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 1vfc_1_A DATA FIRST_RESID 438 DATA SEQUENCE EDSTTNITKK QKWTVEESEW VKAGVQKYGE GNWAAISKNY PFVNRTAVMI DATA SEQUENCE KDRWRTMKRL GMN 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 438 E HA 0.000 4.352 4.350 0.004 0.000 0.291 438 E C 0.000 176.602 176.600 0.004 0.000 1.382 438 E CA 0.000 56.403 56.400 0.004 0.000 0.976 438 E CB 0.000 29.703 29.700 0.004 0.000 0.812 439 D N 1.164 121.566 120.400 0.004 0.000 5.070 439 D HA -0.138 4.504 4.640 0.003 0.000 0.239 439 D C -1.844 174.458 176.300 0.004 0.000 1.194 439 D CA 0.944 54.946 54.000 0.003 0.000 1.284 439 D CB 0.469 41.271 40.800 0.003 0.000 0.729 439 D HN -0.105 8.267 8.370 0.004 0.000 0.365 440 S N 1.610 117.312 115.700 0.003 0.000 2.570 440 S HA 0.294 4.766 4.470 0.004 0.000 0.286 440 S C -0.559 174.043 174.600 0.003 0.000 1.099 440 S CA -0.663 57.540 58.200 0.004 0.000 0.913 440 S CB 2.629 65.831 63.200 0.004 0.000 1.085 440 S HN -0.074 8.238 8.310 0.003 0.000 0.480 441 T N 0.057 114.613 114.554 0.003 0.000 3.482 441 T HA 0.199 4.550 4.350 0.003 0.000 0.195 441 T C 0.535 175.237 174.700 0.003 0.000 0.940 441 T CA 0.135 62.237 62.100 0.003 0.000 1.044 441 T CB -0.076 68.793 68.868 0.003 0.000 1.209 441 T HN 0.287 8.529 8.240 0.004 0.000 0.318 442 T N -0.586 113.970 114.554 0.003 0.000 3.035 442 T HA -0.024 4.328 4.350 0.003 0.000 0.259 442 T C -0.424 174.278 174.700 0.004 0.000 1.078 442 T CA -0.259 61.843 62.100 0.003 0.000 1.132 442 T CB 0.279 69.149 68.868 0.003 0.000 0.900 442 T HN -0.359 7.883 8.240 0.003 0.000 0.480 443 N N 0.119 118.822 118.700 0.004 0.000 2.568 443 N HA -0.200 4.543 4.740 0.005 0.000 0.285 443 N C -1.389 174.124 175.510 0.005 0.000 1.602 443 N CA 0.620 53.672 53.050 0.005 0.000 1.043 443 N CB 0.152 38.641 38.487 0.004 0.000 0.920 443 N HN 0.126 8.509 8.380 0.004 0.000 0.467 444 I N -1.467 119.106 120.570 0.006 0.000 2.641 444 I HA 0.366 4.540 4.170 0.006 0.000 0.275 444 I C -0.900 175.222 176.117 0.009 0.000 1.129 444 I CA 0.054 61.358 61.300 0.007 0.000 1.094 444 I CB 0.385 38.388 38.000 0.006 0.000 1.232 444 I HN -0.022 8.192 8.210 0.006 0.000 0.503 445 T N 6.278 120.838 114.554 0.009 0.000 3.305 445 T HA 0.148 4.507 4.350 0.014 0.000 0.309 445 T C -0.604 174.104 174.700 0.012 0.000 0.889 445 T CA 0.389 62.496 62.100 0.012 0.000 1.386 445 T CB 0.370 69.245 68.868 0.012 0.000 0.929 445 T HN -0.237 8.008 8.240 0.008 0.000 0.538 446 K N 3.376 123.784 120.400 0.013 0.000 2.378 446 K HA 0.186 4.512 4.320 0.011 0.000 0.222 446 K C -0.856 175.754 176.600 0.016 0.000 1.178 446 K CA 0.338 56.632 56.287 0.012 0.000 0.827 446 K CB 0.823 33.329 32.500 0.009 0.000 1.412 446 K HN -0.138 8.121 8.250 0.014 0.000 0.443 447 K N -0.225 120.187 120.400 0.019 0.000 2.535 447 K HA 0.113 4.452 4.320 0.030 0.000 0.251 447 K C -1.305 175.317 176.600 0.036 0.000 0.942 447 K CA -0.018 56.285 56.287 0.027 0.000 0.798 447 K CB 0.638 33.150 32.500 0.020 0.000 1.267 447 K HN -0.214 8.047 8.250 0.018 0.000 0.434 448 Q N 3.315 123.148 119.800 0.056 0.000 2.607 448 Q HA 0.069 4.440 4.340 0.052 0.000 0.247 448 Q C -0.549 175.526 176.000 0.126 0.000 1.033 448 Q CA -0.381 55.465 55.803 0.071 0.000 0.769 448 Q CB 0.618 29.394 28.738 0.064 0.000 1.169 448 Q HN 0.171 8.478 8.270 0.062 0.000 0.508 449 K N 3.744 124.210 120.400 0.109 0.000 2.326 449 K HA -0.008 4.416 4.320 0.174 0.000 0.275 449 K C 0.163 176.906 176.600 0.239 0.000 1.018 449 K CA -0.211 56.167 56.287 0.152 0.000 0.962 449 K CB 0.578 33.123 32.500 0.075 0.000 0.953 449 K HN 0.178 8.470 8.250 0.071 0.000 0.475 450 W N 1.272 122.546 121.300 -0.042 0.000 2.042 450 W HA -0.113 4.512 4.660 -0.058 0.000 0.358 450 W C -0.120 176.347 176.519 -0.088 0.000 1.325 450 W CA -0.771 56.536 57.345 -0.064 0.000 1.311 450 W CB 0.269 29.690 29.460 -0.065 0.000 1.210 450 W HN -0.055 8.390 8.180 0.442 0.000 0.620 451 T N -1.727 112.854 114.554 0.045 0.000 2.937 451 T HA 0.124 4.465 4.350 -0.015 0.000 0.283 451 T C 0.670 175.312 174.700 -0.097 0.000 1.012 451 T CA -1.701 60.364 62.100 -0.059 0.000 0.997 451 T CB 1.592 70.372 68.868 -0.147 0.000 1.136 451 T HN -0.275 7.933 8.240 -0.052 0.000 0.551 452 V N -2.264 117.580 119.914 -0.117 0.000 2.970 452 V HA -0.143 3.928 4.120 -0.082 0.000 0.260 452 V C 1.270 177.204 176.094 -0.267 0.000 1.100 452 V CA 2.808 65.032 62.300 -0.127 0.000 1.122 452 V CB -0.125 31.652 31.823 -0.076 0.000 0.721 452 V HN 0.245 8.377 8.190 -0.097 0.000 0.483 453 E N 0.160 120.104 120.200 -0.428 0.000 2.051 453 E HA -0.236 3.775 4.350 -0.564 0.000 0.189 453 E C 1.957 177.519 176.600 -1.731 0.000 0.979 453 E CA 3.564 59.474 56.400 -0.816 0.000 0.803 453 E CB -0.143 29.186 29.700 -0.619 0.000 0.761 453 E HN 0.128 8.237 8.360 -0.346 0.043 0.451 454 E N -0.883 118.488 120.200 -1.382 0.000 2.110 454 E HA -0.234 2.971 4.350 -1.907 0.000 0.193 454 E C 2.543 178.895 176.600 -0.413 0.000 0.988 454 E CA 2.968 58.659 56.400 -1.182 0.000 0.804 454 E CB -0.360 28.861 29.700 -0.799 0.000 0.745 454 E HN 0.054 7.862 8.360 -0.919 0.000 0.458 455 S N -1.718 113.885 115.700 -0.161 0.000 2.447 455 S HA -0.208 4.427 4.470 0.275 0.000 0.233 455 S C 1.514 176.122 174.600 0.013 0.000 1.006 455 S CA 3.592 61.841 58.200 0.081 0.000 0.957 455 S CB -0.257 62.995 63.200 0.087 0.000 0.773 455 S HN -0.465 7.709 8.310 -0.228 0.000 0.507 456 E N 2.513 122.606 120.200 -0.178 0.000 2.112 456 E HA -0.159 4.218 4.350 0.046 0.000 0.190 456 E C 2.061 178.716 176.600 0.092 0.000 0.979 456 E CA 2.949 59.320 56.400 -0.047 0.000 0.814 456 E CB -0.208 29.446 29.700 -0.076 0.000 0.762 456 E HN -0.826 7.146 8.360 -0.404 0.146 0.460 457 W N -1.845 119.423 121.300 -0.055 0.000 2.388 457 W HA -0.148 4.330 4.660 -0.303 0.000 0.294 457 W C 2.715 179.059 176.519 -0.290 0.000 1.212 457 W CA 1.708 58.852 57.345 -0.335 0.000 1.271 457 W CB -0.441 28.712 29.460 -0.512 0.000 1.126 457 W HN -0.339 7.540 8.180 -0.500 0.000 0.535 458 V N -0.756 119.274 119.914 0.194 0.000 2.591 458 V HA -0.425 3.793 4.120 0.163 0.000 0.249 458 V C 1.867 178.006 176.094 0.075 0.000 1.053 458 V CA 3.913 66.319 62.300 0.178 0.000 1.068 458 V CB -0.746 31.245 31.823 0.282 0.000 0.689 458 V HN -0.555 7.743 8.190 0.205 0.015 0.462 459 K N 0.307 120.805 120.400 0.164 0.000 2.057 459 K HA -0.400 4.080 4.320 0.267 0.000 0.206 459 K C 2.227 178.915 176.600 0.146 0.000 1.050 459 K CA 3.671 60.083 56.287 0.208 0.000 0.935 459 K CB -0.171 32.473 32.500 0.239 0.000 0.715 459 K HN -0.559 7.714 8.250 0.181 0.085 0.439 460 A N -3.054 119.860 122.820 0.157 0.000 1.975 460 A HA 0.038 4.447 4.320 0.149 0.000 0.215 460 A C 2.139 179.839 177.584 0.193 0.000 1.170 460 A CA 2.194 54.339 52.037 0.179 0.000 0.656 460 A CB -0.553 18.598 19.000 0.252 0.000 0.821 460 A HN -0.416 7.832 8.150 0.164 0.000 0.449 461 G N -0.865 108.046 108.800 0.184 0.000 2.421 461 G HA2 -0.287 4.012 3.960 0.565 0.000 0.216 461 G HA3 -0.287 3.790 3.960 0.195 0.000 0.216 461 G C 1.253 176.272 174.900 0.198 0.000 1.171 461 G CA 2.133 47.408 45.100 0.291 0.000 0.775 461 G HN -0.294 7.981 8.290 0.110 0.081 0.543 462 V N 2.017 121.932 119.914 0.001 0.000 2.591 462 V HA -0.212 4.043 4.120 -0.131 -0.213 0.249 462 V C 1.893 177.970 176.094 -0.029 0.000 1.053 462 V CA 3.226 65.453 62.300 -0.121 0.000 1.068 462 V CB 0.094 31.673 31.823 -0.408 0.000 0.689 462 V HN -0.475 7.693 8.190 -0.037 0.000 0.462 463 Q N -0.724 119.092 119.800 0.026 0.000 2.297 463 Q HA -0.218 4.158 4.340 0.059 0.000 0.204 463 Q C 1.334 177.337 176.000 0.005 0.000 0.962 463 Q CA 2.758 58.590 55.803 0.049 0.000 0.879 463 Q CB -0.119 28.670 28.738 0.086 0.000 0.947 463 Q HN -0.581 7.633 8.270 0.038 0.079 0.462 464 K N -2.947 117.437 120.400 -0.027 0.000 2.286 464 K HA 0.002 4.243 4.320 -0.131 0.000 0.203 464 K C 1.512 177.963 176.600 -0.248 0.000 1.078 464 K CA 1.685 57.871 56.287 -0.169 0.000 0.957 464 K CB 1.787 34.120 32.500 -0.279 0.000 1.018 464 K HN -0.448 7.671 8.250 0.026 0.146 0.484 465 Y N -2.962 117.327 120.300 -0.018 0.000 2.301 465 Y HA -0.148 4.377 4.550 -0.042 0.000 0.295 465 Y C 0.495 176.329 175.900 -0.110 0.000 1.119 465 Y CA 1.447 59.512 58.100 -0.058 0.000 1.162 465 Y CB 1.093 39.516 38.460 -0.062 0.000 1.046 465 Y HN -0.051 8.169 8.280 0.076 0.106 0.538 466 G N -3.207 105.597 108.800 0.007 0.000 2.384 466 G HA2 -0.243 3.820 3.960 -0.073 0.000 0.668 466 G HA3 -0.243 3.664 3.960 -0.088 0.000 0.668 466 G C -1.979 172.747 174.900 -0.291 0.000 1.280 466 G CA -0.767 44.271 45.100 -0.103 0.000 0.992 466 G HN -0.895 7.336 8.290 0.038 0.082 0.512 467 E N 0.778 120.797 120.200 -0.302 0.000 2.313 467 E HA -0.007 3.832 4.350 -0.852 0.000 0.272 467 E C 0.812 177.040 176.600 -0.620 0.000 1.038 467 E CA -0.476 55.620 56.400 -0.506 0.000 0.863 467 E CB 0.721 30.339 29.700 -0.137 0.000 1.060 467 E HN 0.123 8.382 8.360 -0.168 0.000 0.402 468 G N 3.862 112.002 108.800 -1.101 0.000 2.241 468 G HA2 -0.371 3.245 3.960 -0.573 0.000 0.244 468 G HA3 -0.371 3.340 3.960 -0.414 0.000 0.244 468 G C -0.151 174.158 174.900 -0.984 0.000 0.998 468 G CA 0.150 44.763 45.100 -0.811 0.000 0.621 468 G HN 0.505 7.711 8.290 -1.807 0.000 0.519 469 N N 2.589 120.666 118.700 -1.038 0.000 3.301 469 N HA 0.233 4.698 4.740 -0.458 0.000 0.289 469 N C -0.368 174.793 175.510 -0.582 0.000 1.343 469 N CA -1.245 51.428 53.050 -0.628 0.000 1.136 469 N CB -0.565 37.699 38.487 -0.371 0.000 1.402 469 N HN -0.338 7.285 8.380 -1.107 0.093 0.516 470 W N 0.646 121.870 121.300 -0.128 0.000 2.576 470 W HA -0.186 4.361 4.660 -0.188 0.000 0.275 470 W C 1.059 177.463 176.519 -0.192 0.000 1.241 470 W CA 1.696 58.941 57.345 -0.166 0.000 1.328 470 W CB -0.276 29.103 29.460 -0.136 0.000 1.092 470 W HN -0.635 7.121 8.180 -0.632 0.045 0.586 471 A N 0.754 123.586 122.820 0.020 0.000 1.869 471 A HA -0.431 3.879 4.320 -0.017 0.000 0.218 471 A C 1.857 179.385 177.584 -0.093 0.000 1.203 471 A CA 3.262 55.277 52.037 -0.037 0.000 0.638 471 A CB -1.040 17.933 19.000 -0.045 0.000 0.831 471 A HN 0.286 8.437 8.150 0.002 0.000 0.450 472 A N -2.398 120.330 122.820 -0.154 0.000 1.902 472 A HA -0.225 4.001 4.320 -0.157 0.000 0.217 472 A C 2.175 179.645 177.584 -0.190 0.000 1.181 472 A CA 2.563 54.472 52.037 -0.213 0.000 0.623 472 A CB -0.856 17.931 19.000 -0.354 0.000 0.818 472 A HN -0.002 8.045 8.150 -0.172 0.000 0.443 473 I N -2.697 117.772 120.570 -0.168 0.000 2.127 473 I HA -0.615 3.661 4.170 0.176 0.000 0.241 473 I C 1.780 177.928 176.117 0.051 0.000 1.075 473 I CA 3.667 64.983 61.300 0.028 0.000 1.334 473 I CB -0.154 37.860 38.000 0.023 0.000 1.040 473 I HN -0.752 7.340 8.210 -0.196 0.000 0.405 474 S N -3.296 112.272 115.700 -0.220 0.000 2.555 474 S HA -0.221 3.891 4.470 -0.598 0.000 0.230 474 S C 0.865 175.438 174.600 -0.044 0.000 0.978 474 S CA 2.596 60.591 58.200 -0.341 0.000 0.934 474 S CB -0.267 62.684 63.200 -0.415 0.000 0.766 474 S HN 0.162 8.354 8.310 -0.195 0.000 0.533 475 K N -1.813 118.568 120.400 -0.032 0.000 2.361 475 K HA 0.022 4.334 4.320 -0.013 0.000 0.194 475 K C 0.365 176.952 176.600 -0.022 0.000 1.032 475 K CA 0.947 57.219 56.287 -0.025 0.000 1.048 475 K CB 0.616 33.084 32.500 -0.053 0.000 0.842 475 K HN -0.531 7.475 8.250 -0.055 0.212 0.526 476 N N -2.986 115.713 118.700 -0.002 0.000 2.193 476 N HA 0.007 4.690 4.740 -0.095 0.000 0.210 476 N C -0.740 174.665 175.510 -0.176 0.000 1.215 476 N CA 0.490 53.487 53.050 -0.088 0.000 0.901 476 N CB 2.633 41.043 38.487 -0.129 0.000 1.060 476 N HN -0.774 7.482 8.380 0.060 0.160 0.508 477 Y N 0.642 120.948 120.300 0.011 0.000 2.534 477 Y HA 0.371 4.769 4.550 -0.254 0.000 0.329 477 Y C -1.250 174.527 175.900 -0.206 0.000 1.154 477 Y CA -2.469 55.569 58.100 -0.103 0.000 1.192 477 Y CB 0.846 39.397 38.460 0.151 0.000 1.275 477 Y HN -0.321 8.142 8.280 0.305 0.000 0.491 478 P HA 0.008 4.282 4.420 -0.245 0.000 0.238 478 P C -1.768 175.275 177.300 -0.427 0.000 1.714 478 P CA 0.164 62.964 63.100 -0.501 0.000 0.908 478 P CB -1.671 29.626 31.700 -0.671 0.000 1.893 479 F N -1.444 118.419 119.950 -0.145 0.000 2.382 479 F HA -0.125 4.497 4.527 0.157 0.000 0.331 479 F C 0.561 176.364 175.800 0.005 0.000 1.121 479 F CA 0.497 58.511 58.000 0.024 0.000 1.183 479 F CB 1.016 40.046 39.000 0.049 0.000 1.207 479 F HN -0.196 8.166 8.300 0.261 0.095 0.555 480 V N 1.180 121.205 119.914 0.184 0.000 3.264 480 V HA 0.003 4.171 4.120 0.081 0.000 0.217 480 V C -0.274 175.869 176.094 0.081 0.000 1.236 480 V CA 0.382 62.737 62.300 0.093 0.000 1.287 480 V CB 0.987 32.836 31.823 0.044 0.000 1.241 480 V HN 0.485 8.795 8.190 0.199 0.000 0.518 481 N N 0.876 119.611 118.700 0.057 0.000 2.806 481 N HA 0.185 4.951 4.740 0.044 0.000 0.315 481 N C -1.292 174.239 175.510 0.035 0.000 1.738 481 N CA 0.129 53.201 53.050 0.037 0.000 0.993 481 N CB 0.455 38.950 38.487 0.012 0.000 1.324 481 N HN -0.035 8.367 8.380 0.038 0.000 0.493 482 R N -0.031 120.520 120.500 0.085 0.000 2.576 482 R HA 0.282 4.658 4.340 0.060 0.000 0.283 482 R C -0.804 175.515 176.300 0.032 0.000 1.493 482 R CA -0.814 55.334 56.100 0.081 0.000 1.170 482 R CB 0.736 31.135 30.300 0.165 0.000 1.189 482 R HN -0.164 8.127 8.270 0.122 0.053 0.542 483 T N 0.181 114.751 114.554 0.027 0.000 2.726 483 T HA 0.053 4.391 4.350 -0.020 0.000 0.294 483 T C 1.066 175.745 174.700 -0.034 0.000 1.013 483 T CA -1.165 60.933 62.100 -0.004 0.000 0.996 483 T CB 1.231 70.108 68.868 0.015 0.000 1.016 483 T HN -0.177 8.092 8.240 0.049 0.000 0.529 484 A N 0.082 122.887 122.820 -0.025 0.000 2.070 484 A HA -0.200 4.071 4.320 -0.081 0.000 0.220 484 A C 1.797 179.319 177.584 -0.103 0.000 1.159 484 A CA 2.720 54.740 52.037 -0.027 0.000 0.656 484 A CB -1.113 17.961 19.000 0.123 0.000 0.800 484 A HN 0.491 8.639 8.150 -0.003 0.000 0.453 485 V N -1.073 118.820 119.914 -0.035 0.000 2.453 485 V HA -0.360 3.740 4.120 -0.032 0.000 0.247 485 V C 1.871 177.936 176.094 -0.048 0.000 1.048 485 V CA 3.708 65.990 62.300 -0.031 0.000 1.049 485 V CB -0.294 31.534 31.823 0.007 0.000 0.672 485 V HN -0.019 8.132 8.190 -0.006 0.035 0.457 486 M N -1.080 118.523 119.600 0.005 0.000 2.156 486 M HA -0.301 4.222 4.480 0.071 0.000 0.264 486 M C 2.261 178.605 176.300 0.073 0.000 1.067 486 M CA 3.081 58.444 55.300 0.104 0.000 1.131 486 M CB -0.416 32.339 32.600 0.258 0.000 1.368 486 M HN -0.888 7.319 8.290 0.015 0.093 0.416 487 I N -1.505 119.051 120.570 -0.023 0.000 2.361 487 I HA -0.579 3.716 4.170 0.209 0.000 0.251 487 I C 1.776 177.502 176.117 -0.651 0.000 1.133 487 I CA 4.403 65.579 61.300 -0.207 0.000 1.413 487 I CB -0.664 37.090 38.000 -0.412 0.000 1.073 487 I HN -0.263 7.914 8.210 -0.054 0.000 0.424 488 K N -0.615 119.383 120.400 -0.670 0.000 2.228 488 K HA -0.248 3.643 4.320 -0.714 0.000 0.202 488 K C 1.887 178.373 176.600 -0.190 0.000 1.051 488 K CA 3.157 59.144 56.287 -0.501 0.000 0.960 488 K CB -0.389 31.965 32.500 -0.244 0.000 0.743 488 K HN -0.588 7.333 8.250 -0.511 0.022 0.458 489 D N -0.706 119.591 120.400 -0.172 0.000 2.234 489 D HA -0.154 4.436 4.640 -0.084 0.000 0.205 489 D C 2.233 178.421 176.300 -0.187 0.000 0.962 489 D CA 4.012 57.934 54.000 -0.129 0.000 0.855 489 D CB 0.123 40.861 40.800 -0.102 0.000 0.951 489 D HN -0.760 7.367 8.370 -0.183 0.133 0.500 490 R N 0.162 120.489 120.500 -0.288 0.000 2.057 490 R HA -0.192 3.887 4.340 -0.435 0.000 0.229 490 R C 1.693 177.897 176.300 -0.161 0.000 1.136 490 R CA 3.468 59.334 56.100 -0.391 0.000 0.952 490 R CB 0.174 30.021 30.300 -0.754 0.000 0.848 490 R HN -0.691 7.378 8.270 -0.298 0.023 0.430 491 W N -1.280 119.857 121.300 -0.272 0.000 2.342 491 W HA -0.264 4.336 4.660 -0.100 0.000 0.297 491 W C 1.576 178.048 176.519 -0.078 0.000 1.213 491 W CA 3.005 60.274 57.345 -0.126 0.000 1.251 491 W CB 0.169 29.604 29.460 -0.043 0.000 1.136 491 W HN -0.612 7.581 8.180 0.021 0.000 0.526 492 R N -2.085 118.442 120.500 0.045 0.000 2.066 492 R HA -0.359 3.988 4.340 0.013 0.000 0.232 492 R C 2.142 178.383 176.300 -0.099 0.000 1.131 492 R CA 3.542 59.635 56.100 -0.013 0.000 0.955 492 R CB -0.277 30.031 30.300 0.013 0.000 0.851 492 R HN -0.670 7.622 8.270 0.059 0.013 0.432 493 T N 1.485 115.963 114.554 -0.126 0.000 2.849 493 T HA -0.312 3.970 4.350 -0.112 0.000 0.270 493 T C 2.187 176.782 174.700 -0.174 0.000 1.066 493 T CA 4.460 66.474 62.100 -0.143 0.000 1.130 493 T CB -0.610 68.159 68.868 -0.164 0.000 0.864 493 T HN -0.368 7.797 8.240 -0.125 0.000 0.481 494 M N 2.241 121.697 119.600 -0.240 0.000 2.160 494 M HA -0.276 4.064 4.480 -0.233 0.000 0.264 494 M C 1.193 177.319 176.300 -0.290 0.000 1.073 494 M CA 3.919 59.042 55.300 -0.295 0.000 1.142 494 M CB 0.119 32.457 32.600 -0.438 0.000 1.358 494 M HN -0.363 7.647 8.290 -0.249 0.130 0.422 495 K N -2.420 117.785 120.400 -0.324 0.000 2.288 495 K HA -0.255 3.916 4.320 -0.247 0.000 0.201 495 K C 2.569 179.089 176.600 -0.135 0.000 1.048 495 K CA 2.437 58.580 56.287 -0.240 0.000 0.956 495 K CB -0.018 32.349 32.500 -0.222 0.000 0.746 495 K HN -0.292 7.738 8.250 -0.367 0.000 0.461 496 R N -1.720 118.709 120.500 -0.118 0.000 2.057 496 R HA -0.125 4.179 4.340 -0.060 0.000 0.229 496 R C 0.917 177.170 176.300 -0.077 0.000 1.136 496 R CA 1.752 57.806 56.100 -0.078 0.000 0.952 496 R CB 0.645 30.904 30.300 -0.068 0.000 0.848 496 R HN -0.102 7.955 8.270 -0.141 0.128 0.430 497 L N -1.728 119.440 121.223 -0.093 0.000 2.462 497 L HA 0.163 4.462 4.340 -0.069 0.000 0.255 497 L C -1.407 175.406 176.870 -0.095 0.000 1.076 497 L CA -0.601 54.191 54.840 -0.081 0.000 0.920 497 L CB 0.306 42.324 42.059 -0.070 0.000 1.214 497 L HN -0.696 7.468 8.230 -0.111 0.000 0.472 498 G N 1.670 110.412 108.800 -0.096 0.000 4.444 498 G HA2 -0.063 3.847 3.960 -0.083 0.000 0.158 498 G HA3 -0.063 3.824 3.960 -0.122 0.000 0.158 498 G C -0.104 174.734 174.900 -0.102 0.000 1.789 498 G CA 1.073 46.112 45.100 -0.102 0.000 0.886 498 G HN -0.296 7.941 8.290 -0.088 0.000 0.284 499 M N 0.369 119.889 119.600 -0.134 0.000 2.659 499 M HA -0.123 4.295 4.480 -0.102 0.000 0.243 499 M C -0.153 176.095 176.300 -0.086 0.000 1.111 499 M CA 0.872 56.098 55.300 -0.123 0.000 1.070 499 M CB 0.304 32.794 32.600 -0.183 0.000 1.525 499 M HN -0.225 7.966 8.290 -0.165 0.000 0.517 500 N N 0.000 118.653 118.700 -0.078 0.000 1.763 500 N HA 0.000 4.713 4.740 -0.045 0.000 0.220 500 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 500 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 500 N HN 0.000 8.249 8.380 -0.087 0.079 0.667