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 1qlc_1_A DATA FIRST_RESID 155 DATA SEQUENCE AEKVMEIKLI KGPKGLGFSI AGGVGNQHIP GDNSIYVTKI IEGGAAHKDG DATA SEQUENCE RLQIGDKILA VNSVGLEDVM HEDAVAALKN TYDVVYLKVA KPSNA 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 155 A HA 0.000 4.323 4.320 0.005 0.000 0.244 155 A C 0.000 177.587 177.584 0.005 0.000 1.274 155 A CA 0.000 52.040 52.037 0.005 0.000 0.836 155 A CB 0.000 19.002 19.000 0.004 0.000 0.831 156 E N 2.475 122.679 120.200 0.005 0.000 2.227 156 E HA 0.082 4.435 4.350 0.006 0.000 0.268 156 E C -0.179 176.422 176.600 0.002 0.000 0.990 156 E CA -0.661 55.742 56.400 0.005 0.000 0.856 156 E CB 1.425 31.129 29.700 0.007 0.000 1.159 156 E HN 0.119 8.482 8.360 0.005 0.000 0.401 157 K N 1.612 122.013 120.400 0.001 0.000 2.270 157 K HA 0.099 4.418 4.320 -0.001 0.000 0.276 157 K C -1.501 175.096 176.600 -0.004 0.000 1.023 157 K CA 0.182 56.469 56.287 -0.001 0.000 0.955 157 K CB 0.656 33.155 32.500 -0.001 0.000 0.975 157 K HN 0.315 8.567 8.250 0.003 0.000 0.471 158 V N 1.390 121.301 119.914 -0.005 0.000 2.531 158 V HA 0.491 4.759 4.120 -0.008 -0.153 0.301 158 V C -0.414 175.675 176.094 -0.008 0.000 1.034 158 V CA -1.340 60.956 62.300 -0.006 0.000 0.865 158 V CB 1.095 32.916 31.823 -0.004 0.000 0.995 158 V HN 0.046 8.233 8.190 -0.005 0.000 0.424 159 M N 5.531 125.126 119.600 -0.010 0.000 2.572 159 M HA 0.614 5.086 4.480 -0.012 0.000 0.299 159 M C -1.546 174.750 176.300 -0.007 0.000 1.205 159 M CA -0.950 54.343 55.300 -0.011 0.000 0.876 159 M CB 3.229 35.822 32.600 -0.013 0.000 1.728 159 M HN 0.917 9.200 8.290 -0.011 0.000 0.458 160 E N 0.823 121.020 120.200 -0.006 0.000 2.214 160 E HA 0.886 5.460 4.350 0.028 -0.207 0.274 160 E C -1.157 175.447 176.600 0.007 0.000 0.977 160 E CA -1.450 54.957 56.400 0.011 0.000 0.827 160 E CB 2.225 31.924 29.700 -0.000 0.000 1.130 160 E HN 0.184 8.536 8.360 -0.014 0.000 0.394 161 I N 1.710 122.292 120.570 0.020 0.000 2.439 161 I HA 0.276 4.434 4.170 -0.021 0.000 0.285 161 I C -1.047 175.080 176.117 0.016 0.000 1.021 161 I CA -2.873 58.418 61.300 -0.015 0.000 1.091 161 I CB 1.369 39.323 38.000 -0.076 0.000 1.242 161 I HN 0.862 9.053 8.210 0.048 0.047 0.439 162 K N 8.215 128.628 120.400 0.021 0.000 2.201 162 K HA 0.176 4.710 4.320 0.116 -0.144 0.278 162 K C -0.995 175.605 176.600 -0.001 0.000 1.027 162 K CA -0.225 56.095 56.287 0.055 0.000 0.909 162 K CB 1.104 33.644 32.500 0.067 0.000 1.062 162 K HN 0.537 8.790 8.250 0.004 0.000 0.465 163 L N 3.697 124.924 121.223 0.007 0.000 2.356 163 L HA 0.395 4.717 4.340 -0.030 0.000 0.277 163 L C -1.527 175.366 176.870 0.038 0.000 0.996 163 L CA -1.475 53.360 54.840 -0.009 0.000 0.822 163 L CB 2.427 44.467 42.059 -0.031 0.000 1.256 163 L HN 0.633 8.769 8.230 0.038 0.116 0.413 164 I N 1.876 122.471 120.570 0.042 0.000 2.353 164 I HA 0.215 4.565 4.170 0.056 -0.146 0.293 164 I C 0.650 176.802 176.117 0.058 0.000 0.992 164 I CA -3.092 58.238 61.300 0.051 0.000 1.268 164 I CB 0.144 38.169 38.000 0.042 0.000 1.387 164 I HN 0.420 8.650 8.210 0.034 0.000 0.478 165 K N 9.100 129.534 120.400 0.057 0.000 3.006 165 K HA 0.085 4.542 4.320 0.055 -0.104 0.265 165 K C 0.322 176.948 176.600 0.043 0.000 1.279 165 K CA -1.677 54.641 56.287 0.051 0.000 1.229 165 K CB -2.109 30.419 32.500 0.047 0.000 1.555 165 K HN 0.557 8.720 8.250 0.059 0.123 0.300 166 G N 1.531 110.358 108.800 0.044 0.000 2.447 166 G HA2 0.139 4.121 3.960 0.038 0.000 0.269 166 G HA3 0.139 4.119 3.960 0.033 0.000 0.269 166 G C -0.258 174.661 174.900 0.032 0.000 1.455 166 G CA -0.439 44.683 45.100 0.037 0.000 1.061 166 G HN -0.254 7.981 8.290 0.051 0.085 0.545 167 P HA -0.097 4.335 4.420 0.020 0.000 0.223 167 P C 0.412 177.726 177.300 0.024 0.000 1.151 167 P CA 1.644 64.758 63.100 0.023 0.000 0.787 167 P CB -0.071 31.642 31.700 0.021 0.000 0.788 168 K N -3.039 117.381 120.400 0.033 0.000 2.404 168 K HA 0.077 4.413 4.320 0.026 0.000 0.194 168 K C 0.479 177.102 176.600 0.038 0.000 1.023 168 K CA -1.038 55.271 56.287 0.035 0.000 1.094 168 K CB 0.458 32.986 32.500 0.047 0.000 0.841 168 K HN -0.194 8.041 8.250 0.037 0.037 0.523 169 G N -1.020 107.804 108.800 0.040 0.000 2.545 169 G HA2 -0.343 3.633 3.960 0.028 0.000 0.240 169 G HA3 -0.343 3.635 3.960 0.031 0.000 0.240 169 G C 0.627 175.574 174.900 0.078 0.000 1.172 169 G CA 0.309 45.434 45.100 0.041 0.000 0.949 169 G HN -0.570 7.566 8.290 0.038 0.177 0.574 170 L N 5.400 126.686 121.223 0.105 0.000 2.083 170 L HA -0.207 4.242 4.340 0.181 0.000 0.209 170 L C 0.955 178.005 176.870 0.299 0.000 1.083 170 L CA 1.574 56.549 54.840 0.224 0.000 0.752 170 L CB 0.058 42.301 42.059 0.307 0.000 0.899 170 L HN 0.337 8.605 8.230 0.063 0.000 0.433 171 G N -4.232 104.716 108.800 0.247 0.000 2.140 171 G HA2 -0.379 3.693 3.960 0.187 0.000 0.211 171 G HA3 -0.379 3.674 3.960 0.155 0.000 0.211 171 G C -1.685 173.430 174.900 0.358 0.000 1.013 171 G CA 0.305 45.542 45.100 0.229 0.000 0.705 171 G HN -0.221 8.156 8.290 0.167 0.013 0.508 172 F N -4.733 115.221 119.950 0.008 0.000 3.485 172 F HA 0.316 4.885 4.527 -0.008 -0.047 0.328 172 F C -3.380 172.417 175.800 -0.004 0.000 1.111 172 F CA -2.045 55.952 58.000 -0.005 0.000 0.847 172 F CB 1.020 40.011 39.000 -0.014 0.000 1.558 172 F HN -0.784 7.674 8.300 0.263 0.000 0.491 173 S N -1.031 114.403 115.700 -0.443 0.000 2.599 173 S HA 0.523 4.650 4.470 -0.572 0.000 0.287 173 S C -1.691 172.617 174.600 -0.486 0.000 1.105 173 S CA -1.430 56.479 58.200 -0.484 0.000 0.899 173 S CB 3.011 66.106 63.200 -0.175 0.000 1.100 173 S HN 0.443 8.672 8.310 -0.018 0.071 0.482 174 I N -3.606 116.784 120.570 -0.301 0.000 2.957 174 I HA 0.705 4.944 4.170 -0.058 -0.104 0.310 174 I C -1.610 174.508 176.117 0.002 0.000 1.063 174 I CA -2.250 58.987 61.300 -0.106 0.000 1.033 174 I CB 4.230 42.170 38.000 -0.099 0.000 1.230 174 I HN -0.000 8.089 8.210 -0.200 0.000 0.447 175 A N 0.112 122.917 122.820 -0.025 0.000 2.371 175 A HA 0.469 4.574 4.320 -0.359 0.000 0.311 175 A C -1.650 176.000 177.584 0.111 0.000 1.068 175 A CA -1.593 50.335 52.037 -0.182 0.000 0.744 175 A CB 3.095 21.704 19.000 -0.651 0.000 1.239 175 A HN 0.797 8.892 8.150 0.041 0.079 0.435 176 G N -0.102 108.781 108.800 0.139 0.000 2.417 176 G HA2 0.362 4.577 3.960 0.229 0.000 0.320 176 G HA3 0.362 4.428 3.960 0.176 0.000 0.320 176 G C -0.139 174.842 174.900 0.135 0.000 1.204 176 G CA -1.193 44.016 45.100 0.181 0.000 0.923 176 G HN 0.128 8.419 8.290 0.001 0.000 0.466 177 G N 2.891 111.768 108.800 0.128 0.000 2.551 177 G HA2 -0.021 4.088 3.960 0.094 0.000 0.216 177 G HA3 -0.021 3.960 3.960 0.071 0.021 0.216 177 G C -0.637 174.301 174.900 0.064 0.000 1.137 177 G CA 0.212 45.365 45.100 0.089 0.000 0.798 177 G HN 0.248 8.627 8.290 0.148 0.000 0.536 178 V N 1.120 121.075 119.914 0.069 0.000 2.408 178 V HA -0.065 4.080 4.120 0.041 0.000 0.267 178 V C 0.624 176.746 176.094 0.047 0.000 1.047 178 V CA 0.171 62.501 62.300 0.050 0.000 0.937 178 V CB -0.503 31.347 31.823 0.045 0.000 0.999 178 V HN -0.850 7.390 8.190 0.084 0.000 0.472 179 G N 10.143 118.963 108.800 0.034 0.000 3.444 179 G HA2 -0.454 3.525 3.960 0.031 0.000 0.222 179 G HA3 -0.454 3.519 3.960 0.021 0.000 0.222 179 G C 0.025 174.942 174.900 0.029 0.000 1.358 179 G CA 1.244 46.361 45.100 0.029 0.000 0.880 179 G HN 0.584 8.891 8.290 0.028 0.000 0.555 180 N N 2.292 121.019 118.700 0.044 0.000 2.761 180 N HA 0.237 4.989 4.740 0.021 0.000 0.317 180 N C -1.547 173.986 175.510 0.038 0.000 1.546 180 N CA -0.745 52.327 53.050 0.036 0.000 1.015 180 N CB 0.372 38.889 38.487 0.049 0.000 1.343 180 N HN -0.058 8.271 8.380 0.059 0.087 0.504 181 Q N -0.853 118.964 119.800 0.029 0.000 2.478 181 Q HA -0.288 4.215 4.340 0.047 -0.135 0.323 181 Q C 0.226 176.241 176.000 0.024 0.000 1.087 181 Q CA 1.410 57.228 55.803 0.026 0.000 1.056 181 Q CB -0.236 28.501 28.738 -0.002 0.000 1.018 181 Q HN -0.390 7.822 8.270 0.022 0.071 0.387 182 H N 5.341 124.372 119.070 -0.065 0.000 2.604 182 H HA 0.111 4.614 4.556 -0.088 0.000 0.273 182 H C -0.565 174.695 175.328 -0.113 0.000 0.971 182 H CA 0.124 56.119 56.048 -0.088 0.000 1.249 182 H CB 1.216 30.920 29.762 -0.096 0.000 1.449 182 H HN 0.143 8.502 8.280 0.132 0.000 0.512 183 I N 2.042 122.580 120.570 -0.054 0.000 2.315 183 I HA 0.250 4.270 4.170 -0.251 0.000 0.291 183 I C -1.936 174.068 176.117 -0.188 0.000 1.006 183 I CA -3.507 57.662 61.300 -0.217 0.000 1.265 183 I CB 0.599 38.317 38.000 -0.469 0.000 1.387 183 I HN -0.320 7.902 8.210 0.020 0.000 0.475 184 P HA -0.080 4.276 4.420 -0.107 0.000 0.258 184 P C -0.467 176.771 177.300 -0.103 0.000 1.563 184 P CA 0.079 63.103 63.100 -0.126 0.000 1.241 184 P CB -1.614 30.016 31.700 -0.116 0.000 1.811 185 G N 4.537 113.286 108.800 -0.084 0.000 2.797 185 G HA2 -0.363 3.567 3.960 -0.049 0.000 0.192 185 G HA3 -0.363 3.575 3.960 -0.036 0.000 0.192 185 G C -1.880 172.990 174.900 -0.051 0.000 1.101 185 G CA -0.264 44.803 45.100 -0.055 0.000 0.930 185 G HN 0.173 8.392 8.290 -0.081 0.023 0.512 186 D N -1.717 118.657 120.400 -0.044 0.000 2.711 186 D HA 0.150 4.814 4.640 0.039 0.000 0.204 186 D C -1.792 174.532 176.300 0.041 0.000 1.257 186 D CA 0.286 54.288 54.000 0.003 0.000 0.808 186 D CB 4.100 44.869 40.800 -0.053 0.000 1.780 186 D HN -0.658 7.686 8.370 -0.044 0.000 0.537 187 N N 1.591 120.336 118.700 0.075 0.000 2.320 187 N HA 0.111 4.928 4.740 0.067 -0.037 0.237 187 N C -0.850 174.726 175.510 0.110 0.000 1.129 187 N CA 0.224 53.320 53.050 0.076 0.000 0.854 187 N CB 0.918 39.437 38.487 0.053 0.000 1.083 187 N HN 0.206 8.633 8.380 0.078 0.000 0.504 188 S N -1.373 114.436 115.700 0.181 0.000 2.721 188 S HA 0.143 4.688 4.470 0.126 0.000 0.296 188 S C -1.735 173.017 174.600 0.254 0.000 1.093 188 S CA -0.721 57.597 58.200 0.196 0.000 0.959 188 S CB 2.201 65.525 63.200 0.208 0.000 1.301 188 S HN -0.614 7.734 8.310 0.216 0.092 0.550 189 I N 0.122 120.806 120.570 0.190 0.000 2.441 189 I HA 0.743 5.297 4.170 0.241 -0.239 0.295 189 I C -1.092 175.114 176.117 0.148 0.000 0.994 189 I CA -1.831 59.580 61.300 0.185 0.000 1.144 189 I CB 1.755 39.805 38.000 0.083 0.000 1.314 189 I HN 0.331 8.597 8.210 0.093 0.000 0.445 190 Y N 4.772 125.105 120.300 0.056 0.000 2.553 190 Y HA 0.426 5.177 4.550 0.071 -0.158 0.347 190 Y C -0.725 175.197 175.900 0.037 0.000 1.019 190 Y CA -1.490 56.646 58.100 0.061 0.000 1.032 190 Y CB 4.231 42.742 38.460 0.086 0.000 1.284 190 Y HN 0.355 8.826 8.280 0.319 0.000 0.466 191 V N 0.386 120.422 119.914 0.203 0.000 2.649 191 V HA 0.034 4.407 4.120 0.184 -0.142 0.292 191 V C 0.332 176.486 176.094 0.099 0.000 1.055 191 V CA 0.875 63.280 62.300 0.176 0.000 1.023 191 V CB -0.040 31.903 31.823 0.200 0.000 0.992 191 V HN 0.339 8.641 8.190 0.187 0.000 0.480 192 T N 5.389 119.951 114.554 0.013 0.000 2.954 192 T HA 0.137 4.525 4.350 0.063 0.000 0.252 192 T C -0.793 173.918 174.700 0.018 0.000 0.983 192 T CA -1.014 61.071 62.100 -0.024 0.000 0.941 192 T CB 1.117 69.836 68.868 -0.248 0.000 1.141 192 T HN 0.078 8.327 8.240 0.015 0.000 0.500 193 K N 0.871 121.287 120.400 0.026 0.000 2.557 193 K HA 0.155 4.487 4.320 0.020 0.000 0.257 193 K C -2.713 173.932 176.600 0.076 0.000 0.933 193 K CA -0.369 55.935 56.287 0.028 0.000 0.820 193 K CB 2.652 35.154 32.500 0.004 0.000 1.330 193 K HN -0.781 7.494 8.250 0.040 0.000 0.432 194 I N 1.793 122.375 120.570 0.020 0.000 2.509 194 I HA 0.167 4.432 4.170 0.157 0.000 0.293 194 I C -0.966 175.176 176.117 0.042 0.000 1.020 194 I CA -3.219 58.084 61.300 0.006 0.000 1.088 194 I CB 1.316 39.129 38.000 -0.313 0.000 1.267 194 I HN 0.242 8.441 8.210 -0.018 0.000 0.430 195 I N 5.101 125.747 120.570 0.126 0.000 2.396 195 I HA -0.031 4.203 4.170 0.106 0.000 0.289 195 I C 0.412 176.655 176.117 0.210 0.000 1.056 195 I CA -1.800 59.582 61.300 0.136 0.000 1.365 195 I CB -0.304 37.769 38.000 0.122 0.000 1.407 195 I HN 0.381 8.599 8.210 0.170 0.094 0.509 196 E N 8.485 128.803 120.200 0.197 0.000 3.024 196 E HA -0.437 4.133 4.350 0.366 0.000 0.224 196 E C 0.576 177.243 176.600 0.111 0.000 1.135 196 E CA 1.336 57.860 56.400 0.206 0.000 0.934 196 E CB -2.322 27.443 29.700 0.109 0.000 0.977 196 E HN 0.747 9.191 8.360 0.142 0.000 0.537 197 G N 2.914 111.755 108.800 0.068 0.000 2.296 197 G HA2 -0.366 3.548 3.960 -0.077 0.000 0.282 197 G HA3 -0.366 3.627 3.960 -0.093 -0.088 0.282 197 G C 0.098 175.021 174.900 0.038 0.000 1.014 197 G CA 0.369 45.450 45.100 -0.032 0.000 0.812 197 G HN -0.057 8.326 8.290 0.155 0.000 0.508 198 G N -0.357 108.498 108.800 0.092 0.000 2.505 198 G HA2 -0.153 3.864 3.960 0.095 0.000 0.214 198 G HA3 -0.153 3.842 3.960 0.058 0.000 0.214 198 G C -1.560 173.380 174.900 0.067 0.000 1.237 198 G CA 1.083 46.230 45.100 0.078 0.000 0.802 198 G HN 0.165 8.379 8.290 0.144 0.163 0.549 199 A N -2.086 120.784 122.820 0.083 0.000 1.621 199 A HA 0.118 4.464 4.320 0.043 0.000 0.212 199 A C 0.625 178.229 177.584 0.034 0.000 1.760 199 A CA 0.607 52.679 52.037 0.058 0.000 1.251 199 A CB 0.329 19.370 19.000 0.068 0.000 1.168 199 A HN -0.424 7.793 8.150 0.112 0.000 0.463 200 A N 0.944 123.778 122.820 0.022 0.000 1.902 200 A HA -0.338 3.873 4.320 -0.181 0.000 0.217 200 A C 1.004 178.571 177.584 -0.029 0.000 1.181 200 A CA 2.727 54.684 52.037 -0.134 0.000 0.623 200 A CB -0.552 18.193 19.000 -0.425 0.000 0.818 200 A HN -0.135 8.067 8.150 0.086 0.000 0.443 201 H N -0.466 118.573 119.070 -0.053 0.000 2.276 201 H HA -0.379 4.151 4.556 -0.043 0.000 0.301 201 H C 2.113 177.426 175.328 -0.026 0.000 1.073 201 H CA 2.735 58.766 56.048 -0.029 0.000 1.311 201 H CB 0.260 30.028 29.762 0.010 0.000 1.379 201 H HN -0.289 8.094 8.280 0.173 0.000 0.494 202 K N -3.830 116.599 120.400 0.048 0.000 2.001 202 K HA -0.313 3.944 4.320 -0.105 0.000 0.208 202 K C 1.124 177.717 176.600 -0.012 0.000 1.048 202 K CA 2.935 59.200 56.287 -0.038 0.000 0.932 202 K CB -0.223 32.257 32.500 -0.033 0.000 0.715 202 K HN -0.031 8.274 8.250 0.092 0.000 0.437 203 D N -3.368 117.034 120.400 0.002 0.000 2.110 203 D HA -0.047 4.591 4.640 -0.004 0.000 0.202 203 D C 2.209 178.501 176.300 -0.012 0.000 0.975 203 D CA 2.490 56.489 54.000 -0.003 0.000 0.839 203 D CB 1.012 41.815 40.800 0.005 0.000 0.996 203 D HN -0.192 8.080 8.370 0.013 0.106 0.464 204 G N -2.600 106.181 108.800 -0.031 0.000 2.430 204 G HA2 -0.141 3.780 3.960 -0.127 0.000 0.216 204 G HA3 -0.141 3.874 3.960 -0.049 -0.085 0.216 204 G C -0.290 174.591 174.900 -0.031 0.000 1.146 204 G CA 0.417 45.480 45.100 -0.061 0.000 0.793 204 G HN -0.556 7.613 8.290 -0.033 0.102 0.537 205 R N -5.186 115.327 120.500 0.021 0.000 3.651 205 R HA -0.448 4.143 4.340 0.142 -0.166 0.292 205 R C -1.202 175.128 176.300 0.050 0.000 1.161 205 R CA 0.425 56.565 56.100 0.067 0.000 0.787 205 R CB -3.053 27.262 30.300 0.024 0.000 1.249 205 R HN -0.214 7.969 8.270 0.038 0.110 0.476 206 L N -5.926 115.297 121.223 -0.001 0.000 2.322 206 L HA 0.411 4.732 4.340 -0.031 0.000 0.279 206 L C -0.601 176.225 176.870 -0.074 0.000 1.036 206 L CA -1.329 53.477 54.840 -0.057 0.000 0.807 206 L CB 1.728 43.695 42.059 -0.153 0.000 1.226 206 L HN -0.974 7.226 8.230 -0.015 0.021 0.433 207 Q N -0.231 119.541 119.800 -0.047 0.000 2.445 207 Q HA 0.298 4.541 4.340 -0.163 0.000 0.281 207 Q C -0.733 175.263 176.000 -0.005 0.000 1.101 207 Q CA -2.786 52.977 55.803 -0.067 0.000 0.833 207 Q CB 2.907 31.630 28.738 -0.026 0.000 1.416 207 Q HN -0.154 8.103 8.270 -0.021 0.000 0.451 208 I N 0.715 121.289 120.570 0.005 0.000 2.752 208 I HA -0.578 3.643 4.170 0.085 0.000 0.286 208 I C 0.571 176.739 176.117 0.085 0.000 1.180 208 I CA 2.216 63.553 61.300 0.061 0.000 1.404 208 I CB -1.369 36.665 38.000 0.057 0.000 1.389 208 I HN 0.386 8.578 8.210 -0.030 0.000 0.549 209 G N 7.320 116.200 108.800 0.134 0.000 2.738 209 G HA2 -0.195 3.835 3.960 0.117 0.000 0.195 209 G HA3 -0.195 3.895 3.960 0.217 0.000 0.195 209 G C -0.668 174.332 174.900 0.166 0.000 1.001 209 G CA -0.600 44.599 45.100 0.165 0.000 0.759 209 G HN 0.281 8.662 8.290 0.153 0.000 0.494 210 D N 2.603 123.052 120.400 0.082 0.000 2.341 210 D HA 0.117 4.747 4.640 -0.017 0.000 0.245 210 D C -1.333 174.870 176.300 -0.162 0.000 1.106 210 D CA 0.656 54.646 54.000 -0.016 0.000 0.905 210 D CB 1.287 42.071 40.800 -0.027 0.000 1.202 210 D HN -0.529 7.887 8.370 0.077 0.000 0.426 211 K N -1.133 119.060 120.400 -0.345 0.000 2.274 211 K HA 0.576 4.502 4.320 -0.893 -0.141 0.262 211 K C -1.108 175.304 176.600 -0.314 0.000 0.961 211 K CA -1.451 54.424 56.287 -0.686 0.000 0.833 211 K CB 2.115 34.002 32.500 -1.023 0.000 1.102 211 K HN 0.205 8.320 8.250 -0.225 0.000 0.436 212 I N 2.826 123.264 120.570 -0.220 0.000 2.325 212 I HA -0.076 4.050 4.170 -0.074 0.000 0.291 212 I C -0.168 175.907 176.117 -0.071 0.000 1.019 212 I CA -1.630 59.618 61.300 -0.087 0.000 1.302 212 I CB -0.918 37.079 38.000 -0.005 0.000 1.401 212 I HN 0.231 8.292 8.210 -0.249 0.000 0.485 213 L N 1.395 122.589 121.223 -0.047 0.000 2.640 213 L HA 0.474 4.909 4.340 -0.026 -0.111 0.230 213 L C -1.252 175.616 176.870 -0.002 0.000 1.123 213 L CA -0.740 54.085 54.840 -0.025 0.000 0.900 213 L CB 1.119 43.164 42.059 -0.023 0.000 1.146 213 L HN 0.873 8.967 8.230 -0.043 0.110 0.484 214 A N -4.675 118.147 122.820 0.003 0.000 2.567 214 A HA 0.112 4.546 4.320 0.008 -0.109 0.301 214 A C -2.902 174.690 177.584 0.014 0.000 0.940 214 A CA 0.135 52.179 52.037 0.012 0.000 0.637 214 A CB 1.524 20.537 19.000 0.022 0.000 1.332 214 A HN -0.916 7.174 8.150 -0.001 0.059 0.427 215 V N 0.416 120.330 119.914 -0.001 0.000 2.482 215 V HA 0.769 5.016 4.120 -0.019 -0.139 0.295 215 V C 0.281 176.322 176.094 -0.089 0.000 1.026 215 V CA -2.516 59.764 62.300 -0.033 0.000 0.856 215 V CB 1.353 33.157 31.823 -0.030 0.000 1.001 215 V HN 0.638 8.719 8.190 -0.003 0.108 0.424 216 N N 8.025 126.611 118.700 -0.189 0.000 3.348 216 N HA -0.438 3.909 4.740 -0.656 0.000 0.192 216 N C -0.226 175.279 175.510 -0.009 0.000 0.298 216 N CA 3.623 56.471 53.050 -0.336 0.000 2.113 216 N CB -0.946 37.289 38.487 -0.420 0.000 1.347 216 N HN 1.046 9.240 8.380 -0.143 0.101 0.389 217 S N 0.002 115.693 115.700 -0.014 0.000 2.993 217 S HA 0.123 4.620 4.470 0.046 0.000 0.257 217 S C -1.117 173.490 174.600 0.013 0.000 0.997 217 S CA -0.311 57.905 58.200 0.027 0.000 1.191 217 S CB 1.458 64.683 63.200 0.041 0.000 1.143 217 S HN 0.032 8.303 8.310 -0.048 0.010 0.655 218 V N 2.308 122.219 119.914 -0.004 0.000 2.547 218 V HA 0.241 4.361 4.120 -0.001 0.000 0.299 218 V C -2.040 174.052 176.094 -0.002 0.000 1.040 218 V CA -2.491 59.805 62.300 -0.007 0.000 0.913 218 V CB 2.970 34.780 31.823 -0.021 0.000 0.992 218 V HN 0.260 8.317 8.190 -0.019 0.122 0.449 219 G N 6.433 115.234 108.800 0.001 0.000 2.741 219 G HA2 0.315 4.279 3.960 0.007 0.000 0.336 219 G HA3 0.315 4.278 3.960 0.006 0.000 0.336 219 G C -0.734 174.167 174.900 0.002 0.000 1.022 219 G CA -0.693 44.409 45.100 0.004 0.000 1.193 219 G HN 0.225 8.515 8.290 0.000 0.000 0.455 220 L N -0.432 120.792 121.223 0.002 0.000 3.036 220 L HA 0.379 4.718 4.340 -0.003 0.000 0.237 220 L C -0.969 175.911 176.870 0.016 0.000 1.319 220 L CA -0.752 54.089 54.840 0.001 0.000 1.112 220 L CB -0.258 41.797 42.059 -0.007 0.000 1.480 220 L HN -0.715 7.516 8.230 0.002 0.000 0.506 221 E N -3.169 117.042 120.200 0.019 0.000 2.968 221 E HA 0.065 4.442 4.350 0.043 0.000 0.202 221 E C -1.242 175.381 176.600 0.038 0.000 0.979 221 E CA -1.320 55.099 56.400 0.031 0.000 1.192 221 E CB 0.191 29.902 29.700 0.018 0.000 1.059 221 E HN -0.227 8.044 8.360 0.015 0.097 0.470 222 D N -4.535 115.884 120.400 0.033 0.000 2.881 222 D HA 0.120 4.784 4.640 0.040 0.000 0.325 222 D C -1.319 174.997 176.300 0.027 0.000 1.621 222 D CA -0.227 53.792 54.000 0.031 0.000 0.785 222 D CB 0.519 41.333 40.800 0.024 0.000 1.233 222 D HN -0.318 8.068 8.370 0.026 0.000 0.447 223 V N -1.914 118.017 119.914 0.030 0.000 3.232 223 V HA 0.233 4.366 4.120 0.022 0.000 0.303 223 V C -1.553 174.562 176.094 0.035 0.000 1.311 223 V CA -1.725 60.589 62.300 0.023 0.000 1.061 223 V CB 3.128 34.955 31.823 0.007 0.000 1.085 223 V HN -0.687 7.525 8.190 0.038 0.000 0.447 224 M N 0.730 120.350 119.600 0.033 0.000 2.131 224 M HA 0.013 4.680 4.480 0.073 -0.143 0.283 224 M C 1.156 177.493 176.300 0.062 0.000 1.225 224 M CA 0.933 56.267 55.300 0.056 0.000 1.153 224 M CB 0.262 32.892 32.600 0.049 0.000 1.380 224 M HN 0.162 8.465 8.290 0.022 0.000 0.458 225 H N 1.266 120.336 119.070 -0.001 0.000 2.387 225 H HA -0.378 4.166 4.556 -0.020 0.000 0.299 225 H C 1.859 177.167 175.328 -0.034 0.000 1.099 225 H CA 4.605 60.641 56.048 -0.020 0.000 1.315 225 H CB 0.248 29.995 29.762 -0.024 0.000 1.380 225 H HN 0.707 9.105 8.280 0.196 0.000 0.513 226 E N -1.289 118.840 120.200 -0.119 0.000 2.028 226 E HA -0.396 3.783 4.350 -0.285 0.000 0.191 226 E C 1.873 178.378 176.600 -0.158 0.000 0.988 226 E CA 3.565 59.864 56.400 -0.169 0.000 0.799 226 E CB -0.928 28.744 29.700 -0.047 0.000 0.755 226 E HN 0.226 8.591 8.360 0.035 0.017 0.447 227 D N -1.481 118.865 120.400 -0.091 0.000 2.144 227 D HA -0.196 4.400 4.640 -0.073 0.000 0.199 227 D C 1.752 177.997 176.300 -0.092 0.000 0.984 227 D CA 3.187 57.143 54.000 -0.073 0.000 0.834 227 D CB -0.291 40.486 40.800 -0.039 0.000 0.955 227 D HN -0.139 8.197 8.370 -0.057 0.000 0.465 228 A N -0.670 122.086 122.820 -0.106 0.000 1.933 228 A HA -0.225 4.057 4.320 -0.063 0.000 0.218 228 A C 2.090 179.584 177.584 -0.150 0.000 1.175 228 A CA 3.170 55.146 52.037 -0.102 0.000 0.628 228 A CB -0.642 18.312 19.000 -0.077 0.000 0.814 228 A HN -0.366 7.707 8.150 -0.103 0.016 0.444 229 V N -1.211 118.555 119.914 -0.246 0.000 2.332 229 V HA -0.495 3.477 4.120 -0.247 0.000 0.248 229 V C 1.908 177.907 176.094 -0.158 0.000 1.055 229 V CA 2.775 64.927 62.300 -0.247 0.000 1.038 229 V CB -1.449 30.184 31.823 -0.317 0.000 0.651 229 V HN -0.425 7.475 8.190 -0.306 0.106 0.450 230 A N -0.565 122.174 122.820 -0.134 0.000 1.972 230 A HA -0.370 3.887 4.320 -0.104 0.000 0.219 230 A C 1.451 178.978 177.584 -0.096 0.000 1.169 230 A CA 3.004 54.979 52.037 -0.104 0.000 0.635 230 A CB -1.077 17.872 19.000 -0.085 0.000 0.810 230 A HN -0.401 7.565 8.150 -0.143 0.097 0.446 231 A N -1.333 121.435 122.820 -0.086 0.000 1.902 231 A HA -0.240 4.039 4.320 -0.069 0.000 0.217 231 A C 1.875 179.415 177.584 -0.074 0.000 1.181 231 A CA 2.744 54.739 52.037 -0.070 0.000 0.623 231 A CB -0.630 18.340 19.000 -0.049 0.000 0.818 231 A HN -0.442 7.517 8.150 -0.092 0.136 0.443 232 L N -3.153 118.028 121.223 -0.070 0.000 2.044 232 L HA -0.349 3.977 4.340 -0.024 0.000 0.205 232 L C 2.185 179.010 176.870 -0.076 0.000 1.075 232 L CA 2.963 57.776 54.840 -0.046 0.000 0.747 232 L CB -0.238 41.806 42.059 -0.026 0.000 0.903 232 L HN -0.533 7.559 8.230 -0.083 0.087 0.435 233 K N -2.417 117.925 120.400 -0.097 0.000 2.147 233 K HA -0.340 3.926 4.320 -0.090 0.000 0.205 233 K C 1.753 178.262 176.600 -0.153 0.000 1.049 233 K CA 3.363 59.586 56.287 -0.107 0.000 0.936 233 K CB -0.304 32.135 32.500 -0.101 0.000 0.722 233 K HN 0.209 8.398 8.250 -0.103 0.000 0.446 234 N N -2.941 115.660 118.700 -0.165 0.000 2.364 234 N HA -0.082 4.522 4.740 -0.226 0.000 0.183 234 N C 0.626 175.890 175.510 -0.411 0.000 1.022 234 N CA 1.448 54.359 53.050 -0.230 0.000 0.883 234 N CB 0.100 38.490 38.487 -0.163 0.000 0.965 234 N HN -0.347 7.933 8.380 -0.134 0.020 0.438 235 T N -0.990 113.368 114.554 -0.327 0.000 2.887 235 T HA -0.090 4.012 4.350 -0.414 0.000 0.371 235 T C -0.499 173.842 174.700 -0.598 0.000 1.126 235 T CA -0.292 61.584 62.100 -0.373 0.000 1.043 235 T CB 0.365 69.165 68.868 -0.113 0.000 1.362 235 T HN -0.516 7.431 8.240 -0.206 0.169 0.525 236 Y N -3.747 116.528 120.300 -0.042 0.000 3.257 236 Y HA 0.082 4.623 4.550 -0.015 0.000 0.292 236 Y C 0.923 176.817 175.900 -0.009 0.000 1.790 236 Y CA -1.269 56.819 58.100 -0.021 0.000 1.007 236 Y CB 0.368 38.817 38.460 -0.017 0.000 1.436 236 Y HN -0.799 7.599 8.280 0.197 0.000 0.592 237 D N -0.523 119.997 120.400 0.199 0.000 2.286 237 D HA -0.269 4.423 4.640 0.087 0.000 0.197 237 D C 0.246 176.603 176.300 0.094 0.000 1.015 237 D CA 3.599 57.665 54.000 0.110 0.000 0.871 237 D CB -0.136 40.716 40.800 0.087 0.000 1.044 237 D HN -0.067 8.455 8.370 0.253 0.000 0.459 238 V N -1.533 118.441 119.914 0.100 0.000 2.370 238 V HA 0.401 4.812 4.120 0.080 -0.243 0.279 238 V C -0.536 175.612 176.094 0.089 0.000 1.029 238 V CA -0.994 61.364 62.300 0.097 0.000 0.870 238 V CB 1.142 33.031 31.823 0.110 0.000 0.984 238 V HN -0.388 7.864 8.190 0.104 0.000 0.451 239 V N 9.036 128.976 119.914 0.043 0.000 2.409 239 V HA 0.307 4.395 4.120 -0.231 -0.106 0.291 239 V C -1.882 174.181 176.094 -0.052 0.000 1.020 239 V CA -2.845 59.404 62.300 -0.085 0.000 0.848 239 V CB 2.875 34.662 31.823 -0.060 0.000 0.990 239 V HN 0.966 9.077 8.190 0.052 0.110 0.430 240 Y N 6.083 126.398 120.300 0.025 0.000 2.308 240 Y HA 0.672 5.362 4.550 -0.016 -0.150 0.329 240 Y C -1.465 174.434 175.900 -0.001 0.000 1.111 240 Y CA -3.482 54.618 58.100 0.000 0.000 1.179 240 Y CB 0.665 39.124 38.460 -0.002 0.000 1.201 240 Y HN 0.753 8.739 8.280 -1.041 -0.330 0.483 241 L N 0.059 121.343 121.223 0.102 0.000 2.334 241 L HA 0.687 5.185 4.340 0.039 -0.135 0.273 241 L C -0.226 176.677 176.870 0.056 0.000 1.013 241 L CA -1.519 53.349 54.840 0.046 0.000 0.816 241 L CB 2.533 44.589 42.059 -0.004 0.000 1.278 241 L HN 1.014 9.168 8.230 0.097 0.134 0.431 242 K N 2.635 123.060 120.400 0.042 0.000 2.293 242 K HA 0.538 5.039 4.320 0.030 -0.163 0.267 242 K C -1.538 175.058 176.600 -0.006 0.000 1.010 242 K CA -0.495 55.808 56.287 0.027 0.000 0.875 242 K CB 1.816 34.340 32.500 0.039 0.000 1.106 242 K HN 0.936 9.090 8.250 0.035 0.117 0.450 243 V N 4.945 124.847 119.914 -0.019 0.000 2.823 243 V HA 0.564 4.741 4.120 -0.057 -0.091 0.312 243 V C -2.182 173.892 176.094 -0.034 0.000 1.072 243 V CA -2.325 59.950 62.300 -0.043 0.000 0.937 243 V CB 4.455 36.243 31.823 -0.058 0.000 1.013 243 V HN 0.654 8.837 8.190 -0.011 0.000 0.430 244 A N 4.312 127.107 122.820 -0.041 0.000 2.356 244 A HA 0.794 5.263 4.320 -0.017 -0.159 0.310 244 A C -1.471 176.100 177.584 -0.022 0.000 1.075 244 A CA -1.873 50.149 52.037 -0.024 0.000 0.746 244 A CB 2.749 21.740 19.000 -0.016 0.000 1.221 244 A HN 0.200 8.313 8.150 -0.062 0.000 0.443 245 K N 2.841 123.236 120.400 -0.009 0.000 2.227 245 K HA 0.470 4.791 4.320 0.001 0.000 0.280 245 K C -1.777 174.830 176.600 0.011 0.000 1.041 245 K CA -4.005 52.283 56.287 0.002 0.000 0.905 245 K CB -0.033 32.469 32.500 0.004 0.000 1.068 245 K HN -0.278 7.968 8.250 -0.008 0.000 0.470 246 P HA 0.088 4.520 4.420 0.021 0.000 0.280 246 P C -0.678 176.636 177.300 0.023 0.000 1.300 246 P CA -0.386 62.729 63.100 0.025 0.000 0.785 246 P CB 0.430 32.154 31.700 0.039 0.000 0.874 247 S N 3.988 119.698 115.700 0.017 0.000 2.438 247 S HA 0.039 4.519 4.470 0.016 0.000 0.293 247 S C -0.357 174.252 174.600 0.015 0.000 1.141 247 S CA -0.073 58.136 58.200 0.015 0.000 1.080 247 S CB 1.256 64.463 63.200 0.011 0.000 0.978 247 S HN 0.104 8.423 8.310 0.015 0.000 0.479 248 N N 6.004 124.713 118.700 0.015 0.000 2.739 248 N HA -0.075 4.674 4.740 0.014 0.000 0.266 248 N C -0.831 174.686 175.510 0.011 0.000 1.168 248 N CA -0.126 52.933 53.050 0.014 0.000 1.055 248 N CB -0.317 38.178 38.487 0.014 0.000 1.393 248 N HN 0.463 8.852 8.380 0.016 0.000 0.514 249 A N 0.000 122.826 122.820 0.010 0.000 2.254 249 A HA 0.000 4.325 4.320 0.008 0.000 0.244 249 A CA 0.000 52.042 52.037 0.008 0.000 0.836 249 A CB 0.000 19.005 19.000 0.007 0.000 0.831 249 A HN 0.000 8.127 8.150 0.011 0.030 0.486