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 2k7f_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 4.356 4.320 0.060 0.000 0.191 375 K C 0.000 176.667 176.600 0.111 0.000 0.988 375 K CA 0.000 56.326 56.287 0.065 0.000 0.838 375 K CB 0.000 32.527 32.500 0.045 0.000 1.064 376 R N 1.337 121.908 120.500 0.119 0.000 2.404 376 R HA 0.172 4.688 4.340 0.293 0.000 0.291 376 R C -0.692 175.697 176.300 0.147 0.000 1.025 376 R CA 0.158 56.363 56.100 0.175 0.000 0.991 376 R CB 0.706 31.076 30.300 0.117 0.000 1.053 376 R HN -0.179 8.143 8.270 0.086 0.000 0.479 377 T N -0.306 114.350 114.554 0.170 0.000 2.661 377 T HA 0.030 4.403 4.350 0.039 0.000 0.305 377 T C -1.044 173.594 174.700 -0.102 0.000 1.441 377 T CA -0.858 61.292 62.100 0.082 0.000 0.999 377 T CB 1.213 70.183 68.868 0.170 0.000 1.650 377 T HN -0.145 8.254 8.240 0.264 0.000 0.489 378 N N 2.835 121.501 118.700 -0.057 0.000 3.243 378 N HA 0.122 4.685 4.740 -0.295 0.000 0.310 378 N C 0.452 175.906 175.510 -0.092 0.000 1.313 378 N CA -0.224 52.741 53.050 -0.142 0.000 1.204 378 N CB -1.980 36.482 38.487 -0.041 0.000 1.483 378 N HN 0.432 8.828 8.380 0.027 0.000 0.553 379 Y N -1.564 118.722 120.300 -0.023 0.000 2.509 379 Y HA -0.281 4.176 4.550 -0.156 0.000 0.293 379 Y C 1.133 176.726 175.900 -0.512 0.000 1.133 379 Y CA 1.059 59.007 58.100 -0.253 0.000 1.283 379 Y CB -0.971 37.402 38.460 -0.145 0.000 1.001 379 Y HN -0.305 7.528 8.280 -0.601 0.087 0.555 380 Q N -0.484 119.120 119.800 -0.326 0.000 2.436 380 Q HA -0.314 3.963 4.340 -0.105 0.000 0.209 380 Q C 0.888 176.795 176.000 -0.154 0.000 0.965 380 Q CA 1.627 57.314 55.803 -0.195 0.000 0.910 380 Q CB -0.717 27.900 28.738 -0.201 0.000 0.980 380 Q HN 0.124 8.006 8.270 -0.568 0.047 0.491 381 A N -0.490 122.253 122.820 -0.129 0.000 1.872 381 A HA -0.183 4.131 4.320 -0.010 0.000 0.214 381 A C 1.520 179.145 177.584 0.067 0.000 1.187 381 A CA 2.693 54.727 52.037 -0.005 0.000 0.614 381 A CB -0.227 18.812 19.000 0.065 0.000 0.826 381 A HN -0.591 7.300 8.150 -0.152 0.168 0.442 382 Y N -5.839 114.524 120.300 0.106 0.000 2.466 382 Y HA 0.114 4.763 4.550 0.164 0.000 0.272 382 Y C 1.150 177.154 175.900 0.173 0.000 1.169 382 Y CA -1.050 57.149 58.100 0.166 0.000 1.285 382 Y CB -0.825 37.749 38.460 0.189 0.000 1.078 382 Y HN -0.763 7.448 8.280 -0.115 0.000 0.523 383 R N 1.408 121.782 120.500 -0.211 0.000 2.189 383 R HA -0.353 3.890 4.340 -0.162 0.000 0.223 383 R C 1.805 178.094 176.300 -0.019 0.000 1.092 383 R CA 3.481 59.491 56.100 -0.150 0.000 0.989 383 R CB -0.549 29.656 30.300 -0.158 0.000 0.876 383 R HN -0.239 7.672 8.270 -0.295 0.182 0.457 384 S N -0.291 115.433 115.700 0.041 0.000 2.359 384 S HA -0.362 4.267 4.470 0.029 -0.141 0.224 384 S C 1.263 175.927 174.600 0.106 0.000 1.035 384 S CA 3.313 61.551 58.200 0.065 0.000 1.018 384 S CB 0.066 63.313 63.200 0.079 0.000 0.876 384 S HN -0.135 8.171 8.310 0.044 0.030 0.448 385 Y N 1.466 121.804 120.300 0.062 0.000 2.337 385 Y HA -0.197 4.382 4.550 0.048 0.000 0.293 385 Y C 0.691 176.636 175.900 0.076 0.000 1.123 385 Y CA 1.661 59.802 58.100 0.068 0.000 1.201 385 Y CB 0.008 38.517 38.460 0.082 0.000 1.011 385 Y HN -0.858 7.617 8.280 0.324 0.000 0.545 386 L N -1.106 119.880 121.223 -0.394 0.000 1.961 386 L HA -0.332 3.519 4.340 -0.815 0.000 0.210 386 L C 1.583 178.302 176.870 -0.253 0.000 1.072 386 L CA 2.266 56.845 54.840 -0.435 0.000 0.749 386 L CB 0.424 42.429 42.059 -0.090 0.000 0.889 386 L HN -0.390 7.742 8.230 -0.034 0.077 0.432 387 N N -5.426 113.196 118.700 -0.130 0.000 2.184 387 N HA 0.035 4.721 4.740 -0.091 0.000 0.206 387 N C -0.864 174.615 175.510 -0.052 0.000 1.151 387 N CA -0.855 52.146 53.050 -0.083 0.000 0.878 387 N CB 1.194 39.645 38.487 -0.060 0.000 1.014 387 N HN 0.005 8.325 8.380 -0.100 0.000 0.512 388 R N -4.834 115.641 120.500 -0.041 0.000 3.423 388 R HA -0.404 4.204 4.340 0.013 -0.261 0.271 388 R C -1.232 175.066 176.300 -0.004 0.000 1.093 388 R CA 1.076 57.172 56.100 -0.007 0.000 0.730 388 R CB -3.197 27.099 30.300 -0.006 0.000 1.190 388 R HN -0.560 7.621 8.270 -0.056 0.055 0.437 389 E N -0.684 119.511 120.200 -0.007 0.000 2.314 389 E HA 0.030 4.376 4.350 -0.006 0.000 0.262 389 E C -0.735 175.865 176.600 0.001 0.000 1.093 389 E CA 0.231 56.627 56.400 -0.006 0.000 0.908 389 E CB 1.298 30.991 29.700 -0.012 0.000 1.091 389 E HN -0.963 7.389 8.360 -0.012 0.000 0.425 390 G N -0.243 108.556 108.800 -0.001 0.000 2.372 390 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.207 390 G HA3 -0.100 3.863 3.960 0.005 0.000 0.207 390 G C -2.984 171.916 174.900 0.000 0.000 1.473 390 G CA -0.778 44.322 45.100 0.001 0.000 1.183 390 G HN 0.278 8.567 8.290 -0.003 0.000 0.607 391 P HA 0.018 4.436 4.420 -0.004 0.000 0.264 391 P C -0.724 176.574 177.300 -0.003 0.000 1.236 391 P CA -0.558 62.539 63.100 -0.004 0.000 0.811 391 P CB -0.085 31.612 31.700 -0.006 0.000 0.840 392 K N 6.718 127.117 120.400 -0.002 0.000 1.995 392 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 392 K C 0.877 177.475 176.600 -0.003 0.000 1.041 392 K CA 2.376 58.662 56.287 -0.001 0.000 0.942 392 K CB 0.245 32.745 32.500 0.000 0.000 0.731 392 K HN 0.308 8.556 8.250 -0.002 0.000 0.439 393 A N -0.111 122.706 122.820 -0.005 0.000 3.157 393 A HA 0.190 4.507 4.320 -0.005 0.000 0.276 393 A C -1.436 176.143 177.584 -0.009 0.000 1.524 393 A CA -1.011 51.022 52.037 -0.006 0.000 1.236 393 A CB -1.156 17.840 19.000 -0.007 0.000 1.173 393 A HN -0.038 8.108 8.150 -0.005 0.000 0.595 394 L N 1.958 123.176 121.223 -0.008 0.000 2.255 394 L HA -0.117 4.481 4.340 -0.011 -0.266 0.289 394 L C 0.613 177.479 176.870 -0.008 0.000 1.046 394 L CA -1.039 53.796 54.840 -0.009 0.000 0.816 394 L CB 0.167 42.222 42.059 -0.008 0.000 1.197 394 L HN -0.516 7.658 8.230 -0.006 0.052 0.427 395 G N 7.273 116.068 108.800 -0.009 0.000 2.134 395 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.209 395 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.209 395 G C -0.494 174.402 174.900 -0.007 0.000 0.993 395 G CA 0.118 45.214 45.100 -0.007 0.000 0.669 395 G HN 0.850 9.534 8.290 -0.012 -0.401 0.519 396 S N -2.528 113.167 115.700 -0.008 0.000 3.041 396 S HA 0.054 4.520 4.470 -0.006 0.000 0.244 396 S C -0.723 173.871 174.600 -0.010 0.000 0.837 396 S CA 0.795 58.990 58.200 -0.007 0.000 1.206 396 S CB 0.531 63.728 63.200 -0.006 0.000 1.218 396 S HN -0.371 8.125 8.310 -0.010 -0.192 0.591 397 K N 1.001 121.393 120.400 -0.014 0.000 2.770 397 K HA 0.063 4.373 4.320 -0.016 0.000 0.195 397 K C -0.672 175.912 176.600 -0.027 0.000 1.515 397 K CA 0.507 56.783 56.287 -0.018 0.000 1.199 397 K CB 1.080 33.569 32.500 -0.018 0.000 1.681 397 K HN -0.229 8.012 8.250 -0.015 0.000 0.586 398 E N 0.252 120.434 120.200 -0.030 0.000 2.602 398 E HA 0.006 4.322 4.350 -0.057 0.000 0.255 398 E C -0.171 176.407 176.600 -0.037 0.000 1.268 398 E CA -1.094 55.279 56.400 -0.045 0.000 1.007 398 E CB 1.103 30.774 29.700 -0.049 0.000 1.208 398 E HN -0.118 8.227 8.360 -0.025 0.000 0.584 399 I N -3.450 117.088 120.570 -0.052 0.000 7.686 399 I HA -0.232 3.917 4.170 -0.034 0.000 0.126 399 I C -2.185 173.935 176.117 0.005 0.000 1.840 399 I CA -0.553 60.736 61.300 -0.019 0.000 2.048 399 I CB -2.345 35.661 38.000 0.009 0.000 3.688 399 I HN 0.285 8.445 8.210 -0.083 0.000 0.172 400 P HA 0.317 4.745 4.420 0.013 0.000 0.293 400 P C -0.569 176.797 177.300 0.110 0.000 1.304 400 P CA -0.693 62.424 63.100 0.029 0.000 0.767 400 P CB 1.075 32.764 31.700 -0.018 0.000 1.247 401 K N -3.275 117.177 120.400 0.086 0.000 2.593 401 K HA 0.221 4.591 4.320 0.083 0.000 0.208 401 K C 0.321 176.976 176.600 0.092 0.000 1.051 401 K CA -0.653 55.681 56.287 0.078 0.000 1.111 401 K CB -0.282 32.238 32.500 0.034 0.000 0.849 401 K HN 0.097 8.380 8.250 0.055 0.000 0.479 402 G N -0.537 108.374 108.800 0.185 0.000 2.599 402 G HA2 0.093 4.227 3.960 0.097 0.000 0.264 402 G HA3 0.093 4.189 3.960 0.227 0.000 0.264 402 G C -0.462 174.528 174.900 0.151 0.000 1.200 402 G CA -0.744 44.466 45.100 0.183 0.000 0.896 402 G HN -0.765 7.593 8.290 0.252 0.083 0.536 403 A N 1.563 124.437 122.820 0.091 0.000 2.566 403 A HA -0.072 4.213 4.320 -0.058 0.000 0.245 403 A C 0.756 178.260 177.584 -0.133 0.000 1.056 403 A CA 0.571 52.602 52.037 -0.010 0.000 0.757 403 A CB 0.544 19.557 19.000 0.021 0.000 0.979 403 A HN 0.023 8.229 8.150 0.093 0.000 0.508 404 E N 3.893 123.881 120.200 -0.352 0.000 2.267 404 E HA -0.405 3.083 4.350 -1.438 0.000 0.197 404 E C 0.641 177.090 176.600 -0.251 0.000 0.998 404 E CA 2.965 58.993 56.400 -0.619 0.000 0.830 404 E CB -0.560 28.893 29.700 -0.411 0.000 0.751 404 E HN 0.591 8.799 8.360 -0.252 0.000 0.491 405 N N -6.116 112.534 118.700 -0.084 0.000 2.461 405 N HA -0.114 4.630 4.740 0.007 0.000 0.188 405 N C 0.698 176.259 175.510 0.085 0.000 1.134 405 N CA 1.041 54.096 53.050 0.008 0.000 0.878 405 N CB -0.965 37.523 38.487 0.001 0.000 0.972 405 N HN -0.357 7.927 8.380 -0.089 0.043 0.456 406 C N 0.955 120.347 119.300 0.153 0.000 2.386 406 C HA -0.353 4.175 4.460 0.113 0.000 0.279 406 C C 0.783 175.875 174.990 0.169 0.000 1.208 406 C CA 2.237 61.359 59.018 0.175 0.000 1.747 406 C CB -0.325 27.558 27.740 0.237 0.000 2.046 406 C HN -0.003 8.121 8.230 0.149 0.196 0.453 407 L N -2.634 118.720 121.223 0.218 0.000 2.599 407 L HA -0.025 4.495 4.340 0.301 0.000 0.230 407 L C 0.181 177.189 176.870 0.230 0.000 1.141 407 L CA 0.435 55.408 54.840 0.222 0.000 0.877 407 L CB -0.321 41.770 42.059 0.053 0.000 1.009 407 L HN -0.630 7.814 8.230 0.357 0.000 0.447 408 E N -0.652 119.647 120.200 0.165 0.000 1.985 408 E HA -0.301 4.252 4.350 0.119 -0.131 0.268 408 E C -0.025 176.633 176.600 0.096 0.000 1.219 408 E CA 1.124 57.593 56.400 0.115 0.000 0.942 408 E CB -0.896 28.848 29.700 0.072 0.000 1.045 408 E HN -0.497 7.764 8.360 0.163 0.196 0.413 409 G N 4.849 113.707 108.800 0.097 0.000 4.203 409 G HA2 0.052 4.044 3.960 0.052 0.000 0.197 409 G HA3 0.052 4.053 3.960 0.067 0.000 0.197 409 G C -1.484 173.447 174.900 0.052 0.000 1.112 409 G CA -0.106 45.035 45.100 0.067 0.000 0.856 409 G HN -0.278 8.081 8.290 0.115 0.000 0.317 410 L N -2.576 118.680 121.223 0.055 0.000 2.299 410 L HA 0.586 4.919 4.340 -0.012 0.000 0.268 410 L C -1.620 175.242 176.870 -0.014 0.000 1.012 410 L CA -1.432 53.397 54.840 -0.018 0.000 0.816 410 L CB 2.685 44.680 42.059 -0.107 0.000 1.355 410 L HN -0.841 7.451 8.230 0.104 0.000 0.457 411 I N -3.195 117.325 120.570 -0.083 0.000 2.336 411 I HA 0.228 4.532 4.170 0.065 -0.095 0.292 411 I C -1.431 174.614 176.117 -0.121 0.000 0.991 411 I CA -2.436 58.848 61.300 -0.027 0.000 1.227 411 I CB -0.443 37.550 38.000 -0.010 0.000 1.366 411 I HN -0.426 7.716 8.210 -0.114 0.000 0.466 412 F N 6.568 126.540 119.950 0.038 0.000 2.388 412 F HA 0.286 4.851 4.527 0.064 0.000 0.358 412 F C -0.841 174.977 175.800 0.029 0.000 1.122 412 F CA -1.259 56.763 58.000 0.036 0.000 1.056 412 F CB 1.834 40.837 39.000 0.005 0.000 1.155 412 F HN 0.579 9.040 8.300 0.269 0.000 0.461 413 V N 6.289 126.304 119.914 0.168 0.000 2.357 413 V HA 0.302 4.485 4.120 0.106 0.000 0.284 413 V C -1.809 174.355 176.094 0.116 0.000 1.018 413 V CA -1.029 61.337 62.300 0.111 0.000 0.841 413 V CB 1.937 33.792 31.823 0.055 0.000 0.991 413 V HN -0.076 8.187 8.190 0.123 0.000 0.437 414 I N 8.651 129.278 120.570 0.095 0.000 2.339 414 I HA 0.564 4.963 4.170 0.084 -0.179 0.290 414 I C -1.393 174.751 176.117 0.044 0.000 0.994 414 I CA -1.499 59.844 61.300 0.072 0.000 1.191 414 I CB 1.680 39.713 38.000 0.055 0.000 1.343 414 I HN 0.578 8.839 8.210 0.086 0.000 0.458 415 T N 9.076 123.652 114.554 0.036 0.000 2.908 415 T HA 0.436 4.798 4.350 0.019 0.000 0.290 415 T C -0.137 174.571 174.700 0.014 0.000 1.034 415 T CA -1.551 60.562 62.100 0.022 0.000 1.010 415 T CB 2.899 71.777 68.868 0.018 0.000 1.068 415 T HN 0.802 8.961 8.240 0.042 0.106 0.481 416 G N 7.021 115.825 108.800 0.007 0.000 2.565 416 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.295 416 G HA3 -0.321 3.664 3.960 -0.000 -0.025 0.295 416 G C -2.678 172.223 174.900 0.002 0.000 1.165 416 G CA 0.788 45.888 45.100 0.001 0.000 0.977 416 G HN 0.191 8.448 8.290 0.006 0.037 0.546 417 V N 0.320 120.234 119.914 0.000 0.000 3.120 417 V HA 0.357 4.478 4.120 0.001 0.000 0.303 417 V C -2.221 173.874 176.094 0.000 0.000 1.238 417 V CA -2.241 60.059 62.300 -0.001 0.000 1.008 417 V CB 2.429 34.249 31.823 -0.004 0.000 1.064 417 V HN -0.401 7.789 8.190 -0.000 0.000 0.434 418 L N 5.810 127.032 121.223 -0.001 0.000 2.793 418 L HA 0.341 4.682 4.340 0.002 0.000 0.242 418 L C 1.178 178.046 176.870 -0.003 0.000 1.315 418 L CA -1.241 53.599 54.840 -0.001 0.000 1.263 418 L CB 0.712 42.769 42.059 -0.003 0.000 2.076 418 L HN 0.204 8.432 8.230 -0.003 0.000 0.575 419 E N -1.309 118.888 120.200 -0.004 0.000 2.021 419 E HA -0.299 4.050 4.350 -0.002 0.000 0.200 419 E C 0.216 176.813 176.600 -0.005 0.000 1.015 419 E CA 3.178 59.576 56.400 -0.004 0.000 0.824 419 E CB 0.327 30.024 29.700 -0.005 0.000 0.762 419 E HN 0.276 8.633 8.360 -0.004 0.000 0.454 420 S N -4.319 111.377 115.700 -0.008 0.000 2.382 420 S HA 0.285 4.751 4.470 -0.006 0.000 0.228 420 S C -2.092 172.501 174.600 -0.013 0.000 0.996 420 S CA 0.572 58.767 58.200 -0.008 0.000 1.094 420 S CB 0.711 63.907 63.200 -0.007 0.000 1.209 420 S HN 0.203 8.932 8.310 -0.011 -0.425 0.420 421 I N 2.748 123.311 120.570 -0.012 0.000 2.842 421 I HA 0.224 4.384 4.170 -0.017 0.000 0.297 421 I C -2.089 174.021 176.117 -0.011 0.000 1.380 421 I CA -1.294 59.997 61.300 -0.016 0.000 1.018 421 I CB 4.567 42.553 38.000 -0.023 0.000 1.311 421 I HN 0.088 8.292 8.210 -0.009 0.000 0.439 422 E N 2.997 123.190 120.200 -0.012 0.000 2.248 422 E HA 0.206 4.553 4.350 -0.005 0.000 0.272 422 E C 0.924 177.520 176.600 -0.007 0.000 1.008 422 E CA -1.366 55.030 56.400 -0.007 0.000 0.856 422 E CB 1.221 30.918 29.700 -0.006 0.000 1.120 422 E HN 0.140 8.492 8.360 -0.014 0.000 0.397 423 R N 2.992 123.491 120.500 -0.002 0.000 2.096 423 R HA -0.269 4.071 4.340 0.001 0.000 0.235 423 R C 2.140 178.440 176.300 0.001 0.000 1.127 423 R CA 3.078 59.179 56.100 0.001 0.000 0.968 423 R CB -0.240 30.064 30.300 0.007 0.000 0.861 423 R HN 0.511 8.781 8.270 0.000 0.000 0.440 424 D N -2.047 118.354 120.400 0.000 0.000 2.183 424 D HA -0.272 4.371 4.640 0.004 0.000 0.203 424 D C 1.417 177.715 176.300 -0.003 0.000 0.969 424 D CA 3.515 57.515 54.000 0.001 0.000 0.842 424 D CB -0.071 40.730 40.800 0.002 0.000 0.957 424 D HN -0.681 7.862 8.370 0.000 -0.173 0.484 425 E N -1.226 118.969 120.200 -0.009 0.000 2.152 425 E HA -0.229 4.115 4.350 -0.010 0.000 0.192 425 E C 1.906 178.489 176.600 -0.028 0.000 0.983 425 E CA 2.495 58.886 56.400 -0.015 0.000 0.818 425 E CB -0.668 29.022 29.700 -0.018 0.000 0.758 425 E HN 0.076 8.329 8.360 -0.008 0.103 0.467 426 A N 0.171 122.973 122.820 -0.030 0.000 1.897 426 A HA -0.202 4.073 4.320 -0.076 0.000 0.215 426 A C 1.830 179.390 177.584 -0.040 0.000 1.181 426 A CA 3.009 55.017 52.037 -0.048 0.000 0.620 426 A CB -0.611 18.369 19.000 -0.035 0.000 0.821 426 A HN 0.053 8.190 8.150 -0.020 0.000 0.443 427 K N -1.147 119.246 120.400 -0.012 0.000 2.057 427 K HA -0.418 3.907 4.320 0.009 0.000 0.207 427 K C 2.292 178.897 176.600 0.007 0.000 1.049 427 K CA 3.875 60.165 56.287 0.004 0.000 0.931 427 K CB -0.151 32.356 32.500 0.012 0.000 0.714 427 K HN -0.028 8.218 8.250 -0.008 0.000 0.440 428 S N -1.020 114.683 115.700 0.006 0.000 2.399 428 S HA -0.286 4.199 4.470 0.024 0.000 0.231 428 S C 1.757 176.378 174.600 0.035 0.000 1.022 428 S CA 3.804 62.015 58.200 0.018 0.000 0.983 428 S CB -0.143 63.065 63.200 0.013 0.000 0.803 428 S HN -0.100 8.103 8.310 -0.000 0.107 0.480 429 L N 1.698 122.921 121.223 0.001 0.000 2.007 429 L HA -0.344 4.044 4.340 0.079 0.000 0.205 429 L C 1.418 178.289 176.870 0.002 0.000 1.073 429 L CA 3.154 57.984 54.840 -0.016 0.000 0.744 429 L CB 0.062 42.029 42.059 -0.154 0.000 0.898 429 L HN -0.778 7.324 8.230 -0.024 0.114 0.435 430 I N -1.374 119.154 120.570 -0.070 0.000 2.127 430 I HA -0.703 3.382 4.170 -0.142 0.000 0.241 430 I C 1.944 178.104 176.117 0.072 0.000 1.075 430 I CA 4.559 65.830 61.300 -0.049 0.000 1.334 430 I CB -0.321 37.659 38.000 -0.034 0.000 1.040 430 I HN -0.021 8.139 8.210 -0.084 0.000 0.405 431 E N -0.747 119.491 120.200 0.064 0.000 2.058 431 E HA -0.350 4.231 4.350 0.069 -0.190 0.194 431 E C 2.978 179.624 176.600 0.076 0.000 0.997 431 E CA 2.806 59.246 56.400 0.066 0.000 0.801 431 E CB -0.296 29.431 29.700 0.045 0.000 0.746 431 E HN 0.237 8.622 8.360 0.042 0.000 0.450 432 R N -0.313 120.243 120.500 0.094 0.000 2.120 432 R HA -0.243 4.107 4.340 0.018 0.000 0.234 432 R C 1.713 178.030 176.300 0.029 0.000 1.123 432 R CA 2.595 58.732 56.100 0.062 0.000 0.975 432 R CB 0.080 30.427 30.300 0.079 0.000 0.866 432 R HN -0.723 7.608 8.270 0.102 0.000 0.446 433 Y N -2.040 118.241 120.300 -0.031 0.000 2.471 433 Y HA 0.045 4.719 4.550 -0.026 -0.140 0.321 433 Y C -0.684 175.214 175.900 -0.003 0.000 1.195 433 Y CA 0.379 58.461 58.100 -0.030 0.000 1.272 433 Y CB -1.169 37.251 38.460 -0.067 0.000 1.097 433 Y HN -0.597 7.776 8.280 0.345 0.114 0.507 434 G N -3.298 105.558 108.800 0.093 0.000 2.166 434 G HA2 -0.459 3.532 3.960 0.051 0.000 0.260 434 G HA3 -0.459 3.536 3.960 0.058 0.000 0.260 434 G C 0.098 175.062 174.900 0.107 0.000 0.986 434 G CA 0.066 45.210 45.100 0.074 0.000 0.683 434 G HN -0.632 7.503 8.290 0.072 0.198 0.527 435 G N -1.278 107.606 108.800 0.139 0.000 2.412 435 G HA2 0.289 4.354 3.960 0.176 0.000 0.318 435 G HA3 0.289 4.387 3.960 0.230 0.000 0.318 435 G C -2.437 172.546 174.900 0.137 0.000 1.146 435 G CA -1.535 43.670 45.100 0.175 0.000 0.882 435 G HN 0.017 8.339 8.290 0.145 0.055 0.501 436 K N 0.484 120.967 120.400 0.137 0.000 2.138 436 K HA 0.452 4.822 4.320 0.083 0.000 0.263 436 K C -1.979 174.691 176.600 0.116 0.000 0.965 436 K CA -1.306 55.040 56.287 0.099 0.000 0.868 436 K CB 3.187 35.729 32.500 0.069 0.000 1.083 436 K HN -0.345 7.997 8.250 0.153 0.000 0.443 437 V N 3.405 123.372 119.914 0.088 0.000 2.638 437 V HA 0.497 4.885 4.120 0.110 -0.202 0.306 437 V C -1.260 174.868 176.094 0.058 0.000 1.052 437 V CA -1.876 60.476 62.300 0.088 0.000 0.885 437 V CB 2.462 34.335 31.823 0.083 0.000 0.999 437 V HN 0.152 8.384 8.190 0.070 0.000 0.424 438 T N 6.312 120.897 114.554 0.052 0.000 2.883 438 T HA 0.327 4.697 4.350 0.032 0.000 0.301 438 T C 0.044 174.764 174.700 0.032 0.000 1.158 438 T CA -1.479 60.642 62.100 0.036 0.000 1.007 438 T CB 3.054 71.939 68.868 0.028 0.000 1.186 438 T HN -0.207 8.070 8.240 0.062 0.000 0.499 439 G N 1.495 110.309 108.800 0.023 0.000 2.920 439 G HA2 -0.066 3.908 3.960 0.023 0.000 0.208 439 G HA3 -0.066 3.904 3.960 0.016 0.000 0.208 439 G C -1.048 173.861 174.900 0.014 0.000 1.159 439 G CA -0.114 44.998 45.100 0.019 0.000 0.784 439 G HN 0.247 8.550 8.290 0.021 0.000 0.535 440 N N -0.368 118.340 118.700 0.014 0.000 2.483 440 N HA 0.285 5.028 4.740 0.006 0.000 0.267 440 N C -1.526 173.988 175.510 0.007 0.000 0.998 440 N CA -1.137 51.918 53.050 0.008 0.000 0.918 440 N CB 2.435 40.925 38.487 0.006 0.000 1.215 440 N HN -0.795 7.519 8.380 0.017 0.075 0.500 441 V N 6.662 126.578 119.914 0.004 0.000 2.720 441 V HA -0.308 3.813 4.120 0.001 0.000 0.307 441 V C -0.774 175.315 176.094 -0.007 0.000 1.071 441 V CA 1.548 63.846 62.300 -0.002 0.000 1.199 441 V CB 0.859 32.678 31.823 -0.008 0.000 0.900 441 V HN 0.459 8.651 8.190 0.003 0.000 0.494 442 S N 8.961 124.654 115.700 -0.012 0.000 2.726 442 S HA 0.324 4.788 4.470 -0.011 0.000 0.308 442 S C 0.271 174.857 174.600 -0.023 0.000 1.115 442 S CA -1.709 56.483 58.200 -0.013 0.000 0.965 442 S CB 1.689 64.884 63.200 -0.009 0.000 1.145 442 S HN 0.419 8.721 8.310 -0.014 0.000 0.532 443 K N 0.229 120.616 120.400 -0.021 0.000 2.365 443 K HA -0.192 4.110 4.320 -0.030 0.000 0.199 443 K C 0.070 176.651 176.600 -0.032 0.000 1.045 443 K CA 1.758 58.029 56.287 -0.026 0.000 0.962 443 K CB 0.169 32.657 32.500 -0.020 0.000 0.759 443 K HN 0.415 8.655 8.250 -0.016 0.000 0.469 444 K N -3.085 117.298 120.400 -0.029 0.000 2.440 444 K HA 0.231 4.530 4.320 -0.035 0.000 0.206 444 K C 0.240 176.811 176.600 -0.049 0.000 1.025 444 K CA -0.987 55.281 56.287 -0.032 0.000 1.135 444 K CB -0.261 32.227 32.500 -0.019 0.000 0.856 444 K HN -0.267 7.925 8.250 -0.023 0.044 0.502 445 T N 1.530 116.050 114.554 -0.058 0.000 2.698 445 T HA -0.210 4.212 4.350 -0.087 -0.124 0.260 445 T C 1.635 176.262 174.700 -0.123 0.000 1.044 445 T CA 4.398 66.448 62.100 -0.083 0.000 1.149 445 T CB 0.469 69.301 68.868 -0.060 0.000 0.864 445 T HN -0.482 7.560 8.240 -0.049 0.169 0.419 446 N N -1.841 116.787 118.700 -0.120 0.000 2.631 446 N HA -0.357 4.270 4.740 -0.188 0.000 0.218 446 N C -2.234 173.085 175.510 -0.318 0.000 0.972 446 N CA 2.459 55.403 53.050 -0.177 0.000 1.918 446 N CB -0.790 37.642 38.487 -0.091 0.000 0.895 446 N HN 0.067 8.385 8.380 -0.103 0.000 0.540 447 Y N -2.909 117.241 120.300 -0.249 0.000 2.327 447 Y HA 0.275 4.907 4.550 -0.110 -0.148 0.325 447 Y C -1.782 174.046 175.900 -0.120 0.000 0.999 447 Y CA -1.138 56.839 58.100 -0.204 0.000 1.195 447 Y CB 2.009 40.269 38.460 -0.334 0.000 1.132 447 Y HN -0.435 7.639 8.280 -0.132 0.127 0.455 448 L N 5.149 126.410 121.223 0.063 0.000 2.280 448 L HA 0.565 5.087 4.340 0.077 -0.136 0.287 448 L C -1.802 175.136 176.870 0.114 0.000 1.023 448 L CA -1.754 53.128 54.840 0.070 0.000 0.819 448 L CB 2.941 45.009 42.059 0.015 0.000 1.212 448 L HN 0.978 9.212 8.230 0.007 0.000 0.420 449 V N 8.940 128.937 119.914 0.139 0.000 2.389 449 V HA 0.346 4.769 4.120 0.128 -0.226 0.264 449 V C -1.558 174.578 176.094 0.069 0.000 1.049 449 V CA 0.273 62.645 62.300 0.120 0.000 0.932 449 V CB -0.057 31.843 31.823 0.128 0.000 1.011 449 V HN 1.121 9.293 8.190 0.147 0.106 0.475 450 M N 7.762 127.393 119.600 0.053 0.000 2.183 450 M HA 0.562 5.242 4.480 0.028 -0.184 0.277 450 M C -1.508 174.806 176.300 0.023 0.000 0.995 450 M CA -0.948 54.371 55.300 0.031 0.000 0.969 450 M CB 3.300 35.913 32.600 0.023 0.000 1.659 450 M HN 0.219 8.545 8.290 0.060 0.000 0.462 451 G N 3.801 112.610 108.800 0.016 0.000 2.534 451 G HA2 0.320 4.288 3.960 0.013 0.000 0.224 451 G HA3 0.320 4.413 3.960 0.008 -0.128 0.224 451 G C -0.254 174.649 174.900 0.004 0.000 1.822 451 G CA 0.200 45.306 45.100 0.010 0.000 0.805 451 G HN 0.261 8.560 8.290 0.014 0.000 0.649 452 R N 2.012 122.511 120.500 -0.001 0.000 2.471 452 R HA 0.276 4.612 4.340 -0.007 0.000 0.292 452 R C -1.562 174.733 176.300 -0.010 0.000 1.192 452 R CA -1.070 55.026 56.100 -0.007 0.000 1.257 452 R CB -0.798 29.496 30.300 -0.011 0.000 1.130 452 R HN 0.386 8.538 8.270 -0.000 0.118 0.558 453 D N 1.905 122.300 120.400 -0.008 0.000 2.552 453 D HA 0.215 4.846 4.640 -0.014 0.000 0.239 453 D C -0.690 175.603 176.300 -0.012 0.000 1.139 453 D CA -0.982 53.012 54.000 -0.010 0.000 0.914 453 D CB 3.325 44.122 40.800 -0.005 0.000 1.461 453 D HN -0.332 8.034 8.370 -0.006 0.000 0.462 454 S N 1.058 116.749 115.700 -0.015 0.000 2.733 454 S HA 0.205 4.667 4.470 -0.013 0.000 0.247 454 S C -0.014 174.578 174.600 -0.013 0.000 1.043 454 S CA 0.258 58.449 58.200 -0.015 0.000 1.066 454 S CB 1.429 64.618 63.200 -0.019 0.000 1.045 454 S HN 0.134 8.434 8.310 -0.016 0.000 0.586 455 G N 2.990 111.783 108.800 -0.012 0.000 2.624 455 G HA2 -0.119 3.833 3.960 -0.012 0.000 0.292 455 G HA3 -0.119 3.835 3.960 -0.010 0.000 0.292 455 G C -0.609 174.286 174.900 -0.009 0.000 0.777 455 G CA 0.440 45.534 45.100 -0.011 0.000 1.883 455 G HN 0.016 8.665 8.290 -0.012 -0.366 0.505 456 Q N 7.051 126.845 119.800 -0.010 0.000 2.230 456 Q HA -0.306 4.028 4.340 -0.009 0.000 0.202 456 Q C 1.339 177.333 176.000 -0.009 0.000 0.963 456 Q CA 3.135 58.933 55.803 -0.010 0.000 0.866 456 Q CB 0.205 28.937 28.738 -0.010 0.000 0.931 456 Q HN -0.001 8.246 8.270 -0.011 0.017 0.452 457 S N -0.842 114.853 115.700 -0.009 0.000 2.368 457 S HA -0.297 4.168 4.470 -0.009 0.000 0.225 457 S C 1.661 176.256 174.600 -0.009 0.000 1.030 457 S CA 3.021 61.216 58.200 -0.009 0.000 0.999 457 S CB -0.367 62.828 63.200 -0.009 0.000 0.844 457 S HN 0.573 8.852 8.310 -0.010 0.025 0.459 458 K N 0.561 120.957 120.400 -0.008 0.000 2.137 458 K HA -0.080 4.236 4.320 -0.007 0.000 0.202 458 K C 2.030 178.625 176.600 -0.008 0.000 1.052 458 K CA 2.204 58.487 56.287 -0.007 0.000 0.961 458 K CB -0.399 32.099 32.500 -0.004 0.000 0.741 458 K HN -0.678 7.567 8.250 -0.008 0.000 0.452 459 S N 1.669 117.364 115.700 -0.009 0.000 2.399 459 S HA -0.365 4.099 4.470 -0.010 0.000 0.231 459 S C 1.585 176.176 174.600 -0.015 0.000 1.022 459 S CA 4.079 62.273 58.200 -0.011 0.000 0.983 459 S CB -0.341 62.853 63.200 -0.009 0.000 0.803 459 S HN -0.371 7.934 8.310 -0.008 0.000 0.480 460 D N 0.969 121.361 120.400 -0.013 0.000 2.123 460 D HA -0.320 4.311 4.640 -0.015 0.000 0.196 460 D C 1.796 178.086 176.300 -0.017 0.000 0.992 460 D CA 3.678 57.669 54.000 -0.015 0.000 0.833 460 D CB 0.203 40.995 40.800 -0.012 0.000 0.954 460 D HN 0.020 8.365 8.370 -0.011 0.019 0.455 461 K N -1.287 119.103 120.400 -0.016 0.000 2.009 461 K HA -0.341 3.968 4.320 -0.017 0.000 0.210 461 K C 2.116 178.701 176.600 -0.024 0.000 1.049 461 K CA 2.875 59.151 56.287 -0.018 0.000 0.929 461 K CB -0.331 32.161 32.500 -0.015 0.000 0.714 461 K HN -0.756 7.486 8.250 -0.014 0.000 0.440 462 A N -1.214 121.591 122.820 -0.025 0.000 1.883 462 A HA -0.246 4.050 4.320 -0.039 0.000 0.217 462 A C 1.910 179.468 177.584 -0.042 0.000 1.186 462 A CA 2.882 54.897 52.037 -0.035 0.000 0.624 462 A CB -0.762 18.218 19.000 -0.033 0.000 0.822 462 A HN -0.636 7.502 8.150 -0.020 0.000 0.444 463 A N -1.629 121.170 122.820 -0.035 0.000 1.933 463 A HA -0.278 4.016 4.320 -0.043 0.000 0.218 463 A C 1.629 179.192 177.584 -0.035 0.000 1.175 463 A CA 2.642 54.657 52.037 -0.036 0.000 0.628 463 A CB -0.325 18.658 19.000 -0.027 0.000 0.814 463 A HN 0.076 8.209 8.150 -0.028 0.000 0.444 464 A N -3.032 119.770 122.820 -0.029 0.000 1.968 464 A HA -0.240 4.064 4.320 -0.026 0.000 0.217 464 A C 1.752 179.318 177.584 -0.031 0.000 1.169 464 A CA 2.115 54.136 52.037 -0.027 0.000 0.638 464 A CB -0.240 18.748 19.000 -0.022 0.000 0.812 464 A HN -0.375 7.668 8.150 -0.027 0.091 0.446 465 L N -3.864 117.338 121.223 -0.036 0.000 2.240 465 L HA -0.070 4.250 4.340 -0.034 0.000 0.211 465 L C 1.123 177.962 176.870 -0.051 0.000 1.106 465 L CA 1.077 55.893 54.840 -0.040 0.000 0.793 465 L CB 0.504 42.538 42.059 -0.042 0.000 0.927 465 L HN -0.113 7.979 8.230 -0.036 0.116 0.446 466 G N -2.668 106.097 108.800 -0.060 0.000 2.145 466 G HA2 -0.283 3.636 3.960 -0.068 0.000 0.176 466 G HA3 -0.283 3.635 3.960 -0.069 0.000 0.176 466 G C -0.920 173.914 174.900 -0.110 0.000 1.013 466 G CA -0.328 44.728 45.100 -0.074 0.000 0.689 466 G HN -0.339 7.798 8.290 -0.056 0.120 0.506 467 T N 3.584 118.072 114.554 -0.110 0.000 2.817 467 T HA 0.031 4.372 4.350 -0.203 -0.113 0.293 467 T C -0.534 174.066 174.700 -0.166 0.000 0.964 467 T CA 1.237 63.245 62.100 -0.153 0.000 1.085 467 T CB 0.770 69.573 68.868 -0.110 0.000 0.921 467 T HN -0.166 8.023 8.240 -0.084 0.000 0.502 468 K N 6.296 126.533 120.400 -0.272 0.000 2.174 468 K HA 0.282 4.513 4.320 -0.148 0.000 0.275 468 K C -1.424 175.099 176.600 -0.129 0.000 1.015 468 K CA -1.048 55.102 56.287 -0.228 0.000 0.933 468 K CB 1.048 33.340 32.500 -0.346 0.000 1.025 468 K HN 0.059 8.065 8.250 -0.407 0.000 0.463 469 I N 2.367 122.909 120.570 -0.048 0.000 2.342 469 I HA 0.731 5.144 4.170 0.025 -0.228 0.291 469 I C 0.684 176.839 176.117 0.063 0.000 1.010 469 I CA -2.584 58.724 61.300 0.013 0.000 1.308 469 I CB -0.935 37.069 38.000 0.006 0.000 1.400 469 I HN 0.301 8.479 8.210 -0.052 0.000 0.488 470 I N 2.797 123.438 120.570 0.117 0.000 2.957 470 I HA 0.681 4.919 4.170 0.114 0.000 0.310 470 I C -1.548 174.625 176.117 0.095 0.000 1.063 470 I CA -1.958 59.426 61.300 0.140 0.000 1.033 470 I CB 3.373 41.522 38.000 0.248 0.000 1.230 470 I HN 0.789 8.963 8.210 0.123 0.110 0.447 471 D N -0.609 119.832 120.400 0.068 0.000 2.567 471 D HA 0.191 4.854 4.640 0.039 0.000 0.275 471 D C 0.638 176.953 176.300 0.024 0.000 1.195 471 D CA -1.197 52.827 54.000 0.039 0.000 1.087 471 D CB 1.716 42.531 40.800 0.026 0.000 1.165 471 D HN -0.032 8.381 8.370 0.071 0.000 0.609 472 E N -1.433 118.769 120.200 0.004 0.000 2.038 472 E HA -0.440 3.894 4.350 -0.026 0.000 0.195 472 E C 1.801 178.381 176.600 -0.033 0.000 1.000 472 E CA 3.546 59.935 56.400 -0.019 0.000 0.803 472 E CB 0.181 29.869 29.700 -0.021 0.000 0.750 472 E HN -0.174 8.377 8.360 0.006 -0.187 0.448 473 D N -2.086 118.302 120.400 -0.021 0.000 2.178 473 D HA -0.171 4.444 4.640 -0.041 0.000 0.202 473 D C 2.291 178.577 176.300 -0.025 0.000 0.974 473 D CA 2.939 56.923 54.000 -0.026 0.000 0.841 473 D CB -0.092 40.700 40.800 -0.013 0.000 0.953 473 D HN -0.148 8.422 8.370 -0.010 -0.206 0.478 474 G N -0.834 107.967 108.800 0.002 0.000 2.442 474 G HA2 -0.293 3.683 3.960 0.027 0.000 0.219 474 G HA3 -0.293 3.707 3.960 0.066 0.000 0.219 474 G C 1.030 175.924 174.900 -0.010 0.000 1.141 474 G CA 1.929 47.045 45.100 0.026 0.000 0.763 474 G HN -0.625 7.786 8.290 0.011 -0.114 0.554 475 L N 0.910 122.110 121.223 -0.039 0.000 2.072 475 L HA -0.193 4.086 4.340 -0.100 0.000 0.205 475 L C 1.565 178.294 176.870 -0.235 0.000 1.079 475 L CA 2.670 57.424 54.840 -0.144 0.000 0.752 475 L CB 0.152 42.104 42.059 -0.178 0.000 0.906 475 L HN -0.565 7.642 8.230 -0.023 0.009 0.436 476 L N -2.180 118.937 121.223 -0.176 0.000 2.217 476 L HA -0.413 3.774 4.340 -0.255 0.000 0.211 476 L C 2.016 178.807 176.870 -0.132 0.000 1.107 476 L CA 2.955 57.687 54.840 -0.180 0.000 0.783 476 L CB -0.517 41.464 42.059 -0.130 0.000 0.919 476 L HN -0.456 7.628 8.230 -0.128 0.069 0.442 477 N N 0.033 118.677 118.700 -0.093 0.000 2.166 477 N HA -0.265 4.446 4.740 -0.048 0.000 0.186 477 N C 2.070 177.539 175.510 -0.067 0.000 1.019 477 N CA 3.251 56.265 53.050 -0.059 0.000 0.856 477 N CB -0.287 38.183 38.487 -0.029 0.000 0.993 477 N HN 0.298 8.405 8.380 -0.085 0.222 0.426 478 L N -1.962 119.199 121.223 -0.103 0.000 2.017 478 L HA -0.288 4.013 4.340 -0.065 0.000 0.208 478 L C 1.624 178.448 176.870 -0.076 0.000 1.073 478 L CA 2.815 57.598 54.840 -0.095 0.000 0.745 478 L CB -0.768 41.217 42.059 -0.123 0.000 0.894 478 L HN -0.773 7.365 8.230 -0.129 0.015 0.432 479 I N -2.164 118.330 120.570 -0.126 0.000 2.439 479 I HA -0.404 3.749 4.170 -0.028 0.000 0.251 479 I C 2.366 178.461 176.117 -0.037 0.000 1.139 479 I CA 3.272 64.517 61.300 -0.090 0.000 1.438 479 I CB -0.307 37.559 38.000 -0.224 0.000 1.085 479 I HN -0.841 7.184 8.210 -0.184 0.075 0.427 480 R N 0.276 120.744 120.500 -0.052 0.000 2.148 480 R HA -0.307 4.022 4.340 -0.019 0.000 0.227 480 R C 1.485 177.778 176.300 -0.012 0.000 1.103 480 R CA 3.214 59.298 56.100 -0.028 0.000 0.983 480 R CB -0.222 30.058 30.300 -0.034 0.000 0.874 480 R HN 0.414 8.430 8.270 -0.079 0.207 0.451 481 N N -1.735 116.958 118.700 -0.013 0.000 2.173 481 N HA -0.131 4.610 4.740 0.000 0.000 0.184 481 N C 1.512 177.027 175.510 0.008 0.000 1.025 481 N CA 2.683 55.733 53.050 -0.001 0.000 0.852 481 N CB 0.203 38.690 38.487 -0.001 0.000 0.998 481 N HN -0.347 7.871 8.380 -0.025 0.148 0.427 482 L N -1.052 120.180 121.223 0.014 0.000 2.049 482 L HA -0.114 4.239 4.340 0.021 0.000 0.203 482 L C 0.295 177.180 176.870 0.025 0.000 1.074 482 L CA 1.717 56.572 54.840 0.024 0.000 0.749 482 L CB 0.540 42.623 42.059 0.040 0.000 0.907 482 L HN -0.532 7.703 8.230 0.009 0.000 0.439 483 E N 0.000 120.219 120.200 0.032 0.000 2.725 483 E HA 0.000 4.374 4.350 0.040 0.000 0.291 483 E CA 0.000 56.419 56.400 0.031 0.000 0.976 483 E CB 0.000 29.710 29.700 0.017 0.000 0.812 483 E HN 0.000 8.380 8.360 0.034 0.000 0.440