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 2hg5_1_D DATA FIRST_RESID 80 DATA SEQUENCE DLYPVTLWGR LVAVVVMVAG ITSFGLVTAA LATWFVGREQ ERR 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 80 D HA 0.000 nan 4.640 nan 0.000 0.175 80 D C 0.000 176.265 176.300 -0.058 0.000 2.045 80 D CA 0.000 54.015 54.000 0.025 0.000 0.868 80 D CB 0.000 40.807 40.800 0.012 0.000 0.688 81 L N 0.993 122.183 121.223 -0.055 0.000 2.526 81 L HA 0.645 4.985 4.340 -0.000 0.000 0.263 81 L C -1.799 175.009 176.870 -0.103 0.000 0.943 81 L CA -1.061 53.666 54.840 -0.187 0.000 0.859 81 L CB 2.066 44.073 42.059 -0.087 0.000 1.313 81 L HN 0.100 nan 8.230 nan 0.000 0.406 82 Y N 1.642 121.948 120.300 0.010 0.000 2.592 82 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 82 Y C -2.866 173.042 175.900 0.013 0.000 1.136 82 Y CA -2.346 55.760 58.100 0.010 0.000 1.042 82 Y CB 0.069 38.532 38.460 0.006 0.000 1.325 82 Y HN 0.330 nan 8.280 nan 0.000 0.457 83 P HA 0.323 nan 4.420 nan 0.000 0.274 83 P C 0.259 177.686 177.300 0.211 0.000 1.237 83 P CA -0.311 62.880 63.100 0.151 0.000 0.793 83 P CB 2.314 34.080 31.700 0.111 0.000 0.977 84 V N -2.542 117.455 119.914 0.138 0.000 3.485 84 V HA 0.158 4.278 4.120 -0.000 0.000 0.280 84 V C 0.755 176.891 176.094 0.069 0.000 1.495 84 V CA 0.625 63.000 62.300 0.125 0.000 1.018 84 V CB -0.311 31.590 31.823 0.130 0.000 0.818 84 V HN 0.723 nan 8.190 nan 0.000 0.436 85 T N -1.644 112.949 114.554 0.066 0.000 2.927 85 T HA 0.536 4.886 4.350 -0.000 0.000 0.281 85 T C 0.905 175.615 174.700 0.016 0.000 0.998 85 T CA 0.204 62.336 62.100 0.053 0.000 1.019 85 T CB 2.237 71.161 68.868 0.093 0.000 1.061 85 T HN 0.210 nan 8.240 nan 0.000 0.518 86 L N 0.249 121.443 121.223 -0.047 0.000 2.012 86 L HA 0.118 4.458 4.340 -0.000 0.000 0.210 86 L C 2.095 178.809 176.870 -0.260 0.000 1.073 86 L CA 1.587 56.308 54.840 -0.197 0.000 0.748 86 L CB -1.110 40.751 42.059 -0.330 0.000 0.891 86 L HN 0.850 nan 8.230 nan 0.000 0.431 87 W N -0.307 121.002 121.300 0.016 0.000 2.467 87 W HA 0.073 4.733 4.660 -0.000 0.000 0.275 87 W C 2.431 178.961 176.519 0.018 0.000 1.239 87 W CA 0.907 58.261 57.345 0.015 0.000 1.266 87 W CB -0.664 28.803 29.460 0.012 0.000 1.112 87 W HN 0.301 nan 8.180 nan 0.000 0.576 88 G N 0.456 109.371 108.800 0.192 0.000 2.402 88 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 88 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 88 G C 1.496 176.451 174.900 0.092 0.000 1.162 88 G CA 0.706 45.887 45.100 0.134 0.000 0.777 88 G HN 0.167 nan 8.290 nan 0.000 0.539 89 R N -0.278 120.251 120.500 0.049 0.000 2.096 89 R HA 0.114 4.454 4.340 -0.000 0.000 0.235 89 R C 2.600 178.907 176.300 0.011 0.000 1.127 89 R CA 0.748 56.859 56.100 0.019 0.000 0.968 89 R CB -0.400 29.887 30.300 -0.020 0.000 0.861 89 R HN 0.312 nan 8.270 nan 0.000 0.440 90 L N -0.059 121.161 121.223 -0.004 0.000 2.046 90 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 90 L C 2.300 179.223 176.870 0.087 0.000 1.077 90 L CA 0.971 55.819 54.840 0.013 0.000 0.747 90 L CB -0.395 41.645 42.059 -0.033 0.000 0.896 90 L HN 0.045 nan 8.230 nan 0.000 0.432 91 V N 0.049 120.042 119.914 0.132 0.000 2.407 91 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 91 V C 2.717 178.859 176.094 0.079 0.000 1.055 91 V CA 1.790 64.160 62.300 0.117 0.000 1.049 91 V CB -0.795 31.101 31.823 0.121 0.000 0.662 91 V HN 0.491 nan 8.190 nan 0.000 0.455 92 A N -0.290 122.572 122.820 0.070 0.000 1.902 92 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 92 A C 2.381 179.993 177.584 0.047 0.000 1.181 92 A CA 1.964 54.035 52.037 0.057 0.000 0.623 92 A CB -0.643 18.391 19.000 0.056 0.000 0.818 92 A HN 0.340 nan 8.150 nan 0.000 0.443 93 V N -0.352 119.585 119.914 0.038 0.000 2.332 93 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 93 V C 2.562 178.679 176.094 0.038 0.000 1.055 93 V CA 2.020 64.338 62.300 0.029 0.000 1.038 93 V CB -0.784 31.048 31.823 0.015 0.000 0.651 93 V HN 0.376 nan 8.190 nan 0.000 0.450 94 V N -0.405 119.538 119.914 0.048 0.000 2.307 94 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 94 V C 2.420 178.544 176.094 0.049 0.000 1.045 94 V CA 1.888 64.218 62.300 0.050 0.000 1.024 94 V CB -0.347 31.512 31.823 0.060 0.000 0.651 94 V HN 0.405 nan 8.190 nan 0.000 0.449 95 V N -0.523 119.423 119.914 0.053 0.000 2.332 95 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 95 V C 2.370 178.502 176.094 0.064 0.000 1.055 95 V CA 2.465 64.799 62.300 0.057 0.000 1.038 95 V CB -0.615 31.243 31.823 0.058 0.000 0.651 95 V HN 0.452 nan 8.190 nan 0.000 0.450 96 M N -0.590 119.043 119.600 0.056 0.000 2.065 96 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 96 M C 2.218 178.555 176.300 0.061 0.000 1.069 96 M CA 1.930 57.262 55.300 0.054 0.000 1.110 96 M CB -0.609 32.013 32.600 0.037 0.000 1.328 96 M HN 0.227 nan 8.290 nan 0.000 0.405 97 V N 0.240 120.184 119.914 0.050 0.000 2.343 97 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 97 V C 2.581 178.709 176.094 0.057 0.000 1.051 97 V CA 1.962 64.291 62.300 0.049 0.000 1.036 97 V CB -1.307 30.538 31.823 0.037 0.000 0.654 97 V HN 0.545 nan 8.190 nan 0.000 0.451 98 A N 0.554 123.407 122.820 0.056 0.000 1.877 98 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 98 A C 2.438 180.066 177.584 0.074 0.000 1.186 98 A CA 1.954 54.020 52.037 0.048 0.000 0.620 98 A CB -1.264 17.758 19.000 0.037 0.000 0.822 98 A HN 0.512 nan 8.150 nan 0.000 0.443 99 G N 0.004 108.879 108.800 0.124 0.000 2.421 99 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 99 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 99 G C 1.538 176.650 174.900 0.353 0.000 1.171 99 G CA 1.161 46.417 45.100 0.260 0.000 0.775 99 G HN 0.469 nan 8.290 nan 0.000 0.543 100 I N 0.740 121.433 120.570 0.204 0.000 2.226 100 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 100 I C 3.016 179.222 176.117 0.148 0.000 1.100 100 I CA 1.428 62.830 61.300 0.170 0.000 1.374 100 I CB -0.527 37.525 38.000 0.086 0.000 1.057 100 I HN 0.096 nan 8.210 nan 0.000 0.413 101 T N 0.220 114.831 114.554 0.096 0.000 2.652 101 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 101 T C 2.136 176.864 174.700 0.045 0.000 1.039 101 T CA 1.949 64.084 62.100 0.058 0.000 1.153 101 T CB -0.254 68.634 68.868 0.033 0.000 0.863 101 T HN 0.295 nan 8.240 nan 0.000 0.428 102 S N 1.164 116.874 115.700 0.017 0.000 2.365 102 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 102 S C 1.736 176.284 174.600 -0.088 0.000 1.037 102 S CA 1.407 59.554 58.200 -0.087 0.000 1.060 102 S CB -0.769 62.302 63.200 -0.214 0.000 0.974 102 S HN 0.458 nan 8.310 nan 0.000 0.427 103 F N 1.642 121.593 119.950 0.002 0.000 2.307 103 F HA -0.053 4.474 4.527 -0.000 0.000 0.301 103 F C 2.454 178.257 175.800 0.005 0.000 1.076 103 F CA 0.878 58.880 58.000 0.004 0.000 1.383 103 F CB -0.564 38.441 39.000 0.008 0.000 1.055 103 F HN 0.339 nan 8.300 nan 0.000 0.526 104 G N -1.136 107.760 108.800 0.159 0.000 2.683 104 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.213 104 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.213 104 G C 1.366 176.297 174.900 0.051 0.000 1.142 104 G CA 0.069 45.227 45.100 0.097 0.000 0.793 104 G HN 0.268 nan 8.290 nan 0.000 0.534 105 L N 0.666 121.904 121.223 0.025 0.000 2.446 105 L HA 0.274 4.614 4.340 -0.000 0.000 0.219 105 L C 2.409 179.270 176.870 -0.016 0.000 1.116 105 L CA 0.797 55.636 54.840 -0.002 0.000 0.844 105 L CB 0.388 42.434 42.059 -0.022 0.000 0.970 105 L HN 0.042 nan 8.230 nan 0.000 0.457 106 V N -1.805 118.101 119.914 -0.012 0.000 2.878 106 V HA -0.094 4.026 4.120 -0.000 0.000 0.250 106 V C 2.210 178.305 176.094 0.002 0.000 1.075 106 V CA 1.615 63.901 62.300 -0.023 0.000 1.096 106 V CB -0.346 31.458 31.823 -0.031 0.000 0.724 106 V HN 0.404 nan 8.190 nan 0.000 0.467 107 T N 0.892 115.466 114.554 0.034 0.000 2.857 107 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 107 T C 2.066 176.779 174.700 0.022 0.000 1.048 107 T CA 1.501 63.626 62.100 0.041 0.000 1.139 107 T CB -0.279 68.627 68.868 0.063 0.000 0.874 107 T HN 0.518 nan 8.240 nan 0.000 0.455 108 A N 1.165 123.996 122.820 0.019 0.000 2.015 108 A HA 0.330 4.650 4.320 -0.000 0.000 0.219 108 A C 2.503 180.090 177.584 0.004 0.000 1.163 108 A CA 1.438 53.485 52.037 0.016 0.000 0.646 108 A CB -0.729 18.281 19.000 0.016 0.000 0.806 108 A HN 0.488 nan 8.150 nan 0.000 0.448 109 A N -0.549 122.263 122.820 -0.013 0.000 2.016 109 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 109 A C 1.991 179.557 177.584 -0.029 0.000 1.162 109 A CA 0.956 52.978 52.037 -0.025 0.000 0.662 109 A CB -0.360 18.608 19.000 -0.053 0.000 0.812 109 A HN 0.439 nan 8.150 nan 0.000 0.450 110 L N -1.117 120.065 121.223 -0.069 0.000 2.240 110 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 110 L C 2.867 179.549 176.870 -0.313 0.000 1.106 110 L CA 0.748 55.465 54.840 -0.205 0.000 0.793 110 L CB -0.273 41.665 42.059 -0.201 0.000 0.927 110 L HN 0.417 nan 8.230 nan 0.000 0.446 111 A N -0.479 122.298 122.820 -0.073 0.000 1.930 111 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 111 A C 2.312 179.930 177.584 0.057 0.000 1.176 111 A CA 1.689 53.745 52.037 0.033 0.000 0.632 111 A CB -0.596 18.440 19.000 0.060 0.000 0.819 111 A HN 0.298 nan 8.150 nan 0.000 0.445 112 T N -1.426 113.159 114.554 0.051 0.000 2.821 112 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 112 T C 1.505 176.292 174.700 0.146 0.000 1.046 112 T CA 1.371 63.520 62.100 0.080 0.000 1.139 112 T CB -0.289 68.617 68.868 0.062 0.000 0.871 112 T HN 0.746 nan 8.240 nan 0.000 0.454 113 W N 1.575 122.815 121.300 -0.100 0.000 2.379 113 W HA 0.009 4.669 4.660 -0.000 0.000 0.307 113 W C 1.395 177.957 176.519 0.072 0.000 1.200 113 W CA 0.373 57.672 57.345 -0.077 0.000 1.297 113 W CB -0.781 28.558 29.460 -0.203 0.000 1.140 113 W HN 0.135 nan 8.180 nan 0.000 0.507 114 F N 0.237 120.089 119.950 -0.165 0.000 2.171 114 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 114 F C 2.380 178.068 175.800 -0.186 0.000 1.090 114 F CA 1.301 59.093 58.000 -0.346 0.000 1.293 114 F CB -1.537 37.324 39.000 -0.232 0.000 1.013 114 F HN -0.270 nan 8.300 nan 0.000 0.486 115 V N -0.044 119.945 119.914 0.125 0.000 2.221 115 V HA -0.179 3.941 4.120 -0.000 0.000 0.242 115 V C 2.782 178.902 176.094 0.043 0.000 1.041 115 V CA 2.059 64.399 62.300 0.066 0.000 0.995 115 V CB -1.503 30.359 31.823 0.066 0.000 0.635 115 V HN 0.389 nan 8.190 nan 0.000 0.448 116 G N -0.104 108.734 108.800 0.063 0.000 2.503 116 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 116 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 116 G C 1.732 176.663 174.900 0.052 0.000 1.131 116 G CA 0.906 46.044 45.100 0.063 0.000 0.756 116 G HN 0.258 nan 8.290 nan 0.000 0.572 117 R N 0.870 121.392 120.500 0.036 0.000 2.089 117 R HA -0.041 4.299 4.340 -0.000 0.000 0.222 117 R C 2.690 178.976 176.300 -0.024 0.000 1.151 117 R CA 1.590 57.692 56.100 0.003 0.000 0.908 117 R CB -1.316 28.927 30.300 -0.096 0.000 0.813 117 R HN 0.597 nan 8.270 nan 0.000 0.440 118 E N 1.186 121.347 120.200 -0.065 0.000 2.253 118 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 118 E C 1.569 178.149 176.600 -0.033 0.000 1.014 118 E CA 1.603 57.963 56.400 -0.067 0.000 0.823 118 E CB -0.282 29.360 29.700 -0.096 0.000 0.736 118 E HN 0.224 nan 8.360 nan 0.000 0.478 119 Q N 0.443 120.234 119.800 -0.014 0.000 2.297 119 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 119 Q C 1.948 177.948 176.000 -0.001 0.000 0.981 119 Q CA 1.854 57.655 55.803 -0.003 0.000 0.876 119 Q CB -0.219 28.525 28.738 0.010 0.000 0.921 119 Q HN 0.903 nan 8.270 nan 0.000 0.446 120 E N 0.067 120.267 120.200 0.000 0.000 2.122 120 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 120 E C 1.466 178.063 176.600 -0.004 0.000 0.977 120 E CA 0.022 56.424 56.400 0.004 0.000 0.820 120 E CB -0.331 29.378 29.700 0.013 0.000 0.770 120 E HN 0.045 nan 8.360 nan 0.000 0.462 121 R N 1.215 121.706 120.500 -0.015 0.000 2.500 121 R HA 0.033 4.373 4.340 -0.000 0.000 0.212 121 R C -0.137 176.151 176.300 -0.020 0.000 1.330 121 R CA 0.178 56.265 56.100 -0.021 0.000 1.262 121 R CB -0.080 30.197 30.300 -0.038 0.000 0.998 121 R HN 0.122 nan 8.270 nan 0.000 0.484 122 R N 0.000 120.492 120.500 -0.013 0.000 2.786 122 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 122 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 122 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535