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 2rbf_1_B DATA FIRST_RESID 4 DATA SEQUENCE TTMGVKLDDA TRERIKSAAT RIDRTPHWLI KQAIFSYLEQ LENSD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.720 174.700 0.033 0.000 1.109 4 T CA 0.000 62.116 62.100 0.027 0.000 1.349 4 T CB 0.000 68.883 68.868 0.025 0.000 0.612 5 T N 0.786 115.356 114.554 0.026 0.000 2.932 5 T HA 0.846 5.196 4.350 -0.000 0.000 0.289 5 T C -0.340 174.370 174.700 0.016 0.000 1.039 5 T CA -0.927 61.190 62.100 0.030 0.000 1.024 5 T CB 2.132 71.018 68.868 0.030 0.000 1.090 5 T HN 0.330 nan 8.240 nan 0.000 0.496 6 M N 0.787 120.393 119.600 0.010 0.000 2.724 6 M HA 0.658 5.138 4.480 -0.000 0.000 0.310 6 M C 0.274 176.573 176.300 -0.001 0.000 1.217 6 M CA -0.895 54.403 55.300 -0.003 0.000 0.894 6 M CB 2.457 35.045 32.600 -0.019 0.000 1.719 6 M HN 0.986 nan 8.290 nan 0.000 0.479 7 G N 0.295 109.091 108.800 -0.007 0.000 2.495 7 G HA2 0.631 4.591 3.960 -0.000 0.000 0.318 7 G HA3 0.631 4.591 3.960 -0.000 0.000 0.318 7 G C -2.006 172.884 174.900 -0.017 0.000 1.257 7 G CA -0.517 44.580 45.100 -0.006 0.000 0.962 7 G HN 0.532 nan 8.290 nan 0.000 0.483 8 V N 1.792 121.695 119.914 -0.019 0.000 2.531 8 V HA 0.580 4.700 4.120 -0.000 0.000 0.301 8 V C -0.372 175.709 176.094 -0.020 0.000 1.034 8 V CA -1.095 61.189 62.300 -0.028 0.000 0.865 8 V CB 1.635 33.431 31.823 -0.045 0.000 0.995 8 V HN 0.704 nan 8.190 nan 0.000 0.424 9 K N 6.611 126.999 120.400 -0.020 0.000 2.310 9 K HA 0.555 4.875 4.320 -0.000 0.000 0.290 9 K C -1.136 175.452 176.600 -0.019 0.000 1.077 9 K CA -0.254 56.024 56.287 -0.016 0.000 0.922 9 K CB 0.424 32.916 32.500 -0.014 0.000 1.057 9 K HN 0.671 nan 8.250 nan 0.000 0.479 10 L N 3.596 124.810 121.223 -0.015 0.000 2.342 10 L HA 0.357 4.697 4.340 -0.000 0.000 0.271 10 L C -0.119 176.744 176.870 -0.011 0.000 1.008 10 L CA -1.241 53.589 54.840 -0.016 0.000 0.818 10 L CB 1.779 43.828 42.059 -0.016 0.000 1.296 10 L HN 0.737 nan 8.230 nan 0.000 0.427 11 D N -1.005 119.388 120.400 -0.012 0.000 2.411 11 D HA 0.027 4.667 4.640 -0.000 0.000 0.251 11 D C 0.441 176.737 176.300 -0.006 0.000 1.201 11 D CA -0.448 53.547 54.000 -0.008 0.000 0.996 11 D CB 0.811 41.606 40.800 -0.009 0.000 1.101 11 D HN 0.445 nan 8.370 nan 0.000 0.504 12 D N -0.428 119.970 120.400 -0.004 0.000 2.117 12 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 12 D C 1.999 178.298 176.300 -0.002 0.000 0.987 12 D CA 1.742 55.741 54.000 -0.002 0.000 0.829 12 D CB -0.447 40.353 40.800 -0.001 0.000 0.961 12 D HN 0.487 nan 8.370 nan 0.000 0.460 13 A N -0.408 122.410 122.820 -0.003 0.000 1.883 13 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 13 A C 2.372 179.954 177.584 -0.004 0.000 1.186 13 A CA 2.401 54.436 52.037 -0.003 0.000 0.624 13 A CB -0.968 18.029 19.000 -0.004 0.000 0.822 13 A HN 0.307 nan 8.150 nan 0.000 0.444 14 T N -0.281 114.269 114.554 -0.007 0.000 2.777 14 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 14 T C 2.020 176.717 174.700 -0.005 0.000 1.040 14 T CA 1.322 63.416 62.100 -0.010 0.000 1.141 14 T CB -0.264 68.593 68.868 -0.017 0.000 0.868 14 T HN 0.495 nan 8.240 nan 0.000 0.444 15 R N 1.092 121.591 120.500 -0.002 0.000 2.117 15 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 15 R C 2.488 178.792 176.300 0.008 0.000 1.143 15 R CA 1.507 57.610 56.100 0.004 0.000 0.968 15 R CB -0.300 30.003 30.300 0.005 0.000 0.863 15 R HN 0.576 nan 8.270 nan 0.000 0.444 16 E N 0.320 120.523 120.200 0.005 0.000 2.038 16 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 16 E C 2.168 178.773 176.600 0.008 0.000 1.000 16 E CA 1.243 57.646 56.400 0.006 0.000 0.803 16 E CB -0.040 29.662 29.700 0.004 0.000 0.750 16 E HN 0.294 nan 8.360 nan 0.000 0.448 17 R N 0.364 120.867 120.500 0.006 0.000 2.081 17 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 17 R C 2.438 178.746 176.300 0.014 0.000 1.131 17 R CA 1.157 57.262 56.100 0.008 0.000 0.960 17 R CB -0.339 29.962 30.300 0.003 0.000 0.856 17 R HN 0.212 nan 8.270 nan 0.000 0.436 18 I N 1.181 121.760 120.570 0.014 0.000 2.179 18 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 18 I C 3.037 179.175 176.117 0.035 0.000 1.088 18 I CA 1.950 63.264 61.300 0.025 0.000 1.357 18 I CB -0.576 37.436 38.000 0.021 0.000 1.051 18 I HN 0.271 nan 8.210 nan 0.000 0.409 19 K N 0.942 121.359 120.400 0.028 0.000 2.025 19 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 19 K C 2.212 178.826 176.600 0.023 0.000 1.049 19 K CA 1.890 58.194 56.287 0.028 0.000 0.933 19 K CB -1.481 31.032 32.500 0.021 0.000 0.714 19 K HN 0.572 nan 8.250 nan 0.000 0.438 20 S N 0.549 116.260 115.700 0.018 0.000 2.382 20 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 20 S C 2.489 177.099 174.600 0.018 0.000 1.027 20 S CA 1.221 59.429 58.200 0.014 0.000 0.991 20 S CB -0.441 62.766 63.200 0.011 0.000 0.823 20 S HN 0.782 nan 8.310 nan 0.000 0.469 21 A N 1.971 124.806 122.820 0.026 0.000 1.929 21 A HA 0.440 4.760 4.320 -0.000 0.000 0.216 21 A C 2.489 180.099 177.584 0.043 0.000 1.176 21 A CA 1.388 53.446 52.037 0.035 0.000 0.628 21 A CB -1.308 17.718 19.000 0.043 0.000 0.816 21 A HN 0.770 nan 8.150 nan 0.000 0.444 22 A N -0.992 121.858 122.820 0.050 0.000 1.969 22 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 22 A C 2.264 179.850 177.584 0.002 0.000 1.169 22 A CA 2.177 54.244 52.037 0.051 0.000 0.635 22 A CB -1.067 17.978 19.000 0.074 0.000 0.810 22 A HN 0.406 nan 8.150 nan 0.000 0.445 23 T N -0.411 114.145 114.554 0.003 0.000 2.777 23 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 23 T C 2.051 176.739 174.700 -0.020 0.000 1.040 23 T CA 1.455 63.548 62.100 -0.012 0.000 1.141 23 T CB -0.217 68.649 68.868 -0.004 0.000 0.868 23 T HN 0.516 nan 8.240 nan 0.000 0.444 24 R N 1.067 121.562 120.500 -0.008 0.000 2.103 24 R HA -0.056 4.284 4.340 -0.000 0.000 0.242 24 R C 2.354 178.640 176.300 -0.023 0.000 1.142 24 R CA 1.531 57.625 56.100 -0.010 0.000 0.960 24 R CB -0.493 29.809 30.300 0.003 0.000 0.858 24 R HN 0.563 nan 8.270 nan 0.000 0.439 25 I N -2.408 118.142 120.570 -0.033 0.000 3.883 25 I HA 0.198 4.368 4.170 -0.000 0.000 0.326 25 I C -0.422 175.609 176.117 -0.144 0.000 1.283 25 I CA 0.072 61.332 61.300 -0.067 0.000 1.161 25 I CB 0.222 38.199 38.000 -0.038 0.000 1.012 25 I HN 0.036 nan 8.210 nan 0.000 0.421 26 D N 2.273 122.599 120.400 -0.124 0.000 2.739 26 D HA -0.157 4.483 4.640 -0.000 0.000 0.240 26 D C -0.423 175.728 176.300 -0.249 0.000 1.114 26 D CA 0.596 54.508 54.000 -0.148 0.000 0.695 26 D CB -0.182 40.540 40.800 -0.130 0.000 1.078 26 D HN 0.474 nan 8.370 nan 0.000 0.434 27 R N -0.718 119.632 120.500 -0.249 0.000 2.836 27 R HA 0.646 4.986 4.340 -0.000 0.000 0.269 27 R C 0.184 176.434 176.300 -0.083 0.000 1.010 27 R CA -0.204 55.690 56.100 -0.343 0.000 0.930 27 R CB 0.818 30.703 30.300 -0.692 0.000 1.218 27 R HN 0.241 nan 8.270 nan 0.000 0.473 28 T N -1.752 112.819 114.554 0.027 0.000 2.882 28 T HA 0.262 4.612 4.350 -0.000 0.000 0.287 28 T C -1.818 172.998 174.700 0.192 0.000 1.014 28 T CA -1.473 60.700 62.100 0.121 0.000 1.049 28 T CB 1.156 70.122 68.868 0.163 0.000 1.001 28 T HN 0.145 nan 8.240 nan 0.000 0.525 29 P HA -0.198 nan 4.420 nan 0.000 0.216 29 P C 1.474 178.872 177.300 0.162 0.000 1.153 29 P CA 1.177 64.359 63.100 0.138 0.000 0.858 29 P CB -0.171 31.586 31.700 0.095 0.000 0.789 30 H N -1.980 117.153 119.070 0.105 0.000 2.290 30 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 30 H C 2.054 177.458 175.328 0.128 0.000 1.087 30 H CA 2.004 58.105 56.048 0.089 0.000 1.291 30 H CB -0.911 28.900 29.762 0.081 0.000 1.369 30 H HN 0.143 nan 8.280 nan 0.000 0.492 31 W N 1.577 122.895 121.300 0.029 0.000 2.318 31 W HA -0.263 4.397 4.660 -0.000 0.000 0.313 31 W C 2.730 179.216 176.519 -0.055 0.000 1.221 31 W CA 1.981 59.322 57.345 -0.007 0.000 1.266 31 W CB -0.695 28.803 29.460 0.064 0.000 1.150 31 W HN 0.255 nan 8.180 nan 0.000 0.496 32 L N 0.448 121.890 121.223 0.366 0.000 2.012 32 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 32 L C 2.401 179.212 176.870 -0.098 0.000 1.073 32 L CA 2.198 57.154 54.840 0.193 0.000 0.748 32 L CB -0.618 41.582 42.059 0.234 0.000 0.891 32 L HN 0.075 nan 8.230 nan 0.000 0.431 33 I N -0.461 120.033 120.570 -0.126 0.000 2.226 33 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 33 I C 2.522 178.430 176.117 -0.347 0.000 1.100 33 I CA 1.423 62.600 61.300 -0.206 0.000 1.374 33 I CB -0.357 37.538 38.000 -0.176 0.000 1.057 33 I HN 0.224 nan 8.210 nan 0.000 0.413 34 K N 0.207 120.325 120.400 -0.471 0.000 2.026 34 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 34 K C 2.259 178.441 176.600 -0.698 0.000 1.048 34 K CA 1.203 57.105 56.287 -0.643 0.000 0.929 34 K CB -0.144 32.023 32.500 -0.555 0.000 0.713 34 K HN 0.251 nan 8.250 nan 0.000 0.439 35 Q N 0.123 119.580 119.800 -0.571 0.000 2.124 35 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 35 Q C 2.168 178.021 176.000 -0.245 0.000 0.977 35 Q CA 1.589 57.142 55.803 -0.416 0.000 0.850 35 Q CB -0.400 27.878 28.738 -0.766 0.000 0.901 35 Q HN 0.333 nan 8.270 nan 0.000 0.429 36 A N 0.817 123.491 122.820 -0.245 0.000 1.908 36 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 36 A C 2.205 179.708 177.584 -0.135 0.000 1.181 36 A CA 1.385 53.335 52.037 -0.146 0.000 0.627 36 A CB -0.717 18.197 19.000 -0.143 0.000 0.818 36 A HN 0.328 nan 8.150 nan 0.000 0.445 37 I N -1.650 118.761 120.570 -0.265 0.000 2.142 37 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 37 I C 2.338 178.353 176.117 -0.171 0.000 1.078 37 I CA 1.525 62.670 61.300 -0.258 0.000 1.343 37 I CB -0.503 37.237 38.000 -0.432 0.000 1.046 37 I HN 0.373 nan 8.210 nan 0.000 0.405 38 F N 0.141 120.047 119.950 -0.074 0.000 2.126 38 F HA -0.302 4.225 4.527 0.000 0.000 0.299 38 F C 2.955 178.734 175.800 -0.035 0.000 1.096 38 F CA 1.516 59.477 58.000 -0.066 0.000 1.255 38 F CB -0.582 38.352 39.000 -0.110 0.000 0.997 38 F HN 0.069 nan 8.300 nan 0.000 0.479 39 S N -0.631 115.150 115.700 0.135 0.000 2.368 39 S HA -0.258 4.212 4.470 -0.000 0.000 0.224 39 S C 1.986 176.656 174.600 0.117 0.000 1.029 39 S CA 1.051 59.310 58.200 0.100 0.000 0.988 39 S CB -0.656 62.585 63.200 0.068 0.000 0.838 39 S HN 0.429 nan 8.310 nan 0.000 0.462 40 Y N 1.838 122.127 120.300 -0.017 0.000 2.200 40 Y HA 0.077 4.627 4.550 -0.000 0.000 0.290 40 Y C 1.959 177.855 175.900 -0.006 0.000 1.137 40 Y CA 1.409 59.497 58.100 -0.020 0.000 1.163 40 Y CB -0.393 38.041 38.460 -0.042 0.000 0.988 40 Y HN 0.249 nan 8.280 nan 0.000 0.518 41 L N -0.740 120.516 121.223 0.055 0.000 2.046 41 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 41 L C 2.417 179.263 176.870 -0.041 0.000 1.077 41 L CA 1.657 56.490 54.840 -0.010 0.000 0.747 41 L CB -0.794 41.307 42.059 0.070 0.000 0.896 41 L HN 0.050 nan 8.230 nan 0.000 0.432 42 E N -0.479 119.722 120.200 0.000 0.000 2.085 42 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 42 E C 2.056 178.621 176.600 -0.057 0.000 0.994 42 E CA 1.423 57.814 56.400 -0.015 0.000 0.801 42 E CB -0.457 29.247 29.700 0.007 0.000 0.743 42 E HN 0.618 nan 8.360 nan 0.000 0.453 43 Q N -0.195 119.550 119.800 -0.090 0.000 2.061 43 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 43 Q C 2.513 178.408 176.000 -0.176 0.000 0.984 43 Q CA 1.692 57.416 55.803 -0.131 0.000 0.846 43 Q CB -0.354 28.287 28.738 -0.162 0.000 0.902 43 Q HN 0.386 nan 8.270 nan 0.000 0.421 44 L N 0.213 121.280 121.223 -0.260 0.000 2.056 44 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 44 L C 2.093 178.892 176.870 -0.119 0.000 1.078 44 L CA 1.277 55.983 54.840 -0.223 0.000 0.749 44 L CB -0.378 41.519 42.059 -0.269 0.000 0.901 44 L HN 0.261 nan 8.230 nan 0.000 0.433 45 E N -0.077 120.070 120.200 -0.089 0.000 2.152 45 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 45 E C 1.616 178.189 176.600 -0.045 0.000 0.983 45 E CA 0.616 56.984 56.400 -0.053 0.000 0.818 45 E CB 0.045 29.725 29.700 -0.034 0.000 0.758 45 E HN 0.409 nan 8.360 nan 0.000 0.467 46 N N 0.395 119.066 118.700 -0.049 0.000 2.467 46 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 46 N C 0.429 175.915 175.510 -0.040 0.000 1.106 46 N CA 0.205 53.231 53.050 -0.039 0.000 0.892 46 N CB 0.323 38.790 38.487 -0.033 0.000 0.969 46 N HN -0.067 nan 8.380 nan 0.000 0.454 47 S N 0.833 116.502 115.700 -0.053 0.000 2.603 47 S HA 0.194 4.664 4.470 -0.000 0.000 0.268 47 S C -0.418 174.160 174.600 -0.036 0.000 1.317 47 S CA -0.518 57.654 58.200 -0.047 0.000 1.012 47 S CB 0.564 63.726 63.200 -0.064 0.000 0.926 47 S HN 0.273 nan 8.310 nan 0.000 0.539 48 D N 0.000 120.383 120.400 -0.029 0.000 6.856 48 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 48 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 48 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 48 D HN 0.000 nan 8.370 nan 0.000 0.683