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 2roa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADILSEEQIV DFKEAFGLFD KDGDGCITVE ELATVIRSLD QNPTEEELQD DATA SEQUENCE MISEVDADGN GTIEFDEFLS LMAKKVKDT 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 A HA 0.000 4.326 4.320 0.011 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 D N -0.016 120.394 120.400 0.017 0.000 2.643 2 D HA 0.149 4.806 4.640 0.029 0.000 0.244 2 D C 0.243 176.555 176.300 0.021 0.000 1.257 2 D CA -0.751 53.263 54.000 0.024 0.000 0.831 2 D CB -0.099 40.717 40.800 0.026 0.000 1.043 2 D HN 0.192 8.570 8.370 0.015 0.000 0.488 3 I N -4.366 116.213 120.570 0.016 0.000 5.802 3 I HA 0.043 4.220 4.170 0.013 0.000 0.233 3 I C 0.697 176.821 176.117 0.011 0.000 0.873 3 I CA -0.498 60.809 61.300 0.012 0.000 1.955 3 I CB -0.242 37.763 38.000 0.008 0.000 1.439 3 I HN -0.592 7.547 8.210 0.014 0.080 0.475 4 L N -0.986 120.241 121.223 0.008 0.000 2.083 4 L HA -0.115 4.227 4.340 0.003 0.000 0.209 4 L C -0.124 176.751 176.870 0.008 0.000 1.083 4 L CA 1.504 56.348 54.840 0.005 0.000 0.752 4 L CB -0.415 41.646 42.059 0.003 0.000 0.899 4 L HN -0.112 8.122 8.230 0.007 0.000 0.433 5 S N 0.134 115.840 115.700 0.011 0.000 2.519 5 S HA -0.072 4.404 4.470 0.011 0.000 0.320 5 S C -0.565 174.048 174.600 0.021 0.000 1.179 5 S CA 0.838 59.046 58.200 0.013 0.000 1.173 5 S CB -0.833 62.374 63.200 0.013 0.000 1.224 5 S HN -0.283 8.017 8.310 0.010 0.017 0.542 6 E N 7.683 127.896 120.200 0.022 0.000 2.026 6 E HA 0.121 4.499 4.350 0.047 0.000 0.253 6 E C -0.790 175.833 176.600 0.038 0.000 1.056 6 E CA -0.265 56.156 56.400 0.035 0.000 0.927 6 E CB -0.408 29.308 29.700 0.027 0.000 1.172 6 E HN 0.085 8.454 8.360 0.015 0.000 0.445 7 E N 4.717 124.940 120.200 0.039 0.000 2.079 7 E HA -0.219 4.140 4.350 0.015 0.000 0.191 7 E C 1.024 177.640 176.600 0.027 0.000 0.961 7 E CA 2.805 59.219 56.400 0.024 0.000 0.823 7 E CB 0.388 30.096 29.700 0.012 0.000 0.789 7 E HN -0.184 8.201 8.360 0.042 0.000 0.459 8 Q N -1.368 118.470 119.800 0.063 0.000 2.084 8 Q HA -0.230 4.085 4.340 -0.042 0.000 0.202 8 Q C 2.164 178.306 176.000 0.236 0.000 0.978 8 Q CA 2.756 58.618 55.803 0.099 0.000 0.844 8 Q CB -0.863 28.001 28.738 0.210 0.000 0.898 8 Q HN 0.518 8.831 8.270 0.071 0.000 0.426 9 I N -0.626 120.107 120.570 0.272 0.000 2.226 9 I HA -0.355 4.174 4.170 0.598 0.000 0.245 9 I C 1.567 177.843 176.117 0.266 0.000 1.100 9 I CA 2.368 63.882 61.300 0.357 0.000 1.374 9 I CB -0.501 37.623 38.000 0.207 0.000 1.057 9 I HN -0.297 8.030 8.210 0.195 0.000 0.413 10 V N 0.455 120.446 119.914 0.127 0.000 2.287 10 V HA -0.633 3.534 4.120 0.080 0.000 0.248 10 V C 1.680 177.816 176.094 0.069 0.000 1.053 10 V CA 5.324 67.671 62.300 0.079 0.000 1.027 10 V CB -0.210 31.633 31.823 0.034 0.000 0.646 10 V HN -0.731 7.520 8.190 0.100 0.000 0.447 11 D N 0.177 120.569 120.400 -0.012 0.000 2.092 11 D HA -0.272 4.322 4.640 -0.077 0.000 0.193 11 D C 2.289 178.547 176.300 -0.071 0.000 0.994 11 D CA 2.922 56.844 54.000 -0.129 0.000 0.828 11 D CB -0.149 40.449 40.800 -0.338 0.000 0.963 11 D HN -0.416 7.941 8.370 -0.021 0.000 0.450 12 F N -0.340 119.706 119.950 0.160 0.000 2.102 12 F HA -0.328 4.326 4.527 0.212 0.000 0.298 12 F C 2.696 178.735 175.800 0.398 0.000 1.105 12 F CA 3.187 61.331 58.000 0.241 0.000 1.239 12 F CB -0.329 38.768 39.000 0.163 0.000 0.991 12 F HN -0.124 8.113 8.300 -0.106 0.000 0.474 13 K N -0.666 120.107 120.400 0.620 0.000 2.147 13 K HA -0.431 4.294 4.320 0.674 0.000 0.205 13 K C 2.104 178.865 176.600 0.269 0.000 1.049 13 K CA 3.625 60.190 56.287 0.463 0.000 0.936 13 K CB -0.263 32.342 32.500 0.176 0.000 0.722 13 K HN 0.808 9.274 8.250 0.576 0.130 0.446 14 E N -0.615 119.684 120.200 0.165 0.000 2.072 14 E HA -0.279 4.110 4.350 0.065 0.000 0.191 14 E C 2.055 178.664 176.600 0.015 0.000 0.985 14 E CA 3.081 59.525 56.400 0.073 0.000 0.801 14 E CB -0.050 29.673 29.700 0.039 0.000 0.750 14 E HN 0.357 8.593 8.360 0.167 0.224 0.452 15 A N -0.604 122.216 122.820 -0.000 0.000 1.898 15 A HA -0.221 3.963 4.320 -0.227 0.000 0.216 15 A C 2.016 179.157 177.584 -0.737 0.000 1.181 15 A CA 2.968 54.844 52.037 -0.268 0.000 0.620 15 A CB -0.778 18.169 19.000 -0.088 0.000 0.819 15 A HN 0.100 8.229 8.150 0.093 0.076 0.442 16 F N -0.453 119.155 119.950 -0.569 0.000 2.113 16 F HA -0.374 3.244 4.527 -1.516 0.000 0.297 16 F C 1.668 177.283 175.800 -0.307 0.000 1.103 16 F CA 2.992 60.548 58.000 -0.739 0.000 1.248 16 F CB 0.177 39.059 39.000 -0.197 0.000 0.999 16 F HN 0.409 8.796 8.300 0.145 0.000 0.475 17 G N -1.518 107.244 108.800 -0.063 0.000 2.440 17 G HA2 -0.412 3.472 3.960 -0.126 0.000 0.218 17 G HA3 -0.412 3.560 3.960 0.021 0.000 0.218 17 G C 0.415 175.246 174.900 -0.116 0.000 1.154 17 G CA 1.868 46.920 45.100 -0.081 0.000 0.767 17 G HN 0.100 8.364 8.290 0.140 0.110 0.552 18 L N -0.733 120.455 121.223 -0.058 0.000 2.046 18 L HA -0.349 4.011 4.340 0.033 0.000 0.208 18 L C 1.860 178.821 176.870 0.151 0.000 1.077 18 L CA 2.328 57.204 54.840 0.060 0.000 0.747 18 L CB 0.196 42.337 42.059 0.135 0.000 0.896 18 L HN -0.394 7.791 8.230 -0.074 0.000 0.432 19 F N -4.423 115.358 119.950 -0.282 0.000 2.171 19 F HA -0.251 4.153 4.527 -0.204 0.000 0.300 19 F C 1.994 177.590 175.800 -0.340 0.000 1.090 19 F CA -0.384 57.424 58.000 -0.320 0.000 1.293 19 F CB -0.447 38.271 39.000 -0.470 0.000 1.013 19 F HN -0.554 7.667 8.300 0.013 0.088 0.486 20 D N -1.500 118.746 120.400 -0.257 0.000 3.032 20 D HA -0.022 4.482 4.640 -0.228 0.000 0.241 20 D C 0.514 176.735 176.300 -0.131 0.000 1.196 20 D CA -1.874 51.966 54.000 -0.266 0.000 0.927 20 D CB -2.016 38.525 40.800 -0.431 0.000 1.129 20 D HN -0.059 7.991 8.370 -0.379 0.093 0.458 21 K N 0.587 120.936 120.400 -0.085 0.000 2.318 21 K HA -0.364 3.932 4.320 -0.039 0.000 0.204 21 K C 0.655 177.228 176.600 -0.046 0.000 1.044 21 K CA 2.516 58.772 56.287 -0.053 0.000 0.932 21 K CB -0.153 32.318 32.500 -0.048 0.000 0.734 21 K HN 0.074 8.174 8.250 -0.086 0.099 0.473 22 D N -5.282 115.086 120.400 -0.053 0.000 2.271 22 D HA 0.010 4.633 4.640 -0.027 0.000 0.206 22 D C 0.930 177.213 176.300 -0.029 0.000 0.967 22 D CA 0.655 54.634 54.000 -0.035 0.000 0.867 22 D CB 0.622 41.403 40.800 -0.032 0.000 0.960 22 D HN -0.595 7.769 8.370 -0.070 -0.037 0.509 23 G N -0.225 108.550 108.800 -0.042 0.000 2.148 23 G HA2 -0.321 3.677 3.960 -0.030 0.000 0.254 23 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.254 23 G C -0.020 174.882 174.900 0.003 0.000 0.981 23 G CA 0.828 45.915 45.100 -0.021 0.000 0.670 23 G HN 0.267 8.669 8.290 -0.069 -0.154 0.528 24 D N -0.581 119.819 120.400 -0.001 0.000 2.310 24 D HA -0.233 4.419 4.640 0.021 0.000 0.212 24 D C 1.405 177.739 176.300 0.056 0.000 0.965 24 D CA 0.163 54.176 54.000 0.022 0.000 0.879 24 D CB 0.299 41.109 40.800 0.016 0.000 0.921 24 D HN -0.592 7.845 8.370 -0.020 -0.078 0.510 25 G N -0.365 108.484 108.800 0.082 0.000 2.213 25 G HA2 -0.358 3.760 3.960 0.263 0.000 0.226 25 G HA3 -0.358 3.698 3.960 0.159 0.000 0.226 25 G C -1.648 173.439 174.900 0.312 0.000 0.992 25 G CA -0.149 45.069 45.100 0.198 0.000 0.632 25 G HN 0.725 9.472 8.290 0.036 -0.435 0.511 26 C N -2.446 116.957 119.300 0.170 0.000 2.888 26 C HA 0.720 5.567 4.460 0.425 -0.132 0.308 26 C C -1.691 173.328 174.990 0.047 0.000 1.213 26 C CA -2.851 56.289 59.018 0.203 0.000 1.461 26 C CB 3.478 31.313 27.740 0.158 0.000 1.934 26 C HN 0.085 8.774 8.230 0.085 -0.408 0.474 27 I N 4.217 124.814 120.570 0.046 0.000 2.339 27 I HA 0.581 4.905 4.170 -0.059 -0.190 0.290 27 I C 0.176 176.316 176.117 0.038 0.000 0.994 27 I CA -1.105 60.184 61.300 -0.019 0.000 1.191 27 I CB 1.548 39.512 38.000 -0.060 0.000 1.343 27 I HN 0.202 8.513 8.210 0.169 0.000 0.458 28 T N 4.988 119.552 114.554 0.016 0.000 2.816 28 T HA 0.387 4.882 4.350 0.041 -0.120 0.282 28 T C 1.611 176.323 174.700 0.020 0.000 0.993 28 T CA -1.446 60.669 62.100 0.025 0.000 0.994 28 T CB 1.562 70.439 68.868 0.014 0.000 1.025 28 T HN 0.901 9.651 8.240 -0.004 -0.513 0.529 29 V N 1.508 121.436 119.914 0.023 0.000 2.332 29 V HA -0.485 3.651 4.120 0.028 0.000 0.248 29 V C 1.619 177.714 176.094 0.001 0.000 1.055 29 V CA 5.508 67.819 62.300 0.018 0.000 1.038 29 V CB -0.720 31.114 31.823 0.018 0.000 0.651 29 V HN -0.123 8.082 8.190 0.026 0.000 0.450 30 E N -1.140 119.058 120.200 -0.004 0.000 2.077 30 E HA -0.383 3.959 4.350 -0.014 0.000 0.193 30 E C 2.691 179.274 176.600 -0.028 0.000 0.989 30 E CA 3.368 59.760 56.400 -0.014 0.000 0.800 30 E CB -1.026 28.667 29.700 -0.012 0.000 0.746 30 E HN 0.235 8.596 8.360 0.001 0.000 0.452 31 E N -0.148 120.034 120.200 -0.030 0.000 2.072 31 E HA -0.286 4.030 4.350 -0.057 0.000 0.191 31 E C 2.632 179.188 176.600 -0.074 0.000 0.985 31 E CA 2.606 58.975 56.400 -0.052 0.000 0.801 31 E CB -0.081 29.590 29.700 -0.050 0.000 0.750 31 E HN -0.736 7.537 8.360 -0.019 0.076 0.452 32 L N -0.137 121.058 121.223 -0.047 0.000 2.017 32 L HA -0.347 3.938 4.340 -0.091 0.000 0.208 32 L C 1.340 178.163 176.870 -0.079 0.000 1.073 32 L CA 3.159 57.967 54.840 -0.053 0.000 0.745 32 L CB -0.382 41.688 42.059 0.018 0.000 0.894 32 L HN 0.489 8.515 8.230 -0.022 0.191 0.432 33 A N -2.142 120.649 122.820 -0.049 0.000 1.948 33 A HA -0.426 3.869 4.320 -0.042 0.000 0.220 33 A C 2.030 179.569 177.584 -0.075 0.000 1.177 33 A CA 3.512 55.520 52.037 -0.049 0.000 0.636 33 A CB -1.194 17.788 19.000 -0.031 0.000 0.815 33 A HN 0.673 8.692 8.150 -0.032 0.112 0.449 34 T N 0.145 114.647 114.554 -0.086 0.000 2.746 34 T HA -0.347 3.956 4.350 -0.078 0.000 0.267 34 T C 1.887 176.496 174.700 -0.152 0.000 1.039 34 T CA 4.898 66.939 62.100 -0.099 0.000 1.142 34 T CB -0.464 68.351 68.868 -0.089 0.000 0.866 34 T HN -0.431 7.659 8.240 -0.077 0.104 0.444 35 V N 1.595 121.370 119.914 -0.232 0.000 2.307 35 V HA -0.396 3.500 4.120 -0.373 0.000 0.245 35 V C 1.718 177.630 176.094 -0.303 0.000 1.045 35 V CA 4.244 66.304 62.300 -0.400 0.000 1.024 35 V CB -0.524 30.829 31.823 -0.782 0.000 0.651 35 V HN -0.801 7.170 8.190 -0.211 0.093 0.449 36 I N -0.581 119.865 120.570 -0.207 0.000 2.286 36 I HA -0.454 3.651 4.170 -0.109 0.000 0.248 36 I C 1.330 177.398 176.117 -0.083 0.000 1.115 36 I CA 2.746 63.979 61.300 -0.112 0.000 1.392 36 I CB -0.823 37.145 38.000 -0.055 0.000 1.065 36 I HN 0.511 8.606 8.210 -0.190 0.000 0.418 37 R N -0.081 120.370 120.500 -0.082 0.000 2.091 37 R HA -0.355 4.130 4.340 -0.043 -0.171 0.238 37 R C 2.750 179.015 176.300 -0.059 0.000 1.136 37 R CA 3.384 59.449 56.100 -0.059 0.000 0.959 37 R CB -0.278 29.989 30.300 -0.056 0.000 0.856 37 R HN 0.407 8.493 8.270 -0.095 0.126 0.437 38 S N -0.059 115.591 115.700 -0.082 0.000 2.383 38 S HA -0.155 4.284 4.470 -0.051 0.000 0.227 38 S C 1.561 176.131 174.600 -0.051 0.000 1.026 38 S CA 2.790 60.949 58.200 -0.069 0.000 0.981 38 S CB -0.031 63.114 63.200 -0.092 0.000 0.818 38 S HN -0.505 7.638 8.310 -0.111 0.100 0.472 39 L N 0.809 121.996 121.223 -0.059 0.000 2.821 39 L HA -0.114 4.218 4.340 -0.013 0.000 0.254 39 L C -0.759 176.104 176.870 -0.012 0.000 1.151 39 L CA 0.608 55.432 54.840 -0.026 0.000 0.937 39 L CB -1.052 40.995 42.059 -0.019 0.000 1.141 39 L HN -0.602 7.479 8.230 -0.089 0.095 0.425 40 D N -6.755 113.635 120.400 -0.017 0.000 3.076 40 D HA -0.341 4.292 4.640 -0.012 0.000 0.218 40 D C -1.338 174.957 176.300 -0.008 0.000 1.156 40 D CA 1.583 55.577 54.000 -0.010 0.000 0.921 40 D CB -1.790 39.009 40.800 -0.003 0.000 1.113 40 D HN -0.578 7.615 8.370 -0.026 0.162 0.418 41 Q N -1.739 118.053 119.800 -0.013 0.000 2.389 41 Q HA 0.221 4.558 4.340 -0.006 0.000 0.277 41 Q C -2.590 173.401 176.000 -0.015 0.000 1.082 41 Q CA -0.722 55.076 55.803 -0.008 0.000 0.810 41 Q CB 3.953 32.690 28.738 -0.001 0.000 1.374 41 Q HN -0.672 7.532 8.270 -0.020 0.053 0.422 42 N N 2.065 120.759 118.700 -0.010 0.000 2.710 42 N HA 0.315 5.045 4.740 -0.017 0.000 0.244 42 N C -2.098 173.408 175.510 -0.006 0.000 1.321 42 N CA -1.950 51.093 53.050 -0.012 0.000 0.758 42 N CB 0.051 38.529 38.487 -0.015 0.000 1.284 42 N HN 0.172 8.549 8.380 -0.006 0.000 0.530 43 P HA 0.089 4.510 4.420 0.001 0.000 0.272 43 P C -0.510 176.790 177.300 0.000 0.000 1.240 43 P CA -0.551 62.550 63.100 0.001 0.000 0.791 43 P CB 0.655 32.359 31.700 0.006 0.000 0.978 44 T N -1.575 112.980 114.554 0.002 0.000 2.882 44 T HA 0.107 4.457 4.350 -0.000 0.000 0.287 44 T C 1.250 175.952 174.700 0.004 0.000 1.014 44 T CA -1.646 60.455 62.100 0.002 0.000 1.049 44 T CB 2.149 71.018 68.868 0.002 0.000 1.001 44 T HN -0.008 8.234 8.240 0.003 0.000 0.525 45 E N 3.349 123.551 120.200 0.003 0.000 2.136 45 E HA -0.582 3.771 4.350 0.006 0.000 0.208 45 E C 1.627 178.231 176.600 0.008 0.000 1.035 45 E CA 4.308 60.711 56.400 0.006 0.000 0.838 45 E CB -0.357 29.346 29.700 0.005 0.000 0.748 45 E HN 0.726 9.087 8.360 0.002 0.000 0.459 46 E N -3.100 117.104 120.200 0.007 0.000 2.035 46 E HA -0.394 3.961 4.350 0.008 0.000 0.204 46 E C 2.442 179.048 176.600 0.010 0.000 1.025 46 E CA 3.039 59.443 56.400 0.008 0.000 0.835 46 E CB -0.578 29.125 29.700 0.006 0.000 0.764 46 E HN 0.380 8.742 8.360 0.005 0.000 0.457 47 E N -0.689 119.516 120.200 0.009 0.000 2.085 47 E HA -0.264 4.093 4.350 0.011 0.000 0.194 47 E C 2.727 179.336 176.600 0.016 0.000 0.994 47 E CA 2.713 59.120 56.400 0.011 0.000 0.801 47 E CB -0.456 29.250 29.700 0.010 0.000 0.743 47 E HN -0.582 7.782 8.360 0.007 0.000 0.453 48 L N -0.800 120.432 121.223 0.016 0.000 2.046 48 L HA -0.463 3.893 4.340 0.027 0.000 0.208 48 L C 2.343 179.229 176.870 0.025 0.000 1.077 48 L CA 3.414 58.267 54.840 0.022 0.000 0.747 48 L CB -0.365 41.704 42.059 0.017 0.000 0.896 48 L HN 0.138 8.304 8.230 0.012 0.071 0.432 49 Q N -0.717 119.095 119.800 0.020 0.000 2.016 49 Q HA -0.427 3.928 4.340 0.024 0.000 0.200 49 Q C 2.415 178.427 176.000 0.020 0.000 0.978 49 Q CA 3.656 59.471 55.803 0.020 0.000 0.833 49 Q CB -0.242 28.505 28.738 0.015 0.000 0.895 49 Q HN 0.734 8.817 8.270 0.016 0.197 0.427 50 D N 0.451 120.861 120.400 0.016 0.000 2.149 50 D HA -0.179 4.468 4.640 0.012 0.000 0.198 50 D C 2.465 178.775 176.300 0.016 0.000 0.990 50 D CA 2.814 56.823 54.000 0.014 0.000 0.839 50 D CB -0.063 40.744 40.800 0.010 0.000 0.948 50 D HN 0.329 8.708 8.370 0.014 0.000 0.460 51 M N -0.459 119.154 119.600 0.021 0.000 2.123 51 M HA -0.193 4.299 4.480 0.020 0.000 0.263 51 M C 2.599 178.919 176.300 0.034 0.000 1.069 51 M CA 2.045 57.360 55.300 0.026 0.000 1.133 51 M CB 0.000 32.620 32.600 0.033 0.000 1.356 51 M HN 0.055 8.236 8.290 0.021 0.122 0.415 52 I N -0.438 120.156 120.570 0.041 0.000 2.179 52 I HA -0.600 3.610 4.170 0.066 0.000 0.242 52 I C 1.739 177.878 176.117 0.037 0.000 1.088 52 I CA 4.186 65.517 61.300 0.051 0.000 1.357 52 I CB -0.315 37.718 38.000 0.055 0.000 1.051 52 I HN 0.588 8.699 8.210 0.038 0.121 0.409 53 S N 0.177 115.894 115.700 0.027 0.000 2.359 53 S HA -0.422 4.060 4.470 0.021 0.000 0.224 53 S C 1.315 175.923 174.600 0.012 0.000 1.035 53 S CA 3.276 61.488 58.200 0.019 0.000 1.018 53 S CB -0.210 62.998 63.200 0.015 0.000 0.876 53 S HN 0.494 8.691 8.310 0.026 0.129 0.448 54 E N -0.187 120.020 120.200 0.010 0.000 2.253 54 E HA -0.310 4.040 4.350 -0.000 0.000 0.202 54 E C 0.793 177.390 176.600 -0.004 0.000 1.014 54 E CA 2.385 58.786 56.400 0.002 0.000 0.823 54 E CB 0.211 29.912 29.700 0.002 0.000 0.736 54 E HN -0.238 8.019 8.360 0.014 0.111 0.478 55 V N -5.203 114.712 119.914 0.002 0.000 3.307 55 V HA 0.037 4.144 4.120 -0.022 0.000 0.244 55 V C -0.750 175.344 176.094 0.001 0.000 1.196 55 V CA -0.101 62.194 62.300 -0.008 0.000 1.132 55 V CB 2.422 34.238 31.823 -0.011 0.000 0.875 55 V HN -0.656 7.388 8.190 0.013 0.154 0.468 56 D N 2.396 122.807 120.400 0.018 0.000 2.426 56 D HA -0.196 4.461 4.640 0.029 0.000 0.271 56 D C 0.229 176.536 176.300 0.012 0.000 1.376 56 D CA 1.231 55.245 54.000 0.024 0.000 1.149 56 D CB -0.639 40.181 40.800 0.033 0.000 1.118 56 D HN 0.317 8.505 8.370 0.024 0.197 0.529 57 A N 6.178 129.000 122.820 0.003 0.000 1.978 57 A HA -0.274 4.043 4.320 -0.005 0.000 0.220 57 A C 0.780 178.366 177.584 0.004 0.000 1.170 57 A CA 2.412 54.448 52.037 -0.002 0.000 0.636 57 A CB 0.223 19.216 19.000 -0.010 0.000 0.810 57 A HN 0.303 8.442 8.150 0.001 0.011 0.448 58 D N -5.332 115.074 120.400 0.010 0.000 2.327 58 D HA -0.044 4.601 4.640 0.009 0.000 0.205 58 D C 1.161 177.471 176.300 0.016 0.000 0.989 58 D CA -0.404 53.604 54.000 0.013 0.000 0.873 58 D CB 0.418 41.228 40.800 0.017 0.000 0.955 58 D HN -0.334 8.027 8.370 0.013 0.017 0.515 59 G N 1.713 110.525 108.800 0.020 0.000 2.370 59 G HA2 -0.359 3.632 3.960 0.024 0.000 0.295 59 G HA3 -0.359 3.611 3.960 0.017 0.000 0.295 59 G C -0.206 174.708 174.900 0.024 0.000 1.045 59 G CA 0.696 45.809 45.100 0.021 0.000 1.199 59 G HN 0.245 8.621 8.290 0.021 -0.073 0.513 60 N N 0.993 119.712 118.700 0.031 0.000 2.250 60 N HA 0.021 4.776 4.740 0.026 0.000 0.190 60 N C 1.127 176.657 175.510 0.034 0.000 1.116 60 N CA -0.824 52.245 53.050 0.032 0.000 0.881 60 N CB 0.903 39.412 38.487 0.037 0.000 1.006 60 N HN -0.246 8.582 8.380 0.036 -0.426 0.491 61 G N -0.411 108.412 108.800 0.039 0.000 2.159 61 G HA2 -0.388 3.594 3.960 0.037 0.000 0.227 61 G HA3 -0.388 3.591 3.960 0.032 0.000 0.227 61 G C -1.565 173.365 174.900 0.050 0.000 0.986 61 G CA 0.152 45.275 45.100 0.039 0.000 0.651 61 G HN -0.316 8.150 8.290 0.040 -0.151 0.523 62 T N -2.858 111.734 114.554 0.065 0.000 2.883 62 T HA 0.789 5.335 4.350 0.083 -0.146 0.296 62 T C -1.237 173.536 174.700 0.122 0.000 1.117 62 T CA -2.286 59.867 62.100 0.088 0.000 1.006 62 T CB 3.388 72.307 68.868 0.086 0.000 1.191 62 T HN -0.033 8.771 8.240 0.062 -0.527 0.508 63 I N 0.989 121.667 120.570 0.180 0.000 2.436 63 I HA 0.358 4.867 4.170 0.190 -0.225 0.289 63 I C -1.166 175.176 176.117 0.376 0.000 1.010 63 I CA -1.150 60.303 61.300 0.255 0.000 1.098 63 I CB 2.848 41.042 38.000 0.323 0.000 1.266 63 I HN 0.247 8.562 8.210 0.174 0.000 0.434 64 E N 4.728 125.070 120.200 0.235 0.000 2.254 64 E HA 0.425 4.967 4.350 0.320 0.000 0.258 64 E C 0.410 176.829 176.600 -0.303 0.000 1.033 64 E CA -2.025 54.441 56.400 0.109 0.000 0.893 64 E CB 2.530 32.264 29.700 0.057 0.000 1.204 64 E HN -0.410 8.250 8.360 0.154 -0.207 0.425 65 F N 2.656 122.059 119.950 -0.913 0.000 2.069 65 F HA -0.420 3.164 4.527 -1.572 0.000 0.298 65 F C 0.774 176.359 175.800 -0.359 0.000 1.113 65 F CA 5.074 62.482 58.000 -0.986 0.000 1.214 65 F CB -0.149 38.427 39.000 -0.706 0.000 0.978 65 F HN 0.827 8.858 8.300 -0.448 0.000 0.474 66 D N -3.448 116.813 120.400 -0.232 0.000 2.104 66 D HA -0.269 4.127 4.640 -0.407 0.000 0.194 66 D C 2.727 178.853 176.300 -0.289 0.000 0.994 66 D CA 4.323 58.165 54.000 -0.264 0.000 0.830 66 D CB -1.034 39.731 40.800 -0.059 0.000 0.959 66 D HN 0.375 8.751 8.370 0.010 0.000 0.452 67 E N 0.219 120.323 120.200 -0.159 0.000 2.072 67 E HA -0.328 3.960 4.350 -0.104 0.000 0.191 67 E C 2.169 178.713 176.600 -0.093 0.000 0.985 67 E CA 2.957 59.305 56.400 -0.087 0.000 0.801 67 E CB -0.097 29.612 29.700 0.015 0.000 0.750 67 E HN -0.179 8.113 8.360 -0.114 0.000 0.452 68 F N 1.505 121.326 119.950 -0.215 0.000 2.134 68 F HA -0.316 4.208 4.527 -0.005 0.000 0.299 68 F C 1.453 177.068 175.800 -0.308 0.000 1.097 68 F CA 3.228 61.147 58.000 -0.135 0.000 1.264 68 F CB 0.348 39.378 39.000 0.049 0.000 1.001 68 F HN 0.626 8.738 8.300 0.002 0.190 0.479 69 L N -1.230 119.580 121.223 -0.688 0.000 2.046 69 L HA -0.486 3.183 4.340 -1.119 0.000 0.208 69 L C 1.285 177.691 176.870 -0.773 0.000 1.077 69 L CA 3.838 58.084 54.840 -0.990 0.000 0.747 69 L CB -0.312 41.002 42.059 -1.241 0.000 0.896 69 L HN 0.782 8.483 8.230 -0.682 0.119 0.432 70 S N -0.309 115.080 115.700 -0.519 0.000 2.356 70 S HA -0.311 3.946 4.470 -0.355 0.000 0.223 70 S C 2.138 176.556 174.600 -0.304 0.000 1.032 70 S CA 3.427 61.415 58.200 -0.353 0.000 1.005 70 S CB -0.375 62.685 63.200 -0.233 0.000 0.867 70 S HN -0.158 7.866 8.310 -0.477 0.000 0.449 71 L N 1.448 122.494 121.223 -0.295 0.000 2.042 71 L HA -0.369 3.884 4.340 -0.146 0.000 0.210 71 L C 1.810 178.525 176.870 -0.259 0.000 1.076 71 L CA 3.154 57.862 54.840 -0.220 0.000 0.749 71 L CB -0.228 41.739 42.059 -0.154 0.000 0.893 71 L HN 0.166 8.216 8.230 -0.301 0.000 0.432 72 M N -0.952 118.389 119.600 -0.432 0.000 2.098 72 M HA -0.401 3.960 4.480 -0.198 0.000 0.262 72 M C 1.855 178.054 176.300 -0.168 0.000 1.072 72 M CA 3.574 58.694 55.300 -0.300 0.000 1.133 72 M CB 0.291 32.676 32.600 -0.359 0.000 1.344 72 M HN -0.138 7.770 8.290 -0.626 0.006 0.414 73 A N -1.833 120.812 122.820 -0.292 0.000 1.972 73 A HA -0.346 3.937 4.320 -0.062 0.000 0.219 73 A C 0.988 178.492 177.584 -0.132 0.000 1.169 73 A CA 2.776 54.695 52.037 -0.197 0.000 0.635 73 A CB -0.536 18.262 19.000 -0.337 0.000 0.810 73 A HN 0.394 8.138 8.150 -0.494 0.110 0.446 74 K N -2.934 117.373 120.400 -0.154 0.000 2.148 74 K HA -0.223 4.042 4.320 -0.092 0.000 0.204 74 K C 2.081 178.640 176.600 -0.067 0.000 1.050 74 K CA 2.343 58.567 56.287 -0.104 0.000 0.942 74 K CB -0.005 32.431 32.500 -0.107 0.000 0.724 74 K HN 0.301 8.204 8.250 -0.209 0.222 0.446 75 K N -3.213 117.149 120.400 -0.064 0.000 2.379 75 K HA -0.012 4.291 4.320 -0.027 0.000 0.194 75 K C 0.160 176.750 176.600 -0.016 0.000 1.031 75 K CA 1.799 58.066 56.287 -0.033 0.000 1.037 75 K CB 1.048 33.533 32.500 -0.026 0.000 0.824 75 K HN -0.545 7.526 8.250 -0.090 0.125 0.516 76 V N -2.095 117.810 119.914 -0.015 0.000 3.078 76 V HA 0.185 4.375 4.120 0.009 -0.065 0.344 76 V C -0.011 176.088 176.094 0.008 0.000 1.409 76 V CA -1.311 60.995 62.300 0.010 0.000 1.146 76 V CB 0.148 31.995 31.823 0.041 0.000 1.126 76 V HN -0.402 7.588 8.190 -0.036 0.179 0.513 77 K N 1.661 122.052 120.400 -0.015 0.000 2.286 77 K HA -0.331 3.968 4.320 -0.019 0.010 0.203 77 K C 0.325 176.923 176.600 -0.004 0.000 1.045 77 K CA 2.653 58.929 56.287 -0.018 0.000 0.935 77 K CB -1.014 31.466 32.500 -0.033 0.000 0.737 77 K HN -0.589 7.588 8.250 -0.026 0.058 0.460 78 D N -3.206 117.194 120.400 0.000 0.000 2.103 78 D HA -0.264 4.375 4.640 -0.000 0.000 0.190 78 D C 0.715 177.021 176.300 0.009 0.000 0.997 78 D CA 0.774 54.776 54.000 0.003 0.000 0.833 78 D CB -0.528 40.274 40.800 0.004 0.000 0.961 78 D HN -0.009 8.309 8.370 -0.001 0.051 0.447 79 T N 0.000 114.564 114.554 0.017 0.000 3.816 79 T HA 0.000 4.365 4.350 0.025 0.000 0.228 79 T CA 0.000 62.113 62.100 0.022 0.000 1.349 79 T CB 0.000 68.886 68.868 0.030 0.000 0.612 79 T HN 0.000 8.251 8.240 0.018 0.000 0.658