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 1m1k_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 1.509 121.906 120.400 -0.004 0.000 2.464 2 K HA 0.264 4.584 4.320 -0.000 0.000 0.252 2 K C 0.273 176.871 176.600 -0.004 0.000 1.000 2 K CA -0.630 55.654 56.287 -0.005 0.000 0.951 2 K CB 1.806 34.303 32.500 -0.004 0.000 1.183 2 K HN 0.809 nan 8.250 nan 0.000 0.445 3 K N 0.294 120.691 120.400 -0.005 0.000 2.138 3 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 3 K C 0.217 176.815 176.600 -0.003 0.000 1.015 3 K CA -0.400 55.885 56.287 -0.004 0.000 0.917 3 K CB 0.757 33.253 32.500 -0.005 0.000 1.021 3 K HN 0.434 nan 8.250 nan 0.000 0.485 4 S N 0.100 115.798 115.700 -0.002 0.000 2.758 4 S HA 0.170 4.640 4.470 -0.000 0.000 0.292 4 S C 0.951 175.550 174.600 -0.001 0.000 1.131 4 S CA -0.839 57.361 58.200 -0.001 0.000 0.997 4 S CB 1.599 64.799 63.200 -0.000 0.000 1.111 4 S HN 0.811 nan 8.310 nan 0.000 0.552 5 K N 0.168 120.568 120.400 -0.001 0.000 2.026 5 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 5 K C 2.242 178.842 176.600 0.000 0.000 1.048 5 K CA 1.330 57.617 56.287 -0.001 0.000 0.929 5 K CB -0.902 31.597 32.500 -0.000 0.000 0.713 5 K HN 0.719 nan 8.250 nan 0.000 0.439 6 A N 0.560 123.381 122.820 0.001 0.000 1.865 6 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 6 A C 2.231 179.816 177.584 0.003 0.000 1.191 6 A CA 2.342 54.380 52.037 0.002 0.000 0.623 6 A CB -1.195 17.806 19.000 0.003 0.000 0.826 6 A HN 0.429 nan 8.150 nan 0.000 0.444 7 T N -0.479 114.076 114.554 0.002 0.000 2.684 7 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 7 T C 1.991 176.692 174.700 0.002 0.000 1.036 7 T CA 1.865 63.967 62.100 0.002 0.000 1.148 7 T CB -0.222 68.647 68.868 0.002 0.000 0.863 7 T HN 0.616 nan 8.240 nan 0.000 0.436 8 K N 0.991 121.391 120.400 -0.000 0.000 2.032 8 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 8 K C 2.250 178.850 176.600 0.000 0.000 1.048 8 K CA 1.441 57.727 56.287 -0.002 0.000 0.927 8 K CB -0.046 32.452 32.500 -0.004 0.000 0.712 8 K HN 0.230 nan 8.250 nan 0.000 0.441 9 K N 0.123 120.524 120.400 0.002 0.000 2.020 9 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 9 K C 2.349 178.953 176.600 0.006 0.000 1.050 9 K CA 1.871 58.160 56.287 0.004 0.000 0.929 9 K CB -0.171 32.332 32.500 0.004 0.000 0.714 9 K HN 0.151 nan 8.250 nan 0.000 0.443 10 R N 0.795 121.299 120.500 0.006 0.000 2.080 10 R HA -0.094 4.246 4.340 -0.000 0.000 0.236 10 R C 2.449 178.755 176.300 0.009 0.000 1.137 10 R CA 1.358 57.463 56.100 0.008 0.000 0.943 10 R CB -0.480 29.825 30.300 0.008 0.000 0.846 10 R HN 0.164 nan 8.270 nan 0.000 0.431 11 L N 0.146 121.373 121.223 0.007 0.000 2.013 11 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 11 L C 2.706 179.581 176.870 0.008 0.000 1.073 11 L CA 1.473 56.318 54.840 0.007 0.000 0.753 11 L CB -0.759 41.301 42.059 0.002 0.000 0.890 11 L HN 0.319 nan 8.230 nan 0.000 0.432 12 A N 0.098 122.922 122.820 0.005 0.000 1.892 12 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 12 A C 2.416 180.006 177.584 0.011 0.000 1.188 12 A CA 2.279 54.320 52.037 0.006 0.000 0.631 12 A CB -0.543 18.460 19.000 0.004 0.000 0.822 12 A HN 0.374 nan 8.150 nan 0.000 0.447 13 K N -0.439 119.968 120.400 0.012 0.000 2.057 13 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 13 K C 1.905 178.516 176.600 0.018 0.000 1.049 13 K CA 1.402 57.698 56.287 0.015 0.000 0.931 13 K CB -0.316 32.192 32.500 0.014 0.000 0.714 13 K HN 0.477 nan 8.250 nan 0.000 0.440 14 L N 0.837 122.071 121.223 0.018 0.000 2.131 14 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 14 L C 2.138 179.024 176.870 0.027 0.000 1.092 14 L CA 1.463 56.317 54.840 0.023 0.000 0.759 14 L CB -0.387 41.687 42.059 0.024 0.000 0.903 14 L HN 0.348 nan 8.230 nan 0.000 0.435 15 D N -0.332 120.082 120.400 0.023 0.000 2.194 15 D HA -0.197 4.443 4.640 -0.000 0.000 0.204 15 D C 1.911 178.227 176.300 0.026 0.000 0.964 15 D CA 1.067 55.082 54.000 0.025 0.000 0.846 15 D CB 0.021 40.831 40.800 0.016 0.000 0.962 15 D HN 0.221 nan 8.370 nan 0.000 0.490 16 N N -0.549 118.165 118.700 0.023 0.000 2.171 16 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 16 N C 1.549 177.073 175.510 0.025 0.000 1.021 16 N CA 0.495 53.559 53.050 0.023 0.000 0.854 16 N CB 0.042 38.542 38.487 0.022 0.000 0.994 16 N HN 0.242 nan 8.380 nan 0.000 0.426 17 Q N 0.097 119.912 119.800 0.024 0.000 2.500 17 Q HA -0.039 4.301 4.340 -0.000 0.000 0.213 17 Q C 0.682 176.695 176.000 0.022 0.000 0.974 17 Q CA 0.541 56.358 55.803 0.022 0.000 0.918 17 Q CB -0.225 28.526 28.738 0.023 0.000 0.980 17 Q HN 0.438 nan 8.270 nan 0.000 0.505 18 N N 0.881 119.598 118.700 0.028 0.000 2.362 18 N HA -0.012 4.728 4.740 -0.000 0.000 0.204 18 N C -0.174 175.354 175.510 0.030 0.000 1.166 18 N CA -0.350 52.720 53.050 0.034 0.000 0.831 18 N CB 0.476 38.992 38.487 0.049 0.000 1.008 18 N HN 0.114 nan 8.380 nan 0.000 0.472 19 S N -0.448 115.265 115.700 0.021 0.000 2.707 19 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 19 S C 0.105 174.705 174.600 -0.001 0.000 1.179 19 S CA -0.816 57.394 58.200 0.017 0.000 0.992 19 S CB 2.162 65.375 63.200 0.022 0.000 1.030 19 S HN 0.229 nan 8.310 nan 0.000 0.554 20 R N -0.091 120.404 120.500 -0.007 0.000 2.549 20 R HA 0.548 4.888 4.340 -0.000 0.000 0.267 20 R C -1.038 175.230 176.300 -0.053 0.000 1.045 20 R CA -0.776 55.304 56.100 -0.033 0.000 1.115 20 R CB 0.771 31.053 30.300 -0.028 0.000 1.121 20 R HN 0.601 nan 8.270 nan 0.000 0.543 21 V N 5.269 125.129 119.914 -0.090 0.000 2.450 21 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 21 V C -1.699 174.301 176.094 -0.156 0.000 1.019 21 V CA -1.026 61.191 62.300 -0.139 0.000 1.062 21 V CB 0.370 32.095 31.823 -0.163 0.000 0.979 21 V HN 0.825 nan 8.190 nan 0.000 0.477 22 P HA 0.003 nan 4.420 nan 0.000 0.265 22 P C 0.752 177.909 177.300 -0.239 0.000 1.187 22 P CA 0.278 63.282 63.100 -0.160 0.000 0.766 22 P CB 0.835 32.477 31.700 -0.097 0.000 0.820 23 A N 5.433 128.224 122.820 -0.048 0.000 1.892 23 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 23 A C 2.064 179.640 177.584 -0.014 0.000 1.188 23 A CA 1.999 54.026 52.037 -0.017 0.000 0.631 23 A CB -1.837 17.199 19.000 0.059 0.000 0.822 23 A HN 0.857 nan 8.150 nan 0.000 0.447 24 W N 0.202 121.502 121.300 -0.001 0.000 2.331 24 W HA -0.135 4.525 4.660 -0.000 0.000 0.291 24 W C 1.295 177.814 176.519 0.001 0.000 1.214 24 W CA 1.506 58.851 57.345 0.000 0.000 1.228 24 W CB -1.352 28.108 29.460 0.001 0.000 1.135 24 W HN 0.144 nan 8.180 nan 0.000 0.537 25 V N 2.137 121.520 119.914 -0.884 0.000 2.626 25 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 25 V C 2.733 178.637 176.094 -0.318 0.000 1.067 25 V CA 1.874 63.678 62.300 -0.828 0.000 1.081 25 V CB -0.707 30.539 31.823 -0.962 0.000 0.686 25 V HN 0.081 nan 8.190 nan 0.000 0.468 26 M N -0.617 118.855 119.600 -0.213 0.000 2.099 26 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 26 M C 2.205 178.477 176.300 -0.046 0.000 1.067 26 M CA 1.806 57.041 55.300 -0.108 0.000 1.124 26 M CB -1.046 31.509 32.600 -0.075 0.000 1.353 26 M HN 0.281 nan 8.290 nan 0.000 0.410 27 L N -0.221 120.999 121.223 -0.004 0.000 2.056 27 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 27 L C 2.555 179.455 176.870 0.050 0.000 1.078 27 L CA 1.182 56.045 54.840 0.039 0.000 0.749 27 L CB -0.714 41.393 42.059 0.081 0.000 0.901 27 L HN 0.320 nan 8.230 nan 0.000 0.433 28 K N 0.077 120.520 120.400 0.072 0.000 2.283 28 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 28 K C 1.670 178.290 176.600 0.033 0.000 1.048 28 K CA 1.650 57.993 56.287 0.093 0.000 0.948 28 K CB 0.095 32.707 32.500 0.186 0.000 0.742 28 K HN 0.406 nan 8.250 nan 0.000 0.458 29 T N -2.642 111.905 114.554 -0.012 0.000 3.054 29 T HA 0.095 4.445 4.350 -0.000 0.000 0.255 29 T C -0.070 174.623 174.700 -0.012 0.000 1.035 29 T CA -0.090 61.998 62.100 -0.019 0.000 0.941 29 T CB 0.136 68.974 68.868 -0.050 0.000 1.026 29 T HN 0.165 nan 8.240 nan 0.000 0.533 30 D N 1.983 122.380 120.400 -0.005 0.000 2.811 30 D HA -0.152 4.488 4.640 -0.000 0.000 0.231 30 D C 0.146 176.440 176.300 -0.010 0.000 1.157 30 D CA 1.613 55.611 54.000 -0.002 0.000 0.716 30 D CB -1.328 39.475 40.800 0.004 0.000 1.077 30 D HN 0.847 nan 8.370 nan 0.000 0.428 36 N N 2.305 120.784 118.700 -0.369 0.000 2.501 36 N HA 0.141 4.881 4.740 -0.000 0.000 0.245 36 N C -0.078 175.260 175.510 -0.287 0.000 0.974 36 N CA -0.127 52.760 53.050 -0.272 0.000 0.941 36 N CB 0.689 39.100 38.487 -0.127 0.000 1.122 36 N HN 0.606 nan 8.380 nan 0.000 0.507 37 H N 1.601 120.662 119.070 -0.014 0.000 2.555 37 H HA 0.138 4.694 4.556 0.000 0.000 0.269 37 H C 0.430 175.755 175.328 -0.004 0.000 0.988 37 H CA 0.776 56.818 56.048 -0.010 0.000 1.178 37 H CB 0.647 30.402 29.762 -0.012 0.000 1.373 37 H HN 0.409 nan 8.280 nan 0.000 0.588 38 K N 1.036 121.475 120.400 0.064 0.000 2.498 38 K HA 0.156 4.476 4.320 -0.000 0.000 0.207 38 K C -0.080 176.538 176.600 0.030 0.000 1.033 38 K CA -0.217 56.099 56.287 0.048 0.000 1.138 38 K CB 0.654 33.180 32.500 0.043 0.000 0.860 38 K HN 0.182 nan 8.250 nan 0.000 0.490 39 R N 1.900 122.411 120.500 0.018 0.000 2.522 39 R HA 0.084 4.424 4.340 -0.000 0.000 0.284 39 R C 0.147 176.470 176.300 0.040 0.000 1.032 39 R CA 0.420 56.533 56.100 0.022 0.000 1.049 39 R CB 0.409 30.712 30.300 0.005 0.000 0.956 39 R HN 0.069 nan 8.270 nan 0.000 0.422 40 R N 2.379 122.913 120.500 0.057 0.000 2.514 40 R HA 0.141 4.481 4.340 -0.000 0.000 0.296 40 R C -1.353 175.010 176.300 0.104 0.000 1.012 40 R CA -0.788 55.352 56.100 0.067 0.000 0.897 40 R CB 0.959 31.290 30.300 0.052 0.000 1.184 40 R HN 0.631 nan 8.270 nan 0.000 0.440 41 H N 4.176 123.233 119.070 -0.021 0.000 2.511 41 H HA 0.123 4.679 4.556 -0.000 0.000 0.346 41 H C 0.932 176.231 175.328 -0.049 0.000 1.128 41 H CA -0.238 55.771 56.048 -0.065 0.000 1.342 41 H CB 0.659 30.305 29.762 -0.193 0.000 1.470 41 H HN 0.724 nan 8.280 nan 0.000 0.546 42 W N 4.165 125.115 121.300 -0.584 0.000 2.388 42 W HA -0.055 4.605 4.660 -0.000 0.000 0.294 42 W C 1.303 177.674 176.519 -0.245 0.000 1.212 42 W CA 0.631 57.768 57.345 -0.346 0.000 1.271 42 W CB -0.370 28.897 29.460 -0.322 0.000 1.126 42 W HN 0.555 nan 8.180 nan 0.000 0.535 43 R N 0.329 120.130 120.500 -1.164 0.000 2.064 43 R HA 0.011 4.351 4.340 -0.000 0.000 0.221 43 R C 2.661 178.811 176.300 -0.251 0.000 1.136 43 R CA 0.611 56.257 56.100 -0.757 0.000 0.980 43 R CB -0.182 29.362 30.300 -1.261 0.000 0.876 43 R HN -0.214 nan 8.270 nan 0.000 0.437 44 R N 0.646 121.093 120.500 -0.089 0.000 2.148 44 R HA 0.078 4.418 4.340 -0.000 0.000 0.223 44 R C 0.214 176.496 176.300 -0.030 0.000 1.088 44 R CA 0.669 56.741 56.100 -0.047 0.000 0.985 44 R CB -0.402 29.875 30.300 -0.038 0.000 0.880 44 R HN 0.297 nan 8.270 nan 0.000 0.451 45 N N 0.439 119.126 118.700 -0.022 0.000 2.518 45 N HA 0.116 4.856 4.740 -0.000 0.000 0.284 45 N C -1.021 174.492 175.510 0.005 0.000 1.230 45 N CA -0.388 52.661 53.050 -0.001 0.000 0.941 45 N CB 1.560 40.058 38.487 0.019 0.000 1.219 45 N HN -0.044 nan 8.380 nan 0.000 0.560 46 D N 0.108 120.517 120.400 0.015 0.000 2.780 46 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 46 D C -0.587 175.728 176.300 0.025 0.000 1.135 46 D CA -0.242 53.771 54.000 0.022 0.000 0.859 46 D CB 2.035 42.846 40.800 0.017 0.000 1.530 46 D HN 0.530 nan 8.370 nan 0.000 0.493 47 T N 0.800 115.372 114.554 0.029 0.000 2.849 47 T HA 0.389 4.739 4.350 -0.000 0.000 0.276 47 T C 0.312 175.024 174.700 0.021 0.000 0.971 47 T CA -0.574 61.542 62.100 0.026 0.000 0.949 47 T CB 1.468 70.353 68.868 0.029 0.000 1.093 47 T HN 0.177 nan 8.240 nan 0.000 0.545 48 D N 0.105 120.516 120.400 0.018 0.000 2.478 48 D HA 0.526 5.166 4.640 -0.000 0.000 0.269 48 D C 0.272 176.580 176.300 0.013 0.000 1.232 48 D CA 0.053 54.062 54.000 0.014 0.000 1.059 48 D CB 0.208 41.016 40.800 0.012 0.000 1.104 48 D HN 0.879 nan 8.370 nan 0.000 0.566 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