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 2jgw_1_A DATA FIRST_RESID 386 DATA SEQUENCE LRKcYFPYLE NGYNQNHGRK FVQGKSIDVA cHPGYALPKA QTTVTcMENG DATA SEQUENCE WSPTPRcIRV K 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 386 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 386 L C 0.000 176.856 176.870 -0.024 0.000 1.165 386 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 386 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 387 R N 2.033 122.512 120.500 -0.034 0.000 2.565 387 R HA 0.224 4.540 4.340 -0.039 0.000 0.286 387 R C -0.803 175.454 176.300 -0.071 0.000 1.256 387 R CA -0.817 55.254 56.100 -0.049 0.000 1.238 387 R CB -1.213 29.054 30.300 -0.056 0.000 1.153 387 R HN 0.002 8.251 8.270 -0.034 0.000 0.553 388 K N 1.754 122.123 120.400 -0.052 0.000 2.295 388 K HA -0.023 4.339 4.320 -0.061 -0.079 0.270 388 K C -0.000 176.546 176.600 -0.090 0.000 1.011 388 K CA 0.313 56.569 56.287 -0.051 0.000 0.953 388 K CB 0.889 33.385 32.500 -0.007 0.000 0.956 388 K HN -0.161 8.069 8.250 -0.034 0.000 0.477 389 c N 1.869 120.379 118.600 -0.150 0.000 2.293 389 c HA 0.285 4.707 4.570 -0.246 0.000 0.323 389 c C -1.354 172.821 174.090 0.141 0.000 1.240 389 c CA -0.512 55.622 56.329 -0.326 0.000 1.497 389 c CB -0.115 41.659 42.510 -1.227 0.000 2.171 389 c HN 0.826 8.889 8.230 -0.099 0.108 0.465 390 Y N 7.313 127.735 120.300 0.203 0.000 2.359 390 Y HA 0.111 5.026 4.550 0.397 -0.127 0.334 390 Y C -1.131 175.229 175.900 0.767 0.000 1.058 390 Y CA -1.682 56.661 58.100 0.406 0.000 1.244 390 Y CB 0.819 39.413 38.460 0.222 0.000 1.187 390 Y HN 0.691 9.158 8.280 0.311 0.000 0.510 391 F N 10.162 130.140 119.950 0.047 0.000 2.471 391 F HA 0.280 4.834 4.527 0.045 0.000 0.365 391 F C -2.067 173.381 175.800 -0.586 0.000 1.095 391 F CA -1.823 56.114 58.000 -0.105 0.000 1.174 391 F CB 0.767 39.792 39.000 0.042 0.000 1.105 391 F HN 0.846 9.365 8.300 0.365 0.000 0.535 392 P HA 0.011 4.429 4.420 -0.004 0.000 0.307 392 P C -2.025 175.299 177.300 0.040 0.000 1.306 392 P CA -0.877 62.113 63.100 -0.183 0.000 0.742 392 P CB 1.014 32.638 31.700 -0.127 0.000 1.349 393 Y N -2.149 118.168 120.300 0.029 0.000 2.345 393 Y HA 0.090 4.787 4.550 -0.021 -0.159 0.331 393 Y C -1.073 174.746 175.900 -0.136 0.000 0.959 393 Y CA -1.460 56.624 58.100 -0.028 0.000 1.204 393 Y CB 1.212 39.668 38.460 -0.006 0.000 1.135 393 Y HN -0.203 8.218 8.280 0.235 0.000 0.477 394 L N 7.307 128.110 121.223 -0.700 0.000 2.305 394 L HA 0.162 4.222 4.340 -0.466 0.000 0.281 394 L C 1.416 177.661 176.870 -1.042 0.000 1.085 394 L CA -0.810 53.627 54.840 -0.672 0.000 0.813 394 L CB 0.322 42.087 42.059 -0.490 0.000 1.157 394 L HN 0.882 9.242 8.230 -0.576 -0.476 0.436 395 E N 5.431 125.228 120.200 -0.670 0.000 2.031 395 E HA -0.329 3.749 4.350 -0.454 0.000 0.193 395 E C 0.781 177.040 176.600 -0.568 0.000 0.994 395 E CA 3.201 59.300 56.400 -0.501 0.000 0.800 395 E CB 0.013 29.576 29.700 -0.228 0.000 0.752 395 E HN 0.500 8.588 8.360 -0.453 0.000 0.447 396 N N -3.371 114.917 118.700 -0.687 0.000 2.401 396 N HA 0.179 4.360 4.740 -0.932 0.000 0.264 396 N C -1.432 173.268 175.510 -1.349 0.000 1.238 396 N CA -0.687 51.764 53.050 -0.997 0.000 0.889 396 N CB 0.517 38.429 38.487 -0.958 0.000 1.196 396 N HN 0.103 8.104 8.380 -0.631 0.000 0.511 397 G N -1.911 106.299 108.800 -0.985 0.000 2.735 397 G HA2 0.523 4.168 3.960 -0.526 0.000 0.301 397 G HA3 0.523 3.967 3.960 -0.860 0.000 0.301 397 G C -1.592 172.914 174.900 -0.656 0.000 1.279 397 G CA -0.879 43.755 45.100 -0.778 0.000 1.019 397 G HN -0.872 6.839 8.290 -0.848 0.070 0.497 398 Y N -1.185 119.014 120.300 -0.169 0.000 2.676 398 Y HA 0.038 4.550 4.550 -0.063 0.000 0.338 398 Y C -0.218 175.659 175.900 -0.039 0.000 1.057 398 Y CA -1.230 56.829 58.100 -0.068 0.000 1.314 398 Y CB -1.173 37.282 38.460 -0.007 0.000 1.164 398 Y HN 0.455 8.543 8.280 -0.124 0.117 0.509 399 N N 5.921 124.668 118.700 0.080 0.000 2.819 399 N HA -0.016 4.906 4.740 0.303 0.000 0.284 399 N C 0.702 176.265 175.510 0.089 0.000 1.196 399 N CA 0.615 53.772 53.050 0.179 0.000 1.114 399 N CB -0.819 37.800 38.487 0.219 0.000 1.437 399 N HN 0.427 8.799 8.380 -0.014 0.000 0.518 400 Q N 2.344 122.135 119.800 -0.016 0.000 2.077 400 Q HA -0.341 3.999 4.340 -0.000 0.000 0.206 400 Q C 0.179 176.097 176.000 -0.138 0.000 0.989 400 Q CA 3.189 58.950 55.803 -0.071 0.000 0.853 400 Q CB 0.028 28.701 28.738 -0.109 0.000 0.907 400 Q HN -0.076 8.159 8.270 0.010 0.040 0.418 401 N N -4.580 113.874 118.700 -0.411 0.000 2.453 401 N HA 0.147 4.806 4.740 -0.134 0.000 0.270 401 N C -1.767 173.559 175.510 -0.306 0.000 1.195 401 N CA -1.322 51.510 53.050 -0.364 0.000 0.902 401 N CB -0.807 37.469 38.487 -0.351 0.000 1.186 401 N HN -0.222 7.730 8.380 -0.713 0.000 0.510 402 H N 1.668 120.681 119.070 -0.095 0.000 3.034 402 H HA -0.471 4.379 4.556 0.490 0.000 0.324 402 H C 0.935 176.357 175.328 0.156 0.000 1.015 402 H CA 2.440 58.611 56.048 0.204 0.000 1.429 402 H CB 0.444 30.356 29.762 0.249 0.000 1.429 402 H HN -0.802 7.377 8.280 0.103 0.162 0.585 403 G N 6.438 115.068 108.800 -0.283 0.000 2.160 403 G HA2 -0.464 3.336 3.960 -0.267 0.000 0.244 403 G HA3 -0.464 3.574 3.960 0.130 0.000 0.244 403 G C -1.457 173.495 174.900 0.087 0.000 1.022 403 G CA 0.287 45.305 45.100 -0.137 0.000 0.741 403 G HN 0.122 8.321 8.290 -0.151 0.000 0.508 404 R N -1.010 119.522 120.500 0.053 0.000 2.670 404 R HA 0.238 4.567 4.340 -0.018 0.000 0.289 404 R C -1.224 175.095 176.300 0.032 0.000 0.965 404 R CA -1.796 54.289 56.100 -0.024 0.000 0.899 404 R CB 2.894 33.080 30.300 -0.190 0.000 1.173 404 R HN -0.699 7.577 8.270 0.044 0.021 0.456 405 K N 2.781 123.139 120.400 -0.070 0.000 2.183 405 K HA 0.328 4.975 4.320 0.303 -0.145 0.274 405 K C -0.744 175.716 176.600 -0.233 0.000 1.009 405 K CA -0.352 55.963 56.287 0.046 0.000 0.888 405 K CB 1.135 33.685 32.500 0.083 0.000 1.078 405 K HN 0.320 8.494 8.250 -0.127 0.000 0.459 406 F N 4.104 124.154 119.950 0.167 0.000 2.495 406 F HA 0.150 4.739 4.527 0.103 0.000 0.327 406 F C -0.821 174.966 175.800 -0.021 0.000 1.103 406 F CA -1.128 56.934 58.000 0.103 0.000 0.949 406 F CB 2.722 41.862 39.000 0.234 0.000 1.142 406 F HN 0.976 9.411 8.300 0.422 0.118 0.457 407 V N 2.551 122.555 119.914 0.150 0.000 2.686 407 V HA -0.029 4.103 4.120 0.019 0.000 0.295 407 V C -0.865 175.246 176.094 0.028 0.000 1.055 407 V CA -0.615 61.718 62.300 0.055 0.000 1.050 407 V CB 2.232 34.082 31.823 0.045 0.000 0.984 407 V HN 0.515 8.809 8.190 0.173 0.000 0.482 408 Q N 6.988 126.772 119.800 -0.028 0.000 2.339 408 Q HA -0.497 3.909 4.340 -0.099 -0.126 0.308 408 Q C 0.243 176.237 176.000 -0.009 0.000 1.097 408 Q CA 1.756 57.529 55.803 -0.050 0.000 1.007 408 Q CB -0.360 28.348 28.738 -0.051 0.000 1.051 408 Q HN 0.395 8.646 8.270 -0.032 0.000 0.381 409 G N 5.326 114.124 108.800 -0.003 0.000 2.296 409 G HA2 -0.331 3.643 3.960 0.024 0.000 0.188 409 G HA3 -0.331 3.639 3.960 0.017 0.000 0.188 409 G C -0.879 174.050 174.900 0.049 0.000 1.000 409 G CA -0.401 44.712 45.100 0.022 0.000 0.672 409 G HN 0.572 8.847 8.290 -0.026 0.000 0.483 410 K N 0.603 121.049 120.400 0.075 0.000 2.106 410 K HA 0.335 4.711 4.320 0.093 0.000 0.246 410 K C -1.290 175.371 176.600 0.101 0.000 0.987 410 K CA -1.292 55.063 56.287 0.113 0.000 0.904 410 K CB 2.545 35.180 32.500 0.225 0.000 1.071 410 K HN -0.254 8.035 8.250 0.065 0.000 0.453 411 S N 0.411 116.147 115.700 0.059 0.000 2.667 411 S HA 0.501 5.155 4.470 0.133 -0.105 0.292 411 S C -1.380 173.162 174.600 -0.096 0.000 1.126 411 S CA -1.959 56.264 58.200 0.039 0.000 0.881 411 S CB 1.974 65.197 63.200 0.037 0.000 1.132 411 S HN 0.036 8.379 8.310 0.054 0.000 0.492 412 I N 0.950 121.449 120.570 -0.119 0.000 2.739 412 I HA 0.174 4.250 4.170 -0.157 0.000 0.288 412 I C -2.511 173.525 176.117 -0.136 0.000 1.582 412 I CA -0.579 60.597 61.300 -0.207 0.000 1.035 412 I CB 3.698 41.416 38.000 -0.470 0.000 1.432 412 I HN 0.071 8.252 8.210 -0.047 0.000 0.444 413 D N 6.594 126.934 120.400 -0.099 0.000 2.304 413 D HA 0.148 4.852 4.640 -0.048 -0.092 0.247 413 D C -1.139 175.136 176.300 -0.042 0.000 1.089 413 D CA -0.602 53.363 54.000 -0.058 0.000 0.910 413 D CB 1.189 41.967 40.800 -0.038 0.000 1.199 413 D HN -0.025 8.284 8.370 -0.102 0.000 0.426 414 V N 1.066 120.971 119.914 -0.015 0.000 2.378 414 V HA 0.101 4.256 4.120 0.058 0.000 0.288 414 V C -1.735 174.379 176.094 0.034 0.000 1.016 414 V CA -0.661 61.652 62.300 0.022 0.000 0.840 414 V CB 1.743 33.558 31.823 -0.014 0.000 0.994 414 V HN 0.403 8.465 8.190 -0.023 0.114 0.431 415 A N 6.001 128.871 122.820 0.083 0.000 2.306 415 A HA 0.396 4.781 4.320 0.107 0.000 0.330 415 A C -1.898 175.801 177.584 0.192 0.000 1.146 415 A CA -1.255 50.872 52.037 0.151 0.000 0.827 415 A CB 2.307 21.410 19.000 0.172 0.000 1.178 415 A HN 0.353 8.559 8.150 0.094 0.000 0.490 416 c N -0.320 118.390 118.600 0.184 0.000 3.161 416 c HA 0.178 4.687 4.570 -0.232 -0.078 0.330 416 c C -0.894 173.244 174.090 0.081 0.000 1.396 416 c CA -0.945 55.372 56.329 -0.021 0.000 1.536 416 c CB 2.217 44.704 42.510 -0.039 0.000 1.978 416 c HN 0.456 8.809 8.230 0.204 0.000 0.454 417 H N 0.781 119.682 119.070 -0.281 0.000 2.745 417 H HA 0.070 4.580 4.556 -0.078 0.000 0.373 417 H C -1.440 174.024 175.328 0.226 0.000 1.226 417 H CA -1.608 54.380 56.048 -0.101 0.000 1.435 417 H CB 0.140 29.761 29.762 -0.234 0.000 1.461 417 H HN 0.015 7.989 8.280 -0.510 0.000 0.616 418 P HA -0.290 4.236 4.420 0.178 0.000 0.260 418 P C -0.307 177.098 177.300 0.176 0.000 1.207 418 P CA 1.525 64.749 63.100 0.205 0.000 0.780 418 P CB -0.640 31.131 31.700 0.120 0.000 0.789 419 G N 2.023 110.879 108.800 0.093 0.000 2.229 419 G HA2 -0.260 3.566 3.960 -0.222 0.000 0.189 419 G HA3 -0.260 3.644 3.960 -0.093 0.000 0.189 419 G C -1.710 173.030 174.900 -0.267 0.000 1.000 419 G CA -0.125 44.904 45.100 -0.120 0.000 0.663 419 G HN 0.105 8.467 8.290 0.119 0.000 0.493 420 Y N 0.166 120.469 120.300 0.006 0.000 2.509 420 Y HA 0.337 5.063 4.550 -0.025 -0.190 0.341 420 Y C -2.114 173.777 175.900 -0.016 0.000 1.038 420 Y CA -1.847 56.241 58.100 -0.021 0.000 1.089 420 Y CB 2.625 41.052 38.460 -0.056 0.000 1.241 420 Y HN -0.460 7.969 8.280 0.336 0.053 0.468 421 A N -2.056 120.837 122.820 0.121 0.000 2.608 421 A HA 0.355 4.714 4.320 0.066 0.000 0.292 421 A C -2.589 175.012 177.584 0.028 0.000 1.066 421 A CA -1.107 50.966 52.037 0.060 0.000 0.676 421 A CB 3.309 22.331 19.000 0.036 0.000 1.277 421 A HN 0.905 9.009 8.150 0.119 0.118 0.413 422 L N 0.755 121.983 121.223 0.007 0.000 2.483 422 L HA 0.105 4.595 4.340 -0.024 -0.165 0.276 422 L C -1.387 175.479 176.870 -0.006 0.000 1.213 422 L CA -1.172 53.660 54.840 -0.013 0.000 0.843 422 L CB 0.050 42.094 42.059 -0.024 0.000 1.107 422 L HN 0.275 8.511 8.230 0.010 0.000 0.487 423 P HA -0.064 4.354 4.420 -0.004 0.000 0.265 423 P C -0.158 177.141 177.300 -0.002 0.000 1.187 423 P CA 0.635 63.732 63.100 -0.006 0.000 0.766 423 P CB 0.350 32.046 31.700 -0.006 0.000 0.820 424 K N -1.661 118.738 120.400 -0.001 0.000 3.160 424 K HA -0.422 3.898 4.320 -0.000 0.000 0.280 424 K C -0.943 175.657 176.600 0.001 0.000 1.154 424 K CA 0.784 57.071 56.287 0.000 0.000 0.822 424 K CB -1.537 30.964 32.500 0.003 0.000 1.239 424 K HN 0.506 8.755 8.250 -0.002 0.000 0.489 425 A N -5.811 117.009 122.820 0.000 0.000 2.822 425 A HA -0.371 3.950 4.320 0.003 0.000 0.287 425 A C -0.640 176.946 177.584 0.003 0.000 1.479 425 A CA 1.061 53.099 52.037 0.002 0.000 0.779 425 A CB -1.673 17.328 19.000 0.001 0.000 1.022 425 A HN -0.154 7.954 8.150 -0.001 0.041 0.532 426 Q N -2.379 117.422 119.800 0.001 0.000 2.312 426 Q HA 0.016 4.358 4.340 0.003 0.000 0.236 426 Q C 0.418 176.418 176.000 -0.001 0.000 0.965 426 Q CA -0.412 55.391 55.803 0.000 0.000 0.894 426 Q CB 1.368 30.106 28.738 -0.001 0.000 1.225 426 Q HN -0.708 7.542 8.270 -0.000 0.020 0.478 427 T N -5.338 109.214 114.554 -0.002 0.000 2.975 427 T HA 0.157 4.508 4.350 0.001 0.000 0.261 427 T C -0.653 174.040 174.700 -0.012 0.000 0.984 427 T CA -0.205 61.893 62.100 -0.002 0.000 0.911 427 T CB 1.692 70.560 68.868 0.001 0.000 1.127 427 T HN 0.172 8.411 8.240 -0.001 0.000 0.514 428 T N 0.305 114.851 114.554 -0.013 0.000 2.906 428 T HA 0.363 4.792 4.350 -0.035 -0.100 0.295 428 T C -2.184 172.505 174.700 -0.018 0.000 1.075 428 T CA -1.310 60.778 62.100 -0.021 0.000 1.005 428 T CB 3.098 71.961 68.868 -0.008 0.000 1.136 428 T HN -0.893 7.342 8.240 -0.007 0.000 0.498 429 V N 1.714 121.610 119.914 -0.030 0.000 2.888 429 V HA 0.365 4.524 4.120 0.065 0.000 0.309 429 V C -2.726 173.472 176.094 0.174 0.000 1.114 429 V CA -1.810 60.502 62.300 0.020 0.000 0.940 429 V CB 4.077 35.821 31.823 -0.132 0.000 1.021 429 V HN 1.056 9.093 8.190 -0.057 0.120 0.426 430 T N 6.091 120.864 114.554 0.365 0.000 2.864 430 T HA 0.294 5.084 4.350 0.658 -0.045 0.299 430 T C -2.188 172.704 174.700 0.320 0.000 1.166 430 T CA -1.838 60.520 62.100 0.429 0.000 1.007 430 T CB 2.237 71.210 68.868 0.176 0.000 1.219 430 T HN -0.031 8.387 8.240 0.298 0.000 0.506 431 c N 7.720 126.320 118.600 -0.001 0.000 2.262 431 c HA 0.435 4.849 4.570 -0.388 -0.077 0.413 431 c C 1.300 175.329 174.090 -0.101 0.000 1.019 431 c CA -1.688 54.471 56.329 -0.284 0.000 1.320 431 c CB -2.288 39.944 42.510 -0.463 0.000 1.657 431 c HN 0.391 8.659 8.230 0.064 0.000 0.510 432 M N 6.527 126.103 119.600 -0.041 0.000 2.156 432 M HA -0.163 4.317 4.480 -0.001 0.000 0.264 432 M C -0.322 175.960 176.300 -0.030 0.000 1.067 432 M CA 3.339 58.632 55.300 -0.013 0.000 1.131 432 M CB 0.715 33.322 32.600 0.012 0.000 1.368 432 M HN 0.063 8.340 8.290 -0.023 0.000 0.416 433 E N -3.475 116.696 120.200 -0.049 0.000 2.324 433 E HA -0.087 4.234 4.350 -0.047 0.000 0.279 433 E C -0.701 175.865 176.600 -0.056 0.000 1.081 433 E CA 0.998 57.371 56.400 -0.045 0.000 2.045 433 E CB 1.099 30.785 29.700 -0.023 0.000 2.820 433 E HN -0.631 7.692 8.360 -0.063 0.000 1.085 434 N N 0.213 118.887 118.700 -0.042 0.000 2.494 434 N HA -0.058 4.659 4.740 -0.037 0.000 0.182 434 N C -0.112 175.359 175.510 -0.064 0.000 1.076 434 N CA 0.706 53.732 53.050 -0.039 0.000 0.908 434 N CB 0.522 39.000 38.487 -0.015 0.000 0.967 434 N HN 0.104 8.467 8.380 -0.029 0.000 0.449 435 G N -1.835 106.902 108.800 -0.105 0.000 2.356 435 G HA2 -0.070 3.813 3.960 -0.127 0.000 0.266 435 G HA3 -0.070 3.688 3.960 -0.335 0.000 0.266 435 G C -2.069 172.727 174.900 -0.172 0.000 1.312 435 G CA -0.639 44.340 45.100 -0.201 0.000 0.922 435 G HN -0.682 7.572 8.290 -0.091 -0.018 0.480 436 W N 0.558 121.865 121.300 0.012 0.000 2.692 436 W HA 0.074 4.870 4.660 -0.007 -0.141 0.339 436 W C 1.564 178.074 176.519 -0.016 0.000 1.415 436 W CA -0.111 57.227 57.345 -0.012 0.000 1.389 436 W CB -0.957 28.475 29.460 -0.047 0.000 1.492 436 W HN 0.136 8.174 8.180 -0.237 0.000 0.545 437 S N 5.573 121.398 115.700 0.209 0.000 2.345 437 S HA -0.168 4.353 4.470 0.085 0.000 0.220 437 S C 0.468 175.125 174.600 0.095 0.000 1.031 437 S CA 3.477 61.744 58.200 0.112 0.000 0.996 437 S CB -1.571 61.675 63.200 0.078 0.000 0.882 437 S HN 0.813 9.166 8.310 0.242 0.102 0.445 438 P HA -0.024 4.418 4.420 0.037 0.000 0.222 438 P C -0.749 176.573 177.300 0.037 0.000 1.147 438 P CA 0.586 63.715 63.100 0.050 0.000 0.790 438 P CB -0.047 31.672 31.700 0.032 0.000 0.780 439 T N -3.315 111.282 114.554 0.072 0.000 0.709 439 T HA -0.257 4.223 4.350 0.108 -0.065 0.756 439 T C -2.197 172.458 174.700 -0.075 0.000 0.989 439 T CA 0.862 62.985 62.100 0.038 0.000 3.990 439 T CB -0.049 68.837 68.868 0.030 0.000 2.255 439 T HN -0.132 8.030 8.240 0.139 0.161 0.391 440 P HA 0.018 4.278 4.420 -0.266 0.000 0.252 440 P C -1.551 175.585 177.300 -0.273 0.000 1.727 440 P CA -0.214 62.680 63.100 -0.343 0.000 1.134 440 P CB -0.133 31.120 31.700 -0.744 0.000 1.876 441 R N 1.700 122.099 120.500 -0.168 0.000 2.625 441 R HA 0.259 4.492 4.340 -0.179 0.000 0.286 441 R C -1.198 175.046 176.300 -0.093 0.000 1.406 441 R CA -1.520 54.498 56.100 -0.136 0.000 1.052 441 R CB 2.306 32.553 30.300 -0.087 0.000 1.203 441 R HN -0.272 7.891 8.270 -0.131 0.029 0.502 442 c N 1.109 119.643 118.600 -0.109 0.000 2.485 442 c HA 0.121 4.799 4.570 -0.020 -0.120 0.408 442 c C 0.360 174.479 174.090 0.049 0.000 1.034 442 c CA -2.485 53.820 56.329 -0.040 0.000 1.267 442 c CB -2.877 39.593 42.510 -0.067 0.000 1.703 442 c HN 0.530 8.659 8.230 -0.168 0.000 0.530 443 I N 0.940 121.540 120.570 0.050 0.000 2.754 443 I HA 0.042 4.284 4.170 0.120 0.000 0.285 443 I C -0.031 176.149 176.117 0.103 0.000 1.166 443 I CA -0.388 60.963 61.300 0.085 0.000 1.417 443 I CB 0.989 39.004 38.000 0.025 0.000 1.382 443 I HN -0.296 7.887 8.210 0.013 0.034 0.588 444 R N 5.420 125.952 120.500 0.053 0.000 2.399 444 R HA -0.174 4.036 4.340 -0.415 -0.119 0.324 444 R C -0.483 175.717 176.300 -0.166 0.000 1.030 444 R CA 0.996 56.938 56.100 -0.264 0.000 0.984 444 R CB -0.073 29.936 30.300 -0.486 0.000 0.961 444 R HN 0.472 8.797 8.270 0.093 0.000 0.433 445 V N 7.031 126.860 119.914 -0.141 0.000 2.871 445 V HA -0.156 3.930 4.120 -0.057 0.000 0.256 445 V C -0.440 175.597 176.094 -0.096 0.000 1.082 445 V CA 0.804 63.056 62.300 -0.081 0.000 1.105 445 V CB 0.798 32.595 31.823 -0.043 0.000 0.713 445 V HN 0.678 8.675 8.190 -0.161 0.096 0.473 446 K N 0.000 120.311 120.400 -0.148 0.000 2.780 446 K HA 0.000 4.269 4.320 -0.086 0.000 0.191 446 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 446 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 446 K HN 0.000 8.088 8.250 -0.218 0.031 0.543