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 1fe6_1_C DATA FIRST_RESID 4 DATA SEQUENCE INETADDIVY RLTVIIDDRY ESLKNLITLR ADRLEMIIND NVSTILASG 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.119 176.117 0.004 0.000 1.063 4 I CA 0.000 61.302 61.300 0.003 0.000 1.566 4 I CB 0.000 38.002 38.000 0.003 0.000 1.214 5 N N 1.966 120.667 118.700 0.002 0.000 2.216 5 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 5 N C 1.254 176.766 175.510 0.003 0.000 1.017 5 N CA 1.610 54.662 53.050 0.003 0.000 0.861 5 N CB 0.160 38.648 38.487 0.000 0.000 0.986 5 N HN 0.498 nan 8.380 nan 0.000 0.428 6 E N -0.647 119.553 120.200 -0.000 0.000 2.208 6 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 6 E C 1.496 178.099 176.600 0.004 0.000 0.988 6 E CA 0.963 57.361 56.400 -0.003 0.000 0.828 6 E CB 0.063 29.758 29.700 -0.008 0.000 0.763 6 E HN 0.373 nan 8.360 nan 0.000 0.478 7 T N 0.903 115.461 114.554 0.007 0.000 2.821 7 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 7 T C 2.042 176.754 174.700 0.020 0.000 1.046 7 T CA 1.073 63.181 62.100 0.013 0.000 1.139 7 T CB -0.116 68.758 68.868 0.010 0.000 0.871 7 T HN 0.226 nan 8.240 nan 0.000 0.454 8 A N 2.041 124.871 122.820 0.017 0.000 1.902 8 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 8 A C 2.079 179.682 177.584 0.031 0.000 1.181 8 A CA 1.672 53.721 52.037 0.020 0.000 0.623 8 A CB -0.611 18.398 19.000 0.014 0.000 0.818 8 A HN 0.325 nan 8.150 nan 0.000 0.443 9 D N -0.264 120.153 120.400 0.029 0.000 2.117 9 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 9 D C 1.589 177.934 176.300 0.076 0.000 0.987 9 D CA 1.557 55.581 54.000 0.041 0.000 0.829 9 D CB -0.427 40.382 40.800 0.015 0.000 0.961 9 D HN 0.515 nan 8.370 nan 0.000 0.460 10 D N 0.123 120.559 120.400 0.060 0.000 2.097 10 D HA -0.092 4.548 4.640 -0.001 0.000 0.195 10 D C 2.134 178.505 176.300 0.118 0.000 0.989 10 D CA 0.698 54.753 54.000 0.092 0.000 0.827 10 D CB -0.114 40.718 40.800 0.053 0.000 0.966 10 D HN 0.144 nan 8.370 nan 0.000 0.456 11 I N -0.346 120.267 120.570 0.071 0.000 2.142 11 I HA -0.248 3.922 4.170 -0.001 0.000 0.240 11 I C 2.431 178.579 176.117 0.052 0.000 1.078 11 I CA 0.626 61.958 61.300 0.052 0.000 1.343 11 I CB -0.278 37.740 38.000 0.031 0.000 1.046 11 I HN -0.011 nan 8.210 nan 0.000 0.405 12 V N 0.290 120.239 119.914 0.059 0.000 2.343 12 V HA -0.330 3.790 4.120 -0.001 0.000 0.247 12 V C 2.300 178.431 176.094 0.062 0.000 1.051 12 V CA 2.111 64.441 62.300 0.049 0.000 1.036 12 V CB -0.825 31.028 31.823 0.051 0.000 0.654 12 V HN 0.422 nan 8.190 nan 0.000 0.451 13 Y N 1.411 121.710 120.300 -0.003 0.000 2.114 13 Y HA -0.249 4.300 4.550 -0.000 0.000 0.284 13 Y C 2.723 178.623 175.900 0.001 0.000 1.143 13 Y CA 1.893 59.992 58.100 -0.002 0.000 1.135 13 Y CB -0.329 38.130 38.460 -0.001 0.000 0.980 13 Y HN 0.083 nan 8.280 nan 0.000 0.499 14 R N -0.042 120.437 120.500 -0.036 0.000 2.091 14 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 14 R C 2.307 178.521 176.300 -0.143 0.000 1.136 14 R CA 1.994 58.026 56.100 -0.113 0.000 0.959 14 R CB -0.558 29.763 30.300 0.035 0.000 0.856 14 R HN 0.395 nan 8.270 nan 0.000 0.437 15 L N -0.363 120.810 121.223 -0.084 0.000 2.240 15 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 15 L C 2.142 178.955 176.870 -0.095 0.000 1.106 15 L CA 0.995 55.794 54.840 -0.068 0.000 0.793 15 L CB -0.346 41.694 42.059 -0.033 0.000 0.927 15 L HN 0.222 nan 8.230 nan 0.000 0.446 16 T N -0.556 113.920 114.554 -0.130 0.000 2.777 16 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 16 T C 2.025 176.626 174.700 -0.165 0.000 1.040 16 T CA 1.137 63.158 62.100 -0.130 0.000 1.141 16 T CB -0.099 68.697 68.868 -0.121 0.000 0.868 16 T HN 0.043 nan 8.240 nan 0.000 0.444 17 V N 1.358 121.104 119.914 -0.280 0.000 2.332 17 V HA -0.142 3.977 4.120 -0.001 0.000 0.248 17 V C 2.328 178.350 176.094 -0.121 0.000 1.055 17 V CA 1.510 63.662 62.300 -0.248 0.000 1.038 17 V CB -0.534 31.069 31.823 -0.366 0.000 0.651 17 V HN 0.497 nan 8.190 nan 0.000 0.450 18 I N -0.702 119.807 120.570 -0.102 0.000 2.286 18 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 18 I C 2.253 178.356 176.117 -0.023 0.000 1.104 18 I CA 1.531 62.800 61.300 -0.051 0.000 1.397 18 I CB -0.261 37.714 38.000 -0.043 0.000 1.072 18 I HN 0.222 nan 8.210 nan 0.000 0.417 19 I N 0.792 121.344 120.570 -0.029 0.000 2.226 19 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 19 I C 2.044 178.186 176.117 0.041 0.000 1.100 19 I CA 1.429 62.728 61.300 -0.001 0.000 1.374 19 I CB -0.438 37.546 38.000 -0.026 0.000 1.057 19 I HN 0.226 nan 8.210 nan 0.000 0.413 20 D N 0.517 120.927 120.400 0.017 0.000 2.117 20 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 20 D C 1.854 178.224 176.300 0.117 0.000 0.987 20 D CA 1.240 55.287 54.000 0.079 0.000 0.829 20 D CB -0.432 40.379 40.800 0.020 0.000 0.961 20 D HN 0.382 nan 8.370 nan 0.000 0.460 21 D N 0.269 120.696 120.400 0.045 0.000 2.097 21 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 21 D C 1.793 178.111 176.300 0.030 0.000 0.989 21 D CA 0.806 54.822 54.000 0.027 0.000 0.827 21 D CB 0.315 41.115 40.800 0.001 0.000 0.966 21 D HN -0.015 nan 8.370 nan 0.000 0.456 22 R N -0.121 120.402 120.500 0.040 0.000 2.092 22 R HA -0.146 4.193 4.340 -0.001 0.000 0.231 22 R C 2.299 178.626 176.300 0.045 0.000 1.119 22 R CA 0.620 56.739 56.100 0.031 0.000 0.970 22 R CB -1.517 28.802 30.300 0.032 0.000 0.864 22 R HN 0.455 nan 8.270 nan 0.000 0.440 23 Y N 2.584 122.873 120.300 -0.018 0.000 2.145 23 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 23 Y C 2.022 177.914 175.900 -0.013 0.000 1.145 23 Y CA 1.590 59.681 58.100 -0.015 0.000 1.148 23 Y CB -0.074 38.377 38.460 -0.016 0.000 0.981 23 Y HN -0.058 nan 8.280 nan 0.000 0.507 24 E N 0.022 120.102 120.200 -0.199 0.000 2.110 24 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 24 E C 2.409 178.880 176.600 -0.215 0.000 0.988 24 E CA 1.382 57.621 56.400 -0.268 0.000 0.804 24 E CB -0.472 29.195 29.700 -0.055 0.000 0.745 24 E HN 0.482 nan 8.360 nan 0.000 0.458 25 S N 0.912 116.537 115.700 -0.126 0.000 2.368 25 S HA -0.068 4.401 4.470 -0.001 0.000 0.225 25 S C 2.132 176.664 174.600 -0.113 0.000 1.030 25 S CA 0.701 58.846 58.200 -0.092 0.000 0.999 25 S CB -0.162 63.008 63.200 -0.050 0.000 0.844 25 S HN 0.186 nan 8.310 nan 0.000 0.459 26 L N 1.194 122.335 121.223 -0.136 0.000 2.056 26 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 26 L C 2.555 179.325 176.870 -0.167 0.000 1.078 26 L CA 1.175 55.943 54.840 -0.121 0.000 0.749 26 L CB -0.425 41.582 42.059 -0.086 0.000 0.901 26 L HN 0.278 nan 8.230 nan 0.000 0.433 27 K N 0.572 120.791 120.400 -0.302 0.000 2.032 27 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 27 K C 1.937 178.437 176.600 -0.166 0.000 1.048 27 K CA 1.841 57.954 56.287 -0.290 0.000 0.927 27 K CB -0.170 32.036 32.500 -0.490 0.000 0.712 27 K HN 0.324 nan 8.250 nan 0.000 0.441 28 N N 0.418 119.028 118.700 -0.151 0.000 2.120 28 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 28 N C 2.066 177.534 175.510 -0.069 0.000 1.024 28 N CA 0.983 53.978 53.050 -0.093 0.000 0.852 28 N CB -0.026 38.414 38.487 -0.079 0.000 1.003 28 N HN 0.148 nan 8.380 nan 0.000 0.424 29 L N 1.646 122.827 121.223 -0.070 0.000 1.989 29 L HA -0.091 4.249 4.340 -0.001 0.000 0.211 29 L C 2.130 178.973 176.870 -0.044 0.000 1.071 29 L CA 1.410 56.221 54.840 -0.050 0.000 0.749 29 L CB -0.570 41.461 42.059 -0.046 0.000 0.890 29 L HN 0.215 nan 8.230 nan 0.000 0.431 30 I N -0.993 119.546 120.570 -0.052 0.000 2.163 30 I HA -0.329 3.840 4.170 -0.001 0.000 0.243 30 I C 2.238 178.334 176.117 -0.034 0.000 1.085 30 I CA 1.827 63.103 61.300 -0.040 0.000 1.347 30 I CB -0.729 37.245 38.000 -0.043 0.000 1.044 30 I HN 0.316 nan 8.210 nan 0.000 0.408 31 T N 1.266 115.795 114.554 -0.042 0.000 2.708 31 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 31 T C 1.956 176.641 174.700 -0.026 0.000 1.037 31 T CA 1.258 63.338 62.100 -0.033 0.000 1.146 31 T CB -0.339 68.506 68.868 -0.038 0.000 0.865 31 T HN 0.227 nan 8.240 nan 0.000 0.435 32 L N 0.294 121.499 121.223 -0.029 0.000 2.046 32 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 32 L C 3.017 179.876 176.870 -0.019 0.000 1.077 32 L CA 1.103 55.930 54.840 -0.023 0.000 0.747 32 L CB -0.431 41.614 42.059 -0.024 0.000 0.896 32 L HN 0.063 nan 8.230 nan 0.000 0.432 33 R N 0.086 120.574 120.500 -0.020 0.000 2.092 33 R HA -0.041 4.299 4.340 -0.001 0.000 0.231 33 R C 2.280 178.572 176.300 -0.013 0.000 1.119 33 R CA 1.385 57.476 56.100 -0.016 0.000 0.970 33 R CB -0.835 29.455 30.300 -0.016 0.000 0.864 33 R HN 0.347 nan 8.270 nan 0.000 0.440 34 A N 1.397 124.208 122.820 -0.014 0.000 1.898 34 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 34 A C 1.683 179.261 177.584 -0.010 0.000 1.181 34 A CA 1.647 53.678 52.037 -0.011 0.000 0.620 34 A CB -0.349 18.644 19.000 -0.011 0.000 0.819 34 A HN 0.143 nan 8.150 nan 0.000 0.442 35 D N -0.662 119.731 120.400 -0.011 0.000 2.104 35 D HA -0.173 4.467 4.640 -0.001 0.000 0.194 35 D C 2.076 178.371 176.300 -0.008 0.000 0.994 35 D CA 1.459 55.453 54.000 -0.009 0.000 0.830 35 D CB -0.340 40.454 40.800 -0.011 0.000 0.959 35 D HN 0.523 nan 8.370 nan 0.000 0.452 36 R N 0.311 120.805 120.500 -0.009 0.000 2.081 36 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 36 R C 2.444 178.739 176.300 -0.007 0.000 1.131 36 R CA 0.827 56.922 56.100 -0.008 0.000 0.960 36 R CB -0.369 29.926 30.300 -0.009 0.000 0.856 36 R HN 0.180 nan 8.270 nan 0.000 0.436 37 L N 0.576 121.795 121.223 -0.007 0.000 2.046 37 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 37 L C 2.363 179.230 176.870 -0.005 0.000 1.077 37 L CA 1.549 56.385 54.840 -0.006 0.000 0.747 37 L CB -0.339 41.716 42.059 -0.006 0.000 0.896 37 L HN 0.333 nan 8.230 nan 0.000 0.432 38 E N -0.628 119.569 120.200 -0.005 0.000 2.077 38 E HA -0.294 4.055 4.350 -0.001 0.000 0.193 38 E C 2.075 178.673 176.600 -0.004 0.000 0.989 38 E CA 1.439 57.837 56.400 -0.004 0.000 0.800 38 E CB -0.151 29.547 29.700 -0.004 0.000 0.746 38 E HN 0.299 nan 8.360 nan 0.000 0.452 39 M N 0.927 120.524 119.600 -0.004 0.000 2.086 39 M HA -0.125 4.355 4.480 -0.001 0.000 0.261 39 M C 1.937 178.235 176.300 -0.004 0.000 1.067 39 M CA 1.480 56.778 55.300 -0.004 0.000 1.116 39 M CB -0.148 32.450 32.600 -0.004 0.000 1.348 39 M HN 0.040 nan 8.290 nan 0.000 0.407 40 I N -0.702 119.866 120.570 -0.004 0.000 2.226 40 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 40 I C 2.222 178.338 176.117 -0.003 0.000 1.100 40 I CA 1.257 62.554 61.300 -0.004 0.000 1.374 40 I CB -0.477 37.521 38.000 -0.004 0.000 1.057 40 I HN 0.300 nan 8.210 nan 0.000 0.413 41 I N 0.739 121.307 120.570 -0.003 0.000 2.142 41 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 41 I C 2.270 178.385 176.117 -0.002 0.000 1.078 41 I CA 1.374 62.672 61.300 -0.003 0.000 1.343 41 I CB -0.538 37.461 38.000 -0.003 0.000 1.046 41 I HN 0.307 nan 8.210 nan 0.000 0.405 42 N N 0.798 119.497 118.700 -0.002 0.000 2.120 42 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 42 N C 1.436 176.945 175.510 -0.002 0.000 1.024 42 N CA 1.398 54.447 53.050 -0.002 0.000 0.852 42 N CB -0.435 38.051 38.487 -0.002 0.000 1.003 42 N HN 0.333 nan 8.380 nan 0.000 0.424 43 D N 0.902 121.301 120.400 -0.002 0.000 2.117 43 D HA -0.076 4.564 4.640 -0.001 0.000 0.197 43 D C 1.560 177.859 176.300 -0.002 0.000 0.987 43 D CA 0.728 54.727 54.000 -0.002 0.000 0.829 43 D CB -0.352 40.447 40.800 -0.002 0.000 0.961 43 D HN 0.238 nan 8.370 nan 0.000 0.460 44 N N 0.317 119.015 118.700 -0.002 0.000 2.188 44 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 44 N C 2.007 177.517 175.510 -0.002 0.000 1.018 44 N CA 0.456 53.505 53.050 -0.002 0.000 0.858 44 N CB -0.033 38.453 38.487 -0.002 0.000 0.989 44 N HN 0.064 nan 8.380 nan 0.000 0.426 45 V N 1.053 120.966 119.914 -0.002 0.000 2.407 45 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 45 V C 2.261 178.355 176.094 -0.001 0.000 1.055 45 V CA 1.351 63.650 62.300 -0.001 0.000 1.049 45 V CB -0.536 31.286 31.823 -0.001 0.000 0.662 45 V HN 0.249 nan 8.190 nan 0.000 0.455 46 S N -0.214 115.485 115.700 -0.001 0.000 2.370 46 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 46 S C 2.097 176.696 174.600 -0.001 0.000 1.033 46 S CA 2.024 60.223 58.200 -0.001 0.000 1.011 46 S CB -0.437 62.762 63.200 -0.001 0.000 0.852 46 S HN 0.691 nan 8.310 nan 0.000 0.457 47 T N 2.540 117.093 114.554 -0.001 0.000 2.746 47 T HA 0.015 4.364 4.350 -0.001 0.000 0.267 47 T C 1.730 176.429 174.700 -0.001 0.000 1.039 47 T CA 1.085 63.184 62.100 -0.001 0.000 1.142 47 T CB -0.386 68.481 68.868 -0.001 0.000 0.866 47 T HN 0.318 nan 8.240 nan 0.000 0.444 48 I N 0.660 121.229 120.570 -0.001 0.000 2.179 48 I HA -0.123 4.047 4.170 -0.001 0.000 0.242 48 I C 2.249 178.365 176.117 -0.001 0.000 1.088 48 I CA 1.207 62.507 61.300 -0.001 0.000 1.357 48 I CB -0.394 37.605 38.000 -0.001 0.000 1.051 48 I HN 0.199 nan 8.210 nan 0.000 0.409 49 L N 0.523 121.746 121.223 -0.001 0.000 2.131 49 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 49 L C 2.663 179.532 176.870 -0.001 0.000 1.092 49 L CA 1.201 56.041 54.840 -0.001 0.000 0.759 49 L CB -0.631 41.428 42.059 -0.001 0.000 0.903 49 L HN 0.238 nan 8.230 nan 0.000 0.435 50 A N -1.388 121.432 122.820 -0.001 0.000 2.167 50 A HA -0.041 4.279 4.320 -0.001 0.000 0.214 50 A C 2.261 179.845 177.584 -0.001 0.000 1.151 50 A CA 1.179 53.216 52.037 -0.001 0.000 0.735 50 A CB -0.158 18.841 19.000 -0.001 0.000 0.802 50 A HN 0.340 nan 8.150 nan 0.000 0.467 51 S N -1.285 114.414 115.700 -0.001 0.000 2.535 51 S HA 0.478 4.948 4.470 -0.001 0.000 0.214 51 S C 0.786 175.386 174.600 -0.001 0.000 0.980 51 S CA 0.535 58.734 58.200 -0.001 0.000 0.907 51 S CB 0.323 63.523 63.200 -0.001 0.000 0.790 51 S HN 1.410 nan 8.310 nan 0.000 0.510 52 G N 0.000 108.800 108.800 -0.001 0.000 5.446 52 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 52 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 52 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 52 G HN 0.000 nan 8.290 nan 0.000 0.925