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 1z09_10_B DATA FIRST_RESID 97 DATA SEQUENCE MAEVEETLKR LQSQKGVQGI IVVNTEGIPI KSTMDNPTTT QYASLMHSFI DATA SEQUENCE LKARSTVRDI DPQNDLTFLR IRSKKNEIMV APDKDYFLIV IQNPTE 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 97 M HA 0.000 4.544 4.480 0.107 0.000 0.227 97 M C 0.000 176.357 176.300 0.095 0.000 1.140 97 M CA 0.000 55.356 55.300 0.093 0.000 0.988 97 M CB 0.000 32.656 32.600 0.092 0.000 1.302 98 A N 0.521 123.378 122.820 0.063 0.000 1.972 98 A HA -0.026 4.530 4.320 0.060 -0.200 0.219 98 A C 1.475 179.081 177.584 0.036 0.000 1.169 98 A CA 2.482 54.549 52.037 0.050 0.000 0.635 98 A CB -0.714 18.307 19.000 0.035 0.000 0.810 98 A HN 0.286 8.466 8.150 0.051 0.000 0.446 99 E N -1.889 118.330 120.200 0.033 0.000 2.152 99 E HA -0.204 4.300 4.350 0.012 -0.146 0.192 99 E C 2.435 179.043 176.600 0.012 0.000 0.983 99 E CA 2.082 58.493 56.400 0.019 0.000 0.818 99 E CB -0.234 29.477 29.700 0.019 0.000 0.758 99 E HN 0.313 8.678 8.360 0.037 0.017 0.467 100 V N 0.830 120.762 119.914 0.029 0.000 2.261 100 V HA -0.368 3.751 4.120 -0.002 0.000 0.246 100 V C 1.892 177.943 176.094 -0.071 0.000 1.047 100 V CA 3.748 66.053 62.300 0.008 0.000 1.015 100 V CB -0.194 31.686 31.823 0.094 0.000 0.642 100 V HN -0.181 7.943 8.190 0.052 0.097 0.446 101 E N -2.518 117.645 120.200 -0.063 0.000 2.171 101 E HA -0.458 3.716 4.350 -0.294 0.000 0.197 101 E C 2.003 178.551 176.600 -0.087 0.000 0.997 101 E CA 2.979 59.299 56.400 -0.133 0.000 0.810 101 E CB -0.927 28.756 29.700 -0.027 0.000 0.738 101 E HN -0.576 7.798 8.360 0.024 0.000 0.467 102 E N -0.500 119.674 120.200 -0.043 0.000 2.110 102 E HA -0.272 4.062 4.350 -0.026 0.000 0.193 102 E C 1.992 178.569 176.600 -0.038 0.000 0.988 102 E CA 2.604 58.987 56.400 -0.030 0.000 0.804 102 E CB -0.232 29.460 29.700 -0.012 0.000 0.745 102 E HN -0.506 7.721 8.360 -0.025 0.118 0.458 103 T N 2.344 116.872 114.554 -0.043 0.000 2.720 103 T HA -0.363 3.974 4.350 -0.023 0.000 0.268 103 T C 2.039 176.709 174.700 -0.051 0.000 1.037 103 T CA 3.972 66.049 62.100 -0.038 0.000 1.144 103 T CB -0.277 68.570 68.868 -0.035 0.000 0.864 103 T HN -0.408 7.686 8.240 -0.044 0.120 0.444 104 L N -1.112 120.057 121.223 -0.090 0.000 2.043 104 L HA -0.366 3.927 4.340 -0.078 0.000 0.212 104 L C 2.377 179.213 176.870 -0.055 0.000 1.075 104 L CA 3.450 58.234 54.840 -0.092 0.000 0.752 104 L CB -0.661 41.302 42.059 -0.160 0.000 0.891 104 L HN -0.652 7.425 8.230 -0.122 0.080 0.432 105 K N -2.000 118.370 120.400 -0.050 0.000 2.147 105 K HA -0.306 3.997 4.320 -0.029 0.000 0.205 105 K C 2.368 178.955 176.600 -0.021 0.000 1.049 105 K CA 3.109 59.377 56.287 -0.031 0.000 0.936 105 K CB -0.684 31.801 32.500 -0.026 0.000 0.722 105 K HN -0.343 7.865 8.250 -0.059 0.006 0.446 106 R N -1.391 119.097 120.500 -0.020 0.000 2.237 106 R HA -0.202 4.131 4.340 -0.011 0.000 0.219 106 R C 2.623 178.917 176.300 -0.009 0.000 1.080 106 R CA 2.376 58.469 56.100 -0.013 0.000 0.995 106 R CB -0.258 30.036 30.300 -0.011 0.000 0.875 106 R HN -0.429 7.698 8.270 -0.025 0.127 0.462 107 L N -2.505 118.712 121.223 -0.010 0.000 2.191 107 L HA -0.301 4.043 4.340 0.007 0.000 0.212 107 L C 1.363 178.230 176.870 -0.004 0.000 1.103 107 L CA 2.210 57.050 54.840 -0.001 0.000 0.769 107 L CB -0.662 41.396 42.059 -0.002 0.000 0.908 107 L HN -0.066 7.967 8.230 -0.018 0.186 0.438 108 Q N -2.819 116.976 119.800 -0.009 0.000 2.425 108 Q HA -0.128 4.206 4.340 -0.010 0.000 0.204 108 Q C 0.885 176.880 176.000 -0.009 0.000 0.933 108 Q CA 0.622 56.419 55.803 -0.010 0.000 0.939 108 Q CB -0.049 28.681 28.738 -0.012 0.000 1.044 108 Q HN -0.440 7.670 8.270 -0.013 0.153 0.513 109 S N -0.568 115.127 115.700 -0.008 0.000 2.528 109 S HA -0.254 4.212 4.470 -0.008 0.000 0.244 109 S C 0.477 175.073 174.600 -0.007 0.000 0.982 109 S CA 1.954 60.150 58.200 -0.008 0.000 0.953 109 S CB 0.061 63.257 63.200 -0.007 0.000 0.754 109 S HN -0.314 7.790 8.310 -0.008 0.201 0.529 110 Q N 0.481 120.276 119.800 -0.007 0.000 1.367 110 Q HA -0.112 4.223 4.340 -0.007 0.000 0.686 110 Q C 0.660 176.655 176.000 -0.008 0.000 0.896 110 Q CA 1.194 56.992 55.803 -0.007 0.000 0.883 110 Q CB 0.489 29.223 28.738 -0.006 0.000 1.471 110 Q HN -0.570 7.593 8.270 -0.007 0.103 0.308 111 K N -4.384 116.011 120.400 -0.009 0.000 1.302 111 K HA -0.054 4.260 4.320 -0.010 0.000 0.079 111 K C 0.823 177.416 176.600 -0.012 0.000 2.369 111 K CA 0.180 56.461 56.287 -0.010 0.000 1.020 111 K CB 0.241 32.736 32.500 -0.009 0.000 2.630 111 K HN -0.127 8.117 8.250 -0.010 0.000 0.345 112 G N 0.218 109.011 108.800 -0.012 0.000 2.462 112 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.220 112 G HA3 -0.218 3.854 3.960 -0.014 -0.120 0.220 112 G C -0.447 174.441 174.900 -0.019 0.000 1.121 112 G CA 1.112 46.204 45.100 -0.015 0.000 0.758 112 G HN -0.262 8.104 8.290 -0.011 -0.083 0.559 113 V N -1.281 118.621 119.914 -0.019 0.000 5.861 113 V HA -0.422 3.684 4.120 -0.024 0.000 0.214 113 V C 0.219 176.292 176.094 -0.034 0.000 0.740 113 V CA 1.410 63.695 62.300 -0.024 0.000 0.753 113 V CB -1.767 30.044 31.823 -0.020 0.000 0.817 113 V HN -0.305 7.977 8.190 -0.015 -0.101 0.410 114 Q N 1.954 121.726 119.800 -0.045 0.000 2.402 114 Q HA 0.076 4.382 4.340 -0.057 0.000 0.206 114 Q C 0.183 176.134 176.000 -0.081 0.000 0.919 114 Q CA -0.533 55.231 55.803 -0.066 0.000 0.923 114 Q CB 1.491 30.180 28.738 -0.081 0.000 1.048 114 Q HN 0.090 8.240 8.270 -0.043 0.094 0.515 115 G N -4.005 104.754 108.800 -0.069 0.000 2.312 115 G HA2 -0.058 3.875 3.960 -0.046 0.000 0.322 115 G HA3 -0.058 3.851 3.960 -0.086 0.000 0.322 115 G C -3.226 171.641 174.900 -0.055 0.000 1.645 115 G CA -0.231 44.830 45.100 -0.065 0.000 0.919 115 G HN -0.581 7.642 8.290 -0.055 0.033 0.699 116 I N 1.959 122.511 120.570 -0.030 0.000 2.474 116 I HA 0.318 4.480 4.170 -0.013 0.000 0.294 116 I C -1.364 174.757 176.117 0.007 0.000 1.005 116 I CA -1.140 60.153 61.300 -0.012 0.000 1.113 116 I CB 3.138 41.132 38.000 -0.011 0.000 1.289 116 I HN 0.261 8.456 8.210 -0.025 0.000 0.436 117 I N 7.202 127.792 120.570 0.032 0.000 2.476 117 I HA 0.326 4.659 4.170 0.050 -0.133 0.281 117 I C -1.505 174.660 176.117 0.080 0.000 1.040 117 I CA -0.968 60.370 61.300 0.063 0.000 1.094 117 I CB 2.318 40.379 38.000 0.101 0.000 1.219 117 I HN 0.163 8.394 8.210 0.035 0.000 0.450 118 V N 8.860 128.814 119.914 0.067 0.000 2.509 118 V HA 0.063 4.231 4.120 0.080 0.000 0.284 118 V C -1.578 174.617 176.094 0.169 0.000 1.047 118 V CA -0.538 61.815 62.300 0.088 0.000 0.952 118 V CB 0.722 32.557 31.823 0.020 0.000 0.988 118 V HN 1.109 9.211 8.190 0.052 0.119 0.469 119 V N 6.371 126.440 119.914 0.258 0.000 2.656 119 V HA 0.247 4.602 4.120 0.201 -0.114 0.307 119 V C -1.679 174.650 176.094 0.391 0.000 1.051 119 V CA -1.631 60.830 62.300 0.268 0.000 0.893 119 V CB 3.451 35.412 31.823 0.229 0.000 0.999 119 V HN 0.757 9.027 8.190 0.283 0.090 0.426 120 N N 5.990 124.837 118.700 0.245 0.000 2.364 120 N HA 0.124 4.817 4.740 -0.079 0.000 0.264 120 N C 1.551 177.132 175.510 0.117 0.000 1.263 120 N CA -1.361 51.733 53.050 0.074 0.000 0.959 120 N CB 0.730 39.204 38.487 -0.022 0.000 1.204 120 N HN -0.389 8.094 8.380 0.171 0.000 0.550 121 T N -1.994 112.581 114.554 0.035 0.000 2.996 121 T HA -0.284 4.322 4.350 0.346 -0.049 0.271 121 T C 0.328 175.022 174.700 -0.011 0.000 1.126 121 T CA 3.262 65.433 62.100 0.118 0.000 1.103 121 T CB -0.349 68.544 68.868 0.043 0.000 0.870 121 T HN 0.327 8.474 8.240 -0.155 0.000 0.528 122 E N -0.407 119.774 120.200 -0.032 0.000 2.274 122 E HA -0.091 4.229 4.350 -0.051 0.000 0.194 122 E C 0.453 176.997 176.600 -0.094 0.000 0.996 122 E CA 0.209 56.576 56.400 -0.055 0.000 0.840 122 E CB -0.450 29.224 29.700 -0.043 0.000 0.772 122 E HN -0.348 8.071 8.360 -0.024 -0.073 0.491 123 G N -0.388 108.344 108.800 -0.114 0.000 2.207 123 G HA2 -0.414 3.442 3.960 -0.174 0.000 0.216 123 G HA3 -0.414 3.431 3.960 -0.192 0.000 0.216 123 G C -1.211 173.537 174.900 -0.253 0.000 1.053 123 G CA 0.224 45.208 45.100 -0.194 0.000 0.764 123 G HN -0.075 8.161 8.290 -0.066 0.015 0.495 124 I N -1.034 119.462 120.570 -0.123 0.000 2.571 124 I HA 0.442 4.521 4.170 -0.151 0.000 0.286 124 I C -2.690 173.422 176.117 -0.009 0.000 1.134 124 I CA -3.456 57.787 61.300 -0.095 0.000 1.052 124 I CB 2.742 40.699 38.000 -0.072 0.000 1.237 124 I HN -0.665 7.717 8.210 -0.056 -0.205 0.435 125 P HA 0.137 4.777 4.420 0.104 -0.157 0.267 125 P C -1.444 175.892 177.300 0.059 0.000 1.209 125 P CA 0.137 63.275 63.100 0.063 0.000 0.763 125 P CB -0.084 31.653 31.700 0.063 0.000 0.816 126 I N 2.089 122.712 120.570 0.088 0.000 5.513 126 I HA 0.001 4.203 4.170 0.053 0.000 0.233 126 I C -0.380 175.778 176.117 0.068 0.000 0.920 126 I CA -0.821 60.525 61.300 0.076 0.000 1.843 126 I CB 0.170 38.231 38.000 0.102 0.000 1.466 126 I HN 0.549 8.737 8.210 0.123 0.096 0.469 127 K N 0.944 121.388 120.400 0.075 0.000 2.380 127 K HA -0.009 4.333 4.320 0.037 0.000 0.267 127 K C -1.299 175.322 176.600 0.035 0.000 0.990 127 K CA 1.318 57.631 56.287 0.044 0.000 0.946 127 K CB 0.720 33.237 32.500 0.029 0.000 0.937 127 K HN -0.121 8.188 8.250 0.099 0.000 0.491 128 S N 1.014 116.727 115.700 0.021 0.000 2.580 128 S HA 0.361 5.026 4.470 0.014 -0.187 0.281 128 S C -0.456 174.147 174.600 0.006 0.000 1.129 128 S CA -0.364 57.845 58.200 0.016 0.000 0.862 128 S CB 2.747 65.962 63.200 0.025 0.000 1.090 128 S HN 0.038 8.359 8.310 0.018 0.000 0.451 129 T N -2.305 112.248 114.554 -0.002 0.000 3.122 129 T HA 0.120 4.467 4.350 -0.004 0.000 0.250 129 T C 0.321 175.015 174.700 -0.009 0.000 1.067 129 T CA 0.550 62.646 62.100 -0.006 0.000 0.966 129 T CB 0.414 69.275 68.868 -0.011 0.000 1.002 129 T HN 0.368 8.606 8.240 -0.003 0.000 0.542 130 M N 1.167 120.763 119.600 -0.007 0.000 2.116 130 M HA 0.096 4.566 4.480 -0.017 0.000 0.235 130 M C 0.351 176.649 176.300 -0.004 0.000 1.193 130 M CA 0.544 55.837 55.300 -0.011 0.000 0.959 130 M CB 0.971 33.562 32.600 -0.015 0.000 1.313 130 M HN -0.521 7.696 8.290 -0.002 0.071 0.530 131 D N 0.555 120.953 120.400 -0.004 0.000 2.088 131 D HA -0.258 4.382 4.640 -0.001 0.000 0.196 131 D C -0.025 176.279 176.300 0.005 0.000 0.983 131 D CA 2.936 56.936 54.000 0.000 0.000 0.846 131 D CB 0.551 41.351 40.800 -0.000 0.000 0.992 131 D HN 0.292 8.657 8.370 -0.009 0.000 0.448 132 N N -6.201 112.505 118.700 0.010 0.000 2.531 132 N HA -0.062 4.688 4.740 0.016 0.000 0.302 132 N C -2.066 173.456 175.510 0.020 0.000 0.681 132 N CA 0.670 53.729 53.050 0.014 0.000 0.948 132 N CB -0.790 37.704 38.487 0.011 0.000 2.233 132 N HN -0.025 8.360 8.380 0.009 0.000 1.422 133 P HA 0.065 4.499 4.420 0.023 0.000 0.221 133 P C 1.228 178.549 177.300 0.036 0.000 1.150 133 P CA 2.190 65.304 63.100 0.024 0.000 0.800 133 P CB 0.099 31.810 31.700 0.019 0.000 0.787 134 T N -0.475 114.098 114.554 0.032 0.000 2.746 134 T HA -0.320 4.281 4.350 0.056 -0.217 0.267 134 T C 1.934 176.676 174.700 0.070 0.000 1.039 134 T CA 5.414 67.540 62.100 0.042 0.000 1.142 134 T CB -0.777 68.096 68.868 0.008 0.000 0.866 134 T HN 0.486 8.711 8.240 0.021 0.028 0.444 135 T N 2.820 117.405 114.554 0.052 0.000 2.665 135 T HA -0.229 4.165 4.350 0.073 0.000 0.268 135 T C 1.728 176.483 174.700 0.091 0.000 1.035 135 T CA 4.418 66.559 62.100 0.068 0.000 1.151 135 T CB -0.762 68.133 68.868 0.044 0.000 0.862 135 T HN 0.190 8.354 8.240 0.034 0.097 0.438 136 T N 0.724 115.317 114.554 0.066 0.000 2.939 136 T HA -0.108 4.271 4.350 0.048 0.000 0.254 136 T C 1.672 176.409 174.700 0.063 0.000 1.041 136 T CA 3.197 65.328 62.100 0.053 0.000 1.142 136 T CB -0.561 68.324 68.868 0.028 0.000 0.874 136 T HN -0.707 7.565 8.240 0.052 0.000 0.452 137 Q N 2.534 122.377 119.800 0.073 0.000 2.096 137 Q HA -0.413 3.953 4.340 0.043 0.000 0.204 137 Q C 2.365 178.426 176.000 0.101 0.000 0.982 137 Q CA 3.017 58.863 55.803 0.072 0.000 0.850 137 Q CB -0.733 28.050 28.738 0.075 0.000 0.901 137 Q HN -0.028 8.283 8.270 0.067 0.000 0.422 138 Y N 0.591 120.899 120.300 0.014 0.000 2.301 138 Y HA -0.297 4.261 4.550 0.014 0.000 0.295 138 Y C 0.693 176.615 175.900 0.036 0.000 1.119 138 Y CA 2.518 60.629 58.100 0.018 0.000 1.162 138 Y CB 0.585 39.052 38.460 0.012 0.000 1.046 138 Y HN -0.403 8.019 8.280 0.248 0.006 0.538 139 A N -0.221 122.707 122.820 0.180 0.000 1.873 139 A HA -0.507 3.915 4.320 0.170 0.000 0.218 139 A C 1.804 179.413 177.584 0.043 0.000 1.193 139 A CA 3.576 55.683 52.037 0.118 0.000 0.629 139 A CB -1.076 17.987 19.000 0.105 0.000 0.826 139 A HN -0.241 8.050 8.150 0.235 0.000 0.447 140 S N -1.042 114.665 115.700 0.012 0.000 2.382 140 S HA -0.328 4.139 4.470 -0.004 0.000 0.228 140 S C 1.885 176.490 174.600 0.009 0.000 1.027 140 S CA 4.580 62.782 58.200 0.003 0.000 0.991 140 S CB -0.116 63.075 63.200 -0.015 0.000 0.823 140 S HN -0.272 8.050 8.310 0.021 0.000 0.469 141 L N 1.337 122.518 121.223 -0.069 0.000 2.027 141 L HA -0.281 4.026 4.340 -0.054 0.000 0.206 141 L C 1.372 178.159 176.870 -0.138 0.000 1.074 141 L CA 3.292 58.061 54.840 -0.118 0.000 0.745 141 L CB 0.164 42.097 42.059 -0.210 0.000 0.898 141 L HN -0.951 7.160 8.230 -0.079 0.072 0.433 142 M N -2.341 117.097 119.600 -0.270 0.000 2.229 142 M HA -0.340 4.054 4.480 -0.142 0.000 0.264 142 M C 1.407 177.746 176.300 0.064 0.000 1.063 142 M CA 2.849 58.052 55.300 -0.161 0.000 1.114 142 M CB -0.998 31.429 32.600 -0.288 0.000 1.387 142 M HN 0.326 8.273 8.290 -0.392 0.107 0.420 143 H N 0.973 120.031 119.070 -0.020 0.000 2.289 143 H HA -0.470 4.099 4.556 0.022 0.000 0.296 143 H C 1.950 177.283 175.328 0.007 0.000 1.091 143 H CA 4.734 60.782 56.048 0.000 0.000 1.274 143 H CB 0.292 30.036 29.762 -0.029 0.000 1.364 143 H HN 0.437 8.690 8.280 0.129 0.105 0.490 144 S N -1.001 114.725 115.700 0.043 0.000 2.365 144 S HA -0.429 4.008 4.470 -0.056 0.000 0.225 144 S C 1.907 176.493 174.600 -0.023 0.000 1.039 144 S CA 3.165 61.358 58.200 -0.011 0.000 1.033 144 S CB -0.172 63.056 63.200 0.048 0.000 0.887 144 S HN -0.687 7.705 8.310 0.136 0.000 0.447 145 F N 2.743 122.634 119.950 -0.099 0.000 2.216 145 F HA -0.339 4.148 4.527 -0.066 0.000 0.300 145 F C 0.815 176.563 175.800 -0.086 0.000 1.085 145 F CA 3.095 61.047 58.000 -0.080 0.000 1.326 145 F CB 0.229 39.185 39.000 -0.072 0.000 1.027 145 F HN -0.991 7.349 8.300 0.193 0.076 0.497 146 I N -0.615 119.938 120.570 -0.028 0.000 2.163 146 I HA -0.530 3.621 4.170 -0.032 0.000 0.243 146 I C 1.742 177.731 176.117 -0.213 0.000 1.085 146 I CA 2.677 63.916 61.300 -0.101 0.000 1.347 146 I CB -1.474 36.468 38.000 -0.096 0.000 1.044 146 I HN -0.089 8.026 8.210 0.037 0.117 0.408 147 L N -0.761 120.314 121.223 -0.247 0.000 2.079 147 L HA -0.499 3.734 4.340 -0.178 0.000 0.210 147 L C 1.936 178.673 176.870 -0.222 0.000 1.081 147 L CA 3.847 58.559 54.840 -0.212 0.000 0.752 147 L CB -0.319 41.617 42.059 -0.204 0.000 0.896 147 L HN -0.592 7.470 8.230 -0.279 0.000 0.433 148 K N -1.098 119.119 120.400 -0.306 0.000 2.002 148 K HA -0.425 3.758 4.320 -0.229 0.000 0.209 148 K C 2.165 178.549 176.600 -0.360 0.000 1.048 148 K CA 3.587 59.666 56.287 -0.347 0.000 0.930 148 K CB -0.465 31.724 32.500 -0.518 0.000 0.714 148 K HN -0.609 7.328 8.250 -0.323 0.119 0.438 149 A N -0.775 121.749 122.820 -0.493 0.000 1.841 149 A HA -0.308 3.849 4.320 -0.272 0.000 0.216 149 A C 1.895 179.379 177.584 -0.167 0.000 1.199 149 A CA 3.275 55.125 52.037 -0.312 0.000 0.621 149 A CB -1.035 17.792 19.000 -0.289 0.000 0.835 149 A HN -0.075 7.658 8.150 -0.695 0.000 0.445 150 R N -1.331 119.087 120.500 -0.136 0.000 2.103 150 R HA -0.474 3.834 4.340 -0.054 0.000 0.242 150 R C 2.221 178.473 176.300 -0.079 0.000 1.142 150 R CA 3.729 59.782 56.100 -0.078 0.000 0.960 150 R CB -0.266 30.001 30.300 -0.055 0.000 0.858 150 R HN -0.189 7.986 8.270 -0.158 0.000 0.439 151 S N -1.138 114.500 115.700 -0.103 0.000 2.344 151 S HA -0.325 4.107 4.470 -0.065 0.000 0.217 151 S C 1.961 176.515 174.600 -0.076 0.000 1.033 151 S CA 3.532 61.682 58.200 -0.084 0.000 1.017 151 S CB -0.249 62.891 63.200 -0.099 0.000 0.941 151 S HN 0.257 8.368 8.310 -0.133 0.119 0.430 152 T N 5.479 119.976 114.554 -0.096 0.000 2.684 152 T HA -0.344 4.108 4.350 -0.061 -0.138 0.267 152 T C 2.161 176.828 174.700 -0.056 0.000 1.036 152 T CA 5.215 67.269 62.100 -0.076 0.000 1.148 152 T CB 0.093 68.900 68.868 -0.102 0.000 0.863 152 T HN 0.421 8.463 8.240 -0.130 0.119 0.436 153 V N 1.256 121.134 119.914 -0.060 0.000 2.255 153 V HA -0.470 3.634 4.120 -0.027 0.000 0.247 153 V C 1.590 177.669 176.094 -0.026 0.000 1.051 153 V CA 3.926 66.205 62.300 -0.036 0.000 1.018 153 V CB -0.547 31.254 31.823 -0.037 0.000 0.641 153 V HN 0.683 8.695 8.190 -0.083 0.129 0.445 154 R N -1.291 119.192 120.500 -0.029 0.000 2.148 154 R HA -0.263 4.314 4.340 -0.014 -0.245 0.227 154 R C 1.586 177.874 176.300 -0.020 0.000 1.103 154 R CA 2.568 58.655 56.100 -0.020 0.000 0.983 154 R CB -0.366 29.921 30.300 -0.022 0.000 0.874 154 R HN -0.085 8.053 8.270 -0.038 0.109 0.451 155 D N -2.324 118.061 120.400 -0.025 0.000 2.123 155 D HA -0.196 4.432 4.640 -0.020 0.000 0.196 155 D C 1.842 178.132 176.300 -0.015 0.000 0.992 155 D CA 2.723 56.710 54.000 -0.021 0.000 0.833 155 D CB -0.230 40.555 40.800 -0.026 0.000 0.954 155 D HN -0.229 8.012 8.370 -0.033 0.109 0.455 156 I N -2.842 117.719 120.570 -0.014 0.000 2.546 156 I HA -0.200 3.965 4.170 -0.008 0.000 0.255 156 I C 0.207 176.320 176.117 -0.007 0.000 1.163 156 I CA 1.042 62.337 61.300 -0.009 0.000 1.457 156 I CB 0.140 38.136 38.000 -0.008 0.000 1.092 156 I HN -0.755 7.438 8.210 -0.018 0.006 0.434 157 D N -2.862 117.534 120.400 -0.007 0.000 2.738 157 D HA 0.356 4.993 4.640 -0.004 0.000 0.218 157 D C -1.935 174.362 176.300 -0.005 0.000 1.345 157 D CA -1.459 52.539 54.000 -0.004 0.000 0.943 157 D CB 3.251 44.050 40.800 -0.001 0.000 1.514 157 D HN -0.740 7.489 8.370 -0.010 0.135 0.585 158 P HA -0.045 4.370 4.420 -0.007 0.000 0.223 158 P C 0.069 177.368 177.300 -0.002 0.000 1.151 158 P CA 1.549 64.646 63.100 -0.005 0.000 0.787 158 P CB 0.567 32.264 31.700 -0.004 0.000 0.788 159 Q N -4.238 115.562 119.800 -0.000 0.000 2.280 159 Q HA 0.077 4.419 4.340 0.002 0.000 0.201 159 Q C -0.626 175.376 176.000 0.004 0.000 0.890 159 Q CA -0.661 55.143 55.803 0.002 0.000 0.947 159 Q CB 0.090 28.829 28.738 0.003 0.000 1.081 159 Q HN 0.204 8.438 8.270 -0.001 0.036 0.502 160 N N 1.909 120.611 118.700 0.003 0.000 2.485 160 N HA 0.033 4.778 4.740 0.008 0.000 0.243 160 N C -0.935 174.578 175.510 0.005 0.000 0.987 160 N CA -0.047 53.006 53.050 0.006 0.000 0.940 160 N CB 1.084 39.573 38.487 0.005 0.000 1.122 160 N HN -0.654 7.552 8.380 0.000 0.174 0.509 161 D N 3.287 123.693 120.400 0.009 0.000 2.398 161 D HA -0.059 4.584 4.640 0.006 0.000 0.247 161 D C -0.558 175.750 176.300 0.013 0.000 1.227 161 D CA -0.899 53.107 54.000 0.010 0.000 0.980 161 D CB 0.711 41.518 40.800 0.012 0.000 1.106 161 D HN -0.039 8.338 8.370 0.011 0.000 0.493 162 L N -0.881 120.348 121.223 0.010 0.000 2.265 162 L HA 0.265 4.619 4.340 0.024 0.000 0.289 162 L C -0.174 176.709 176.870 0.021 0.000 1.033 162 L CA -0.615 54.234 54.840 0.015 0.000 0.814 162 L CB -0.159 41.900 42.059 -0.001 0.000 1.203 162 L HN 0.086 8.320 8.230 0.007 0.000 0.423 163 T N 7.424 122.016 114.554 0.063 0.000 3.044 163 T HA 0.004 4.390 4.350 0.061 0.000 0.255 163 T C -0.947 173.870 174.700 0.195 0.000 1.073 163 T CA 1.359 63.525 62.100 0.110 0.000 1.125 163 T CB 0.679 69.628 68.868 0.135 0.000 0.908 163 T HN 0.406 8.690 8.240 0.073 0.000 0.480 164 F N -1.632 118.331 119.950 0.021 0.000 2.725 164 F HA 0.147 4.693 4.527 0.032 0.000 0.311 164 F C -2.170 173.659 175.800 0.048 0.000 1.121 164 F CA -0.256 57.762 58.000 0.031 0.000 0.978 164 F CB 3.417 42.430 39.000 0.021 0.000 1.274 164 F HN -0.819 7.595 8.300 0.189 0.000 0.440 165 L N 0.017 121.414 121.223 0.290 0.000 2.505 165 L HA 0.560 5.041 4.340 0.234 0.000 0.259 165 L C -2.365 174.644 176.870 0.232 0.000 0.952 165 L CA 0.049 55.032 54.840 0.237 0.000 0.840 165 L CB 3.699 45.866 42.059 0.181 0.000 1.358 165 L HN 0.466 8.790 8.230 0.157 0.000 0.409 166 R N 1.508 122.120 120.500 0.186 0.000 2.510 166 R HA 0.355 4.918 4.340 0.142 -0.138 0.294 166 R C -1.235 175.121 176.300 0.092 0.000 1.056 166 R CA -0.617 55.568 56.100 0.141 0.000 0.918 166 R CB 2.162 32.545 30.300 0.139 0.000 1.187 166 R HN 0.161 8.533 8.270 0.170 0.000 0.437 167 I N 4.245 124.851 120.570 0.060 0.000 2.365 167 I HA 0.015 4.208 4.170 0.038 0.000 0.291 167 I C -0.313 175.816 176.117 0.021 0.000 1.004 167 I CA -0.538 60.776 61.300 0.025 0.000 1.311 167 I CB 1.293 39.270 38.000 -0.038 0.000 1.401 167 I HN -0.347 7.899 8.210 0.060 0.000 0.491 168 R N 6.809 127.321 120.500 0.020 0.000 2.325 168 R HA 0.101 4.450 4.340 0.015 0.000 0.323 168 R C -0.858 175.446 176.300 0.006 0.000 1.177 168 R CA -0.963 55.145 56.100 0.014 0.000 1.018 168 R CB -1.191 29.119 30.300 0.016 0.000 1.070 168 R HN 0.402 8.685 8.270 0.023 0.000 0.495 169 S N 4.680 120.382 115.700 0.004 0.000 2.616 169 S HA 0.188 4.658 4.470 -0.000 0.000 0.277 169 S C 0.696 175.296 174.600 -0.000 0.000 1.234 169 S CA -0.627 57.573 58.200 0.001 0.000 1.028 169 S CB 1.298 64.499 63.200 0.002 0.000 0.988 169 S HN -0.168 8.145 8.310 0.005 0.000 0.522 170 K N 4.598 124.998 120.400 -0.000 0.000 2.063 170 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 170 K C 0.606 177.203 176.600 -0.004 0.000 1.048 170 K CA 2.425 58.712 56.287 -0.001 0.000 0.928 170 K CB 0.116 32.616 32.500 0.000 0.000 0.713 170 K HN 0.370 8.621 8.250 0.001 0.000 0.442 171 K N -2.334 118.063 120.400 -0.006 0.000 2.418 171 K HA -0.072 4.242 4.320 -0.011 0.000 0.195 171 K C -0.904 175.685 176.600 -0.018 0.000 1.035 171 K CA 0.021 56.301 56.287 -0.012 0.000 1.003 171 K CB 0.207 32.699 32.500 -0.013 0.000 0.793 171 K HN 0.207 8.454 8.250 -0.004 0.000 0.494 172 N N -4.927 113.763 118.700 -0.017 0.000 3.355 172 N HA -0.006 4.722 4.740 -0.019 0.000 0.238 172 N C -2.500 173.003 175.510 -0.013 0.000 1.466 172 N CA -0.621 52.416 53.050 -0.022 0.000 0.882 172 N CB 1.309 39.770 38.487 -0.043 0.000 1.406 172 N HN -0.997 7.237 8.380 -0.011 0.139 0.500 173 E N -0.547 119.647 120.200 -0.010 0.000 2.216 173 E HA 0.334 4.690 4.350 0.010 0.000 0.279 173 E C -1.373 175.234 176.600 0.012 0.000 0.997 173 E CA -1.243 55.161 56.400 0.006 0.000 0.817 173 E CB 2.107 31.814 29.700 0.012 0.000 1.096 173 E HN -0.248 8.103 8.360 -0.015 0.000 0.393 174 I N 4.044 124.632 120.570 0.030 0.000 2.460 174 I HA 0.175 4.372 4.170 0.045 0.000 0.298 174 I C -1.788 174.379 176.117 0.084 0.000 0.989 174 I CA -0.551 60.782 61.300 0.054 0.000 1.173 174 I CB 2.232 40.267 38.000 0.057 0.000 1.338 174 I HN 0.575 8.803 8.210 0.030 0.000 0.456 175 M N 7.046 126.709 119.600 0.106 0.000 2.322 175 M HA 0.584 5.354 4.480 0.169 -0.189 0.286 175 M C -2.352 174.018 176.300 0.117 0.000 1.111 175 M CA -0.618 54.770 55.300 0.148 0.000 0.941 175 M CB 4.096 36.801 32.600 0.175 0.000 1.671 175 M HN -0.129 8.221 8.290 0.099 0.000 0.470 176 V N 5.381 125.338 119.914 0.072 0.000 2.656 176 V HA 0.670 4.950 4.120 0.006 -0.156 0.307 176 V C -2.395 173.499 176.094 -0.333 0.000 1.051 176 V CA -1.441 60.842 62.300 -0.028 0.000 0.893 176 V CB 4.071 35.933 31.823 0.066 0.000 0.999 176 V HN 0.946 9.201 8.190 0.109 0.000 0.426 177 A N 4.323 126.906 122.820 -0.396 0.000 2.741 177 A HA 0.501 4.290 4.320 -0.886 0.000 0.298 177 A C -3.222 174.120 177.584 -0.403 0.000 1.153 177 A CA -1.825 49.760 52.037 -0.754 0.000 0.816 177 A CB 1.472 19.671 19.000 -1.334 0.000 1.396 177 A HN 0.069 8.102 8.150 -0.196 0.000 0.407 178 P HA 0.098 4.206 4.420 -0.519 0.000 0.276 178 P C -1.965 175.080 177.300 -0.426 0.000 1.243 178 P CA -0.361 62.442 63.100 -0.495 0.000 0.768 178 P CB 0.598 31.938 31.700 -0.600 0.000 0.856 179 D N 2.521 122.703 120.400 -0.363 0.000 2.753 179 D HA 0.055 4.586 4.640 -0.182 0.000 0.224 179 D C -1.021 175.212 176.300 -0.112 0.000 1.213 179 D CA -0.573 53.314 54.000 -0.188 0.000 0.833 179 D CB 2.945 43.689 40.800 -0.093 0.000 1.607 179 D HN -0.502 7.650 8.370 -0.363 0.000 0.463 180 K N 2.677 123.038 120.400 -0.066 0.000 3.540 180 K HA -0.359 3.949 4.320 -0.019 0.000 0.274 180 K C -1.470 175.112 176.600 -0.030 0.000 0.890 180 K CA 1.313 57.593 56.287 -0.012 0.000 0.701 180 K CB -1.131 31.399 32.500 0.051 0.000 1.523 180 K HN 0.677 8.886 8.250 -0.068 0.000 0.450 181 D N -9.419 110.923 120.400 -0.098 0.000 2.921 181 D HA -0.423 4.233 4.640 0.027 0.000 0.202 181 D C -0.905 175.340 176.300 -0.092 0.000 1.082 181 D CA 1.548 55.511 54.000 -0.061 0.000 1.014 181 D CB -0.947 39.822 40.800 -0.051 0.000 1.120 181 D HN 0.092 8.387 8.370 -0.125 0.000 0.416 182 Y N -1.059 119.153 120.300 -0.147 0.000 2.282 182 Y HA -0.249 4.373 4.550 0.121 0.000 0.335 182 Y C -0.053 175.684 175.900 -0.271 0.000 1.335 182 Y CA 2.521 60.591 58.100 -0.050 0.000 1.529 182 Y CB 1.335 39.760 38.460 -0.058 0.000 1.429 182 Y HN -0.256 7.811 8.280 0.001 0.213 0.563 183 F N -2.733 117.382 119.950 0.276 0.000 2.839 183 F HA 0.165 4.745 4.527 0.089 0.000 0.344 183 F C -2.175 173.705 175.800 0.133 0.000 1.242 183 F CA -0.233 57.852 58.000 0.142 0.000 1.091 183 F CB 2.816 41.893 39.000 0.129 0.000 1.374 183 F HN 0.571 9.223 8.300 0.587 0.000 0.553 184 L N -1.243 120.090 121.223 0.184 0.000 2.469 184 L HA 0.792 5.330 4.340 0.182 -0.089 0.256 184 L C -2.342 174.591 176.870 0.104 0.000 1.006 184 L CA -1.295 53.628 54.840 0.138 0.000 0.832 184 L CB 4.692 46.787 42.059 0.060 0.000 1.421 184 L HN -0.492 7.787 8.230 0.080 0.000 0.410 185 I N -0.530 120.115 120.570 0.125 0.000 2.339 185 I HA 0.360 4.743 4.170 0.131 -0.134 0.290 185 I C -0.942 175.225 176.117 0.082 0.000 0.994 185 I CA -0.668 60.714 61.300 0.135 0.000 1.191 185 I CB 1.637 39.776 38.000 0.231 0.000 1.343 185 I HN 0.127 8.416 8.210 0.132 0.000 0.458 186 V N 8.427 128.382 119.914 0.068 0.000 2.288 186 V HA 0.098 4.234 4.120 0.026 0.000 0.266 186 V C -1.313 174.794 176.094 0.022 0.000 1.048 186 V CA -0.036 62.290 62.300 0.043 0.000 0.842 186 V CB -0.078 31.784 31.823 0.065 0.000 1.064 186 V HN 0.447 8.686 8.190 0.081 0.000 0.472 187 I N 8.670 129.226 120.570 -0.023 0.000 2.322 187 I HA 0.138 4.278 4.170 -0.049 0.000 0.292 187 I C -1.175 174.916 176.117 -0.044 0.000 1.060 187 I CA -0.325 60.936 61.300 -0.065 0.000 1.309 187 I CB -0.441 37.460 38.000 -0.166 0.000 1.415 187 I HN -0.297 7.898 8.210 -0.026 0.000 0.492 188 Q N 4.153 123.938 119.800 -0.026 0.000 2.878 188 Q HA 0.510 4.920 4.340 -0.025 -0.085 0.341 188 Q C -2.164 173.828 176.000 -0.015 0.000 0.824 188 Q CA -1.469 54.323 55.803 -0.018 0.000 0.811 188 Q CB 4.593 33.329 28.738 -0.003 0.000 1.364 188 Q HN -0.039 8.221 8.270 -0.018 0.000 0.514 189 N N -3.329 115.365 118.700 -0.011 0.000 3.265 189 N HA 0.447 5.183 4.740 -0.006 0.000 0.235 189 N C -2.054 173.451 175.510 -0.009 0.000 1.343 189 N CA -1.083 51.961 53.050 -0.010 0.000 0.904 189 N CB 2.990 41.468 38.487 -0.015 0.000 1.492 189 N HN -0.208 8.440 8.380 -0.011 -0.274 0.504 190 P HA 0.053 4.468 4.420 -0.008 0.000 0.217 190 P C -0.670 176.625 177.300 -0.008 0.000 1.151 190 P CA 1.015 64.111 63.100 -0.008 0.000 0.828 190 P CB 0.346 32.041 31.700 -0.007 0.000 0.788 191 T N -0.413 114.135 114.554 -0.009 0.000 1.309 191 T HA -0.326 4.019 4.350 -0.009 0.000 0.685 191 T C -0.493 174.202 174.700 -0.008 0.000 0.967 191 T CA 0.491 62.585 62.100 -0.009 0.000 3.630 191 T CB -0.026 68.836 68.868 -0.010 0.000 2.070 191 T HN 0.135 8.370 8.240 -0.009 0.000 0.393 192 E N 0.000 120.196 120.200 -0.007 0.000 2.725 192 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 192 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 192 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 192 E HN 0.000 8.356 8.360 -0.007 0.000 0.440