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 4sgb_1_I DATA FIRST_RESID 1 DATA SEQUENCE PIcTNccAGY KGcNYYSANG AFIcEGQSDP KKPKAcPLNc DPHIAYSKcP DATA SEQUENCE R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.345 177.300 0.075 0.000 1.155 1 P CA 0.000 63.150 63.100 0.084 0.000 0.800 1 P CB 0.000 31.759 31.700 0.098 0.000 0.726 2 I N -1.483 119.148 120.570 0.102 0.000 2.945 2 I HA 0.581 4.748 4.170 -0.005 0.000 0.292 2 I C -0.115 176.027 176.117 0.042 0.000 1.093 2 I CA -0.508 60.845 61.300 0.088 0.000 1.336 2 I CB 1.005 39.090 38.000 0.142 0.000 1.435 2 I HN 0.551 nan 8.210 nan 0.000 0.593 3 c N 5.255 123.866 118.600 0.018 0.000 2.321 3 c HA 0.802 5.369 4.570 -0.005 0.000 0.323 3 c C -0.017 174.035 174.090 -0.064 0.000 1.191 3 c CA 0.314 56.628 56.329 -0.026 0.000 1.455 3 c CB -0.202 42.295 42.510 -0.022 0.000 2.083 3 c HN 1.034 nan 8.230 nan 0.000 0.442 4 T N 3.902 118.383 114.554 -0.122 0.000 2.665 4 T HA 0.699 5.046 4.350 -0.005 0.000 0.303 4 T C -1.513 173.029 174.700 -0.264 0.000 1.334 4 T CA -0.376 61.592 62.100 -0.220 0.000 1.011 4 T CB 1.573 70.254 68.868 -0.311 0.000 1.573 4 T HN 0.911 nan 8.240 nan 0.000 0.492 5 N N -1.118 117.383 118.700 -0.332 0.000 2.647 5 N HA 0.389 5.126 4.740 -0.005 0.000 0.266 5 N C 0.678 175.964 175.510 -0.374 0.000 1.373 5 N CA -0.636 52.240 53.050 -0.289 0.000 0.807 5 N CB 0.343 38.715 38.487 -0.192 0.000 1.513 5 N HN 0.518 nan 8.380 nan 0.000 0.505 6 c N -1.242 117.185 118.600 -0.289 0.000 2.422 6 c HA -0.093 4.474 4.570 -0.005 0.000 0.279 6 c C 2.699 176.665 174.090 -0.206 0.000 1.305 6 c CA 0.462 56.636 56.329 -0.258 0.000 1.757 6 c CB -1.346 41.057 42.510 -0.177 0.000 1.962 6 c HN 0.872 nan 8.230 nan 0.000 0.499 7 c N 1.262 119.754 118.600 -0.180 0.000 2.462 7 c HA 0.060 4.627 4.570 -0.005 0.000 0.278 7 c C 3.061 177.047 174.090 -0.174 0.000 1.253 7 c CA 1.488 57.733 56.329 -0.140 0.000 1.713 7 c CB -1.301 41.144 42.510 -0.109 0.000 2.049 7 c HN 0.600 nan 8.230 nan 0.000 0.477 8 A N 0.048 122.730 122.820 -0.229 0.000 2.067 8 A HA 0.365 4.682 4.320 -0.005 0.000 0.217 8 A C 1.428 178.743 177.584 -0.449 0.000 1.156 8 A CA 1.052 52.922 52.037 -0.280 0.000 0.683 8 A CB -1.080 17.779 19.000 -0.235 0.000 0.808 8 A HN 0.720 nan 8.150 nan 0.000 0.455 9 G N -1.507 106.997 108.800 -0.492 0.000 2.667 9 G HA2 0.372 4.329 3.960 -0.005 0.000 0.250 9 G HA3 0.372 4.329 3.960 -0.005 0.000 0.250 9 G C -0.584 174.106 174.900 -0.349 0.000 1.212 9 G CA -0.291 44.470 45.100 -0.564 0.000 0.874 9 G HN 0.218 nan 8.290 nan 0.000 0.561 10 Y N -0.387 120.065 120.300 0.254 0.000 2.310 10 Y HA 0.359 4.907 4.550 -0.004 0.000 0.326 10 Y C 0.915 176.909 175.900 0.157 0.000 1.151 10 Y CA -0.610 57.589 58.100 0.165 0.000 1.195 10 Y CB 1.338 39.881 38.460 0.138 0.000 1.210 10 Y HN 0.398 nan 8.280 nan 0.000 0.483 11 K N 0.990 121.549 120.400 0.264 0.000 2.489 11 K HA 0.296 4.613 4.320 -0.005 0.000 0.278 11 K C 0.971 177.668 176.600 0.161 0.000 1.000 11 K CA 1.494 57.883 56.287 0.169 0.000 1.012 11 K CB -0.103 32.474 32.500 0.128 0.000 0.903 11 K HN 0.902 nan 8.250 nan 0.000 0.485 12 G N 1.708 110.579 108.800 0.118 0.000 2.195 12 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.246 12 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.246 12 G C -0.134 174.808 174.900 0.070 0.000 0.984 12 G CA 0.003 45.154 45.100 0.084 0.000 0.633 12 G HN 0.635 nan 8.290 nan 0.000 0.525 13 c N 0.961 119.608 118.600 0.077 0.000 2.507 13 c HA 0.788 5.355 4.570 -0.005 0.000 0.319 13 c C -0.062 173.897 174.090 -0.218 0.000 1.208 13 c CA -1.209 55.069 56.329 -0.086 0.000 1.619 13 c CB 1.474 43.897 42.510 -0.145 0.000 2.230 13 c HN 0.458 nan 8.230 nan 0.000 0.492 14 N N 0.842 119.372 118.700 -0.283 0.000 2.405 14 N HA 0.540 5.277 4.740 -0.005 0.000 0.299 14 N C -1.457 173.633 175.510 -0.699 0.000 1.075 14 N CA -0.309 52.589 53.050 -0.254 0.000 0.884 14 N CB 1.071 39.579 38.487 0.035 0.000 1.194 14 N HN 0.583 nan 8.380 nan 0.000 0.491 15 Y N 1.124 121.145 120.300 -0.466 0.000 2.393 15 Y HA 0.438 4.986 4.550 -0.003 0.000 0.341 15 Y C -0.562 174.885 175.900 -0.755 0.000 0.988 15 Y CA -0.538 57.305 58.100 -0.429 0.000 1.078 15 Y CB 1.073 39.359 38.460 -0.291 0.000 1.203 15 Y HN 0.404 nan 8.280 nan 0.000 0.453 16 Y N -0.148 119.958 120.300 -0.323 0.000 2.570 16 Y HA 0.491 5.038 4.550 -0.005 0.000 0.345 16 Y C 0.286 175.958 175.900 -0.379 0.000 1.014 16 Y CA -1.321 56.525 58.100 -0.423 0.000 1.063 16 Y CB 1.911 39.870 38.460 -0.834 0.000 1.272 16 Y HN 0.580 nan 8.280 nan 0.000 0.477 17 S N 0.453 116.143 115.700 -0.016 0.000 2.624 17 S HA 0.439 4.906 4.470 -0.005 0.000 0.263 17 S C 1.227 175.913 174.600 0.143 0.000 1.287 17 S CA -0.167 58.069 58.200 0.058 0.000 0.990 17 S CB 1.198 64.438 63.200 0.066 0.000 0.950 17 S HN 0.914 nan 8.310 nan 0.000 0.561 18 A N 1.107 124.038 122.820 0.185 0.000 2.070 18 A HA -0.084 4.233 4.320 -0.005 0.000 0.220 18 A C 1.738 179.458 177.584 0.227 0.000 1.159 18 A CA 1.539 53.722 52.037 0.245 0.000 0.656 18 A CB -1.261 17.839 19.000 0.166 0.000 0.800 18 A HN 0.938 nan 8.150 nan 0.000 0.453 19 N N -1.115 117.687 118.700 0.170 0.000 2.398 19 N HA 0.290 5.027 4.740 -0.005 0.000 0.188 19 N C 0.909 176.516 175.510 0.161 0.000 1.122 19 N CA 0.337 53.467 53.050 0.134 0.000 0.866 19 N CB 0.206 38.746 38.487 0.089 0.000 0.970 19 N HN 0.576 nan 8.380 nan 0.000 0.462 20 G N 0.448 109.392 108.800 0.238 0.000 2.141 20 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.242 20 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.242 20 G C 0.137 175.198 174.900 0.268 0.000 0.982 20 G CA 0.042 45.293 45.100 0.251 0.000 0.662 20 G HN 0.490 nan 8.290 nan 0.000 0.527 21 A N 0.033 122.983 122.820 0.217 0.000 2.409 21 A HA 0.649 4.966 4.320 -0.005 0.000 0.262 21 A C 0.080 177.817 177.584 0.256 0.000 1.113 21 A CA -0.224 51.938 52.037 0.207 0.000 0.790 21 A CB 0.321 19.380 19.000 0.098 0.000 1.046 21 A HN 1.478 nan 8.150 nan 0.000 0.496 22 F N 3.896 123.909 119.950 0.105 0.000 2.495 22 F HA 0.303 4.828 4.527 -0.004 0.000 0.365 22 F C 0.560 176.263 175.800 -0.161 0.000 1.090 22 F CA -0.546 57.340 58.000 -0.191 0.000 1.235 22 F CB 0.408 39.337 39.000 -0.118 0.000 1.119 22 F HN 0.442 nan 8.300 nan 0.000 0.562 23 I N 4.756 124.812 120.570 -0.857 0.000 3.194 23 I HA 0.099 4.266 4.170 -0.005 0.000 0.271 23 I C 0.501 176.058 176.117 -0.933 0.000 1.150 23 I CA 0.822 61.747 61.300 -0.625 0.000 1.440 23 I CB -0.626 37.174 38.000 -0.334 0.000 1.276 23 I HN 0.761 nan 8.210 nan 0.000 0.457 24 c N -0.824 117.062 118.600 -1.190 0.000 3.275 24 c HA 0.538 5.105 4.570 -0.005 0.000 0.340 24 c C -0.361 173.440 174.090 -0.482 0.000 1.366 24 c CA -1.053 54.771 56.329 -0.841 0.000 1.227 24 c CB 1.871 44.184 42.510 -0.328 0.000 1.512 24 c HN 0.413 nan 8.230 nan 0.000 0.461 25 E N 0.767 120.937 120.200 -0.050 0.000 2.231 25 E HA 0.530 4.877 4.350 -0.005 0.000 0.277 25 E C 0.666 177.361 176.600 0.159 0.000 0.999 25 E CA -0.093 56.403 56.400 0.160 0.000 0.827 25 E CB 1.594 31.429 29.700 0.226 0.000 1.101 25 E HN 1.138 nan 8.360 nan 0.000 0.393 26 G N 2.153 111.134 108.800 0.301 0.000 2.559 26 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.235 26 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.235 26 G C 0.219 175.172 174.900 0.089 0.000 1.266 26 G CA -0.052 45.168 45.100 0.200 0.000 0.847 26 G HN 0.703 nan 8.290 nan 0.000 0.583 27 Q N -0.423 119.381 119.800 0.005 0.000 2.281 27 Q HA 0.124 4.461 4.340 -0.005 0.000 0.215 27 Q C 0.631 176.635 176.000 0.007 0.000 0.867 27 Q CA -0.003 55.803 55.803 0.005 0.000 0.940 27 Q CB 0.738 29.459 28.738 -0.028 0.000 1.111 27 Q HN 0.437 nan 8.270 nan 0.000 0.513 28 S N 1.570 117.262 115.700 -0.013 0.000 2.537 28 S HA 0.157 4.624 4.470 -0.005 0.000 0.275 28 S C -0.575 174.103 174.600 0.131 0.000 1.272 28 S CA -0.587 57.620 58.200 0.012 0.000 1.050 28 S CB 1.004 64.159 63.200 -0.074 0.000 0.961 28 S HN 0.109 nan 8.310 nan 0.000 0.496 29 D N 3.118 123.587 120.400 0.115 0.000 2.412 29 D HA 0.313 4.950 4.640 -0.005 0.000 0.224 29 D C -1.485 174.900 176.300 0.141 0.000 1.093 29 D CA -2.403 51.675 54.000 0.129 0.000 0.850 29 D CB 1.256 42.103 40.800 0.077 0.000 1.046 29 D HN 0.084 nan 8.370 nan 0.000 0.507 30 P HA -0.255 nan 4.420 nan 0.000 0.220 30 P C 0.879 178.227 177.300 0.079 0.000 1.155 30 P CA 1.426 64.610 63.100 0.139 0.000 0.880 30 P CB 0.313 32.028 31.700 0.025 0.000 0.790 31 K N -0.372 120.062 120.400 0.056 0.000 2.167 31 K HA -0.045 4.272 4.320 -0.005 0.000 0.203 31 K C 1.514 178.136 176.600 0.038 0.000 1.052 31 K CA 0.813 57.123 56.287 0.038 0.000 0.956 31 K CB -0.040 32.477 32.500 0.028 0.000 0.735 31 K HN 0.273 nan 8.250 nan 0.000 0.451 32 K N 1.535 121.962 120.400 0.044 0.000 3.146 32 K HA 0.186 4.503 4.320 -0.005 0.000 0.168 32 K C -2.755 173.867 176.600 0.037 0.000 1.075 32 K CA -1.351 54.957 56.287 0.034 0.000 0.843 32 K CB 0.869 33.386 32.500 0.029 0.000 1.002 32 K HN -0.199 nan 8.250 nan 0.000 0.597 33 P HA -0.048 nan 4.420 nan 0.000 0.265 33 P C -0.737 176.572 177.300 0.016 0.000 1.193 33 P CA 0.344 63.466 63.100 0.037 0.000 0.765 33 P CB 0.567 32.295 31.700 0.047 0.000 0.823 34 K N 1.469 121.871 120.400 0.003 0.000 2.139 34 K HA 0.736 5.053 4.320 -0.005 0.000 0.243 34 K C -0.519 176.070 176.600 -0.018 0.000 0.983 34 K CA -1.108 55.175 56.287 -0.007 0.000 0.890 34 K CB 1.386 33.880 32.500 -0.011 0.000 1.090 34 K HN 0.335 nan 8.250 nan 0.000 0.445 35 A N 1.443 124.251 122.820 -0.019 0.000 2.366 35 A HA 0.441 4.758 4.320 -0.005 0.000 0.272 35 A C -0.638 176.924 177.584 -0.035 0.000 1.135 35 A CA -0.584 51.439 52.037 -0.024 0.000 0.804 35 A CB -0.121 18.867 19.000 -0.019 0.000 1.064 35 A HN 0.742 nan 8.150 nan 0.000 0.499 36 c N 2.566 121.138 118.600 -0.045 0.000 2.898 36 c HA 0.678 5.245 4.570 -0.005 0.000 0.304 36 c C -2.354 171.702 174.090 -0.057 0.000 1.237 36 c CA -0.819 55.474 56.329 -0.059 0.000 1.529 36 c CB 1.471 43.931 42.510 -0.084 0.000 2.021 36 c HN 0.829 nan 8.230 nan 0.000 0.474 37 P HA 0.288 nan 4.420 nan 0.000 0.269 37 P C -0.642 176.618 177.300 -0.067 0.000 1.215 37 P CA -0.265 62.801 63.100 -0.056 0.000 0.780 37 P CB 0.351 32.017 31.700 -0.056 0.000 0.898 38 L N 2.475 123.663 121.223 -0.059 0.000 3.030 38 L HA 0.238 4.575 4.340 -0.005 0.000 0.252 38 L C 0.377 177.210 176.870 -0.062 0.000 1.316 38 L CA -0.363 54.439 54.840 -0.063 0.000 0.975 38 L CB -1.394 40.635 42.059 -0.049 0.000 1.357 38 L HN 0.405 nan 8.230 nan 0.000 0.534 39 N N -1.437 117.220 118.700 -0.072 0.000 2.485 39 N HA 0.269 5.006 4.740 -0.005 0.000 0.280 39 N C -0.653 174.805 175.510 -0.087 0.000 1.205 39 N CA -0.525 52.483 53.050 -0.071 0.000 0.959 39 N CB 1.306 39.752 38.487 -0.069 0.000 1.206 39 N HN 0.006 nan 8.380 nan 0.000 0.545 40 c N 0.585 119.136 118.600 -0.082 0.000 2.325 40 c HA 0.245 4.812 4.570 -0.005 0.000 0.347 40 c C 0.530 174.552 174.090 -0.113 0.000 1.263 40 c CA -0.821 55.453 56.329 -0.092 0.000 1.806 40 c CB -0.620 41.848 42.510 -0.070 0.000 2.405 40 c HN 0.650 nan 8.230 nan 0.000 0.537 41 D N 4.984 125.304 120.400 -0.134 0.000 2.390 41 D HA 0.087 4.724 4.640 -0.005 0.000 0.249 41 D C -0.904 175.281 176.300 -0.191 0.000 1.144 41 D CA -1.387 52.518 54.000 -0.158 0.000 0.880 41 D CB 1.329 42.039 40.800 -0.149 0.000 1.182 41 D HN 0.344 nan 8.370 nan 0.000 0.451 42 P HA -0.109 nan 4.420 nan 0.000 0.226 42 P C 0.714 177.760 177.300 -0.424 0.000 1.153 42 P CA 0.851 63.722 63.100 -0.383 0.000 0.777 42 P CB 0.313 31.724 31.700 -0.481 0.000 0.794 43 H N -0.373 118.673 119.070 -0.040 0.000 2.525 43 H HA 0.237 4.791 4.556 -0.004 0.000 0.275 43 H C 1.182 176.483 175.328 -0.044 0.000 0.984 43 H CA 0.049 56.073 56.048 -0.040 0.000 1.264 43 H CB -0.029 29.698 29.762 -0.058 0.000 1.432 43 H HN 0.210 nan 8.280 nan 0.000 0.549 44 I N 0.927 121.508 120.570 0.019 0.000 2.342 44 I HA 0.196 4.363 4.170 -0.005 0.000 0.291 44 I C 0.914 177.058 176.117 0.046 0.000 1.010 44 I CA -0.223 61.081 61.300 0.007 0.000 1.308 44 I CB 1.775 39.749 38.000 -0.044 0.000 1.400 44 I HN 0.033 nan 8.210 nan 0.000 0.488 45 A N 6.464 129.330 122.820 0.078 0.000 2.070 45 A HA 0.276 4.593 4.320 -0.005 0.000 0.202 45 A C 0.178 177.938 177.584 0.294 0.000 1.277 45 A CA 0.487 52.631 52.037 0.177 0.000 0.872 45 A CB 0.371 19.523 19.000 0.253 0.000 0.933 45 A HN 0.746 nan 8.150 nan 0.000 0.475 46 Y N -2.087 118.329 120.300 0.194 0.000 2.744 46 Y HA 0.697 5.245 4.550 -0.005 0.000 0.330 46 Y C -0.505 175.562 175.900 0.279 0.000 1.263 46 Y CA -1.005 57.213 58.100 0.196 0.000 1.065 46 Y CB 0.524 39.062 38.460 0.129 0.000 1.306 46 Y HN 0.215 nan 8.280 nan 0.000 0.459 47 S N -0.079 115.843 115.700 0.369 0.000 2.618 47 S HA 0.870 5.337 4.470 -0.005 0.000 0.277 47 S C -1.848 172.901 174.600 0.249 0.000 1.138 47 S CA -1.250 57.031 58.200 0.135 0.000 0.844 47 S CB 2.588 65.650 63.200 -0.230 0.000 1.127 47 S HN 0.715 nan 8.310 nan 0.000 0.474 48 K N 0.156 120.664 120.400 0.180 0.000 2.513 48 K HA 0.618 4.935 4.320 -0.005 0.000 0.251 48 K C -1.704 174.935 176.600 0.066 0.000 0.939 48 K CA -0.620 55.764 56.287 0.161 0.000 0.793 48 K CB 1.969 34.590 32.500 0.203 0.000 1.241 48 K HN 0.687 nan 8.250 nan 0.000 0.431 49 c N 3.368 121.993 118.600 0.041 0.000 2.301 49 c HA 0.370 4.937 4.570 -0.005 0.000 0.313 49 c C -2.156 171.955 174.090 0.034 0.000 1.121 49 c CA -1.808 54.536 56.329 0.025 0.000 1.507 49 c CB -0.618 41.903 42.510 0.019 0.000 1.975 49 c HN 0.636 nan 8.230 nan 0.000 0.425 50 P HA 0.239 nan 4.420 nan 0.000 0.265 50 P C 0.036 177.349 177.300 0.021 0.000 1.193 50 P CA 0.450 63.571 63.100 0.034 0.000 0.765 50 P CB 0.694 32.415 31.700 0.036 0.000 0.823 51 R N 0.000 120.509 120.500 0.015 0.000 2.786 51 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 51 R CA 0.000 56.105 56.100 0.009 0.000 0.921 51 R CB 0.000 30.303 30.300 0.006 0.000 0.687 51 R HN 0.000 nan 8.270 nan 0.000 0.535