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_E DATA FIRST_RESID 2 DATA SEQUENCE SESLLYGYFL DSWLDGTASE EXXRVAVNAG DLTQEEADKI XSYPWGAWN 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 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 E N 0.505 120.686 120.200 -0.031 0.000 2.423 3 E HA 0.607 4.957 4.350 -0.000 0.000 0.280 3 E C -1.193 175.421 176.600 0.024 0.000 1.030 3 E CA -0.815 55.558 56.400 -0.045 0.000 0.812 3 E CB 0.913 30.526 29.700 -0.145 0.000 1.313 3 E HN 0.048 nan 8.360 nan 0.000 0.456 4 S N 1.048 116.789 115.700 0.068 0.000 2.560 4 S HA 0.012 4.482 4.470 -0.000 0.000 0.284 4 S C 1.147 175.838 174.600 0.152 0.000 1.327 4 S CA -0.365 57.907 58.200 0.121 0.000 1.055 4 S CB 0.425 63.727 63.200 0.169 0.000 0.868 4 S HN 0.508 nan 8.310 nan 0.000 0.506 5 L N 2.892 124.184 121.223 0.114 0.000 2.079 5 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 5 L C 1.591 178.534 176.870 0.121 0.000 1.081 5 L CA 1.590 56.487 54.840 0.095 0.000 0.752 5 L CB -0.236 41.855 42.059 0.052 0.000 0.896 5 L HN 0.654 nan 8.230 nan 0.000 0.433 6 L N -2.106 119.220 121.223 0.170 0.000 2.685 6 L HA -0.034 4.306 4.340 -0.000 0.000 0.233 6 L C 1.683 178.740 176.870 0.311 0.000 1.173 6 L CA -0.248 54.702 54.840 0.185 0.000 0.961 6 L CB -0.533 41.617 42.059 0.153 0.000 1.217 6 L HN 0.210 nan 8.230 nan 0.000 0.478 7 Y N 1.585 122.000 120.300 0.192 0.000 2.070 7 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 7 Y C 2.310 178.291 175.900 0.135 0.000 1.148 7 Y CA 1.925 60.127 58.100 0.171 0.000 1.125 7 Y CB -0.389 38.130 38.460 0.098 0.000 0.975 7 Y HN 0.164 nan 8.280 nan 0.000 0.492 8 G N -1.293 107.569 108.800 0.104 0.000 2.440 8 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.218 8 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.218 8 G C 1.601 176.474 174.900 -0.045 0.000 1.154 8 G CA 1.057 46.163 45.100 0.010 0.000 0.767 8 G HN 0.596 nan 8.290 nan 0.000 0.552 9 Y N 0.726 120.943 120.300 -0.138 0.000 2.145 9 Y HA -0.085 4.465 4.550 -0.000 0.000 0.286 9 Y C 2.343 178.070 175.900 -0.289 0.000 1.145 9 Y CA 1.645 59.599 58.100 -0.243 0.000 1.148 9 Y CB -0.324 37.913 38.460 -0.372 0.000 0.981 9 Y HN 0.162 nan 8.280 nan 0.000 0.507 10 F N -0.893 118.998 119.950 -0.098 0.000 2.259 10 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 10 F C 2.133 177.783 175.800 -0.250 0.000 1.088 10 F CA 1.011 58.904 58.000 -0.177 0.000 1.358 10 F CB -0.960 38.007 39.000 -0.056 0.000 1.040 10 F HN 0.167 nan 8.300 nan 0.000 0.505 11 L N 0.587 121.660 121.223 -0.250 0.000 2.046 11 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 11 L C 1.940 178.650 176.870 -0.266 0.000 1.077 11 L CA 2.060 56.671 54.840 -0.381 0.000 0.747 11 L CB -1.045 40.631 42.059 -0.638 0.000 0.896 11 L HN 0.124 nan 8.230 nan 0.000 0.432 12 D N -1.216 119.048 120.400 -0.227 0.000 2.144 12 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 12 D C 2.273 178.450 176.300 -0.205 0.000 0.984 12 D CA 1.407 55.307 54.000 -0.167 0.000 0.834 12 D CB -0.033 40.709 40.800 -0.097 0.000 0.955 12 D HN 0.569 nan 8.370 nan 0.000 0.465 13 S N -0.781 114.779 115.700 -0.234 0.000 2.402 13 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 13 S C 2.135 176.687 174.600 -0.081 0.000 1.021 13 S CA 0.442 58.532 58.200 -0.183 0.000 0.974 13 S CB -1.003 62.068 63.200 -0.215 0.000 0.800 13 S HN 0.569 nan 8.310 nan 0.000 0.484 14 W N 2.169 123.350 121.300 -0.200 0.000 2.407 14 W HA 0.055 4.715 4.660 0.000 0.000 0.305 14 W C 1.673 177.944 176.519 -0.413 0.000 1.196 14 W CA 0.702 57.959 57.345 -0.147 0.000 1.311 14 W CB -0.349 29.060 29.460 -0.085 0.000 1.135 14 W HN 0.328 nan 8.180 nan 0.000 0.514 15 L N 0.382 121.371 121.223 -0.390 0.000 2.141 15 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 15 L C 2.085 178.490 176.870 -0.774 0.000 1.094 15 L CA 1.303 55.656 54.840 -0.811 0.000 0.763 15 L CB -0.848 40.392 42.059 -1.364 0.000 0.908 15 L HN -0.180 nan 8.230 nan 0.000 0.437 16 D N -0.095 120.009 120.400 -0.494 0.000 2.317 16 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 16 D C 1.633 177.651 176.300 -0.470 0.000 0.966 16 D CA 1.050 54.879 54.000 -0.285 0.000 0.876 16 D CB 0.343 41.061 40.800 -0.137 0.000 0.927 16 D HN 0.353 nan 8.370 nan 0.000 0.519 17 G N 0.215 108.522 108.800 -0.823 0.000 2.143 17 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.249 17 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.249 17 G C 1.210 175.869 174.900 -0.403 0.000 0.981 17 G CA 1.284 45.624 45.100 -1.266 0.000 0.665 17 G HN 0.433 nan 8.290 nan 0.000 0.528 18 T N -2.507 111.933 114.554 -0.191 0.000 2.937 18 T HA 0.576 4.926 4.350 -0.000 0.000 0.260 18 T C 1.462 176.238 174.700 0.127 0.000 1.051 18 T CA 1.602 63.698 62.100 -0.006 0.000 1.141 18 T CB 0.204 69.047 68.868 -0.041 0.000 0.879 18 T HN 1.642 nan 8.240 nan 0.000 0.459 19 A N 2.003 124.928 122.820 0.175 0.000 2.327 19 A HA 0.677 4.997 4.320 -0.000 0.000 0.283 19 A C 0.576 178.394 177.584 0.390 0.000 1.127 19 A CA -0.521 51.692 52.037 0.293 0.000 0.810 19 A CB 0.631 19.849 19.000 0.362 0.000 1.066 19 A HN 0.665 nan 8.150 nan 0.000 0.492 20 S N 0.974 116.828 115.700 0.256 0.000 2.739 20 S HA 0.419 4.889 4.470 -0.000 0.000 0.306 20 S C 0.529 175.297 174.600 0.281 0.000 1.115 20 S CA -0.419 57.847 58.200 0.112 0.000 0.985 20 S CB 0.972 64.176 63.200 0.006 0.000 1.133 20 S HN 0.681 nan 8.310 nan 0.000 0.541 21 E N 0.581 120.914 120.200 0.221 0.000 2.118 21 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 21 E C 0.140 176.781 176.600 0.069 0.000 0.992 21 E CA 1.214 57.721 56.400 0.178 0.000 0.804 21 E CB -0.171 29.584 29.700 0.092 0.000 0.741 21 E HN 0.650 nan 8.360 nan 0.000 0.458 26 V N 1.648 121.523 119.914 -0.065 0.000 2.358 26 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 26 V C 2.464 178.509 176.094 -0.082 0.000 1.047 26 V CA 2.437 64.709 62.300 -0.046 0.000 1.035 26 V CB -0.447 31.370 31.823 -0.009 0.000 0.658 26 V HN 0.459 nan 8.190 nan 0.000 0.452 27 A N -0.144 122.560 122.820 -0.192 0.000 1.933 27 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 27 A C 2.381 179.863 177.584 -0.170 0.000 1.175 27 A CA 2.062 53.920 52.037 -0.298 0.000 0.628 27 A CB -0.619 17.854 19.000 -0.878 0.000 0.814 27 A HN 0.350 nan 8.150 nan 0.000 0.444 28 V N 0.685 120.513 119.914 -0.144 0.000 2.358 28 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 28 V C 2.429 178.494 176.094 -0.047 0.000 1.047 28 V CA 2.261 64.512 62.300 -0.082 0.000 1.035 28 V CB -1.116 30.661 31.823 -0.075 0.000 0.658 28 V HN 0.741 nan 8.190 nan 0.000 0.452 29 N N 0.965 119.638 118.700 -0.045 0.000 2.069 29 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 29 N C 1.666 177.168 175.510 -0.012 0.000 1.031 29 N CA 1.862 54.898 53.050 -0.024 0.000 0.852 29 N CB -0.365 38.109 38.487 -0.020 0.000 1.018 29 N HN 0.413 nan 8.380 nan 0.000 0.423 30 A N -1.025 121.789 122.820 -0.010 0.000 2.121 30 A HA 0.247 4.567 4.320 -0.000 0.000 0.218 30 A C 1.608 179.201 177.584 0.015 0.000 1.154 30 A CA 1.232 53.275 52.037 0.010 0.000 0.679 30 A CB -0.860 18.156 19.000 0.027 0.000 0.795 30 A HN 0.654 nan 8.150 nan 0.000 0.458 31 G N -0.958 107.845 108.800 0.006 0.000 2.136 31 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 31 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 31 G C 0.287 175.209 174.900 0.038 0.000 0.989 31 G CA 0.558 45.667 45.100 0.015 0.000 0.682 31 G HN 0.432 nan 8.290 nan 0.000 0.522 32 D N -0.324 120.105 120.400 0.049 0.000 2.333 32 D HA 0.223 4.863 4.640 -0.000 0.000 0.208 32 D C 1.292 177.671 176.300 0.132 0.000 0.984 32 D CA 0.702 54.776 54.000 0.124 0.000 0.873 32 D CB 0.555 41.492 40.800 0.228 0.000 0.935 32 D HN 0.489 nan 8.370 nan 0.000 0.521 33 L N -0.003 121.238 121.223 0.029 0.000 2.393 33 L HA 0.279 4.619 4.340 -0.000 0.000 0.260 33 L C 0.193 177.070 176.870 0.012 0.000 1.002 33 L CA -0.766 54.095 54.840 0.034 0.000 0.818 33 L CB 2.425 44.442 42.059 -0.070 0.000 1.369 33 L HN -0.172 nan 8.230 nan 0.000 0.412 34 T N -2.379 112.193 114.554 0.031 0.000 2.874 34 T HA 0.146 4.496 4.350 -0.000 0.000 0.281 34 T C 0.555 175.251 174.700 -0.007 0.000 0.994 34 T CA -0.430 61.675 62.100 0.008 0.000 1.015 34 T CB 1.750 70.624 68.868 0.010 0.000 1.028 34 T HN 0.576 nan 8.240 nan 0.000 0.523 35 Q N 0.252 120.041 119.800 -0.018 0.000 2.124 35 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 35 Q C 2.143 178.130 176.000 -0.023 0.000 0.977 35 Q CA 2.008 57.793 55.803 -0.029 0.000 0.850 35 Q CB -0.475 28.247 28.738 -0.027 0.000 0.901 35 Q HN 0.898 nan 8.270 nan 0.000 0.429 36 E N -0.278 119.915 120.200 -0.012 0.000 2.085 36 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 36 E C 1.806 178.416 176.600 0.016 0.000 0.994 36 E CA 1.420 57.815 56.400 -0.007 0.000 0.801 36 E CB 0.020 29.713 29.700 -0.012 0.000 0.743 36 E HN 0.510 nan 8.360 nan 0.000 0.453 37 E N -0.121 120.106 120.200 0.046 0.000 2.072 37 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 37 E C 2.001 178.677 176.600 0.126 0.000 0.985 37 E CA 0.821 57.318 56.400 0.163 0.000 0.801 37 E CB -0.098 29.752 29.700 0.249 0.000 0.750 37 E HN 0.259 nan 8.360 nan 0.000 0.452 38 A N 1.748 124.569 122.820 0.001 0.000 1.908 38 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 38 A C 1.693 179.188 177.584 -0.148 0.000 1.181 38 A CA 1.907 53.877 52.037 -0.110 0.000 0.627 38 A CB -0.446 18.478 19.000 -0.127 0.000 0.818 38 A HN 0.109 nan 8.150 nan 0.000 0.445 39 D N -0.472 119.876 120.400 -0.086 0.000 2.117 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 39 D C 1.912 178.174 176.300 -0.064 0.000 0.987 39 D CA 1.392 55.340 54.000 -0.085 0.000 0.829 39 D CB -0.276 40.494 40.800 -0.049 0.000 0.961 39 D HN 0.482 nan 8.370 nan 0.000 0.460 40 K N 0.061 120.468 120.400 0.012 0.000 2.032 40 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 40 K C 1.221 177.907 176.600 0.143 0.000 1.048 40 K CA 0.493 56.840 56.287 0.100 0.000 0.927 40 K CB -0.045 32.574 32.500 0.198 0.000 0.712 40 K HN 0.094 nan 8.250 nan 0.000 0.441 44 Y N 3.842 124.170 120.300 0.046 0.000 2.301 44 Y HA 0.567 5.117 4.550 -0.000 0.000 0.328 44 Y C -2.264 173.836 175.900 0.333 0.000 1.242 44 Y CA -1.618 56.566 58.100 0.140 0.000 1.323 44 Y CB 0.438 38.961 38.460 0.105 0.000 1.266 44 Y HN 0.111 nan 8.280 nan 0.000 0.527 45 P HA -0.097 nan 4.420 nan 0.000 0.276 45 P C -0.818 176.585 177.300 0.172 0.000 1.253 45 P CA -0.261 62.995 63.100 0.260 0.000 0.766 45 P CB 0.209 31.985 31.700 0.127 0.000 0.845 46 W N 4.304 125.545 121.300 -0.099 0.000 2.264 46 W HA 0.318 4.978 4.660 -0.000 0.000 0.331 46 W C 1.201 177.460 176.519 -0.435 0.000 1.364 46 W CA 2.117 59.055 57.345 -0.679 0.000 1.253 46 W CB -0.029 28.887 29.460 -0.905 0.000 1.215 46 W HN 0.846 nan 8.180 nan 0.000 0.561 47 G N 3.760 111.774 108.800 -1.310 0.000 2.168 47 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 47 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 47 G C 1.025 175.654 174.900 -0.451 0.000 0.997 47 G CA 0.427 44.908 45.100 -1.031 0.000 0.708 47 G HN 1.361 nan 8.290 nan 0.000 0.520 48 A N -0.410 122.198 122.820 -0.353 0.000 1.986 48 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 48 A C 1.928 179.626 177.584 0.190 0.000 1.171 48 A CA 1.733 53.704 52.037 -0.110 0.000 0.640 48 A CB -0.632 18.268 19.000 -0.166 0.000 0.811 48 A HN 0.858 nan 8.150 nan 0.000 0.451 49 W N 0.308 121.520 121.300 -0.147 0.000 3.096 49 W HA 0.037 4.697 4.660 -0.000 0.000 0.241 49 W C 0.277 176.722 176.519 -0.125 0.000 1.316 49 W CA -0.870 56.403 57.345 -0.119 0.000 1.520 49 W CB -0.011 29.371 29.460 -0.131 0.000 1.128 49 W HN 0.309 nan 8.180 nan 0.000 0.707 50 N N 0.000 118.758 118.700 0.097 0.000 1.763 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 50 N CA 0.000 53.060 53.050 0.016 0.000 0.885 50 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667