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 2jwt_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDEKRPRTAF SSEQLARLKR EFNENRYLTE RRRQQLSSEL GLNEAQIKIW DATA SEQUENCE FQNKRAKIKK S 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 -1 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 -1 M C 0.000 176.309 176.300 0.015 0.000 1.140 -1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 -1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 0 D N 0.270 120.684 120.400 0.023 0.000 2.587 0 D HA 0.144 4.807 4.640 0.039 0.000 0.233 0 D C 0.318 176.632 176.300 0.024 0.000 1.213 0 D CA -0.603 53.418 54.000 0.035 0.000 0.827 0 D CB 0.244 41.078 40.800 0.056 0.000 1.006 0 D HN 0.144 8.524 8.370 0.018 0.000 0.490 1 E N -1.785 118.424 120.200 0.015 0.000 2.434 1 E HA 0.052 4.409 4.350 0.012 0.000 0.207 1 E C 0.325 176.930 176.600 0.009 0.000 0.929 1 E CA 0.955 57.362 56.400 0.011 0.000 1.001 1 E CB 0.510 30.214 29.700 0.007 0.000 1.016 1 E HN 0.103 8.376 8.360 0.013 0.095 0.502 2 K N -1.621 118.785 120.400 0.009 0.000 2.266 2 K HA 0.071 4.394 4.320 0.006 0.000 0.209 2 K C 0.458 177.064 176.600 0.010 0.000 1.065 2 K CA 0.683 56.974 56.287 0.008 0.000 0.946 2 K CB 0.920 33.424 32.500 0.006 0.000 1.069 2 K HN -0.272 7.984 8.250 0.011 0.000 0.472 3 R N 1.521 122.029 120.500 0.013 0.000 2.280 3 R HA 0.350 4.697 4.340 0.013 0.000 0.326 3 R C -2.254 174.058 176.300 0.021 0.000 1.080 3 R CA -2.640 53.470 56.100 0.016 0.000 1.002 3 R CB 0.110 30.421 30.300 0.019 0.000 1.136 3 R HN -0.083 8.195 8.270 0.014 0.000 0.509 4 P HA 0.260 4.839 4.420 0.017 -0.149 0.276 4 P C -0.247 177.059 177.300 0.010 0.000 1.253 4 P CA -0.207 62.900 63.100 0.011 0.000 0.766 4 P CB 0.550 32.251 31.700 0.001 0.000 0.845 5 R N 1.795 122.305 120.500 0.016 0.000 2.096 5 R HA 0.130 4.458 4.340 -0.020 0.000 0.046 5 R C 0.590 176.899 176.300 0.015 0.000 0.822 5 R CA 0.630 56.737 56.100 0.012 0.000 3.157 5 R CB 0.478 30.804 30.300 0.044 0.000 1.108 5 R HN 0.224 8.510 8.270 0.026 0.000 0.542 6 T N 1.206 115.826 114.554 0.110 0.000 3.607 6 T HA 0.141 4.761 4.350 0.451 0.000 0.225 6 T C -1.004 173.789 174.700 0.154 0.000 0.904 6 T CA -1.103 61.177 62.100 0.300 0.000 0.962 6 T CB -0.942 68.163 68.868 0.395 0.000 1.221 6 T HN 0.041 8.343 8.240 0.104 0.000 0.641 7 A N 2.797 125.493 122.820 -0.207 0.000 2.671 7 A HA 0.096 4.393 4.320 -0.038 0.000 0.306 7 A C -1.394 175.927 177.584 -0.438 0.000 1.473 7 A CA -0.301 51.610 52.037 -0.209 0.000 1.155 7 A CB -0.555 18.336 19.000 -0.181 0.000 1.123 7 A HN -0.308 7.583 8.150 -0.273 0.096 0.545 8 F N 3.897 123.848 119.950 0.000 0.000 2.639 8 F HA 0.453 5.044 4.527 -0.043 -0.090 0.339 8 F C -0.113 175.668 175.800 -0.032 0.000 1.071 8 F CA -1.566 56.413 58.000 -0.035 0.000 0.994 8 F CB 3.847 42.800 39.000 -0.078 0.000 1.341 8 F HN -0.601 7.838 8.300 0.232 0.000 0.498 9 S N 0.778 116.579 115.700 0.167 0.000 2.638 9 S HA 0.287 4.794 4.470 0.062 0.000 0.298 9 S C 1.082 175.712 174.600 0.050 0.000 1.111 9 S CA -1.005 57.240 58.200 0.074 0.000 1.027 9 S CB 3.101 66.324 63.200 0.038 0.000 1.064 9 S HN 0.347 9.031 8.310 0.213 -0.247 0.525 10 S N 4.213 119.931 115.700 0.029 0.000 2.374 10 S HA -0.363 4.118 4.470 0.018 0.000 0.227 10 S C 1.944 176.540 174.600 -0.007 0.000 1.037 10 S CA 4.566 62.774 58.200 0.013 0.000 1.024 10 S CB -0.234 62.973 63.200 0.012 0.000 0.861 10 S HN 0.628 8.955 8.310 0.029 0.000 0.456 11 E N 0.992 121.188 120.200 -0.006 0.000 2.072 11 E HA -0.255 4.084 4.350 -0.018 0.000 0.191 11 E C 2.180 178.754 176.600 -0.044 0.000 0.985 11 E CA 2.845 59.234 56.400 -0.018 0.000 0.801 11 E CB -0.422 29.273 29.700 -0.010 0.000 0.750 11 E HN -0.038 8.316 8.360 0.003 0.008 0.452 12 Q N 0.019 119.794 119.800 -0.042 0.000 2.046 12 Q HA -0.280 4.005 4.340 -0.091 0.000 0.200 12 Q C 2.843 178.695 176.000 -0.246 0.000 0.975 12 Q CA 3.239 58.986 55.803 -0.093 0.000 0.836 12 Q CB 0.171 28.916 28.738 0.011 0.000 0.896 12 Q HN -0.442 7.741 8.270 -0.009 0.082 0.428 13 L N -1.406 119.687 121.223 -0.217 0.000 2.083 13 L HA -0.347 3.614 4.340 -0.632 0.000 0.209 13 L C 1.960 178.719 176.870 -0.185 0.000 1.083 13 L CA 2.790 57.453 54.840 -0.294 0.000 0.752 13 L CB -0.458 41.549 42.059 -0.087 0.000 0.899 13 L HN 0.580 8.751 8.230 -0.099 0.000 0.433 14 A N -0.749 122.012 122.820 -0.098 0.000 1.877 14 A HA -0.347 3.960 4.320 -0.022 0.000 0.216 14 A C 2.012 179.560 177.584 -0.060 0.000 1.186 14 A CA 3.292 55.299 52.037 -0.050 0.000 0.620 14 A CB -0.968 18.016 19.000 -0.027 0.000 0.822 14 A HN 0.198 8.209 8.150 -0.083 0.090 0.443 15 R N -1.159 119.286 120.500 -0.091 0.000 2.073 15 R HA -0.268 4.054 4.340 -0.030 0.000 0.234 15 R C 2.428 178.670 176.300 -0.097 0.000 1.134 15 R CA 2.668 58.724 56.100 -0.072 0.000 0.952 15 R CB -0.317 29.940 30.300 -0.072 0.000 0.850 15 R HN -0.477 7.730 8.270 -0.104 0.000 0.433 16 L N -0.980 120.074 121.223 -0.282 0.000 2.042 16 L HA -0.437 3.785 4.340 -0.196 0.000 0.210 16 L C 2.308 179.093 176.870 -0.142 0.000 1.076 16 L CA 3.494 58.053 54.840 -0.468 0.000 0.749 16 L CB -0.561 40.602 42.059 -1.492 0.000 0.893 16 L HN 0.177 8.195 8.230 -0.353 0.000 0.432 17 K N -1.535 118.854 120.400 -0.018 0.000 2.097 17 K HA -0.382 4.182 4.320 0.406 0.000 0.206 17 K C 2.567 179.281 176.600 0.190 0.000 1.049 17 K CA 3.527 59.940 56.287 0.211 0.000 0.933 17 K CB -0.333 32.239 32.500 0.121 0.000 0.717 17 K HN 0.313 8.351 8.250 -0.152 0.120 0.442 18 R N -0.959 119.605 120.500 0.106 0.000 2.073 18 R HA -0.343 4.053 4.340 0.094 0.000 0.234 18 R C 2.799 179.185 176.300 0.144 0.000 1.134 18 R CA 3.663 59.823 56.100 0.100 0.000 0.952 18 R CB -0.152 30.182 30.300 0.055 0.000 0.850 18 R HN -0.270 7.931 8.270 0.050 0.098 0.433 19 E N -1.263 119.053 120.200 0.193 0.000 2.106 19 E HA -0.264 4.193 4.350 0.178 0.000 0.192 19 E C 2.154 178.985 176.600 0.385 0.000 0.984 19 E CA 2.474 59.040 56.400 0.277 0.000 0.806 19 E CB -0.393 29.530 29.700 0.371 0.000 0.750 19 E HN -0.420 8.036 8.360 0.159 0.000 0.458 20 F N 0.730 120.839 119.950 0.264 0.000 2.171 20 F HA -0.143 4.910 4.527 0.490 -0.232 0.300 20 F C 0.390 176.236 175.800 0.077 0.000 1.090 20 F CA 2.688 60.794 58.000 0.177 0.000 1.293 20 F CB 0.358 39.275 39.000 -0.139 0.000 1.013 20 F HN 0.025 8.520 8.300 0.455 0.077 0.486 21 N N -3.447 115.363 118.700 0.183 0.000 2.223 21 N HA -0.197 4.574 4.740 0.052 0.000 0.185 21 N C 0.907 176.389 175.510 -0.046 0.000 1.016 21 N CA 2.244 55.330 53.050 0.060 0.000 0.863 21 N CB -0.217 38.327 38.487 0.094 0.000 0.983 21 N HN -0.235 8.200 8.380 0.270 0.107 0.429 22 E N -3.172 117.017 120.200 -0.018 0.000 2.170 22 E HA -0.030 4.292 4.350 -0.045 0.000 0.191 22 E C -0.097 176.433 176.600 -0.117 0.000 0.981 22 E CA 1.273 57.647 56.400 -0.042 0.000 0.830 22 E CB 0.908 30.611 29.700 0.005 0.000 0.775 22 E HN -0.680 7.579 8.360 0.048 0.130 0.470 23 N N -2.590 116.014 118.700 -0.160 0.000 2.554 23 N HA 0.137 4.633 4.740 -0.408 0.000 0.271 23 N C -1.290 173.979 175.510 -0.403 0.000 1.081 23 N CA -0.099 52.770 53.050 -0.302 0.000 0.994 23 N CB 1.297 39.682 38.487 -0.170 0.000 1.641 23 N HN -0.518 7.723 8.380 -0.082 0.090 0.511 24 R N 1.770 121.780 120.500 -0.817 0.000 2.339 24 R HA -0.182 3.367 4.340 -1.319 0.000 0.199 24 R C -1.331 174.935 176.300 -0.057 0.000 1.018 24 R CA 1.575 57.195 56.100 -0.800 0.000 1.036 24 R CB 0.018 29.839 30.300 -0.798 0.000 0.899 24 R HN 0.407 8.118 8.270 -0.932 0.000 0.473 25 Y N -4.418 115.898 120.300 0.027 0.000 2.654 25 Y HA -0.027 4.540 4.550 0.029 0.000 0.328 25 Y C -0.684 174.999 175.900 -0.363 0.000 1.174 25 Y CA -1.762 56.302 58.100 -0.061 0.000 1.293 25 Y CB 1.301 39.723 38.460 -0.063 0.000 1.464 25 Y HN -0.756 7.277 8.280 -0.501 -0.055 0.559 26 L N -0.379 120.748 121.223 -0.160 0.000 2.493 26 L HA 0.221 4.319 4.340 -0.403 0.000 0.265 26 L C -0.810 175.979 176.870 -0.136 0.000 0.954 26 L CA -0.974 53.658 54.840 -0.346 0.000 0.844 26 L CB 2.844 44.565 42.059 -0.565 0.000 1.302 26 L HN -0.013 8.226 8.230 0.016 0.000 0.405 27 T N -0.261 114.229 114.554 -0.107 0.000 2.902 27 T HA 0.171 4.494 4.350 -0.044 0.000 0.280 27 T C 0.530 175.202 174.700 -0.047 0.000 0.992 27 T CA -2.109 59.958 62.100 -0.055 0.000 1.015 27 T CB 2.101 70.949 68.868 -0.035 0.000 1.044 27 T HN -0.193 7.969 8.240 -0.130 0.000 0.520 28 E N 2.813 122.997 120.200 -0.028 0.000 2.070 28 E HA -0.411 3.930 4.350 -0.015 0.000 0.197 28 E C 2.085 178.677 176.600 -0.013 0.000 1.004 28 E CA 4.888 61.278 56.400 -0.017 0.000 0.805 28 E CB -0.015 29.679 29.700 -0.011 0.000 0.744 28 E HN 0.574 8.919 8.360 -0.025 0.000 0.451 29 R N -2.312 118.179 120.500 -0.013 0.000 2.091 29 R HA -0.290 4.047 4.340 -0.004 0.000 0.238 29 R C 2.763 179.057 176.300 -0.010 0.000 1.136 29 R CA 3.082 59.177 56.100 -0.009 0.000 0.959 29 R CB -0.436 29.860 30.300 -0.007 0.000 0.856 29 R HN 0.108 8.369 8.270 -0.015 0.000 0.437 30 R N -1.418 119.069 120.500 -0.023 0.000 2.075 30 R HA -0.328 4.006 4.340 -0.010 0.000 0.232 30 R C 2.449 178.738 176.300 -0.018 0.000 1.126 30 R CA 3.828 59.912 56.100 -0.026 0.000 0.963 30 R CB -0.227 30.036 30.300 -0.062 0.000 0.858 30 R HN -0.223 7.936 8.270 -0.030 0.093 0.435 31 R N -0.004 120.481 120.500 -0.025 0.000 2.080 31 R HA -0.416 3.932 4.340 0.014 0.000 0.236 31 R C 2.237 178.550 176.300 0.021 0.000 1.137 31 R CA 4.170 60.271 56.100 0.003 0.000 0.943 31 R CB -0.181 30.122 30.300 0.005 0.000 0.846 31 R HN 0.317 8.564 8.270 -0.038 0.000 0.431 32 Q N -1.194 118.614 119.800 0.013 0.000 2.119 32 Q HA -0.233 4.121 4.340 0.022 0.000 0.201 32 Q C 3.336 179.345 176.000 0.015 0.000 0.972 32 Q CA 3.093 58.906 55.803 0.016 0.000 0.847 32 Q CB -0.275 28.469 28.738 0.011 0.000 0.903 32 Q HN -0.256 8.017 8.270 0.005 0.000 0.433 33 Q N 0.613 120.420 119.800 0.011 0.000 2.046 33 Q HA -0.247 4.098 4.340 0.010 0.000 0.200 33 Q C 2.517 178.526 176.000 0.015 0.000 0.975 33 Q CA 2.987 58.797 55.803 0.011 0.000 0.836 33 Q CB 0.053 28.795 28.738 0.008 0.000 0.896 33 Q HN -0.053 8.046 8.270 0.007 0.175 0.428 34 L N -0.986 120.249 121.223 0.020 0.000 2.046 34 L HA -0.417 3.932 4.340 0.016 0.000 0.208 34 L C 1.903 178.788 176.870 0.026 0.000 1.077 34 L CA 3.493 58.347 54.840 0.023 0.000 0.747 34 L CB -0.185 41.898 42.059 0.039 0.000 0.896 34 L HN 0.490 8.623 8.230 0.020 0.109 0.432 35 S N -0.919 114.803 115.700 0.036 0.000 2.356 35 S HA -0.374 4.166 4.470 0.053 -0.038 0.223 35 S C 2.173 176.790 174.600 0.027 0.000 1.032 35 S CA 3.581 61.806 58.200 0.041 0.000 1.005 35 S CB -0.833 62.394 63.200 0.045 0.000 0.867 35 S HN -0.203 8.129 8.310 0.037 0.000 0.449 36 S N 1.971 117.683 115.700 0.020 0.000 2.387 36 S HA -0.215 4.263 4.470 0.013 0.000 0.226 36 S C 1.637 176.243 174.600 0.011 0.000 1.026 36 S CA 2.758 60.966 58.200 0.014 0.000 0.972 36 S CB -0.042 63.165 63.200 0.011 0.000 0.814 36 S HN -0.243 8.080 8.310 0.021 0.000 0.477 37 E N 1.309 121.515 120.200 0.011 0.000 2.015 37 E HA -0.147 4.207 4.350 0.006 0.000 0.191 37 E C 1.701 178.305 176.600 0.005 0.000 0.991 37 E CA 2.139 58.543 56.400 0.007 0.000 0.802 37 E CB 0.315 30.018 29.700 0.006 0.000 0.759 37 E HN -0.122 8.137 8.360 0.013 0.109 0.447 38 L N -3.926 117.301 121.223 0.007 0.000 2.249 38 L HA 0.096 4.437 4.340 0.002 0.000 0.207 38 L C 0.866 177.744 176.870 0.012 0.000 1.090 38 L CA 0.755 55.599 54.840 0.007 0.000 0.802 38 L CB 0.973 43.035 42.059 0.005 0.000 0.947 38 L HN -0.196 8.039 8.230 0.009 0.000 0.453 39 G N -2.369 106.441 108.800 0.017 0.000 2.427 39 G HA2 -0.315 3.699 3.960 0.012 0.000 0.193 39 G HA3 -0.315 3.649 3.960 0.007 0.000 0.193 39 G C -1.418 173.492 174.900 0.018 0.000 1.086 39 G CA -0.240 44.868 45.100 0.013 0.000 0.818 39 G HN -0.221 7.982 8.290 0.020 0.099 0.490 40 L N -2.964 118.282 121.223 0.038 0.000 2.279 40 L HA 0.247 4.598 4.340 0.017 0.000 0.262 40 L C -1.347 175.558 176.870 0.058 0.000 1.019 40 L CA -2.930 51.942 54.840 0.054 0.000 0.823 40 L CB 3.384 45.526 42.059 0.139 0.000 1.358 40 L HN -0.584 7.563 8.230 0.041 0.107 0.432 41 N N -0.130 118.606 118.700 0.061 0.000 2.488 41 N HA -0.004 4.764 4.740 0.046 0.000 0.274 41 N C 0.835 176.403 175.510 0.097 0.000 1.111 41 N CA 0.000 53.087 53.050 0.062 0.000 0.974 41 N CB 0.985 39.499 38.487 0.045 0.000 1.089 41 N HN 0.146 8.554 8.380 0.047 0.000 0.465 42 E N 5.805 126.051 120.200 0.078 0.000 2.130 42 E HA -0.470 3.936 4.350 0.093 0.000 0.196 42 E C 1.515 178.182 176.600 0.111 0.000 0.998 42 E CA 4.015 60.467 56.400 0.086 0.000 0.806 42 E CB 0.066 29.801 29.700 0.058 0.000 0.738 42 E HN 0.704 9.099 8.360 0.058 0.000 0.459 43 A N -1.737 121.143 122.820 0.101 0.000 1.933 43 A HA -0.178 4.205 4.320 0.105 0.000 0.218 43 A C 2.233 179.916 177.584 0.165 0.000 1.175 43 A CA 2.975 55.078 52.037 0.111 0.000 0.628 43 A CB -1.027 18.023 19.000 0.082 0.000 0.814 43 A HN 0.276 8.457 8.150 0.082 0.019 0.444 44 Q N -1.478 118.438 119.800 0.193 0.000 2.079 44 Q HA -0.298 4.218 4.340 0.293 0.000 0.200 44 Q C 2.570 178.816 176.000 0.409 0.000 0.974 44 Q CA 3.017 59.009 55.803 0.315 0.000 0.840 44 Q CB 0.060 28.984 28.738 0.311 0.000 0.898 44 Q HN -0.440 7.803 8.270 0.155 0.119 0.430 45 I N 0.474 121.233 120.570 0.316 0.000 2.226 45 I HA -0.542 3.774 4.170 0.244 0.000 0.245 45 I C 1.637 178.000 176.117 0.410 0.000 1.100 45 I CA 4.240 65.723 61.300 0.304 0.000 1.374 45 I CB -0.403 37.723 38.000 0.210 0.000 1.057 45 I HN -0.054 8.308 8.210 0.254 0.000 0.413 46 K N 0.115 120.687 120.400 0.287 0.000 2.032 46 K HA -0.311 4.166 4.320 0.261 0.000 0.209 46 K C 2.345 179.118 176.600 0.288 0.000 1.048 46 K CA 3.137 59.577 56.287 0.255 0.000 0.927 46 K CB -0.366 32.226 32.500 0.154 0.000 0.712 46 K HN -0.214 8.172 8.250 0.226 0.000 0.441 47 I N -1.139 119.587 120.570 0.259 0.000 2.315 47 I HA -0.452 3.818 4.170 0.166 0.000 0.248 47 I C 1.551 177.803 176.117 0.226 0.000 1.117 47 I CA 3.642 65.071 61.300 0.214 0.000 1.404 47 I CB -0.203 37.911 38.000 0.191 0.000 1.071 47 I HN -0.448 7.913 8.210 0.252 0.000 0.419 48 W N 1.020 122.377 121.300 0.095 0.000 2.358 48 W HA -0.460 4.157 4.660 -0.070 0.000 0.303 48 W C 1.763 178.236 176.519 -0.077 0.000 1.208 48 W CA 4.634 61.947 57.345 -0.055 0.000 1.274 48 W CB 0.098 29.414 29.460 -0.240 0.000 1.138 48 W HN -0.089 8.275 8.180 0.463 0.094 0.515 49 F N -1.555 118.538 119.950 0.238 0.000 2.146 49 F HA -0.573 3.950 4.527 -0.008 0.000 0.298 49 F C 2.075 177.898 175.800 0.040 0.000 1.096 49 F CA 5.084 63.177 58.000 0.155 0.000 1.275 49 F CB 0.192 39.395 39.000 0.338 0.000 1.008 49 F HN -0.013 8.711 8.300 0.707 0.000 0.480 50 Q N -0.341 119.607 119.800 0.247 0.000 2.124 50 Q HA -0.488 3.971 4.340 0.198 0.000 0.202 50 Q C 2.332 178.343 176.000 0.019 0.000 0.977 50 Q CA 3.584 59.475 55.803 0.148 0.000 0.850 50 Q CB -0.175 28.640 28.738 0.129 0.000 0.901 50 Q HN 0.043 8.491 8.270 0.298 0.000 0.429 51 N N -0.962 117.688 118.700 -0.084 0.000 2.216 51 N HA -0.244 4.437 4.740 -0.098 0.000 0.183 51 N C 2.199 177.517 175.510 -0.321 0.000 1.017 51 N CA 3.083 56.028 53.050 -0.176 0.000 0.861 51 N CB 0.240 38.612 38.487 -0.192 0.000 0.986 51 N HN 0.085 8.314 8.380 -0.061 0.114 0.428 52 K N -0.277 119.775 120.400 -0.581 0.000 2.148 52 K HA -0.251 3.585 4.320 -0.807 0.000 0.204 52 K C 2.340 178.703 176.600 -0.395 0.000 1.050 52 K CA 2.216 57.986 56.287 -0.860 0.000 0.942 52 K CB -0.204 31.223 32.500 -1.790 0.000 0.724 52 K HN -0.168 7.628 8.250 -0.623 0.080 0.446 53 R N -1.453 119.034 120.500 -0.021 0.000 2.115 53 R HA -0.216 4.363 4.340 0.398 0.000 0.230 53 R C 1.695 178.042 176.300 0.078 0.000 1.111 53 R CA 2.723 58.949 56.100 0.210 0.000 0.976 53 R CB 0.076 30.541 30.300 0.274 0.000 0.870 53 R HN -0.141 8.093 8.270 -0.033 0.016 0.445 54 A N -3.177 119.644 122.820 0.001 0.000 2.121 54 A HA -0.073 4.258 4.320 0.018 0.000 0.218 54 A C 0.695 178.259 177.584 -0.034 0.000 1.154 54 A CA 2.163 54.194 52.037 -0.010 0.000 0.679 54 A CB -0.444 18.541 19.000 -0.025 0.000 0.795 54 A HN -0.535 7.479 8.150 -0.034 0.116 0.458 55 K N -3.064 117.291 120.400 -0.075 0.000 2.155 55 K HA -0.241 4.034 4.320 -0.075 0.000 0.203 55 K C 1.463 178.042 176.600 -0.035 0.000 1.052 55 K CA 2.371 58.608 56.287 -0.084 0.000 0.948 55 K CB 0.067 32.470 32.500 -0.162 0.000 0.728 55 K HN -0.658 7.357 8.250 -0.110 0.168 0.448 56 I N -2.226 118.347 120.570 0.006 0.000 2.364 56 I HA -0.262 3.916 4.170 0.014 0.000 0.241 56 I C 0.138 176.270 176.117 0.025 0.000 1.082 56 I CA 1.320 62.638 61.300 0.029 0.000 1.401 56 I CB 0.913 38.957 38.000 0.074 0.000 1.126 56 I HN -0.795 7.409 8.210 0.021 0.019 0.429 57 K N 0.489 120.911 120.400 0.038 0.000 2.273 57 K HA 0.076 4.412 4.320 0.026 0.000 0.287 57 K C 0.107 176.720 176.600 0.021 0.000 1.089 57 K CA 0.047 56.354 56.287 0.033 0.000 0.909 57 K CB -0.651 31.879 32.500 0.050 0.000 1.123 57 K HN -0.526 7.756 8.250 0.055 0.000 0.473 58 K N 3.568 123.975 120.400 0.012 0.000 2.102 58 K HA 0.098 4.420 4.320 0.004 0.000 0.208 58 K C 0.540 177.145 176.600 0.008 0.000 1.027 58 K CA 1.141 57.432 56.287 0.006 0.000 0.958 58 K CB 0.442 32.943 32.500 0.001 0.000 0.819 58 K HN 0.168 8.425 8.250 0.012 0.000 0.453 59 S N 0.000 115.705 115.700 0.008 0.000 2.498 59 S HA 0.000 4.476 4.470 0.009 0.000 0.327 59 S CA 0.000 58.205 58.200 0.008 0.000 1.107 59 S CB 0.000 63.203 63.200 0.005 0.000 0.593 59 S HN 0.000 8.314 8.310 0.007 0.000 0.517