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 2vdb_1_B DATA FIRST_RESID -1 DATA SEQUENCE HMTIDQWLLK NAKEDAIAEL KKAGITSDFY FNAINKAKTV EEVNALKNEI DATA SEQUENCE LKAHA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.353 175.328 0.042 0.000 0.993 -1 H CA 0.000 56.068 56.048 0.033 0.000 1.023 -1 H CB 0.000 29.774 29.762 0.020 0.000 1.292 0 M N 2.225 121.905 119.600 0.134 0.000 2.252 0 M HA 0.113 4.594 4.480 0.001 0.000 0.333 0 M C 0.739 177.117 176.300 0.129 0.000 1.111 0 M CA 0.293 55.671 55.300 0.130 0.000 1.140 0 M CB 0.477 33.181 32.600 0.174 0.000 1.538 0 M HN 0.767 nan 8.290 nan 0.000 0.448 1 T N -0.885 113.733 114.554 0.106 0.000 2.828 1 T HA 0.179 4.529 4.350 0.001 0.000 0.290 1 T C 0.994 175.763 174.700 0.114 0.000 1.019 1 T CA -0.822 61.330 62.100 0.085 0.000 1.031 1 T CB 1.003 69.909 68.868 0.064 0.000 1.001 1 T HN 0.595 nan 8.240 nan 0.000 0.531 2 I N 0.840 121.454 120.570 0.073 0.000 2.163 2 I HA -0.174 3.996 4.170 0.001 0.000 0.243 2 I C 2.082 178.293 176.117 0.156 0.000 1.085 2 I CA 1.720 63.070 61.300 0.084 0.000 1.347 2 I CB -0.543 37.464 38.000 0.012 0.000 1.044 2 I HN 0.721 nan 8.210 nan 0.000 0.408 3 D N -0.045 120.419 120.400 0.106 0.000 2.116 3 D HA -0.255 4.385 4.640 0.001 0.000 0.193 3 D C 2.126 178.493 176.300 0.112 0.000 0.998 3 D CA 1.632 55.691 54.000 0.098 0.000 0.836 3 D CB -0.258 40.579 40.800 0.062 0.000 0.951 3 D HN 0.568 nan 8.370 nan 0.000 0.449 4 Q N -0.711 119.156 119.800 0.113 0.000 2.124 4 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 4 Q C 2.064 178.138 176.000 0.124 0.000 0.977 4 Q CA 0.971 56.831 55.803 0.095 0.000 0.850 4 Q CB -0.161 28.627 28.738 0.083 0.000 0.901 4 Q HN 0.410 nan 8.270 nan 0.000 0.429 5 W N 1.265 122.567 121.300 0.003 0.000 2.354 5 W HA -0.183 4.477 4.660 0.000 0.000 0.315 5 W C 1.660 178.178 176.519 -0.002 0.000 1.206 5 W CA 1.282 58.627 57.345 0.000 0.000 1.290 5 W CB -0.226 29.237 29.460 0.005 0.000 1.152 5 W HN 0.023 nan 8.180 nan 0.000 0.489 6 L N -0.065 121.365 121.223 0.345 0.000 1.989 6 L HA -0.264 4.076 4.340 0.001 0.000 0.211 6 L C 2.503 179.369 176.870 -0.007 0.000 1.071 6 L CA 1.437 56.391 54.840 0.190 0.000 0.749 6 L CB -1.379 40.803 42.059 0.205 0.000 0.890 6 L HN 0.103 nan 8.230 nan 0.000 0.431 7 L N 0.021 121.249 121.223 0.008 0.000 2.042 7 L HA -0.265 4.075 4.340 0.001 0.000 0.210 7 L C 2.584 179.400 176.870 -0.090 0.000 1.076 7 L CA 1.870 56.692 54.840 -0.029 0.000 0.749 7 L CB -0.551 41.504 42.059 -0.006 0.000 0.893 7 L HN 0.141 nan 8.230 nan 0.000 0.432 8 K N -0.644 119.673 120.400 -0.138 0.000 2.026 8 K HA -0.197 4.124 4.320 0.001 0.000 0.208 8 K C 2.061 178.505 176.600 -0.259 0.000 1.048 8 K CA 1.761 57.935 56.287 -0.188 0.000 0.929 8 K CB -0.241 32.128 32.500 -0.218 0.000 0.713 8 K HN 0.528 nan 8.250 nan 0.000 0.439 9 N N 0.067 118.522 118.700 -0.407 0.000 2.036 9 N HA -0.217 4.523 4.740 0.001 0.000 0.195 9 N C 1.818 177.191 175.510 -0.227 0.000 1.037 9 N CA 1.340 54.138 53.050 -0.420 0.000 0.855 9 N CB -0.149 37.958 38.487 -0.634 0.000 1.033 9 N HN 0.248 nan 8.380 nan 0.000 0.423 10 A N 1.446 124.172 122.820 -0.156 0.000 1.940 10 A HA -0.192 4.128 4.320 0.001 0.000 0.219 10 A C 2.082 179.616 177.584 -0.084 0.000 1.176 10 A CA 1.455 53.438 52.037 -0.089 0.000 0.631 10 A CB -0.342 18.629 19.000 -0.050 0.000 0.814 10 A HN 0.282 nan 8.150 nan 0.000 0.446 11 K N -0.279 120.065 120.400 -0.094 0.000 2.025 11 K HA -0.142 4.178 4.320 0.001 0.000 0.207 11 K C 2.026 178.563 176.600 -0.106 0.000 1.049 11 K CA 1.553 57.792 56.287 -0.081 0.000 0.933 11 K CB -0.213 32.242 32.500 -0.076 0.000 0.714 11 K HN 0.644 nan 8.250 nan 0.000 0.438 12 E N 1.096 121.214 120.200 -0.136 0.000 2.051 12 E HA -0.214 4.137 4.350 0.001 0.000 0.192 12 E C 1.698 178.215 176.600 -0.137 0.000 0.991 12 E CA 1.251 57.561 56.400 -0.149 0.000 0.799 12 E CB -0.229 29.375 29.700 -0.160 0.000 0.748 12 E HN 0.264 nan 8.360 nan 0.000 0.449 13 D N 0.941 121.269 120.400 -0.121 0.000 2.106 13 D HA -0.164 4.476 4.640 0.001 0.000 0.191 13 D C 1.927 178.180 176.300 -0.079 0.000 0.997 13 D CA 1.825 55.769 54.000 -0.092 0.000 0.834 13 D CB -0.331 40.423 40.800 -0.077 0.000 0.956 13 D HN 0.212 nan 8.370 nan 0.000 0.448 14 A N -0.112 122.667 122.820 -0.070 0.000 1.969 14 A HA -0.075 4.245 4.320 0.001 0.000 0.218 14 A C 2.357 179.907 177.584 -0.057 0.000 1.169 14 A CA 0.755 52.766 52.037 -0.043 0.000 0.635 14 A CB -0.519 18.470 19.000 -0.019 0.000 0.810 14 A HN 0.228 nan 8.150 nan 0.000 0.445 15 I N -0.541 119.954 120.570 -0.126 0.000 2.286 15 I HA -0.183 3.987 4.170 0.001 0.000 0.245 15 I C 2.950 178.874 176.117 -0.321 0.000 1.104 15 I CA 0.833 61.964 61.300 -0.281 0.000 1.397 15 I CB -0.275 37.475 38.000 -0.418 0.000 1.072 15 I HN 0.330 nan 8.210 nan 0.000 0.417 16 A N 0.570 123.257 122.820 -0.221 0.000 1.883 16 A HA -0.306 4.014 4.320 0.001 0.000 0.217 16 A C 2.293 179.825 177.584 -0.087 0.000 1.186 16 A CA 2.251 54.197 52.037 -0.152 0.000 0.624 16 A CB -0.747 18.187 19.000 -0.111 0.000 0.822 16 A HN 0.522 nan 8.150 nan 0.000 0.444 17 E N -0.137 120.026 120.200 -0.062 0.000 2.110 17 E HA -0.155 4.196 4.350 0.001 0.000 0.193 17 E C 1.883 178.483 176.600 -0.000 0.000 0.988 17 E CA 1.120 57.506 56.400 -0.024 0.000 0.804 17 E CB -0.249 29.441 29.700 -0.017 0.000 0.745 17 E HN 0.640 nan 8.360 nan 0.000 0.458 18 L N 0.435 121.666 121.223 0.013 0.000 2.093 18 L HA -0.144 4.197 4.340 0.001 0.000 0.208 18 L C 2.607 179.532 176.870 0.093 0.000 1.085 18 L CA 1.205 56.088 54.840 0.072 0.000 0.755 18 L CB -0.335 41.843 42.059 0.198 0.000 0.904 18 L HN 0.055 nan 8.230 nan 0.000 0.435 19 K N 0.256 120.687 120.400 0.052 0.000 2.097 19 K HA -0.149 4.171 4.320 0.001 0.000 0.206 19 K C 2.030 178.659 176.600 0.049 0.000 1.049 19 K CA 1.098 57.429 56.287 0.074 0.000 0.933 19 K CB -0.026 32.451 32.500 -0.038 0.000 0.717 19 K HN 0.187 nan 8.250 nan 0.000 0.442 20 K N -0.046 120.366 120.400 0.021 0.000 2.439 20 K HA -0.025 4.295 4.320 0.001 0.000 0.197 20 K C 1.543 178.170 176.600 0.045 0.000 1.041 20 K CA 0.663 56.965 56.287 0.025 0.000 0.970 20 K CB 0.239 32.745 32.500 0.010 0.000 0.773 20 K HN 0.114 nan 8.250 nan 0.000 0.479 21 A N -0.372 122.481 122.820 0.055 0.000 2.197 21 A HA 0.254 4.574 4.320 0.001 0.000 0.210 21 A C 1.284 178.953 177.584 0.141 0.000 1.180 21 A CA 0.840 52.934 52.037 0.095 0.000 0.846 21 A CB 0.439 19.497 19.000 0.095 0.000 0.884 21 A HN 0.325 nan 8.150 nan 0.000 0.487 22 G N -0.896 107.941 108.800 0.062 0.000 2.205 22 G HA2 -0.097 3.863 3.960 0.001 0.000 0.180 22 G HA3 -0.097 3.863 3.960 0.001 0.000 0.180 22 G C -0.112 174.725 174.900 -0.105 0.000 1.004 22 G CA -0.128 45.016 45.100 0.073 0.000 0.670 22 G HN 0.221 nan 8.290 nan 0.000 0.496 23 I N 2.782 123.239 120.570 -0.188 0.000 2.556 23 I HA 0.304 4.474 4.170 0.001 0.000 0.284 23 I C 1.738 177.894 176.117 0.066 0.000 1.114 23 I CA 1.239 62.441 61.300 -0.163 0.000 1.418 23 I CB 0.559 38.494 38.000 -0.110 0.000 1.394 23 I HN 0.309 nan 8.210 nan 0.000 0.552 24 T N 0.263 114.805 114.554 -0.019 0.000 2.959 24 T HA 0.084 4.434 4.350 0.001 0.000 0.254 24 T C 0.829 175.441 174.700 -0.147 0.000 1.003 24 T CA -0.177 61.952 62.100 0.048 0.000 0.950 24 T CB 0.178 69.076 68.868 0.050 0.000 1.090 24 T HN 0.427 nan 8.240 nan 0.000 0.503 25 S N 1.512 117.016 115.700 -0.327 0.000 2.465 25 S HA 0.209 4.680 4.470 0.001 0.000 0.279 25 S C 0.853 175.096 174.600 -0.595 0.000 1.201 25 S CA -0.557 57.458 58.200 -0.307 0.000 1.053 25 S CB 0.348 63.474 63.200 -0.124 0.000 0.953 25 S HN 0.195 nan 8.310 nan 0.000 0.488 26 D N 3.707 123.950 120.400 -0.262 0.000 2.191 26 D HA -0.185 4.456 4.640 0.001 0.000 0.195 26 D C 1.338 177.554 176.300 -0.141 0.000 1.003 26 D CA 1.306 55.250 54.000 -0.094 0.000 0.867 26 D CB -0.226 40.589 40.800 0.025 0.000 0.926 26 D HN 0.725 nan 8.370 nan 0.000 0.450 27 F N 0.286 120.026 119.950 -0.350 0.000 2.115 27 F HA -0.320 4.207 4.527 0.001 0.000 0.300 27 F C 1.981 177.471 175.800 -0.518 0.000 1.092 27 F CA 1.591 59.322 58.000 -0.449 0.000 1.245 27 F CB -0.345 38.288 39.000 -0.611 0.000 0.995 27 F HN 0.035 nan 8.300 nan 0.000 0.481 28 Y N -1.742 118.482 120.300 -0.127 0.000 2.269 28 Y HA -0.095 4.456 4.550 0.001 0.000 0.294 28 Y C 2.181 178.058 175.900 -0.039 0.000 1.120 28 Y CA 0.883 58.901 58.100 -0.138 0.000 1.159 28 Y CB -1.164 37.203 38.460 -0.155 0.000 1.024 28 Y HN -0.051 nan 8.280 nan 0.000 0.532 29 F N 0.398 120.404 119.950 0.095 0.000 2.134 29 F HA -0.199 4.328 4.527 0.000 0.000 0.299 29 F C 2.037 177.820 175.800 -0.028 0.000 1.097 29 F CA 0.627 58.644 58.000 0.029 0.000 1.264 29 F CB -1.365 37.647 39.000 0.021 0.000 1.001 29 F HN 0.090 nan 8.300 nan 0.000 0.479 30 N N 0.505 119.253 118.700 0.081 0.000 2.094 30 N HA -0.191 4.550 4.740 0.001 0.000 0.191 30 N C 2.038 177.510 175.510 -0.062 0.000 1.023 30 N CA 1.627 54.658 53.050 -0.032 0.000 0.857 30 N CB -0.618 37.783 38.487 -0.144 0.000 1.013 30 N HN 0.322 nan 8.380 nan 0.000 0.426 31 A N 1.340 124.106 122.820 -0.089 0.000 1.872 31 A HA -0.014 4.306 4.320 0.001 0.000 0.214 31 A C 2.201 179.779 177.584 -0.009 0.000 1.187 31 A CA 0.596 52.579 52.037 -0.090 0.000 0.614 31 A CB -0.362 18.576 19.000 -0.103 0.000 0.826 31 A HN 0.095 nan 8.150 nan 0.000 0.442 32 I N 1.058 121.659 120.570 0.052 0.000 2.151 32 I HA -0.268 3.902 4.170 0.001 0.000 0.243 32 I C 1.787 177.916 176.117 0.020 0.000 1.080 32 I CA 1.604 62.937 61.300 0.054 0.000 1.339 32 I CB -1.531 36.528 38.000 0.099 0.000 1.039 32 I HN 0.318 nan 8.210 nan 0.000 0.409 33 N N 1.062 119.774 118.700 0.019 0.000 2.364 33 N HA -0.153 4.587 4.740 0.001 0.000 0.183 33 N C 1.630 177.129 175.510 -0.018 0.000 1.022 33 N CA 0.953 54.000 53.050 -0.004 0.000 0.883 33 N CB -0.182 38.304 38.487 0.000 0.000 0.965 33 N HN 0.443 nan 8.380 nan 0.000 0.438 34 K N 0.355 120.740 120.400 -0.025 0.000 2.459 34 K HA 0.199 4.519 4.320 0.001 0.000 0.193 34 K C 0.523 177.110 176.600 -0.021 0.000 1.030 34 K CA -0.171 56.098 56.287 -0.030 0.000 1.026 34 K CB 0.245 32.718 32.500 -0.046 0.000 0.809 34 K HN 0.083 nan 8.250 nan 0.000 0.504 35 A N 1.495 124.307 122.820 -0.014 0.000 2.555 35 A HA -0.041 4.280 4.320 0.001 0.000 0.233 35 A C 0.531 178.110 177.584 -0.009 0.000 1.060 35 A CA 0.552 52.584 52.037 -0.009 0.000 0.759 35 A CB 0.276 19.273 19.000 -0.004 0.000 0.995 35 A HN 0.212 nan 8.150 nan 0.000 0.506 36 K N -0.461 119.936 120.400 -0.004 0.000 2.373 36 K HA 0.185 4.506 4.320 0.001 0.000 0.200 36 K C -0.138 176.464 176.600 0.003 0.000 1.054 36 K CA 0.494 56.780 56.287 -0.002 0.000 1.065 36 K CB 0.853 33.353 32.500 -0.000 0.000 0.886 36 K HN 0.665 nan 8.250 nan 0.000 0.546 37 T N -0.619 113.936 114.554 0.003 0.000 2.903 37 T HA 0.165 4.516 4.350 0.001 0.000 0.299 37 T C 0.871 175.574 174.700 0.006 0.000 1.093 37 T CA -0.642 61.463 62.100 0.008 0.000 1.002 37 T CB 2.071 70.944 68.868 0.009 0.000 1.127 37 T HN -0.309 nan 8.240 nan 0.000 0.488 38 V N 2.567 122.487 119.914 0.010 0.000 2.295 38 V HA -0.127 3.994 4.120 0.001 0.000 0.246 38 V C 2.211 178.310 176.094 0.007 0.000 1.049 38 V CA 1.971 64.275 62.300 0.007 0.000 1.024 38 V CB -0.534 31.298 31.823 0.016 0.000 0.648 38 V HN 0.850 nan 8.190 nan 0.000 0.447 39 E N 0.202 120.408 120.200 0.011 0.000 2.097 39 E HA -0.261 4.089 4.350 0.001 0.000 0.196 39 E C 2.127 178.733 176.600 0.009 0.000 1.000 39 E CA 1.732 58.138 56.400 0.010 0.000 0.804 39 E CB -0.271 29.436 29.700 0.011 0.000 0.740 39 E HN 0.687 nan 8.360 nan 0.000 0.454 40 E N 0.111 120.315 120.200 0.008 0.000 2.077 40 E HA -0.151 4.200 4.350 0.001 0.000 0.193 40 E C 2.147 178.752 176.600 0.008 0.000 0.989 40 E CA 1.119 57.524 56.400 0.008 0.000 0.800 40 E CB -0.072 29.631 29.700 0.005 0.000 0.746 40 E HN 0.042 nan 8.360 nan 0.000 0.452 41 V N 1.685 121.602 119.914 0.005 0.000 2.282 41 V HA -0.356 3.765 4.120 0.001 0.000 0.249 41 V C 1.709 177.808 176.094 0.008 0.000 1.057 41 V CA 2.324 64.627 62.300 0.004 0.000 1.032 41 V CB -0.580 31.238 31.823 -0.007 0.000 0.645 41 V HN 0.306 nan 8.190 nan 0.000 0.447 42 N N -0.426 118.278 118.700 0.006 0.000 2.250 42 N HA -0.009 4.731 4.740 0.001 0.000 0.181 42 N C 1.936 177.452 175.510 0.011 0.000 1.017 42 N CA 0.952 54.007 53.050 0.008 0.000 0.866 42 N CB -0.297 38.194 38.487 0.007 0.000 0.985 42 N HN 0.454 nan 8.380 nan 0.000 0.429 43 A N 1.192 124.019 122.820 0.011 0.000 1.892 43 A HA -0.167 4.153 4.320 0.001 0.000 0.218 43 A C 2.106 179.699 177.584 0.015 0.000 1.188 43 A CA 1.296 53.340 52.037 0.013 0.000 0.631 43 A CB -0.680 18.327 19.000 0.012 0.000 0.822 43 A HN 0.298 nan 8.150 nan 0.000 0.447 44 L N -0.367 120.867 121.223 0.019 0.000 2.131 44 L HA -0.002 4.339 4.340 0.001 0.000 0.206 44 L C 2.228 179.114 176.870 0.026 0.000 1.087 44 L CA 2.407 57.263 54.840 0.027 0.000 0.767 44 L CB -0.487 41.592 42.059 0.034 0.000 0.917 44 L HN 0.448 nan 8.230 nan 0.000 0.441 45 K N -0.322 120.093 120.400 0.024 0.000 2.009 45 K HA -0.234 4.087 4.320 0.001 0.000 0.210 45 K C 1.888 178.495 176.600 0.011 0.000 1.049 45 K CA 1.820 58.120 56.287 0.022 0.000 0.929 45 K CB -0.199 32.312 32.500 0.018 0.000 0.714 45 K HN 0.390 nan 8.250 nan 0.000 0.440 46 N N 1.172 119.878 118.700 0.011 0.000 2.061 46 N HA -0.181 4.560 4.740 0.001 0.000 0.193 46 N C 1.680 177.194 175.510 0.006 0.000 1.030 46 N CA 1.344 54.399 53.050 0.009 0.000 0.856 46 N CB -0.346 38.146 38.487 0.010 0.000 1.023 46 N HN 0.302 nan 8.380 nan 0.000 0.424 47 E N 0.724 120.928 120.200 0.007 0.000 2.077 47 E HA -0.075 4.275 4.350 0.001 0.000 0.193 47 E C 2.259 178.851 176.600 -0.014 0.000 0.989 47 E CA 0.475 56.877 56.400 0.004 0.000 0.800 47 E CB -0.293 29.416 29.700 0.014 0.000 0.746 47 E HN 0.447 nan 8.360 nan 0.000 0.452 48 I N 0.815 121.365 120.570 -0.033 0.000 2.286 48 I HA -0.264 3.906 4.170 0.001 0.000 0.248 48 I C 2.431 178.503 176.117 -0.075 0.000 1.115 48 I CA 0.739 61.974 61.300 -0.108 0.000 1.392 48 I CB -0.238 37.673 38.000 -0.149 0.000 1.065 48 I HN 0.033 nan 8.210 nan 0.000 0.418 49 L N 0.387 121.597 121.223 -0.022 0.000 2.017 49 L HA -0.227 4.113 4.340 0.001 0.000 0.208 49 L C 2.527 179.420 176.870 0.038 0.000 1.073 49 L CA 1.589 56.443 54.840 0.023 0.000 0.745 49 L CB -0.578 41.497 42.059 0.026 0.000 0.894 49 L HN 0.150 nan 8.230 nan 0.000 0.432 50 K N 0.099 120.509 120.400 0.016 0.000 2.097 50 K HA -0.131 4.189 4.320 0.001 0.000 0.206 50 K C 2.156 178.765 176.600 0.015 0.000 1.049 50 K CA 1.411 57.706 56.287 0.014 0.000 0.933 50 K CB -0.300 32.205 32.500 0.008 0.000 0.717 50 K HN 0.290 nan 8.250 nan 0.000 0.442 51 A N 0.582 123.408 122.820 0.010 0.000 2.066 51 A HA -0.156 4.164 4.320 0.001 0.000 0.218 51 A C 1.810 179.419 177.584 0.042 0.000 1.157 51 A CA 1.264 53.306 52.037 0.009 0.000 0.670 51 A CB -0.588 18.404 19.000 -0.014 0.000 0.804 51 A HN 0.300 nan 8.150 nan 0.000 0.453 52 H N 0.390 119.412 119.070 -0.079 0.000 2.456 52 H HA 0.225 4.781 4.556 0.001 0.000 0.296 52 H C 1.167 176.470 175.328 -0.041 0.000 1.079 52 H CA 0.521 56.526 56.048 -0.072 0.000 1.322 52 H CB -0.318 29.401 29.762 -0.072 0.000 1.388 52 H HN 0.480 nan 8.280 nan 0.000 0.538 53 A N 0.000 122.788 122.820 -0.053 0.000 2.254 53 A HA 0.000 4.320 4.320 0.001 0.000 0.244 53 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 53 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486