4.604 4.350 0.001 0.000 0.281 37 T C -1.562 172.983 174.700 -0.257 0.000 1.007 37 T CA -0.462 61.378 62.100 -0.433 0.000 1.009 37 T CB 0.928 69.316 68.868 -0.799 0.000 0.983 37 T HN 0.191 nan 8.240 nan 0.000 0.455 38 Y N 1.761 122.017 120.300 -0.073 0.000 2.326 38 Y HA 0.646 5.196 4.550 0.001 0.000 0.337 38 Y C 0.308 176.335 175.900 0.211 0.000 1.023 38 Y CA -0.151 57.996 58.100 0.078 0.000 1.143 38 Y CB 0.527 39.017 38.460 0.051 0.000 1.183 38 Y HN 0.846 nan 8.280 nan 0.000 0.485 39 G N 4.109 112.785 108.800 -0.207 0.000 2.634 39 G HA2 0.371 4.332 3.960 0.001 0.000 0.309 39 G HA3 0.371 4.332 3.960 0.001 0.000 0.309 39 G C -1.897 172.844 174.900 -0.264 0.000 1.299 39 G CA -0.968 44.049 45.100 -0.139 0.000 0.798 39 G HN 0.521 nan 8.290 nan 0.000 0.490 40 E N -1.231 118.875 120.200 -0.157 0.000 2.241 40 E HA 0.497 4.847 4.350 0.001 0.000 0.263 40 E C -1.540 174.984 176.600 -0.127 0.000 0.882 40 E CA -0.671 55.647 56.400 -0.137 0.000 0.769 40 E CB 1.923 31.560 29.700 -0.105 0.000 1.185 40 E HN 0.592 nan 8.360 nan 0.000 0.415 41 C N 4.917 124.146 119.300 -0.119 0.000 2.322 41 C HA 0.361 4.822 4.460 0.001 0.000 0.324 41 C C -0.067 174.881 174.990 -0.071 0.000 1.249 41 C CA -0.167 58.780 59.018 -0.119 0.000 1.453 41 C CB -0.204 27.441 27.740 -0.159 0.000 2.145 41 C HN 1.056 nan 8.230 nan 0.000 0.466 42 D N 3.613 123.978 120.400 -0.059 0.000 2.686 42 D HA -0.114 4.526 4.640 0.001 0.000 0.235 42 D C 1.165 177.447 176.300 -0.029 0.000 1.160 42 D CA 2.467 56.444 54.000 -0.038 0.000 0.645 42 D CB -1.020 39.759 40.800 -0.034 0.000 1.039 42 D HN 1.878 nan 8.370 nan 0.000 0.423 43 G N -1.473 107.309 108.800 -0.030 0.000 2.176 43 G HA2 -0.272 3.689 3.960 0.001 0.000 0.253 43 G HA3 -0.272 3.689 3.960 0.001 0.000 0.253 43 G C 0.292 175.182 174.900 -0.016 0.000 0.979 43 G CA 0.295 45.383 45.100 -0.020 0.000 0.641 43 G HN 0.578 nan 8.290 nan 0.000 0.530 44 L N 0.343 121.553 121.223 -0.022 0.000 2.322 44 L HA 0.585 4.926 4.340 0.001 0.000 0.281 44 L C 0.262 177.117 176.870 -0.024 0.000 1.014 44 L CA -0.868 53.967 54.840 -0.010 0.000 0.815 44 L CB 1.832 43.891 42.059 0.000 0.000 1.247 44 L HN -0.021 nan 8.230 nan 0.000 0.421 45 K N 1.719 122.113 120.400 -0.011 0.000 2.138 45 K HA 0.835 5.156 4.320 0.001 0.000 0.263 45 K C -0.056 176.563 176.600 0.033 0.000 0.965 45 K CA -0.461 55.793 56.287 -0.056 0.000 0.868 45 K CB 2.237 34.727 32.500 -0.016 0.000 1.083 45 K HN 0.821 nan 8.250 nan 0.000 0.443 46 G N 1.279 110.072 108.800 -0.011 0.000 2.317 46 G HA2 0.163 4.124 3.960 0.001 0.000 0.293 46 G HA3 0.163 4.124 3.960 0.001 0.000 0.293 46 G C -1.701 173.386 174.900 0.312 0.000 1.287 46 G CA -1.059 44.180 45.100 0.231 0.000 0.850 46 G HN 0.377 nan 8.290 nan 0.000 0.515 47 L N 0.596 122.027 121.223 0.346 0.000 2.371 47 L HA 0.697 5.038 4.340 0.001 0.000 0.272 47 L C -0.064 177.107 176.870 0.502 0.000 1.124 47 L CA -0.491 54.556 54.840 0.346 0.000 0.816 47 L CB 0.709 42.846 42.059 0.131 0.000 1.129 47 L HN 0.619 nan 8.230 nan 0.000 0.448 48 F N 1.831 121.996 119.950 0.359 0.000 2.599 48 F HA 0.696 5.224 4.527 0.001 0.000 0.311 48 F C -2.812 172.892 175.800 -0.162 0.000 1.076 48 F CA -2.925 55.173 58.000 0.164 0.000 0.937 48 F CB 1.079 40.114 39.000 0.058 0.000 1.282 48 F HN 0.147 nan 8.300 nan 0.000 0.460 49 P HA 0.127 nan 4.420 nan 0.000 0.276 49 P C 0.279 177.326 177.300 -0.422 0.000 1.253 49 P CA -0.053 62.408 63.100 -1.065 0.000 0.766 49 P CB 1.498 32.288 31.700 -1.517 0.000 0.845 50 T N 1.585 115.882 114.554 -0.428 0.000 2.720 50 T HA -0.160 4.191 4.350 0.001 0.000 0.268 50 T C 1.819 176.526 174.700 0.012 0.000 1.037 50 T CA 2.373 64.368 62.100 -0.174 0.000 1.144 50 T CB -0.647 68.103 68.868 -0.197 0.000 0.864 50 T HN 0.581 nan 8.240 nan 0.000 0.444 51 S N 0.480 116.180 115.700 0.000 0.000 2.515 51 S HA -0.049 4.422 4.470 0.001 0.000 0.231 51 S C 1.366 176.091 174.600 0.208 0.000 0.987 51 S CA 0.292 58.539 58.200 0.079 0.000 0.936 51 S CB -0.682 62.529 63.200 0.018 0.000 0.766 51 S HN 0.487 nan 8.310 nan 0.000 0.528 52 Y N 1.244 121.552 120.300 0.013 0.000 2.529 52 Y HA 0.370 4.920 4.550 0.001 0.000 0.290 52 Y C 1.002 176.992 175.900 0.150 0.000 1.177 52 Y CA -1.617 56.570 58.100 0.144 0.000 1.305 52 Y CB -0.823 37.710 38.460 0.122 0.000 1.047 52 Y HN 0.370 nan 8.280 nan 0.000 0.522 53 C N -0.260 119.189 119.300 0.249 0.000 3.044 53 C HA 0.668 5.128 4.460 0.001 0.000 0.315 53 C C 0.030 175.083 174.990 0.105 0.000 1.320 53 C CA -1.401 57.718 59.018 0.167 0.000 1.582 53 C CB 2.268 30.146 27.740 0.229 0.000 2.039 53 C HN 0.350 nan 8.230 nan 0.000 0.466 54 K N 0.000 120.439 120.400 0.065 0.000 2.780 54 K HA 0.000 4.321 4.320 0.001 0.000 0.191 54 K CA 0.000 56.313 56.287 0.043 0.000 0.838 54 K CB 0.000 32.509 32.500 0.015 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543