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 1deb_1_B DATA FIRST_RESID 3 DATA SEQUENCE AASYDQLLKQ VEALKMENSN LRQELEDNSN HLTKLETEAS NMKEVLKQLQ DATA SEQUENCE GSI 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.592 177.584 0.014 0.000 1.274 3 A CA 0.000 52.044 52.037 0.012 0.000 0.836 3 A CB 0.000 19.005 19.000 0.009 0.000 0.831 4 A N 0.501 123.329 122.820 0.013 0.000 2.322 4 A HA 0.708 5.028 4.320 0.000 0.000 0.269 4 A C 0.729 178.329 177.584 0.027 0.000 1.094 4 A CA 0.617 52.661 52.037 0.013 0.000 0.807 4 A CB 0.430 19.431 19.000 0.001 0.000 1.047 4 A HN 1.285 nan 8.150 nan 0.000 0.487 5 S N -0.357 115.361 115.700 0.030 0.000 2.645 5 S HA 0.265 4.735 4.470 0.000 0.000 0.266 5 S C 0.919 175.566 174.600 0.079 0.000 1.258 5 S CA -0.060 58.176 58.200 0.061 0.000 0.990 5 S CB 0.220 63.453 63.200 0.055 0.000 0.967 5 S HN 0.708 nan 8.310 nan 0.000 0.556 6 Y N 1.325 121.625 120.300 0.000 0.000 2.133 6 Y HA -0.045 4.505 4.550 0.000 0.000 0.287 6 Y C 2.249 178.149 175.900 0.000 0.000 1.134 6 Y CA 2.282 60.382 58.100 0.000 0.000 1.133 6 Y CB -0.382 38.078 38.460 0.000 0.000 0.987 6 Y HN 0.812 nan 8.280 nan 0.000 0.502 7 D N -0.250 120.215 120.400 0.109 0.000 2.309 7 D HA -0.165 4.475 4.640 0.000 0.000 0.212 7 D C 1.701 177.964 176.300 -0.062 0.000 0.968 7 D CA 1.046 55.050 54.000 0.008 0.000 0.882 7 D CB 0.062 40.906 40.800 0.072 0.000 0.918 7 D HN 0.593 nan 8.370 nan 0.000 0.503 8 Q N -0.398 119.375 119.800 -0.044 0.000 2.137 8 Q HA 0.004 4.344 4.340 0.000 0.000 0.198 8 Q C 2.510 178.461 176.000 -0.082 0.000 0.960 8 Q CA 0.417 56.192 55.803 -0.046 0.000 0.847 8 Q CB 0.222 28.950 28.738 -0.017 0.000 0.915 8 Q HN 0.326 nan 8.270 nan 0.000 0.448 9 L N 0.260 121.406 121.223 -0.128 0.000 2.141 9 L HA -0.188 4.152 4.340 0.000 0.000 0.209 9 L C 2.238 179.002 176.870 -0.176 0.000 1.094 9 L CA 0.370 55.124 54.840 -0.143 0.000 0.763 9 L CB -0.251 41.703 42.059 -0.176 0.000 0.908 9 L HN 0.244 nan 8.230 nan 0.000 0.437 10 L N 0.328 121.401 121.223 -0.249 0.000 2.046 10 L HA -0.230 4.110 4.340 0.000 0.000 0.208 10 L C 2.530 179.333 176.870 -0.112 0.000 1.077 10 L CA 1.815 56.525 54.840 -0.218 0.000 0.747 10 L CB -0.555 41.350 42.059 -0.257 0.000 0.896 10 L HN 0.138 nan 8.230 nan 0.000 0.432 11 K N -1.336 119.015 120.400 -0.082 0.000 2.217 11 K HA -0.158 4.162 4.320 0.000 0.000 0.202 11 K C 2.011 178.583 176.600 -0.046 0.000 1.051 11 K CA 1.103 57.361 56.287 -0.049 0.000 0.952 11 K CB 0.038 32.518 32.500 -0.033 0.000 0.736 11 K HN 0.471 nan 8.250 nan 0.000 0.453 12 Q N -0.089 119.677 119.800 -0.057 0.000 2.123 12 Q HA -0.096 4.244 4.340 0.000 0.000 0.199 12 Q C 2.057 178.029 176.000 -0.046 0.000 0.966 12 Q CA 1.163 56.938 55.803 -0.047 0.000 0.845 12 Q CB 0.193 28.902 28.738 -0.048 0.000 0.907 12 Q HN 0.132 nan 8.270 nan 0.000 0.439 13 V N 1.557 121.435 119.914 -0.060 0.000 2.237 13 V HA -0.292 3.828 4.120 0.000 0.000 0.245 13 V C 1.909 177.981 176.094 -0.036 0.000 1.046 13 V CA 2.156 64.426 62.300 -0.050 0.000 1.007 13 V CB -0.583 31.203 31.823 -0.061 0.000 0.638 13 V HN 0.388 nan 8.190 nan 0.000 0.445 14 E N 0.568 120.746 120.200 -0.037 0.000 2.070 14 E HA -0.267 4.083 4.350 0.000 0.000 0.197 14 E C 2.273 178.860 176.600 -0.021 0.000 1.004 14 E CA 1.547 57.931 56.400 -0.026 0.000 0.805 14 E CB -0.449 29.236 29.700 -0.025 0.000 0.744 14 E HN 0.614 nan 8.360 nan 0.000 0.451 15 A N 1.219 124.026 122.820 -0.022 0.000 1.858 15 A HA -0.156 4.164 4.320 0.000 0.000 0.216 15 A C 2.253 179.828 177.584 -0.015 0.000 1.190 15 A CA 1.164 53.191 52.037 -0.017 0.000 0.617 15 A CB -0.724 18.266 19.000 -0.017 0.000 0.827 15 A HN 0.139 nan 8.150 nan 0.000 0.443 16 L N -0.602 120.611 121.223 -0.018 0.000 2.046 16 L HA -0.212 4.128 4.340 0.000 0.000 0.208 16 L C 2.621 179.483 176.870 -0.013 0.000 1.077 16 L CA 1.626 56.457 54.840 -0.015 0.000 0.747 16 L CB -0.378 41.670 42.059 -0.017 0.000 0.896 16 L HN 0.368 nan 8.230 nan 0.000 0.432 17 K N -0.477 119.915 120.400 -0.015 0.000 2.057 17 K HA -0.215 4.106 4.320 0.000 0.000 0.207 17 K C 2.117 178.712 176.600 -0.009 0.000 1.049 17 K CA 1.537 57.817 56.287 -0.012 0.000 0.931 17 K CB -0.177 32.315 32.500 -0.013 0.000 0.714 17 K HN 0.296 nan 8.250 nan 0.000 0.440 18 M N 1.246 120.840 119.600 -0.010 0.000 2.086 18 M HA -0.209 4.271 4.480 0.000 0.000 0.261 18 M C 1.885 178.182 176.300 -0.006 0.000 1.067 18 M CA 1.736 57.032 55.300 -0.007 0.000 1.116 18 M CB -0.001 32.595 32.600 -0.007 0.000 1.348 18 M HN 0.096 nan 8.290 nan 0.000 0.407 19 E N 0.124 120.320 120.200 -0.006 0.000 2.077 19 E HA -0.207 4.143 4.350 0.000 0.000 0.193 19 E C 1.628 178.225 176.600 -0.004 0.000 0.989 19 E CA 1.327 57.724 56.400 -0.005 0.000 0.800 19 E CB -0.104 29.592 29.700 -0.006 0.000 0.746 19 E HN 0.590 nan 8.360 nan 0.000 0.452 20 N N 0.197 118.894 118.700 -0.005 0.000 2.166 20 N HA -0.127 4.613 4.740 0.000 0.000 0.186 20 N C 1.809 177.317 175.510 -0.004 0.000 1.019 20 N CA 0.802 53.849 53.050 -0.005 0.000 0.856 20 N CB -0.513 37.970 38.487 -0.006 0.000 0.993 20 N HN -0.053 nan 8.380 nan 0.000 0.426 21 S N 0.657 116.354 115.700 -0.004 0.000 2.368 21 S HA -0.021 4.449 4.470 0.000 0.000 0.225 21 S C 1.614 176.213 174.600 -0.002 0.000 1.030 21 S CA 1.184 59.382 58.200 -0.004 0.000 0.999 21 S CB -0.266 62.931 63.200 -0.004 0.000 0.844 21 S HN 0.417 nan 8.310 nan 0.000 0.459 22 N N 0.387 119.086 118.700 -0.001 0.000 2.216 22 N HA 0.042 4.782 4.740 0.000 0.000 0.183 22 N C 1.693 177.204 175.510 0.002 0.000 1.017 22 N CA 1.070 54.120 53.050 0.001 0.000 0.861 22 N CB -0.162 38.326 38.487 0.001 0.000 0.986 22 N HN 0.309 nan 8.380 nan 0.000 0.428 23 L N 0.881 122.105 121.223 0.001 0.000 2.046 23 L HA -0.111 4.229 4.340 0.000 0.000 0.208 23 L C 2.400 179.270 176.870 0.001 0.000 1.077 23 L CA 1.103 55.944 54.840 0.002 0.000 0.747 23 L CB -0.324 41.735 42.059 0.001 0.000 0.896 23 L HN 0.133 nan 8.230 nan 0.000 0.432 24 R N -0.277 120.222 120.500 -0.001 0.000 2.091 24 R HA -0.229 4.111 4.340 0.000 0.000 0.238 24 R C 2.326 178.624 176.300 -0.004 0.000 1.136 24 R CA 1.611 57.709 56.100 -0.003 0.000 0.959 24 R CB -0.376 29.921 30.300 -0.005 0.000 0.856 24 R HN 0.263 nan 8.270 nan 0.000 0.437 25 Q N 1.279 121.078 119.800 -0.002 0.000 2.124 25 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 25 Q C 1.523 177.524 176.000 0.002 0.000 0.977 25 Q CA 1.737 57.539 55.803 -0.001 0.000 0.850 25 Q CB 0.050 28.790 28.738 0.002 0.000 0.901 25 Q HN 0.375 nan 8.270 nan 0.000 0.429 26 E N -0.477 119.728 120.200 0.008 0.000 2.106 26 E HA -0.128 4.222 4.350 0.000 0.000 0.192 26 E C 1.986 178.595 176.600 0.014 0.000 0.984 26 E CA 1.053 57.463 56.400 0.018 0.000 0.806 26 E CB -0.093 29.618 29.700 0.018 0.000 0.750 26 E HN 0.365 nan 8.360 nan 0.000 0.458 27 L N 1.115 122.340 121.223 0.004 0.000 2.093 27 L HA -0.183 4.157 4.340 0.000 0.000 0.208 27 L C 2.382 179.242 176.870 -0.017 0.000 1.085 27 L CA 1.032 55.871 54.840 -0.002 0.000 0.755 27 L CB -0.287 41.770 42.059 -0.004 0.000 0.904 27 L HN 0.123 nan 8.230 nan 0.000 0.435 28 E N 0.103 120.290 120.200 -0.023 0.000 2.028 28 E HA -0.203 4.147 4.350 0.000 0.000 0.191 28 E C 1.734 178.285 176.600 -0.082 0.000 0.988 28 E CA 1.364 57.738 56.400 -0.044 0.000 0.799 28 E CB -0.196 29.484 29.700 -0.034 0.000 0.755 28 E HN 0.507 nan 8.360 nan 0.000 0.447 29 D N 1.004 121.368 120.400 -0.060 0.000 2.116 29 D HA -0.194 4.446 4.640 0.000 0.000 0.193 29 D C 1.718 177.894 176.300 -0.206 0.000 0.998 29 D CA 0.814 54.755 54.000 -0.100 0.000 0.836 29 D CB -0.614 40.222 40.800 0.059 0.000 0.951 29 D HN 0.162 nan 8.370 nan 0.000 0.449 30 N N 0.692 119.382 118.700 -0.016 0.000 2.149 30 N HA -0.164 4.576 4.740 0.000 0.000 0.188 30 N C 1.766 177.244 175.510 -0.053 0.000 1.019 30 N CA 1.169 54.249 53.050 0.050 0.000 0.857 30 N CB -0.065 38.456 38.487 0.058 0.000 0.997 30 N HN -0.023 nan 8.380 nan 0.000 0.426 31 S N 0.944 116.593 115.700 -0.085 0.000 2.359 31 S HA -0.093 4.377 4.470 0.000 0.000 0.224 31 S C 1.606 176.130 174.600 -0.127 0.000 1.035 31 S CA 1.163 59.315 58.200 -0.079 0.000 1.018 31 S CB -0.307 62.853 63.200 -0.065 0.000 0.876 31 S HN 0.431 nan 8.310 nan 0.000 0.448 32 N N 1.052 119.605 118.700 -0.245 0.000 2.104 32 N HA -0.117 4.623 4.740 0.000 0.000 0.190 32 N C 1.517 176.879 175.510 -0.245 0.000 1.024 32 N CA 1.572 54.454 53.050 -0.280 0.000 0.853 32 N CB -0.869 37.384 38.487 -0.391 0.000 1.008 32 N HN 0.619 nan 8.380 nan 0.000 0.424 33 H N 0.691 119.760 119.070 -0.001 0.000 2.395 33 H HA 0.091 4.647 4.556 -0.000 0.000 0.299 33 H C 2.362 177.690 175.328 -0.001 0.000 1.070 33 H CA 0.391 56.439 56.048 -0.001 0.000 1.356 33 H CB -0.410 29.351 29.762 -0.001 0.000 1.401 33 H HN 0.176 nan 8.280 nan 0.000 0.524 34 L N 0.265 121.526 121.223 0.063 0.000 2.017 34 L HA -0.169 4.171 4.340 0.000 0.000 0.208 34 L C 2.549 179.431 176.870 0.020 0.000 1.073 34 L CA 1.536 56.399 54.840 0.038 0.000 0.745 34 L CB -0.666 41.403 42.059 0.016 0.000 0.894 34 L HN 0.228 nan 8.230 nan 0.000 0.432 35 T N -0.486 114.068 114.554 -0.001 0.000 2.652 35 T HA -0.282 4.068 4.350 0.000 0.000 0.267 35 T C 1.891 176.596 174.700 0.009 0.000 1.039 35 T CA 1.790 63.888 62.100 -0.003 0.000 1.153 35 T CB -0.184 68.673 68.868 -0.018 0.000 0.863 35 T HN 0.243 nan 8.240 nan 0.000 0.428 36 K N 0.614 121.025 120.400 0.019 0.000 2.089 36 K HA -0.113 4.207 4.320 0.000 0.000 0.210 36 K C 2.245 178.862 176.600 0.028 0.000 1.048 36 K CA 1.343 57.647 56.287 0.029 0.000 0.926 36 K CB -0.366 32.165 32.500 0.052 0.000 0.714 36 K HN 0.291 nan 8.250 nan 0.000 0.448 37 L N 0.596 121.840 121.223 0.034 0.000 2.093 37 L HA -0.165 4.175 4.340 0.000 0.000 0.208 37 L C 2.247 179.127 176.870 0.017 0.000 1.085 37 L CA 1.417 56.273 54.840 0.026 0.000 0.755 37 L CB -0.236 41.842 42.059 0.031 0.000 0.904 37 L HN 0.295 nan 8.230 nan 0.000 0.435 38 E N -0.899 119.309 120.200 0.015 0.000 2.107 38 E HA -0.152 4.198 4.350 0.000 0.000 0.191 38 E C 2.057 178.662 176.600 0.007 0.000 0.982 38 E CA 1.545 57.950 56.400 0.009 0.000 0.809 38 E CB -0.053 29.651 29.700 0.006 0.000 0.756 38 E HN 0.396 nan 8.360 nan 0.000 0.459 39 T N 0.975 115.534 114.554 0.008 0.000 2.746 39 T HA -0.175 4.175 4.350 0.000 0.000 0.267 39 T C 1.794 176.498 174.700 0.007 0.000 1.039 39 T CA 1.517 63.621 62.100 0.006 0.000 1.142 39 T CB -0.137 68.735 68.868 0.006 0.000 0.866 39 T HN 0.091 nan 8.240 nan 0.000 0.444 40 E N 1.658 121.863 120.200 0.009 0.000 2.077 40 E HA -0.006 4.344 4.350 0.000 0.000 0.193 40 E C 2.203 178.807 176.600 0.007 0.000 0.989 40 E CA 1.380 57.785 56.400 0.008 0.000 0.800 40 E CB -0.611 29.095 29.700 0.010 0.000 0.746 40 E HN 0.418 nan 8.360 nan 0.000 0.452 41 A N -0.039 122.786 122.820 0.007 0.000 1.877 41 A HA -0.163 4.157 4.320 0.000 0.000 0.216 41 A C 2.478 180.064 177.584 0.004 0.000 1.186 41 A CA 1.958 53.998 52.037 0.005 0.000 0.620 41 A CB -0.886 18.118 19.000 0.006 0.000 0.822 41 A HN 0.300 nan 8.150 nan 0.000 0.443 42 S N 0.001 115.703 115.700 0.004 0.000 2.370 42 S HA -0.208 4.262 4.470 0.000 0.000 0.226 42 S C 1.965 176.567 174.600 0.003 0.000 1.033 42 S CA 1.668 59.870 58.200 0.003 0.000 1.011 42 S CB -0.524 62.678 63.200 0.003 0.000 0.852 42 S HN 0.757 nan 8.310 nan 0.000 0.457 43 N N 0.845 119.547 118.700 0.003 0.000 2.120 43 N HA -0.023 4.717 4.740 0.000 0.000 0.188 43 N C 1.726 177.237 175.510 0.003 0.000 1.024 43 N CA 1.191 54.243 53.050 0.003 0.000 0.852 43 N CB -0.225 38.264 38.487 0.003 0.000 1.003 43 N HN 0.307 nan 8.380 nan 0.000 0.424 44 M N 0.422 120.024 119.600 0.003 0.000 2.086 44 M HA -0.140 4.340 4.480 0.000 0.000 0.261 44 M C 2.024 178.325 176.300 0.002 0.000 1.067 44 M CA 1.547 56.849 55.300 0.003 0.000 1.116 44 M CB -0.077 32.525 32.600 0.003 0.000 1.348 44 M HN 0.038 nan 8.290 nan 0.000 0.407 45 K N -0.447 119.954 120.400 0.002 0.000 2.057 45 K HA -0.249 4.071 4.320 0.000 0.000 0.207 45 K C 1.919 178.520 176.600 0.002 0.000 1.049 45 K CA 1.864 58.152 56.287 0.002 0.000 0.931 45 K CB -0.124 32.377 32.500 0.002 0.000 0.714 45 K HN 0.231 nan 8.250 nan 0.000 0.440 46 E N 0.388 120.589 120.200 0.002 0.000 2.110 46 E HA -0.132 4.218 4.350 0.000 0.000 0.193 46 E C 1.710 178.311 176.600 0.001 0.000 0.988 46 E CA 1.275 57.676 56.400 0.001 0.000 0.804 46 E CB -0.150 29.550 29.700 0.001 0.000 0.745 46 E HN 0.125 nan 8.360 nan 0.000 0.458 47 V N 0.593 120.507 119.914 0.001 0.000 2.427 47 V HA -0.192 3.928 4.120 0.000 0.000 0.248 47 V C 2.422 178.517 176.094 0.001 0.000 1.051 47 V CA 1.524 63.825 62.300 0.001 0.000 1.048 47 V CB -0.419 31.405 31.823 0.002 0.000 0.666 47 V HN 0.310 nan 8.190 nan 0.000 0.456 48 L N -0.035 121.189 121.223 0.001 0.000 2.141 48 L HA -0.187 4.153 4.340 0.000 0.000 0.209 48 L C 2.528 179.398 176.870 0.001 0.000 1.094 48 L CA 1.714 56.554 54.840 0.001 0.000 0.763 48 L CB -0.566 41.494 42.059 0.001 0.000 0.908 48 L HN 0.348 nan 8.230 nan 0.000 0.437 49 K N -0.290 120.111 120.400 0.001 0.000 2.025 49 K HA -0.190 4.130 4.320 0.000 0.000 0.207 49 K C 2.215 178.816 176.600 0.001 0.000 1.049 49 K CA 1.115 57.402 56.287 0.001 0.000 0.933 49 K CB 0.083 32.584 32.500 0.001 0.000 0.714 49 K HN 0.172 nan 8.250 nan 0.000 0.438 50 Q N 0.834 120.635 119.800 0.001 0.000 2.124 50 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 50 Q C 2.273 178.273 176.000 0.001 0.000 0.977 50 Q CA 1.216 57.020 55.803 0.001 0.000 0.850 50 Q CB -0.254 28.484 28.738 0.001 0.000 0.901 50 Q HN 0.406 nan 8.270 nan 0.000 0.429 51 L N 0.356 121.579 121.223 0.001 0.000 2.046 51 L HA -0.209 4.131 4.340 0.000 0.000 0.208 51 L C 2.693 179.563 176.870 0.001 0.000 1.077 51 L CA 1.264 56.104 54.840 0.001 0.000 0.747 51 L CB -0.449 41.610 42.059 0.001 0.000 0.896 51 L HN 0.293 nan 8.230 nan 0.000 0.432 52 Q N 0.212 120.012 119.800 0.001 0.000 2.096 52 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 52 Q C 1.786 177.787 176.000 0.000 0.000 0.982 52 Q CA 1.568 57.371 55.803 0.001 0.000 0.850 52 Q CB -0.211 28.527 28.738 0.001 0.000 0.901 52 Q HN 0.522 nan 8.270 nan 0.000 0.422 53 G N -0.975 107.826 108.800 0.000 0.000 3.234 53 G HA2 0.015 3.975 3.960 0.000 0.000 0.221 53 G HA3 0.015 3.975 3.960 0.000 0.000 0.221 53 G C 0.626 175.526 174.900 0.000 0.000 1.229 53 G CA 0.305 45.406 45.100 0.000 0.000 0.909 53 G HN 0.216 nan 8.290 nan 0.000 0.510 54 S N -0.620 115.080 115.700 0.000 0.000 2.591 54 S HA 0.290 4.760 4.470 0.000 0.000 0.235 54 S C 0.583 175.183 174.600 0.000 0.000 1.074 54 S CA -0.151 58.049 58.200 0.000 0.000 0.925 54 S CB 0.324 63.524 63.200 0.000 0.000 0.818 54 S HN 0.255 nan 8.310 nan 0.000 0.535 55 I N 0.000 120.570 120.570 0.000 0.000 0.000 55 I HA 0.000 4.170 4.170 0.000 0.000 0.000 55 I CA 0.000 61.300 61.300 0.000 0.000 0.000 55 I CB 0.000 38.000 38.000 0.000 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000