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 1t1h_1_A DATA FIRST_RESID 244 DATA SEQUENCE GSPEFPEYFR CPISLELMKD PVIVSTGQTY ERSSIQKWLD AGHKTCPKSQ DATA SEQUENCE ETLLHAGLTP NYVLKSLIAL WCESNGIE 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 244 G HA2 0.000 nan 3.960 nan 0.000 0.000 244 G HA3 0.000 3.979 3.960 0.031 0.000 0.000 244 G C 0.000 174.915 174.900 0.025 0.000 0.000 244 G CA 0.000 45.118 45.100 0.030 0.000 0.000 245 S N 2.128 117.842 115.700 0.022 0.000 2.547 245 S HA 0.295 4.766 4.470 0.002 0.000 0.281 245 S C -1.512 173.075 174.600 -0.022 0.000 1.118 245 S CA -2.422 55.775 58.200 -0.005 0.000 0.947 245 S CB 1.271 64.454 63.200 -0.029 0.000 1.053 245 S HN -0.239 8.089 8.310 0.030 0.000 0.482 246 P HA 0.082 4.532 4.420 0.050 0.000 0.235 246 P C -2.004 174.835 177.300 -0.768 0.000 1.725 246 P CA -0.561 62.442 63.100 -0.162 0.000 0.894 246 P CB -1.193 30.531 31.700 0.040 0.000 1.704 247 E N 1.208 121.098 120.200 -0.517 0.000 2.146 247 E HA 0.038 3.963 4.350 -0.709 0.000 0.282 247 E C -1.236 175.106 176.600 -0.429 0.000 0.989 247 E CA -0.347 55.729 56.400 -0.539 0.000 0.799 247 E CB 0.572 30.139 29.700 -0.222 0.000 1.088 247 E HN -0.502 7.595 8.360 -0.248 0.115 0.397 248 F N 0.403 120.356 119.950 0.006 0.000 2.604 248 F HA 0.496 5.031 4.527 0.013 0.000 0.316 248 F C -2.341 173.475 175.800 0.025 0.000 1.136 248 F CA -3.696 54.313 58.000 0.016 0.000 0.989 248 F CB -0.054 38.965 39.000 0.031 0.000 1.258 248 F HN -0.281 7.572 8.300 -0.746 0.000 0.451 249 P HA -0.159 4.371 4.420 0.183 0.000 0.210 249 P C -0.211 177.275 177.300 0.309 0.000 1.191 249 P CA 1.778 65.017 63.100 0.232 0.000 0.917 249 P CB 0.331 32.149 31.700 0.197 0.000 0.778 250 E N -5.843 114.494 120.200 0.227 0.000 2.950 250 E HA 0.140 4.611 4.350 0.202 0.000 0.234 250 E C 1.122 177.751 176.600 0.048 0.000 0.936 250 E CA -0.641 55.840 56.400 0.134 0.000 1.114 250 E CB 0.902 30.602 29.700 0.000 0.000 1.555 250 E HN -0.462 8.007 8.360 0.181 0.000 0.488 251 Y N -4.247 115.888 120.300 -0.276 0.000 2.865 251 Y HA -0.457 3.801 4.550 -0.485 0.000 0.480 251 Y C -1.256 174.168 175.900 -0.794 0.000 1.252 251 Y CA 3.156 60.893 58.100 -0.604 0.000 2.596 251 Y CB -0.444 37.525 38.460 -0.818 0.000 0.917 251 Y HN 0.547 8.764 8.280 -0.105 0.000 0.522 252 F N -5.173 114.679 119.950 -0.163 0.000 1.963 252 F HA 0.102 4.527 4.527 -0.169 0.000 0.218 252 F C -0.389 175.338 175.800 -0.122 0.000 1.249 252 F CA -0.020 57.812 58.000 -0.281 0.000 1.294 252 F CB 1.198 39.688 39.000 -0.849 0.000 1.877 252 F HN -0.387 7.715 8.300 -0.148 0.110 0.210 253 R N 0.232 120.832 120.500 0.167 0.000 2.490 253 R HA 0.019 4.399 4.340 0.066 0.000 0.278 253 R C -1.399 174.992 176.300 0.152 0.000 1.069 253 R CA -0.526 55.628 56.100 0.091 0.000 1.080 253 R CB 0.403 30.675 30.300 -0.046 0.000 1.030 253 R HN -0.109 8.373 8.270 0.353 0.000 0.491 254 C N 1.599 120.967 119.300 0.114 0.000 2.536 254 C HA 0.332 4.921 4.460 0.214 0.000 0.396 254 C C -0.152 174.846 174.990 0.014 0.000 1.279 254 C CA -2.577 56.507 59.018 0.110 0.000 2.148 254 C CB 0.214 28.010 27.740 0.092 0.000 2.584 254 C HN 0.427 8.814 8.230 0.092 -0.101 0.579 255 P HA 0.049 4.436 4.420 -0.055 0.000 0.245 255 P C -0.487 176.737 177.300 -0.127 0.000 1.212 255 P CA 0.583 63.627 63.100 -0.094 0.000 0.774 255 P CB -0.158 31.477 31.700 -0.109 0.000 0.999 256 I N -3.387 117.105 120.570 -0.130 0.000 2.133 256 I HA -0.256 3.852 4.170 -0.103 0.000 0.238 256 I C 0.684 176.774 176.117 -0.044 0.000 1.074 256 I CA 1.405 62.660 61.300 -0.075 0.000 1.342 256 I CB -0.488 37.514 38.000 0.004 0.000 1.053 256 I HN -0.091 7.934 8.210 -0.132 0.105 0.404 257 S N -4.383 111.305 115.700 -0.019 0.000 3.101 257 S HA 0.135 4.590 4.470 -0.025 0.000 0.252 257 S C -0.571 174.029 174.600 0.000 0.000 0.920 257 S CA -1.160 57.034 58.200 -0.010 0.000 1.158 257 S CB 1.864 65.067 63.200 0.005 0.000 1.125 257 S HN -0.068 8.669 8.310 -0.008 -0.432 0.608 258 L N 0.683 121.904 121.223 -0.003 0.000 3.717 258 L HA -0.368 4.078 4.340 -0.004 -0.108 0.414 258 L C -1.418 175.475 176.870 0.039 0.000 1.228 258 L CA 1.040 55.883 54.840 0.006 0.000 0.918 258 L CB -1.511 40.546 42.059 -0.003 0.000 1.865 258 L HN -0.266 7.956 8.230 -0.014 0.000 0.922 259 E N -4.685 115.543 120.200 0.047 0.000 2.318 259 E HA -0.144 4.248 4.350 0.070 0.000 0.193 259 E C 0.119 176.772 176.600 0.089 0.000 0.998 259 E CA -0.203 56.237 56.400 0.066 0.000 0.859 259 E CB 1.052 30.787 29.700 0.058 0.000 0.812 259 E HN -0.071 8.298 8.360 0.038 0.013 0.492 260 L N -3.045 118.229 121.223 0.086 0.000 0.586 260 L HA -0.428 4.062 4.340 0.101 -0.089 0.356 260 L C -2.321 174.613 176.870 0.107 0.000 1.004 260 L CA 0.662 55.566 54.840 0.107 0.000 1.223 260 L CB 0.486 42.633 42.059 0.147 0.000 0.012 260 L HN -0.521 7.714 8.230 0.069 0.036 0.092 261 M N -2.084 117.580 119.600 0.107 0.000 2.537 261 M HA 0.684 5.458 4.480 0.076 -0.249 0.324 261 M C -1.051 175.295 176.300 0.076 0.000 1.187 261 M CA -0.157 55.193 55.300 0.082 0.000 0.993 261 M CB 2.284 34.926 32.600 0.070 0.000 1.666 261 M HN -0.299 8.061 8.290 0.117 0.000 0.461 262 K N -1.746 118.687 120.400 0.055 0.000 2.218 262 K HA 0.194 4.554 4.320 0.068 0.000 0.214 262 K C -0.696 175.919 176.600 0.026 0.000 1.033 262 K CA -0.080 56.237 56.287 0.051 0.000 0.949 262 K CB 1.430 33.959 32.500 0.049 0.000 0.993 262 K HN 0.118 8.637 8.250 0.046 -0.240 0.464 263 D N 0.832 121.236 120.400 0.008 0.000 2.380 263 D HA 0.343 4.965 4.640 -0.030 0.000 0.230 263 D C -2.006 174.255 176.300 -0.066 0.000 1.154 263 D CA -1.486 52.496 54.000 -0.030 0.000 0.859 263 D CB 0.884 41.669 40.800 -0.025 0.000 1.045 263 D HN 0.011 8.390 8.370 0.015 0.000 0.495 264 P HA 0.247 4.757 4.420 -0.068 -0.131 0.292 264 P C -1.235 175.956 177.300 -0.181 0.000 1.287 264 P CA -1.115 61.917 63.100 -0.115 0.000 0.800 264 P CB 0.910 32.538 31.700 -0.120 0.000 0.945 265 V N -0.647 119.176 119.914 -0.153 0.000 2.459 265 V HA 0.359 4.347 4.120 -0.221 0.000 0.295 265 V C -1.558 174.430 176.094 -0.178 0.000 1.029 265 V CA -1.762 60.434 62.300 -0.174 0.000 0.874 265 V CB 2.205 33.946 31.823 -0.137 0.000 0.985 265 V HN 0.638 8.763 8.190 -0.108 0.000 0.438 266 I N 5.732 126.194 120.570 -0.179 0.000 2.440 266 I HA 0.875 5.244 4.170 -0.202 -0.321 0.294 266 I C -0.708 175.334 176.117 -0.126 0.000 0.995 266 I CA -1.242 59.959 61.300 -0.166 0.000 1.306 266 I CB 2.152 40.065 38.000 -0.146 0.000 1.407 266 I HN 0.455 8.465 8.210 -0.188 0.088 0.501 267 V N 4.649 124.496 119.914 -0.112 0.000 3.155 267 V HA 0.657 4.898 4.120 -0.064 -0.159 0.313 267 V C -0.319 175.749 176.094 -0.043 0.000 1.162 267 V CA -2.935 59.323 62.300 -0.070 0.000 1.048 267 V CB 3.398 35.182 31.823 -0.065 0.000 1.092 267 V HN 0.569 8.677 8.190 -0.137 0.000 0.447 268 S N 2.845 118.538 115.700 -0.011 0.000 2.566 268 S HA -0.073 4.392 4.470 -0.007 0.000 0.280 268 S C 0.384 174.994 174.600 0.018 0.000 1.343 268 S CA 2.406 60.610 58.200 0.008 0.000 1.036 268 S CB 0.284 63.510 63.200 0.043 0.000 0.866 268 S HN 0.547 8.855 8.310 -0.004 0.000 0.526 269 T N -0.534 114.030 114.554 0.017 0.000 6.445 269 T HA -0.267 4.098 4.350 0.025 0.000 0.280 269 T C -0.083 174.616 174.700 -0.000 0.000 2.174 269 T CA 1.424 63.538 62.100 0.024 0.000 3.648 269 T CB -0.628 68.273 68.868 0.054 0.000 1.091 269 T HN 0.580 8.827 8.240 0.012 0.000 1.002 270 G N 0.328 109.111 108.800 -0.029 0.000 2.171 270 G HA2 -0.423 3.495 3.960 -0.070 0.000 0.238 270 G HA3 -0.423 3.510 3.960 -0.046 0.000 0.238 270 G C -1.199 173.634 174.900 -0.113 0.000 1.039 270 G CA -0.064 44.999 45.100 -0.061 0.000 0.759 270 G HN -0.140 8.011 8.290 -0.027 0.122 0.501 271 Q N -1.399 118.315 119.800 -0.144 0.000 2.243 271 Q HA 0.177 4.293 4.340 -0.374 0.000 0.252 271 Q C -1.383 174.329 176.000 -0.479 0.000 0.909 271 Q CA -1.379 54.221 55.803 -0.337 0.000 0.922 271 Q CB 1.233 29.858 28.738 -0.187 0.000 1.215 271 Q HN -0.670 7.545 8.270 -0.091 0.000 0.427 272 T N 4.713 118.829 114.554 -0.731 0.000 2.934 272 T HA 0.676 5.053 4.350 -0.382 -0.256 0.328 272 T C -1.611 172.721 174.700 -0.613 0.000 1.068 272 T CA -0.690 61.096 62.100 -0.524 0.000 1.018 272 T CB 0.391 69.071 68.868 -0.314 0.000 1.009 272 T HN 0.240 7.955 8.240 -0.876 0.000 0.471 273 Y N 2.736 123.005 120.300 -0.051 0.000 2.693 273 Y HA 0.430 4.972 4.550 -0.013 0.000 0.331 273 Y C -1.284 174.585 175.900 -0.051 0.000 1.092 273 Y CA -2.701 55.381 58.100 -0.030 0.000 1.131 273 Y CB 3.030 41.490 38.460 0.001 0.000 1.318 273 Y HN -0.119 8.022 8.280 -0.233 0.000 0.510 274 E N -0.132 120.161 120.200 0.155 0.000 2.338 274 E HA 0.114 4.478 4.350 0.024 0.000 0.272 274 E C 0.951 177.567 176.600 0.026 0.000 1.029 274 E CA -0.635 55.801 56.400 0.060 0.000 0.872 274 E CB 1.551 31.288 29.700 0.062 0.000 1.015 274 E HN -0.130 8.356 8.360 0.209 0.000 0.417 275 R N 8.314 128.805 120.500 -0.015 0.000 2.103 275 R HA -0.404 3.894 4.340 -0.071 0.000 0.242 275 R C 1.613 177.893 176.300 -0.032 0.000 1.142 275 R CA 4.523 60.597 56.100 -0.044 0.000 0.960 275 R CB -0.042 30.230 30.300 -0.046 0.000 0.858 275 R HN 0.004 8.262 8.270 -0.020 0.000 0.439 276 S N -2.267 113.431 115.700 -0.002 0.000 2.447 276 S HA -0.176 4.297 4.470 0.005 0.000 0.233 276 S C 0.838 175.455 174.600 0.029 0.000 1.006 276 S CA 2.671 60.878 58.200 0.012 0.000 0.957 276 S CB -0.418 62.796 63.200 0.024 0.000 0.773 276 S HN 0.164 8.464 8.310 0.005 0.013 0.507 277 S N 1.146 116.867 115.700 0.036 0.000 2.460 277 S HA -0.102 4.431 4.470 0.105 0.000 0.226 277 S C 0.820 175.457 174.600 0.061 0.000 1.057 277 S CA 3.047 61.297 58.200 0.082 0.000 0.948 277 S CB 1.063 64.318 63.200 0.092 0.000 0.822 277 S HN -0.395 7.769 8.310 0.028 0.163 0.512 278 I N 2.283 122.785 120.570 -0.114 0.000 2.339 278 I HA -0.259 3.299 4.170 -1.020 0.000 0.245 278 I C 0.312 176.074 176.117 -0.592 0.000 1.096 278 I CA 1.198 62.173 61.300 -0.542 0.000 1.408 278 I CB 0.486 38.274 38.000 -0.353 0.000 1.092 278 I HN 0.238 8.415 8.210 -0.056 0.000 0.423 279 Q N -1.448 118.181 119.800 -0.284 0.000 2.435 279 Q HA -0.256 3.917 4.340 -0.278 0.000 0.207 279 Q C 2.585 178.516 176.000 -0.114 0.000 0.956 279 Q CA 1.758 57.436 55.803 -0.209 0.000 0.917 279 Q CB -0.813 27.851 28.738 -0.123 0.000 0.997 279 Q HN 0.205 8.253 8.270 -0.185 0.111 0.497 280 K N 0.864 121.229 120.400 -0.058 0.000 2.057 280 K HA -0.261 4.083 4.320 0.040 0.000 0.207 280 K C 1.002 177.684 176.600 0.136 0.000 1.049 280 K CA 3.249 59.566 56.287 0.051 0.000 0.931 280 K CB -0.214 32.346 32.500 0.101 0.000 0.714 280 K HN -0.487 7.662 8.250 -0.079 0.054 0.440 281 W N -2.554 118.771 121.300 0.040 0.000 2.762 281 W HA 0.133 4.843 4.660 0.083 0.000 0.265 281 W C 0.956 177.544 176.519 0.116 0.000 1.263 281 W CA 0.527 57.912 57.345 0.067 0.000 1.411 281 W CB 0.542 30.008 29.460 0.010 0.000 1.065 281 W HN -0.654 7.458 8.180 0.047 0.096 0.609 282 L N 0.631 121.614 121.223 -0.400 0.000 2.046 282 L HA -0.266 4.263 4.340 -0.105 -0.253 0.208 282 L C 2.818 179.664 176.870 -0.040 0.000 1.077 282 L CA 2.612 57.306 54.840 -0.244 0.000 0.747 282 L CB -0.512 41.329 42.059 -0.364 0.000 0.896 282 L HN 0.381 8.086 8.230 -0.695 0.108 0.432 283 D N -0.179 120.199 120.400 -0.036 0.000 2.218 283 D HA -0.226 4.401 4.640 -0.020 0.000 0.204 283 D C 0.878 177.198 176.300 0.034 0.000 0.976 283 D CA 2.691 56.688 54.000 -0.004 0.000 0.853 283 D CB 0.044 40.841 40.800 -0.006 0.000 0.939 283 D HN -0.456 7.759 8.370 -0.073 0.111 0.481 284 A N -3.173 119.709 122.820 0.104 0.000 2.178 284 A HA -0.149 4.219 4.320 0.080 0.000 0.218 284 A C 0.544 178.131 177.584 0.004 0.000 1.157 284 A CA 0.738 52.850 52.037 0.125 0.000 0.689 284 A CB -0.185 18.989 19.000 0.291 0.000 0.787 284 A HN -0.028 8.067 8.150 0.140 0.138 0.465 285 G N -4.874 103.914 108.800 -0.021 0.000 2.205 285 G HA2 -0.257 3.658 3.960 -0.074 0.000 0.180 285 G HA3 -0.257 3.579 3.960 -0.206 0.000 0.180 285 G C -1.224 173.566 174.900 -0.184 0.000 1.004 285 G CA -0.341 44.678 45.100 -0.136 0.000 0.670 285 G HN -0.379 7.758 8.290 0.050 0.183 0.496 286 H N 2.308 121.458 119.070 0.133 0.000 2.472 286 H HA 0.312 4.946 4.556 0.128 0.000 0.335 286 H C -1.174 174.261 175.328 0.180 0.000 1.136 286 H CA -0.509 55.653 56.048 0.190 0.000 1.264 286 H CB 1.890 31.848 29.762 0.326 0.000 1.486 286 H HN -0.677 7.727 8.280 0.207 0.000 0.517 287 K N 1.538 122.105 120.400 0.280 0.000 2.920 287 K HA 0.326 4.759 4.320 0.188 0.000 0.175 287 K C -1.699 175.035 176.600 0.223 0.000 1.099 287 K CA -1.180 55.225 56.287 0.197 0.000 0.939 287 K CB 0.508 33.061 32.500 0.089 0.000 1.148 287 K HN 0.307 8.717 8.250 0.267 0.000 0.613 288 T N -2.783 111.980 114.554 0.347 0.000 2.933 288 T HA 0.338 4.979 4.350 0.198 -0.172 0.305 288 T C -0.905 174.030 174.700 0.391 0.000 1.092 288 T CA -1.384 60.882 62.100 0.276 0.000 1.008 288 T CB 3.113 72.090 68.868 0.181 0.000 1.102 288 T HN -0.509 8.055 8.240 0.541 0.000 0.469 289 C N 3.443 122.913 119.300 0.283 0.000 2.689 289 C HA 0.357 5.253 4.460 0.488 -0.143 0.409 289 C C 0.103 175.233 174.990 0.232 0.000 1.293 289 C CA -1.130 58.090 59.018 0.337 0.000 2.136 289 C CB 0.437 28.320 27.740 0.238 0.000 2.719 289 C HN 0.586 8.813 8.230 0.201 0.123 0.644 290 P HA 0.031 4.281 4.420 -0.282 0.000 0.249 290 P C -0.550 176.715 177.300 -0.060 0.000 1.229 290 P CA 0.962 64.012 63.100 -0.084 0.000 0.788 290 P CB 0.056 31.685 31.700 -0.119 0.000 1.072 291 K N -1.249 119.173 120.400 0.036 0.000 2.029 291 K HA 0.005 4.327 4.320 0.003 0.000 0.205 291 K C 1.199 177.802 176.600 0.005 0.000 1.042 291 K CA 1.865 58.170 56.287 0.030 0.000 0.949 291 K CB 0.681 33.233 32.500 0.088 0.000 0.740 291 K HN -0.045 8.179 8.250 0.107 0.091 0.442 292 S N -4.629 111.084 115.700 0.021 0.000 2.960 292 S HA 0.213 4.676 4.470 -0.011 0.000 0.256 292 S C -1.330 173.275 174.600 0.009 0.000 1.017 292 S CA -0.027 58.177 58.200 0.007 0.000 1.144 292 S CB 1.511 64.722 63.200 0.018 0.000 1.109 292 S HN -0.019 8.716 8.310 0.048 -0.396 0.638 293 Q N -2.449 117.362 119.800 0.018 0.000 2.504 293 Q HA -0.421 4.168 4.340 0.043 -0.223 0.274 293 Q C -2.149 173.887 176.000 0.060 0.000 1.103 293 Q CA 0.940 56.760 55.803 0.028 0.000 0.962 293 Q CB -1.898 26.835 28.738 -0.009 0.000 1.322 293 Q HN -0.437 7.849 8.270 0.027 0.000 0.500 294 E N -1.758 118.486 120.200 0.074 0.000 2.491 294 E HA -0.232 4.153 4.350 0.058 0.000 0.250 294 E C 0.416 177.073 176.600 0.094 0.000 1.061 294 E CA 0.417 56.862 56.400 0.075 0.000 0.942 294 E CB -0.430 29.315 29.700 0.076 0.000 0.957 294 E HN -0.132 8.244 8.360 0.076 0.029 0.480 295 T N 7.226 121.828 114.554 0.080 0.000 2.829 295 T HA -0.206 4.376 4.350 0.110 -0.166 0.293 295 T C 0.351 175.103 174.700 0.087 0.000 0.970 295 T CA 1.797 63.949 62.100 0.088 0.000 1.168 295 T CB -0.117 68.791 68.868 0.066 0.000 0.911 295 T HN 0.202 8.481 8.240 0.065 0.000 0.535 296 L N 4.570 125.853 121.223 0.100 0.000 2.376 296 L HA -0.056 4.335 4.340 0.084 0.000 0.219 296 L C 1.525 178.449 176.870 0.089 0.000 1.133 296 L CA 0.827 55.721 54.840 0.089 0.000 0.816 296 L CB 0.166 42.276 42.059 0.084 0.000 0.933 296 L HN 0.641 8.808 8.230 0.118 0.134 0.449 297 L N -3.729 117.536 121.223 0.070 0.000 3.604 297 L HA -0.548 3.796 4.340 0.008 0.000 0.053 297 L C -0.681 176.179 176.870 -0.015 0.000 4.343 297 L CA 2.338 57.206 54.840 0.047 0.000 0.628 297 L CB -1.162 40.971 42.059 0.123 0.000 3.503 297 L HN -0.530 7.684 8.230 0.066 0.056 0.843 298 H N 0.078 119.155 119.070 0.011 0.000 2.690 298 H HA 0.151 4.709 4.556 0.003 0.000 0.289 298 H C -1.156 174.170 175.328 -0.003 0.000 1.089 298 H CA -0.883 55.167 56.048 0.003 0.000 1.299 298 H CB -0.084 29.677 29.762 -0.002 0.000 1.405 298 H HN -0.338 8.079 8.280 0.271 0.025 0.463 299 A N 6.951 129.802 122.820 0.053 0.000 2.671 299 A HA 0.157 4.492 4.320 0.024 0.000 0.306 299 A C -1.012 176.583 177.584 0.019 0.000 1.473 299 A CA -0.243 51.808 52.037 0.023 0.000 1.155 299 A CB -0.557 18.441 19.000 -0.004 0.000 1.123 299 A HN 0.410 8.560 8.150 0.000 0.000 0.545 300 G N 2.471 111.283 108.800 0.019 0.000 2.617 300 G HA2 0.247 4.205 3.960 -0.003 0.000 0.306 300 G HA3 0.247 4.216 3.960 0.016 0.000 0.306 300 G C -2.502 172.382 174.900 -0.027 0.000 1.360 300 G CA -0.404 44.697 45.100 0.002 0.000 0.983 300 G HN -0.534 7.771 8.290 0.025 0.000 0.496 301 L N 3.427 124.625 121.223 -0.041 0.000 2.259 301 L HA 0.467 4.865 4.340 -0.075 -0.103 0.288 301 L C -0.454 176.377 176.870 -0.064 0.000 1.051 301 L CA -0.618 54.184 54.840 -0.064 0.000 0.824 301 L CB 0.880 42.896 42.059 -0.072 0.000 1.206 301 L HN 0.314 8.524 8.230 -0.033 0.000 0.429 302 T N 9.762 124.270 114.554 -0.077 0.000 2.801 302 T HA 0.393 4.707 4.350 -0.059 0.000 0.306 302 T C -2.274 172.347 174.700 -0.132 0.000 1.020 302 T CA -2.208 59.845 62.100 -0.079 0.000 0.948 302 T CB 0.361 69.192 68.868 -0.062 0.000 0.962 302 T HN 0.973 9.069 8.240 -0.083 0.094 0.465 303 P HA -0.078 4.141 4.420 -0.334 0.000 0.266 303 P C -1.453 175.570 177.300 -0.462 0.000 1.215 303 P CA -0.170 62.714 63.100 -0.360 0.000 0.763 303 P CB -0.081 31.365 31.700 -0.423 0.000 0.806 304 N N 3.408 121.854 118.700 -0.423 0.000 2.501 304 N HA 0.133 4.758 4.740 -0.192 0.000 0.245 304 N C 0.215 175.534 175.510 -0.318 0.000 0.974 304 N CA -1.599 51.277 53.050 -0.290 0.000 0.941 304 N CB 1.148 39.519 38.487 -0.195 0.000 1.122 304 N HN -0.311 7.842 8.380 -0.379 0.000 0.507 305 Y N 4.348 124.610 120.300 -0.065 0.000 2.529 305 Y HA -0.123 4.393 4.550 -0.056 0.000 0.290 305 Y C 0.873 176.727 175.900 -0.077 0.000 1.177 305 Y CA 0.969 59.033 58.100 -0.060 0.000 1.305 305 Y CB -0.114 38.319 38.460 -0.044 0.000 1.047 305 Y HN 0.572 8.888 8.280 0.058 0.000 0.522 306 V N -0.011 119.909 119.914 0.011 0.000 2.490 306 V HA -0.316 3.791 4.120 -0.021 0.000 0.250 306 V C 0.603 176.614 176.094 -0.139 0.000 1.061 306 V CA 3.055 65.322 62.300 -0.055 0.000 1.064 306 V CB -0.164 31.609 31.823 -0.084 0.000 0.670 306 V HN -0.752 7.589 8.190 -0.014 -0.159 0.461 307 L N -3.541 117.584 121.223 -0.164 0.000 2.513 307 L HA 0.056 4.164 4.340 -0.387 0.000 0.222 307 L C 0.740 177.521 176.870 -0.148 0.000 1.096 307 L CA 0.581 55.272 54.840 -0.249 0.000 0.857 307 L CB 0.213 42.120 42.059 -0.253 0.000 1.026 307 L HN -0.652 7.454 8.230 -0.132 0.045 0.469 308 K N 0.898 121.259 120.400 -0.066 0.000 2.002 308 K HA -0.325 4.126 4.320 -0.005 -0.134 0.209 308 K C 1.993 178.604 176.600 0.018 0.000 1.048 308 K CA 3.842 60.126 56.287 -0.006 0.000 0.930 308 K CB -0.348 32.175 32.500 0.038 0.000 0.714 308 K HN -0.631 7.586 8.250 -0.054 0.000 0.438 309 S N -1.614 114.093 115.700 0.011 0.000 2.442 309 S HA -0.226 4.271 4.470 0.045 0.000 0.236 309 S C 1.391 176.020 174.600 0.048 0.000 1.007 309 S CA 2.682 60.899 58.200 0.028 0.000 0.965 309 S CB -0.122 63.088 63.200 0.017 0.000 0.773 309 S HN -0.019 8.292 8.310 0.002 0.000 0.504 310 L N -0.569 120.653 121.223 -0.002 0.000 2.130 310 L HA -0.084 4.355 4.340 0.165 0.000 0.200 310 L C 1.544 178.594 176.870 0.300 0.000 1.075 310 L CA 2.288 57.163 54.840 0.059 0.000 0.768 310 L CB 0.312 42.145 42.059 -0.376 0.000 0.933 310 L HN -0.777 7.247 8.230 -0.069 0.164 0.451 311 I N -4.031 116.646 120.570 0.178 0.000 2.315 311 I HA -0.420 4.074 4.170 0.540 0.000 0.248 311 I C 1.702 177.976 176.117 0.261 0.000 1.117 311 I CA 3.664 65.140 61.300 0.292 0.000 1.404 311 I CB -0.906 37.178 38.000 0.139 0.000 1.071 311 I HN 0.462 8.572 8.210 0.016 0.109 0.419 312 A N -0.082 122.837 122.820 0.165 0.000 2.067 312 A HA -0.142 4.255 4.320 0.129 0.000 0.219 312 A C 1.490 179.154 177.584 0.133 0.000 1.158 312 A CA 2.479 54.594 52.037 0.130 0.000 0.661 312 A CB -0.413 18.639 19.000 0.086 0.000 0.801 312 A HN 0.318 8.434 8.150 0.124 0.109 0.452 313 L N -4.094 117.229 121.223 0.167 0.000 2.179 313 L HA -0.108 4.278 4.340 0.076 0.000 0.208 313 L C 1.011 177.938 176.870 0.095 0.000 1.096 313 L CA 1.969 56.886 54.840 0.128 0.000 0.779 313 L CB 0.159 42.318 42.059 0.167 0.000 0.922 313 L HN -0.881 7.313 8.230 0.203 0.158 0.443 314 W N 0.125 121.404 121.300 -0.035 0.000 2.481 314 W HA -0.171 4.338 4.660 -0.251 0.000 0.293 314 W C 1.170 177.654 176.519 -0.059 0.000 1.201 314 W CA 3.914 61.154 57.345 -0.174 0.000 1.328 314 W CB 1.049 30.292 29.460 -0.362 0.000 1.112 314 W HN -0.761 7.523 8.180 0.372 0.120 0.546 315 C N -2.662 116.833 119.300 0.325 0.000 2.491 315 C HA -0.066 4.784 4.460 0.289 -0.217 0.277 315 C C 1.552 176.576 174.990 0.056 0.000 1.455 315 C CA 0.917 60.067 59.018 0.221 0.000 1.758 315 C CB 0.087 27.954 27.740 0.212 0.000 1.745 315 C HN -0.150 8.291 8.230 0.352 0.000 0.558 316 E N 0.231 120.438 120.200 0.010 0.000 2.170 316 E HA -0.213 4.129 4.350 -0.013 0.000 0.191 316 E C 0.989 177.522 176.600 -0.112 0.000 0.981 316 E CA 2.424 58.804 56.400 -0.033 0.000 0.830 316 E CB -0.172 29.520 29.700 -0.015 0.000 0.775 316 E HN -0.209 8.005 8.360 0.041 0.171 0.470 317 S N -0.893 114.672 115.700 -0.226 0.000 2.371 317 S HA -0.172 4.154 4.470 -0.240 0.000 0.224 317 S C 0.212 174.608 174.600 -0.340 0.000 1.029 317 S CA 1.596 59.592 58.200 -0.341 0.000 0.978 317 S CB 0.809 63.656 63.200 -0.588 0.000 0.833 317 S HN -0.634 7.421 8.310 -0.236 0.113 0.466 318 N N 0.379 118.857 118.700 -0.371 0.000 2.371 318 N HA 0.091 4.733 4.740 -0.164 0.000 0.291 318 N C -1.614 173.871 175.510 -0.042 0.000 1.053 318 N CA -0.085 52.830 53.050 -0.224 0.000 0.870 318 N CB 2.781 41.076 38.487 -0.320 0.000 1.503 318 N HN -0.332 7.802 8.380 -0.410 0.000 0.485 319 G N 2.877 111.675 108.800 -0.004 0.000 2.661 319 G HA2 -0.117 4.024 3.960 0.050 0.000 0.292 319 G HA3 -0.117 3.860 3.960 0.029 0.000 0.292 319 G C -1.043 173.911 174.900 0.091 0.000 0.781 319 G CA 0.242 45.368 45.100 0.043 0.000 1.860 319 G HN 0.351 8.625 8.290 -0.026 0.000 0.512 320 I N 3.465 124.126 120.570 0.152 0.000 2.362 320 I HA 0.110 4.373 4.170 0.154 0.000 0.289 320 I C -2.031 174.174 176.117 0.146 0.000 0.994 320 I CA -0.554 60.859 61.300 0.189 0.000 1.158 320 I CB 1.381 39.588 38.000 0.345 0.000 1.315 320 I HN -0.433 7.876 8.210 0.165 0.000 0.451 321 E N 0.000 120.265 120.200 0.108 0.000 2.725 321 E HA 0.000 4.602 4.350 0.089 -0.199 0.291 321 E CA 0.000 56.451 56.400 0.085 0.000 0.976 321 E CB 0.000 29.745 29.700 0.075 0.000 0.812 321 E HN 0.000 8.420 8.360 0.101 0.000 0.440