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 3cc2_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR 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 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 1.369 121.765 120.400 -0.005 0.000 2.389 2 K HA 0.275 4.595 4.320 -0.000 0.000 0.261 2 K C 0.096 176.693 176.600 -0.005 0.000 1.014 2 K CA -0.620 55.663 56.287 -0.006 0.000 0.920 2 K CB 1.819 34.316 32.500 -0.004 0.000 1.149 2 K HN 0.796 nan 8.250 nan 0.000 0.444 3 K N 0.325 120.721 120.400 -0.006 0.000 2.174 3 K HA 0.295 4.615 4.320 -0.000 0.000 0.275 3 K C 0.268 176.866 176.600 -0.004 0.000 1.015 3 K CA -0.468 55.816 56.287 -0.005 0.000 0.933 3 K CB 0.937 33.433 32.500 -0.007 0.000 1.025 3 K HN 0.437 nan 8.250 nan 0.000 0.463 4 S N 1.368 117.066 115.700 -0.002 0.000 2.681 4 S HA 0.106 4.576 4.470 -0.000 0.000 0.270 4 S C 0.989 175.588 174.600 -0.002 0.000 1.209 4 S CA -0.703 57.496 58.200 -0.002 0.000 0.988 4 S CB 1.517 64.717 63.200 -0.001 0.000 1.006 4 S HN 0.870 nan 8.310 nan 0.000 0.558 5 K N 0.233 120.633 120.400 -0.001 0.000 2.097 5 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 5 K C 2.143 178.743 176.600 -0.000 0.000 1.049 5 K CA 1.321 57.607 56.287 -0.001 0.000 0.933 5 K CB -0.831 31.668 32.500 -0.001 0.000 0.717 5 K HN 0.739 nan 8.250 nan 0.000 0.442 6 A N 0.292 123.113 122.820 0.001 0.000 1.898 6 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 6 A C 2.178 179.763 177.584 0.002 0.000 1.181 6 A CA 1.966 54.004 52.037 0.002 0.000 0.620 6 A CB -0.923 18.079 19.000 0.002 0.000 0.819 6 A HN 0.386 nan 8.150 nan 0.000 0.442 7 T N -0.409 114.146 114.554 0.001 0.000 2.746 7 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 7 T C 1.987 176.688 174.700 0.001 0.000 1.039 7 T CA 1.782 63.883 62.100 0.002 0.000 1.142 7 T CB -0.172 68.696 68.868 0.001 0.000 0.866 7 T HN 0.587 nan 8.240 nan 0.000 0.444 8 K N 0.868 121.268 120.400 -0.001 0.000 2.057 8 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 8 K C 2.222 178.822 176.600 -0.000 0.000 1.049 8 K CA 1.298 57.584 56.287 -0.002 0.000 0.931 8 K CB 0.002 32.500 32.500 -0.004 0.000 0.714 8 K HN 0.226 nan 8.250 nan 0.000 0.440 9 K N 0.067 120.468 120.400 0.001 0.000 2.057 9 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 9 K C 2.259 178.862 176.600 0.005 0.000 1.049 9 K CA 1.486 57.775 56.287 0.003 0.000 0.931 9 K CB -0.075 32.427 32.500 0.003 0.000 0.714 9 K HN 0.126 nan 8.250 nan 0.000 0.440 10 R N 0.722 121.225 120.500 0.005 0.000 2.081 10 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 10 R C 2.359 178.663 176.300 0.008 0.000 1.131 10 R CA 1.101 57.205 56.100 0.007 0.000 0.960 10 R CB -0.362 29.942 30.300 0.007 0.000 0.856 10 R HN 0.157 nan 8.270 nan 0.000 0.436 11 L N 0.098 121.325 121.223 0.006 0.000 2.083 11 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 11 L C 2.685 179.559 176.870 0.006 0.000 1.083 11 L CA 1.167 56.011 54.840 0.006 0.000 0.752 11 L CB -0.608 41.451 42.059 0.001 0.000 0.899 11 L HN 0.258 nan 8.230 nan 0.000 0.433 12 A N 0.189 123.012 122.820 0.004 0.000 1.877 12 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 12 A C 2.406 179.996 177.584 0.008 0.000 1.186 12 A CA 2.067 54.107 52.037 0.004 0.000 0.620 12 A CB -0.466 18.535 19.000 0.003 0.000 0.822 12 A HN 0.331 nan 8.150 nan 0.000 0.443 13 K N -0.331 120.075 120.400 0.009 0.000 2.026 13 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 13 K C 1.903 178.511 176.600 0.014 0.000 1.048 13 K CA 1.432 57.726 56.287 0.012 0.000 0.929 13 K CB -0.333 32.173 32.500 0.011 0.000 0.713 13 K HN 0.473 nan 8.250 nan 0.000 0.439 14 L N 0.791 122.023 121.223 0.015 0.000 2.079 14 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 14 L C 2.243 179.127 176.870 0.023 0.000 1.081 14 L CA 1.638 56.490 54.840 0.020 0.000 0.752 14 L CB -0.482 41.590 42.059 0.022 0.000 0.896 14 L HN 0.359 nan 8.230 nan 0.000 0.433 15 D N -0.114 120.298 120.400 0.020 0.000 2.117 15 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 15 D C 1.979 178.291 176.300 0.021 0.000 0.982 15 D CA 1.258 55.272 54.000 0.022 0.000 0.828 15 D CB -0.041 40.767 40.800 0.014 0.000 0.967 15 D HN 0.199 nan 8.370 nan 0.000 0.464 16 N N -0.508 118.202 118.700 0.017 0.000 2.188 16 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 16 N C 1.664 177.183 175.510 0.014 0.000 1.018 16 N CA 0.658 53.717 53.050 0.016 0.000 0.858 16 N CB 0.025 38.521 38.487 0.015 0.000 0.989 16 N HN 0.320 nan 8.380 nan 0.000 0.426 17 Q N 0.153 119.962 119.800 0.014 0.000 2.364 17 Q HA -0.037 4.303 4.340 -0.000 0.000 0.207 17 Q C 0.875 176.881 176.000 0.010 0.000 0.970 17 Q CA 0.632 56.442 55.803 0.011 0.000 0.888 17 Q CB -0.188 28.558 28.738 0.014 0.000 0.951 17 Q HN 0.426 nan 8.270 nan 0.000 0.469 18 N N 0.935 119.646 118.700 0.019 0.000 2.421 18 N HA -0.026 4.714 4.740 -0.000 0.000 0.201 18 N C -0.259 175.263 175.510 0.020 0.000 1.198 18 N CA -0.356 52.709 53.050 0.025 0.000 0.838 18 N CB 0.404 38.917 38.487 0.043 0.000 1.011 18 N HN 0.136 nan 8.380 nan 0.000 0.463 19 S N -0.604 115.100 115.700 0.007 0.000 2.707 19 S HA 0.311 4.781 4.470 -0.000 0.000 0.276 19 S C 0.140 174.728 174.600 -0.020 0.000 1.179 19 S CA -0.841 57.359 58.200 0.001 0.000 0.992 19 S CB 2.110 65.311 63.200 0.002 0.000 1.030 19 S HN 0.208 nan 8.310 nan 0.000 0.554 20 R N -0.387 120.096 120.500 -0.028 0.000 2.549 20 R HA 0.525 4.865 4.340 -0.000 0.000 0.267 20 R C -1.044 175.204 176.300 -0.086 0.000 1.045 20 R CA -0.769 55.299 56.100 -0.054 0.000 1.115 20 R CB 0.718 30.991 30.300 -0.045 0.000 1.121 20 R HN 0.595 nan 8.270 nan 0.000 0.543 21 V N 5.344 125.186 119.914 -0.120 0.000 2.450 21 V HA 0.110 4.230 4.120 -0.000 0.000 0.281 21 V C -1.672 174.301 176.094 -0.202 0.000 1.019 21 V CA -1.062 61.132 62.300 -0.177 0.000 1.062 21 V CB 0.389 32.100 31.823 -0.187 0.000 0.979 21 V HN 0.818 nan 8.190 nan 0.000 0.477 22 P HA 0.003 nan 4.420 nan 0.000 0.266 22 P C 0.775 177.890 177.300 -0.308 0.000 1.193 22 P CA 0.211 63.141 63.100 -0.283 0.000 0.770 22 P CB 0.820 32.271 31.700 -0.415 0.000 0.836 23 A N 4.213 126.968 122.820 -0.108 0.000 1.917 23 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 23 A C 2.025 179.614 177.584 0.009 0.000 1.182 23 A CA 1.799 53.821 52.037 -0.026 0.000 0.633 23 A CB -1.587 17.448 19.000 0.059 0.000 0.819 23 A HN 0.850 nan 8.150 nan 0.000 0.448 24 W N -0.300 120.999 121.300 -0.003 0.000 2.425 24 W HA -0.005 4.655 4.660 -0.000 0.000 0.277 24 W C 1.255 177.772 176.519 -0.002 0.000 1.231 24 W CA 1.156 58.500 57.345 -0.002 0.000 1.248 24 W CB -1.209 28.250 29.460 -0.001 0.000 1.117 24 W HN 0.115 nan 8.180 nan 0.000 0.568 25 V N 2.250 121.832 119.914 -0.554 0.000 2.515 25 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 25 V C 2.735 178.725 176.094 -0.175 0.000 1.058 25 V CA 1.844 63.857 62.300 -0.478 0.000 1.064 25 V CB -0.703 30.716 31.823 -0.674 0.000 0.675 25 V HN 0.051 nan 8.190 nan 0.000 0.461 26 M N -0.567 118.952 119.600 -0.135 0.000 2.099 26 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 26 M C 2.221 178.516 176.300 -0.008 0.000 1.067 26 M CA 1.875 57.137 55.300 -0.064 0.000 1.124 26 M CB -1.099 31.469 32.600 -0.053 0.000 1.353 26 M HN 0.284 nan 8.290 nan 0.000 0.410 27 L N -0.274 120.969 121.223 0.033 0.000 2.027 27 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 27 L C 2.630 179.541 176.870 0.069 0.000 1.074 27 L CA 1.234 56.110 54.840 0.060 0.000 0.745 27 L CB -0.764 41.351 42.059 0.093 0.000 0.898 27 L HN 0.325 nan 8.230 nan 0.000 0.433 28 K N 0.122 120.586 120.400 0.106 0.000 2.147 28 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 28 K C 1.834 178.472 176.600 0.062 0.000 1.049 28 K CA 1.847 58.203 56.287 0.114 0.000 0.936 28 K CB 0.008 32.633 32.500 0.208 0.000 0.722 28 K HN 0.424 nan 8.250 nan 0.000 0.446 29 T N -2.018 112.554 114.554 0.029 0.000 3.086 29 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 29 T C -0.097 174.609 174.700 0.010 0.000 1.074 29 T CA 0.086 62.193 62.100 0.012 0.000 0.988 29 T CB 0.018 68.878 68.868 -0.013 0.000 0.988 29 T HN 0.198 nan 8.240 nan 0.000 0.530 30 D N 2.181 122.590 120.400 0.015 0.000 2.708 30 D HA -0.166 4.474 4.640 -0.000 0.000 0.236 30 D C 0.224 176.526 176.300 0.004 0.000 1.146 30 D CA 1.055 55.063 54.000 0.012 0.000 0.662 30 D CB -1.033 39.775 40.800 0.014 0.000 1.059 30 D HN 0.730 nan 8.370 nan 0.000 0.428 36 N N 2.545 121.044 118.700 -0.334 0.000 2.558 36 N HA 0.096 4.836 4.740 -0.000 0.000 0.233 36 N C 0.046 175.417 175.510 -0.233 0.000 1.038 36 N CA -0.031 52.858 53.050 -0.269 0.000 0.934 36 N CB 0.538 38.946 38.487 -0.132 0.000 1.175 36 N HN 0.622 nan 8.380 nan 0.000 0.512 37 H N 1.596 120.655 119.070 -0.018 0.000 2.567 37 H HA 0.052 4.608 4.556 0.000 0.000 0.276 37 H C 0.349 175.671 175.328 -0.008 0.000 1.016 37 H CA 0.890 56.930 56.048 -0.014 0.000 1.186 37 H CB 0.568 30.321 29.762 -0.014 0.000 1.351 37 H HN 0.385 nan 8.280 nan 0.000 0.605 38 K N 0.834 121.269 120.400 0.057 0.000 2.618 38 K HA 0.175 4.495 4.320 -0.000 0.000 0.207 38 K C -0.242 176.374 176.600 0.025 0.000 1.058 38 K CA -0.255 56.058 56.287 0.043 0.000 1.086 38 K CB 0.848 33.370 32.500 0.036 0.000 0.827 38 K HN 0.151 nan 8.250 nan 0.000 0.481 39 R N 2.013 122.523 120.500 0.017 0.000 2.421 39 R HA 0.099 4.439 4.340 -0.000 0.000 0.305 39 R C 0.030 176.353 176.300 0.038 0.000 1.039 39 R CA 0.267 56.379 56.100 0.020 0.000 1.003 39 R CB 0.411 30.715 30.300 0.006 0.000 0.959 39 R HN 0.066 nan 8.270 nan 0.000 0.427 40 R N 2.517 123.049 120.500 0.053 0.000 2.439 40 R HA 0.148 4.488 4.340 -0.000 0.000 0.310 40 R C -1.173 175.189 176.300 0.103 0.000 0.955 40 R CA -0.808 55.330 56.100 0.064 0.000 0.853 40 R CB 0.933 31.262 30.300 0.049 0.000 1.171 40 R HN 0.560 nan 8.270 nan 0.000 0.449 41 H N 4.568 123.621 119.070 -0.029 0.000 2.487 41 H HA 0.098 4.654 4.556 -0.000 0.000 0.333 41 H C 0.940 176.223 175.328 -0.074 0.000 1.114 41 H CA -0.419 55.579 56.048 -0.083 0.000 1.310 41 H CB 0.671 30.307 29.762 -0.210 0.000 1.462 41 H HN 0.730 nan 8.280 nan 0.000 0.516 42 W N 4.495 125.477 121.300 -0.530 0.000 2.342 42 W HA -0.134 4.526 4.660 0.000 0.000 0.297 42 W C 1.212 177.584 176.519 -0.245 0.000 1.213 42 W CA 0.878 58.023 57.345 -0.334 0.000 1.251 42 W CB -0.372 28.898 29.460 -0.317 0.000 1.136 42 W HN 0.558 nan 8.180 nan 0.000 0.526 43 R N 0.297 120.103 120.500 -1.156 0.000 2.064 43 R HA 0.007 4.347 4.340 -0.000 0.000 0.221 43 R C 2.680 178.823 176.300 -0.262 0.000 1.136 43 R CA 0.550 56.191 56.100 -0.764 0.000 0.980 43 R CB -0.198 29.324 30.300 -1.297 0.000 0.876 43 R HN -0.197 nan 8.270 nan 0.000 0.437 44 R N 0.655 121.088 120.500 -0.112 0.000 2.148 44 R HA 0.074 4.414 4.340 -0.000 0.000 0.227 44 R C 0.241 176.521 176.300 -0.033 0.000 1.103 44 R CA 0.673 56.742 56.100 -0.052 0.000 0.983 44 R CB -0.391 29.885 30.300 -0.040 0.000 0.874 44 R HN 0.305 nan 8.270 nan 0.000 0.451 45 N N 0.409 119.095 118.700 -0.024 0.000 2.525 45 N HA 0.132 4.872 4.740 -0.000 0.000 0.288 45 N C -1.181 174.332 175.510 0.004 0.000 1.242 45 N CA -0.458 52.590 53.050 -0.002 0.000 0.905 45 N CB 1.476 39.973 38.487 0.017 0.000 1.258 45 N HN -0.114 nan 8.380 nan 0.000 0.551 46 D N -0.531 119.878 120.400 0.014 0.000 2.757 46 D HA 0.259 4.899 4.640 -0.000 0.000 0.249 46 D C -0.472 175.842 176.300 0.023 0.000 1.168 46 D CA -0.486 53.527 54.000 0.021 0.000 0.870 46 D CB 1.286 42.095 40.800 0.016 0.000 1.411 46 D HN 0.466 nan 8.370 nan 0.000 0.525 47 T N 0.866 115.437 114.554 0.028 0.000 2.824 47 T HA 0.422 4.772 4.350 -0.000 0.000 0.277 47 T C 0.310 175.022 174.700 0.020 0.000 0.975 47 T CA -0.696 61.419 62.100 0.025 0.000 0.966 47 T CB 1.004 69.889 68.868 0.028 0.000 1.054 47 T HN 0.177 nan 8.240 nan 0.000 0.533 48 D N 0.347 120.757 120.400 0.016 0.000 2.433 48 D HA 0.481 5.121 4.640 -0.000 0.000 0.255 48 D C 0.376 176.684 176.300 0.013 0.000 1.226 48 D CA 0.129 54.137 54.000 0.013 0.000 1.015 48 D CB 0.157 40.964 40.800 0.011 0.000 1.091 48 D HN 0.873 nan 8.370 nan 0.000 0.527 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440