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 1gd2_1_I DATA FIRST_RESID 82 DATA SEQUENCE RKAQNRXXXX XXXXXXXXXX XXXETQVVTL KELHSSTTLE NDQLRXXVRQ DATA SEQUENCE LEEELRILK 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 82 R HA 0.000 4.340 4.340 0.000 0.000 0.208 82 R C 0.000 176.300 176.300 -0.000 0.000 0.893 82 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 82 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 83 K N -0.107 120.293 120.400 -0.000 0.000 3.054 83 K HA 0.792 5.112 4.320 0.000 0.000 0.203 83 K C 1.188 177.788 176.600 -0.000 0.000 1.126 83 K CA 0.863 57.150 56.287 -0.000 0.000 1.023 83 K CB 0.097 32.597 32.500 -0.000 0.000 0.722 83 K HN 1.044 9.294 8.250 0.000 0.000 0.441 84 A N 0.119 122.939 122.820 -0.000 0.000 1.970 84 A HA 0.169 4.489 4.320 0.000 0.000 0.216 84 A C 2.366 179.950 177.584 -0.000 0.000 1.170 84 A CA 2.075 54.112 52.037 -0.000 0.000 0.645 84 A CB -0.101 18.899 19.000 -0.000 0.000 0.816 84 A HN 0.973 9.123 8.150 0.000 0.000 0.447 85 Q N -1.213 118.587 119.800 -0.000 0.000 2.403 85 Q HA 0.139 4.479 4.340 0.000 0.000 0.203 85 Q C 1.421 177.420 176.000 -0.000 0.000 0.932 85 Q CA 1.363 57.166 55.803 -0.000 0.000 0.945 85 Q CB -1.682 27.056 28.738 0.000 0.000 1.045 85 Q HN 0.968 9.238 8.270 0.000 0.000 0.511 86 N N -0.440 118.260 118.700 -0.000 0.000 2.409 86 N HA 0.362 5.102 4.740 0.000 0.000 0.174 86 N C 1.360 176.870 175.510 -0.000 0.000 1.037 86 N CA 1.054 54.104 53.050 -0.000 0.000 0.898 86 N CB 0.016 38.503 38.487 -0.000 0.000 1.010 86 N HN 0.922 9.302 8.380 0.000 0.000 0.445 106 T N -0.476 114.078 114.554 0.001 0.000 3.067 106 T HA 0.038 4.388 4.350 0.000 0.000 0.257 106 T C 1.750 176.452 174.700 0.003 0.000 1.105 106 T CA 1.791 63.892 62.100 0.002 0.000 1.104 106 T CB -0.048 68.822 68.868 0.002 0.000 0.925 106 T HN 0.330 8.570 8.240 0.000 0.000 0.498 107 Q N 0.043 119.844 119.800 0.002 0.000 2.432 107 Q HA 0.059 4.399 4.340 0.000 0.000 0.205 107 Q C 1.825 177.826 176.000 0.001 0.000 0.945 107 Q CA 0.467 56.271 55.803 0.002 0.000 0.924 107 Q CB 0.205 28.944 28.738 0.001 0.000 1.016 107 Q HN 0.414 8.684 8.270 0.000 0.000 0.503 108 V N 0.020 119.934 119.914 -0.000 0.000 2.488 108 V HA -0.156 3.964 4.120 0.000 0.000 0.246 108 V C 2.110 178.205 176.094 0.002 0.000 1.046 108 V CA 1.474 63.772 62.300 -0.003 0.000 1.053 108 V CB 0.221 32.041 31.823 -0.005 0.000 0.679 108 V HN 0.473 8.663 8.190 0.000 0.000 0.458 109 V N -1.106 118.811 119.914 0.005 0.000 3.129 109 V HA -0.058 4.062 4.120 0.000 0.000 0.259 109 V C 2.258 178.360 176.094 0.015 0.000 1.116 109 V CA 1.727 64.033 62.300 0.010 0.000 1.127 109 V CB -1.034 30.794 31.823 0.008 0.000 0.742 109 V HN 0.653 8.843 8.190 0.000 0.000 0.474 110 T N -2.208 112.354 114.554 0.013 0.000 3.035 110 T HA 0.132 4.482 4.350 0.000 0.000 0.259 110 T C 1.630 176.344 174.700 0.024 0.000 1.078 110 T CA 0.838 62.947 62.100 0.016 0.000 1.132 110 T CB -0.177 68.698 68.868 0.012 0.000 0.900 110 T HN 0.357 8.597 8.240 0.000 0.000 0.480 111 L N 0.326 121.563 121.223 0.022 0.000 2.446 111 L HA 0.390 4.730 4.340 0.000 0.000 0.219 111 L C 2.446 179.348 176.870 0.054 0.000 1.116 111 L CA 1.166 56.023 54.840 0.030 0.000 0.844 111 L CB -0.261 41.804 42.059 0.011 0.000 0.970 111 L HN 0.174 8.404 8.230 0.000 0.000 0.457 112 K N -0.607 119.822 120.400 0.047 0.000 2.314 112 K HA 0.042 4.362 4.320 0.000 0.000 0.198 112 K C 2.025 178.685 176.600 0.100 0.000 1.045 112 K CA 0.870 57.203 56.287 0.077 0.000 0.988 112 K CB 0.217 32.741 32.500 0.040 0.000 0.783 112 K HN 0.356 8.606 8.250 0.000 0.000 0.484 113 E N 1.195 121.432 120.200 0.062 0.000 2.318 113 E HA 0.020 4.370 4.350 0.000 0.000 0.193 113 E C 1.612 178.236 176.600 0.041 0.000 0.998 113 E CA 0.239 56.664 56.400 0.043 0.000 0.859 113 E CB -0.376 29.339 29.700 0.026 0.000 0.812 113 E HN 0.216 8.576 8.360 0.000 0.000 0.492 114 L N -0.665 120.591 121.223 0.056 0.000 2.209 114 L HA -0.030 4.310 4.340 0.000 0.000 0.207 114 L C 2.714 179.625 176.870 0.069 0.000 1.094 114 L CA 1.212 56.081 54.840 0.049 0.000 0.790 114 L CB -0.090 41.998 42.059 0.048 0.000 0.932 114 L HN 0.579 8.809 8.230 0.000 0.000 0.447 115 H N -1.085 117.985 119.070 -0.000 0.000 2.395 115 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 115 H C 2.038 177.366 175.328 -0.000 0.000 1.070 115 H CA 1.427 57.475 56.048 -0.000 0.000 1.356 115 H CB 0.502 30.264 29.762 -0.000 0.000 1.401 115 H HN 0.303 8.583 8.280 0.000 0.000 0.524 116 S N 0.044 115.719 115.700 -0.042 0.000 2.423 116 S HA -0.116 4.354 4.470 0.000 0.000 0.231 116 S C 2.302 176.849 174.600 -0.088 0.000 1.014 116 S CA 1.176 59.325 58.200 -0.085 0.000 0.965 116 S CB -0.077 63.121 63.200 -0.004 0.000 0.785 116 S HN 0.629 8.939 8.310 0.000 0.000 0.495 117 S N 0.047 115.712 115.700 -0.059 0.000 2.475 117 S HA 0.046 4.516 4.470 0.000 0.000 0.224 117 S C 1.741 176.307 174.600 -0.056 0.000 1.042 117 S CA 0.796 58.969 58.200 -0.045 0.000 0.935 117 S CB -0.577 62.611 63.200 -0.020 0.000 0.801 117 S HN 0.352 8.662 8.310 0.000 0.000 0.509 118 T N 1.586 116.100 114.554 -0.068 0.000 3.023 118 T HA 0.031 4.381 4.350 0.000 0.000 0.266 118 T C 1.477 176.122 174.700 -0.092 0.000 1.093 118 T CA 1.710 63.775 62.100 -0.059 0.000 1.129 118 T CB -0.732 68.121 68.868 -0.025 0.000 0.899 118 T HN 0.562 8.802 8.240 0.000 0.000 0.491 119 T N 1.602 116.057 114.554 -0.166 0.000 3.054 119 T HA 0.149 4.499 4.350 0.000 0.000 0.259 119 T C 1.621 176.261 174.700 -0.100 0.000 1.092 119 T CA 0.288 62.287 62.100 -0.168 0.000 1.121 119 T CB -0.084 68.607 68.868 -0.295 0.000 0.912 119 T HN 0.182 8.422 8.240 0.000 0.000 0.489 120 L N 1.836 123.008 121.223 -0.085 0.000 2.072 120 L HA 0.076 4.416 4.340 0.000 0.000 0.205 120 L C 2.174 179.020 176.870 -0.039 0.000 1.079 120 L CA 1.773 56.581 54.840 -0.054 0.000 0.752 120 L CB -0.555 41.477 42.059 -0.045 0.000 0.906 120 L HN 0.186 8.416 8.230 0.000 0.000 0.436 121 E N -0.650 119.527 120.200 -0.038 0.000 2.110 121 E HA -0.238 4.112 4.350 0.000 0.000 0.193 121 E C 1.875 178.460 176.600 -0.024 0.000 0.988 121 E CA 1.127 57.511 56.400 -0.026 0.000 0.804 121 E CB -0.352 29.335 29.700 -0.022 0.000 0.745 121 E HN 0.600 8.960 8.360 0.000 0.000 0.458 122 N N 1.005 119.686 118.700 -0.031 0.000 2.216 122 N HA -0.183 4.557 4.740 0.000 0.000 0.183 122 N C 1.699 177.196 175.510 -0.022 0.000 1.017 122 N CA 1.670 54.705 53.050 -0.025 0.000 0.861 122 N CB -0.029 38.440 38.487 -0.030 0.000 0.986 122 N HN 0.247 8.627 8.380 0.000 0.000 0.428 123 D N 1.110 121.494 120.400 -0.028 0.000 2.097 123 D HA -0.170 4.471 4.640 0.000 0.000 0.197 123 D C 1.965 178.255 176.300 -0.017 0.000 0.984 123 D CA 1.558 55.545 54.000 -0.022 0.000 0.826 123 D CB -0.730 40.054 40.800 -0.027 0.000 0.973 123 D HN 0.739 9.109 8.370 0.000 0.000 0.460 124 Q N -0.568 119.222 119.800 -0.017 0.000 2.378 124 Q HA 0.234 4.574 4.340 0.000 0.000 0.205 124 Q C 2.523 178.517 176.000 -0.011 0.000 0.954 124 Q CA 1.274 57.069 55.803 -0.013 0.000 0.901 124 Q CB -0.249 28.481 28.738 -0.013 0.000 0.981 124 Q HN 0.565 8.835 8.270 0.000 0.000 0.483 125 L N 1.686 122.903 121.223 -0.011 0.000 2.044 125 L HA 0.025 4.365 4.340 0.000 0.000 0.205 125 L C 2.027 178.893 176.870 -0.007 0.000 1.075 125 L CA 1.686 56.520 54.840 -0.009 0.000 0.747 125 L CB -1.608 40.445 42.059 -0.009 0.000 0.903 125 L HN 0.418 8.648 8.230 0.000 0.000 0.435 130 R N -0.119 120.378 120.500 -0.004 0.000 2.093 130 R HA 0.283 4.623 4.340 0.000 0.000 0.224 130 R C 2.011 178.309 176.300 -0.003 0.000 1.101 130 R CA 2.794 58.891 56.100 -0.004 0.000 0.979 130 R CB -1.061 29.237 30.300 -0.004 0.000 0.877 130 R HN 1.757 10.027 8.270 0.000 0.000 0.441 131 Q N -0.272 119.526 119.800 -0.003 0.000 2.424 131 Q HA 0.566 4.906 4.340 0.000 0.000 0.204 131 Q C 2.443 178.442 176.000 -0.002 0.000 0.933 131 Q CA 1.223 57.025 55.803 -0.003 0.000 0.929 131 Q CB -0.588 28.148 28.738 -0.003 0.000 1.037 131 Q HN 0.915 9.185 8.270 0.000 0.000 0.511 132 L N -0.827 120.394 121.223 -0.003 0.000 2.253 132 L HA 0.452 4.792 4.340 0.000 0.000 0.205 132 L C 2.431 179.300 176.870 -0.002 0.000 1.078 132 L CA 2.005 56.843 54.840 -0.002 0.000 0.805 132 L CB -1.326 40.731 42.059 -0.002 0.000 0.963 132 L HN 0.686 8.916 8.230 0.000 0.000 0.459 133 E N 0.326 120.525 120.200 -0.002 0.000 2.216 133 E HA 0.024 4.374 4.350 0.000 0.000 0.192 133 E C 2.057 178.656 176.600 -0.002 0.000 0.988 133 E CA 1.754 58.153 56.400 -0.002 0.000 0.834 133 E CB -0.796 28.903 29.700 -0.002 0.000 0.772 133 E HN 0.926 9.286 8.360 0.000 0.000 0.479 134 E N -0.103 120.096 120.200 -0.002 0.000 2.230 134 E HA 0.130 4.480 4.350 0.000 0.000 0.192 134 E C 2.092 178.691 176.600 -0.001 0.000 0.987 134 E CA 1.380 57.779 56.400 -0.002 0.000 0.841 134 E CB -0.797 28.902 29.700 -0.002 0.000 0.783 134 E HN 0.795 9.155 8.360 0.000 0.000 0.481 135 E N -0.174 120.025 120.200 -0.001 0.000 2.216 135 E HA 0.336 4.686 4.350 0.000 0.000 0.192 135 E C 2.395 178.994 176.600 -0.001 0.000 0.988 135 E CA 1.237 57.636 56.400 -0.001 0.000 0.834 135 E CB -1.082 28.617 29.700 -0.001 0.000 0.772 135 E HN 1.009 9.369 8.360 0.000 0.000 0.479 136 L N 0.149 121.371 121.223 -0.001 0.000 2.131 136 L HA 0.374 4.714 4.340 0.000 0.000 0.206 136 L C 2.982 179.851 176.870 -0.001 0.000 1.087 136 L CA 2.406 57.245 54.840 -0.001 0.000 0.767 136 L CB -1.891 40.168 42.059 -0.001 0.000 0.917 136 L HN 0.675 8.905 8.230 0.000 0.000 0.441 137 R N -0.216 120.283 120.500 -0.001 0.000 2.153 137 R HA 0.272 4.612 4.340 0.000 0.000 0.218 137 R C 2.340 178.639 176.300 -0.001 0.000 1.072 137 R CA 2.037 58.136 56.100 -0.001 0.000 0.990 137 R CB -1.727 28.573 30.300 -0.001 0.000 0.889 137 R HN 1.336 9.606 8.270 0.000 0.000 0.452 138 I N -0.135 120.435 120.570 -0.001 0.000 2.761 138 I HA 0.445 4.615 4.170 0.000 0.000 0.261 138 I C 2.750 178.867 176.117 -0.001 0.000 1.198 138 I CA 1.736 63.035 61.300 -0.001 0.000 1.482 138 I CB -0.990 37.010 38.000 -0.001 0.000 1.100 138 I HN 0.566 8.776 8.210 0.000 0.000 0.445 139 L N -0.161 121.062 121.223 -0.001 0.000 2.269 139 L HA 0.633 4.973 4.340 0.000 0.000 0.200 139 L C 2.064 178.934 176.870 -0.001 0.000 1.069 139 L CA 1.466 56.306 54.840 -0.001 0.000 0.804 139 L CB -1.685 40.374 42.059 -0.001 0.000 0.987 139 L HN 0.755 8.985 8.230 0.000 0.000 0.468 140 K N 0.000 120.400 120.400 -0.001 0.000 0.000 140 K HA 0.000 4.320 4.320 0.000 0.000 0.000 140 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 140 K CB 0.000 32.500 32.500 -0.001 0.000 0.000 140 K HN 0.000 8.250 8.250 0.000 0.000 0.000