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 2v47_1_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.600 176.600 0.000 0.000 1.382 12 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 12 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 13 A N 1.578 124.398 122.820 0.000 0.000 2.147 13 A HA 0.013 4.333 4.320 -0.000 0.000 0.211 13 A C 2.055 179.640 177.584 0.001 0.000 1.160 13 A CA 0.728 52.765 52.037 0.000 0.000 0.781 13 A CB -0.270 18.731 19.000 0.000 0.000 0.842 13 A HN 0.238 nan 8.150 nan 0.000 0.475 14 R N 1.593 122.093 120.500 0.000 0.000 2.113 14 R HA -0.241 4.099 4.340 -0.000 0.000 0.244 14 R C 1.673 177.974 176.300 0.001 0.000 1.142 14 R CA 2.149 58.249 56.100 0.001 0.000 0.953 14 R CB -1.292 29.009 30.300 0.001 0.000 0.860 14 R HN 0.498 nan 8.270 nan 0.000 0.438 15 K N 0.354 120.755 120.400 0.001 0.000 2.184 15 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 15 K C 2.094 178.695 176.600 0.001 0.000 1.048 15 K CA 1.876 58.164 56.287 0.001 0.000 0.931 15 K CB -0.144 32.357 32.500 0.001 0.000 0.718 15 K HN 0.147 nan 8.250 nan 0.000 0.465 16 L N 0.980 122.204 121.223 0.001 0.000 1.944 16 L HA -0.261 4.079 4.340 -0.000 0.000 0.218 16 L C 2.440 179.311 176.870 0.001 0.000 1.075 16 L CA 2.319 57.160 54.840 0.001 0.000 0.767 16 L CB -1.048 41.011 42.059 0.001 0.000 0.890 16 L HN 0.275 nan 8.230 nan 0.000 0.434 17 S N -0.219 115.483 115.700 0.002 0.000 2.389 17 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 17 S C -0.221 174.381 174.600 0.003 0.000 1.048 17 S CA 1.797 59.998 58.200 0.003 0.000 1.117 17 S CB -2.153 61.049 63.200 0.003 0.000 1.020 17 S HN 0.308 nan 8.310 nan 0.000 0.430 18 P HA -0.132 nan 4.420 nan 0.000 0.216 18 P C 1.777 179.079 177.300 0.003 0.000 1.167 18 P CA 1.267 64.370 63.100 0.004 0.000 0.914 18 P CB -0.348 31.355 31.700 0.004 0.000 0.793 19 V N 0.084 119.999 119.914 0.002 0.000 2.250 19 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 19 V C 2.249 178.343 176.094 -0.000 0.000 1.060 19 V CA 2.232 64.532 62.300 0.000 0.000 1.030 19 V CB -1.475 30.348 31.823 -0.000 0.000 0.643 19 V HN 0.228 nan 8.190 nan 0.000 0.445 20 E N 0.362 120.562 120.200 0.000 0.000 2.007 20 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 20 E C 2.183 178.783 176.600 0.001 0.000 0.999 20 E CA 1.394 57.794 56.400 0.000 0.000 0.811 20 E CB -0.396 29.305 29.700 0.001 0.000 0.762 20 E HN 0.466 nan 8.360 nan 0.000 0.450 21 L N 1.147 122.372 121.223 0.003 0.000 2.456 21 L HA -0.228 4.112 4.340 -0.000 0.000 0.225 21 L C 2.300 179.172 176.870 0.004 0.000 1.142 21 L CA 0.749 55.593 54.840 0.005 0.000 0.796 21 L CB -0.345 41.719 42.059 0.008 0.000 0.920 21 L HN 0.137 nan 8.230 nan 0.000 0.446 22 E N 0.382 120.582 120.200 0.001 0.000 2.076 22 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 22 E C 2.109 178.705 176.600 -0.007 0.000 0.979 22 E CA 0.822 57.221 56.400 -0.002 0.000 0.807 22 E CB 0.044 29.743 29.700 -0.002 0.000 0.761 22 E HN 0.217 nan 8.360 nan 0.000 0.454 23 K N -0.260 120.136 120.400 -0.007 0.000 2.218 23 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 23 K C 1.743 178.335 176.600 -0.014 0.000 1.046 23 K CA 0.891 57.171 56.287 -0.011 0.000 0.933 23 K CB -0.044 32.452 32.500 -0.007 0.000 0.728 23 K HN 0.077 nan 8.250 nan 0.000 0.454 24 L N -0.011 121.207 121.223 -0.008 0.000 2.062 24 L HA -0.072 4.268 4.340 -0.000 0.000 0.202 24 L C 2.082 178.942 176.870 -0.017 0.000 1.079 24 L CA 1.274 56.109 54.840 -0.008 0.000 0.755 24 L CB -0.947 41.114 42.059 0.004 0.000 0.913 24 L HN 0.049 nan 8.230 nan 0.000 0.445 25 V N -0.295 119.614 119.914 -0.008 0.000 2.511 25 V HA -0.380 3.740 4.120 -0.000 0.000 0.257 25 V C 2.775 178.850 176.094 -0.032 0.000 1.088 25 V CA 1.968 64.261 62.300 -0.012 0.000 1.098 25 V CB -0.370 31.453 31.823 -0.001 0.000 0.674 25 V HN 0.513 nan 8.190 nan 0.000 0.470 26 R N 0.215 120.695 120.500 -0.034 0.000 2.052 26 R HA 0.002 4.342 4.340 -0.000 0.000 0.224 26 R C 2.276 178.534 176.300 -0.069 0.000 1.165 26 R CA 1.867 57.941 56.100 -0.044 0.000 0.939 26 R CB -1.128 29.153 30.300 -0.033 0.000 0.834 26 R HN 0.592 nan 8.270 nan 0.000 0.435 27 E N 0.334 120.495 120.200 -0.065 0.000 2.187 27 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 27 E C 0.782 177.293 176.600 -0.147 0.000 1.004 27 E CA 1.272 57.621 56.400 -0.085 0.000 0.813 27 E CB 0.004 29.669 29.700 -0.059 0.000 0.736 27 E HN -0.078 nan 8.360 nan 0.000 0.468 28 K N 0.023 120.341 120.400 -0.137 0.000 2.699 28 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 28 K C 0.561 176.996 176.600 -0.275 0.000 1.008 28 K CA 0.495 56.655 56.287 -0.212 0.000 1.100 28 K CB 0.096 32.543 32.500 -0.088 0.000 0.878 28 K HN 0.098 nan 8.250 nan 0.000 0.496 29 K N -0.916 119.345 120.400 -0.233 0.000 2.537 29 K HA 0.097 4.417 4.320 -0.000 0.000 0.216 29 K C 1.534 178.024 176.600 -0.184 0.000 1.349 29 K CA -0.273 55.901 56.287 -0.188 0.000 0.841 29 K CB 0.061 32.500 32.500 -0.102 0.000 1.659 29 K HN -0.063 nan 8.250 nan 0.000 0.435 30 R N 2.009 122.427 120.500 -0.136 0.000 2.105 30 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 30 R C 1.786 178.003 176.300 -0.138 0.000 1.135 30 R CA 1.791 57.829 56.100 -0.104 0.000 0.967 30 R CB -0.638 29.618 30.300 -0.073 0.000 0.861 30 R HN 0.253 nan 8.270 nan 0.000 0.442 31 E N 1.632 121.704 120.200 -0.213 0.000 2.150 31 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 31 E C 1.974 178.318 176.600 -0.428 0.000 0.985 31 E CA 1.076 57.319 56.400 -0.262 0.000 0.814 31 E CB -0.117 29.401 29.700 -0.303 0.000 0.752 31 E HN 0.424 nan 8.360 nan 0.000 0.466 32 L N -1.202 119.658 121.223 -0.604 0.000 2.130 32 L HA 0.210 4.550 4.340 -0.000 0.000 0.200 32 L C 2.049 178.874 176.870 -0.076 0.000 1.075 32 L CA 1.351 55.850 54.840 -0.568 0.000 0.768 32 L CB -0.896 40.826 42.059 -0.562 0.000 0.933 32 L HN 0.008 nan 8.230 nan 0.000 0.451 33 M N 0.940 120.487 119.600 -0.087 0.000 2.530 33 M HA -0.051 4.429 4.480 -0.000 0.000 0.261 33 M C 0.515 176.815 176.300 0.000 0.000 1.067 33 M CA 0.988 56.274 55.300 -0.023 0.000 1.071 33 M CB -0.958 31.620 32.600 -0.036 0.000 1.405 33 M HN 0.684 nan 8.290 nan 0.000 0.478 34 E N -0.595 119.604 120.200 -0.002 0.000 2.207 34 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 34 E C -0.862 175.771 176.600 0.056 0.000 0.927 34 E CA -0.644 55.766 56.400 0.018 0.000 0.799 34 E CB 0.953 30.655 29.700 0.002 0.000 1.172 34 E HN 0.149 nan 8.360 nan 0.000 0.404 35 L N 3.087 124.341 121.223 0.051 0.000 2.505 35 L HA 0.154 4.494 4.340 -0.000 0.000 0.275 35 L C 0.442 177.354 176.870 0.068 0.000 1.264 35 L CA 0.449 55.327 54.840 0.062 0.000 1.148 35 L CB -0.761 41.322 42.059 0.039 0.000 1.377 35 L HN 0.644 nan 8.230 nan 0.000 0.442 36 R N 3.245 123.812 120.500 0.112 0.000 2.524 36 R HA 0.149 4.489 4.340 -0.000 0.000 0.163 36 R C -1.566 174.870 176.300 0.225 0.000 1.269 36 R CA -0.427 55.741 56.100 0.113 0.000 0.847 36 R CB 0.193 30.535 30.300 0.071 0.000 1.381 36 R HN 0.276 nan 8.270 nan 0.000 0.552 37 F N 1.132 121.082 119.950 -0.000 0.000 3.543 37 F HA 0.207 4.734 4.527 -0.000 0.000 0.381 37 F C -0.178 175.622 175.800 0.000 0.000 1.203 37 F CA -0.369 57.631 58.000 0.000 0.000 1.397 37 F CB 1.016 40.016 39.000 -0.000 0.000 1.902 37 F HN 0.180 nan 8.300 nan 0.000 0.767 38 Q N 3.730 123.359 119.800 -0.285 0.000 2.063 38 Q HA 0.195 4.535 4.340 -0.000 0.000 0.194 38 Q C 2.259 177.977 176.000 -0.470 0.000 0.974 38 Q CA 0.932 56.553 55.803 -0.303 0.000 0.827 38 Q CB -0.104 28.549 28.738 -0.142 0.000 0.902 38 Q HN 0.736 nan 8.270 nan 0.000 0.462 39 A N 1.327 123.890 122.820 -0.428 0.000 1.923 39 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 39 A C 1.000 178.290 177.584 -0.490 0.000 1.258 39 A CA 1.555 53.385 52.037 -0.345 0.000 0.670 39 A CB -0.972 17.894 19.000 -0.223 0.000 0.834 39 A HN 0.407 nan 8.150 nan 0.000 0.470 40 S N -2.742 112.289 115.700 -1.116 0.000 3.448 40 S HA -0.234 4.236 4.470 -0.000 0.000 0.704 40 S C 1.008 175.508 174.600 -0.167 0.000 2.352 40 S CA 0.556 58.156 58.200 -1.000 0.000 2.452 40 S CB -1.224 61.587 63.200 -0.649 0.000 0.315 40 S HN 1.406 nan 8.310 nan 0.000 1.437 41 I N -0.048 120.577 120.570 0.092 0.000 4.881 41 I HA -0.444 3.726 4.170 -0.000 0.000 0.040 41 I C 2.274 178.438 176.117 0.078 0.000 0.634 41 I CA 1.856 63.211 61.300 0.091 0.000 0.319 41 I CB -1.904 36.112 38.000 0.027 0.000 0.381 41 I HN 1.197 nan 8.210 nan 0.000 0.151 42 G N 0.508 109.327 108.800 0.030 0.000 3.550 42 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.327 42 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.327 42 G C 0.986 175.923 174.900 0.061 0.000 1.344 42 G CA 1.760 46.880 45.100 0.033 0.000 1.399 42 G HN 0.753 nan 8.290 nan 0.000 1.219 43 Q N -0.227 119.622 119.800 0.082 0.000 2.615 43 Q HA 0.099 4.439 4.340 -0.000 0.000 0.220 43 Q C 2.062 178.117 176.000 0.092 0.000 0.981 43 Q CA 0.130 55.987 55.803 0.091 0.000 0.939 43 Q CB -0.087 28.719 28.738 0.114 0.000 0.982 43 Q HN 0.402 nan 8.270 nan 0.000 0.550 44 L N -1.220 120.057 121.223 0.091 0.000 2.554 44 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 44 L C 0.702 177.609 176.870 0.061 0.000 1.104 44 L CA 1.015 55.897 54.840 0.070 0.000 0.866 44 L CB 0.729 42.829 42.059 0.068 0.000 1.047 44 L HN -0.192 nan 8.230 nan 0.000 0.468 45 S N -0.148 115.602 115.700 0.083 0.000 2.560 45 S HA 0.157 4.627 4.470 -0.000 0.000 0.227 45 S C 1.081 175.774 174.600 0.156 0.000 1.280 45 S CA -0.298 57.991 58.200 0.149 0.000 1.260 45 S CB 0.069 63.370 63.200 0.168 0.000 1.002 45 S HN 0.432 nan 8.310 nan 0.000 0.509 46 Q N 1.715 121.585 119.800 0.116 0.000 2.534 46 Q HA 0.031 4.371 4.340 -0.000 0.000 0.252 46 Q C 1.409 177.457 176.000 0.081 0.000 0.850 46 Q CA 0.956 56.807 55.803 0.080 0.000 0.974 46 Q CB -0.725 28.049 28.738 0.060 0.000 1.205 46 Q HN 0.511 nan 8.270 nan 0.000 0.593 47 N N 0.927 119.676 118.700 0.082 0.000 2.084 47 N HA -0.271 4.469 4.740 -0.000 0.000 0.190 47 N C 1.890 177.470 175.510 0.117 0.000 1.030 47 N CA 1.960 55.052 53.050 0.071 0.000 0.849 47 N CB -0.887 37.630 38.487 0.051 0.000 1.012 47 N HN 0.490 nan 8.380 nan 0.000 0.423 48 H N -0.263 118.813 119.070 0.010 0.000 2.278 48 H HA -0.233 4.323 4.556 -0.000 0.000 0.287 48 H C 0.975 176.308 175.328 0.007 0.000 1.107 48 H CA 1.902 57.956 56.048 0.009 0.000 1.192 48 H CB 0.212 29.981 29.762 0.011 0.000 1.346 48 H HN 0.196 nan 8.280 nan 0.000 0.478 49 K N 0.281 120.703 120.400 0.036 0.000 2.467 49 K HA 0.109 4.429 4.320 -0.000 0.000 0.231 49 K C 0.930 177.533 176.600 0.004 0.000 1.065 49 K CA -0.150 56.108 56.287 -0.049 0.000 1.004 49 K CB -0.332 32.119 32.500 -0.081 0.000 1.309 49 K HN 0.150 nan 8.250 nan 0.000 0.462 50 I N 3.719 124.295 120.570 0.010 0.000 3.138 50 I HA -0.112 4.058 4.170 -0.000 0.000 0.286 50 I C 0.700 176.832 176.117 0.025 0.000 1.194 50 I CA 0.880 62.190 61.300 0.015 0.000 1.392 50 I CB -1.535 36.476 38.000 0.018 0.000 1.476 50 I HN 0.472 nan 8.210 nan 0.000 0.579 51 R N 4.425 124.937 120.500 0.020 0.000 2.716 51 R HA -0.110 4.230 4.340 -0.000 0.000 0.277 51 R C -0.441 175.877 176.300 0.030 0.000 1.047 51 R CA 0.740 56.853 56.100 0.022 0.000 0.649 51 R CB -1.150 29.165 30.300 0.025 0.000 1.465 51 R HN 0.948 nan 8.270 nan 0.000 0.364 52 D N -0.586 119.828 120.400 0.022 0.000 4.336 52 D HA -0.101 4.539 4.640 -0.000 0.000 0.134 52 D C -0.635 175.670 176.300 0.008 0.000 1.760 52 D CA 0.216 54.231 54.000 0.025 0.000 0.530 52 D CB -0.533 40.296 40.800 0.048 0.000 3.240 52 D HN 0.141 nan 8.370 nan 0.000 0.232 53 L N 2.234 123.454 121.223 -0.005 0.000 2.456 53 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 53 L C 0.878 177.742 176.870 -0.009 0.000 1.189 53 L CA 1.204 56.033 54.840 -0.018 0.000 0.846 53 L CB 0.194 42.226 42.059 -0.044 0.000 1.111 53 L HN 0.699 nan 8.230 nan 0.000 0.475 54 K N 2.673 123.069 120.400 -0.007 0.000 3.399 54 K HA -0.191 4.129 4.320 -0.000 0.000 0.298 54 K C 0.549 177.150 176.600 0.001 0.000 1.326 54 K CA 1.323 57.608 56.287 -0.003 0.000 0.874 54 K CB -0.689 31.809 32.500 -0.003 0.000 1.403 54 K HN 0.850 nan 8.250 nan 0.000 0.492 55 R N -0.405 120.096 120.500 0.001 0.000 2.435 55 R HA 0.092 4.432 4.340 -0.000 0.000 0.276 55 R C -0.091 176.211 176.300 0.003 0.000 0.866 55 R CA -0.211 55.891 56.100 0.004 0.000 1.085 55 R CB 0.261 30.566 30.300 0.008 0.000 1.751 55 R HN 0.117 nan 8.270 nan 0.000 0.463 56 Q N 1.746 121.546 119.800 -0.000 0.000 2.239 56 Q HA 0.092 4.432 4.340 -0.000 0.000 0.219 56 Q C 0.540 176.539 176.000 -0.002 0.000 0.901 56 Q CA 0.127 55.929 55.803 -0.001 0.000 0.949 56 Q CB 0.246 28.981 28.738 -0.005 0.000 1.038 56 Q HN 0.502 nan 8.270 nan 0.000 0.458 57 I N -0.288 120.282 120.570 -0.001 0.000 2.996 57 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 57 I C -0.048 176.069 176.117 -0.001 0.000 1.173 57 I CA -0.235 61.064 61.300 -0.001 0.000 1.396 57 I CB 0.102 38.102 38.000 0.000 0.000 1.470 57 I HN -0.015 nan 8.210 nan 0.000 0.586 58 A N 6.905 129.724 122.820 -0.001 0.000 2.496 58 A HA 0.172 4.492 4.320 -0.000 0.000 0.278 58 A C 0.625 178.208 177.584 -0.001 0.000 1.137 58 A CA -0.400 51.637 52.037 -0.001 0.000 0.805 58 A CB -0.182 18.817 19.000 -0.002 0.000 1.077 58 A HN 0.815 nan 8.150 nan 0.000 0.513 59 R N 2.686 123.186 120.500 -0.000 0.000 2.903 59 R HA 0.020 4.360 4.340 -0.000 0.000 0.315 59 R C 1.159 177.459 176.300 -0.000 0.000 1.219 59 R CA -0.138 55.962 56.100 -0.000 0.000 0.977 59 R CB -1.222 29.078 30.300 0.000 0.000 1.042 59 R HN 0.840 nan 8.270 nan 0.000 0.466 60 L N 2.871 124.094 121.223 -0.000 0.000 2.013 60 L HA -0.279 4.061 4.340 -0.000 0.000 0.239 60 L C 0.851 177.721 176.870 -0.000 0.000 1.100 60 L CA 1.949 56.789 54.840 -0.001 0.000 0.826 60 L CB -0.366 41.693 42.059 -0.001 0.000 0.921 60 L HN 0.648 nan 8.230 nan 0.000 0.445 61 L N 0.211 121.434 121.223 -0.000 0.000 2.869 61 L HA 0.255 4.595 4.340 -0.000 0.000 0.240 61 L C 0.392 177.262 176.870 -0.000 0.000 1.448 61 L CA 0.523 55.363 54.840 -0.000 0.000 1.158 61 L CB -2.382 39.677 42.059 -0.000 0.000 1.497 61 L HN 0.657 nan 8.230 nan 0.000 0.447 62 T N 0.000 114.554 114.554 -0.000 0.000 3.816 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 62 T CA 0.000 nan 62.100 nan 0.000 1.349 62 T CB 0.000 nan 68.868 nan 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658