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 2k6g_1_A DATA FIRST_RESID 375 DATA SEQUENCE KRTNYQAYRS YLNREGPKAL GSKEIPKGAE NCLEGLIFVI TGVLESIERD DATA SEQUENCE EAKSLIERYG GKVTGNVSKK TNYLVMGRDS GQSKSDKAAA LGTKIIDEDG DATA SEQUENCE LLNLIRNLE 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 K HA 0.000 4.328 4.320 0.014 0.000 0.191 375 K C 0.000 176.578 176.600 -0.036 0.000 0.988 375 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 375 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 376 R N 3.054 123.511 120.500 -0.071 0.000 2.502 376 R HA 0.358 4.614 4.340 -0.140 0.000 0.298 376 R C -0.371 175.698 176.300 -0.386 0.000 1.018 376 R CA 0.166 56.161 56.100 -0.176 0.000 0.899 376 R CB 1.929 32.137 30.300 -0.154 0.000 1.181 376 R HN 0.293 8.543 8.270 -0.033 0.000 0.444 377 T N 1.698 116.046 114.554 -0.344 0.000 3.065 377 T HA -0.070 4.003 4.350 -0.462 0.000 0.252 377 T C -0.281 174.077 174.700 -0.569 0.000 1.099 377 T CA -0.447 61.412 62.100 -0.403 0.000 1.063 377 T CB 0.304 69.073 68.868 -0.165 0.000 0.948 377 T HN 0.334 8.437 8.240 -0.229 0.000 0.506 378 N N 1.038 119.437 118.700 -0.502 0.000 2.437 378 N HA 0.050 4.628 4.740 -0.270 0.000 0.259 378 N C -1.174 174.079 175.510 -0.429 0.000 0.983 378 N CA -0.505 52.335 53.050 -0.351 0.000 0.937 378 N CB 0.676 39.074 38.487 -0.149 0.000 1.122 378 N HN -0.493 7.609 8.380 -0.402 0.036 0.499 379 Y N 5.852 126.164 120.300 0.020 0.000 2.595 379 Y HA 0.070 4.652 4.550 0.053 0.000 0.336 379 Y C 0.184 176.160 175.900 0.127 0.000 0.996 379 Y CA -1.403 56.734 58.100 0.062 0.000 1.260 379 Y CB -0.205 38.266 38.460 0.017 0.000 1.108 379 Y HN 0.519 8.760 8.280 -0.064 0.000 0.509 380 Q N 6.829 126.746 119.800 0.194 0.000 2.135 380 Q HA -0.446 3.971 4.340 0.129 0.000 0.204 380 Q C 0.940 177.059 176.000 0.199 0.000 0.981 380 Q CA 3.337 59.232 55.803 0.155 0.000 0.856 380 Q CB 0.012 28.811 28.738 0.102 0.000 0.902 380 Q HN 0.411 8.771 8.270 0.149 0.000 0.425 381 A N -2.620 120.345 122.820 0.243 0.000 1.972 381 A HA -0.211 4.238 4.320 0.214 0.000 0.219 381 A C 1.600 179.323 177.584 0.232 0.000 1.169 381 A CA 2.187 54.364 52.037 0.233 0.000 0.635 381 A CB -0.913 18.201 19.000 0.191 0.000 0.810 381 A HN 0.109 8.397 8.150 0.264 0.020 0.446 382 Y N -2.036 118.349 120.300 0.142 0.000 2.314 382 Y HA -0.298 4.296 4.550 0.073 0.000 0.293 382 Y C 1.805 177.799 175.900 0.157 0.000 1.129 382 Y CA 3.929 62.098 58.100 0.115 0.000 1.201 382 Y CB -0.198 38.310 38.460 0.081 0.000 0.999 382 Y HN -0.472 7.969 8.280 0.502 0.141 0.541 383 R N -0.591 120.061 120.500 0.253 0.000 2.096 383 R HA -0.403 4.037 4.340 0.166 0.000 0.235 383 R C 2.254 178.633 176.300 0.131 0.000 1.127 383 R CA 3.399 59.600 56.100 0.167 0.000 0.968 383 R CB -0.494 29.881 30.300 0.125 0.000 0.861 383 R HN -0.488 7.853 8.270 0.267 0.089 0.440 384 S N -0.105 115.680 115.700 0.142 0.000 2.348 384 S HA -0.292 4.201 4.470 0.038 0.000 0.221 384 S C 1.725 176.347 174.600 0.037 0.000 1.033 384 S CA 3.207 61.453 58.200 0.076 0.000 1.010 384 S CB -0.471 62.773 63.200 0.075 0.000 0.891 384 S HN -0.668 7.655 8.310 0.176 0.092 0.442 385 Y N -1.121 119.131 120.300 -0.079 0.000 2.114 385 Y HA -0.301 4.196 4.550 -0.089 0.000 0.284 385 Y C 2.523 178.389 175.900 -0.055 0.000 1.143 385 Y CA 3.209 61.243 58.100 -0.110 0.000 1.135 385 Y CB -0.176 38.136 38.460 -0.247 0.000 0.980 385 Y HN -0.773 7.757 8.280 0.417 0.000 0.499 386 L N -2.276 119.038 121.223 0.151 0.000 2.191 386 L HA -0.294 4.111 4.340 0.108 0.000 0.212 386 L C 0.933 177.848 176.870 0.074 0.000 1.103 386 L CA 2.995 57.904 54.840 0.115 0.000 0.769 386 L CB -0.757 41.388 42.059 0.143 0.000 0.908 386 L HN 0.370 8.706 8.230 0.176 0.000 0.438 387 N N -5.058 113.676 118.700 0.058 0.000 2.203 387 N HA 0.073 4.834 4.740 0.034 0.000 0.207 387 N C -0.991 174.523 175.510 0.006 0.000 1.130 387 N CA 0.304 53.373 53.050 0.033 0.000 0.861 387 N CB 1.142 39.650 38.487 0.035 0.000 1.005 387 N HN -0.469 7.918 8.380 0.068 0.033 0.507 388 R N 1.808 122.301 120.500 -0.012 0.000 2.565 388 R HA 0.027 4.342 4.340 -0.041 0.000 0.286 388 R C -1.388 174.890 176.300 -0.036 0.000 1.256 388 R CA -0.036 56.034 56.100 -0.049 0.000 1.238 388 R CB -0.481 29.747 30.300 -0.121 0.000 1.153 388 R HN -0.562 7.515 8.270 0.002 0.194 0.553 389 E N 4.905 125.092 120.200 -0.021 0.000 2.317 389 E HA 0.163 4.503 4.350 -0.016 0.000 0.270 389 E C -0.881 175.709 176.600 -0.016 0.000 0.885 389 E CA -0.842 55.550 56.400 -0.013 0.000 0.760 389 E CB 2.716 32.416 29.700 -0.000 0.000 1.227 389 E HN -0.482 7.868 8.360 -0.018 0.000 0.434 390 G N 2.877 111.668 108.800 -0.015 0.000 4.106 390 G HA2 0.467 4.418 3.960 -0.015 0.000 0.344 390 G HA3 0.467 4.417 3.960 -0.017 0.000 0.344 390 G C -2.537 172.358 174.900 -0.010 0.000 1.477 390 G CA -1.713 43.378 45.100 -0.014 0.000 1.068 390 G HN 0.327 8.609 8.290 -0.013 0.000 0.488 391 P HA 0.021 4.438 4.420 -0.005 0.000 0.263 391 P C -0.052 177.245 177.300 -0.006 0.000 1.276 391 P CA -0.652 62.445 63.100 -0.005 0.000 0.986 391 P CB -0.067 31.631 31.700 -0.004 0.000 1.105 392 K N 3.568 123.964 120.400 -0.006 0.000 2.354 392 K HA 0.085 4.401 4.320 -0.006 0.000 0.194 392 K C -0.360 176.236 176.600 -0.006 0.000 1.038 392 K CA -0.137 56.146 56.287 -0.006 0.000 1.052 392 K CB -0.221 32.275 32.500 -0.007 0.000 0.861 392 K HN -0.011 8.236 8.250 -0.006 0.000 0.535 393 A N 0.587 123.403 122.820 -0.006 0.000 2.637 393 A HA 0.154 4.470 4.320 -0.006 0.000 0.293 393 A C -2.036 175.544 177.584 -0.007 0.000 1.216 393 A CA -0.848 51.185 52.037 -0.006 0.000 0.956 393 A CB 0.425 19.421 19.000 -0.007 0.000 1.174 393 A HN -0.596 7.506 8.150 -0.006 0.045 0.525 394 L N -0.216 121.004 121.223 -0.006 0.000 2.385 394 L HA -0.270 4.067 4.340 -0.006 0.000 0.281 394 L C 0.884 177.751 176.870 -0.005 0.000 1.106 394 L CA 0.009 54.846 54.840 -0.005 0.000 0.856 394 L CB -0.821 41.236 42.059 -0.004 0.000 1.186 394 L HN -0.477 7.670 8.230 -0.005 0.080 0.453 395 G N 7.001 115.797 108.800 -0.006 0.000 2.173 395 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.174 395 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.174 395 G C -1.006 173.890 174.900 -0.007 0.000 1.025 395 G CA 0.166 45.263 45.100 -0.005 0.000 0.706 395 G HN 0.816 9.528 8.290 -0.008 -0.426 0.499 396 S N -0.461 115.233 115.700 -0.009 0.000 3.019 396 S HA 0.064 4.529 4.470 -0.009 0.000 0.258 396 S C 0.522 175.114 174.600 -0.014 0.000 1.082 396 S CA 1.539 59.733 58.200 -0.010 0.000 0.836 396 S CB 1.129 64.323 63.200 -0.009 0.000 0.834 396 S HN 0.214 8.933 8.310 -0.010 -0.416 0.457 397 K N -0.307 120.082 120.400 -0.017 0.000 2.358 397 K HA 0.077 4.382 4.320 -0.025 0.000 0.197 397 K C -0.880 175.700 176.600 -0.032 0.000 1.025 397 K CA 0.211 56.483 56.287 -0.025 0.000 1.104 397 K CB 0.884 33.370 32.500 -0.024 0.000 0.855 397 K HN -0.432 7.809 8.250 -0.015 0.000 0.531 398 E N -1.178 119.007 120.200 -0.025 0.000 2.301 398 E HA -0.016 4.313 4.350 -0.036 0.000 0.275 398 E C -0.427 176.160 176.600 -0.022 0.000 1.030 398 E CA -0.307 56.078 56.400 -0.025 0.000 0.852 398 E CB 0.414 30.105 29.700 -0.015 0.000 1.060 398 E HN -0.255 8.002 8.360 -0.019 0.092 0.401 399 I N -1.478 119.076 120.570 -0.026 0.000 8.033 399 I HA -0.236 3.931 4.170 -0.005 0.000 0.126 399 I C -2.227 173.881 176.117 -0.016 0.000 1.834 399 I CA -0.829 60.469 61.300 -0.002 0.000 2.071 399 I CB -1.920 36.102 38.000 0.037 0.000 3.728 399 I HN 0.159 8.345 8.210 -0.040 0.000 0.180 400 P HA 0.335 4.728 4.420 -0.044 0.000 0.287 400 P C -0.983 176.297 177.300 -0.034 0.000 1.296 400 P CA -1.054 61.998 63.100 -0.079 0.000 0.811 400 P CB 1.615 33.229 31.700 -0.144 0.000 1.211 401 K N -1.926 118.462 120.400 -0.019 0.000 2.681 401 K HA 0.360 4.748 4.320 0.112 0.000 0.211 401 K C 0.037 176.657 176.600 0.034 0.000 1.075 401 K CA -0.674 55.640 56.287 0.044 0.000 1.141 401 K CB 0.151 32.667 32.500 0.027 0.000 0.896 401 K HN 0.243 8.872 8.250 -0.042 -0.404 0.470 402 G N -1.782 106.984 108.800 -0.057 0.000 2.653 402 G HA2 -0.066 3.992 3.960 -0.046 0.000 0.265 402 G HA3 -0.066 3.843 3.960 -0.220 -0.081 0.265 402 G C -0.895 174.065 174.900 0.100 0.000 1.237 402 G CA -1.101 43.956 45.100 -0.073 0.000 0.946 402 G HN -0.540 7.561 8.290 -0.171 0.087 0.522 403 A N -0.431 122.434 122.820 0.075 0.000 2.511 403 A HA -0.041 4.353 4.320 0.123 0.000 0.242 403 A C 0.797 178.553 177.584 0.286 0.000 1.069 403 A CA 0.295 52.413 52.037 0.135 0.000 0.763 403 A CB 0.831 19.875 19.000 0.072 0.000 1.001 403 A HN -0.111 8.044 8.150 0.009 0.000 0.498 404 E N 3.312 123.651 120.200 0.232 0.000 2.204 404 E HA -0.472 3.967 4.350 0.148 0.000 0.195 404 E C 0.145 176.844 176.600 0.165 0.000 0.990 404 E CA 3.088 59.580 56.400 0.153 0.000 0.821 404 E CB -0.049 29.633 29.700 -0.030 0.000 0.750 404 E HN 0.523 8.967 8.360 0.140 0.000 0.477 405 N N -2.869 115.910 118.700 0.131 0.000 2.467 405 N HA -0.090 4.704 4.740 0.090 0.000 0.184 405 N C 1.908 177.488 175.510 0.116 0.000 1.106 405 N CA 1.350 54.460 53.050 0.101 0.000 0.892 405 N CB -1.202 37.323 38.487 0.064 0.000 0.969 405 N HN 0.128 8.539 8.380 0.118 0.040 0.454 406 C N -0.681 118.700 119.300 0.136 0.000 2.413 406 C HA -0.232 4.264 4.460 0.059 0.000 0.276 406 C C 0.681 175.733 174.990 0.103 0.000 1.248 406 C CA 2.946 62.010 59.018 0.076 0.000 1.742 406 C CB -0.697 27.040 27.740 -0.005 0.000 2.017 406 C HN 0.119 8.276 8.230 0.192 0.189 0.481 407 L N -2.495 118.821 121.223 0.156 0.000 2.640 407 L HA 0.294 4.825 4.340 0.318 0.000 0.230 407 L C -1.063 175.938 176.870 0.219 0.000 1.123 407 L CA -1.364 53.624 54.840 0.246 0.000 0.900 407 L CB -0.091 42.092 42.059 0.207 0.000 1.146 407 L HN -0.574 7.771 8.230 0.192 0.000 0.484 408 E N 0.431 120.723 120.200 0.152 0.000 2.292 408 E HA -0.387 4.181 4.350 0.114 -0.150 0.265 408 E C 0.945 177.600 176.600 0.091 0.000 1.093 408 E CA 1.144 57.610 56.400 0.111 0.000 0.922 408 E CB -0.300 29.449 29.700 0.083 0.000 1.001 408 E HN -0.708 7.527 8.360 0.144 0.212 0.444 409 G N 6.043 114.893 108.800 0.083 0.000 2.159 409 G HA2 -0.316 3.673 3.960 0.049 0.000 0.227 409 G HA3 -0.316 3.674 3.960 0.050 0.000 0.227 409 G C -1.417 173.513 174.900 0.050 0.000 0.986 409 G CA -0.031 45.104 45.100 0.058 0.000 0.651 409 G HN 0.107 8.453 8.290 0.093 0.000 0.523 410 L N 0.144 121.410 121.223 0.072 0.000 2.346 410 L HA 0.355 4.679 4.340 -0.027 0.000 0.276 410 L C -2.242 174.626 176.870 -0.002 0.000 1.006 410 L CA -1.217 53.624 54.840 0.002 0.000 0.817 410 L CB 2.555 44.615 42.059 0.002 0.000 1.272 410 L HN -0.394 7.858 8.230 0.121 0.050 0.421 411 I N 3.036 123.544 120.570 -0.102 0.000 2.321 411 I HA 0.328 4.676 4.170 0.078 -0.131 0.291 411 I C -0.792 175.241 176.117 -0.139 0.000 0.998 411 I CA -2.875 58.406 61.300 -0.032 0.000 1.227 411 I CB -0.873 37.118 38.000 -0.016 0.000 1.368 411 I HN -0.194 7.931 8.210 -0.143 0.000 0.466 412 F N 7.539 127.524 119.950 0.058 0.000 2.443 412 F HA 0.328 4.906 4.527 0.085 0.000 0.335 412 F C -0.953 174.879 175.800 0.053 0.000 1.104 412 F CA -1.144 56.893 58.000 0.062 0.000 1.013 412 F CB 3.421 42.448 39.000 0.044 0.000 1.136 412 F HN 0.943 9.316 8.300 0.300 0.107 0.470 413 V N 3.188 123.240 119.914 0.231 0.000 2.444 413 V HA 0.727 5.168 4.120 0.136 -0.239 0.294 413 V C -1.915 174.274 176.094 0.159 0.000 1.022 413 V CA -1.597 60.793 62.300 0.150 0.000 0.850 413 V CB 2.754 34.629 31.823 0.086 0.000 0.992 413 V HN -0.062 8.270 8.190 0.238 0.000 0.426 414 I N 7.932 128.579 120.570 0.129 0.000 2.339 414 I HA 0.642 5.050 4.170 0.121 -0.166 0.290 414 I C -1.943 174.227 176.117 0.090 0.000 0.994 414 I CA -1.828 59.537 61.300 0.108 0.000 1.191 414 I CB 1.880 39.932 38.000 0.087 0.000 1.343 414 I HN 0.038 8.317 8.210 0.116 0.000 0.458 415 T N 8.461 123.068 114.554 0.089 0.000 2.909 415 T HA 0.391 4.796 4.350 0.092 0.000 0.299 415 T C -1.588 173.168 174.700 0.093 0.000 1.073 415 T CA -1.418 60.736 62.100 0.090 0.000 0.999 415 T CB 2.686 71.605 68.868 0.084 0.000 1.098 415 T HN 0.804 9.100 8.240 0.092 0.000 0.477 416 G N 5.118 113.983 108.800 0.108 0.000 2.756 416 G HA2 -0.253 3.782 3.960 0.124 0.000 0.678 416 G HA3 -0.253 3.764 3.960 0.095 0.000 0.678 416 G C -2.226 172.723 174.900 0.082 0.000 1.349 416 G CA -0.457 44.705 45.100 0.104 0.000 0.847 416 G HN 0.011 8.374 8.290 0.121 0.000 0.548 417 V N 1.683 121.642 119.914 0.074 0.000 2.406 417 V HA 0.129 4.280 4.120 0.052 0.000 0.272 417 V C -0.615 175.504 176.094 0.043 0.000 1.043 417 V CA -1.068 61.264 62.300 0.055 0.000 0.915 417 V CB 0.429 32.280 31.823 0.047 0.000 0.988 417 V HN -0.380 7.794 8.190 0.080 0.064 0.466 418 L N 7.707 128.951 121.223 0.034 0.000 2.859 418 L HA -0.049 4.309 4.340 0.031 0.000 0.181 418 L C 1.098 177.979 176.870 0.017 0.000 1.196 418 L CA 0.204 55.060 54.840 0.026 0.000 1.062 418 L CB 0.124 42.195 42.059 0.021 0.000 1.961 418 L HN -0.100 8.247 8.230 0.034 -0.097 0.507 419 E N -0.287 119.919 120.200 0.011 0.000 2.024 419 E HA -0.128 4.226 4.350 0.006 0.000 0.190 419 E C -0.107 176.494 176.600 0.002 0.000 0.974 419 E CA 1.845 58.248 56.400 0.005 0.000 0.810 419 E CB 1.188 30.890 29.700 0.003 0.000 0.775 419 E HN 0.248 8.902 8.360 0.010 -0.288 0.453 420 S N -2.434 113.267 115.700 0.000 0.000 2.382 420 S HA 0.308 4.945 4.470 -0.000 -0.167 0.228 420 S C -1.854 172.745 174.600 -0.003 0.000 0.996 420 S CA 0.166 58.365 58.200 -0.001 0.000 1.094 420 S CB 1.047 64.245 63.200 -0.004 0.000 1.209 420 S HN 0.031 8.707 8.310 -0.000 -0.367 0.420 421 I N 4.360 124.930 120.570 0.000 0.000 2.685 421 I HA 0.082 4.250 4.170 -0.003 0.000 0.289 421 I C -2.387 173.733 176.117 0.004 0.000 1.292 421 I CA -0.573 60.727 61.300 -0.001 0.000 1.050 421 I CB 4.816 42.813 38.000 -0.006 0.000 1.301 421 I HN 0.753 9.528 8.210 0.004 -0.563 0.425 422 E N 7.117 127.319 120.200 0.004 0.000 2.344 422 E HA -0.031 4.325 4.350 0.010 0.000 0.270 422 E C 1.141 177.747 176.600 0.010 0.000 1.021 422 E CA 0.142 56.547 56.400 0.008 0.000 0.887 422 E CB 0.761 30.465 29.700 0.006 0.000 0.997 422 E HN 0.319 8.679 8.360 0.001 0.000 0.429 423 R N 3.712 124.222 120.500 0.016 0.000 2.127 423 R HA -0.331 4.021 4.340 0.020 0.000 0.238 423 R C 1.861 178.171 176.300 0.018 0.000 1.134 423 R CA 3.016 59.129 56.100 0.021 0.000 0.975 423 R CB -0.668 29.650 30.300 0.030 0.000 0.865 423 R HN 0.588 8.868 8.270 0.018 0.000 0.447 424 D N -1.479 118.930 120.400 0.015 0.000 2.224 424 D HA -0.150 4.500 4.640 0.017 0.000 0.205 424 D C 2.272 178.577 176.300 0.010 0.000 0.965 424 D CA 4.010 58.019 54.000 0.014 0.000 0.852 424 D CB -0.583 40.225 40.800 0.012 0.000 0.947 424 D HN 0.446 8.801 8.370 0.015 0.024 0.494 425 E N -0.685 119.519 120.200 0.006 0.000 2.216 425 E HA -0.179 4.174 4.350 0.006 0.000 0.192 425 E C 2.036 178.634 176.600 -0.004 0.000 0.988 425 E CA 2.174 58.576 56.400 0.003 0.000 0.834 425 E CB -0.574 29.126 29.700 -0.000 0.000 0.772 425 E HN -0.158 8.061 8.360 0.006 0.144 0.479 426 A N 0.577 123.392 122.820 -0.008 0.000 1.854 426 A HA -0.221 4.071 4.320 -0.046 0.000 0.214 426 A C 1.814 179.386 177.584 -0.019 0.000 1.192 426 A CA 3.137 55.159 52.037 -0.026 0.000 0.611 426 A CB -0.615 18.374 19.000 -0.018 0.000 0.832 426 A HN -0.358 7.683 8.150 -0.001 0.108 0.442 427 K N -1.418 118.985 120.400 0.005 0.000 2.032 427 K HA -0.426 3.908 4.320 0.024 0.000 0.209 427 K C 2.339 178.950 176.600 0.018 0.000 1.048 427 K CA 3.792 60.090 56.287 0.018 0.000 0.927 427 K CB -0.181 32.335 32.500 0.027 0.000 0.712 427 K HN 0.206 8.355 8.250 0.009 0.107 0.441 428 S N -1.190 114.519 115.700 0.016 0.000 2.382 428 S HA -0.260 4.219 4.470 0.015 0.000 0.228 428 S C 1.847 176.465 174.600 0.031 0.000 1.027 428 S CA 3.527 61.738 58.200 0.017 0.000 0.991 428 S CB -0.144 63.063 63.200 0.012 0.000 0.823 428 S HN 0.207 8.407 8.310 0.013 0.117 0.469 429 L N 2.076 123.322 121.223 0.038 0.000 1.994 429 L HA -0.292 4.145 4.340 0.160 0.000 0.208 429 L C 1.604 178.542 176.870 0.114 0.000 1.071 429 L CA 3.084 57.979 54.840 0.091 0.000 0.745 429 L CB -0.727 41.342 42.059 0.016 0.000 0.892 429 L HN -0.697 7.536 8.230 0.018 0.008 0.431 430 I N -0.965 119.606 120.570 0.002 0.000 2.127 430 I HA -0.700 3.408 4.170 -0.103 0.000 0.241 430 I C 2.087 178.246 176.117 0.070 0.000 1.075 430 I CA 4.584 65.871 61.300 -0.023 0.000 1.334 430 I CB -0.375 37.599 38.000 -0.043 0.000 1.040 430 I HN 0.441 8.637 8.210 -0.024 0.000 0.405 431 E N -0.737 119.497 120.200 0.056 0.000 2.085 431 E HA -0.257 4.394 4.350 0.059 -0.266 0.194 431 E C 3.250 179.860 176.600 0.017 0.000 0.994 431 E CA 2.629 59.055 56.400 0.045 0.000 0.801 431 E CB -0.602 29.115 29.700 0.028 0.000 0.743 431 E HN 0.081 8.466 8.360 0.042 0.000 0.453 432 R N -0.207 120.290 120.500 -0.004 0.000 2.120 432 R HA -0.223 4.040 4.340 -0.129 0.000 0.234 432 R C 1.760 177.900 176.300 -0.268 0.000 1.123 432 R CA 2.686 58.705 56.100 -0.135 0.000 0.975 432 R CB 0.081 30.284 30.300 -0.162 0.000 0.866 432 R HN -0.046 8.049 8.270 0.029 0.192 0.446 433 Y N -2.886 117.402 120.300 -0.021 0.000 2.583 433 Y HA 0.138 4.777 4.550 -0.011 -0.095 0.294 433 Y C -0.596 175.312 175.900 0.013 0.000 1.170 433 Y CA -0.066 58.025 58.100 -0.015 0.000 1.265 433 Y CB -0.356 38.078 38.460 -0.043 0.000 1.119 433 Y HN -0.588 7.677 8.280 0.178 0.122 0.522 434 G N -2.570 106.280 108.800 0.083 0.000 2.176 434 G HA2 -0.453 3.534 3.960 0.044 0.000 0.253 434 G HA3 -0.453 3.556 3.960 0.081 0.000 0.253 434 G C -0.405 174.563 174.900 0.113 0.000 0.979 434 G CA -0.044 45.103 45.100 0.078 0.000 0.641 434 G HN -0.410 7.711 8.290 0.039 0.193 0.530 435 G N -1.259 107.632 108.800 0.152 0.000 2.477 435 G HA2 0.359 4.627 3.960 0.201 0.000 0.304 435 G HA3 0.359 4.504 3.960 0.309 0.000 0.304 435 G C -2.584 172.413 174.900 0.160 0.000 1.175 435 G CA -1.626 43.600 45.100 0.210 0.000 0.907 435 G HN -0.084 8.241 8.290 0.147 0.053 0.509 436 K N 1.559 122.057 120.400 0.165 0.000 2.235 436 K HA 0.595 5.173 4.320 0.096 -0.201 0.266 436 K C -1.701 174.989 176.600 0.149 0.000 0.980 436 K CA -1.662 54.697 56.287 0.119 0.000 0.849 436 K CB 3.384 35.933 32.500 0.082 0.000 1.098 436 K HN -0.266 8.096 8.250 0.186 0.000 0.445 437 V N 7.852 127.839 119.914 0.122 0.000 2.427 437 V HA 0.900 5.405 4.120 0.177 -0.280 0.286 437 V C -1.107 175.041 176.094 0.090 0.000 1.034 437 V CA -1.505 60.871 62.300 0.127 0.000 0.893 437 V CB 1.170 33.055 31.823 0.103 0.000 0.982 437 V HN 0.623 9.254 8.190 0.095 -0.384 0.452 438 T N 8.621 123.229 114.554 0.090 0.000 2.864 438 T HA 0.341 4.725 4.350 0.057 0.000 0.299 438 T C -0.311 174.428 174.700 0.065 0.000 1.166 438 T CA -1.411 60.728 62.100 0.065 0.000 1.007 438 T CB 3.587 72.485 68.868 0.051 0.000 1.219 438 T HN 0.571 8.878 8.240 0.112 0.000 0.506 439 G N 1.643 110.474 108.800 0.052 0.000 2.939 439 G HA2 -0.058 3.939 3.960 0.062 0.000 0.210 439 G HA3 -0.058 3.931 3.960 0.048 0.000 0.210 439 G C -0.906 174.021 174.900 0.044 0.000 1.160 439 G CA -0.336 44.795 45.100 0.052 0.000 0.770 439 G HN 0.290 8.607 8.290 0.045 0.000 0.543 440 N N 0.257 118.979 118.700 0.037 0.000 2.372 440 N HA 0.137 4.893 4.740 0.026 0.000 0.285 440 N C -1.452 174.072 175.510 0.022 0.000 1.008 440 N CA -1.165 51.900 53.050 0.026 0.000 0.880 440 N CB 2.259 40.757 38.487 0.019 0.000 1.239 440 N HN -0.812 7.537 8.380 0.038 0.054 0.484 441 V N 6.829 126.753 119.914 0.017 0.000 2.493 441 V HA -0.226 3.901 4.120 0.012 0.000 0.292 441 V C -0.971 175.123 176.094 -0.001 0.000 1.016 441 V CA 1.239 63.544 62.300 0.008 0.000 1.097 441 V CB 0.375 32.199 31.823 0.002 0.000 0.947 441 V HN 0.442 8.642 8.190 0.017 0.000 0.479 442 S N 8.828 124.525 115.700 -0.005 0.000 2.745 442 S HA 0.312 4.779 4.470 -0.006 0.000 0.292 442 S C 0.286 174.874 174.600 -0.020 0.000 1.127 442 S CA -1.199 56.996 58.200 -0.008 0.000 1.007 442 S CB 1.582 64.780 63.200 -0.003 0.000 1.165 442 S HN 0.239 8.546 8.310 -0.005 0.000 0.544 443 K N 0.454 120.842 120.400 -0.019 0.000 2.487 443 K HA -0.040 4.262 4.320 -0.030 0.000 0.192 443 K C -0.201 176.380 176.600 -0.031 0.000 1.027 443 K CA 0.968 57.240 56.287 -0.025 0.000 1.054 443 K CB -0.022 32.466 32.500 -0.019 0.000 0.824 443 K HN 0.343 8.585 8.250 -0.013 0.000 0.510 444 K N -4.193 116.188 120.400 -0.031 0.000 2.564 444 K HA 0.303 4.601 4.320 -0.038 0.000 0.205 444 K C -0.407 176.159 176.600 -0.056 0.000 1.053 444 K CA -1.096 55.169 56.287 -0.036 0.000 1.072 444 K CB -1.160 31.328 32.500 -0.020 0.000 0.822 444 K HN -0.185 7.970 8.250 -0.025 0.080 0.497 445 T N 1.041 115.554 114.554 -0.067 0.000 2.732 445 T HA -0.105 4.336 4.350 -0.104 -0.153 0.261 445 T C 1.392 176.004 174.700 -0.146 0.000 1.040 445 T CA 3.765 65.806 62.100 -0.098 0.000 1.145 445 T CB 0.525 69.353 68.868 -0.067 0.000 0.866 445 T HN -0.525 7.610 8.240 -0.058 0.070 0.427 446 N N -4.064 114.549 118.700 -0.144 0.000 1.904 446 N HA -0.456 4.138 4.740 -0.243 0.000 0.217 446 N C -2.031 173.236 175.510 -0.406 0.000 1.020 446 N CA 3.153 56.061 53.050 -0.236 0.000 3.606 446 N CB -0.781 37.626 38.487 -0.134 0.000 0.733 446 N HN 0.338 8.646 8.380 -0.120 0.000 0.351 447 Y N -1.687 118.474 120.300 -0.232 0.000 2.329 447 Y HA 0.483 5.176 4.550 -0.070 -0.185 0.328 447 Y C -1.628 174.228 175.900 -0.075 0.000 0.992 447 Y CA -1.054 56.957 58.100 -0.149 0.000 1.151 447 Y CB 1.858 40.219 38.460 -0.165 0.000 1.150 447 Y HN -0.297 7.795 8.280 -0.135 0.106 0.450 448 L N 3.870 125.154 121.223 0.102 0.000 2.262 448 L HA 0.418 4.823 4.340 0.109 0.000 0.288 448 L C -1.667 175.293 176.870 0.149 0.000 1.035 448 L CA -1.470 53.432 54.840 0.103 0.000 0.820 448 L CB 2.359 44.445 42.059 0.044 0.000 1.204 448 L HN 0.987 9.251 8.230 0.057 0.000 0.424 449 V N 9.056 129.079 119.914 0.183 0.000 2.387 449 V HA 0.009 4.401 4.120 0.158 -0.177 0.260 449 V C -1.631 174.529 176.094 0.110 0.000 1.054 449 V CA 0.100 62.495 62.300 0.158 0.000 0.967 449 V CB -0.171 31.750 31.823 0.163 0.000 1.036 449 V HN 0.930 9.241 8.190 0.201 0.000 0.481 450 M N 9.047 128.702 119.600 0.091 0.000 2.134 450 M HA 0.763 5.500 4.480 0.079 -0.209 0.310 450 M C -1.276 175.064 176.300 0.066 0.000 0.966 450 M CA -1.676 53.670 55.300 0.076 0.000 0.922 450 M CB 3.824 36.462 32.600 0.065 0.000 1.537 450 M HN 0.653 9.000 8.290 0.094 0.000 0.424 451 G N 4.289 113.129 108.800 0.066 0.000 2.882 451 G HA2 0.425 4.415 3.960 0.050 0.000 0.164 451 G HA3 0.425 4.470 3.960 0.056 -0.051 0.164 451 G C -1.248 173.687 174.900 0.058 0.000 1.429 451 G CA -0.969 44.166 45.100 0.057 0.000 1.059 451 G HN 0.969 9.188 8.290 0.073 0.115 0.581 452 R N 0.215 120.750 120.500 0.058 0.000 2.272 452 R HA -0.011 4.359 4.340 0.050 0.000 0.334 452 R C -1.302 175.036 176.300 0.063 0.000 1.117 452 R CA 0.069 56.205 56.100 0.059 0.000 0.966 452 R CB -0.943 29.397 30.300 0.066 0.000 1.049 452 R HN 0.119 8.338 8.270 0.055 0.084 0.477 453 D N 1.388 121.823 120.400 0.059 0.000 2.745 453 D HA 0.186 4.794 4.640 -0.054 0.000 0.221 453 D C -0.871 175.501 176.300 0.120 0.000 1.237 453 D CA -0.055 53.998 54.000 0.089 0.000 0.781 453 D CB 2.916 43.848 40.800 0.220 0.000 1.575 453 D HN -0.164 8.241 8.370 0.058 0.000 0.482 454 S N 1.539 117.348 115.700 0.181 0.000 2.624 454 S HA 0.220 4.726 4.470 0.059 0.000 0.246 454 S C -0.212 174.440 174.600 0.086 0.000 1.072 454 S CA -0.435 57.829 58.200 0.106 0.000 1.045 454 S CB 0.561 63.786 63.200 0.041 0.000 0.851 454 S HN 0.043 8.527 8.310 0.290 0.000 0.480 455 G N 1.324 110.156 108.800 0.053 0.000 2.389 455 G HA2 0.064 3.828 3.960 -0.326 0.000 0.287 455 G HA3 0.064 3.872 3.960 -0.252 0.000 0.287 455 G C -0.696 174.138 174.900 -0.110 0.000 1.126 455 G CA -0.104 44.889 45.100 -0.179 0.000 1.073 455 G HN 0.130 8.779 8.290 0.156 -0.265 0.429 456 Q N 8.035 127.761 119.800 -0.122 0.000 2.170 456 Q HA -0.435 3.873 4.340 -0.054 0.000 0.203 456 Q C 1.578 177.534 176.000 -0.073 0.000 0.976 456 Q CA 3.573 59.328 55.803 -0.080 0.000 0.858 456 Q CB -0.070 28.620 28.738 -0.079 0.000 0.907 456 Q HN 0.423 8.597 8.270 -0.160 0.000 0.433 457 S N -0.951 114.689 115.700 -0.099 0.000 2.359 457 S HA -0.303 4.139 4.470 -0.048 0.000 0.223 457 S C 1.740 176.315 174.600 -0.041 0.000 1.039 457 S CA 3.040 61.201 58.200 -0.064 0.000 1.042 457 S CB -0.893 62.266 63.200 -0.068 0.000 0.915 457 S HN 0.356 8.553 8.310 -0.151 0.023 0.439 458 K N 1.030 121.404 120.400 -0.044 0.000 2.116 458 K HA -0.038 4.274 4.320 -0.013 0.000 0.203 458 K C 2.169 178.760 176.600 -0.014 0.000 1.052 458 K CA 2.073 58.349 56.287 -0.019 0.000 0.952 458 K CB -0.834 31.664 32.500 -0.004 0.000 0.729 458 K HN -0.291 7.918 8.250 -0.069 0.000 0.446 459 S N 2.175 117.864 115.700 -0.019 0.000 2.383 459 S HA -0.321 4.146 4.470 -0.005 0.000 0.227 459 S C 1.752 176.341 174.600 -0.019 0.000 1.026 459 S CA 4.185 62.377 58.200 -0.013 0.000 0.981 459 S CB -0.237 62.956 63.200 -0.011 0.000 0.818 459 S HN -0.455 7.838 8.310 -0.029 0.000 0.472 460 D N 0.971 121.357 120.400 -0.024 0.000 2.123 460 D HA -0.308 4.318 4.640 -0.023 0.000 0.196 460 D C 1.849 178.135 176.300 -0.022 0.000 0.992 460 D CA 3.808 57.794 54.000 -0.024 0.000 0.833 460 D CB 0.183 40.967 40.800 -0.026 0.000 0.954 460 D HN 0.264 8.512 8.370 -0.029 0.104 0.455 461 K N -1.595 118.792 120.400 -0.020 0.000 2.026 461 K HA -0.318 3.990 4.320 -0.019 0.000 0.208 461 K C 2.103 178.689 176.600 -0.024 0.000 1.048 461 K CA 2.950 59.226 56.287 -0.019 0.000 0.929 461 K CB -0.287 32.204 32.500 -0.015 0.000 0.713 461 K HN -0.553 7.685 8.250 -0.020 0.000 0.439 462 A N -1.501 121.304 122.820 -0.024 0.000 1.877 462 A HA -0.219 4.078 4.320 -0.038 0.000 0.216 462 A C 1.714 179.274 177.584 -0.039 0.000 1.186 462 A CA 2.723 54.740 52.037 -0.032 0.000 0.620 462 A CB -0.650 18.335 19.000 -0.025 0.000 0.822 462 A HN -0.733 7.406 8.150 -0.019 0.000 0.443 463 A N -1.501 121.300 122.820 -0.031 0.000 1.883 463 A HA -0.362 3.936 4.320 -0.036 0.000 0.217 463 A C 1.730 179.294 177.584 -0.032 0.000 1.186 463 A CA 2.798 54.816 52.037 -0.032 0.000 0.624 463 A CB -0.363 18.622 19.000 -0.025 0.000 0.822 463 A HN 0.203 8.338 8.150 -0.026 0.000 0.444 464 A N -3.488 119.315 122.820 -0.029 0.000 2.019 464 A HA -0.228 4.077 4.320 -0.025 0.000 0.219 464 A C 1.562 179.127 177.584 -0.031 0.000 1.164 464 A CA 2.240 54.261 52.037 -0.027 0.000 0.644 464 A CB -0.335 18.652 19.000 -0.023 0.000 0.805 464 A HN -0.112 8.022 8.150 -0.027 0.000 0.449 465 L N -5.482 115.719 121.223 -0.037 0.000 2.307 465 L HA 0.015 4.333 4.340 -0.037 0.000 0.211 465 L C 1.172 178.010 176.870 -0.054 0.000 1.099 465 L CA -0.035 54.779 54.840 -0.043 0.000 0.816 465 L CB 0.720 42.751 42.059 -0.047 0.000 0.952 465 L HN -0.872 7.189 8.230 -0.037 0.146 0.455 466 G N -2.216 106.548 108.800 -0.060 0.000 2.159 466 G HA2 -0.293 3.629 3.960 -0.064 0.000 0.227 466 G HA3 -0.293 3.625 3.960 -0.071 0.000 0.227 466 G C -0.700 174.136 174.900 -0.108 0.000 0.986 466 G CA -0.169 44.887 45.100 -0.073 0.000 0.651 466 G HN -0.189 7.961 8.290 -0.053 0.108 0.523 467 T N 3.760 118.250 114.554 -0.107 0.000 2.829 467 T HA -0.198 4.145 4.350 -0.202 -0.114 0.293 467 T C 0.105 174.719 174.700 -0.143 0.000 0.970 467 T CA 2.266 64.280 62.100 -0.144 0.000 1.168 467 T CB 0.118 68.925 68.868 -0.101 0.000 0.911 467 T HN -0.397 7.740 8.240 -0.082 0.054 0.535 468 K N 7.407 127.671 120.400 -0.227 0.000 2.144 468 K HA 0.176 4.429 4.320 -0.111 0.000 0.270 468 K C -1.160 175.394 176.600 -0.078 0.000 1.005 468 K CA -1.231 54.952 56.287 -0.172 0.000 0.932 468 K CB 1.276 33.624 32.500 -0.255 0.000 1.021 468 K HN 0.511 8.548 8.250 -0.355 0.000 0.462 469 I N 2.200 122.762 120.570 -0.013 0.000 2.365 469 I HA 0.588 4.965 4.170 0.051 -0.177 0.291 469 I C 0.589 176.757 176.117 0.085 0.000 1.004 469 I CA -2.523 58.800 61.300 0.039 0.000 1.311 469 I CB -0.696 37.320 38.000 0.027 0.000 1.401 469 I HN 0.240 8.437 8.210 -0.021 0.000 0.491 470 I N 1.675 122.323 120.570 0.130 0.000 3.002 470 I HA 0.649 4.889 4.170 0.118 0.000 0.310 470 I C -1.989 174.192 176.117 0.105 0.000 1.087 470 I CA -2.189 59.197 61.300 0.144 0.000 1.017 470 I CB 4.162 42.298 38.000 0.226 0.000 1.226 470 I HN 1.020 9.202 8.210 0.135 0.109 0.443 471 D N 0.846 121.294 120.400 0.081 0.000 2.487 471 D HA 0.299 4.974 4.640 0.058 0.000 0.262 471 D C 1.034 177.362 176.300 0.046 0.000 1.130 471 D CA -1.694 52.340 54.000 0.057 0.000 1.038 471 D CB 2.670 43.495 40.800 0.041 0.000 1.142 471 D HN -0.010 8.408 8.370 0.081 0.000 0.575 472 E N 0.887 121.104 120.200 0.029 0.000 2.058 472 E HA -0.409 3.944 4.350 0.006 0.000 0.194 472 E C 1.551 178.146 176.600 -0.008 0.000 0.997 472 E CA 3.661 60.066 56.400 0.008 0.000 0.801 472 E CB 0.113 29.816 29.700 0.005 0.000 0.746 472 E HN 0.425 8.803 8.360 0.029 0.000 0.450 473 D N -1.472 118.927 120.400 -0.001 0.000 2.149 473 D HA -0.175 4.453 4.640 -0.020 0.000 0.198 473 D C 2.495 178.790 176.300 -0.009 0.000 0.990 473 D CA 3.400 57.395 54.000 -0.009 0.000 0.839 473 D CB -0.478 40.322 40.800 -0.000 0.000 0.948 473 D HN -0.449 8.218 8.370 0.008 -0.292 0.460 474 G N -0.642 108.166 108.800 0.013 0.000 2.418 474 G HA2 -0.219 3.754 3.960 0.022 0.000 0.217 474 G HA3 -0.219 3.779 3.960 0.063 0.000 0.217 474 G C 1.174 176.069 174.900 -0.007 0.000 1.158 474 G CA 1.512 46.628 45.100 0.027 0.000 0.771 474 G HN -0.016 8.158 8.290 0.024 0.130 0.545 475 L N 1.593 122.804 121.223 -0.020 0.000 1.989 475 L HA -0.319 3.967 4.340 -0.090 0.000 0.211 475 L C 1.785 178.557 176.870 -0.163 0.000 1.071 475 L CA 2.845 57.624 54.840 -0.103 0.000 0.749 475 L CB 0.111 42.098 42.059 -0.120 0.000 0.890 475 L HN -0.406 7.743 8.230 0.003 0.083 0.431 476 L N -4.129 117.019 121.223 -0.125 0.000 2.201 476 L HA -0.288 3.942 4.340 -0.184 0.000 0.212 476 L C 2.019 178.820 176.870 -0.115 0.000 1.105 476 L CA 1.919 56.678 54.840 -0.135 0.000 0.775 476 L CB -1.873 40.127 42.059 -0.098 0.000 0.913 476 L HN -0.346 7.830 8.230 -0.090 0.000 0.440 477 N N 0.122 118.774 118.700 -0.080 0.000 2.120 477 N HA -0.292 4.416 4.740 -0.053 0.000 0.188 477 N C 2.352 177.819 175.510 -0.071 0.000 1.024 477 N CA 3.004 56.019 53.050 -0.058 0.000 0.852 477 N CB -0.215 38.256 38.487 -0.027 0.000 1.003 477 N HN -0.050 8.156 8.380 -0.067 0.133 0.424 478 L N -1.272 119.894 121.223 -0.096 0.000 2.017 478 L HA -0.349 3.947 4.340 -0.075 0.000 0.208 478 L C 1.802 178.600 176.870 -0.120 0.000 1.073 478 L CA 3.723 58.498 54.840 -0.107 0.000 0.745 478 L CB -0.249 41.716 42.059 -0.157 0.000 0.894 478 L HN -0.619 7.550 8.230 -0.103 0.000 0.432 479 I N -3.206 117.261 120.570 -0.172 0.000 2.439 479 I HA -0.452 3.595 4.170 -0.206 0.000 0.251 479 I C 2.197 178.218 176.117 -0.161 0.000 1.139 479 I CA 3.130 64.298 61.300 -0.220 0.000 1.438 479 I CB -0.349 37.435 38.000 -0.360 0.000 1.085 479 I HN -0.933 7.166 8.210 -0.186 0.000 0.427 480 R N -0.799 119.626 120.500 -0.125 0.000 2.120 480 R HA -0.284 4.207 4.340 -0.087 -0.204 0.234 480 R C 2.441 178.706 176.300 -0.059 0.000 1.123 480 R CA 2.869 58.919 56.100 -0.084 0.000 0.975 480 R CB 0.005 30.264 30.300 -0.068 0.000 0.866 480 R HN 0.271 8.451 8.270 -0.129 0.012 0.446 481 N N -0.287 118.379 118.700 -0.056 0.000 2.244 481 N HA -0.177 4.547 4.740 -0.026 0.000 0.183 481 N C 0.869 176.360 175.510 -0.030 0.000 1.016 481 N CA 2.662 55.691 53.050 -0.035 0.000 0.866 481 N CB -0.022 38.448 38.487 -0.029 0.000 0.980 481 N HN -0.415 7.792 8.380 -0.069 0.131 0.430 482 L N -2.518 118.679 121.223 -0.043 0.000 2.645 482 L HA 0.135 4.467 4.340 -0.014 0.000 0.235 482 L C -0.264 176.594 176.870 -0.021 0.000 1.150 482 L CA -0.073 54.750 54.840 -0.028 0.000 0.911 482 L CB -1.540 40.501 42.059 -0.030 0.000 1.077 482 L HN -0.634 7.425 8.230 -0.064 0.132 0.438 483 E N 0.000 120.183 120.200 -0.028 0.000 2.725 483 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 483 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 483 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 483 E HN 0.000 8.136 8.360 -0.036 0.203 0.440