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 1yse_1_A DATA FIRST_RESID 368 DATA SEQUENCE NTEVSSEIYQ WVRDELKRAG ISQAVFARVA FNRTQGLLSE ILRKEEDPKT DATA SEQUENCE ASQSLLVNLR AMQNFLQLPE AERDRIYQDE RERSLNAA 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 368 N HA 0.000 4.763 4.740 0.038 0.000 0.220 368 N C 0.000 175.539 175.510 0.048 0.000 1.280 368 N CA 0.000 53.072 53.050 0.037 0.000 0.885 368 N CB 0.000 38.503 38.487 0.027 0.000 1.341 369 T N 1.687 116.267 114.554 0.045 0.000 3.714 369 T HA 0.275 4.665 4.350 0.067 0.000 0.309 369 T C -1.254 173.477 174.700 0.051 0.000 0.958 369 T CA 0.582 62.714 62.100 0.052 0.000 1.010 369 T CB 0.426 69.318 68.868 0.039 0.000 1.202 369 T HN -0.127 8.135 8.240 0.036 0.000 0.476 370 E N 1.855 122.084 120.200 0.048 0.000 2.303 370 E HA 0.227 4.601 4.350 0.039 0.000 0.254 370 E C -1.073 175.552 176.600 0.043 0.000 0.979 370 E CA -1.038 55.385 56.400 0.039 0.000 0.843 370 E CB 1.925 31.640 29.700 0.025 0.000 1.245 370 E HN -0.570 7.819 8.360 0.048 0.000 0.413 371 V N 2.246 122.177 119.914 0.029 0.000 2.381 371 V HA -0.095 4.041 4.120 0.027 0.000 0.257 371 V C -0.500 175.587 176.094 -0.013 0.000 1.057 371 V CA 0.716 63.024 62.300 0.013 0.000 1.013 371 V CB -0.414 31.413 31.823 0.008 0.000 1.069 371 V HN 0.255 8.460 8.190 0.025 0.000 0.484 372 S N 7.691 123.358 115.700 -0.055 0.000 2.758 372 S HA 0.300 4.748 4.470 -0.036 0.000 0.292 372 S C 0.817 175.348 174.600 -0.116 0.000 1.131 372 S CA -1.074 57.079 58.200 -0.078 0.000 0.997 372 S CB 2.068 65.216 63.200 -0.088 0.000 1.111 372 S HN -0.241 8.030 8.310 -0.065 0.000 0.552 373 S N 2.771 118.420 115.700 -0.086 0.000 2.469 373 S HA -0.268 4.295 4.470 0.155 0.000 0.238 373 S C 1.409 175.896 174.600 -0.187 0.000 0.998 373 S CA 3.151 61.334 58.200 -0.029 0.000 0.957 373 S CB -0.176 62.988 63.200 -0.060 0.000 0.764 373 S HN 0.478 8.741 8.310 -0.078 0.000 0.514 374 E N 1.455 121.379 120.200 -0.459 0.000 2.219 374 E HA -0.291 3.655 4.350 -0.674 0.000 0.198 374 E C 1.962 177.672 176.600 -1.482 0.000 0.998 374 E CA 2.543 58.352 56.400 -0.985 0.000 0.818 374 E CB -0.614 28.390 29.700 -1.160 0.000 0.741 374 E HN 0.236 8.329 8.360 -0.365 0.049 0.477 375 I N 0.301 120.287 120.570 -0.973 0.000 2.208 375 I HA -0.456 3.524 4.170 -0.318 0.000 0.245 375 I C 1.281 177.226 176.117 -0.286 0.000 1.097 375 I CA 2.734 63.723 61.300 -0.518 0.000 1.363 375 I CB -0.060 37.727 38.000 -0.356 0.000 1.051 375 I HN -0.597 7.159 8.210 -0.693 0.038 0.413 376 Y N -2.345 117.837 120.300 -0.196 0.000 2.263 376 Y HA -0.410 4.121 4.550 -0.031 0.000 0.292 376 Y C 2.295 178.146 175.900 -0.082 0.000 1.130 376 Y CA 3.481 61.525 58.100 -0.094 0.000 1.179 376 Y CB -0.563 37.839 38.460 -0.097 0.000 0.998 376 Y HN -0.548 7.621 8.280 -0.032 0.091 0.532 377 Q N -0.722 119.067 119.800 -0.018 0.000 2.167 377 Q HA -0.322 4.036 4.340 0.029 0.000 0.202 377 Q C 2.401 178.461 176.000 0.101 0.000 0.970 377 Q CA 3.135 58.929 55.803 -0.015 0.000 0.855 377 Q CB -0.148 28.533 28.738 -0.096 0.000 0.911 377 Q HN -0.660 7.464 8.270 -0.117 0.076 0.438 378 W N -0.692 120.635 121.300 0.046 0.000 2.381 378 W HA -0.192 4.490 4.660 0.036 0.000 0.301 378 W C 2.362 178.894 176.519 0.021 0.000 1.205 378 W CA 2.260 59.631 57.345 0.043 0.000 1.285 378 W CB -0.593 28.904 29.460 0.063 0.000 1.133 378 W HN 0.452 8.442 8.180 -0.124 0.116 0.521 379 V N -1.764 118.283 119.914 0.222 0.000 2.332 379 V HA -0.598 3.456 4.120 -0.111 0.000 0.248 379 V C 2.284 178.288 176.094 -0.149 0.000 1.055 379 V CA 4.406 66.683 62.300 -0.038 0.000 1.038 379 V CB -1.038 30.766 31.823 -0.031 0.000 0.651 379 V HN -0.596 7.729 8.190 0.226 0.000 0.450 380 R N -1.087 119.399 120.500 -0.023 0.000 2.092 380 R HA -0.278 4.019 4.340 -0.070 0.000 0.231 380 R C 2.418 178.710 176.300 -0.014 0.000 1.119 380 R CA 3.203 59.286 56.100 -0.029 0.000 0.970 380 R CB -0.654 29.652 30.300 0.010 0.000 0.864 380 R HN -0.708 7.577 8.270 0.039 0.008 0.440 381 D N -0.401 120.025 120.400 0.044 0.000 2.149 381 D HA -0.127 4.535 4.640 0.037 0.000 0.201 381 D C 2.335 178.655 176.300 0.034 0.000 0.972 381 D CA 3.346 57.380 54.000 0.057 0.000 0.835 381 D CB 0.089 40.962 40.800 0.122 0.000 0.966 381 D HN -0.326 8.011 8.370 0.088 0.086 0.476 382 E N 0.493 120.717 120.200 0.039 0.000 2.106 382 E HA -0.191 4.205 4.350 0.077 0.000 0.192 382 E C 2.672 179.258 176.600 -0.023 0.000 0.984 382 E CA 2.745 59.181 56.400 0.059 0.000 0.806 382 E CB -0.148 29.678 29.700 0.211 0.000 0.750 382 E HN 0.288 8.574 8.360 0.061 0.111 0.458 383 L N -1.972 119.159 121.223 -0.154 0.000 2.109 383 L HA -0.282 3.975 4.340 -0.138 0.000 0.207 383 L C 2.192 179.016 176.870 -0.076 0.000 1.086 383 L CA 3.159 57.904 54.840 -0.158 0.000 0.760 383 L CB -0.226 41.699 42.059 -0.223 0.000 0.910 383 L HN -0.015 8.100 8.230 -0.193 0.000 0.437 384 K N -1.701 118.668 120.400 -0.052 0.000 2.167 384 K HA -0.200 4.101 4.320 -0.032 0.000 0.203 384 K C 1.955 178.542 176.600 -0.021 0.000 1.052 384 K CA 2.040 58.309 56.287 -0.029 0.000 0.956 384 K CB -0.209 32.282 32.500 -0.015 0.000 0.735 384 K HN -0.555 7.664 8.250 -0.052 0.000 0.451 385 R N -2.401 118.090 120.500 -0.015 0.000 2.055 385 R HA -0.146 4.190 4.340 -0.007 0.000 0.226 385 R C 2.156 178.442 176.300 -0.024 0.000 1.135 385 R CA 1.926 58.021 56.100 -0.009 0.000 0.959 385 R CB 0.215 30.520 30.300 0.007 0.000 0.854 385 R HN -0.190 7.974 8.270 -0.012 0.099 0.431 386 A N -3.449 119.347 122.820 -0.039 0.000 1.873 386 A HA -0.085 4.190 4.320 -0.075 0.000 0.215 386 A C 0.339 177.862 177.584 -0.103 0.000 1.186 386 A CA 1.207 53.188 52.037 -0.094 0.000 0.616 386 A CB 0.751 19.640 19.000 -0.186 0.000 0.823 386 A HN -0.020 8.004 8.150 -0.024 0.112 0.442 387 G N -0.909 107.840 108.800 -0.085 0.000 2.545 387 G HA2 -0.296 3.712 3.960 -0.049 0.000 0.279 387 G HA3 -0.296 3.632 3.960 -0.053 0.000 0.279 387 G C -0.823 174.033 174.900 -0.075 0.000 1.131 387 G CA -0.087 44.974 45.100 -0.065 0.000 1.100 387 G HN -0.309 7.833 8.290 -0.077 0.102 0.525 388 I N -4.105 116.421 120.570 -0.074 0.000 3.145 388 I HA 0.482 4.629 4.170 -0.038 0.000 0.313 388 I C -1.334 174.788 176.117 0.009 0.000 1.122 388 I CA -2.266 59.007 61.300 -0.046 0.000 0.987 388 I CB 2.689 40.630 38.000 -0.097 0.000 1.236 388 I HN -0.615 7.553 8.210 -0.069 0.000 0.453 389 S N 1.976 117.698 115.700 0.036 0.000 2.603 389 S HA 0.066 4.554 4.470 0.030 0.000 0.268 389 S C 0.798 175.453 174.600 0.091 0.000 1.317 389 S CA -0.879 57.349 58.200 0.048 0.000 1.012 389 S CB 0.798 64.023 63.200 0.041 0.000 0.926 389 S HN -0.006 8.325 8.310 0.035 0.000 0.539 390 Q N 1.988 121.834 119.800 0.077 0.000 2.170 390 Q HA -0.330 4.099 4.340 0.149 0.000 0.203 390 Q C 2.283 178.353 176.000 0.117 0.000 0.976 390 Q CA 3.173 59.043 55.803 0.111 0.000 0.858 390 Q CB -0.265 28.520 28.738 0.078 0.000 0.907 390 Q HN 0.677 8.977 8.270 0.051 0.000 0.433 391 A N -1.571 121.290 122.820 0.068 0.000 1.933 391 A HA -0.191 4.130 4.320 0.002 0.000 0.218 391 A C 1.825 179.431 177.584 0.038 0.000 1.175 391 A CA 2.976 55.031 52.037 0.030 0.000 0.628 391 A CB -1.045 17.966 19.000 0.017 0.000 0.814 391 A HN 0.375 8.539 8.150 0.059 0.022 0.444 392 V N -1.207 118.767 119.914 0.099 0.000 2.273 392 V HA -0.369 3.794 4.120 0.073 0.000 0.242 392 V C 1.698 177.903 176.094 0.185 0.000 1.035 392 V CA 3.845 66.226 62.300 0.136 0.000 1.013 392 V CB -0.377 31.563 31.823 0.195 0.000 0.652 392 V HN -0.742 7.400 8.190 0.110 0.113 0.452 393 F N 0.598 120.641 119.950 0.156 0.000 2.202 393 F HA -0.392 4.352 4.527 0.362 0.000 0.301 393 F C 1.199 177.034 175.800 0.058 0.000 1.082 393 F CA 3.511 61.640 58.000 0.216 0.000 1.313 393 F CB -0.043 39.102 39.000 0.242 0.000 1.024 393 F HN -0.531 8.009 8.300 0.400 0.000 0.495 394 A N -2.071 120.849 122.820 0.167 0.000 2.016 394 A HA -0.184 4.115 4.320 -0.035 0.000 0.217 394 A C 1.816 179.135 177.584 -0.441 0.000 1.162 394 A CA 2.989 54.935 52.037 -0.153 0.000 0.662 394 A CB -0.851 18.052 19.000 -0.163 0.000 0.812 394 A HN 0.425 8.571 8.150 0.200 0.124 0.450 395 R N -1.605 118.737 120.500 -0.263 0.000 2.127 395 R HA -0.118 4.033 4.340 -0.315 0.000 0.217 395 R C 1.938 178.042 176.300 -0.327 0.000 1.074 395 R CA 2.492 58.430 56.100 -0.270 0.000 0.991 395 R CB 0.423 30.630 30.300 -0.155 0.000 0.895 395 R HN -0.574 7.482 8.270 -0.135 0.133 0.450 396 V N -6.089 113.574 119.914 -0.418 0.000 2.878 396 V HA -0.058 3.746 4.120 -0.528 0.000 0.250 396 V C 0.658 176.057 176.094 -1.158 0.000 1.075 396 V CA 1.851 63.724 62.300 -0.712 0.000 1.096 396 V CB 0.238 31.607 31.823 -0.757 0.000 0.724 396 V HN -0.146 7.846 8.190 -0.330 0.000 0.467 397 A N 0.947 123.225 122.820 -0.902 0.000 1.861 397 A HA -0.091 3.607 4.320 -1.037 0.000 0.212 397 A C -0.454 177.105 177.584 -0.043 0.000 1.199 397 A CA 1.919 53.604 52.037 -0.588 0.000 0.613 397 A CB 1.593 20.512 19.000 -0.134 0.000 0.846 397 A HN -0.278 7.386 8.150 -0.649 0.096 0.446 398 F N -5.904 113.900 119.950 -0.244 0.000 3.228 398 F HA 0.172 4.611 4.527 -0.147 0.000 0.390 398 F C -2.003 173.736 175.800 -0.101 0.000 1.235 398 F CA -2.903 55.016 58.000 -0.136 0.000 1.236 398 F CB -0.401 38.559 39.000 -0.066 0.000 1.855 398 F HN -0.744 7.410 8.300 -0.244 0.000 0.647 399 N N 3.619 122.192 118.700 -0.211 0.000 2.440 399 N HA -0.178 4.374 4.740 -0.313 0.000 0.265 399 N C -0.514 174.910 175.510 -0.143 0.000 1.239 399 N CA 1.267 54.184 53.050 -0.222 0.000 0.909 399 N CB 0.615 39.012 38.487 -0.149 0.000 1.066 399 N HN 0.343 8.633 8.380 -0.151 0.000 0.474 400 R N 4.044 124.439 120.500 -0.176 0.000 5.238 400 R HA 0.213 4.529 4.340 -0.041 0.000 0.061 400 R C -1.277 174.979 176.300 -0.074 0.000 0.721 400 R CA 0.293 56.349 56.100 -0.074 0.000 1.410 400 R CB 1.483 31.793 30.300 0.017 0.000 1.353 400 R HN 0.586 8.702 8.270 -0.256 0.000 0.401 401 T N -0.462 114.035 114.554 -0.096 0.000 3.435 401 T HA 0.172 4.483 4.350 -0.064 0.000 0.344 401 T C -1.436 173.223 174.700 -0.068 0.000 1.211 401 T CA -0.619 61.445 62.100 -0.060 0.000 1.104 401 T CB 1.792 70.654 68.868 -0.011 0.000 1.196 401 T HN -0.007 8.145 8.240 -0.147 0.000 0.471 402 Q N 4.766 124.529 119.800 -0.062 0.000 2.432 402 Q HA -0.179 4.120 4.340 -0.068 0.000 0.264 402 Q C 1.471 177.472 176.000 0.002 0.000 1.035 402 Q CA 2.220 57.998 55.803 -0.042 0.000 0.908 402 Q CB 0.388 29.108 28.738 -0.030 0.000 1.280 402 Q HN 0.410 8.645 8.270 -0.057 0.000 0.455 403 G N 2.112 110.928 108.800 0.026 0.000 2.284 403 G HA2 -0.388 3.601 3.960 0.047 0.000 0.230 403 G HA3 -0.388 3.594 3.960 0.036 0.000 0.230 403 G C 0.222 175.168 174.900 0.078 0.000 1.021 403 G CA -0.053 45.075 45.100 0.046 0.000 0.619 403 G HN 0.595 8.900 8.290 0.026 0.000 0.510 404 L N 2.288 123.571 121.223 0.100 0.000 2.093 404 L HA -0.174 4.238 4.340 0.120 0.000 0.208 404 L C 0.568 177.570 176.870 0.220 0.000 1.085 404 L CA 2.807 57.741 54.840 0.156 0.000 0.755 404 L CB 0.054 42.234 42.059 0.202 0.000 0.904 404 L HN -0.768 7.407 8.230 0.072 0.098 0.435 405 L N -2.845 118.553 121.223 0.291 0.000 2.187 405 L HA -0.425 4.167 4.340 0.420 0.000 0.213 405 L C 1.500 178.489 176.870 0.199 0.000 1.100 405 L CA 3.228 58.278 54.840 0.350 0.000 0.765 405 L CB -0.587 41.710 42.059 0.396 0.000 0.904 405 L HN 0.225 8.597 8.230 0.236 0.000 0.437 406 S N -1.585 114.200 115.700 0.141 0.000 2.368 406 S HA -0.351 4.174 4.470 0.093 0.000 0.224 406 S C 2.125 176.776 174.600 0.087 0.000 1.029 406 S CA 3.547 61.805 58.200 0.096 0.000 0.988 406 S CB -0.632 62.609 63.200 0.069 0.000 0.838 406 S HN -0.578 7.678 8.310 0.134 0.134 0.462 407 E N 1.868 122.122 120.200 0.089 0.000 2.106 407 E HA -0.248 4.133 4.350 0.053 0.000 0.192 407 E C 2.498 179.148 176.600 0.083 0.000 0.984 407 E CA 2.855 59.298 56.400 0.072 0.000 0.806 407 E CB -0.067 29.673 29.700 0.066 0.000 0.750 407 E HN -0.703 7.636 8.360 0.099 0.081 0.458 408 I N -0.633 120.009 120.570 0.119 0.000 2.394 408 I HA -0.386 3.865 4.170 0.134 0.000 0.251 408 I C 1.791 178.040 176.117 0.219 0.000 1.136 408 I CA 4.016 65.409 61.300 0.155 0.000 1.425 408 I CB -0.070 38.007 38.000 0.129 0.000 1.079 408 I HN -0.078 8.212 8.210 0.133 0.000 0.425 409 L N -1.344 119.985 121.223 0.177 0.000 2.209 409 L HA -0.244 4.275 4.340 0.299 0.000 0.207 409 L C 1.596 178.501 176.870 0.058 0.000 1.094 409 L CA 2.353 57.295 54.840 0.171 0.000 0.790 409 L CB -0.038 42.103 42.059 0.138 0.000 0.932 409 L HN -0.344 7.961 8.230 0.151 0.016 0.447 410 R N -0.954 119.570 120.500 0.041 0.000 2.066 410 R HA -0.290 4.050 4.340 -0.001 0.000 0.232 410 R C 1.956 178.236 176.300 -0.034 0.000 1.131 410 R CA 2.628 58.731 56.100 0.005 0.000 0.955 410 R CB 0.193 30.502 30.300 0.015 0.000 0.851 410 R HN -0.066 8.159 8.270 0.064 0.083 0.432 411 K N -3.434 116.946 120.400 -0.033 0.000 2.025 411 K HA -0.107 4.176 4.320 -0.061 0.000 0.207 411 K C 0.035 176.531 176.600 -0.172 0.000 1.049 411 K CA 1.264 57.509 56.287 -0.071 0.000 0.933 411 K CB 0.632 33.108 32.500 -0.039 0.000 0.714 411 K HN -0.601 7.650 8.250 0.001 0.000 0.438 412 E N -4.706 115.321 120.200 -0.288 0.000 2.637 412 E HA -0.367 3.161 4.350 -1.370 0.000 0.265 412 E C -1.558 174.634 176.600 -0.680 0.000 1.073 412 E CA 0.653 56.611 56.400 -0.736 0.000 0.778 412 E CB -1.470 27.940 29.700 -0.484 0.000 1.362 412 E HN -0.540 7.723 8.360 -0.162 0.000 0.413 413 E N -1.217 118.763 120.200 -0.366 0.000 2.384 413 E HA -0.138 4.107 4.350 -0.176 0.000 0.266 413 E C -0.494 176.028 176.600 -0.130 0.000 1.012 413 E CA 0.574 56.863 56.400 -0.185 0.000 0.901 413 E CB 0.802 30.464 29.700 -0.063 0.000 0.967 413 E HN -0.379 7.807 8.360 -0.247 0.026 0.435 414 D N 6.253 126.604 120.400 -0.082 0.000 2.382 414 D HA 0.070 4.750 4.640 0.066 0.000 0.245 414 D C -0.222 176.105 176.300 0.045 0.000 1.120 414 D CA -1.071 52.931 54.000 0.004 0.000 0.890 414 D CB -0.142 40.644 40.800 -0.024 0.000 1.201 414 D HN 0.176 8.489 8.370 -0.095 0.000 0.433 415 P HA -0.217 4.235 4.420 0.053 0.000 0.218 415 P C 1.538 178.852 177.300 0.023 0.000 1.146 415 P CA 1.965 65.093 63.100 0.048 0.000 0.813 415 P CB 0.250 31.971 31.700 0.036 0.000 0.778 416 K N -2.762 117.647 120.400 0.015 0.000 2.103 416 K HA -0.183 4.141 4.320 0.006 0.000 0.207 416 K C 0.893 177.495 176.600 0.003 0.000 1.048 416 K CA 2.485 58.776 56.287 0.006 0.000 0.930 416 K CB -0.344 32.156 32.500 -0.001 0.000 0.716 416 K HN 0.399 8.621 8.250 0.016 0.038 0.444 417 T N -2.864 111.691 114.554 0.001 0.000 3.331 417 T HA 0.109 4.459 4.350 -0.001 0.000 0.282 417 T C -1.448 173.253 174.700 0.003 0.000 1.010 417 T CA -0.937 61.162 62.100 -0.002 0.000 0.928 417 T CB 0.379 69.241 68.868 -0.011 0.000 1.154 417 T HN -0.367 7.760 8.240 0.002 0.114 0.516 418 A N 1.611 124.439 122.820 0.013 0.000 2.269 418 A HA 0.210 4.540 4.320 0.017 0.000 0.327 418 A C -1.063 176.531 177.584 0.016 0.000 1.112 418 A CA -0.842 51.207 52.037 0.021 0.000 0.865 418 A CB 1.411 20.436 19.000 0.041 0.000 1.227 418 A HN -0.591 7.389 8.150 0.014 0.178 0.498 419 S N -1.003 114.707 115.700 0.017 0.000 2.686 419 S HA 0.139 4.615 4.470 0.011 0.000 0.270 419 S C 1.348 175.955 174.600 0.012 0.000 1.194 419 S CA -0.512 57.696 58.200 0.013 0.000 0.990 419 S CB 0.989 64.198 63.200 0.015 0.000 1.029 419 S HN -0.051 8.272 8.310 0.022 0.000 0.560 420 Q N 1.713 121.519 119.800 0.010 0.000 2.020 420 Q HA -0.286 4.058 4.340 0.007 0.000 0.202 420 Q C 2.408 178.412 176.000 0.008 0.000 0.982 420 Q CA 3.867 59.675 55.803 0.008 0.000 0.838 420 Q CB -0.197 28.546 28.738 0.009 0.000 0.899 420 Q HN 0.681 8.957 8.270 0.011 0.000 0.423 421 S N -1.164 114.543 115.700 0.011 0.000 2.400 421 S HA -0.182 4.296 4.470 0.014 0.000 0.232 421 S C 1.732 176.333 174.600 0.002 0.000 1.025 421 S CA 2.577 60.785 58.200 0.013 0.000 0.993 421 S CB -0.372 62.842 63.200 0.023 0.000 0.808 421 S HN -0.085 8.233 8.310 0.014 0.000 0.478 422 L N 0.540 121.765 121.223 0.004 0.000 2.072 422 L HA -0.200 4.130 4.340 -0.016 0.000 0.205 422 L C 1.017 177.871 176.870 -0.026 0.000 1.079 422 L CA 2.904 57.742 54.840 -0.004 0.000 0.752 422 L CB -0.747 41.327 42.059 0.026 0.000 0.906 422 L HN -0.146 7.969 8.230 0.011 0.122 0.436 423 L N -1.761 119.455 121.223 -0.011 0.000 2.079 423 L HA -0.438 3.892 4.340 -0.017 0.000 0.210 423 L C 2.511 179.361 176.870 -0.033 0.000 1.081 423 L CA 3.433 58.263 54.840 -0.017 0.000 0.752 423 L CB -0.280 41.778 42.059 -0.002 0.000 0.896 423 L HN -0.260 7.969 8.230 -0.000 0.000 0.433 424 V N -1.268 118.629 119.914 -0.029 0.000 2.515 424 V HA -0.502 3.607 4.120 -0.019 0.000 0.250 424 V C 1.535 177.589 176.094 -0.067 0.000 1.058 424 V CA 4.992 67.276 62.300 -0.028 0.000 1.064 424 V CB -0.504 31.316 31.823 -0.005 0.000 0.675 424 V HN -0.329 7.835 8.190 -0.019 0.014 0.461 425 N N 0.051 118.677 118.700 -0.124 0.000 2.106 425 N HA -0.244 4.316 4.740 -0.300 0.000 0.188 425 N C 2.285 177.596 175.510 -0.331 0.000 1.029 425 N CA 3.501 56.371 53.050 -0.300 0.000 0.848 425 N CB -0.086 38.178 38.487 -0.372 0.000 1.007 425 N HN -0.908 7.296 8.380 -0.093 0.121 0.423 426 L N -1.189 119.892 121.223 -0.237 0.000 2.141 426 L HA -0.302 3.871 4.340 -0.278 0.000 0.209 426 L C 1.857 178.672 176.870 -0.093 0.000 1.094 426 L CA 2.876 57.589 54.840 -0.212 0.000 0.763 426 L CB -0.635 41.299 42.059 -0.209 0.000 0.908 426 L HN -0.215 7.903 8.230 -0.185 0.000 0.437 427 R N -0.800 119.663 120.500 -0.061 0.000 2.081 427 R HA -0.421 3.926 4.340 0.011 0.000 0.235 427 R C 2.273 178.578 176.300 0.010 0.000 1.131 427 R CA 3.696 59.790 56.100 -0.010 0.000 0.960 427 R CB -0.137 30.159 30.300 -0.007 0.000 0.856 427 R HN -0.245 7.880 8.270 -0.076 0.098 0.436 428 A N -1.147 121.667 122.820 -0.010 0.000 1.897 428 A HA -0.183 4.160 4.320 0.038 0.000 0.215 428 A C 2.374 179.996 177.584 0.064 0.000 1.181 428 A CA 2.885 54.938 52.037 0.025 0.000 0.620 428 A CB -0.729 18.292 19.000 0.035 0.000 0.821 428 A HN -0.504 7.617 8.150 -0.047 0.000 0.443 429 M N -2.054 117.565 119.600 0.032 0.000 2.213 429 M HA -0.477 4.116 4.480 0.189 0.000 0.263 429 M C 2.241 178.667 176.300 0.210 0.000 1.062 429 M CA 4.085 59.467 55.300 0.136 0.000 1.105 429 M CB -0.196 32.447 32.600 0.071 0.000 1.385 429 M HN -0.459 7.795 8.290 -0.061 0.000 0.417 430 Q N -0.015 119.879 119.800 0.156 0.000 2.049 430 Q HA -0.339 4.167 4.340 0.276 0.000 0.198 430 Q C 2.331 178.397 176.000 0.110 0.000 0.971 430 Q CA 3.738 59.653 55.803 0.187 0.000 0.833 430 Q CB -0.174 28.671 28.738 0.178 0.000 0.896 430 Q HN 0.008 8.219 8.270 0.094 0.116 0.434 431 N N -0.249 118.509 118.700 0.097 0.000 2.166 431 N HA -0.315 4.447 4.740 0.037 0.000 0.186 431 N C 2.267 177.833 175.510 0.092 0.000 1.019 431 N CA 3.517 56.610 53.050 0.071 0.000 0.856 431 N CB 0.053 38.580 38.487 0.066 0.000 0.993 431 N HN -0.696 7.741 8.380 0.095 0.000 0.426 432 F N 1.112 121.038 119.950 -0.041 0.000 2.186 432 F HA -0.268 4.201 4.527 -0.098 0.000 0.299 432 F C 1.333 177.092 175.800 -0.069 0.000 1.090 432 F CA 2.511 60.462 58.000 -0.083 0.000 1.307 432 F CB 0.139 39.059 39.000 -0.133 0.000 1.019 432 F HN -0.550 7.886 8.300 0.252 0.015 0.489 433 L N -2.898 118.292 121.223 -0.055 0.000 2.156 433 L HA -0.349 3.843 4.340 -0.247 0.000 0.208 433 L C 1.791 178.512 176.870 -0.249 0.000 1.095 433 L CA 2.036 56.773 54.840 -0.171 0.000 0.770 433 L CB -0.189 41.823 42.059 -0.078 0.000 0.914 433 L HN -0.618 7.591 8.230 0.111 0.088 0.439 434 Q N -3.043 116.649 119.800 -0.180 0.000 2.230 434 Q HA -0.246 3.963 4.340 -0.220 0.000 0.202 434 Q C 0.946 176.855 176.000 -0.153 0.000 0.963 434 Q CA 1.218 56.920 55.803 -0.169 0.000 0.866 434 Q CB 0.633 29.312 28.738 -0.098 0.000 0.931 434 Q HN -0.493 7.609 8.270 -0.103 0.106 0.452 435 L N -0.369 120.757 121.223 -0.161 0.000 2.492 435 L HA -0.135 4.143 4.340 -0.104 0.000 0.280 435 L C -1.741 175.023 176.870 -0.177 0.000 1.240 435 L CA -0.966 53.782 54.840 -0.154 0.000 0.831 435 L CB -0.372 41.588 42.059 -0.166 0.000 1.100 435 L HN -0.856 7.159 8.230 -0.162 0.119 0.505 436 P HA 0.050 4.406 4.420 -0.107 0.000 0.272 436 P C 0.374 177.597 177.300 -0.128 0.000 1.223 436 P CA -0.866 62.167 63.100 -0.112 0.000 0.784 436 P CB 0.980 32.635 31.700 -0.076 0.000 0.923 437 E N 2.860 123.001 120.200 -0.097 0.000 2.153 437 E HA -0.437 3.855 4.350 -0.096 0.000 0.194 437 E C 1.466 178.039 176.600 -0.046 0.000 0.988 437 E CA 3.767 60.124 56.400 -0.072 0.000 0.811 437 E CB -0.297 29.379 29.700 -0.039 0.000 0.746 437 E HN 0.502 8.811 8.360 -0.084 0.000 0.466 438 A N -2.374 120.420 122.820 -0.044 0.000 1.940 438 A HA -0.225 4.088 4.320 -0.011 0.000 0.219 438 A C 2.117 179.681 177.584 -0.034 0.000 1.176 438 A CA 3.003 55.023 52.037 -0.027 0.000 0.631 438 A CB -0.943 18.041 19.000 -0.026 0.000 0.814 438 A HN 0.274 8.372 8.150 -0.050 0.023 0.446 439 E N -1.476 118.687 120.200 -0.061 0.000 2.046 439 E HA -0.254 4.071 4.350 -0.042 0.000 0.190 439 E C 2.416 178.961 176.600 -0.091 0.000 0.982 439 E CA 2.575 58.936 56.400 -0.065 0.000 0.800 439 E CB -0.151 29.505 29.700 -0.072 0.000 0.756 439 E HN -0.597 7.707 8.360 -0.074 0.011 0.449 440 R N -1.547 118.855 120.500 -0.164 0.000 2.127 440 R HA -0.371 3.769 4.340 -0.332 0.000 0.238 440 R C 2.356 178.588 176.300 -0.113 0.000 1.134 440 R CA 3.271 59.203 56.100 -0.280 0.000 0.975 440 R CB -0.347 29.741 30.300 -0.353 0.000 0.865 440 R HN -0.692 7.472 8.270 -0.176 0.000 0.447 441 D N -1.010 119.413 120.400 0.039 0.000 2.117 441 D HA -0.210 4.590 4.640 0.266 0.000 0.197 441 D C 2.113 178.464 176.300 0.084 0.000 0.987 441 D CA 3.425 57.502 54.000 0.127 0.000 0.829 441 D CB -0.229 40.617 40.800 0.077 0.000 0.961 441 D HN 0.112 8.463 8.370 -0.001 0.019 0.460 442 R N -2.658 117.855 120.500 0.022 0.000 2.115 442 R HA -0.209 4.149 4.340 0.029 0.000 0.230 442 R C 2.535 178.839 176.300 0.006 0.000 1.111 442 R CA 2.651 58.760 56.100 0.014 0.000 0.976 442 R CB -0.276 30.022 30.300 -0.003 0.000 0.870 442 R HN -0.782 7.401 8.270 -0.000 0.086 0.445 443 I N -1.104 119.442 120.570 -0.039 0.000 2.333 443 I HA -0.392 3.753 4.170 -0.042 0.000 0.246 443 I C 0.926 177.030 176.117 -0.021 0.000 1.106 443 I CA 3.523 64.779 61.300 -0.072 0.000 1.411 443 I CB 0.149 38.064 38.000 -0.142 0.000 1.082 443 I HN -0.503 7.560 8.210 -0.066 0.107 0.420 444 Y N -3.301 117.044 120.300 0.076 0.000 2.242 444 Y HA -0.347 4.249 4.550 0.077 0.000 0.291 444 Y C 2.043 177.970 175.900 0.046 0.000 1.137 444 Y CA 1.833 59.977 58.100 0.073 0.000 1.181 444 Y CB -0.322 38.191 38.460 0.088 0.000 0.989 444 Y HN -0.196 7.949 8.280 -0.045 0.108 0.527 445 Q N -1.378 118.534 119.800 0.187 0.000 1.969 445 Q HA -0.198 4.208 4.340 0.110 0.000 0.198 445 Q C 0.014 176.058 176.000 0.074 0.000 0.978 445 Q CA 1.493 57.361 55.803 0.110 0.000 0.830 445 Q CB 0.410 29.195 28.738 0.079 0.000 0.896 445 Q HN -0.368 7.991 8.270 0.172 0.015 0.431 446 D N 0.538 120.970 120.400 0.052 0.000 2.383 446 D HA -0.184 4.472 4.640 0.027 0.000 0.275 446 D C -0.435 175.882 176.300 0.030 0.000 1.344 446 D CA 1.976 55.993 54.000 0.030 0.000 0.984 446 D CB -0.304 40.504 40.800 0.013 0.000 1.104 446 D HN -0.413 7.988 8.370 0.050 0.000 0.524 447 E N 2.512 122.730 120.200 0.029 0.000 2.717 447 E HA 0.056 4.418 4.350 0.020 0.000 0.204 447 E C 0.803 177.411 176.600 0.014 0.000 0.911 447 E CA 0.735 57.150 56.400 0.025 0.000 1.370 447 E CB 1.609 31.333 29.700 0.039 0.000 1.315 447 E HN -0.022 8.355 8.360 0.028 0.000 0.643 448 R N 1.657 122.166 120.500 0.014 0.000 4.390 448 R HA 0.099 4.443 4.340 0.006 0.000 0.229 448 R C 0.102 176.405 176.300 0.005 0.000 1.674 448 R CA -0.703 55.402 56.100 0.009 0.000 1.526 448 R CB -0.984 29.322 30.300 0.010 0.000 1.418 448 R HN 0.199 8.480 8.270 0.019 0.000 0.790 449 E N 0.886 121.087 120.200 0.002 0.000 2.085 449 E HA -0.312 4.039 4.350 0.001 0.000 0.194 449 E C 0.894 177.494 176.600 -0.001 0.000 0.994 449 E CA 2.504 58.904 56.400 -0.001 0.000 0.801 449 E CB 0.184 29.881 29.700 -0.005 0.000 0.743 449 E HN -0.320 7.979 8.360 0.001 0.061 0.453 450 R N 0.520 121.019 120.500 -0.002 0.000 4.394 450 R HA 0.031 4.370 4.340 -0.002 0.000 0.257 450 R C -1.325 174.975 176.300 -0.000 0.000 1.727 450 R CA -1.412 54.687 56.100 -0.002 0.000 1.497 450 R CB -1.309 28.989 30.300 -0.003 0.000 1.406 450 R HN 0.012 8.273 8.270 -0.002 0.008 0.745 451 S N 1.714 117.415 115.700 0.001 0.000 2.589 451 S HA -0.159 4.313 4.470 0.003 0.000 0.306 451 S C 0.388 174.988 174.600 0.002 0.000 1.221 451 S CA 0.638 58.839 58.200 0.002 0.000 1.159 451 S CB -0.069 63.133 63.200 0.004 0.000 0.990 451 S HN -0.427 7.797 8.310 0.001 0.087 0.514 452 L N 3.418 124.642 121.223 0.001 0.000 2.475 452 L HA 0.175 4.515 4.340 0.000 0.000 0.250 452 L C -0.441 176.430 176.870 0.001 0.000 1.224 452 L CA -0.095 54.746 54.840 0.001 0.000 0.821 452 L CB 0.379 42.438 42.059 0.001 0.000 1.141 452 L HN 0.002 8.233 8.230 0.002 0.000 0.494 453 N N -1.145 117.556 118.700 0.001 0.000 2.272 453 N HA 0.234 4.975 4.740 0.002 0.000 0.305 453 N C -0.723 174.788 175.510 0.001 0.000 1.103 453 N CA -0.437 52.614 53.050 0.001 0.000 0.791 453 N CB 2.067 40.554 38.487 0.001 0.000 1.356 453 N HN 0.051 8.432 8.380 0.001 0.000 0.486 454 A N 0.997 123.817 122.820 0.001 0.000 2.302 454 A HA 0.221 4.541 4.320 0.001 0.000 0.295 454 A C 0.062 177.647 177.584 0.001 0.000 1.235 454 A CA -0.331 51.706 52.037 0.001 0.000 0.876 454 A CB 0.311 19.312 19.000 0.002 0.000 1.133 454 A HN 0.227 8.378 8.150 0.002 0.000 0.533 455 A N 0.000 122.820 122.820 0.001 0.000 2.254 455 A HA 0.000 4.320 4.320 0.001 0.000 0.244 455 A CA 0.000 52.037 52.037 0.001 0.000 0.836 455 A CB 0.000 19.000 19.000 0.000 0.000 0.831 455 A HN 0.000 8.150 8.150 0.001 0.000 0.486