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 1pra_1_A DATA FIRST_RESID 1 DATA SEQUENCE SISSRVKSKR IQLGLNQAEL AQKVGTTQQS IEQLENGKTK RPRFLPELAS DATA SEQUENCE ALGVSVDWLL NGTSDSNVR 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 S HA 0.000 4.433 4.470 -0.062 0.000 0.000 1 S C 0.000 174.549 174.600 -0.086 0.000 0.000 1 S CA 0.000 58.166 58.200 -0.057 0.000 0.000 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.000 2 I N 2.095 122.608 120.570 -0.094 0.000 2.069 2 I HA -0.338 3.724 4.170 -0.180 0.000 0.237 2 I C 0.949 177.023 176.117 -0.071 0.000 1.053 2 I CA 2.686 63.920 61.300 -0.111 0.000 1.311 2 I CB 0.298 38.246 38.000 -0.086 0.000 1.030 2 I HN 0.263 8.426 8.210 -0.078 0.000 0.398 3 S N -0.769 114.912 115.700 -0.032 0.000 2.383 3 S HA -0.380 4.226 4.470 0.006 -0.132 0.229 3 S C 2.320 176.921 174.600 0.002 0.000 1.030 3 S CA 3.128 61.326 58.200 -0.005 0.000 1.002 3 S CB -1.018 62.184 63.200 0.004 0.000 0.829 3 S HN 0.478 8.770 8.310 -0.030 0.000 0.467 4 S N 1.234 116.929 115.700 -0.008 0.000 2.374 4 S HA -0.296 4.184 4.470 0.017 0.000 0.227 4 S C 2.115 176.731 174.600 0.028 0.000 1.037 4 S CA 3.223 61.427 58.200 0.007 0.000 1.024 4 S CB -0.453 62.747 63.200 -0.000 0.000 0.861 4 S HN 0.317 8.600 8.310 -0.021 0.014 0.456 5 R N 0.554 121.051 120.500 -0.005 0.000 2.070 5 R HA -0.332 4.093 4.340 0.142 0.000 0.232 5 R C 2.431 178.824 176.300 0.156 0.000 1.138 5 R CA 2.984 59.113 56.100 0.048 0.000 0.936 5 R CB -0.261 29.877 30.300 -0.269 0.000 0.839 5 R HN -0.470 7.652 8.270 -0.057 0.114 0.429 6 V N 0.900 120.871 119.914 0.094 0.000 2.233 6 V HA -0.534 3.701 4.120 0.192 0.000 0.247 6 V C 1.892 178.045 176.094 0.097 0.000 1.050 6 V CA 4.734 67.108 62.300 0.123 0.000 1.010 6 V CB -0.605 31.268 31.823 0.083 0.000 0.637 6 V HN -0.318 7.885 8.190 0.021 0.000 0.444 7 K N -0.701 119.737 120.400 0.064 0.000 2.009 7 K HA -0.413 3.932 4.320 0.041 0.000 0.210 7 K C 2.203 178.836 176.600 0.054 0.000 1.049 7 K CA 3.409 59.724 56.287 0.047 0.000 0.929 7 K CB -0.439 32.080 32.500 0.031 0.000 0.714 7 K HN 0.377 8.552 8.250 0.051 0.106 0.440 8 S N -0.893 114.847 115.700 0.066 0.000 2.365 8 S HA -0.336 4.164 4.470 0.051 0.000 0.225 8 S C 1.747 176.393 174.600 0.076 0.000 1.039 8 S CA 3.920 62.162 58.200 0.070 0.000 1.033 8 S CB -0.337 62.915 63.200 0.086 0.000 0.887 8 S HN 0.278 8.515 8.310 0.068 0.113 0.447 9 K N 0.807 121.274 120.400 0.112 0.000 2.057 9 K HA -0.313 4.047 4.320 0.066 0.000 0.207 9 K C 2.141 178.773 176.600 0.053 0.000 1.049 9 K CA 2.644 58.984 56.287 0.090 0.000 0.931 9 K CB -0.283 32.301 32.500 0.139 0.000 0.714 9 K HN -0.037 8.301 8.250 0.148 0.000 0.440 10 R N -1.002 119.531 120.500 0.054 0.000 2.096 10 R HA -0.384 3.972 4.340 0.027 0.000 0.240 10 R C 2.224 178.537 176.300 0.022 0.000 1.139 10 R CA 3.735 59.855 56.100 0.032 0.000 0.952 10 R CB -0.219 30.098 30.300 0.029 0.000 0.854 10 R HN 0.032 8.166 8.270 0.071 0.178 0.436 11 I N -0.766 119.819 120.570 0.025 0.000 2.142 11 I HA -0.330 3.848 4.170 0.014 0.000 0.240 11 I C 3.049 179.175 176.117 0.015 0.000 1.078 11 I CA 2.051 63.362 61.300 0.018 0.000 1.343 11 I CB -1.408 36.604 38.000 0.021 0.000 1.046 11 I HN 0.395 8.554 8.210 0.034 0.071 0.405 12 Q N -0.860 118.950 119.800 0.018 0.000 2.096 12 Q HA -0.336 4.008 4.340 0.008 0.000 0.204 12 Q C 2.852 178.853 176.000 0.002 0.000 0.982 12 Q CA 2.377 58.185 55.803 0.009 0.000 0.850 12 Q CB -0.219 28.524 28.738 0.009 0.000 0.901 12 Q HN 0.150 8.437 8.270 0.027 0.000 0.422 13 L N -4.241 116.984 121.223 0.003 0.000 2.265 13 L HA -0.195 4.140 4.340 -0.007 0.000 0.215 13 L C 0.793 177.662 176.870 -0.001 0.000 1.117 13 L CA 1.121 55.960 54.840 -0.001 0.000 0.782 13 L CB -0.180 41.880 42.059 0.001 0.000 0.914 13 L HN 0.203 8.260 8.230 0.010 0.178 0.441 14 G N -2.000 106.801 108.800 0.002 0.000 2.198 14 G HA2 -0.317 3.709 3.960 0.002 0.000 0.257 14 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.257 14 G C -0.594 174.306 174.900 -0.000 0.000 1.042 14 G CA 0.293 45.393 45.100 0.001 0.000 0.791 14 G HN -0.261 7.836 8.290 0.005 0.196 0.502 15 L N -2.778 118.446 121.223 0.001 0.000 2.303 15 L HA 0.437 4.912 4.340 -0.004 -0.137 0.266 15 L C -1.419 175.450 176.870 -0.001 0.000 1.011 15 L CA -1.773 53.066 54.840 -0.002 0.000 0.818 15 L CB 3.536 45.593 42.059 -0.004 0.000 1.326 15 L HN -0.431 7.788 8.230 0.004 0.013 0.435 16 N N -1.543 117.154 118.700 -0.006 0.000 2.525 16 N HA 0.275 5.013 4.740 -0.003 0.000 0.288 16 N C 0.888 176.389 175.510 -0.014 0.000 1.242 16 N CA -1.248 51.798 53.050 -0.007 0.000 0.905 16 N CB 2.371 40.853 38.487 -0.008 0.000 1.258 16 N HN -0.220 8.397 8.380 -0.008 -0.242 0.551 17 Q N -0.250 119.541 119.800 -0.016 0.000 2.135 17 Q HA -0.377 3.946 4.340 -0.029 0.000 0.204 17 Q C 1.954 177.930 176.000 -0.040 0.000 0.981 17 Q CA 4.597 60.384 55.803 -0.027 0.000 0.856 17 Q CB -0.095 28.629 28.738 -0.023 0.000 0.902 17 Q HN 0.655 8.919 8.270 -0.011 0.000 0.425 18 A N -1.377 121.424 122.820 -0.032 0.000 1.855 18 A HA -0.273 4.021 4.320 -0.044 0.000 0.215 18 A C 1.672 179.233 177.584 -0.037 0.000 1.191 18 A CA 3.571 55.586 52.037 -0.036 0.000 0.613 18 A CB -0.909 18.076 19.000 -0.025 0.000 0.829 18 A HN 0.235 8.650 8.150 -0.024 -0.279 0.442 19 E N -0.647 119.536 120.200 -0.028 0.000 2.049 19 E HA -0.393 3.942 4.350 -0.024 0.000 0.198 19 E C 2.337 178.917 176.600 -0.034 0.000 1.007 19 E CA 2.833 59.218 56.400 -0.026 0.000 0.809 19 E CB -0.228 29.461 29.700 -0.018 0.000 0.749 19 E HN -0.814 7.740 8.360 -0.023 -0.207 0.450 20 L N -0.341 120.860 121.223 -0.037 0.000 2.013 20 L HA -0.487 3.833 4.340 -0.034 0.000 0.212 20 L C 1.135 177.956 176.870 -0.080 0.000 1.073 20 L CA 3.905 58.717 54.840 -0.047 0.000 0.753 20 L CB -0.178 41.857 42.059 -0.040 0.000 0.890 20 L HN 0.192 8.403 8.230 -0.031 0.000 0.432 21 A N -1.722 121.038 122.820 -0.100 0.000 1.892 21 A HA -0.489 3.704 4.320 -0.212 0.000 0.218 21 A C 2.282 179.805 177.584 -0.102 0.000 1.188 21 A CA 3.221 55.175 52.037 -0.138 0.000 0.631 21 A CB -0.911 18.017 19.000 -0.119 0.000 0.822 21 A HN 0.337 8.264 8.150 -0.083 0.173 0.447 22 Q N -2.548 117.213 119.800 -0.064 0.000 2.084 22 Q HA -0.359 3.955 4.340 -0.043 0.000 0.202 22 Q C 2.927 178.905 176.000 -0.037 0.000 0.978 22 Q CA 2.939 58.715 55.803 -0.044 0.000 0.844 22 Q CB -0.019 28.701 28.738 -0.031 0.000 0.898 22 Q HN 0.069 8.236 8.270 -0.058 0.069 0.426 23 K N -1.335 119.044 120.400 -0.036 0.000 2.097 23 K HA -0.248 4.063 4.320 -0.016 0.000 0.206 23 K C 2.255 178.841 176.600 -0.023 0.000 1.049 23 K CA 2.440 58.713 56.287 -0.024 0.000 0.933 23 K CB -0.158 32.330 32.500 -0.019 0.000 0.717 23 K HN 0.078 8.129 8.250 -0.040 0.175 0.442 24 V N -4.406 115.480 119.914 -0.047 0.000 2.453 24 V HA -0.201 3.915 4.120 -0.007 0.000 0.247 24 V C 0.747 176.822 176.094 -0.031 0.000 1.048 24 V CA 1.518 63.788 62.300 -0.050 0.000 1.049 24 V CB 0.595 32.327 31.823 -0.152 0.000 0.672 24 V HN 0.101 8.134 8.190 -0.069 0.116 0.457 25 G N -1.787 106.985 108.800 -0.046 0.000 2.270 25 G HA2 -0.270 3.741 3.960 -0.024 0.000 0.224 25 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.224 25 G C -0.930 173.951 174.900 -0.030 0.000 1.079 25 G CA 0.187 45.273 45.100 -0.023 0.000 0.807 25 G HN -0.014 8.038 8.290 -0.066 0.199 0.492 26 T N -0.113 114.390 114.554 -0.084 0.000 2.591 26 T HA 0.371 4.700 4.350 -0.034 0.000 0.274 26 T C -1.904 172.738 174.700 -0.097 0.000 0.945 26 T CA -1.722 60.321 62.100 -0.095 0.000 1.087 26 T CB 1.394 70.139 68.868 -0.205 0.000 1.416 26 T HN 0.128 8.192 8.240 -0.106 0.112 0.514 27 T N 0.794 115.290 114.554 -0.097 0.000 2.888 27 T HA 0.342 4.658 4.350 -0.057 0.000 0.284 27 T C 0.709 175.354 174.700 -0.091 0.000 1.017 27 T CA -1.592 60.467 62.100 -0.068 0.000 1.022 27 T CB 2.846 71.695 68.868 -0.031 0.000 1.013 27 T HN -0.046 8.133 8.240 -0.101 0.000 0.465 28 Q N 4.810 124.569 119.800 -0.067 0.000 2.133 28 Q HA -0.525 3.766 4.340 -0.081 0.000 0.208 28 Q C 1.928 177.899 176.000 -0.049 0.000 0.991 28 Q CA 4.441 60.207 55.803 -0.061 0.000 0.867 28 Q CB -0.263 28.452 28.738 -0.039 0.000 0.911 28 Q HN 0.633 8.871 8.270 -0.052 0.000 0.417 29 Q N -2.253 117.529 119.800 -0.030 0.000 2.077 29 Q HA -0.314 4.023 4.340 -0.005 0.000 0.206 29 Q C 2.367 178.368 176.000 0.001 0.000 0.989 29 Q CA 3.696 59.493 55.803 -0.009 0.000 0.853 29 Q CB -0.678 28.061 28.738 0.001 0.000 0.907 29 Q HN 0.519 8.764 8.270 -0.028 0.009 0.418 30 S N -0.526 115.166 115.700 -0.014 0.000 2.368 30 S HA -0.261 4.275 4.470 0.110 0.000 0.225 30 S C 2.007 176.603 174.600 -0.006 0.000 1.030 30 S CA 3.956 62.171 58.200 0.024 0.000 0.999 30 S CB -0.651 62.529 63.200 -0.033 0.000 0.844 30 S HN -0.151 8.015 8.310 -0.041 0.120 0.459 31 I N 1.388 121.883 120.570 -0.126 0.000 2.179 31 I HA -0.365 3.734 4.170 -0.119 0.000 0.242 31 I C 1.849 177.962 176.117 -0.007 0.000 1.088 31 I CA 2.045 63.283 61.300 -0.104 0.000 1.357 31 I CB -1.071 36.849 38.000 -0.134 0.000 1.051 31 I HN -0.977 7.056 8.210 -0.142 0.092 0.409 32 E N 0.745 120.941 120.200 -0.007 0.000 2.085 32 E HA -0.543 3.859 4.350 0.008 -0.047 0.194 32 E C 1.966 178.583 176.600 0.029 0.000 0.994 32 E CA 3.792 60.198 56.400 0.009 0.000 0.801 32 E CB -0.243 29.459 29.700 0.003 0.000 0.743 32 E HN 0.438 8.651 8.360 -0.025 0.132 0.453 33 Q N 0.050 119.877 119.800 0.044 0.000 2.077 33 Q HA -0.362 4.004 4.340 0.043 0.000 0.206 33 Q C 2.202 178.248 176.000 0.077 0.000 0.989 33 Q CA 3.433 59.273 55.803 0.061 0.000 0.853 33 Q CB -0.097 28.689 28.738 0.080 0.000 0.907 33 Q HN 0.159 8.453 8.270 0.039 0.000 0.418 34 L N -0.717 120.579 121.223 0.122 0.000 2.017 34 L HA -0.365 4.042 4.340 0.112 0.000 0.208 34 L C 2.159 179.073 176.870 0.073 0.000 1.073 34 L CA 3.258 58.177 54.840 0.132 0.000 0.745 34 L CB -0.248 41.959 42.059 0.248 0.000 0.894 34 L HN -0.081 8.161 8.230 0.140 0.073 0.432 35 E N -2.004 118.229 120.200 0.055 0.000 2.070 35 E HA -0.373 3.996 4.350 0.031 0.000 0.197 35 E C 2.287 178.901 176.600 0.022 0.000 1.004 35 E CA 2.265 58.684 56.400 0.032 0.000 0.805 35 E CB -0.294 29.420 29.700 0.023 0.000 0.744 35 E HN 0.347 8.633 8.360 0.057 0.109 0.451 36 N N -3.748 114.965 118.700 0.022 0.000 2.550 36 N HA -0.159 4.587 4.740 0.010 0.000 0.186 36 N C 0.938 176.456 175.510 0.013 0.000 1.110 36 N CA -0.074 52.985 53.050 0.015 0.000 0.912 36 N CB 0.180 38.675 38.487 0.014 0.000 0.968 36 N HN -0.089 8.307 8.380 0.027 0.000 0.448 37 G N -0.403 108.409 108.800 0.019 0.000 2.212 37 G HA2 -0.411 3.639 3.960 0.015 0.000 0.255 37 G HA3 -0.411 3.550 3.960 0.003 0.000 0.255 37 G C -0.260 174.645 174.900 0.010 0.000 1.062 37 G CA 0.404 45.511 45.100 0.011 0.000 0.815 37 G HN -0.237 7.863 8.290 0.029 0.208 0.497 38 K N -2.310 118.101 120.400 0.019 0.000 2.596 38 K HA 0.109 4.433 4.320 0.007 0.000 0.211 38 K C -0.713 175.894 176.600 0.012 0.000 1.046 38 K CA 0.087 56.382 56.287 0.015 0.000 1.202 38 K CB 0.182 32.693 32.500 0.019 0.000 0.925 38 K HN 0.023 8.398 8.250 0.029 -0.107 0.486 39 T N -0.553 114.004 114.554 0.006 0.000 2.864 39 T HA 0.222 4.563 4.350 -0.014 0.000 0.299 39 T C -0.593 174.091 174.700 -0.027 0.000 1.166 39 T CA -1.350 60.742 62.100 -0.014 0.000 1.007 39 T CB 1.284 70.139 68.868 -0.022 0.000 1.219 39 T HN -0.790 7.363 8.240 0.006 0.091 0.506 40 K N 1.241 121.616 120.400 -0.042 0.000 2.190 40 K HA 0.025 4.324 4.320 -0.036 0.000 0.202 40 K C -0.036 176.527 176.600 -0.061 0.000 1.045 40 K CA 0.812 57.072 56.287 -0.044 0.000 0.976 40 K CB 0.650 33.128 32.500 -0.038 0.000 0.849 40 K HN 0.291 8.513 8.250 -0.047 0.000 0.468 41 R N -0.434 120.014 120.500 -0.086 0.000 2.502 41 R HA 0.346 4.625 4.340 -0.102 0.000 0.298 41 R C -2.786 173.393 176.300 -0.202 0.000 1.018 41 R CA -2.404 53.627 56.100 -0.115 0.000 0.899 41 R CB 1.963 32.207 30.300 -0.092 0.000 1.181 41 R HN -0.216 8.001 8.270 -0.088 0.000 0.444 42 P HA 0.274 4.267 4.420 -0.713 0.000 0.276 42 P C 0.501 177.439 177.300 -0.604 0.000 1.230 42 P CA -0.653 62.047 63.100 -0.666 0.000 0.776 42 P CB 1.675 32.880 31.700 -0.824 0.000 0.888 43 R N 2.908 123.022 120.500 -0.644 0.000 2.091 43 R HA -0.279 3.936 4.340 -0.208 0.000 0.238 43 R C 1.190 177.347 176.300 -0.239 0.000 1.136 43 R CA 2.397 58.299 56.100 -0.330 0.000 0.959 43 R CB -0.566 29.629 30.300 -0.174 0.000 0.856 43 R HN 0.463 8.289 8.270 -0.740 0.000 0.437 44 F N -4.080 115.877 119.950 0.010 0.000 2.740 44 F HA 0.381 4.987 4.527 0.013 -0.071 0.294 44 F C -0.278 175.533 175.800 0.018 0.000 1.225 44 F CA -3.273 54.735 58.000 0.013 0.000 1.426 44 F CB -2.355 36.653 39.000 0.013 0.000 1.021 44 F HN -0.214 7.164 8.300 -1.515 0.013 0.508 45 L N 2.764 123.991 121.223 0.005 0.000 1.971 45 L HA -0.339 4.052 4.340 0.085 0.000 0.215 45 L C -0.280 176.649 176.870 0.099 0.000 1.072 45 L CA 5.405 60.276 54.840 0.051 0.000 0.758 45 L CB -2.685 39.371 42.059 -0.006 0.000 0.889 45 L HN -0.696 7.365 8.230 -0.110 0.103 0.433 46 P HA -0.221 4.240 4.420 0.068 0.000 0.216 46 P C 1.665 179.019 177.300 0.090 0.000 1.153 46 P CA 3.018 66.162 63.100 0.073 0.000 0.844 46 P CB -0.571 31.160 31.700 0.052 0.000 0.787 47 E N -0.944 119.326 120.200 0.117 0.000 2.085 47 E HA -0.297 4.099 4.350 0.077 0.000 0.194 47 E C 2.591 179.257 176.600 0.109 0.000 0.994 47 E CA 3.201 59.668 56.400 0.112 0.000 0.801 47 E CB -0.640 29.147 29.700 0.145 0.000 0.743 47 E HN -0.008 8.431 8.360 0.131 0.000 0.453 48 L N 0.008 121.331 121.223 0.167 0.000 2.005 48 L HA -0.306 4.090 4.340 0.095 0.000 0.207 48 L C 1.330 178.270 176.870 0.118 0.000 1.072 48 L CA 2.505 57.434 54.840 0.147 0.000 0.744 48 L CB -1.063 41.136 42.059 0.234 0.000 0.895 48 L HN 0.234 8.498 8.230 0.234 0.107 0.433 49 A N -1.408 121.486 122.820 0.123 0.000 1.892 49 A HA -0.431 3.971 4.320 0.137 0.000 0.218 49 A C 2.030 179.656 177.584 0.070 0.000 1.188 49 A CA 3.230 55.333 52.037 0.109 0.000 0.631 49 A CB -0.635 18.427 19.000 0.103 0.000 0.822 49 A HN 0.342 8.572 8.150 0.133 0.000 0.447 50 S N -1.182 114.552 115.700 0.058 0.000 2.355 50 S HA -0.333 4.152 4.470 0.025 0.000 0.222 50 S C 1.857 176.474 174.600 0.027 0.000 1.031 50 S CA 2.593 60.814 58.200 0.035 0.000 0.993 50 S CB 0.164 63.384 63.200 0.033 0.000 0.859 50 S HN 0.091 8.333 8.310 0.068 0.108 0.453 51 A N 1.458 124.298 122.820 0.034 0.000 1.892 51 A HA -0.251 4.076 4.320 0.011 0.000 0.218 51 A C 1.809 179.404 177.584 0.019 0.000 1.188 51 A CA 2.644 54.693 52.037 0.021 0.000 0.631 51 A CB -0.091 18.919 19.000 0.016 0.000 0.822 51 A HN -0.118 7.947 8.150 0.046 0.113 0.447 52 L N -3.969 117.274 121.223 0.034 0.000 2.209 52 L HA -0.099 4.250 4.340 0.015 0.000 0.207 52 L C 1.099 177.964 176.870 -0.009 0.000 1.094 52 L CA 0.363 55.217 54.840 0.023 0.000 0.790 52 L CB 0.296 42.391 42.059 0.060 0.000 0.932 52 L HN -0.224 8.037 8.230 0.053 0.000 0.447 53 G N -0.226 108.571 108.800 -0.005 0.000 2.370 53 G HA2 -0.348 3.611 3.960 -0.014 0.000 0.268 53 G HA3 -0.348 3.589 3.960 -0.038 0.000 0.268 53 G C -0.967 173.892 174.900 -0.068 0.000 1.122 53 G CA 0.286 45.369 45.100 -0.029 0.000 0.963 53 G HN 0.108 8.220 8.290 0.018 0.188 0.500 54 V N -6.059 113.829 119.914 -0.043 0.000 3.164 54 V HA 0.508 4.534 4.120 -0.157 0.000 0.313 54 V C -1.713 174.399 176.094 0.030 0.000 1.188 54 V CA -3.399 58.854 62.300 -0.080 0.000 1.058 54 V CB 2.539 34.277 31.823 -0.141 0.000 1.110 54 V HN -0.261 7.825 8.190 0.010 0.110 0.453 55 S N -1.604 114.138 115.700 0.070 0.000 2.586 55 S HA 0.108 4.622 4.470 0.073 0.000 0.274 55 S C 1.032 175.738 174.600 0.175 0.000 1.281 55 S CA -0.995 57.270 58.200 0.109 0.000 1.035 55 S CB 1.349 64.607 63.200 0.097 0.000 0.962 55 S HN -0.219 8.117 8.310 0.043 0.000 0.512 56 V N 4.206 124.192 119.914 0.121 0.000 2.324 56 V HA -0.490 3.701 4.120 0.118 0.000 0.250 56 V C 1.621 177.780 176.094 0.109 0.000 1.060 56 V CA 4.494 66.858 62.300 0.106 0.000 1.042 56 V CB -0.278 31.584 31.823 0.065 0.000 0.650 56 V HN 0.678 8.921 8.190 0.089 0.000 0.450 57 D N -1.572 118.893 120.400 0.109 0.000 2.133 57 D HA -0.279 4.397 4.640 0.060 0.000 0.195 57 D C 2.180 178.564 176.300 0.140 0.000 0.997 57 D CA 3.723 57.784 54.000 0.101 0.000 0.840 57 D CB -0.315 40.544 40.800 0.098 0.000 0.947 57 D HN 0.252 8.681 8.370 0.099 0.001 0.452 58 W N 0.250 121.555 121.300 0.008 0.000 2.453 58 W HA -0.260 4.454 4.660 0.007 -0.050 0.289 58 W C 1.615 178.141 176.519 0.012 0.000 1.215 58 W CA 3.721 61.072 57.345 0.009 0.000 1.297 58 W CB 0.241 29.707 29.460 0.009 0.000 1.113 58 W HN -0.447 7.784 8.180 0.327 0.145 0.551 59 L N -2.390 118.954 121.223 0.202 0.000 2.042 59 L HA -0.583 3.729 4.340 -0.047 0.000 0.210 59 L C 2.328 179.141 176.870 -0.096 0.000 1.076 59 L CA 3.201 58.061 54.840 0.034 0.000 0.749 59 L CB -0.270 41.859 42.059 0.117 0.000 0.893 59 L HN -0.221 8.110 8.230 0.301 0.079 0.432 60 L N -3.492 117.699 121.223 -0.054 0.000 2.007 60 L HA -0.460 3.838 4.340 -0.071 0.000 0.205 60 L C 2.185 178.982 176.870 -0.121 0.000 1.073 60 L CA 2.706 57.504 54.840 -0.070 0.000 0.744 60 L CB -0.190 41.851 42.059 -0.029 0.000 0.898 60 L HN 0.224 8.458 8.230 0.007 0.000 0.435 61 N N -2.265 116.359 118.700 -0.127 0.000 2.176 61 N HA -0.109 4.560 4.740 -0.119 0.000 0.187 61 N C 0.713 176.036 175.510 -0.311 0.000 1.043 61 N CA 1.934 54.894 53.050 -0.150 0.000 0.851 61 N CB 1.075 39.520 38.487 -0.069 0.000 1.018 61 N HN 0.289 8.514 8.380 -0.078 0.109 0.436 62 G N 0.797 109.259 108.800 -0.563 0.000 2.546 62 G HA2 -0.315 2.045 3.960 -2.734 0.000 0.285 62 G HA3 -0.315 2.951 3.960 -1.079 0.047 0.285 62 G C -1.620 172.934 174.900 -0.577 0.000 1.105 62 G CA 0.333 44.702 45.100 -1.219 0.000 1.189 62 G HN -0.267 7.680 8.290 -0.444 0.077 0.534 63 T N -2.725 111.743 114.554 -0.144 0.000 3.050 63 T HA 0.136 4.564 4.350 0.131 0.000 0.310 63 T C -1.638 173.338 174.700 0.460 0.000 0.978 63 T CA -1.143 61.063 62.100 0.177 0.000 1.013 63 T CB 1.209 70.123 68.868 0.076 0.000 1.000 63 T HN -0.429 7.771 8.240 -0.067 0.000 0.447 64 S N 6.979 122.946 115.700 0.444 0.000 2.312 64 S HA 0.146 4.724 4.470 0.181 0.000 0.173 64 S C -0.816 173.875 174.600 0.150 0.000 1.488 64 S CA 0.082 58.439 58.200 0.262 0.000 1.239 64 S CB 0.655 63.960 63.200 0.175 0.000 1.215 64 S HN 0.180 8.710 8.310 0.367 0.000 0.438 65 D N 2.967 123.429 120.400 0.105 0.000 10.448 65 D HA -0.230 4.444 4.640 0.057 0.000 0.360 65 D C -1.954 174.388 176.300 0.071 0.000 3.024 65 D CA 0.798 54.839 54.000 0.069 0.000 2.424 65 D CB 0.550 41.378 40.800 0.046 0.000 1.149 65 D HN -0.117 8.316 8.370 0.106 0.000 1.024 66 S N 0.794 116.524 115.700 0.049 0.000 2.653 66 S HA 0.164 4.663 4.470 0.049 0.000 0.268 66 S C -1.518 173.101 174.600 0.031 0.000 1.153 66 S CA 0.023 58.248 58.200 0.042 0.000 1.036 66 S CB 1.882 65.104 63.200 0.036 0.000 1.103 66 S HN 0.021 8.355 8.310 0.040 0.000 0.466 67 N N 6.107 124.824 118.700 0.029 0.000 2.851 67 N HA 0.098 4.849 4.740 0.019 0.000 0.248 67 N C -1.401 174.120 175.510 0.019 0.000 1.221 67 N CA 0.118 53.181 53.050 0.022 0.000 0.847 67 N CB -0.376 38.124 38.487 0.021 0.000 1.150 67 N HN 0.223 8.624 8.380 0.034 0.000 0.507 68 V N 1.888 121.812 119.914 0.017 0.000 3.547 68 V HA -0.511 3.616 4.120 0.012 0.000 0.507 68 V C -0.412 175.691 176.094 0.015 0.000 0.682 68 V CA 0.830 63.139 62.300 0.014 0.000 2.059 68 V CB 0.562 32.393 31.823 0.012 0.000 2.485 68 V HN 0.292 8.492 8.190 0.017 0.000 0.509 69 R N 0.000 120.507 120.500 0.012 0.000 2.786 69 R HA 0.000 4.345 4.340 0.008 0.000 0.208 69 R CA 0.000 56.106 56.100 0.011 0.000 0.921 69 R CB 0.000 30.307 30.300 0.012 0.000 0.687 69 R HN 0.000 8.276 8.270 0.010 0.000 0.535