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 1gw4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPLGEEMRDR ARAHVDALRT HLAPYSDELR QRLAARLEAL KENGGA 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 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 P HA 0.041 4.461 4.420 -0.000 0.000 0.215 2 P C -0.544 176.755 177.300 -0.001 0.000 1.153 2 P CA 0.913 64.013 63.100 -0.001 0.000 0.853 2 P CB 0.919 32.619 31.700 -0.001 0.000 0.788 3 L N -2.865 118.357 121.223 -0.002 0.000 2.929 3 L HA 0.177 4.516 4.340 -0.002 0.000 0.246 3 L C -1.098 175.770 176.870 -0.003 0.000 0.960 3 L CA 0.430 55.269 54.840 -0.002 0.000 1.056 3 L CB 0.827 42.885 42.059 -0.002 0.000 1.437 3 L HN -0.559 7.670 8.230 -0.002 0.000 0.514 4 G N 2.291 111.088 108.800 -0.004 0.000 3.171 4 G HA2 0.268 4.225 3.960 -0.005 0.000 0.305 4 G HA3 0.268 4.225 3.960 -0.005 0.000 0.305 4 G C -0.744 174.151 174.900 -0.007 0.000 1.584 4 G CA 0.397 45.494 45.100 -0.005 0.000 1.070 4 G HN 0.007 8.295 8.290 -0.003 0.000 0.535 5 E N 3.224 123.420 120.200 -0.008 0.000 2.651 5 E HA 0.148 4.492 4.350 -0.010 0.000 0.213 5 E C 0.183 176.775 176.600 -0.013 0.000 1.028 5 E CA -0.229 56.165 56.400 -0.010 0.000 1.183 5 E CB 0.313 30.009 29.700 -0.008 0.000 1.188 5 E HN 0.359 8.715 8.360 -0.007 0.000 0.444 6 E N -1.334 118.857 120.200 -0.014 0.000 2.162 6 E HA -0.065 4.274 4.350 -0.017 0.000 0.193 6 E C 1.257 177.842 176.600 -0.025 0.000 0.953 6 E CA 1.748 58.138 56.400 -0.017 0.000 0.849 6 E CB 0.144 29.836 29.700 -0.014 0.000 0.810 6 E HN -0.030 8.235 8.360 -0.012 0.087 0.470 7 M N -0.887 118.699 119.600 -0.024 0.000 2.254 7 M HA -0.199 4.258 4.480 -0.038 0.000 0.265 7 M C 1.868 178.141 176.300 -0.045 0.000 1.066 7 M CA 2.398 57.679 55.300 -0.033 0.000 1.123 7 M CB -0.310 32.276 32.600 -0.023 0.000 1.388 7 M HN -0.218 8.061 8.290 -0.018 0.000 0.425 8 R N -2.055 118.425 120.500 -0.034 0.000 2.103 8 R HA -0.368 3.951 4.340 -0.035 0.000 0.242 8 R C 0.893 177.163 176.300 -0.050 0.000 1.142 8 R CA 2.251 58.330 56.100 -0.035 0.000 0.960 8 R CB -0.994 29.294 30.300 -0.020 0.000 0.858 8 R HN 0.154 8.391 8.270 -0.025 0.018 0.439 9 D N -3.661 116.711 120.400 -0.047 0.000 2.144 9 D HA -0.113 4.500 4.640 -0.044 0.000 0.200 9 D C 2.782 179.030 176.300 -0.087 0.000 0.978 9 D CA 2.510 56.479 54.000 -0.052 0.000 0.833 9 D CB -0.219 40.559 40.800 -0.036 0.000 0.961 9 D HN -0.630 7.698 8.370 -0.038 0.019 0.470 10 R N -1.161 119.277 120.500 -0.103 0.000 2.103 10 R HA -0.263 3.995 4.340 -0.137 0.000 0.242 10 R C 1.544 177.644 176.300 -0.333 0.000 1.142 10 R CA 2.162 58.163 56.100 -0.164 0.000 0.960 10 R CB -0.464 29.761 30.300 -0.125 0.000 0.858 10 R HN -0.638 7.509 8.270 -0.075 0.078 0.439 11 A N -4.710 117.941 122.820 -0.282 0.000 2.708 11 A HA 0.262 4.056 4.320 -0.875 0.000 0.293 11 A C -0.261 177.232 177.584 -0.151 0.000 1.303 11 A CA -1.296 50.524 52.037 -0.362 0.000 0.949 11 A CB -0.036 18.863 19.000 -0.167 0.000 1.121 11 A HN -0.537 7.405 8.150 -0.165 0.109 0.542 12 R N 0.161 120.590 120.500 -0.119 0.000 2.100 12 R HA -0.182 4.148 4.340 -0.016 0.000 0.220 12 R C 1.212 177.523 176.300 0.018 0.000 1.091 12 R CA 1.748 57.829 56.100 -0.032 0.000 0.986 12 R CB -0.448 29.834 30.300 -0.030 0.000 0.888 12 R HN -0.520 7.473 8.270 -0.167 0.177 0.444 13 A N -2.336 120.510 122.820 0.044 0.000 2.021 13 A HA -0.034 4.328 4.320 0.070 0.000 0.216 13 A C 1.774 179.484 177.584 0.210 0.000 1.163 13 A CA 2.270 54.378 52.037 0.117 0.000 0.676 13 A CB -0.639 18.437 19.000 0.128 0.000 0.818 13 A HN 0.200 8.341 8.150 -0.015 0.000 0.453 14 H N -2.667 116.405 119.070 0.002 0.000 2.489 14 H HA -0.213 4.344 4.556 0.002 0.000 0.293 14 H C 1.791 177.126 175.328 0.010 0.000 1.066 14 H CA 1.346 57.398 56.048 0.007 0.000 1.305 14 H CB -0.533 29.237 29.762 0.013 0.000 1.386 14 H HN 0.142 8.553 8.280 0.248 0.018 0.551 15 V N -0.691 119.308 119.914 0.141 0.000 2.626 15 V HA -0.383 3.788 4.120 0.086 0.000 0.252 15 V C 1.146 177.271 176.094 0.051 0.000 1.067 15 V CA 3.338 65.686 62.300 0.080 0.000 1.081 15 V CB 0.147 32.002 31.823 0.053 0.000 0.686 15 V HN -0.563 7.584 8.190 0.136 0.124 0.468 16 D N -0.525 119.901 120.400 0.043 0.000 2.084 16 D HA -0.313 4.331 4.640 0.006 0.000 0.194 16 D C 1.629 177.915 176.300 -0.023 0.000 0.990 16 D CA 3.752 57.758 54.000 0.010 0.000 0.826 16 D CB -0.051 40.755 40.800 0.011 0.000 0.971 16 D HN -0.831 7.457 8.370 0.065 0.121 0.453 17 A N -1.370 121.432 122.820 -0.031 0.000 1.958 17 A HA -0.327 3.908 4.320 -0.143 0.000 0.221 17 A C 2.145 179.664 177.584 -0.108 0.000 1.178 17 A CA 2.827 54.806 52.037 -0.097 0.000 0.642 17 A CB -0.408 18.534 19.000 -0.096 0.000 0.816 17 A HN -0.648 7.503 8.150 0.001 0.000 0.453 18 L N -3.941 117.284 121.223 0.003 0.000 2.109 18 L HA -0.277 4.180 4.340 0.195 0.000 0.207 18 L C 2.025 178.928 176.870 0.055 0.000 1.086 18 L CA 2.053 56.944 54.840 0.085 0.000 0.760 18 L CB -0.238 41.880 42.059 0.099 0.000 0.910 18 L HN -0.501 7.575 8.230 0.023 0.168 0.437 19 R N -1.140 119.364 120.500 0.008 0.000 2.092 19 R HA -0.329 4.030 4.340 0.031 0.000 0.231 19 R C 1.346 177.619 176.300 -0.044 0.000 1.119 19 R CA 3.019 59.119 56.100 0.001 0.000 0.970 19 R CB -0.246 30.053 30.300 -0.003 0.000 0.864 19 R HN -0.619 7.549 8.270 0.000 0.102 0.440 20 T N -2.742 111.742 114.554 -0.116 0.000 2.803 20 T HA -0.257 4.023 4.350 -0.116 0.000 0.269 20 T C 2.377 176.966 174.700 -0.185 0.000 1.052 20 T CA 4.166 66.161 62.100 -0.175 0.000 1.136 20 T CB -0.271 68.446 68.868 -0.251 0.000 0.864 20 T HN -0.593 7.554 8.240 -0.120 0.021 0.467 21 H N 0.518 119.534 119.070 -0.089 0.000 2.333 21 H HA -0.094 4.373 4.556 -0.147 0.000 0.302 21 H C 1.081 176.246 175.328 -0.272 0.000 1.075 21 H CA 2.402 58.363 56.048 -0.145 0.000 1.348 21 H CB 0.345 30.052 29.762 -0.092 0.000 1.393 21 H HN -0.697 7.452 8.280 -0.188 0.018 0.509 22 L N -6.602 114.583 121.223 -0.063 0.000 2.851 22 L HA 0.369 4.313 4.340 -0.660 0.000 0.237 22 L C 0.486 177.306 176.870 -0.084 0.000 1.257 22 L CA -1.309 53.429 54.840 -0.170 0.000 1.061 22 L CB -1.678 40.461 42.059 0.135 0.000 1.372 22 L HN -0.759 7.420 8.230 0.043 0.077 0.493 23 A N 2.728 125.484 122.820 -0.107 0.000 1.859 23 A HA -0.144 4.162 4.320 -0.023 0.000 0.217 23 A C -0.392 177.175 177.584 -0.029 0.000 1.198 23 A CA 3.908 55.911 52.037 -0.056 0.000 0.629 23 A CB -2.523 16.438 19.000 -0.066 0.000 0.830 23 A HN -0.337 7.622 8.150 -0.131 0.112 0.446 24 P HA 0.080 4.520 4.420 0.033 0.000 0.255 24 P C -1.190 176.212 177.300 0.171 0.000 1.427 24 P CA 0.519 63.626 63.100 0.011 0.000 0.863 24 P CB -0.851 30.833 31.700 -0.026 0.000 1.444 25 Y N -1.324 118.987 120.300 0.018 0.000 2.483 25 Y HA 0.118 4.675 4.550 0.013 0.000 0.258 25 Y C 1.056 176.963 175.900 0.013 0.000 1.083 25 Y CA -1.220 56.889 58.100 0.016 0.000 1.283 25 Y CB 1.301 39.773 38.460 0.020 0.000 1.178 25 Y HN -0.717 7.528 8.280 0.137 0.117 0.515 26 S N -0.610 115.192 115.700 0.170 0.000 2.359 26 S HA -0.309 4.217 4.470 0.094 0.000 0.222 26 S C 0.250 174.890 174.600 0.065 0.000 1.038 26 S CA 4.042 62.300 58.200 0.096 0.000 1.051 26 S CB 0.380 63.620 63.200 0.066 0.000 0.944 26 S HN -0.612 7.794 8.310 0.159 0.000 0.433 27 D N -2.117 118.319 120.400 0.061 0.000 2.767 27 D HA 0.122 4.780 4.640 0.030 0.000 0.241 27 D C -1.438 174.885 176.300 0.037 0.000 1.187 27 D CA 0.246 54.269 54.000 0.039 0.000 0.999 27 D CB -1.935 38.884 40.800 0.032 0.000 1.042 27 D HN 0.041 8.454 8.370 0.073 0.000 0.510 28 E N 0.119 120.335 120.200 0.027 0.000 2.783 28 E HA 0.018 4.376 4.350 0.013 0.000 0.205 28 E C -0.603 175.989 176.600 -0.013 0.000 0.955 28 E CA 0.095 56.501 56.400 0.010 0.000 1.594 28 E CB 1.572 31.280 29.700 0.013 0.000 1.686 28 E HN -0.246 8.062 8.360 0.026 0.067 0.902 29 L N -1.254 119.954 121.223 -0.024 0.000 2.294 29 L HA 0.411 4.735 4.340 -0.026 0.000 0.283 29 L C -0.690 176.171 176.870 -0.015 0.000 1.015 29 L CA -0.367 54.455 54.840 -0.030 0.000 0.831 29 L CB 0.434 42.459 42.059 -0.056 0.000 1.217 29 L HN -0.394 7.824 8.230 -0.020 0.000 0.420 30 R N 2.784 123.278 120.500 -0.010 0.000 2.303 30 R HA -0.010 4.327 4.340 -0.006 0.000 0.058 30 R C 1.144 177.442 176.300 -0.004 0.000 0.827 30 R CA 1.334 57.432 56.100 -0.004 0.000 2.966 30 R CB 1.229 31.530 30.300 0.002 0.000 1.253 30 R HN 0.463 8.726 8.270 -0.011 0.000 0.527 31 Q N -0.727 119.070 119.800 -0.004 0.000 2.230 31 Q HA -0.254 4.084 4.340 -0.002 0.000 0.202 31 Q C 1.158 177.154 176.000 -0.006 0.000 0.963 31 Q CA 2.631 58.432 55.803 -0.003 0.000 0.866 31 Q CB -0.448 28.289 28.738 -0.002 0.000 0.931 31 Q HN 0.184 8.452 8.270 -0.003 0.000 0.452 32 R N 0.340 120.835 120.500 -0.009 0.000 2.092 32 R HA -0.186 4.148 4.340 -0.010 0.000 0.231 32 R C 2.044 178.338 176.300 -0.011 0.000 1.119 32 R CA 2.351 58.444 56.100 -0.011 0.000 0.970 32 R CB -0.283 30.006 30.300 -0.017 0.000 0.864 32 R HN 0.089 8.343 8.270 -0.010 0.010 0.440 33 L N -3.165 118.052 121.223 -0.010 0.000 2.395 33 L HA -0.133 4.201 4.340 -0.009 0.000 0.218 33 L C 0.279 177.146 176.870 -0.005 0.000 1.130 33 L CA 1.551 56.386 54.840 -0.008 0.000 0.826 33 L CB -0.314 41.740 42.059 -0.008 0.000 0.941 33 L HN -0.278 7.846 8.230 -0.011 0.099 0.451 34 A N -2.548 120.269 122.820 -0.004 0.000 2.327 34 A HA -0.015 4.304 4.320 -0.002 0.000 0.228 34 A C -0.472 177.110 177.584 -0.003 0.000 1.275 34 A CA 1.059 53.094 52.037 -0.003 0.000 0.875 34 A CB -1.409 17.590 19.000 -0.002 0.000 0.925 34 A HN -0.277 7.760 8.150 -0.005 0.110 0.493 35 A N -1.543 121.274 122.820 -0.004 0.000 1.970 35 A HA -0.175 4.144 4.320 -0.003 0.000 0.204 35 A C 1.029 178.610 177.584 -0.004 0.000 1.325 35 A CA 1.782 53.817 52.037 -0.004 0.000 0.767 35 A CB 0.689 19.686 19.000 -0.005 0.000 0.949 35 A HN -0.463 7.576 8.150 -0.005 0.107 0.481 36 R N -0.069 120.428 120.500 -0.004 0.000 2.075 36 R HA -0.207 4.130 4.340 -0.004 0.000 0.232 36 R C 1.903 178.201 176.300 -0.003 0.000 1.126 36 R CA 2.055 58.153 56.100 -0.004 0.000 0.963 36 R CB -0.237 30.060 30.300 -0.005 0.000 0.858 36 R HN -0.248 8.019 8.270 -0.005 0.000 0.435 37 L N -1.974 119.247 121.223 -0.003 0.000 2.263 37 L HA -0.314 4.025 4.340 -0.002 0.000 0.216 37 L C 1.252 178.122 176.870 -0.001 0.000 1.111 37 L CA 3.052 57.890 54.840 -0.002 0.000 0.773 37 L CB -0.783 41.276 42.059 -0.002 0.000 0.906 37 L HN -0.696 7.532 8.230 -0.003 0.000 0.439 38 E N -0.204 119.995 120.200 -0.002 0.000 2.047 38 E HA -0.366 3.984 4.350 -0.001 0.000 0.191 38 E C 1.870 178.469 176.600 -0.001 0.000 0.987 38 E CA 2.646 59.045 56.400 -0.001 0.000 0.799 38 E CB -0.406 29.293 29.700 -0.002 0.000 0.752 38 E HN 0.172 8.373 8.360 -0.002 0.157 0.449 39 A N -1.386 121.433 122.820 -0.002 0.000 1.948 39 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 39 A C 1.611 179.194 177.584 -0.001 0.000 1.177 39 A CA 2.437 54.473 52.037 -0.002 0.000 0.636 39 A CB -0.550 18.449 19.000 -0.002 0.000 0.815 39 A HN -0.567 7.498 8.150 -0.002 0.084 0.449 40 L N -3.563 117.660 121.223 -0.001 0.000 2.056 40 L HA -0.209 4.131 4.340 -0.001 0.000 0.207 40 L C 1.298 178.167 176.870 -0.001 0.000 1.078 40 L CA 2.628 57.467 54.840 -0.001 0.000 0.749 40 L CB 0.310 42.369 42.059 -0.001 0.000 0.901 40 L HN -0.536 7.557 8.230 -0.001 0.137 0.433 41 K N -2.048 118.352 120.400 -0.001 0.000 2.467 41 K HA -0.022 4.298 4.320 -0.000 0.000 0.231 41 K C -0.304 176.295 176.600 -0.000 0.000 1.065 41 K CA 0.606 56.892 56.287 -0.000 0.000 1.004 41 K CB 0.908 33.408 32.500 -0.000 0.000 1.309 41 K HN -0.431 7.819 8.250 -0.001 0.000 0.462 42 E N -3.654 116.546 120.200 -0.000 0.000 1.894 42 E HA 0.011 4.361 4.350 -0.000 0.000 0.215 42 E C -2.468 174.131 176.600 -0.000 0.000 1.642 42 E CA -0.211 56.189 56.400 -0.000 0.000 1.032 42 E CB 1.006 30.706 29.700 -0.000 0.000 1.625 42 E HN -0.492 7.867 8.360 -0.000 0.000 0.591 43 N N 0.455 119.155 118.700 -0.000 0.000 2.471 43 N HA -0.321 4.419 4.740 -0.000 0.000 0.286 43 N C -1.597 173.912 175.510 -0.000 0.000 1.327 43 N CA 0.616 53.666 53.050 -0.000 0.000 0.657 43 N CB -1.088 37.399 38.487 -0.000 0.000 0.901 43 N HN 0.256 8.636 8.380 -0.000 0.000 0.531 44 G N 3.314 112.114 108.800 -0.000 0.000 2.618 44 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.234 44 G HA3 -0.027 4.099 3.960 -0.001 -0.167 0.234 44 G C -0.229 174.671 174.900 -0.001 0.000 2.826 44 G CA -0.191 44.908 45.100 -0.001 0.000 0.836 44 G HN 0.176 8.466 8.290 -0.000 0.000 0.498 45 G N -0.684 108.116 108.800 -0.001 0.000 2.203 45 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.231 45 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.231 45 G C 0.083 174.983 174.900 -0.000 0.000 1.058 45 G CA -0.197 44.903 45.100 -0.001 0.000 0.781 45 G HN 0.016 8.306 8.290 -0.000 0.000 0.496 46 A N 0.000 122.820 122.820 -0.000 0.000 2.254 46 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 46 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 46 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 46 A HN 0.000 8.150 8.150 -0.000 0.000 0.486