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 2x7a_1_I DATA FIRST_RESID 89 DATA SEQUENCE ATCNHTVXAL XASLDAEKAQ GQKKVEELEG EITTLNHKLQ DASAEVERLR DATA SEQUENCE RENQVLSVR 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.606 177.584 0.037 0.000 1.274 89 A CA 0.000 52.051 52.037 0.023 0.000 0.836 89 A CB 0.000 19.012 19.000 0.021 0.000 0.831 90 T N 0.159 114.730 114.554 0.030 0.000 2.857 90 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 90 T C 1.943 176.678 174.700 0.058 0.000 1.048 90 T CA 1.907 64.031 62.100 0.041 0.000 1.139 90 T CB -0.478 68.403 68.868 0.022 0.000 0.874 90 T HN 0.898 nan 8.240 nan 0.000 0.455 91 C N 2.258 121.582 119.300 0.039 0.000 2.413 91 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 91 C C 2.635 177.647 174.990 0.037 0.000 1.248 91 C CA 0.844 59.882 59.018 0.033 0.000 1.742 91 C CB -1.386 26.366 27.740 0.021 0.000 2.017 91 C HN 0.490 nan 8.230 nan 0.000 0.481 92 N N -0.139 118.587 118.700 0.043 0.000 2.043 92 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 92 N C 1.759 177.297 175.510 0.047 0.000 1.037 92 N CA 1.686 54.760 53.050 0.039 0.000 0.851 92 N CB -1.055 37.461 38.487 0.047 0.000 1.027 92 N HN 0.695 nan 8.380 nan 0.000 0.422 93 H N 0.518 119.588 119.070 0.000 0.000 2.457 93 H HA 0.004 4.560 4.556 -0.000 0.000 0.294 93 H C 1.117 176.446 175.328 0.000 0.000 1.064 93 H CA 1.266 57.314 56.048 0.000 0.000 1.330 93 H CB 0.319 30.081 29.762 0.000 0.000 1.395 93 H HN 0.181 nan 8.280 nan 0.000 0.541 94 T N 0.601 115.202 114.554 0.079 0.000 2.857 94 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 94 T C 1.328 176.018 174.700 -0.017 0.000 1.048 94 T CA 0.409 62.531 62.100 0.036 0.000 1.139 94 T CB -0.095 68.797 68.868 0.041 0.000 0.874 94 T HN -0.028 nan 8.240 nan 0.000 0.455 101 S N 0.162 115.850 115.700 -0.019 0.000 2.356 101 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 101 S C 1.838 176.432 174.600 -0.010 0.000 1.032 101 S CA 1.716 59.909 58.200 -0.012 0.000 1.005 101 S CB -0.318 62.877 63.200 -0.009 0.000 0.867 101 S HN 0.567 nan 8.310 nan 0.000 0.449 102 L N 2.279 123.495 121.223 -0.012 0.000 2.042 102 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 102 L C 1.633 178.498 176.870 -0.009 0.000 1.076 102 L CA 1.841 56.676 54.840 -0.009 0.000 0.749 102 L CB -0.824 41.229 42.059 -0.010 0.000 0.893 102 L HN 0.140 nan 8.230 nan 0.000 0.432 103 D N -0.391 120.002 120.400 -0.011 0.000 2.097 103 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 103 D C 2.202 178.498 176.300 -0.007 0.000 0.989 103 D CA 1.550 55.545 54.000 -0.009 0.000 0.827 103 D CB -0.213 40.580 40.800 -0.011 0.000 0.966 103 D HN 0.445 nan 8.370 nan 0.000 0.456 104 A N 0.940 123.755 122.820 -0.007 0.000 1.892 104 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 104 A C 2.161 179.743 177.584 -0.004 0.000 1.188 104 A CA 2.176 54.210 52.037 -0.005 0.000 0.631 104 A CB -0.618 18.379 19.000 -0.005 0.000 0.822 104 A HN 0.177 nan 8.150 nan 0.000 0.447 105 E N 0.058 120.256 120.200 -0.004 0.000 2.051 105 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 105 E C 1.950 178.548 176.600 -0.003 0.000 0.991 105 E CA 1.852 58.250 56.400 -0.003 0.000 0.799 105 E CB -0.240 29.458 29.700 -0.003 0.000 0.748 105 E HN 0.613 nan 8.360 nan 0.000 0.449 106 K N -0.276 120.122 120.400 -0.004 0.000 2.057 106 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 106 K C 2.114 178.712 176.600 -0.003 0.000 1.049 106 K CA 1.227 57.512 56.287 -0.003 0.000 0.931 106 K CB -0.225 32.272 32.500 -0.004 0.000 0.714 106 K HN 0.204 nan 8.250 nan 0.000 0.440 107 A N 1.598 124.416 122.820 -0.003 0.000 1.898 107 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 107 A C 2.170 179.753 177.584 -0.001 0.000 1.181 107 A CA 1.706 53.741 52.037 -0.002 0.000 0.620 107 A CB -0.594 18.405 19.000 -0.002 0.000 0.819 107 A HN 0.493 nan 8.150 nan 0.000 0.442 108 Q N -0.390 119.409 119.800 -0.001 0.000 2.084 108 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 108 Q C 1.943 177.942 176.000 -0.000 0.000 0.978 108 Q CA 2.024 57.827 55.803 -0.001 0.000 0.844 108 Q CB -0.845 27.893 28.738 -0.001 0.000 0.898 108 Q HN 0.394 nan 8.270 nan 0.000 0.426 109 G N 0.693 109.493 108.800 -0.001 0.000 2.421 109 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 109 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 109 G C 1.365 176.265 174.900 -0.001 0.000 1.171 109 G CA 0.788 45.887 45.100 -0.001 0.000 0.775 109 G HN 0.531 nan 8.290 nan 0.000 0.543 110 Q N 0.063 119.862 119.800 -0.001 0.000 2.096 110 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 110 Q C 2.459 178.459 176.000 0.000 0.000 0.982 110 Q CA 1.776 57.579 55.803 -0.000 0.000 0.850 110 Q CB -0.168 28.570 28.738 -0.001 0.000 0.901 110 Q HN 0.532 nan 8.270 nan 0.000 0.422 111 K N 0.138 120.538 120.400 0.000 0.000 2.026 111 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 111 K C 2.109 178.710 176.600 0.001 0.000 1.048 111 K CA 1.565 57.853 56.287 0.001 0.000 0.929 111 K CB -0.037 32.464 32.500 0.001 0.000 0.713 111 K HN -0.090 nan 8.250 nan 0.000 0.439 112 K N 0.689 121.090 120.400 0.001 0.000 2.009 112 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 112 K C 1.832 178.433 176.600 0.001 0.000 1.049 112 K CA 1.619 57.907 56.287 0.001 0.000 0.929 112 K CB -0.623 31.878 32.500 0.000 0.000 0.714 112 K HN 0.041 nan 8.250 nan 0.000 0.440 113 V N 1.341 121.255 119.914 0.000 0.000 2.332 113 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 113 V C 2.081 178.175 176.094 0.001 0.000 1.055 113 V CA 2.239 64.539 62.300 -0.000 0.000 1.038 113 V CB -0.487 31.336 31.823 -0.001 0.000 0.651 113 V HN 0.429 nan 8.190 nan 0.000 0.450 114 E N -0.521 119.680 120.200 0.001 0.000 2.150 114 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 114 E C 2.225 178.828 176.600 0.004 0.000 0.985 114 E CA 1.185 57.587 56.400 0.003 0.000 0.814 114 E CB -0.073 29.629 29.700 0.003 0.000 0.752 114 E HN 0.681 nan 8.360 nan 0.000 0.466 115 E N 0.765 120.967 120.200 0.004 0.000 2.007 115 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 115 E C 2.227 178.830 176.600 0.005 0.000 0.999 115 E CA 1.300 57.703 56.400 0.004 0.000 0.811 115 E CB -0.133 29.569 29.700 0.004 0.000 0.762 115 E HN 0.288 nan 8.360 nan 0.000 0.450 116 L N -0.731 120.494 121.223 0.003 0.000 2.478 116 L HA 0.083 4.423 4.340 -0.000 0.000 0.223 116 L C 1.715 178.586 176.870 0.001 0.000 1.140 116 L CA 0.840 55.681 54.840 0.002 0.000 0.842 116 L CB -0.344 41.716 42.059 0.001 0.000 0.953 116 L HN 0.005 nan 8.230 nan 0.000 0.452 117 E N 1.878 122.078 120.200 0.001 0.000 2.051 117 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 117 E C 2.257 178.859 176.600 0.003 0.000 0.991 117 E CA 1.492 57.892 56.400 -0.000 0.000 0.799 117 E CB -0.233 29.467 29.700 0.001 0.000 0.748 117 E HN 0.643 nan 8.360 nan 0.000 0.449 118 G N 1.504 110.309 108.800 0.009 0.000 2.440 118 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 118 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 118 G C 1.451 176.362 174.900 0.018 0.000 1.154 118 G CA 0.916 46.026 45.100 0.016 0.000 0.767 118 G HN 0.290 nan 8.290 nan 0.000 0.552 119 E N 0.078 120.285 120.200 0.012 0.000 2.038 119 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 119 E C 2.545 179.149 176.600 0.007 0.000 1.000 119 E CA 0.921 57.328 56.400 0.011 0.000 0.803 119 E CB -0.220 29.485 29.700 0.007 0.000 0.750 119 E HN 0.503 nan 8.360 nan 0.000 0.448 120 I N 1.061 121.630 120.570 -0.002 0.000 2.264 120 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 120 I C 2.421 178.520 176.117 -0.030 0.000 1.111 120 I CA 1.147 62.438 61.300 -0.015 0.000 1.382 120 I CB -0.411 37.578 38.000 -0.018 0.000 1.060 120 I HN 0.122 nan 8.210 nan 0.000 0.418 121 T N -0.279 114.261 114.554 -0.023 0.000 2.737 121 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 121 T C 1.951 176.646 174.700 -0.008 0.000 1.038 121 T CA 1.932 64.002 62.100 -0.049 0.000 1.144 121 T CB -0.324 68.545 68.868 0.002 0.000 0.866 121 T HN 0.335 nan 8.240 nan 0.000 0.434 122 T N 2.446 117.042 114.554 0.070 0.000 2.652 122 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 122 T C 1.904 176.650 174.700 0.076 0.000 1.039 122 T CA 0.906 63.074 62.100 0.115 0.000 1.153 122 T CB -0.511 68.398 68.868 0.069 0.000 0.863 122 T HN 0.024 nan 8.240 nan 0.000 0.428 123 L N 1.781 123.021 121.223 0.029 0.000 1.978 123 L HA -0.147 4.193 4.340 -0.000 0.000 0.218 123 L C 2.242 179.111 176.870 -0.001 0.000 1.075 123 L CA 1.704 56.552 54.840 0.014 0.000 0.767 123 L CB -1.201 40.858 42.059 0.000 0.000 0.890 123 L HN 0.366 nan 8.230 nan 0.000 0.434 124 N N -1.809 116.862 118.700 -0.049 0.000 2.069 124 N HA -0.281 4.459 4.740 -0.000 0.000 0.196 124 N C 1.794 177.247 175.510 -0.095 0.000 1.024 124 N CA 1.522 54.509 53.050 -0.105 0.000 0.869 124 N CB -0.187 38.184 38.487 -0.193 0.000 1.035 124 N HN 0.494 nan 8.380 nan 0.000 0.434 125 H N 0.911 119.980 119.070 -0.000 0.000 2.357 125 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 125 H C 1.949 177.277 175.328 -0.000 0.000 1.082 125 H CA 1.012 57.060 56.048 -0.000 0.000 1.342 125 H CB 0.020 29.782 29.762 -0.000 0.000 1.389 125 H HN 0.243 nan 8.280 nan 0.000 0.511 126 K N 0.195 120.669 120.400 0.124 0.000 2.103 126 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 126 K C 2.177 178.802 176.600 0.042 0.000 1.048 126 K CA 0.889 57.216 56.287 0.066 0.000 0.930 126 K CB -0.136 32.392 32.500 0.046 0.000 0.716 126 K HN 0.032 nan 8.250 nan 0.000 0.444 127 L N 1.464 122.705 121.223 0.029 0.000 2.179 127 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 127 L C 2.152 179.032 176.870 0.016 0.000 1.096 127 L CA 1.430 56.279 54.840 0.014 0.000 0.779 127 L CB -0.130 41.929 42.059 0.000 0.000 0.922 127 L HN 0.129 nan 8.230 nan 0.000 0.443 128 Q N -0.730 119.085 119.800 0.025 0.000 2.124 128 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 128 Q C 1.494 177.515 176.000 0.036 0.000 0.977 128 Q CA 1.649 57.471 55.803 0.030 0.000 0.850 128 Q CB 0.022 28.791 28.738 0.052 0.000 0.901 128 Q HN 0.539 nan 8.270 nan 0.000 0.429 129 D N 0.127 120.554 120.400 0.044 0.000 2.110 129 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 129 D C 1.733 178.046 176.300 0.021 0.000 0.975 129 D CA 1.275 55.295 54.000 0.033 0.000 0.839 129 D CB -0.260 40.561 40.800 0.035 0.000 0.996 129 D HN 0.201 nan 8.370 nan 0.000 0.464 130 A N 0.375 123.207 122.820 0.020 0.000 1.940 130 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 130 A C 2.353 179.943 177.584 0.011 0.000 1.176 130 A CA 1.804 53.849 52.037 0.013 0.000 0.631 130 A CB -0.655 18.352 19.000 0.012 0.000 0.814 130 A HN 0.144 nan 8.150 nan 0.000 0.446 131 S N -0.782 114.925 115.700 0.011 0.000 2.419 131 S HA 0.017 4.487 4.470 -0.000 0.000 0.233 131 S C 2.115 176.721 174.600 0.009 0.000 1.016 131 S CA 1.085 59.290 58.200 0.008 0.000 0.974 131 S CB -0.260 62.944 63.200 0.007 0.000 0.786 131 S HN 0.784 nan 8.310 nan 0.000 0.492 132 A N 1.016 123.843 122.820 0.011 0.000 1.935 132 A HA 0.072 4.391 4.320 -0.000 0.000 0.214 132 A C 2.041 179.630 177.584 0.008 0.000 1.178 132 A CA 0.625 52.668 52.037 0.010 0.000 0.640 132 A CB -0.257 18.751 19.000 0.013 0.000 0.825 132 A HN 0.266 nan 8.150 nan 0.000 0.447 133 E N 0.050 120.255 120.200 0.008 0.000 2.106 133 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 133 E C 2.134 178.737 176.600 0.005 0.000 0.984 133 E CA 1.078 57.482 56.400 0.006 0.000 0.806 133 E CB -0.339 29.365 29.700 0.007 0.000 0.750 133 E HN 0.327 nan 8.360 nan 0.000 0.458 134 V N 1.252 121.169 119.914 0.005 0.000 2.407 134 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 134 V C 2.336 178.433 176.094 0.004 0.000 1.055 134 V CA 1.704 64.007 62.300 0.004 0.000 1.049 134 V CB -0.281 31.545 31.823 0.004 0.000 0.662 134 V HN 0.134 nan 8.190 nan 0.000 0.455 135 E N 0.815 121.018 120.200 0.004 0.000 2.047 135 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 135 E C 2.337 178.939 176.600 0.003 0.000 0.987 135 E CA 1.578 57.981 56.400 0.004 0.000 0.799 135 E CB -0.290 29.413 29.700 0.004 0.000 0.752 135 E HN 0.732 nan 8.360 nan 0.000 0.449 136 R N -0.345 120.157 120.500 0.004 0.000 2.148 136 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 136 R C 1.573 177.874 176.300 0.003 0.000 1.088 136 R CA 0.882 56.984 56.100 0.003 0.000 0.985 136 R CB -0.389 29.913 30.300 0.003 0.000 0.880 136 R HN 0.079 nan 8.270 nan 0.000 0.451 137 L N 0.932 122.157 121.223 0.003 0.000 2.552 137 L HA 0.137 4.477 4.340 -0.000 0.000 0.227 137 L C 2.068 178.939 176.870 0.002 0.000 1.146 137 L CA 1.145 55.986 54.840 0.002 0.000 0.858 137 L CB -0.291 41.770 42.059 0.003 0.000 0.969 137 L HN 0.185 nan 8.230 nan 0.000 0.451 138 R N -0.606 119.895 120.500 0.002 0.000 2.087 138 R HA 0.031 4.371 4.340 -0.000 0.000 0.216 138 R C 2.198 178.499 176.300 0.002 0.000 1.114 138 R CA 0.762 56.863 56.100 0.002 0.000 1.002 138 R CB -0.076 30.225 30.300 0.002 0.000 0.903 138 R HN 0.355 nan 8.270 nan 0.000 0.445 139 R N 0.784 121.285 120.500 0.002 0.000 2.148 139 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 139 R C 1.763 178.064 176.300 0.002 0.000 1.103 139 R CA 1.686 57.786 56.100 0.002 0.000 0.983 139 R CB -0.184 30.117 30.300 0.002 0.000 0.874 139 R HN 0.227 nan 8.270 nan 0.000 0.451 140 E N 1.335 121.536 120.200 0.002 0.000 2.076 140 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 140 E C 1.829 178.430 176.600 0.001 0.000 0.979 140 E CA 0.719 57.120 56.400 0.001 0.000 0.807 140 E CB -0.102 29.599 29.700 0.002 0.000 0.761 140 E HN 0.315 nan 8.360 nan 0.000 0.454 141 N N 0.483 119.184 118.700 0.001 0.000 2.520 141 N HA -0.187 4.553 4.740 -0.000 0.000 0.185 141 N C 1.563 177.073 175.510 0.001 0.000 1.068 141 N CA 0.853 53.904 53.050 0.001 0.000 0.911 141 N CB 0.091 38.578 38.487 0.001 0.000 0.961 141 N HN 0.411 nan 8.380 nan 0.000 0.446 142 Q N 0.322 120.123 119.800 0.001 0.000 2.107 142 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 142 Q C 2.088 178.089 176.000 0.001 0.000 0.964 142 Q CA 1.229 57.032 55.803 0.001 0.000 0.833 142 Q CB 0.041 28.780 28.738 0.001 0.000 0.910 142 Q HN 0.227 nan 8.270 nan 0.000 0.465 143 V N -0.653 119.261 119.914 0.001 0.000 2.594 143 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 143 V C 2.124 178.218 176.094 0.001 0.000 1.069 143 V CA 1.258 63.559 62.300 0.001 0.000 1.082 143 V CB -0.690 31.134 31.823 0.001 0.000 0.680 143 V HN 0.280 nan 8.190 nan 0.000 0.469 144 L N 0.600 121.823 121.223 0.001 0.000 2.093 144 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 144 L C 1.837 178.708 176.870 0.001 0.000 1.085 144 L CA 0.904 55.745 54.840 0.001 0.000 0.755 144 L CB -0.462 41.597 42.059 0.001 0.000 0.904 144 L HN 0.341 nan 8.230 nan 0.000 0.435 145 S N -0.638 115.063 115.700 0.001 0.000 2.596 145 S HA 0.100 4.570 4.470 -0.000 0.000 0.260 145 S C 0.940 175.540 174.600 0.001 0.000 1.336 145 S CA 0.107 58.307 58.200 0.001 0.000 0.993 145 S CB 1.447 64.647 63.200 0.001 0.000 0.923 145 S HN 0.342 nan 8.310 nan 0.000 0.567 146 V N -1.616 118.298 119.914 0.001 0.000 3.078 146 V HA -0.284 3.836 4.120 -0.000 0.000 0.168 146 V C 0.234 176.328 176.094 0.000 0.000 0.466 146 V CA 2.021 64.321 62.300 0.000 0.000 1.138 146 V CB -2.233 29.590 31.823 0.001 0.000 1.308 146 V HN 0.863 nan 8.190 nan 0.000 1.101 147 R N 0.000 120.500 120.500 0.000 0.000 0.000 147 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 147 R CA 0.000 56.100 56.100 0.000 0.000 0.000 147 R CB 0.000 30.300 30.300 0.000 0.000 0.000 147 R HN 0.000 nan 8.270 nan 0.000 0.000