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 1y47_1_A DATA FIRST_RESID 1 DATA SEQUENCE DYLRELYKLE QQAMKLYREA SERVGDPVLA KILEDEEKHI EWLETI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.279 176.300 -0.034 0.000 2.045 1 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 Y N 0.421 120.734 120.300 0.021 0.000 2.097 2 Y HA -0.120 4.540 4.550 0.185 0.000 0.282 2 Y C 2.637 178.564 175.900 0.044 0.000 1.152 2 Y CA 1.462 59.579 58.100 0.029 0.000 1.136 2 Y CB -0.778 37.698 38.460 0.026 0.000 0.975 2 Y HN 0.205 nan 8.280 nan 0.000 0.498 3 L N -0.474 120.881 121.223 0.220 0.000 2.064 3 L HA -0.294 4.156 4.340 0.183 0.000 0.216 3 L C 2.408 179.370 176.870 0.153 0.000 1.077 3 L CA 1.813 56.748 54.840 0.157 0.000 0.766 3 L CB -1.056 41.064 42.059 0.102 0.000 0.890 3 L HN 0.020 nan 8.230 nan 0.000 0.435 4 R N -0.469 120.092 120.500 0.101 0.000 2.092 4 R HA -0.122 4.328 4.340 0.183 0.000 0.231 4 R C 2.255 178.645 176.300 0.149 0.000 1.119 4 R CA 0.988 57.138 56.100 0.084 0.000 0.970 4 R CB -0.366 29.947 30.300 0.021 0.000 0.864 4 R HN 0.289 nan 8.270 nan 0.000 0.440 5 E N -0.796 119.487 120.200 0.139 0.000 2.442 5 E HA 0.071 4.531 4.350 0.183 0.000 0.195 5 E C 1.209 177.901 176.600 0.154 0.000 1.030 5 E CA 0.232 56.714 56.400 0.136 0.000 0.869 5 E CB 0.140 29.908 29.700 0.113 0.000 0.857 5 E HN 0.075 nan 8.360 nan 0.000 0.505 6 L N -0.266 121.065 121.223 0.180 0.000 2.179 6 L HA -0.071 4.379 4.340 0.183 0.000 0.208 6 L C 1.827 178.793 176.870 0.160 0.000 1.096 6 L CA 1.264 56.194 54.840 0.150 0.000 0.779 6 L CB -0.879 41.264 42.059 0.141 0.000 0.922 6 L HN 0.299 nan 8.230 nan 0.000 0.443 7 Y N 1.294 121.632 120.300 0.063 0.000 2.163 7 Y HA -0.267 4.405 4.550 0.204 0.000 0.288 7 Y C 2.804 178.732 175.900 0.047 0.000 1.136 7 Y CA 2.079 60.211 58.100 0.053 0.000 1.147 7 Y CB 0.044 38.532 38.460 0.047 0.000 0.987 7 Y HN 0.045 nan 8.280 nan 0.000 0.509 8 K N 0.138 120.657 120.400 0.200 0.000 2.097 8 K HA -0.195 4.235 4.320 0.183 0.000 0.206 8 K C 2.165 178.779 176.600 0.023 0.000 1.049 8 K CA 1.472 57.817 56.287 0.097 0.000 0.933 8 K CB -0.413 32.161 32.500 0.122 0.000 0.717 8 K HN 0.461 nan 8.250 nan 0.000 0.442 9 L N 1.340 122.590 121.223 0.045 0.000 2.042 9 L HA -0.204 4.246 4.340 0.183 0.000 0.210 9 L C 2.270 179.146 176.870 0.011 0.000 1.076 9 L CA 1.517 56.377 54.840 0.033 0.000 0.749 9 L CB -0.198 41.892 42.059 0.052 0.000 0.893 9 L HN 0.244 nan 8.230 nan 0.000 0.432 10 E N -0.406 119.784 120.200 -0.018 0.000 2.153 10 E HA -0.270 4.190 4.350 0.183 0.000 0.194 10 E C 2.139 178.691 176.600 -0.080 0.000 0.988 10 E CA 1.291 57.667 56.400 -0.041 0.000 0.811 10 E CB -0.152 29.491 29.700 -0.095 0.000 0.746 10 E HN 0.674 nan 8.360 nan 0.000 0.466 11 Q N -0.056 119.665 119.800 -0.132 0.000 2.123 11 Q HA -0.121 4.329 4.340 0.183 0.000 0.199 11 Q C 2.188 178.163 176.000 -0.040 0.000 0.966 11 Q CA 0.837 56.573 55.803 -0.112 0.000 0.845 11 Q CB 0.074 28.739 28.738 -0.121 0.000 0.907 11 Q HN 0.127 nan 8.270 nan 0.000 0.439 12 Q N 0.079 119.866 119.800 -0.020 0.000 2.123 12 Q HA -0.046 4.404 4.340 0.183 0.000 0.199 12 Q C 2.073 178.070 176.000 -0.005 0.000 0.966 12 Q CA 1.380 57.177 55.803 -0.011 0.000 0.845 12 Q CB -0.417 28.317 28.738 -0.008 0.000 0.907 12 Q HN 0.376 nan 8.270 nan 0.000 0.439 13 A N 0.570 123.404 122.820 0.023 0.000 1.908 13 A HA -0.183 4.247 4.320 0.183 0.000 0.218 13 A C 2.180 179.874 177.584 0.184 0.000 1.181 13 A CA 1.671 53.761 52.037 0.088 0.000 0.627 13 A CB -0.509 18.598 19.000 0.179 0.000 0.818 13 A HN 0.323 nan 8.150 nan 0.000 0.445 14 M N -0.952 118.715 119.600 0.112 0.000 2.175 14 M HA -0.133 4.457 4.480 0.183 0.000 0.264 14 M C 2.123 178.464 176.300 0.069 0.000 1.063 14 M CA 1.455 56.813 55.300 0.096 0.000 1.119 14 M CB -0.246 32.356 32.600 0.003 0.000 1.377 14 M HN 0.373 nan 8.290 nan 0.000 0.415 15 K N 0.254 120.669 120.400 0.025 0.000 2.002 15 K HA -0.150 4.280 4.320 0.183 0.000 0.209 15 K C 1.678 178.278 176.600 0.001 0.000 1.048 15 K CA 1.193 57.484 56.287 0.007 0.000 0.930 15 K CB -0.285 32.211 32.500 -0.007 0.000 0.714 15 K HN 0.182 nan 8.250 nan 0.000 0.438 16 L N -0.385 120.820 121.223 -0.029 0.000 2.395 16 L HA -0.066 4.384 4.340 0.183 0.000 0.218 16 L C 1.856 178.661 176.870 -0.109 0.000 1.130 16 L CA 1.377 56.165 54.840 -0.086 0.000 0.826 16 L CB -0.480 41.492 42.059 -0.146 0.000 0.941 16 L HN 0.163 nan 8.230 nan 0.000 0.451 17 Y N -0.860 119.426 120.300 -0.023 0.000 2.420 17 Y HA -0.046 4.547 4.550 0.071 0.000 0.292 17 Y C 2.550 178.434 175.900 -0.026 0.000 1.119 17 Y CA 0.422 58.507 58.100 -0.025 0.000 1.229 17 Y CB 0.171 38.611 38.460 -0.033 0.000 1.026 17 Y HN 0.038 nan 8.280 nan 0.000 0.554 18 R N 0.129 120.700 120.500 0.119 0.000 2.055 18 R HA -0.112 4.338 4.340 0.183 0.000 0.226 18 R C 1.913 178.234 176.300 0.035 0.000 1.135 18 R CA 1.515 57.651 56.100 0.060 0.000 0.959 18 R CB -0.193 30.126 30.300 0.032 0.000 0.854 18 R HN 0.382 nan 8.270 nan 0.000 0.431 19 E N 0.369 120.579 120.200 0.017 0.000 2.204 19 E HA -0.162 4.298 4.350 0.183 0.000 0.195 19 E C 1.813 178.415 176.600 0.004 0.000 0.990 19 E CA 1.088 57.489 56.400 0.002 0.000 0.821 19 E CB 0.000 29.694 29.700 -0.011 0.000 0.750 19 E HN 0.349 nan 8.360 nan 0.000 0.477 20 A N 0.699 123.524 122.820 0.009 0.000 1.975 20 A HA -0.076 4.354 4.320 0.183 0.000 0.215 20 A C 2.201 179.808 177.584 0.039 0.000 1.170 20 A CA 1.202 53.246 52.037 0.012 0.000 0.656 20 A CB -0.202 18.793 19.000 -0.009 0.000 0.821 20 A HN 0.188 nan 8.150 nan 0.000 0.449 21 S N -0.422 115.314 115.700 0.060 0.000 2.371 21 S HA -0.178 4.402 4.470 0.183 0.000 0.224 21 S C 1.978 176.593 174.600 0.025 0.000 1.029 21 S CA 1.489 59.719 58.200 0.050 0.000 0.978 21 S CB -0.336 62.894 63.200 0.050 0.000 0.833 21 S HN 0.656 nan 8.310 nan 0.000 0.466 22 E N 0.620 120.832 120.200 0.019 0.000 2.033 22 E HA -0.241 4.219 4.350 0.183 0.000 0.199 22 E C 2.184 178.789 176.600 0.008 0.000 1.011 22 E CA 1.345 57.751 56.400 0.010 0.000 0.815 22 E CB -0.100 29.604 29.700 0.007 0.000 0.755 22 E HN 0.524 nan 8.360 nan 0.000 0.451 23 R N -0.034 120.471 120.500 0.008 0.000 2.094 23 R HA -0.045 4.405 4.340 0.183 0.000 0.214 23 R C 2.546 178.851 176.300 0.008 0.000 1.174 23 R CA 1.097 57.200 56.100 0.005 0.000 0.919 23 R CB -0.940 29.361 30.300 0.002 0.000 0.795 23 R HN 0.044 nan 8.270 nan 0.000 0.465 24 V N 0.399 120.319 119.914 0.010 0.000 2.242 24 V HA -0.294 3.936 4.120 0.183 0.000 0.257 24 V C 1.522 177.624 176.094 0.013 0.000 1.073 24 V CA 2.342 64.650 62.300 0.013 0.000 1.058 24 V CB -1.238 30.597 31.823 0.020 0.000 0.664 24 V HN 0.959 nan 8.190 nan 0.000 0.451 25 G N 0.224 109.033 108.800 0.016 0.000 2.182 25 G HA2 -0.227 3.843 3.960 0.183 0.000 0.248 25 G HA3 -0.227 3.843 3.960 0.183 0.000 0.248 25 G C -0.140 174.767 174.900 0.011 0.000 1.042 25 G CA 0.318 45.425 45.100 0.012 0.000 0.775 25 G HN 0.577 nan 8.290 nan 0.000 0.501 26 D N -0.030 120.380 120.400 0.018 0.000 2.359 26 D HA 0.428 5.178 4.640 0.183 0.000 0.230 26 D C -0.522 175.784 176.300 0.009 0.000 1.118 26 D CA -2.074 51.935 54.000 0.015 0.000 0.844 26 D CB 1.394 42.209 40.800 0.024 0.000 1.059 26 D HN 0.067 nan 8.370 nan 0.000 0.493 27 P HA -0.188 nan 4.420 nan 0.000 0.217 27 P C 1.512 178.801 177.300 -0.019 0.000 1.148 27 P CA 0.479 63.574 63.100 -0.010 0.000 0.834 27 P CB 0.405 32.099 31.700 -0.010 0.000 0.783 28 V N -1.039 118.867 119.914 -0.014 0.000 2.594 28 V HA -0.188 4.042 4.120 0.183 0.000 0.253 28 V C 1.992 178.060 176.094 -0.043 0.000 1.069 28 V CA 1.444 63.729 62.300 -0.025 0.000 1.082 28 V CB -1.001 30.817 31.823 -0.009 0.000 0.680 28 V HN -0.016 nan 8.190 nan 0.000 0.469 29 L N 0.469 121.685 121.223 -0.013 0.000 2.093 29 L HA 0.020 4.470 4.340 0.183 0.000 0.208 29 L C 2.553 179.375 176.870 -0.080 0.000 1.085 29 L CA 2.298 57.139 54.840 0.002 0.000 0.755 29 L CB -1.146 40.961 42.059 0.081 0.000 0.904 29 L HN 0.369 nan 8.230 nan 0.000 0.435 30 A N -1.408 121.376 122.820 -0.061 0.000 1.970 30 A HA -0.179 4.251 4.320 0.183 0.000 0.216 30 A C 2.404 179.915 177.584 -0.122 0.000 1.170 30 A CA 1.348 53.337 52.037 -0.080 0.000 0.645 30 A CB -0.374 18.597 19.000 -0.049 0.000 0.816 30 A HN 0.367 nan 8.150 nan 0.000 0.447 31 K N 0.014 120.345 120.400 -0.115 0.000 2.057 31 K HA -0.035 4.395 4.320 0.183 0.000 0.206 31 K C 1.688 178.173 176.600 -0.191 0.000 1.050 31 K CA 1.407 57.620 56.287 -0.123 0.000 0.935 31 K CB -0.277 32.173 32.500 -0.084 0.000 0.715 31 K HN 0.501 nan 8.250 nan 0.000 0.439 32 I N 1.278 121.691 120.570 -0.261 0.000 2.454 32 I HA -0.260 4.020 4.170 0.183 0.000 0.254 32 I C 2.311 178.126 176.117 -0.504 0.000 1.156 32 I CA 0.762 61.819 61.300 -0.405 0.000 1.433 32 I CB -0.117 37.511 38.000 -0.621 0.000 1.082 32 I HN 0.247 nan 8.210 nan 0.000 0.432 33 L N 0.555 121.516 121.223 -0.437 0.000 2.109 33 L HA -0.166 4.284 4.340 0.183 0.000 0.207 33 L C 2.513 179.229 176.870 -0.256 0.000 1.086 33 L CA 1.285 55.926 54.840 -0.332 0.000 0.760 33 L CB -0.150 41.787 42.059 -0.202 0.000 0.910 33 L HN 0.247 nan 8.230 nan 0.000 0.437 34 E N -0.207 119.858 120.200 -0.225 0.000 2.204 34 E HA -0.241 4.219 4.350 0.183 0.000 0.194 34 E C 1.370 177.798 176.600 -0.286 0.000 0.989 34 E CA 1.373 57.649 56.400 -0.206 0.000 0.824 34 E CB 0.218 29.826 29.700 -0.154 0.000 0.756 34 E HN 0.518 nan 8.360 nan 0.000 0.477 35 D N 0.492 120.686 120.400 -0.343 0.000 2.085 35 D HA -0.147 4.603 4.640 0.183 0.000 0.199 35 D C 1.774 177.617 176.300 -0.761 0.000 0.981 35 D CA 0.932 54.621 54.000 -0.518 0.000 0.834 35 D CB -0.189 40.343 40.800 -0.446 0.000 0.992 35 D HN 0.112 nan 8.370 nan 0.000 0.457 36 E N 0.998 120.867 120.200 -0.552 0.000 2.187 36 E HA -0.236 4.224 4.350 0.183 0.000 0.199 36 E C 1.921 178.339 176.600 -0.304 0.000 1.004 36 E CA 0.948 57.137 56.400 -0.352 0.000 0.813 36 E CB -0.309 29.296 29.700 -0.158 0.000 0.736 36 E HN 0.547 nan 8.360 nan 0.000 0.468 37 E N 0.753 120.762 120.200 -0.318 0.000 2.051 37 E HA -0.151 4.309 4.350 0.183 0.000 0.192 37 E C 2.084 178.469 176.600 -0.358 0.000 0.991 37 E CA 1.047 57.285 56.400 -0.270 0.000 0.799 37 E CB -0.085 29.479 29.700 -0.227 0.000 0.748 37 E HN 0.207 nan 8.360 nan 0.000 0.449 38 K N -0.143 119.934 120.400 -0.538 0.000 2.211 38 K HA -0.101 4.329 4.320 0.183 0.000 0.203 38 K C 1.946 177.956 176.600 -0.982 0.000 1.050 38 K CA 0.935 56.693 56.287 -0.882 0.000 0.945 38 K CB -0.141 31.684 32.500 -1.124 0.000 0.732 38 K HN 0.339 nan 8.250 nan 0.000 0.451 39 H N 0.461 119.192 119.070 -0.566 0.000 2.387 39 H HA -0.069 4.544 4.556 0.095 0.000 0.299 39 H C 2.066 177.323 175.328 -0.118 0.000 1.090 39 H CA 0.701 56.621 56.048 -0.214 0.000 1.332 39 H CB 0.155 29.873 29.762 -0.073 0.000 1.386 39 H HN 0.056 nan 8.280 nan 0.000 0.516 40 I N 1.283 121.820 120.570 -0.055 0.000 2.179 40 I HA -0.228 4.052 4.170 0.183 0.000 0.242 40 I C 2.039 178.171 176.117 0.024 0.000 1.088 40 I CA 1.481 62.756 61.300 -0.040 0.000 1.357 40 I CB -0.907 37.013 38.000 -0.133 0.000 1.051 40 I HN 0.397 nan 8.210 nan 0.000 0.409 41 E N -0.008 120.128 120.200 -0.106 0.000 2.051 41 E HA -0.229 4.231 4.350 0.183 0.000 0.192 41 E C 2.188 178.859 176.600 0.117 0.000 0.991 41 E CA 1.387 57.757 56.400 -0.051 0.000 0.799 41 E CB -0.190 29.395 29.700 -0.191 0.000 0.748 41 E HN 0.456 nan 8.360 nan 0.000 0.449 42 W N 0.913 122.264 121.300 0.084 0.000 2.363 42 W HA -0.072 4.696 4.660 0.179 0.000 0.296 42 W C 2.023 178.587 176.519 0.075 0.000 1.212 42 W CA 0.505 57.893 57.345 0.072 0.000 1.260 42 W CB -1.024 28.480 29.460 0.074 0.000 1.131 42 W HN 0.132 nan 8.180 nan 0.000 0.530 43 L N 0.039 121.441 121.223 0.297 0.000 2.079 43 L HA -0.199 4.251 4.340 0.183 0.000 0.210 43 L C 1.901 178.891 176.870 0.199 0.000 1.081 43 L CA 1.381 56.360 54.840 0.232 0.000 0.752 43 L CB -0.731 41.479 42.059 0.253 0.000 0.896 43 L HN -0.131 nan 8.230 nan 0.000 0.433 44 E N -0.577 119.742 120.200 0.199 0.000 2.520 44 E HA -0.094 4.366 4.350 0.183 0.000 0.201 44 E C 0.498 177.166 176.600 0.114 0.000 1.122 44 E CA 0.517 57.004 56.400 0.144 0.000 0.896 44 E CB 0.010 29.794 29.700 0.140 0.000 0.891 44 E HN 0.262 nan 8.360 nan 0.000 0.533 45 T N -0.719 113.911 114.554 0.127 0.000 3.339 45 T HA 0.335 4.795 4.350 0.183 0.000 0.292 45 T C 0.306 175.049 174.700 0.072 0.000 1.012 45 T CA -0.272 61.887 62.100 0.097 0.000 0.937 45 T CB 0.208 69.146 68.868 0.116 0.000 1.164 45 T HN -0.018 nan 8.240 nan 0.000 0.509 46 I N 0.000 120.611 120.570 0.068 0.000 2.984 46 I HA 0.000 4.280 4.170 0.183 0.000 0.288 46 I CA 0.000 61.331 61.300 0.052 0.000 1.566 46 I CB 0.000 38.038 38.000 0.063 0.000 1.214 46 I HN 0.000 nan 8.210 nan 0.000 0.494