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 2kwi_1_B 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 3.959 3.960 -0.002 0.000 0.244 391 G C 0.000 174.899 174.900 -0.002 0.000 0.946 391 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 392 S N -2.469 113.230 115.700 -0.002 0.000 3.029 392 S HA 0.246 4.715 4.470 -0.002 0.000 0.244 392 S C 0.358 174.956 174.600 -0.003 0.000 0.814 392 S CA -0.437 57.762 58.200 -0.002 0.000 1.148 392 S CB 1.478 64.676 63.200 -0.003 0.000 1.253 392 S HN 0.058 8.366 8.310 -0.002 0.000 0.555 393 E N 3.675 123.874 120.200 -0.002 0.000 2.033 393 E HA -0.236 4.112 4.350 -0.003 0.000 0.199 393 E C 2.224 178.822 176.600 -0.002 0.000 1.011 393 E CA 2.618 59.017 56.400 -0.002 0.000 0.815 393 E CB -0.907 28.792 29.700 -0.002 0.000 0.755 393 E HN 0.680 9.039 8.360 -0.002 0.000 0.451 394 T N 0.594 115.147 114.554 -0.002 0.000 2.978 394 T HA -0.043 4.306 4.350 -0.001 0.000 0.262 394 T C 2.138 176.838 174.700 -0.001 0.000 1.063 394 T CA 2.825 64.924 62.100 -0.001 0.000 1.140 394 T CB -0.318 68.550 68.868 -0.000 0.000 0.886 394 T HN -0.159 8.080 8.240 -0.001 0.000 0.470 395 Q N 1.121 120.920 119.800 -0.001 0.000 2.226 395 Q HA -0.322 4.018 4.340 -0.001 0.000 0.204 395 Q C 2.194 178.193 176.000 -0.002 0.000 0.975 395 Q CA 3.030 58.833 55.803 -0.001 0.000 0.866 395 Q CB -0.564 28.173 28.738 -0.001 0.000 0.915 395 Q HN 0.263 8.532 8.270 -0.001 0.000 0.440 396 A N -0.219 122.599 122.820 -0.003 0.000 1.873 396 A HA -0.297 4.019 4.320 -0.005 0.000 0.218 396 A C 1.846 179.427 177.584 -0.006 0.000 1.193 396 A CA 3.521 55.555 52.037 -0.005 0.000 0.629 396 A CB -1.120 17.877 19.000 -0.006 0.000 0.826 396 A HN 0.369 8.493 8.150 -0.003 0.024 0.447 397 G N -2.454 106.343 108.800 -0.005 0.000 2.422 397 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.218 397 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.218 397 G C 1.735 176.633 174.900 -0.003 0.000 1.146 397 G CA 1.884 46.981 45.100 -0.005 0.000 0.769 397 G HN -0.374 7.914 8.290 -0.004 0.000 0.547 398 I N 2.187 122.756 120.570 -0.002 0.000 2.202 398 I HA -0.458 3.713 4.170 0.001 0.000 0.242 398 I C 1.793 177.910 176.117 -0.000 0.000 1.091 398 I CA 2.045 63.345 61.300 0.000 0.000 1.368 398 I CB -0.951 37.049 38.000 0.001 0.000 1.058 398 I HN -0.652 7.464 8.210 -0.002 0.093 0.410 399 K N -0.206 120.193 120.400 -0.002 0.000 2.063 399 K HA -0.406 3.914 4.320 -0.001 0.000 0.208 399 K C 2.610 179.208 176.600 -0.004 0.000 1.048 399 K CA 4.176 60.461 56.287 -0.002 0.000 0.928 399 K CB -0.369 32.129 32.500 -0.004 0.000 0.713 399 K HN 0.426 8.566 8.250 -0.002 0.109 0.442 400 E N -1.348 118.848 120.200 -0.007 0.000 2.106 400 E HA -0.320 4.021 4.350 -0.015 0.000 0.192 400 E C 2.531 179.126 176.600 -0.007 0.000 0.984 400 E CA 2.968 59.361 56.400 -0.012 0.000 0.806 400 E CB -0.245 29.445 29.700 -0.017 0.000 0.750 400 E HN -0.234 8.122 8.360 -0.007 0.000 0.458 401 E N 0.486 120.685 120.200 -0.002 0.000 2.072 401 E HA -0.213 4.140 4.350 0.006 0.000 0.191 401 E C 2.249 178.856 176.600 0.012 0.000 0.985 401 E CA 2.468 58.871 56.400 0.005 0.000 0.801 401 E CB -0.472 29.232 29.700 0.006 0.000 0.750 401 E HN -0.440 7.821 8.360 -0.002 0.097 0.452 402 I N 0.221 120.796 120.570 0.008 0.000 2.163 402 I HA -0.628 3.548 4.170 0.009 0.000 0.243 402 I C 1.935 178.062 176.117 0.017 0.000 1.085 402 I CA 4.840 66.145 61.300 0.009 0.000 1.347 402 I CB -0.248 37.755 38.000 0.004 0.000 1.044 402 I HN 0.486 8.588 8.210 0.004 0.110 0.408 403 R N -1.643 118.866 120.500 0.016 0.000 2.105 403 R HA -0.320 4.186 4.340 0.032 -0.147 0.239 403 R C 2.685 179.022 176.300 0.062 0.000 1.135 403 R CA 3.495 59.611 56.100 0.027 0.000 0.967 403 R CB -0.392 29.911 30.300 0.004 0.000 0.861 403 R HN 0.063 8.337 8.270 0.007 0.000 0.442 404 R N -0.339 120.189 120.500 0.046 0.000 2.081 404 R HA -0.355 4.041 4.340 0.094 0.000 0.235 404 R C 2.429 178.811 176.300 0.136 0.000 1.131 404 R CA 3.320 59.471 56.100 0.086 0.000 0.960 404 R CB -0.352 29.972 30.300 0.040 0.000 0.856 404 R HN -0.192 7.992 8.270 0.022 0.099 0.436 405 Q N -1.867 117.974 119.800 0.068 0.000 2.123 405 Q HA -0.223 4.141 4.340 0.041 0.000 0.199 405 Q C 2.766 178.770 176.000 0.008 0.000 0.966 405 Q CA 2.539 58.363 55.803 0.036 0.000 0.845 405 Q CB -0.657 28.089 28.738 0.013 0.000 0.907 405 Q HN 0.016 8.230 8.270 0.047 0.085 0.439 406 E N 0.721 120.932 120.200 0.020 0.000 2.077 406 E HA -0.402 3.908 4.350 -0.066 0.000 0.193 406 E C 2.164 178.763 176.600 -0.000 0.000 0.989 406 E CA 3.178 59.572 56.400 -0.011 0.000 0.800 406 E CB -0.218 29.489 29.700 0.011 0.000 0.746 406 E HN 0.586 8.854 8.360 0.033 0.112 0.452 407 F N 1.481 121.392 119.950 -0.065 0.000 2.102 407 F HA -0.349 4.144 4.527 -0.056 0.000 0.298 407 F C 1.203 176.962 175.800 -0.068 0.000 1.105 407 F CA 3.457 61.423 58.000 -0.057 0.000 1.239 407 F CB 0.114 39.092 39.000 -0.036 0.000 0.991 407 F HN 0.114 8.362 8.300 0.220 0.184 0.474 408 L N -1.686 119.465 121.223 -0.121 0.000 2.012 408 L HA -0.487 3.649 4.340 -0.341 0.000 0.210 408 L C 2.152 178.859 176.870 -0.271 0.000 1.073 408 L CA 3.190 57.902 54.840 -0.213 0.000 0.748 408 L CB -0.523 41.512 42.059 -0.039 0.000 0.891 408 L HN 0.064 8.367 8.230 0.122 0.000 0.431 409 L N -1.643 119.425 121.223 -0.259 0.000 2.027 409 L HA -0.353 3.780 4.340 -0.346 0.000 0.206 409 L C 1.795 178.294 176.870 -0.619 0.000 1.074 409 L CA 3.098 57.684 54.840 -0.423 0.000 0.745 409 L CB -0.246 41.563 42.059 -0.416 0.000 0.898 409 L HN 0.242 8.362 8.230 -0.182 0.000 0.433 410 N N -0.928 117.513 118.700 -0.432 0.000 2.069 410 N HA -0.376 4.185 4.740 -0.299 0.000 0.191 410 N C 2.096 177.463 175.510 -0.237 0.000 1.031 410 N CA 3.006 55.877 53.050 -0.297 0.000 0.852 410 N CB -0.345 38.047 38.487 -0.159 0.000 1.018 410 N HN 0.484 8.550 8.380 -0.325 0.120 0.423 411 S N 0.840 116.318 115.700 -0.371 0.000 2.353 411 S HA -0.262 4.063 4.470 -0.242 0.000 0.222 411 S C 2.017 176.515 174.600 -0.169 0.000 1.035 411 S CA 3.531 61.534 58.200 -0.329 0.000 1.025 411 S CB -0.476 62.380 63.200 -0.574 0.000 0.902 411 S HN 0.134 8.027 8.310 -0.517 0.107 0.440 412 L N -0.241 120.885 121.223 -0.162 0.000 2.127 412 L HA -0.483 3.834 4.340 -0.038 0.000 0.211 412 L C 2.131 179.053 176.870 0.088 0.000 1.089 412 L CA 3.277 58.095 54.840 -0.037 0.000 0.757 412 L CB -0.296 41.749 42.059 -0.023 0.000 0.899 412 L HN -0.325 7.758 8.230 -0.245 0.000 0.434 413 H N -0.877 118.140 119.070 -0.088 0.000 2.333 413 H HA -0.269 4.251 4.556 -0.059 0.000 0.302 413 H C 2.628 177.921 175.328 -0.057 0.000 1.075 413 H CA 3.046 59.053 56.048 -0.068 0.000 1.348 413 H CB 0.176 29.896 29.762 -0.070 0.000 1.393 413 H HN -0.031 8.125 8.280 -0.002 0.123 0.509 414 R N -1.064 119.479 120.500 0.072 0.000 2.075 414 R HA -0.367 3.989 4.340 0.025 0.000 0.232 414 R C 2.415 178.718 176.300 0.004 0.000 1.126 414 R CA 3.532 59.644 56.100 0.021 0.000 0.963 414 R CB -0.022 30.277 30.300 -0.002 0.000 0.858 414 R HN 0.103 8.402 8.270 0.048 0.000 0.435 415 D N -0.342 120.054 120.400 -0.007 0.000 2.117 415 D HA -0.240 4.395 4.640 -0.009 0.000 0.197 415 D C 2.178 178.477 176.300 -0.001 0.000 0.987 415 D CA 4.008 58.002 54.000 -0.009 0.000 0.829 415 D CB -0.132 40.655 40.800 -0.021 0.000 0.961 415 D HN 0.228 8.588 8.370 -0.018 0.000 0.460 416 L N -2.339 118.888 121.223 0.005 0.000 2.240 416 L HA 0.078 4.748 4.340 0.003 -0.329 0.211 416 L C 2.903 179.769 176.870 -0.008 0.000 1.106 416 L CA 2.140 56.982 54.840 0.002 0.000 0.793 416 L CB 0.135 42.199 42.059 0.008 0.000 0.927 416 L HN -0.700 7.539 8.230 0.015 0.000 0.446 417 Q N -1.600 118.193 119.800 -0.012 0.000 2.291 417 Q HA -0.255 4.069 4.340 -0.027 0.000 0.206 417 Q C 1.582 177.575 176.000 -0.011 0.000 0.976 417 Q CA 2.153 57.944 55.803 -0.018 0.000 0.875 417 Q CB -0.396 28.331 28.738 -0.019 0.000 0.927 417 Q HN -0.365 7.902 8.270 -0.004 0.000 0.450 418 G N -4.199 104.597 108.800 -0.006 0.000 2.848 418 G HA2 -0.061 3.896 3.960 -0.004 0.000 0.208 418 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.208 418 G C -0.007 174.891 174.900 -0.003 0.000 1.152 418 G CA -0.058 45.040 45.100 -0.004 0.000 0.789 418 G HN -0.615 7.524 8.290 -0.004 0.148 0.531 419 G N -0.228 108.570 108.800 -0.004 0.000 2.195 419 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.224 419 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.224 419 G C -0.508 174.392 174.900 0.000 0.000 0.990 419 G CA -0.310 44.789 45.100 -0.002 0.000 0.639 419 G HN -0.208 7.882 8.290 -0.005 0.197 0.514 420 I N 4.826 125.396 120.570 0.001 0.000 2.312 420 I HA 0.052 4.224 4.170 0.003 0.000 0.291 420 I C -1.775 174.345 176.117 0.005 0.000 1.031 420 I CA -0.090 61.212 61.300 0.003 0.000 1.293 420 I CB -0.279 37.722 38.000 0.002 0.000 1.403 420 I HN -0.547 7.597 8.210 -0.000 0.066 0.484 421 K N 5.965 126.369 120.400 0.008 0.000 2.532 421 K HA 0.280 4.608 4.320 0.014 0.000 0.265 421 K C -2.300 174.309 176.600 0.014 0.000 0.948 421 K CA -0.977 55.318 56.287 0.013 0.000 0.842 421 K CB 2.726 35.236 32.500 0.015 0.000 1.392 421 K HN 0.039 8.293 8.250 0.007 0.000 0.436 422 D N -0.282 120.130 120.400 0.019 0.000 2.602 422 D HA 0.126 4.774 4.640 0.015 0.000 0.236 422 D C -1.135 175.179 176.300 0.024 0.000 1.209 422 D CA -0.944 53.066 54.000 0.018 0.000 0.831 422 D CB 3.103 43.911 40.800 0.014 0.000 1.478 422 D HN -0.208 8.176 8.370 0.024 0.000 0.438 423 L N 1.825 123.059 121.223 0.019 0.000 2.191 423 L HA -0.000 4.612 4.340 0.026 -0.256 0.212 423 L C 1.814 178.699 176.870 0.025 0.000 1.103 423 L CA 2.206 57.058 54.840 0.020 0.000 0.769 423 L CB 0.157 42.221 42.059 0.010 0.000 0.908 423 L HN 0.360 8.599 8.230 0.014 0.000 0.438 424 S N -0.409 115.305 115.700 0.022 0.000 2.383 424 S HA -0.317 4.167 4.470 0.023 0.000 0.227 424 S C 1.654 176.275 174.600 0.036 0.000 1.026 424 S CA 3.914 62.129 58.200 0.025 0.000 0.981 424 S CB -0.434 62.777 63.200 0.019 0.000 0.818 424 S HN 0.441 9.147 8.310 0.018 -0.385 0.472 425 K N 1.492 121.914 120.400 0.037 0.000 2.031 425 K HA -0.233 4.110 4.320 0.038 0.000 0.205 425 K C 2.269 178.915 176.600 0.076 0.000 1.049 425 K CA 3.028 59.342 56.287 0.045 0.000 0.939 425 K CB -0.155 32.365 32.500 0.035 0.000 0.717 425 K HN -0.392 7.739 8.250 0.031 0.138 0.438 426 E N -0.330 119.921 120.200 0.085 0.000 2.051 426 E HA -0.362 4.081 4.350 0.155 0.000 0.192 426 E C 2.689 179.407 176.600 0.196 0.000 0.991 426 E CA 3.288 59.771 56.400 0.138 0.000 0.799 426 E CB -0.295 29.468 29.700 0.106 0.000 0.748 426 E HN -0.102 8.295 8.360 0.063 0.000 0.449 427 E N -1.657 118.613 120.200 0.117 0.000 2.072 427 E HA -0.233 4.176 4.350 0.100 0.000 0.191 427 E C 2.617 179.302 176.600 0.142 0.000 0.985 427 E CA 2.532 58.995 56.400 0.104 0.000 0.801 427 E CB -0.265 29.458 29.700 0.039 0.000 0.750 427 E HN -0.550 7.857 8.360 0.078 0.000 0.452 428 R N 0.240 120.803 120.500 0.105 0.000 2.115 428 R HA -0.168 4.221 4.340 0.082 0.000 0.230 428 R C 2.394 178.757 176.300 0.105 0.000 1.111 428 R CA 1.898 58.050 56.100 0.087 0.000 0.976 428 R CB -0.768 29.563 30.300 0.051 0.000 0.870 428 R HN -0.566 7.755 8.270 0.085 0.000 0.445 429 L N -0.368 120.934 121.223 0.131 0.000 1.989 429 L HA -0.381 3.997 4.340 0.064 0.000 0.211 429 L C 2.286 179.221 176.870 0.109 0.000 1.071 429 L CA 3.698 58.605 54.840 0.113 0.000 0.749 429 L CB -0.324 41.814 42.059 0.131 0.000 0.890 429 L HN 0.322 8.429 8.230 0.140 0.207 0.431 430 W N -2.827 118.490 121.300 0.029 0.000 2.355 430 W HA -0.427 4.251 4.660 0.031 0.000 0.309 430 W C 2.132 178.660 176.519 0.016 0.000 1.206 430 W CA 4.437 61.796 57.345 0.023 0.000 1.284 430 W CB -0.300 29.169 29.460 0.016 0.000 1.145 430 W HN -0.596 7.872 8.180 0.481 0.000 0.502 431 E N -0.475 119.875 120.200 0.251 0.000 2.038 431 E HA -0.411 4.032 4.350 0.155 0.000 0.195 431 E C 2.611 179.265 176.600 0.090 0.000 1.000 431 E CA 3.272 59.760 56.400 0.146 0.000 0.803 431 E CB -0.220 29.542 29.700 0.104 0.000 0.750 431 E HN -0.274 8.179 8.360 0.263 0.065 0.448 432 V N 0.011 119.961 119.914 0.061 0.000 2.490 432 V HA -0.465 3.671 4.120 0.027 0.000 0.250 432 V C 1.496 177.592 176.094 0.004 0.000 1.061 432 V CA 3.330 65.644 62.300 0.022 0.000 1.064 432 V CB -0.027 31.794 31.823 -0.003 0.000 0.670 432 V HN 0.392 8.515 8.190 0.070 0.109 0.461 433 Q N 0.463 120.261 119.800 -0.004 0.000 2.061 433 Q HA -0.369 3.938 4.340 -0.056 0.000 0.204 433 Q C 2.144 178.141 176.000 -0.006 0.000 0.984 433 Q CA 3.152 58.933 55.803 -0.037 0.000 0.846 433 Q CB -0.689 27.987 28.738 -0.104 0.000 0.902 433 Q HN -0.348 7.921 8.270 0.013 0.009 0.421 434 R N -1.456 119.069 120.500 0.041 0.000 2.148 434 R HA -0.236 4.132 4.340 0.046 0.000 0.227 434 R C 3.085 179.407 176.300 0.037 0.000 1.103 434 R CA 3.205 59.339 56.100 0.056 0.000 0.983 434 R CB -0.309 30.052 30.300 0.101 0.000 0.874 434 R HN -0.066 8.167 8.270 0.071 0.080 0.451 435 I N 0.562 121.151 120.570 0.031 0.000 2.406 435 I HA -0.391 3.794 4.170 0.025 0.000 0.249 435 I C 1.596 177.720 176.117 0.012 0.000 1.122 435 I CA 3.824 65.138 61.300 0.023 0.000 1.431 435 I CB -0.162 37.852 38.000 0.024 0.000 1.087 435 I HN -0.396 7.709 8.210 0.035 0.126 0.424 436 L N 0.617 121.841 121.223 0.002 0.000 2.012 436 L HA -0.388 3.950 4.340 -0.004 0.000 0.210 436 L C 2.033 178.900 176.870 -0.004 0.000 1.073 436 L CA 3.845 58.681 54.840 -0.007 0.000 0.748 436 L CB -0.990 41.053 42.059 -0.026 0.000 0.891 436 L HN 0.623 8.667 8.230 -0.000 0.186 0.431 437 T N -1.059 113.493 114.554 -0.003 0.000 2.904 437 T HA -0.331 4.016 4.350 -0.004 0.000 0.267 437 T C 1.688 176.392 174.700 0.007 0.000 1.059 437 T CA 4.302 66.402 62.100 -0.000 0.000 1.137 437 T CB -0.266 68.602 68.868 0.001 0.000 0.879 437 T HN 0.048 8.286 8.240 -0.003 0.000 0.467 438 A N 1.742 124.569 122.820 0.012 0.000 1.930 438 A HA -0.151 4.177 4.320 0.014 0.000 0.217 438 A C 2.047 179.637 177.584 0.010 0.000 1.175 438 A CA 3.060 55.105 52.037 0.013 0.000 0.627 438 A CB -0.845 18.166 19.000 0.018 0.000 0.815 438 A HN -0.367 7.711 8.150 0.014 0.080 0.443 439 L N -1.778 119.450 121.223 0.008 0.000 2.083 439 L HA -0.309 4.035 4.340 0.007 0.000 0.209 439 L C 2.403 179.276 176.870 0.004 0.000 1.083 439 L CA 2.811 57.655 54.840 0.006 0.000 0.752 439 L CB -1.180 40.883 42.059 0.006 0.000 0.899 439 L HN 0.537 8.582 8.230 0.008 0.190 0.433 440 K N -1.435 118.967 120.400 0.003 0.000 2.063 440 K HA -0.370 3.950 4.320 0.001 0.000 0.208 440 K C 2.511 179.112 176.600 0.003 0.000 1.048 440 K CA 2.946 59.234 56.287 0.002 0.000 0.928 440 K CB -0.775 31.725 32.500 -0.000 0.000 0.713 440 K HN -0.098 8.068 8.250 0.002 0.085 0.442 441 R N -0.843 119.660 120.500 0.005 0.000 2.081 441 R HA -0.258 4.085 4.340 0.005 0.000 0.235 441 R C 2.220 178.523 176.300 0.005 0.000 1.131 441 R CA 2.647 58.750 56.100 0.006 0.000 0.960 441 R CB -0.244 30.061 30.300 0.008 0.000 0.856 441 R HN -0.630 7.551 8.270 0.006 0.092 0.436 442 K N -1.651 118.753 120.400 0.005 0.000 2.103 442 K HA -0.297 4.027 4.320 0.005 0.000 0.207 442 K C 2.507 179.109 176.600 0.003 0.000 1.048 442 K CA 2.387 58.677 56.287 0.005 0.000 0.930 442 K CB -0.687 31.816 32.500 0.006 0.000 0.716 442 K HN -0.198 7.984 8.250 0.006 0.072 0.444 443 L N -1.058 120.167 121.223 0.003 0.000 2.017 443 L HA -0.242 4.099 4.340 0.001 0.000 0.208 443 L C 1.648 178.519 176.870 0.002 0.000 1.073 443 L CA 2.859 57.700 54.840 0.002 0.000 0.745 443 L CB -0.045 42.014 42.059 0.001 0.000 0.894 443 L HN 0.113 8.239 8.230 0.003 0.107 0.432 444 R N -3.180 117.322 120.500 0.002 0.000 2.313 444 R HA -0.107 4.234 4.340 0.002 0.000 0.199 444 R C 0.987 177.288 176.300 0.002 0.000 0.958 444 R CA 1.741 57.843 56.100 0.002 0.000 1.047 444 R CB -0.073 30.228 30.300 0.002 0.000 0.955 444 R HN -0.562 7.709 8.270 0.002 0.000 0.481 445 E N -0.449 119.752 120.200 0.003 0.000 2.086 445 E HA -0.117 4.235 4.350 0.003 0.000 0.190 445 E C -0.176 176.426 176.600 0.002 0.000 0.975 445 E CA 0.639 57.041 56.400 0.003 0.000 0.813 445 E CB 0.751 30.453 29.700 0.004 0.000 0.768 445 E HN -0.305 7.843 8.360 0.003 0.214 0.457 446 A N 0.000 122.821 122.820 0.002 0.000 0.000 446 A HA 0.000 4.321 4.320 0.002 0.000 0.000 446 A CA 0.000 52.038 52.037 0.001 0.000 0.000 446 A CB 0.000 19.001 19.000 0.001 0.000 0.000 446 A HN 0.000 8.151 8.150 0.002 0.000 0.000