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 2jx1_1_A DATA FIRST_RESID 9 DATA SEQUENCE DLKCPTPGCD GSGHITGNYA SHRSLSGCPR A 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 9 D HA 0.000 4.640 4.640 0.001 0.000 0.175 9 D C 0.000 176.303 176.300 0.006 0.000 2.045 9 D CA 0.000 54.001 54.000 0.002 0.000 0.868 9 D CB 0.000 40.802 40.800 0.004 0.000 0.688 10 L N -1.306 119.920 121.223 0.005 0.000 2.554 10 L HA 0.025 4.369 4.340 0.006 0.000 0.226 10 L C -0.947 175.928 176.870 0.007 0.000 1.137 10 L CA 0.486 55.330 54.840 0.006 0.000 0.863 10 L CB 0.309 42.370 42.059 0.003 0.000 0.985 10 L HN 0.095 8.328 8.230 0.004 0.000 0.451 11 K N -4.088 116.319 120.400 0.011 0.000 2.587 11 K HA 0.157 4.486 4.320 0.016 0.000 0.276 11 K C -1.450 175.166 176.600 0.026 0.000 0.956 11 K CA -1.410 54.885 56.287 0.015 0.000 0.857 11 K CB 2.969 35.473 32.500 0.006 0.000 1.431 11 K HN -0.857 7.505 8.250 0.011 -0.105 0.420 12 C N 4.256 123.582 119.300 0.043 0.000 2.596 12 C HA -0.080 4.415 4.460 0.058 0.000 0.414 12 C C -0.409 174.599 174.990 0.029 0.000 1.396 12 C CA -0.479 58.573 59.018 0.056 0.000 1.698 12 C CB -0.850 26.946 27.740 0.094 0.000 2.572 12 C HN 0.612 8.866 8.230 0.040 0.000 0.604 13 P HA -0.049 4.376 4.420 0.009 0.000 0.223 13 P C -0.498 176.809 177.300 0.012 0.000 1.144 13 P CA 0.978 64.085 63.100 0.012 0.000 0.783 13 P CB 0.022 31.726 31.700 0.006 0.000 0.771 14 T N 0.524 115.089 114.554 0.018 0.000 2.769 14 T HA 0.195 4.552 4.350 0.011 0.000 0.293 14 T C -0.661 174.047 174.700 0.013 0.000 0.931 14 T CA -1.904 60.205 62.100 0.016 0.000 1.139 14 T CB -0.407 68.475 68.868 0.024 0.000 0.881 14 T HN -0.433 7.768 8.240 0.026 0.054 0.532 15 P HA -0.201 4.222 4.420 0.004 0.000 0.215 15 P C 1.245 178.548 177.300 0.004 0.000 1.157 15 P CA 1.950 65.053 63.100 0.005 0.000 0.874 15 P CB 0.050 31.752 31.700 0.003 0.000 0.790 16 G N -5.280 103.523 108.800 0.005 0.000 2.813 16 G HA2 -0.083 3.877 3.960 0.002 0.000 0.209 16 G HA3 -0.083 3.879 3.960 0.004 0.000 0.209 16 G C -1.003 173.899 174.900 0.004 0.000 1.150 16 G CA -0.638 44.464 45.100 0.004 0.000 0.785 16 G HN 0.091 8.384 8.290 0.006 0.000 0.535 17 C N 2.757 122.062 119.300 0.008 0.000 2.415 17 C HA 0.024 4.541 4.460 0.007 -0.053 0.369 17 C C -0.354 174.633 174.990 -0.006 0.000 1.279 17 C CA -0.120 58.904 59.018 0.010 0.000 1.886 17 C CB 1.409 29.169 27.740 0.034 0.000 2.468 17 C HN -0.535 7.513 8.230 0.011 0.188 0.553 18 D N 7.805 128.191 120.400 -0.023 0.000 2.183 18 D HA -0.133 4.492 4.640 -0.025 0.000 0.205 18 D C 0.482 176.740 176.300 -0.070 0.000 0.962 18 D CA 1.643 55.621 54.000 -0.036 0.000 0.849 18 D CB 0.271 41.050 40.800 -0.034 0.000 0.978 18 D HN 0.487 8.844 8.370 -0.022 0.000 0.488 19 G N -2.364 106.359 108.800 -0.128 0.000 2.213 19 G HA2 -0.344 3.351 3.960 -0.443 0.000 0.226 19 G HA3 -0.344 3.571 3.960 -0.195 -0.071 0.226 19 G C -0.985 173.700 174.900 -0.358 0.000 0.992 19 G CA 0.145 45.071 45.100 -0.289 0.000 0.632 19 G HN -0.140 8.086 8.290 -0.106 0.000 0.511 20 S N 3.811 119.402 115.700 -0.183 0.000 3.363 20 S HA 0.204 4.674 4.470 -0.131 -0.079 0.267 20 S C -0.807 173.744 174.600 -0.081 0.000 1.288 20 S CA -0.124 58.004 58.200 -0.119 0.000 0.948 20 S CB -0.845 62.319 63.200 -0.060 0.000 1.397 20 S HN -0.648 7.893 8.310 -0.128 -0.307 0.493 21 G N 1.520 110.267 108.800 -0.088 0.000 2.343 21 G HA2 -0.109 3.894 3.960 0.072 0.000 0.289 21 G HA3 -0.109 3.869 3.960 0.030 0.000 0.289 21 G C -3.676 171.342 174.900 0.197 0.000 1.295 21 G CA 0.242 45.366 45.100 0.041 0.000 0.869 21 G HN -0.714 7.464 8.290 -0.187 0.000 0.522 22 H N -2.061 117.079 119.070 0.117 0.000 3.003 22 H HA 0.444 5.353 4.556 0.293 -0.177 0.327 22 H C -0.213 175.193 175.328 0.130 0.000 1.353 22 H CA -1.090 55.082 56.048 0.206 0.000 1.142 22 H CB 3.218 33.149 29.762 0.283 0.000 1.864 22 H HN -0.057 8.342 8.280 0.198 0.000 0.529 23 I N 1.127 121.453 120.570 -0.406 0.000 2.260 23 I HA -0.089 4.023 4.170 -0.098 0.000 0.237 23 I C 1.139 177.183 176.117 -0.123 0.000 1.075 23 I CA 1.882 63.042 61.300 -0.232 0.000 1.376 23 I CB -0.784 37.064 38.000 -0.254 0.000 1.107 23 I HN 0.340 7.924 8.210 -1.043 0.000 0.420 24 T N -2.036 112.425 114.554 -0.155 0.000 2.821 24 T HA -0.133 4.232 4.350 0.025 0.000 0.267 24 T C 0.399 175.204 174.700 0.175 0.000 1.046 24 T CA 0.714 62.850 62.100 0.061 0.000 1.139 24 T CB 0.250 69.193 68.868 0.124 0.000 0.871 24 T HN -0.104 7.857 8.240 -0.464 0.000 0.454 25 G N 0.863 109.904 108.800 0.402 0.000 2.226 25 G HA2 -0.261 3.872 3.960 0.288 0.000 0.176 25 G HA3 -0.261 3.789 3.960 0.150 0.000 0.176 25 G C -0.687 174.307 174.900 0.157 0.000 1.042 25 G CA -0.334 44.928 45.100 0.269 0.000 0.732 25 G HN -0.331 8.418 8.290 0.765 0.000 0.494 26 N N -0.919 117.869 118.700 0.147 0.000 2.373 26 N HA 0.015 4.618 4.740 -0.228 0.000 0.181 26 N C -1.083 173.990 175.510 -0.728 0.000 1.082 26 N CA 0.985 53.837 53.050 -0.331 0.000 0.885 26 N CB 1.517 39.767 38.487 -0.394 0.000 0.977 26 N HN -0.139 8.661 8.380 0.699 0.000 0.462 27 Y N -4.038 116.093 120.300 -0.282 0.000 2.553 27 Y HA 0.106 4.589 4.550 -0.112 0.000 0.347 27 Y C -1.451 174.435 175.900 -0.023 0.000 1.019 27 Y CA -1.208 56.793 58.100 -0.164 0.000 1.032 27 Y CB 2.966 41.302 38.460 -0.207 0.000 1.284 27 Y HN -0.810 7.357 8.280 -0.103 0.051 0.466 28 A N -0.588 122.319 122.820 0.146 0.000 2.063 28 A HA 0.142 4.514 4.320 0.086 0.000 0.211 28 A C -0.907 176.710 177.584 0.055 0.000 1.177 28 A CA 0.825 52.913 52.037 0.085 0.000 0.759 28 A CB 0.569 19.597 19.000 0.046 0.000 0.857 28 A HN 0.429 8.669 8.150 0.151 0.000 0.468 29 S N -4.295 111.442 115.700 0.063 0.000 2.543 29 S HA 0.627 5.198 4.470 -0.145 -0.188 0.273 29 S C -1.651 172.947 174.600 -0.003 0.000 1.152 29 S CA -0.500 57.677 58.200 -0.039 0.000 0.910 29 S CB 2.589 65.773 63.200 -0.027 0.000 1.105 29 S HN -0.689 7.700 8.310 0.132 0.000 0.465 30 H N 0.766 119.820 119.070 -0.026 0.000 2.960 30 H HA 0.440 4.941 4.556 -0.091 0.000 0.338 30 H C -1.774 173.516 175.328 -0.063 0.000 1.261 30 H CA -0.777 55.212 56.048 -0.098 0.000 1.136 30 H CB 2.397 32.010 29.762 -0.248 0.000 1.875 30 H HN 1.008 8.891 8.280 -0.480 0.109 0.550 31 R N -2.120 118.482 120.500 0.170 0.000 2.661 31 R HA 0.282 4.682 4.340 0.101 0.000 0.429 31 R C -1.106 175.243 176.300 0.083 0.000 1.044 31 R CA -0.687 55.475 56.100 0.103 0.000 1.065 31 R CB 0.764 31.085 30.300 0.037 0.000 1.377 31 R HN 0.329 8.673 8.270 0.124 0.000 0.600 32 S N -2.195 113.567 115.700 0.103 0.000 2.819 32 S HA 0.254 4.723 4.470 -0.002 0.000 0.299 32 S C -1.348 173.205 174.600 -0.079 0.000 1.192 32 S CA -1.188 56.996 58.200 -0.027 0.000 0.847 32 S CB 1.879 65.018 63.200 -0.102 0.000 1.224 32 S HN -0.400 8.081 8.310 0.285 0.000 0.537 33 L N 0.635 121.801 121.223 -0.096 0.000 2.672 33 L HA 0.153 4.462 4.340 -0.051 0.000 0.236 33 L C 0.651 177.424 176.870 -0.161 0.000 1.186 33 L CA -0.087 54.699 54.840 -0.090 0.000 0.977 33 L CB -0.358 41.673 42.059 -0.047 0.000 1.203 33 L HN 0.272 8.455 8.230 -0.079 0.000 0.448 34 S N 1.359 116.869 115.700 -0.316 0.000 4.139 34 S HA -0.050 4.328 4.470 -0.154 0.000 0.215 34 S C -0.228 174.207 174.600 -0.276 0.000 1.390 34 S CA 0.307 58.327 58.200 -0.300 0.000 0.885 34 S CB -1.029 61.935 63.200 -0.393 0.000 1.560 34 S HN -0.413 7.534 8.310 -0.402 0.121 0.449 35 G N 3.181 111.895 108.800 -0.144 0.000 2.401 35 G HA2 -0.375 3.505 3.960 -0.132 0.000 0.283 35 G HA3 -0.375 3.436 3.960 -0.248 0.000 0.283 35 G C -1.002 173.895 174.900 -0.006 0.000 1.117 35 G CA -0.297 44.719 45.100 -0.140 0.000 1.051 35 G HN -0.341 7.830 8.290 -0.118 0.048 0.510 36 C N 0.956 120.287 119.300 0.052 0.000 2.651 36 C HA -0.004 4.766 4.460 0.516 0.000 0.410 36 C C 0.749 175.807 174.990 0.113 0.000 1.372 36 C CA -2.701 56.445 59.018 0.214 0.000 1.707 36 C CB -0.830 26.993 27.740 0.137 0.000 2.501 36 C HN 0.095 8.318 8.230 -0.012 0.000 0.598 37 P HA -0.150 4.289 4.420 0.032 0.000 0.217 37 P C -0.485 176.831 177.300 0.026 0.000 1.150 37 P CA 1.491 64.622 63.100 0.052 0.000 0.832 37 P CB 0.274 32.001 31.700 0.045 0.000 0.787 38 R N -0.890 119.626 120.500 0.027 0.000 2.587 38 R HA 0.252 4.598 4.340 0.011 0.000 0.283 38 R C -1.586 174.725 176.300 0.019 0.000 1.472 38 R CA -1.039 55.070 56.100 0.016 0.000 1.578 38 R CB -0.298 30.006 30.300 0.007 0.000 1.130 38 R HN -0.182 8.111 8.270 0.038 0.000 0.602 39 A N 0.000 122.830 122.820 0.017 0.000 2.254 39 A HA 0.000 4.331 4.320 0.019 0.000 0.244 39 A CA 0.000 52.046 52.037 0.014 0.000 0.836 39 A CB 0.000 19.007 19.000 0.012 0.000 0.831 39 A HN 0.000 8.158 8.150 0.013 0.000 0.486