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 2a4j_1_A DATA FIRST_RESID 94 DATA SEQUENCE TQKMSEKDTK EEILKAFKLF DDDETGKISF KNLKRVAKEL GENLTDEELQ DATA SEQUENCE EMIDEADRDG DGEVSEQEFL RIMKKTSLY 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 94 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 94 T C 0.000 174.698 174.700 -0.003 0.000 1.109 94 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 94 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 95 Q N 2.169 121.967 119.800 -0.003 0.000 2.042 95 Q HA 0.223 4.561 4.340 -0.003 0.000 0.194 95 Q C -0.858 175.140 176.000 -0.004 0.000 0.978 95 Q CA 0.240 56.041 55.803 -0.003 0.000 0.828 95 Q CB 0.470 29.206 28.738 -0.003 0.000 0.901 95 Q HN 0.647 8.915 8.270 -0.003 0.000 0.461 96 K N -0.557 119.840 120.400 -0.004 0.000 1.568 96 K HA -0.013 4.304 4.320 -0.005 0.000 0.884 96 K C -1.867 174.729 176.600 -0.006 0.000 1.180 96 K CA -0.133 56.151 56.287 -0.005 0.000 0.974 96 K CB 0.163 32.660 32.500 -0.005 0.000 2.824 96 K HN -0.254 7.993 8.250 -0.004 0.000 0.285 97 M N 3.917 123.513 119.600 -0.006 0.000 2.120 97 M HA 0.132 4.608 4.480 -0.007 0.000 0.354 97 M C -0.025 176.270 176.300 -0.008 0.000 1.287 97 M CA -0.327 54.968 55.300 -0.007 0.000 1.103 97 M CB 0.597 33.193 32.600 -0.007 0.000 1.623 97 M HN 0.113 8.400 8.290 -0.006 0.000 0.471 98 S N 3.855 119.550 115.700 -0.008 0.000 2.537 98 S HA 0.147 4.612 4.470 -0.009 0.000 0.275 98 S C -0.095 174.498 174.600 -0.012 0.000 1.272 98 S CA -0.538 57.657 58.200 -0.010 0.000 1.050 98 S CB 0.849 64.044 63.200 -0.009 0.000 0.961 98 S HN 0.285 8.590 8.310 -0.008 0.000 0.496 99 E N 5.438 125.630 120.200 -0.013 0.000 2.255 99 E HA 0.186 4.526 4.350 -0.017 0.000 0.245 99 E C -0.498 176.091 176.600 -0.018 0.000 0.909 99 E CA -0.081 56.309 56.400 -0.016 0.000 0.747 99 E CB 0.305 29.995 29.700 -0.018 0.000 1.215 99 E HN 0.428 8.780 8.360 -0.012 0.000 0.424 100 K N 0.945 121.334 120.400 -0.019 0.000 2.400 100 K HA 0.058 4.365 4.320 -0.022 0.000 0.155 100 K C 0.364 176.952 176.600 -0.020 0.000 1.954 100 K CA 0.910 57.186 56.287 -0.019 0.000 1.203 100 K CB 0.578 33.070 32.500 -0.015 0.000 2.000 100 K HN 0.300 8.539 8.250 -0.018 0.000 0.532 101 D N 0.748 121.136 120.400 -0.019 0.000 2.154 101 D HA -0.119 4.511 4.640 -0.017 0.000 0.211 101 D C 1.382 177.668 176.300 -0.024 0.000 0.977 101 D CA 3.290 57.279 54.000 -0.018 0.000 0.869 101 D CB 0.308 41.100 40.800 -0.014 0.000 1.022 101 D HN 0.319 8.678 8.370 -0.018 0.000 0.461 102 T N -2.708 111.831 114.554 -0.025 0.000 2.788 102 T HA -0.377 4.105 4.350 -0.031 -0.150 0.268 102 T C 1.721 176.394 174.700 -0.046 0.000 1.044 102 T CA 3.207 65.288 62.100 -0.032 0.000 1.139 102 T CB -0.410 68.441 68.868 -0.028 0.000 0.867 102 T HN 0.359 8.585 8.240 -0.022 0.000 0.454 103 K N 1.540 121.914 120.400 -0.044 0.000 2.009 103 K HA -0.353 3.927 4.320 -0.067 0.000 0.210 103 K C 2.094 178.660 176.600 -0.058 0.000 1.049 103 K CA 3.314 59.569 56.287 -0.054 0.000 0.929 103 K CB -0.641 31.832 32.500 -0.044 0.000 0.714 103 K HN -0.210 8.019 8.250 -0.036 0.000 0.440 104 E N -1.567 118.607 120.200 -0.042 0.000 2.338 104 E HA -0.200 4.129 4.350 -0.036 0.000 0.197 104 E C 2.554 179.129 176.600 -0.043 0.000 1.007 104 E CA 1.999 58.378 56.400 -0.036 0.000 0.849 104 E CB -0.508 29.179 29.700 -0.023 0.000 0.774 104 E HN -0.479 7.860 8.360 -0.035 0.000 0.506 105 E N 0.165 120.336 120.200 -0.049 0.000 2.001 105 E HA -0.290 4.037 4.350 -0.038 0.000 0.193 105 E C 2.491 179.033 176.600 -0.096 0.000 0.994 105 E CA 3.069 59.438 56.400 -0.052 0.000 0.815 105 E CB 0.038 29.715 29.700 -0.038 0.000 0.770 105 E HN -0.492 7.717 8.360 -0.045 0.124 0.453 106 I N -2.981 117.507 120.570 -0.137 0.000 2.286 106 I HA -0.373 3.599 4.170 -0.330 0.000 0.248 106 I C 1.959 177.868 176.117 -0.347 0.000 1.115 106 I CA 3.358 64.490 61.300 -0.279 0.000 1.392 106 I CB -0.268 37.578 38.000 -0.256 0.000 1.065 106 I HN -0.500 7.648 8.210 -0.103 0.000 0.418 107 L N 0.018 121.128 121.223 -0.188 0.000 2.093 107 L HA -0.305 3.981 4.340 -0.091 0.000 0.208 107 L C 1.558 178.413 176.870 -0.026 0.000 1.085 107 L CA 3.542 58.325 54.840 -0.094 0.000 0.755 107 L CB -0.275 41.747 42.059 -0.062 0.000 0.904 107 L HN -0.142 8.000 8.230 -0.146 0.000 0.435 108 K N -0.481 119.891 120.400 -0.046 0.000 2.074 108 K HA -0.406 3.918 4.320 0.007 0.000 0.209 108 K C 2.344 178.926 176.600 -0.030 0.000 1.048 108 K CA 2.839 59.113 56.287 -0.021 0.000 0.926 108 K CB -0.739 31.748 32.500 -0.023 0.000 0.713 108 K HN -0.494 7.611 8.250 -0.066 0.105 0.444 109 A N -1.520 121.248 122.820 -0.086 0.000 1.902 109 A HA -0.234 4.106 4.320 0.034 0.000 0.217 109 A C 2.019 179.546 177.584 -0.095 0.000 1.181 109 A CA 2.903 54.912 52.037 -0.047 0.000 0.623 109 A CB -0.942 18.042 19.000 -0.027 0.000 0.818 109 A HN -0.455 7.618 8.150 -0.129 0.000 0.443 110 F N -1.132 118.578 119.950 -0.400 0.000 2.202 110 F HA -0.412 3.946 4.527 -0.282 0.000 0.301 110 F C 1.421 177.283 175.800 0.103 0.000 1.082 110 F CA 3.311 61.209 58.000 -0.169 0.000 1.313 110 F CB 0.331 39.223 39.000 -0.181 0.000 1.024 110 F HN -0.555 7.536 8.300 -0.348 0.000 0.495 111 K N -2.862 117.562 120.400 0.040 0.000 2.148 111 K HA -0.335 4.008 4.320 0.038 0.000 0.204 111 K C 1.192 177.796 176.600 0.008 0.000 1.050 111 K CA 2.740 59.046 56.287 0.032 0.000 0.942 111 K CB -0.154 32.380 32.500 0.056 0.000 0.724 111 K HN -0.230 7.985 8.250 0.079 0.082 0.446 112 L N -3.393 117.837 121.223 0.011 0.000 2.079 112 L HA -0.316 4.039 4.340 0.025 0.000 0.210 112 L C 1.630 178.546 176.870 0.077 0.000 1.081 112 L CA 1.904 56.763 54.840 0.031 0.000 0.752 112 L CB -0.082 41.995 42.059 0.030 0.000 0.896 112 L HN -0.669 7.455 8.230 -0.000 0.105 0.433 113 F N -4.469 115.413 119.950 -0.114 0.000 2.063 113 F HA -0.338 4.114 4.527 -0.125 0.000 0.298 113 F C 0.836 176.533 175.800 -0.173 0.000 1.109 113 F CA 1.546 59.434 58.000 -0.188 0.000 1.212 113 F CB -0.270 38.500 39.000 -0.383 0.000 0.973 113 F HN -0.858 7.481 8.300 0.064 0.000 0.480 114 D N -2.106 118.284 120.400 -0.017 0.000 2.453 114 D HA -0.017 4.585 4.640 -0.062 0.000 0.223 114 D C -0.350 175.946 176.300 -0.007 0.000 1.183 114 D CA 0.703 54.679 54.000 -0.040 0.000 0.933 114 D CB -0.337 40.437 40.800 -0.044 0.000 1.038 114 D HN -0.649 7.700 8.370 -0.035 0.000 0.513 115 D N 2.172 122.567 120.400 -0.008 0.000 2.084 115 D HA -0.192 4.451 4.640 0.005 0.000 0.196 115 D C 0.700 177.001 176.300 0.001 0.000 0.985 115 D CA 2.827 56.827 54.000 -0.001 0.000 0.826 115 D CB 0.175 40.973 40.800 -0.003 0.000 0.978 115 D HN -0.302 8.057 8.370 -0.019 0.000 0.456 116 D N -2.028 118.371 120.400 -0.001 0.000 2.363 116 D HA -0.031 4.612 4.640 0.005 0.000 0.226 116 D C -1.185 175.121 176.300 0.010 0.000 1.020 116 D CA 0.791 54.793 54.000 0.004 0.000 0.892 116 D CB -0.119 40.682 40.800 0.002 0.000 0.900 116 D HN -0.035 8.331 8.370 -0.007 0.000 0.531 117 E N -3.158 117.050 120.200 0.013 0.000 3.783 117 E HA -0.323 4.045 4.350 0.030 0.000 0.154 117 E C -1.043 175.577 176.600 0.033 0.000 1.748 117 E CA 1.060 57.475 56.400 0.026 0.000 0.854 117 E CB -1.776 27.939 29.700 0.026 0.000 1.075 117 E HN -0.568 7.598 8.360 0.007 0.198 0.360 118 T N 0.272 114.851 114.554 0.043 0.000 3.074 118 T HA 0.129 4.507 4.350 0.047 0.000 0.258 118 T C -0.392 174.362 174.700 0.090 0.000 0.891 118 T CA -0.726 61.404 62.100 0.051 0.000 0.867 118 T CB 0.347 69.234 68.868 0.032 0.000 1.261 118 T HN 0.024 8.288 8.240 0.040 0.000 0.537 119 G N 0.249 109.133 108.800 0.141 0.000 2.141 119 G HA2 -0.263 3.967 3.960 0.451 0.000 0.231 119 G HA3 -0.263 3.829 3.960 0.220 0.000 0.231 119 G C -1.644 173.461 174.900 0.340 0.000 0.984 119 G CA 0.050 45.318 45.100 0.281 0.000 0.660 119 G HN 0.172 8.643 8.290 0.105 -0.117 0.525 120 K N -2.540 117.978 120.400 0.197 0.000 2.572 120 K HA 0.837 5.547 4.320 0.351 -0.180 0.263 120 K C -1.712 174.884 176.600 -0.006 0.000 0.932 120 K CA -0.914 55.474 56.287 0.169 0.000 0.838 120 K CB 4.510 37.078 32.500 0.113 0.000 1.366 120 K HN -0.713 7.773 8.250 0.105 -0.173 0.425 121 I N -2.933 117.573 120.570 -0.107 0.000 3.239 121 I HA 0.492 4.692 4.170 -0.161 -0.126 0.314 121 I C -1.653 174.357 176.117 -0.179 0.000 1.126 121 I CA -2.980 58.174 61.300 -0.243 0.000 0.973 121 I CB 3.358 41.006 38.000 -0.586 0.000 1.252 121 I HN 0.066 8.248 8.210 -0.048 0.000 0.463 122 S N -0.554 115.054 115.700 -0.154 0.000 2.739 122 S HA 0.357 4.810 4.470 -0.029 0.000 0.306 122 S C 0.961 175.541 174.600 -0.034 0.000 1.115 122 S CA -2.201 55.967 58.200 -0.053 0.000 0.985 122 S CB 2.150 65.353 63.200 0.005 0.000 1.133 122 S HN -0.417 7.785 8.310 -0.181 0.000 0.541 123 F N 3.675 123.566 119.950 -0.097 0.000 2.060 123 F HA -0.525 3.967 4.527 -0.059 0.000 0.293 123 F C 1.205 176.969 175.800 -0.058 0.000 1.096 123 F CA 4.330 62.290 58.000 -0.066 0.000 1.241 123 F CB 0.022 38.997 39.000 -0.042 0.000 0.959 123 F HN 0.656 9.084 8.300 0.214 0.000 0.499 124 K N -3.524 116.824 120.400 -0.087 0.000 2.097 124 K HA -0.377 3.725 4.320 -0.364 0.000 0.205 124 K C 2.259 178.772 176.600 -0.146 0.000 1.050 124 K CA 2.971 59.153 56.287 -0.176 0.000 0.938 124 K CB -0.474 32.014 32.500 -0.019 0.000 0.718 124 K HN 0.129 8.425 8.250 0.135 0.035 0.442 125 N N -0.573 118.056 118.700 -0.119 0.000 2.084 125 N HA -0.321 4.395 4.740 -0.040 0.000 0.190 125 N C 1.924 177.446 175.510 0.020 0.000 1.030 125 N CA 3.087 56.088 53.050 -0.082 0.000 0.849 125 N CB -0.167 38.222 38.487 -0.163 0.000 1.012 125 N HN -0.741 7.567 8.380 -0.119 0.000 0.423 126 L N -0.023 121.182 121.223 -0.029 0.000 1.951 126 L HA -0.454 4.126 4.340 0.401 0.000 0.222 126 L C 1.777 178.618 176.870 -0.049 0.000 1.078 126 L CA 3.630 58.526 54.840 0.094 0.000 0.778 126 L CB -0.634 41.431 42.059 0.010 0.000 0.893 126 L HN -0.642 7.484 8.230 -0.173 0.000 0.436 127 K N -2.987 117.302 120.400 -0.184 0.000 2.286 127 K HA -0.339 4.030 4.320 -0.186 -0.161 0.203 127 K C 1.906 178.428 176.600 -0.129 0.000 1.045 127 K CA 2.238 58.402 56.287 -0.206 0.000 0.935 127 K CB -0.206 32.076 32.500 -0.364 0.000 0.737 127 K HN -0.698 7.390 8.250 -0.270 0.000 0.460 128 R N -2.954 117.492 120.500 -0.091 0.000 2.048 128 R HA -0.061 4.239 4.340 -0.066 0.000 0.221 128 R C 2.145 178.424 176.300 -0.036 0.000 1.174 128 R CA 2.077 58.142 56.100 -0.058 0.000 0.971 128 R CB 0.759 31.032 30.300 -0.044 0.000 0.863 128 R HN -0.583 7.440 8.270 -0.076 0.202 0.439 129 V N -2.116 117.790 119.914 -0.013 0.000 2.427 129 V HA -0.303 3.946 4.120 -0.014 -0.137 0.248 129 V C 1.626 177.695 176.094 -0.042 0.000 1.051 129 V CA 3.577 65.870 62.300 -0.013 0.000 1.048 129 V CB -0.882 30.950 31.823 0.016 0.000 0.666 129 V HN -0.629 7.566 8.190 0.008 0.000 0.456 130 A N -0.881 121.899 122.820 -0.066 0.000 2.015 130 A HA -0.347 3.916 4.320 -0.095 0.000 0.219 130 A C 1.258 178.799 177.584 -0.071 0.000 1.163 130 A CA 2.828 54.810 52.037 -0.091 0.000 0.646 130 A CB -0.918 18.009 19.000 -0.123 0.000 0.806 130 A HN -0.406 7.714 8.150 -0.050 0.000 0.448 131 K N -0.974 119.386 120.400 -0.066 0.000 2.097 131 K HA -0.359 3.926 4.320 -0.058 0.000 0.206 131 K C 2.020 178.596 176.600 -0.040 0.000 1.049 131 K CA 2.875 59.129 56.287 -0.056 0.000 0.933 131 K CB -0.176 32.288 32.500 -0.059 0.000 0.717 131 K HN 0.142 8.148 8.250 -0.068 0.204 0.442 132 E N -1.515 118.665 120.200 -0.034 0.000 2.086 132 E HA -0.391 3.946 4.350 -0.022 0.000 0.200 132 E C 1.892 178.478 176.600 -0.025 0.000 1.012 132 E CA 2.398 58.782 56.400 -0.025 0.000 0.812 132 E CB -0.397 29.291 29.700 -0.020 0.000 0.743 132 E HN -0.663 7.675 8.360 -0.036 0.000 0.453 133 L N -1.775 119.430 121.223 -0.030 0.000 1.976 133 L HA -0.263 4.063 4.340 -0.023 0.000 0.209 133 L C 1.245 178.098 176.870 -0.028 0.000 1.071 133 L CA 1.988 56.811 54.840 -0.029 0.000 0.746 133 L CB 0.727 42.764 42.059 -0.037 0.000 0.890 133 L HN -0.450 7.758 8.230 -0.037 0.000 0.432 134 G N -3.441 105.338 108.800 -0.034 0.000 3.898 134 G HA2 -0.245 3.698 3.960 -0.030 0.000 0.196 134 G HA3 -0.245 3.700 3.960 -0.026 0.000 0.196 134 G C -1.411 173.466 174.900 -0.038 0.000 1.322 134 G CA -0.416 44.665 45.100 -0.031 0.000 0.942 134 G HN -0.607 7.658 8.290 -0.042 0.000 0.400 135 E N -0.621 119.554 120.200 -0.041 0.000 7.527 135 E HA -0.278 4.042 4.350 -0.050 0.000 0.389 135 E C -1.283 175.297 176.600 -0.033 0.000 0.568 135 E CA -0.076 56.297 56.400 -0.046 0.000 1.067 135 E CB 0.243 29.907 29.700 -0.060 0.000 0.942 135 E HN 0.086 8.422 8.360 -0.040 0.000 0.262 136 N N 4.027 122.710 118.700 -0.029 0.000 2.142 136 N HA -0.076 4.655 4.740 -0.016 0.000 0.186 136 N C 0.230 175.730 175.510 -0.016 0.000 1.023 136 N CA 1.221 54.259 53.050 -0.019 0.000 0.852 136 N CB 0.263 38.741 38.487 -0.015 0.000 0.998 136 N HN 0.024 8.383 8.380 -0.035 0.000 0.424 137 L N 0.778 121.990 121.223 -0.019 0.000 2.467 137 L HA -0.007 4.461 4.340 -0.003 -0.130 0.270 137 L C 0.874 177.738 176.870 -0.010 0.000 1.205 137 L CA 0.018 54.852 54.840 -0.011 0.000 0.828 137 L CB 0.466 42.517 42.059 -0.013 0.000 1.101 137 L HN -0.439 7.775 8.230 -0.028 0.000 0.479 138 T N -0.823 113.734 114.554 0.005 0.000 2.816 138 T HA 0.195 4.548 4.350 0.005 0.000 0.282 138 T C 0.608 175.326 174.700 0.030 0.000 0.993 138 T CA -1.169 60.940 62.100 0.015 0.000 0.994 138 T CB 1.636 70.518 68.868 0.024 0.000 1.025 138 T HN -0.132 8.376 8.240 0.010 -0.262 0.529 139 D N -0.423 120.007 120.400 0.050 0.000 2.219 139 D HA -0.359 4.330 4.640 0.081 0.000 0.205 139 D C 2.176 178.599 176.300 0.206 0.000 0.970 139 D CA 3.325 57.404 54.000 0.131 0.000 0.851 139 D CB -0.335 40.570 40.800 0.175 0.000 0.943 139 D HN 0.377 8.772 8.370 0.042 0.000 0.488 140 E N -0.583 119.687 120.200 0.117 0.000 2.047 140 E HA -0.331 4.069 4.350 0.084 0.000 0.191 140 E C 2.248 178.896 176.600 0.081 0.000 0.987 140 E CA 3.050 59.501 56.400 0.086 0.000 0.799 140 E CB -0.259 29.472 29.700 0.051 0.000 0.752 140 E HN 0.210 8.591 8.360 0.083 0.028 0.449 141 E N -1.003 119.237 120.200 0.066 0.000 2.085 141 E HA -0.325 4.205 4.350 0.048 -0.151 0.194 141 E C 2.773 179.418 176.600 0.075 0.000 0.994 141 E CA 2.628 59.062 56.400 0.056 0.000 0.801 141 E CB 0.013 29.735 29.700 0.036 0.000 0.743 141 E HN -0.754 7.642 8.360 0.060 0.000 0.453 142 L N -2.011 119.269 121.223 0.096 0.000 2.156 142 L HA -0.216 4.173 4.340 0.080 0.000 0.208 142 L C 1.732 178.754 176.870 0.253 0.000 1.095 142 L CA 3.110 58.020 54.840 0.117 0.000 0.770 142 L CB -0.401 41.668 42.059 0.017 0.000 0.914 142 L HN -0.513 7.771 8.230 0.089 0.000 0.439 143 Q N -0.264 119.736 119.800 0.333 0.000 2.119 143 Q HA -0.357 4.120 4.340 0.228 0.000 0.201 143 Q C 2.324 178.370 176.000 0.076 0.000 0.972 143 Q CA 2.839 58.753 55.803 0.185 0.000 0.847 143 Q CB -0.642 28.120 28.738 0.040 0.000 0.903 143 Q HN -0.207 8.251 8.270 0.314 0.000 0.433 144 E N -0.055 120.186 120.200 0.068 0.000 2.085 144 E HA -0.355 4.012 4.350 0.027 0.000 0.194 144 E C 2.508 179.139 176.600 0.052 0.000 0.994 144 E CA 2.853 59.280 56.400 0.045 0.000 0.801 144 E CB -0.297 29.426 29.700 0.040 0.000 0.743 144 E HN -0.510 7.903 8.360 0.088 0.000 0.453 145 M N -1.548 118.094 119.600 0.070 0.000 2.086 145 M HA -0.296 4.218 4.480 0.058 0.000 0.261 145 M C 2.482 178.828 176.300 0.076 0.000 1.067 145 M CA 2.080 57.422 55.300 0.070 0.000 1.116 145 M CB -0.901 31.742 32.600 0.072 0.000 1.348 145 M HN -0.531 7.726 8.290 0.084 0.083 0.407 146 I N 0.762 121.391 120.570 0.099 0.000 2.264 146 I HA -0.485 3.733 4.170 0.080 0.000 0.248 146 I C 1.483 177.627 176.117 0.046 0.000 1.111 146 I CA 3.128 64.478 61.300 0.084 0.000 1.382 146 I CB -0.227 37.847 38.000 0.123 0.000 1.060 146 I HN -0.365 7.923 8.210 0.130 0.000 0.418 147 D N -0.306 120.113 120.400 0.031 0.000 2.117 147 D HA -0.295 4.349 4.640 0.007 0.000 0.198 147 D C 2.350 178.663 176.300 0.022 0.000 0.982 147 D CA 3.338 57.347 54.000 0.015 0.000 0.828 147 D CB -0.726 40.076 40.800 0.003 0.000 0.967 147 D HN -0.494 7.899 8.370 0.039 0.000 0.464 148 E N -0.445 119.773 120.200 0.030 0.000 2.023 148 E HA -0.273 4.093 4.350 0.026 0.000 0.196 148 E C 2.012 178.632 176.600 0.034 0.000 1.003 148 E CA 2.534 58.953 56.400 0.032 0.000 0.809 148 E CB -0.261 29.462 29.700 0.037 0.000 0.755 148 E HN -0.428 7.864 8.360 0.037 0.090 0.449 149 A N -3.524 119.323 122.820 0.044 0.000 1.935 149 A HA 0.000 4.346 4.320 0.044 0.000 0.214 149 A C 0.995 178.604 177.584 0.041 0.000 1.178 149 A CA 1.366 53.432 52.037 0.048 0.000 0.640 149 A CB 0.404 19.445 19.000 0.067 0.000 0.825 149 A HN -0.577 7.603 8.150 0.049 0.000 0.447 150 D N -1.572 118.850 120.400 0.037 0.000 2.767 150 D HA 0.109 4.766 4.640 0.028 0.000 0.241 150 D C -0.382 175.929 176.300 0.018 0.000 1.187 150 D CA -1.538 52.478 54.000 0.027 0.000 0.999 150 D CB -1.031 39.785 40.800 0.026 0.000 1.042 150 D HN -0.565 7.829 8.370 0.039 0.000 0.510 151 R N -0.102 120.409 120.500 0.018 0.000 2.082 151 R HA -0.316 4.182 4.340 0.013 -0.150 0.234 151 R C 1.324 177.629 176.300 0.008 0.000 1.136 151 R CA 2.506 58.614 56.100 0.013 0.000 0.935 151 R CB -0.150 30.158 30.300 0.014 0.000 0.842 151 R HN -0.576 7.639 8.270 0.022 0.068 0.430 152 D N -2.334 118.072 120.400 0.009 0.000 2.172 152 D HA -0.206 4.437 4.640 0.004 0.000 0.196 152 D C 0.392 176.694 176.300 0.003 0.000 0.999 152 D CA 0.882 54.886 54.000 0.006 0.000 0.856 152 D CB -0.311 40.493 40.800 0.007 0.000 0.934 152 D HN -0.012 8.365 8.370 0.011 0.000 0.453 153 G N 0.691 109.493 108.800 0.005 0.000 2.452 153 G HA2 -0.355 3.802 3.960 0.001 0.000 0.275 153 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.275 153 G C -0.749 174.152 174.900 0.002 0.000 1.131 153 G CA -0.235 44.865 45.100 0.001 0.000 1.031 153 G HN -0.174 7.997 8.290 0.008 0.123 0.511 154 D N 0.132 120.536 120.400 0.006 0.000 2.091 154 D HA -0.108 4.535 4.640 0.005 0.000 0.199 154 D C 1.013 177.315 176.300 0.004 0.000 0.980 154 D CA 1.088 55.092 54.000 0.006 0.000 0.831 154 D CB 0.530 41.336 40.800 0.011 0.000 0.987 154 D HN -0.204 8.506 8.370 0.009 -0.335 0.460 155 G N -2.024 106.779 108.800 0.005 0.000 4.386 155 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.185 155 G HA3 -0.093 3.869 3.960 0.003 0.000 0.185 155 G C -1.663 173.239 174.900 0.003 0.000 1.725 155 G CA -0.031 45.070 45.100 0.002 0.000 0.941 155 G HN -0.660 7.988 8.290 0.008 -0.353 0.315 156 E N -0.464 119.742 120.200 0.010 0.000 2.383 156 E HA 0.722 5.220 4.350 -0.006 -0.152 0.275 156 E C -0.938 175.682 176.600 0.033 0.000 0.918 156 E CA -1.548 54.857 56.400 0.008 0.000 0.764 156 E CB 4.529 34.231 29.700 0.004 0.000 1.252 156 E HN -0.470 7.899 8.360 0.014 0.000 0.449 157 V N -0.026 119.914 119.914 0.042 0.000 2.837 157 V HA 0.341 4.511 4.120 0.083 0.000 0.310 157 V C -1.788 174.425 176.094 0.197 0.000 1.059 157 V CA -0.974 61.386 62.300 0.100 0.000 1.004 157 V CB 2.349 34.229 31.823 0.094 0.000 1.045 157 V HN 0.216 8.407 8.190 0.001 0.000 0.465 158 S N 1.380 117.181 115.700 0.168 0.000 2.758 158 S HA 0.477 5.037 4.470 0.150 0.000 0.292 158 S C 1.681 176.188 174.600 -0.155 0.000 1.131 158 S CA -1.687 56.559 58.200 0.076 0.000 0.997 158 S CB 2.920 66.112 63.200 -0.012 0.000 1.111 158 S HN -0.061 8.329 8.310 0.133 0.000 0.552 159 E N 0.243 120.003 120.200 -0.734 0.000 2.147 159 E HA -0.515 2.272 4.350 -2.605 0.000 0.199 159 E C 1.676 178.008 176.600 -0.446 0.000 1.005 159 E CA 2.871 58.571 56.400 -1.167 0.000 0.810 159 E CB -0.990 28.235 29.700 -0.791 0.000 0.736 159 E HN 0.738 8.850 8.360 -0.415 0.000 0.460 160 Q N -2.046 117.629 119.800 -0.208 0.000 2.439 160 Q HA -0.256 4.033 4.340 -0.086 0.000 0.211 160 Q C 1.540 177.558 176.000 0.029 0.000 0.978 160 Q CA 2.028 57.788 55.803 -0.072 0.000 0.897 160 Q CB -0.256 28.456 28.738 -0.043 0.000 0.956 160 Q HN -0.505 7.591 8.270 -0.212 0.047 0.483 161 E N -2.022 118.252 120.200 0.124 0.000 2.057 161 E HA -0.121 4.321 4.350 0.153 0.000 0.190 161 E C 1.896 178.696 176.600 0.333 0.000 0.969 161 E CA 1.931 58.464 56.400 0.222 0.000 0.812 161 E CB 0.451 30.303 29.700 0.254 0.000 0.777 161 E HN -0.631 7.756 8.360 0.110 0.039 0.455 162 F N 1.471 121.609 119.950 0.313 0.000 2.113 162 F HA -0.221 4.383 4.527 0.128 0.000 0.297 162 F C 1.673 177.512 175.800 0.065 0.000 1.103 162 F CA 1.505 59.607 58.000 0.170 0.000 1.248 162 F CB -0.104 38.897 39.000 0.001 0.000 0.999 162 F HN -0.673 8.012 8.300 0.642 0.000 0.475 163 L N -2.353 118.875 121.223 0.008 0.000 1.989 163 L HA -0.488 3.770 4.340 -0.136 0.000 0.211 163 L C 2.076 178.945 176.870 -0.001 0.000 1.071 163 L CA 3.595 58.385 54.840 -0.082 0.000 0.749 163 L CB -0.738 41.232 42.059 -0.147 0.000 0.890 163 L HN -0.248 8.012 8.230 0.050 0.000 0.431 164 R N -1.882 118.631 120.500 0.022 0.000 2.090 164 R HA -0.233 4.107 4.340 0.001 0.000 0.228 164 R C 2.602 178.930 176.300 0.046 0.000 1.110 164 R CA 3.110 59.223 56.100 0.022 0.000 0.973 164 R CB -0.094 30.216 30.300 0.017 0.000 0.869 164 R HN -0.260 7.906 8.270 0.030 0.122 0.440 165 I N -1.712 118.909 120.570 0.085 0.000 2.353 165 I HA -0.239 3.964 4.170 0.055 0.000 0.248 165 I C 1.451 177.617 176.117 0.083 0.000 1.119 165 I CA 0.863 62.212 61.300 0.083 0.000 1.417 165 I CB -0.809 37.251 38.000 0.099 0.000 1.078 165 I HN -0.439 7.842 8.210 0.118 0.000 0.421 166 M N -1.281 118.393 119.600 0.123 0.000 2.082 166 M HA -0.356 4.186 4.480 0.104 0.000 0.258 166 M C 1.702 178.030 176.300 0.046 0.000 1.069 166 M CA 2.445 57.809 55.300 0.106 0.000 1.102 166 M CB 0.074 32.768 32.600 0.157 0.000 1.336 166 M HN -0.572 7.820 8.290 0.169 0.000 0.404 167 K N -1.957 118.458 120.400 0.025 0.000 1.974 167 K HA -0.145 4.176 4.320 0.001 0.000 0.211 167 K C 0.749 177.350 176.600 0.002 0.000 1.039 167 K CA 1.368 57.658 56.287 0.004 0.000 0.947 167 K CB 0.517 33.012 32.500 -0.008 0.000 0.735 167 K HN -0.451 7.816 8.250 0.029 0.000 0.441 168 K N -0.014 120.387 120.400 0.002 0.000 2.349 168 K HA -0.046 4.268 4.320 -0.010 0.000 0.289 168 K C -0.384 176.212 176.600 -0.007 0.000 1.064 168 K CA -0.145 56.139 56.287 -0.004 0.000 0.947 168 K CB -0.201 32.298 32.500 -0.002 0.000 1.007 168 K HN -0.439 7.814 8.250 0.006 0.000 0.478 169 T N 7.691 122.232 114.554 -0.021 0.000 2.770 169 T HA 0.205 4.537 4.350 -0.031 0.000 0.297 169 T C -0.593 174.073 174.700 -0.057 0.000 0.997 169 T CA -0.527 61.550 62.100 -0.039 0.000 0.949 169 T CB 1.063 69.902 68.868 -0.049 0.000 0.941 169 T HN 0.111 8.338 8.240 -0.022 0.000 0.457 170 S N 6.923 122.590 115.700 -0.055 0.000 2.481 170 S HA 0.020 4.462 4.470 -0.046 0.000 0.276 170 S C 0.082 174.610 174.600 -0.120 0.000 1.247 170 S CA -0.087 58.078 58.200 -0.058 0.000 1.053 170 S CB 0.597 63.781 63.200 -0.026 0.000 0.925 170 S HN 0.384 8.669 8.310 -0.041 0.000 0.491 171 L N 8.515 129.658 121.223 -0.133 0.000 2.375 171 L HA 0.089 4.126 4.340 -0.505 0.000 0.276 171 L C -1.398 175.402 176.870 -0.116 0.000 1.162 171 L CA -0.179 54.501 54.840 -0.267 0.000 0.991 171 L CB -0.408 41.561 42.059 -0.151 0.000 1.315 171 L HN 0.394 8.573 8.230 -0.085 0.000 0.431 172 Y N 0.000 120.306 120.300 0.009 0.000 2.660 172 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 172 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 172 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 172 Y HN 0.000 8.001 8.280 -0.464 0.000 0.758