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 1z9e_1_A DATA FIRST_RESID 347 DATA SEQUENCE SMDSRLQRIH AEIKNSLKID NLDVNRCIEA LDELASLQVT MQQAQKHTEM DATA SEQUENCE ITTLKKIRRF KVSQVIMEKS TMLYNKFKNM FLV 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 347 S HA 0.000 4.498 4.470 0.047 0.000 0.327 347 S C 0.000 174.635 174.600 0.059 0.000 1.055 347 S CA 0.000 58.227 58.200 0.045 0.000 1.107 347 S CB 0.000 63.222 63.200 0.037 0.000 0.593 348 M N 3.418 123.061 119.600 0.071 0.000 2.435 348 M HA -0.120 4.403 4.480 0.071 0.000 0.265 348 M C 0.033 176.423 176.300 0.150 0.000 1.104 348 M CA 2.041 57.395 55.300 0.090 0.000 1.140 348 M CB 0.500 33.152 32.600 0.086 0.000 1.372 348 M HN 0.452 8.782 8.290 0.065 0.000 0.456 349 D N -0.331 120.181 120.400 0.186 0.000 2.103 349 D HA -0.179 4.909 4.640 0.747 0.000 0.199 349 D C 1.871 178.337 176.300 0.277 0.000 0.978 349 D CA 3.699 57.915 54.000 0.360 0.000 0.829 349 D CB -0.153 40.750 40.800 0.171 0.000 0.981 349 D HN 0.231 8.679 8.370 0.129 0.000 0.464 350 S N 0.141 115.930 115.700 0.147 0.000 2.365 350 S HA -0.321 4.214 4.470 0.109 0.000 0.225 350 S C 1.848 176.494 174.600 0.076 0.000 1.039 350 S CA 3.140 61.401 58.200 0.102 0.000 1.033 350 S CB -0.215 63.025 63.200 0.065 0.000 0.887 350 S HN 0.051 8.432 8.310 0.118 0.000 0.447 351 R N 0.212 120.748 120.500 0.059 0.000 2.082 351 R HA -0.334 4.018 4.340 0.019 0.000 0.234 351 R C 2.448 178.738 176.300 -0.017 0.000 1.136 351 R CA 3.042 59.155 56.100 0.022 0.000 0.935 351 R CB -0.510 29.804 30.300 0.024 0.000 0.842 351 R HN -0.824 7.488 8.270 0.070 0.000 0.430 352 L N -0.886 120.291 121.223 -0.076 0.000 2.042 352 L HA -0.385 3.828 4.340 -0.212 0.000 0.210 352 L C 2.396 179.160 176.870 -0.177 0.000 1.076 352 L CA 3.036 57.706 54.840 -0.283 0.000 0.749 352 L CB -0.553 41.022 42.059 -0.808 0.000 0.893 352 L HN -0.713 7.501 8.230 -0.026 0.000 0.432 353 Q N -0.744 119.073 119.800 0.028 0.000 2.084 353 Q HA -0.394 4.099 4.340 0.256 0.000 0.202 353 Q C 2.542 178.600 176.000 0.096 0.000 0.978 353 Q CA 3.442 59.348 55.803 0.172 0.000 0.844 353 Q CB -0.012 28.855 28.738 0.215 0.000 0.898 353 Q HN 0.573 8.712 8.270 0.088 0.184 0.426 354 R N 0.061 120.591 120.500 0.051 0.000 2.081 354 R HA -0.293 4.063 4.340 0.026 0.000 0.235 354 R C 2.451 178.762 176.300 0.017 0.000 1.131 354 R CA 2.987 59.103 56.100 0.027 0.000 0.960 354 R CB -0.539 29.770 30.300 0.016 0.000 0.856 354 R HN 0.280 8.383 8.270 0.047 0.195 0.436 355 I N -0.028 120.542 120.570 -0.001 0.000 2.163 355 I HA -0.587 3.568 4.170 -0.026 0.000 0.243 355 I C 1.423 177.559 176.117 0.031 0.000 1.085 355 I CA 4.969 66.257 61.300 -0.020 0.000 1.347 355 I CB -0.126 37.831 38.000 -0.072 0.000 1.044 355 I HN -0.071 8.130 8.210 -0.015 0.000 0.408 356 H N 0.555 119.577 119.070 -0.080 0.000 2.319 356 H HA -0.536 3.966 4.556 -0.091 0.000 0.299 356 H C 1.774 177.069 175.328 -0.055 0.000 1.092 356 H CA 3.281 59.289 56.048 -0.068 0.000 1.302 356 H CB 0.589 30.333 29.762 -0.030 0.000 1.373 356 H HN -0.419 7.926 8.280 0.109 0.000 0.497 357 A N -2.341 120.491 122.820 0.020 0.000 1.948 357 A HA -0.388 3.852 4.320 -0.133 0.000 0.220 357 A C 2.426 179.982 177.584 -0.048 0.000 1.177 357 A CA 3.132 55.132 52.037 -0.062 0.000 0.636 357 A CB -0.938 18.044 19.000 -0.030 0.000 0.815 357 A HN -0.007 8.188 8.150 0.075 0.000 0.449 358 E N -1.276 118.910 120.200 -0.024 0.000 2.051 358 E HA -0.275 4.052 4.350 -0.039 0.000 0.189 358 E C 2.451 179.020 176.600 -0.051 0.000 0.979 358 E CA 2.487 58.866 56.400 -0.036 0.000 0.803 358 E CB 0.235 29.917 29.700 -0.029 0.000 0.761 358 E HN -0.454 7.801 8.360 -0.005 0.103 0.451 359 I N -0.442 120.104 120.570 -0.039 0.000 2.423 359 I HA -0.409 3.697 4.170 -0.108 0.000 0.254 359 I C 2.321 178.386 176.117 -0.087 0.000 1.151 359 I CA 3.895 65.152 61.300 -0.071 0.000 1.421 359 I CB -0.227 37.749 38.000 -0.041 0.000 1.079 359 I HN 0.714 8.794 8.210 -0.014 0.121 0.431 360 K N -3.468 116.894 120.400 -0.063 0.000 2.296 360 K HA -0.247 4.017 4.320 -0.093 0.000 0.200 360 K C 0.290 176.832 176.600 -0.097 0.000 1.048 360 K CA 2.771 59.001 56.287 -0.096 0.000 0.966 360 K CB -0.147 32.263 32.500 -0.150 0.000 0.754 360 K HN 0.046 8.241 8.250 -0.043 0.030 0.466 361 N N -2.486 116.163 118.700 -0.084 0.000 2.405 361 N HA 0.021 4.724 4.740 -0.062 0.000 0.175 361 N C 1.701 177.168 175.510 -0.072 0.000 1.051 361 N CA 1.940 54.950 53.050 -0.067 0.000 0.899 361 N CB 1.576 40.032 38.487 -0.053 0.000 1.000 361 N HN -0.415 7.752 8.380 -0.078 0.166 0.451 362 S N 0.270 115.912 115.700 -0.097 0.000 2.436 362 S HA -0.069 4.458 4.470 -0.062 -0.093 0.228 362 S C 0.850 175.350 174.600 -0.167 0.000 1.014 362 S CA 3.168 61.305 58.200 -0.105 0.000 0.950 362 S CB 0.415 63.545 63.200 -0.118 0.000 0.784 362 S HN -0.056 8.192 8.310 -0.104 0.000 0.504 363 L N 1.058 122.125 121.223 -0.259 0.000 2.888 363 L HA 0.147 4.142 4.340 -0.575 0.000 0.237 363 L C -1.294 175.501 176.870 -0.125 0.000 1.288 363 L CA -0.337 54.264 54.840 -0.398 0.000 1.110 363 L CB -0.829 40.897 42.059 -0.556 0.000 1.441 363 L HN -0.885 7.212 8.230 -0.222 0.000 0.474 364 K N -0.254 120.117 120.400 -0.048 0.000 2.616 364 K HA 0.226 4.553 4.320 0.012 0.000 0.241 364 K C 0.007 176.623 176.600 0.027 0.000 0.961 364 K CA -1.441 54.844 56.287 -0.003 0.000 0.942 364 K CB 0.458 32.942 32.500 -0.027 0.000 1.153 364 K HN -0.737 7.376 8.250 -0.054 0.104 0.452 365 I N 5.903 126.507 120.570 0.057 0.000 2.399 365 I HA -0.526 3.684 4.170 0.066 0.000 0.254 365 I C 1.084 177.217 176.117 0.028 0.000 1.146 365 I CA 3.330 64.662 61.300 0.054 0.000 1.412 365 I CB -0.404 37.629 38.000 0.055 0.000 1.076 365 I HN 0.773 9.028 8.210 0.074 0.000 0.432 366 D N -0.019 120.392 120.400 0.018 0.000 2.265 366 D HA -0.187 4.458 4.640 0.009 0.000 0.208 366 D C 0.342 176.645 176.300 0.005 0.000 0.977 366 D CA 2.572 56.577 54.000 0.008 0.000 0.871 366 D CB -0.246 40.556 40.800 0.002 0.000 0.925 366 D HN 0.255 8.598 8.370 0.019 0.038 0.485 367 N N -3.215 115.488 118.700 0.005 0.000 2.577 367 N HA 0.085 4.827 4.740 0.002 0.000 0.285 367 N C -1.843 173.669 175.510 0.004 0.000 1.658 367 N CA -0.430 52.620 53.050 0.001 0.000 0.865 367 N CB 1.531 40.012 38.487 -0.009 0.000 1.419 367 N HN 0.264 8.462 8.380 0.008 0.187 0.495 368 L N 2.027 123.262 121.223 0.019 0.000 2.894 368 L HA -0.252 4.283 4.340 0.039 -0.172 0.286 368 L C -0.477 176.406 176.870 0.022 0.000 1.077 368 L CA 1.351 56.213 54.840 0.035 0.000 1.070 368 L CB -0.972 41.121 42.059 0.057 0.000 1.470 368 L HN -0.817 7.329 8.230 0.023 0.098 0.452 369 D N 7.634 128.037 120.400 0.004 0.000 2.434 369 D HA 0.198 4.842 4.640 0.006 0.000 0.275 369 D C 0.060 176.356 176.300 -0.007 0.000 1.172 369 D CA -0.858 53.141 54.000 -0.002 0.000 0.916 369 D CB 0.748 41.540 40.800 -0.014 0.000 1.041 369 D HN -0.476 7.888 8.370 -0.010 0.000 0.501 370 V N 1.282 121.205 119.914 0.015 0.000 2.332 370 V HA -0.524 3.598 4.120 0.004 0.000 0.248 370 V C 0.776 176.869 176.094 -0.001 0.000 1.055 370 V CA 4.154 66.464 62.300 0.016 0.000 1.038 370 V CB 0.017 31.869 31.823 0.049 0.000 0.651 370 V HN 0.031 8.238 8.190 0.029 0.000 0.450 371 N N -1.501 117.199 118.700 0.001 0.000 2.091 371 N HA -0.432 4.307 4.740 -0.002 0.000 0.193 371 N C 1.611 177.113 175.510 -0.014 0.000 1.021 371 N CA 3.137 56.184 53.050 -0.004 0.000 0.862 371 N CB -1.061 37.425 38.487 -0.002 0.000 1.018 371 N HN 0.247 8.631 8.380 0.006 0.000 0.429 372 R N 1.294 121.782 120.500 -0.020 0.000 2.082 372 R HA -0.336 3.990 4.340 -0.022 0.000 0.234 372 R C 2.033 178.311 176.300 -0.038 0.000 1.136 372 R CA 3.332 59.415 56.100 -0.028 0.000 0.935 372 R CB -0.465 29.815 30.300 -0.033 0.000 0.842 372 R HN -0.687 7.475 8.270 -0.017 0.098 0.430 373 C N -1.313 117.956 119.300 -0.052 0.000 2.388 373 C HA -0.352 4.063 4.460 -0.075 0.000 0.277 373 C C 2.231 177.192 174.990 -0.050 0.000 1.210 373 C CA 4.560 63.538 59.018 -0.068 0.000 1.743 373 C CB -1.272 26.410 27.740 -0.096 0.000 2.047 373 C HN -0.721 7.477 8.230 -0.054 0.000 0.458 374 I N -0.035 120.515 120.570 -0.032 0.000 2.113 374 I HA -0.697 3.461 4.170 -0.020 0.000 0.242 374 I C 1.820 177.924 176.117 -0.022 0.000 1.057 374 I CA 4.660 65.948 61.300 -0.020 0.000 1.314 374 I CB -0.555 37.441 38.000 -0.007 0.000 1.022 374 I HN 0.332 8.525 8.210 -0.028 0.000 0.408 375 E N -1.434 118.754 120.200 -0.020 0.000 2.118 375 E HA -0.414 3.928 4.350 -0.013 0.000 0.195 375 E C 2.196 178.781 176.600 -0.024 0.000 0.992 375 E CA 3.447 59.837 56.400 -0.018 0.000 0.804 375 E CB -0.265 29.426 29.700 -0.015 0.000 0.741 375 E HN 0.458 8.690 8.360 -0.020 0.117 0.458 376 A N -0.165 122.635 122.820 -0.034 0.000 1.968 376 A HA -0.205 4.093 4.320 -0.038 0.000 0.217 376 A C 2.174 179.726 177.584 -0.054 0.000 1.169 376 A CA 2.898 54.908 52.037 -0.045 0.000 0.638 376 A CB -0.697 18.269 19.000 -0.057 0.000 0.812 376 A HN -0.146 7.870 8.150 -0.036 0.113 0.446 377 L N -2.143 119.049 121.223 -0.052 0.000 2.083 377 L HA -0.489 3.806 4.340 -0.075 0.000 0.209 377 L C 2.115 178.966 176.870 -0.032 0.000 1.083 377 L CA 3.294 58.103 54.840 -0.052 0.000 0.752 377 L CB -0.869 41.167 42.059 -0.038 0.000 0.899 377 L HN 0.454 8.423 8.230 -0.047 0.232 0.433 378 D N -0.662 119.725 120.400 -0.021 0.000 2.149 378 D HA -0.185 4.452 4.640 -0.005 0.000 0.206 378 D C 2.133 178.429 176.300 -0.007 0.000 0.967 378 D CA 4.115 58.109 54.000 -0.009 0.000 0.848 378 D CB 0.456 41.252 40.800 -0.006 0.000 0.998 378 D HN -0.190 8.071 8.370 -0.022 0.096 0.474 379 E N 0.604 120.797 120.200 -0.012 0.000 2.204 379 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 379 E C 2.457 179.054 176.600 -0.006 0.000 0.990 379 E CA 2.435 58.831 56.400 -0.008 0.000 0.821 379 E CB -0.221 29.471 29.700 -0.013 0.000 0.750 379 E HN 0.256 8.490 8.360 -0.017 0.116 0.477 380 L N -1.627 119.585 121.223 -0.019 0.000 2.202 380 L HA -0.156 4.184 4.340 0.000 0.000 0.205 380 L C 0.554 177.441 176.870 0.028 0.000 1.083 380 L CA 1.419 56.251 54.840 -0.014 0.000 0.790 380 L CB 0.184 42.193 42.059 -0.084 0.000 0.942 380 L HN 0.042 8.119 8.230 -0.030 0.135 0.452 381 A N -2.903 119.925 122.820 0.014 0.000 1.902 381 A HA -0.306 4.050 4.320 0.060 0.000 0.217 381 A C 1.402 179.013 177.584 0.044 0.000 1.181 381 A CA 2.656 54.715 52.037 0.037 0.000 0.623 381 A CB -0.185 18.825 19.000 0.015 0.000 0.818 381 A HN -0.281 7.678 8.150 -0.008 0.186 0.443 382 S N -3.512 112.206 115.700 0.030 0.000 2.470 382 S HA -0.123 4.363 4.470 0.027 0.000 0.225 382 S C 0.441 175.061 174.600 0.033 0.000 1.006 382 S CA 0.116 58.333 58.200 0.027 0.000 0.934 382 S CB 0.385 63.596 63.200 0.017 0.000 0.778 382 S HN -0.483 7.839 8.310 0.020 0.000 0.517 383 L N 3.190 124.437 121.223 0.040 0.000 2.698 383 L HA -0.161 4.199 4.340 0.033 0.000 0.272 383 L C -0.835 176.065 176.870 0.051 0.000 1.154 383 L CA 0.382 55.248 54.840 0.044 0.000 0.964 383 L CB -0.187 41.902 42.059 0.050 0.000 1.272 383 L HN -0.791 7.329 8.230 0.037 0.133 0.483 384 Q N 5.519 125.340 119.800 0.036 0.000 2.409 384 Q HA -0.112 4.243 4.340 0.024 0.000 0.240 384 Q C -1.302 174.713 176.000 0.025 0.000 1.226 384 Q CA 0.133 55.952 55.803 0.026 0.000 0.895 384 Q CB -1.044 27.705 28.738 0.020 0.000 1.491 384 Q HN 0.226 8.515 8.270 0.031 0.000 0.509 385 V N 4.213 124.137 119.914 0.017 0.000 2.769 385 V HA 0.285 4.424 4.120 0.032 0.000 0.312 385 V C -0.542 175.531 176.094 -0.035 0.000 1.058 385 V CA -1.357 60.948 62.300 0.009 0.000 0.952 385 V CB 2.354 34.194 31.823 0.029 0.000 1.019 385 V HN -0.262 7.938 8.190 0.016 0.000 0.445 386 T N 2.130 116.681 114.554 -0.005 0.000 2.858 386 T HA 0.315 4.644 4.350 -0.035 0.000 0.285 386 T C 0.698 175.421 174.700 0.039 0.000 1.052 386 T CA -2.779 59.316 62.100 -0.009 0.000 1.009 386 T CB 1.787 70.651 68.868 -0.008 0.000 1.241 386 T HN -0.134 8.122 8.240 0.026 0.000 0.542 387 M N 0.181 119.785 119.600 0.006 0.000 2.549 387 M HA -0.262 4.215 4.480 -0.005 0.000 0.260 387 M C 1.102 177.332 176.300 -0.117 0.000 1.076 387 M CA 2.409 57.642 55.300 -0.112 0.000 1.090 387 M CB 0.062 32.500 32.600 -0.270 0.000 1.418 387 M HN 0.480 8.757 8.290 -0.023 0.000 0.486 388 Q N -0.744 119.029 119.800 -0.047 0.000 2.033 388 Q HA -0.197 4.105 4.340 -0.063 0.000 0.196 388 Q C 1.427 177.435 176.000 0.014 0.000 0.970 388 Q CA 2.929 58.712 55.803 -0.033 0.000 0.828 388 Q CB -0.078 28.646 28.738 -0.023 0.000 0.895 388 Q HN -0.654 7.543 8.270 -0.029 0.056 0.440 389 Q N -3.320 116.511 119.800 0.051 0.000 2.331 389 Q HA -0.102 4.277 4.340 0.066 0.000 0.203 389 Q C 1.859 177.972 176.000 0.189 0.000 0.944 389 Q CA 1.671 57.531 55.803 0.095 0.000 0.892 389 Q CB -0.051 28.744 28.738 0.095 0.000 0.983 389 Q HN 0.055 8.351 8.270 0.043 0.000 0.482 390 A N -0.987 121.973 122.820 0.232 0.000 2.178 390 A HA 0.038 4.654 4.320 0.493 0.000 0.211 390 A C 1.488 179.364 177.584 0.486 0.000 1.157 390 A CA 1.161 53.446 52.037 0.413 0.000 0.780 390 A CB -0.486 18.738 19.000 0.373 0.000 0.828 390 A HN 0.142 8.365 8.150 0.169 0.029 0.476 391 Q N -1.279 118.662 119.800 0.235 0.000 2.234 391 Q HA -0.279 4.093 4.340 0.053 0.000 0.206 391 Q C 1.782 177.855 176.000 0.122 0.000 0.980 391 Q CA 3.186 59.043 55.803 0.090 0.000 0.869 391 Q CB -0.205 28.491 28.738 -0.069 0.000 0.912 391 Q HN -0.328 7.980 8.270 0.132 0.041 0.436 392 K N -4.364 116.078 120.400 0.069 0.000 2.426 392 K HA -0.049 4.267 4.320 -0.007 0.000 0.193 392 K C 0.751 177.304 176.600 -0.078 0.000 1.028 392 K CA -0.417 55.848 56.287 -0.036 0.000 1.047 392 K CB -0.100 32.324 32.500 -0.127 0.000 0.821 392 K HN -0.423 7.841 8.250 0.075 0.031 0.513 393 H N 0.439 119.600 119.070 0.152 0.000 2.610 393 H HA 0.248 4.859 4.556 0.090 0.000 0.302 393 H C 0.456 175.852 175.328 0.114 0.000 1.063 393 H CA -0.868 55.253 56.048 0.121 0.000 1.159 393 H CB -0.485 29.360 29.762 0.138 0.000 1.427 393 H HN -0.056 8.189 8.280 0.270 0.197 0.553 394 T N -0.718 113.974 114.554 0.229 0.000 2.759 394 T HA -0.410 4.089 4.350 0.249 0.000 0.269 394 T C 1.458 176.223 174.700 0.108 0.000 1.042 394 T CA 4.979 67.199 62.100 0.199 0.000 1.140 394 T CB -0.313 68.661 68.868 0.177 0.000 0.864 394 T HN -0.388 7.865 8.240 0.190 0.101 0.455 395 E N 1.119 121.378 120.200 0.098 0.000 2.110 395 E HA -0.278 4.113 4.350 0.069 0.000 0.193 395 E C 1.865 178.444 176.600 -0.034 0.000 0.988 395 E CA 2.861 59.307 56.400 0.076 0.000 0.804 395 E CB -0.520 29.259 29.700 0.132 0.000 0.745 395 E HN 0.161 8.574 8.360 0.112 0.015 0.458 396 M N 0.477 120.003 119.600 -0.123 0.000 2.123 396 M HA -0.290 3.461 4.480 -1.215 0.000 0.263 396 M C 2.050 178.151 176.300 -0.332 0.000 1.069 396 M CA 3.601 58.586 55.300 -0.526 0.000 1.133 396 M CB 0.213 32.598 32.600 -0.359 0.000 1.356 396 M HN -0.604 7.604 8.290 0.044 0.109 0.415 397 I N -0.874 119.606 120.570 -0.149 0.000 2.248 397 I HA -0.626 3.418 4.170 -0.210 0.000 0.248 397 I C 1.689 177.720 176.117 -0.145 0.000 1.107 397 I CA 4.312 65.536 61.300 -0.127 0.000 1.373 397 I CB -0.438 37.562 38.000 0.000 0.000 1.055 397 I HN 0.006 8.191 8.210 -0.041 0.000 0.418 398 T N 0.939 115.440 114.554 -0.088 0.000 2.833 398 T HA -0.361 3.944 4.350 -0.075 0.000 0.269 398 T C 1.803 176.428 174.700 -0.125 0.000 1.054 398 T CA 5.341 67.394 62.100 -0.078 0.000 1.135 398 T CB -0.322 68.538 68.868 -0.013 0.000 0.869 398 T HN 0.176 8.377 8.240 -0.050 0.009 0.466 399 T N 4.783 119.247 114.554 -0.150 0.000 2.674 399 T HA -0.349 3.979 4.350 -0.037 0.000 0.265 399 T C 1.545 176.129 174.700 -0.193 0.000 1.039 399 T CA 4.173 66.200 62.100 -0.123 0.000 1.150 399 T CB -0.794 67.963 68.868 -0.185 0.000 0.864 399 T HN -0.766 7.227 8.240 -0.187 0.134 0.427 400 L N 0.690 121.744 121.223 -0.282 0.000 2.012 400 L HA -0.476 3.701 4.340 -0.272 0.000 0.210 400 L C 2.254 178.862 176.870 -0.437 0.000 1.073 400 L CA 3.240 57.876 54.840 -0.341 0.000 0.748 400 L CB -0.598 41.225 42.059 -0.393 0.000 0.891 400 L HN -0.070 7.976 8.230 -0.307 0.000 0.431 401 K N -2.376 117.704 120.400 -0.533 0.000 2.209 401 K HA -0.293 3.548 4.320 -0.799 0.000 0.204 401 K C 2.852 179.299 176.600 -0.254 0.000 1.048 401 K CA 2.998 58.961 56.287 -0.541 0.000 0.940 401 K CB -0.339 31.918 32.500 -0.406 0.000 0.729 401 K HN -0.236 7.739 8.250 -0.459 0.000 0.451 402 K N -0.253 120.040 120.400 -0.178 0.000 2.167 402 K HA -0.125 4.154 4.320 -0.068 0.000 0.203 402 K C 2.244 178.805 176.600 -0.065 0.000 1.052 402 K CA 2.136 58.369 56.287 -0.089 0.000 0.956 402 K CB 0.124 32.588 32.500 -0.060 0.000 0.735 402 K HN -0.296 7.686 8.250 -0.196 0.150 0.451 403 I N -1.023 119.491 120.570 -0.094 0.000 3.176 403 I HA -0.359 3.812 4.170 0.001 0.000 0.275 403 I C 1.097 177.231 176.117 0.028 0.000 1.298 403 I CA 1.781 63.057 61.300 -0.040 0.000 1.445 403 I CB -0.484 37.442 38.000 -0.123 0.000 1.075 403 I HN -0.007 8.024 8.210 -0.145 0.093 0.482 404 R N -0.009 120.467 120.500 -0.039 0.000 2.170 404 R HA -0.373 3.969 4.340 0.003 0.000 0.242 404 R C 0.992 177.315 176.300 0.039 0.000 1.145 404 R CA 2.832 58.927 56.100 -0.009 0.000 0.984 404 R CB -0.459 29.811 30.300 -0.050 0.000 0.869 404 R HN -0.613 7.417 8.270 -0.102 0.180 0.455 405 R N -4.543 115.987 120.500 0.050 0.000 2.275 405 R HA -0.125 4.230 4.340 0.026 0.000 0.199 405 R C 0.986 177.337 176.300 0.086 0.000 0.989 405 R CA 0.752 56.883 56.100 0.051 0.000 1.016 405 R CB 0.232 30.557 30.300 0.043 0.000 0.918 405 R HN -0.855 7.400 8.270 0.037 0.037 0.473 406 F N 2.948 122.879 119.950 -0.031 0.000 2.626 406 F HA -0.089 4.424 4.527 -0.022 0.000 0.374 406 F C -1.089 174.698 175.800 -0.021 0.000 1.184 406 F CA -1.024 56.961 58.000 -0.026 0.000 1.339 406 F CB -1.101 37.880 39.000 -0.032 0.000 1.730 406 F HN 0.316 8.566 8.300 0.249 0.200 0.650 407 K N 3.121 123.402 120.400 -0.198 0.000 2.525 407 K HA -0.138 4.118 4.320 -0.106 0.000 0.192 407 K C 0.011 176.417 176.600 -0.323 0.000 1.029 407 K CA 1.103 57.279 56.287 -0.186 0.000 1.029 407 K CB -0.547 31.891 32.500 -0.104 0.000 0.814 407 K HN 0.308 8.415 8.250 -0.134 0.062 0.503 408 V N -2.164 117.384 119.914 -0.610 0.000 2.332 408 V HA -0.242 3.679 4.120 -0.332 0.000 0.248 408 V C 0.163 176.016 176.094 -0.403 0.000 1.055 408 V CA 2.121 64.096 62.300 -0.543 0.000 1.038 408 V CB 0.216 31.557 31.823 -0.804 0.000 0.651 408 V HN -0.136 7.480 8.190 -0.824 0.080 0.450 409 S N -3.508 111.916 115.700 -0.460 0.000 2.687 409 S HA 0.107 4.530 4.470 -0.078 0.000 0.283 409 S C -0.621 173.955 174.600 -0.040 0.000 1.170 409 S CA -0.930 57.207 58.200 -0.105 0.000 1.008 409 S CB 2.083 65.380 63.200 0.161 0.000 1.026 409 S HN -0.745 7.049 8.310 -0.847 0.009 0.541 410 Q N 1.968 121.769 119.800 0.001 0.000 2.316 410 Q HA 0.120 4.460 4.340 -0.001 0.000 0.235 410 Q C 1.047 177.064 176.000 0.028 0.000 0.863 410 Q CA 1.186 56.992 55.803 0.006 0.000 0.939 410 Q CB 0.676 29.411 28.738 -0.006 0.000 1.108 410 Q HN 0.440 8.716 8.270 0.010 0.000 0.522 411 V N -0.468 119.472 119.914 0.042 0.000 2.795 411 V HA -0.184 3.954 4.120 0.029 0.000 0.243 411 V C 0.991 177.118 176.094 0.054 0.000 1.069 411 V CA 2.395 64.719 62.300 0.040 0.000 1.089 411 V CB 0.869 32.712 31.823 0.033 0.000 0.756 411 V HN -0.702 7.517 8.190 0.049 0.000 0.471 412 I N 0.928 121.554 120.570 0.092 0.000 2.163 412 I HA -0.606 3.592 4.170 0.046 0.000 0.243 412 I C 1.630 177.799 176.117 0.087 0.000 1.085 412 I CA 4.921 66.279 61.300 0.098 0.000 1.347 412 I CB -0.029 38.100 38.000 0.215 0.000 1.044 412 I HN -0.777 7.501 8.210 0.114 0.000 0.408 413 M N -2.812 116.862 119.600 0.123 0.000 2.229 413 M HA -0.428 4.104 4.480 0.086 0.000 0.264 413 M C 1.911 178.243 176.300 0.055 0.000 1.063 413 M CA 4.317 59.671 55.300 0.090 0.000 1.114 413 M CB -0.789 31.865 32.600 0.091 0.000 1.387 413 M HN 0.054 8.432 8.290 0.147 0.000 0.420 414 E N 0.643 120.870 120.200 0.046 0.000 2.007 414 E HA -0.433 3.938 4.350 0.034 0.000 0.194 414 E C 2.490 179.106 176.600 0.026 0.000 0.999 414 E CA 3.906 60.326 56.400 0.033 0.000 0.811 414 E CB -0.423 29.293 29.700 0.026 0.000 0.762 414 E HN -0.261 8.021 8.360 0.051 0.108 0.450 415 K N -1.624 118.786 120.400 0.017 0.000 2.152 415 K HA -0.267 4.056 4.320 0.005 0.000 0.206 415 K C 2.591 179.187 176.600 -0.006 0.000 1.048 415 K CA 2.578 58.867 56.287 0.003 0.000 0.933 415 K CB -0.465 32.031 32.500 -0.007 0.000 0.721 415 K HN -0.320 7.942 8.250 0.020 0.000 0.447 416 S N -0.943 114.754 115.700 -0.004 0.000 2.359 416 S HA -0.291 4.137 4.470 -0.069 0.000 0.223 416 S C 1.984 176.615 174.600 0.052 0.000 1.039 416 S CA 3.953 62.141 58.200 -0.020 0.000 1.042 416 S CB -0.327 62.860 63.200 -0.021 0.000 0.915 416 S HN -0.113 8.185 8.310 0.007 0.016 0.439 417 T N 3.802 118.410 114.554 0.090 0.000 2.821 417 T HA -0.330 4.210 4.350 0.317 0.000 0.267 417 T C 2.278 177.021 174.700 0.072 0.000 1.046 417 T CA 3.909 66.101 62.100 0.153 0.000 1.139 417 T CB -0.557 68.379 68.868 0.114 0.000 0.871 417 T HN -0.220 8.059 8.240 0.064 0.000 0.454 418 M N 1.467 121.091 119.600 0.039 0.000 2.144 418 M HA -0.340 4.149 4.480 0.016 0.000 0.260 418 M C 2.486 178.799 176.300 0.022 0.000 1.067 418 M CA 3.347 58.659 55.300 0.021 0.000 1.095 418 M CB -0.594 32.015 32.600 0.015 0.000 1.365 418 M HN -0.035 8.216 8.290 0.037 0.062 0.406 419 L N -2.086 119.143 121.223 0.009 0.000 2.221 419 L HA -0.186 4.190 4.340 0.060 0.000 0.202 419 L C 1.598 178.468 176.870 -0.001 0.000 1.074 419 L CA 2.848 57.683 54.840 -0.009 0.000 0.795 419 L CB 0.007 41.990 42.059 -0.127 0.000 0.960 419 L HN -0.028 8.099 8.230 0.003 0.105 0.458 420 Y N 0.396 120.598 120.300 -0.164 0.000 2.256 420 Y HA -0.551 3.852 4.550 -0.245 0.000 0.288 420 Y C 1.484 177.388 175.900 0.007 0.000 1.155 420 Y CA 2.678 60.696 58.100 -0.137 0.000 1.203 420 Y CB -0.477 37.906 38.460 -0.129 0.000 0.980 420 Y HN 0.817 9.026 8.280 0.079 0.118 0.530 421 N N -1.541 117.017 118.700 -0.236 0.000 2.120 421 N HA -0.378 4.056 4.740 -0.510 0.000 0.188 421 N C 1.980 177.410 175.510 -0.133 0.000 1.024 421 N CA 3.920 56.797 53.050 -0.287 0.000 0.852 421 N CB -0.059 38.354 38.487 -0.122 0.000 1.003 421 N HN 0.527 8.740 8.380 -0.048 0.138 0.424 422 K N -0.469 119.933 120.400 0.004 0.000 2.155 422 K HA -0.247 4.081 4.320 0.013 0.000 0.203 422 K C 2.641 179.295 176.600 0.090 0.000 1.052 422 K CA 2.563 58.887 56.287 0.063 0.000 0.948 422 K CB -0.254 32.321 32.500 0.124 0.000 0.728 422 K HN -0.747 7.436 8.250 0.031 0.085 0.448 423 F N 0.044 119.898 119.950 -0.160 0.000 2.128 423 F HA -0.258 4.132 4.527 -0.228 0.000 0.295 423 F C 1.614 177.280 175.800 -0.224 0.000 1.100 423 F CA 3.213 61.065 58.000 -0.247 0.000 1.260 423 F CB -0.157 38.680 39.000 -0.271 0.000 1.009 423 F HN 0.007 8.396 8.300 0.343 0.117 0.476 424 K N -0.256 120.110 120.400 -0.056 0.000 1.978 424 K HA -0.494 3.859 4.320 0.056 0.000 0.214 424 K C 2.193 178.812 176.600 0.032 0.000 1.049 424 K CA 3.659 59.913 56.287 -0.056 0.000 0.939 424 K CB -0.103 32.201 32.500 -0.327 0.000 0.721 424 K HN 0.243 8.405 8.250 -0.148 0.000 0.441 425 N N -1.453 117.232 118.700 -0.024 0.000 2.091 425 N HA -0.329 4.416 4.740 0.008 0.000 0.193 425 N C 2.532 178.076 175.510 0.056 0.000 1.021 425 N CA 3.046 56.101 53.050 0.008 0.000 0.862 425 N CB -0.441 38.035 38.487 -0.017 0.000 1.018 425 N HN -0.568 7.759 8.380 -0.089 0.000 0.429 426 M N -1.786 117.860 119.600 0.077 0.000 2.296 426 M HA -0.258 4.259 4.480 0.062 0.000 0.265 426 M C 1.320 177.789 176.300 0.282 0.000 1.064 426 M CA 3.468 58.844 55.300 0.127 0.000 1.109 426 M CB 0.067 32.708 32.600 0.068 0.000 1.396 426 M HN -0.589 7.720 8.290 0.041 0.005 0.430 427 F N -3.505 116.414 119.950 -0.051 0.000 2.727 427 F HA 0.045 4.552 4.527 -0.033 0.000 0.302 427 F C 0.499 176.294 175.800 -0.008 0.000 1.097 427 F CA 0.924 58.912 58.000 -0.021 0.000 1.330 427 F CB 0.438 39.450 39.000 0.020 0.000 1.084 427 F HN -0.445 7.924 8.300 0.372 0.154 0.578 428 L N -2.098 119.210 121.223 0.143 0.000 2.356 428 L HA 0.179 4.563 4.340 0.073 0.000 0.193 428 L C -0.741 176.145 176.870 0.027 0.000 1.087 428 L CA 1.316 56.198 54.840 0.070 0.000 0.817 428 L CB 2.272 44.364 42.059 0.054 0.000 1.035 428 L HN -0.239 7.864 8.230 0.147 0.215 0.482 429 V N 0.000 119.926 119.914 0.020 0.000 2.409 429 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 429 V CA 0.000 62.300 62.300 0.000 0.000 1.235 429 V CB 0.000 31.824 31.823 0.002 0.000 1.184 429 V HN 0.000 8.209 8.190 0.032 0.000 0.556