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 1bzk_8_A DATA FIRST_RESID 2 DATA SEQUENCE RYPYYLSDIT DAFSPQVLAA VIFIYFAALS PAITFGGLLG EK 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 2 R HA 0.000 4.408 4.340 0.113 0.000 0.208 2 R C 0.000 176.463 176.300 0.272 0.000 0.893 2 R CA 0.000 56.143 56.100 0.072 0.000 0.921 2 R CB 0.000 30.173 30.300 -0.211 0.000 0.687 3 Y N 1.677 122.054 120.300 0.127 0.000 2.184 3 Y HA -0.087 4.576 4.550 0.188 0.000 0.290 3 Y C -0.496 175.478 175.900 0.122 0.000 1.129 3 Y CA 3.393 61.576 58.100 0.138 0.000 1.144 3 Y CB -1.760 36.749 38.460 0.081 0.000 0.995 3 Y HN -0.086 8.418 8.280 0.375 0.000 0.513 4 P HA 0.069 4.505 4.420 0.026 0.000 0.220 4 P C 0.836 178.145 177.300 0.015 0.000 1.154 4 P CA 1.873 65.015 63.100 0.069 0.000 0.837 4 P CB -0.229 31.492 31.700 0.035 0.000 0.815 5 Y N -4.529 115.796 120.300 0.042 0.000 2.574 5 Y HA -0.255 4.301 4.550 0.011 0.000 0.294 5 Y C 0.714 176.611 175.900 -0.005 0.000 1.142 5 Y CA 2.633 60.729 58.100 -0.007 0.000 1.314 5 Y CB -0.477 37.944 38.460 -0.064 0.000 0.991 5 Y HN -0.144 8.312 8.280 0.294 0.000 0.555 6 Y N -2.323 118.045 120.300 0.114 0.000 2.114 6 Y HA -0.351 4.238 4.550 0.066 0.000 0.284 6 Y C 1.944 177.839 175.900 -0.008 0.000 1.119 6 Y CA 2.627 60.751 58.100 0.039 0.000 1.108 6 Y CB 0.046 38.494 38.460 -0.019 0.000 0.995 6 Y HN -0.718 7.647 8.280 0.242 0.060 0.491 7 L N -2.343 118.970 121.223 0.149 0.000 2.109 7 L HA -0.312 4.050 4.340 0.036 0.000 0.207 7 L C 1.456 178.348 176.870 0.037 0.000 1.086 7 L CA 2.323 57.186 54.840 0.038 0.000 0.760 7 L CB 0.125 42.158 42.059 -0.042 0.000 0.910 7 L HN -0.190 8.118 8.230 0.130 0.000 0.437 8 S N -4.921 110.787 115.700 0.014 0.000 2.803 8 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 8 S C 0.044 174.646 174.600 0.004 0.000 0.953 8 S CA 0.458 58.645 58.200 -0.023 0.000 0.983 8 S CB -0.357 62.773 63.200 -0.116 0.000 0.784 8 S HN -0.450 7.867 8.310 0.011 0.000 0.498 9 D N 1.641 122.083 120.400 0.070 0.000 2.165 9 D HA -0.028 4.692 4.640 0.133 0.000 0.213 9 D C 1.263 177.622 176.300 0.097 0.000 0.983 9 D CA 2.332 56.397 54.000 0.109 0.000 0.881 9 D CB 0.407 41.286 40.800 0.132 0.000 1.028 9 D HN -0.562 7.739 8.370 0.084 0.119 0.457 10 I N -3.233 117.383 120.570 0.077 0.000 2.731 10 I HA -0.013 4.206 4.170 0.081 0.000 0.260 10 I C 0.442 176.630 176.117 0.118 0.000 1.138 10 I CA 1.391 62.724 61.300 0.055 0.000 1.461 10 I CB 0.888 38.867 38.000 -0.036 0.000 1.128 10 I HN -0.141 8.111 8.210 0.071 0.000 0.438 11 T N -2.464 112.147 114.554 0.096 0.000 3.380 11 T HA -0.173 4.311 4.350 0.223 0.000 0.250 11 T C -0.097 174.686 174.700 0.138 0.000 1.082 11 T CA -0.167 62.018 62.100 0.141 0.000 0.968 11 T CB -1.144 67.769 68.868 0.076 0.000 1.027 11 T HN -0.386 7.892 8.240 0.063 0.000 0.575 12 D N -0.578 119.903 120.400 0.136 0.000 2.097 12 D HA -0.284 4.373 4.640 0.028 0.000 0.197 12 D C 0.439 176.773 176.300 0.056 0.000 0.984 12 D CA 2.318 56.358 54.000 0.066 0.000 0.826 12 D CB -0.438 40.389 40.800 0.046 0.000 0.973 12 D HN -0.516 7.834 8.370 0.163 0.119 0.460 13 A N -3.009 119.858 122.820 0.077 0.000 2.229 13 A HA 0.045 4.328 4.320 -0.062 0.000 0.211 13 A C 0.578 178.065 177.584 -0.160 0.000 1.193 13 A CA 0.605 52.597 52.037 -0.075 0.000 0.879 13 A CB 0.840 19.737 19.000 -0.172 0.000 0.911 13 A HN -0.088 8.173 8.150 0.185 0.000 0.492 14 F N -1.827 118.124 119.950 0.001 0.000 2.104 14 F HA -0.096 4.433 4.527 0.002 0.000 0.288 14 F C -0.050 175.750 175.800 0.001 0.000 1.107 14 F CA 2.199 60.200 58.000 0.002 0.000 1.208 14 F CB 1.016 40.019 39.000 0.005 0.000 1.033 14 F HN -0.602 7.936 8.300 0.396 0.000 0.478 15 S N -1.457 114.370 115.700 0.213 0.000 2.406 15 S HA 0.333 4.855 4.470 0.087 0.000 0.224 15 S C -1.882 172.760 174.600 0.070 0.000 1.426 15 S CA -3.623 54.643 58.200 0.110 0.000 1.179 15 S CB 1.424 64.682 63.200 0.097 0.000 1.042 15 S HN -0.253 8.120 8.310 0.260 0.093 0.479 16 P HA 0.165 4.600 4.420 0.024 0.000 0.212 16 P C 0.961 178.273 177.300 0.020 0.000 1.163 16 P CA 1.204 64.318 63.100 0.023 0.000 0.892 16 P CB 0.811 32.514 31.700 0.006 0.000 0.766 17 Q N -0.738 119.070 119.800 0.014 0.000 2.002 17 Q HA -0.305 4.039 4.340 0.008 0.000 0.204 17 Q C 2.403 178.414 176.000 0.019 0.000 0.988 17 Q CA 3.524 59.333 55.803 0.010 0.000 0.843 17 Q CB -0.970 27.769 28.738 0.001 0.000 0.908 17 Q HN 0.477 8.753 8.270 0.010 0.000 0.420 18 V N -0.979 118.949 119.914 0.023 0.000 2.660 18 V HA -0.364 3.771 4.120 0.024 0.000 0.257 18 V C 1.922 178.040 176.094 0.041 0.000 1.088 18 V CA 3.488 65.806 62.300 0.029 0.000 1.106 18 V CB -0.487 31.356 31.823 0.033 0.000 0.686 18 V HN -0.076 8.127 8.190 0.022 0.000 0.481 19 L N -0.309 120.937 121.223 0.039 0.000 1.994 19 L HA -0.343 4.020 4.340 0.039 0.000 0.208 19 L C 1.590 178.494 176.870 0.057 0.000 1.071 19 L CA 3.037 57.901 54.840 0.041 0.000 0.745 19 L CB -1.325 40.752 42.059 0.030 0.000 0.892 19 L HN -0.946 7.128 8.230 0.035 0.177 0.431 20 A N -1.491 121.362 122.820 0.056 0.000 1.865 20 A HA -0.458 3.918 4.320 0.092 0.000 0.217 20 A C 1.865 179.528 177.584 0.132 0.000 1.191 20 A CA 3.201 55.289 52.037 0.085 0.000 0.623 20 A CB -0.984 18.053 19.000 0.061 0.000 0.826 20 A HN -0.319 7.856 8.150 0.041 0.000 0.444 21 A N -1.304 121.570 122.820 0.090 0.000 1.869 21 A HA -0.372 3.995 4.320 0.079 0.000 0.218 21 A C 2.145 179.829 177.584 0.167 0.000 1.203 21 A CA 3.176 55.270 52.037 0.095 0.000 0.638 21 A CB -0.931 18.089 19.000 0.034 0.000 0.831 21 A HN -0.479 7.704 8.150 0.055 0.000 0.450 22 V N -1.369 118.621 119.914 0.126 0.000 2.392 22 V HA -0.451 3.752 4.120 0.137 0.000 0.249 22 V C 2.193 178.405 176.094 0.197 0.000 1.059 22 V CA 4.112 66.494 62.300 0.137 0.000 1.051 22 V CB -0.634 31.240 31.823 0.086 0.000 0.658 22 V HN -0.271 7.974 8.190 0.092 0.000 0.455 23 I N -0.531 120.156 120.570 0.195 0.000 2.493 23 I HA -0.514 3.802 4.170 0.243 0.000 0.254 23 I C 1.851 178.181 176.117 0.356 0.000 1.160 23 I CA 3.624 65.076 61.300 0.253 0.000 1.445 23 I CB -0.511 37.608 38.000 0.199 0.000 1.086 23 I HN -0.318 7.883 8.210 0.156 0.103 0.433 24 F N 1.397 121.445 119.950 0.163 0.000 2.134 24 F HA -0.475 4.125 4.527 0.121 0.000 0.299 24 F C 1.516 177.431 175.800 0.192 0.000 1.097 24 F CA 4.590 62.674 58.000 0.139 0.000 1.264 24 F CB 0.182 39.216 39.000 0.056 0.000 1.001 24 F HN -0.214 8.168 8.300 0.389 0.152 0.479 25 I N -1.690 119.088 120.570 0.347 0.000 2.286 25 I HA -0.567 3.731 4.170 0.214 0.000 0.245 25 I C 1.012 177.226 176.117 0.163 0.000 1.104 25 I CA 4.161 65.596 61.300 0.225 0.000 1.397 25 I CB -0.207 37.904 38.000 0.185 0.000 1.072 25 I HN -0.671 7.750 8.210 0.358 0.004 0.417 26 Y N 0.495 120.850 120.300 0.093 0.000 2.403 26 Y HA -0.500 4.048 4.550 -0.003 0.000 0.291 26 Y C 1.225 177.114 175.900 -0.019 0.000 1.143 26 Y CA 3.879 61.992 58.100 0.022 0.000 1.257 26 Y CB 0.180 38.643 38.460 0.004 0.000 0.984 26 Y HN -0.488 7.933 8.280 0.352 0.070 0.550 27 F N -2.553 117.426 119.950 0.048 0.000 2.416 27 F HA -0.177 4.357 4.527 0.011 0.000 0.296 27 F C 1.117 176.834 175.800 -0.138 0.000 1.099 27 F CA 2.321 60.282 58.000 -0.066 0.000 1.427 27 F CB 0.519 39.395 39.000 -0.206 0.000 1.079 27 F HN -0.412 7.937 8.300 0.351 0.161 0.536 28 A N -0.470 122.379 122.820 0.047 0.000 1.832 28 A HA -0.292 4.029 4.320 0.001 0.000 0.214 28 A C -0.050 177.517 177.584 -0.029 0.000 1.204 28 A CA 2.212 54.253 52.037 0.007 0.000 0.606 28 A CB -0.207 18.822 19.000 0.048 0.000 0.849 28 A HN -0.830 7.219 8.150 0.079 0.148 0.445 29 A N -2.655 120.126 122.820 -0.065 0.000 1.884 29 A HA 0.064 4.355 4.320 -0.048 0.000 0.212 29 A C 1.098 178.581 177.584 -0.169 0.000 1.265 29 A CA 1.416 53.399 52.037 -0.090 0.000 0.626 29 A CB 0.546 19.496 19.000 -0.083 0.000 0.943 29 A HN -0.525 7.591 8.150 -0.057 0.000 0.466 30 L N -2.975 118.038 121.223 -0.349 0.000 2.718 30 L HA 0.044 4.211 4.340 -0.288 0.000 0.242 30 L C 0.733 177.330 176.870 -0.455 0.000 1.203 30 L CA -0.620 53.920 54.840 -0.500 0.000 1.011 30 L CB -0.865 40.595 42.059 -0.999 0.000 1.250 30 L HN 0.279 8.274 8.230 -0.393 0.000 0.437 31 S N 1.259 116.777 115.700 -0.303 0.000 2.353 31 S HA -0.129 4.124 4.470 -0.464 -0.062 0.222 31 S C 0.112 174.594 174.600 -0.197 0.000 1.035 31 S CA 4.535 62.539 58.200 -0.327 0.000 1.025 31 S CB -1.083 61.959 63.200 -0.263 0.000 0.902 31 S HN 0.218 8.274 8.310 -0.231 0.115 0.440 32 P HA 0.259 4.667 4.420 -0.021 0.000 0.257 32 P C -0.312 177.022 177.300 0.056 0.000 1.241 32 P CA 0.310 63.400 63.100 -0.017 0.000 0.816 32 P CB 0.097 31.788 31.700 -0.017 0.000 1.150 33 A N -0.788 122.041 122.820 0.015 0.000 2.054 33 A HA -0.287 4.189 4.320 0.099 -0.097 0.223 33 A C 1.182 178.799 177.584 0.054 0.000 1.169 33 A CA 2.280 54.333 52.037 0.026 0.000 0.655 33 A CB -1.106 17.829 19.000 -0.108 0.000 0.812 33 A HN 0.245 8.177 8.150 -0.067 0.178 0.462 34 I N -2.918 117.697 120.570 0.075 0.000 2.148 34 I HA -0.518 3.731 4.170 0.131 0.000 0.229 34 I C 2.227 178.394 176.117 0.084 0.000 0.993 34 I CA 3.856 65.219 61.300 0.105 0.000 1.295 34 I CB 0.005 38.072 38.000 0.111 0.000 1.004 34 I HN -0.354 7.841 8.210 0.057 0.049 0.386 35 T N -2.400 112.209 114.554 0.092 0.000 3.014 35 T HA -0.126 4.265 4.350 0.067 0.000 0.263 35 T C 0.126 174.917 174.700 0.151 0.000 1.078 35 T CA 1.227 63.383 62.100 0.093 0.000 1.135 35 T CB 0.763 69.679 68.868 0.080 0.000 0.895 35 T HN -0.494 7.799 8.240 0.089 0.000 0.480 36 F N 3.542 123.483 119.950 -0.016 0.000 2.456 36 F HA 0.033 4.550 4.527 -0.017 0.000 0.358 36 F C -1.164 174.621 175.800 -0.024 0.000 1.095 36 F CA -0.400 57.587 58.000 -0.022 0.000 1.216 36 F CB 1.090 40.070 39.000 -0.032 0.000 1.125 36 F HN -0.839 7.609 8.300 0.247 0.000 0.549 37 G N 4.176 112.557 108.800 -0.698 0.000 2.824 37 G HA2 0.074 3.720 3.960 -0.523 0.000 0.288 37 G HA3 0.074 3.851 3.960 -0.306 0.000 0.288 37 G C -1.553 172.944 174.900 -0.671 0.000 1.554 37 G CA 0.433 45.192 45.100 -0.569 0.000 1.107 37 G HN 0.187 8.072 8.290 -0.676 0.000 0.566 38 G N 2.140 110.471 108.800 -0.782 0.000 2.733 38 G HA2 -0.143 3.649 3.960 -0.280 0.000 0.223 38 G HA3 -0.143 3.582 3.960 -0.391 0.000 0.223 38 G C -1.482 173.207 174.900 -0.351 0.000 3.546 38 G CA -0.200 44.625 45.100 -0.458 0.000 0.654 38 G HN -0.273 7.514 8.290 -0.838 0.000 0.432 39 L N -0.368 120.732 121.223 -0.204 0.000 2.349 39 L HA 0.418 4.782 4.340 0.040 0.000 0.275 39 L C -0.651 176.216 176.870 -0.005 0.000 1.115 39 L CA -0.215 54.596 54.840 -0.048 0.000 0.820 39 L CB 0.477 42.509 42.059 -0.044 0.000 1.135 39 L HN -0.326 7.783 8.230 -0.202 0.000 0.445 40 L N 4.247 125.496 121.223 0.044 0.000 2.453 40 L HA 0.239 4.587 4.340 0.015 0.000 0.190 40 L C -0.231 176.652 176.870 0.023 0.000 1.093 40 L CA 0.367 55.226 54.840 0.032 0.000 0.834 40 L CB 0.212 42.302 42.059 0.051 0.000 1.090 40 L HN 0.499 8.780 8.230 0.086 0.000 0.489 41 G N -1.942 106.877 108.800 0.031 0.000 2.742 41 G HA2 0.015 3.983 3.960 0.014 0.000 0.296 41 G HA3 0.015 3.985 3.960 0.018 0.000 0.296 41 G C -1.225 173.689 174.900 0.023 0.000 1.436 41 G CA -0.187 44.925 45.100 0.020 0.000 0.928 41 G HN -0.577 7.741 8.290 0.046 0.000 0.520 42 E N -0.217 119.993 120.200 0.017 0.000 2.106 42 E HA -0.076 4.287 4.350 0.021 0.000 0.192 42 E C 0.686 177.295 176.600 0.015 0.000 0.984 42 E CA 0.780 57.190 56.400 0.017 0.000 0.806 42 E CB 0.185 29.893 29.700 0.013 0.000 0.750 42 E HN 0.063 8.431 8.360 0.013 0.000 0.458 43 K N 0.000 120.408 120.400 0.013 0.000 2.780 43 K HA 0.000 4.326 4.320 0.010 0.000 0.191 43 K CA 0.000 56.293 56.287 0.011 0.000 0.838 43 K CB 0.000 32.505 32.500 0.009 0.000 1.064 43 K HN 0.000 8.257 8.250 0.012 0.000 0.543