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 2jtx_1_A DATA FIRST_RESID 380 DATA SEQUENCE DEEEDDEFEE VADDPIVMVA GRPFSYSEVS QRPELVAQMT PEEKEAYIAM DATA SEQUENCE GQRMFEDLFE 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 380 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 380 D C 0.000 176.300 176.300 0.000 0.000 2.045 380 D CA 0.000 54.000 54.000 0.000 0.000 0.868 380 D CB 0.000 40.801 40.800 0.002 0.000 0.688 381 E N 1.666 121.867 120.200 0.001 0.000 2.212 381 E HA 0.218 4.568 4.350 0.001 0.000 0.270 381 E C -0.836 175.763 176.600 -0.002 0.000 0.956 381 E CA -0.424 55.977 56.400 0.002 0.000 0.825 381 E CB 1.346 31.049 29.700 0.006 0.000 1.167 381 E HN 0.011 8.372 8.360 0.002 0.000 0.400 382 E N 0.980 121.177 120.200 -0.005 0.000 2.249 382 E HA 0.090 4.434 4.350 -0.010 0.000 0.280 382 E C 0.109 176.702 176.600 -0.012 0.000 1.016 382 E CA -0.116 56.278 56.400 -0.011 0.000 0.830 382 E CB 0.700 30.390 29.700 -0.017 0.000 1.081 382 E HN 0.301 8.658 8.360 -0.004 0.000 0.395 383 E N 1.875 122.067 120.200 -0.013 0.000 2.370 383 E HA 0.101 4.446 4.350 -0.008 0.000 0.194 383 E C -0.945 175.638 176.600 -0.028 0.000 1.057 383 E CA -0.023 56.369 56.400 -0.014 0.000 1.011 383 E CB 0.159 29.855 29.700 -0.007 0.000 1.132 383 E HN 0.372 8.724 8.360 -0.013 0.000 0.450 384 D N -0.906 119.470 120.400 -0.040 0.000 2.336 384 D HA 0.017 4.625 4.640 -0.052 0.000 0.228 384 D C -0.859 175.382 176.300 -0.097 0.000 1.120 384 D CA -0.005 53.960 54.000 -0.058 0.000 0.839 384 D CB -0.545 40.224 40.800 -0.052 0.000 0.932 384 D HN -0.136 8.116 8.370 -0.036 0.097 0.509 385 D N 0.414 120.749 120.400 -0.107 0.000 2.359 385 D HA 0.027 4.510 4.640 -0.260 0.000 0.230 385 D C -0.944 175.202 176.300 -0.256 0.000 1.118 385 D CA 0.125 54.002 54.000 -0.206 0.000 0.844 385 D CB 0.117 40.832 40.800 -0.142 0.000 1.059 385 D HN -0.116 8.117 8.370 -0.069 0.095 0.493 386 E N 3.170 123.141 120.200 -0.382 0.000 2.272 386 E HA 0.204 4.463 4.350 -0.152 0.000 0.269 386 E C -0.708 175.618 176.600 -0.458 0.000 0.877 386 E CA -0.955 55.275 56.400 -0.283 0.000 0.755 386 E CB 2.600 32.224 29.700 -0.127 0.000 1.192 386 E HN 0.216 8.330 8.360 -0.410 0.000 0.422 387 F N 1.144 121.092 119.950 -0.003 0.000 2.444 387 F HA 0.251 4.775 4.527 -0.004 0.000 0.342 387 F C -0.255 175.544 175.800 -0.003 0.000 1.121 387 F CA -0.112 57.886 58.000 -0.003 0.000 0.997 387 F CB 1.174 40.173 39.000 -0.001 0.000 1.130 387 F HN 0.142 8.533 8.300 0.152 0.000 0.454 388 E N 3.587 123.876 120.200 0.148 0.000 2.383 388 E HA 0.186 4.592 4.350 0.092 0.000 0.275 388 E C -1.444 175.199 176.600 0.073 0.000 0.918 388 E CA -0.619 55.833 56.400 0.087 0.000 0.764 388 E CB 2.597 32.322 29.700 0.041 0.000 1.252 388 E HN 0.229 8.670 8.360 0.135 0.000 0.449 389 E N 2.002 122.233 120.200 0.053 0.000 3.011 389 E HA 0.279 4.652 4.350 0.037 0.000 0.315 389 E C -1.750 174.868 176.600 0.030 0.000 1.176 389 E CA 0.364 56.788 56.400 0.041 0.000 0.819 389 E CB 0.521 30.247 29.700 0.043 0.000 1.508 389 E HN 0.308 8.698 8.360 0.049 0.000 0.381 390 V N -0.054 119.874 119.914 0.024 0.000 2.623 390 V HA 0.278 4.411 4.120 0.022 0.000 0.304 390 V C -1.032 175.072 176.094 0.016 0.000 1.054 390 V CA 0.261 62.573 62.300 0.020 0.000 0.882 390 V CB 0.790 32.624 31.823 0.018 0.000 1.002 390 V HN 0.042 8.245 8.190 0.022 0.000 0.424 391 A N 6.030 128.860 122.820 0.017 0.000 2.586 391 A HA 0.030 4.356 4.320 0.011 0.000 0.296 391 A C -2.062 175.533 177.584 0.018 0.000 1.040 391 A CA -0.510 51.536 52.037 0.014 0.000 0.701 391 A CB 1.194 20.200 19.000 0.010 0.000 1.277 391 A HN 0.058 8.220 8.150 0.020 0.000 0.413 392 D N 1.077 121.487 120.400 0.016 0.000 2.302 392 D HA 0.010 4.665 4.640 0.025 0.000 0.248 392 D C -0.444 175.872 176.300 0.027 0.000 1.094 392 D CA -0.091 53.922 54.000 0.022 0.000 0.897 392 D CB 1.000 41.811 40.800 0.018 0.000 1.200 392 D HN -0.090 8.287 8.370 0.012 0.000 0.429 393 D N 4.117 124.541 120.400 0.041 0.000 2.455 393 D HA 0.069 4.740 4.640 0.051 0.000 0.241 393 D C -1.064 175.268 176.300 0.053 0.000 1.138 393 D CA -0.885 53.149 54.000 0.058 0.000 0.877 393 D CB -0.062 40.791 40.800 0.087 0.000 1.187 393 D HN -0.039 8.356 8.370 0.042 0.000 0.451 394 P HA 0.149 4.584 4.420 0.025 0.000 0.274 394 P C -1.878 175.475 177.300 0.089 0.000 1.256 394 P CA -0.580 62.539 63.100 0.033 0.000 0.795 394 P CB 1.113 32.792 31.700 -0.034 0.000 1.038 395 I N -1.348 119.272 120.570 0.083 0.000 2.392 395 I HA 0.517 4.906 4.170 0.148 -0.131 0.295 395 I C -0.014 176.199 176.117 0.160 0.000 0.985 395 I CA -2.444 58.929 61.300 0.121 0.000 1.221 395 I CB 0.950 38.999 38.000 0.082 0.000 1.366 395 I HN -0.077 8.166 8.210 0.055 0.000 0.467 396 V N 6.188 126.244 119.914 0.238 0.000 2.628 396 V HA 0.289 4.546 4.120 0.230 0.000 0.306 396 V C -1.504 174.740 176.094 0.250 0.000 1.045 396 V CA -2.224 60.240 62.300 0.274 0.000 0.905 396 V CB 4.139 36.215 31.823 0.421 0.000 0.997 396 V HN 1.063 9.283 8.190 0.259 0.125 0.436 397 M N 6.225 125.941 119.600 0.192 0.000 2.077 397 M HA 0.258 5.081 4.480 0.221 -0.211 0.348 397 M C -0.596 175.766 176.300 0.104 0.000 1.252 397 M CA -0.662 54.738 55.300 0.167 0.000 1.096 397 M CB -0.534 32.135 32.600 0.116 0.000 1.568 397 M HN 0.261 8.659 8.290 0.179 0.000 0.456 398 V N 4.284 124.256 119.914 0.096 0.000 2.384 398 V HA 0.091 4.124 4.120 -0.146 0.000 0.287 398 V C -0.037 176.004 176.094 -0.089 0.000 1.020 398 V CA -1.053 61.156 62.300 -0.153 0.000 0.850 398 V CB 0.968 32.401 31.823 -0.652 0.000 0.987 398 V HN 0.987 9.255 8.190 0.300 0.102 0.436 399 A N 8.635 131.406 122.820 -0.082 0.000 2.826 399 A HA -0.310 4.111 4.320 -0.040 -0.125 0.274 399 A C -0.244 177.354 177.584 0.022 0.000 1.443 399 A CA 1.029 53.043 52.037 -0.038 0.000 0.833 399 A CB -1.866 17.099 19.000 -0.060 0.000 1.023 399 A HN 0.540 8.714 8.150 -0.098 -0.083 0.600 400 G N -6.842 101.984 108.800 0.044 0.000 2.132 400 G HA2 -0.327 3.737 3.960 0.058 0.000 0.228 400 G HA3 -0.327 3.661 3.960 0.048 0.000 0.228 400 G C -1.066 173.894 174.900 0.101 0.000 1.000 400 G CA -0.169 44.969 45.100 0.063 0.000 0.693 400 G HN 0.040 8.484 8.290 0.035 -0.133 0.515 401 R N -1.496 119.108 120.500 0.173 0.000 2.771 401 R HA 0.432 4.855 4.340 0.139 0.000 0.274 401 R C -2.827 173.671 176.300 0.330 0.000 0.987 401 R CA -3.668 52.575 56.100 0.239 0.000 0.908 401 R CB 2.688 33.200 30.300 0.353 0.000 1.213 401 R HN -0.338 7.909 8.270 0.172 0.126 0.468 402 P HA 0.057 4.576 4.420 0.164 0.000 0.276 402 P C -1.386 175.894 177.300 -0.034 0.000 1.230 402 P CA 0.178 63.332 63.100 0.091 0.000 0.776 402 P CB 0.487 32.175 31.700 -0.020 0.000 0.888 403 F N 1.470 121.450 119.950 0.049 0.000 2.745 403 F HA 0.210 4.760 4.527 0.039 0.000 0.316 403 F C -1.276 174.574 175.800 0.083 0.000 1.155 403 F CA -1.121 56.910 58.000 0.052 0.000 0.937 403 F CB 4.808 43.830 39.000 0.037 0.000 1.361 403 F HN 0.658 9.045 8.300 0.285 0.084 0.472 404 S N 0.027 115.902 115.700 0.292 0.000 2.508 404 S HA 0.423 5.020 4.470 0.212 0.000 0.284 404 S C 0.378 175.144 174.600 0.277 0.000 1.192 404 S CA -1.546 56.791 58.200 0.229 0.000 1.070 404 S CB 2.632 65.925 63.200 0.154 0.000 1.004 404 S HN 0.326 8.839 8.310 0.338 0.000 0.493 405 Y N 6.573 126.971 120.300 0.163 0.000 2.207 405 Y HA -0.450 4.277 4.550 0.294 0.000 0.287 405 Y C 1.306 177.308 175.900 0.171 0.000 1.156 405 Y CA 4.403 62.618 58.100 0.191 0.000 1.182 405 Y CB 0.232 38.756 38.460 0.107 0.000 0.979 405 Y HN -0.213 8.287 8.280 0.366 0.000 0.521 406 S N -1.553 114.253 115.700 0.177 0.000 2.368 406 S HA -0.387 4.110 4.470 0.044 0.000 0.225 406 S C 1.994 176.617 174.600 0.039 0.000 1.030 406 S CA 3.702 61.951 58.200 0.082 0.000 0.999 406 S CB -0.385 62.877 63.200 0.104 0.000 0.844 406 S HN 0.092 8.537 8.310 0.243 0.011 0.459 407 E N 1.915 122.162 120.200 0.077 0.000 2.204 407 E HA -0.290 4.092 4.350 0.052 0.000 0.194 407 E C 2.279 178.890 176.600 0.018 0.000 0.989 407 E CA 2.568 59.010 56.400 0.071 0.000 0.824 407 E CB -0.233 29.552 29.700 0.142 0.000 0.756 407 E HN -0.501 7.845 8.360 0.118 0.085 0.477 408 V N -1.120 118.788 119.914 -0.010 0.000 2.307 408 V HA -0.399 3.627 4.120 -0.157 0.000 0.245 408 V C 2.527 178.546 176.094 -0.125 0.000 1.045 408 V CA 3.843 66.071 62.300 -0.119 0.000 1.024 408 V CB -0.138 31.596 31.823 -0.149 0.000 0.651 408 V HN -0.364 7.718 8.190 0.034 0.128 0.449 409 S N -0.693 114.946 115.700 -0.102 0.000 2.399 409 S HA -0.298 4.146 4.470 -0.043 0.000 0.231 409 S C 1.486 176.057 174.600 -0.049 0.000 1.022 409 S CA 2.633 60.789 58.200 -0.072 0.000 0.983 409 S CB -0.073 63.069 63.200 -0.097 0.000 0.803 409 S HN -0.467 7.762 8.310 -0.135 0.000 0.480 410 Q N -0.584 119.193 119.800 -0.039 0.000 2.230 410 Q HA -0.127 4.202 4.340 -0.019 0.000 0.202 410 Q C 0.017 175.997 176.000 -0.034 0.000 0.963 410 Q CA 1.558 57.347 55.803 -0.023 0.000 0.866 410 Q CB 0.853 29.589 28.738 -0.004 0.000 0.931 410 Q HN -0.658 7.471 8.270 -0.038 0.119 0.452 411 R N -1.157 119.309 120.500 -0.056 0.000 2.415 411 R HA 0.434 4.741 4.340 -0.054 0.000 0.292 411 R C -1.619 174.615 176.300 -0.109 0.000 1.295 411 R CA -3.027 53.031 56.100 -0.071 0.000 1.137 411 R CB 0.709 30.968 30.300 -0.068 0.000 1.135 411 R HN -0.634 7.446 8.270 -0.066 0.150 0.560 412 P HA -0.093 4.250 4.420 -0.129 0.000 0.222 412 P C 0.599 177.823 177.300 -0.126 0.000 1.147 412 P CA 1.947 64.983 63.100 -0.107 0.000 0.790 412 P CB 0.474 32.133 31.700 -0.069 0.000 0.780 413 E N -2.592 117.541 120.200 -0.111 0.000 2.204 413 E HA -0.187 4.105 4.350 -0.097 0.000 0.195 413 E C 2.343 178.849 176.600 -0.157 0.000 0.990 413 E CA 2.406 58.739 56.400 -0.111 0.000 0.821 413 E CB -1.013 28.635 29.700 -0.086 0.000 0.750 413 E HN 0.547 8.808 8.360 -0.094 0.042 0.477 414 L N -2.268 118.832 121.223 -0.205 0.000 2.093 414 L HA -0.266 3.900 4.340 -0.289 0.000 0.208 414 L C 1.953 178.636 176.870 -0.312 0.000 1.085 414 L CA 2.568 57.232 54.840 -0.293 0.000 0.755 414 L CB -0.493 41.349 42.059 -0.360 0.000 0.904 414 L HN -0.404 7.576 8.230 -0.186 0.138 0.435 415 V N -1.732 117.989 119.914 -0.322 0.000 2.407 415 V HA -0.472 3.378 4.120 -0.451 0.000 0.248 415 V C 2.148 178.117 176.094 -0.208 0.000 1.055 415 V CA 3.534 65.628 62.300 -0.343 0.000 1.049 415 V CB -0.802 30.820 31.823 -0.335 0.000 0.662 415 V HN -0.747 7.173 8.190 -0.293 0.094 0.455 416 A N -1.673 121.051 122.820 -0.159 0.000 2.015 416 A HA -0.247 4.018 4.320 -0.092 0.000 0.219 416 A C 0.651 178.172 177.584 -0.105 0.000 1.163 416 A CA 2.376 54.348 52.037 -0.109 0.000 0.646 416 A CB -0.124 18.824 19.000 -0.087 0.000 0.806 416 A HN -0.752 7.300 8.150 -0.163 0.000 0.448 417 Q N -4.261 115.459 119.800 -0.134 0.000 2.331 417 Q HA -0.131 4.155 4.340 -0.090 0.000 0.203 417 Q C 0.154 176.084 176.000 -0.117 0.000 0.944 417 Q CA 0.573 56.303 55.803 -0.121 0.000 0.892 417 Q CB 0.295 28.945 28.738 -0.147 0.000 0.983 417 Q HN -0.623 7.407 8.270 -0.164 0.142 0.482 418 M N -1.399 118.116 119.600 -0.142 0.000 2.219 418 M HA -0.061 4.580 4.480 -0.100 -0.221 0.353 418 M C 0.696 176.958 176.300 -0.064 0.000 1.304 418 M CA 0.436 55.669 55.300 -0.112 0.000 1.115 418 M CB 0.408 32.919 32.600 -0.147 0.000 1.664 418 M HN -0.950 7.075 8.290 -0.173 0.161 0.459 419 T N 2.406 116.938 114.554 -0.036 0.000 2.734 419 T HA 0.122 4.459 4.350 -0.022 0.000 0.314 419 T C -0.460 174.236 174.700 -0.007 0.000 1.057 419 T CA -1.092 60.998 62.100 -0.018 0.000 1.047 419 T CB -0.110 68.754 68.868 -0.005 0.000 0.991 419 T HN 0.333 8.884 8.240 -0.032 -0.330 0.540 420 P HA -0.257 4.167 4.420 0.007 0.000 0.213 420 P C 1.592 178.904 177.300 0.021 0.000 1.170 420 P CA 3.142 66.247 63.100 0.008 0.000 0.902 420 P CB 0.080 31.785 31.700 0.007 0.000 0.789 421 E N -2.996 117.216 120.200 0.021 0.000 2.085 421 E HA -0.292 4.243 4.350 0.031 -0.167 0.194 421 E C 2.858 179.483 176.600 0.041 0.000 0.994 421 E CA 3.424 59.842 56.400 0.029 0.000 0.801 421 E CB -0.928 28.787 29.700 0.025 0.000 0.743 421 E HN 0.407 8.777 8.360 0.015 0.000 0.453 422 E N -1.415 118.807 120.200 0.036 0.000 2.150 422 E HA -0.389 3.998 4.350 0.062 0.000 0.193 422 E C 1.990 178.633 176.600 0.071 0.000 0.985 422 E CA 2.704 59.133 56.400 0.048 0.000 0.814 422 E CB -0.212 29.501 29.700 0.022 0.000 0.752 422 E HN -0.546 7.748 8.360 0.023 0.080 0.466 423 K N -0.063 120.368 120.400 0.052 0.000 2.097 423 K HA -0.321 4.042 4.320 0.072 0.000 0.205 423 K C 2.104 178.791 176.600 0.145 0.000 1.050 423 K CA 3.248 59.583 56.287 0.080 0.000 0.938 423 K CB -0.140 32.383 32.500 0.038 0.000 0.718 423 K HN 0.290 8.333 8.250 0.031 0.225 0.442 424 E N -0.839 119.421 120.200 0.099 0.000 2.047 424 E HA -0.328 4.075 4.350 0.088 0.000 0.191 424 E C 2.160 178.822 176.600 0.103 0.000 0.987 424 E CA 2.922 59.375 56.400 0.088 0.000 0.799 424 E CB -0.192 29.541 29.700 0.056 0.000 0.752 424 E HN -0.467 7.828 8.360 0.072 0.109 0.449 425 A N -0.966 121.920 122.820 0.110 0.000 1.978 425 A HA -0.250 4.112 4.320 0.069 0.000 0.220 425 A C 2.045 179.726 177.584 0.161 0.000 1.170 425 A CA 2.934 55.036 52.037 0.108 0.000 0.636 425 A CB -0.889 18.174 19.000 0.104 0.000 0.810 425 A HN -0.385 7.825 8.150 0.100 0.000 0.448 426 Y N -0.292 120.064 120.300 0.093 0.000 2.163 426 Y HA -0.291 4.411 4.550 0.253 0.000 0.288 426 Y C 1.452 177.469 175.900 0.195 0.000 1.136 426 Y CA 3.266 61.476 58.100 0.183 0.000 1.147 426 Y CB 0.166 38.709 38.460 0.139 0.000 0.987 426 Y HN -0.806 7.522 8.280 0.302 0.134 0.509 427 I N -1.600 119.042 120.570 0.119 0.000 2.500 427 I HA -0.462 3.665 4.170 -0.072 0.000 0.252 427 I C 1.522 177.623 176.117 -0.028 0.000 1.142 427 I CA 3.427 64.733 61.300 0.010 0.000 1.451 427 I CB 0.180 38.222 38.000 0.070 0.000 1.093 427 I HN -0.512 7.763 8.210 0.230 0.073 0.430 428 A N 0.606 123.426 122.820 -0.001 0.000 1.902 428 A HA -0.298 4.017 4.320 -0.009 0.000 0.217 428 A C 1.831 179.378 177.584 -0.063 0.000 1.181 428 A CA 3.035 55.063 52.037 -0.016 0.000 0.623 428 A CB -0.605 18.398 19.000 0.006 0.000 0.818 428 A HN 0.693 8.752 8.150 0.040 0.115 0.443 429 M N -2.635 116.895 119.600 -0.117 0.000 2.159 429 M HA -0.435 3.957 4.480 -0.147 0.000 0.263 429 M C 2.336 178.476 176.300 -0.266 0.000 1.063 429 M CA 3.717 58.887 55.300 -0.217 0.000 1.110 429 M CB -0.167 32.225 32.600 -0.347 0.000 1.374 429 M HN -0.498 7.740 8.290 -0.087 0.000 0.411 430 G N -2.222 106.416 108.800 -0.271 0.000 2.440 430 G HA2 -0.398 3.422 3.960 -0.233 0.000 0.218 430 G HA3 -0.398 3.487 3.960 -0.125 0.000 0.218 430 G C 1.141 176.014 174.900 -0.046 0.000 1.154 430 G CA 1.734 46.729 45.100 -0.174 0.000 0.767 430 G HN -0.474 7.564 8.290 -0.254 0.099 0.552 431 Q N 0.315 120.098 119.800 -0.028 0.000 2.124 431 Q HA -0.367 4.021 4.340 0.081 0.000 0.202 431 Q C 1.744 177.777 176.000 0.056 0.000 0.977 431 Q CA 2.652 58.477 55.803 0.037 0.000 0.850 431 Q CB -0.270 28.480 28.738 0.020 0.000 0.901 431 Q HN -0.765 7.473 8.270 -0.054 0.000 0.429 432 R N -3.767 116.732 120.500 -0.001 0.000 2.096 432 R HA -0.275 4.311 4.340 0.006 -0.243 0.235 432 R C 2.965 179.265 176.300 0.001 0.000 1.127 432 R CA 2.501 58.597 56.100 -0.007 0.000 0.968 432 R CB 0.094 30.371 30.300 -0.038 0.000 0.861 432 R HN -0.667 7.505 8.270 -0.034 0.078 0.440 433 M N -2.184 117.414 119.600 -0.003 0.000 2.349 433 M HA -0.234 4.238 4.480 -0.012 0.000 0.266 433 M C 1.070 177.415 176.300 0.076 0.000 1.076 433 M CA 2.951 58.259 55.300 0.012 0.000 1.126 433 M CB 0.432 33.023 32.600 -0.016 0.000 1.392 433 M HN -0.579 7.681 8.290 -0.032 0.011 0.440 434 F N -1.941 117.991 119.950 -0.031 0.000 2.713 434 F HA 0.071 4.600 4.527 0.002 0.000 0.294 434 F C -0.417 175.386 175.800 0.005 0.000 1.152 434 F CA -1.261 56.735 58.000 -0.006 0.000 1.385 434 F CB -0.185 38.811 39.000 -0.006 0.000 0.981 434 F HN -0.599 7.683 8.300 0.206 0.142 0.514 435 E N -1.049 119.165 120.200 0.024 0.000 2.285 435 E HA -0.039 4.346 4.350 0.058 0.000 0.194 435 E C -0.158 176.409 176.600 -0.054 0.000 0.997 435 E CA 1.304 57.710 56.400 0.009 0.000 0.845 435 E CB 0.569 30.273 29.700 0.007 0.000 0.782 435 E HN -0.626 7.647 8.360 0.017 0.097 0.491 436 D N -0.804 119.519 120.400 -0.127 0.000 2.472 436 D HA 0.148 4.733 4.640 -0.092 0.000 0.248 436 D C -1.374 174.804 176.300 -0.204 0.000 1.271 436 D CA 0.609 54.536 54.000 -0.123 0.000 0.888 436 D CB 0.156 40.916 40.800 -0.067 0.000 1.337 436 D HN -0.185 8.058 8.370 -0.152 0.035 0.526 437 L N 3.267 124.288 121.223 -0.338 0.000 2.492 437 L HA 0.158 4.369 4.340 -0.214 0.000 0.259 437 L C -1.026 175.700 176.870 -0.240 0.000 1.229 437 L CA 0.594 55.189 54.840 -0.409 0.000 0.903 437 L CB 1.168 42.697 42.059 -0.885 0.000 1.114 437 L HN -0.300 7.735 8.230 -0.325 0.000 0.494 438 F N 3.171 123.020 119.950 -0.168 0.000 2.420 438 F HA 0.309 4.798 4.527 -0.064 0.000 0.342 438 F C -0.543 175.235 175.800 -0.038 0.000 1.113 438 F CA -0.783 57.171 58.000 -0.077 0.000 1.059 438 F CB 1.485 40.458 39.000 -0.045 0.000 1.128 438 F HN -0.016 8.347 8.300 0.106 0.000 0.475 439 E N 0.000 119.814 120.200 -0.643 0.000 2.725 439 E HA 0.000 4.245 4.350 -0.175 0.000 0.291 439 E CA 0.000 56.162 56.400 -0.397 0.000 0.976 439 E CB 0.000 29.539 29.700 -0.268 0.000 0.812 439 E HN 0.000 7.795 8.360 -0.942 0.000 0.440