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 1e8r_1_A DATA FIRST_RESID 20 DATA SEQUENCE MGNQQcNWYG TLYPLcVTTT NGWGWEDQRS cIARSTcAAQ PAPFGIVGSG 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 20 M HA 0.000 4.470 4.480 -0.017 0.000 0.227 20 M C 0.000 176.290 176.300 -0.017 0.000 1.140 20 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 20 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 21 G N 3.094 111.883 108.800 -0.019 0.000 3.982 21 G HA2 0.152 4.102 3.960 -0.017 0.000 0.274 21 G HA3 0.152 4.101 3.960 -0.019 0.000 0.274 21 G C -1.971 172.915 174.900 -0.023 0.000 1.847 21 G CA 0.288 45.376 45.100 -0.020 0.000 0.608 21 G HN 0.162 8.440 8.290 -0.021 0.000 0.407 22 N N 0.224 118.908 118.700 -0.028 0.000 2.483 22 N HA 0.193 4.913 4.740 -0.033 0.000 0.285 22 N C -1.161 174.328 175.510 -0.035 0.000 1.210 22 N CA -0.543 52.486 53.050 -0.034 0.000 0.931 22 N CB 1.840 40.301 38.487 -0.042 0.000 1.220 22 N HN -0.288 8.075 8.380 -0.028 0.000 0.542 23 Q N -0.841 118.935 119.800 -0.040 0.000 2.205 23 Q HA 0.217 4.540 4.340 -0.028 0.000 0.249 23 Q C -0.885 175.088 176.000 -0.044 0.000 0.948 23 Q CA -0.222 55.559 55.803 -0.036 0.000 0.895 23 Q CB 1.769 30.486 28.738 -0.036 0.000 1.249 23 Q HN 0.283 8.525 8.270 -0.045 0.000 0.458 24 Q N -0.867 118.915 119.800 -0.031 0.000 2.495 24 Q HA 0.501 4.810 4.340 -0.052 0.000 0.283 24 Q C -1.083 174.913 176.000 -0.006 0.000 1.097 24 Q CA -1.598 54.187 55.803 -0.030 0.000 0.836 24 Q CB 4.969 33.695 28.738 -0.019 0.000 1.426 24 Q HN -0.125 8.193 8.270 -0.020 -0.061 0.459 25 c N 0.741 119.349 118.600 0.014 0.000 2.357 25 c HA 0.458 5.197 4.570 0.098 -0.110 0.300 25 c C -0.661 173.565 174.090 0.227 0.000 1.074 25 c CA -1.339 55.044 56.329 0.090 0.000 1.566 25 c CB -1.337 41.142 42.510 -0.053 0.000 1.791 25 c HN 0.480 8.712 8.230 0.002 0.000 0.415 26 N N 3.010 121.828 118.700 0.196 0.000 2.394 26 N HA -0.160 4.841 4.740 0.192 -0.146 0.288 26 N C -0.742 174.973 175.510 0.342 0.000 1.272 26 N CA 0.360 53.540 53.050 0.216 0.000 1.004 26 N CB 0.197 38.764 38.487 0.133 0.000 1.393 26 N HN 0.436 8.902 8.380 0.143 0.000 0.488 27 W N 7.334 128.699 121.300 0.109 0.000 2.497 27 W HA -0.062 4.460 4.660 -0.229 0.000 0.354 27 W C -0.668 175.945 176.519 0.157 0.000 1.111 27 W CA -0.370 57.018 57.345 0.071 0.000 1.510 27 W CB -0.186 29.526 29.460 0.420 0.000 1.466 27 W HN 0.389 8.807 8.180 0.535 0.083 0.409 28 Y N 1.582 121.884 120.300 0.002 0.000 3.662 28 Y HA -0.584 4.379 4.550 0.688 0.000 0.213 28 Y C -0.170 175.858 175.900 0.214 0.000 1.133 28 Y CA 0.821 58.981 58.100 0.099 0.000 1.463 28 Y CB -3.008 35.220 38.460 -0.387 0.000 1.423 28 Y HN 0.156 7.875 8.280 -0.936 0.000 0.616 29 G N -3.384 105.609 108.800 0.321 0.000 3.330 29 G HA2 -0.254 3.835 3.960 0.216 0.000 0.197 29 G HA3 -0.254 3.813 3.960 0.180 0.000 0.197 29 G C -0.125 174.896 174.900 0.203 0.000 1.284 29 G CA -0.181 45.055 45.100 0.227 0.000 0.921 29 G HN -0.395 8.144 8.290 0.314 -0.061 0.466 30 T N 3.461 118.178 114.554 0.273 0.000 2.689 30 T HA 0.127 4.535 4.350 0.097 0.000 0.308 30 T C -1.190 173.594 174.700 0.140 0.000 1.021 30 T CA -0.484 61.728 62.100 0.187 0.000 0.973 30 T CB 0.821 69.846 68.868 0.262 0.000 1.113 30 T HN -0.105 8.351 8.240 0.360 0.000 0.522 31 L N -0.541 120.623 121.223 -0.097 0.000 2.408 31 L HA 0.206 4.728 4.340 0.051 -0.152 0.268 31 L C -1.923 174.695 176.870 -0.420 0.000 0.986 31 L CA -0.569 54.201 54.840 -0.116 0.000 0.820 31 L CB 3.479 45.474 42.059 -0.105 0.000 1.303 31 L HN -0.143 7.938 8.230 -0.249 0.000 0.411 32 Y N 1.703 121.969 120.300 -0.056 0.000 2.504 32 Y HA 0.340 4.801 4.550 -0.148 0.000 0.344 32 Y C -2.728 173.048 175.900 -0.207 0.000 1.023 32 Y CA -2.731 55.265 58.100 -0.174 0.000 1.020 32 Y CB 3.487 41.752 38.460 -0.325 0.000 1.282 32 Y HN -0.373 7.944 8.280 0.061 0.000 0.454 33 P HA 0.026 4.389 4.420 -0.095 0.000 0.276 33 P C -1.519 175.683 177.300 -0.165 0.000 1.230 33 P CA -0.379 62.654 63.100 -0.112 0.000 0.776 33 P CB 0.677 32.298 31.700 -0.131 0.000 0.888 34 L N 3.371 124.502 121.223 -0.154 0.000 2.380 34 L HA 0.244 4.607 4.340 -0.276 -0.189 0.273 34 L C -0.467 176.300 176.870 -0.172 0.000 1.138 34 L CA -0.510 54.215 54.840 -0.193 0.000 0.832 34 L CB 0.830 42.802 42.059 -0.145 0.000 1.124 34 L HN -0.382 7.777 8.230 -0.117 0.000 0.454 35 c N 8.364 126.841 118.600 -0.205 0.000 2.135 35 c HA 0.119 4.619 4.570 -0.117 0.000 0.345 35 c C 0.337 174.359 174.090 -0.113 0.000 1.067 35 c CA 0.166 56.408 56.329 -0.145 0.000 1.517 35 c CB -2.206 40.215 42.510 -0.148 0.000 1.923 35 c HN 0.321 8.293 8.230 -0.276 0.093 0.466 36 V N 8.026 127.889 119.914 -0.084 0.000 2.453 36 V HA -0.294 3.783 4.120 -0.071 0.000 0.247 36 V C 1.286 177.354 176.094 -0.044 0.000 1.048 36 V CA 3.800 66.063 62.300 -0.063 0.000 1.049 36 V CB 0.089 31.882 31.823 -0.049 0.000 0.672 36 V HN 0.252 8.394 8.190 -0.080 0.000 0.457 37 T N -2.471 112.062 114.554 -0.035 0.000 2.867 37 T HA -0.180 4.162 4.350 -0.015 0.000 0.268 37 T C 0.909 175.600 174.700 -0.014 0.000 1.057 37 T CA 3.823 65.912 62.100 -0.017 0.000 1.136 37 T CB -0.525 68.338 68.868 -0.008 0.000 0.874 37 T HN -0.074 8.143 8.240 -0.039 0.000 0.466 38 T N 2.547 117.086 114.554 -0.024 0.000 3.273 38 T HA 0.165 4.516 4.350 0.002 0.000 0.254 38 T C -0.168 174.504 174.700 -0.048 0.000 1.002 38 T CA -0.155 61.935 62.100 -0.017 0.000 0.913 38 T CB -1.104 67.764 68.868 0.001 0.000 1.056 38 T HN -0.353 7.770 8.240 -0.038 0.094 0.576 39 T N 1.651 116.173 114.554 -0.052 0.000 2.996 39 T HA -0.272 4.027 4.350 -0.104 -0.012 0.271 39 T C 1.053 175.729 174.700 -0.039 0.000 1.126 39 T CA 2.428 64.489 62.100 -0.065 0.000 1.103 39 T CB -0.164 68.675 68.868 -0.048 0.000 0.870 39 T HN -0.519 7.475 8.240 -0.041 0.222 0.528 40 N N 1.554 120.245 118.700 -0.015 0.000 2.652 40 N HA -0.113 4.633 4.740 0.010 0.000 0.259 40 N C -0.811 174.716 175.510 0.028 0.000 1.240 40 N CA -0.265 52.790 53.050 0.009 0.000 0.951 40 N CB -0.796 37.700 38.487 0.015 0.000 1.281 40 N HN -0.159 8.132 8.380 -0.015 0.081 0.507 41 G N -1.916 106.895 108.800 0.018 0.000 2.318 41 G HA2 -0.275 3.754 3.960 0.116 0.000 0.367 41 G HA3 -0.275 3.748 3.960 0.105 0.000 0.367 41 G C -2.732 172.194 174.900 0.044 0.000 1.260 41 G CA -0.604 44.544 45.100 0.080 0.000 1.055 41 G HN -0.545 7.614 8.290 -0.022 0.118 0.484 42 W N 1.732 123.011 121.300 -0.036 0.000 2.218 42 W HA -0.081 4.501 4.660 -0.130 0.000 0.326 42 W C 0.069 176.570 176.519 -0.030 0.000 1.276 42 W CA 1.494 58.794 57.345 -0.074 0.000 1.210 42 W CB 0.869 30.282 29.460 -0.078 0.000 1.143 42 W HN 0.029 8.455 8.180 0.412 0.000 0.563 43 G N 0.569 109.451 108.800 0.136 0.000 3.022 43 G HA2 0.543 4.546 3.960 0.071 0.000 0.284 43 G HA3 0.543 4.618 3.960 0.191 0.000 0.284 43 G C -2.964 172.081 174.900 0.241 0.000 1.375 43 G CA -0.648 44.543 45.100 0.152 0.000 0.902 43 G HN 0.602 8.880 8.290 -0.019 0.000 0.538 44 W N 0.447 121.760 121.300 0.022 0.000 2.998 44 W HA 0.406 5.170 4.660 0.040 -0.079 0.335 44 W C -2.386 174.141 176.519 0.012 0.000 1.110 44 W CA -0.696 56.667 57.345 0.029 0.000 1.230 44 W CB 3.525 33.008 29.460 0.038 0.000 1.405 44 W HN 0.316 8.649 8.180 0.255 0.000 0.493 45 E N 4.237 124.199 120.200 -0.397 0.000 2.422 45 E HA 0.059 4.431 4.350 0.036 0.000 0.280 45 E C -1.486 174.949 176.600 -0.276 0.000 1.091 45 E CA 0.180 56.483 56.400 -0.163 0.000 0.849 45 E CB 2.538 32.185 29.700 -0.087 0.000 1.353 45 E HN 0.143 7.964 8.360 -0.899 0.000 0.449 46 D N 0.839 121.171 120.400 -0.113 0.000 2.907 46 D HA -0.360 4.251 4.640 -0.049 0.000 0.226 46 D C -0.810 175.439 176.300 -0.085 0.000 1.141 46 D CA 1.562 55.502 54.000 -0.101 0.000 0.779 46 D CB -0.963 39.750 40.800 -0.145 0.000 1.095 46 D HN 0.665 9.011 8.370 -0.039 0.000 0.430 47 Q N -5.495 114.320 119.800 0.025 0.000 2.439 47 Q HA -0.355 4.226 4.340 0.401 0.000 0.247 47 Q C -1.523 174.556 176.000 0.131 0.000 0.899 47 Q CA 1.413 57.335 55.803 0.197 0.000 1.201 47 Q CB -0.140 28.671 28.738 0.122 0.000 1.608 47 Q HN 0.360 8.652 8.270 0.069 0.019 0.563 48 R N -3.688 116.527 120.500 -0.475 0.000 3.041 48 R HA 0.230 4.222 4.340 -0.579 0.000 0.254 48 R C -2.181 172.555 176.300 -2.607 0.000 1.244 48 R CA -2.485 53.005 56.100 -1.016 0.000 1.023 48 R CB 4.272 34.310 30.300 -0.436 0.000 1.332 48 R HN -0.314 7.416 8.270 -0.581 0.192 0.463 49 S N -0.248 114.448 115.700 -1.673 0.000 2.480 49 S HA 0.199 4.029 4.470 -1.067 0.000 0.286 49 S C -0.746 173.621 174.600 -0.388 0.000 1.180 49 S CA -0.566 57.087 58.200 -0.912 0.000 1.075 49 S CB 0.857 64.042 63.200 -0.026 0.000 0.996 49 S HN 0.071 7.874 8.310 -0.845 0.000 0.487 50 c N 0.119 118.531 118.600 -0.312 0.000 2.435 50 c HA 0.753 5.319 4.570 -0.291 -0.171 0.333 50 c C -1.110 172.672 174.090 -0.513 0.000 1.202 50 c CA -2.898 53.238 56.329 -0.322 0.000 1.830 50 c CB 2.617 44.978 42.510 -0.248 0.000 2.326 50 c HN 0.133 8.139 8.230 -0.205 0.101 0.507 51 I N 1.244 121.374 120.570 -0.733 0.000 2.377 51 I HA 0.193 3.453 4.170 -1.516 0.000 0.293 51 I C 0.098 175.813 176.117 -0.669 0.000 0.987 51 I CA -1.283 59.303 61.300 -1.191 0.000 1.185 51 I CB 2.980 39.965 38.000 -1.691 0.000 1.341 51 I HN 0.190 8.068 8.210 -0.554 0.000 0.455 52 A N 7.925 130.407 122.820 -0.564 0.000 2.599 52 A HA -0.044 4.464 4.320 -0.216 -0.318 0.240 52 A C 0.503 177.948 177.584 -0.231 0.000 1.109 52 A CA 1.079 52.944 52.037 -0.287 0.000 0.798 52 A CB 0.649 19.534 19.000 -0.193 0.000 1.050 52 A HN 0.103 7.833 8.150 -0.700 0.000 0.518 53 R N -0.494 119.925 120.500 -0.135 0.000 2.126 53 R HA -0.382 3.898 4.340 -0.100 0.000 0.224 53 R C 2.163 178.425 176.300 -0.065 0.000 1.128 53 R CA 4.111 60.156 56.100 -0.091 0.000 0.895 53 R CB -0.045 30.222 30.300 -0.055 0.000 0.817 53 R HN 0.532 8.736 8.270 -0.110 0.000 0.435 54 S N -2.180 113.501 115.700 -0.032 0.000 2.359 54 S HA -0.263 4.279 4.470 0.013 -0.065 0.224 54 S C 1.906 176.524 174.600 0.029 0.000 1.035 54 S CA 3.578 61.782 58.200 0.007 0.000 1.018 54 S CB -0.599 62.614 63.200 0.021 0.000 0.876 54 S HN 0.248 8.540 8.310 -0.031 0.000 0.448 55 T N 1.885 116.441 114.554 0.003 0.000 2.822 55 T HA -0.260 4.202 4.350 0.187 0.000 0.270 55 T C 0.646 175.376 174.700 0.050 0.000 1.064 55 T CA 3.249 65.384 62.100 0.058 0.000 1.131 55 T CB -0.574 68.246 68.868 -0.080 0.000 0.858 55 T HN 0.271 8.495 8.240 -0.027 0.000 0.483 56 c N 1.015 119.546 118.600 -0.116 0.000 3.083 56 c HA -0.293 4.093 4.570 -0.308 0.000 0.291 56 c C 0.458 174.606 174.090 0.097 0.000 1.277 56 c CA 2.285 58.535 56.329 -0.131 0.000 1.748 56 c CB -0.369 42.028 42.510 -0.189 0.000 2.149 56 c HN -0.216 7.694 8.230 -0.137 0.239 0.480 57 A N -2.163 120.685 122.820 0.046 0.000 1.956 57 A HA -0.077 4.352 4.320 0.100 -0.049 0.212 57 A C 2.515 180.145 177.584 0.077 0.000 1.188 57 A CA 2.007 54.086 52.037 0.068 0.000 0.675 57 A CB -0.321 18.694 19.000 0.024 0.000 0.845 57 A HN -0.008 8.138 8.150 -0.006 0.000 0.455 58 A N -0.325 122.532 122.820 0.060 0.000 2.054 58 A HA -0.377 3.970 4.320 0.045 0.000 0.223 58 A C 0.816 178.454 177.584 0.090 0.000 1.169 58 A CA 1.925 53.999 52.037 0.061 0.000 0.655 58 A CB -0.626 18.406 19.000 0.053 0.000 0.812 58 A HN -0.445 7.667 8.150 0.040 0.062 0.462 59 Q N -1.631 118.244 119.800 0.126 0.000 2.539 59 Q HA -0.093 4.331 4.340 0.140 0.000 0.268 59 Q C -1.522 174.591 176.000 0.188 0.000 1.109 59 Q CA -0.866 55.028 55.803 0.152 0.000 0.968 59 Q CB -0.056 28.724 28.738 0.069 0.000 1.309 59 Q HN -0.785 7.523 8.270 0.142 0.048 0.497 60 P HA 0.022 4.471 4.420 0.048 0.000 0.277 60 P C -1.744 175.444 177.300 -0.187 0.000 1.276 60 P CA -0.684 62.492 63.100 0.127 0.000 0.788 60 P CB 0.720 32.528 31.700 0.180 0.000 1.114 61 A N -1.849 120.749 122.820 -0.370 0.000 2.304 61 A HA 0.178 4.437 4.320 -0.517 -0.249 0.271 61 A C -0.662 176.239 177.584 -1.138 0.000 1.091 61 A CA -2.109 49.578 52.037 -0.583 0.000 0.812 61 A CB -0.354 18.469 19.000 -0.295 0.000 1.056 61 A HN 0.178 8.198 8.150 -0.217 0.000 0.489 62 P HA 0.147 4.357 4.420 -0.350 0.000 0.256 62 P C -1.546 175.513 177.300 -0.402 0.000 1.335 62 P CA 0.029 62.822 63.100 -0.511 0.000 0.808 62 P CB 0.063 31.608 31.700 -0.259 0.000 1.305 63 F N -1.735 118.140 119.950 -0.125 0.000 2.440 63 F HA 0.226 5.058 4.527 -0.179 -0.413 0.323 63 F C 0.972 176.719 175.800 -0.088 0.000 1.192 63 F CA -1.215 56.666 58.000 -0.199 0.000 1.252 63 F CB 0.303 39.026 39.000 -0.462 0.000 1.214 63 F HN -0.583 6.314 8.300 -2.036 0.182 0.578 64 G N -1.700 107.190 108.800 0.151 0.000 2.340 64 G HA2 -0.154 3.830 3.960 0.040 0.000 0.282 64 G HA3 -0.154 4.056 3.960 0.094 -0.194 0.282 64 G C -2.494 172.445 174.900 0.066 0.000 1.312 64 G CA -0.551 44.600 45.100 0.084 0.000 0.942 64 G HN -0.589 7.825 8.290 0.207 0.000 0.495 65 I N 1.939 122.528 120.570 0.032 0.000 2.598 65 I HA 0.231 4.725 4.170 0.012 -0.317 0.284 65 I C -0.003 176.121 176.117 0.012 0.000 1.140 65 I CA 1.000 62.308 61.300 0.014 0.000 1.420 65 I CB 0.440 38.440 38.000 0.000 0.000 1.387 65 I HN 0.155 8.380 8.210 0.024 0.000 0.553 66 V N 6.659 126.580 119.914 0.011 0.000 3.193 66 V HA 0.510 4.634 4.120 0.006 0.000 0.320 66 V C -0.717 175.373 176.094 -0.007 0.000 1.112 66 V CA -2.708 59.595 62.300 0.006 0.000 1.026 66 V CB 2.473 34.305 31.823 0.015 0.000 1.128 66 V HN 0.057 8.186 8.190 0.007 0.065 0.452 67 G N -0.180 108.615 108.800 -0.009 0.000 2.392 67 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.677 67 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.677 67 G C -0.583 174.310 174.900 -0.013 0.000 1.334 67 G CA -0.461 44.630 45.100 -0.015 0.000 0.961 67 G HN -0.577 7.709 8.290 -0.006 0.000 0.616 68 S N -0.619 115.072 115.700 -0.014 0.000 2.691 68 S HA 0.518 4.981 4.470 -0.011 0.000 0.241 68 S C 1.157 175.750 174.600 -0.012 0.000 1.077 68 S CA 2.151 60.344 58.200 -0.012 0.000 0.900 68 S CB 0.428 63.621 63.200 -0.011 0.000 0.805 68 S HN 1.416 9.716 8.310 -0.015 0.000 0.529 69 G N 0.000 108.792 108.800 -0.013 0.000 0.000 69 G HA2 0.000 nan 3.960 nan 0.000 0.000 69 G HA3 0.000 3.952 3.960 -0.014 0.000 0.000 69 G CA 0.000 45.092 45.100 -0.013 0.000 0.000 69 G HN 0.000 8.281 8.290 -0.014 0.000 0.000