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 2erl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAcEQAAIQc VESAcESLcT EGEDRTGcYM YIYSNcPPYV 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 4.631 4.640 -0.015 0.000 0.175 1 D C 0.000 176.288 176.300 -0.020 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 2 A N -1.423 121.390 122.820 -0.013 0.000 1.902 2 A HA -0.186 4.128 4.320 -0.011 0.000 0.217 2 A C 1.842 179.420 177.584 -0.010 0.000 1.181 2 A CA 2.647 54.678 52.037 -0.009 0.000 0.623 2 A CB -0.386 18.612 19.000 -0.004 0.000 0.818 2 A HN 0.408 8.552 8.150 -0.010 0.000 0.443 3 c N 0.654 119.249 118.600 -0.009 0.000 2.388 3 c HA -0.375 4.197 4.570 0.004 0.000 0.277 3 c C 1.800 175.877 174.090 -0.022 0.000 1.210 3 c CA 2.714 59.040 56.329 -0.005 0.000 1.743 3 c CB -2.325 40.184 42.510 -0.002 0.000 2.047 3 c HN 0.292 8.559 8.230 -0.008 -0.042 0.458 4 E N -0.340 119.835 120.200 -0.043 0.000 2.085 4 E HA -0.555 3.730 4.350 -0.107 0.000 0.194 4 E C 2.380 178.918 176.600 -0.104 0.000 0.994 4 E CA 3.326 59.673 56.400 -0.089 0.000 0.801 4 E CB -0.202 29.447 29.700 -0.085 0.000 0.743 4 E HN -0.224 8.444 8.360 -0.035 -0.328 0.453 5 Q N -2.077 117.686 119.800 -0.063 0.000 2.119 5 Q HA -0.239 4.059 4.340 -0.070 0.000 0.201 5 Q C 2.541 178.523 176.000 -0.030 0.000 0.972 5 Q CA 2.531 58.303 55.803 -0.051 0.000 0.847 5 Q CB -0.263 28.457 28.738 -0.031 0.000 0.903 5 Q HN -0.585 7.641 8.270 -0.048 0.015 0.433 6 A N -0.806 122.008 122.820 -0.011 0.000 1.902 6 A HA -0.296 4.036 4.320 0.021 0.000 0.217 6 A C 1.743 179.350 177.584 0.039 0.000 1.181 6 A CA 2.911 54.958 52.037 0.017 0.000 0.623 6 A CB -0.850 18.165 19.000 0.025 0.000 0.818 6 A HN -0.120 8.021 8.150 -0.014 0.000 0.443 7 A N -1.261 121.571 122.820 0.019 0.000 1.883 7 A HA -0.290 4.123 4.320 0.155 0.000 0.217 7 A C 2.579 180.218 177.584 0.091 0.000 1.186 7 A CA 2.828 54.908 52.037 0.071 0.000 0.624 7 A CB -0.461 18.529 19.000 -0.017 0.000 0.822 7 A HN -0.566 7.579 8.150 -0.009 0.000 0.444 8 I N -3.256 117.247 120.570 -0.111 0.000 2.493 8 I HA -0.368 3.812 4.170 0.016 0.000 0.254 8 I C 1.488 177.660 176.117 0.090 0.000 1.160 8 I CA 2.821 64.088 61.300 -0.055 0.000 1.445 8 I CB -0.130 37.767 38.000 -0.170 0.000 1.086 8 I HN -0.564 7.553 8.210 -0.156 0.000 0.433 9 Q N -2.728 117.110 119.800 0.063 0.000 2.472 9 Q HA -0.078 4.300 4.340 0.063 0.000 0.208 9 Q C -0.166 175.890 176.000 0.093 0.000 0.958 9 Q CA 0.253 56.097 55.803 0.069 0.000 0.932 9 Q CB 0.072 28.835 28.738 0.043 0.000 1.007 9 Q HN -0.374 7.900 8.270 0.037 0.018 0.508 10 c N -3.973 114.710 118.600 0.137 0.000 4.588 10 c HA -0.360 4.383 4.570 0.179 -0.066 0.295 10 c C -0.622 173.538 174.090 0.117 0.000 1.316 10 c CA 0.256 56.671 56.329 0.144 0.000 2.041 10 c CB -2.895 39.687 42.510 0.120 0.000 1.224 10 c HN -0.240 7.899 8.230 0.158 0.185 0.779 11 V N 2.031 122.008 119.914 0.105 0.000 2.257 11 V HA 0.145 4.316 4.120 0.085 0.000 0.269 11 V C 0.092 176.245 176.094 0.098 0.000 1.040 11 V CA -1.171 61.181 62.300 0.087 0.000 0.813 11 V CB -1.053 30.807 31.823 0.061 0.000 1.065 11 V HN -0.570 7.684 8.190 0.106 0.000 0.457 12 E N 8.552 128.826 120.200 0.123 0.000 2.118 12 E HA -0.326 4.115 4.350 0.152 0.000 0.195 12 E C 1.611 178.267 176.600 0.092 0.000 0.992 12 E CA 3.135 59.617 56.400 0.137 0.000 0.804 12 E CB -0.173 29.640 29.700 0.187 0.000 0.741 12 E HN 0.614 9.051 8.360 0.129 0.000 0.458 13 S N -2.029 113.713 115.700 0.071 0.000 2.400 13 S HA -0.273 4.222 4.470 0.042 0.000 0.232 13 S C 1.628 176.252 174.600 0.040 0.000 1.025 13 S CA 2.341 60.569 58.200 0.047 0.000 0.993 13 S CB -0.376 62.847 63.200 0.039 0.000 0.808 13 S HN 0.006 8.341 8.310 0.074 0.019 0.478 14 A N 0.991 123.838 122.820 0.045 0.000 2.167 14 A HA 0.085 4.423 4.320 0.029 0.000 0.214 14 A C 0.574 178.180 177.584 0.038 0.000 1.151 14 A CA 1.348 53.406 52.037 0.036 0.000 0.735 14 A CB -0.731 18.291 19.000 0.035 0.000 0.802 14 A HN -0.452 7.704 8.150 0.053 0.026 0.467 15 c N -1.802 116.829 118.600 0.052 0.000 2.413 15 c HA -0.252 4.347 4.570 0.049 0.000 0.277 15 c C 1.843 175.952 174.090 0.032 0.000 1.265 15 c CA 3.014 59.373 56.329 0.051 0.000 1.752 15 c CB -2.047 40.509 42.510 0.076 0.000 1.998 15 c HN -0.243 7.873 8.230 0.062 0.152 0.489 16 E N -0.142 120.073 120.200 0.024 0.000 2.072 16 E HA -0.350 4.006 4.350 0.010 0.000 0.191 16 E C 0.881 177.487 176.600 0.011 0.000 0.985 16 E CA 2.858 59.265 56.400 0.012 0.000 0.801 16 E CB 0.023 29.727 29.700 0.005 0.000 0.750 16 E HN -0.443 7.912 8.360 0.027 0.021 0.452 17 S N -3.361 112.347 115.700 0.013 0.000 2.478 17 S HA -0.080 4.394 4.470 0.008 0.000 0.222 17 S C 1.708 176.314 174.600 0.010 0.000 1.008 17 S CA 2.381 60.587 58.200 0.010 0.000 0.928 17 S CB 0.478 63.684 63.200 0.011 0.000 0.781 17 S HN -0.393 7.927 8.310 0.017 0.000 0.518 18 L N -1.524 119.707 121.223 0.013 0.000 2.664 18 L HA 0.250 4.595 4.340 0.008 0.000 0.233 18 L C -1.097 175.779 176.870 0.009 0.000 1.113 18 L CA 0.005 54.851 54.840 0.010 0.000 0.896 18 L CB 1.430 43.495 42.059 0.010 0.000 1.163 18 L HN -0.637 7.603 8.230 0.016 0.000 0.497 19 c N -1.799 116.808 118.600 0.012 0.000 2.456 19 c HA 0.592 5.281 4.570 0.009 -0.113 0.325 19 c C -0.370 173.726 174.090 0.010 0.000 1.217 19 c CA -1.617 54.720 56.329 0.013 0.000 1.687 19 c CB 2.247 44.770 42.510 0.021 0.000 2.270 19 c HN -0.622 7.616 8.230 0.014 0.000 0.499 20 T N 1.206 115.764 114.554 0.008 0.000 2.926 20 T HA -0.060 4.293 4.350 0.005 0.000 0.307 20 T C -0.299 174.405 174.700 0.007 0.000 1.059 20 T CA -0.487 61.617 62.100 0.006 0.000 1.122 20 T CB 0.926 69.796 68.868 0.004 0.000 0.972 20 T HN 0.209 8.735 8.240 0.007 -0.282 0.545 21 E N 4.178 124.381 120.200 0.004 0.000 2.437 21 E HA -0.328 4.024 4.350 0.003 0.000 0.263 21 E C 0.676 177.279 176.600 0.005 0.000 1.030 21 E CA 1.802 58.204 56.400 0.003 0.000 0.934 21 E CB 0.505 30.206 29.700 0.000 0.000 0.943 21 E HN 0.117 8.479 8.360 0.003 0.000 0.444 22 G N 4.178 112.981 108.800 0.005 0.000 2.578 22 G HA2 -0.392 3.571 3.960 0.005 0.000 0.232 22 G HA3 -0.392 3.572 3.960 0.006 0.000 0.232 22 G C -0.259 174.649 174.900 0.013 0.000 1.176 22 G CA -0.053 45.051 45.100 0.006 0.000 0.968 22 G HN 0.196 8.488 8.290 0.003 0.000 0.583 23 E N 4.430 124.638 120.200 0.013 0.000 2.118 23 E HA -0.395 3.968 4.350 0.020 0.000 0.195 23 E C 1.180 177.795 176.600 0.024 0.000 0.992 23 E CA 3.080 59.490 56.400 0.018 0.000 0.804 23 E CB 0.093 29.801 29.700 0.013 0.000 0.741 23 E HN 0.436 8.802 8.360 0.010 0.000 0.458 24 D N -0.994 119.418 120.400 0.020 0.000 2.117 24 D HA -0.279 4.374 4.640 0.021 0.000 0.197 24 D C 2.623 178.944 176.300 0.035 0.000 0.987 24 D CA 3.306 57.319 54.000 0.022 0.000 0.829 24 D CB -0.512 40.296 40.800 0.014 0.000 0.961 24 D HN 0.141 8.520 8.370 0.015 0.000 0.460 25 R N -0.653 119.867 120.500 0.034 0.000 2.075 25 R HA -0.292 4.077 4.340 0.049 0.000 0.232 25 R C 2.367 178.711 176.300 0.073 0.000 1.126 25 R CA 3.635 59.761 56.100 0.044 0.000 0.963 25 R CB 0.065 30.379 30.300 0.024 0.000 0.858 25 R HN -0.659 7.626 8.270 0.025 0.000 0.435 26 T N 1.495 116.088 114.554 0.065 0.000 2.746 26 T HA -0.341 4.085 4.350 0.127 0.000 0.267 26 T C 2.029 176.799 174.700 0.115 0.000 1.039 26 T CA 5.186 67.345 62.100 0.097 0.000 1.142 26 T CB -0.581 68.325 68.868 0.062 0.000 0.866 26 T HN -0.386 7.882 8.240 0.046 0.000 0.444 27 G N -0.036 108.812 108.800 0.080 0.000 2.432 27 G HA2 -0.274 3.729 3.960 0.072 0.000 0.219 27 G HA3 -0.274 3.723 3.960 0.061 0.000 0.219 27 G C 0.438 175.405 174.900 0.112 0.000 1.135 27 G CA 1.767 46.914 45.100 0.078 0.000 0.767 27 G HN 0.016 8.345 8.290 0.064 0.000 0.550 28 c N 3.229 121.900 118.600 0.117 0.000 2.453 28 c HA -0.307 4.342 4.570 0.131 0.000 0.277 28 c C 1.070 175.280 174.090 0.201 0.000 1.262 28 c CA 3.210 59.624 56.329 0.141 0.000 1.718 28 c CB -2.133 40.441 42.510 0.107 0.000 2.031 28 c HN -0.511 7.756 8.230 0.102 0.024 0.480 29 Y N 1.255 121.589 120.300 0.057 0.000 2.181 29 Y HA -0.408 4.168 4.550 0.043 0.000 0.288 29 Y C 1.514 177.428 175.900 0.023 0.000 1.146 29 Y CA 2.873 60.996 58.100 0.037 0.000 1.164 29 Y CB -0.191 38.279 38.460 0.016 0.000 0.982 29 Y HN -0.590 7.851 8.280 0.268 0.000 0.515 30 M N -0.353 119.221 119.600 -0.043 0.000 2.159 30 M HA -0.515 3.765 4.480 -0.333 0.000 0.263 30 M C 1.476 177.709 176.300 -0.112 0.000 1.063 30 M CA 4.042 59.247 55.300 -0.159 0.000 1.110 30 M CB 0.041 32.612 32.600 -0.048 0.000 1.374 30 M HN -0.123 8.223 8.290 0.094 0.000 0.411 31 Y N 0.239 120.493 120.300 -0.076 0.000 2.145 31 Y HA -0.348 4.174 4.550 -0.047 0.000 0.286 31 Y C 1.970 177.825 175.900 -0.075 0.000 1.145 31 Y CA 3.358 61.426 58.100 -0.053 0.000 1.148 31 Y CB -0.078 38.371 38.460 -0.018 0.000 0.981 31 Y HN -0.515 7.859 8.280 0.157 0.000 0.507 32 I N -0.962 119.539 120.570 -0.115 0.000 2.163 32 I HA -0.600 3.484 4.170 -0.143 0.000 0.243 32 I C 1.934 177.792 176.117 -0.431 0.000 1.085 32 I CA 4.164 65.359 61.300 -0.175 0.000 1.347 32 I CB -0.106 37.905 38.000 0.018 0.000 1.044 32 I HN -0.552 7.693 8.210 0.058 0.000 0.408 33 Y N -0.824 119.024 120.300 -0.754 0.000 2.333 33 Y HA -0.354 3.228 4.550 -1.612 0.000 0.290 33 Y C 1.668 177.263 175.900 -0.509 0.000 1.144 33 Y CA 3.207 60.712 58.100 -0.991 0.000 1.228 33 Y CB 0.190 38.037 38.460 -1.021 0.000 0.985 33 Y HN -0.191 7.793 8.280 -0.492 0.000 0.542 34 S N -2.153 113.383 115.700 -0.273 0.000 2.446 34 S HA -0.134 4.276 4.470 -0.100 0.000 0.225 34 S C 0.302 174.747 174.600 -0.258 0.000 1.016 34 S CA 2.630 60.703 58.200 -0.212 0.000 0.943 34 S CB 0.809 63.882 63.200 -0.212 0.000 0.786 34 S HN -0.380 7.580 8.310 -0.342 0.146 0.508 35 N N -1.831 116.627 118.700 -0.402 0.000 2.036 35 N HA 0.107 4.723 4.740 -0.208 0.000 0.228 35 N C -1.155 174.233 175.510 -0.202 0.000 1.368 35 N CA 0.407 53.247 53.050 -0.350 0.000 0.846 35 N CB 2.728 40.928 38.487 -0.478 0.000 1.145 35 N HN -0.616 7.485 8.380 -0.465 0.000 0.502 36 c N 0.968 119.491 118.600 -0.127 0.000 2.435 36 c HA 0.500 5.070 4.570 -0.001 0.000 0.333 36 c C -2.399 171.711 174.090 0.034 0.000 1.202 36 c CA -2.931 53.399 56.329 0.002 0.000 1.830 36 c CB 0.178 42.734 42.510 0.077 0.000 2.326 36 c HN -0.443 7.697 8.230 -0.151 0.000 0.507 37 P HA 0.076 4.442 4.420 -0.089 0.000 0.269 37 P C -1.884 175.316 177.300 -0.167 0.000 1.209 37 P CA -1.402 61.653 63.100 -0.076 0.000 0.776 37 P CB -0.191 31.475 31.700 -0.056 0.000 0.876 38 P HA 0.203 4.491 4.420 -0.220 0.000 0.254 38 P C -1.025 176.012 177.300 -0.439 0.000 1.494 38 P CA -0.074 62.813 63.100 -0.354 0.000 0.961 38 P CB 0.180 31.652 31.700 -0.381 0.000 1.493 39 Y N -0.331 119.829 120.300 -0.232 0.000 2.475 39 Y HA -0.115 4.228 4.550 -0.346 0.000 0.289 39 Y C 0.477 176.257 175.900 -0.199 0.000 1.121 39 Y CA 1.934 59.835 58.100 -0.331 0.000 1.257 39 Y CB 0.529 38.644 38.460 -0.576 0.000 1.026 39 Y HN -0.390 7.635 8.280 -0.268 0.094 0.555 40 V N 0.000 119.897 119.914 -0.028 0.000 2.409 40 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 40 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 40 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 40 V HN 0.000 8.128 8.190 -0.041 0.037 0.556