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 2ein_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.577 177.584 -0.012 0.000 1.274 6 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 7 P HA 0.337 nan 4.420 nan 0.000 0.261 7 P C -0.702 176.569 177.300 -0.048 0.000 1.183 7 P CA 0.440 63.516 63.100 -0.040 0.000 0.761 7 P CB 0.602 32.261 31.700 -0.069 0.000 0.785 8 D N 1.222 121.606 120.400 -0.028 0.000 2.529 8 D HA 0.047 4.687 4.640 -0.000 0.000 0.273 8 D C 1.023 177.290 176.300 -0.055 0.000 1.197 8 D CA -0.890 53.097 54.000 -0.021 0.000 1.070 8 D CB 0.068 40.873 40.800 0.008 0.000 1.134 8 D HN 0.274 nan 8.370 nan 0.000 0.590 9 F N 0.186 119.999 119.950 -0.228 0.000 2.087 9 F HA -0.325 4.202 4.527 -0.000 0.000 0.299 9 F C 2.254 177.955 175.800 -0.165 0.000 1.100 9 F CA 1.876 59.762 58.000 -0.190 0.000 1.226 9 F CB 0.016 38.871 39.000 -0.241 0.000 0.983 9 F HN 0.296 nan 8.300 nan 0.000 0.479 10 H N -0.344 118.952 119.070 0.378 0.000 2.357 10 H HA -0.134 4.421 4.556 -0.000 0.000 0.301 10 H C 1.910 177.280 175.328 0.069 0.000 1.082 10 H CA 1.501 57.698 56.048 0.248 0.000 1.342 10 H CB -0.848 29.018 29.762 0.173 0.000 1.389 10 H HN 0.351 nan 8.280 nan 0.000 0.511 11 D N 1.285 121.741 120.400 0.094 0.000 2.097 11 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 11 D C 2.117 178.347 176.300 -0.117 0.000 0.989 11 D CA 0.980 54.978 54.000 -0.002 0.000 0.827 11 D CB 0.034 40.821 40.800 -0.022 0.000 0.966 11 D HN 0.374 nan 8.370 nan 0.000 0.456 12 K N -0.309 119.916 120.400 -0.292 0.000 2.025 12 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 12 K C 1.494 177.735 176.600 -0.600 0.000 1.049 12 K CA 1.078 57.013 56.287 -0.587 0.000 0.933 12 K CB -0.066 31.801 32.500 -1.055 0.000 0.714 12 K HN 0.242 nan 8.250 nan 0.000 0.438 13 Y N -0.547 119.628 120.300 -0.208 0.000 2.481 13 Y HA 0.263 4.813 4.550 0.000 0.000 0.247 13 Y C 1.881 177.761 175.900 -0.034 0.000 1.151 13 Y CA -0.443 57.535 58.100 -0.203 0.000 1.238 13 Y CB -0.249 37.915 38.460 -0.492 0.000 1.179 13 Y HN 0.054 nan 8.280 nan 0.000 0.524 14 G N 1.391 110.281 108.800 0.149 0.000 2.587 14 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 14 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 14 G C 1.647 176.623 174.900 0.127 0.000 1.240 14 G CA 1.368 46.577 45.100 0.181 0.000 0.794 14 G HN 0.329 nan 8.290 nan 0.000 0.580 15 N N 1.478 120.228 118.700 0.084 0.000 2.192 15 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 15 N C 2.452 178.004 175.510 0.070 0.000 1.013 15 N CA 1.380 54.468 53.050 0.064 0.000 0.863 15 N CB -0.351 38.162 38.487 0.042 0.000 0.990 15 N HN 0.383 nan 8.380 nan 0.000 0.430 16 A N 1.301 124.171 122.820 0.083 0.000 1.832 16 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 16 A C 2.600 180.232 177.584 0.080 0.000 1.200 16 A CA 1.327 53.410 52.037 0.077 0.000 0.610 16 A CB -0.967 18.087 19.000 0.090 0.000 0.842 16 A HN 0.080 nan 8.150 nan 0.000 0.444 17 V N -0.191 119.787 119.914 0.107 0.000 2.380 17 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 17 V C 2.505 178.662 176.094 0.105 0.000 1.063 17 V CA 2.111 64.481 62.300 0.116 0.000 1.055 17 V CB -0.858 31.075 31.823 0.184 0.000 0.657 17 V HN 0.560 nan 8.190 nan 0.000 0.455 18 L N 0.462 121.745 121.223 0.101 0.000 1.948 18 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 18 L C 2.519 179.434 176.870 0.074 0.000 1.074 18 L CA 2.455 57.344 54.840 0.082 0.000 0.753 18 L CB -1.224 40.877 42.059 0.069 0.000 0.888 18 L HN 0.226 nan 8.230 nan 0.000 0.432 19 A N -0.685 122.175 122.820 0.066 0.000 1.859 19 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 19 A C 2.419 180.047 177.584 0.073 0.000 1.209 19 A CA 3.172 55.245 52.037 0.060 0.000 0.639 19 A CB -1.559 17.471 19.000 0.051 0.000 0.835 19 A HN 0.687 nan 8.150 nan 0.000 0.450 20 S N -0.744 114.999 115.700 0.071 0.000 2.507 20 S HA 0.122 4.592 4.470 -0.000 0.000 0.235 20 S C 1.788 176.461 174.600 0.122 0.000 0.988 20 S CA 1.179 59.427 58.200 0.080 0.000 0.944 20 S CB -0.680 62.547 63.200 0.045 0.000 0.762 20 S HN 0.767 nan 8.310 nan 0.000 0.526 21 G N 1.212 110.086 108.800 0.123 0.000 2.396 21 G HA2 0.252 4.212 3.960 -0.000 0.000 0.214 21 G HA3 0.252 4.212 3.960 -0.000 0.000 0.214 21 G C 1.605 176.620 174.900 0.191 0.000 1.166 21 G CA 0.461 45.662 45.100 0.168 0.000 0.793 21 G HN 0.694 nan 8.290 nan 0.000 0.533 22 A N 0.654 123.550 122.820 0.127 0.000 1.841 22 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 22 A C 2.509 180.158 177.584 0.110 0.000 1.195 22 A CA 2.479 54.572 52.037 0.094 0.000 0.611 22 A CB -1.184 17.853 19.000 0.061 0.000 0.835 22 A HN 0.254 nan 8.150 nan 0.000 0.443 23 T N -0.322 114.302 114.554 0.118 0.000 2.653 23 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 23 T C 1.616 176.420 174.700 0.174 0.000 1.035 23 T CA 1.914 64.087 62.100 0.121 0.000 1.154 23 T CB -0.493 68.441 68.868 0.109 0.000 0.862 23 T HN 0.481 nan 8.240 nan 0.000 0.441 24 F N 1.071 121.059 119.950 0.065 0.000 2.095 24 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 24 F C 2.661 178.538 175.800 0.129 0.000 1.104 24 F CA 0.574 58.620 58.000 0.076 0.000 1.232 24 F CB -1.152 37.887 39.000 0.066 0.000 0.987 24 F HN 0.224 nan 8.300 nan 0.000 0.475 25 C N -0.073 119.217 119.300 -0.017 0.000 2.413 25 C HA -0.172 4.288 4.460 -0.000 0.000 0.278 25 C C 2.846 177.880 174.990 0.074 0.000 1.224 25 C CA 1.652 60.652 59.018 -0.030 0.000 1.732 25 C CB -1.274 26.492 27.740 0.043 0.000 2.050 25 C HN 0.420 nan 8.230 nan 0.000 0.463 26 V N 1.638 121.585 119.914 0.056 0.000 2.252 26 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 26 V C 2.774 178.923 176.094 0.092 0.000 1.056 26 V CA 2.514 64.858 62.300 0.074 0.000 1.022 26 V CB -1.528 30.326 31.823 0.051 0.000 0.641 26 V HN 0.708 nan 8.190 nan 0.000 0.445 27 A N -0.458 122.397 122.820 0.059 0.000 1.859 27 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 27 A C 2.477 180.083 177.584 0.038 0.000 1.198 27 A CA 2.449 54.522 52.037 0.059 0.000 0.629 27 A CB -1.020 18.024 19.000 0.074 0.000 0.830 27 A HN 0.399 nan 8.150 nan 0.000 0.446 28 V N -1.876 117.974 119.914 -0.106 0.000 2.626 28 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 28 V C 2.053 178.084 176.094 -0.106 0.000 1.067 28 V CA 1.869 64.070 62.300 -0.166 0.000 1.081 28 V CB -0.623 30.922 31.823 -0.463 0.000 0.686 28 V HN 0.719 nan 8.190 nan 0.000 0.468 29 W N -0.475 120.776 121.300 -0.082 0.000 2.409 29 W HA -0.027 4.633 4.660 -0.000 0.000 0.299 29 W C 2.479 179.019 176.519 0.036 0.000 1.203 29 W CA 1.845 59.180 57.345 -0.017 0.000 1.298 29 W CB -0.726 28.707 29.460 -0.045 0.000 1.127 29 W HN 0.027 nan 8.180 nan 0.000 0.528 30 V N -0.202 119.836 119.914 0.206 0.000 2.332 30 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 30 V C 1.856 178.023 176.094 0.122 0.000 1.055 30 V CA 2.141 64.524 62.300 0.138 0.000 1.038 30 V CB -1.195 30.692 31.823 0.108 0.000 0.651 30 V HN 0.275 nan 8.190 nan 0.000 0.450 31 Y N -0.013 120.297 120.300 0.018 0.000 2.089 31 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 31 Y C 2.633 178.534 175.900 0.002 0.000 1.139 31 Y CA 2.453 60.556 58.100 0.004 0.000 1.123 31 Y CB -0.274 38.174 38.460 -0.019 0.000 0.980 31 Y HN 0.136 nan 8.280 nan 0.000 0.493 32 M N 0.126 119.775 119.600 0.082 0.000 2.144 32 M HA -0.264 4.216 4.480 -0.000 0.000 0.260 32 M C 2.152 178.454 176.300 0.003 0.000 1.067 32 M CA 2.182 57.459 55.300 -0.038 0.000 1.095 32 M CB -0.494 32.022 32.600 -0.140 0.000 1.365 32 M HN 0.521 nan 8.290 nan 0.000 0.406 33 A N -0.468 122.423 122.820 0.118 0.000 1.898 33 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 33 A C 2.023 179.773 177.584 0.277 0.000 1.181 33 A CA 2.268 54.492 52.037 0.311 0.000 0.620 33 A CB -0.872 18.243 19.000 0.191 0.000 0.819 33 A HN 0.706 nan 8.150 nan 0.000 0.442 34 T N -5.265 109.327 114.554 0.063 0.000 2.971 34 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 34 T C 1.248 175.888 174.700 -0.099 0.000 1.022 34 T CA 0.268 62.382 62.100 0.023 0.000 0.980 34 T CB 0.204 69.078 68.868 0.009 0.000 1.044 34 T HN 0.271 nan 8.240 nan 0.000 0.501 35 Q N 1.057 120.678 119.800 -0.299 0.000 2.282 35 Q HA 0.394 4.734 4.340 -0.000 0.000 0.206 35 Q C 1.568 177.355 176.000 -0.356 0.000 0.878 35 Q CA 0.218 55.780 55.803 -0.401 0.000 0.944 35 Q CB 0.605 28.895 28.738 -0.747 0.000 1.100 35 Q HN 0.850 nan 8.270 nan 0.000 0.509 36 I N -4.729 115.676 120.570 -0.276 0.000 4.009 36 I HA 0.485 4.655 4.170 -0.000 0.000 0.331 36 I C 0.621 176.665 176.117 -0.123 0.000 1.462 36 I CA 0.004 61.195 61.300 -0.182 0.000 1.117 36 I CB 0.443 38.346 38.000 -0.163 0.000 1.091 36 I HN 0.033 nan 8.210 nan 0.000 0.410 37 G N 2.727 111.462 108.800 -0.109 0.000 2.248 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.263 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.263 37 G C -0.219 174.593 174.900 -0.146 0.000 1.082 37 G CA -0.089 44.953 45.100 -0.098 0.000 0.863 37 G HN 0.492 nan 8.290 nan 0.000 0.495 38 I N 0.122 120.568 120.570 -0.207 0.000 2.342 38 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 38 I C 0.448 176.289 176.117 -0.461 0.000 1.010 38 I CA -0.711 60.353 61.300 -0.392 0.000 1.308 38 I CB 1.325 38.980 38.000 -0.576 0.000 1.400 38 I HN 0.181 nan 8.210 nan 0.000 0.488 39 E N 5.692 125.657 120.200 -0.392 0.000 2.105 39 E HA 0.085 4.435 4.350 -0.000 0.000 0.285 39 E C -0.283 176.124 176.600 -0.321 0.000 1.055 39 E CA 0.073 56.318 56.400 -0.258 0.000 0.843 39 E CB 0.427 30.044 29.700 -0.139 0.000 1.067 39 E HN 0.385 nan 8.360 nan 0.000 0.398 40 W N 3.159 124.453 121.300 -0.011 0.000 2.737 40 W HA 0.106 4.766 4.660 0.000 0.000 0.262 40 W C 0.513 177.029 176.519 -0.004 0.000 1.282 40 W CA 0.014 57.356 57.345 -0.004 0.000 1.386 40 W CB -0.018 29.441 29.460 -0.002 0.000 1.099 40 W HN 0.630 nan 8.180 nan 0.000 0.621 41 N N 0.828 119.623 118.700 0.159 0.000 2.667 41 N HA -0.151 4.589 4.740 -0.000 0.000 0.263 41 N C -2.111 173.463 175.510 0.108 0.000 1.038 41 N CA 0.425 53.533 53.050 0.096 0.000 0.749 41 N CB -0.507 38.009 38.487 0.049 0.000 0.892 41 N HN 0.017 nan 8.380 nan 0.000 0.546 42 P HA 0.133 nan 4.420 nan 0.000 0.277 42 P C -0.289 177.039 177.300 0.047 0.000 1.276 42 P CA -0.511 62.636 63.100 0.078 0.000 0.788 42 P CB 0.682 32.422 31.700 0.067 0.000 1.114 43 S N 0.246 115.964 115.700 0.030 0.000 2.516 43 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 43 S C -1.471 173.139 174.600 0.016 0.000 1.286 43 S CA -1.075 57.137 58.200 0.019 0.000 1.066 43 S CB -0.344 62.863 63.200 0.011 0.000 0.884 43 S HN 0.209 nan 8.310 nan 0.000 0.491 44 P HA -0.030 nan 4.420 nan 0.000 0.222 44 P C -0.210 177.097 177.300 0.011 0.000 1.147 44 P CA 0.377 63.484 63.100 0.013 0.000 0.790 44 P CB -0.031 31.674 31.700 0.008 0.000 0.780 45 V N 0.293 120.212 119.914 0.008 0.000 2.584 45 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 45 V C 1.876 177.974 176.094 0.006 0.000 1.035 45 V CA 1.543 63.846 62.300 0.006 0.000 1.172 45 V CB -0.823 31.003 31.823 0.004 0.000 0.896 45 V HN 0.550 nan 8.190 nan 0.000 0.486 46 G N 4.753 113.558 108.800 0.007 0.000 2.257 46 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 46 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 46 G C 0.989 175.893 174.900 0.008 0.000 0.984 46 G CA 1.133 46.237 45.100 0.006 0.000 0.626 46 G HN 0.935 nan 8.290 nan 0.000 0.540 47 R N -1.074 119.432 120.500 0.010 0.000 2.194 47 R HA 0.600 4.940 4.340 -0.000 0.000 0.194 47 R C 0.872 177.180 176.300 0.015 0.000 0.985 47 R CA 0.435 56.542 56.100 0.012 0.000 1.104 47 R CB 0.202 30.511 30.300 0.014 0.000 1.092 47 R HN 0.330 nan 8.270 nan 0.000 0.555 48 V N 2.349 122.273 119.914 0.016 0.000 2.607 48 V HA 0.268 4.388 4.120 -0.000 0.000 0.289 48 V C -0.361 175.745 176.094 0.020 0.000 1.053 48 V CA -0.301 62.010 62.300 0.018 0.000 0.996 48 V CB 1.714 33.548 31.823 0.018 0.000 0.995 48 V HN 0.344 nan 8.190 nan 0.000 0.476 49 T N 6.076 120.644 114.554 0.023 0.000 2.743 49 T HA 0.369 4.719 4.350 -0.000 0.000 0.292 49 T C -2.384 172.337 174.700 0.034 0.000 0.972 49 T CA -0.914 61.202 62.100 0.026 0.000 0.967 49 T CB 1.036 69.918 68.868 0.023 0.000 0.926 49 T HN 0.500 nan 8.240 nan 0.000 0.459 50 P HA 0.138 nan 4.420 nan 0.000 0.261 50 P C -0.306 177.038 177.300 0.074 0.000 1.203 50 P CA -0.064 63.071 63.100 0.059 0.000 0.767 50 P CB 0.369 32.106 31.700 0.061 0.000 0.785 51 K N 2.893 123.347 120.400 0.091 0.000 2.138 51 K HA 0.187 4.507 4.320 -0.000 0.000 0.263 51 K C -0.024 176.667 176.600 0.151 0.000 0.965 51 K CA -0.718 55.625 56.287 0.093 0.000 0.868 51 K CB 0.964 33.508 32.500 0.075 0.000 1.083 51 K HN 0.299 nan 8.250 nan 0.000 0.443 52 E N 3.738 123.994 120.200 0.092 0.000 2.452 52 E HA -0.109 4.241 4.350 -0.000 0.000 0.261 52 E C 0.294 176.937 176.600 0.072 0.000 0.987 52 E CA 0.362 56.784 56.400 0.036 0.000 0.926 52 E CB 0.336 29.998 29.700 -0.063 0.000 0.934 52 E HN 0.755 nan 8.360 nan 0.000 0.452 53 W N 3.630 124.931 121.300 0.001 0.000 3.097 53 W HA 0.155 4.815 4.660 -0.000 0.000 0.245 53 W C 0.778 177.297 176.519 0.001 0.000 1.120 53 W CA -0.381 56.964 57.345 0.001 0.000 1.468 53 W CB -0.131 29.329 29.460 0.001 0.000 0.851 53 W HN 0.317 nan 8.180 nan 0.000 0.692 54 R N 0.000 119.856 120.500 -1.073 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.539 56.100 -0.935 0.000 0.921 54 R CB 0.000 29.437 30.300 -1.439 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535