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 1vkr_1_A DATA FIRST_RESID 375 DATA SEQUENCE SHVRKIIVAC DAGMGSSAMG AGVLRKKIQD AGLSQISVTN SAINNLPPDV DATA SEQUENCE DLVITHRDLT ERAMRQVPQA QHISLTNFLD SGLYTSLTER LVAAQRH 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 375 S HA 0.000 4.492 4.470 0.036 0.000 0.327 375 S C 0.000 174.592 174.600 -0.013 0.000 1.055 375 S CA 0.000 58.211 58.200 0.018 0.000 1.107 375 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 376 H N 3.635 122.704 119.070 -0.001 0.000 2.481 376 H HA 0.291 4.848 4.556 0.002 0.000 0.333 376 H C -1.148 174.180 175.328 -0.001 0.000 1.066 376 H CA -0.413 55.635 56.048 0.001 0.000 1.209 376 H CB 2.147 31.911 29.762 0.003 0.000 1.445 376 H HN -0.036 8.348 8.280 0.173 0.000 0.488 377 V N 5.126 125.091 119.914 0.084 0.000 2.425 377 V HA -0.287 4.111 4.120 0.039 -0.254 0.276 377 V C -0.105 176.045 176.094 0.094 0.000 1.017 377 V CA 0.812 63.149 62.300 0.062 0.000 1.062 377 V CB -0.430 31.409 31.823 0.026 0.000 0.997 377 V HN 0.461 8.651 8.190 -0.001 0.000 0.476 378 R N 3.348 123.887 120.500 0.064 0.000 2.526 378 R HA 0.251 4.621 4.340 0.050 0.000 0.346 378 R C -0.976 175.342 176.300 0.029 0.000 0.926 378 R CA -0.652 55.477 56.100 0.048 0.000 1.147 378 R CB 1.595 31.919 30.300 0.040 0.000 1.629 378 R HN -0.350 8.100 8.270 0.050 -0.150 0.516 379 K N 1.991 122.405 120.400 0.024 0.000 2.307 379 K HA 0.437 4.768 4.320 0.018 0.000 0.263 379 K C -2.445 174.162 176.600 0.013 0.000 0.973 379 K CA -0.621 55.676 56.287 0.017 0.000 0.846 379 K CB 2.203 34.711 32.500 0.014 0.000 1.100 379 K HN -0.571 7.694 8.250 0.025 0.000 0.438 380 I N 5.532 126.113 120.570 0.019 0.000 2.466 380 I HA 0.384 4.733 4.170 0.015 -0.170 0.289 380 I C -1.877 174.258 176.117 0.030 0.000 1.026 380 I CA -0.958 60.356 61.300 0.023 0.000 1.078 380 I CB 3.264 41.283 38.000 0.032 0.000 1.249 380 I HN 0.054 8.276 8.210 0.020 0.000 0.429 381 I N 6.661 127.251 120.570 0.034 0.000 2.582 381 I HA 0.881 5.320 4.170 0.042 -0.244 0.292 381 I C -2.360 173.793 176.117 0.061 0.000 1.066 381 I CA -2.546 58.780 61.300 0.043 0.000 1.053 381 I CB 4.691 42.714 38.000 0.037 0.000 1.241 381 I HN 0.100 8.326 8.210 0.028 0.000 0.421 382 V N 8.666 128.622 119.914 0.070 0.000 2.435 382 V HA 0.761 5.163 4.120 0.100 -0.221 0.290 382 V C -1.880 174.265 176.094 0.084 0.000 1.030 382 V CA -2.147 60.208 62.300 0.091 0.000 0.881 382 V CB 1.520 33.407 31.823 0.108 0.000 0.983 382 V HN -0.108 8.118 8.190 0.061 0.000 0.445 383 A N 7.011 129.888 122.820 0.095 0.000 2.449 383 A HA 1.197 5.751 4.320 0.071 -0.192 0.302 383 A C -1.793 175.848 177.584 0.096 0.000 1.048 383 A CA -1.823 50.264 52.037 0.083 0.000 0.708 383 A CB 3.651 22.697 19.000 0.077 0.000 1.274 383 A HN 0.119 8.334 8.150 0.107 0.000 0.410 384 C N 1.255 120.603 119.300 0.080 0.000 3.340 384 C HA 0.393 4.913 4.460 0.099 0.000 0.333 384 C C -1.128 173.896 174.990 0.055 0.000 1.464 384 C CA -2.532 56.537 59.018 0.085 0.000 1.337 384 C CB 3.438 31.240 27.740 0.103 0.000 1.740 384 C HN -0.050 8.219 8.230 0.064 0.000 0.450 385 D N -0.039 120.390 120.400 0.048 0.000 2.264 385 D HA -0.291 4.366 4.640 0.029 0.000 0.208 385 D C -0.316 175.995 176.300 0.019 0.000 0.966 385 D CA 2.473 56.491 54.000 0.030 0.000 0.864 385 D CB -0.585 40.230 40.800 0.024 0.000 0.933 385 D HN 0.308 8.712 8.370 0.056 0.000 0.499 386 A N -1.606 121.224 122.820 0.016 0.000 2.095 386 A HA 0.113 4.434 4.320 0.001 0.000 0.212 386 A C 1.054 178.642 177.584 0.006 0.000 1.162 386 A CA 0.085 52.123 52.037 0.003 0.000 0.753 386 A CB 0.694 19.686 19.000 -0.014 0.000 0.840 386 A HN -0.630 7.501 8.150 0.023 0.033 0.468 387 G N -2.334 106.477 108.800 0.018 0.000 2.212 387 G HA2 -0.415 3.563 3.960 0.031 0.000 0.267 387 G HA3 -0.415 3.556 3.960 0.018 0.000 0.267 387 G C -1.175 173.731 174.900 0.011 0.000 1.002 387 G CA 1.083 46.195 45.100 0.020 0.000 0.729 387 G HN -0.061 8.138 8.290 0.026 0.107 0.517 388 M N -1.663 117.937 119.600 -0.000 0.000 1.836 388 M HA -0.014 4.462 4.480 -0.006 0.000 0.176 388 M C 0.054 176.334 176.300 -0.033 0.000 1.652 388 M CA 1.209 56.501 55.300 -0.013 0.000 0.869 388 M CB 0.368 32.958 32.600 -0.017 0.000 1.562 388 M HN -0.641 7.596 8.290 -0.002 0.052 0.606 389 G N 0.589 109.356 108.800 -0.055 0.000 3.029 389 G HA2 -0.481 3.414 3.960 -0.108 0.000 0.206 389 G HA3 -0.481 3.399 3.960 -0.134 0.000 0.206 389 G C 1.690 176.511 174.900 -0.131 0.000 1.295 389 G CA 2.576 47.610 45.100 -0.109 0.000 0.767 389 G HN 0.431 8.694 8.290 -0.046 0.000 0.832 390 S N 1.686 117.274 115.700 -0.187 0.000 2.469 390 S HA -0.235 4.101 4.470 -0.224 0.000 0.238 390 S C 1.995 176.612 174.600 0.028 0.000 0.998 390 S CA 2.639 60.749 58.200 -0.149 0.000 0.957 390 S CB -0.671 62.462 63.200 -0.111 0.000 0.764 390 S HN 0.324 8.509 8.310 -0.209 0.000 0.514 391 S N 4.415 120.130 115.700 0.025 0.000 2.368 391 S HA -0.352 4.173 4.470 0.092 0.000 0.225 391 S C 1.709 176.330 174.600 0.035 0.000 1.030 391 S CA 3.818 62.050 58.200 0.053 0.000 0.999 391 S CB -0.233 62.989 63.200 0.037 0.000 0.844 391 S HN 0.032 8.208 8.310 -0.006 0.131 0.459 392 A N 1.380 124.201 122.820 0.002 0.000 1.877 392 A HA -0.366 3.953 4.320 -0.001 0.000 0.216 392 A C 1.752 179.329 177.584 -0.011 0.000 1.186 392 A CA 3.143 55.176 52.037 -0.007 0.000 0.620 392 A CB -0.732 18.254 19.000 -0.023 0.000 0.822 392 A HN 0.318 8.459 8.150 -0.014 0.000 0.443 393 M N -2.150 117.441 119.600 -0.016 0.000 2.099 393 M HA -0.376 4.077 4.480 -0.045 0.000 0.262 393 M C 2.435 178.706 176.300 -0.049 0.000 1.067 393 M CA 3.680 58.961 55.300 -0.031 0.000 1.124 393 M CB -0.102 32.487 32.600 -0.019 0.000 1.353 393 M HN -0.381 7.896 8.290 -0.021 0.000 0.410 394 G N -2.082 106.733 108.800 0.026 0.000 2.446 394 G HA2 -0.409 3.483 3.960 -0.114 0.000 0.217 394 G HA3 -0.409 3.678 3.960 0.211 0.000 0.217 394 G C 0.424 175.331 174.900 0.011 0.000 1.168 394 G CA 2.112 47.243 45.100 0.052 0.000 0.771 394 G HN -0.309 8.027 8.290 0.076 0.000 0.551 395 A N 1.755 124.596 122.820 0.034 0.000 1.883 395 A HA -0.328 4.019 4.320 0.045 0.000 0.217 395 A C 1.936 179.514 177.584 -0.010 0.000 1.186 395 A CA 2.909 54.961 52.037 0.024 0.000 0.624 395 A CB -0.568 18.447 19.000 0.025 0.000 0.822 395 A HN -0.461 7.716 8.150 0.046 0.000 0.444 396 G N -1.418 107.363 108.800 -0.030 0.000 2.421 396 G HA2 -0.328 3.616 3.960 -0.026 0.000 0.216 396 G HA3 -0.328 3.606 3.960 -0.043 0.000 0.216 396 G C 1.479 176.341 174.900 -0.063 0.000 1.171 396 G CA 2.142 47.218 45.100 -0.040 0.000 0.775 396 G HN -0.338 7.936 8.290 -0.027 0.000 0.543 397 V N 3.123 122.966 119.914 -0.118 0.000 2.295 397 V HA -0.426 3.624 4.120 -0.116 0.000 0.246 397 V C 1.938 177.967 176.094 -0.108 0.000 1.049 397 V CA 3.999 66.204 62.300 -0.159 0.000 1.024 397 V CB -0.450 31.173 31.823 -0.334 0.000 0.648 397 V HN -0.315 7.792 8.190 -0.137 0.000 0.447 398 L N -1.032 120.140 121.223 -0.085 0.000 2.046 398 L HA -0.389 3.968 4.340 0.028 0.000 0.208 398 L C 2.396 179.271 176.870 0.008 0.000 1.077 398 L CA 3.304 58.148 54.840 0.007 0.000 0.747 398 L CB -0.570 41.532 42.059 0.072 0.000 0.896 398 L HN -0.281 7.878 8.230 -0.119 0.000 0.432 399 R N -1.223 119.276 120.500 -0.002 0.000 2.083 399 R HA -0.451 3.895 4.340 0.010 0.000 0.237 399 R C 1.902 178.199 176.300 -0.004 0.000 1.137 399 R CA 3.753 59.853 56.100 0.001 0.000 0.951 399 R CB -0.331 29.967 30.300 -0.003 0.000 0.851 399 R HN 0.111 8.376 8.270 -0.010 0.000 0.434 400 K N -1.226 119.165 120.400 -0.015 0.000 2.057 400 K HA -0.315 3.999 4.320 -0.011 0.000 0.207 400 K C 2.325 178.920 176.600 -0.008 0.000 1.049 400 K CA 3.391 59.669 56.287 -0.015 0.000 0.931 400 K CB -0.223 32.262 32.500 -0.025 0.000 0.714 400 K HN -0.176 8.059 8.250 -0.025 0.000 0.440 401 K N -1.641 118.755 120.400 -0.006 0.000 2.057 401 K HA -0.262 4.059 4.320 0.002 0.000 0.207 401 K C 2.667 179.272 176.600 0.009 0.000 1.049 401 K CA 3.307 59.596 56.287 0.004 0.000 0.931 401 K CB -0.084 32.425 32.500 0.015 0.000 0.714 401 K HN -0.514 7.728 8.250 -0.013 0.000 0.440 402 I N 0.077 120.654 120.570 0.012 0.000 2.226 402 I HA -0.611 3.569 4.170 0.016 0.000 0.245 402 I C 1.400 177.521 176.117 0.007 0.000 1.100 402 I CA 4.422 65.730 61.300 0.013 0.000 1.374 402 I CB -0.176 37.834 38.000 0.017 0.000 1.057 402 I HN -0.044 8.173 8.210 0.012 0.000 0.413 403 Q N -1.576 118.226 119.800 0.003 0.000 2.119 403 Q HA -0.364 3.976 4.340 0.000 0.000 0.201 403 Q C 2.916 178.916 176.000 -0.000 0.000 0.972 403 Q CA 3.363 59.166 55.803 0.000 0.000 0.847 403 Q CB -0.440 28.297 28.738 -0.002 0.000 0.903 403 Q HN -0.126 8.145 8.270 0.003 0.000 0.433 404 D N 0.768 121.168 120.400 -0.000 0.000 2.144 404 D HA -0.186 4.453 4.640 -0.002 0.000 0.199 404 D C 1.253 177.553 176.300 0.000 0.000 0.984 404 D CA 2.551 56.551 54.000 -0.001 0.000 0.834 404 D CB -0.239 40.560 40.800 -0.001 0.000 0.955 404 D HN -0.065 8.230 8.370 -0.000 0.076 0.465 405 A N -3.320 119.501 122.820 0.002 0.000 2.239 405 A HA 0.024 4.345 4.320 0.001 0.000 0.209 405 A C 0.424 178.009 177.584 0.000 0.000 1.171 405 A CA 0.123 52.161 52.037 0.002 0.000 0.768 405 A CB -0.142 18.862 19.000 0.006 0.000 0.790 405 A HN -0.443 7.606 8.150 0.004 0.103 0.478 406 G N -2.515 106.284 108.800 -0.001 0.000 2.147 406 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.244 406 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.244 406 G C 0.296 175.194 174.900 -0.003 0.000 1.005 406 G CA 0.195 45.294 45.100 -0.003 0.000 0.713 406 G HN -0.470 7.605 8.290 -0.000 0.214 0.515 407 L N 0.171 121.394 121.223 -0.000 0.000 2.719 407 L HA 0.229 4.566 4.340 -0.004 0.000 0.236 407 L C 0.244 177.112 176.870 -0.002 0.000 1.285 407 L CA -1.762 53.078 54.840 -0.000 0.000 1.222 407 L CB -2.105 39.958 42.059 0.007 0.000 1.493 407 L HN -0.440 7.760 8.230 0.001 0.031 0.415 408 S N 0.997 116.693 115.700 -0.006 0.000 2.469 408 S HA -0.271 4.196 4.470 -0.004 0.000 0.238 408 S C 0.860 175.454 174.600 -0.009 0.000 0.998 408 S CA 2.137 60.333 58.200 -0.007 0.000 0.957 408 S CB 0.327 63.522 63.200 -0.008 0.000 0.764 408 S HN -0.436 7.802 8.310 -0.007 0.067 0.514 409 Q N -0.684 119.108 119.800 -0.014 0.000 2.311 409 Q HA -0.124 4.203 4.340 -0.022 0.000 0.203 409 Q C 0.205 176.200 176.000 -0.009 0.000 0.954 409 Q CA 0.848 56.639 55.803 -0.020 0.000 0.885 409 Q CB 0.356 29.070 28.738 -0.040 0.000 0.963 409 Q HN -0.004 8.198 8.270 -0.014 0.059 0.471 410 I N -0.264 120.306 120.570 0.000 0.000 2.395 410 I HA -0.103 4.236 4.170 0.013 -0.162 0.289 410 I C -0.632 175.491 176.117 0.009 0.000 1.023 410 I CA 0.103 61.410 61.300 0.010 0.000 1.350 410 I CB 1.088 39.098 38.000 0.017 0.000 1.409 410 I HN -0.493 7.563 8.210 -0.000 0.154 0.507 411 S N 6.139 121.846 115.700 0.011 0.000 2.549 411 S HA 0.291 4.766 4.470 0.008 0.000 0.297 411 S C -1.618 172.991 174.600 0.015 0.000 1.115 411 S CA -1.392 56.815 58.200 0.011 0.000 1.059 411 S CB 1.669 64.875 63.200 0.009 0.000 1.046 411 S HN 0.459 8.777 8.310 0.014 0.000 0.506 412 V N 4.874 124.797 119.914 0.015 0.000 2.577 412 V HA 0.873 5.232 4.120 0.023 -0.226 0.303 412 V C -0.140 175.965 176.094 0.018 0.000 1.042 412 V CA -1.290 61.022 62.300 0.019 0.000 0.872 412 V CB 3.267 35.102 31.823 0.020 0.000 0.998 412 V HN 0.378 8.575 8.190 0.011 0.000 0.423 413 T N 5.512 120.079 114.554 0.022 0.000 2.787 413 T HA 0.368 4.728 4.350 0.017 0.000 0.297 413 T C -2.387 172.331 174.700 0.029 0.000 1.221 413 T CA -1.599 60.513 62.100 0.021 0.000 1.006 413 T CB 2.273 71.151 68.868 0.018 0.000 1.328 413 T HN 0.368 8.624 8.240 0.027 0.000 0.509 414 N N -0.066 118.650 118.700 0.027 0.000 2.284 414 N HA 0.748 5.641 4.740 0.042 -0.128 0.289 414 N C -1.762 173.765 175.510 0.029 0.000 1.179 414 N CA -1.005 52.065 53.050 0.034 0.000 0.774 414 N CB 3.082 41.589 38.487 0.034 0.000 1.548 414 N HN 0.084 8.477 8.380 0.021 0.000 0.473 415 S N -0.224 115.497 115.700 0.034 0.000 2.615 415 S HA 0.175 4.659 4.470 0.023 0.000 0.268 415 S C -2.133 172.488 174.600 0.034 0.000 1.146 415 S CA -0.801 57.416 58.200 0.029 0.000 0.818 415 S CB 2.068 65.284 63.200 0.027 0.000 1.111 415 S HN 0.257 8.593 8.310 0.043 0.000 0.465 416 A N 1.343 124.180 122.820 0.028 0.000 2.466 416 A HA 0.082 4.541 4.320 0.032 -0.119 0.238 416 A C 1.816 179.421 177.584 0.035 0.000 1.074 416 A CA 0.122 52.176 52.037 0.029 0.000 0.774 416 A CB 0.637 19.649 19.000 0.021 0.000 1.015 416 A HN 0.238 8.402 8.150 0.023 0.000 0.498 417 I N 1.509 122.102 120.570 0.038 0.000 2.208 417 I HA -0.475 3.725 4.170 0.050 0.000 0.245 417 I C 1.222 177.359 176.117 0.033 0.000 1.097 417 I CA 3.530 64.854 61.300 0.041 0.000 1.363 417 I CB 0.061 38.084 38.000 0.038 0.000 1.051 417 I HN -0.100 8.132 8.210 0.037 0.000 0.413 418 N N -3.692 115.024 118.700 0.026 0.000 2.417 418 N HA -0.200 4.552 4.740 0.020 0.000 0.187 418 N C -0.591 174.933 175.510 0.023 0.000 1.027 418 N CA 2.010 55.073 53.050 0.021 0.000 0.891 418 N CB 0.040 38.536 38.487 0.016 0.000 0.956 418 N HN -0.008 8.387 8.380 0.024 0.000 0.442 419 N N -0.795 117.921 118.700 0.026 0.000 2.626 419 N HA 0.124 4.878 4.740 0.023 0.000 0.249 419 N C -2.036 173.493 175.510 0.032 0.000 1.021 419 N CA -0.756 52.309 53.050 0.025 0.000 0.886 419 N CB 0.652 39.151 38.487 0.021 0.000 1.149 419 N HN -0.379 7.818 8.380 0.028 0.200 0.517 420 L N 4.205 125.449 121.223 0.034 0.000 2.446 420 L HA 0.369 4.732 4.340 0.039 0.000 0.268 420 L C -2.570 174.321 176.870 0.034 0.000 0.975 420 L CA -3.067 51.797 54.840 0.041 0.000 0.848 420 L CB 2.252 44.346 42.059 0.058 0.000 1.225 420 L HN -0.077 8.172 8.230 0.032 0.000 0.410 421 P HA 0.272 4.705 4.420 0.021 0.000 0.265 421 P C -1.004 176.310 177.300 0.023 0.000 1.193 421 P CA -1.534 61.579 63.100 0.022 0.000 0.765 421 P CB -0.090 31.621 31.700 0.018 0.000 0.823 422 P HA -0.123 4.314 4.420 0.028 0.000 0.225 422 P C -0.560 176.748 177.300 0.014 0.000 1.148 422 P CA 1.373 64.486 63.100 0.021 0.000 0.779 422 P CB 0.190 31.902 31.700 0.019 0.000 0.780 423 D N -3.381 117.026 120.400 0.012 0.000 2.349 423 D HA -0.074 4.570 4.640 0.007 0.000 0.224 423 D C 0.496 176.799 176.300 0.004 0.000 1.029 423 D CA 0.008 54.014 54.000 0.009 0.000 0.879 423 D CB -0.724 40.082 40.800 0.011 0.000 0.906 423 D HN -0.238 8.087 8.370 0.014 0.053 0.528 424 V N 2.088 122.004 119.914 0.003 0.000 2.673 424 V HA -0.240 3.880 4.120 -0.000 0.000 0.303 424 V C -0.885 175.193 176.094 -0.027 0.000 1.046 424 V CA 0.843 63.139 62.300 -0.006 0.000 1.126 424 V CB 0.972 32.795 31.823 -0.001 0.000 0.934 424 V HN -0.586 7.440 8.190 0.009 0.168 0.487 425 D N 6.663 127.046 120.400 -0.028 0.000 2.259 425 D HA 0.022 4.632 4.640 -0.049 0.000 0.216 425 D C -0.265 175.986 176.300 -0.082 0.000 0.961 425 D CA 1.871 55.844 54.000 -0.044 0.000 0.878 425 D CB 1.482 42.272 40.800 -0.017 0.000 1.009 425 D HN -0.020 8.341 8.370 -0.015 0.000 0.490 426 L N -1.871 119.312 121.223 -0.066 0.000 2.362 426 L HA 0.523 4.940 4.340 -0.138 -0.160 0.275 426 L C -1.783 175.044 176.870 -0.072 0.000 0.998 426 L CA -0.752 54.038 54.840 -0.084 0.000 0.820 426 L CB 3.473 45.512 42.059 -0.033 0.000 1.270 426 L HN -0.344 7.864 8.230 -0.037 0.000 0.415 427 V N 3.117 122.963 119.914 -0.113 0.000 2.487 427 V HA 0.598 4.907 4.120 0.029 -0.171 0.298 427 V C -1.519 174.619 176.094 0.072 0.000 1.028 427 V CA -1.350 60.952 62.300 0.003 0.000 0.860 427 V CB 3.327 35.188 31.823 0.063 0.000 0.991 427 V HN 1.036 9.105 8.190 -0.201 0.000 0.427 428 I N 8.195 128.817 120.570 0.087 0.000 2.410 428 I HA 0.713 5.105 4.170 0.073 -0.179 0.286 428 I C -1.034 175.147 176.117 0.107 0.000 1.009 428 I CA -1.250 60.102 61.300 0.087 0.000 1.111 428 I CB 1.657 39.710 38.000 0.088 0.000 1.262 428 I HN 0.752 9.013 8.210 0.084 0.000 0.443 429 T N 5.349 119.960 114.554 0.096 0.000 2.812 429 T HA 0.458 4.954 4.350 0.145 -0.059 0.294 429 T C -1.703 173.051 174.700 0.090 0.000 1.159 429 T CA -2.503 59.667 62.100 0.116 0.000 1.008 429 T CB 2.796 71.731 68.868 0.111 0.000 1.289 429 T HN 0.237 8.521 8.240 0.074 0.000 0.514 430 H N 1.047 120.150 119.070 0.056 0.000 2.764 430 H HA -0.018 4.525 4.556 -0.023 0.000 0.341 430 H C 0.943 176.265 175.328 -0.011 0.000 1.072 430 H CA 0.995 57.051 56.048 0.013 0.000 1.444 430 H CB 1.374 31.164 29.762 0.047 0.000 1.458 430 H HN 0.618 9.055 8.280 0.262 0.000 0.572 431 R N 7.859 128.113 120.500 -0.409 0.000 2.174 431 R HA -0.467 3.800 4.340 -0.123 0.000 0.253 431 R C 1.511 177.835 176.300 0.040 0.000 1.165 431 R CA 3.692 59.687 56.100 -0.176 0.000 0.984 431 R CB -0.183 29.957 30.300 -0.266 0.000 0.873 431 R HN 0.014 7.759 8.270 -0.875 0.000 0.456 432 D N -2.123 118.463 120.400 0.311 0.000 2.264 432 D HA -0.147 4.567 4.640 0.123 0.000 0.208 432 D C 1.325 177.695 176.300 0.117 0.000 0.966 432 D CA 2.467 56.595 54.000 0.212 0.000 0.864 432 D CB 0.215 41.141 40.800 0.210 0.000 0.933 432 D HN -0.315 8.542 8.370 0.847 0.022 0.499 433 L N -5.194 116.103 121.223 0.124 0.000 2.858 433 L HA 0.388 4.754 4.340 0.043 0.000 0.251 433 L C 0.945 177.828 176.870 0.023 0.000 1.149 433 L CA -0.235 54.645 54.840 0.066 0.000 0.955 433 L CB 0.744 42.854 42.059 0.085 0.000 1.289 433 L HN 0.217 8.381 8.230 0.181 0.175 0.542 434 T N 1.085 115.643 114.554 0.006 0.000 2.833 434 T HA -0.305 4.019 4.350 -0.044 0.000 0.269 434 T C 1.762 176.389 174.700 -0.122 0.000 1.054 434 T CA 4.188 66.256 62.100 -0.053 0.000 1.135 434 T CB -0.818 68.020 68.868 -0.050 0.000 0.869 434 T HN -0.189 7.937 8.240 0.026 0.129 0.466 435 E N 1.804 121.958 120.200 -0.077 0.000 2.085 435 E HA -0.348 3.938 4.350 -0.106 0.000 0.194 435 E C 2.395 178.938 176.600 -0.096 0.000 0.994 435 E CA 3.354 59.703 56.400 -0.085 0.000 0.801 435 E CB -0.515 29.159 29.700 -0.044 0.000 0.743 435 E HN -0.020 8.300 8.360 -0.041 0.016 0.453 436 R N -1.337 119.126 120.500 -0.062 0.000 2.073 436 R HA -0.298 4.019 4.340 -0.038 0.000 0.234 436 R C 2.187 178.444 176.300 -0.072 0.000 1.134 436 R CA 2.961 59.033 56.100 -0.047 0.000 0.952 436 R CB -0.335 29.957 30.300 -0.014 0.000 0.850 436 R HN -0.691 7.473 8.270 -0.040 0.082 0.433 437 A N -0.046 122.713 122.820 -0.102 0.000 1.902 437 A HA -0.221 4.095 4.320 -0.006 0.000 0.217 437 A C 2.130 179.535 177.584 -0.299 0.000 1.181 437 A CA 2.847 54.821 52.037 -0.105 0.000 0.623 437 A CB -0.456 18.526 19.000 -0.029 0.000 0.818 437 A HN -0.526 7.571 8.150 -0.089 0.000 0.443 438 M N -1.998 117.238 119.600 -0.606 0.000 2.108 438 M HA -0.339 3.481 4.480 -1.099 0.000 0.261 438 M C 2.025 178.225 176.300 -0.167 0.000 1.066 438 M CA 3.688 58.617 55.300 -0.618 0.000 1.107 438 M CB 0.040 32.405 32.600 -0.392 0.000 1.356 438 M HN -0.047 7.942 8.290 -0.502 0.000 0.406 439 R N -2.949 117.481 120.500 -0.117 0.000 2.073 439 R HA -0.246 4.073 4.340 -0.034 0.000 0.234 439 R C 2.462 178.757 176.300 -0.007 0.000 1.134 439 R CA 2.357 58.431 56.100 -0.044 0.000 0.952 439 R CB 0.136 30.413 30.300 -0.038 0.000 0.850 439 R HN -0.563 7.525 8.270 -0.146 0.095 0.433 440 Q N -1.223 118.577 119.800 0.000 0.000 2.084 440 Q HA -0.193 4.160 4.340 0.021 0.000 0.202 440 Q C 0.426 176.458 176.000 0.054 0.000 0.978 440 Q CA 2.532 58.352 55.803 0.029 0.000 0.844 440 Q CB 0.931 29.691 28.738 0.038 0.000 0.898 440 Q HN -0.522 7.736 8.270 -0.020 0.000 0.426 441 V N -8.773 111.200 119.914 0.098 0.000 2.538 441 V HA 0.545 4.718 4.120 0.088 0.000 0.265 441 V C -2.013 174.224 176.094 0.238 0.000 0.977 441 V CA -3.775 58.608 62.300 0.139 0.000 0.852 441 V CB 0.945 32.852 31.823 0.140 0.000 1.058 441 V HN -0.317 7.931 8.190 0.097 0.000 0.462 442 P HA 0.124 4.651 4.420 0.147 -0.018 0.241 442 P C -0.164 177.210 177.300 0.123 0.000 1.191 442 P CA 0.910 64.084 63.100 0.123 0.000 0.771 442 P CB 0.827 32.553 31.700 0.044 0.000 0.929 443 Q N -2.747 117.111 119.800 0.096 0.000 2.425 443 Q HA 0.077 4.442 4.340 0.041 0.000 0.204 443 Q C -0.258 175.755 176.000 0.022 0.000 0.933 443 Q CA 0.253 56.086 55.803 0.049 0.000 0.939 443 Q CB 0.289 29.046 28.738 0.031 0.000 1.044 443 Q HN -0.007 8.240 8.270 0.099 0.083 0.513 444 A N -0.740 122.094 122.820 0.024 0.000 2.257 444 A HA 0.071 4.327 4.320 -0.106 0.000 0.289 444 A C -1.095 176.315 177.584 -0.289 0.000 1.095 444 A CA -0.953 50.996 52.037 -0.147 0.000 0.836 444 A CB 2.025 20.887 19.000 -0.230 0.000 1.111 444 A HN -0.650 7.396 8.150 0.132 0.183 0.497 445 Q N -0.439 119.155 119.800 -0.345 0.000 2.274 445 Q HA 0.135 4.384 4.340 -0.152 0.000 0.256 445 Q C -1.288 174.434 176.000 -0.464 0.000 0.927 445 Q CA -0.649 54.990 55.803 -0.273 0.000 0.939 445 Q CB 1.681 30.340 28.738 -0.132 0.000 1.201 445 Q HN -0.188 7.908 8.270 -0.290 0.000 0.426 446 H N 4.065 123.133 119.070 -0.004 0.000 2.495 446 H HA 0.852 5.633 4.556 -0.000 -0.226 0.348 446 H C -0.534 174.783 175.328 -0.018 0.000 1.113 446 H CA -1.251 54.794 56.048 -0.006 0.000 1.195 446 H CB 2.550 32.308 29.762 -0.007 0.000 1.521 446 H HN 0.305 8.594 8.280 0.015 0.000 0.509 447 I N 5.184 125.805 120.570 0.085 0.000 2.436 447 I HA 0.210 4.385 4.170 0.008 0.000 0.289 447 I C -1.304 174.808 176.117 -0.009 0.000 1.010 447 I CA -2.208 59.102 61.300 0.016 0.000 1.098 447 I CB 1.844 39.837 38.000 -0.012 0.000 1.266 447 I HN 0.645 8.916 8.210 0.101 0.000 0.434 448 S N 6.138 121.806 115.700 -0.054 0.000 2.489 448 S HA 0.759 5.378 4.470 -0.090 -0.203 0.291 448 S C -0.788 173.696 174.600 -0.192 0.000 1.151 448 S CA -1.439 56.695 58.200 -0.111 0.000 1.082 448 S CB 1.534 64.666 63.200 -0.113 0.000 1.019 448 S HN 0.090 8.369 8.310 -0.051 0.000 0.492 449 L N 3.152 124.215 121.223 -0.267 0.000 2.365 449 L HA 0.551 4.698 4.340 -0.323 0.000 0.267 449 L C 0.568 177.142 176.870 -0.492 0.000 1.033 449 L CA -1.674 52.961 54.840 -0.343 0.000 0.802 449 L CB 1.731 43.623 42.059 -0.278 0.000 1.267 449 L HN -0.072 8.007 8.230 -0.252 0.000 0.457 450 T N -3.991 110.331 114.554 -0.387 0.000 3.019 450 T HA 0.088 4.143 4.350 -0.491 0.000 0.247 450 T C -0.275 174.281 174.700 -0.240 0.000 0.992 450 T CA 0.744 62.634 62.100 -0.351 0.000 1.036 450 T CB 1.088 69.836 68.868 -0.200 0.000 1.063 450 T HN 0.239 8.294 8.240 -0.308 0.000 0.476 451 N N -0.043 118.531 118.700 -0.210 0.000 2.262 451 N HA 0.079 4.564 4.740 -0.426 0.000 0.295 451 N C 1.003 176.439 175.510 -0.124 0.000 1.161 451 N CA -1.272 51.638 53.050 -0.233 0.000 0.767 451 N CB 2.195 40.628 38.487 -0.090 0.000 1.499 451 N HN -0.578 7.685 8.380 -0.195 0.000 0.476 452 F N 1.120 121.177 119.950 0.178 0.000 2.171 452 F HA -0.226 4.448 4.527 0.245 0.000 0.300 452 F C 0.602 176.540 175.800 0.231 0.000 1.090 452 F CA 2.266 60.385 58.000 0.197 0.000 1.293 452 F CB 0.001 39.072 39.000 0.120 0.000 1.013 452 F HN 0.410 8.370 8.300 -0.567 0.000 0.486 453 L N -4.539 116.879 121.223 0.325 0.000 2.872 453 L HA 0.137 4.615 4.340 0.230 0.000 0.245 453 L C -0.793 176.212 176.870 0.226 0.000 1.211 453 L CA -1.025 53.958 54.840 0.238 0.000 1.013 453 L CB -0.583 41.570 42.059 0.158 0.000 1.326 453 L HN -0.613 7.777 8.230 0.266 0.000 0.525 454 D N 2.542 123.085 120.400 0.237 0.000 2.542 454 D HA -0.116 4.580 4.640 0.093 0.000 0.242 454 D C 0.640 177.091 176.300 0.252 0.000 1.207 454 D CA 0.719 54.805 54.000 0.143 0.000 1.172 454 D CB -0.811 39.988 40.800 -0.002 0.000 1.126 454 D HN -0.691 7.639 8.370 0.248 0.189 0.500 455 S N 5.947 121.774 115.700 0.213 0.000 2.383 455 S HA -0.355 4.296 4.470 0.303 0.000 0.229 455 S C 1.943 176.635 174.600 0.154 0.000 1.030 455 S CA 3.321 61.645 58.200 0.207 0.000 1.002 455 S CB -0.363 62.902 63.200 0.108 0.000 0.829 455 S HN 0.447 8.824 8.310 0.154 0.025 0.467 456 G N 2.897 111.748 108.800 0.086 0.000 2.421 456 G HA2 -0.261 3.727 3.960 0.046 0.000 0.216 456 G HA3 -0.261 3.713 3.960 0.024 0.000 0.216 456 G C 1.191 176.105 174.900 0.023 0.000 1.171 456 G CA 1.852 46.979 45.100 0.044 0.000 0.775 456 G HN -0.233 8.122 8.290 0.077 -0.019 0.543 457 L N 1.723 122.933 121.223 -0.022 0.000 2.017 457 L HA -0.446 3.845 4.340 -0.081 0.000 0.208 457 L C 2.092 178.901 176.870 -0.100 0.000 1.073 457 L CA 2.997 57.772 54.840 -0.108 0.000 0.745 457 L CB -0.209 41.712 42.059 -0.230 0.000 0.894 457 L HN 0.225 8.859 8.230 -0.015 -0.413 0.432 458 Y N -1.861 118.442 120.300 0.005 0.000 2.128 458 Y HA -0.487 4.070 4.550 0.012 0.000 0.284 458 Y C 2.575 178.480 175.900 0.009 0.000 1.154 458 Y CA 4.252 62.359 58.100 0.011 0.000 1.149 458 Y CB -0.612 37.860 38.460 0.020 0.000 0.976 458 Y HN -0.215 8.096 8.280 0.052 0.000 0.505 459 T N 2.341 116.997 114.554 0.169 0.000 2.708 459 T HA -0.493 3.915 4.350 0.097 0.000 0.266 459 T C 2.104 176.839 174.700 0.058 0.000 1.037 459 T CA 5.051 67.209 62.100 0.096 0.000 1.146 459 T CB -0.389 68.521 68.868 0.069 0.000 0.865 459 T HN 0.314 8.554 8.240 0.179 0.107 0.435 460 S N 2.907 118.628 115.700 0.036 0.000 2.356 460 S HA -0.356 4.123 4.470 0.015 0.000 0.223 460 S C 2.086 176.694 174.600 0.014 0.000 1.032 460 S CA 3.840 62.048 58.200 0.014 0.000 1.005 460 S CB -0.178 63.019 63.200 -0.006 0.000 0.867 460 S HN -0.315 8.016 8.310 0.035 0.000 0.449 461 L N 0.663 121.893 121.223 0.011 0.000 2.046 461 L HA -0.384 3.955 4.340 -0.001 0.000 0.208 461 L C 1.834 178.726 176.870 0.036 0.000 1.077 461 L CA 3.202 58.049 54.840 0.012 0.000 0.747 461 L CB -0.261 41.796 42.059 -0.003 0.000 0.896 461 L HN 0.153 8.386 8.230 0.005 0.000 0.432 462 T N 1.666 116.256 114.554 0.059 0.000 2.708 462 T HA -0.482 3.902 4.350 0.057 0.000 0.266 462 T C 2.044 176.764 174.700 0.034 0.000 1.037 462 T CA 5.736 67.869 62.100 0.055 0.000 1.146 462 T CB -0.362 68.545 68.868 0.065 0.000 0.865 462 T HN -0.082 8.204 8.240 0.077 0.000 0.435 463 E N 0.870 121.087 120.200 0.029 0.000 2.118 463 E HA -0.416 3.942 4.350 0.014 0.000 0.195 463 E C 2.403 179.011 176.600 0.014 0.000 0.992 463 E CA 3.338 59.748 56.400 0.017 0.000 0.804 463 E CB -0.398 29.311 29.700 0.014 0.000 0.741 463 E HN -0.370 8.010 8.360 0.034 0.000 0.458 464 R N -0.555 119.955 120.500 0.017 0.000 2.073 464 R HA -0.258 4.092 4.340 0.017 0.000 0.234 464 R C 2.657 178.971 176.300 0.022 0.000 1.134 464 R CA 3.292 59.402 56.100 0.017 0.000 0.952 464 R CB -0.020 30.288 30.300 0.013 0.000 0.850 464 R HN -0.436 7.760 8.270 0.018 0.086 0.433 465 L N -0.647 120.590 121.223 0.024 0.000 2.046 465 L HA -0.359 3.998 4.340 0.027 0.000 0.208 465 L C 2.283 179.170 176.870 0.027 0.000 1.077 465 L CA 3.108 57.964 54.840 0.027 0.000 0.747 465 L CB -0.305 41.772 42.059 0.030 0.000 0.896 465 L HN -0.056 8.189 8.230 0.025 0.000 0.432 466 V N -0.679 119.247 119.914 0.020 0.000 2.295 466 V HA -0.525 3.605 4.120 0.016 0.000 0.246 466 V C 1.884 177.980 176.094 0.002 0.000 1.049 466 V CA 3.696 66.003 62.300 0.012 0.000 1.024 466 V CB -1.288 30.538 31.823 0.005 0.000 0.648 466 V HN -0.125 8.070 8.190 0.021 0.008 0.447 467 A N -0.947 121.872 122.820 -0.002 0.000 1.902 467 A HA -0.330 3.948 4.320 -0.071 0.000 0.217 467 A C 1.734 179.331 177.584 0.022 0.000 1.181 467 A CA 3.277 55.300 52.037 -0.022 0.000 0.623 467 A CB -0.822 18.174 19.000 -0.006 0.000 0.818 467 A HN -0.154 7.922 8.150 0.005 0.077 0.443 468 A N -3.666 119.187 122.820 0.053 0.000 2.014 468 A HA -0.176 4.220 4.320 0.127 0.000 0.218 468 A C 1.474 179.107 177.584 0.082 0.000 1.163 468 A CA 2.039 54.125 52.037 0.081 0.000 0.652 468 A CB -0.560 18.471 19.000 0.051 0.000 0.808 468 A HN -0.120 7.975 8.150 0.039 0.079 0.449 469 Q N -1.998 117.840 119.800 0.063 0.000 2.046 469 Q HA -0.225 4.175 4.340 0.100 0.000 0.200 469 Q C 2.154 178.205 176.000 0.085 0.000 0.975 469 Q CA 2.283 58.132 55.803 0.076 0.000 0.836 469 Q CB 0.261 29.030 28.738 0.052 0.000 0.896 469 Q HN -0.313 7.842 8.270 0.045 0.141 0.428 470 R N -2.118 118.410 120.500 0.047 0.000 2.075 470 R HA -0.174 4.192 4.340 0.043 0.000 0.230 470 R C 1.220 177.581 176.300 0.103 0.000 1.140 470 R CA 1.896 58.017 56.100 0.034 0.000 0.928 470 R CB 0.380 30.649 30.300 -0.053 0.000 0.834 470 R HN -0.614 7.669 8.270 0.021 0.000 0.429 471 H N 0.000 119.082 119.070 0.020 0.000 2.539 471 H HA 0.000 4.562 4.556 0.010 0.000 0.296 471 H CA 0.000 56.054 56.048 0.011 0.000 1.023 471 H CB 0.000 29.764 29.762 0.003 0.000 1.292 471 H HN 0.000 8.313 8.280 0.054 0.000 0.496