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 1ngr_1_A DATA FIRST_RESID 334 DATA SEQUENCE GNLYSSLPLT KREEVEKLLN GDTWRHLAGE LGYQPEHIDS FTHEACPVRA DATA SEQUENCE LLASWGAQDS ATLDALLAAL RRIQRADIVE SLCSE 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 334 G HA2 0.000 nan 3.960 nan 0.000 0.244 334 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 334 G C 0.000 174.907 174.900 0.012 0.000 0.946 334 G CA 0.000 45.113 45.100 0.022 0.000 0.502 335 N N -0.236 118.468 118.700 0.007 0.000 2.483 335 N HA 0.170 4.907 4.740 -0.005 0.000 0.269 335 N C 0.238 175.754 175.510 0.010 0.000 1.209 335 N CA -0.769 52.280 53.050 -0.001 0.000 0.969 335 N CB 1.381 39.862 38.487 -0.011 0.000 1.173 335 N HN -0.100 8.284 8.380 0.006 0.000 0.475 336 L N -1.182 120.045 121.223 0.006 0.000 2.444 336 L HA -0.219 4.269 4.340 0.021 -0.135 0.251 336 L C 0.966 177.888 176.870 0.086 0.000 1.247 336 L CA 1.842 56.700 54.840 0.031 0.000 0.825 336 L CB 0.225 42.288 42.059 0.006 0.000 1.129 336 L HN 0.184 8.411 8.230 -0.005 0.000 0.527 337 Y N 0.230 120.575 120.300 0.075 0.000 2.301 337 Y HA -0.188 4.449 4.550 0.145 0.000 0.295 337 Y C 1.913 177.873 175.900 0.101 0.000 1.126 337 Y CA 3.205 61.398 58.100 0.155 0.000 1.154 337 Y CB 1.650 40.319 38.460 0.349 0.000 1.075 337 Y HN -0.103 8.327 8.280 0.250 0.000 0.534 338 S N -1.000 114.879 115.700 0.299 0.000 2.528 338 S HA -0.330 4.252 4.470 0.187 0.000 0.244 338 S C 1.228 175.875 174.600 0.078 0.000 0.982 338 S CA 2.164 60.464 58.200 0.168 0.000 0.953 338 S CB -0.775 62.504 63.200 0.131 0.000 0.754 338 S HN 0.364 8.847 8.310 0.289 0.000 0.529 339 S N 1.794 117.522 115.700 0.046 0.000 2.370 339 S HA -0.216 4.261 4.470 0.013 0.000 0.226 339 S C 0.204 174.803 174.600 -0.003 0.000 1.033 339 S CA 1.875 60.081 58.200 0.010 0.000 1.011 339 S CB 0.006 63.202 63.200 -0.008 0.000 0.852 339 S HN -0.309 7.924 8.310 0.061 0.113 0.457 340 L N 3.762 124.973 121.223 -0.020 0.000 2.638 340 L HA 0.080 4.409 4.340 -0.019 0.000 0.273 340 L C -1.012 175.867 176.870 0.016 0.000 1.147 340 L CA -1.151 53.679 54.840 -0.017 0.000 0.941 340 L CB 0.568 42.597 42.059 -0.051 0.000 1.251 340 L HN -0.812 7.384 8.230 -0.033 0.014 0.479 341 P HA 0.074 4.514 4.420 0.033 0.000 0.255 341 P C -1.633 175.680 177.300 0.021 0.000 1.248 341 P CA 0.085 63.199 63.100 0.022 0.000 0.807 341 P CB 0.271 31.980 31.700 0.015 0.000 1.150 342 L N -1.122 120.111 121.223 0.017 0.000 2.279 342 L HA 0.400 4.748 4.340 0.013 0.000 0.262 342 L C 0.308 177.187 176.870 0.015 0.000 1.019 342 L CA -1.508 53.340 54.840 0.012 0.000 0.823 342 L CB 2.447 44.509 42.059 0.005 0.000 1.358 342 L HN -0.863 7.288 8.230 0.014 0.087 0.432 343 T N 4.080 118.641 114.554 0.012 0.000 2.946 343 T HA -0.382 4.110 4.350 0.014 -0.134 0.270 343 T C 1.406 176.114 174.700 0.013 0.000 1.129 343 T CA 3.667 65.774 62.100 0.012 0.000 1.103 343 T CB -0.440 68.432 68.868 0.007 0.000 0.839 343 T HN 0.451 8.697 8.240 0.009 0.000 0.544 344 K N 1.576 121.982 120.400 0.010 0.000 2.113 344 K HA -0.301 4.025 4.320 0.009 0.000 0.208 344 K C 1.460 178.078 176.600 0.028 0.000 1.047 344 K CA 2.204 58.497 56.287 0.009 0.000 0.928 344 K CB -0.574 31.922 32.500 -0.007 0.000 0.716 344 K HN 0.018 8.193 8.250 0.007 0.079 0.446 345 R N -4.360 116.168 120.500 0.046 0.000 2.120 345 R HA -0.199 4.225 4.340 0.139 0.000 0.234 345 R C 2.289 178.625 176.300 0.060 0.000 1.123 345 R CA 1.895 58.050 56.100 0.091 0.000 0.975 345 R CB -0.561 29.806 30.300 0.112 0.000 0.866 345 R HN 0.019 8.190 8.270 0.036 0.120 0.446 346 E N -0.051 120.167 120.200 0.031 0.000 2.107 346 E HA -0.224 4.339 4.350 0.002 -0.212 0.191 346 E C 2.453 179.060 176.600 0.012 0.000 0.982 346 E CA 2.483 58.890 56.400 0.012 0.000 0.809 346 E CB -0.314 29.389 29.700 0.004 0.000 0.756 346 E HN -0.348 7.884 8.360 0.027 0.144 0.459 347 E N -1.714 118.497 120.200 0.018 0.000 2.331 347 E HA -0.268 4.090 4.350 0.013 0.000 0.199 347 E C 2.171 178.790 176.600 0.033 0.000 1.008 347 E CA 2.541 58.952 56.400 0.020 0.000 0.843 347 E CB -0.066 29.644 29.700 0.016 0.000 0.761 347 E HN 0.078 8.386 8.360 0.019 0.063 0.507 348 V N -1.411 118.536 119.914 0.054 0.000 2.719 348 V HA -0.359 3.807 4.120 0.076 0.000 0.252 348 V C 1.478 177.593 176.094 0.034 0.000 1.065 348 V CA 3.789 66.134 62.300 0.076 0.000 1.086 348 V CB 0.074 31.996 31.823 0.165 0.000 0.700 348 V HN -0.312 7.771 8.190 0.055 0.140 0.467 349 E N 0.073 120.275 120.200 0.003 0.000 2.160 349 E HA -0.421 3.893 4.350 -0.060 0.000 0.195 349 E C 1.694 178.287 176.600 -0.012 0.000 0.991 349 E CA 3.191 59.571 56.400 -0.033 0.000 0.810 349 E CB -0.745 28.924 29.700 -0.052 0.000 0.742 349 E HN -0.565 7.698 8.360 0.009 0.102 0.466 350 K N -1.616 118.786 120.400 0.004 0.000 2.057 350 K HA -0.242 4.082 4.320 0.006 0.000 0.206 350 K C 1.536 178.149 176.600 0.021 0.000 1.050 350 K CA 2.466 58.759 56.287 0.010 0.000 0.935 350 K CB 0.045 32.552 32.500 0.010 0.000 0.715 350 K HN -0.716 7.442 8.250 0.006 0.095 0.439 351 L N -2.841 118.400 121.223 0.030 0.000 2.062 351 L HA -0.173 4.186 4.340 0.031 0.000 0.202 351 L C 1.749 178.649 176.870 0.049 0.000 1.079 351 L CA 1.944 56.807 54.840 0.038 0.000 0.755 351 L CB 0.585 42.673 42.059 0.048 0.000 0.913 351 L HN -0.808 7.327 8.230 0.032 0.114 0.445 352 L N -1.291 119.968 121.223 0.059 0.000 2.544 352 L HA -0.161 4.232 4.340 0.088 0.000 0.240 352 L C -1.044 175.905 176.870 0.133 0.000 1.421 352 L CA -0.835 54.059 54.840 0.090 0.000 1.206 352 L CB -2.807 39.294 42.059 0.071 0.000 1.463 352 L HN 0.107 8.259 8.230 0.052 0.109 0.437 353 N N -0.152 118.616 118.700 0.114 0.000 2.307 353 N HA -0.117 4.669 4.740 0.076 0.000 0.230 353 N C 1.389 177.042 175.510 0.238 0.000 1.297 353 N CA -0.354 52.766 53.050 0.117 0.000 0.884 353 N CB 0.544 39.076 38.487 0.075 0.000 1.115 353 N HN -0.356 7.986 8.380 0.083 0.087 0.436 354 G N -1.464 107.457 108.800 0.202 0.000 3.003 354 G HA2 -0.192 4.054 3.960 0.476 0.000 0.266 354 G HA3 -0.192 3.871 3.960 0.171 0.000 0.266 354 G C -1.574 173.486 174.900 0.268 0.000 0.755 354 G CA 0.774 46.048 45.100 0.292 0.000 2.061 354 G HN 0.560 8.920 8.290 0.115 0.000 0.599 355 D N 3.041 123.613 120.400 0.286 0.000 1.818 355 D HA 0.009 4.714 4.640 0.110 0.000 0.138 355 D C 1.071 177.438 176.300 0.112 0.000 1.475 355 D CA 1.582 55.668 54.000 0.144 0.000 0.708 355 D CB 0.317 41.182 40.800 0.108 0.000 3.175 355 D HN -0.022 8.524 8.370 0.424 0.078 0.196 356 T N 5.226 119.841 114.554 0.102 0.000 2.951 356 T HA -0.070 4.323 4.350 0.071 0.000 0.268 356 T C 1.428 176.127 174.700 -0.001 0.000 1.073 356 T CA 4.250 66.375 62.100 0.043 0.000 1.134 356 T CB 0.352 69.201 68.868 -0.032 0.000 0.884 356 T HN -0.478 7.996 8.240 0.097 -0.176 0.479 357 W N 0.876 122.189 121.300 0.022 0.000 2.317 357 W HA -0.461 4.151 4.660 -0.079 0.000 0.318 357 W C 0.526 177.032 176.519 -0.022 0.000 1.227 357 W CA 3.104 60.424 57.345 -0.042 0.000 1.269 357 W CB -1.435 27.977 29.460 -0.081 0.000 1.155 357 W HN -0.035 8.284 8.180 0.258 0.016 0.484 358 R N -0.354 118.992 120.500 -1.922 0.000 2.136 358 R HA -0.594 2.573 4.340 -1.955 0.000 0.242 358 R C 2.309 178.196 176.300 -0.687 0.000 1.131 358 R CA 3.703 58.930 56.100 -1.456 0.000 0.937 358 R CB -0.864 28.829 30.300 -1.012 0.000 0.863 358 R HN -0.659 6.468 8.270 -1.904 0.000 0.435 359 H N -1.132 117.681 119.070 -0.429 0.000 2.319 359 H HA -0.271 4.164 4.556 -0.203 0.000 0.297 359 H C 2.650 177.854 175.328 -0.208 0.000 1.097 359 H CA 3.630 59.533 56.048 -0.243 0.000 1.285 359 H CB -0.232 29.425 29.762 -0.174 0.000 1.368 359 H HN -0.764 7.396 8.280 -0.200 0.000 0.495 360 L N -0.679 120.492 121.223 -0.087 0.000 2.017 360 L HA -0.368 3.915 4.340 -0.095 0.000 0.208 360 L C 1.136 177.914 176.870 -0.152 0.000 1.073 360 L CA 2.783 57.550 54.840 -0.121 0.000 0.745 360 L CB -0.451 41.534 42.059 -0.123 0.000 0.894 360 L HN 0.027 8.206 8.230 -0.084 0.000 0.432 361 A N -2.221 120.493 122.820 -0.176 0.000 1.892 361 A HA -0.412 3.910 4.320 0.003 0.000 0.218 361 A C 2.290 179.904 177.584 0.050 0.000 1.188 361 A CA 3.376 55.389 52.037 -0.042 0.000 0.631 361 A CB -1.044 17.904 19.000 -0.087 0.000 0.822 361 A HN 0.607 8.401 8.150 -0.286 0.185 0.447 362 G N -2.775 106.005 108.800 -0.033 0.000 2.421 362 G HA2 -0.356 3.869 3.960 0.080 0.000 0.216 362 G HA3 -0.356 3.584 3.960 -0.034 0.000 0.216 362 G C 1.881 176.787 174.900 0.009 0.000 1.171 362 G CA 1.744 46.850 45.100 0.010 0.000 0.775 362 G HN -0.343 7.863 8.290 -0.140 0.000 0.543 363 E N 1.581 121.765 120.200 -0.028 0.000 2.333 363 E HA -0.230 4.115 4.350 -0.008 0.000 0.198 363 E C 1.946 178.527 176.600 -0.030 0.000 1.007 363 E CA 1.850 58.235 56.400 -0.026 0.000 0.845 363 E CB -0.423 29.255 29.700 -0.037 0.000 0.766 363 E HN -0.526 7.742 8.360 -0.053 0.061 0.507 364 L N -1.929 119.260 121.223 -0.057 0.000 2.737 364 L HA 0.082 4.417 4.340 -0.008 0.000 0.236 364 L C -0.216 176.662 176.870 0.012 0.000 1.219 364 L CA -0.671 54.130 54.840 -0.065 0.000 1.021 364 L CB -1.077 40.753 42.059 -0.382 0.000 1.291 364 L HN -0.260 7.767 8.230 -0.054 0.170 0.470 365 G N -1.176 107.634 108.800 0.017 0.000 2.341 365 G HA2 -0.444 3.532 3.960 0.026 0.000 0.292 365 G HA3 -0.444 3.494 3.960 -0.038 0.000 0.292 365 G C -0.534 174.341 174.900 -0.042 0.000 1.021 365 G CA 0.996 46.091 45.100 -0.008 0.000 0.905 365 G HN -0.399 7.812 8.290 0.025 0.094 0.508 366 Y N 0.005 120.385 120.300 0.132 0.000 2.331 366 Y HA 0.136 4.747 4.550 0.101 0.000 0.338 366 Y C -0.399 175.582 175.900 0.135 0.000 0.976 366 Y CA -1.436 56.753 58.100 0.148 0.000 1.137 366 Y CB 1.065 39.686 38.460 0.268 0.000 1.172 366 Y HN -0.781 7.622 8.280 0.233 0.017 0.478 367 Q N 5.110 125.106 119.800 0.327 0.000 2.469 367 Q HA -0.088 4.339 4.340 0.146 0.000 0.279 367 Q C -0.534 175.571 176.000 0.177 0.000 1.097 367 Q CA -0.289 55.639 55.803 0.209 0.000 0.951 367 Q CB -0.010 28.846 28.738 0.196 0.000 1.297 367 Q HN 0.614 9.111 8.270 0.378 0.000 0.465 368 P HA -0.135 4.319 4.420 0.055 0.000 0.221 368 P C 1.009 178.335 177.300 0.042 0.000 1.150 368 P CA 2.508 65.639 63.100 0.053 0.000 0.800 368 P CB 0.174 31.882 31.700 0.014 0.000 0.787 369 E N -1.458 118.749 120.200 0.012 0.000 2.077 369 E HA -0.285 4.031 4.350 -0.056 0.000 0.193 369 E C 2.629 179.147 176.600 -0.137 0.000 0.989 369 E CA 3.991 60.348 56.400 -0.071 0.000 0.800 369 E CB -0.784 28.843 29.700 -0.121 0.000 0.746 369 E HN 0.734 9.096 8.360 0.025 0.012 0.452 370 H N -0.385 118.634 119.070 -0.085 0.000 2.389 370 H HA -0.160 4.162 4.556 -0.390 0.000 0.299 370 H C 2.265 177.505 175.328 -0.147 0.000 1.081 370 H CA 3.954 59.832 56.048 -0.283 0.000 1.345 370 H CB 0.388 29.923 29.762 -0.377 0.000 1.393 370 H HN -0.561 7.677 8.280 0.095 0.100 0.520 371 I N -0.378 120.335 120.570 0.238 0.000 2.264 371 I HA -0.600 4.016 4.170 0.743 0.000 0.248 371 I C 1.849 178.191 176.117 0.374 0.000 1.111 371 I CA 4.068 65.594 61.300 0.376 0.000 1.382 371 I CB -0.316 37.746 38.000 0.103 0.000 1.060 371 I HN -0.363 7.892 8.210 0.200 0.075 0.418 372 D N -1.147 119.373 120.400 0.200 0.000 2.123 372 D HA -0.198 4.613 4.640 0.286 0.000 0.200 372 D C 2.770 179.256 176.300 0.309 0.000 0.976 372 D CA 3.602 57.744 54.000 0.236 0.000 0.831 372 D CB 0.183 41.067 40.800 0.141 0.000 0.974 372 D HN -0.071 8.285 8.370 0.114 0.082 0.469 373 S N 0.277 116.032 115.700 0.093 0.000 2.515 373 S HA -0.153 4.357 4.470 0.066 0.000 0.231 373 S C 0.848 175.522 174.600 0.123 0.000 0.987 373 S CA 2.810 61.023 58.200 0.022 0.000 0.936 373 S CB -0.595 62.472 63.200 -0.222 0.000 0.766 373 S HN 0.121 8.250 8.310 -0.023 0.168 0.528 374 F N -0.715 119.335 119.950 0.167 0.000 2.473 374 F HA 0.042 4.569 4.527 -0.001 0.000 0.294 374 F C 1.651 177.431 175.800 -0.032 0.000 1.103 374 F CA 1.505 59.544 58.000 0.064 0.000 1.442 374 F CB -0.058 39.030 39.000 0.146 0.000 1.097 374 F HN 0.129 8.477 8.300 0.298 0.131 0.547 375 T N -1.954 112.791 114.554 0.320 0.000 3.113 375 T HA -0.132 4.196 4.350 -0.038 0.000 0.256 375 T C 0.657 175.342 174.700 -0.025 0.000 1.131 375 T CA 0.272 62.445 62.100 0.122 0.000 1.074 375 T CB -0.042 68.986 68.868 0.266 0.000 0.944 375 T HN -0.547 7.866 8.240 0.457 0.102 0.516 376 H N -0.616 118.496 119.070 0.069 0.000 2.451 376 H HA 0.079 4.650 4.556 0.025 0.000 0.294 376 H C 0.436 175.773 175.328 0.014 0.000 1.028 376 H CA 2.407 58.473 56.048 0.030 0.000 1.349 376 H CB 0.938 30.709 29.762 0.015 0.000 1.444 376 H HN -0.739 7.545 8.280 0.301 0.177 0.538 377 E N -0.657 119.629 120.200 0.143 0.000 2.428 377 E HA -0.206 4.187 4.350 0.072 0.000 0.257 377 E C 0.497 177.115 176.600 0.029 0.000 1.197 377 E CA 0.024 56.474 56.400 0.084 0.000 0.974 377 E CB 0.891 30.662 29.700 0.118 0.000 0.976 377 E HN -0.286 8.079 8.360 0.180 0.103 0.463 378 A N 0.525 123.353 122.820 0.014 0.000 1.884 378 A HA -0.251 4.066 4.320 -0.005 0.000 0.219 378 A C -0.510 177.046 177.584 -0.047 0.000 1.197 378 A CA 2.287 54.317 52.037 -0.011 0.000 0.637 378 A CB -0.150 18.846 19.000 -0.006 0.000 0.827 378 A HN 0.483 8.651 8.150 0.030 0.000 0.450 379 C N -6.247 113.005 119.300 -0.081 0.000 3.086 379 C HA 0.444 4.812 4.460 -0.153 0.000 0.311 379 C C -1.492 173.345 174.990 -0.255 0.000 1.260 379 C CA -3.740 55.183 59.018 -0.158 0.000 1.426 379 C CB 1.085 28.732 27.740 -0.155 0.000 1.826 379 C HN -0.514 7.678 8.230 -0.065 0.000 0.474 380 P HA -0.142 4.000 4.420 -0.666 -0.122 0.202 380 P C 1.215 178.065 177.300 -0.750 0.000 1.149 380 P CA 2.419 64.986 63.100 -0.887 0.000 0.931 380 P CB 0.342 30.881 31.700 -1.935 0.000 0.762 381 V N -0.876 118.623 119.914 -0.693 0.000 2.428 381 V HA -0.528 3.344 4.120 -0.413 0.000 0.255 381 V C 2.411 178.354 176.094 -0.252 0.000 1.080 381 V CA 4.173 66.235 62.300 -0.398 0.000 1.083 381 V CB -0.822 30.844 31.823 -0.261 0.000 0.665 381 V HN 0.434 8.124 8.190 -0.834 0.000 0.461 382 R N -1.128 119.249 120.500 -0.205 0.000 2.064 382 R HA -0.409 3.890 4.340 -0.068 0.000 0.228 382 R C 1.764 178.014 176.300 -0.083 0.000 1.144 382 R CA 3.806 59.843 56.100 -0.106 0.000 0.932 382 R CB -0.629 29.626 30.300 -0.075 0.000 0.833 382 R HN -0.335 7.758 8.270 -0.246 0.029 0.429 383 A N -1.623 121.149 122.820 -0.081 0.000 2.168 383 A HA -0.114 4.242 4.320 0.059 0.000 0.215 383 A C 1.702 179.283 177.584 -0.005 0.000 1.152 383 A CA 2.182 54.240 52.037 0.034 0.000 0.716 383 A CB -0.429 18.660 19.000 0.149 0.000 0.794 383 A HN -0.043 8.034 8.150 -0.121 0.000 0.465 384 L N -0.416 120.591 121.223 -0.360 0.000 2.068 384 L HA -0.163 3.473 4.340 -1.173 0.000 0.204 384 L C 1.316 178.092 176.870 -0.156 0.000 1.076 384 L CA 3.513 57.961 54.840 -0.653 0.000 0.753 384 L CB 0.263 41.855 42.059 -0.778 0.000 0.910 384 L HN 0.562 8.427 8.230 -0.391 0.131 0.439 385 L N -3.143 118.022 121.223 -0.096 0.000 2.395 385 L HA -0.265 4.121 4.340 0.078 0.000 0.218 385 L C 1.678 178.625 176.870 0.128 0.000 1.130 385 L CA 2.328 57.193 54.840 0.041 0.000 0.826 385 L CB -0.738 41.356 42.059 0.058 0.000 0.941 385 L HN -0.199 7.941 8.230 -0.150 0.000 0.451 386 A N -1.094 121.781 122.820 0.092 0.000 1.898 386 A HA -0.218 4.164 4.320 0.103 0.000 0.214 386 A C 0.952 178.623 177.584 0.146 0.000 1.183 386 A CA 2.532 54.633 52.037 0.107 0.000 0.622 386 A CB -0.297 18.753 19.000 0.083 0.000 0.824 386 A HN -0.435 7.719 8.150 0.044 0.022 0.444 387 S N -1.505 114.321 115.700 0.209 0.000 2.387 387 S HA 0.006 4.599 4.470 0.205 0.000 0.221 387 S C 1.841 176.671 174.600 0.383 0.000 1.041 387 S CA 3.149 61.520 58.200 0.285 0.000 0.959 387 S CB 0.627 64.056 63.200 0.381 0.000 0.843 387 S HN -0.320 7.998 8.310 0.193 0.107 0.488 388 W N 3.685 125.164 121.300 0.299 0.000 2.338 388 W HA -0.118 4.807 4.660 0.442 0.000 0.304 388 W C 1.644 178.243 176.519 0.132 0.000 1.212 388 W CA 3.512 61.035 57.345 0.296 0.000 1.264 388 W CB 0.063 29.642 29.460 0.198 0.000 1.142 388 W HN 0.526 8.881 8.180 0.480 0.113 0.512 389 G N -4.760 104.135 108.800 0.157 0.000 2.990 389 G HA2 -0.244 3.651 3.960 -0.108 0.000 0.206 389 G HA3 -0.244 3.960 3.960 0.148 -0.155 0.206 389 G C -1.019 173.868 174.900 -0.023 0.000 1.169 389 G CA 0.384 45.504 45.100 0.032 0.000 0.819 389 G HN -0.328 8.130 8.290 0.289 0.006 0.517 390 A N -1.046 121.757 122.820 -0.028 0.000 2.382 390 A HA 0.198 4.500 4.320 -0.030 0.000 0.228 390 A C -0.371 177.156 177.584 -0.094 0.000 1.217 390 A CA -0.468 51.550 52.037 -0.031 0.000 0.923 390 A CB 0.969 19.988 19.000 0.032 0.000 0.979 390 A HN -0.401 7.538 8.150 0.001 0.212 0.515 391 Q N -0.845 118.831 119.800 -0.208 0.000 2.256 391 Q HA 0.113 4.363 4.340 -0.150 0.000 0.232 391 Q C 0.456 176.284 176.000 -0.287 0.000 0.965 391 Q CA -0.836 54.815 55.803 -0.254 0.000 0.908 391 Q CB 0.865 29.391 28.738 -0.352 0.000 1.209 391 Q HN -0.384 7.595 8.270 -0.294 0.115 0.489 392 D N 1.218 121.492 120.400 -0.209 0.000 2.137 392 D HA -0.258 4.312 4.640 -0.116 0.000 0.189 392 D C 0.094 176.293 176.300 -0.168 0.000 0.998 392 D CA 2.507 56.417 54.000 -0.150 0.000 0.839 392 D CB 0.064 40.799 40.800 -0.108 0.000 0.962 392 D HN 0.304 8.570 8.370 -0.174 0.000 0.446 393 S N -3.067 112.514 115.700 -0.199 0.000 2.581 393 S HA 0.104 4.497 4.470 -0.128 0.000 0.245 393 S C -0.969 173.475 174.600 -0.259 0.000 1.115 393 S CA -0.526 57.580 58.200 -0.156 0.000 1.093 393 S CB 0.502 63.661 63.200 -0.070 0.000 0.853 393 S HN -0.342 7.849 8.310 -0.198 0.000 0.479 394 A N 3.884 126.366 122.820 -0.563 0.000 2.900 394 A HA 0.070 3.250 4.320 -1.899 0.000 0.246 394 A C -1.727 175.561 177.584 -0.494 0.000 1.725 394 A CA -0.157 51.113 52.037 -1.279 0.000 1.400 394 A CB -1.599 16.444 19.000 -1.595 0.000 0.973 394 A HN -0.346 7.435 8.150 -0.483 0.079 0.635 395 T N -2.345 112.185 114.554 -0.040 0.000 2.874 395 T HA 0.122 4.627 4.350 0.096 -0.097 0.281 395 T C 0.843 175.767 174.700 0.373 0.000 0.994 395 T CA -1.637 60.546 62.100 0.138 0.000 1.015 395 T CB 2.080 70.989 68.868 0.069 0.000 1.028 395 T HN -0.220 7.921 8.240 -0.029 0.082 0.523 396 L N 1.291 122.658 121.223 0.241 0.000 2.042 396 L HA -0.238 4.340 4.340 0.396 0.000 0.210 396 L C 0.767 177.780 176.870 0.238 0.000 1.076 396 L CA 3.146 58.111 54.840 0.208 0.000 0.749 396 L CB -0.715 41.313 42.059 -0.050 0.000 0.893 396 L HN 0.423 8.725 8.230 0.121 0.000 0.432 397 D N -3.550 116.949 120.400 0.166 0.000 2.310 397 D HA -0.241 4.465 4.640 0.111 0.000 0.212 397 D C 1.493 177.895 176.300 0.169 0.000 0.965 397 D CA 2.654 56.733 54.000 0.132 0.000 0.879 397 D CB -0.984 39.865 40.800 0.082 0.000 0.921 397 D HN 0.268 8.708 8.370 0.133 0.010 0.510 398 A N -0.004 122.978 122.820 0.270 0.000 1.874 398 A HA -0.126 4.320 4.320 0.210 0.000 0.214 398 A C 1.608 179.351 177.584 0.265 0.000 1.189 398 A CA 2.592 54.820 52.037 0.319 0.000 0.615 398 A CB -0.232 19.064 19.000 0.494 0.000 0.830 398 A HN -0.340 7.813 8.150 0.334 0.197 0.443 399 L N -0.519 120.883 121.223 0.299 0.000 2.046 399 L HA -0.349 3.791 4.340 -0.335 0.000 0.208 399 L C 1.590 178.472 176.870 0.020 0.000 1.077 399 L CA 3.276 58.074 54.840 -0.070 0.000 0.747 399 L CB 0.164 42.133 42.059 -0.150 0.000 0.896 399 L HN -0.499 8.079 8.230 0.580 0.000 0.432 400 L N -1.775 119.521 121.223 0.121 0.000 2.079 400 L HA -0.408 3.975 4.340 0.072 0.000 0.210 400 L C 0.980 177.879 176.870 0.048 0.000 1.081 400 L CA 3.242 58.132 54.840 0.083 0.000 0.752 400 L CB -0.278 41.838 42.059 0.095 0.000 0.896 400 L HN 0.291 8.642 8.230 0.200 0.000 0.433 401 A N -1.319 121.536 122.820 0.058 0.000 1.873 401 A HA -0.354 3.986 4.320 0.034 0.000 0.215 401 A C 1.800 179.394 177.584 0.017 0.000 1.186 401 A CA 2.930 54.992 52.037 0.041 0.000 0.616 401 A CB -1.045 17.990 19.000 0.058 0.000 0.823 401 A HN -0.479 7.615 8.150 0.090 0.110 0.442 402 A N -1.000 121.820 122.820 0.001 0.000 1.902 402 A HA -0.362 3.949 4.320 -0.016 0.000 0.217 402 A C 2.000 179.559 177.584 -0.040 0.000 1.181 402 A CA 2.903 54.921 52.037 -0.032 0.000 0.623 402 A CB -0.574 18.377 19.000 -0.081 0.000 0.818 402 A HN -0.283 7.874 8.150 0.011 0.000 0.443 403 L N -1.938 119.260 121.223 -0.041 0.000 2.012 403 L HA -0.495 3.819 4.340 -0.043 0.000 0.210 403 L C 1.885 178.743 176.870 -0.019 0.000 1.073 403 L CA 3.229 58.050 54.840 -0.031 0.000 0.748 403 L CB -0.276 41.774 42.059 -0.014 0.000 0.891 403 L HN 0.296 8.499 8.230 -0.045 0.000 0.431 404 R N -2.408 118.088 120.500 -0.006 0.000 2.148 404 R HA -0.415 3.921 4.340 -0.007 0.000 0.227 404 R C 2.505 178.801 176.300 -0.008 0.000 1.103 404 R CA 3.097 59.194 56.100 -0.003 0.000 0.983 404 R CB -0.107 30.197 30.300 0.006 0.000 0.874 404 R HN 0.097 8.260 8.270 0.002 0.107 0.451 405 R N 0.399 120.894 120.500 -0.007 0.000 2.091 405 R HA -0.211 4.126 4.340 -0.005 0.000 0.238 405 R C 1.662 177.952 176.300 -0.017 0.000 1.136 405 R CA 2.847 58.942 56.100 -0.009 0.000 0.959 405 R CB -0.054 30.243 30.300 -0.005 0.000 0.856 405 R HN -0.026 8.227 8.270 -0.006 0.013 0.437 406 I N -5.325 115.230 120.570 -0.026 0.000 3.752 406 I HA 0.156 4.305 4.170 -0.034 0.000 0.313 406 I C -1.035 175.053 176.117 -0.050 0.000 1.304 406 I CA -0.440 60.836 61.300 -0.040 0.000 1.171 406 I CB -0.618 37.352 38.000 -0.051 0.000 1.038 406 I HN -0.619 7.485 8.210 -0.028 0.089 0.427 407 Q N -4.829 114.950 119.800 -0.034 0.000 2.375 407 Q HA -0.427 4.031 4.340 -0.021 -0.131 0.242 407 Q C 0.480 176.459 176.000 -0.034 0.000 0.956 407 Q CA 1.619 57.404 55.803 -0.030 0.000 1.163 407 Q CB -1.945 26.776 28.738 -0.028 0.000 1.680 407 Q HN -0.508 7.534 8.270 -0.025 0.213 0.547 408 R N -0.172 120.304 120.500 -0.040 0.000 4.779 408 R HA 0.089 4.510 4.340 -0.039 -0.104 0.217 408 R C -0.550 175.739 176.300 -0.017 0.000 1.934 408 R CA -1.757 54.321 56.100 -0.037 0.000 1.623 408 R CB -2.014 28.256 30.300 -0.050 0.000 1.364 408 R HN -0.141 8.026 8.270 -0.042 0.077 0.799 409 A N 0.816 123.628 122.820 -0.013 0.000 2.067 409 A HA -0.272 4.049 4.320 0.001 0.000 0.219 409 A C 0.594 178.178 177.584 0.000 0.000 1.158 409 A CA 2.883 54.918 52.037 -0.003 0.000 0.661 409 A CB 0.153 19.150 19.000 -0.004 0.000 0.801 409 A HN 0.078 8.121 8.150 -0.018 0.096 0.452 410 D N -1.792 118.606 120.400 -0.004 0.000 2.116 410 D HA -0.364 4.277 4.640 0.001 0.000 0.193 410 D C 1.801 178.105 176.300 0.007 0.000 0.998 410 D CA 2.896 56.896 54.000 -0.000 0.000 0.836 410 D CB -1.083 39.714 40.800 -0.005 0.000 0.951 410 D HN 0.379 8.690 8.370 -0.010 0.053 0.449 411 I N -0.413 120.163 120.570 0.010 0.000 2.315 411 I HA -0.385 3.800 4.170 0.025 0.000 0.248 411 I C 1.880 178.015 176.117 0.031 0.000 1.117 411 I CA 2.869 64.183 61.300 0.023 0.000 1.404 411 I CB -0.382 37.634 38.000 0.027 0.000 1.071 411 I HN -0.977 7.235 8.210 0.003 0.000 0.419 412 V N 1.614 121.544 119.914 0.025 0.000 2.261 412 V HA -0.541 3.607 4.120 0.048 0.000 0.246 412 V C 2.153 178.261 176.094 0.023 0.000 1.047 412 V CA 4.956 67.274 62.300 0.031 0.000 1.015 412 V CB -0.600 31.237 31.823 0.024 0.000 0.642 412 V HN -0.675 7.415 8.190 0.016 0.110 0.446 413 E N -1.455 118.754 120.200 0.015 0.000 2.204 413 E HA -0.328 4.028 4.350 0.009 0.000 0.195 413 E C 2.633 179.238 176.600 0.009 0.000 0.990 413 E CA 2.669 59.075 56.400 0.010 0.000 0.821 413 E CB -0.812 28.892 29.700 0.006 0.000 0.750 413 E HN 0.094 8.462 8.360 0.013 0.000 0.477 414 S N 0.147 115.855 115.700 0.013 0.000 2.355 414 S HA -0.203 4.271 4.470 0.008 0.000 0.222 414 S C 2.333 176.940 174.600 0.011 0.000 1.031 414 S CA 3.104 61.312 58.200 0.012 0.000 0.993 414 S CB -0.078 63.132 63.200 0.017 0.000 0.859 414 S HN -0.732 7.574 8.310 0.015 0.013 0.453 415 L N 1.340 122.575 121.223 0.021 0.000 2.081 415 L HA -0.400 3.944 4.340 0.006 0.000 0.212 415 L C 2.294 179.157 176.870 -0.011 0.000 1.080 415 L CA 2.849 57.697 54.840 0.014 0.000 0.754 415 L CB -0.129 41.960 42.059 0.050 0.000 0.893 415 L HN 0.224 8.314 8.230 0.030 0.158 0.433 416 C N -2.999 116.301 119.300 -0.001 0.000 2.413 416 C HA -0.359 4.096 4.460 -0.009 0.000 0.277 416 C C 0.813 175.796 174.990 -0.012 0.000 1.265 416 C CA 3.023 62.037 59.018 -0.006 0.000 1.752 416 C CB -0.656 27.085 27.740 0.002 0.000 1.998 416 C HN 0.211 8.341 8.230 0.009 0.106 0.489 417 S N -4.310 111.384 115.700 -0.010 0.000 4.696 417 S HA 0.055 4.513 4.470 -0.020 0.000 0.185 417 S C -1.759 172.836 174.600 -0.009 0.000 1.139 417 S CA 0.593 58.785 58.200 -0.013 0.000 1.227 417 S CB 1.277 64.472 63.200 -0.010 0.000 1.682 417 S HN -0.284 7.903 8.310 -0.005 0.120 0.551 418 E N 0.000 120.198 120.200 -0.003 0.000 2.725 418 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 418 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 418 E CB 0.000 29.701 29.700 0.003 0.000 0.812 418 E HN 0.000 8.358 8.360 -0.003 0.000 0.440