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 2kss_1_A DATA FIRST_RESID 21 DATA SEQUENCE MIQDPSLIIC HDVDGAPVRI GAKVKVVPHS EDGTISQRFL GQTGIVVGLV DATA SEQUENCE FDDPATQYPD DPLIQVLVEG LGEDLFFPEE LELAPE 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 21 M HA 0.000 4.481 4.480 0.002 0.000 0.227 21 M C 0.000 176.302 176.300 0.003 0.000 1.140 21 M CA 0.000 55.301 55.300 0.003 0.000 0.988 21 M CB 0.000 32.602 32.600 0.003 0.000 1.302 22 I N 2.839 123.410 120.570 0.003 0.000 2.634 22 I HA 0.111 4.283 4.170 0.003 0.000 0.284 22 I C -0.464 175.655 176.117 0.003 0.000 1.124 22 I CA -0.022 61.280 61.300 0.003 0.000 1.417 22 I CB 1.013 39.014 38.000 0.002 0.000 1.396 22 I HN -0.012 8.200 8.210 0.002 0.000 0.571 23 Q N 6.703 126.505 119.800 0.004 0.000 2.402 23 Q HA -0.001 4.342 4.340 0.005 0.000 0.238 23 Q C -1.188 174.815 176.000 0.005 0.000 1.126 23 Q CA 0.061 55.867 55.803 0.004 0.000 0.904 23 Q CB 0.086 28.826 28.738 0.004 0.000 1.357 23 Q HN 0.261 8.533 8.270 0.003 0.000 0.491 24 D N 5.531 125.934 120.400 0.005 0.000 2.163 24 D HA 0.373 5.015 4.640 0.004 0.000 0.248 24 D C -1.569 174.735 176.300 0.007 0.000 1.035 24 D CA -2.763 51.240 54.000 0.005 0.000 0.872 24 D CB 1.010 41.812 40.800 0.004 0.000 1.183 24 D HN -0.148 8.225 8.370 0.005 0.000 0.445 25 P HA 0.257 4.684 4.420 0.011 0.000 0.268 25 P C -1.006 176.299 177.300 0.009 0.000 1.485 25 P CA -0.244 62.861 63.100 0.009 0.000 1.102 25 P CB -0.440 31.264 31.700 0.007 0.000 1.501 26 S N 2.338 118.045 115.700 0.013 0.000 2.461 26 S HA -0.195 4.280 4.470 0.008 0.000 0.228 26 S C 0.067 174.678 174.600 0.018 0.000 1.005 26 S CA 1.542 59.749 58.200 0.013 0.000 0.942 26 S CB 0.458 63.666 63.200 0.014 0.000 0.776 26 S HN 0.108 8.427 8.310 0.014 0.000 0.514 27 L N 1.025 122.265 121.223 0.028 0.000 2.346 27 L HA 0.196 4.558 4.340 0.037 0.000 0.274 27 L C -1.273 175.622 176.870 0.043 0.000 1.007 27 L CA -0.159 54.709 54.840 0.046 0.000 0.818 27 L CB 2.091 44.197 42.059 0.079 0.000 1.284 27 L HN -0.725 7.500 8.230 0.027 0.022 0.424 28 I N 2.729 123.324 120.570 0.042 0.000 2.433 28 I HA 0.161 4.345 4.170 0.023 0.000 0.292 28 I C -0.456 175.698 176.117 0.062 0.000 1.001 28 I CA -0.763 60.553 61.300 0.026 0.000 1.119 28 I CB 1.890 39.885 38.000 -0.009 0.000 1.289 28 I HN 0.021 8.253 8.210 0.038 0.000 0.438 29 I N 5.484 126.088 120.570 0.057 0.000 2.575 29 I HA 0.053 4.361 4.170 0.230 0.000 0.285 29 I C -0.050 176.071 176.117 0.006 0.000 1.085 29 I CA 0.436 61.792 61.300 0.093 0.000 1.403 29 I CB 0.482 38.516 38.000 0.056 0.000 1.409 29 I HN 0.206 8.434 8.210 0.030 0.000 0.557 30 C N 5.964 125.279 119.300 0.024 0.000 2.630 30 C HA 0.362 4.684 4.460 -0.229 0.000 0.346 30 C C -0.000 174.952 174.990 -0.063 0.000 1.245 30 C CA -1.993 56.954 59.018 -0.119 0.000 1.804 30 C CB 2.551 30.202 27.740 -0.148 0.000 2.279 30 C HN 0.561 8.886 8.230 0.158 0.000 0.498 31 H N -0.702 118.352 119.070 -0.027 0.000 2.711 31 H HA -0.133 4.433 4.556 0.018 0.000 0.381 31 H C -0.861 174.445 175.328 -0.036 0.000 1.535 31 H CA 0.503 56.545 56.048 -0.010 0.000 1.470 31 H CB 0.771 30.528 29.762 -0.008 0.000 1.551 31 H HN 0.019 8.133 8.280 -0.277 0.000 0.613 32 D N -0.282 120.230 120.400 0.187 0.000 2.382 32 D HA -0.177 4.627 4.640 0.274 0.000 0.259 32 D C -0.613 175.743 176.300 0.094 0.000 1.224 32 D CA 0.510 54.627 54.000 0.195 0.000 0.894 32 D CB 0.115 41.043 40.800 0.214 0.000 1.127 32 D HN 0.021 8.512 8.370 0.201 0.000 0.487 33 V N 4.355 124.222 119.914 -0.079 0.000 2.530 33 V HA -0.107 3.979 4.120 -0.058 0.000 0.282 33 V C 0.492 176.711 176.094 0.209 0.000 1.048 33 V CA -0.476 61.783 62.300 -0.069 0.000 0.997 33 V CB 0.960 32.535 31.823 -0.412 0.000 0.987 33 V HN 0.070 7.987 8.190 -0.454 0.000 0.477 34 D N 8.523 128.993 120.400 0.117 0.000 2.533 34 D HA -0.259 4.454 4.640 0.122 0.000 0.236 34 D C 0.836 177.228 176.300 0.154 0.000 1.137 34 D CA 1.928 56.000 54.000 0.119 0.000 0.867 34 D CB 0.593 41.434 40.800 0.068 0.000 1.170 34 D HN 0.172 8.579 8.370 0.060 0.000 0.474 35 G N 3.428 112.312 108.800 0.140 0.000 2.683 35 G HA2 -0.303 3.705 3.960 0.079 0.000 0.234 35 G HA3 -0.303 3.727 3.960 0.116 0.000 0.234 35 G C -2.182 172.794 174.900 0.127 0.000 1.135 35 G CA -0.123 45.048 45.100 0.118 0.000 0.975 35 G HN 0.392 8.753 8.290 0.119 0.000 0.511 36 A N -0.065 122.808 122.820 0.089 0.000 2.527 36 A HA 0.550 4.815 4.320 -0.091 0.000 0.293 36 A C -1.892 175.674 177.584 -0.029 0.000 1.117 36 A CA -1.944 50.079 52.037 -0.023 0.000 0.723 36 A CB 1.102 20.076 19.000 -0.044 0.000 1.313 36 A HN -0.386 7.818 8.150 0.090 0.000 0.411 37 P HA 0.076 4.484 4.420 -0.020 0.000 0.214 37 P C -0.057 177.225 177.300 -0.030 0.000 1.162 37 P CA 0.821 63.896 63.100 -0.041 0.000 0.871 37 P CB 0.232 31.905 31.700 -0.045 0.000 0.783 38 V N -5.939 113.947 119.914 -0.047 0.000 3.156 38 V HA 0.316 4.431 4.120 -0.008 0.000 0.311 38 V C -1.519 174.575 176.094 0.000 0.000 1.208 38 V CA -2.660 59.627 62.300 -0.022 0.000 1.063 38 V CB 2.132 33.936 31.823 -0.031 0.000 1.098 38 V HN -0.763 7.375 8.190 -0.086 0.000 0.452 39 R N -0.545 119.969 120.500 0.022 0.000 2.598 39 R HA 0.178 4.579 4.340 0.103 0.000 0.279 39 R C -0.367 175.964 176.300 0.052 0.000 0.984 39 R CA -1.670 54.466 56.100 0.060 0.000 0.999 39 R CB 2.088 32.420 30.300 0.053 0.000 1.114 39 R HN 0.042 8.318 8.270 0.010 0.000 0.493 40 I N 1.816 122.441 120.570 0.091 0.000 2.710 40 I HA -0.421 3.778 4.170 0.048 0.000 0.286 40 I C 1.642 177.784 176.117 0.042 0.000 1.181 40 I CA 0.673 62.016 61.300 0.071 0.000 1.430 40 I CB -1.202 36.864 38.000 0.109 0.000 1.367 40 I HN 0.318 8.612 8.210 0.140 0.000 0.577 41 G N 7.015 115.828 108.800 0.021 0.000 2.162 41 G HA2 -0.417 3.546 3.960 0.005 0.000 0.260 41 G HA3 -0.417 3.554 3.960 0.017 0.000 0.260 41 G C -1.112 173.789 174.900 0.001 0.000 0.976 41 G CA 0.012 45.118 45.100 0.011 0.000 0.655 41 G HN 0.262 8.560 8.290 0.013 0.000 0.533 42 A N 0.872 123.691 122.820 -0.002 0.000 2.331 42 A HA 0.099 4.414 4.320 -0.008 0.000 0.283 42 A C -1.498 176.070 177.584 -0.027 0.000 1.142 42 A CA -0.491 51.539 52.037 -0.011 0.000 0.812 42 A CB 1.239 20.235 19.000 -0.008 0.000 1.074 42 A HN -0.474 7.620 8.150 0.003 0.058 0.497 43 K N 4.296 124.679 120.400 -0.029 0.000 2.262 43 K HA 0.381 4.802 4.320 -0.050 -0.131 0.282 43 K C -0.539 176.028 176.600 -0.055 0.000 1.066 43 K CA -0.523 55.738 56.287 -0.042 0.000 0.901 43 K CB 0.902 33.382 32.500 -0.033 0.000 1.089 43 K HN 0.222 8.459 8.250 -0.023 0.000 0.476 44 V N 1.506 121.371 119.914 -0.081 0.000 3.177 44 V HA 0.334 4.409 4.120 -0.075 0.000 0.319 44 V C -2.045 173.973 176.094 -0.126 0.000 1.125 44 V CA -2.759 59.481 62.300 -0.099 0.000 1.029 44 V CB 3.178 34.932 31.823 -0.115 0.000 1.119 44 V HN 0.468 8.602 8.190 -0.094 0.000 0.452 45 K N 0.536 120.858 120.400 -0.131 0.000 2.413 45 K HA 0.289 4.526 4.320 -0.139 0.000 0.257 45 K C -0.953 175.528 176.600 -0.198 0.000 0.946 45 K CA -1.809 54.396 56.287 -0.136 0.000 0.823 45 K CB 2.812 35.264 32.500 -0.080 0.000 1.109 45 K HN -0.565 7.616 8.250 -0.115 0.000 0.427 46 V N 7.550 127.298 119.914 -0.276 0.000 2.425 46 V HA -0.192 3.597 4.120 -0.551 0.000 0.276 46 V C -0.797 175.199 176.094 -0.163 0.000 1.017 46 V CA 0.477 62.543 62.300 -0.391 0.000 1.062 46 V CB 0.422 31.939 31.823 -0.510 0.000 0.997 46 V HN -0.220 7.821 8.190 -0.249 0.000 0.476 47 V N 8.487 128.332 119.914 -0.116 0.000 2.763 47 V HA -0.124 3.989 4.120 -0.011 0.000 0.306 47 V C -0.814 175.308 176.094 0.047 0.000 1.059 47 V CA -1.275 61.020 62.300 -0.009 0.000 1.138 47 V CB 1.270 33.108 31.823 0.026 0.000 0.940 47 V HN 0.101 8.198 8.190 -0.155 0.000 0.489 48 P HA 0.039 4.520 4.420 0.100 0.000 0.215 48 P C -0.805 176.597 177.300 0.170 0.000 1.157 48 P CA 1.073 64.239 63.100 0.111 0.000 0.856 48 P CB 0.654 32.410 31.700 0.094 0.000 0.786 49 H N -0.933 118.160 119.070 0.039 0.000 2.629 49 H HA 0.088 4.670 4.556 0.044 0.000 0.357 49 H C -0.808 174.558 175.328 0.062 0.000 1.121 49 H CA -0.801 55.273 56.048 0.044 0.000 1.406 49 H CB 1.286 31.067 29.762 0.031 0.000 1.456 49 H HN -0.294 8.131 8.280 0.242 0.000 0.579 50 S N 0.629 116.303 115.700 -0.045 0.000 2.554 50 S HA 0.017 4.748 4.470 0.091 -0.206 0.278 50 S C 0.051 174.672 174.600 0.034 0.000 1.242 50 S CA -0.117 58.094 58.200 0.018 0.000 1.051 50 S CB 1.006 64.198 63.200 -0.013 0.000 0.986 50 S HN 0.058 8.188 8.310 -0.301 0.000 0.502 51 E N 5.144 125.393 120.200 0.082 0.000 2.206 51 E HA -0.011 4.372 4.350 0.056 0.000 0.195 51 E C 0.612 177.232 176.600 0.032 0.000 0.935 51 E CA 1.606 58.044 56.400 0.062 0.000 0.875 51 E CB 0.611 30.354 29.700 0.072 0.000 0.841 51 E HN 0.119 8.720 8.360 0.125 -0.166 0.477 52 D N -3.603 116.832 120.400 0.058 0.000 2.320 52 D HA -0.047 4.569 4.640 -0.040 0.000 0.228 52 D C 0.979 177.302 176.300 0.039 0.000 0.978 52 D CA 1.079 55.089 54.000 0.016 0.000 0.905 52 D CB 1.376 42.190 40.800 0.024 0.000 1.051 52 D HN -0.105 8.342 8.370 0.129 0.000 0.471 53 G N -2.034 106.814 108.800 0.080 0.000 3.914 53 G HA2 -0.133 3.839 3.960 0.019 0.000 0.187 53 G HA3 -0.133 3.852 3.960 0.042 0.000 0.187 53 G C -1.135 173.802 174.900 0.062 0.000 0.927 53 G CA 0.022 45.152 45.100 0.049 0.000 0.893 53 G HN -0.388 7.981 8.290 0.131 0.000 0.354 54 T N 2.854 117.472 114.554 0.107 0.000 2.817 54 T HA 0.243 4.620 4.350 0.046 0.000 0.293 54 T C -1.189 173.562 174.700 0.085 0.000 0.964 54 T CA 0.122 62.268 62.100 0.075 0.000 1.085 54 T CB 0.282 69.189 68.868 0.064 0.000 0.921 54 T HN -0.301 8.038 8.240 0.165 0.000 0.502 55 I N 4.129 124.738 120.570 0.065 0.000 3.093 55 I HA 0.177 4.441 4.170 0.157 0.000 0.308 55 I C -1.575 174.610 176.117 0.113 0.000 1.303 55 I CA -1.221 60.151 61.300 0.120 0.000 0.975 55 I CB 4.044 42.122 38.000 0.130 0.000 1.286 55 I HN 0.103 8.338 8.210 0.043 0.000 0.459 56 S N 2.348 118.184 115.700 0.227 0.000 2.422 56 S HA 0.179 4.710 4.470 0.102 0.000 0.308 56 S C 0.366 175.067 174.600 0.168 0.000 1.097 56 S CA -1.208 57.121 58.200 0.215 0.000 1.099 56 S CB 0.430 63.908 63.200 0.463 0.000 0.976 56 S HN 0.262 8.796 8.310 0.373 0.000 0.471 57 Q N 7.932 127.771 119.800 0.064 0.000 2.230 57 Q HA -0.227 4.151 4.340 0.063 0.000 0.202 57 Q C 0.803 176.805 176.000 0.002 0.000 0.963 57 Q CA 2.041 57.866 55.803 0.036 0.000 0.866 57 Q CB 0.085 28.828 28.738 0.008 0.000 0.931 57 Q HN 0.717 9.006 8.270 0.031 0.000 0.452 58 R N -2.111 118.342 120.500 -0.079 0.000 2.066 58 R HA -0.220 4.044 4.340 -0.127 0.000 0.232 58 R C 1.872 178.087 176.300 -0.141 0.000 1.131 58 R CA 2.272 58.254 56.100 -0.197 0.000 0.955 58 R CB 0.208 30.252 30.300 -0.427 0.000 0.851 58 R HN -0.469 7.727 8.270 -0.095 0.016 0.432 59 F N -3.710 116.292 119.950 0.087 0.000 2.558 59 F HA -0.052 4.510 4.527 0.057 0.000 0.298 59 F C -0.431 175.397 175.800 0.046 0.000 1.119 59 F CA 0.733 58.785 58.000 0.087 0.000 1.451 59 F CB 0.325 39.450 39.000 0.207 0.000 1.091 59 F HN -0.778 7.511 8.300 -0.018 0.000 0.563 60 L N -0.784 120.568 121.223 0.215 0.000 2.838 60 L HA -0.330 4.091 4.340 0.134 0.000 0.287 60 L C 0.090 177.014 176.870 0.089 0.000 1.124 60 L CA 1.577 56.497 54.840 0.134 0.000 1.091 60 L CB -1.117 41.008 42.059 0.109 0.000 1.448 60 L HN -0.584 7.538 8.230 0.193 0.224 0.455 61 G N 4.443 113.286 108.800 0.071 0.000 2.327 61 G HA2 -0.192 3.786 3.960 0.029 0.000 0.159 61 G HA3 -0.192 3.794 3.960 0.044 0.000 0.159 61 G C -1.298 173.631 174.900 0.048 0.000 1.056 61 G CA -0.461 44.667 45.100 0.046 0.000 0.751 61 G HN -0.241 8.086 8.290 0.061 0.000 0.488 62 Q N -1.366 118.465 119.800 0.051 0.000 2.892 62 Q HA 0.521 4.890 4.340 0.048 0.000 0.307 62 Q C -1.971 174.023 176.000 -0.011 0.000 1.039 62 Q CA -1.474 54.363 55.803 0.056 0.000 0.792 62 Q CB 4.185 33.020 28.738 0.163 0.000 1.504 62 Q HN -0.279 8.013 8.270 0.036 0.000 0.487 63 T N 0.625 115.170 114.554 -0.015 0.000 3.143 63 T HA 0.350 4.748 4.350 -0.102 -0.109 0.312 63 T C -1.569 173.096 174.700 -0.059 0.000 0.986 63 T CA -0.316 61.750 62.100 -0.058 0.000 1.024 63 T CB 2.023 70.868 68.868 -0.038 0.000 1.030 63 T HN 0.063 8.315 8.240 0.019 0.000 0.448 64 G N 2.801 111.534 108.800 -0.112 0.000 3.042 64 G HA2 0.914 4.850 3.960 -0.056 0.000 0.278 64 G HA3 0.914 4.803 3.960 -0.133 -0.009 0.278 64 G C -2.859 171.985 174.900 -0.095 0.000 1.371 64 G CA -1.745 43.295 45.100 -0.099 0.000 1.009 64 G HN -0.258 7.934 8.290 -0.163 0.000 0.523 65 I N -2.339 118.188 120.570 -0.073 0.000 2.648 65 I HA 0.435 4.707 4.170 -0.061 -0.138 0.304 65 I C -0.173 175.908 176.117 -0.059 0.000 1.009 65 I CA -1.377 59.889 61.300 -0.057 0.000 1.114 65 I CB 3.301 41.281 38.000 -0.033 0.000 1.293 65 I HN -0.418 7.754 8.210 -0.063 0.000 0.449 66 V N 4.839 124.723 119.914 -0.050 0.000 2.415 66 V HA 0.005 4.328 4.120 -0.050 -0.234 0.267 66 V C 0.666 176.740 176.094 -0.034 0.000 1.042 66 V CA 1.393 63.666 62.300 -0.045 0.000 1.000 66 V CB -1.022 30.774 31.823 -0.044 0.000 1.015 66 V HN 0.168 8.331 8.190 -0.045 0.000 0.478 67 V N 9.611 129.502 119.914 -0.037 0.000 2.488 67 V HA -0.166 3.939 4.120 -0.025 0.000 0.246 67 V C 0.004 176.071 176.094 -0.044 0.000 1.046 67 V CA 2.450 64.729 62.300 -0.034 0.000 1.053 67 V CB 0.272 32.075 31.823 -0.033 0.000 0.679 67 V HN 0.368 8.533 8.190 -0.041 0.000 0.458 68 G N -2.967 105.799 108.800 -0.055 0.000 2.571 68 G HA2 0.186 4.093 3.960 -0.089 0.000 0.304 68 G HA3 0.186 4.093 3.960 -0.088 0.000 0.304 68 G C -2.726 172.124 174.900 -0.085 0.000 1.314 68 G CA -1.255 43.798 45.100 -0.078 0.000 0.975 68 G HN -0.930 7.329 8.290 -0.052 0.000 0.485 69 L N -0.323 120.841 121.223 -0.099 0.000 2.330 69 L HA 0.450 4.666 4.340 -0.206 0.000 0.271 69 L C -0.811 175.872 176.870 -0.313 0.000 1.013 69 L CA -2.340 52.360 54.840 -0.233 0.000 0.816 69 L CB 4.313 46.209 42.059 -0.272 0.000 1.287 69 L HN -0.038 8.149 8.230 -0.073 0.000 0.435 70 V N -1.791 117.873 119.914 -0.416 0.000 2.387 70 V HA 0.023 4.082 4.120 -0.101 0.000 0.260 70 V C -1.834 174.028 176.094 -0.386 0.000 1.054 70 V CA 0.250 62.394 62.300 -0.260 0.000 0.967 70 V CB -0.236 31.501 31.823 -0.144 0.000 1.036 70 V HN 0.099 8.039 8.190 -0.417 0.000 0.481 71 F N 6.204 126.246 119.950 0.153 0.000 2.640 71 F HA 0.177 4.779 4.527 0.125 0.000 0.324 71 F C -0.776 175.114 175.800 0.149 0.000 1.077 71 F CA -2.236 55.873 58.000 0.183 0.000 0.965 71 F CB 4.103 43.317 39.000 0.356 0.000 1.351 71 F HN -0.681 7.757 8.300 0.230 0.000 0.487 72 D N 1.945 122.535 120.400 0.317 0.000 2.660 72 D HA -0.153 4.566 4.640 0.132 0.000 0.253 72 D C -1.262 175.123 176.300 0.140 0.000 1.256 72 D CA 1.554 55.642 54.000 0.148 0.000 0.914 72 D CB 0.188 41.018 40.800 0.050 0.000 1.137 72 D HN -0.054 8.523 8.370 0.346 0.000 0.542 73 D N 3.695 124.178 120.400 0.139 0.000 2.338 73 D HA 0.042 4.805 4.640 0.206 0.000 0.255 73 D C -1.166 175.181 176.300 0.078 0.000 1.237 73 D CA -1.367 52.714 54.000 0.136 0.000 0.883 73 D CB 0.749 41.614 40.800 0.109 0.000 1.087 73 D HN 0.028 8.471 8.370 0.122 0.000 0.485 74 P HA 0.047 4.475 4.420 0.013 0.000 0.312 74 P C 0.249 177.572 177.300 0.038 0.000 1.307 74 P CA -0.844 62.274 63.100 0.029 0.000 0.738 74 P CB 0.646 32.350 31.700 0.006 0.000 1.422 75 A N -2.805 120.030 122.820 0.024 0.000 2.235 75 A HA -0.055 4.279 4.320 0.025 0.000 0.208 75 A C 0.320 177.923 177.584 0.031 0.000 1.172 75 A CA 1.699 53.750 52.037 0.024 0.000 0.786 75 A CB -0.642 18.366 19.000 0.014 0.000 0.804 75 A HN 0.136 8.295 8.150 0.014 0.000 0.479 76 T N -3.144 111.436 114.554 0.043 0.000 3.170 76 T HA 0.110 4.484 4.350 0.039 0.000 0.288 76 T C -1.225 173.519 174.700 0.074 0.000 0.992 76 T CA -0.927 61.203 62.100 0.050 0.000 0.909 76 T CB 0.341 69.237 68.868 0.045 0.000 1.133 76 T HN -0.606 7.593 8.240 0.048 0.069 0.530 77 Q N -1.403 118.451 119.800 0.089 0.000 3.245 77 Q HA -0.434 3.983 4.340 0.128 0.000 0.024 77 Q C -2.524 173.597 176.000 0.202 0.000 1.715 77 Q CA 1.437 57.312 55.803 0.120 0.000 0.237 77 Q CB 0.072 28.856 28.738 0.076 0.000 0.587 77 Q HN -0.703 7.490 8.270 0.077 0.123 0.322 78 Y N 0.525 120.856 120.300 0.051 0.000 2.604 78 Y HA 0.242 4.822 4.550 0.051 0.000 0.331 78 Y C -2.853 173.111 175.900 0.106 0.000 1.158 78 Y CA -1.732 56.407 58.100 0.066 0.000 1.056 78 Y CB 2.530 41.026 38.460 0.060 0.000 1.330 78 Y HN 0.058 8.494 8.280 0.260 0.000 0.457 79 P HA -0.030 3.707 4.420 -1.138 0.000 0.213 79 P C -1.163 175.988 177.300 -0.249 0.000 1.169 79 P CA 1.701 64.216 63.100 -0.974 0.000 0.885 79 P CB 0.600 31.701 31.700 -0.999 0.000 0.779 80 D N -4.287 116.004 120.400 -0.182 0.000 2.469 80 D HA 0.084 4.693 4.640 -0.051 0.000 0.240 80 D C -1.084 175.186 176.300 -0.049 0.000 1.087 80 D CA 0.678 54.630 54.000 -0.080 0.000 0.876 80 D CB 0.883 41.640 40.800 -0.071 0.000 1.160 80 D HN 0.204 8.446 8.370 -0.213 0.000 0.497 81 D N -2.156 118.208 120.400 -0.060 0.000 2.523 81 D HA 0.369 4.995 4.640 -0.023 0.000 0.236 81 D C -1.274 175.018 176.300 -0.013 0.000 1.094 81 D CA -3.104 50.874 54.000 -0.036 0.000 0.942 81 D CB 2.882 43.651 40.800 -0.051 0.000 1.447 81 D HN -0.682 7.631 8.370 -0.094 0.000 0.479 82 P HA -0.015 4.572 4.420 0.058 -0.131 0.220 82 P C -1.269 176.040 177.300 0.015 0.000 1.152 82 P CA 0.962 64.079 63.100 0.029 0.000 0.812 82 P CB 0.989 32.706 31.700 0.028 0.000 0.792 83 L N -5.920 115.292 121.223 -0.018 0.000 2.235 83 L HA 0.376 4.706 4.340 -0.016 0.000 0.260 83 L C -1.524 175.311 176.870 -0.058 0.000 1.025 83 L CA -2.079 52.742 54.840 -0.030 0.000 0.836 83 L CB 2.656 44.696 42.059 -0.032 0.000 1.395 83 L HN -0.952 7.258 8.230 -0.033 0.000 0.443 84 I N -6.576 113.961 120.570 -0.056 0.000 2.575 84 I HA 0.240 4.617 4.170 -0.071 -0.249 0.285 84 I C -0.791 175.306 176.117 -0.033 0.000 1.085 84 I CA -0.386 60.882 61.300 -0.053 0.000 1.403 84 I CB 0.657 38.631 38.000 -0.044 0.000 1.409 84 I HN 0.083 8.271 8.210 -0.037 0.000 0.557 85 Q N 2.609 122.395 119.800 -0.024 0.000 2.305 85 Q HA 0.579 5.042 4.340 0.033 -0.103 0.271 85 Q C -2.009 173.996 176.000 0.009 0.000 1.046 85 Q CA -1.548 54.252 55.803 -0.005 0.000 0.798 85 Q CB 4.315 33.020 28.738 -0.056 0.000 1.286 85 Q HN -0.199 8.048 8.270 -0.038 0.000 0.435 86 V N 4.736 124.691 119.914 0.070 0.000 2.435 86 V HA 0.385 4.654 4.120 -0.086 -0.200 0.290 86 V C -1.950 174.044 176.094 -0.167 0.000 1.030 86 V CA -1.052 61.201 62.300 -0.080 0.000 0.881 86 V CB 2.492 34.171 31.823 -0.241 0.000 0.983 86 V HN 0.207 8.556 8.190 0.264 0.000 0.445 87 L N 7.737 128.881 121.223 -0.131 0.000 2.319 87 L HA 0.679 5.113 4.340 -0.108 -0.159 0.281 87 L C -1.429 175.410 176.870 -0.051 0.000 1.005 87 L CA -1.458 53.333 54.840 -0.083 0.000 0.828 87 L CB 3.100 45.146 42.059 -0.021 0.000 1.227 87 L HN -0.082 8.088 8.230 -0.101 0.000 0.415 88 V N 5.854 125.781 119.914 0.022 0.000 2.834 88 V HA -0.042 4.094 4.120 0.027 0.000 0.301 88 V C -0.318 175.833 176.094 0.095 0.000 1.066 88 V CA -0.130 62.228 62.300 0.097 0.000 1.052 88 V CB 1.331 33.326 31.823 0.287 0.000 1.021 88 V HN 0.042 8.285 8.190 0.088 0.000 0.480 89 E N 7.640 127.879 120.200 0.064 0.000 2.265 89 E HA -0.259 4.116 4.350 0.041 0.000 0.272 89 E C 0.645 177.280 176.600 0.057 0.000 1.067 89 E CA 1.432 57.860 56.400 0.048 0.000 0.900 89 E CB -0.100 29.618 29.700 0.030 0.000 1.017 89 E HN 0.638 9.030 8.360 0.053 0.000 0.431 90 G N 4.218 113.050 108.800 0.052 0.000 2.205 90 G HA2 -0.450 3.531 3.960 0.036 0.000 0.261 90 G HA3 -0.450 3.532 3.960 0.037 0.000 0.261 90 G C -1.014 173.922 174.900 0.059 0.000 0.980 90 G CA 0.094 45.221 45.100 0.045 0.000 0.632 90 G HN 0.453 8.772 8.290 0.047 0.000 0.533 91 L N -0.253 121.031 121.223 0.101 0.000 2.687 91 L HA 0.347 4.730 4.340 0.071 0.000 0.252 91 L C 0.135 177.112 176.870 0.178 0.000 1.115 91 L CA -0.667 54.256 54.840 0.138 0.000 0.893 91 L CB 1.518 43.713 42.059 0.227 0.000 1.670 91 L HN -0.670 7.414 8.230 0.115 0.215 0.531 92 G N -2.520 106.434 108.800 0.257 0.000 2.574 92 G HA2 0.319 4.374 3.960 0.159 0.000 0.248 92 G HA3 0.319 4.413 3.960 0.224 0.000 0.248 92 G C -2.084 173.064 174.900 0.412 0.000 1.422 92 G CA -0.753 44.509 45.100 0.271 0.000 1.051 92 G HN -0.044 8.380 8.290 0.223 0.000 0.560 93 E N -1.874 118.506 120.200 0.299 0.000 2.292 93 E HA 0.499 5.012 4.350 0.004 -0.160 0.272 93 E C -1.917 174.745 176.600 0.102 0.000 0.881 93 E CA -1.787 54.685 56.400 0.120 0.000 0.754 93 E CB 3.241 32.959 29.700 0.031 0.000 1.201 93 E HN -0.124 8.372 8.360 0.228 0.000 0.425 94 D N 2.540 122.898 120.400 -0.071 0.000 2.531 94 D HA 0.217 4.786 4.640 -0.118 0.000 0.244 94 D C -2.140 173.890 176.300 -0.449 0.000 1.090 94 D CA -1.730 52.131 54.000 -0.231 0.000 0.989 94 D CB 3.669 44.285 40.800 -0.308 0.000 1.433 94 D HN 0.185 8.439 8.370 -0.192 0.000 0.492 95 L N -1.529 119.350 121.223 -0.574 0.000 2.272 95 L HA 0.338 4.641 4.340 -0.285 -0.135 0.289 95 L C -0.966 175.433 176.870 -0.785 0.000 1.032 95 L CA -1.799 52.748 54.840 -0.487 0.000 0.810 95 L CB -0.939 40.924 42.059 -0.327 0.000 1.205 95 L HN 0.193 8.109 8.230 -0.524 0.000 0.422 96 F N 0.612 120.388 119.950 -0.290 0.000 2.618 96 F HA 0.195 4.470 4.527 -0.420 0.000 0.332 96 F C -1.542 174.069 175.800 -0.315 0.000 1.061 96 F CA -1.319 56.491 58.000 -0.317 0.000 0.974 96 F CB 3.348 42.248 39.000 -0.168 0.000 1.310 96 F HN -0.368 7.922 8.300 -0.016 0.000 0.491 97 F N -2.331 117.721 119.950 0.169 0.000 2.378 97 F HA 0.331 4.885 4.527 0.045 0.000 0.325 97 F C -0.502 175.330 175.800 0.054 0.000 1.097 97 F CA -2.956 55.089 58.000 0.075 0.000 1.079 97 F CB 0.159 39.192 39.000 0.056 0.000 1.240 97 F HN 0.186 8.610 8.300 0.207 0.000 0.519 98 P HA 0.028 4.495 4.420 0.079 0.000 0.229 98 P C -0.294 177.058 177.300 0.087 0.000 1.160 98 P CA 1.427 64.591 63.100 0.108 0.000 0.777 98 P CB 0.371 32.108 31.700 0.062 0.000 0.814 99 E N -5.843 114.425 120.200 0.114 0.000 2.472 99 E HA -0.033 4.342 4.350 0.042 0.000 0.196 99 E C 0.526 177.181 176.600 0.092 0.000 1.033 99 E CA 0.368 56.806 56.400 0.063 0.000 0.886 99 E CB -0.909 28.794 29.700 0.006 0.000 0.944 99 E HN 0.385 8.809 8.360 0.175 0.041 0.492 100 E N 0.289 120.588 120.200 0.164 0.000 2.035 100 E HA -0.049 4.389 4.350 0.146 0.000 0.191 100 E C 0.598 177.248 176.600 0.083 0.000 0.966 100 E CA 1.744 58.244 56.400 0.167 0.000 0.823 100 E CB 1.399 31.271 29.700 0.287 0.000 0.791 100 E HN -0.599 7.711 8.360 0.221 0.183 0.459 101 L N -3.874 117.376 121.223 0.044 0.000 2.387 101 L HA 0.243 4.561 4.340 -0.036 0.000 0.266 101 L C -1.212 175.643 176.870 -0.024 0.000 1.059 101 L CA -1.285 53.530 54.840 -0.040 0.000 0.801 101 L CB 1.980 43.938 42.059 -0.169 0.000 1.223 101 L HN -0.692 7.583 8.230 0.076 0.000 0.456 102 E N -2.793 117.382 120.200 -0.041 0.000 2.378 102 E HA 0.334 4.673 4.350 -0.019 0.000 0.265 102 E C -1.314 175.260 176.600 -0.042 0.000 0.932 102 E CA -2.721 53.662 56.400 -0.029 0.000 0.795 102 E CB 2.363 32.053 29.700 -0.017 0.000 1.296 102 E HN -0.286 8.040 8.360 -0.058 0.000 0.438 103 L N 1.394 122.599 121.223 -0.030 0.000 2.361 103 L HA -0.005 4.311 4.340 -0.042 0.000 0.278 103 L C -0.264 176.588 176.870 -0.030 0.000 1.113 103 L CA -0.415 54.406 54.840 -0.032 0.000 0.849 103 L CB 0.742 42.788 42.059 -0.021 0.000 1.155 103 L HN 0.311 8.528 8.230 -0.021 0.000 0.452 104 A N 7.053 129.852 122.820 -0.036 0.000 2.547 104 A HA -0.046 4.255 4.320 -0.031 0.000 0.233 104 A C -0.780 176.791 177.584 -0.022 0.000 1.067 104 A CA -0.602 51.416 52.037 -0.031 0.000 0.763 104 A CB -0.995 17.984 19.000 -0.035 0.000 1.007 104 A HN 0.122 8.246 8.150 -0.044 0.000 0.506 105 P HA -0.085 4.328 4.420 -0.012 0.000 0.215 105 P C -0.338 176.955 177.300 -0.012 0.000 1.160 105 P CA 0.217 63.309 63.100 -0.014 0.000 0.869 105 P CB 0.257 31.950 31.700 -0.012 0.000 0.782 106 E N 0.000 120.192 120.200 -0.013 0.000 2.725 106 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 106 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 106 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 106 E HN 0.000 8.352 8.360 -0.014 0.000 0.440