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 2an7_1_B DATA FIRST_RESID 101 DATA SEQUENCE MSRLTIDMTD QQHQSLKALA ALQGKTIKQY ALERLFPGDA DADQAWQELK DATA SEQUENCE TMLGNRINDG LAGKVSTKSV GEILDEELSG DRA 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 101 M HA 0.000 4.474 4.480 -0.011 0.000 0.227 101 M C 0.000 176.299 176.300 -0.002 0.000 1.140 101 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 101 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 102 S N 4.872 120.570 115.700 -0.004 0.000 3.517 102 S HA 0.089 4.563 4.470 0.006 0.000 0.284 102 S C -0.739 173.869 174.600 0.013 0.000 1.260 102 S CA 0.093 58.296 58.200 0.004 0.000 0.975 102 S CB -0.352 62.850 63.200 0.003 0.000 1.540 102 S HN 0.226 8.529 8.310 -0.012 0.000 0.506 103 R N 6.406 126.914 120.500 0.013 0.000 2.221 103 R HA 0.142 4.495 4.340 0.022 0.000 0.327 103 R C -1.110 175.202 176.300 0.020 0.000 1.033 103 R CA -0.204 55.907 56.100 0.018 0.000 0.887 103 R CB 0.640 30.949 30.300 0.015 0.000 1.057 103 R HN -0.249 8.001 8.270 0.010 0.027 0.455 104 L N 4.315 125.554 121.223 0.026 0.000 2.317 104 L HA 0.420 4.769 4.340 0.016 0.000 0.281 104 L C -0.718 176.159 176.870 0.011 0.000 1.024 104 L CA -0.047 54.806 54.840 0.020 0.000 0.810 104 L CB 1.910 43.987 42.059 0.029 0.000 1.240 104 L HN 0.216 8.466 8.230 0.033 0.000 0.427 105 T N 5.047 119.603 114.554 0.004 0.000 2.749 105 T HA 0.180 4.528 4.350 -0.003 0.000 0.287 105 T C -0.615 174.075 174.700 -0.017 0.000 0.970 105 T CA 0.283 62.380 62.100 -0.004 0.000 0.980 105 T CB 0.620 69.488 68.868 -0.001 0.000 0.924 105 T HN 0.131 8.373 8.240 0.004 0.000 0.456 106 I N 5.897 126.447 120.570 -0.033 0.000 2.441 106 I HA 0.073 4.218 4.170 -0.041 0.000 0.295 106 I C -1.087 174.987 176.117 -0.071 0.000 0.994 106 I CA -0.726 60.543 61.300 -0.052 0.000 1.144 106 I CB 1.768 39.729 38.000 -0.066 0.000 1.314 106 I HN 0.207 8.396 8.210 -0.034 0.000 0.445 107 D N 4.748 125.112 120.400 -0.060 0.000 2.274 107 D HA 0.178 4.781 4.640 -0.062 0.000 0.239 107 D C -1.348 174.907 176.300 -0.075 0.000 1.104 107 D CA -0.450 53.515 54.000 -0.058 0.000 0.840 107 D CB 0.467 41.248 40.800 -0.032 0.000 1.100 107 D HN 0.060 8.401 8.370 -0.049 0.000 0.477 108 M N 2.822 122.363 119.600 -0.098 0.000 2.690 108 M HA 0.231 4.671 4.480 -0.067 0.000 0.302 108 M C -1.461 174.824 176.300 -0.026 0.000 1.234 108 M CA -1.536 53.709 55.300 -0.092 0.000 0.853 108 M CB 2.697 35.176 32.600 -0.201 0.000 1.748 108 M HN -0.018 8.211 8.290 -0.102 0.000 0.469 109 T N -0.644 113.912 114.554 0.003 0.000 2.869 109 T HA 0.126 4.492 4.350 0.027 0.000 0.295 109 T C 0.578 175.323 174.700 0.075 0.000 0.987 109 T CA -0.073 62.046 62.100 0.032 0.000 1.109 109 T CB 0.958 69.840 68.868 0.023 0.000 0.932 109 T HN -0.074 8.361 8.240 -0.005 -0.198 0.518 110 D N 4.203 124.648 120.400 0.075 0.000 2.170 110 D HA -0.502 4.216 4.640 0.131 0.000 0.193 110 D C 2.200 178.547 176.300 0.078 0.000 1.004 110 D CA 4.975 59.028 54.000 0.088 0.000 0.860 110 D CB 0.208 41.039 40.800 0.051 0.000 0.931 110 D HN 0.594 8.997 8.370 0.055 0.000 0.448 111 Q N -2.127 117.707 119.800 0.056 0.000 2.046 111 Q HA -0.216 4.146 4.340 0.036 0.000 0.200 111 Q C 1.930 177.967 176.000 0.061 0.000 0.975 111 Q CA 2.924 58.754 55.803 0.045 0.000 0.836 111 Q CB -0.333 28.423 28.738 0.031 0.000 0.896 111 Q HN 0.089 8.376 8.270 0.047 0.011 0.428 112 Q N -2.414 117.426 119.800 0.067 0.000 2.079 112 Q HA -0.340 4.036 4.340 0.059 0.000 0.200 112 Q C 2.051 178.127 176.000 0.128 0.000 0.974 112 Q CA 2.773 58.619 55.803 0.072 0.000 0.840 112 Q CB -1.083 27.682 28.738 0.045 0.000 0.898 112 Q HN 0.105 8.410 8.270 0.058 0.000 0.430 113 H N 1.179 120.261 119.070 0.019 0.000 2.426 113 H HA -0.367 4.206 4.556 0.029 0.000 0.298 113 H C 2.090 177.436 175.328 0.030 0.000 1.107 113 H CA 2.499 58.562 56.048 0.025 0.000 1.298 113 H CB 0.260 30.034 29.762 0.020 0.000 1.377 113 H HN 0.497 8.787 8.280 0.194 0.106 0.519 114 Q N -2.298 117.565 119.800 0.106 0.000 2.230 114 Q HA -0.262 4.053 4.340 -0.041 0.000 0.202 114 Q C 2.622 178.652 176.000 0.050 0.000 0.963 114 Q CA 2.622 58.438 55.803 0.021 0.000 0.866 114 Q CB -0.188 28.553 28.738 0.005 0.000 0.931 114 Q HN -0.344 7.965 8.270 0.115 0.030 0.452 115 S N 1.433 117.179 115.700 0.077 0.000 2.355 115 S HA -0.219 4.283 4.470 0.053 0.000 0.222 115 S C 1.875 176.541 174.600 0.110 0.000 1.031 115 S CA 3.589 61.834 58.200 0.075 0.000 0.993 115 S CB -0.227 63.013 63.200 0.068 0.000 0.859 115 S HN -0.107 8.104 8.310 0.089 0.152 0.453 116 L N 0.406 121.721 121.223 0.154 0.000 2.162 116 L HA -0.074 4.427 4.340 0.269 0.000 0.205 116 L C 1.588 178.604 176.870 0.244 0.000 1.086 116 L CA 2.208 57.181 54.840 0.222 0.000 0.778 116 L CB -0.611 41.554 42.059 0.178 0.000 0.928 116 L HN -0.381 7.940 8.230 0.152 0.000 0.446 117 K N -0.089 120.440 120.400 0.216 0.000 2.026 117 K HA -0.380 4.058 4.320 0.196 0.000 0.208 117 K C 2.242 178.873 176.600 0.052 0.000 1.048 117 K CA 3.052 59.422 56.287 0.140 0.000 0.929 117 K CB -0.347 32.140 32.500 -0.022 0.000 0.713 117 K HN 0.449 8.726 8.250 0.239 0.117 0.439 118 A N -1.538 121.296 122.820 0.023 0.000 1.902 118 A HA -0.211 4.092 4.320 -0.029 0.000 0.217 118 A C 2.453 180.007 177.584 -0.051 0.000 1.181 118 A CA 2.846 54.874 52.037 -0.016 0.000 0.623 118 A CB -0.850 18.143 19.000 -0.012 0.000 0.818 118 A HN -0.461 7.600 8.150 0.036 0.110 0.443 119 L N -1.317 119.885 121.223 -0.035 0.000 2.042 119 L HA -0.453 3.795 4.340 -0.154 0.000 0.210 119 L C 1.931 178.498 176.870 -0.506 0.000 1.076 119 L CA 3.173 57.915 54.840 -0.165 0.000 0.749 119 L CB -0.252 41.823 42.059 0.027 0.000 0.893 119 L HN -0.587 7.597 8.230 0.038 0.068 0.432 120 A N -1.288 121.327 122.820 -0.343 0.000 1.883 120 A HA -0.436 3.276 4.320 -1.013 0.000 0.217 120 A C 1.814 179.255 177.584 -0.239 0.000 1.186 120 A CA 3.297 55.122 52.037 -0.353 0.000 0.624 120 A CB -1.113 17.978 19.000 0.151 0.000 0.822 120 A HN 0.098 8.236 8.150 -0.020 0.000 0.444 121 A N -2.185 120.558 122.820 -0.127 0.000 1.968 121 A HA -0.021 4.481 4.320 -0.066 -0.221 0.217 121 A C 1.880 179.397 177.584 -0.112 0.000 1.169 121 A CA 2.169 54.153 52.037 -0.088 0.000 0.638 121 A CB -0.297 18.673 19.000 -0.051 0.000 0.812 121 A HN -0.631 7.464 8.150 -0.091 0.000 0.446 122 L N -2.287 118.848 121.223 -0.147 0.000 2.046 122 L HA -0.351 3.937 4.340 -0.087 0.000 0.208 122 L C 2.238 179.020 176.870 -0.146 0.000 1.077 122 L CA 2.747 57.510 54.840 -0.128 0.000 0.747 122 L CB -0.396 41.589 42.059 -0.123 0.000 0.896 122 L HN 0.114 8.032 8.230 -0.166 0.213 0.432 123 Q N -3.732 115.922 119.800 -0.244 0.000 2.226 123 Q HA -0.147 4.106 4.340 -0.145 0.000 0.204 123 Q C 1.195 177.130 176.000 -0.110 0.000 0.975 123 Q CA 1.623 57.304 55.803 -0.203 0.000 0.866 123 Q CB 1.270 29.800 28.738 -0.347 0.000 0.915 123 Q HN 0.125 8.178 8.270 -0.362 0.000 0.440 124 G N -3.378 105.361 108.800 -0.102 0.000 2.157 124 G HA2 -0.197 3.735 3.960 -0.046 0.000 0.118 124 G HA3 -0.197 3.741 3.960 -0.037 0.000 0.118 124 G C -1.481 173.401 174.900 -0.031 0.000 1.032 124 G CA -0.133 44.937 45.100 -0.051 0.000 0.697 124 G HN -0.641 7.424 8.290 -0.135 0.144 0.495 125 K N -3.422 116.955 120.400 -0.039 0.000 2.580 125 K HA 0.388 4.712 4.320 0.007 0.000 0.288 125 K C -2.683 173.924 176.600 0.012 0.000 1.041 125 K CA -1.848 54.440 56.287 0.003 0.000 0.855 125 K CB 2.039 34.562 32.500 0.038 0.000 1.543 125 K HN -0.037 8.167 8.250 -0.077 0.000 0.388 126 T N -0.114 114.468 114.554 0.047 0.000 2.907 126 T HA 0.331 4.708 4.350 0.046 0.000 0.284 126 T C 1.293 176.066 174.700 0.123 0.000 1.004 126 T CA -1.381 60.757 62.100 0.064 0.000 1.063 126 T CB 1.574 70.474 68.868 0.053 0.000 0.992 126 T HN 0.113 8.385 8.240 0.052 0.000 0.483 127 I N 7.897 128.555 120.570 0.147 0.000 2.300 127 I HA -0.431 3.936 4.170 0.328 0.000 0.252 127 I C 1.056 177.267 176.117 0.156 0.000 1.119 127 I CA 3.524 64.952 61.300 0.212 0.000 1.384 127 I CB 0.171 38.298 38.000 0.212 0.000 1.062 127 I HN 0.718 8.998 8.210 0.115 0.000 0.426 128 K N -1.127 119.342 120.400 0.114 0.000 2.228 128 K HA -0.348 4.019 4.320 0.079 0.000 0.205 128 K C 1.541 178.192 176.600 0.085 0.000 1.045 128 K CA 2.625 58.963 56.287 0.085 0.000 0.931 128 K CB -0.428 32.111 32.500 0.066 0.000 0.727 128 K HN -0.293 7.998 8.250 0.107 0.023 0.458 129 Q N -2.933 116.932 119.800 0.108 0.000 2.481 129 Q HA -0.041 4.347 4.340 0.080 0.000 0.219 129 Q C 1.133 177.221 176.000 0.146 0.000 0.920 129 Q CA 2.139 58.006 55.803 0.107 0.000 0.915 129 Q CB 1.154 29.951 28.738 0.099 0.000 1.057 129 Q HN 0.298 8.460 8.270 0.126 0.183 0.581 130 Y N 1.974 122.301 120.300 0.045 0.000 2.097 130 Y HA -0.460 4.116 4.550 0.044 0.000 0.282 130 Y C 1.446 177.377 175.900 0.052 0.000 1.152 130 Y CA 3.336 61.463 58.100 0.045 0.000 1.136 130 Y CB -0.076 38.408 38.460 0.039 0.000 0.975 130 Y HN -0.034 8.413 8.280 0.277 0.000 0.498 131 A N -1.535 121.255 122.820 -0.050 0.000 1.930 131 A HA -0.302 3.823 4.320 -0.325 0.000 0.217 131 A C 1.889 179.431 177.584 -0.069 0.000 1.175 131 A CA 2.659 54.612 52.037 -0.139 0.000 0.627 131 A CB -0.986 18.005 19.000 -0.015 0.000 0.815 131 A HN 0.053 8.164 8.150 0.142 0.125 0.443 132 L N -2.005 119.235 121.223 0.029 0.000 1.989 132 L HA -0.375 4.054 4.340 0.147 0.000 0.211 132 L C 2.777 179.765 176.870 0.197 0.000 1.071 132 L CA 2.901 57.813 54.840 0.120 0.000 0.749 132 L CB -0.064 42.058 42.059 0.105 0.000 0.890 132 L HN -0.699 7.471 8.230 0.049 0.089 0.431 133 E N -2.266 117.997 120.200 0.106 0.000 2.204 133 E HA -0.255 4.232 4.350 0.228 0.000 0.194 133 E C 2.778 179.406 176.600 0.047 0.000 0.989 133 E CA 2.442 58.916 56.400 0.123 0.000 0.824 133 E CB -0.785 28.959 29.700 0.072 0.000 0.756 133 E HN 0.099 8.495 8.360 0.061 0.000 0.477 134 R N -0.415 120.020 120.500 -0.108 0.000 2.152 134 R HA -0.203 4.036 4.340 -0.169 0.000 0.232 134 R C 1.559 177.758 176.300 -0.168 0.000 1.117 134 R CA 2.087 58.073 56.100 -0.190 0.000 0.981 134 R CB -0.439 29.660 30.300 -0.335 0.000 0.870 134 R HN -0.388 7.664 8.270 -0.153 0.126 0.451 135 L N -2.969 118.136 121.223 -0.197 0.000 2.313 135 L HA -0.139 3.964 4.340 -0.395 0.000 0.214 135 L C 0.341 176.766 176.870 -0.742 0.000 1.119 135 L CA 1.550 56.087 54.840 -0.505 0.000 0.809 135 L CB 0.677 42.323 42.059 -0.689 0.000 0.933 135 L HN -0.697 7.344 8.230 -0.086 0.138 0.449 136 F N -3.910 116.011 119.950 -0.049 0.000 2.679 136 F HA 0.346 4.855 4.527 -0.031 0.000 0.354 136 F C -2.202 173.579 175.800 -0.031 0.000 1.423 136 F CA -3.785 54.194 58.000 -0.034 0.000 1.141 136 F CB -0.170 38.814 39.000 -0.027 0.000 1.168 136 F HN -0.550 7.663 8.300 0.130 0.165 0.530 137 P HA 0.204 4.660 4.420 0.061 0.000 0.283 137 P C -0.162 177.160 177.300 0.038 0.000 1.412 137 P CA -0.619 62.507 63.100 0.043 0.000 0.912 137 P CB -0.113 31.585 31.700 -0.003 0.000 1.132 138 G N 4.246 113.076 108.800 0.049 0.000 2.582 138 G HA2 0.020 3.999 3.960 0.032 0.000 0.232 138 G HA3 0.020 4.003 3.960 0.038 0.000 0.232 138 G C -1.353 173.565 174.900 0.030 0.000 1.458 138 G CA -0.411 44.711 45.100 0.037 0.000 1.062 138 G HN 0.090 8.416 8.290 0.060 0.000 0.566 139 D N 0.604 121.021 120.400 0.027 0.000 2.441 139 D HA 0.093 4.752 4.640 0.031 0.000 0.231 139 D C -0.427 175.894 176.300 0.034 0.000 1.073 139 D CA -0.021 53.996 54.000 0.029 0.000 0.850 139 D CB 0.406 41.222 40.800 0.027 0.000 1.062 139 D HN 0.140 8.524 8.370 0.024 0.000 0.524 140 A N 3.405 126.249 122.820 0.039 0.000 2.235 140 A HA -0.062 4.283 4.320 0.041 0.000 0.208 140 A C 0.035 177.653 177.584 0.056 0.000 1.172 140 A CA 1.030 53.094 52.037 0.044 0.000 0.786 140 A CB -0.210 18.817 19.000 0.044 0.000 0.804 140 A HN 0.432 8.605 8.150 0.039 0.000 0.479 141 D N -1.792 118.643 120.400 0.058 0.000 2.097 141 D HA -0.165 4.516 4.640 0.068 0.000 0.197 141 D C 2.049 178.416 176.300 0.112 0.000 0.984 141 D CA 2.616 56.660 54.000 0.073 0.000 0.826 141 D CB 0.124 40.962 40.800 0.063 0.000 0.973 141 D HN -0.019 8.299 8.370 0.050 0.081 0.460 142 A N -1.101 121.782 122.820 0.104 0.000 1.978 142 A HA -0.210 4.249 4.320 0.232 0.000 0.220 142 A C 1.012 178.693 177.584 0.162 0.000 1.170 142 A CA 2.490 54.610 52.037 0.139 0.000 0.636 142 A CB -0.158 18.865 19.000 0.038 0.000 0.810 142 A HN -0.102 8.092 8.150 0.073 0.000 0.448 143 D N -5.364 115.096 120.400 0.099 0.000 2.370 143 D HA 0.089 4.788 4.640 0.099 0.000 0.230 143 D C 0.213 176.585 176.300 0.120 0.000 1.143 143 D CA 0.784 54.840 54.000 0.093 0.000 0.834 143 D CB 0.107 40.932 40.800 0.042 0.000 0.944 143 D HN -0.012 8.295 8.370 0.074 0.107 0.504 144 Q N -0.559 119.329 119.800 0.146 0.000 2.581 144 Q HA -0.091 4.302 4.340 0.087 0.000 0.222 144 Q C 0.989 177.055 176.000 0.109 0.000 0.904 144 Q CA 1.804 57.670 55.803 0.107 0.000 0.923 144 Q CB 1.182 29.966 28.738 0.077 0.000 1.117 144 Q HN -0.269 7.916 8.270 0.179 0.192 0.618 145 A N 0.061 122.954 122.820 0.122 0.000 1.877 145 A HA -0.232 4.079 4.320 -0.016 0.000 0.216 145 A C 1.814 179.388 177.584 -0.018 0.000 1.186 145 A CA 3.080 55.125 52.037 0.013 0.000 0.620 145 A CB -0.424 18.540 19.000 -0.060 0.000 0.822 145 A HN -0.626 7.620 8.150 0.161 0.000 0.443 146 W N -2.482 118.821 121.300 0.005 0.000 2.525 146 W HA -0.274 4.388 4.660 0.004 0.000 0.259 146 W C 2.120 178.641 176.519 0.004 0.000 1.253 146 W CA 3.579 60.927 57.345 0.004 0.000 1.262 146 W CB -0.672 28.791 29.460 0.004 0.000 1.122 146 W HN -0.487 8.004 8.180 0.519 0.000 0.607 147 Q N -3.437 116.485 119.800 0.204 0.000 2.234 147 Q HA -0.299 4.116 4.340 0.126 0.000 0.206 147 Q C 0.804 176.850 176.000 0.076 0.000 0.980 147 Q CA 3.047 58.922 55.803 0.121 0.000 0.869 147 Q CB -0.575 28.217 28.738 0.089 0.000 0.912 147 Q HN 0.367 8.598 8.270 0.211 0.165 0.436 148 E N -5.143 115.087 120.200 0.050 0.000 2.441 148 E HA 0.074 4.646 4.350 0.025 -0.207 0.212 148 E C 0.798 177.393 176.600 -0.009 0.000 0.840 148 E CA 0.232 56.642 56.400 0.017 0.000 1.143 148 E CB 1.198 30.900 29.700 0.003 0.000 1.153 148 E HN -0.738 7.619 8.360 0.050 0.033 0.539 149 L N -1.086 120.111 121.223 -0.044 0.000 2.131 149 L HA -0.339 3.934 4.340 -0.112 0.000 0.210 149 L C 0.541 177.379 176.870 -0.053 0.000 1.092 149 L CA 2.819 57.590 54.840 -0.115 0.000 0.759 149 L CB 0.139 42.013 42.059 -0.309 0.000 0.903 149 L HN 0.040 8.179 8.230 -0.035 0.070 0.435 150 K N -6.784 113.635 120.400 0.031 0.000 2.335 150 K HA 0.068 4.416 4.320 0.047 0.000 0.195 150 K C -1.322 175.309 176.600 0.051 0.000 1.058 150 K CA 0.579 56.909 56.287 0.071 0.000 0.988 150 K CB 2.306 34.903 32.500 0.162 0.000 0.880 150 K HN -0.618 7.644 8.250 0.062 0.025 0.513 151 T N -1.559 113.023 114.554 0.046 0.000 3.313 151 T HA 0.193 4.558 4.350 0.026 0.000 0.333 151 T C -1.526 173.189 174.700 0.025 0.000 0.904 151 T CA 0.135 62.255 62.100 0.034 0.000 1.079 151 T CB 1.060 69.952 68.868 0.041 0.000 1.017 151 T HN -0.670 7.517 8.240 0.052 0.084 0.471 152 M N 7.733 127.341 119.600 0.013 0.000 2.108 152 M HA 0.369 4.857 4.480 0.012 0.000 0.354 152 M C -0.546 175.759 176.300 0.009 0.000 1.229 152 M CA -0.595 54.710 55.300 0.008 0.000 1.081 152 M CB 1.227 33.826 32.600 -0.001 0.000 1.606 152 M HN 0.329 8.625 8.290 0.010 0.000 0.467 153 L N 4.475 125.704 121.223 0.011 0.000 2.209 153 L HA 0.046 4.392 4.340 0.009 0.000 0.207 153 L C 0.325 177.199 176.870 0.006 0.000 1.094 153 L CA 0.732 55.578 54.840 0.009 0.000 0.790 153 L CB -0.145 41.921 42.059 0.011 0.000 0.932 153 L HN 0.344 8.582 8.230 0.013 0.000 0.447 154 G N -1.463 107.340 108.800 0.005 0.000 2.445 154 G HA2 -0.230 3.731 3.960 0.001 0.000 0.212 154 G HA3 -0.230 3.731 3.960 0.002 0.000 0.212 154 G C -1.421 173.481 174.900 0.003 0.000 1.217 154 G CA -0.482 44.620 45.100 0.003 0.000 1.002 154 G HN -0.343 7.950 8.290 0.006 0.000 0.574 155 N N 1.170 119.871 118.700 0.002 0.000 2.453 155 N HA 0.090 4.832 4.740 0.004 0.000 0.267 155 N C -0.758 174.753 175.510 0.002 0.000 1.482 155 N CA 0.196 53.248 53.050 0.003 0.000 0.841 155 N CB 0.680 39.168 38.487 0.002 0.000 1.408 155 N HN 0.259 8.640 8.380 0.002 0.000 0.490 156 R N -0.045 120.456 120.500 0.002 0.000 2.705 156 R HA 0.311 4.652 4.340 0.001 0.000 0.246 156 R C 0.101 176.403 176.300 0.002 0.000 1.142 156 R CA -0.465 55.636 56.100 0.002 0.000 1.114 156 R CB 1.431 31.732 30.300 0.001 0.000 1.256 156 R HN -0.190 8.081 8.270 0.003 0.000 0.536 157 I N -1.624 118.947 120.570 0.002 0.000 3.062 157 I HA 0.287 4.458 4.170 0.003 0.000 0.318 157 I C -0.049 176.069 176.117 0.002 0.000 1.026 157 I CA -0.796 60.506 61.300 0.002 0.000 1.096 157 I CB 0.815 38.816 38.000 0.002 0.000 1.348 157 I HN 0.032 8.243 8.210 0.002 0.000 0.543 158 N N 1.374 120.076 118.700 0.002 0.000 2.297 158 N HA -0.197 4.545 4.740 0.003 0.000 0.232 158 N C -1.441 174.070 175.510 0.002 0.000 1.311 158 N CA -0.075 52.977 53.050 0.003 0.000 0.897 158 N CB 0.373 38.861 38.487 0.003 0.000 1.137 158 N HN 0.037 8.418 8.380 0.002 0.000 0.449 159 D N -2.468 117.933 120.400 0.002 0.000 3.449 159 D HA 0.116 4.757 4.640 0.002 0.000 0.262 159 D C -0.572 175.729 176.300 0.002 0.000 1.343 159 D CA 0.114 54.115 54.000 0.002 0.000 0.787 159 D CB -0.265 40.535 40.800 0.002 0.000 1.412 159 D HN 0.542 8.914 8.370 0.002 0.000 0.652 160 G N 0.954 109.755 108.800 0.002 0.000 3.638 160 G HA2 -0.233 3.728 3.960 0.002 0.000 0.196 160 G HA3 -0.233 3.728 3.960 0.002 0.000 0.196 160 G C -1.198 173.703 174.900 0.002 0.000 1.315 160 G CA -0.088 45.013 45.100 0.002 0.000 0.944 160 G HN -0.228 8.063 8.290 0.002 0.000 0.434 161 L N -0.399 120.825 121.223 0.002 0.000 3.010 161 L HA -0.370 3.971 4.340 0.003 0.000 0.571 161 L C -1.573 175.298 176.870 0.002 0.000 1.001 161 L CA 0.345 55.187 54.840 0.002 0.000 1.301 161 L CB 0.388 42.449 42.059 0.002 0.000 1.494 161 L HN -0.409 7.822 8.230 0.002 0.000 0.722 162 A N 5.146 127.967 122.820 0.002 0.000 3.318 162 A HA 0.095 4.416 4.320 0.002 0.000 0.209 162 A C -0.119 177.467 177.584 0.003 0.000 1.102 162 A CA -0.251 51.788 52.037 0.002 0.000 1.128 162 A CB 0.680 19.681 19.000 0.002 0.000 1.310 162 A HN 0.282 8.434 8.150 0.003 0.000 0.726 163 G N 1.937 110.738 108.800 0.003 0.000 4.269 163 G HA2 -0.210 3.752 3.960 0.003 0.000 0.290 163 G HA3 -0.210 3.752 3.960 0.003 0.000 0.290 163 G C -0.267 174.635 174.900 0.004 0.000 1.570 163 G CA 0.055 45.157 45.100 0.003 0.000 1.072 163 G HN 0.001 8.292 8.290 0.003 0.000 0.681 164 K N 1.722 122.124 120.400 0.004 0.000 2.589 164 K HA 0.289 4.612 4.320 0.005 0.000 0.253 164 K C -1.067 175.535 176.600 0.004 0.000 0.974 164 K CA -0.537 55.753 56.287 0.004 0.000 0.835 164 K CB 2.083 34.586 32.500 0.005 0.000 1.272 164 K HN -0.012 8.240 8.250 0.003 0.000 0.444 165 V N 3.400 123.317 119.914 0.005 0.000 2.383 165 V HA 0.233 4.355 4.120 0.004 0.000 0.275 165 V C -0.044 176.054 176.094 0.005 0.000 1.036 165 V CA -0.435 61.867 62.300 0.004 0.000 0.889 165 V CB 0.447 32.272 31.823 0.004 0.000 0.985 165 V HN 0.235 8.428 8.190 0.005 0.000 0.459 166 S N 8.675 124.378 115.700 0.005 0.000 2.503 166 S HA -0.037 4.437 4.470 0.007 0.000 0.317 166 S C -0.761 173.842 174.600 0.006 0.000 1.162 166 S CA 0.474 58.677 58.200 0.006 0.000 1.124 166 S CB 0.116 63.319 63.200 0.006 0.000 1.207 166 S HN 0.336 8.648 8.310 0.005 0.000 0.538 167 T N 6.355 120.913 114.554 0.007 0.000 2.867 167 T HA -0.079 4.274 4.350 0.005 0.000 0.297 167 T C 0.735 175.439 174.700 0.006 0.000 0.989 167 T CA 0.880 62.984 62.100 0.006 0.000 1.159 167 T CB 0.606 69.478 68.868 0.007 0.000 0.928 167 T HN -0.113 8.132 8.240 0.007 0.000 0.538 168 K N 4.500 124.903 120.400 0.005 0.000 2.323 168 K HA -0.042 4.282 4.320 0.006 0.000 0.197 168 K C -0.120 176.482 176.600 0.005 0.000 1.043 168 K CA 1.447 57.737 56.287 0.005 0.000 0.997 168 K CB -0.349 32.154 32.500 0.004 0.000 0.807 168 K HN 0.313 8.566 8.250 0.004 0.000 0.497 169 S N 0.870 116.572 115.700 0.004 0.000 2.310 169 S HA -0.006 4.466 4.470 0.002 0.000 0.205 169 S C 0.619 175.221 174.600 0.004 0.000 1.020 169 S CA 0.490 58.692 58.200 0.003 0.000 0.939 169 S CB -0.022 63.179 63.200 0.001 0.000 0.919 169 S HN -0.408 7.904 8.310 0.004 0.000 0.501 170 V N 2.144 122.061 119.914 0.005 0.000 2.953 170 V HA -0.363 3.759 4.120 0.004 0.000 0.304 170 V C 0.200 176.300 176.094 0.010 0.000 1.138 170 V CA 2.287 64.591 62.300 0.006 0.000 1.266 170 V CB 0.327 32.155 31.823 0.008 0.000 0.923 170 V HN -0.327 7.866 8.190 0.004 0.000 0.505 171 G N 5.527 114.334 108.800 0.013 0.000 2.481 171 G HA2 -0.227 3.917 3.960 0.025 0.000 0.200 171 G HA3 -0.227 3.744 3.960 0.018 0.000 0.200 171 G C -1.149 173.762 174.900 0.018 0.000 1.012 171 G CA -0.293 44.818 45.100 0.019 0.000 0.676 171 G HN 0.377 8.673 8.290 0.010 0.000 0.488 172 E N 2.570 122.776 120.200 0.010 0.000 2.376 172 E HA 0.268 4.625 4.350 0.012 0.000 0.236 172 E C -1.331 175.268 176.600 -0.002 0.000 0.962 172 E CA -0.936 55.468 56.400 0.007 0.000 0.768 172 E CB 0.213 29.916 29.700 0.006 0.000 1.236 172 E HN -0.316 7.985 8.360 0.007 0.064 0.431 173 I N 2.547 123.113 120.570 -0.008 0.000 2.603 173 I HA 0.260 4.418 4.170 -0.020 0.000 0.300 173 I C -0.653 175.444 176.117 -0.033 0.000 1.017 173 I CA -1.859 59.427 61.300 -0.023 0.000 1.098 173 I CB 1.131 39.111 38.000 -0.034 0.000 1.279 173 I HN 0.060 8.269 8.210 -0.002 0.000 0.437 174 L N 3.607 124.807 121.223 -0.038 0.000 2.277 174 L HA 0.357 4.668 4.340 -0.048 0.000 0.254 174 L C -1.307 175.528 176.870 -0.057 0.000 1.044 174 L CA -0.869 53.945 54.840 -0.043 0.000 0.842 174 L CB 3.676 45.718 42.059 -0.027 0.000 1.422 174 L HN 0.219 8.428 8.230 -0.035 0.000 0.422 175 D N 0.196 120.561 120.400 -0.058 0.000 2.455 175 D HA -0.076 4.515 4.640 -0.081 0.000 0.241 175 D C -0.270 176.002 176.300 -0.046 0.000 1.138 175 D CA 1.822 55.785 54.000 -0.062 0.000 0.877 175 D CB 0.509 41.276 40.800 -0.054 0.000 1.187 175 D HN -0.027 8.312 8.370 -0.051 0.000 0.451 176 E N 0.623 120.795 120.200 -0.048 0.000 1.637 176 E HA 0.050 4.382 4.350 -0.031 0.000 0.219 176 E C -1.038 175.540 176.600 -0.036 0.000 1.053 176 E CA 0.318 56.696 56.400 -0.036 0.000 1.275 176 E CB 1.015 30.696 29.700 -0.031 0.000 4.322 176 E HN 0.421 8.747 8.360 -0.058 0.000 0.847 177 E N -1.833 118.341 120.200 -0.044 0.000 2.449 177 E HA 0.211 4.540 4.350 -0.036 0.000 0.278 177 E C -0.824 175.745 176.600 -0.053 0.000 1.059 177 E CA -0.370 56.005 56.400 -0.041 0.000 0.854 177 E CB 2.376 32.057 29.700 -0.033 0.000 1.465 177 E HN -0.311 8.017 8.360 -0.053 0.000 0.462 178 L N -4.542 116.653 121.223 -0.046 0.000 2.547 178 L HA 0.313 4.610 4.340 -0.071 0.000 0.218 178 L C 0.280 177.124 176.870 -0.043 0.000 1.048 178 L CA 0.216 55.025 54.840 -0.052 0.000 0.859 178 L CB 0.784 42.818 42.059 -0.041 0.000 1.128 178 L HN 0.181 8.389 8.230 -0.036 0.000 0.483 179 S N -0.012 115.670 115.700 -0.031 0.000 2.721 179 S HA 0.183 4.637 4.470 -0.026 0.000 0.264 179 S C -0.489 174.100 174.600 -0.020 0.000 1.161 179 S CA -0.244 57.942 58.200 -0.024 0.000 1.113 179 S CB 0.617 63.807 63.200 -0.017 0.000 1.079 179 S HN -0.486 7.806 8.310 -0.029 0.000 0.479 180 G N 5.925 114.713 108.800 -0.020 0.000 2.198 180 G HA2 -0.167 3.785 3.960 -0.013 0.000 0.057 180 G HA3 -0.167 3.783 3.960 -0.017 0.000 0.057 180 G C -1.073 173.817 174.900 -0.017 0.000 0.803 180 G CA 0.758 45.848 45.100 -0.017 0.000 1.140 180 G HN -0.196 8.080 8.290 -0.023 0.000 0.405 181 D N -0.660 119.729 120.400 -0.018 0.000 4.271 181 D HA -0.391 4.238 4.640 -0.018 0.000 0.214 181 D C 0.016 176.309 176.300 -0.013 0.000 1.148 181 D CA 2.560 56.549 54.000 -0.018 0.000 2.322 181 D CB -0.521 40.266 40.800 -0.021 0.000 1.183 181 D HN 0.106 8.465 8.370 -0.019 0.000 0.405 182 R N 0.233 120.726 120.500 -0.011 0.000 2.629 182 R HA 0.163 4.498 4.340 -0.007 0.000 0.408 182 R C -1.969 174.327 176.300 -0.006 0.000 1.057 182 R CA -0.788 55.308 56.100 -0.007 0.000 1.119 182 R CB 0.975 31.271 30.300 -0.006 0.000 1.403 182 R HN 0.090 8.300 8.270 -0.012 0.053 0.576 183 A N 0.000 122.816 122.820 -0.007 0.000 2.254 183 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 183 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 183 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 183 A HN 0.000 7.970 8.150 -0.009 0.174 0.486