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 1k8a_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 K N 1.594 121.991 120.400 -0.005 0.000 2.367 2 K HA 0.278 4.598 4.320 -0.000 0.000 0.263 2 K C 0.258 176.855 176.600 -0.004 0.000 1.000 2 K CA -0.640 55.644 56.287 -0.005 0.000 0.891 2 K CB 2.023 34.520 32.500 -0.004 0.000 1.117 2 K HN 0.812 nan 8.250 nan 0.000 0.443 3 K N 0.256 120.652 120.400 -0.006 0.000 2.098 3 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 3 K C 0.164 176.762 176.600 -0.004 0.000 0.999 3 K CA -0.491 55.794 56.287 -0.004 0.000 0.924 3 K CB 0.932 33.428 32.500 -0.006 0.000 1.028 3 K HN 0.456 nan 8.250 nan 0.000 0.466 4 S N 0.454 116.153 115.700 -0.002 0.000 2.738 4 S HA 0.159 4.629 4.470 -0.000 0.000 0.284 4 S C 0.924 175.523 174.600 -0.002 0.000 1.146 4 S CA -0.841 57.358 58.200 -0.002 0.000 0.997 4 S CB 1.553 64.753 63.200 -0.000 0.000 1.081 4 S HN 0.828 nan 8.310 nan 0.000 0.553 5 K N 0.050 120.449 120.400 -0.001 0.000 2.097 5 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 5 K C 2.132 178.732 176.600 0.000 0.000 1.049 5 K CA 1.194 57.480 56.287 -0.001 0.000 0.933 5 K CB -0.796 31.703 32.500 -0.001 0.000 0.717 5 K HN 0.707 nan 8.250 nan 0.000 0.442 6 A N 0.605 123.426 122.820 0.001 0.000 1.841 6 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 6 A C 2.206 179.791 177.584 0.003 0.000 1.195 6 A CA 2.181 54.219 52.037 0.002 0.000 0.611 6 A CB -1.207 17.795 19.000 0.003 0.000 0.835 6 A HN 0.390 nan 8.150 nan 0.000 0.443 7 T N -0.235 114.320 114.554 0.002 0.000 2.653 7 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 7 T C 1.990 176.690 174.700 0.001 0.000 1.035 7 T CA 2.089 64.190 62.100 0.002 0.000 1.154 7 T CB -0.271 68.598 68.868 0.001 0.000 0.862 7 T HN 0.611 nan 8.240 nan 0.000 0.441 8 K N 0.808 121.207 120.400 -0.001 0.000 2.063 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 8 K C 2.245 178.845 176.600 0.000 0.000 1.048 8 K CA 1.377 57.663 56.287 -0.002 0.000 0.928 8 K CB -0.027 32.470 32.500 -0.004 0.000 0.713 8 K HN 0.245 nan 8.250 nan 0.000 0.442 9 K N 0.000 120.401 120.400 0.002 0.000 2.057 9 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 9 K C 2.284 178.887 176.600 0.006 0.000 1.049 9 K CA 1.429 57.718 56.287 0.004 0.000 0.931 9 K CB -0.055 32.447 32.500 0.004 0.000 0.714 9 K HN 0.137 nan 8.250 nan 0.000 0.440 10 R N 0.707 121.211 120.500 0.006 0.000 2.075 10 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 10 R C 2.354 178.660 176.300 0.009 0.000 1.126 10 R CA 1.002 57.107 56.100 0.008 0.000 0.963 10 R CB -0.306 30.000 30.300 0.008 0.000 0.858 10 R HN 0.149 nan 8.270 nan 0.000 0.435 11 L N 0.122 121.349 121.223 0.007 0.000 2.046 11 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 11 L C 2.678 179.553 176.870 0.007 0.000 1.077 11 L CA 1.266 56.110 54.840 0.007 0.000 0.747 11 L CB -0.654 41.406 42.059 0.001 0.000 0.896 11 L HN 0.268 nan 8.230 nan 0.000 0.432 12 A N 0.176 122.999 122.820 0.005 0.000 1.908 12 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 12 A C 2.405 179.995 177.584 0.011 0.000 1.181 12 A CA 2.130 54.170 52.037 0.006 0.000 0.627 12 A CB -0.483 18.520 19.000 0.004 0.000 0.818 12 A HN 0.345 nan 8.150 nan 0.000 0.445 13 K N -0.380 120.027 120.400 0.012 0.000 2.026 13 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 13 K C 1.898 178.509 176.600 0.018 0.000 1.048 13 K CA 1.426 57.722 56.287 0.015 0.000 0.929 13 K CB -0.326 32.182 32.500 0.014 0.000 0.713 13 K HN 0.468 nan 8.250 nan 0.000 0.439 14 L N 0.807 122.041 121.223 0.019 0.000 2.079 14 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 14 L C 2.208 179.094 176.870 0.027 0.000 1.081 14 L CA 1.627 56.481 54.840 0.024 0.000 0.752 14 L CB -0.436 41.637 42.059 0.025 0.000 0.896 14 L HN 0.354 nan 8.230 nan 0.000 0.433 15 D N -0.303 120.111 120.400 0.023 0.000 2.183 15 D HA -0.214 4.426 4.640 -0.000 0.000 0.203 15 D C 1.934 178.250 176.300 0.026 0.000 0.969 15 D CA 1.172 55.187 54.000 0.026 0.000 0.842 15 D CB 0.000 40.810 40.800 0.016 0.000 0.957 15 D HN 0.239 nan 8.370 nan 0.000 0.484 16 N N -0.642 118.072 118.700 0.023 0.000 2.216 16 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 16 N C 1.595 177.119 175.510 0.024 0.000 1.017 16 N CA 0.441 53.505 53.050 0.023 0.000 0.861 16 N CB 0.048 38.548 38.487 0.022 0.000 0.986 16 N HN 0.255 nan 8.380 nan 0.000 0.428 17 Q N 0.135 119.949 119.800 0.024 0.000 2.439 17 Q HA -0.049 4.291 4.340 -0.000 0.000 0.211 17 Q C 0.757 176.770 176.000 0.022 0.000 0.978 17 Q CA 0.602 56.418 55.803 0.022 0.000 0.897 17 Q CB -0.229 28.523 28.738 0.023 0.000 0.956 17 Q HN 0.438 nan 8.270 nan 0.000 0.483 18 N N 0.996 119.713 118.700 0.029 0.000 2.421 18 N HA -0.019 4.721 4.740 -0.000 0.000 0.201 18 N C -0.206 175.322 175.510 0.031 0.000 1.198 18 N CA -0.350 52.721 53.050 0.035 0.000 0.838 18 N CB 0.434 38.952 38.487 0.051 0.000 1.011 18 N HN 0.129 nan 8.380 nan 0.000 0.463 19 S N -0.433 115.280 115.700 0.021 0.000 2.707 19 S HA 0.325 4.795 4.470 -0.000 0.000 0.276 19 S C 0.077 174.675 174.600 -0.002 0.000 1.179 19 S CA -0.836 57.374 58.200 0.017 0.000 0.992 19 S CB 2.192 65.405 63.200 0.021 0.000 1.030 19 S HN 0.216 nan 8.310 nan 0.000 0.554 20 R N 0.048 120.542 120.500 -0.009 0.000 2.532 20 R HA 0.528 4.868 4.340 -0.000 0.000 0.272 20 R C -1.001 175.266 176.300 -0.055 0.000 1.032 20 R CA -0.772 55.308 56.100 -0.034 0.000 1.089 20 R CB 0.800 31.082 30.300 -0.030 0.000 1.098 20 R HN 0.613 nan 8.270 nan 0.000 0.526 21 V N 5.686 125.546 119.914 -0.091 0.000 2.493 21 V HA 0.071 4.191 4.120 -0.000 0.000 0.292 21 V C -1.656 174.345 176.094 -0.156 0.000 1.016 21 V CA -0.883 61.334 62.300 -0.139 0.000 1.097 21 V CB 0.209 31.936 31.823 -0.160 0.000 0.947 21 V HN 0.826 nan 8.190 nan 0.000 0.479 22 P HA 0.033 nan 4.420 nan 0.000 0.265 22 P C 0.735 177.892 177.300 -0.238 0.000 1.187 22 P CA 0.245 63.243 63.100 -0.170 0.000 0.766 22 P CB 0.908 32.525 31.700 -0.138 0.000 0.820 23 A N 5.445 128.235 122.820 -0.050 0.000 1.903 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 23 A C 2.046 179.626 177.584 -0.006 0.000 1.191 23 A CA 1.965 53.993 52.037 -0.015 0.000 0.638 23 A CB -1.832 17.202 19.000 0.058 0.000 0.823 23 A HN 0.859 nan 8.150 nan 0.000 0.451 24 W N 0.126 121.426 121.300 -0.001 0.000 2.350 24 W HA -0.119 4.541 4.660 -0.000 0.000 0.289 24 W C 1.256 177.776 176.519 0.001 0.000 1.215 24 W CA 1.468 58.813 57.345 0.000 0.000 1.236 24 W CB -1.282 28.178 29.460 0.001 0.000 1.130 24 W HN 0.141 nan 8.180 nan 0.000 0.541 25 V N 2.167 121.586 119.914 -0.826 0.000 2.759 25 V HA -0.305 3.815 4.120 -0.000 0.000 0.256 25 V C 2.709 178.628 176.094 -0.292 0.000 1.080 25 V CA 1.784 63.628 62.300 -0.761 0.000 1.101 25 V CB -0.686 30.603 31.823 -0.891 0.000 0.698 25 V HN 0.082 nan 8.190 nan 0.000 0.477 26 M N -0.631 118.851 119.600 -0.197 0.000 2.156 26 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 26 M C 2.170 178.446 176.300 -0.040 0.000 1.067 26 M CA 1.778 57.018 55.300 -0.100 0.000 1.131 26 M CB -0.985 31.573 32.600 -0.071 0.000 1.368 26 M HN 0.290 nan 8.290 nan 0.000 0.416 27 L N -0.301 120.923 121.223 0.002 0.000 2.072 27 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 27 L C 2.543 179.444 176.870 0.051 0.000 1.079 27 L CA 1.080 55.944 54.840 0.041 0.000 0.752 27 L CB -0.689 41.418 42.059 0.080 0.000 0.906 27 L HN 0.299 nan 8.230 nan 0.000 0.436 28 K N 0.134 120.578 120.400 0.075 0.000 2.283 28 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 28 K C 1.639 178.259 176.600 0.034 0.000 1.048 28 K CA 1.631 57.973 56.287 0.092 0.000 0.948 28 K CB 0.098 32.707 32.500 0.182 0.000 0.742 28 K HN 0.400 nan 8.250 nan 0.000 0.458 29 T N -2.592 111.957 114.554 -0.009 0.000 3.054 29 T HA 0.092 4.442 4.350 -0.000 0.000 0.255 29 T C -0.080 174.614 174.700 -0.010 0.000 1.035 29 T CA -0.126 61.964 62.100 -0.018 0.000 0.941 29 T CB 0.124 68.962 68.868 -0.049 0.000 1.026 29 T HN 0.147 nan 8.240 nan 0.000 0.533 30 D N 2.034 122.432 120.400 -0.003 0.000 2.811 30 D HA -0.158 4.482 4.640 -0.000 0.000 0.231 30 D C 0.205 176.500 176.300 -0.008 0.000 1.157 30 D CA 1.668 55.668 54.000 -0.000 0.000 0.716 30 D CB -1.305 39.498 40.800 0.005 0.000 1.077 30 D HN 0.854 nan 8.370 nan 0.000 0.428 36 N N 2.369 120.848 118.700 -0.367 0.000 2.546 36 N HA 0.137 4.877 4.740 -0.000 0.000 0.238 36 N C -0.118 175.221 175.510 -0.285 0.000 0.984 36 N CA -0.159 52.725 53.050 -0.276 0.000 0.935 36 N CB 0.672 39.081 38.487 -0.129 0.000 1.122 36 N HN 0.609 nan 8.380 nan 0.000 0.510 37 H N 1.564 120.625 119.070 -0.014 0.000 2.556 37 H HA 0.130 4.686 4.556 0.000 0.000 0.268 37 H C 0.383 175.709 175.328 -0.004 0.000 0.996 37 H CA 0.760 56.802 56.048 -0.010 0.000 1.157 37 H CB 0.595 30.350 29.762 -0.012 0.000 1.355 37 H HN 0.388 nan 8.280 nan 0.000 0.597 38 K N 1.029 121.468 120.400 0.064 0.000 2.498 38 K HA 0.168 4.488 4.320 -0.000 0.000 0.207 38 K C -0.133 176.486 176.600 0.031 0.000 1.033 38 K CA -0.226 56.091 56.287 0.049 0.000 1.138 38 K CB 0.690 33.216 32.500 0.043 0.000 0.860 38 K HN 0.186 nan 8.250 nan 0.000 0.490 39 R N 1.856 122.368 120.500 0.020 0.000 2.449 39 R HA 0.108 4.448 4.340 -0.000 0.000 0.296 39 R C 0.107 176.432 176.300 0.042 0.000 1.047 39 R CA 0.296 56.410 56.100 0.023 0.000 1.018 39 R CB 0.469 30.771 30.300 0.004 0.000 0.962 39 R HN 0.057 nan 8.270 nan 0.000 0.428 40 R N 2.478 123.015 120.500 0.062 0.000 2.451 40 R HA 0.137 4.476 4.340 -0.000 0.000 0.307 40 R C -1.292 175.081 176.300 0.121 0.000 0.965 40 R CA -0.792 55.353 56.100 0.075 0.000 0.865 40 R CB 0.845 31.180 30.300 0.059 0.000 1.174 40 R HN 0.599 nan 8.270 nan 0.000 0.455 41 H N 4.631 123.694 119.070 -0.013 0.000 2.525 41 H HA 0.081 4.637 4.556 -0.000 0.000 0.339 41 H C 0.976 176.283 175.328 -0.035 0.000 1.109 41 H CA -0.303 55.715 56.048 -0.050 0.000 1.352 41 H CB 0.656 30.309 29.762 -0.182 0.000 1.461 41 H HN 0.733 nan 8.280 nan 0.000 0.533 42 W N 4.534 125.532 121.300 -0.502 0.000 2.350 42 W HA -0.139 4.521 4.660 -0.000 0.000 0.289 42 W C 1.173 177.537 176.519 -0.257 0.000 1.215 42 W CA 0.882 58.026 57.345 -0.334 0.000 1.236 42 W CB -0.347 28.920 29.460 -0.323 0.000 1.130 42 W HN 0.562 nan 8.180 nan 0.000 0.541 43 R N 0.232 120.044 120.500 -1.146 0.000 2.075 43 R HA 0.023 4.363 4.340 -0.000 0.000 0.220 43 R C 2.662 178.798 176.300 -0.273 0.000 1.118 43 R CA 0.482 56.102 56.100 -0.801 0.000 0.986 43 R CB -0.171 29.316 30.300 -1.356 0.000 0.884 43 R HN -0.210 nan 8.270 nan 0.000 0.439 44 R N 0.593 121.029 120.500 -0.107 0.000 2.148 44 R HA 0.101 4.441 4.340 -0.000 0.000 0.223 44 R C 0.164 176.447 176.300 -0.028 0.000 1.088 44 R CA 0.597 56.669 56.100 -0.047 0.000 0.985 44 R CB -0.351 29.932 30.300 -0.029 0.000 0.880 44 R HN 0.274 nan 8.270 nan 0.000 0.451 45 N N 0.479 119.169 118.700 -0.018 0.000 2.518 45 N HA 0.113 4.853 4.740 -0.000 0.000 0.284 45 N C -1.060 174.456 175.510 0.010 0.000 1.230 45 N CA -0.364 52.688 53.050 0.004 0.000 0.941 45 N CB 1.566 40.069 38.487 0.026 0.000 1.219 45 N HN -0.048 nan 8.380 nan 0.000 0.560 46 D N 0.212 120.623 120.400 0.018 0.000 2.863 46 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 46 D C -0.417 175.899 176.300 0.026 0.000 1.211 46 D CA -0.248 53.766 54.000 0.024 0.000 0.888 46 D CB 1.853 42.664 40.800 0.018 0.000 1.483 46 D HN 0.535 nan 8.370 nan 0.000 0.533 47 T N 1.115 115.687 114.554 0.031 0.000 2.771 47 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 47 T C 0.378 175.090 174.700 0.021 0.000 1.005 47 T CA -0.429 61.687 62.100 0.027 0.000 0.944 47 T CB 1.274 70.160 68.868 0.030 0.000 1.147 47 T HN 0.196 nan 8.240 nan 0.000 0.534 48 D N -0.075 120.335 120.400 0.018 0.000 2.511 48 D HA 0.542 5.182 4.640 -0.000 0.000 0.276 48 D C 0.194 176.502 176.300 0.013 0.000 1.220 48 D CA -0.076 53.932 54.000 0.015 0.000 1.077 48 D CB 0.237 41.045 40.800 0.013 0.000 1.126 48 D HN 0.884 nan 8.370 nan 0.000 0.583 49 E N 0.000 120.207 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440