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 1t08_1_B DATA FIRST_RESID 8 DATA SEQUENCE GKSPEEMYIQ QKVRVLLMLR KMGSNLTASE EEFLRTYAGV VNSQLS 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.905 174.900 0.008 0.000 0.946 8 G CA 0.000 45.103 45.100 0.006 0.000 0.502 9 K N 0.627 121.033 120.400 0.010 0.000 2.440 9 K HA 0.477 4.797 4.320 -0.000 0.000 0.206 9 K C 0.701 177.308 176.600 0.011 0.000 1.025 9 K CA 0.192 56.485 56.287 0.010 0.000 1.135 9 K CB 0.876 33.382 32.500 0.009 0.000 0.856 9 K HN 0.844 nan 8.250 nan 0.000 0.502 10 S N -2.995 112.714 115.700 0.014 0.000 2.611 10 S HA 0.337 4.807 4.470 -0.000 0.000 0.270 10 S C -2.650 171.964 174.600 0.023 0.000 1.131 10 S CA -1.142 57.068 58.200 0.015 0.000 0.826 10 S CB 1.343 64.552 63.200 0.014 0.000 1.095 10 S HN -0.228 nan 8.310 nan 0.000 0.461 11 P HA -0.075 nan 4.420 nan 0.000 0.216 11 P C 1.436 178.770 177.300 0.057 0.000 1.150 11 P CA 1.530 64.652 63.100 0.036 0.000 0.837 11 P CB 0.097 31.808 31.700 0.019 0.000 0.786 12 E N 0.447 120.666 120.200 0.032 0.000 2.051 12 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 12 E C 1.742 178.383 176.600 0.069 0.000 0.991 12 E CA 1.210 57.632 56.400 0.037 0.000 0.799 12 E CB -0.332 29.374 29.700 0.010 0.000 0.748 12 E HN 0.264 nan 8.360 nan 0.000 0.449 13 E N -0.308 119.914 120.200 0.037 0.000 2.204 13 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 13 E C 1.966 178.580 176.600 0.022 0.000 0.989 13 E CA 0.908 57.316 56.400 0.013 0.000 0.824 13 E CB -0.038 29.666 29.700 0.007 0.000 0.756 13 E HN 0.271 nan 8.360 nan 0.000 0.477 14 M N -0.242 119.386 119.600 0.048 0.000 2.132 14 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 14 M C 1.966 178.302 176.300 0.059 0.000 1.065 14 M CA 1.372 56.697 55.300 0.042 0.000 1.122 14 M CB -0.442 32.185 32.600 0.045 0.000 1.365 14 M HN 0.137 nan 8.290 nan 0.000 0.411 15 Y N 0.262 120.548 120.300 -0.023 0.000 2.097 15 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 15 Y C 1.965 177.856 175.900 -0.015 0.000 1.152 15 Y CA 2.155 60.243 58.100 -0.020 0.000 1.136 15 Y CB -0.365 38.087 38.460 -0.014 0.000 0.975 15 Y HN 0.197 nan 8.280 nan 0.000 0.498 16 I N 0.005 120.664 120.570 0.149 0.000 2.208 16 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 16 I C 2.459 178.561 176.117 -0.025 0.000 1.097 16 I CA 1.879 63.207 61.300 0.046 0.000 1.363 16 I CB -0.464 37.389 38.000 -0.246 0.000 1.051 16 I HN 0.305 nan 8.210 nan 0.000 0.413 17 Q N 0.829 120.601 119.800 -0.047 0.000 2.119 17 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 17 Q C 2.132 178.108 176.000 -0.040 0.000 0.972 17 Q CA 1.653 57.436 55.803 -0.035 0.000 0.847 17 Q CB -0.013 28.710 28.738 -0.026 0.000 0.903 17 Q HN 0.498 nan 8.270 nan 0.000 0.433 18 Q N -0.483 119.267 119.800 -0.083 0.000 2.187 18 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 18 Q C 1.860 177.766 176.000 -0.156 0.000 0.957 18 Q CA 1.120 56.856 55.803 -0.111 0.000 0.857 18 Q CB -0.057 28.604 28.738 -0.129 0.000 0.929 18 Q HN 0.247 nan 8.270 nan 0.000 0.453 19 K N 0.597 120.853 120.400 -0.240 0.000 2.057 19 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 19 K C 1.938 178.476 176.600 -0.103 0.000 1.049 19 K CA 0.948 57.053 56.287 -0.303 0.000 0.931 19 K CB 0.083 32.259 32.500 -0.540 0.000 0.714 19 K HN 0.001 nan 8.250 nan 0.000 0.440 20 V N 1.354 121.311 119.914 0.072 0.000 2.295 20 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 20 V C 2.545 178.668 176.094 0.049 0.000 1.049 20 V CA 2.123 64.515 62.300 0.153 0.000 1.024 20 V CB -0.547 31.369 31.823 0.155 0.000 0.648 20 V HN 0.419 nan 8.190 nan 0.000 0.447 21 R N -0.248 120.256 120.500 0.006 0.000 2.091 21 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 21 R C 2.183 178.469 176.300 -0.023 0.000 1.136 21 R CA 1.896 57.991 56.100 -0.009 0.000 0.959 21 R CB -0.361 29.926 30.300 -0.021 0.000 0.856 21 R HN 0.380 nan 8.270 nan 0.000 0.437 22 V N 1.284 121.168 119.914 -0.051 0.000 2.307 22 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 22 V C 2.367 178.433 176.094 -0.046 0.000 1.045 22 V CA 1.686 63.950 62.300 -0.061 0.000 1.024 22 V CB -0.351 31.412 31.823 -0.100 0.000 0.651 22 V HN 0.347 nan 8.190 nan 0.000 0.449 23 L N -0.811 120.386 121.223 -0.044 0.000 2.046 23 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 23 L C 2.405 179.279 176.870 0.005 0.000 1.077 23 L CA 1.478 56.306 54.840 -0.020 0.000 0.747 23 L CB -0.545 41.514 42.059 0.001 0.000 0.896 23 L HN 0.305 nan 8.230 nan 0.000 0.432 24 L N -1.149 120.084 121.223 0.016 0.000 2.093 24 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 24 L C 2.603 179.477 176.870 0.006 0.000 1.085 24 L CA 0.970 55.821 54.840 0.019 0.000 0.755 24 L CB -0.325 41.749 42.059 0.024 0.000 0.904 24 L HN 0.336 nan 8.230 nan 0.000 0.435 25 M N -0.341 119.258 119.600 -0.003 0.000 2.175 25 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 25 M C 2.025 178.320 176.300 -0.008 0.000 1.063 25 M CA 1.633 56.929 55.300 -0.007 0.000 1.119 25 M CB -0.373 32.219 32.600 -0.013 0.000 1.377 25 M HN 0.106 nan 8.290 nan 0.000 0.415 26 L N -0.551 120.665 121.223 -0.012 0.000 2.017 26 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 26 L C 2.600 179.466 176.870 -0.005 0.000 1.073 26 L CA 1.859 56.691 54.840 -0.013 0.000 0.745 26 L CB -0.461 41.587 42.059 -0.019 0.000 0.894 26 L HN 0.360 nan 8.230 nan 0.000 0.432 27 R N 0.168 120.668 120.500 0.000 0.000 2.092 27 R HA -0.235 4.105 4.340 -0.000 0.000 0.231 27 R C 2.388 178.690 176.300 0.004 0.000 1.119 27 R CA 1.682 57.785 56.100 0.005 0.000 0.970 27 R CB -0.118 30.189 30.300 0.011 0.000 0.864 27 R HN 0.229 nan 8.270 nan 0.000 0.440 28 K N 0.120 120.521 120.400 0.003 0.000 2.147 28 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 28 K C 1.602 178.201 176.600 -0.000 0.000 1.049 28 K CA 1.510 57.798 56.287 0.002 0.000 0.936 28 K CB 0.041 32.542 32.500 0.002 0.000 0.722 28 K HN 0.232 nan 8.250 nan 0.000 0.446 29 M N -0.443 119.156 119.600 -0.002 0.000 2.659 29 M HA 0.076 4.556 4.480 -0.000 0.000 0.243 29 M C 0.766 177.065 176.300 -0.002 0.000 1.111 29 M CA 0.870 56.168 55.300 -0.003 0.000 1.070 29 M CB 0.657 33.254 32.600 -0.006 0.000 1.525 29 M HN 0.486 nan 8.290 nan 0.000 0.517 30 G N 0.200 108.999 108.800 -0.001 0.000 2.141 30 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.231 30 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.231 30 G C -0.058 174.841 174.900 -0.001 0.000 0.984 30 G CA -0.019 45.080 45.100 -0.000 0.000 0.660 30 G HN 0.440 nan 8.290 nan 0.000 0.525 31 S N 0.465 116.163 115.700 -0.002 0.000 2.565 31 S HA 0.602 5.072 4.470 -0.000 0.000 0.290 31 S C 0.251 174.850 174.600 -0.000 0.000 1.150 31 S CA -0.778 57.421 58.200 -0.002 0.000 1.058 31 S CB 1.119 64.315 63.200 -0.006 0.000 1.032 31 S HN 0.369 nan 8.310 nan 0.000 0.510 32 N N 1.650 120.350 118.700 0.001 0.000 2.525 32 N HA 0.322 5.062 4.740 -0.000 0.000 0.271 32 N C -0.565 174.946 175.510 0.003 0.000 1.194 32 N CA -0.040 53.012 53.050 0.003 0.000 0.964 32 N CB 0.416 38.905 38.487 0.004 0.000 1.126 32 N HN 0.456 nan 8.380 nan 0.000 0.452 33 L N 0.578 121.806 121.223 0.008 0.000 2.375 33 L HA 0.385 4.724 4.340 -0.000 0.000 0.268 33 L C 1.356 178.233 176.870 0.012 0.000 1.058 33 L CA -0.831 54.014 54.840 0.009 0.000 0.803 33 L CB 1.124 43.195 42.059 0.019 0.000 1.212 33 L HN 0.560 nan 8.230 nan 0.000 0.451 34 T N -1.946 112.615 114.554 0.011 0.000 2.816 34 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 34 T C 1.084 175.801 174.700 0.028 0.000 0.993 34 T CA -0.096 62.014 62.100 0.015 0.000 0.994 34 T CB 1.478 70.352 68.868 0.010 0.000 1.025 34 T HN 0.639 nan 8.240 nan 0.000 0.529 35 A N 1.114 123.951 122.820 0.028 0.000 1.877 35 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 35 A C 2.621 180.236 177.584 0.052 0.000 1.186 35 A CA 1.999 54.056 52.037 0.035 0.000 0.620 35 A CB -1.536 17.481 19.000 0.027 0.000 0.822 35 A HN 0.841 nan 8.150 nan 0.000 0.443 36 S N -0.072 115.660 115.700 0.053 0.000 2.370 36 S HA -0.201 4.268 4.470 -0.000 0.000 0.226 36 S C 1.798 176.471 174.600 0.121 0.000 1.033 36 S CA 1.691 59.939 58.200 0.079 0.000 1.011 36 S CB -0.358 62.879 63.200 0.062 0.000 0.852 36 S HN 0.727 nan 8.310 nan 0.000 0.457 37 E N 0.567 120.816 120.200 0.083 0.000 2.106 37 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 37 E C 2.121 178.820 176.600 0.165 0.000 0.984 37 E CA 0.854 57.313 56.400 0.099 0.000 0.806 37 E CB -0.076 29.637 29.700 0.021 0.000 0.750 37 E HN 0.356 nan 8.360 nan 0.000 0.458 38 E N 1.165 121.430 120.200 0.109 0.000 2.051 38 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 38 E C 1.863 178.525 176.600 0.103 0.000 0.991 38 E CA 1.245 57.701 56.400 0.093 0.000 0.799 38 E CB 0.038 29.772 29.700 0.057 0.000 0.748 38 E HN 0.249 nan 8.360 nan 0.000 0.449 39 E N -0.995 119.268 120.200 0.105 0.000 2.072 39 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 39 E C 1.914 178.575 176.600 0.101 0.000 0.985 39 E CA 0.935 57.382 56.400 0.078 0.000 0.801 39 E CB -0.288 29.453 29.700 0.068 0.000 0.750 39 E HN 0.338 nan 8.360 nan 0.000 0.452 40 F N 0.807 120.786 119.950 0.048 0.000 2.126 40 F HA -0.215 4.312 4.527 0.000 0.000 0.299 40 F C 1.879 177.762 175.800 0.137 0.000 1.096 40 F CA 1.035 59.104 58.000 0.114 0.000 1.255 40 F CB -0.147 38.944 39.000 0.152 0.000 0.997 40 F HN 0.102 nan 8.300 nan 0.000 0.479 41 L N 0.537 121.935 121.223 0.292 0.000 2.191 41 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 41 L C 2.414 179.300 176.870 0.027 0.000 1.103 41 L CA 1.483 56.430 54.840 0.178 0.000 0.769 41 L CB -0.897 41.266 42.059 0.174 0.000 0.908 41 L HN 0.102 nan 8.230 nan 0.000 0.438 42 R N -1.708 118.784 120.500 -0.014 0.000 2.055 42 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 42 R C 2.048 178.250 176.300 -0.163 0.000 1.135 42 R CA 1.593 57.656 56.100 -0.061 0.000 0.959 42 R CB -0.792 29.481 30.300 -0.044 0.000 0.854 42 R HN 0.259 nan 8.270 nan 0.000 0.431 43 T N 0.353 114.740 114.554 -0.279 0.000 2.721 43 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 43 T C 0.651 174.913 174.700 -0.730 0.000 1.038 43 T CA 1.524 63.302 62.100 -0.538 0.000 1.145 43 T CB -0.221 68.187 68.868 -0.766 0.000 0.858 43 T HN 0.317 nan 8.240 nan 0.000 0.459 44 Y N 0.023 120.153 120.300 -0.283 0.000 2.781 44 Y HA 0.607 5.157 4.550 -0.000 0.000 0.326 44 Y C 1.615 177.434 175.900 -0.134 0.000 1.019 44 Y CA -0.765 57.188 58.100 -0.245 0.000 1.372 44 Y CB -0.181 38.039 38.460 -0.399 0.000 1.260 44 Y HN 0.118 nan 8.280 nan 0.000 0.546 45 A N 0.322 123.125 122.820 -0.028 0.000 1.940 45 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 45 A C 2.454 180.049 177.584 0.019 0.000 1.176 45 A CA 1.998 54.034 52.037 -0.001 0.000 0.631 45 A CB -1.018 17.968 19.000 -0.023 0.000 0.814 45 A HN 0.673 nan 8.150 nan 0.000 0.446 46 G N -0.233 108.580 108.800 0.021 0.000 2.514 46 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 46 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 46 G C 1.536 176.459 174.900 0.038 0.000 1.198 46 G CA 1.537 46.654 45.100 0.028 0.000 0.780 46 G HN 0.364 nan 8.290 nan 0.000 0.565 47 V N 0.544 120.494 119.914 0.059 0.000 2.332 47 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 47 V C 3.048 179.167 176.094 0.041 0.000 1.055 47 V CA 1.630 63.956 62.300 0.043 0.000 1.038 47 V CB -0.705 31.138 31.823 0.034 0.000 0.651 47 V HN 0.250 nan 8.190 nan 0.000 0.450 48 V N 0.696 120.642 119.914 0.053 0.000 2.231 48 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 48 V C 2.323 178.436 176.094 0.032 0.000 1.054 48 V CA 2.645 64.974 62.300 0.048 0.000 1.015 48 V CB -1.014 30.840 31.823 0.051 0.000 0.638 48 V HN 0.566 nan 8.190 nan 0.000 0.444 49 N N 0.071 118.787 118.700 0.025 0.000 2.149 49 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 49 N C 1.990 177.509 175.510 0.016 0.000 1.019 49 N CA 1.592 54.653 53.050 0.018 0.000 0.857 49 N CB -0.471 38.024 38.487 0.013 0.000 0.997 49 N HN 0.448 nan 8.380 nan 0.000 0.426 50 S N 1.185 116.896 115.700 0.017 0.000 2.404 50 S HA -0.219 4.251 4.470 -0.000 0.000 0.216 50 S C 1.820 176.427 174.600 0.012 0.000 1.039 50 S CA 1.523 59.731 58.200 0.013 0.000 1.062 50 S CB -0.643 62.565 63.200 0.014 0.000 1.046 50 S HN 0.612 nan 8.310 nan 0.000 0.415 51 Q N 0.527 120.335 119.800 0.013 0.000 2.439 51 Q HA -0.002 4.338 4.340 -0.000 0.000 0.211 51 Q C 1.800 177.806 176.000 0.011 0.000 0.978 51 Q CA 0.884 56.693 55.803 0.010 0.000 0.897 51 Q CB -0.337 28.407 28.738 0.010 0.000 0.956 51 Q HN 0.392 nan 8.270 nan 0.000 0.483 52 L N 0.071 121.302 121.223 0.014 0.000 2.509 52 L HA 0.230 4.570 4.340 -0.000 0.000 0.222 52 L C 0.620 177.496 176.870 0.010 0.000 1.123 52 L CA 0.427 55.275 54.840 0.013 0.000 0.856 52 L CB 0.633 42.702 42.059 0.017 0.000 0.985 52 L HN 0.178 nan 8.230 nan 0.000 0.456 53 S N 0.000 115.705 115.700 0.009 0.000 2.498 53 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 53 S CA 0.000 58.204 58.200 0.007 0.000 1.107 53 S CB 0.000 63.204 63.200 0.007 0.000 0.593 53 S HN 0.000 nan 8.310 nan 0.000 0.517