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 2ein_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.486 118.042 114.554 0.002 0.000 2.863 2 T HA 0.958 5.308 4.350 -0.000 0.000 0.285 2 T C -0.743 173.958 174.700 0.002 0.000 1.009 2 T CA -0.247 61.854 62.100 0.002 0.000 0.989 2 T CB 1.939 70.808 68.868 0.002 0.000 1.004 2 T HN 1.005 nan 8.240 nan 0.000 0.455 3 A N 2.576 125.397 122.820 0.002 0.000 2.556 3 A HA 0.752 5.072 4.320 -0.000 0.000 0.294 3 A C -0.620 176.965 177.584 0.002 0.000 1.091 3 A CA -1.194 50.845 52.037 0.002 0.000 0.704 3 A CB 1.333 20.334 19.000 0.003 0.000 1.300 3 A HN 0.885 nan 8.150 nan 0.000 0.406 4 K N 1.147 121.548 120.400 0.002 0.000 2.237 4 K HA 0.430 4.750 4.320 -0.000 0.000 0.270 4 K C -2.289 174.312 176.600 0.002 0.000 1.015 4 K CA -1.144 55.144 56.287 0.002 0.000 0.949 4 K CB -0.051 32.451 32.500 0.002 0.000 0.976 4 K HN 0.457 nan 8.250 nan 0.000 0.472 5 P HA -0.044 nan 4.420 nan 0.000 0.267 5 P C -0.914 176.387 177.300 0.001 0.000 1.200 5 P CA -0.181 62.920 63.100 0.001 0.000 0.772 5 P CB 0.379 32.080 31.700 0.001 0.000 0.855 6 A N 2.765 125.586 122.820 0.002 0.000 2.580 6 A HA -0.095 4.225 4.320 -0.000 0.000 0.244 6 A C 1.376 178.961 177.584 0.002 0.000 1.045 6 A CA 0.380 52.418 52.037 0.002 0.000 0.761 6 A CB -0.213 18.788 19.000 0.002 0.000 0.962 6 A HN 0.560 nan 8.150 nan 0.000 0.512 7 K N 0.860 121.262 120.400 0.002 0.000 2.211 7 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 7 K C 0.592 177.193 176.600 0.002 0.000 1.050 7 K CA 1.701 57.989 56.287 0.002 0.000 0.945 7 K CB -0.015 32.486 32.500 0.002 0.000 0.732 7 K HN 0.915 nan 8.250 nan 0.000 0.451 8 T N -0.395 114.160 114.554 0.002 0.000 3.542 8 T HA 0.299 4.649 4.350 -0.000 0.000 0.276 8 T C -2.787 171.914 174.700 0.001 0.000 1.412 8 T CA -1.825 60.276 62.100 0.002 0.000 1.664 8 T CB 0.769 69.639 68.868 0.002 0.000 0.863 8 T HN -0.204 nan 8.240 nan 0.000 0.661 9 P HA 0.064 nan 4.420 nan 0.000 0.261 9 P C -0.179 177.120 177.300 -0.001 0.000 1.158 9 P CA 0.471 63.571 63.100 -0.000 0.000 0.758 9 P CB 0.270 31.970 31.700 -0.001 0.000 0.763 10 T N 2.103 116.656 114.554 -0.001 0.000 2.853 10 T HA 0.302 4.652 4.350 -0.000 0.000 0.317 10 T C 0.368 175.065 174.700 -0.005 0.000 1.059 10 T CA -0.651 61.448 62.100 -0.002 0.000 0.954 10 T CB -0.034 68.833 68.868 -0.001 0.000 0.994 10 T HN 0.412 nan 8.240 nan 0.000 0.479 11 S N 3.743 119.439 115.700 -0.006 0.000 2.579 11 S HA 0.191 4.661 4.470 -0.000 0.000 0.275 11 S C -1.648 172.945 174.600 -0.012 0.000 1.345 11 S CA -1.083 57.113 58.200 -0.008 0.000 1.031 11 S CB 0.716 63.911 63.200 -0.008 0.000 0.892 11 S HN 0.204 nan 8.310 nan 0.000 0.529 12 P HA -0.192 nan 4.420 nan 0.000 0.218 12 P C 1.678 178.965 177.300 -0.022 0.000 1.154 12 P CA 1.285 64.374 63.100 -0.018 0.000 0.872 12 P CB 0.058 31.748 31.700 -0.017 0.000 0.790 13 K N 0.148 120.537 120.400 -0.019 0.000 2.032 13 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 13 K C 1.928 178.516 176.600 -0.021 0.000 1.048 13 K CA 1.750 58.025 56.287 -0.020 0.000 0.927 13 K CB -0.533 31.958 32.500 -0.016 0.000 0.712 13 K HN 0.254 nan 8.250 nan 0.000 0.441 14 E N 0.297 120.487 120.200 -0.016 0.000 2.077 14 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 14 E C 2.238 178.828 176.600 -0.018 0.000 0.989 14 E CA 1.095 57.486 56.400 -0.014 0.000 0.800 14 E CB -0.040 29.655 29.700 -0.008 0.000 0.746 14 E HN 0.416 nan 8.360 nan 0.000 0.452 15 Q N 0.301 120.088 119.800 -0.021 0.000 2.084 15 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 15 Q C 2.295 178.267 176.000 -0.046 0.000 0.978 15 Q CA 1.253 57.040 55.803 -0.027 0.000 0.844 15 Q CB -0.204 28.519 28.738 -0.026 0.000 0.898 15 Q HN 0.234 nan 8.270 nan 0.000 0.426 16 A N 1.095 123.883 122.820 -0.053 0.000 1.908 16 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 16 A C 2.042 179.582 177.584 -0.074 0.000 1.181 16 A CA 1.266 53.258 52.037 -0.075 0.000 0.627 16 A CB -0.688 18.275 19.000 -0.062 0.000 0.818 16 A HN 0.312 nan 8.150 nan 0.000 0.445 17 I N -0.455 120.087 120.570 -0.046 0.000 2.142 17 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 17 I C 2.778 178.878 176.117 -0.027 0.000 1.078 17 I CA 1.146 62.426 61.300 -0.032 0.000 1.343 17 I CB -0.986 37.004 38.000 -0.018 0.000 1.046 17 I HN 0.387 nan 8.210 nan 0.000 0.405 18 G N 1.463 110.251 108.800 -0.020 0.000 2.545 18 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 18 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 18 G C 1.620 176.516 174.900 -0.007 0.000 1.218 18 G CA 0.982 46.082 45.100 -0.001 0.000 0.787 18 G HN 0.229 nan 8.290 nan 0.000 0.571 19 L N 1.263 122.449 121.223 -0.061 0.000 1.997 19 L HA -0.150 4.190 4.340 -0.000 0.000 0.216 19 L C 3.067 179.803 176.870 -0.223 0.000 1.074 19 L CA 2.697 57.443 54.840 -0.156 0.000 0.763 19 L CB -0.991 40.906 42.059 -0.271 0.000 0.890 19 L HN 0.248 nan 8.230 nan 0.000 0.434 20 S N -1.122 114.457 115.700 -0.201 0.000 2.351 20 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 20 S C 1.993 176.599 174.600 0.011 0.000 1.035 20 S CA 1.596 59.713 58.200 -0.138 0.000 1.031 20 S CB -0.736 62.407 63.200 -0.094 0.000 0.928 20 S HN 0.356 nan 8.310 nan 0.000 0.433 21 V N 1.928 121.859 119.914 0.028 0.000 2.317 21 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 21 V C 2.524 178.706 176.094 0.148 0.000 1.065 21 V CA 2.286 64.630 62.300 0.073 0.000 1.049 21 V CB -1.549 30.307 31.823 0.054 0.000 0.651 21 V HN 0.530 nan 8.190 nan 0.000 0.450 22 T N -0.080 114.582 114.554 0.181 0.000 2.595 22 T HA -0.193 4.157 4.350 -0.000 0.000 0.264 22 T C 1.661 176.606 174.700 0.408 0.000 1.058 22 T CA 2.026 64.301 62.100 0.293 0.000 1.166 22 T CB -0.532 68.507 68.868 0.285 0.000 0.863 22 T HN 0.426 nan 8.240 nan 0.000 0.415 23 F N 0.960 120.922 119.950 0.019 0.000 2.154 23 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 23 F C 2.198 178.066 175.800 0.113 0.000 1.087 23 F CA 0.562 58.561 58.000 -0.002 0.000 1.274 23 F CB -0.489 38.489 39.000 -0.036 0.000 1.009 23 F HN 0.102 nan 8.300 nan 0.000 0.485 24 L N -0.335 121.069 121.223 0.301 0.000 2.141 24 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 24 L C 2.562 179.552 176.870 0.199 0.000 1.094 24 L CA 1.308 56.271 54.840 0.205 0.000 0.763 24 L CB -0.817 41.322 42.059 0.133 0.000 0.908 24 L HN 0.144 nan 8.230 nan 0.000 0.437 25 S N -0.600 115.240 115.700 0.234 0.000 2.423 25 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 25 S C 1.717 176.402 174.600 0.143 0.000 1.014 25 S CA 0.803 59.100 58.200 0.163 0.000 0.965 25 S CB -0.515 62.769 63.200 0.140 0.000 0.785 25 S HN 0.231 nan 8.310 nan 0.000 0.495 26 F N 1.810 121.783 119.950 0.037 0.000 2.104 26 F HA 0.332 4.859 4.527 0.000 0.000 0.288 26 F C 2.240 178.058 175.800 0.030 0.000 1.107 26 F CA 0.523 58.530 58.000 0.011 0.000 1.208 26 F CB -0.751 38.222 39.000 -0.046 0.000 1.033 26 F HN 0.076 nan 8.300 nan 0.000 0.478 27 L N -0.273 121.111 121.223 0.269 0.000 2.127 27 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 27 L C 2.249 179.212 176.870 0.154 0.000 1.089 27 L CA 1.014 55.960 54.840 0.177 0.000 0.757 27 L CB -0.814 41.340 42.059 0.157 0.000 0.899 27 L HN 0.227 nan 8.230 nan 0.000 0.434 28 L N -0.512 120.798 121.223 0.146 0.000 2.049 28 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 28 L C 0.092 177.066 176.870 0.174 0.000 1.074 28 L CA 1.142 56.065 54.840 0.137 0.000 0.749 28 L CB -1.797 40.320 42.059 0.096 0.000 0.907 28 L HN 0.182 nan 8.230 nan 0.000 0.439 29 P HA -0.140 nan 4.420 nan 0.000 0.217 29 P C 1.444 178.896 177.300 0.253 0.000 1.150 29 P CA 1.671 64.862 63.100 0.150 0.000 0.832 29 P CB 0.041 31.775 31.700 0.057 0.000 0.787 30 A N -0.060 122.874 122.820 0.191 0.000 1.841 30 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 30 A C 2.535 180.257 177.584 0.230 0.000 1.195 30 A CA 1.979 54.129 52.037 0.190 0.000 0.611 30 A CB -1.952 17.131 19.000 0.138 0.000 0.835 30 A HN 0.239 nan 8.150 nan 0.000 0.443 31 G N -1.559 107.366 108.800 0.208 0.000 2.503 31 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 31 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 31 G C 1.363 176.427 174.900 0.273 0.000 1.131 31 G CA 1.293 46.510 45.100 0.194 0.000 0.756 31 G HN 0.654 nan 8.290 nan 0.000 0.572 32 W N 0.835 122.238 121.300 0.171 0.000 2.352 32 W HA -0.100 4.560 4.660 -0.000 0.000 0.322 32 W C 2.683 179.471 176.519 0.448 0.000 1.208 32 W CA 2.078 59.600 57.345 0.295 0.000 1.286 32 W CB -0.685 28.912 29.460 0.228 0.000 1.167 32 W HN 0.032 nan 8.180 nan 0.000 0.469 33 V N 0.851 121.083 119.914 0.530 0.000 2.324 33 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 33 V C 2.263 178.518 176.094 0.268 0.000 1.060 33 V CA 1.795 64.353 62.300 0.429 0.000 1.042 33 V CB -1.243 30.816 31.823 0.394 0.000 0.650 33 V HN 0.165 nan 8.190 nan 0.000 0.450 34 L N -1.290 120.052 121.223 0.199 0.000 2.131 34 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 34 L C 2.177 179.050 176.870 0.005 0.000 1.092 34 L CA 1.793 56.696 54.840 0.106 0.000 0.759 34 L CB -1.105 41.022 42.059 0.112 0.000 0.903 34 L HN 0.494 nan 8.230 nan 0.000 0.435 35 Y N 0.190 120.386 120.300 -0.174 0.000 2.153 35 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 35 Y C 2.012 177.565 175.900 -0.579 0.000 1.127 35 Y CA 1.633 59.507 58.100 -0.376 0.000 1.131 35 Y CB -0.407 37.768 38.460 -0.474 0.000 0.995 35 Y HN 0.346 nan 8.280 nan 0.000 0.505 36 H N 0.517 119.233 119.070 -0.591 0.000 2.669 36 H HA 0.087 4.643 4.556 -0.000 0.000 0.297 36 H C 1.924 176.579 175.328 -1.121 0.000 1.071 36 H CA 0.273 55.752 56.048 -0.949 0.000 1.182 36 H CB -0.379 28.664 29.762 -1.199 0.000 1.343 36 H HN 0.377 nan 8.280 nan 0.000 0.582 37 L N -0.088 120.836 121.223 -0.498 0.000 2.017 37 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 37 L C 1.745 178.484 176.870 -0.218 0.000 1.073 37 L CA 1.762 56.477 54.840 -0.208 0.000 0.745 37 L CB -0.076 41.935 42.059 -0.080 0.000 0.894 37 L HN 0.359 nan 8.230 nan 0.000 0.432 38 D N -0.225 120.013 120.400 -0.270 0.000 2.117 38 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 38 D C 1.723 177.907 176.300 -0.193 0.000 0.987 38 D CA 1.139 55.020 54.000 -0.198 0.000 0.829 38 D CB 0.029 40.700 40.800 -0.214 0.000 0.961 38 D HN 0.281 nan 8.370 nan 0.000 0.460 39 N N -1.201 117.307 118.700 -0.319 0.000 2.364 39 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 39 N C 1.118 176.551 175.510 -0.128 0.000 1.022 39 N CA 0.823 53.716 53.050 -0.261 0.000 0.883 39 N CB -0.146 38.123 38.487 -0.363 0.000 0.965 39 N HN 0.477 nan 8.380 nan 0.000 0.438 40 Y N 0.630 120.896 120.300 -0.056 0.000 2.230 40 Y HA 0.112 4.662 4.550 -0.000 0.000 0.294 40 Y C 2.056 177.938 175.900 -0.029 0.000 1.120 40 Y CA 0.079 58.157 58.100 -0.038 0.000 1.129 40 Y CB 0.072 38.511 38.460 -0.035 0.000 1.040 40 Y HN -0.117 nan 8.280 nan 0.000 0.519 41 K N 0.571 121.046 120.400 0.125 0.000 2.034 41 K HA -0.220 4.100 4.320 -0.000 0.000 0.214 41 K C 0.750 177.373 176.600 0.038 0.000 1.051 41 K CA 1.539 57.862 56.287 0.061 0.000 0.931 41 K CB -0.118 32.395 32.500 0.021 0.000 0.715 41 K HN -0.144 nan 8.250 nan 0.000 0.446 42 K N 0.937 121.349 120.400 0.021 0.000 2.540 42 K HA 0.273 4.593 4.320 -0.000 0.000 0.218 42 K C -1.543 175.066 176.600 0.015 0.000 1.017 42 K CA -0.196 56.099 56.287 0.012 0.000 1.029 42 K CB 1.284 33.781 32.500 -0.004 0.000 1.348 42 K HN -0.023 nan 8.250 nan 0.000 0.508 43 S N 0.000 115.720 115.700 0.033 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.223 58.200 0.038 0.000 1.107 43 S CB 0.000 63.241 63.200 0.068 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517