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 2rnq_1_A DATA FIRST_RESID 378 DATA SEQUENCE EEDEEEDDEF EEVADDPIVM VAGRPFSYSE VSQRPELVAQ MTPEEKEAYI DATA SEQUENCE AMGQRMFEDL FE 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 378 E HA 0.000 4.356 4.350 0.010 0.000 0.291 378 E C 0.000 176.607 176.600 0.011 0.000 1.382 378 E CA 0.000 56.405 56.400 0.009 0.000 0.976 378 E CB 0.000 29.702 29.700 0.004 0.000 0.812 379 E N -0.039 120.167 120.200 0.010 0.000 2.028 379 E HA -0.235 4.128 4.350 0.022 0.000 0.190 379 E C 0.376 176.981 176.600 0.009 0.000 0.984 379 E CA 2.529 58.937 56.400 0.013 0.000 0.800 379 E CB 0.695 30.399 29.700 0.007 0.000 0.758 379 E HN 0.410 9.292 8.360 0.005 -0.519 0.448 380 D N -2.588 117.814 120.400 0.004 0.000 2.551 380 D HA 0.033 4.675 4.640 0.004 0.000 0.223 380 D C -0.290 176.012 176.300 0.004 0.000 1.144 380 D CA 0.505 54.507 54.000 0.003 0.000 1.025 380 D CB -1.187 39.613 40.800 -0.000 0.000 1.085 380 D HN -0.002 8.369 8.370 0.002 0.000 0.506 381 E N 3.285 123.488 120.200 0.005 0.000 2.110 381 E HA 0.071 4.423 4.350 0.004 0.000 0.194 381 E C -0.195 176.407 176.600 0.003 0.000 0.944 381 E CA 1.167 57.570 56.400 0.005 0.000 0.899 381 E CB 1.364 31.068 29.700 0.006 0.000 0.907 381 E HN -0.169 8.154 8.360 0.007 0.041 0.473 382 E N -2.985 117.217 120.200 0.004 0.000 2.932 382 E HA -0.054 4.298 4.350 0.002 0.000 0.275 382 E C -0.342 176.260 176.600 0.003 0.000 1.151 382 E CA 0.120 56.521 56.400 0.003 0.000 1.978 382 E CB 0.271 29.972 29.700 0.002 0.000 2.499 382 E HN 0.148 8.511 8.360 0.005 0.000 1.028 383 E N 1.748 121.951 120.200 0.004 0.000 2.374 383 E HA 0.032 4.384 4.350 0.004 0.000 0.260 383 E C -1.524 175.081 176.600 0.008 0.000 1.101 383 E CA -0.178 56.224 56.400 0.005 0.000 0.907 383 E CB 0.790 30.492 29.700 0.004 0.000 1.014 383 E HN -0.210 8.152 8.360 0.004 0.000 0.427 384 D N 2.090 122.495 120.400 0.009 0.000 2.339 384 D HA -0.075 4.572 4.640 0.012 0.000 0.256 384 D C -0.737 175.573 176.300 0.017 0.000 1.214 384 D CA 0.943 54.950 54.000 0.012 0.000 0.877 384 D CB 0.227 41.033 40.800 0.010 0.000 1.111 384 D HN 0.134 8.508 8.370 0.007 0.000 0.478 385 D N 3.311 123.724 120.400 0.023 0.000 2.768 385 D HA 0.172 4.833 4.640 0.034 0.000 0.327 385 D C -1.654 174.674 176.300 0.048 0.000 1.302 385 D CA -0.648 53.373 54.000 0.034 0.000 0.897 385 D CB 2.700 43.519 40.800 0.032 0.000 1.420 385 D HN 0.090 8.472 8.370 0.021 0.000 0.494 386 E N -2.022 118.226 120.200 0.079 0.000 2.421 386 E HA 0.259 4.758 4.350 0.064 -0.110 0.265 386 E C -0.569 176.153 176.600 0.204 0.000 0.990 386 E CA -0.913 55.551 56.400 0.107 0.000 0.874 386 E CB 1.569 31.339 29.700 0.116 0.000 1.646 386 E HN 0.020 8.430 8.360 0.084 0.000 0.451 387 F N -1.757 118.186 119.950 -0.012 0.000 3.040 387 F HA -0.290 4.228 4.527 -0.015 0.000 0.298 387 F C -0.283 175.508 175.800 -0.015 0.000 0.948 387 F CA 0.637 58.628 58.000 -0.015 0.000 1.022 387 F CB -0.599 38.389 39.000 -0.019 0.000 1.023 387 F HN 0.058 8.431 8.300 0.071 -0.031 0.742 388 E N -0.352 119.879 120.200 0.052 0.000 2.729 388 E HA -0.261 4.122 4.350 0.055 0.000 0.246 388 E C -1.308 175.314 176.600 0.037 0.000 0.984 388 E CA 1.448 57.869 56.400 0.036 0.000 0.951 388 E CB 0.544 30.242 29.700 -0.003 0.000 0.914 388 E HN -0.394 8.366 8.360 0.004 -0.397 0.509 389 E N 6.201 126.436 120.200 0.059 0.000 2.248 389 E HA 0.127 4.501 4.350 0.040 0.000 0.267 389 E C -0.510 176.109 176.600 0.031 0.000 0.877 389 E CA -1.006 55.426 56.400 0.053 0.000 0.759 389 E CB 1.684 31.435 29.700 0.085 0.000 1.182 389 E HN 0.130 8.527 8.360 0.061 0.000 0.418 390 V N 0.516 120.443 119.914 0.022 0.000 3.252 390 V HA 0.307 4.437 4.120 0.017 0.000 0.320 390 V C -1.370 174.735 176.094 0.018 0.000 1.459 390 V CA -1.150 61.159 62.300 0.016 0.000 1.095 390 V CB -0.047 31.782 31.823 0.010 0.000 0.997 390 V HN 0.202 8.404 8.190 0.021 0.000 0.469 391 A N 1.641 124.474 122.820 0.022 0.000 2.276 391 A HA 0.159 4.493 4.320 0.023 0.000 0.316 391 A C -0.465 177.133 177.584 0.024 0.000 1.229 391 A CA -0.445 51.606 52.037 0.024 0.000 0.851 391 A CB 1.115 20.131 19.000 0.027 0.000 1.165 391 A HN -0.532 7.780 8.150 0.025 -0.146 0.513 392 D N 1.518 121.935 120.400 0.028 0.000 2.075 392 D HA -0.259 4.395 4.640 0.022 0.000 0.196 392 D C -0.603 175.720 176.300 0.038 0.000 0.985 392 D CA 1.514 55.532 54.000 0.030 0.000 0.834 392 D CB 0.340 41.160 40.800 0.034 0.000 0.987 392 D HN 0.446 8.833 8.370 0.029 0.000 0.452 393 D N -1.011 119.424 120.400 0.058 0.000 2.198 393 D HA 0.114 4.809 4.640 0.093 0.000 0.245 393 D C -2.102 174.249 176.300 0.085 0.000 1.079 393 D CA -1.837 52.217 54.000 0.091 0.000 0.854 393 D CB 1.474 42.347 40.800 0.121 0.000 1.148 393 D HN -0.118 8.286 8.370 0.056 0.000 0.456 394 P HA 0.172 4.615 4.420 0.038 0.000 0.280 394 P C -1.276 176.104 177.300 0.133 0.000 1.300 394 P CA -0.634 62.497 63.100 0.052 0.000 0.785 394 P CB 0.461 32.119 31.700 -0.069 0.000 0.874 395 I N 4.157 124.790 120.570 0.104 0.000 2.581 395 I HA -0.087 4.336 4.170 0.150 -0.163 0.285 395 I C 0.187 176.386 176.117 0.136 0.000 1.129 395 I CA -1.057 60.312 61.300 0.116 0.000 1.397 395 I CB -0.965 37.070 38.000 0.058 0.000 1.399 395 I HN 0.201 8.455 8.210 0.072 0.000 0.537 396 V N 7.390 127.426 119.914 0.204 0.000 2.667 396 V HA 0.360 4.593 4.120 0.189 0.000 0.308 396 V C -1.490 174.717 176.094 0.189 0.000 1.048 396 V CA -2.669 59.770 62.300 0.232 0.000 0.928 396 V CB 3.760 35.817 31.823 0.390 0.000 1.004 396 V HN 0.852 9.182 8.190 0.233 0.000 0.444 397 M N 6.217 125.905 119.600 0.146 0.000 2.157 397 M HA 0.674 5.413 4.480 0.028 -0.243 0.354 397 M C -0.722 175.686 176.300 0.180 0.000 1.170 397 M CA -0.596 54.765 55.300 0.102 0.000 1.060 397 M CB 0.974 33.601 32.600 0.044 0.000 1.615 397 M HN 0.206 8.585 8.290 0.148 0.000 0.460 398 V N 3.945 124.059 119.914 0.333 0.000 2.376 398 V HA 0.167 4.375 4.120 0.146 0.000 0.287 398 V C -0.254 176.024 176.094 0.307 0.000 1.015 398 V CA -1.535 60.961 62.300 0.326 0.000 0.834 398 V CB 0.504 32.490 31.823 0.271 0.000 1.001 398 V HN 0.877 9.176 8.190 0.353 0.103 0.428 399 A N 6.463 129.366 122.820 0.139 0.000 2.860 399 A HA -0.372 4.032 4.320 0.063 -0.047 0.267 399 A C 0.159 177.792 177.584 0.081 0.000 1.421 399 A CA 0.938 53.033 52.037 0.098 0.000 0.831 399 A CB -1.707 17.352 19.000 0.098 0.000 1.041 399 A HN 0.762 9.239 8.150 0.096 -0.269 0.623 400 G N -6.772 102.065 108.800 0.062 0.000 2.141 400 G HA2 -0.396 3.569 3.960 0.009 0.000 0.231 400 G HA3 -0.396 3.573 3.960 0.015 0.000 0.231 400 G C -1.032 173.842 174.900 -0.043 0.000 0.984 400 G CA -0.085 45.023 45.100 0.014 0.000 0.660 400 G HN 0.704 9.464 8.290 0.077 -0.424 0.525 401 R N -0.717 119.730 120.500 -0.087 0.000 2.670 401 R HA 0.449 4.618 4.340 -0.284 0.000 0.289 401 R C -2.845 173.014 176.300 -0.736 0.000 0.965 401 R CA -3.617 52.252 56.100 -0.386 0.000 0.899 401 R CB 2.091 32.148 30.300 -0.406 0.000 1.173 401 R HN -0.509 7.609 8.270 0.033 0.172 0.456 402 P HA 0.410 4.799 4.420 -0.294 -0.146 0.292 402 P C -1.401 175.508 177.300 -0.652 0.000 1.326 402 P CA -0.668 62.134 63.100 -0.497 0.000 0.787 402 P CB 0.392 31.948 31.700 -0.239 0.000 0.903 403 F N 3.526 123.496 119.950 0.033 0.000 2.691 403 F HA 0.313 4.856 4.527 0.027 0.000 0.334 403 F C -0.607 175.229 175.800 0.060 0.000 1.107 403 F CA -2.197 55.822 58.000 0.032 0.000 0.991 403 F CB 3.039 42.045 39.000 0.010 0.000 1.400 403 F HN 0.872 9.173 8.300 0.000 0.000 0.503 404 S N -0.195 115.671 115.700 0.278 0.000 2.565 404 S HA 0.153 4.852 4.470 0.199 -0.110 0.276 404 S C 0.767 175.506 174.600 0.232 0.000 1.326 404 S CA 0.709 59.034 58.200 0.209 0.000 1.045 404 S CB 0.411 63.701 63.200 0.150 0.000 0.918 404 S HN 0.173 8.659 8.310 0.293 0.000 0.505 405 Y N 8.213 128.601 120.300 0.147 0.000 2.181 405 Y HA -0.452 4.244 4.550 0.243 0.000 0.288 405 Y C 1.191 177.199 175.900 0.178 0.000 1.146 405 Y CA 4.170 62.384 58.100 0.189 0.000 1.164 405 Y CB 0.218 38.771 38.460 0.156 0.000 0.982 405 Y HN 0.865 9.756 8.280 0.349 -0.401 0.515 406 S N -1.584 114.177 115.700 0.102 0.000 2.400 406 S HA -0.439 3.971 4.470 -0.100 0.000 0.232 406 S C 1.476 176.043 174.600 -0.055 0.000 1.025 406 S CA 4.412 62.610 58.200 -0.004 0.000 0.993 406 S CB -0.400 62.859 63.200 0.098 0.000 0.808 406 S HN 0.280 9.189 8.310 0.269 -0.438 0.478 407 E N 0.122 120.313 120.200 -0.014 0.000 2.047 407 E HA -0.201 4.126 4.350 -0.038 0.000 0.191 407 E C 2.511 179.046 176.600 -0.109 0.000 0.987 407 E CA 2.711 59.086 56.400 -0.041 0.000 0.799 407 E CB -0.095 29.601 29.700 -0.006 0.000 0.752 407 E HN -0.096 8.174 8.360 0.043 0.116 0.449 408 V N 0.026 119.862 119.914 -0.129 0.000 2.515 408 V HA -0.336 3.630 4.120 -0.257 0.000 0.250 408 V C 2.486 178.460 176.094 -0.201 0.000 1.058 408 V CA 3.479 65.643 62.300 -0.226 0.000 1.064 408 V CB -0.184 31.468 31.823 -0.285 0.000 0.675 408 V HN -0.262 7.810 8.190 -0.068 0.077 0.461 409 S N -0.716 114.896 115.700 -0.146 0.000 2.555 409 S HA -0.049 4.513 4.470 0.154 0.000 0.230 409 S C 0.766 175.341 174.600 -0.041 0.000 0.978 409 S CA 2.316 60.487 58.200 -0.047 0.000 0.934 409 S CB -0.155 62.906 63.200 -0.231 0.000 0.766 409 S HN -0.004 8.147 8.310 -0.238 0.016 0.533 410 Q N -1.924 117.833 119.800 -0.071 0.000 2.246 410 Q HA 0.138 4.458 4.340 -0.034 0.000 0.222 410 Q C -0.467 175.491 176.000 -0.069 0.000 0.851 410 Q CA -0.405 55.367 55.803 -0.052 0.000 0.945 410 Q CB 1.982 30.695 28.738 -0.041 0.000 1.122 410 Q HN -0.653 7.362 8.270 -0.099 0.196 0.508 411 R N 0.792 121.229 120.500 -0.105 0.000 2.312 411 R HA 0.582 4.935 4.340 -0.099 -0.072 0.310 411 R C -2.025 174.192 176.300 -0.137 0.000 1.064 411 R CA -2.770 53.255 56.100 -0.125 0.000 0.983 411 R CB 0.063 30.261 30.300 -0.170 0.000 1.139 411 R HN -0.693 7.367 8.270 -0.123 0.136 0.536 412 P HA -0.225 4.142 4.420 -0.088 0.000 0.217 412 P C 0.999 178.237 177.300 -0.104 0.000 1.150 412 P CA 2.428 65.475 63.100 -0.088 0.000 0.832 412 P CB 0.439 32.106 31.700 -0.056 0.000 0.787 413 E N -3.181 116.957 120.200 -0.104 0.000 2.267 413 E HA -0.260 4.043 4.350 -0.080 0.000 0.197 413 E C 1.336 177.856 176.600 -0.134 0.000 0.998 413 E CA 2.706 59.045 56.400 -0.103 0.000 0.830 413 E CB -1.386 28.255 29.700 -0.099 0.000 0.751 413 E HN 0.567 8.851 8.360 -0.099 0.016 0.491 414 L N -3.011 118.101 121.223 -0.186 0.000 2.084 414 L HA -0.162 4.042 4.340 -0.226 0.000 0.202 414 L C 1.718 178.458 176.870 -0.216 0.000 1.074 414 L CA 2.348 57.044 54.840 -0.240 0.000 0.757 414 L CB 0.354 42.208 42.059 -0.342 0.000 0.918 414 L HN -0.639 7.305 8.230 -0.184 0.175 0.444 415 V N -2.703 117.057 119.914 -0.256 0.000 2.490 415 V HA -0.377 3.536 4.120 -0.345 0.000 0.250 415 V C 1.526 177.544 176.094 -0.127 0.000 1.061 415 V CA 2.216 64.355 62.300 -0.269 0.000 1.064 415 V CB -0.607 31.042 31.823 -0.289 0.000 0.670 415 V HN -0.583 7.454 8.190 -0.254 0.000 0.461 416 A N -3.702 119.060 122.820 -0.098 0.000 2.066 416 A HA -0.195 4.102 4.320 -0.039 0.000 0.218 416 A C 0.760 178.316 177.584 -0.046 0.000 1.157 416 A CA 1.722 53.726 52.037 -0.056 0.000 0.670 416 A CB 0.080 19.051 19.000 -0.049 0.000 0.804 416 A HN 0.060 8.123 8.150 -0.114 0.019 0.453 417 Q N -2.827 116.936 119.800 -0.062 0.000 2.376 417 Q HA 0.001 4.326 4.340 -0.025 0.000 0.206 417 Q C 0.404 176.393 176.000 -0.019 0.000 0.921 417 Q CA 0.044 55.824 55.803 -0.037 0.000 0.911 417 Q CB 0.733 29.445 28.738 -0.044 0.000 1.032 417 Q HN -0.535 7.498 8.270 -0.091 0.183 0.510 418 M N -0.603 118.974 119.600 -0.037 0.000 2.251 418 M HA -0.313 4.326 4.480 0.010 -0.153 0.343 418 M C 0.525 176.831 176.300 0.010 0.000 1.245 418 M CA 1.563 56.855 55.300 -0.013 0.000 1.061 418 M CB 0.490 33.060 32.600 -0.049 0.000 1.723 418 M HN -0.572 7.513 8.290 -0.073 0.161 0.449 419 T N 3.529 118.099 114.554 0.027 0.000 2.766 419 T HA 0.291 4.654 4.350 0.023 0.000 0.295 419 T C -0.516 174.207 174.700 0.037 0.000 1.024 419 T CA -1.542 60.575 62.100 0.029 0.000 1.018 419 T CB -0.614 68.273 68.868 0.032 0.000 1.002 419 T HN 0.750 9.420 8.240 0.035 -0.409 0.532 420 P HA -0.163 4.372 4.420 0.043 -0.089 0.216 420 P C 1.805 179.136 177.300 0.051 0.000 1.153 420 P CA 2.837 65.961 63.100 0.040 0.000 0.858 420 P CB 0.039 31.758 31.700 0.031 0.000 0.789 421 E N -3.179 117.049 120.200 0.047 0.000 2.051 421 E HA -0.259 4.121 4.350 0.050 0.000 0.192 421 E C 2.682 179.325 176.600 0.072 0.000 0.991 421 E CA 3.469 59.901 56.400 0.052 0.000 0.799 421 E CB -0.748 28.978 29.700 0.042 0.000 0.748 421 E HN 0.615 8.993 8.360 0.040 0.006 0.449 422 E N -0.202 120.042 120.200 0.074 0.000 2.047 422 E HA -0.320 4.095 4.350 0.107 0.000 0.191 422 E C 2.236 178.922 176.600 0.142 0.000 0.987 422 E CA 2.793 59.252 56.400 0.098 0.000 0.799 422 E CB -0.097 29.649 29.700 0.077 0.000 0.752 422 E HN -0.674 7.648 8.360 0.060 0.074 0.449 423 K N 0.313 120.784 120.400 0.118 0.000 2.026 423 K HA -0.307 4.145 4.320 0.220 0.000 0.208 423 K C 2.595 179.326 176.600 0.218 0.000 1.048 423 K CA 3.417 59.809 56.287 0.176 0.000 0.929 423 K CB 0.078 32.645 32.500 0.111 0.000 0.713 423 K HN 0.463 8.652 8.250 0.081 0.110 0.439 424 E N -1.855 118.427 120.200 0.136 0.000 2.204 424 E HA -0.273 4.139 4.350 0.103 0.000 0.195 424 E C 2.469 179.133 176.600 0.107 0.000 0.990 424 E CA 2.573 59.036 56.400 0.105 0.000 0.821 424 E CB -0.817 28.925 29.700 0.070 0.000 0.750 424 E HN -0.206 8.219 8.360 0.107 0.000 0.477 425 A N 0.135 123.033 122.820 0.130 0.000 1.855 425 A HA -0.144 4.222 4.320 0.077 0.000 0.213 425 A C 1.756 179.434 177.584 0.157 0.000 1.195 425 A CA 2.845 54.953 52.037 0.118 0.000 0.610 425 A CB -0.742 18.327 19.000 0.115 0.000 0.837 425 A HN -0.497 7.609 8.150 0.138 0.128 0.444 426 Y N 0.788 121.152 120.300 0.107 0.000 2.145 426 Y HA -0.304 4.369 4.550 0.206 0.000 0.286 426 Y C 1.837 177.854 175.900 0.195 0.000 1.145 426 Y CA 2.981 61.190 58.100 0.181 0.000 1.148 426 Y CB 0.069 38.639 38.460 0.183 0.000 0.981 426 Y HN 0.207 8.587 8.280 0.348 0.109 0.507 427 I N -1.898 118.700 120.570 0.047 0.000 2.315 427 I HA -0.568 3.415 4.170 -0.312 0.000 0.248 427 I C 1.316 177.399 176.117 -0.057 0.000 1.117 427 I CA 3.677 64.933 61.300 -0.073 0.000 1.404 427 I CB -0.263 37.803 38.000 0.111 0.000 1.071 427 I HN 0.705 8.991 8.210 0.321 0.116 0.419 428 A N 0.374 123.188 122.820 -0.010 0.000 1.930 428 A HA -0.325 3.985 4.320 -0.018 0.000 0.217 428 A C 1.808 179.349 177.584 -0.071 0.000 1.175 428 A CA 3.038 55.061 52.037 -0.023 0.000 0.627 428 A CB -0.774 18.225 19.000 -0.002 0.000 0.815 428 A HN -0.402 7.571 8.150 0.037 0.199 0.443 429 M N -1.679 117.861 119.600 -0.101 0.000 2.086 429 M HA -0.452 3.919 4.480 -0.183 0.000 0.261 429 M C 2.619 178.768 176.300 -0.251 0.000 1.067 429 M CA 3.913 59.094 55.300 -0.199 0.000 1.116 429 M CB 0.076 32.525 32.600 -0.252 0.000 1.348 429 M HN 0.076 8.242 8.290 -0.062 0.087 0.407 430 G N -2.757 105.932 108.800 -0.185 0.000 2.418 430 G HA2 -0.346 3.592 3.960 -0.038 0.000 0.217 430 G HA3 -0.346 3.642 3.960 0.046 0.000 0.217 430 G C 2.136 177.062 174.900 0.044 0.000 1.158 430 G CA 1.702 46.787 45.100 -0.025 0.000 0.771 430 G HN 0.100 8.269 8.290 -0.201 0.000 0.545 431 Q N 2.355 122.168 119.800 0.022 0.000 2.061 431 Q HA -0.284 4.146 4.340 0.150 0.000 0.204 431 Q C 2.989 178.987 176.000 -0.003 0.000 0.984 431 Q CA 2.938 58.775 55.803 0.056 0.000 0.846 431 Q CB -0.355 28.391 28.738 0.013 0.000 0.902 431 Q HN -0.093 8.160 8.270 -0.028 0.000 0.421 432 R N -1.843 118.608 120.500 -0.083 0.000 2.241 432 R HA -0.135 4.370 4.340 -0.095 -0.222 0.224 432 R C 2.355 178.542 176.300 -0.189 0.000 1.101 432 R CA 2.028 58.052 56.100 -0.125 0.000 0.995 432 R CB -0.321 29.890 30.300 -0.148 0.000 0.870 432 R HN -0.458 7.756 8.270 -0.092 0.000 0.463 433 M N -2.630 116.801 119.600 -0.282 0.000 2.541 433 M HA -0.156 4.098 4.480 -0.376 0.000 0.252 433 M C 0.307 176.217 176.300 -0.650 0.000 1.125 433 M CA 1.938 56.939 55.300 -0.498 0.000 1.091 433 M CB 1.079 33.272 32.600 -0.680 0.000 1.420 433 M HN -0.585 7.377 8.290 -0.237 0.186 0.486 434 F N -5.771 114.138 119.950 -0.068 0.000 2.791 434 F HA 0.156 4.645 4.527 -0.064 0.000 0.316 434 F C -0.179 175.570 175.800 -0.085 0.000 1.134 434 F CA -1.024 56.937 58.000 -0.065 0.000 1.222 434 F CB 0.391 39.364 39.000 -0.045 0.000 1.034 434 F HN -0.600 7.473 8.300 -0.076 0.182 0.516 435 E N -0.992 119.212 120.200 0.005 0.000 2.451 435 E HA 0.028 4.370 4.350 -0.012 0.000 0.194 435 E C -0.994 175.545 176.600 -0.102 0.000 1.027 435 E CA 0.266 56.644 56.400 -0.036 0.000 0.914 435 E CB 0.604 30.276 29.700 -0.047 0.000 1.054 435 E HN -0.569 7.690 8.360 -0.059 0.065 0.461 436 D N -1.586 118.730 120.400 -0.140 0.000 2.328 436 D HA 0.110 4.553 4.640 -0.329 0.000 0.243 436 D C -1.532 174.540 176.300 -0.380 0.000 1.324 436 D CA 0.188 54.018 54.000 -0.283 0.000 0.966 436 D CB 0.369 41.035 40.800 -0.223 0.000 1.324 436 D HN -0.272 7.946 8.370 -0.089 0.099 0.549 437 L N 0.590 121.541 121.223 -0.454 0.000 2.362 437 L HA 0.289 4.475 4.340 -0.258 0.000 0.271 437 L C -0.470 176.080 176.870 -0.534 0.000 1.002 437 L CA -0.640 53.987 54.840 -0.354 0.000 0.818 437 L CB 2.364 44.354 42.059 -0.115 0.000 1.298 437 L HN -0.127 7.853 8.230 -0.417 0.000 0.420 438 F N -0.038 119.924 119.950 0.021 0.000 2.724 438 F HA 0.205 4.738 4.527 0.011 0.000 0.310 438 F C 0.319 176.127 175.800 0.014 0.000 1.107 438 F CA -0.135 57.873 58.000 0.013 0.000 1.218 438 F CB 0.844 39.849 39.000 0.009 0.000 1.042 438 F HN 0.186 8.514 8.300 0.046 0.000 0.540 439 E N 0.000 120.275 120.200 0.124 0.000 0.000 439 E HA 0.000 4.409 4.350 0.099 0.000 0.000 439 E CA 0.000 56.452 56.400 0.086 0.000 0.000 439 E CB 0.000 29.742 29.700 0.070 0.000 0.000 439 E HN 0.000 8.332 8.360 0.067 0.069 0.000