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 2p81_1_A DATA FIRST_RESID 16 DATA SEQUENCE AKREFNENRY LTERRRQQLS SELGLNEAQI KIWFQNKRAK IKKS 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 16 A HA 0.000 4.323 4.320 0.005 0.000 0.244 16 A C 0.000 177.589 177.584 0.008 0.000 1.274 16 A CA 0.000 52.041 52.037 0.006 0.000 0.836 16 A CB 0.000 19.004 19.000 0.007 0.000 0.831 17 K N 1.651 122.057 120.400 0.009 0.000 2.285 17 K HA 0.090 4.423 4.320 0.022 0.000 0.286 17 K C -0.316 176.289 176.600 0.008 0.000 1.072 17 K CA -0.032 56.264 56.287 0.015 0.000 0.913 17 K CB -0.078 32.432 32.500 0.017 0.000 1.067 17 K HN 0.155 8.409 8.250 0.008 0.000 0.479 18 R N 2.218 122.721 120.500 0.005 0.000 4.137 18 R HA 0.046 4.378 4.340 -0.013 0.000 0.082 18 R C -0.085 176.189 176.300 -0.043 0.000 0.716 18 R CA 0.081 56.172 56.100 -0.016 0.000 1.733 18 R CB 1.245 31.531 30.300 -0.022 0.000 1.564 18 R HN 0.572 8.851 8.270 0.015 0.000 0.427 19 E N -0.740 119.426 120.200 -0.058 0.000 2.456 19 E HA 0.326 4.535 4.350 -0.235 0.000 0.276 19 E C -1.247 175.307 176.600 -0.077 0.000 0.981 19 E CA -0.336 55.965 56.400 -0.165 0.000 0.814 19 E CB 2.687 32.261 29.700 -0.210 0.000 1.382 19 E HN -0.084 8.258 8.360 -0.030 0.000 0.459 20 F N -1.429 118.497 119.950 -0.039 0.000 2.814 20 F HA 0.350 4.840 4.527 -0.062 0.000 0.353 20 F C -2.009 173.762 175.800 -0.049 0.000 1.177 20 F CA -1.918 56.042 58.000 -0.067 0.000 1.036 20 F CB 0.429 39.359 39.000 -0.117 0.000 1.455 20 F HN -0.192 7.565 8.300 -0.905 0.000 0.520 21 N N 1.876 120.813 118.700 0.394 0.000 2.406 21 N HA -0.123 4.731 4.740 0.190 0.000 0.269 21 N C -0.777 175.011 175.510 0.463 0.000 1.210 21 N CA 0.259 53.492 53.050 0.305 0.000 0.966 21 N CB -0.474 38.176 38.487 0.271 0.000 1.293 21 N HN 0.156 8.717 8.380 0.301 0.000 0.491 22 E N 4.683 125.043 120.200 0.266 0.000 1.800 22 E HA -0.210 4.418 4.350 0.463 0.000 0.262 22 E C -0.977 175.777 176.600 0.256 0.000 1.219 22 E CA 0.363 56.918 56.400 0.259 0.000 1.051 22 E CB -0.765 28.968 29.700 0.055 0.000 1.074 22 E HN -0.078 8.352 8.360 0.116 0.000 0.433 23 N N 1.428 120.350 118.700 0.370 0.000 2.522 23 N HA -0.423 4.506 4.740 0.314 0.000 0.281 23 N C -1.368 174.236 175.510 0.156 0.000 1.267 23 N CA 1.104 54.307 53.050 0.255 0.000 0.675 23 N CB -1.060 37.514 38.487 0.144 0.000 0.890 23 N HN 0.462 9.123 8.380 0.512 0.026 0.542 24 R N -2.329 118.299 120.500 0.212 0.000 4.061 24 R HA -0.063 4.285 4.340 0.013 0.000 0.064 24 R C 0.834 177.176 176.300 0.070 0.000 0.748 24 R CA 0.800 56.966 56.100 0.110 0.000 2.017 24 R CB 0.658 31.046 30.300 0.147 0.000 1.493 24 R HN -0.004 8.518 8.270 0.421 0.000 0.437 25 Y N 0.123 120.450 120.300 0.044 0.000 2.096 25 Y HA -0.322 4.247 4.550 0.032 0.000 0.276 25 Y C 0.118 176.036 175.900 0.031 0.000 1.209 25 Y CA 2.693 60.815 58.100 0.037 0.000 1.137 25 Y CB -0.975 37.511 38.460 0.043 0.000 0.956 25 Y HN 0.068 8.751 8.280 0.673 0.000 0.506 26 L N -6.059 114.565 121.223 -0.999 0.000 2.840 26 L HA 0.166 4.315 4.340 -0.318 0.000 0.249 26 L C 1.146 177.777 176.870 -0.399 0.000 1.119 26 L CA 0.213 54.669 54.840 -0.641 0.000 0.930 26 L CB -0.123 41.494 42.059 -0.738 0.000 1.295 26 L HN -0.297 6.827 8.230 -1.835 0.005 0.534 27 T N 4.557 118.855 114.554 -0.427 0.000 2.520 27 T HA -0.477 3.650 4.350 -0.372 0.000 0.258 27 T C 1.571 176.062 174.700 -0.349 0.000 1.125 27 T CA 5.321 67.219 62.100 -0.336 0.000 1.206 27 T CB -0.163 68.581 68.868 -0.206 0.000 0.864 27 T HN -0.132 7.702 8.240 -0.566 0.066 0.400 28 E N 0.587 120.650 120.200 -0.230 0.000 2.153 28 E HA -0.333 3.883 4.350 -0.224 0.000 0.194 28 E C 2.589 179.098 176.600 -0.152 0.000 0.988 28 E CA 3.119 59.409 56.400 -0.183 0.000 0.811 28 E CB -0.628 29.006 29.700 -0.109 0.000 0.746 28 E HN 0.026 8.282 8.360 -0.174 0.000 0.466 29 R N -2.081 118.340 120.500 -0.132 0.000 2.066 29 R HA -0.233 4.064 4.340 -0.072 0.000 0.232 29 R C 2.435 178.683 176.300 -0.087 0.000 1.131 29 R CA 2.403 58.448 56.100 -0.092 0.000 0.955 29 R CB -0.214 30.041 30.300 -0.075 0.000 0.851 29 R HN -0.745 7.420 8.270 -0.146 0.018 0.432 30 R N -1.214 119.231 120.500 -0.093 0.000 2.161 30 R HA -0.132 4.195 4.340 -0.020 0.000 0.213 30 R C 2.532 178.811 176.300 -0.034 0.000 1.055 30 R CA 2.591 58.679 56.100 -0.019 0.000 0.996 30 R CB -0.071 30.283 30.300 0.089 0.000 0.901 30 R HN 0.275 8.329 8.270 -0.134 0.135 0.456 31 R N -0.571 119.818 120.500 -0.184 0.000 2.081 31 R HA -0.392 3.819 4.340 -0.215 0.000 0.235 31 R C 2.497 178.702 176.300 -0.158 0.000 1.131 31 R CA 3.976 59.911 56.100 -0.275 0.000 0.960 31 R CB -0.126 29.895 30.300 -0.465 0.000 0.856 31 R HN 0.479 8.393 8.270 -0.244 0.209 0.436 32 Q N -1.651 118.071 119.800 -0.129 0.000 2.123 32 Q HA -0.198 4.086 4.340 -0.093 0.000 0.199 32 Q C 2.351 178.305 176.000 -0.076 0.000 0.966 32 Q CA 2.789 58.536 55.803 -0.093 0.000 0.845 32 Q CB -0.888 27.805 28.738 -0.076 0.000 0.907 32 Q HN -0.438 7.750 8.270 -0.136 0.000 0.439 33 Q N 0.486 120.244 119.800 -0.070 0.000 2.137 33 Q HA -0.151 4.159 4.340 -0.049 0.000 0.198 33 Q C 2.739 178.696 176.000 -0.072 0.000 0.960 33 Q CA 2.848 58.617 55.803 -0.056 0.000 0.847 33 Q CB 0.333 29.047 28.738 -0.040 0.000 0.915 33 Q HN -0.756 7.471 8.270 -0.073 0.000 0.448 34 L N -0.907 120.257 121.223 -0.099 0.000 2.083 34 L HA -0.386 3.869 4.340 -0.141 0.000 0.209 34 L C 1.874 178.641 176.870 -0.172 0.000 1.083 34 L CA 3.098 57.836 54.840 -0.170 0.000 0.752 34 L CB -0.415 41.462 42.059 -0.304 0.000 0.899 34 L HN 0.687 8.744 8.230 -0.086 0.121 0.433 35 S N -0.222 115.395 115.700 -0.139 0.000 2.348 35 S HA -0.340 4.052 4.470 -0.130 0.000 0.221 35 S C 2.400 176.953 174.600 -0.078 0.000 1.033 35 S CA 3.427 61.561 58.200 -0.111 0.000 1.010 35 S CB -0.067 63.080 63.200 -0.088 0.000 0.891 35 S HN -0.235 7.986 8.310 -0.126 0.012 0.442 36 S N 1.894 117.555 115.700 -0.064 0.000 2.383 36 S HA -0.208 4.238 4.470 -0.040 0.000 0.227 36 S C 1.824 176.399 174.600 -0.042 0.000 1.026 36 S CA 2.935 61.107 58.200 -0.046 0.000 0.981 36 S CB 0.058 63.234 63.200 -0.038 0.000 0.818 36 S HN -0.557 7.713 8.310 -0.068 0.000 0.472 37 E N 1.053 121.223 120.200 -0.049 0.000 2.047 37 E HA -0.166 4.168 4.350 -0.027 0.000 0.191 37 E C 1.597 178.175 176.600 -0.036 0.000 0.987 37 E CA 1.868 58.245 56.400 -0.038 0.000 0.799 37 E CB 0.266 29.943 29.700 -0.040 0.000 0.752 37 E HN -0.150 8.066 8.360 -0.060 0.108 0.449 38 L N -3.769 117.420 121.223 -0.058 0.000 2.341 38 L HA 0.018 4.347 4.340 -0.019 0.000 0.214 38 L C 1.136 177.986 176.870 -0.033 0.000 1.115 38 L CA 0.317 55.131 54.840 -0.044 0.000 0.820 38 L CB 0.389 42.401 42.059 -0.078 0.000 0.944 38 L HN 0.157 8.214 8.230 -0.085 0.122 0.452 39 G N -1.926 106.849 108.800 -0.041 0.000 2.176 39 G HA2 -0.368 3.601 3.960 -0.030 0.000 0.252 39 G HA3 -0.368 3.581 3.960 -0.018 0.000 0.252 39 G C -0.746 174.138 174.900 -0.026 0.000 1.024 39 G CA 0.646 45.729 45.100 -0.028 0.000 0.755 39 G HN -0.087 7.954 8.290 -0.053 0.217 0.507 40 L N -4.557 116.641 121.223 -0.041 0.000 2.332 40 L HA 0.488 4.821 4.340 -0.012 0.000 0.269 40 L C -0.617 176.233 176.870 -0.033 0.000 1.016 40 L CA -2.446 52.377 54.840 -0.030 0.000 0.809 40 L CB 1.590 43.631 42.059 -0.031 0.000 1.280 40 L HN -0.675 7.493 8.230 -0.063 0.024 0.447 41 N N -1.219 117.472 118.700 -0.014 0.000 2.515 41 N HA 0.084 4.811 4.740 -0.021 0.000 0.279 41 N C 1.179 176.683 175.510 -0.009 0.000 1.164 41 N CA -0.344 52.699 53.050 -0.012 0.000 0.982 41 N CB 1.410 39.897 38.487 0.000 0.000 1.170 41 N HN 0.174 8.554 8.380 -0.001 0.000 0.474 42 E N 2.638 122.828 120.200 -0.016 0.000 2.219 42 E HA -0.432 3.905 4.350 -0.023 0.000 0.198 42 E C 1.165 177.779 176.600 0.023 0.000 0.998 42 E CA 3.455 59.848 56.400 -0.012 0.000 0.818 42 E CB -0.258 29.426 29.700 -0.027 0.000 0.741 42 E HN 0.603 8.950 8.360 -0.021 0.000 0.477 43 A N -1.432 121.403 122.820 0.025 0.000 1.978 43 A HA -0.198 4.146 4.320 0.041 0.000 0.220 43 A C 2.405 180.032 177.584 0.071 0.000 1.170 43 A CA 2.864 54.926 52.037 0.041 0.000 0.636 43 A CB -1.051 17.967 19.000 0.031 0.000 0.810 43 A HN 0.146 8.272 8.150 0.013 0.033 0.448 44 Q N -2.472 117.372 119.800 0.074 0.000 2.245 44 Q HA -0.144 4.269 4.340 0.121 0.000 0.201 44 Q C 2.485 178.603 176.000 0.197 0.000 0.955 44 Q CA 2.083 57.956 55.803 0.117 0.000 0.870 44 Q CB -0.161 28.630 28.738 0.090 0.000 0.945 44 Q HN -0.098 8.061 8.270 0.048 0.140 0.461 45 I N 1.495 122.155 120.570 0.150 0.000 2.315 45 I HA -0.437 3.891 4.170 0.264 0.000 0.248 45 I C 1.831 178.198 176.117 0.416 0.000 1.117 45 I CA 2.886 64.341 61.300 0.258 0.000 1.404 45 I CB -1.155 36.904 38.000 0.098 0.000 1.071 45 I HN -0.242 7.865 8.210 0.081 0.152 0.419 46 K N 0.504 121.043 120.400 0.230 0.000 2.009 46 K HA -0.327 4.113 4.320 0.200 0.000 0.210 46 K C 2.805 179.552 176.600 0.245 0.000 1.049 46 K CA 4.210 60.618 56.287 0.202 0.000 0.929 46 K CB -0.208 32.358 32.500 0.110 0.000 0.714 46 K HN -0.124 8.218 8.250 0.153 0.000 0.440 47 I N -1.048 119.649 120.570 0.212 0.000 2.252 47 I HA -0.336 3.912 4.170 0.131 0.000 0.245 47 I C 1.371 177.614 176.117 0.210 0.000 1.102 47 I CA 4.289 65.692 61.300 0.171 0.000 1.385 47 I CB 0.132 38.207 38.000 0.125 0.000 1.064 47 I HN -0.817 7.506 8.210 0.190 0.000 0.414 48 W N 0.709 122.043 121.300 0.056 0.000 2.333 48 W HA -0.520 4.109 4.660 -0.052 0.000 0.316 48 W C 1.880 178.341 176.519 -0.098 0.000 1.215 48 W CA 4.189 61.516 57.345 -0.029 0.000 1.278 48 W CB 0.228 29.669 29.460 -0.033 0.000 1.154 48 W HN 0.326 8.645 8.180 0.425 0.116 0.486 49 F N -2.640 117.685 119.950 0.626 0.000 2.146 49 F HA -0.491 4.353 4.527 0.528 0.000 0.298 49 F C 2.404 178.289 175.800 0.141 0.000 1.096 49 F CA 4.576 62.846 58.000 0.451 0.000 1.275 49 F CB 0.051 39.274 39.000 0.373 0.000 1.008 49 F HN 0.616 9.328 8.300 0.899 0.127 0.480 50 Q N -1.916 118.053 119.800 0.281 0.000 2.167 50 Q HA -0.366 4.067 4.340 0.156 0.000 0.202 50 Q C 2.722 178.749 176.000 0.045 0.000 0.970 50 Q CA 3.317 59.208 55.803 0.147 0.000 0.855 50 Q CB -0.354 28.460 28.738 0.126 0.000 0.911 50 Q HN 0.203 8.568 8.270 0.341 0.110 0.438 51 N N 0.281 118.972 118.700 -0.014 0.000 2.270 51 N HA -0.169 4.536 4.740 -0.057 0.000 0.181 51 N C 1.941 177.343 175.510 -0.180 0.000 1.016 51 N CA 2.615 55.605 53.050 -0.100 0.000 0.870 51 N CB -0.312 38.092 38.487 -0.139 0.000 0.979 51 N HN 0.356 8.530 8.380 0.022 0.219 0.431 52 K N 0.800 121.030 120.400 -0.282 0.000 2.155 52 K HA -0.224 3.885 4.320 -0.352 0.000 0.203 52 K C 2.073 178.587 176.600 -0.143 0.000 1.052 52 K CA 2.740 58.828 56.287 -0.332 0.000 0.948 52 K CB -0.019 32.135 32.500 -0.577 0.000 0.728 52 K HN -0.362 7.618 8.250 -0.289 0.096 0.448 53 R N -2.655 117.816 120.500 -0.049 0.000 2.161 53 R HA -0.123 4.223 4.340 0.010 0.000 0.213 53 R C 1.720 178.019 176.300 -0.001 0.000 1.055 53 R CA 2.163 58.270 56.100 0.012 0.000 0.996 53 R CB 0.065 30.412 30.300 0.078 0.000 0.901 53 R HN -0.504 7.728 8.270 -0.030 0.020 0.456 54 A N 0.653 123.464 122.820 -0.016 0.000 1.825 54 A HA -0.152 4.169 4.320 0.001 0.000 0.214 54 A C 1.336 178.902 177.584 -0.030 0.000 1.206 54 A CA 1.895 53.923 52.037 -0.015 0.000 0.609 54 A CB -0.367 18.623 19.000 -0.017 0.000 0.851 54 A HN -0.453 7.587 8.150 -0.027 0.094 0.445 55 K N -3.187 117.181 120.400 -0.054 0.000 2.026 55 K HA -0.144 4.150 4.320 -0.043 0.000 0.208 55 K C 0.325 176.893 176.600 -0.055 0.000 1.048 55 K CA 0.147 56.400 56.287 -0.057 0.000 0.929 55 K CB 0.690 33.143 32.500 -0.079 0.000 0.713 55 K HN -0.534 7.675 8.250 -0.069 0.000 0.439 56 I N -1.353 119.175 120.570 -0.069 0.000 8.192 56 I HA -0.442 3.828 4.170 -0.067 -0.140 0.126 56 I C -0.692 175.389 176.117 -0.061 0.000 1.847 56 I CA 0.043 61.308 61.300 -0.058 0.000 2.049 56 I CB -1.957 36.025 38.000 -0.031 0.000 3.776 56 I HN -0.379 7.778 8.210 -0.089 0.000 0.173 57 K N 2.427 122.781 120.400 -0.077 0.000 1.929 57 K HA -0.307 3.963 4.320 -0.083 0.000 0.545 57 K C -1.725 174.838 176.600 -0.063 0.000 1.695 57 K CA 1.384 57.630 56.287 -0.069 0.000 1.020 57 K CB -0.247 32.225 32.500 -0.047 0.000 1.614 57 K HN 0.174 8.366 8.250 -0.097 0.000 0.730 58 K N 0.019 120.389 120.400 -0.051 0.000 2.424 58 K HA 0.096 4.389 4.320 -0.046 0.000 0.200 58 K C -0.292 176.289 176.600 -0.032 0.000 1.279 58 K CA -0.044 56.217 56.287 -0.044 0.000 0.918 58 K CB 0.893 33.366 32.500 -0.045 0.000 1.287 58 K HN 0.072 8.294 8.250 -0.047 0.000 0.502 59 S N 0.000 115.683 115.700 -0.029 0.000 0.000 59 S HA 0.000 4.458 4.470 -0.020 0.000 0.000 59 S CA 0.000 58.187 58.200 -0.022 0.000 0.000 59 S CB 0.000 63.188 63.200 -0.020 0.000 0.000 59 S HN 0.000 8.291 8.310 -0.031 0.000 0.000