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 2ksz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADILSEEQIV DFKEAFGLFD KDGDGCITVE ELATVIRSLD QNPTEEELQD DATA SEQUENCE MISEVDADGN GTIEFDEFLS LMAKKV 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 4.305 4.320 -0.026 0.000 0.000 1 A C 0.000 177.569 177.584 -0.025 0.000 0.000 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.000 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.000 2 D N 1.862 122.244 120.400 -0.030 0.000 2.768 2 D HA 0.195 4.819 4.640 -0.025 0.000 0.327 2 D C -1.512 174.766 176.300 -0.036 0.000 1.302 2 D CA -0.199 53.782 54.000 -0.031 0.000 0.897 2 D CB 1.994 42.774 40.800 -0.034 0.000 1.420 2 D HN 0.081 8.430 8.370 -0.034 0.000 0.494 3 I N -0.263 120.285 120.570 -0.036 0.000 2.828 3 I HA 0.254 4.400 4.170 -0.041 0.000 0.302 3 I C -0.531 175.557 176.117 -0.049 0.000 1.101 3 I CA -0.826 60.451 61.300 -0.038 0.000 1.031 3 I CB 2.633 40.617 38.000 -0.026 0.000 1.231 3 I HN -0.165 8.025 8.210 -0.033 0.000 0.427 4 L N 1.779 122.967 121.223 -0.058 0.000 2.483 4 L HA -0.015 4.260 4.340 -0.108 0.000 0.277 4 L C 0.088 176.923 176.870 -0.059 0.000 1.248 4 L CA 0.101 54.892 54.840 -0.082 0.000 0.825 4 L CB 0.378 42.384 42.059 -0.087 0.000 1.096 4 L HN 0.029 8.229 8.230 -0.049 0.000 0.512 5 S N -1.099 114.560 115.700 -0.068 0.000 2.475 5 S HA 0.054 4.509 4.470 -0.024 0.000 0.281 5 S C 0.579 175.168 174.600 -0.017 0.000 1.198 5 S CA -0.955 57.225 58.200 -0.034 0.000 1.063 5 S CB 1.747 64.933 63.200 -0.023 0.000 0.972 5 S HN 0.014 8.261 8.310 -0.105 0.000 0.486 6 E N 7.435 127.633 120.200 -0.004 0.000 2.063 6 E HA -0.511 3.843 4.350 0.007 0.000 0.221 6 E C 1.912 178.528 176.600 0.026 0.000 1.052 6 E CA 3.907 60.313 56.400 0.009 0.000 0.891 6 E CB -0.323 29.383 29.700 0.010 0.000 0.792 6 E HN 0.807 9.163 8.360 -0.006 0.000 0.482 7 E N -1.256 118.963 120.200 0.032 0.000 2.233 7 E HA -0.377 4.004 4.350 0.051 0.000 0.199 7 E C 2.451 179.100 176.600 0.082 0.000 1.004 7 E CA 2.670 59.100 56.400 0.051 0.000 0.819 7 E CB -0.723 29.005 29.700 0.046 0.000 0.738 7 E HN 0.400 8.774 8.360 0.024 0.000 0.478 8 Q N -1.416 118.423 119.800 0.066 0.000 2.311 8 Q HA -0.167 4.301 4.340 0.212 0.000 0.203 8 Q C 2.341 178.397 176.000 0.094 0.000 0.954 8 Q CA 2.218 58.079 55.803 0.097 0.000 0.885 8 Q CB 0.100 28.821 28.738 -0.028 0.000 0.963 8 Q HN -0.626 7.506 8.270 0.033 0.158 0.471 9 I N 0.714 121.310 120.570 0.043 0.000 2.315 9 I HA -0.361 3.823 4.170 0.024 0.000 0.248 9 I C 1.401 177.592 176.117 0.123 0.000 1.117 9 I CA 2.800 64.133 61.300 0.054 0.000 1.404 9 I CB -0.028 37.988 38.000 0.026 0.000 1.071 9 I HN 0.307 8.357 8.210 0.028 0.176 0.419 10 V N 0.090 120.073 119.914 0.115 0.000 2.407 10 V HA -0.509 3.671 4.120 0.101 0.000 0.245 10 V C 1.505 177.691 176.094 0.154 0.000 1.041 10 V CA 4.863 67.231 62.300 0.114 0.000 1.040 10 V CB -0.405 31.466 31.823 0.080 0.000 0.671 10 V HN -0.509 7.726 8.190 0.095 0.012 0.455 11 D N 0.517 121.034 120.400 0.195 0.000 2.106 11 D HA -0.335 4.373 4.640 0.113 0.000 0.191 11 D C 2.204 178.626 176.300 0.203 0.000 0.997 11 D CA 3.563 57.678 54.000 0.191 0.000 0.834 11 D CB 0.027 40.970 40.800 0.238 0.000 0.956 11 D HN -0.588 7.896 8.370 0.190 0.000 0.448 12 F N -1.614 118.374 119.950 0.063 0.000 2.146 12 F HA -0.276 4.293 4.527 0.070 0.000 0.298 12 F C 2.044 177.899 175.800 0.092 0.000 1.096 12 F CA 3.137 61.181 58.000 0.073 0.000 1.275 12 F CB -0.087 38.964 39.000 0.084 0.000 1.008 12 F HN -0.474 8.255 8.300 0.716 0.000 0.480 13 K N -0.204 120.356 120.400 0.267 0.000 2.063 13 K HA -0.488 3.935 4.320 0.172 0.000 0.208 13 K C 1.911 178.627 176.600 0.193 0.000 1.048 13 K CA 3.724 60.123 56.287 0.187 0.000 0.928 13 K CB -0.288 32.285 32.500 0.122 0.000 0.713 13 K HN -0.338 8.080 8.250 0.279 0.000 0.442 14 E N -1.038 119.247 120.200 0.142 0.000 2.058 14 E HA -0.327 4.085 4.350 0.103 0.000 0.194 14 E C 2.199 178.856 176.600 0.095 0.000 0.997 14 E CA 2.899 59.361 56.400 0.103 0.000 0.801 14 E CB -0.434 29.308 29.700 0.070 0.000 0.746 14 E HN 0.095 8.431 8.360 0.141 0.109 0.450 15 A N -1.542 121.317 122.820 0.065 0.000 1.969 15 A HA -0.187 4.138 4.320 0.008 0.000 0.218 15 A C 2.121 179.748 177.584 0.072 0.000 1.169 15 A CA 2.683 54.729 52.037 0.015 0.000 0.635 15 A CB -0.769 18.166 19.000 -0.109 0.000 0.810 15 A HN -0.558 7.555 8.150 0.058 0.072 0.445 16 F N 0.190 120.138 119.950 -0.003 0.000 2.113 16 F HA -0.344 4.188 4.527 0.009 0.000 0.297 16 F C 1.789 177.615 175.800 0.043 0.000 1.103 16 F CA 3.111 61.115 58.000 0.006 0.000 1.248 16 F CB 0.328 39.306 39.000 -0.037 0.000 0.999 16 F HN 0.307 8.644 8.300 0.269 0.124 0.475 17 G N -2.388 106.619 108.800 0.346 0.000 2.422 17 G HA2 -0.346 3.883 3.960 0.291 0.000 0.218 17 G HA3 -0.346 3.735 3.960 0.201 0.000 0.218 17 G C 0.593 175.548 174.900 0.092 0.000 1.140 17 G CA 1.878 47.115 45.100 0.228 0.000 0.775 17 G HN 0.299 8.796 8.290 0.345 0.000 0.545 18 L N -0.661 120.610 121.223 0.080 0.000 2.072 18 L HA -0.230 4.130 4.340 0.033 0.000 0.205 18 L C 0.747 177.641 176.870 0.040 0.000 1.079 18 L CA 1.956 56.827 54.840 0.052 0.000 0.752 18 L CB 0.185 42.279 42.059 0.059 0.000 0.906 18 L HN -0.722 7.461 8.230 0.104 0.109 0.436 19 F N -3.431 116.431 119.950 -0.148 0.000 2.664 19 F HA -0.045 4.394 4.527 -0.146 0.000 0.296 19 F C -0.438 175.205 175.800 -0.261 0.000 1.125 19 F CA 0.596 58.474 58.000 -0.203 0.000 1.444 19 F CB 1.731 40.579 39.000 -0.254 0.000 1.114 19 F HN -0.801 7.564 8.300 0.109 0.000 0.576 20 D N -0.693 119.550 120.400 -0.262 0.000 2.460 20 D HA 0.207 4.630 4.640 -0.362 0.000 0.232 20 D C -1.007 175.227 176.300 -0.111 0.000 1.079 20 D CA -0.931 52.898 54.000 -0.286 0.000 0.864 20 D CB 0.066 40.632 40.800 -0.391 0.000 1.048 20 D HN -0.130 7.920 8.370 -0.142 0.235 0.523 21 K N 4.007 124.324 120.400 -0.139 0.000 2.350 21 K HA 0.054 4.357 4.320 -0.028 0.000 0.196 21 K C 0.239 176.812 176.600 -0.045 0.000 1.084 21 K CA 0.649 56.893 56.287 -0.071 0.000 0.967 21 K CB 0.897 33.340 32.500 -0.094 0.000 0.950 21 K HN 0.143 8.262 8.250 -0.217 0.000 0.512 22 D N -1.848 118.510 120.400 -0.070 0.000 2.332 22 D HA -0.235 4.380 4.640 -0.041 0.000 0.209 22 D C 1.005 177.308 176.300 0.004 0.000 0.988 22 D CA 1.106 55.083 54.000 -0.039 0.000 0.912 22 D CB -1.216 39.554 40.800 -0.051 0.000 0.899 22 D HN -0.092 8.206 8.370 -0.119 0.000 0.477 23 G N -2.395 106.424 108.800 0.031 0.000 2.270 23 G HA2 -0.418 3.600 3.960 0.097 0.000 0.268 23 G HA3 -0.418 3.573 3.960 0.052 0.000 0.268 23 G C 0.462 175.420 174.900 0.096 0.000 0.982 23 G CA 0.985 46.127 45.100 0.070 0.000 0.628 23 G HN -0.050 8.157 8.290 0.020 0.095 0.544 24 D N 0.753 121.199 120.400 0.076 0.000 2.357 24 D HA -0.319 4.367 4.640 0.078 0.000 0.216 24 D C 1.720 178.115 176.300 0.159 0.000 0.973 24 D CA 0.996 55.050 54.000 0.090 0.000 0.912 24 D CB -0.630 40.204 40.800 0.057 0.000 0.900 24 D HN -0.716 7.701 8.370 0.045 -0.020 0.501 25 G N 0.779 109.714 108.800 0.224 0.000 5.229 25 G HA2 -0.480 3.749 3.960 0.448 0.000 0.250 25 G HA3 -0.480 3.750 3.960 0.450 0.000 0.250 25 G C 0.165 175.219 174.900 0.258 0.000 1.380 25 G CA 0.776 46.102 45.100 0.377 0.000 0.933 25 G HN -0.312 7.995 8.290 0.195 0.100 0.731 26 C N 3.176 122.581 119.300 0.176 0.000 2.639 26 C HA 0.040 4.378 4.460 -0.203 0.000 0.360 26 C C -0.070 174.971 174.990 0.086 0.000 1.351 26 C CA 0.632 59.670 59.018 0.033 0.000 2.408 26 C CB 1.130 28.917 27.740 0.078 0.000 2.517 26 C HN -0.144 8.173 8.230 0.227 0.050 0.696 27 I N -5.797 114.809 120.570 0.060 0.000 3.174 27 I HA 0.718 4.966 4.170 0.007 -0.074 0.313 27 I C -1.069 175.069 176.117 0.036 0.000 1.155 27 I CA -2.336 58.983 61.300 0.031 0.000 0.977 27 I CB 3.526 41.521 38.000 -0.008 0.000 1.248 27 I HN 0.426 8.656 8.210 0.033 0.000 0.453 28 T N -2.850 111.720 114.554 0.027 0.000 2.833 28 T HA 0.263 4.636 4.350 0.038 0.000 0.292 28 T C 1.142 175.871 174.700 0.048 0.000 1.031 28 T CA -1.282 60.840 62.100 0.035 0.000 0.937 28 T CB 1.449 70.332 68.868 0.025 0.000 1.256 28 T HN 0.685 9.478 8.240 0.012 -0.546 0.551 29 V N 0.421 120.362 119.914 0.045 0.000 2.488 29 V HA -0.345 3.814 4.120 0.064 0.000 0.246 29 V C 1.693 177.813 176.094 0.044 0.000 1.046 29 V CA 4.184 66.514 62.300 0.050 0.000 1.053 29 V CB -0.039 31.809 31.823 0.041 0.000 0.679 29 V HN 0.658 8.870 8.190 0.038 0.000 0.458 30 E N 0.243 120.466 120.200 0.039 0.000 2.031 30 E HA -0.431 3.936 4.350 0.029 0.000 0.193 30 E C 2.143 178.772 176.600 0.049 0.000 0.994 30 E CA 3.630 60.053 56.400 0.038 0.000 0.800 30 E CB -0.722 29.001 29.700 0.038 0.000 0.752 30 E HN -0.107 8.275 8.360 0.036 0.000 0.447 31 E N -0.480 119.766 120.200 0.077 0.000 2.055 31 E HA -0.412 4.117 4.350 0.299 0.000 0.209 31 E C 2.477 179.083 176.600 0.010 0.000 1.036 31 E CA 2.788 59.275 56.400 0.145 0.000 0.849 31 E CB -0.219 29.553 29.700 0.121 0.000 0.767 31 E HN -0.750 7.648 8.360 0.064 0.000 0.461 32 L N -1.491 119.737 121.223 0.008 0.000 2.083 32 L HA -0.281 4.023 4.340 -0.060 0.000 0.209 32 L C 1.822 178.682 176.870 -0.017 0.000 1.083 32 L CA 2.289 57.129 54.840 -0.000 0.000 0.752 32 L CB -1.024 41.099 42.059 0.107 0.000 0.899 32 L HN -0.740 7.512 8.230 0.037 0.000 0.433 33 A N -1.216 121.606 122.820 0.003 0.000 1.863 33 A HA -0.503 3.823 4.320 0.010 0.000 0.218 33 A C 1.993 179.547 177.584 -0.050 0.000 1.233 33 A CA 3.430 55.463 52.037 -0.006 0.000 0.655 33 A CB -1.063 17.940 19.000 0.005 0.000 0.839 33 A HN -0.015 8.067 8.150 0.022 0.080 0.454 34 T N 1.130 115.637 114.554 -0.078 0.000 2.624 34 T HA -0.474 3.824 4.350 -0.086 0.000 0.268 34 T C 1.961 176.540 174.700 -0.202 0.000 1.041 34 T CA 5.160 67.183 62.100 -0.128 0.000 1.159 34 T CB -0.370 68.411 68.868 -0.145 0.000 0.863 34 T HN -0.502 7.707 8.240 -0.051 0.000 0.434 35 V N 0.995 120.727 119.914 -0.303 0.000 2.453 35 V HA -0.443 3.434 4.120 -0.405 0.000 0.252 35 V C 2.394 178.389 176.094 -0.164 0.000 1.068 35 V CA 3.738 65.844 62.300 -0.322 0.000 1.070 35 V CB -0.304 31.310 31.823 -0.348 0.000 0.664 35 V HN -0.586 7.408 8.190 -0.327 0.000 0.461 36 I N -1.132 119.385 120.570 -0.087 0.000 2.315 36 I HA -0.392 3.775 4.170 -0.006 0.000 0.248 36 I C 0.281 176.372 176.117 -0.043 0.000 1.117 36 I CA 2.390 63.673 61.300 -0.028 0.000 1.404 36 I CB -0.064 37.942 38.000 0.010 0.000 1.071 36 I HN -0.091 7.911 8.210 -0.087 0.156 0.419 37 R N -2.688 117.775 120.500 -0.063 0.000 2.075 37 R HA -0.263 4.055 4.340 -0.036 0.000 0.232 37 R C 1.805 178.065 176.300 -0.066 0.000 1.126 37 R CA 2.846 58.913 56.100 -0.055 0.000 0.963 37 R CB -0.132 30.135 30.300 -0.055 0.000 0.858 37 R HN -0.128 7.964 8.270 -0.077 0.132 0.435 38 S N -1.287 114.352 115.700 -0.100 0.000 2.383 38 S HA -0.162 4.258 4.470 -0.083 0.000 0.227 38 S C 0.749 175.294 174.600 -0.092 0.000 1.026 38 S CA 1.916 60.054 58.200 -0.104 0.000 0.981 38 S CB 0.496 63.605 63.200 -0.151 0.000 0.818 38 S HN -0.478 7.756 8.310 -0.128 0.000 0.472 39 L N 4.060 125.224 121.223 -0.098 0.000 2.513 39 L HA -0.076 4.202 4.340 -0.104 0.000 0.272 39 L C 0.450 177.297 176.870 -0.038 0.000 1.187 39 L CA 0.296 55.088 54.840 -0.080 0.000 0.895 39 L CB 0.111 42.130 42.059 -0.065 0.000 1.147 39 L HN -0.553 7.611 8.230 -0.109 0.000 0.483 40 D N 5.440 125.822 120.400 -0.031 0.000 2.662 40 D HA -0.106 4.524 4.640 -0.016 0.000 0.228 40 D C -1.230 175.074 176.300 0.007 0.000 1.090 40 D CA 0.887 54.879 54.000 -0.012 0.000 1.118 40 D CB -1.312 39.482 40.800 -0.009 0.000 1.129 40 D HN 0.255 8.600 8.370 -0.043 0.000 0.472 41 Q N 0.587 120.392 119.800 0.009 0.000 2.615 41 Q HA 0.264 4.618 4.340 0.024 0.000 0.298 41 Q C -1.874 174.134 176.000 0.014 0.000 1.023 41 Q CA -1.148 54.669 55.803 0.022 0.000 0.768 41 Q CB 3.519 32.284 28.738 0.044 0.000 1.500 41 Q HN 0.137 8.348 8.270 -0.001 0.058 0.441 42 N N 0.350 119.060 118.700 0.016 0.000 2.711 42 N HA 0.358 5.102 4.740 0.007 0.000 0.263 42 N C -2.337 173.179 175.510 0.011 0.000 1.667 42 N CA -0.979 52.077 53.050 0.010 0.000 0.785 42 N CB 0.162 38.653 38.487 0.006 0.000 1.231 42 N HN 0.166 8.558 8.380 0.020 0.000 0.503 43 P HA 0.168 4.593 4.420 0.009 0.000 0.284 43 P C -0.871 176.434 177.300 0.007 0.000 1.253 43 P CA -0.497 62.610 63.100 0.012 0.000 0.800 43 P CB 0.443 32.155 31.700 0.019 0.000 0.961 44 T N -0.907 113.649 114.554 0.003 0.000 2.902 44 T HA -0.066 4.285 4.350 0.002 0.000 0.301 44 T C 1.180 175.882 174.700 0.003 0.000 1.012 44 T CA -0.581 61.520 62.100 0.002 0.000 1.151 44 T CB 1.021 69.889 68.868 -0.001 0.000 0.946 44 T HN -0.025 8.216 8.240 0.001 0.000 0.542 45 E N 6.094 126.296 120.200 0.004 0.000 2.107 45 E HA -0.378 3.977 4.350 0.008 0.000 0.191 45 E C 1.898 178.500 176.600 0.004 0.000 0.982 45 E CA 2.939 59.343 56.400 0.005 0.000 0.809 45 E CB -0.174 29.529 29.700 0.005 0.000 0.756 45 E HN 0.741 9.103 8.360 0.003 0.000 0.459 46 E N -2.226 117.975 120.200 0.002 0.000 2.114 46 E HA -0.378 3.973 4.350 0.002 0.000 0.199 46 E C 2.249 178.849 176.600 -0.000 0.000 1.008 46 E CA 3.465 59.866 56.400 0.001 0.000 0.810 46 E CB -0.496 29.204 29.700 -0.000 0.000 0.739 46 E HN 0.361 8.723 8.360 0.002 0.000 0.456 47 E N -1.218 118.980 120.200 -0.002 0.000 2.023 47 E HA -0.327 4.019 4.350 -0.007 0.000 0.196 47 E C 2.354 178.952 176.600 -0.004 0.000 1.003 47 E CA 2.793 59.189 56.400 -0.006 0.000 0.809 47 E CB -0.294 29.400 29.700 -0.011 0.000 0.755 47 E HN -0.480 7.872 8.360 -0.002 0.007 0.449 48 L N -1.402 119.821 121.223 -0.000 0.000 2.034 48 L HA -0.456 3.885 4.340 0.002 0.000 0.217 48 L C 2.441 179.317 176.870 0.009 0.000 1.077 48 L CA 3.475 58.319 54.840 0.006 0.000 0.769 48 L CB -0.756 41.312 42.059 0.016 0.000 0.890 48 L HN -0.606 7.624 8.230 0.001 0.000 0.435 49 Q N -1.604 118.201 119.800 0.008 0.000 2.061 49 Q HA -0.445 3.902 4.340 0.012 0.000 0.204 49 Q C 2.814 178.818 176.000 0.006 0.000 0.984 49 Q CA 3.326 59.134 55.803 0.009 0.000 0.846 49 Q CB -0.392 28.350 28.738 0.007 0.000 0.902 49 Q HN -0.328 7.943 8.270 0.007 0.002 0.421 50 D N 0.126 120.528 120.400 0.002 0.000 2.084 50 D HA -0.228 4.413 4.640 0.002 0.000 0.194 50 D C 2.453 178.753 176.300 -0.000 0.000 0.990 50 D CA 2.935 56.935 54.000 0.000 0.000 0.826 50 D CB -0.201 40.597 40.800 -0.003 0.000 0.971 50 D HN -0.418 7.879 8.370 0.001 0.074 0.453 51 M N -0.973 118.624 119.600 -0.004 0.000 2.091 51 M HA -0.320 4.154 4.480 -0.009 0.000 0.259 51 M C 2.931 179.233 176.300 0.003 0.000 1.076 51 M CA 2.556 57.852 55.300 -0.007 0.000 1.111 51 M CB -0.741 31.847 32.600 -0.020 0.000 1.291 51 M HN 0.338 8.513 8.290 -0.005 0.112 0.417 52 I N -0.945 119.631 120.570 0.010 0.000 2.143 52 I HA -0.540 3.648 4.170 0.029 0.000 0.245 52 I C 2.183 178.313 176.117 0.021 0.000 1.068 52 I CA 2.978 64.292 61.300 0.023 0.000 1.326 52 I CB -1.853 36.165 38.000 0.030 0.000 1.028 52 I HN 0.468 8.589 8.210 0.008 0.095 0.412 53 S N -2.949 112.761 115.700 0.015 0.000 2.453 53 S HA -0.203 4.277 4.470 0.017 0.000 0.231 53 S C 0.538 175.145 174.600 0.012 0.000 1.005 53 S CA 2.306 60.514 58.200 0.014 0.000 0.949 53 S CB 0.014 63.220 63.200 0.011 0.000 0.774 53 S HN -0.368 7.948 8.310 0.013 0.002 0.510 54 E N -1.812 118.393 120.200 0.009 0.000 2.501 54 E HA 0.048 4.403 4.350 0.007 0.000 0.201 54 E C 0.164 176.769 176.600 0.008 0.000 1.016 54 E CA 0.156 56.560 56.400 0.006 0.000 0.920 54 E CB 0.582 30.283 29.700 0.001 0.000 1.023 54 E HN 0.111 8.278 8.360 0.008 0.197 0.474 55 V N -3.006 116.916 119.914 0.013 0.000 3.250 55 V HA -0.052 4.076 4.120 0.014 0.000 0.240 55 V C -0.899 175.212 176.094 0.027 0.000 1.275 55 V CA 0.661 62.972 62.300 0.017 0.000 1.206 55 V CB 1.968 33.800 31.823 0.015 0.000 0.976 55 V HN -0.355 7.653 8.190 0.015 0.191 0.467 56 D N 1.333 121.751 120.400 0.030 0.000 2.449 56 D HA -0.236 4.429 4.640 0.043 0.000 0.278 56 D C -0.113 176.205 176.300 0.030 0.000 1.417 56 D CA 0.679 54.700 54.000 0.034 0.000 1.192 56 D CB -0.640 40.179 40.800 0.032 0.000 1.129 56 D HN -0.186 8.090 8.370 0.026 0.109 0.539 57 A N 6.476 129.316 122.820 0.033 0.000 1.872 57 A HA -0.306 4.028 4.320 0.024 0.000 0.214 57 A C 1.359 178.961 177.584 0.030 0.000 1.187 57 A CA 2.299 54.354 52.037 0.029 0.000 0.614 57 A CB 0.247 19.266 19.000 0.031 0.000 0.826 57 A HN 0.055 8.352 8.150 0.039 -0.124 0.442 58 D N -2.853 117.568 120.400 0.036 0.000 2.239 58 D HA -0.292 4.367 4.640 0.032 0.000 0.202 58 D C 1.608 177.925 176.300 0.029 0.000 0.993 58 D CA 1.850 55.870 54.000 0.034 0.000 0.874 58 D CB -0.054 40.771 40.800 0.042 0.000 0.922 58 D HN -0.539 7.856 8.370 0.042 0.000 0.464 59 G N -1.417 107.399 108.800 0.028 0.000 2.148 59 G HA2 -0.371 3.680 3.960 0.022 0.000 0.254 59 G HA3 -0.371 3.602 3.960 0.021 0.000 0.254 59 G C 0.143 175.057 174.900 0.023 0.000 0.981 59 G CA 0.545 45.659 45.100 0.023 0.000 0.670 59 G HN -0.095 8.289 8.290 0.030 -0.075 0.528 60 N N 0.229 118.945 118.700 0.028 0.000 2.336 60 N HA -0.022 4.732 4.740 0.023 0.000 0.189 60 N C 0.860 176.386 175.510 0.027 0.000 1.113 60 N CA -1.615 51.450 53.050 0.027 0.000 0.858 60 N CB -0.160 38.346 38.487 0.030 0.000 0.970 60 N HN -0.593 7.848 8.380 0.031 -0.042 0.471 61 G N 0.332 109.149 108.800 0.029 0.000 2.295 61 G HA2 -0.371 3.696 3.960 0.029 0.000 0.287 61 G HA3 -0.371 3.604 3.960 0.025 0.000 0.287 61 G C -1.319 173.601 174.900 0.034 0.000 1.055 61 G CA 1.000 46.118 45.100 0.029 0.000 0.922 61 G HN 0.420 9.118 8.290 0.029 -0.391 0.503 62 T N -4.478 110.101 114.554 0.041 0.000 2.903 62 T HA 0.530 4.908 4.350 0.046 0.000 0.299 62 T C -1.357 173.379 174.700 0.060 0.000 1.093 62 T CA -2.362 59.767 62.100 0.047 0.000 1.002 62 T CB 3.132 72.025 68.868 0.043 0.000 1.127 62 T HN -0.641 7.812 8.240 0.041 -0.188 0.488 63 I N 1.358 121.971 120.570 0.072 0.000 2.612 63 I HA 0.302 4.672 4.170 0.101 -0.140 0.295 63 I C -0.571 175.588 176.117 0.070 0.000 1.011 63 I CA -0.380 60.978 61.300 0.097 0.000 1.326 63 I CB 1.374 39.461 38.000 0.145 0.000 1.427 63 I HN -0.096 8.049 8.210 0.067 0.105 0.537 64 E N -0.405 119.841 120.200 0.076 0.000 2.459 64 E HA 0.328 4.625 4.350 -0.088 0.000 0.275 64 E C 0.526 177.125 176.600 -0.002 0.000 0.987 64 E CA -1.731 54.678 56.400 0.015 0.000 0.828 64 E CB 3.409 33.176 29.700 0.112 0.000 1.428 64 E HN -0.375 8.100 8.360 0.120 -0.043 0.457 65 F N 0.674 120.654 119.950 0.050 0.000 1.993 65 F HA -0.467 4.049 4.527 -0.018 0.000 0.297 65 F C 1.488 177.346 175.800 0.097 0.000 1.177 65 F CA 6.245 64.259 58.000 0.023 0.000 1.182 65 F CB -0.306 38.673 39.000 -0.035 0.000 0.958 65 F HN 0.462 8.847 8.300 0.142 0.000 0.496 66 D N -2.026 118.549 120.400 0.292 0.000 2.154 66 D HA -0.446 4.282 4.640 0.148 0.000 0.190 66 D C 2.204 178.587 176.300 0.138 0.000 1.003 66 D CA 3.773 57.873 54.000 0.167 0.000 0.849 66 D CB -0.628 40.242 40.800 0.116 0.000 0.942 66 D HN 0.324 8.897 8.370 0.338 0.000 0.446 67 E N -0.788 119.494 120.200 0.136 0.000 2.147 67 E HA -0.372 4.018 4.350 0.068 0.000 0.199 67 E C 2.694 179.363 176.600 0.114 0.000 1.005 67 E CA 2.650 59.113 56.400 0.105 0.000 0.810 67 E CB -0.214 29.550 29.700 0.107 0.000 0.736 67 E HN 0.196 8.645 8.360 0.148 0.000 0.460 68 F N 0.721 120.683 119.950 0.020 0.000 2.163 68 F HA -0.258 4.280 4.527 0.019 0.000 0.297 68 F C 1.070 176.876 175.800 0.009 0.000 1.094 68 F CA 3.322 61.330 58.000 0.013 0.000 1.290 68 F CB 0.382 39.377 39.000 -0.008 0.000 1.017 68 F HN 0.009 8.258 8.300 0.290 0.226 0.483 69 L N -1.567 119.728 121.223 0.121 0.000 2.056 69 L HA -0.539 3.795 4.340 -0.010 0.000 0.207 69 L C 2.112 178.939 176.870 -0.070 0.000 1.078 69 L CA 3.347 58.200 54.840 0.021 0.000 0.749 69 L CB -0.593 41.518 42.059 0.087 0.000 0.901 69 L HN 0.322 8.607 8.230 0.232 0.084 0.433 70 S N 0.055 115.732 115.700 -0.038 0.000 2.368 70 S HA -0.323 4.123 4.470 -0.040 0.000 0.225 70 S C 1.756 176.298 174.600 -0.097 0.000 1.030 70 S CA 3.248 61.419 58.200 -0.048 0.000 0.999 70 S CB -0.621 62.570 63.200 -0.015 0.000 0.844 70 S HN 0.575 8.782 8.310 0.009 0.108 0.459 71 L N 2.258 123.392 121.223 -0.149 0.000 2.079 71 L HA -0.245 4.023 4.340 -0.120 0.000 0.210 71 L C 1.405 178.139 176.870 -0.226 0.000 1.081 71 L CA 3.092 57.820 54.840 -0.188 0.000 0.752 71 L CB -0.028 41.882 42.059 -0.249 0.000 0.896 71 L HN -0.713 7.431 8.230 -0.142 0.000 0.433 72 M N -2.130 117.284 119.600 -0.311 0.000 2.156 72 M HA -0.308 4.019 4.480 -0.255 0.000 0.264 72 M C 2.333 178.542 176.300 -0.151 0.000 1.067 72 M CA 1.939 57.081 55.300 -0.263 0.000 1.131 72 M CB -1.409 31.002 32.600 -0.314 0.000 1.368 72 M HN -0.528 7.443 8.290 -0.371 0.097 0.416 73 A N 0.070 122.818 122.820 -0.121 0.000 1.903 73 A HA -0.290 3.987 4.320 -0.071 0.000 0.219 73 A C 1.757 179.301 177.584 -0.066 0.000 1.191 73 A CA 3.059 55.050 52.037 -0.077 0.000 0.638 73 A CB -0.723 18.243 19.000 -0.056 0.000 0.823 73 A HN 0.229 8.300 8.150 -0.132 0.000 0.451 74 K N -3.226 117.133 120.400 -0.070 0.000 2.067 74 K HA -0.156 4.138 4.320 -0.044 0.000 0.203 74 K C 2.088 178.654 176.600 -0.057 0.000 1.048 74 K CA 2.022 58.277 56.287 -0.054 0.000 0.954 74 K CB 0.140 32.611 32.500 -0.049 0.000 0.737 74 K HN -0.663 7.535 8.250 -0.082 0.003 0.444 75 K N -0.466 119.889 120.400 -0.076 0.000 1.985 75 K HA -0.205 4.083 4.320 -0.053 0.000 0.210 75 K C 0.846 177.409 176.600 -0.060 0.000 1.047 75 K CA 2.346 58.592 56.287 -0.069 0.000 0.932 75 K CB 0.595 33.039 32.500 -0.092 0.000 0.716 75 K HN -0.428 7.662 8.250 -0.095 0.104 0.439 76 V N 0.000 119.869 119.914 -0.075 0.000 2.409 76 V HA 0.000 4.089 4.120 -0.051 0.000 0.244 76 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 76 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 76 V HN 0.000 8.003 8.190 -0.099 0.127 0.556