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 2xf5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SESLLYGYFL DSWLDGTASE EXXRVAVNAG DLTQEEADKI XSYPWGAWND 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 E N 1.324 121.506 120.200 -0.030 0.000 2.708 3 E HA 0.110 4.460 4.350 -0.000 0.000 0.260 3 E C -0.480 176.135 176.600 0.025 0.000 0.937 3 E CA 0.533 56.911 56.400 -0.037 0.000 0.953 3 E CB 0.410 30.073 29.700 -0.062 0.000 0.915 3 E HN 0.463 nan 8.360 nan 0.000 0.487 4 S N 4.053 119.794 115.700 0.068 0.000 2.560 4 S HA -0.002 4.468 4.470 -0.000 0.000 0.284 4 S C 1.453 176.141 174.600 0.147 0.000 1.327 4 S CA -0.471 57.799 58.200 0.117 0.000 1.055 4 S CB 0.588 63.887 63.200 0.165 0.000 0.868 4 S HN 0.530 nan 8.310 nan 0.000 0.506 5 L N 2.358 123.646 121.223 0.109 0.000 2.081 5 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 5 L C 1.487 178.425 176.870 0.114 0.000 1.080 5 L CA 1.370 56.263 54.840 0.088 0.000 0.754 5 L CB -0.276 41.811 42.059 0.047 0.000 0.893 5 L HN 0.652 nan 8.230 nan 0.000 0.433 6 L N -1.992 119.327 121.223 0.160 0.000 2.629 6 L HA -0.074 4.266 4.340 -0.000 0.000 0.230 6 L C 1.882 178.927 176.870 0.292 0.000 1.151 6 L CA -0.276 54.667 54.840 0.172 0.000 0.924 6 L CB -0.461 41.688 42.059 0.150 0.000 1.137 6 L HN 0.171 nan 8.230 nan 0.000 0.457 7 Y N 1.591 122.000 120.300 0.182 0.000 2.081 7 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 7 Y C 2.314 178.286 175.900 0.121 0.000 1.163 7 Y CA 1.923 60.119 58.100 0.160 0.000 1.135 7 Y CB -0.386 38.127 38.460 0.088 0.000 0.970 7 Y HN 0.160 nan 8.280 nan 0.000 0.498 8 G N -1.385 107.471 108.800 0.093 0.000 2.422 8 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 8 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 8 G C 1.584 176.446 174.900 -0.063 0.000 1.146 8 G CA 1.013 46.112 45.100 -0.002 0.000 0.769 8 G HN 0.593 nan 8.290 nan 0.000 0.547 9 Y N 0.691 120.897 120.300 -0.157 0.000 2.145 9 Y HA -0.063 4.487 4.550 -0.000 0.000 0.286 9 Y C 2.337 178.050 175.900 -0.313 0.000 1.145 9 Y CA 1.575 59.516 58.100 -0.264 0.000 1.148 9 Y CB -0.293 37.937 38.460 -0.383 0.000 0.981 9 Y HN 0.159 nan 8.280 nan 0.000 0.507 10 F N -0.864 119.028 119.950 -0.097 0.000 2.259 10 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 10 F C 2.133 177.781 175.800 -0.254 0.000 1.088 10 F CA 0.995 58.892 58.000 -0.172 0.000 1.358 10 F CB -0.986 37.979 39.000 -0.058 0.000 1.040 10 F HN 0.165 nan 8.300 nan 0.000 0.505 11 L N 0.579 121.641 121.223 -0.268 0.000 2.046 11 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 11 L C 1.929 178.633 176.870 -0.276 0.000 1.077 11 L CA 2.037 56.636 54.840 -0.402 0.000 0.747 11 L CB -1.071 40.593 42.059 -0.658 0.000 0.896 11 L HN 0.120 nan 8.230 nan 0.000 0.432 12 D N -1.181 119.072 120.400 -0.244 0.000 2.117 12 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 12 D C 2.290 178.484 176.300 -0.177 0.000 0.987 12 D CA 1.443 55.335 54.000 -0.180 0.000 0.829 12 D CB -0.040 40.674 40.800 -0.143 0.000 0.961 12 D HN 0.568 nan 8.370 nan 0.000 0.460 13 S N -0.714 114.858 115.700 -0.214 0.000 2.402 13 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 13 S C 2.152 176.723 174.600 -0.048 0.000 1.021 13 S CA 0.521 58.629 58.200 -0.154 0.000 0.974 13 S CB -1.041 62.062 63.200 -0.162 0.000 0.800 13 S HN 0.573 nan 8.310 nan 0.000 0.484 14 W N 2.186 123.383 121.300 -0.172 0.000 2.379 14 W HA 0.033 4.693 4.660 0.000 0.000 0.307 14 W C 1.698 178.024 176.519 -0.323 0.000 1.200 14 W CA 0.740 58.001 57.345 -0.139 0.000 1.297 14 W CB -0.375 29.033 29.460 -0.087 0.000 1.140 14 W HN 0.329 nan 8.180 nan 0.000 0.507 15 L N 1.218 122.318 121.223 -0.205 0.000 2.131 15 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 15 L C 1.924 178.583 176.870 -0.352 0.000 1.092 15 L CA 1.981 56.590 54.840 -0.385 0.000 0.759 15 L CB -0.870 40.845 42.059 -0.574 0.000 0.903 15 L HN -0.030 nan 8.230 nan 0.000 0.435 16 D N -0.830 119.400 120.400 -0.283 0.000 2.328 16 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 16 D C 1.403 177.442 176.300 -0.434 0.000 1.072 16 D CA 0.581 54.428 54.000 -0.254 0.000 0.850 16 D CB 0.151 40.882 40.800 -0.116 0.000 0.922 16 D HN 0.195 nan 8.370 nan 0.000 0.516 17 G N 0.125 108.469 108.800 -0.761 0.000 2.155 17 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 17 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 17 G C 1.155 175.842 174.900 -0.355 0.000 0.983 17 G CA 1.134 45.544 45.100 -1.150 0.000 0.676 17 G HN 0.601 nan 8.290 nan 0.000 0.528 18 T N -2.594 111.850 114.554 -0.184 0.000 2.978 18 T HA 0.567 4.917 4.350 -0.000 0.000 0.262 18 T C 1.397 176.159 174.700 0.102 0.000 1.063 18 T CA 1.636 63.728 62.100 -0.013 0.000 1.140 18 T CB 0.223 69.067 68.868 -0.039 0.000 0.886 18 T HN 1.633 nan 8.240 nan 0.000 0.470 19 A N 1.591 124.494 122.820 0.139 0.000 2.304 19 A HA 0.737 5.057 4.320 -0.000 0.000 0.301 19 A C 0.496 178.310 177.584 0.383 0.000 1.132 19 A CA -0.420 51.781 52.037 0.273 0.000 0.819 19 A CB 1.011 20.224 19.000 0.355 0.000 1.094 19 A HN 0.673 nan 8.150 nan 0.000 0.492 20 S N 0.043 115.931 115.700 0.314 0.000 2.841 20 S HA 0.410 4.880 4.470 -0.000 0.000 0.318 20 S C 0.751 175.594 174.600 0.406 0.000 1.127 20 S CA 0.133 58.461 58.200 0.214 0.000 0.883 20 S CB 0.856 64.029 63.200 -0.045 0.000 1.271 20 S HN 0.750 nan 8.310 nan 0.000 0.567 21 E N 0.418 120.820 120.200 0.337 0.000 2.267 21 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 21 E C 0.815 177.473 176.600 0.096 0.000 0.998 21 E CA 0.783 57.305 56.400 0.204 0.000 0.830 21 E CB -0.123 29.648 29.700 0.119 0.000 0.751 21 E HN 0.672 nan 8.360 nan 0.000 0.491 26 V N 1.875 121.756 119.914 -0.055 0.000 2.261 26 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 26 V C 2.511 178.558 176.094 -0.077 0.000 1.047 26 V CA 2.545 64.820 62.300 -0.041 0.000 1.015 26 V CB -0.612 31.207 31.823 -0.007 0.000 0.642 26 V HN 0.476 nan 8.190 nan 0.000 0.446 27 A N -0.229 122.480 122.820 -0.185 0.000 1.908 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 27 A C 2.392 179.885 177.584 -0.151 0.000 1.181 27 A CA 2.185 54.060 52.037 -0.270 0.000 0.627 27 A CB -0.744 17.781 19.000 -0.792 0.000 0.818 27 A HN 0.338 nan 8.150 nan 0.000 0.445 28 V N 0.816 120.649 119.914 -0.135 0.000 2.295 28 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 28 V C 2.450 178.519 176.094 -0.042 0.000 1.049 28 V CA 2.363 64.618 62.300 -0.075 0.000 1.024 28 V CB -1.140 30.642 31.823 -0.068 0.000 0.648 28 V HN 0.778 nan 8.190 nan 0.000 0.447 29 N N 0.826 119.503 118.700 -0.039 0.000 2.166 29 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 29 N C 1.606 177.111 175.510 -0.010 0.000 1.019 29 N CA 1.717 54.755 53.050 -0.020 0.000 0.856 29 N CB -0.307 38.170 38.487 -0.016 0.000 0.993 29 N HN 0.423 nan 8.380 nan 0.000 0.426 30 A N -1.004 121.811 122.820 -0.009 0.000 2.119 30 A HA 0.298 4.617 4.320 -0.000 0.000 0.217 30 A C 1.614 179.207 177.584 0.016 0.000 1.153 30 A CA 1.044 53.087 52.037 0.010 0.000 0.692 30 A CB -0.773 18.241 19.000 0.025 0.000 0.799 30 A HN 0.616 nan 8.150 nan 0.000 0.458 31 G N -0.843 107.962 108.800 0.008 0.000 2.132 31 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 31 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 31 G C 0.271 175.195 174.900 0.039 0.000 0.989 31 G CA 0.533 45.643 45.100 0.017 0.000 0.676 31 G HN 0.420 nan 8.290 nan 0.000 0.522 32 D N -0.262 120.169 120.400 0.051 0.000 2.348 32 D HA 0.244 4.883 4.640 -0.000 0.000 0.211 32 D C 1.227 177.604 176.300 0.129 0.000 0.998 32 D CA 0.692 54.765 54.000 0.122 0.000 0.873 32 D CB 0.581 41.512 40.800 0.217 0.000 0.925 32 D HN 0.477 nan 8.370 nan 0.000 0.524 33 L N 0.009 121.254 121.223 0.037 0.000 2.466 33 L HA 0.246 4.586 4.340 -0.000 0.000 0.258 33 L C 0.027 176.906 176.870 0.016 0.000 0.973 33 L CA -0.713 54.151 54.840 0.040 0.000 0.826 33 L CB 2.465 44.485 42.059 -0.066 0.000 1.372 33 L HN -0.162 nan 8.230 nan 0.000 0.409 34 T N -2.224 112.350 114.554 0.034 0.000 2.874 34 T HA 0.152 4.502 4.350 -0.000 0.000 0.281 34 T C 0.556 175.253 174.700 -0.004 0.000 0.994 34 T CA -0.408 61.698 62.100 0.010 0.000 1.015 34 T CB 1.841 70.715 68.868 0.010 0.000 1.028 34 T HN 0.580 nan 8.240 nan 0.000 0.523 35 Q N 0.298 120.089 119.800 -0.015 0.000 2.124 35 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 35 Q C 2.144 178.131 176.000 -0.021 0.000 0.977 35 Q CA 2.218 58.006 55.803 -0.026 0.000 0.850 35 Q CB -0.456 28.267 28.738 -0.025 0.000 0.901 35 Q HN 0.938 nan 8.270 nan 0.000 0.429 36 E N -0.197 119.996 120.200 -0.011 0.000 2.077 36 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 36 E C 1.669 178.278 176.600 0.014 0.000 0.989 36 E CA 1.400 57.795 56.400 -0.008 0.000 0.800 36 E CB -0.046 29.645 29.700 -0.014 0.000 0.746 36 E HN 0.532 nan 8.360 nan 0.000 0.452 37 E N 0.095 120.322 120.200 0.044 0.000 2.077 37 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 37 E C 2.057 178.737 176.600 0.133 0.000 0.989 37 E CA 0.923 57.419 56.400 0.161 0.000 0.800 37 E CB -0.157 29.689 29.700 0.243 0.000 0.746 37 E HN 0.384 nan 8.360 nan 0.000 0.452 38 A N 1.738 124.562 122.820 0.007 0.000 1.908 38 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 38 A C 1.686 179.182 177.584 -0.147 0.000 1.181 38 A CA 1.897 53.872 52.037 -0.104 0.000 0.627 38 A CB -0.440 18.489 19.000 -0.118 0.000 0.818 38 A HN 0.113 nan 8.150 nan 0.000 0.445 39 D N -0.265 120.084 120.400 -0.084 0.000 2.117 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 39 D C 1.927 178.188 176.300 -0.066 0.000 0.987 39 D CA 1.458 55.407 54.000 -0.085 0.000 0.829 39 D CB -0.278 40.492 40.800 -0.049 0.000 0.961 39 D HN 0.497 nan 8.370 nan 0.000 0.460 40 K N 0.178 120.585 120.400 0.012 0.000 2.026 40 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 40 K C 1.296 177.977 176.600 0.134 0.000 1.048 40 K CA 0.420 56.764 56.287 0.095 0.000 0.929 40 K CB -0.017 32.604 32.500 0.201 0.000 0.713 40 K HN 0.122 nan 8.250 nan 0.000 0.439 44 Y N 3.790 124.104 120.300 0.025 0.000 2.300 44 Y HA 0.566 5.116 4.550 -0.000 0.000 0.328 44 Y C -2.260 173.831 175.900 0.318 0.000 1.270 44 Y CA -1.639 56.528 58.100 0.112 0.000 1.352 44 Y CB 0.429 38.927 38.460 0.063 0.000 1.286 44 Y HN 0.105 nan 8.280 nan 0.000 0.536 45 P HA -0.096 nan 4.420 nan 0.000 0.276 45 P C -0.813 176.604 177.300 0.195 0.000 1.264 45 P CA -0.254 63.006 63.100 0.267 0.000 0.769 45 P CB 0.135 31.913 31.700 0.128 0.000 0.840 46 W N 4.522 125.790 121.300 -0.053 0.000 2.295 46 W HA 0.294 4.954 4.660 -0.000 0.000 0.335 46 W C 1.161 177.448 176.519 -0.386 0.000 1.351 46 W CA 2.052 59.008 57.345 -0.649 0.000 1.273 46 W CB -0.067 28.891 29.460 -0.837 0.000 1.214 46 W HN 0.850 nan 8.180 nan 0.000 0.563 47 G N 3.746 111.767 108.800 -1.299 0.000 2.168 47 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 47 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 47 G C 1.019 175.659 174.900 -0.432 0.000 0.997 47 G CA 0.439 44.903 45.100 -1.061 0.000 0.708 47 G HN 1.374 nan 8.290 nan 0.000 0.520 48 A N -0.873 121.780 122.820 -0.278 0.000 1.978 48 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 48 A C 1.628 179.330 177.584 0.198 0.000 1.170 48 A CA 1.979 53.979 52.037 -0.062 0.000 0.636 48 A CB -0.343 18.588 19.000 -0.114 0.000 0.810 48 A HN 0.749 nan 8.150 nan 0.000 0.448 49 W N 0.281 121.489 121.300 -0.154 0.000 3.067 49 W HA 0.229 4.889 4.660 -0.000 0.000 0.417 49 W C 1.406 177.828 176.519 -0.162 0.000 1.029 49 W CA -1.226 56.041 57.345 -0.129 0.000 1.992 49 W CB -1.496 27.902 29.460 -0.104 0.000 1.122 49 W HN 0.592 nan 8.180 nan 0.000 0.681 50 N N 0.827 119.513 118.700 -0.023 0.000 2.137 50 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 50 N C -0.054 175.425 175.510 -0.052 0.000 1.017 50 N CA 1.431 54.419 53.050 -0.103 0.000 0.859 50 N CB 0.223 38.605 38.487 -0.175 0.000 1.002 50 N HN -0.020 nan 8.380 nan 0.000 0.428 51 D N 0.000 120.383 120.400 -0.028 0.000 0.000 51 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 51 D CA 0.000 53.979 54.000 -0.036 0.000 0.000 51 D CB 0.000 40.783 40.800 -0.029 0.000 0.000 51 D HN 0.000 nan 8.370 nan 0.000 0.000