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 1qdu_1_D DATA FIRST_RESID 318 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCRGDDIL DATA SEQUENCE TILTEVNYEV SNXNMGKQMP QPTXFTLRKK LVFP 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 318 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 318 T C 0.000 174.755 174.700 0.091 0.000 1.109 318 T CA 0.000 62.126 62.100 0.043 0.000 1.349 318 T CB 0.000 68.899 68.868 0.052 0.000 0.612 319 R N 1.199 121.744 120.500 0.074 0.000 2.943 319 R HA 0.825 5.165 4.340 0.000 0.000 0.246 319 R C -1.199 175.196 176.300 0.158 0.000 1.201 319 R CA -0.905 55.285 56.100 0.150 0.000 1.056 319 R CB 1.186 31.541 30.300 0.093 0.000 1.243 319 R HN 0.424 8.694 8.270 -0.000 0.000 0.498 320 Y N 0.300 120.609 120.300 0.014 0.000 2.524 320 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 320 Y C -0.119 175.793 175.900 0.020 0.000 1.012 320 Y CA -0.909 57.201 58.100 0.017 0.000 1.068 320 Y CB 1.649 40.118 38.460 0.015 0.000 1.249 320 Y HN 0.418 8.698 8.280 -0.000 0.000 0.468 321 I N 0.151 120.790 120.570 0.114 0.000 2.913 321 I HA 0.638 4.808 4.170 0.000 0.000 0.302 321 I C -2.754 173.417 176.117 0.091 0.000 1.246 321 I CA -2.491 58.861 61.300 0.087 0.000 1.010 321 I CB 1.756 39.782 38.000 0.042 0.000 1.259 321 I HN 0.320 8.530 8.210 -0.000 0.000 0.434 322 P HA 0.062 4.482 4.420 -0.000 0.000 0.268 322 P C 0.055 177.406 177.300 0.085 0.000 1.205 322 P CA 0.128 63.277 63.100 0.083 0.000 0.771 322 P CB 0.938 32.680 31.700 0.070 0.000 0.858 323 D N 1.973 122.421 120.400 0.080 0.000 2.191 323 D HA -0.221 4.419 4.640 0.000 0.000 0.195 323 D C 1.172 177.551 176.300 0.131 0.000 1.003 323 D CA 1.604 55.655 54.000 0.085 0.000 0.867 323 D CB 0.080 40.919 40.800 0.065 0.000 0.926 323 D HN 0.521 8.891 8.370 -0.000 0.000 0.450 324 E N -0.676 119.596 120.200 0.120 0.000 2.479 324 E HA 0.295 4.645 4.350 0.000 0.000 0.193 324 E C 0.439 177.226 176.600 0.312 0.000 1.049 324 E CA -0.061 56.436 56.400 0.162 0.000 0.870 324 E CB 0.417 30.120 29.700 0.006 0.000 0.944 324 E HN 0.309 8.669 8.360 -0.000 0.000 0.492 325 A N 1.318 124.275 122.820 0.229 0.000 2.433 325 A HA -0.071 4.249 4.320 0.000 0.000 0.250 325 A C 0.287 178.008 177.584 0.227 0.000 1.113 325 A CA 0.438 52.596 52.037 0.202 0.000 0.794 325 A CB 0.054 19.123 19.000 0.115 0.000 1.067 325 A HN 0.431 8.581 8.150 -0.000 0.000 0.510 326 D N -1.976 118.512 120.400 0.146 0.000 2.737 326 D HA -0.187 4.453 4.640 0.000 0.000 0.233 326 D C -0.481 175.816 176.300 -0.005 0.000 1.155 326 D CA 1.395 55.432 54.000 0.062 0.000 0.667 326 D CB -1.485 39.300 40.800 -0.023 0.000 1.060 326 D HN 0.353 8.723 8.370 -0.000 0.000 0.427 327 F N -0.403 119.604 119.950 0.094 0.000 2.457 327 F HA 0.641 5.168 4.527 -0.000 0.000 0.330 327 F C 0.409 176.291 175.800 0.137 0.000 1.069 327 F CA -1.026 57.032 58.000 0.095 0.000 1.009 327 F CB 1.292 40.338 39.000 0.076 0.000 1.276 327 F HN -0.070 8.230 8.300 -0.000 0.000 0.492 328 L N 3.301 124.757 121.223 0.388 0.000 2.849 328 L HA 0.419 4.759 4.340 0.000 0.000 0.256 328 L C -2.275 174.749 176.870 0.256 0.000 0.951 328 L CA -0.457 54.559 54.840 0.293 0.000 1.003 328 L CB 1.026 43.194 42.059 0.183 0.000 1.408 328 L HN 0.419 8.649 8.230 -0.000 0.000 0.463 329 L N 4.358 125.719 121.223 0.229 0.000 2.276 329 L HA 0.851 5.191 4.340 0.000 0.000 0.286 329 L C 0.555 177.525 176.870 0.166 0.000 1.061 329 L CA 0.252 55.197 54.840 0.174 0.000 0.807 329 L CB 1.512 43.640 42.059 0.115 0.000 1.177 329 L HN 0.791 9.021 8.230 -0.000 0.000 0.429 330 G N 5.990 114.897 108.800 0.178 0.000 3.288 330 G HA2 0.365 4.325 3.960 0.000 0.000 0.337 330 G HA3 0.365 4.325 3.960 0.000 0.000 0.337 330 G C -0.071 174.900 174.900 0.118 0.000 1.142 330 G CA -0.597 44.644 45.100 0.234 0.000 1.304 330 G HN 0.404 8.694 8.290 -0.000 0.000 0.475 331 M N 1.647 121.235 119.600 -0.019 0.000 2.238 331 M HA 0.283 4.763 4.480 0.000 0.000 0.347 331 M C 1.400 177.394 176.300 -0.510 0.000 1.173 331 M CA -0.962 54.240 55.300 -0.164 0.000 1.147 331 M CB 1.346 33.883 32.600 -0.105 0.000 1.547 331 M HN 0.413 8.703 8.290 -0.000 0.000 0.455 332 A N 2.294 124.744 122.820 -0.617 0.000 2.030 332 A HA 0.115 4.435 4.320 0.000 0.000 0.215 332 A C 1.011 178.327 177.584 -0.446 0.000 1.164 332 A CA 1.092 52.561 52.037 -0.947 0.000 0.697 332 A CB 0.163 18.855 19.000 -0.513 0.000 0.827 332 A HN 0.731 8.881 8.150 -0.000 0.000 0.457 333 T N -1.066 113.323 114.554 -0.274 0.000 2.900 333 T HA 0.481 4.831 4.350 0.000 0.000 0.303 333 T C -0.410 174.218 174.700 -0.121 0.000 1.142 333 T CA 0.000 61.999 62.100 -0.169 0.000 1.007 333 T CB 1.147 69.913 68.868 -0.169 0.000 1.156 333 T HN 0.763 9.003 8.240 -0.000 0.000 0.490 334 V N 2.870 122.735 119.914 -0.082 0.000 3.051 334 V HA 0.435 4.555 4.120 0.000 0.000 0.306 334 V C 1.055 177.111 176.094 -0.064 0.000 1.083 334 V CA -0.815 61.450 62.300 -0.058 0.000 1.104 334 V CB 0.145 31.947 31.823 -0.035 0.000 1.027 334 V HN 1.020 9.210 8.190 -0.000 0.000 0.483 335 N N 1.667 120.335 118.700 -0.052 0.000 2.307 335 N HA -0.039 4.701 4.740 0.000 0.000 0.230 335 N C 0.798 176.277 175.510 -0.052 0.000 1.297 335 N CA 1.092 54.110 53.050 -0.052 0.000 0.884 335 N CB -0.041 38.421 38.487 -0.042 0.000 1.115 335 N HN 1.010 9.390 8.380 -0.000 0.000 0.436 336 N N -1.820 116.848 118.700 -0.052 0.000 2.922 336 N HA -0.225 4.515 4.740 0.000 0.000 0.231 336 N C -0.792 174.681 175.510 -0.062 0.000 0.889 336 N CA 1.078 54.098 53.050 -0.050 0.000 1.027 336 N CB -1.119 37.345 38.487 -0.038 0.000 1.059 336 N HN 0.322 8.703 8.380 -0.000 0.000 0.613 337 C N -0.300 118.953 119.300 -0.078 0.000 2.423 337 C HA 0.797 5.257 4.460 0.000 0.000 0.378 337 C C 1.316 176.214 174.990 -0.153 0.000 1.244 337 C CA -0.847 58.110 59.018 -0.102 0.000 1.978 337 C CB 1.116 28.802 27.740 -0.090 0.000 2.252 337 C HN 0.248 8.478 8.230 -0.000 0.000 0.526 338 V N -0.080 119.701 119.914 -0.221 0.000 3.262 338 V HA 0.795 4.915 4.120 0.000 0.000 0.313 338 V C -0.056 175.755 176.094 -0.471 0.000 1.070 338 V CA -0.037 62.063 62.300 -0.334 0.000 1.049 338 V CB 1.432 33.009 31.823 -0.410 0.000 1.157 338 V HN 0.819 9.009 8.190 -0.000 0.000 0.454 339 S N -0.311 115.069 115.700 -0.534 0.000 2.568 339 S HA 0.775 5.245 4.470 0.000 0.000 0.293 339 S C -1.646 172.499 174.600 -0.759 0.000 1.089 339 S CA -0.352 57.522 58.200 -0.543 0.000 0.945 339 S CB 1.346 64.375 63.200 -0.286 0.000 1.077 339 S HN 0.659 8.969 8.310 -0.000 0.000 0.485 340 Y N 2.121 122.066 120.300 -0.592 0.000 2.352 340 Y HA 0.566 5.116 4.550 0.000 0.000 0.339 340 Y C 0.497 176.033 175.900 -0.606 0.000 0.992 340 Y CA -0.794 56.797 58.100 -0.848 0.000 1.100 340 Y CB 1.201 38.480 38.460 -1.969 0.000 1.192 340 Y HN 0.507 8.787 8.280 -0.000 0.000 0.458 341 R N 3.351 123.774 120.500 -0.129 0.000 2.473 341 R HA 0.347 4.687 4.340 0.000 0.000 0.303 341 R C -1.481 174.861 176.300 0.071 0.000 1.002 341 R CA -0.670 55.428 56.100 -0.004 0.000 0.884 341 R CB 0.811 31.111 30.300 0.000 0.000 1.173 341 R HN 0.672 8.942 8.270 -0.000 0.000 0.464 342 N N 6.058 124.851 118.700 0.155 0.000 2.401 342 N HA 0.120 4.860 4.740 0.000 0.000 0.255 342 N C -1.711 173.859 175.510 0.101 0.000 1.110 342 N CA -2.130 51.012 53.050 0.153 0.000 0.949 342 N CB 1.288 39.900 38.487 0.208 0.000 1.110 342 N HN 0.469 8.849 8.380 -0.000 0.000 0.490 343 P HA -0.065 4.355 4.420 -0.000 0.000 0.234 343 P C 0.023 177.354 177.300 0.052 0.000 1.162 343 P CA 0.656 63.788 63.100 0.053 0.000 0.759 343 P CB 0.130 31.855 31.700 0.041 0.000 0.813 344 A N -0.206 122.651 122.820 0.062 0.000 2.431 344 A HA 0.176 4.496 4.320 0.000 0.000 0.239 344 A C 1.144 178.761 177.584 0.055 0.000 1.230 344 A CA -0.017 52.051 52.037 0.052 0.000 0.928 344 A CB 0.060 19.088 19.000 0.047 0.000 1.006 344 A HN 0.285 8.435 8.150 -0.000 0.000 0.520 345 E N -2.432 117.811 120.200 0.072 0.000 2.436 345 E HA 0.394 4.744 4.350 0.000 0.000 0.167 345 E C 0.574 177.226 176.600 0.088 0.000 0.898 345 E CA -0.004 56.438 56.400 0.071 0.000 1.354 345 E CB -0.515 29.227 29.700 0.069 0.000 1.442 345 E HN 1.165 9.525 8.360 -0.000 0.000 0.671 346 G N 1.631 110.491 108.800 0.100 0.000 2.483 346 G HA2 -0.130 3.830 3.960 0.000 0.000 0.521 346 G HA3 -0.130 3.830 3.960 0.000 0.000 0.521 346 G C -0.121 174.876 174.900 0.161 0.000 1.278 346 G CA -0.461 44.704 45.100 0.108 0.000 0.965 346 G HN 0.538 8.828 8.290 -0.000 0.000 0.504 347 T N -1.716 112.931 114.554 0.156 0.000 2.889 347 T HA 0.445 4.795 4.350 0.000 0.000 0.291 347 T C 1.309 176.213 174.700 0.340 0.000 0.995 347 T CA 0.586 62.801 62.100 0.192 0.000 1.092 347 T CB 1.067 70.017 68.868 0.138 0.000 0.954 347 T HN 0.741 8.981 8.240 -0.000 0.000 0.506 348 W N 1.116 122.506 121.300 0.151 0.000 2.301 348 W HA -0.155 4.505 4.660 -0.000 0.000 0.325 348 W C 2.125 178.747 176.519 0.171 0.000 1.250 348 W CA 1.078 58.512 57.345 0.149 0.000 1.261 348 W CB -1.731 27.837 29.460 0.180 0.000 1.157 348 W HN 0.932 9.112 8.180 -0.000 0.000 0.473 349 Y N 0.780 121.269 120.300 0.316 0.000 2.030 349 Y HA -0.289 4.261 4.550 0.000 0.000 0.274 349 Y C 2.432 178.417 175.900 0.143 0.000 1.153 349 Y CA 2.092 60.307 58.100 0.192 0.000 1.115 349 Y CB -1.042 37.496 38.460 0.129 0.000 0.969 349 Y HN -0.234 8.046 8.280 -0.000 0.000 0.488 350 I N 0.516 121.123 120.570 0.062 0.000 2.163 350 I HA -0.336 3.834 4.170 0.000 0.000 0.243 350 I C 2.336 178.418 176.117 -0.057 0.000 1.085 350 I CA 1.537 62.780 61.300 -0.094 0.000 1.347 350 I CB -1.523 36.497 38.000 0.034 0.000 1.044 350 I HN 0.400 8.610 8.210 -0.000 0.000 0.408 351 Q N 0.644 120.472 119.800 0.046 0.000 2.061 351 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 351 Q C 2.447 178.454 176.000 0.012 0.000 0.984 351 Q CA 1.969 57.799 55.803 0.044 0.000 0.846 351 Q CB -0.654 28.141 28.738 0.094 0.000 0.902 351 Q HN 0.488 8.758 8.270 -0.000 0.000 0.421 352 S N 1.407 117.123 115.700 0.028 0.000 2.368 352 S HA -0.132 4.338 4.470 0.000 0.000 0.225 352 S C 1.942 176.514 174.600 -0.046 0.000 1.030 352 S CA 0.921 59.129 58.200 0.014 0.000 0.999 352 S CB -0.394 62.850 63.200 0.072 0.000 0.844 352 S HN 0.230 8.540 8.310 -0.000 0.000 0.459 353 L N 1.856 122.985 121.223 -0.156 0.000 2.013 353 L HA -0.162 4.178 4.340 0.000 0.000 0.212 353 L C 2.331 179.144 176.870 -0.096 0.000 1.073 353 L CA 1.551 56.263 54.840 -0.214 0.000 0.753 353 L CB -1.266 40.526 42.059 -0.446 0.000 0.890 353 L HN 0.355 8.585 8.230 -0.000 0.000 0.432 354 C N -0.959 118.296 119.300 -0.075 0.000 2.455 354 C HA -0.192 4.268 4.460 0.000 0.000 0.281 354 C C 2.711 177.690 174.990 -0.017 0.000 1.237 354 C CA 1.066 60.064 59.018 -0.034 0.000 1.726 354 C CB -0.906 26.819 27.740 -0.025 0.000 2.068 354 C HN 0.660 8.890 8.230 -0.000 0.000 0.466 355 Q N 0.398 120.190 119.800 -0.014 0.000 2.103 355 Q HA -0.274 4.066 4.340 0.000 0.000 0.213 355 Q C 2.352 178.348 176.000 -0.007 0.000 1.008 355 Q CA 2.437 58.236 55.803 -0.007 0.000 0.879 355 Q CB -0.306 28.430 28.738 -0.003 0.000 0.946 355 Q HN 0.630 8.900 8.270 -0.000 0.000 0.413 356 S N 0.114 115.809 115.700 -0.008 0.000 2.368 356 S HA -0.088 4.382 4.470 0.000 0.000 0.225 356 S C 1.864 176.464 174.600 -0.000 0.000 1.030 356 S CA 0.709 58.906 58.200 -0.006 0.000 0.999 356 S CB -0.159 63.039 63.200 -0.004 0.000 0.844 356 S HN 0.316 8.626 8.310 -0.000 0.000 0.459 357 L N 1.273 122.499 121.223 0.006 0.000 1.970 357 L HA -0.199 4.141 4.340 0.000 0.000 0.212 357 L C 2.599 179.489 176.870 0.033 0.000 1.071 357 L CA 1.700 56.560 54.840 0.033 0.000 0.751 357 L CB -0.442 41.644 42.059 0.045 0.000 0.889 357 L HN 0.354 8.584 8.230 -0.000 0.000 0.432 358 R N -0.437 120.073 120.500 0.017 0.000 2.152 358 R HA -0.155 4.185 4.340 0.000 0.000 0.232 358 R C 1.878 178.182 176.300 0.008 0.000 1.117 358 R CA 1.272 57.379 56.100 0.012 0.000 0.981 358 R CB -0.427 29.875 30.300 0.003 0.000 0.870 358 R HN 0.465 8.735 8.270 -0.000 0.000 0.451 359 E N 0.547 120.749 120.200 0.002 0.000 2.014 359 E HA -0.035 4.315 4.350 0.000 0.000 0.190 359 E C 2.158 178.755 176.600 -0.005 0.000 0.980 359 E CA 0.594 56.991 56.400 -0.004 0.000 0.807 359 E CB 0.150 29.843 29.700 -0.011 0.000 0.770 359 E HN 0.214 8.574 8.360 -0.000 0.000 0.451 360 R N 0.523 121.019 120.500 -0.006 0.000 2.092 360 R HA -0.012 4.328 4.340 0.000 0.000 0.231 360 R C 2.113 178.411 176.300 -0.003 0.000 1.119 360 R CA 0.557 56.650 56.100 -0.012 0.000 0.970 360 R CB -1.376 28.911 30.300 -0.021 0.000 0.864 360 R HN 0.232 8.502 8.270 -0.000 0.000 0.440 361 C N 2.844 122.154 119.300 0.016 0.000 2.436 361 C HA -0.008 4.453 4.460 0.000 0.000 0.321 361 C C 1.174 176.181 174.990 0.028 0.000 1.544 361 C CA -0.045 58.996 59.018 0.038 0.000 1.577 361 C CB -1.966 25.829 27.740 0.092 0.000 1.456 361 C HN 0.444 8.674 8.230 -0.000 0.000 0.624 362 R N -0.383 120.115 120.500 -0.003 0.000 3.894 362 R HA -0.315 4.025 4.340 0.000 0.000 0.271 362 R C 1.447 177.739 176.300 -0.012 0.000 1.301 362 R CA 1.195 57.290 56.100 -0.010 0.000 0.951 362 R CB -2.208 28.083 30.300 -0.015 0.000 1.248 362 R HN 0.915 9.185 8.270 -0.000 0.000 0.571 363 G N 0.577 109.372 108.800 -0.009 0.000 2.143 363 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 363 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 363 G C -0.242 174.637 174.900 -0.034 0.000 0.991 363 G CA 0.298 45.389 45.100 -0.015 0.000 0.689 363 G HN 0.432 8.722 8.290 -0.000 0.000 0.522 364 D N 1.246 121.623 120.400 -0.039 0.000 2.389 364 D HA 0.256 4.896 4.640 0.000 0.000 0.247 364 D C 0.805 177.050 176.300 -0.092 0.000 1.128 364 D CA 0.066 54.032 54.000 -0.057 0.000 0.884 364 D CB 0.978 41.749 40.800 -0.048 0.000 1.194 364 D HN 0.501 8.871 8.370 -0.000 0.000 0.441 365 D N 2.409 122.745 120.400 -0.108 0.000 2.400 365 D HA -0.127 4.513 4.640 0.000 0.000 0.238 365 D C 1.155 177.344 176.300 -0.186 0.000 1.157 365 D CA -0.600 53.305 54.000 -0.159 0.000 0.889 365 D CB 1.076 41.791 40.800 -0.142 0.000 1.199 365 D HN 0.115 8.485 8.370 -0.000 0.000 0.436 366 I N 2.451 122.860 120.570 -0.269 0.000 2.286 366 I HA -0.242 3.928 4.170 0.000 0.000 0.248 366 I C 2.114 178.127 176.117 -0.174 0.000 1.115 366 I CA 0.675 61.822 61.300 -0.255 0.000 1.392 366 I CB -0.554 37.232 38.000 -0.357 0.000 1.065 366 I HN 0.476 8.686 8.210 -0.000 0.000 0.418 367 L N 0.472 121.569 121.223 -0.210 0.000 2.017 367 L HA -0.202 4.138 4.340 0.000 0.000 0.208 367 L C 2.602 179.414 176.870 -0.096 0.000 1.073 367 L CA 1.902 56.629 54.840 -0.189 0.000 0.745 367 L CB -1.635 40.249 42.059 -0.292 0.000 0.894 367 L HN 0.194 8.424 8.230 -0.000 0.000 0.432 368 T N -0.166 114.331 114.554 -0.095 0.000 2.635 368 T HA -0.224 4.126 4.350 0.000 0.000 0.267 368 T C 1.976 176.654 174.700 -0.036 0.000 1.040 368 T CA 1.915 63.981 62.100 -0.056 0.000 1.156 368 T CB -0.325 68.505 68.868 -0.062 0.000 0.863 368 T HN 0.161 8.401 8.240 -0.000 0.000 0.430 369 I N 0.696 121.237 120.570 -0.049 0.000 2.099 369 I HA -0.138 4.032 4.170 0.000 0.000 0.239 369 I C 2.384 178.506 176.117 0.008 0.000 1.066 369 I CA 1.244 62.529 61.300 -0.025 0.000 1.324 369 I CB -0.473 37.507 38.000 -0.034 0.000 1.037 369 I HN 0.171 8.381 8.210 -0.000 0.000 0.401 370 L N -0.136 121.094 121.223 0.011 0.000 2.129 370 L HA -0.279 4.061 4.340 0.000 0.000 0.212 370 L C 2.545 179.471 176.870 0.093 0.000 1.087 370 L CA 1.581 56.462 54.840 0.068 0.000 0.757 370 L CB -0.818 41.284 42.059 0.071 0.000 0.896 370 L HN 0.357 8.587 8.230 -0.000 0.000 0.434 371 T N -1.100 113.491 114.554 0.061 0.000 2.708 371 T HA -0.256 4.094 4.350 0.000 0.000 0.266 371 T C 1.756 176.524 174.700 0.113 0.000 1.037 371 T CA 1.655 63.805 62.100 0.083 0.000 1.146 371 T CB -0.083 68.817 68.868 0.054 0.000 0.865 371 T HN 0.420 8.660 8.240 -0.000 0.000 0.435 372 E N 0.521 120.768 120.200 0.078 0.000 2.077 372 E HA -0.124 4.226 4.350 0.000 0.000 0.193 372 E C 2.155 178.840 176.600 0.141 0.000 0.989 372 E CA 0.969 57.419 56.400 0.083 0.000 0.800 372 E CB -0.111 29.594 29.700 0.008 0.000 0.746 372 E HN 0.248 8.608 8.360 -0.000 0.000 0.452 373 V N 1.912 121.898 119.914 0.121 0.000 2.469 373 V HA -0.258 3.862 4.120 0.000 0.000 0.251 373 V C 2.074 178.293 176.094 0.208 0.000 1.064 373 V CA 1.816 64.205 62.300 0.149 0.000 1.066 373 V CB -0.692 31.213 31.823 0.137 0.000 0.667 373 V HN 0.333 8.523 8.190 -0.000 0.000 0.461 374 N N -0.846 117.973 118.700 0.199 0.000 2.142 374 N HA -0.163 4.577 4.740 0.000 0.000 0.186 374 N C 1.650 177.265 175.510 0.175 0.000 1.023 374 N CA 1.495 54.654 53.050 0.181 0.000 0.852 374 N CB -0.381 38.195 38.487 0.149 0.000 0.998 374 N HN 0.631 9.011 8.380 -0.000 0.000 0.424 375 Y N 2.368 122.707 120.300 0.064 0.000 2.062 375 Y HA -0.182 4.368 4.550 0.000 0.000 0.272 375 Y C 2.139 178.062 175.900 0.039 0.000 1.117 375 Y CA 1.659 59.785 58.100 0.044 0.000 1.095 375 Y CB -0.446 38.031 38.460 0.028 0.000 0.985 375 Y HN -0.048 8.232 8.280 -0.000 0.000 0.479 376 E N 0.022 120.464 120.200 0.404 0.000 2.113 376 E HA -0.258 4.092 4.350 0.000 0.000 0.210 376 E C 2.372 179.025 176.600 0.088 0.000 1.040 376 E CA 1.983 58.520 56.400 0.229 0.000 0.847 376 E CB -1.259 28.528 29.700 0.146 0.000 0.755 376 E HN 0.454 8.814 8.360 -0.000 0.000 0.459 377 V N 1.433 121.425 119.914 0.129 0.000 2.392 377 V HA -0.226 3.894 4.120 0.000 0.000 0.249 377 V C 2.424 178.575 176.094 0.095 0.000 1.059 377 V CA 1.884 64.276 62.300 0.155 0.000 1.051 377 V CB -0.616 31.379 31.823 0.287 0.000 0.658 377 V HN 0.171 8.361 8.190 -0.000 0.000 0.455 378 S N 0.020 115.739 115.700 0.032 0.000 2.400 378 S HA -0.095 4.375 4.470 0.000 0.000 0.232 378 S C 1.034 175.585 174.600 -0.082 0.000 1.025 378 S CA 0.830 59.012 58.200 -0.029 0.000 0.993 378 S CB -0.368 62.753 63.200 -0.131 0.000 0.808 378 S HN 0.659 8.969 8.310 -0.000 0.000 0.478 382 M N -0.780 118.846 119.600 0.043 0.000 2.136 382 M HA -0.178 4.302 4.480 0.000 0.000 0.194 382 M C -0.182 176.161 176.300 0.072 0.000 0.337 382 M CA 1.141 56.468 55.300 0.044 0.000 0.385 382 M CB -2.312 30.308 32.600 0.033 0.000 1.066 382 M HN 0.158 8.448 8.290 -0.000 0.000 0.943 383 G N 1.134 109.996 108.800 0.104 0.000 2.488 383 G HA2 0.770 4.731 3.960 0.000 0.000 0.318 383 G HA3 0.770 4.731 3.960 0.000 0.000 0.318 383 G C -0.362 174.684 174.900 0.244 0.000 1.188 383 G CA -0.860 44.350 45.100 0.183 0.000 0.944 383 G HN 0.458 8.748 8.290 -0.000 0.000 0.495 384 K N -0.942 119.640 120.400 0.303 0.000 2.399 384 K HA 0.508 4.828 4.320 0.000 0.000 0.260 384 K C -1.137 175.695 176.600 0.387 0.000 1.049 384 K CA -0.786 55.709 56.287 0.346 0.000 0.890 384 K CB 2.465 35.077 32.500 0.187 0.000 1.430 384 K HN 0.629 8.879 8.250 -0.000 0.000 0.459 385 Q N 1.107 121.130 119.800 0.373 0.000 2.268 385 Q HA 0.442 4.782 4.340 0.000 0.000 0.266 385 Q C -1.819 174.286 176.000 0.176 0.000 1.006 385 Q CA -0.608 55.334 55.803 0.231 0.000 0.824 385 Q CB 1.762 30.677 28.738 0.296 0.000 1.306 385 Q HN 0.453 8.723 8.270 -0.000 0.000 0.424 386 M N 5.871 125.513 119.600 0.070 0.000 2.027 386 M HA 0.516 4.996 4.480 0.000 0.000 0.329 386 M C -2.606 173.694 176.300 -0.001 0.000 0.971 386 M CA -2.114 53.215 55.300 0.048 0.000 0.933 386 M CB 1.485 34.103 32.600 0.029 0.000 1.392 386 M HN 0.418 8.708 8.290 -0.000 0.000 0.394 387 P HA 0.172 4.592 4.420 -0.000 0.000 0.272 387 P C -1.669 175.612 177.300 -0.032 0.000 1.223 387 P CA -0.230 62.814 63.100 -0.093 0.000 0.784 387 P CB 0.504 32.185 31.700 -0.031 0.000 0.923 388 Q N 2.717 122.479 119.800 -0.062 0.000 2.650 388 Q HA 0.305 4.645 4.340 0.000 0.000 0.239 388 Q C -2.812 173.205 176.000 0.028 0.000 0.893 388 Q CA -1.885 53.919 55.803 0.001 0.000 0.755 388 Q CB 1.633 30.364 28.738 -0.012 0.000 1.349 388 Q HN 0.261 8.531 8.270 -0.000 0.000 0.461 389 P HA 0.258 4.678 4.420 -0.000 0.000 0.285 389 P C -0.787 176.619 177.300 0.176 0.000 1.259 389 P CA 0.038 63.224 63.100 0.144 0.000 0.794 389 P CB 1.884 33.690 31.700 0.178 0.000 0.940 393 T N 2.005 116.786 114.554 0.378 0.000 3.262 393 T HA 0.342 4.692 4.350 0.000 0.000 0.300 393 T C 0.015 174.916 174.700 0.336 0.000 0.959 393 T CA -0.249 61.997 62.100 0.244 0.000 0.936 393 T CB -0.212 68.777 68.868 0.201 0.000 1.169 393 T HN 0.492 8.732 8.240 -0.000 0.000 0.532 394 L N 1.348 122.854 121.223 0.471 0.000 2.529 394 L HA 0.197 4.537 4.340 0.000 0.000 0.287 394 L C 1.502 178.498 176.870 0.210 0.000 1.241 394 L CA 0.531 55.510 54.840 0.232 0.000 0.857 394 L CB 0.428 42.523 42.059 0.060 0.000 1.113 394 L HN 0.083 8.313 8.230 -0.000 0.000 0.504 395 R N 1.059 121.625 120.500 0.111 0.000 2.437 395 R HA 0.161 4.501 4.340 0.000 0.000 0.257 395 R C -0.531 175.800 176.300 0.052 0.000 0.927 395 R CA 0.109 56.263 56.100 0.091 0.000 1.078 395 R CB 0.486 30.827 30.300 0.070 0.000 1.161 395 R HN 0.567 8.837 8.270 -0.000 0.000 0.529 396 K N -0.570 119.843 120.400 0.022 0.000 2.548 396 K HA 0.325 4.645 4.320 0.000 0.000 0.282 396 K C -1.078 175.491 176.600 -0.051 0.000 1.006 396 K CA -1.097 55.185 56.287 -0.008 0.000 0.892 396 K CB 0.975 33.471 32.500 -0.008 0.000 1.499 396 K HN -0.334 7.916 8.250 -0.000 0.000 0.433 397 K N 1.186 121.548 120.400 -0.063 0.000 2.485 397 K HA 0.058 4.378 4.320 0.000 0.000 0.277 397 K C -0.274 176.252 176.600 -0.123 0.000 0.990 397 K CA -0.198 56.026 56.287 -0.104 0.000 0.994 397 K CB 0.112 32.561 32.500 -0.085 0.000 0.906 397 K HN 0.547 8.797 8.250 -0.000 0.000 0.488 398 L N 4.748 125.858 121.223 -0.190 0.000 2.356 398 L HA 0.265 4.605 4.340 0.000 0.000 0.264 398 L C -0.867 175.779 176.870 -0.373 0.000 1.029 398 L CA -0.503 54.190 54.840 -0.245 0.000 0.897 398 L CB 1.295 43.187 42.059 -0.278 0.000 1.256 398 L HN 0.275 8.505 8.230 -0.000 0.000 0.444 399 V N 5.035 124.790 119.914 -0.264 0.000 2.732 399 V HA 0.563 4.683 4.120 0.000 0.000 0.310 399 V C -0.900 175.104 176.094 -0.151 0.000 1.053 399 V CA -0.425 61.724 62.300 -0.251 0.000 0.957 399 V CB 1.841 33.599 31.823 -0.108 0.000 1.018 399 V HN 0.511 8.701 8.190 -0.000 0.000 0.452 400 F N 5.722 125.655 119.950 -0.028 0.000 2.310 400 F HA 0.577 5.104 4.527 0.000 0.000 0.365 400 F C -1.479 174.308 175.800 -0.022 0.000 1.080 400 F CA -2.929 55.056 58.000 -0.024 0.000 1.187 400 F CB -0.181 38.805 39.000 -0.024 0.000 1.465 400 F HN 0.455 8.755 8.300 -0.000 0.000 0.496 401 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 401 P CA 0.000 63.149 63.100 0.082 0.000 0.800 401 P CB 0.000 31.731 31.700 0.051 0.000 0.726