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 2k04_1_B DATA FIRST_RESID 101 DATA SEQUENCE MEGISIYTSD NYTEEMGSGD YDSMKEPAFR EENANFNK 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 101 M HA 0.000 4.469 4.480 -0.018 0.000 0.227 101 M C 0.000 176.291 176.300 -0.015 0.000 1.140 101 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 101 M CB 0.000 32.601 32.600 0.002 0.000 1.302 102 E N 3.090 123.284 120.200 -0.011 0.000 2.354 102 E HA 0.128 4.468 4.350 -0.016 0.000 0.269 102 E C -0.581 176.004 176.600 -0.026 0.000 1.036 102 E CA -0.051 56.339 56.400 -0.016 0.000 0.876 102 E CB 0.636 30.329 29.700 -0.013 0.000 1.009 102 E HN 0.034 8.394 8.360 -0.001 0.000 0.416 103 G N 0.385 109.168 108.800 -0.027 0.000 2.404 103 G HA2 0.018 3.961 3.960 -0.027 0.000 0.298 103 G HA3 0.018 3.950 3.960 -0.046 0.000 0.298 103 G C -0.456 174.427 174.900 -0.027 0.000 1.577 103 G CA -0.656 44.425 45.100 -0.032 0.000 0.847 103 G HN -0.262 8.015 8.290 -0.023 0.000 0.598 104 I N -0.943 119.614 120.570 -0.022 0.000 2.142 104 I HA -0.106 4.057 4.170 -0.013 0.000 0.240 104 I C 0.488 176.595 176.117 -0.017 0.000 1.078 104 I CA 1.419 62.710 61.300 -0.015 0.000 1.343 104 I CB 0.587 38.582 38.000 -0.009 0.000 1.046 104 I HN -0.061 8.136 8.210 -0.022 0.000 0.405 105 S N -2.622 113.064 115.700 -0.023 0.000 2.543 105 S HA 0.120 4.573 4.470 -0.027 0.000 0.274 105 S C -0.827 173.743 174.600 -0.050 0.000 1.149 105 S CA -0.406 57.779 58.200 -0.025 0.000 0.866 105 S CB 0.863 64.060 63.200 -0.005 0.000 1.111 105 S HN -0.682 7.612 8.310 -0.027 0.000 0.457 106 I N -0.581 119.945 120.570 -0.074 0.000 3.503 106 I HA 0.357 4.389 4.170 -0.230 0.000 0.240 106 I C -0.454 175.618 176.117 -0.075 0.000 1.315 106 I CA -0.900 60.300 61.300 -0.167 0.000 0.759 106 I CB 0.310 38.187 38.000 -0.205 0.000 1.733 106 I HN 0.060 8.237 8.210 -0.055 0.000 0.854 107 Y N -0.217 120.081 120.300 -0.003 0.000 2.677 107 Y HA -0.090 4.461 4.550 0.003 0.000 0.335 107 Y C 0.000 175.904 175.900 0.006 0.000 1.162 107 Y CA -0.439 57.661 58.100 0.001 0.000 1.483 107 Y CB -1.597 36.863 38.460 0.001 0.000 1.209 107 Y HN 0.032 7.960 8.280 -0.587 0.000 0.528 108 T N 7.498 122.142 114.554 0.149 0.000 3.182 108 T HA -0.093 4.298 4.350 0.069 0.000 0.274 108 T C 0.087 174.836 174.700 0.082 0.000 0.997 108 T CA 0.749 62.901 62.100 0.086 0.000 1.082 108 T CB -1.374 67.528 68.868 0.058 0.000 1.005 108 T HN 0.159 8.491 8.240 0.153 0.000 0.688 109 S N 4.940 120.692 115.700 0.087 0.000 3.644 109 S HA -0.273 4.246 4.470 0.080 0.000 0.584 109 S C -0.134 174.517 174.600 0.084 0.000 0.658 109 S CA 0.833 59.079 58.200 0.077 0.000 1.414 109 S CB -0.085 63.146 63.200 0.052 0.000 0.901 109 S HN 0.255 8.590 8.310 0.093 0.031 0.867 110 D N 5.360 125.826 120.400 0.110 0.000 2.123 110 D HA -0.160 4.521 4.640 0.068 0.000 0.200 110 D C 0.026 176.383 176.300 0.095 0.000 0.976 110 D CA 1.445 55.505 54.000 0.101 0.000 0.831 110 D CB 0.340 41.221 40.800 0.136 0.000 0.974 110 D HN 0.464 8.912 8.370 0.131 0.000 0.469 111 N N -1.298 117.466 118.700 0.106 0.000 2.573 111 N HA -0.306 4.487 4.740 0.088 0.000 0.275 111 N C -2.100 173.473 175.510 0.106 0.000 1.208 111 N CA 0.404 53.506 53.050 0.086 0.000 0.688 111 N CB -0.875 37.638 38.487 0.043 0.000 0.882 111 N HN 0.038 8.486 8.380 0.112 0.000 0.548 112 Y N 3.587 123.896 120.300 0.015 0.000 2.393 112 Y HA 0.110 4.834 4.550 0.003 -0.172 0.338 112 Y C 0.635 176.539 175.900 0.007 0.000 1.029 112 Y CA -0.126 57.980 58.100 0.010 0.000 1.239 112 Y CB 0.789 39.261 38.460 0.019 0.000 1.170 112 Y HN -0.155 8.262 8.280 0.229 0.000 0.515 113 T N 11.084 125.274 114.554 -0.608 0.000 2.738 113 T HA 0.075 4.258 4.350 -0.278 0.000 0.294 113 T C -0.816 173.429 174.700 -0.758 0.000 0.914 113 T CA -0.057 61.741 62.100 -0.504 0.000 1.052 113 T CB 0.097 68.767 68.868 -0.330 0.000 0.897 113 T HN 0.185 8.066 8.240 -0.597 0.000 0.522 114 E N 6.460 126.431 120.200 -0.381 0.000 2.606 114 E HA -0.254 4.029 4.350 -0.111 0.000 0.248 114 E C -0.518 175.993 176.600 -0.148 0.000 1.005 114 E CA 0.867 57.159 56.400 -0.180 0.000 0.946 114 E CB -0.107 29.575 29.700 -0.029 0.000 0.928 114 E HN 0.232 8.455 8.360 -0.228 0.000 0.494 115 E N 7.721 127.866 120.200 -0.092 0.000 2.489 115 E HA 0.138 4.459 4.350 -0.050 0.000 0.232 115 E C -1.076 175.540 176.600 0.027 0.000 0.990 115 E CA -0.987 55.389 56.400 -0.038 0.000 0.768 115 E CB 0.341 30.015 29.700 -0.044 0.000 1.270 115 E HN 0.211 8.551 8.360 -0.033 0.000 0.423 116 M N 1.971 121.584 119.600 0.022 0.000 4.046 116 M HA -0.171 4.324 4.480 0.025 0.000 0.157 116 M C 0.311 176.644 176.300 0.055 0.000 1.532 116 M CA -0.087 55.235 55.300 0.036 0.000 1.097 116 M CB 0.156 32.779 32.600 0.038 0.000 1.346 116 M HN 0.284 8.576 8.290 0.004 0.000 0.191 117 G N 1.706 110.533 108.800 0.045 0.000 2.920 117 G HA2 -0.182 3.818 3.960 0.066 0.000 0.208 117 G HA3 -0.182 3.803 3.960 0.042 0.000 0.208 117 G C -0.806 174.124 174.900 0.050 0.000 1.159 117 G CA -0.351 44.780 45.100 0.051 0.000 0.784 117 G HN 0.367 8.677 8.290 0.033 0.000 0.535 118 S N -2.450 113.280 115.700 0.050 0.000 3.795 118 S HA -0.219 4.286 4.470 0.058 0.000 0.639 118 S C -0.494 174.133 174.600 0.045 0.000 2.014 118 S CA 0.760 58.993 58.200 0.055 0.000 2.183 118 S CB 0.338 63.576 63.200 0.062 0.000 0.328 118 S HN -0.500 7.757 8.310 0.047 0.081 1.794 119 G N -0.850 107.980 108.800 0.051 0.000 4.818 119 G HA2 0.071 4.048 3.960 0.027 0.000 0.253 119 G HA3 0.071 4.044 3.960 0.021 0.000 0.253 119 G C -1.731 173.190 174.900 0.035 0.000 0.986 119 G CA -0.085 45.035 45.100 0.033 0.000 0.785 119 G HN -0.062 8.271 8.290 0.071 0.000 0.325 120 D N -1.590 118.849 120.400 0.066 0.000 10.657 120 D HA -0.232 4.468 4.640 0.100 0.000 0.325 120 D C -1.542 174.822 176.300 0.108 0.000 3.084 120 D CA 0.461 54.510 54.000 0.081 0.000 2.723 120 D CB 0.206 41.033 40.800 0.046 0.000 1.185 120 D HN -0.353 8.064 8.370 0.078 0.000 0.923 121 Y N 4.359 124.659 120.300 0.000 0.000 2.453 121 Y HA 0.087 4.638 4.550 0.002 0.000 0.273 121 Y C -0.811 175.089 175.900 -0.000 0.000 1.130 121 Y CA 0.815 58.915 58.100 0.000 0.000 1.271 121 Y CB 0.922 39.382 38.460 -0.001 0.000 1.253 121 Y HN 0.407 8.820 8.280 0.222 0.000 0.512 122 D N -2.011 118.526 120.400 0.228 0.000 2.795 122 D HA 0.061 4.746 4.640 0.075 0.000 0.206 122 D C -1.147 175.203 176.300 0.083 0.000 1.278 122 D CA 0.540 54.616 54.000 0.125 0.000 0.839 122 D CB 0.887 41.776 40.800 0.147 0.000 1.700 122 D HN -0.446 8.074 8.370 0.251 0.000 0.549 123 S N 3.406 119.136 115.700 0.050 0.000 3.245 123 S HA -0.250 4.234 4.470 0.024 0.000 0.631 123 S C -0.992 173.620 174.600 0.021 0.000 2.821 123 S CA 1.289 59.507 58.200 0.029 0.000 3.266 123 S CB 0.200 63.414 63.200 0.024 0.000 0.314 123 S HN 0.382 8.719 8.310 0.044 0.000 1.621 124 M N -2.371 117.232 119.600 0.005 0.000 2.949 124 M HA 0.280 4.757 4.480 -0.006 0.000 0.270 124 M C -2.288 173.999 176.300 -0.021 0.000 1.221 124 M CA 0.165 55.461 55.300 -0.006 0.000 0.818 124 M CB 2.490 35.087 32.600 -0.005 0.000 1.635 124 M HN 0.124 8.415 8.290 0.001 0.000 0.492 125 K N 0.112 120.493 120.400 -0.033 0.000 2.578 125 K HA 0.311 4.606 4.320 -0.040 0.000 0.287 125 K C -1.843 174.724 176.600 -0.054 0.000 1.010 125 K CA 0.109 56.369 56.287 -0.045 0.000 0.889 125 K CB 1.905 34.371 32.500 -0.057 0.000 1.514 125 K HN 0.135 8.365 8.250 -0.033 0.000 0.424 126 E N 1.840 122.001 120.200 -0.064 0.000 2.291 126 E HA 0.404 4.702 4.350 -0.086 0.000 0.276 126 E C -2.329 174.208 176.600 -0.103 0.000 0.896 126 E CA -1.419 54.934 56.400 -0.079 0.000 0.774 126 E CB 1.402 31.066 29.700 -0.060 0.000 1.227 126 E HN 0.228 8.551 8.360 -0.063 0.000 0.413 127 P HA 0.146 4.468 4.420 -0.163 0.000 0.276 127 P C -1.300 175.869 177.300 -0.218 0.000 1.252 127 P CA -0.046 62.930 63.100 -0.208 0.000 0.802 127 P CB 1.162 32.674 31.700 -0.312 0.000 1.035 128 A N -1.038 121.671 122.820 -0.186 0.000 2.630 128 A HA 0.083 4.369 4.320 -0.057 0.000 0.287 128 A C 0.192 177.826 177.584 0.082 0.000 1.040 128 A CA -0.144 51.858 52.037 -0.060 0.000 0.971 128 A CB 0.651 19.652 19.000 0.003 0.000 1.241 128 A HN 0.459 8.509 8.150 -0.167 0.000 0.558 129 F N -3.804 116.134 119.950 -0.018 0.000 2.565 129 F HA -0.434 4.082 4.527 -0.018 0.000 0.684 129 F C -0.311 175.479 175.800 -0.016 0.000 0.487 129 F CA 1.909 59.899 58.000 -0.017 0.000 0.725 129 F CB -0.972 38.019 39.000 -0.015 0.000 1.613 129 F HN -0.085 7.899 8.300 -0.419 0.065 0.264 130 R N 3.283 123.889 120.500 0.178 0.000 2.484 130 R HA -0.117 4.273 4.340 0.084 0.000 0.293 130 R C -0.498 175.826 176.300 0.040 0.000 1.023 130 R CA -0.114 56.039 56.100 0.088 0.000 1.037 130 R CB 0.906 31.247 30.300 0.069 0.000 0.951 130 R HN -0.253 8.076 8.270 0.226 0.076 0.418 131 E N 4.368 124.584 120.200 0.026 0.000 2.418 131 E HA -0.111 4.232 4.350 -0.011 0.000 0.261 131 E C -0.645 175.948 176.600 -0.012 0.000 1.070 131 E CA 0.213 56.613 56.400 0.000 0.000 0.931 131 E CB 0.249 29.948 29.700 -0.000 0.000 0.954 131 E HN 0.004 8.384 8.360 0.033 0.000 0.439 132 E N 1.713 121.893 120.200 -0.033 0.000 2.325 132 E HA 0.092 4.424 4.350 -0.030 0.000 0.248 132 E C -1.339 175.219 176.600 -0.069 0.000 0.912 132 E CA -0.309 56.063 56.400 -0.047 0.000 0.782 132 E CB 0.558 30.222 29.700 -0.061 0.000 1.264 132 E HN 0.099 8.434 8.360 -0.041 0.000 0.417 133 N N 5.462 124.131 118.700 -0.052 0.000 2.197 133 N HA -0.098 4.599 4.740 -0.072 0.000 0.184 133 N C -0.561 174.875 175.510 -0.123 0.000 1.030 133 N CA 1.545 54.559 53.050 -0.060 0.000 0.851 133 N CB 0.505 38.987 38.487 -0.008 0.000 1.003 133 N HN 0.078 8.441 8.380 -0.029 0.000 0.430 134 A N -0.509 122.269 122.820 -0.071 0.000 2.527 134 A HA 0.143 4.319 4.320 -0.240 0.000 0.313 134 A C -1.235 176.196 177.584 -0.255 0.000 1.410 134 A CA -0.244 51.739 52.037 -0.089 0.000 1.060 134 A CB -1.103 18.023 19.000 0.211 0.000 1.137 134 A HN -0.009 8.130 8.150 -0.018 0.000 0.542 135 N N 3.773 122.081 118.700 -0.654 0.000 2.746 135 N HA 0.110 4.724 4.740 -0.210 0.000 0.250 135 N C -1.133 174.026 175.510 -0.585 0.000 1.146 135 N CA -0.183 52.608 53.050 -0.432 0.000 0.828 135 N CB 0.470 38.801 38.487 -0.260 0.000 1.158 135 N HN -0.270 7.494 8.380 -1.026 0.000 0.519 136 F N 3.154 123.105 119.950 0.000 0.000 2.307 136 F HA 0.209 4.738 4.527 0.003 0.000 0.369 136 F C -0.534 175.267 175.800 0.003 0.000 1.076 136 F CA -0.735 57.267 58.000 0.002 0.000 1.149 136 F CB -0.120 38.882 39.000 0.002 0.000 1.410 136 F HN 0.265 8.595 8.300 0.050 0.000 0.481 137 N N 1.848 120.612 118.700 0.106 0.000 2.555 137 N HA 0.104 4.895 4.740 0.085 0.000 0.265 137 N C -2.087 173.451 175.510 0.047 0.000 1.135 137 N CA -0.508 52.584 53.050 0.069 0.000 0.925 137 N CB 2.193 40.702 38.487 0.037 0.000 1.662 137 N HN 0.267 8.681 8.380 0.057 0.000 0.489 138 K N 0.000 120.428 120.400 0.047 0.000 0.000 138 K HA 0.000 4.340 4.320 0.033 0.000 0.000 138 K CA 0.000 56.311 56.287 0.040 0.000 0.000 138 K CB 0.000 32.531 32.500 0.051 0.000 0.000 138 K HN 0.000 8.279 8.250 0.048 0.000 0.000