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 2p3u_1_A DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE L 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.600 176.600 0.000 0.000 0.988 87 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 87 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 88 L N 0.101 121.326 121.223 0.003 0.000 5.531 88 L HA -0.481 3.859 4.340 -0.000 0.000 0.053 88 L C 1.610 178.484 176.870 0.007 0.000 2.831 88 L CA 2.052 56.896 54.840 0.007 0.000 1.552 88 L CB -1.610 40.454 42.059 0.008 0.000 2.889 88 L HN 0.267 nan 8.230 nan 0.000 0.964 89 c N -0.083 118.521 118.600 0.006 0.000 2.437 89 c HA -0.064 4.506 4.570 -0.000 0.000 0.283 89 c C 2.657 176.746 174.090 -0.001 0.000 1.424 89 c CA 1.175 57.507 56.329 0.005 0.000 1.782 89 c CB -0.925 41.584 42.510 -0.002 0.000 1.833 89 c HN 0.590 nan 8.230 nan 0.000 0.532 90 S N -0.015 115.683 115.700 -0.004 0.000 2.527 90 S HA 0.068 4.538 4.470 -0.000 0.000 0.222 90 S C 0.451 175.050 174.600 -0.002 0.000 0.985 90 S CA 0.206 58.403 58.200 -0.005 0.000 0.921 90 S CB -0.132 63.063 63.200 -0.008 0.000 0.772 90 S HN 0.491 nan 8.310 nan 0.000 0.529 91 L N 3.004 124.227 121.223 0.000 0.000 2.288 91 L HA 0.363 4.703 4.340 -0.000 0.000 0.283 91 L C -0.299 176.572 176.870 0.002 0.000 1.072 91 L CA 0.022 54.862 54.840 0.001 0.000 0.862 91 L CB -0.447 41.613 42.059 0.002 0.000 1.245 91 L HN -0.028 nan 8.230 nan 0.000 0.432 92 D N 3.449 123.850 120.400 0.001 0.000 2.686 92 D HA -0.303 4.337 4.640 -0.000 0.000 0.235 92 D C 0.751 177.053 176.300 0.003 0.000 1.160 92 D CA 1.373 55.374 54.000 0.001 0.000 0.645 92 D CB -0.969 39.831 40.800 -0.000 0.000 1.039 92 D HN 0.913 nan 8.370 nan 0.000 0.423 93 N N -0.998 117.705 118.700 0.005 0.000 2.708 93 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 93 N C 0.964 176.483 175.510 0.015 0.000 1.123 93 N CA 2.349 55.406 53.050 0.012 0.000 0.739 93 N CB -1.241 37.252 38.487 0.011 0.000 1.113 93 N HN 1.130 nan 8.380 nan 0.000 0.561 94 G N -0.329 108.478 108.800 0.012 0.000 2.168 94 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 94 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 94 G C 0.458 175.365 174.900 0.011 0.000 0.997 94 G CA 1.031 46.139 45.100 0.014 0.000 0.708 94 G HN 0.985 nan 8.290 nan 0.000 0.520 95 D N -2.872 117.531 120.400 0.005 0.000 3.006 95 D HA -0.197 4.443 4.640 -0.000 0.000 0.205 95 D C 0.837 177.135 176.300 -0.005 0.000 1.075 95 D CA 1.258 55.258 54.000 -0.000 0.000 1.000 95 D CB -1.735 39.065 40.800 0.001 0.000 1.097 95 D HN 0.867 nan 8.370 nan 0.000 0.426 96 c N 0.413 119.012 118.600 -0.001 0.000 2.605 96 c HA 0.225 4.795 4.570 -0.000 0.000 0.404 96 c C 1.944 176.012 174.090 -0.037 0.000 1.284 96 c CA -0.680 55.642 56.329 -0.012 0.000 2.199 96 c CB 0.892 43.408 42.510 0.010 0.000 2.647 96 c HN 0.230 nan 8.230 nan 0.000 0.604 97 D N -0.094 120.265 120.400 -0.068 0.000 2.117 97 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 97 D C 1.600 177.810 176.300 -0.149 0.000 0.982 97 D CA 1.601 55.538 54.000 -0.105 0.000 0.828 97 D CB 0.298 41.017 40.800 -0.134 0.000 0.967 97 D HN 0.722 nan 8.370 nan 0.000 0.464 98 Q N -1.527 118.156 119.800 -0.195 0.000 2.964 98 Q HA 0.233 4.573 4.340 -0.000 0.000 0.209 98 Q C -0.416 175.541 176.000 -0.072 0.000 1.114 98 Q CA -0.714 54.921 55.803 -0.280 0.000 0.368 98 Q CB 0.251 28.580 28.738 -0.682 0.000 5.277 98 Q HN -0.031 nan 8.270 nan 0.000 0.295 99 F N 1.179 121.122 119.950 -0.012 0.000 2.529 99 F HA 0.221 4.748 4.527 0.000 0.000 0.365 99 F C 0.240 176.087 175.800 0.078 0.000 1.102 99 F CA -1.255 56.774 58.000 0.049 0.000 1.271 99 F CB 0.338 39.390 39.000 0.088 0.000 1.120 99 F HN 0.234 nan 8.300 nan 0.000 0.579 100 c N 5.096 123.869 118.600 0.289 0.000 2.408 100 c HA 0.570 5.140 4.570 -0.000 0.000 0.321 100 c C -0.579 173.622 174.090 0.185 0.000 1.245 100 c CA -0.356 56.087 56.329 0.191 0.000 1.523 100 c CB 0.110 42.673 42.510 0.089 0.000 2.178 100 c HN 0.830 nan 8.230 nan 0.000 0.488 101 H N 2.556 121.655 119.070 0.048 0.000 2.690 101 H HA 0.370 4.926 4.556 -0.000 0.000 0.368 101 H C -0.904 174.435 175.328 0.019 0.000 1.150 101 H CA -0.447 55.617 56.048 0.026 0.000 1.174 101 H CB 2.075 31.852 29.762 0.024 0.000 1.684 101 H HN 0.649 nan 8.280 nan 0.000 0.538 102 E N 1.918 122.169 120.200 0.085 0.000 2.134 102 E HA 0.196 4.546 4.350 -0.000 0.000 0.278 102 E C -0.606 176.033 176.600 0.064 0.000 0.959 102 E CA -0.424 56.010 56.400 0.057 0.000 0.783 102 E CB 2.193 31.904 29.700 0.018 0.000 1.095 102 E HN 0.450 nan 8.360 nan 0.000 0.399 103 E N 3.239 123.472 120.200 0.056 0.000 2.275 103 E HA 0.058 4.408 4.350 -0.000 0.000 0.270 103 E C -0.709 175.908 176.600 0.029 0.000 0.882 103 E CA -0.451 55.976 56.400 0.045 0.000 0.758 103 E CB 0.870 30.598 29.700 0.047 0.000 1.195 103 E HN 0.440 nan 8.360 nan 0.000 0.419 104 Q N 3.416 123.230 119.800 0.022 0.000 2.434 104 Q HA -0.352 3.988 4.340 -0.000 0.000 0.299 104 Q C -0.148 175.861 176.000 0.015 0.000 1.286 104 Q CA 1.140 56.953 55.803 0.016 0.000 0.872 104 Q CB -1.618 27.128 28.738 0.014 0.000 1.193 104 Q HN 0.960 nan 8.270 nan 0.000 0.466 105 N N -1.071 117.638 118.700 0.015 0.000 2.741 105 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 105 N C -1.214 174.305 175.510 0.015 0.000 1.115 105 N CA 0.757 53.814 53.050 0.013 0.000 0.724 105 N CB -0.316 38.177 38.487 0.009 0.000 1.090 105 N HN 0.313 nan 8.380 nan 0.000 0.558 106 S N -0.378 115.334 115.700 0.020 0.000 2.568 106 S HA 0.515 4.985 4.470 -0.000 0.000 0.293 106 S C -0.062 174.556 174.600 0.031 0.000 1.089 106 S CA -0.629 57.584 58.200 0.021 0.000 0.945 106 S CB 2.873 66.085 63.200 0.020 0.000 1.077 106 S HN 0.131 nan 8.310 nan 0.000 0.485 107 V N 2.558 122.490 119.914 0.030 0.000 2.555 107 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 107 V C -0.403 175.719 176.094 0.048 0.000 1.044 107 V CA -0.147 62.178 62.300 0.041 0.000 1.026 107 V CB 1.178 33.020 31.823 0.033 0.000 0.981 107 V HN 0.648 nan 8.190 nan 0.000 0.480 108 V N 4.661 124.619 119.914 0.072 0.000 2.444 108 V HA 0.353 4.473 4.120 -0.000 0.000 0.294 108 V C -0.078 176.068 176.094 0.087 0.000 1.022 108 V CA -0.567 61.772 62.300 0.065 0.000 0.850 108 V CB 1.595 33.452 31.823 0.058 0.000 0.992 108 V HN 0.989 nan 8.190 nan 0.000 0.426 109 c N 3.960 122.595 118.600 0.059 0.000 2.398 109 c HA 0.896 5.466 4.570 -0.000 0.000 0.364 109 c C 0.781 174.903 174.090 0.053 0.000 1.219 109 c CA -0.287 56.080 56.329 0.062 0.000 2.312 109 c CB 0.909 43.433 42.510 0.023 0.000 2.428 109 c HN 1.051 nan 8.230 nan 0.000 0.564 110 S N 0.324 116.067 115.700 0.073 0.000 2.688 110 S HA 0.821 5.291 4.470 -0.000 0.000 0.275 110 S C -1.171 173.366 174.600 -0.105 0.000 1.175 110 S CA -0.651 57.581 58.200 0.054 0.000 0.818 110 S CB 0.761 64.047 63.200 0.144 0.000 1.157 110 S HN 0.815 nan 8.310 nan 0.000 0.482 111 c N 0.810 119.326 118.600 -0.141 0.000 2.889 111 c HA 0.959 5.529 4.570 -0.000 0.000 0.307 111 c C 0.954 174.856 174.090 -0.312 0.000 1.251 111 c CA -0.479 55.594 56.329 -0.427 0.000 1.593 111 c CB 1.039 43.432 42.510 -0.195 0.000 2.104 111 c HN 1.241 nan 8.230 nan 0.000 0.476 112 A N 1.247 123.780 122.820 -0.479 0.000 2.448 112 A HA 0.405 4.725 4.320 -0.000 0.000 0.239 112 A C 0.354 178.060 177.584 0.203 0.000 1.080 112 A CA 0.006 52.058 52.037 0.026 0.000 0.779 112 A CB 0.133 19.138 19.000 0.009 0.000 1.026 112 A HN 0.881 nan 8.150 nan 0.000 0.499 113 R N -0.050 120.580 120.500 0.217 0.000 2.585 113 R HA 0.307 4.647 4.340 -0.000 0.000 0.275 113 R C 1.213 177.612 176.300 0.165 0.000 1.018 113 R CA 1.242 57.440 56.100 0.163 0.000 1.072 113 R CB -0.018 30.356 30.300 0.123 0.000 0.953 113 R HN 1.545 nan 8.270 nan 0.000 0.419 114 G N 1.514 110.367 108.800 0.087 0.000 2.176 114 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.232 114 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.232 114 G C -0.555 174.235 174.900 -0.182 0.000 0.986 114 G CA -0.366 44.710 45.100 -0.041 0.000 0.643 114 G HN 0.569 nan 8.290 nan 0.000 0.522 115 Y N 0.757 121.044 120.300 -0.021 0.000 2.524 115 Y HA 0.648 5.198 4.550 -0.000 0.000 0.344 115 Y C 0.717 176.597 175.900 -0.033 0.000 1.012 115 Y CA -0.093 57.984 58.100 -0.039 0.000 1.068 115 Y CB 2.251 40.667 38.460 -0.074 0.000 1.249 115 Y HN 0.280 nan 8.280 nan 0.000 0.468 116 T N 0.143 114.771 114.554 0.123 0.000 2.856 116 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 116 T C -0.984 173.749 174.700 0.056 0.000 1.008 116 T CA -0.882 61.258 62.100 0.066 0.000 0.997 116 T CB 1.421 70.308 68.868 0.031 0.000 0.992 116 T HN 0.452 nan 8.240 nan 0.000 0.454 117 L N 3.092 124.333 121.223 0.030 0.000 2.455 117 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 117 L C 0.729 177.607 176.870 0.012 0.000 1.174 117 L CA 0.213 55.060 54.840 0.011 0.000 0.869 117 L CB -0.280 41.782 42.059 0.005 0.000 1.130 117 L HN 1.045 nan 8.230 nan 0.000 0.474 118 A N 3.463 126.287 122.820 0.008 0.000 2.310 118 A HA 0.107 4.427 4.320 -0.000 0.000 0.260 118 A C 1.047 178.633 177.584 0.004 0.000 1.112 118 A CA 0.335 52.376 52.037 0.007 0.000 0.804 118 A CB -0.087 18.916 19.000 0.004 0.000 1.081 118 A HN 0.927 nan 8.150 nan 0.000 0.499 119 D N -0.306 120.096 120.400 0.003 0.000 2.221 119 D HA -0.201 4.439 4.640 -0.000 0.000 0.204 119 D C 1.256 177.557 176.300 0.002 0.000 0.982 119 D CA 1.882 55.883 54.000 0.002 0.000 0.857 119 D CB -0.064 40.737 40.800 0.001 0.000 0.934 119 D HN 0.646 nan 8.370 nan 0.000 0.475 120 N N -0.432 118.268 118.700 0.001 0.000 2.521 120 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 120 N C 1.476 176.987 175.510 0.001 0.000 1.146 120 N CA 0.968 54.018 53.050 0.000 0.000 0.893 120 N CB -0.263 38.224 38.487 -0.001 0.000 0.975 120 N HN 0.228 nan 8.380 nan 0.000 0.451 121 G N -0.248 108.552 108.800 0.001 0.000 2.155 121 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 121 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 121 G C 0.720 175.620 174.900 -0.000 0.000 0.983 121 G CA 0.912 46.013 45.100 0.002 0.000 0.676 121 G HN 0.542 nan 8.290 nan 0.000 0.528 122 K N -0.831 119.565 120.400 -0.006 0.000 2.567 122 K HA 0.555 4.875 4.320 -0.000 0.000 0.199 122 K C 1.371 177.953 176.600 -0.029 0.000 1.412 122 K CA 0.410 56.690 56.287 -0.013 0.000 1.020 122 K CB 0.560 33.055 32.500 -0.009 0.000 1.487 122 K HN 0.541 nan 8.250 nan 0.000 0.531 123 A N 1.099 123.905 122.820 -0.023 0.000 2.304 123 A HA 0.405 4.725 4.320 -0.000 0.000 0.271 123 A C -0.341 177.223 177.584 -0.032 0.000 1.091 123 A CA -0.275 51.743 52.037 -0.031 0.000 0.812 123 A CB 0.358 19.350 19.000 -0.014 0.000 1.056 123 A HN 0.378 nan 8.150 nan 0.000 0.489 124 c N 2.406 120.979 118.600 -0.045 0.000 2.345 124 c HA 0.569 5.139 4.570 -0.000 0.000 0.323 124 c C -0.321 173.856 174.090 0.146 0.000 1.276 124 c CA -0.595 55.728 56.329 -0.011 0.000 1.543 124 c CB -0.168 42.209 42.510 -0.223 0.000 2.211 124 c HN 0.584 nan 8.230 nan 0.000 0.493 125 I N 4.870 125.550 120.570 0.183 0.000 2.378 125 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 125 I C -2.278 173.894 176.117 0.092 0.000 0.992 125 I CA -3.019 58.363 61.300 0.137 0.000 1.154 125 I CB 1.249 39.277 38.000 0.047 0.000 1.315 125 I HN 0.260 nan 8.210 nan 0.000 0.448 126 P HA 0.095 nan 4.420 nan 0.000 0.268 126 P C 1.031 178.202 177.300 -0.216 0.000 1.204 126 P CA 0.101 62.966 63.100 -0.392 0.000 0.768 126 P CB 0.553 32.044 31.700 -0.347 0.000 0.842 127 T N 0.147 114.566 114.554 -0.226 0.000 2.978 127 T HA 0.226 4.576 4.350 -0.000 0.000 0.262 127 T C 0.911 175.547 174.700 -0.106 0.000 1.063 127 T CA 0.790 62.818 62.100 -0.120 0.000 1.140 127 T CB -0.357 68.458 68.868 -0.089 0.000 0.886 127 T HN 0.472 nan 8.240 nan 0.000 0.470 128 G N 1.403 110.123 108.800 -0.134 0.000 2.827 128 G HA2 0.640 4.600 3.960 -0.000 0.000 0.296 128 G HA3 0.640 4.600 3.960 -0.000 0.000 0.296 128 G C -3.017 171.811 174.900 -0.119 0.000 1.362 128 G CA -1.422 43.621 45.100 -0.096 0.000 0.809 128 G HN 0.156 nan 8.290 nan 0.000 0.522 129 P HA 0.213 nan 4.420 nan 0.000 0.272 129 P C -1.032 176.229 177.300 -0.065 0.000 1.223 129 P CA 0.161 63.168 63.100 -0.154 0.000 0.784 129 P CB 0.189 31.845 31.700 -0.073 0.000 0.923 130 Y N -1.478 118.789 120.300 -0.054 0.000 3.027 130 Y HA -0.167 4.383 4.550 0.000 0.000 0.195 130 Y C -1.276 174.587 175.900 -0.062 0.000 1.381 130 Y CA -0.235 57.839 58.100 -0.042 0.000 1.015 130 Y CB -2.704 35.740 38.460 -0.026 0.000 1.329 130 Y HN 0.419 nan 8.280 nan 0.000 0.462 131 P HA 0.208 nan 4.420 nan 0.000 0.269 131 P C 0.482 177.803 177.300 0.034 0.000 1.215 131 P CA -0.067 62.947 63.100 -0.144 0.000 0.780 131 P CB 0.668 32.105 31.700 -0.439 0.000 0.898 132 C N -0.571 118.789 119.300 0.100 0.000 2.679 132 C HA 0.548 5.008 4.460 -0.000 0.000 0.417 132 C C 1.637 176.755 174.990 0.213 0.000 1.302 132 C CA 0.512 59.630 59.018 0.167 0.000 1.973 132 C CB -0.981 26.866 27.740 0.179 0.000 2.715 132 C HN 1.021 nan 8.230 nan 0.000 0.628 133 G N 1.815 110.699 108.800 0.140 0.000 2.184 133 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.264 133 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.264 133 G C -0.140 174.821 174.900 0.101 0.000 0.975 133 G CA 0.447 45.613 45.100 0.110 0.000 0.642 133 G HN 0.848 nan 8.290 nan 0.000 0.536 134 K N 1.107 121.577 120.400 0.117 0.000 2.235 134 K HA 0.409 4.729 4.320 -0.000 0.000 0.266 134 K C 0.719 177.368 176.600 0.082 0.000 0.980 134 K CA -0.479 55.864 56.287 0.092 0.000 0.849 134 K CB 1.291 33.845 32.500 0.090 0.000 1.098 134 K HN 0.538 nan 8.250 nan 0.000 0.445 135 Q N 0.756 120.594 119.800 0.063 0.000 2.395 135 Q HA 0.023 4.362 4.340 -0.000 0.000 0.271 135 Q C 0.093 176.136 176.000 0.071 0.000 1.026 135 Q CA 0.503 56.343 55.803 0.061 0.000 0.900 135 Q CB 0.255 29.019 28.738 0.043 0.000 1.266 135 Q HN 0.525 nan 8.270 nan 0.000 0.430 136 T N 0.968 115.576 114.554 0.090 0.000 3.005 136 T HA 0.542 4.892 4.350 -0.000 0.000 0.323 136 T C -0.090 174.657 174.700 0.079 0.000 1.131 136 T CA -0.527 61.646 62.100 0.122 0.000 0.977 136 T CB -0.209 68.777 68.868 0.198 0.000 1.055 136 T HN 0.319 nan 8.240 nan 0.000 0.562 137 L N 0.000 121.252 121.223 0.049 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 137 L CA 0.000 54.860 54.840 0.033 0.000 0.813 137 L CB 0.000 42.073 42.059 0.023 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502