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 2el5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGENP YECSECGKAF NRKDQLISHQ RTHAGESGPS SG 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.557 116.255 115.700 -0.004 0.000 2.593 2 S HA 0.036 4.504 4.470 -0.004 0.000 0.269 2 S C 0.677 175.275 174.600 -0.004 0.000 1.334 2 S CA -0.346 57.852 58.200 -0.003 0.000 1.015 2 S CB 0.642 63.840 63.200 -0.003 0.000 0.912 2 S HN -0.299 8.009 8.310 -0.004 0.000 0.541 3 S N 3.471 119.169 115.700 -0.003 0.000 3.682 3 S HA -0.261 4.207 4.470 -0.003 0.000 0.354 3 S C -0.350 174.247 174.600 -0.005 0.000 1.034 3 S CA 0.217 58.415 58.200 -0.003 0.000 1.084 3 S CB -0.517 62.682 63.200 -0.002 0.000 0.903 3 S HN 0.381 8.689 8.310 -0.003 0.000 0.470 4 G N -1.335 107.461 108.800 -0.006 0.000 2.545 4 G HA2 -0.269 3.687 3.960 -0.008 0.000 0.216 4 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.216 4 G C -1.860 173.036 174.900 -0.008 0.000 1.314 4 G CA -0.507 44.588 45.100 -0.007 0.000 0.906 4 G HN -0.145 8.142 8.290 -0.005 0.000 0.563 5 S N 0.741 116.435 115.700 -0.009 0.000 2.608 5 S HA 0.106 4.571 4.470 -0.008 0.000 0.291 5 S C 0.085 174.679 174.600 -0.009 0.000 1.146 5 S CA -0.639 57.555 58.200 -0.009 0.000 1.043 5 S CB 1.051 64.245 63.200 -0.011 0.000 1.037 5 S HN 0.056 8.360 8.310 -0.011 0.000 0.520 6 S N 4.970 120.666 115.700 -0.008 0.000 2.552 6 S HA -0.101 4.365 4.470 -0.007 0.000 0.289 6 S C -0.144 174.451 174.600 -0.009 0.000 1.304 6 S CA 1.157 59.352 58.200 -0.008 0.000 1.063 6 S CB 0.383 63.578 63.200 -0.008 0.000 0.848 6 S HN 0.050 8.355 8.310 -0.008 0.000 0.499 7 G N 4.753 113.548 108.800 -0.007 0.000 2.825 7 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.686 7 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.686 7 G C -1.525 173.371 174.900 -0.007 0.000 1.362 7 G CA -0.395 44.701 45.100 -0.007 0.000 0.975 7 G HN 0.189 8.476 8.290 -0.006 0.000 0.594 8 E N 1.993 122.192 120.200 -0.001 0.000 2.437 8 E HA 0.106 4.447 4.350 -0.015 0.000 0.238 8 E C -1.775 174.828 176.600 0.005 0.000 0.969 8 E CA -0.687 55.711 56.400 -0.004 0.000 0.759 8 E CB 1.203 30.903 29.700 -0.000 0.000 1.283 8 E HN 0.318 8.680 8.360 0.004 0.000 0.416 9 N N 3.978 122.674 118.700 -0.006 0.000 2.936 9 N HA 0.400 5.178 4.740 0.064 0.000 0.243 9 N C -1.090 174.392 175.510 -0.047 0.000 1.149 9 N CA -1.703 51.357 53.050 0.017 0.000 0.914 9 N CB 0.428 38.929 38.487 0.024 0.000 1.179 9 N HN 0.182 8.552 8.380 -0.016 0.000 0.502 10 P HA -0.104 4.138 4.420 -0.296 0.000 0.239 10 P C -1.226 175.668 177.300 -0.676 0.000 1.184 10 P CA 0.775 63.600 63.100 -0.460 0.000 0.760 10 P CB 0.369 31.672 31.700 -0.662 0.000 0.884 11 Y N -1.845 118.501 120.300 0.076 0.000 2.331 11 Y HA 0.185 4.782 4.550 0.078 0.000 0.326 11 Y C -2.188 173.802 175.900 0.149 0.000 1.020 11 Y CA -1.269 56.894 58.100 0.104 0.000 1.136 11 Y CB 1.987 40.515 38.460 0.113 0.000 1.157 11 Y HN -0.730 7.481 8.280 0.047 0.098 0.444 12 E N 4.400 124.749 120.200 0.249 0.000 2.292 12 E HA 0.412 5.067 4.350 0.256 -0.152 0.272 12 E C -1.573 175.152 176.600 0.209 0.000 0.881 12 E CA -2.057 54.468 56.400 0.208 0.000 0.754 12 E CB 2.955 32.719 29.700 0.107 0.000 1.201 12 E HN -0.096 8.389 8.360 0.210 0.000 0.425 13 C N 6.024 125.476 119.300 0.254 0.000 2.705 13 C HA 0.118 4.724 4.460 0.242 0.000 0.382 13 C C -0.067 175.002 174.990 0.132 0.000 1.322 13 C CA 0.549 59.717 59.018 0.250 0.000 2.290 13 C CB 1.470 29.460 27.740 0.417 0.000 2.650 13 C HN 0.584 8.867 8.230 0.278 0.114 0.695 14 S N 2.303 118.049 115.700 0.076 0.000 2.524 14 S HA 0.017 4.504 4.470 0.028 0.000 0.222 14 S C 0.566 175.137 174.600 -0.048 0.000 1.040 14 S CA 1.610 59.820 58.200 0.017 0.000 0.915 14 S CB 0.272 63.479 63.200 0.012 0.000 0.831 14 S HN 0.400 8.759 8.310 0.083 0.000 0.492 15 E N 1.489 121.600 120.200 -0.149 0.000 2.016 15 E HA -0.143 4.073 4.350 -0.224 0.000 0.190 15 E C 1.147 177.617 176.600 -0.217 0.000 0.985 15 E CA 2.283 58.481 56.400 -0.337 0.000 0.802 15 E CB 0.317 29.427 29.700 -0.983 0.000 0.762 15 E HN -0.017 8.271 8.360 -0.119 0.000 0.448 16 C N -4.876 114.352 119.300 -0.120 0.000 2.513 16 C HA 0.348 4.826 4.460 0.030 0.000 0.292 16 C C 0.784 175.813 174.990 0.066 0.000 1.359 16 C CA 0.028 59.082 59.018 0.061 0.000 1.778 16 C CB 1.670 29.564 27.740 0.258 0.000 2.180 16 C HN -0.182 7.981 8.230 -0.112 0.000 0.509 17 G N 0.525 109.381 108.800 0.093 0.000 2.155 17 G HA2 -0.322 3.867 3.960 0.065 0.000 0.135 17 G HA3 -0.322 3.661 3.960 0.039 0.000 0.135 17 G C -0.699 174.232 174.900 0.052 0.000 1.023 17 G CA -0.474 44.665 45.100 0.064 0.000 0.688 17 G HN -0.171 8.206 8.290 0.145 0.000 0.499 18 K N -0.184 120.263 120.400 0.078 0.000 2.120 18 K HA -0.030 4.226 4.320 -0.107 0.000 0.245 18 K C -1.696 174.876 176.600 -0.047 0.000 1.024 18 K CA -0.169 56.080 56.287 -0.063 0.000 0.906 18 K CB 1.387 33.765 32.500 -0.203 0.000 1.051 18 K HN -0.593 7.760 8.250 0.172 0.000 0.491 19 A N -0.109 122.562 122.820 -0.248 0.000 2.381 19 A HA 0.627 5.184 4.320 0.120 -0.165 0.299 19 A C -1.176 176.228 177.584 -0.300 0.000 1.049 19 A CA -0.861 51.115 52.037 -0.101 0.000 0.715 19 A CB 2.129 21.098 19.000 -0.052 0.000 1.222 19 A HN 0.209 8.101 8.150 -0.430 0.000 0.428 20 F N 1.669 121.649 119.950 0.051 0.000 2.594 20 F HA 0.251 4.784 4.527 0.011 0.000 0.335 20 F C -0.429 175.449 175.800 0.130 0.000 1.058 20 F CA -1.238 56.791 58.000 0.049 0.000 0.981 20 F CB 4.315 43.321 39.000 0.010 0.000 1.289 20 F HN 0.062 8.654 8.300 0.487 0.000 0.490 21 N N -1.183 117.688 118.700 0.284 0.000 2.336 21 N HA -0.164 4.713 4.740 0.228 0.000 0.177 21 N C -0.320 175.363 175.510 0.289 0.000 1.018 21 N CA 0.898 54.088 53.050 0.234 0.000 0.878 21 N CB 1.095 39.661 38.487 0.132 0.000 0.997 21 N HN 0.196 8.737 8.380 0.267 0.000 0.433 22 R N -1.766 118.822 120.500 0.147 0.000 2.732 22 R HA 0.187 4.544 4.340 0.028 0.000 0.278 22 R C 0.058 176.011 176.300 -0.580 0.000 0.976 22 R CA -1.431 54.620 56.100 -0.082 0.000 0.963 22 R CB 1.601 31.866 30.300 -0.058 0.000 1.150 22 R HN -0.364 8.005 8.270 0.165 0.000 0.478 23 K N 2.427 122.181 120.400 -1.077 0.000 1.984 23 K HA -0.382 2.755 4.320 -1.972 0.000 0.209 23 K C 0.884 177.152 176.600 -0.553 0.000 1.046 23 K CA 3.925 59.446 56.287 -1.277 0.000 0.934 23 K CB -0.207 31.789 32.500 -0.840 0.000 0.717 23 K HN 0.538 8.359 8.250 -0.716 0.000 0.438 24 D N -1.393 118.800 120.400 -0.345 0.000 2.149 24 D HA -0.349 4.173 4.640 -0.198 0.000 0.194 24 D C 2.345 178.491 176.300 -0.256 0.000 1.001 24 D CA 3.678 57.542 54.000 -0.227 0.000 0.849 24 D CB -1.173 39.539 40.800 -0.146 0.000 0.939 24 D HN 0.348 8.529 8.370 -0.315 0.000 0.449 25 Q N -1.829 117.806 119.800 -0.274 0.000 2.077 25 Q HA -0.285 3.930 4.340 -0.209 0.000 0.206 25 Q C 2.517 178.063 176.000 -0.756 0.000 0.989 25 Q CA 2.959 58.566 55.803 -0.325 0.000 0.853 25 Q CB -0.387 28.291 28.738 -0.100 0.000 0.907 25 Q HN 0.298 8.414 8.270 -0.247 0.006 0.418 26 L N -0.223 120.491 121.223 -0.849 0.000 2.017 26 L HA -0.273 2.981 4.340 -1.811 0.000 0.208 26 L C 1.557 178.197 176.870 -0.384 0.000 1.073 26 L CA 2.892 57.203 54.840 -0.882 0.000 0.745 26 L CB -0.413 41.449 42.059 -0.328 0.000 0.894 26 L HN -0.573 7.226 8.230 -0.591 0.076 0.432 27 I N -0.519 119.886 120.570 -0.275 0.000 2.127 27 I HA -0.555 3.550 4.170 -0.108 0.000 0.241 27 I C 2.474 178.503 176.117 -0.147 0.000 1.075 27 I CA 4.195 65.400 61.300 -0.159 0.000 1.334 27 I CB -0.493 37.425 38.000 -0.137 0.000 1.040 27 I HN 0.077 8.098 8.210 -0.315 0.000 0.405 28 S N -1.433 114.168 115.700 -0.166 0.000 2.400 28 S HA -0.353 4.058 4.470 -0.099 0.000 0.232 28 S C 2.195 176.731 174.600 -0.108 0.000 1.025 28 S CA 3.105 61.233 58.200 -0.120 0.000 0.993 28 S CB -0.223 62.915 63.200 -0.103 0.000 0.808 28 S HN 0.158 8.348 8.310 -0.200 0.000 0.478 29 H N 2.642 121.559 119.070 -0.255 0.000 2.333 29 H HA -0.114 4.376 4.556 -0.110 0.000 0.302 29 H C 2.347 177.602 175.328 -0.122 0.000 1.075 29 H CA 3.174 59.112 56.048 -0.183 0.000 1.348 29 H CB 0.135 29.729 29.762 -0.280 0.000 1.393 29 H HN -0.563 7.462 8.280 -0.207 0.131 0.509 30 Q N -0.231 119.389 119.800 -0.300 0.000 2.217 30 Q HA -0.437 3.788 4.340 -0.190 0.000 0.209 30 Q C 2.692 178.556 176.000 -0.226 0.000 0.988 30 Q CA 3.342 59.019 55.803 -0.210 0.000 0.878 30 Q CB -0.434 28.287 28.738 -0.029 0.000 0.909 30 Q HN 0.364 8.563 8.270 -0.119 0.000 0.424 31 R N -1.495 118.887 120.500 -0.198 0.000 2.133 31 R HA -0.358 3.923 4.340 -0.098 0.000 0.247 31 R C 2.607 178.792 176.300 -0.192 0.000 1.151 31 R CA 3.010 59.022 56.100 -0.147 0.000 0.971 31 R CB -0.453 29.779 30.300 -0.113 0.000 0.866 31 R HN -0.533 7.600 8.270 -0.181 0.029 0.447 32 T N -3.321 111.030 114.554 -0.339 0.000 2.759 32 T HA -0.329 3.886 4.350 -0.226 0.000 0.269 32 T C 0.711 175.201 174.700 -0.351 0.000 1.042 32 T CA 3.398 65.270 62.100 -0.380 0.000 1.140 32 T CB -0.144 68.397 68.868 -0.545 0.000 0.864 32 T HN 0.161 8.021 8.240 -0.413 0.132 0.455 33 H N 0.712 119.695 119.070 -0.145 0.000 2.645 33 H HA 0.109 4.629 4.556 -0.059 0.000 0.300 33 H C -1.157 174.134 175.328 -0.061 0.000 1.065 33 H CA -0.474 55.523 56.048 -0.085 0.000 1.173 33 H CB -0.838 28.875 29.762 -0.082 0.000 1.383 33 H HN -0.302 7.543 8.280 -0.521 0.122 0.566 34 A N -0.450 122.368 122.820 -0.003 0.000 2.459 34 A HA 0.300 4.628 4.320 0.014 0.000 0.296 34 A C -1.923 175.648 177.584 -0.021 0.000 1.039 34 A CA 0.180 52.215 52.037 -0.004 0.000 0.698 34 A CB 2.257 21.250 19.000 -0.012 0.000 1.261 34 A HN -0.525 7.386 8.150 -0.064 0.200 0.405 35 G N 0.136 108.930 108.800 -0.010 0.000 4.341 35 G HA2 0.075 4.024 3.960 -0.018 0.000 0.252 35 G HA3 0.075 4.026 3.960 -0.014 0.000 0.252 35 G C -1.225 173.670 174.900 -0.007 0.000 2.181 35 G CA 0.389 45.481 45.100 -0.013 0.000 0.602 35 G HN 0.004 8.292 8.290 -0.002 0.000 0.346 36 E N 1.034 121.230 120.200 -0.007 0.000 2.376 36 E HA 0.375 4.723 4.350 -0.004 0.000 0.236 36 E C -0.810 175.786 176.600 -0.006 0.000 0.962 36 E CA -0.610 55.787 56.400 -0.005 0.000 0.768 36 E CB -0.300 29.398 29.700 -0.003 0.000 1.236 36 E HN -0.015 8.340 8.360 -0.009 0.000 0.431 37 S N 3.002 118.699 115.700 -0.006 0.000 3.066 37 S HA 0.025 4.491 4.470 -0.007 0.000 0.235 37 S C 0.536 175.133 174.600 -0.005 0.000 0.995 37 S CA 0.210 58.406 58.200 -0.007 0.000 0.835 37 S CB 0.837 64.032 63.200 -0.008 0.000 0.814 37 S HN 0.300 8.606 8.310 -0.006 0.000 0.594 38 G N 3.817 112.614 108.800 -0.005 0.000 2.484 38 G HA2 0.078 4.036 3.960 -0.004 0.000 0.235 38 G HA3 0.078 4.036 3.960 -0.003 0.000 0.235 38 G C -1.751 173.148 174.900 -0.003 0.000 1.282 38 G CA -0.916 44.182 45.100 -0.003 0.000 0.857 38 G HN -0.005 8.282 8.290 -0.005 0.000 0.571 39 P HA -0.064 4.355 4.420 -0.002 0.000 0.267 39 P C -1.130 176.170 177.300 -0.001 0.000 1.328 39 P CA -0.480 62.619 63.100 -0.002 0.000 0.990 39 P CB -0.098 31.601 31.700 -0.002 0.000 1.168 40 S N 3.333 119.032 115.700 -0.001 0.000 2.423 40 S HA -0.010 4.460 4.470 -0.000 0.000 0.302 40 S C -0.057 174.543 174.600 -0.000 0.000 1.143 40 S CA -0.028 58.172 58.200 -0.000 0.000 1.080 40 S CB 0.082 63.282 63.200 0.000 0.000 1.081 40 S HN -0.057 8.252 8.310 -0.001 0.000 0.522 41 S N 7.656 123.356 115.700 -0.000 0.000 2.384 41 S HA 0.053 4.523 4.470 -0.000 0.000 0.217 41 S C 0.131 174.731 174.600 0.000 0.000 1.041 41 S CA 0.230 58.430 58.200 -0.000 0.000 0.948 41 S CB 0.542 63.742 63.200 -0.000 0.000 0.872 41 S HN 0.634 8.944 8.310 -0.000 0.000 0.512 42 G N 0.000 108.800 108.800 0.000 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 42 G CA 0.000 45.100 45.100 0.001 0.000 0.502 42 G HN 0.000 8.290 8.290 0.000 0.000 0.925