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 1ca0_1_D DATA FIRST_RESID 3 DATA SEQUENCE EVcSEQAETG PcRAMISRWY FDVTEGKcAP FFYGGcGGNR NNFDTEEYcM DATA SEQUENCE AVcG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.609 176.600 0.014 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 V N 0.816 120.741 119.914 0.018 0.000 2.490 4 V HA -0.160 3.960 4.120 0.000 0.000 0.250 4 V C 1.759 177.898 176.094 0.076 0.000 1.061 4 V CA 1.828 64.150 62.300 0.036 0.000 1.064 4 V CB -0.831 31.016 31.823 0.040 0.000 0.670 4 V HN 0.764 nan 8.190 nan 0.000 0.461 5 c N 1.907 120.546 118.600 0.065 0.000 2.449 5 c HA 0.038 4.608 4.570 0.000 0.000 0.283 5 c C 2.742 176.942 174.090 0.182 0.000 1.453 5 c CA 1.151 57.540 56.329 0.100 0.000 1.779 5 c CB -1.764 40.660 42.510 -0.144 0.000 1.779 5 c HN 0.842 nan 8.230 nan 0.000 0.546 6 S N -0.689 115.082 115.700 0.118 0.000 2.539 6 S HA 0.153 4.623 4.470 0.000 0.000 0.221 6 S C -0.052 174.611 174.600 0.105 0.000 0.987 6 S CA -0.263 58.018 58.200 0.134 0.000 0.929 6 S CB -0.225 63.027 63.200 0.086 0.000 0.832 6 S HN 0.676 nan 8.310 nan 0.000 0.492 7 E N 2.051 122.304 120.200 0.087 0.000 2.366 7 E HA 0.212 4.562 4.350 0.000 0.000 0.266 7 E C -0.267 176.352 176.600 0.033 0.000 1.051 7 E CA -0.325 56.099 56.400 0.041 0.000 0.884 7 E CB 0.498 30.205 29.700 0.011 0.000 1.006 7 E HN 0.425 nan 8.360 nan 0.000 0.417 8 Q N 0.597 120.381 119.800 -0.026 0.000 2.432 8 Q HA 0.196 4.536 4.340 0.000 0.000 0.264 8 Q C -0.439 175.392 176.000 -0.281 0.000 1.035 8 Q CA -0.398 55.341 55.803 -0.107 0.000 0.908 8 Q CB 0.726 29.401 28.738 -0.105 0.000 1.280 8 Q HN 0.559 nan 8.270 nan 0.000 0.455 9 A N 2.836 125.277 122.820 -0.631 0.000 2.492 9 A HA 0.088 4.409 4.320 0.000 0.000 0.254 9 A C -0.426 176.754 177.584 -0.673 0.000 1.091 9 A CA 0.004 51.356 52.037 -1.143 0.000 0.768 9 A CB 0.137 17.826 19.000 -2.185 0.000 1.028 9 A HN 0.664 nan 8.150 nan 0.000 0.498 10 E N 2.245 122.173 120.200 -0.455 0.000 2.155 10 E HA 0.241 4.592 4.350 0.000 0.000 0.264 10 E C 0.198 176.930 176.600 0.219 0.000 0.886 10 E CA -0.453 55.893 56.400 -0.089 0.000 0.752 10 E CB 1.420 31.102 29.700 -0.030 0.000 1.133 10 E HN 0.676 nan 8.360 nan 0.000 0.414 11 T N 2.028 116.720 114.554 0.230 0.000 2.867 11 T HA 0.014 4.364 4.350 0.000 0.000 0.268 11 T C 0.862 175.688 174.700 0.209 0.000 1.057 11 T CA 0.981 63.273 62.100 0.320 0.000 1.136 11 T CB -0.133 68.843 68.868 0.180 0.000 0.874 11 T HN 0.860 nan 8.240 nan 0.000 0.466 12 G N 1.472 110.359 108.800 0.146 0.000 2.795 12 G HA2 -0.137 3.823 3.960 0.000 0.000 0.664 12 G HA3 -0.137 3.823 3.960 0.000 0.000 0.664 12 G C -1.866 173.038 174.900 0.007 0.000 1.381 12 G CA -0.300 44.849 45.100 0.080 0.000 0.853 12 G HN 0.156 nan 8.290 nan 0.000 0.545 13 P HA 0.118 nan 4.420 nan 0.000 0.225 13 P C 1.071 178.342 177.300 -0.048 0.000 1.156 13 P CA 0.844 63.931 63.100 -0.022 0.000 0.787 13 P CB 0.062 31.755 31.700 -0.012 0.000 0.802 14 c N 1.511 120.059 118.600 -0.086 0.000 2.656 14 c HA 0.245 4.816 4.570 0.000 0.000 0.391 14 c C 1.827 175.853 174.090 -0.106 0.000 1.300 14 c CA -0.548 55.717 56.329 -0.105 0.000 2.302 14 c CB -0.065 42.357 42.510 -0.146 0.000 2.655 14 c HN 0.219 nan 8.230 nan 0.000 0.656 15 R N 1.201 121.648 120.500 -0.089 0.000 2.568 15 R HA 0.270 4.610 4.340 0.000 0.000 0.288 15 R C 0.451 176.697 176.300 -0.090 0.000 1.077 15 R CA 0.015 56.068 56.100 -0.079 0.000 1.102 15 R CB -0.855 29.409 30.300 -0.060 0.000 1.278 15 R HN 0.757 nan 8.270 nan 0.000 0.560 16 A N 0.723 123.474 122.820 -0.115 0.000 2.246 16 A HA 0.570 4.890 4.320 0.000 0.000 0.291 16 A C 0.099 177.623 177.584 -0.100 0.000 1.103 16 A CA -0.440 51.535 52.037 -0.104 0.000 0.844 16 A CB 0.610 19.544 19.000 -0.111 0.000 1.136 16 A HN 0.343 nan 8.150 nan 0.000 0.500 17 M N 1.566 121.112 119.600 -0.090 0.000 2.693 17 M HA 0.426 4.906 4.480 0.000 0.000 0.224 17 M C -1.759 174.560 176.300 0.032 0.000 1.149 17 M CA 0.025 55.250 55.300 -0.125 0.000 0.622 17 M CB -0.241 32.175 32.600 -0.307 0.000 1.443 17 M HN 0.536 nan 8.290 nan 0.000 0.431 18 I N 0.938 121.593 120.570 0.141 0.000 2.342 18 I HA 0.283 4.453 4.170 0.000 0.000 0.291 18 I C 0.250 176.496 176.117 0.216 0.000 1.010 18 I CA -0.521 60.888 61.300 0.182 0.000 1.308 18 I CB 1.785 39.868 38.000 0.139 0.000 1.400 18 I HN 0.404 nan 8.210 nan 0.000 0.488 19 S N 7.066 122.856 115.700 0.149 0.000 2.488 19 S HA 0.394 4.864 4.470 0.000 0.000 0.278 19 S C 0.046 174.512 174.600 -0.223 0.000 1.259 19 S CA -0.613 57.475 58.200 -0.187 0.000 1.061 19 S CB 0.206 63.354 63.200 -0.085 0.000 0.910 19 S HN 0.438 nan 8.310 nan 0.000 0.491 20 R N 1.183 121.353 120.500 -0.549 0.000 2.947 20 R HA 0.530 4.871 4.340 0.000 0.000 0.253 20 R C -1.553 174.539 176.300 -0.347 0.000 1.208 20 R CA -0.770 55.122 56.100 -0.346 0.000 1.012 20 R CB 0.840 30.825 30.300 -0.525 0.000 1.267 20 R HN 0.593 nan 8.270 nan 0.000 0.473 21 W N 0.486 121.918 121.300 0.219 0.000 3.032 21 W HA 0.467 5.127 4.660 0.000 0.000 0.335 21 W C -0.756 176.197 176.519 0.723 0.000 1.154 21 W CA -0.441 57.188 57.345 0.473 0.000 1.204 21 W CB 1.104 30.750 29.460 0.309 0.000 1.416 21 W HN 0.447 nan 8.180 nan 0.000 0.521 22 Y N 0.353 121.023 120.300 0.618 0.000 2.562 22 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 22 Y C -1.493 174.619 175.900 0.353 0.000 1.045 22 Y CA -3.145 55.187 58.100 0.387 0.000 1.028 22 Y CB 0.634 39.042 38.460 -0.085 0.000 1.297 22 Y HN 0.366 nan 8.280 nan 0.000 0.463 23 F N 3.957 123.932 119.950 0.041 0.000 2.471 23 F HA 0.266 4.793 4.527 0.000 0.000 0.365 23 F C 0.101 175.736 175.800 -0.276 0.000 1.095 23 F CA -0.098 57.831 58.000 -0.120 0.000 1.174 23 F CB 0.323 39.331 39.000 0.014 0.000 1.105 23 F HN 0.678 nan 8.300 nan 0.000 0.535 24 D N 6.174 125.998 120.400 -0.959 0.000 2.441 24 D HA 0.056 4.696 4.640 0.000 0.000 0.221 24 D C 1.338 177.329 176.300 -0.516 0.000 1.156 24 D CA -0.107 53.526 54.000 -0.610 0.000 0.896 24 D CB 0.975 41.442 40.800 -0.555 0.000 1.028 24 D HN 0.464 nan 8.370 nan 0.000 0.509 25 V N 2.369 122.213 119.914 -0.117 0.000 2.453 25 V HA -0.240 3.880 4.120 0.000 0.000 0.252 25 V C 1.802 177.885 176.094 -0.019 0.000 1.068 25 V CA 2.030 64.368 62.300 0.063 0.000 1.070 25 V CB -1.200 30.722 31.823 0.166 0.000 0.664 25 V HN 0.450 nan 8.190 nan 0.000 0.461 26 T N 0.701 115.228 114.554 -0.045 0.000 2.746 26 T HA -0.151 4.199 4.350 0.000 0.000 0.267 26 T C 1.749 176.408 174.700 -0.067 0.000 1.039 26 T CA 2.210 64.290 62.100 -0.034 0.000 1.142 26 T CB -0.323 68.535 68.868 -0.015 0.000 0.866 26 T HN 0.742 nan 8.240 nan 0.000 0.444 27 E N -0.089 120.028 120.200 -0.138 0.000 2.447 27 E HA 0.274 4.624 4.350 0.000 0.000 0.195 27 E C 1.515 178.011 176.600 -0.172 0.000 1.028 27 E CA 0.209 56.524 56.400 -0.143 0.000 0.876 27 E CB 0.163 29.767 29.700 -0.160 0.000 0.885 27 E HN 0.488 nan 8.360 nan 0.000 0.500 28 G N 2.316 110.969 108.800 -0.244 0.000 2.153 28 G HA2 -0.347 3.613 3.960 0.000 0.000 0.252 28 G HA3 -0.347 3.613 3.960 0.000 0.000 0.252 28 G C 0.090 174.814 174.900 -0.293 0.000 0.994 28 G CA 1.275 46.286 45.100 -0.148 0.000 0.698 28 G HN 0.371 nan 8.290 nan 0.000 0.521 29 K N -1.941 118.084 120.400 -0.624 0.000 2.469 29 K HA 0.764 5.084 4.320 0.000 0.000 0.268 29 K C -0.336 175.860 176.600 -0.673 0.000 1.027 29 K CA -0.922 55.084 56.287 -0.467 0.000 0.893 29 K CB 0.792 33.179 32.500 -0.188 0.000 1.460 29 K HN 0.111 nan 8.250 nan 0.000 0.449 30 c N 1.048 119.488 118.600 -0.268 0.000 2.536 30 c HA 0.782 5.353 4.570 0.000 0.000 0.396 30 c C 0.118 174.254 174.090 0.076 0.000 1.279 30 c CA -0.012 56.258 56.329 -0.098 0.000 2.148 30 c CB 0.037 42.623 42.510 0.127 0.000 2.584 30 c HN 0.749 nan 8.230 nan 0.000 0.579 31 A N 5.265 128.052 122.820 -0.055 0.000 2.435 31 A HA 0.917 5.237 4.320 0.000 0.000 0.304 31 A C -2.796 174.753 177.584 -0.057 0.000 1.064 31 A CA -1.341 50.693 52.037 -0.005 0.000 0.727 31 A CB 1.340 20.250 19.000 -0.149 0.000 1.284 31 A HN 0.660 nan 8.150 nan 0.000 0.415 32 P HA 0.578 nan 4.420 nan 0.000 0.277 32 P C -1.131 176.014 177.300 -0.258 0.000 1.240 32 P CA 0.143 62.648 63.100 -0.992 0.000 0.798 32 P CB 0.713 31.587 31.700 -1.376 0.000 0.979 33 F N -0.311 119.320 119.950 -0.530 0.000 2.713 33 F HA 0.645 5.172 4.527 0.000 0.000 0.311 33 F C -2.079 173.438 175.800 -0.472 0.000 1.141 33 F CA -1.674 56.097 58.000 -0.382 0.000 0.939 33 F CB 0.660 39.510 39.000 -0.251 0.000 1.325 33 F HN -0.023 nan 8.300 nan 0.000 0.453 34 F N 2.724 122.570 119.950 -0.172 0.000 2.404 34 F HA 0.411 4.938 4.527 0.000 0.000 0.354 34 F C -0.576 175.150 175.800 -0.122 0.000 1.122 34 F CA -0.786 57.075 58.000 -0.232 0.000 1.080 34 F CB 0.976 39.921 39.000 -0.092 0.000 1.131 34 F HN 0.529 nan 8.300 nan 0.000 0.471 35 Y N 1.944 122.120 120.300 -0.206 0.000 2.308 35 Y HA 0.454 5.004 4.550 0.000 0.000 0.329 35 Y C 1.119 177.037 175.900 0.029 0.000 1.111 35 Y CA -1.114 56.946 58.100 -0.067 0.000 1.179 35 Y CB 1.797 40.158 38.460 -0.165 0.000 1.201 35 Y HN 0.680 nan 8.280 nan 0.000 0.483 36 G N 1.936 110.508 108.800 -0.379 0.000 2.572 36 G HA2 0.274 4.234 3.960 0.000 0.000 0.216 36 G HA3 0.274 4.234 3.960 0.000 0.000 0.216 36 G C 1.014 175.595 174.900 -0.530 0.000 1.133 36 G CA 0.451 45.332 45.100 -0.364 0.000 0.791 36 G HN 1.530 nan 8.290 nan 0.000 0.538 37 G N -1.837 106.294 108.800 -1.115 0.000 2.231 37 G HA2 -0.131 3.829 3.960 0.000 0.000 0.206 37 G HA3 -0.131 3.829 3.960 0.000 0.000 0.206 37 G C 0.332 174.995 174.900 -0.395 0.000 0.996 37 G CA 0.306 45.033 45.100 -0.622 0.000 0.645 37 G HN 1.593 nan 8.290 nan 0.000 0.498 38 c N -1.847 116.495 118.600 -0.430 0.000 3.311 38 c HA 0.995 5.565 4.570 0.000 0.000 0.325 38 c C 1.461 175.594 174.090 0.072 0.000 1.352 38 c CA 0.464 56.766 56.329 -0.045 0.000 1.308 38 c CB 1.486 43.972 42.510 -0.041 0.000 1.619 38 c HN 2.534 nan 8.230 nan 0.000 0.469 39 G N 1.003 109.892 108.800 0.148 0.000 2.552 39 G HA2 0.439 4.399 3.960 0.000 0.000 0.265 39 G HA3 0.439 4.399 3.960 0.000 0.000 0.265 39 G C 1.127 176.175 174.900 0.248 0.000 1.234 39 G CA 1.455 46.645 45.100 0.149 0.000 0.944 39 G HN 3.444 nan 8.290 nan 0.000 0.568 40 G N -0.711 108.203 108.800 0.190 0.000 2.553 40 G HA2 0.319 4.279 3.960 0.000 0.000 0.242 40 G HA3 0.319 4.279 3.960 0.000 0.000 0.242 40 G C -0.053 174.879 174.900 0.054 0.000 1.277 40 G CA 1.175 46.374 45.100 0.166 0.000 0.910 40 G HN 2.920 nan 8.290 nan 0.000 0.576 41 N N -2.088 116.602 118.700 -0.016 0.000 3.278 41 N HA 0.578 5.318 4.740 0.000 0.000 0.307 41 N C 0.744 176.186 175.510 -0.112 0.000 1.551 41 N CA -0.485 52.535 53.050 -0.050 0.000 0.794 41 N CB 0.483 38.940 38.487 -0.049 0.000 1.770 41 N HN 0.593 nan 8.380 nan 0.000 0.612 42 R N -1.293 119.143 120.500 -0.107 0.000 2.276 42 R HA 0.093 4.433 4.340 0.000 0.000 0.203 42 R C -0.027 176.079 176.300 -0.322 0.000 1.017 42 R CA 0.321 56.321 56.100 -0.167 0.000 1.010 42 R CB -0.450 29.804 30.300 -0.076 0.000 0.900 42 R HN 0.483 nan 8.270 nan 0.000 0.469 43 N N 1.925 120.492 118.700 -0.223 0.000 3.303 43 N HA -0.044 4.696 4.740 0.000 0.000 0.304 43 N C -1.293 174.047 175.510 -0.284 0.000 1.302 43 N CA 0.114 53.054 53.050 -0.184 0.000 1.213 43 N CB -0.305 38.212 38.487 0.051 0.000 1.481 43 N HN 0.023 nan 8.380 nan 0.000 0.546 44 N N 1.860 120.142 118.700 -0.696 0.000 2.571 44 N HA 0.206 4.946 4.740 0.000 0.000 0.286 44 N C -1.835 173.324 175.510 -0.586 0.000 1.138 44 N CA -0.244 52.606 53.050 -0.333 0.000 0.859 44 N CB 0.207 38.516 38.487 -0.298 0.000 1.414 44 N HN -0.044 nan 8.380 nan 0.000 0.529 45 F N 0.462 120.583 119.950 0.286 0.000 2.579 45 F HA 0.422 4.949 4.527 0.000 0.000 0.324 45 F C 1.397 177.378 175.800 0.301 0.000 1.058 45 F CA -0.859 57.306 58.000 0.276 0.000 0.944 45 F CB 1.360 40.518 39.000 0.262 0.000 1.245 45 F HN 0.199 nan 8.300 nan 0.000 0.477 46 D N -0.398 120.261 120.400 0.433 0.000 2.289 46 D HA 0.024 4.664 4.640 0.000 0.000 0.207 46 D C 0.711 177.215 176.300 0.340 0.000 0.966 46 D CA 1.085 55.274 54.000 0.315 0.000 0.868 46 D CB 0.055 40.970 40.800 0.193 0.000 0.943 46 D HN 0.576 nan 8.370 nan 0.000 0.514 47 T N -3.294 111.408 114.554 0.247 0.000 2.896 47 T HA 0.324 4.674 4.350 0.000 0.000 0.297 47 T C 0.730 175.117 174.700 -0.521 0.000 1.108 47 T CA -0.854 61.176 62.100 -0.116 0.000 1.004 47 T CB 2.775 71.595 68.868 -0.080 0.000 1.159 47 T HN -0.153 nan 8.240 nan 0.000 0.499 48 E N 0.396 119.845 120.200 -1.251 0.000 2.150 48 E HA -0.153 4.197 4.350 0.000 0.000 0.193 48 E C 1.542 177.821 176.600 -0.536 0.000 0.985 48 E CA 1.274 56.890 56.400 -1.306 0.000 0.814 48 E CB 0.043 28.734 29.700 -1.682 0.000 0.752 48 E HN 0.791 nan 8.360 nan 0.000 0.466 49 E N -0.434 119.547 120.200 -0.365 0.000 2.047 49 E HA -0.199 4.152 4.350 0.000 0.000 0.191 49 E C 1.862 178.400 176.600 -0.104 0.000 0.987 49 E CA 0.964 57.252 56.400 -0.187 0.000 0.799 49 E CB -0.226 29.402 29.700 -0.120 0.000 0.752 49 E HN 0.310 nan 8.360 nan 0.000 0.449 50 Y N 0.952 121.118 120.300 -0.222 0.000 2.293 50 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 50 Y C 2.321 177.957 175.900 -0.441 0.000 1.137 50 Y CA 0.412 58.383 58.100 -0.214 0.000 1.202 50 Y CB -0.601 37.811 38.460 -0.079 0.000 0.990 50 Y HN 0.153 nan 8.280 nan 0.000 0.537 51 c N -0.196 118.118 118.600 -0.477 0.000 2.453 51 c HA -0.181 4.389 4.570 0.000 0.000 0.277 51 c C 2.641 176.406 174.090 -0.542 0.000 1.262 51 c CA 1.300 57.121 56.329 -0.847 0.000 1.718 51 c CB -1.226 41.189 42.510 -0.159 0.000 2.031 51 c HN 0.537 nan 8.230 nan 0.000 0.480 52 M N 1.288 120.714 119.600 -0.290 0.000 2.117 52 M HA -0.065 4.415 4.480 0.000 0.000 0.262 52 M C 2.518 178.685 176.300 -0.222 0.000 1.065 52 M CA 2.078 57.274 55.300 -0.173 0.000 1.114 52 M CB -1.843 30.680 32.600 -0.128 0.000 1.361 52 M HN 0.564 nan 8.290 nan 0.000 0.408 53 A N -0.444 122.226 122.820 -0.250 0.000 1.940 53 A HA -0.083 4.237 4.320 0.000 0.000 0.219 53 A C 2.427 179.823 177.584 -0.313 0.000 1.176 53 A CA 1.924 53.831 52.037 -0.217 0.000 0.631 53 A CB -0.797 18.132 19.000 -0.118 0.000 0.814 53 A HN 0.327 nan 8.150 nan 0.000 0.446 54 V N -2.005 117.589 119.914 -0.533 0.000 2.379 54 V HA -0.165 3.955 4.120 0.000 0.000 0.243 54 V C 2.281 178.142 176.094 -0.390 0.000 1.035 54 V CA 1.846 63.837 62.300 -0.516 0.000 1.035 54 V CB -0.446 30.910 31.823 -0.778 0.000 0.673 54 V HN 0.668 nan 8.190 nan 0.000 0.457 55 c N -0.464 117.872 118.600 -0.439 0.000 2.820 55 c HA 0.545 5.115 4.570 0.000 0.000 0.323 55 c C 1.498 175.247 174.090 -0.568 0.000 1.279 55 c CA -0.144 55.893 56.329 -0.486 0.000 1.790 55 c CB -0.577 41.660 42.510 -0.455 0.000 2.328 55 c HN 0.579 nan 8.230 nan 0.000 0.579 56 G N 0.000 108.643 108.800 -0.261 0.000 5.446 56 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 56 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 56 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 56 G HN 0.000 nan 8.290 nan 0.000 0.925