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 2rmk_1_B DATA FIRST_RESID 119 DATA SEQUENCE GIPATNLSRV AGLEKQLAIE LKVKQGAENM IQTYSNGSTK DRKLLLTAQQ DATA SEQUENCE MLQDSKTKID IIRMQLRRAL QADQLENQAA P 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G C 0.000 174.900 174.900 0.000 0.000 0.946 119 G CA 0.000 45.100 45.100 0.000 0.000 0.502 120 I N 3.341 123.911 120.570 0.000 0.000 2.404 120 I HA 0.256 4.426 4.170 0.000 0.000 0.293 120 I C -1.460 174.657 176.117 0.000 0.000 0.992 120 I CA -2.027 59.273 61.300 0.000 0.000 1.149 120 I CB 2.011 40.012 38.000 0.000 0.000 1.315 120 I HN 0.089 8.299 8.210 0.000 0.000 0.446 121 P HA 0.086 4.506 4.420 0.000 0.000 0.195 121 P C -0.989 176.311 177.300 0.000 0.000 1.086 121 P CA 0.566 63.666 63.100 0.000 0.000 0.798 121 P CB 0.700 32.400 31.700 0.000 0.000 0.679 122 A N -4.466 118.355 122.820 0.000 0.000 2.220 122 A HA 0.037 4.357 4.320 0.000 0.000 0.211 122 A C 0.464 178.048 177.584 0.000 0.000 1.176 122 A CA 1.362 53.399 52.037 0.000 0.000 0.834 122 A CB -0.291 18.709 19.000 0.000 0.000 0.868 122 A HN -0.146 8.004 8.150 0.000 0.000 0.488 123 T N -2.114 112.440 114.554 0.000 0.000 3.609 123 T HA -0.072 4.278 4.350 0.000 0.000 0.245 123 T C 0.317 175.018 174.700 0.000 0.000 0.980 123 T CA -0.687 61.413 62.100 0.000 0.000 0.940 123 T CB -1.909 66.959 68.868 0.000 0.000 1.105 123 T HN -0.004 8.197 8.240 0.000 0.039 0.627 124 N N 2.515 121.216 118.700 0.000 0.000 2.443 124 N HA -0.222 4.518 4.740 0.000 0.000 0.184 124 N C 0.853 176.363 175.510 0.000 0.000 1.037 124 N CA 3.067 56.117 53.050 0.000 0.000 0.896 124 N CB -0.284 38.203 38.487 0.000 0.000 0.959 124 N HN -0.161 8.090 8.380 0.000 0.129 0.442 125 L N -1.475 119.748 121.223 0.000 0.000 2.201 125 L HA -0.251 4.089 4.340 0.001 0.000 0.212 125 L C 1.549 178.419 176.870 0.001 0.000 1.105 125 L CA 2.511 57.351 54.840 0.000 0.000 0.775 125 L CB -0.517 41.542 42.059 0.000 0.000 0.913 125 L HN -0.238 7.943 8.230 0.000 0.050 0.440 126 S N -0.955 114.746 115.700 0.001 0.000 2.368 126 S HA -0.353 4.118 4.470 0.001 0.000 0.224 126 S C 1.893 176.494 174.600 0.001 0.000 1.029 126 S CA 3.136 61.336 58.200 0.001 0.000 0.988 126 S CB -0.263 62.937 63.200 0.001 0.000 0.838 126 S HN -0.283 7.886 8.310 0.000 0.141 0.462 127 R N 1.309 121.810 120.500 0.001 0.000 2.081 127 R HA -0.248 4.093 4.340 0.001 0.000 0.235 127 R C 2.156 178.457 176.300 0.001 0.000 1.131 127 R CA 2.742 58.843 56.100 0.001 0.000 0.960 127 R CB -0.492 29.808 30.300 0.001 0.000 0.856 127 R HN -0.614 7.656 8.270 0.001 0.000 0.436 128 V N -0.821 119.093 119.914 0.001 0.000 2.255 128 V HA -0.423 3.698 4.120 0.001 0.000 0.247 128 V C 2.027 178.121 176.094 0.001 0.000 1.051 128 V CA 3.925 66.225 62.300 0.001 0.000 1.018 128 V CB -0.702 31.121 31.823 0.001 0.000 0.641 128 V HN -0.642 7.548 8.190 0.001 0.000 0.445 129 A N -1.625 121.196 122.820 0.001 0.000 1.972 129 A HA -0.135 4.423 4.320 0.001 -0.238 0.219 129 A C 2.405 179.990 177.584 0.001 0.000 1.169 129 A CA 2.723 54.761 52.037 0.001 0.000 0.635 129 A CB -0.562 18.438 19.000 0.001 0.000 0.810 129 A HN -0.318 7.832 8.150 0.001 0.000 0.446 130 G N -1.633 107.167 108.800 0.001 0.000 2.422 130 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 130 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 130 G C 1.217 176.117 174.900 0.001 0.000 1.146 130 G CA 1.876 46.977 45.100 0.001 0.000 0.769 130 G HN -0.343 7.824 8.290 0.001 0.124 0.547 131 L N 0.287 121.511 121.223 0.001 0.000 2.156 131 L HA -0.341 3.999 4.340 0.001 0.000 0.208 131 L C 2.199 179.070 176.870 0.001 0.000 1.095 131 L CA 2.691 57.532 54.840 0.001 0.000 0.770 131 L CB -0.479 41.581 42.059 0.001 0.000 0.914 131 L HN -0.505 7.619 8.230 0.001 0.106 0.439 132 E N -0.074 120.127 120.200 0.001 0.000 2.106 132 E HA -0.389 3.962 4.350 0.001 0.000 0.192 132 E C 2.356 178.957 176.600 0.001 0.000 0.984 132 E CA 3.426 59.826 56.400 0.001 0.000 0.806 132 E CB -0.425 29.275 29.700 0.001 0.000 0.750 132 E HN -0.317 7.930 8.360 0.001 0.114 0.458 133 K N -0.075 120.326 120.400 0.001 0.000 2.025 133 K HA -0.280 4.040 4.320 0.001 0.000 0.207 133 K C 2.517 179.118 176.600 0.002 0.000 1.049 133 K CA 2.580 58.868 56.287 0.001 0.000 0.933 133 K CB -0.345 32.156 32.500 0.001 0.000 0.714 133 K HN -0.180 7.983 8.250 0.001 0.087 0.438 134 Q N -1.424 118.377 119.800 0.001 0.000 2.084 134 Q HA -0.307 4.034 4.340 0.002 0.000 0.202 134 Q C 2.518 178.519 176.000 0.002 0.000 0.978 134 Q CA 3.115 58.919 55.803 0.002 0.000 0.844 134 Q CB -0.195 28.544 28.738 0.001 0.000 0.898 134 Q HN -0.140 8.131 8.270 0.001 0.000 0.426 135 L N -0.106 121.118 121.223 0.002 0.000 2.017 135 L HA -0.344 3.997 4.340 0.002 0.000 0.208 135 L C 1.274 178.145 176.870 0.002 0.000 1.073 135 L CA 3.101 57.943 54.840 0.002 0.000 0.745 135 L CB -0.401 41.659 42.059 0.002 0.000 0.894 135 L HN 0.197 8.316 8.230 0.002 0.112 0.432 136 A N -1.431 121.391 122.820 0.002 0.000 1.933 136 A HA -0.375 3.946 4.320 0.002 0.000 0.218 136 A C 2.167 179.752 177.584 0.003 0.000 1.175 136 A CA 3.003 55.042 52.037 0.002 0.000 0.628 136 A CB -0.701 18.300 19.000 0.002 0.000 0.814 136 A HN -0.181 7.901 8.150 0.002 0.070 0.444 137 I N -1.739 118.832 120.570 0.003 0.000 2.179 137 I HA -0.560 3.611 4.170 0.003 0.000 0.242 137 I C 2.167 178.286 176.117 0.003 0.000 1.088 137 I CA 4.286 65.588 61.300 0.003 0.000 1.357 137 I CB -0.182 37.819 38.000 0.003 0.000 1.051 137 I HN 0.033 8.144 8.210 0.002 0.101 0.409 138 E N -1.045 119.157 120.200 0.003 0.000 2.204 138 E HA -0.283 4.069 4.350 0.004 0.000 0.194 138 E C 2.627 179.230 176.600 0.004 0.000 0.989 138 E CA 2.503 58.905 56.400 0.003 0.000 0.824 138 E CB -0.784 28.918 29.700 0.003 0.000 0.756 138 E HN -0.466 7.896 8.360 0.003 0.000 0.477 139 L N 0.165 121.390 121.223 0.004 0.000 2.046 139 L HA -0.369 3.974 4.340 0.004 0.000 0.208 139 L C 1.865 178.738 176.870 0.005 0.000 1.077 139 L CA 3.764 58.607 54.840 0.004 0.000 0.747 139 L CB -0.806 41.255 42.059 0.003 0.000 0.896 139 L HN 0.294 8.389 8.230 0.003 0.137 0.432 140 K N -1.812 118.591 120.400 0.005 0.000 2.097 140 K HA -0.313 4.010 4.320 0.006 0.000 0.206 140 K C 2.729 179.333 176.600 0.007 0.000 1.049 140 K CA 2.342 58.633 56.287 0.006 0.000 0.933 140 K CB -0.603 31.900 32.500 0.005 0.000 0.717 140 K HN -0.638 7.526 8.250 0.004 0.088 0.442 141 V N 0.241 120.159 119.914 0.007 0.000 2.270 141 V HA -0.555 3.570 4.120 0.008 0.000 0.245 141 V C 1.368 177.467 176.094 0.009 0.000 1.043 141 V CA 4.845 67.149 62.300 0.007 0.000 1.014 141 V CB -0.203 31.624 31.823 0.006 0.000 0.645 141 V HN -0.552 7.536 8.190 0.006 0.105 0.447 142 K N -0.329 120.076 120.400 0.007 0.000 2.002 142 K HA -0.421 3.904 4.320 0.008 0.000 0.209 142 K C 2.294 178.900 176.600 0.010 0.000 1.048 142 K CA 3.720 60.012 56.287 0.008 0.000 0.930 142 K CB -0.111 32.393 32.500 0.006 0.000 0.714 142 K HN 0.197 8.343 8.250 0.006 0.108 0.438 143 Q N -2.314 117.491 119.800 0.009 0.000 2.226 143 Q HA -0.242 4.267 4.340 0.010 -0.162 0.204 143 Q C 2.894 178.901 176.000 0.013 0.000 0.975 143 Q CA 2.714 58.523 55.803 0.010 0.000 0.866 143 Q CB -0.167 28.575 28.738 0.007 0.000 0.915 143 Q HN 0.346 8.514 8.270 0.008 0.107 0.440 144 G N -1.164 107.644 108.800 0.013 0.000 2.404 144 G HA2 -0.270 3.700 3.960 0.016 0.000 0.215 144 G HA3 -0.270 3.746 3.960 0.016 -0.046 0.215 144 G C 0.395 175.309 174.900 0.024 0.000 1.174 144 G CA 1.381 46.491 45.100 0.017 0.000 0.780 144 G HN -0.249 7.914 8.290 0.012 0.134 0.537 145 A N 2.093 124.926 122.820 0.023 0.000 1.877 145 A HA -0.321 4.020 4.320 0.035 0.000 0.216 145 A C 1.955 179.560 177.584 0.035 0.000 1.186 145 A CA 2.660 54.714 52.037 0.028 0.000 0.620 145 A CB -0.520 18.492 19.000 0.019 0.000 0.822 145 A HN -0.335 7.825 8.150 0.018 0.000 0.443 146 E N -1.859 118.356 120.200 0.026 0.000 2.085 146 E HA -0.521 3.846 4.350 0.028 0.000 0.194 146 E C 2.460 179.078 176.600 0.031 0.000 0.994 146 E CA 3.514 59.929 56.400 0.026 0.000 0.801 146 E CB -0.370 29.340 29.700 0.018 0.000 0.743 146 E HN -0.301 8.071 8.360 0.021 0.000 0.453 147 N N -0.236 118.480 118.700 0.027 0.000 2.069 147 N HA -0.317 4.431 4.740 0.015 0.000 0.191 147 N C 2.418 177.950 175.510 0.036 0.000 1.031 147 N CA 2.763 55.826 53.050 0.022 0.000 0.852 147 N CB -0.107 38.390 38.487 0.015 0.000 1.018 147 N HN -0.567 7.827 8.380 0.023 0.000 0.423 148 M N -1.229 118.409 119.600 0.063 0.000 2.213 148 M HA -0.271 4.271 4.480 0.102 0.000 0.263 148 M C 2.243 178.655 176.300 0.186 0.000 1.062 148 M CA 1.935 57.311 55.300 0.127 0.000 1.105 148 M CB -0.924 31.765 32.600 0.148 0.000 1.385 148 M HN -0.647 7.604 8.290 0.055 0.072 0.417 149 I N 0.501 121.144 120.570 0.120 0.000 2.179 149 I HA -0.605 3.658 4.170 0.154 0.000 0.242 149 I C 2.118 178.294 176.117 0.098 0.000 1.088 149 I CA 4.117 65.486 61.300 0.115 0.000 1.357 149 I CB -0.607 37.431 38.000 0.063 0.000 1.051 149 I HN 0.191 8.332 8.210 0.083 0.118 0.409 150 Q N -1.797 118.035 119.800 0.053 0.000 2.226 150 Q HA -0.290 4.066 4.340 0.028 0.000 0.204 150 Q C 2.875 178.874 176.000 -0.001 0.000 0.975 150 Q CA 2.977 58.794 55.803 0.024 0.000 0.866 150 Q CB -0.873 27.871 28.738 0.009 0.000 0.915 150 Q HN 0.006 8.304 8.270 0.047 0.000 0.440 151 T N 2.828 117.366 114.554 -0.026 0.000 2.701 151 T HA -0.265 4.000 4.350 -0.141 0.000 0.263 151 T C 1.545 176.110 174.700 -0.225 0.000 1.040 151 T CA 4.262 66.264 62.100 -0.163 0.000 1.147 151 T CB -0.068 68.633 68.868 -0.278 0.000 0.865 151 T HN -0.489 7.632 8.240 0.012 0.127 0.426 152 Y N -2.298 118.002 120.300 -0.000 0.000 2.517 152 Y HA -0.014 4.536 4.550 -0.000 0.000 0.281 152 Y C 0.752 176.652 175.900 -0.000 0.000 1.125 152 Y CA 1.962 60.062 58.100 -0.000 0.000 1.283 152 Y CB -0.070 38.390 38.460 -0.000 0.000 1.042 152 Y HN -0.739 7.637 8.280 0.160 0.000 0.547 153 S N -0.939 114.833 115.700 0.121 0.000 2.370 153 S HA -0.313 4.205 4.470 0.080 0.000 0.226 153 S C 0.357 174.984 174.600 0.044 0.000 1.033 153 S CA 2.190 60.433 58.200 0.072 0.000 1.011 153 S CB 0.179 63.408 63.200 0.048 0.000 0.852 153 S HN -0.207 8.029 8.310 0.109 0.139 0.457 154 N N 1.994 120.707 118.700 0.022 0.000 2.431 154 N HA -0.140 4.607 4.740 0.011 0.000 0.265 154 N C 0.119 175.637 175.510 0.013 0.000 1.184 154 N CA 0.690 53.744 53.050 0.008 0.000 0.943 154 N CB 0.111 38.591 38.487 -0.011 0.000 1.080 154 N HN -0.859 7.528 8.380 0.011 0.000 0.477 155 G N 4.142 112.952 108.800 0.017 0.000 2.574 155 G HA2 -0.353 3.618 3.960 0.018 0.000 0.282 155 G HA3 -0.353 3.615 3.960 0.013 0.000 0.282 155 G C -1.480 173.442 174.900 0.037 0.000 1.257 155 G CA 0.040 45.152 45.100 0.020 0.000 0.956 155 G HN 0.147 8.446 8.290 0.015 0.000 0.560 156 S N 1.441 117.164 115.700 0.039 0.000 2.746 156 S HA 0.140 4.659 4.470 0.083 0.000 0.273 156 S C -0.905 173.734 174.600 0.064 0.000 1.172 156 S CA -0.329 57.907 58.200 0.059 0.000 1.116 156 S CB 1.225 64.451 63.200 0.042 0.000 1.057 156 S HN 0.104 8.430 8.310 0.027 0.000 0.483 157 T N 5.011 119.628 114.554 0.106 0.000 2.856 157 T HA 0.221 4.608 4.350 0.061 0.000 0.283 157 T C -0.028 174.781 174.700 0.182 0.000 1.008 157 T CA -1.204 60.955 62.100 0.097 0.000 0.997 157 T CB 1.138 70.018 68.868 0.020 0.000 0.992 157 T HN 0.071 8.404 8.240 0.155 0.000 0.454 158 K N 1.741 122.217 120.400 0.127 0.000 8.640 158 K HA -0.374 3.999 4.320 0.087 0.000 0.409 158 K C -0.834 175.820 176.600 0.089 0.000 0.538 158 K CA 2.267 58.633 56.287 0.131 0.000 1.437 158 K CB -0.856 31.784 32.500 0.234 0.000 0.799 158 K HN 0.466 8.765 8.250 0.081 0.000 1.060 159 D N -2.098 118.350 120.400 0.080 0.000 2.655 159 D HA 0.242 4.891 4.640 0.016 0.000 0.229 159 D C -0.451 175.813 176.300 -0.061 0.000 1.229 159 D CA -0.637 53.363 54.000 -0.000 0.000 0.807 159 D CB 3.090 43.872 40.800 -0.030 0.000 1.514 159 D HN -0.184 8.270 8.370 0.139 0.000 0.444 160 R N 0.796 121.267 120.500 -0.049 0.000 2.148 160 R HA -0.179 4.128 4.340 -0.055 0.000 0.223 160 R C 1.290 177.517 176.300 -0.122 0.000 1.088 160 R CA 2.583 58.643 56.100 -0.065 0.000 0.985 160 R CB -0.004 30.280 30.300 -0.027 0.000 0.880 160 R HN 0.533 8.786 8.270 -0.027 0.000 0.451 161 K N -1.580 118.750 120.400 -0.116 0.000 2.152 161 K HA -0.233 4.033 4.320 -0.090 0.000 0.206 161 K C 2.006 178.494 176.600 -0.188 0.000 1.048 161 K CA 2.491 58.707 56.287 -0.118 0.000 0.933 161 K CB -1.029 31.419 32.500 -0.087 0.000 0.721 161 K HN 0.244 8.408 8.250 -0.090 0.031 0.447 162 L N -1.657 119.371 121.223 -0.327 0.000 2.056 162 L HA -0.180 3.967 4.340 -0.322 0.000 0.207 162 L C 2.006 178.583 176.870 -0.489 0.000 1.078 162 L CA 2.827 57.359 54.840 -0.514 0.000 0.749 162 L CB -1.265 40.177 42.059 -1.028 0.000 0.901 162 L HN -0.693 7.325 8.230 -0.323 0.019 0.433 163 L N -1.211 119.741 121.223 -0.452 0.000 2.141 163 L HA -0.248 4.011 4.340 -0.135 0.000 0.209 163 L C 2.015 178.827 176.870 -0.096 0.000 1.094 163 L CA 2.889 57.617 54.840 -0.187 0.000 0.763 163 L CB -0.757 41.267 42.059 -0.058 0.000 0.908 163 L HN -0.788 7.073 8.230 -0.468 0.088 0.437 164 L N -0.910 120.252 121.223 -0.103 0.000 2.027 164 L HA -0.294 4.021 4.340 -0.041 0.000 0.206 164 L C 1.908 178.745 176.870 -0.055 0.000 1.074 164 L CA 3.508 58.312 54.840 -0.061 0.000 0.745 164 L CB -0.949 41.076 42.059 -0.057 0.000 0.898 164 L HN -0.214 7.829 8.230 -0.135 0.106 0.433 165 T N 0.743 115.251 114.554 -0.076 0.000 2.788 165 T HA -0.364 4.234 4.350 -0.042 -0.273 0.268 165 T C 1.868 176.545 174.700 -0.037 0.000 1.044 165 T CA 4.412 66.479 62.100 -0.055 0.000 1.139 165 T CB -0.339 68.490 68.868 -0.066 0.000 0.867 165 T HN -0.271 7.905 8.240 -0.106 0.000 0.454 166 A N 0.581 123.377 122.820 -0.040 0.000 1.930 166 A HA -0.252 4.070 4.320 0.002 0.000 0.217 166 A C 2.369 179.953 177.584 0.001 0.000 1.175 166 A CA 3.019 55.052 52.037 -0.005 0.000 0.627 166 A CB -0.960 18.053 19.000 0.022 0.000 0.815 166 A HN -0.435 7.573 8.150 -0.071 0.099 0.443 167 Q N -1.677 118.119 119.800 -0.007 0.000 2.046 167 Q HA -0.315 4.028 4.340 0.005 0.000 0.200 167 Q C 2.805 178.802 176.000 -0.004 0.000 0.975 167 Q CA 2.972 58.774 55.803 -0.002 0.000 0.836 167 Q CB -0.235 28.500 28.738 -0.005 0.000 0.896 167 Q HN -0.453 7.695 8.270 -0.018 0.111 0.428 168 Q N -1.194 118.600 119.800 -0.010 0.000 2.046 168 Q HA -0.210 4.126 4.340 -0.007 0.000 0.200 168 Q C 2.611 178.608 176.000 -0.005 0.000 0.975 168 Q CA 2.650 58.448 55.803 -0.009 0.000 0.836 168 Q CB -0.251 28.479 28.738 -0.013 0.000 0.896 168 Q HN -0.105 8.156 8.270 -0.016 0.000 0.428 169 M N -0.994 118.603 119.600 -0.006 0.000 2.213 169 M HA -0.248 4.230 4.480 -0.003 0.000 0.263 169 M C 1.998 178.299 176.300 0.002 0.000 1.062 169 M CA 3.191 58.490 55.300 -0.002 0.000 1.105 169 M CB -0.073 32.526 32.600 -0.002 0.000 1.385 169 M HN -0.229 8.055 8.290 -0.009 0.000 0.417 170 L N 0.491 121.716 121.223 0.003 0.000 2.056 170 L HA -0.259 4.085 4.340 0.007 0.000 0.207 170 L C 1.719 178.591 176.870 0.004 0.000 1.078 170 L CA 3.133 57.977 54.840 0.006 0.000 0.749 170 L CB -0.703 41.362 42.059 0.009 0.000 0.901 170 L HN -0.319 7.804 8.230 0.002 0.108 0.433 171 Q N -0.491 119.311 119.800 0.002 0.000 2.084 171 Q HA -0.448 3.894 4.340 0.002 0.000 0.202 171 Q C 2.036 178.037 176.000 0.001 0.000 0.978 171 Q CA 3.644 59.447 55.803 0.001 0.000 0.844 171 Q CB -0.296 28.442 28.738 -0.000 0.000 0.898 171 Q HN -0.150 8.121 8.270 0.001 0.000 0.426 172 D N -1.518 118.883 120.400 0.000 0.000 2.123 172 D HA -0.305 4.335 4.640 -0.000 0.000 0.196 172 D C 2.210 178.511 176.300 0.001 0.000 0.992 172 D CA 3.491 57.491 54.000 0.000 0.000 0.833 172 D CB 0.025 40.825 40.800 -0.001 0.000 0.954 172 D HN -0.430 7.940 8.370 -0.000 0.000 0.455 173 S N -0.557 115.144 115.700 0.002 0.000 2.383 173 S HA -0.281 4.191 4.470 0.003 0.000 0.227 173 S C 1.689 176.291 174.600 0.003 0.000 1.026 173 S CA 2.390 60.591 58.200 0.003 0.000 0.981 173 S CB -0.325 62.877 63.200 0.004 0.000 0.818 173 S HN -0.660 7.565 8.310 0.002 0.086 0.472 174 K N 0.834 121.236 120.400 0.003 0.000 2.032 174 K HA -0.357 3.965 4.320 0.003 0.000 0.209 174 K C 2.553 179.155 176.600 0.002 0.000 1.048 174 K CA 3.584 59.873 56.287 0.003 0.000 0.927 174 K CB -0.334 32.168 32.500 0.003 0.000 0.712 174 K HN -0.206 7.937 8.250 0.003 0.109 0.441 175 T N 0.861 115.416 114.554 0.002 0.000 2.788 175 T HA -0.241 4.110 4.350 0.001 0.000 0.268 175 T C 1.849 176.550 174.700 0.001 0.000 1.044 175 T CA 4.546 66.647 62.100 0.001 0.000 1.139 175 T CB -0.508 68.360 68.868 0.001 0.000 0.867 175 T HN -0.490 7.751 8.240 0.002 0.000 0.454 176 K N 1.827 122.228 120.400 0.001 0.000 2.032 176 K HA -0.286 4.035 4.320 0.001 0.000 0.209 176 K C 2.553 179.154 176.600 0.002 0.000 1.048 176 K CA 3.035 59.323 56.287 0.002 0.000 0.927 176 K CB -0.562 31.939 32.500 0.002 0.000 0.712 176 K HN -0.700 7.456 8.250 0.002 0.095 0.441 177 I N -0.442 120.129 120.570 0.002 0.000 2.315 177 I HA -0.530 3.641 4.170 0.002 0.000 0.248 177 I C 1.301 177.419 176.117 0.002 0.000 1.117 177 I CA 4.322 65.623 61.300 0.002 0.000 1.404 177 I CB -0.275 37.726 38.000 0.003 0.000 1.071 177 I HN 0.061 8.272 8.210 0.002 0.000 0.419 178 D N 0.817 121.218 120.400 0.002 0.000 2.104 178 D HA -0.309 4.332 4.640 0.001 0.000 0.194 178 D C 2.782 179.083 176.300 0.001 0.000 0.994 178 D CA 4.177 58.177 54.000 0.001 0.000 0.830 178 D CB -0.017 40.783 40.800 0.001 0.000 0.959 178 D HN -0.344 7.951 8.370 0.002 0.076 0.452 179 I N -1.277 119.294 120.570 0.001 0.000 2.233 179 I HA -0.285 3.886 4.170 0.001 0.000 0.243 179 I C 2.189 178.306 176.117 0.001 0.000 1.093 179 I CA 1.406 62.707 61.300 0.001 0.000 1.380 179 I CB -0.966 37.035 38.000 0.001 0.000 1.067 179 I HN -0.267 7.944 8.210 0.001 0.000 0.413 180 I N -0.411 120.160 120.570 0.001 0.000 2.286 180 I HA -0.593 3.577 4.170 0.001 0.000 0.248 180 I C 2.032 178.150 176.117 0.001 0.000 1.115 180 I CA 4.253 65.553 61.300 0.001 0.000 1.392 180 I CB -0.569 37.432 38.000 0.001 0.000 1.065 180 I HN -0.343 7.867 8.210 0.001 0.000 0.418 181 R N 0.096 120.597 120.500 0.001 0.000 2.066 181 R HA -0.328 4.013 4.340 0.001 0.000 0.232 181 R C 2.298 178.599 176.300 0.001 0.000 1.131 181 R CA 3.508 59.609 56.100 0.001 0.000 0.955 181 R CB -0.100 30.201 30.300 0.001 0.000 0.851 181 R HN 0.178 8.331 8.270 0.001 0.118 0.432 182 M N -1.730 117.870 119.600 0.001 0.000 2.117 182 M HA -0.308 4.173 4.480 0.001 0.000 0.262 182 M C 2.346 178.646 176.300 0.001 0.000 1.065 182 M CA 3.405 58.706 55.300 0.001 0.000 1.114 182 M CB -0.392 32.209 32.600 0.001 0.000 1.361 182 M HN -0.511 7.779 8.290 0.001 0.000 0.408 183 Q N -0.718 119.082 119.800 0.001 0.000 2.124 183 Q HA -0.345 3.996 4.340 0.001 0.000 0.202 183 Q C 2.765 178.765 176.000 0.001 0.000 0.977 183 Q CA 2.518 58.322 55.803 0.001 0.000 0.850 183 Q CB -0.184 28.554 28.738 0.001 0.000 0.901 183 Q HN -0.130 8.140 8.270 0.001 0.000 0.429 184 L N -0.327 120.896 121.223 0.001 0.000 2.042 184 L HA -0.343 3.998 4.340 0.001 0.000 0.210 184 L C 1.418 178.289 176.870 0.001 0.000 1.076 184 L CA 2.991 57.832 54.840 0.001 0.000 0.749 184 L CB -0.428 41.632 42.059 0.001 0.000 0.893 184 L HN -0.255 7.885 8.230 0.001 0.091 0.432 185 R N -2.241 118.259 120.500 0.001 0.000 2.120 185 R HA -0.380 3.961 4.340 0.001 0.000 0.234 185 R C 2.558 178.859 176.300 0.001 0.000 1.123 185 R CA 3.569 59.670 56.100 0.001 0.000 0.975 185 R CB -0.556 29.745 30.300 0.001 0.000 0.866 185 R HN -0.508 7.685 8.270 0.001 0.077 0.446 186 R N -1.861 118.640 120.500 0.001 0.000 2.115 186 R HA -0.144 4.197 4.340 0.001 0.000 0.230 186 R C 2.074 178.374 176.300 0.001 0.000 1.111 186 R CA 1.791 57.891 56.100 0.001 0.000 0.976 186 R CB -0.910 29.390 30.300 0.001 0.000 0.870 186 R HN -0.449 7.682 8.270 0.001 0.139 0.445 187 A N 0.842 123.663 122.820 0.001 0.000 1.877 187 A HA -0.160 4.160 4.320 0.000 0.000 0.216 187 A C 2.441 180.025 177.584 0.001 0.000 1.186 187 A CA 3.038 55.075 52.037 0.001 0.000 0.620 187 A CB -0.800 18.201 19.000 0.001 0.000 0.822 187 A HN -0.195 7.828 8.150 0.001 0.128 0.443 188 L N -2.763 118.461 121.223 0.001 0.000 2.141 188 L HA -0.310 4.030 4.340 0.001 0.000 0.209 188 L C 2.201 179.071 176.870 0.000 0.000 1.094 188 L CA 2.504 57.345 54.840 0.001 0.000 0.763 188 L CB -1.578 40.482 42.059 0.001 0.000 0.908 188 L HN -0.507 7.724 8.230 0.001 0.000 0.437 189 Q N 0.329 120.129 119.800 0.000 0.000 2.020 189 Q HA -0.375 3.966 4.340 0.000 0.000 0.202 189 Q C 2.035 178.035 176.000 0.000 0.000 0.982 189 Q CA 3.529 59.333 55.803 0.000 0.000 0.838 189 Q CB -0.039 28.700 28.738 0.000 0.000 0.899 189 Q HN -0.185 7.993 8.270 0.001 0.092 0.423 190 A N -3.012 119.808 122.820 0.000 0.000 2.119 190 A HA -0.258 4.063 4.320 0.000 0.000 0.217 190 A C 1.170 178.754 177.584 0.000 0.000 1.153 190 A CA 2.165 54.202 52.037 0.000 0.000 0.692 190 A CB -0.699 18.302 19.000 0.000 0.000 0.799 190 A HN -0.149 8.002 8.150 0.000 0.000 0.458 191 D N -2.577 117.823 120.400 0.000 0.000 2.123 191 D HA -0.222 4.418 4.640 0.000 0.000 0.200 191 D C 2.146 178.446 176.300 0.000 0.000 0.976 191 D CA 2.371 56.371 54.000 0.000 0.000 0.831 191 D CB 0.348 41.149 40.800 0.000 0.000 0.974 191 D HN -0.594 7.597 8.370 0.000 0.179 0.469 192 Q N -1.640 118.161 119.800 0.000 0.000 1.990 192 Q HA -0.248 4.092 4.340 0.000 0.000 0.200 192 Q C 1.120 177.120 176.000 0.000 0.000 0.980 192 Q CA 2.516 58.319 55.803 0.000 0.000 0.832 192 Q CB 0.734 29.473 28.738 0.000 0.000 0.897 192 Q HN -0.661 7.609 8.270 0.000 0.000 0.427 193 L N -3.387 117.836 121.223 0.000 0.000 2.410 193 L HA -0.045 4.295 4.340 0.000 0.000 0.273 193 L C -0.490 176.380 176.870 0.000 0.000 1.152 193 L CA 0.570 55.410 54.840 0.000 0.000 0.855 193 L CB 0.259 42.318 42.059 0.000 0.000 1.129 193 L HN -0.776 7.454 8.230 0.000 0.000 0.463 194 E N -0.640 119.561 120.200 0.000 0.000 2.676 194 E HA 0.026 4.377 4.350 0.000 0.000 0.222 194 E C -0.613 175.987 176.600 0.000 0.000 0.968 194 E CA -0.423 55.977 56.400 0.000 0.000 1.090 194 E CB 0.291 29.991 29.700 0.000 0.000 1.066 194 E HN 0.148 8.509 8.360 0.000 0.000 0.496 195 N N -0.129 118.571 118.700 0.000 0.000 2.508 195 N HA 0.006 4.746 4.740 0.000 0.000 0.186 195 N C -0.020 175.490 175.510 0.000 0.000 1.034 195 N CA 0.498 53.548 53.050 0.000 0.000 0.885 195 N CB 0.274 38.761 38.487 0.000 0.000 1.135 195 N HN -0.030 8.350 8.380 0.000 0.000 0.435 196 Q N 0.925 120.725 119.800 0.000 0.000 2.330 196 Q HA -0.067 4.273 4.340 0.000 0.000 0.279 196 Q C -1.155 174.845 176.000 0.000 0.000 1.024 196 Q CA 0.084 55.887 55.803 0.000 0.000 0.900 196 Q CB 0.928 29.666 28.738 0.000 0.000 1.221 196 Q HN -0.295 7.975 8.270 0.000 0.000 0.396 197 A N 2.745 125.565 122.820 0.000 0.000 2.264 197 A HA 0.227 4.547 4.320 0.000 0.000 0.304 197 A C -0.641 176.944 177.584 0.000 0.000 1.100 197 A CA -0.476 51.561 52.037 0.000 0.000 0.839 197 A CB 0.815 19.816 19.000 0.000 0.000 1.121 197 A HN 0.130 8.280 8.150 0.000 0.000 0.496 198 A N 0.641 123.461 122.820 0.000 0.000 2.322 198 A HA 0.318 4.638 4.320 0.000 0.000 0.269 198 A C -1.283 176.301 177.584 0.000 0.000 1.094 198 A CA -1.045 50.992 52.037 0.000 0.000 0.807 198 A CB -0.497 18.503 19.000 0.000 0.000 1.047 198 A HN 0.197 8.347 8.150 0.000 0.000 0.487 199 P HA 0.000 4.420 4.420 0.000 0.000 0.000 199 P CA 0.000 63.100 63.100 0.000 0.000 0.000 199 P CB 0.000 31.700 31.700 0.000 0.000 0.000