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 2bud_4_A DATA FIRST_RESID 363 DATA SEQUENCE GSHMDPLMQK IDISENPDKI YFIRREDGTV HRGQVLQSRT TENAAAPDEY DATA SEQUENCE YVHYVGLNRR LDGWVGRHRI SDNADDLGGI TVLPAPPLAP DQ 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 363 G HA2 0.000 nan 3.960 nan 0.000 0.244 363 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 363 G C 0.000 174.943 174.900 0.071 0.000 0.946 363 G CA 0.000 45.129 45.100 0.049 0.000 0.502 364 S N -1.766 113.974 115.700 0.067 0.000 3.525 364 S HA -0.318 4.193 4.470 0.069 0.000 0.629 364 S C -0.765 173.931 174.600 0.159 0.000 2.621 364 S CA 0.790 59.042 58.200 0.086 0.000 3.752 364 S CB -0.690 62.552 63.200 0.069 0.000 0.260 364 S HN -0.142 8.198 8.310 0.051 0.000 1.214 365 H N -0.946 118.136 119.070 0.021 0.000 4.198 365 H HA -0.223 4.347 4.556 0.023 0.000 0.264 365 H C -1.359 173.985 175.328 0.028 0.000 0.612 365 H CA 0.192 56.254 56.048 0.022 0.000 0.737 365 H CB 0.365 30.138 29.762 0.018 0.000 1.170 365 H HN 0.090 8.462 8.280 0.152 0.000 0.303 366 M N 0.511 120.234 119.600 0.205 0.000 3.951 366 M HA 0.264 4.701 4.480 -0.073 0.000 0.444 366 M C -1.983 174.317 176.300 0.000 0.000 1.957 366 M CA -0.434 54.880 55.300 0.023 0.000 0.521 366 M CB 0.989 33.636 32.600 0.079 0.000 1.436 366 M HN 0.027 8.638 8.290 0.536 0.000 0.525 367 D N -0.559 119.720 120.400 -0.201 0.000 9.066 367 D HA -0.143 4.407 4.640 -0.150 0.000 0.283 367 D C -0.736 175.645 176.300 0.134 0.000 2.521 367 D CA 0.869 54.831 54.000 -0.063 0.000 2.314 367 D CB 0.448 41.226 40.800 -0.038 0.000 0.974 367 D HN -0.142 7.826 8.370 -0.669 0.000 0.694 368 P HA 0.147 4.654 4.420 0.146 0.000 0.220 368 P C -1.741 175.612 177.300 0.088 0.000 1.793 368 P CA 0.098 63.292 63.100 0.157 0.000 0.917 368 P CB -0.880 30.915 31.700 0.160 0.000 1.755 369 L N -1.535 119.732 121.223 0.074 0.000 1.768 369 L HA 0.195 4.565 4.340 0.050 0.000 0.178 369 L C -0.269 176.633 176.870 0.053 0.000 1.256 369 L CA 1.280 56.153 54.840 0.054 0.000 1.175 369 L CB 0.298 42.384 42.059 0.044 0.000 2.460 369 L HN -0.356 7.826 8.230 0.080 0.095 0.499 370 M N 3.185 122.818 119.600 0.055 0.000 3.742 370 M HA 0.138 4.843 4.480 0.060 -0.189 0.197 370 M C -1.203 175.143 176.300 0.077 0.000 1.417 370 M CA -1.052 54.285 55.300 0.062 0.000 1.653 370 M CB -1.812 30.822 32.600 0.056 0.000 1.079 370 M HN -0.064 8.256 8.290 0.050 0.000 0.558 371 Q N 2.678 122.521 119.800 0.072 0.000 2.320 371 Q HA -0.250 4.139 4.340 0.082 0.000 0.311 371 Q C -0.053 176.003 176.000 0.093 0.000 1.083 371 Q CA 1.258 57.106 55.803 0.076 0.000 1.001 371 Q CB -0.137 28.634 28.738 0.055 0.000 1.074 371 Q HN -0.587 7.634 8.270 0.063 0.087 0.379 372 K N -2.402 118.071 120.400 0.122 0.000 3.602 372 K HA -0.483 3.990 4.320 0.255 0.000 0.274 372 K C -0.615 176.152 176.600 0.278 0.000 0.864 372 K CA 0.331 56.738 56.287 0.200 0.000 0.682 372 K CB -2.654 29.902 32.500 0.094 0.000 1.576 372 K HN 0.278 8.597 8.250 0.115 0.000 0.447 373 I N -3.316 117.391 120.570 0.229 0.000 8.553 373 I HA -0.439 3.823 4.170 0.154 0.000 0.126 373 I C -1.667 174.558 176.117 0.180 0.000 1.776 373 I CA 0.813 62.241 61.300 0.213 0.000 2.157 373 I CB 0.111 38.266 38.000 0.258 0.000 3.704 373 I HN -0.365 7.951 8.210 0.177 0.000 0.205 374 D N 4.324 124.803 120.400 0.130 0.000 2.277 374 D HA 0.132 4.825 4.640 0.087 0.000 0.249 374 D C -0.043 176.322 176.300 0.109 0.000 1.134 374 D CA -0.102 53.958 54.000 0.100 0.000 0.863 374 D CB 0.610 41.456 40.800 0.077 0.000 1.143 374 D HN 0.076 8.520 8.370 0.123 0.000 0.458 375 I N 4.627 125.247 120.570 0.082 0.000 2.400 375 I HA -0.212 4.016 4.170 0.097 0.000 0.248 375 I C 1.826 177.991 176.117 0.080 0.000 1.109 375 I CA 2.331 63.675 61.300 0.073 0.000 1.425 375 I CB 0.808 38.824 38.000 0.025 0.000 1.094 375 I HN 0.309 8.559 8.210 0.066 0.000 0.425 376 S N -0.133 115.603 115.700 0.059 0.000 2.461 376 S HA -0.308 4.189 4.470 0.046 0.000 0.246 376 S C 1.394 176.029 174.600 0.059 0.000 1.007 376 S CA 2.687 60.918 58.200 0.051 0.000 0.976 376 S CB -0.279 62.945 63.200 0.039 0.000 0.763 376 S HN -0.025 8.317 8.310 0.052 0.000 0.508 377 E N -0.828 119.417 120.200 0.075 0.000 2.085 377 E HA -0.186 4.197 4.350 0.055 0.000 0.194 377 E C 0.232 176.876 176.600 0.072 0.000 0.994 377 E CA 1.860 58.303 56.400 0.073 0.000 0.801 377 E CB 0.002 29.756 29.700 0.090 0.000 0.743 377 E HN 0.226 8.558 8.360 0.084 0.078 0.453 378 N N -6.145 112.616 118.700 0.103 0.000 3.091 378 N HA 0.308 5.087 4.740 0.065 0.000 0.185 378 N C -2.465 173.130 175.510 0.143 0.000 1.398 378 N CA -1.577 51.529 53.050 0.093 0.000 0.938 378 N CB -0.212 38.310 38.487 0.058 0.000 1.605 378 N HN -0.288 8.172 8.380 0.133 0.000 0.597 379 P HA -0.177 4.317 4.420 0.124 0.000 0.216 379 P C -0.338 177.030 177.300 0.113 0.000 1.153 379 P CA 2.046 65.212 63.100 0.109 0.000 0.858 379 P CB 0.155 31.889 31.700 0.057 0.000 0.789 380 D N -4.680 115.766 120.400 0.077 0.000 2.144 380 D HA -0.176 4.493 4.640 0.048 0.000 0.199 380 D C 0.062 176.398 176.300 0.060 0.000 0.984 380 D CA 1.179 55.212 54.000 0.055 0.000 0.834 380 D CB -0.368 40.451 40.800 0.032 0.000 0.955 380 D HN 0.207 8.603 8.370 0.065 0.013 0.465 381 K N 0.683 121.121 120.400 0.064 0.000 2.511 381 K HA -0.222 4.080 4.320 -0.031 0.000 0.280 381 K C -0.199 176.414 176.600 0.021 0.000 1.008 381 K CA 0.260 56.542 56.287 -0.009 0.000 1.050 381 K CB 0.697 33.133 32.500 -0.107 0.000 0.889 381 K HN -0.473 7.701 8.250 0.077 0.122 0.484 382 I N 4.423 124.965 120.570 -0.047 0.000 2.395 382 I HA -0.128 4.088 4.170 0.077 0.000 0.289 382 I C -0.462 175.614 176.117 -0.068 0.000 1.023 382 I CA -1.391 59.894 61.300 -0.024 0.000 1.350 382 I CB -1.106 36.822 38.000 -0.119 0.000 1.409 382 I HN -0.096 8.078 8.210 -0.060 0.000 0.507 383 Y N 5.497 125.751 120.300 -0.077 0.000 2.387 383 Y HA 0.039 4.699 4.550 0.184 0.000 0.336 383 Y C -0.767 175.106 175.900 -0.044 0.000 1.067 383 Y CA -1.360 56.751 58.100 0.018 0.000 1.114 383 Y CB 1.782 40.209 38.460 -0.056 0.000 1.208 383 Y HN -0.106 8.349 8.280 0.292 0.000 0.458 384 F N -0.076 119.875 119.950 0.001 0.000 2.385 384 F HA 0.098 4.605 4.527 -0.033 0.000 0.336 384 F C -0.622 175.150 175.800 -0.048 0.000 1.100 384 F CA -0.772 57.208 58.000 -0.033 0.000 1.116 384 F CB 1.062 40.036 39.000 -0.043 0.000 1.166 384 F HN -0.227 8.454 8.300 0.635 0.000 0.511 385 I N -0.089 120.535 120.570 0.091 0.000 2.499 385 I HA 0.449 4.864 4.170 0.019 -0.234 0.288 385 I C -1.139 175.039 176.117 0.102 0.000 1.048 385 I CA -1.576 59.749 61.300 0.043 0.000 1.062 385 I CB 3.375 41.340 38.000 -0.058 0.000 1.238 385 I HN 0.398 8.654 8.210 0.075 0.000 0.426 386 R N 6.221 126.750 120.500 0.047 0.000 2.234 386 R HA 0.120 4.483 4.340 0.039 0.000 0.324 386 R C -0.776 175.558 176.300 0.057 0.000 1.054 386 R CA -0.825 55.299 56.100 0.039 0.000 0.912 386 R CB 1.008 31.314 30.300 0.010 0.000 1.030 386 R HN 0.473 8.625 8.270 0.004 0.121 0.455 387 R N 6.233 126.782 120.500 0.082 0.000 2.679 387 R HA -0.160 4.243 4.340 0.105 0.000 0.269 387 R C 0.678 177.015 176.300 0.061 0.000 1.076 387 R CA 0.718 56.871 56.100 0.087 0.000 1.160 387 R CB 0.790 31.147 30.300 0.094 0.000 1.054 387 R HN -0.124 8.063 8.270 0.069 0.124 0.507 388 E N 0.741 120.979 120.200 0.065 0.000 2.058 388 E HA -0.360 4.037 4.350 0.078 0.000 0.194 388 E C 1.210 177.840 176.600 0.051 0.000 0.997 388 E CA 2.722 59.162 56.400 0.066 0.000 0.801 388 E CB -0.307 29.433 29.700 0.067 0.000 0.746 388 E HN 0.550 8.950 8.360 0.067 0.000 0.450 389 D N -4.960 115.465 120.400 0.042 0.000 2.221 389 D HA -0.209 4.450 4.640 0.031 0.000 0.204 389 D C 0.843 177.160 176.300 0.029 0.000 0.982 389 D CA 0.391 54.410 54.000 0.033 0.000 0.857 389 D CB -0.395 40.423 40.800 0.030 0.000 0.934 389 D HN 0.114 8.509 8.370 0.042 0.000 0.475 390 G N 0.219 109.036 108.800 0.029 0.000 2.245 390 G HA2 -0.232 3.737 3.960 0.015 0.000 0.130 390 G HA3 -0.232 3.804 3.960 0.021 -0.063 0.130 390 G C -1.544 173.352 174.900 -0.007 0.000 1.040 390 G CA -0.368 44.742 45.100 0.016 0.000 0.713 390 G HN -0.204 7.953 8.290 0.037 0.155 0.488 391 T N -1.678 112.867 114.554 -0.015 0.000 2.833 391 T HA 0.202 4.481 4.350 -0.119 0.000 0.297 391 T C -0.254 174.315 174.700 -0.218 0.000 1.015 391 T CA -1.907 60.128 62.100 -0.108 0.000 0.963 391 T CB 1.254 70.098 68.868 -0.039 0.000 0.955 391 T HN -0.810 7.441 8.240 0.017 0.000 0.449 392 V N 8.538 128.307 119.914 -0.242 0.000 2.637 392 V HA 0.000 4.312 4.120 -0.028 -0.209 0.296 392 V C -0.210 175.646 176.094 -0.397 0.000 1.046 392 V CA 0.372 62.578 62.300 -0.156 0.000 1.066 392 V CB 0.147 31.969 31.823 -0.003 0.000 0.968 392 V HN 0.506 8.584 8.190 -0.186 0.000 0.483 393 H N 5.668 124.809 119.070 0.118 0.000 3.029 393 H HA 0.289 4.850 4.556 0.009 0.000 0.358 393 H C -0.845 174.445 175.328 -0.064 0.000 1.129 393 H CA -1.472 54.616 56.048 0.066 0.000 1.230 393 H CB 3.791 33.646 29.762 0.155 0.000 1.827 393 H HN 0.527 8.889 8.280 0.137 0.000 0.530 394 R N 2.155 122.574 120.500 -0.134 0.000 2.698 394 R HA -0.125 3.925 4.340 -0.673 -0.114 0.266 394 R C -0.101 176.025 176.300 -0.291 0.000 1.026 394 R CA 1.448 57.306 56.100 -0.404 0.000 1.102 394 R CB 0.820 30.860 30.300 -0.432 0.000 0.978 394 R HN 0.505 8.733 8.270 -0.070 0.000 0.436 395 G N -0.562 108.020 108.800 -0.364 0.000 2.728 395 G HA2 0.233 3.721 3.960 -0.786 0.000 0.294 395 G HA3 0.233 4.077 3.960 -0.434 -0.145 0.294 395 G C -2.514 172.227 174.900 -0.266 0.000 1.398 395 G CA 0.322 45.141 45.100 -0.469 0.000 1.183 395 G HN 0.469 8.561 8.290 -0.330 0.000 0.578 396 Q N 5.467 125.147 119.800 -0.199 0.000 2.323 396 Q HA 0.060 4.412 4.340 0.020 0.000 0.257 396 Q C -0.728 175.152 176.000 -0.199 0.000 1.022 396 Q CA -0.604 55.147 55.803 -0.087 0.000 0.919 396 Q CB 0.956 29.690 28.738 -0.007 0.000 1.220 396 Q HN 0.157 8.199 8.270 -0.217 0.098 0.427 397 V N 5.989 125.743 119.914 -0.266 0.000 2.614 397 V HA 0.155 4.347 4.120 -0.350 -0.282 0.291 397 V C -0.850 175.112 176.094 -0.220 0.000 1.049 397 V CA -0.210 61.885 62.300 -0.342 0.000 1.038 397 V CB 0.536 32.050 31.823 -0.515 0.000 0.980 397 V HN 0.448 8.498 8.190 -0.233 0.000 0.481 398 L N 5.918 127.054 121.223 -0.144 0.000 2.730 398 L HA 0.202 4.513 4.340 -0.048 0.000 0.236 398 L C 0.173 177.026 176.870 -0.027 0.000 1.061 398 L CA 0.108 54.925 54.840 -0.039 0.000 0.898 398 L CB 1.543 43.639 42.059 0.061 0.000 1.270 398 L HN 0.237 8.358 8.230 -0.182 0.000 0.500 399 Q N -3.242 116.520 119.800 -0.064 0.000 2.687 399 Q HA 0.307 4.631 4.340 -0.027 0.000 0.305 399 Q C -1.989 173.959 176.000 -0.086 0.000 1.006 399 Q CA -1.450 54.314 55.803 -0.065 0.000 0.763 399 Q CB 4.689 33.396 28.738 -0.052 0.000 1.506 399 Q HN -0.550 7.666 8.270 -0.091 0.000 0.459 400 S N -0.776 114.921 115.700 -0.004 0.000 2.558 400 S HA 1.050 5.829 4.470 0.032 -0.289 0.277 400 S C -1.534 173.053 174.600 -0.021 0.000 1.143 400 S CA -0.932 57.172 58.200 -0.160 0.000 0.865 400 S CB 3.225 65.900 63.200 -0.876 0.000 1.102 400 S HN 0.102 8.447 8.310 0.057 0.000 0.454 401 R N -2.222 118.258 120.500 -0.033 0.000 2.561 401 R HA 0.351 4.655 4.340 -0.060 0.000 0.266 401 R C -1.507 174.753 176.300 -0.066 0.000 1.091 401 R CA -0.272 55.795 56.100 -0.055 0.000 0.927 401 R CB 3.088 33.340 30.300 -0.079 0.000 1.240 401 R HN 0.497 8.742 8.270 -0.041 0.000 0.449 402 T N 0.505 115.029 114.554 -0.050 0.000 2.884 402 T HA 0.197 4.652 4.350 -0.003 -0.107 0.298 402 T C 0.528 175.206 174.700 -0.036 0.000 0.998 402 T CA -0.250 61.836 62.100 -0.023 0.000 1.124 402 T CB 0.375 69.237 68.868 -0.009 0.000 0.931 402 T HN 0.172 8.382 8.240 -0.049 0.000 0.531 403 T N 3.888 118.429 114.554 -0.021 0.000 2.652 403 T HA -0.151 4.163 4.350 -0.061 0.000 0.345 403 T C 0.397 175.077 174.700 -0.033 0.000 1.051 403 T CA -0.579 61.501 62.100 -0.034 0.000 1.021 403 T CB 0.524 69.384 68.868 -0.014 0.000 1.141 403 T HN -0.126 8.010 8.240 0.003 0.106 0.518 404 E N -0.189 119.991 120.200 -0.034 0.000 2.070 404 E HA -0.345 3.984 4.350 -0.035 0.000 0.197 404 E C 1.139 177.728 176.600 -0.019 0.000 1.004 404 E CA 2.316 58.698 56.400 -0.030 0.000 0.805 404 E CB -0.240 29.443 29.700 -0.028 0.000 0.744 404 E HN 0.034 8.371 8.360 -0.037 0.000 0.451 405 N N -0.707 117.985 118.700 -0.012 0.000 2.069 405 N HA -0.199 4.537 4.740 -0.007 0.000 0.191 405 N C -1.083 174.425 175.510 -0.003 0.000 1.031 405 N CA 2.512 55.559 53.050 -0.006 0.000 0.852 405 N CB 0.129 38.615 38.487 -0.001 0.000 1.018 405 N HN -0.217 8.156 8.380 -0.013 0.000 0.423 406 A N -2.445 120.375 122.820 -0.001 0.000 6.647 406 A HA -0.362 3.961 4.320 0.006 0.000 0.236 406 A C -0.422 177.170 177.584 0.013 0.000 2.220 406 A CA 1.202 53.241 52.037 0.004 0.000 0.695 406 A CB -0.884 18.114 19.000 -0.003 0.000 0.942 406 A HN -0.421 7.728 8.150 -0.001 0.000 0.371 407 A N -5.366 117.465 122.820 0.017 0.000 2.945 407 A HA -0.440 3.896 4.320 0.026 0.000 0.263 407 A C -1.175 176.430 177.584 0.036 0.000 1.293 407 A CA 1.397 53.448 52.037 0.023 0.000 0.944 407 A CB -1.489 17.519 19.000 0.013 0.000 1.093 407 A HN 0.692 8.851 8.150 0.015 0.000 0.786 408 A N -5.410 117.435 122.820 0.042 0.000 1.544 408 A HA 0.292 4.651 4.320 0.065 0.000 0.206 408 A C -2.823 174.801 177.584 0.066 0.000 1.895 408 A CA -0.110 51.959 52.037 0.054 0.000 1.585 408 A CB 0.018 19.043 19.000 0.041 0.000 1.485 408 A HN 0.172 8.269 8.150 0.037 0.075 0.342 409 P HA 0.112 4.582 4.420 0.083 0.000 0.275 409 P C -2.022 175.325 177.300 0.079 0.000 1.228 409 P CA 0.104 63.243 63.100 0.066 0.000 0.786 409 P CB 0.294 32.016 31.700 0.038 0.000 0.927 410 D N -2.807 117.669 120.400 0.127 0.000 2.711 410 D HA 0.049 4.840 4.640 0.038 -0.129 0.204 410 D C -1.797 174.641 176.300 0.230 0.000 1.257 410 D CA -0.373 53.697 54.000 0.118 0.000 0.808 410 D CB 2.465 43.340 40.800 0.125 0.000 1.780 410 D HN -0.042 8.423 8.370 0.157 0.000 0.537 411 E N 0.445 120.745 120.200 0.166 0.000 2.166 411 E HA 0.419 5.043 4.350 0.458 0.000 0.275 411 E C -1.396 175.463 176.600 0.431 0.000 0.941 411 E CA -1.875 54.748 56.400 0.371 0.000 0.784 411 E CB 2.936 32.829 29.700 0.322 0.000 1.115 411 E HN 0.565 8.857 8.360 0.063 0.106 0.399 412 Y N 2.501 122.993 120.300 0.320 0.000 2.335 412 Y HA 0.271 5.091 4.550 0.162 -0.173 0.338 412 Y C 0.012 175.858 175.900 -0.090 0.000 0.977 412 Y CA -1.770 56.401 58.100 0.120 0.000 1.114 412 Y CB 1.747 40.187 38.460 -0.033 0.000 1.182 412 Y HN 0.677 9.367 8.280 0.683 0.000 0.463 413 Y N 6.088 126.016 120.300 -0.621 0.000 2.544 413 Y HA 0.030 3.860 4.550 -1.199 0.000 0.330 413 Y C -2.025 173.602 175.900 -0.455 0.000 1.136 413 Y CA 0.495 57.985 58.100 -1.016 0.000 1.417 413 Y CB 0.292 37.917 38.460 -1.391 0.000 1.229 413 Y HN 0.461 8.367 8.280 -0.417 0.124 0.532 414 V N 7.352 126.798 119.914 -0.781 0.000 2.709 414 V HA 0.297 4.226 4.120 -0.582 -0.159 0.308 414 V C -2.692 173.005 176.094 -0.661 0.000 1.062 414 V CA -2.251 59.655 62.300 -0.657 0.000 0.901 414 V CB 3.913 35.410 31.823 -0.543 0.000 1.003 414 V HN 0.025 7.794 8.190 -0.702 0.000 0.425 415 H N 9.225 127.930 119.070 -0.608 0.000 2.643 415 H HA 0.380 4.767 4.556 -0.282 0.000 0.259 415 H C -1.000 174.197 175.328 -0.218 0.000 1.298 415 H CA -2.545 53.286 56.048 -0.361 0.000 1.301 415 H CB 0.228 29.807 29.762 -0.304 0.000 1.422 415 H HN 0.377 8.292 8.280 -0.396 0.127 0.521 416 Y N 6.204 126.258 120.300 -0.410 0.000 2.805 416 Y HA -0.220 4.368 4.550 -0.261 -0.194 0.331 416 Y C 0.194 175.811 175.900 -0.472 0.000 1.241 416 Y CA 1.473 59.363 58.100 -0.351 0.000 1.546 416 Y CB -0.699 37.611 38.460 -0.251 0.000 1.248 416 Y HN -0.061 8.300 8.280 0.134 0.000 0.559 417 V N 2.275 122.064 119.914 -0.210 0.000 2.521 417 V HA -0.196 3.775 4.120 -0.249 0.000 0.286 417 V C 1.891 177.902 176.094 -0.139 0.000 1.034 417 V CA 0.639 62.825 62.300 -0.190 0.000 1.045 417 V CB -0.107 31.637 31.823 -0.130 0.000 0.974 417 V HN -0.316 7.767 8.190 -0.177 0.000 0.480 418 G N 6.442 115.164 108.800 -0.130 0.000 2.507 418 G HA2 -0.434 3.475 3.960 -0.084 0.000 0.240 418 G HA3 -0.434 3.484 3.960 -0.070 0.000 0.240 418 G C -0.427 174.405 174.900 -0.113 0.000 1.119 418 G CA 0.831 45.874 45.100 -0.095 0.000 0.664 418 G HN 0.433 8.642 8.290 -0.136 0.000 0.516 419 L N 1.291 122.428 121.223 -0.142 0.000 2.492 419 L HA -0.208 4.025 4.340 -0.179 0.000 0.280 419 L C -0.443 176.343 176.870 -0.140 0.000 1.240 419 L CA 0.594 55.331 54.840 -0.171 0.000 0.831 419 L CB 0.353 42.277 42.059 -0.225 0.000 1.100 419 L HN -0.467 7.555 8.230 -0.136 0.126 0.505 420 N N -1.066 117.552 118.700 -0.136 0.000 2.353 420 N HA -0.208 4.495 4.740 -0.060 0.000 0.248 420 N C 1.478 176.955 175.510 -0.055 0.000 1.240 420 N CA 1.015 54.014 53.050 -0.086 0.000 0.862 420 N CB 0.404 38.839 38.487 -0.087 0.000 1.086 420 N HN 0.053 8.334 8.380 -0.166 0.000 0.453 421 R N 3.153 123.653 120.500 0.000 0.000 2.096 421 R HA -0.369 4.199 4.340 0.102 -0.166 0.235 421 R C 2.172 178.508 176.300 0.059 0.000 1.127 421 R CA 3.553 59.690 56.100 0.063 0.000 0.968 421 R CB -0.009 30.339 30.300 0.080 0.000 0.861 421 R HN 0.478 8.748 8.270 0.000 0.000 0.440 422 R N -2.154 118.361 120.500 0.025 0.000 2.096 422 R HA -0.265 4.107 4.340 0.053 0.000 0.235 422 R C 1.032 177.341 176.300 0.014 0.000 1.127 422 R CA 2.527 58.643 56.100 0.027 0.000 0.968 422 R CB -1.221 29.083 30.300 0.008 0.000 0.861 422 R HN -0.006 8.257 8.270 0.008 0.012 0.440 423 L N -3.246 117.948 121.223 -0.048 0.000 2.127 423 L HA -0.227 4.046 4.340 -0.112 0.000 0.211 423 L C 0.013 176.857 176.870 -0.044 0.000 1.089 423 L CA 1.087 55.849 54.840 -0.130 0.000 0.757 423 L CB -0.608 41.263 42.059 -0.313 0.000 0.899 423 L HN -0.736 7.351 8.230 -0.063 0.105 0.434 424 D N -2.089 118.350 120.400 0.065 0.000 2.533 424 D HA -0.217 4.589 4.640 0.277 0.000 0.236 424 D C 0.058 176.477 176.300 0.198 0.000 1.137 424 D CA 1.514 55.618 54.000 0.173 0.000 0.867 424 D CB 0.016 40.935 40.800 0.198 0.000 1.170 424 D HN -0.702 7.555 8.370 0.045 0.140 0.474 425 G N 0.947 109.866 108.800 0.198 0.000 2.349 425 G HA2 0.009 4.154 3.960 0.308 0.000 0.294 425 G HA3 0.009 4.229 3.960 0.432 0.000 0.294 425 G C -2.490 172.565 174.900 0.258 0.000 1.380 425 G CA -0.169 45.114 45.100 0.306 0.000 0.811 425 G HN -0.549 7.818 8.290 0.128 0.000 0.519 426 W N -0.119 121.344 121.300 0.271 0.000 2.218 426 W HA 0.123 5.090 4.660 0.266 -0.147 0.326 426 W C -0.032 176.590 176.519 0.172 0.000 1.276 426 W CA 0.799 58.283 57.345 0.232 0.000 1.210 426 W CB 0.941 30.514 29.460 0.189 0.000 1.143 426 W HN 0.015 8.673 8.180 0.797 0.000 0.563 427 V N -0.792 119.328 119.914 0.344 0.000 2.709 427 V HA 0.439 4.700 4.120 0.234 0.000 0.308 427 V C -0.818 175.419 176.094 0.240 0.000 1.062 427 V CA -3.391 59.046 62.300 0.227 0.000 0.901 427 V CB 2.777 34.665 31.823 0.108 0.000 1.003 427 V HN 0.637 8.919 8.190 0.334 0.108 0.425 428 G N 1.946 110.869 108.800 0.205 0.000 2.491 428 G HA2 -0.130 4.149 3.960 0.532 0.000 0.238 428 G HA3 -0.130 4.174 3.960 0.382 -0.115 0.238 428 G C 0.237 175.222 174.900 0.142 0.000 1.277 428 G CA -0.016 45.268 45.100 0.307 0.000 0.851 428 G HN 0.099 8.500 8.290 0.185 0.000 0.573 429 R N 6.200 126.868 120.500 0.280 0.000 2.117 429 R HA -0.398 3.808 4.340 -0.223 0.000 0.243 429 R C 1.387 177.700 176.300 0.022 0.000 1.143 429 R CA 2.271 58.402 56.100 0.051 0.000 0.968 429 R CB -0.327 30.068 30.300 0.159 0.000 0.863 429 R HN -0.325 8.189 8.270 0.407 0.000 0.444 430 H N -4.339 114.753 119.070 0.037 0.000 2.426 430 H HA -0.221 4.345 4.556 0.017 0.000 0.298 430 H C 0.821 176.163 175.328 0.024 0.000 1.107 430 H CA 2.239 58.304 56.048 0.028 0.000 1.298 430 H CB -1.590 28.197 29.762 0.043 0.000 1.377 430 H HN 0.221 8.855 8.280 0.608 0.011 0.519 431 R N -2.433 117.738 120.500 -0.549 0.000 2.093 431 R HA -0.082 4.113 4.340 -0.241 0.000 0.224 431 R C 0.525 176.742 176.300 -0.139 0.000 1.101 431 R CA 1.619 57.517 56.100 -0.337 0.000 0.979 431 R CB 0.711 30.793 30.300 -0.365 0.000 0.877 431 R HN -0.438 7.207 8.270 -0.800 0.145 0.441 432 I N -1.093 119.389 120.570 -0.145 0.000 2.472 432 I HA 0.428 4.823 4.170 -0.038 -0.247 0.290 432 I C -0.631 175.452 176.117 -0.057 0.000 1.016 432 I CA 0.138 61.380 61.300 -0.098 0.000 1.348 432 I CB 1.252 39.130 38.000 -0.204 0.000 1.417 432 I HN -0.908 7.091 8.210 -0.188 0.099 0.521 433 S N 3.319 119.032 115.700 0.021 0.000 2.543 433 S HA 0.226 4.692 4.470 -0.008 0.000 0.273 433 S C -1.556 173.050 174.600 0.010 0.000 1.152 433 S CA -0.697 57.504 58.200 0.002 0.000 0.910 433 S CB 3.481 66.661 63.200 -0.034 0.000 1.105 433 S HN 0.184 8.543 8.310 0.081 0.000 0.465 434 D N -1.040 119.339 120.400 -0.035 0.000 2.348 434 D HA -0.108 4.454 4.640 -0.130 0.000 0.248 434 D C -1.420 174.744 176.300 -0.226 0.000 1.142 434 D CA 0.937 54.864 54.000 -0.122 0.000 0.904 434 D CB -0.487 40.238 40.800 -0.125 0.000 0.901 434 D HN 0.337 8.692 8.370 -0.024 0.000 0.523 435 N N -5.770 112.760 118.700 -0.283 0.000 2.516 435 N HA -0.062 4.310 4.740 -0.614 0.000 0.268 435 N C -0.563 174.695 175.510 -0.420 0.000 1.096 435 N CA -0.990 51.810 53.050 -0.416 0.000 0.954 435 N CB 2.031 40.370 38.487 -0.247 0.000 1.676 435 N HN -0.996 7.122 8.380 -0.192 0.146 0.490 436 A N 0.629 123.094 122.820 -0.591 0.000 1.969 436 A HA -0.289 3.881 4.320 -0.251 0.000 0.218 436 A C 1.067 178.544 177.584 -0.177 0.000 1.169 436 A CA 2.245 54.075 52.037 -0.346 0.000 0.635 436 A CB -0.363 18.452 19.000 -0.308 0.000 0.810 436 A HN 0.537 8.214 8.150 -0.789 0.000 0.445 437 D N -2.717 117.578 120.400 -0.175 0.000 2.149 437 D HA -0.261 4.325 4.640 -0.090 0.000 0.194 437 D C 1.547 177.799 176.300 -0.080 0.000 1.001 437 D CA 2.632 56.567 54.000 -0.109 0.000 0.849 437 D CB -0.518 40.221 40.800 -0.103 0.000 0.939 437 D HN 0.153 8.366 8.370 -0.226 0.021 0.449 438 D N -0.873 119.474 120.400 -0.087 0.000 3.072 438 D HA 0.196 4.812 4.640 -0.040 0.000 0.250 438 D C -0.537 175.738 176.300 -0.041 0.000 1.304 438 D CA 0.277 54.244 54.000 -0.054 0.000 0.861 438 D CB -0.987 39.783 40.800 -0.051 0.000 1.062 438 D HN -0.277 8.251 8.370 -0.118 -0.229 0.481 439 L N -2.697 118.504 121.223 -0.038 0.000 3.189 439 L HA 0.182 4.518 4.340 -0.007 0.000 0.167 439 L C -0.509 176.354 176.870 -0.011 0.000 1.284 439 L CA 0.306 55.136 54.840 -0.018 0.000 0.916 439 L CB 1.543 43.595 42.059 -0.011 0.000 1.792 439 L HN -0.440 7.679 8.230 -0.046 0.083 0.559 440 G N -3.856 104.933 108.800 -0.018 0.000 5.540 440 G HA2 0.171 4.122 3.960 -0.014 0.000 0.197 440 G HA3 0.171 4.122 3.960 -0.014 0.000 0.197 440 G C -0.803 174.083 174.900 -0.025 0.000 0.747 440 G CA 0.186 45.276 45.100 -0.017 0.000 0.706 440 G HN -0.413 7.863 8.290 -0.024 0.000 0.292 441 G N -0.316 108.466 108.800 -0.030 0.000 2.870 441 G HA2 -0.361 3.584 3.960 -0.025 0.000 0.685 441 G HA3 -0.361 3.578 3.960 -0.035 0.000 0.685 441 G C -0.578 174.310 174.900 -0.020 0.000 1.556 441 G CA -0.369 44.714 45.100 -0.028 0.000 1.042 441 G HN -0.655 7.613 8.290 -0.037 0.000 0.592 442 I N 3.302 123.871 120.570 -0.002 0.000 2.856 442 I HA -0.372 3.816 4.170 0.030 0.000 0.312 442 I C 0.054 176.160 176.117 -0.018 0.000 1.186 442 I CA -0.246 61.063 61.300 0.016 0.000 2.036 442 I CB -2.343 35.688 38.000 0.052 0.000 1.589 442 I HN 0.133 8.340 8.210 -0.005 0.000 0.968 443 T N 3.163 117.676 114.554 -0.068 0.000 3.760 443 T HA -0.370 3.930 4.350 -0.083 0.000 0.366 443 T C -0.241 174.447 174.700 -0.020 0.000 0.761 443 T CA 1.344 63.404 62.100 -0.065 0.000 1.887 443 T CB -0.802 68.031 68.868 -0.059 0.000 1.811 443 T HN 0.252 8.407 8.240 -0.097 0.027 0.749 444 V N -1.536 118.367 119.914 -0.018 0.000 3.067 444 V HA 0.222 4.340 4.120 -0.003 0.000 0.388 444 V C -1.091 174.998 176.094 -0.007 0.000 1.330 444 V CA -0.825 61.470 62.300 -0.008 0.000 1.501 444 V CB -1.965 29.853 31.823 -0.008 0.000 1.382 444 V HN -0.300 7.863 8.190 -0.025 0.012 0.532 445 L N 0.820 122.040 121.223 -0.006 0.000 2.325 445 L HA 0.556 4.895 4.340 -0.003 0.000 0.279 445 L C -1.084 175.787 176.870 0.002 0.000 1.054 445 L CA -2.845 51.993 54.840 -0.002 0.000 0.804 445 L CB -0.614 41.444 42.059 -0.001 0.000 1.200 445 L HN -0.594 7.541 8.230 -0.006 0.092 0.436 446 P HA -0.015 4.407 4.420 0.003 0.000 0.269 446 P C -0.914 176.388 177.300 0.005 0.000 1.209 446 P CA -0.660 62.442 63.100 0.003 0.000 0.776 446 P CB 0.577 32.279 31.700 0.002 0.000 0.876 447 A N 2.061 124.884 122.820 0.005 0.000 2.584 447 A HA -0.088 4.236 4.320 0.007 0.000 0.239 447 A C -1.367 176.220 177.584 0.006 0.000 1.043 447 A CA -0.825 51.216 52.037 0.006 0.000 0.756 447 A CB -0.496 18.507 19.000 0.005 0.000 0.963 447 A HN 0.148 8.300 8.150 0.004 0.000 0.511 448 P HA 0.127 4.551 4.420 0.007 0.000 0.265 448 P C -2.172 175.132 177.300 0.005 0.000 1.193 448 P CA -1.084 62.020 63.100 0.007 0.000 0.765 448 P CB -0.159 31.545 31.700 0.007 0.000 0.823 449 P HA -0.054 4.369 4.420 0.004 0.000 0.265 449 P C -0.984 176.318 177.300 0.004 0.000 1.193 449 P CA 0.474 63.577 63.100 0.004 0.000 0.765 449 P CB 0.573 32.275 31.700 0.005 0.000 0.823 450 L N -1.153 120.072 121.223 0.004 0.000 0.609 450 L HA -0.281 4.061 4.340 0.003 0.000 0.356 450 L C -0.926 175.946 176.870 0.003 0.000 1.005 450 L CA 0.770 55.612 54.840 0.003 0.000 1.222 450 L CB -0.270 41.791 42.059 0.003 0.000 0.046 450 L HN -0.155 8.077 8.230 0.003 0.000 0.101 451 A N 1.970 124.792 122.820 0.003 0.000 2.512 451 A HA 0.262 4.584 4.320 0.003 0.000 0.294 451 A C -2.566 175.019 177.584 0.002 0.000 1.054 451 A CA -0.855 51.183 52.037 0.003 0.000 0.756 451 A CB 1.102 20.103 19.000 0.003 0.000 1.293 451 A HN 0.063 8.215 8.150 0.003 0.000 0.395 452 P HA 0.393 4.814 4.420 0.001 0.000 0.271 452 P C -1.443 175.858 177.300 0.001 0.000 1.216 452 P CA 1.105 64.206 63.100 0.001 0.000 0.771 452 P CB 0.134 31.835 31.700 0.001 0.000 0.864 453 D N 0.158 120.558 120.400 0.001 0.000 10.695 453 D HA -0.160 4.480 4.640 0.001 0.000 0.330 453 D C -0.477 175.823 176.300 0.001 0.000 3.085 453 D CA 1.034 55.035 54.000 0.001 0.000 2.708 453 D CB -0.379 40.421 40.800 0.001 0.000 1.181 453 D HN 0.598 8.969 8.370 0.001 0.000 0.923 454 Q N 0.000 119.801 119.800 0.001 0.000 2.315 454 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 454 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 454 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 454 Q HN 0.000 8.270 8.270 0.001 0.000 0.481