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 1zok_1_A DATA FIRST_RESID 221 DATA SEQUENCE EYEEITLERG NSGLGFSIAG GTDNPHIGDD SSIFITKIIT GGAAAQDGRL DATA SEQUENCE RVNDCILRVN EADVRDVTHS KAVEALKEAG SIVRLYVKRR KAF 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 221 E HA 0.000 4.153 4.350 -0.329 0.000 0.291 221 E C 0.000 176.580 176.600 -0.033 0.000 1.382 221 E CA 0.000 56.310 56.400 -0.149 0.000 0.976 221 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 222 Y N 0.732 121.082 120.300 0.083 0.000 2.462 222 Y HA 1.051 5.862 4.550 0.129 -0.184 0.346 222 Y C -1.533 174.455 175.900 0.146 0.000 0.976 222 Y CA -3.049 55.144 58.100 0.155 0.000 1.044 222 Y CB 2.767 41.370 38.460 0.237 0.000 1.230 222 Y HN -0.029 7.764 8.280 -0.812 0.000 0.455 223 E N 2.784 123.157 120.200 0.288 0.000 2.281 223 E HA 0.355 4.764 4.350 0.098 0.000 0.266 223 E C -1.484 175.047 176.600 -0.116 0.000 0.893 223 E CA -0.864 55.581 56.400 0.075 0.000 0.798 223 E CB 3.419 33.127 29.700 0.014 0.000 1.245 223 E HN 0.226 8.758 8.360 0.288 0.000 0.410 224 E N 7.266 127.222 120.200 -0.407 0.000 2.283 224 E HA 0.371 4.611 4.350 -0.536 -0.212 0.278 224 E C -0.894 175.540 176.600 -0.277 0.000 1.027 224 E CA -0.746 55.300 56.400 -0.590 0.000 0.843 224 E CB 1.490 30.556 29.700 -1.057 0.000 1.062 224 E HN 0.267 8.409 8.360 -0.364 0.000 0.401 225 I N 5.643 126.090 120.570 -0.205 0.000 2.411 225 I HA 0.345 4.446 4.170 -0.116 0.000 0.284 225 I C -2.032 174.021 176.117 -0.107 0.000 1.012 225 I CA -0.818 60.404 61.300 -0.131 0.000 1.119 225 I CB 2.741 40.673 38.000 -0.113 0.000 1.261 225 I HN 0.854 8.936 8.210 -0.215 0.000 0.448 226 T N 11.575 126.080 114.554 -0.083 0.000 2.910 226 T HA 0.299 4.823 4.350 -0.050 -0.204 0.323 226 T C -0.935 173.746 174.700 -0.031 0.000 1.091 226 T CA 0.318 62.386 62.100 -0.053 0.000 0.960 226 T CB -0.105 68.736 68.868 -0.046 0.000 1.024 226 T HN 0.356 8.547 8.240 -0.081 0.000 0.509 227 L N 6.084 127.295 121.223 -0.020 0.000 2.332 227 L HA 0.536 5.064 4.340 -0.002 -0.189 0.269 227 L C -0.949 175.935 176.870 0.022 0.000 1.016 227 L CA -2.014 52.827 54.840 0.002 0.000 0.809 227 L CB 3.318 45.382 42.059 0.008 0.000 1.280 227 L HN 0.664 8.880 8.230 -0.024 0.000 0.447 228 E N 0.761 120.978 120.200 0.029 0.000 2.345 228 E HA 0.036 4.401 4.350 0.025 0.000 0.259 228 E C -1.457 175.172 176.600 0.047 0.000 1.117 228 E CA -0.773 55.646 56.400 0.031 0.000 0.913 228 E CB 1.077 30.791 29.700 0.023 0.000 1.057 228 E HN 0.181 8.557 8.360 0.026 0.000 0.432 229 R N 0.726 121.248 120.500 0.037 0.000 2.801 229 R HA -0.100 4.270 4.340 0.050 0.000 0.273 229 R C 0.033 176.350 176.300 0.029 0.000 1.080 229 R CA 0.771 56.892 56.100 0.036 0.000 1.197 229 R CB 0.759 31.072 30.300 0.022 0.000 1.109 229 R HN 0.198 8.484 8.270 0.027 0.000 0.535 230 G N -0.347 108.464 108.800 0.018 0.000 3.157 230 G HA2 0.018 3.986 3.960 0.012 0.000 0.206 230 G HA3 0.018 3.976 3.960 -0.005 0.000 0.206 230 G C -1.568 173.329 174.900 -0.005 0.000 1.903 230 G CA 0.263 45.366 45.100 0.005 0.000 0.771 230 G HN 0.279 8.578 8.290 0.014 0.000 0.750 231 N N -4.355 114.335 118.700 -0.017 0.000 2.482 231 N HA -0.078 4.653 4.740 -0.015 0.000 0.323 231 N C -0.626 174.868 175.510 -0.027 0.000 0.737 231 N CA 0.315 53.354 53.050 -0.018 0.000 0.805 231 N CB 0.928 39.408 38.487 -0.012 0.000 2.448 231 N HN 0.148 8.512 8.380 -0.027 0.000 1.180 232 S N -1.401 114.278 115.700 -0.036 0.000 2.885 232 S HA 0.128 4.569 4.470 -0.048 0.000 0.238 232 S C -0.755 173.809 174.600 -0.060 0.000 0.766 232 S CA -0.225 57.948 58.200 -0.044 0.000 1.089 232 S CB 0.993 64.173 63.200 -0.033 0.000 1.396 232 S HN -0.173 8.116 8.310 -0.034 0.000 0.509 233 G N 1.784 110.539 108.800 -0.076 0.000 2.299 233 G HA2 -0.115 3.753 3.960 -0.153 0.000 0.219 233 G HA3 -0.115 3.794 3.960 -0.085 0.000 0.219 233 G C -0.761 174.081 174.900 -0.095 0.000 2.786 233 G CA -0.029 45.007 45.100 -0.105 0.000 1.025 233 G HN -0.587 7.662 8.290 -0.069 0.000 0.582 234 L N 1.642 122.785 121.223 -0.133 0.000 2.089 234 L HA -0.392 3.948 4.340 0.000 0.000 0.213 234 L C 0.639 177.514 176.870 0.008 0.000 1.079 234 L CA 2.163 56.975 54.840 -0.047 0.000 0.758 234 L CB -0.060 41.985 42.059 -0.022 0.000 0.891 234 L HN 0.467 8.582 8.230 -0.191 0.000 0.433 235 G N -6.594 102.172 108.800 -0.057 0.000 2.813 235 G HA2 -0.239 3.722 3.960 0.003 0.000 0.194 235 G HA3 -0.239 3.773 3.960 0.087 0.000 0.194 235 G C -1.522 173.425 174.900 0.077 0.000 1.010 235 G CA -0.074 45.044 45.100 0.030 0.000 0.771 235 G HN -0.159 7.999 8.290 -0.197 0.013 0.485 236 F N -1.507 118.449 119.950 0.011 0.000 2.458 236 F HA 0.605 5.300 4.527 0.020 -0.155 0.330 236 F C -2.101 173.710 175.800 0.018 0.000 1.082 236 F CA -2.851 55.160 58.000 0.017 0.000 0.995 236 F CB 2.813 41.825 39.000 0.020 0.000 1.170 236 F HN -0.676 7.556 8.300 -0.114 0.000 0.478 237 S N 1.310 117.086 115.700 0.127 0.000 2.621 237 S HA 0.435 4.827 4.470 -0.129 0.000 0.302 237 S C -1.392 173.323 174.600 0.191 0.000 1.093 237 S CA -2.169 56.054 58.200 0.040 0.000 1.017 237 S CB 1.841 65.065 63.200 0.040 0.000 1.077 237 S HN 1.001 9.331 8.310 0.229 0.117 0.517 238 I N -4.517 116.126 120.570 0.121 0.000 2.865 238 I HA 0.249 4.555 4.170 0.226 0.000 0.302 238 I C -2.381 173.815 176.117 0.131 0.000 1.140 238 I CA -1.675 59.726 61.300 0.168 0.000 1.021 238 I CB 4.136 42.238 38.000 0.171 0.000 1.233 238 I HN -0.008 8.220 8.210 0.030 0.000 0.427 239 A N 0.637 123.537 122.820 0.134 0.000 2.365 239 A HA 0.542 4.986 4.320 0.207 0.000 0.318 239 A C -1.968 175.468 177.584 -0.246 0.000 1.091 239 A CA -1.851 50.231 52.037 0.074 0.000 0.763 239 A CB 3.267 22.404 19.000 0.229 0.000 1.248 239 A HN 0.736 8.880 8.150 0.164 0.104 0.442 240 G N -0.698 108.005 108.800 -0.161 0.000 2.677 240 G HA2 0.127 3.731 3.960 -0.592 0.000 0.291 240 G HA3 0.127 4.058 3.960 -0.047 0.000 0.291 240 G C -2.194 172.329 174.900 -0.628 0.000 1.435 240 G CA -0.425 44.465 45.100 -0.350 0.000 0.826 240 G HN -0.444 7.893 8.290 0.077 0.000 0.491 241 G N -0.268 108.233 108.800 -0.498 0.000 4.193 241 G HA2 0.138 3.670 3.960 -0.713 0.000 0.265 241 G HA3 0.138 3.618 3.960 -0.800 0.000 0.265 241 G C -0.656 173.982 174.900 -0.437 0.000 3.257 241 G CA 0.334 45.054 45.100 -0.634 0.000 0.596 241 G HN 0.145 8.211 8.290 -0.373 0.000 0.281 242 T N -3.714 110.675 114.554 -0.275 0.000 2.866 242 T HA -0.033 4.236 4.350 -0.135 0.000 0.250 242 T C -0.375 174.239 174.700 -0.143 0.000 1.033 242 T CA 0.455 62.460 62.100 -0.159 0.000 1.145 242 T CB 1.151 69.964 68.868 -0.091 0.000 0.866 242 T HN -0.444 7.647 8.240 -0.248 0.000 0.434 243 D N -4.110 116.207 120.400 -0.138 0.000 2.583 243 D HA 0.014 4.596 4.640 -0.097 0.000 0.282 243 D C -0.806 175.443 176.300 -0.086 0.000 1.485 243 D CA 0.671 54.614 54.000 -0.095 0.000 0.834 243 D CB 0.264 41.034 40.800 -0.050 0.000 1.258 243 D HN -0.400 7.887 8.370 -0.139 0.000 0.470 244 N N -0.241 118.387 118.700 -0.120 0.000 2.414 244 N HA 0.193 4.916 4.740 -0.028 0.000 0.189 244 N C -0.252 175.207 175.510 -0.084 0.000 1.039 244 N CA 1.244 54.256 53.050 -0.062 0.000 0.889 244 N CB -0.613 37.885 38.487 0.019 0.000 1.085 244 N HN 0.446 8.717 8.380 -0.182 0.000 0.442 245 P HA 0.071 4.481 4.420 -0.017 0.000 0.220 245 P C -1.529 175.765 177.300 -0.009 0.000 1.154 245 P CA 1.623 64.654 63.100 -0.115 0.000 0.830 245 P CB 0.445 32.014 31.700 -0.219 0.000 0.803 246 H N -4.584 114.446 119.070 -0.067 0.000 3.094 246 H HA 0.096 4.635 4.556 -0.028 0.000 0.346 246 H C -2.231 173.074 175.328 -0.038 0.000 1.238 246 H CA -1.516 54.508 56.048 -0.041 0.000 1.209 246 H CB 1.401 31.143 29.762 -0.035 0.000 1.911 246 H HN -0.668 7.264 8.280 -0.579 0.000 0.540 247 I N 0.239 120.861 120.570 0.087 0.000 3.003 247 I HA -0.275 3.890 4.170 -0.008 0.000 0.294 247 I C 0.596 176.757 176.117 0.073 0.000 1.237 247 I CA 0.944 62.268 61.300 0.041 0.000 1.417 247 I CB 0.178 38.204 38.000 0.043 0.000 1.340 247 I HN 0.085 8.362 8.210 0.113 0.000 0.594 248 G N 4.847 113.662 108.800 0.025 0.000 2.556 248 G HA2 0.035 4.034 3.960 0.065 0.000 0.294 248 G HA3 0.035 4.017 3.960 0.037 0.000 0.294 248 G C -1.780 173.129 174.900 0.015 0.000 1.516 248 G CA -0.092 45.032 45.100 0.039 0.000 0.824 248 G HN -0.304 7.987 8.290 0.002 0.000 0.535 249 D N 0.084 120.499 120.400 0.025 0.000 2.201 249 D HA -0.126 4.521 4.640 0.010 0.000 0.209 249 D C -0.104 176.204 176.300 0.014 0.000 0.961 249 D CA 1.142 55.152 54.000 0.017 0.000 0.861 249 D CB 0.488 41.301 40.800 0.021 0.000 0.997 249 D HN 0.076 8.468 8.370 0.038 0.000 0.486 250 D N -0.696 119.719 120.400 0.024 0.000 2.352 250 D HA 0.048 4.701 4.640 0.022 0.000 0.245 250 D C 0.571 176.872 176.300 0.002 0.000 1.224 250 D CA 0.359 54.374 54.000 0.025 0.000 0.879 250 D CB 0.548 41.379 40.800 0.052 0.000 1.057 250 D HN -0.383 8.008 8.370 0.035 0.000 0.491 251 S N 4.171 119.867 115.700 -0.007 0.000 2.446 251 S HA -0.111 4.330 4.470 -0.049 0.000 0.225 251 S C -0.007 174.574 174.600 -0.031 0.000 1.016 251 S CA 0.729 58.913 58.200 -0.028 0.000 0.943 251 S CB 0.343 63.531 63.200 -0.019 0.000 0.786 251 S HN 0.263 8.574 8.310 0.001 0.000 0.508 252 S N 2.313 118.010 115.700 -0.004 0.000 2.670 252 S HA -0.226 4.247 4.470 0.004 0.000 0.308 252 S C -0.312 174.273 174.600 -0.025 0.000 1.232 252 S CA 1.001 59.206 58.200 0.007 0.000 1.126 252 S CB 0.194 63.420 63.200 0.043 0.000 0.897 252 S HN -0.427 7.862 8.310 0.009 0.027 0.508 253 I N 4.429 124.958 120.570 -0.069 0.000 2.612 253 I HA 0.067 3.995 4.170 -0.404 0.000 0.295 253 I C -2.094 173.963 176.117 -0.100 0.000 1.011 253 I CA -0.425 60.748 61.300 -0.213 0.000 1.326 253 I CB 1.716 39.618 38.000 -0.163 0.000 1.427 253 I HN -0.069 8.119 8.210 -0.035 0.000 0.537 254 F N -0.070 119.922 119.950 0.069 0.000 2.575 254 F HA 0.516 5.191 4.527 0.061 -0.112 0.330 254 F C -1.611 174.241 175.800 0.086 0.000 1.056 254 F CA -3.876 54.164 58.000 0.068 0.000 0.964 254 F CB 1.808 40.841 39.000 0.055 0.000 1.258 254 F HN -0.350 7.221 8.300 -1.215 0.000 0.484 255 I N -0.969 119.826 120.570 0.376 0.000 2.581 255 I HA -0.084 4.248 4.170 0.270 0.000 0.288 255 I C 0.070 176.374 176.117 0.312 0.000 1.047 255 I CA 0.631 62.103 61.300 0.287 0.000 1.374 255 I CB 0.586 38.696 38.000 0.183 0.000 1.423 255 I HN 0.105 8.388 8.210 0.329 0.124 0.549 256 T N 6.215 120.923 114.554 0.257 0.000 3.085 256 T HA 0.150 4.621 4.350 0.201 0.000 0.241 256 T C -0.976 173.806 174.700 0.138 0.000 0.988 256 T CA -0.534 61.689 62.100 0.205 0.000 1.117 256 T CB 1.195 70.188 68.868 0.208 0.000 0.978 256 T HN 0.028 8.415 8.240 0.245 0.000 0.454 257 K N -2.801 117.686 120.400 0.146 0.000 2.587 257 K HA 0.187 4.566 4.320 0.099 0.000 0.276 257 K C -2.658 174.030 176.600 0.148 0.000 0.956 257 K CA -0.579 55.779 56.287 0.117 0.000 0.857 257 K CB 1.745 34.297 32.500 0.087 0.000 1.431 257 K HN -0.829 7.526 8.250 0.175 0.000 0.420 258 I N 1.731 122.376 120.570 0.126 0.000 2.337 258 I HA 0.356 4.668 4.170 0.236 0.000 0.285 258 I C -1.234 174.945 176.117 0.104 0.000 1.041 258 I CA -1.529 59.862 61.300 0.152 0.000 1.199 258 I CB 0.640 38.709 38.000 0.114 0.000 1.370 258 I HN 0.443 8.709 8.210 0.094 0.000 0.470 259 I N 10.514 131.143 120.570 0.098 0.000 2.379 259 I HA -0.052 4.149 4.170 0.052 0.000 0.290 259 I C -0.681 175.469 176.117 0.056 0.000 1.063 259 I CA -0.518 60.818 61.300 0.060 0.000 1.351 259 I CB 0.114 38.137 38.000 0.038 0.000 1.410 259 I HN 0.246 8.525 8.210 0.116 0.000 0.505 260 T N 8.164 122.744 114.554 0.045 0.000 2.930 260 T HA 0.040 4.418 4.350 0.046 0.000 0.306 260 T C 0.702 175.420 174.700 0.029 0.000 1.045 260 T CA 0.880 63.003 62.100 0.038 0.000 1.134 260 T CB 0.521 69.407 68.868 0.030 0.000 0.961 260 T HN 0.031 8.295 8.240 0.041 0.000 0.545 261 G N 3.033 111.850 108.800 0.028 0.000 2.189 261 G HA2 -0.114 3.856 3.960 0.017 0.000 0.113 261 G HA3 -0.114 3.855 3.960 0.016 0.000 0.113 261 G C -1.307 173.604 174.900 0.019 0.000 1.038 261 G CA -0.283 44.829 45.100 0.020 0.000 0.704 261 G HN 0.146 8.456 8.290 0.033 0.000 0.490 262 G N -2.882 105.935 108.800 0.029 0.000 2.682 262 G HA2 0.085 4.055 3.960 0.018 0.000 0.290 262 G HA3 0.085 4.225 3.960 0.029 -0.162 0.290 262 G C -1.490 173.435 174.900 0.041 0.000 1.425 262 G CA -0.224 44.893 45.100 0.029 0.000 0.807 262 G HN -0.671 7.641 8.290 0.036 0.000 0.482 263 A N 0.516 123.360 122.820 0.041 0.000 1.948 263 A HA -0.362 3.979 4.320 0.034 0.000 0.220 263 A C 1.204 178.828 177.584 0.067 0.000 1.177 263 A CA 3.107 55.171 52.037 0.046 0.000 0.636 263 A CB -0.024 19.002 19.000 0.043 0.000 0.815 263 A HN 0.756 8.925 8.150 0.031 0.000 0.449 264 A N -1.942 120.945 122.820 0.112 0.000 1.858 264 A HA -0.392 4.000 4.320 0.119 0.000 0.216 264 A C 1.506 179.142 177.584 0.088 0.000 1.190 264 A CA 3.166 55.290 52.037 0.146 0.000 0.617 264 A CB -0.605 18.597 19.000 0.336 0.000 0.827 264 A HN 0.163 8.257 8.150 0.117 0.125 0.443 265 A N -2.717 120.154 122.820 0.085 0.000 1.969 265 A HA -0.165 4.424 4.320 0.051 -0.239 0.218 265 A C 2.326 179.932 177.584 0.035 0.000 1.169 265 A CA 2.248 54.319 52.037 0.056 0.000 0.635 265 A CB -0.614 18.418 19.000 0.054 0.000 0.810 265 A HN 0.056 8.266 8.150 0.099 0.000 0.445 266 Q N -2.471 117.350 119.800 0.035 0.000 2.084 266 Q HA -0.303 4.049 4.340 0.020 0.000 0.202 266 Q C 1.923 177.934 176.000 0.018 0.000 0.978 266 Q CA 2.494 58.311 55.803 0.023 0.000 0.844 266 Q CB 0.097 28.848 28.738 0.022 0.000 0.898 266 Q HN 0.017 8.117 8.270 0.043 0.195 0.426 267 D N -3.800 116.612 120.400 0.020 0.000 2.271 267 D HA -0.081 4.564 4.640 0.007 0.000 0.206 267 D C 0.670 176.972 176.300 0.003 0.000 0.967 267 D CA 0.021 54.027 54.000 0.010 0.000 0.867 267 D CB 1.317 42.123 40.800 0.011 0.000 0.960 267 D HN -0.398 7.990 8.370 0.029 0.000 0.509 268 G N -0.901 107.903 108.800 0.007 0.000 2.060 268 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.060 268 G HA3 -0.139 3.812 3.960 -0.014 0.000 0.060 268 G C -2.147 172.750 174.900 -0.004 0.000 0.724 268 G CA 0.121 45.219 45.100 -0.003 0.000 1.129 268 G HN 0.003 8.118 8.290 0.018 0.186 0.374 269 R N -0.003 120.478 120.500 -0.032 0.000 2.080 269 R HA -0.310 3.964 4.340 -0.109 0.000 0.362 269 R C -1.153 175.129 176.300 -0.030 0.000 1.156 269 R CA -0.062 56.002 56.100 -0.059 0.000 0.964 269 R CB -0.638 29.642 30.300 -0.033 0.000 2.865 269 R HN 0.171 8.416 8.270 -0.042 0.000 0.490 270 L N 1.916 123.115 121.223 -0.040 0.000 2.479 270 L HA 0.097 4.434 4.340 -0.005 0.000 0.249 270 L C 0.024 176.890 176.870 -0.008 0.000 1.178 270 L CA -0.803 54.027 54.840 -0.017 0.000 0.811 270 L CB 1.067 43.116 42.059 -0.018 0.000 1.187 270 L HN -0.178 8.016 8.230 -0.060 0.000 0.480 271 R N 0.761 121.266 120.500 0.008 0.000 2.345 271 R HA -0.099 4.262 4.340 0.035 0.000 0.331 271 R C -1.405 174.906 176.300 0.019 0.000 1.067 271 R CA -0.119 55.994 56.100 0.022 0.000 0.962 271 R CB -1.809 28.504 30.300 0.023 0.000 0.987 271 R HN 0.156 8.430 8.270 0.008 0.000 0.451 272 V N 4.155 124.084 119.914 0.026 0.000 2.834 272 V HA 0.102 4.235 4.120 0.021 0.000 0.313 272 V C -1.031 175.096 176.094 0.055 0.000 1.060 272 V CA -1.173 61.145 62.300 0.030 0.000 0.989 272 V CB 1.607 33.440 31.823 0.016 0.000 1.041 272 V HN -0.261 7.951 8.190 0.035 0.000 0.459 273 N N -1.246 117.484 118.700 0.050 0.000 2.162 273 N HA 0.179 5.201 4.740 0.072 -0.238 0.232 273 N C -1.807 173.718 175.510 0.026 0.000 1.361 273 N CA -0.329 52.741 53.050 0.034 0.000 0.786 273 N CB 1.998 40.475 38.487 -0.017 0.000 1.290 273 N HN 0.209 8.615 8.380 0.043 0.000 0.505 274 D N -2.176 118.281 120.400 0.095 0.000 2.592 274 D HA 0.058 4.778 4.640 0.134 0.000 0.263 274 D C -0.383 176.037 176.300 0.200 0.000 1.132 274 D CA -0.761 53.318 54.000 0.132 0.000 0.996 274 D CB 2.853 43.697 40.800 0.073 0.000 1.442 274 D HN -0.436 7.991 8.370 0.095 0.000 0.486 275 C N 0.448 119.872 119.300 0.207 0.000 2.601 275 C HA 0.334 5.013 4.460 0.168 -0.118 0.409 275 C C 0.610 175.662 174.990 0.104 0.000 1.293 275 C CA -0.694 58.421 59.018 0.161 0.000 2.101 275 C CB 0.666 28.494 27.740 0.146 0.000 2.639 275 C HN 0.377 8.727 8.230 0.201 0.000 0.592 276 I N 1.119 121.739 120.570 0.083 0.000 2.720 276 I HA -0.083 4.127 4.170 0.067 0.000 0.287 276 I C 0.418 176.573 176.117 0.064 0.000 1.090 276 I CA -0.024 61.316 61.300 0.066 0.000 1.384 276 I CB 0.141 38.171 38.000 0.050 0.000 1.420 276 I HN 0.151 8.411 8.210 0.084 0.000 0.575 277 L N 2.868 124.132 121.223 0.069 0.000 2.095 277 L HA 0.000 4.364 4.340 0.040 0.000 0.204 277 L C -0.779 176.114 176.870 0.039 0.000 1.080 277 L CA 1.624 56.493 54.840 0.049 0.000 0.759 277 L CB 1.139 43.224 42.059 0.043 0.000 0.914 277 L HN 0.093 8.374 8.230 0.085 0.000 0.439 278 R N -7.630 112.909 120.500 0.064 0.000 2.663 278 R HA 0.173 4.535 4.340 0.037 0.000 0.267 278 R C -2.772 173.569 176.300 0.068 0.000 1.038 278 R CA -1.033 55.100 56.100 0.055 0.000 0.886 278 R CB 3.154 33.479 30.300 0.043 0.000 1.249 278 R HN -0.935 7.390 8.270 0.091 0.000 0.463 279 V N 0.779 120.724 119.914 0.051 0.000 2.525 279 V HA 0.482 4.771 4.120 0.048 -0.140 0.299 279 V C -0.881 175.237 176.094 0.041 0.000 1.034 279 V CA -1.783 60.545 62.300 0.047 0.000 0.863 279 V CB 3.461 35.312 31.823 0.046 0.000 0.999 279 V HN 0.795 8.886 8.190 0.041 0.123 0.423 280 N N 10.162 128.886 118.700 0.040 0.000 2.725 280 N HA -0.367 4.391 4.740 0.030 0.000 0.249 280 N C -0.546 174.985 175.510 0.035 0.000 1.103 280 N CA 1.403 54.473 53.050 0.033 0.000 0.707 280 N CB -0.426 38.078 38.487 0.028 0.000 1.043 280 N HN 1.049 9.453 8.380 0.039 0.000 0.553 281 E N -9.462 110.768 120.200 0.050 0.000 4.028 281 E HA -0.570 3.817 4.350 0.062 0.000 0.343 281 E C -2.104 174.510 176.600 0.023 0.000 0.700 281 E CA 1.801 58.228 56.400 0.044 0.000 1.288 281 E CB -0.080 29.640 29.700 0.033 0.000 1.677 281 E HN 0.364 8.743 8.360 0.065 0.020 0.424 282 A N -2.460 120.374 122.820 0.024 0.000 2.355 282 A HA 0.355 4.679 4.320 0.007 0.000 0.317 282 A C -2.223 175.371 177.584 0.017 0.000 1.094 282 A CA -1.243 50.803 52.037 0.014 0.000 0.764 282 A CB 2.111 21.119 19.000 0.013 0.000 1.230 282 A HN -0.403 7.545 8.150 0.031 0.220 0.448 283 D N 2.858 123.264 120.400 0.009 0.000 2.339 283 D HA -0.049 4.601 4.640 0.017 0.000 0.256 283 D C -0.049 176.259 176.300 0.013 0.000 1.214 283 D CA -0.011 53.995 54.000 0.011 0.000 0.877 283 D CB 0.315 41.116 40.800 0.002 0.000 1.111 283 D HN 0.336 8.708 8.370 0.003 0.000 0.478 284 V N 4.265 124.190 119.914 0.019 0.000 3.095 284 V HA 0.106 4.233 4.120 0.012 0.000 0.388 284 V C -0.940 175.162 176.094 0.013 0.000 1.286 284 V CA -1.220 61.090 62.300 0.017 0.000 1.406 284 V CB -0.159 31.679 31.823 0.024 0.000 1.363 284 V HN 0.270 8.475 8.190 0.024 0.000 0.532 285 R N -0.095 120.412 120.500 0.011 0.000 2.317 285 R HA -0.030 4.315 4.340 0.009 0.000 0.208 285 R C -0.682 175.619 176.300 0.002 0.000 0.914 285 R CA 0.575 56.679 56.100 0.008 0.000 1.060 285 R CB -0.417 29.890 30.300 0.011 0.000 1.015 285 R HN -0.593 7.665 8.270 0.010 0.018 0.498 286 D N -0.084 120.316 120.400 0.001 0.000 2.863 286 D HA 0.143 4.780 4.640 -0.004 0.000 0.323 286 D C -1.377 174.921 176.300 -0.004 0.000 1.286 286 D CA 0.058 54.057 54.000 -0.002 0.000 0.921 286 D CB -0.216 40.583 40.800 -0.001 0.000 1.024 286 D HN -0.116 8.163 8.370 0.003 0.093 0.505 287 V N -4.269 115.641 119.914 -0.006 0.000 3.165 287 V HA 0.566 4.683 4.120 -0.006 0.000 0.309 287 V C -2.723 173.365 176.094 -0.010 0.000 1.267 287 V CA -2.344 59.953 62.300 -0.006 0.000 1.067 287 V CB 3.039 34.861 31.823 -0.002 0.000 1.082 287 V HN -0.651 7.534 8.190 -0.008 0.000 0.451 288 T N -7.102 107.450 114.554 -0.004 0.000 2.960 288 T HA 0.408 4.747 4.350 -0.020 0.000 0.279 288 T C 0.834 175.562 174.700 0.047 0.000 1.171 288 T CA -2.726 59.375 62.100 0.002 0.000 0.952 288 T CB 2.008 70.877 68.868 0.003 0.000 2.127 288 T HN -0.435 7.804 8.240 -0.002 0.000 0.573 289 H N 0.424 119.445 119.070 -0.081 0.000 2.370 289 H HA -0.053 4.445 4.556 -0.097 0.000 0.304 289 H C 1.624 176.917 175.328 -0.059 0.000 1.055 289 H CA 2.851 58.849 56.048 -0.084 0.000 1.373 289 H CB 0.286 29.992 29.762 -0.093 0.000 1.423 289 H HN 0.381 8.723 8.280 0.104 0.000 0.533 290 S N -1.988 113.701 115.700 -0.018 0.000 2.489 290 S HA -0.163 4.218 4.470 -0.149 0.000 0.228 290 S C 1.481 176.048 174.600 -0.056 0.000 0.995 290 S CA 2.330 60.483 58.200 -0.077 0.000 0.934 290 S CB -0.137 63.037 63.200 -0.042 0.000 0.771 290 S HN -0.291 8.046 8.310 0.046 0.000 0.522 291 K N 0.881 121.265 120.400 -0.027 0.000 2.098 291 K HA -0.120 4.186 4.320 -0.022 0.000 0.203 291 K C 1.339 177.926 176.600 -0.021 0.000 1.051 291 K CA 2.665 58.940 56.287 -0.020 0.000 0.957 291 K CB 0.207 32.701 32.500 -0.009 0.000 0.738 291 K HN -0.662 7.541 8.250 -0.010 0.041 0.447 292 A N -0.276 122.533 122.820 -0.018 0.000 1.902 292 A HA -0.275 4.047 4.320 0.003 0.000 0.217 292 A C 2.008 179.577 177.584 -0.025 0.000 1.181 292 A CA 3.110 55.141 52.037 -0.010 0.000 0.623 292 A CB -0.681 18.321 19.000 0.005 0.000 0.818 292 A HN -0.655 7.488 8.150 -0.012 0.000 0.443 293 V N -3.106 116.763 119.914 -0.074 0.000 2.407 293 V HA -0.542 3.527 4.120 -0.086 0.000 0.248 293 V C 2.266 178.322 176.094 -0.062 0.000 1.055 293 V CA 4.215 66.458 62.300 -0.095 0.000 1.049 293 V CB -0.365 31.364 31.823 -0.157 0.000 0.662 293 V HN -0.649 7.480 8.190 -0.101 0.000 0.455 294 E N -1.358 118.813 120.200 -0.049 0.000 2.170 294 E HA -0.155 4.173 4.350 -0.037 0.000 0.191 294 E C 2.201 178.794 176.600 -0.012 0.000 0.981 294 E CA 2.149 58.529 56.400 -0.032 0.000 0.830 294 E CB -0.317 29.365 29.700 -0.031 0.000 0.775 294 E HN -0.746 7.478 8.360 -0.053 0.104 0.470 295 A N -0.690 122.127 122.820 -0.005 0.000 2.024 295 A HA -0.263 4.061 4.320 0.007 0.000 0.220 295 A C 0.952 178.551 177.584 0.025 0.000 1.164 295 A CA 3.057 55.100 52.037 0.010 0.000 0.643 295 A CB -0.408 18.600 19.000 0.013 0.000 0.806 295 A HN 0.546 8.487 8.150 -0.012 0.202 0.451 296 L N -6.205 115.039 121.223 0.035 0.000 2.185 296 L HA 0.014 4.398 4.340 0.073 0.000 0.198 296 L C 2.383 179.281 176.870 0.047 0.000 1.079 296 L CA 2.311 57.192 54.840 0.068 0.000 0.780 296 L CB -0.609 41.528 42.059 0.130 0.000 0.955 296 L HN -0.878 7.332 8.230 0.021 0.033 0.462 297 K N 0.058 120.465 120.400 0.012 0.000 2.044 297 K HA -0.326 3.991 4.320 -0.005 0.000 0.210 297 K C 2.400 179.000 176.600 0.001 0.000 1.049 297 K CA 2.825 59.107 56.287 -0.008 0.000 0.927 297 K CB -0.586 31.891 32.500 -0.038 0.000 0.713 297 K HN -0.547 7.702 8.250 -0.001 0.000 0.443 298 E N -3.083 117.117 120.200 0.000 0.000 2.494 298 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 298 E C 0.305 176.911 176.600 0.009 0.000 1.074 298 E CA 0.151 56.552 56.400 0.001 0.000 0.867 298 E CB -0.076 29.622 29.700 -0.004 0.000 0.924 298 E HN 0.142 8.369 8.360 -0.003 0.131 0.502 299 A N -1.647 121.184 122.820 0.019 0.000 2.019 299 A HA -0.130 4.202 4.320 0.020 0.000 0.219 299 A C 0.002 177.598 177.584 0.020 0.000 1.164 299 A CA 1.290 53.341 52.037 0.024 0.000 0.644 299 A CB 0.549 19.572 19.000 0.038 0.000 0.805 299 A HN -0.194 7.724 8.150 0.022 0.246 0.449 300 G N -2.625 106.186 108.800 0.018 0.000 2.331 300 G HA2 -0.168 3.798 3.960 0.010 0.000 0.479 300 G HA3 -0.168 3.800 3.960 0.014 0.000 0.479 300 G C -1.708 173.202 174.900 0.017 0.000 1.262 300 G CA -0.739 44.369 45.100 0.014 0.000 1.029 300 G HN -0.952 7.317 8.290 0.018 0.032 0.487 301 S N -0.291 115.418 115.700 0.014 0.000 2.472 301 S HA -0.117 4.361 4.470 0.015 0.000 0.213 301 S C 0.158 174.770 174.600 0.020 0.000 1.064 301 S CA 1.774 59.983 58.200 0.015 0.000 1.144 301 S CB 0.426 63.633 63.200 0.011 0.000 1.085 301 S HN -0.101 8.216 8.310 0.012 0.000 0.405 302 I N 1.572 122.152 120.570 0.016 0.000 2.496 302 I HA -0.214 4.116 4.170 0.019 -0.148 0.285 302 I C -0.204 175.925 176.117 0.019 0.000 1.080 302 I CA 0.367 61.676 61.300 0.016 0.000 1.404 302 I CB 0.278 38.283 38.000 0.008 0.000 1.403 302 I HN -0.445 7.773 8.210 0.013 0.000 0.539 303 V N 7.631 127.560 119.914 0.024 0.000 2.448 303 V HA 0.289 4.425 4.120 0.026 0.000 0.295 303 V C -1.552 174.544 176.094 0.003 0.000 1.025 303 V CA -1.675 60.641 62.300 0.027 0.000 0.859 303 V CB 2.121 33.978 31.823 0.057 0.000 0.988 303 V HN 1.279 9.361 8.190 0.026 0.124 0.431 304 R N 6.130 126.629 120.500 -0.002 0.000 2.387 304 R HA 0.635 5.179 4.340 -0.051 -0.235 0.314 304 R C -1.571 174.717 176.300 -0.021 0.000 0.958 304 R CA -2.259 53.824 56.100 -0.029 0.000 0.846 304 R CB 0.962 31.246 30.300 -0.028 0.000 1.147 304 R HN 0.396 8.672 8.270 0.011 0.000 0.447 305 L N 3.890 125.080 121.223 -0.056 0.000 2.341 305 L HA 0.633 5.156 4.340 0.022 -0.170 0.278 305 L C -1.589 175.262 176.870 -0.031 0.000 1.005 305 L CA -1.510 53.315 54.840 -0.025 0.000 0.818 305 L CB 2.740 44.762 42.059 -0.061 0.000 1.259 305 L HN 0.664 8.731 8.230 -0.089 0.110 0.418 306 Y N 3.931 124.222 120.300 -0.016 0.000 2.341 306 Y HA 0.250 4.803 4.550 0.005 0.000 0.337 306 Y C -2.091 173.813 175.900 0.006 0.000 1.014 306 Y CA -0.624 57.471 58.100 -0.008 0.000 1.111 306 Y CB 2.802 41.240 38.460 -0.036 0.000 1.194 306 Y HN -0.011 8.370 8.280 0.169 0.000 0.462 307 V N -2.218 117.897 119.914 0.334 0.000 2.623 307 V HA 0.470 4.694 4.120 0.174 0.000 0.304 307 V C -2.710 173.546 176.094 0.269 0.000 1.054 307 V CA -1.743 60.686 62.300 0.216 0.000 0.882 307 V CB 2.964 34.856 31.823 0.114 0.000 1.002 307 V HN 0.165 8.569 8.190 0.357 0.000 0.424 308 K N 6.650 127.173 120.400 0.205 0.000 2.259 308 K HA 0.445 5.098 4.320 0.305 -0.151 0.252 308 K C -0.851 175.830 176.600 0.135 0.000 0.936 308 K CA -1.219 55.201 56.287 0.222 0.000 0.810 308 K CB 2.515 35.134 32.500 0.198 0.000 1.143 308 K HN 0.278 8.617 8.250 0.148 0.000 0.427 309 R N 4.443 125.011 120.500 0.114 0.000 2.483 309 R HA 0.197 4.581 4.340 0.074 0.000 0.303 309 R C -1.588 174.742 176.300 0.051 0.000 0.987 309 R CA -0.790 55.353 56.100 0.073 0.000 0.881 309 R CB 1.827 32.161 30.300 0.058 0.000 1.177 309 R HN 0.888 9.103 8.270 0.127 0.131 0.451 310 R N 4.087 124.616 120.500 0.048 0.000 2.349 310 R HA 0.074 4.424 4.340 0.016 0.000 0.299 310 R C -0.237 176.064 176.300 0.002 0.000 1.027 310 R CA -0.327 55.788 56.100 0.026 0.000 0.958 310 R CB 0.920 31.240 30.300 0.034 0.000 1.047 310 R HN 0.185 8.489 8.270 0.058 0.000 0.468 311 K N 4.471 124.843 120.400 -0.047 0.000 2.156 311 K HA 0.138 4.376 4.320 -0.137 0.000 0.271 311 K C -1.007 175.488 176.600 -0.176 0.000 0.995 311 K CA -0.338 55.869 56.287 -0.134 0.000 0.890 311 K CB 0.837 33.243 32.500 -0.156 0.000 1.073 311 K HN 0.365 8.589 8.250 -0.043 0.000 0.454 312 A N 4.308 126.922 122.820 -0.344 0.000 2.534 312 A HA 0.359 4.568 4.320 -0.184 0.000 0.300 312 A C -1.579 175.603 177.584 -0.670 0.000 1.223 312 A CA -0.466 51.415 52.037 -0.260 0.000 0.666 312 A CB 0.575 19.604 19.000 0.049 0.000 1.316 312 A HN 0.208 8.027 8.150 -0.551 0.000 0.468 313 F N 0.000 119.951 119.950 0.001 0.000 2.286 313 F HA 0.000 4.527 4.527 0.000 0.000 0.279 313 F CA 0.000 58.000 58.000 0.000 0.000 1.383 313 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 313 F HN 0.000 8.357 8.300 0.094 0.000 0.574