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 2kwh_1_A DATA FIRST_RESID 391 DATA SEQUENCE GSETQAGIKE EIRRQEFLLN SLHRDLQGGI KDLSKEERLW EVQRILTALK DATA SEQUENCE RKLREA 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 391 G HA2 0.000 nan 3.960 nan 0.000 0.244 391 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 391 G C 0.000 174.895 174.900 -0.008 0.000 0.946 391 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 392 S N 3.455 119.150 115.700 -0.009 0.000 2.411 392 S HA 0.050 4.515 4.470 -0.007 0.000 0.304 392 S C -0.590 174.005 174.600 -0.009 0.000 1.098 392 S CA -0.451 57.744 58.200 -0.008 0.000 1.068 392 S CB 0.781 63.976 63.200 -0.009 0.000 1.032 392 S HN 0.077 8.381 8.310 -0.010 0.000 0.511 393 E N 6.744 126.939 120.200 -0.008 0.000 1.856 393 E HA -0.032 4.313 4.350 -0.008 0.000 0.263 393 E C -0.733 175.863 176.600 -0.007 0.000 1.137 393 E CA -0.427 55.968 56.400 -0.007 0.000 1.007 393 E CB -0.612 29.084 29.700 -0.006 0.000 1.117 393 E HN 0.466 8.821 8.360 -0.007 0.000 0.438 394 T N 1.941 116.491 114.554 -0.007 0.000 2.963 394 T HA 0.316 4.663 4.350 -0.005 0.000 0.328 394 T C 0.016 174.712 174.700 -0.007 0.000 1.048 394 T CA -1.748 60.348 62.100 -0.006 0.000 1.033 394 T CB 1.462 70.326 68.868 -0.006 0.000 1.010 394 T HN -0.291 7.915 8.240 -0.009 0.028 0.469 395 Q N 7.894 127.691 119.800 -0.006 0.000 2.172 395 Q HA -0.312 4.024 4.340 -0.007 0.000 0.200 395 Q C 0.685 176.682 176.000 -0.004 0.000 0.964 395 Q CA 3.146 58.946 55.803 -0.005 0.000 0.855 395 Q CB -0.201 28.535 28.738 -0.004 0.000 0.918 395 Q HN 0.563 8.830 8.270 -0.005 0.000 0.444 396 A N -1.523 121.296 122.820 -0.003 0.000 2.121 396 A HA -0.136 4.184 4.320 0.000 0.000 0.218 396 A C 1.720 179.303 177.584 -0.002 0.000 1.154 396 A CA 2.051 54.088 52.037 -0.001 0.000 0.679 396 A CB -1.429 17.570 19.000 -0.001 0.000 0.795 396 A HN 0.197 8.335 8.150 -0.003 0.011 0.458 397 G N -0.117 108.680 108.800 -0.004 0.000 2.433 397 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.216 397 G HA3 -0.201 3.815 3.960 -0.007 -0.060 0.216 397 G C 1.271 176.168 174.900 -0.005 0.000 1.186 397 G CA 1.840 46.936 45.100 -0.005 0.000 0.779 397 G HN 0.125 8.300 8.290 -0.005 0.112 0.543 398 I N 1.196 121.762 120.570 -0.006 0.000 2.493 398 I HA -0.239 3.926 4.170 -0.008 0.000 0.254 398 I C 0.912 177.029 176.117 -0.000 0.000 1.160 398 I CA 1.855 63.151 61.300 -0.006 0.000 1.445 398 I CB -0.413 37.580 38.000 -0.011 0.000 1.086 398 I HN -0.769 7.437 8.210 -0.007 0.000 0.433 399 K N -0.254 120.147 120.400 0.002 0.000 2.002 399 K HA -0.378 3.947 4.320 0.008 0.000 0.209 399 K C 2.513 179.120 176.600 0.012 0.000 1.048 399 K CA 3.073 59.364 56.287 0.007 0.000 0.930 399 K CB -0.921 31.582 32.500 0.006 0.000 0.714 399 K HN -0.489 7.656 8.250 -0.000 0.104 0.438 400 E N -0.585 119.620 120.200 0.008 0.000 2.072 400 E HA -0.322 4.037 4.350 0.014 0.000 0.191 400 E C 2.328 178.935 176.600 0.011 0.000 0.985 400 E CA 3.096 59.502 56.400 0.009 0.000 0.801 400 E CB -0.034 29.667 29.700 0.002 0.000 0.750 400 E HN -0.339 8.024 8.360 0.004 0.000 0.452 401 E N -0.366 119.837 120.200 0.005 0.000 2.038 401 E HA -0.300 4.051 4.350 0.002 0.000 0.195 401 E C 2.513 179.123 176.600 0.016 0.000 1.000 401 E CA 2.742 59.145 56.400 0.005 0.000 0.803 401 E CB -0.192 29.506 29.700 -0.003 0.000 0.750 401 E HN -0.340 8.022 8.360 0.002 0.000 0.448 402 I N -0.624 119.956 120.570 0.017 0.000 2.454 402 I HA -0.391 3.792 4.170 0.021 0.000 0.254 402 I C 1.344 177.491 176.117 0.051 0.000 1.156 402 I CA 3.083 64.397 61.300 0.024 0.000 1.433 402 I CB -0.214 37.794 38.000 0.014 0.000 1.082 402 I HN 0.722 8.811 8.210 0.011 0.128 0.432 403 R N -0.543 119.992 120.500 0.058 0.000 2.073 403 R HA -0.377 4.028 4.340 0.108 0.000 0.234 403 R C 2.597 178.989 176.300 0.154 0.000 1.134 403 R CA 4.078 60.239 56.100 0.101 0.000 0.952 403 R CB -0.445 29.906 30.300 0.085 0.000 0.850 403 R HN -0.477 7.708 8.270 0.041 0.110 0.433 404 R N -1.198 119.353 120.500 0.085 0.000 2.075 404 R HA -0.300 4.068 4.340 0.045 0.000 0.232 404 R C 2.576 178.941 176.300 0.108 0.000 1.126 404 R CA 3.339 59.476 56.100 0.062 0.000 0.963 404 R CB -0.284 30.013 30.300 -0.005 0.000 0.858 404 R HN -0.550 7.679 8.270 0.051 0.071 0.435 405 Q N -0.682 119.163 119.800 0.074 0.000 1.993 405 Q HA -0.337 4.037 4.340 0.056 0.000 0.202 405 Q C 2.780 178.833 176.000 0.087 0.000 0.984 405 Q CA 3.400 59.240 55.803 0.062 0.000 0.837 405 Q CB -0.112 28.642 28.738 0.027 0.000 0.902 405 Q HN 0.647 8.832 8.270 0.053 0.117 0.423 406 E N -1.288 118.963 120.200 0.085 0.000 2.204 406 E HA -0.281 4.095 4.350 0.045 0.000 0.195 406 E C 2.298 178.955 176.600 0.096 0.000 0.990 406 E CA 2.549 58.990 56.400 0.068 0.000 0.821 406 E CB -0.575 29.150 29.700 0.042 0.000 0.750 406 E HN 0.195 8.474 8.360 0.077 0.128 0.477 407 F N 1.169 121.127 119.950 0.013 0.000 2.051 407 F HA -0.327 4.212 4.527 0.019 0.000 0.296 407 F C 1.750 177.563 175.800 0.023 0.000 1.122 407 F CA 3.891 61.901 58.000 0.017 0.000 1.201 407 F CB 0.061 39.068 39.000 0.012 0.000 0.978 407 F HN -0.584 7.772 8.300 0.277 0.111 0.472 408 L N -3.689 117.730 121.223 0.326 0.000 2.217 408 L HA -0.164 4.327 4.340 0.253 0.000 0.211 408 L C 1.551 178.500 176.870 0.131 0.000 1.107 408 L CA 3.151 58.116 54.840 0.209 0.000 0.783 408 L CB -1.059 41.081 42.059 0.135 0.000 0.919 408 L HN -0.263 8.145 8.230 0.298 0.000 0.442 409 L N 0.581 121.866 121.223 0.104 0.000 1.994 409 L HA -0.512 3.868 4.340 0.066 0.000 0.208 409 L C 1.745 178.670 176.870 0.091 0.000 1.071 409 L CA 3.955 58.837 54.840 0.070 0.000 0.745 409 L CB -0.223 41.857 42.059 0.034 0.000 0.892 409 L HN 0.597 8.698 8.230 0.114 0.197 0.431 410 N N -1.927 116.819 118.700 0.075 0.000 2.120 410 N HA -0.387 4.452 4.740 0.165 0.000 0.188 410 N C 1.991 177.553 175.510 0.086 0.000 1.024 410 N CA 3.175 56.276 53.050 0.086 0.000 0.852 410 N CB 0.069 38.551 38.487 -0.008 0.000 1.003 410 N HN 0.134 8.437 8.380 0.054 0.110 0.424 411 S N 0.329 116.069 115.700 0.066 0.000 2.354 411 S HA -0.306 4.187 4.470 0.038 0.000 0.219 411 S C 2.171 176.822 174.600 0.085 0.000 1.035 411 S CA 3.467 61.709 58.200 0.070 0.000 1.037 411 S CB 0.020 63.288 63.200 0.113 0.000 0.956 411 S HN -0.643 7.634 8.310 0.067 0.073 0.428 412 L N -3.107 118.178 121.223 0.103 0.000 2.275 412 L HA -0.060 4.583 4.340 0.079 -0.255 0.215 412 L C 1.390 178.345 176.870 0.141 0.000 1.119 412 L CA 2.396 57.296 54.840 0.100 0.000 0.790 412 L CB -1.093 41.019 42.059 0.089 0.000 0.919 412 L HN 0.095 8.283 8.230 0.108 0.107 0.443 413 H N -0.745 118.343 119.070 0.030 0.000 2.423 413 H HA -0.245 4.328 4.556 0.029 0.000 0.297 413 H C 2.707 178.044 175.328 0.014 0.000 1.075 413 H CA 2.635 58.697 56.048 0.024 0.000 1.342 413 H CB 0.347 30.123 29.762 0.022 0.000 1.395 413 H HN 0.107 8.407 8.280 0.216 0.109 0.530 414 R N -1.750 118.757 120.500 0.011 0.000 2.200 414 R HA -0.141 4.104 4.340 -0.160 0.000 0.208 414 R C 2.080 178.365 176.300 -0.026 0.000 1.033 414 R CA 2.494 58.553 56.100 -0.067 0.000 1.000 414 R CB 0.031 30.304 30.300 -0.044 0.000 0.906 414 R HN -0.379 7.807 8.270 0.075 0.129 0.462 415 D N -1.270 119.140 120.400 0.017 0.000 2.350 415 D HA -0.174 4.473 4.640 0.011 0.000 0.216 415 D C 0.682 176.992 176.300 0.016 0.000 0.968 415 D CA 2.599 56.611 54.000 0.021 0.000 0.894 415 D CB -0.196 40.627 40.800 0.038 0.000 0.909 415 D HN -0.517 7.744 8.370 0.043 0.135 0.520 416 L N -3.873 117.360 121.223 0.016 0.000 2.558 416 L HA -0.031 4.322 4.340 0.022 0.000 0.225 416 L C -0.166 176.694 176.870 -0.017 0.000 1.128 416 L CA 0.166 55.015 54.840 0.014 0.000 0.868 416 L CB 0.038 42.127 42.059 0.051 0.000 1.006 416 L HN -0.893 7.174 8.230 0.017 0.174 0.454 417 Q N -1.018 118.759 119.800 -0.039 0.000 2.282 417 Q HA 0.112 4.427 4.340 -0.042 0.000 0.260 417 Q C -0.076 175.906 176.000 -0.030 0.000 0.964 417 Q CA -0.354 55.420 55.803 -0.048 0.000 0.880 417 Q CB 1.575 30.264 28.738 -0.082 0.000 1.286 417 Q HN -0.525 7.528 8.270 -0.038 0.195 0.445 418 G N 1.318 110.103 108.800 -0.025 0.000 2.157 418 G HA2 -0.096 3.853 3.960 -0.018 0.000 0.118 418 G HA3 -0.096 3.854 3.960 -0.016 0.000 0.118 418 G C 0.021 174.914 174.900 -0.012 0.000 1.032 418 G CA -0.383 44.707 45.100 -0.017 0.000 0.697 418 G HN 0.491 8.765 8.290 -0.026 0.000 0.495 419 G N -0.306 108.487 108.800 -0.011 0.000 2.176 419 G HA2 -0.307 3.649 3.960 -0.008 0.000 0.252 419 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.252 419 G C -0.283 174.614 174.900 -0.005 0.000 1.024 419 G CA -0.083 45.012 45.100 -0.008 0.000 0.755 419 G HN 0.119 8.400 8.290 -0.014 0.000 0.507 420 I N 0.660 121.228 120.570 -0.004 0.000 2.342 420 I HA -0.024 4.147 4.170 0.001 0.000 0.291 420 I C 0.015 176.133 176.117 0.002 0.000 1.010 420 I CA -1.478 59.822 61.300 0.000 0.000 1.308 420 I CB -0.163 37.838 38.000 0.002 0.000 1.400 420 I HN -0.255 7.930 8.210 -0.007 0.021 0.488 421 K N 8.606 129.008 120.400 0.003 0.000 2.229 421 K HA 0.098 4.419 4.320 0.003 0.000 0.247 421 K C -1.222 175.383 176.600 0.008 0.000 1.117 421 K CA -0.249 56.041 56.287 0.004 0.000 1.036 421 K CB -0.845 31.656 32.500 0.002 0.000 1.654 421 K HN 0.411 8.663 8.250 0.003 0.000 0.405 422 D N 1.000 121.407 120.400 0.012 0.000 2.593 422 D HA 0.187 4.836 4.640 0.015 0.000 0.251 422 D C -0.490 175.822 176.300 0.019 0.000 1.140 422 D CA -0.331 53.679 54.000 0.017 0.000 0.855 422 D CB 1.671 42.484 40.800 0.022 0.000 1.267 422 D HN -0.278 8.099 8.370 0.011 0.000 0.532 423 L N 3.890 125.123 121.223 0.017 0.000 2.590 423 L HA 0.213 4.561 4.340 0.014 0.000 0.227 423 L C 0.975 177.861 176.870 0.026 0.000 1.099 423 L CA 0.304 55.153 54.840 0.016 0.000 0.872 423 L CB 0.185 42.248 42.059 0.008 0.000 1.088 423 L HN 0.408 8.648 8.230 0.016 0.000 0.479 424 S N 1.411 117.129 115.700 0.030 0.000 2.357 424 S HA -0.241 4.251 4.470 0.036 0.000 0.221 424 S C 1.741 176.370 174.600 0.048 0.000 1.031 424 S CA 3.738 61.959 58.200 0.036 0.000 0.982 424 S CB -0.016 63.203 63.200 0.032 0.000 0.853 424 S HN -0.112 8.313 8.310 0.027 -0.098 0.458 425 K N 0.400 120.831 120.400 0.052 0.000 2.147 425 K HA -0.331 4.027 4.320 0.064 0.000 0.205 425 K C 2.039 178.686 176.600 0.078 0.000 1.049 425 K CA 3.033 59.360 56.287 0.066 0.000 0.936 425 K CB -0.496 32.047 32.500 0.072 0.000 0.722 425 K HN 0.333 9.068 8.250 0.045 -0.458 0.446 426 E N -0.499 119.743 120.200 0.070 0.000 2.072 426 E HA -0.334 4.066 4.350 0.083 0.000 0.190 426 E C 1.870 178.519 176.600 0.082 0.000 0.982 426 E CA 3.313 59.755 56.400 0.069 0.000 0.803 426 E CB -0.249 29.475 29.700 0.041 0.000 0.755 426 E HN 0.127 8.495 8.360 0.058 0.027 0.453 427 E N -1.566 118.679 120.200 0.075 0.000 2.153 427 E HA -0.300 4.134 4.350 0.139 0.000 0.194 427 E C 2.540 179.233 176.600 0.154 0.000 0.988 427 E CA 2.714 59.185 56.400 0.117 0.000 0.811 427 E CB -0.343 29.406 29.700 0.081 0.000 0.746 427 E HN -0.642 7.751 8.360 0.054 0.000 0.466 428 R N -0.352 120.213 120.500 0.107 0.000 2.075 428 R HA -0.175 4.214 4.340 0.082 0.000 0.226 428 R C 2.465 178.819 176.300 0.090 0.000 1.114 428 R CA 3.230 59.383 56.100 0.087 0.000 0.972 428 R CB 0.019 30.358 30.300 0.065 0.000 0.869 428 R HN -0.351 7.842 8.270 0.088 0.130 0.437 429 L N -2.368 118.911 121.223 0.093 0.000 2.131 429 L HA -0.136 4.229 4.340 0.042 0.000 0.210 429 L C 1.590 178.529 176.870 0.114 0.000 1.092 429 L CA 3.470 58.349 54.840 0.065 0.000 0.759 429 L CB -0.976 41.085 42.059 0.003 0.000 0.903 429 L HN 0.388 8.566 8.230 0.093 0.108 0.435 430 W N 0.330 121.605 121.300 -0.041 0.000 2.436 430 W HA -0.253 4.378 4.660 -0.048 0.000 0.284 430 W C 1.545 178.051 176.519 -0.023 0.000 1.225 430 W CA 4.281 61.605 57.345 -0.035 0.000 1.271 430 W CB 0.059 29.504 29.460 -0.026 0.000 1.114 430 W HN -0.367 7.968 8.180 0.288 0.018 0.559 431 E N 0.342 120.577 120.200 0.058 0.000 2.031 431 E HA -0.349 3.913 4.350 -0.147 0.000 0.193 431 E C 2.366 178.907 176.600 -0.100 0.000 0.994 431 E CA 3.024 59.389 56.400 -0.059 0.000 0.800 431 E CB -0.726 28.982 29.700 0.013 0.000 0.752 431 E HN -0.572 7.792 8.360 0.164 0.094 0.447 432 V N 0.036 119.925 119.914 -0.041 0.000 2.287 432 V HA -0.576 3.519 4.120 -0.040 0.000 0.248 432 V C 2.035 178.083 176.094 -0.078 0.000 1.053 432 V CA 4.529 66.804 62.300 -0.041 0.000 1.027 432 V CB -0.225 31.595 31.823 -0.004 0.000 0.646 432 V HN 0.161 8.352 8.190 0.001 0.000 0.447 433 Q N -0.455 119.288 119.800 -0.094 0.000 2.061 433 Q HA -0.376 3.920 4.340 -0.073 0.000 0.204 433 Q C 1.848 177.731 176.000 -0.196 0.000 0.984 433 Q CA 3.487 59.219 55.803 -0.118 0.000 0.846 433 Q CB -0.242 28.444 28.738 -0.087 0.000 0.902 433 Q HN 0.399 8.514 8.270 -0.065 0.117 0.421 434 R N -1.540 118.758 120.500 -0.337 0.000 2.153 434 R HA -0.151 3.989 4.340 -0.333 0.000 0.218 434 R C 2.560 178.726 176.300 -0.224 0.000 1.072 434 R CA 2.846 58.720 56.100 -0.376 0.000 0.990 434 R CB -0.577 29.339 30.300 -0.639 0.000 0.889 434 R HN -0.160 7.881 8.270 -0.382 0.000 0.452 435 I N 0.956 121.424 120.570 -0.170 0.000 2.162 435 I HA -0.411 3.693 4.170 -0.110 0.000 0.238 435 I C 1.769 177.837 176.117 -0.081 0.000 1.076 435 I CA 4.023 65.257 61.300 -0.109 0.000 1.353 435 I CB 0.013 37.966 38.000 -0.079 0.000 1.063 435 I HN -0.150 7.838 8.210 -0.176 0.116 0.408 436 L N -3.104 118.077 121.223 -0.070 0.000 2.079 436 L HA -0.306 4.011 4.340 -0.038 0.000 0.210 436 L C 1.967 178.807 176.870 -0.051 0.000 1.081 436 L CA 3.935 58.747 54.840 -0.048 0.000 0.752 436 L CB -1.317 40.722 42.059 -0.033 0.000 0.896 436 L HN -0.125 8.106 8.230 -0.075 -0.046 0.433 437 T N 1.573 116.085 114.554 -0.070 0.000 2.668 437 T HA -0.442 3.881 4.350 -0.046 0.000 0.262 437 T C 1.844 176.507 174.700 -0.062 0.000 1.045 437 T CA 4.620 66.681 62.100 -0.064 0.000 1.152 437 T CB -0.437 68.382 68.868 -0.081 0.000 0.864 437 T HN -0.419 7.759 8.240 -0.088 0.008 0.419 438 A N 1.367 124.138 122.820 -0.081 0.000 1.902 438 A HA -0.214 4.068 4.320 -0.063 0.000 0.217 438 A C 2.111 179.665 177.584 -0.051 0.000 1.181 438 A CA 2.914 54.909 52.037 -0.070 0.000 0.623 438 A CB -0.859 18.087 19.000 -0.089 0.000 0.818 438 A HN -0.160 7.816 8.150 -0.105 0.111 0.443 439 L N -1.335 119.858 121.223 -0.049 0.000 1.976 439 L HA -0.367 3.952 4.340 -0.035 0.000 0.209 439 L C 1.477 178.330 176.870 -0.028 0.000 1.071 439 L CA 3.366 58.184 54.840 -0.036 0.000 0.746 439 L CB -0.241 41.798 42.059 -0.034 0.000 0.890 439 L HN 0.232 8.416 8.230 -0.058 0.011 0.432 440 K N -3.413 116.971 120.400 -0.027 0.000 2.211 440 K HA -0.335 3.975 4.320 -0.017 0.000 0.203 440 K C 2.502 179.091 176.600 -0.019 0.000 1.050 440 K CA 2.950 59.225 56.287 -0.020 0.000 0.945 440 K CB -0.590 31.899 32.500 -0.017 0.000 0.732 440 K HN -0.642 7.589 8.250 -0.031 0.000 0.451 441 R N -0.429 120.057 120.500 -0.023 0.000 2.062 441 R HA -0.147 4.183 4.340 -0.017 0.000 0.229 441 R C 2.663 178.952 176.300 -0.019 0.000 1.128 441 R CA 2.445 58.533 56.100 -0.021 0.000 0.960 441 R CB -0.329 29.956 30.300 -0.025 0.000 0.855 441 R HN -0.317 7.909 8.270 -0.029 0.026 0.432 442 K N -0.142 120.245 120.400 -0.022 0.000 2.211 442 K HA -0.188 4.121 4.320 -0.018 0.000 0.203 442 K C 2.121 178.711 176.600 -0.016 0.000 1.050 442 K CA 2.615 58.890 56.287 -0.020 0.000 0.945 442 K CB -0.538 31.948 32.500 -0.023 0.000 0.732 442 K HN -0.048 8.186 8.250 -0.027 0.000 0.451 443 L N -3.911 117.303 121.223 -0.016 0.000 2.202 443 L HA -0.078 4.255 4.340 -0.012 0.000 0.205 443 L C 1.030 177.894 176.870 -0.010 0.000 1.083 443 L CA 1.653 56.486 54.840 -0.013 0.000 0.790 443 L CB 0.523 42.575 42.059 -0.013 0.000 0.942 443 L HN -0.386 7.803 8.230 -0.018 0.030 0.452 444 R N -3.164 117.330 120.500 -0.010 0.000 2.257 444 R HA 0.010 4.346 4.340 -0.007 0.000 0.195 444 R C 0.697 176.992 176.300 -0.008 0.000 0.921 444 R CA 0.872 56.967 56.100 -0.008 0.000 1.069 444 R CB 1.986 32.281 30.300 -0.008 0.000 1.115 444 R HN -0.589 7.674 8.270 -0.012 0.000 0.571 445 E N -1.335 118.859 120.200 -0.009 0.000 2.445 445 E HA -0.021 4.325 4.350 -0.007 0.000 0.189 445 E C -0.837 175.758 176.600 -0.008 0.000 1.069 445 E CA 0.076 56.471 56.400 -0.008 0.000 0.871 445 E CB 0.307 30.001 29.700 -0.009 0.000 0.991 445 E HN -0.154 8.093 8.360 -0.011 0.107 0.481 446 A N 0.000 122.815 122.820 -0.008 0.000 0.000 446 A HA 0.000 4.316 4.320 -0.007 0.000 0.000 446 A CA 0.000 52.032 52.037 -0.008 0.000 0.000 446 A CB 0.000 18.994 19.000 -0.009 0.000 0.000 446 A HN 0.000 8.046 8.150 -0.008 0.099 0.000