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 1qx8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELA DICESLHDHA DELYRSCLAR DATA SEQUENCE F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 T N 1.059 115.605 114.554 -0.014 0.000 2.701 2 T HA 0.530 4.879 4.350 -0.002 0.000 0.303 2 T C 1.210 175.901 174.700 -0.016 0.000 1.030 2 T CA 0.473 62.565 62.100 -0.013 0.000 1.010 2 T CB 0.856 69.717 68.868 -0.012 0.000 1.007 2 T HN 0.864 nan 8.240 nan 0.000 0.532 3 K N 0.202 120.594 120.400 -0.013 0.000 2.026 3 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 3 K C 2.398 178.986 176.600 -0.019 0.000 1.048 3 K CA 1.846 58.124 56.287 -0.014 0.000 0.929 3 K CB -1.511 30.983 32.500 -0.010 0.000 0.713 3 K HN 0.657 nan 8.250 nan 0.000 0.439 4 Q N 0.273 120.062 119.800 -0.018 0.000 2.124 4 Q HA -0.089 4.249 4.340 -0.002 0.000 0.202 4 Q C 2.083 178.066 176.000 -0.028 0.000 0.977 4 Q CA 1.876 57.667 55.803 -0.021 0.000 0.850 4 Q CB -0.275 28.453 28.738 -0.016 0.000 0.901 4 Q HN 0.823 nan 8.270 nan 0.000 0.429 5 E N 0.078 120.262 120.200 -0.027 0.000 2.038 5 E HA -0.225 4.123 4.350 -0.002 0.000 0.195 5 E C 1.904 178.477 176.600 -0.044 0.000 1.000 5 E CA 1.471 57.852 56.400 -0.032 0.000 0.803 5 E CB -0.049 29.636 29.700 -0.026 0.000 0.750 5 E HN 0.179 nan 8.360 nan 0.000 0.448 6 K N 0.193 120.567 120.400 -0.043 0.000 2.032 6 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 6 K C 2.093 178.642 176.600 -0.084 0.000 1.048 6 K CA 2.011 58.264 56.287 -0.057 0.000 0.927 6 K CB -0.253 32.222 32.500 -0.043 0.000 0.712 6 K HN 0.003 nan 8.250 nan 0.000 0.441 7 T N 0.564 115.076 114.554 -0.069 0.000 2.684 7 T HA -0.185 4.163 4.350 -0.002 0.000 0.267 7 T C 1.866 176.504 174.700 -0.103 0.000 1.036 7 T CA 1.493 63.545 62.100 -0.081 0.000 1.148 7 T CB -0.537 68.304 68.868 -0.045 0.000 0.863 7 T HN 0.452 nan 8.240 nan 0.000 0.436 8 A N 0.821 123.594 122.820 -0.078 0.000 1.908 8 A HA -0.039 4.279 4.320 -0.002 0.000 0.218 8 A C 2.254 179.775 177.584 -0.105 0.000 1.181 8 A CA 1.301 53.294 52.037 -0.075 0.000 0.627 8 A CB -0.841 18.129 19.000 -0.051 0.000 0.818 8 A HN 0.375 nan 8.150 nan 0.000 0.445 9 L N 0.190 121.344 121.223 -0.116 0.000 1.976 9 L HA -0.187 4.151 4.340 -0.002 0.000 0.209 9 L C 2.236 178.960 176.870 -0.244 0.000 1.071 9 L CA 1.949 56.707 54.840 -0.137 0.000 0.746 9 L CB -0.674 41.322 42.059 -0.106 0.000 0.890 9 L HN 0.342 nan 8.230 nan 0.000 0.432 10 N N -0.839 117.657 118.700 -0.340 0.000 2.037 10 N HA -0.232 4.507 4.740 -0.002 0.000 0.196 10 N C 1.746 176.734 175.510 -0.870 0.000 1.034 10 N CA 1.695 54.310 53.050 -0.726 0.000 0.861 10 N CB -0.347 37.777 38.487 -0.605 0.000 1.039 10 N HN 0.218 nan 8.380 nan 0.000 0.427 11 M N 0.537 119.885 119.600 -0.420 0.000 2.086 11 M HA -0.015 4.463 4.480 -0.002 0.000 0.261 11 M C 2.226 178.451 176.300 -0.124 0.000 1.067 11 M CA 1.124 56.297 55.300 -0.212 0.000 1.116 11 M CB -1.468 31.080 32.600 -0.087 0.000 1.348 11 M HN 0.144 nan 8.290 nan 0.000 0.407 12 A N -0.099 122.649 122.820 -0.120 0.000 1.877 12 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 12 A C 2.427 179.988 177.584 -0.038 0.000 1.186 12 A CA 1.682 53.684 52.037 -0.059 0.000 0.620 12 A CB -0.743 18.224 19.000 -0.056 0.000 0.822 12 A HN 0.419 nan 8.150 nan 0.000 0.443 13 R N -1.126 119.321 120.500 -0.087 0.000 2.103 13 R HA -0.149 4.189 4.340 -0.002 0.000 0.242 13 R C 1.982 178.372 176.300 0.149 0.000 1.142 13 R CA 1.965 58.056 56.100 -0.015 0.000 0.960 13 R CB -0.475 29.777 30.300 -0.079 0.000 0.858 13 R HN 0.683 nan 8.270 nan 0.000 0.439 14 F N -0.033 119.916 119.950 -0.001 0.000 2.146 14 F HA -0.174 4.350 4.527 -0.004 0.000 0.298 14 F C 2.373 178.172 175.800 -0.001 0.000 1.096 14 F CA 0.367 58.367 58.000 -0.001 0.000 1.275 14 F CB -0.125 38.874 39.000 -0.001 0.000 1.008 14 F HN 0.023 nan 8.300 nan 0.000 0.480 15 I N -0.289 120.393 120.570 0.188 0.000 2.252 15 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 15 I C 2.656 178.817 176.117 0.074 0.000 1.102 15 I CA 0.948 62.311 61.300 0.104 0.000 1.385 15 I CB -0.417 37.620 38.000 0.062 0.000 1.064 15 I HN 0.030 nan 8.210 nan 0.000 0.414 16 R N 0.327 120.868 120.500 0.067 0.000 2.083 16 R HA -0.213 4.125 4.340 -0.002 0.000 0.237 16 R C 2.567 178.899 176.300 0.053 0.000 1.137 16 R CA 2.130 58.259 56.100 0.048 0.000 0.951 16 R CB -0.383 29.940 30.300 0.039 0.000 0.851 16 R HN 0.336 nan 8.270 nan 0.000 0.434 17 S N 0.246 115.992 115.700 0.077 0.000 2.371 17 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 17 S C 1.819 176.444 174.600 0.040 0.000 1.029 17 S CA 1.097 59.334 58.200 0.061 0.000 0.978 17 S CB 0.008 63.258 63.200 0.084 0.000 0.833 17 S HN 0.397 nan 8.310 nan 0.000 0.466 18 Q N 0.432 120.261 119.800 0.048 0.000 2.170 18 Q HA -0.078 4.261 4.340 -0.002 0.000 0.203 18 Q C 2.389 178.402 176.000 0.021 0.000 0.976 18 Q CA 1.811 57.629 55.803 0.025 0.000 0.858 18 Q CB -0.539 28.216 28.738 0.029 0.000 0.907 18 Q HN 0.898 nan 8.270 nan 0.000 0.433 19 T N -0.813 113.757 114.554 0.027 0.000 2.867 19 T HA -0.054 4.295 4.350 -0.002 0.000 0.268 19 T C 1.843 176.551 174.700 0.014 0.000 1.057 19 T CA 0.569 62.680 62.100 0.019 0.000 1.136 19 T CB -0.224 68.656 68.868 0.019 0.000 0.874 19 T HN 0.143 nan 8.240 nan 0.000 0.466 20 L N 0.829 122.061 121.223 0.015 0.000 2.093 20 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 20 L C 3.118 179.992 176.870 0.007 0.000 1.085 20 L CA 1.419 56.266 54.840 0.011 0.000 0.755 20 L CB -1.044 41.023 42.059 0.013 0.000 0.904 20 L HN 0.318 nan 8.230 nan 0.000 0.435 21 T N 0.134 114.691 114.554 0.006 0.000 2.708 21 T HA -0.191 4.157 4.350 -0.002 0.000 0.266 21 T C 1.837 176.537 174.700 0.000 0.000 1.037 21 T CA 1.174 63.274 62.100 0.000 0.000 1.146 21 T CB -0.218 68.647 68.868 -0.004 0.000 0.865 21 T HN 0.074 nan 8.240 nan 0.000 0.435 22 L N 0.821 122.046 121.223 0.002 0.000 2.046 22 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 22 L C 2.098 178.969 176.870 0.002 0.000 1.077 22 L CA 1.400 56.241 54.840 0.002 0.000 0.747 22 L CB -0.809 41.252 42.059 0.004 0.000 0.896 22 L HN 0.149 nan 8.230 nan 0.000 0.432 23 L N -0.552 120.673 121.223 0.003 0.000 1.994 23 L HA -0.205 4.133 4.340 -0.002 0.000 0.208 23 L C 2.638 179.509 176.870 0.002 0.000 1.071 23 L CA 1.765 56.606 54.840 0.003 0.000 0.745 23 L CB -1.346 40.715 42.059 0.004 0.000 0.892 23 L HN 0.360 nan 8.230 nan 0.000 0.431 24 E N -0.089 120.112 120.200 0.002 0.000 2.097 24 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 24 E C 2.055 178.655 176.600 0.000 0.000 1.000 24 E CA 1.366 57.767 56.400 0.001 0.000 0.804 24 E CB 0.004 29.704 29.700 0.001 0.000 0.740 24 E HN 0.091 nan 8.360 nan 0.000 0.454 25 K N -0.406 119.994 120.400 -0.001 0.000 2.211 25 K HA -0.026 4.293 4.320 -0.002 0.000 0.203 25 K C 1.731 178.330 176.600 -0.001 0.000 1.050 25 K CA 0.405 56.691 56.287 -0.001 0.000 0.945 25 K CB -0.350 32.148 32.500 -0.003 0.000 0.732 25 K HN 0.145 nan 8.250 nan 0.000 0.451 26 L N 1.198 122.421 121.223 -0.000 0.000 2.072 26 L HA -0.082 4.256 4.340 -0.002 0.000 0.205 26 L C 1.425 178.296 176.870 0.001 0.000 1.079 26 L CA 1.509 56.349 54.840 -0.000 0.000 0.752 26 L CB -1.074 40.984 42.059 -0.000 0.000 0.906 26 L HN 0.197 nan 8.230 nan 0.000 0.436 27 N N 0.174 118.875 118.700 0.001 0.000 2.094 27 N HA -0.226 4.513 4.740 -0.002 0.000 0.191 27 N C 1.692 177.204 175.510 0.004 0.000 1.023 27 N CA 1.440 54.491 53.050 0.002 0.000 0.857 27 N CB -0.118 38.370 38.487 0.003 0.000 1.013 27 N HN 0.506 nan 8.380 nan 0.000 0.426 28 E N 0.277 120.479 120.200 0.003 0.000 2.106 28 E HA -0.027 4.322 4.350 -0.002 0.000 0.192 28 E C 1.849 178.451 176.600 0.004 0.000 0.984 28 E CA 0.388 56.789 56.400 0.003 0.000 0.806 28 E CB 0.002 29.703 29.700 0.001 0.000 0.750 28 E HN 0.226 nan 8.360 nan 0.000 0.458 29 L N 0.557 121.781 121.223 0.002 0.000 2.141 29 L HA -0.106 4.232 4.340 -0.002 0.000 0.209 29 L C 2.460 179.334 176.870 0.006 0.000 1.094 29 L CA 1.276 56.117 54.840 0.003 0.000 0.763 29 L CB -0.939 41.120 42.059 0.001 0.000 0.908 29 L HN 0.158 nan 8.230 nan 0.000 0.437 30 A N -0.216 122.607 122.820 0.005 0.000 1.930 30 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 30 A C 1.920 179.512 177.584 0.014 0.000 1.175 30 A CA 1.567 53.607 52.037 0.006 0.000 0.627 30 A CB -0.360 18.642 19.000 0.003 0.000 0.815 30 A HN 0.319 nan 8.150 nan 0.000 0.443 31 D N 0.155 120.564 120.400 0.015 0.000 2.117 31 D HA -0.120 4.518 4.640 -0.002 0.000 0.197 31 D C 1.794 178.111 176.300 0.028 0.000 0.987 31 D CA 1.242 55.255 54.000 0.022 0.000 0.829 31 D CB -0.330 40.481 40.800 0.018 0.000 0.961 31 D HN 0.524 nan 8.370 nan 0.000 0.460 32 I N 0.301 120.883 120.570 0.019 0.000 2.315 32 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 32 I C 2.450 178.585 176.117 0.031 0.000 1.117 32 I CA 0.564 61.874 61.300 0.018 0.000 1.404 32 I CB -0.120 37.882 38.000 0.004 0.000 1.071 32 I HN 0.049 nan 8.210 nan 0.000 0.419 33 C N 0.596 119.914 119.300 0.030 0.000 2.429 33 C HA -0.118 4.341 4.460 -0.002 0.000 0.277 33 C C 2.710 177.746 174.990 0.076 0.000 1.262 33 C CA 0.731 59.774 59.018 0.042 0.000 1.733 33 C CB -0.945 26.808 27.740 0.022 0.000 2.010 33 C HN 0.483 nan 8.230 nan 0.000 0.483 34 E N 0.413 120.655 120.200 0.069 0.000 2.072 34 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 34 E C 2.322 179.008 176.600 0.145 0.000 0.985 34 E CA 1.413 57.874 56.400 0.102 0.000 0.801 34 E CB -0.423 29.317 29.700 0.066 0.000 0.750 34 E HN 0.634 nan 8.360 nan 0.000 0.452 35 S N 0.811 116.585 115.700 0.124 0.000 2.382 35 S HA -0.105 4.364 4.470 -0.002 0.000 0.228 35 S C 2.109 176.860 174.600 0.253 0.000 1.027 35 S CA 0.601 58.913 58.200 0.185 0.000 0.991 35 S CB -0.137 63.143 63.200 0.132 0.000 0.823 35 S HN 0.150 nan 8.310 nan 0.000 0.469 36 L N 0.934 122.239 121.223 0.137 0.000 2.017 36 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 36 L C 2.773 179.732 176.870 0.147 0.000 1.073 36 L CA 1.936 56.842 54.840 0.110 0.000 0.745 36 L CB -0.782 41.315 42.059 0.064 0.000 0.894 36 L HN 0.540 nan 8.230 nan 0.000 0.432 37 H N 0.285 119.396 119.070 0.067 0.000 2.319 37 H HA -0.206 4.348 4.556 -0.002 0.000 0.299 37 H C 1.689 177.050 175.328 0.056 0.000 1.092 37 H CA 2.168 58.245 56.048 0.048 0.000 1.302 37 H CB 0.166 29.943 29.762 0.025 0.000 1.373 37 H HN 0.337 nan 8.280 nan 0.000 0.497 38 D N -0.281 120.109 120.400 -0.017 0.000 2.123 38 D HA -0.126 4.513 4.640 -0.002 0.000 0.196 38 D C 2.161 178.369 176.300 -0.154 0.000 0.992 38 D CA 1.256 55.190 54.000 -0.110 0.000 0.833 38 D CB -0.579 40.197 40.800 -0.040 0.000 0.954 38 D HN 0.568 nan 8.370 nan 0.000 0.455 39 H N 0.381 119.419 119.070 -0.054 0.000 2.357 39 H HA 0.084 4.639 4.556 -0.003 0.000 0.301 39 H C 2.054 177.352 175.328 -0.051 0.000 1.082 39 H CA 1.477 57.502 56.048 -0.038 0.000 1.342 39 H CB -0.275 29.477 29.762 -0.015 0.000 1.389 39 H HN 0.117 nan 8.280 nan 0.000 0.511 40 A N 0.510 123.354 122.820 0.041 0.000 1.940 40 A HA -0.270 4.048 4.320 -0.002 0.000 0.219 40 A C 2.036 179.592 177.584 -0.047 0.000 1.176 40 A CA 2.156 54.187 52.037 -0.009 0.000 0.631 40 A CB -0.623 18.363 19.000 -0.022 0.000 0.814 40 A HN 0.518 nan 8.150 nan 0.000 0.446 41 D N -0.892 119.407 120.400 -0.169 0.000 2.117 41 D HA -0.135 4.503 4.640 -0.002 0.000 0.198 41 D C 1.959 178.253 176.300 -0.011 0.000 0.982 41 D CA 1.352 55.283 54.000 -0.115 0.000 0.828 41 D CB -0.047 40.597 40.800 -0.261 0.000 0.967 41 D HN 0.387 nan 8.370 nan 0.000 0.464 42 E N -0.099 120.067 120.200 -0.055 0.000 2.106 42 E HA -0.140 4.208 4.350 -0.002 0.000 0.192 42 E C 2.172 178.767 176.600 -0.009 0.000 0.984 42 E CA 0.308 56.682 56.400 -0.043 0.000 0.806 42 E CB -0.383 29.264 29.700 -0.088 0.000 0.750 42 E HN 0.327 nan 8.360 nan 0.000 0.458 43 L N 0.602 121.836 121.223 0.018 0.000 2.012 43 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 43 L C 2.394 179.295 176.870 0.051 0.000 1.073 43 L CA 1.804 56.666 54.840 0.037 0.000 0.748 43 L CB -0.959 41.133 42.059 0.055 0.000 0.891 43 L HN 0.101 nan 8.230 nan 0.000 0.431 44 Y N 0.524 120.798 120.300 -0.044 0.000 2.145 44 Y HA -0.217 4.333 4.550 -0.001 0.000 0.286 44 Y C 2.680 178.559 175.900 -0.036 0.000 1.145 44 Y CA 2.009 60.081 58.100 -0.046 0.000 1.148 44 Y CB -0.299 38.131 38.460 -0.051 0.000 0.981 44 Y HN 0.167 nan 8.280 nan 0.000 0.507 45 R N -0.468 119.944 120.500 -0.147 0.000 2.115 45 R HA -0.111 4.228 4.340 -0.002 0.000 0.230 45 R C 2.411 178.612 176.300 -0.164 0.000 1.111 45 R CA 1.348 57.321 56.100 -0.212 0.000 0.976 45 R CB -0.367 29.897 30.300 -0.060 0.000 0.870 45 R HN 0.252 nan 8.270 nan 0.000 0.445 46 S N 0.270 115.910 115.700 -0.101 0.000 2.368 46 S HA -0.155 4.313 4.470 -0.002 0.000 0.225 46 S C 2.101 176.654 174.600 -0.079 0.000 1.030 46 S CA 1.138 59.297 58.200 -0.068 0.000 0.999 46 S CB -0.206 62.974 63.200 -0.034 0.000 0.844 46 S HN 0.436 nan 8.310 nan 0.000 0.459 47 C N 1.014 120.246 119.300 -0.113 0.000 2.446 47 C HA 0.063 4.522 4.460 -0.002 0.000 0.277 47 C C 2.467 177.375 174.990 -0.137 0.000 1.275 47 C CA 0.187 59.140 59.018 -0.109 0.000 1.727 47 C CB -1.304 26.369 27.740 -0.112 0.000 2.010 47 C HN 0.438 nan 8.230 nan 0.000 0.486 48 L N 1.877 122.930 121.223 -0.283 0.000 2.012 48 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 48 L C 2.676 179.534 176.870 -0.020 0.000 1.073 48 L CA 2.343 57.058 54.840 -0.207 0.000 0.748 48 L CB -1.287 40.543 42.059 -0.382 0.000 0.891 48 L HN 0.303 nan 8.230 nan 0.000 0.431 49 A N -0.789 121.997 122.820 -0.057 0.000 1.978 49 A HA -0.277 4.042 4.320 -0.002 0.000 0.220 49 A C 2.416 180.008 177.584 0.013 0.000 1.170 49 A CA 1.906 53.932 52.037 -0.018 0.000 0.636 49 A CB -0.534 18.446 19.000 -0.033 0.000 0.810 49 A HN 0.475 nan 8.150 nan 0.000 0.448 50 R N -0.608 119.909 120.500 0.028 0.000 2.070 50 R HA 0.004 4.343 4.340 -0.002 0.000 0.227 50 R C 1.113 177.473 176.300 0.101 0.000 1.147 50 R CA 1.409 57.541 56.100 0.052 0.000 0.924 50 R CB -0.679 29.652 30.300 0.051 0.000 0.827 50 R HN 0.481 nan 8.270 nan 0.000 0.431 51 F N 0.000 119.921 119.950 -0.048 0.000 2.286 51 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 51 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 51 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 51 F HN 0.000 nan 8.300 nan 0.000 0.574