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 2ro8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTDEQIS EFKEAFSLFD KDGDGCITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLN LMARKMKDT 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 4.306 4.320 -0.023 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 D N 0.311 120.697 120.400 -0.024 0.000 2.708 2 D HA -0.208 4.420 4.640 -0.019 0.000 0.236 2 D C -0.994 175.288 176.300 -0.030 0.000 1.146 2 D CA 1.273 55.259 54.000 -0.023 0.000 0.662 2 D CB -0.689 40.099 40.800 -0.019 0.000 1.059 2 D HN 0.121 8.479 8.370 -0.021 0.000 0.428 3 Q N -2.602 117.178 119.800 -0.033 0.000 3.147 3 Q HA -0.364 3.953 4.340 -0.038 0.000 0.042 3 Q C -2.083 173.884 176.000 -0.055 0.000 1.663 3 Q CA 0.473 56.252 55.803 -0.039 0.000 0.283 3 Q CB 0.489 29.209 28.738 -0.029 0.000 0.585 3 Q HN -0.266 7.980 8.270 -0.031 0.006 0.322 4 L N 3.147 124.327 121.223 -0.072 0.000 2.417 4 L HA 0.133 4.396 4.340 -0.129 0.000 0.268 4 L C 1.074 177.889 176.870 -0.091 0.000 1.158 4 L CA 0.040 54.813 54.840 -0.113 0.000 0.819 4 L CB 0.476 42.443 42.059 -0.153 0.000 1.112 4 L HN 0.191 8.383 8.230 -0.064 0.000 0.458 5 T N 0.442 114.933 114.554 -0.106 0.000 2.852 5 T HA 0.242 4.562 4.350 -0.050 0.000 0.281 5 T C 0.326 174.987 174.700 -0.065 0.000 0.993 5 T CA -1.799 60.259 62.100 -0.070 0.000 0.933 5 T CB 1.597 70.430 68.868 -0.058 0.000 1.187 5 T HN -0.101 8.264 8.240 -0.141 -0.210 0.559 6 D N 0.493 120.871 120.400 -0.036 0.000 2.123 6 D HA -0.141 4.492 4.640 -0.011 0.000 0.200 6 D C 2.230 178.521 176.300 -0.014 0.000 0.976 6 D CA 3.331 57.320 54.000 -0.018 0.000 0.831 6 D CB -0.605 40.190 40.800 -0.008 0.000 0.974 6 D HN 0.344 8.696 8.370 -0.030 0.000 0.469 7 E N -0.968 119.221 120.200 -0.018 0.000 2.077 7 E HA -0.402 3.960 4.350 0.020 0.000 0.193 7 E C 2.412 179.007 176.600 -0.009 0.000 0.989 7 E CA 2.974 59.375 56.400 0.001 0.000 0.800 7 E CB -0.977 28.725 29.700 0.003 0.000 0.746 7 E HN 0.522 8.869 8.360 -0.022 0.000 0.452 8 Q N -1.175 118.562 119.800 -0.106 0.000 2.291 8 Q HA -0.213 4.018 4.340 -0.181 0.000 0.205 8 Q C 2.736 178.464 176.000 -0.453 0.000 0.970 8 Q CA 2.338 57.950 55.803 -0.319 0.000 0.876 8 Q CB -0.026 28.445 28.738 -0.445 0.000 0.935 8 Q HN -0.610 7.597 8.270 -0.104 0.000 0.455 9 I N 0.606 121.079 120.570 -0.160 0.000 2.270 9 I HA -0.396 3.809 4.170 0.058 0.000 0.239 9 I C 1.332 177.566 176.117 0.195 0.000 1.080 9 I CA 3.389 64.714 61.300 0.042 0.000 1.383 9 I CB 0.262 38.295 38.000 0.055 0.000 1.097 9 I HN -0.607 7.377 8.210 -0.111 0.160 0.420 10 S N 0.540 116.301 115.700 0.101 0.000 2.370 10 S HA -0.424 4.075 4.470 0.050 0.000 0.226 10 S C 1.927 176.620 174.600 0.154 0.000 1.033 10 S CA 4.012 62.264 58.200 0.086 0.000 1.011 10 S CB -0.024 63.201 63.200 0.041 0.000 0.852 10 S HN 0.695 8.908 8.310 0.051 0.127 0.457 11 E N 1.512 121.835 120.200 0.204 0.000 2.110 11 E HA -0.262 4.195 4.350 0.178 0.000 0.193 11 E C 2.133 179.014 176.600 0.467 0.000 0.988 11 E CA 2.785 59.350 56.400 0.275 0.000 0.804 11 E CB -0.480 29.390 29.700 0.284 0.000 0.745 11 E HN -0.044 8.295 8.360 0.157 0.115 0.458 12 F N -0.677 119.440 119.950 0.278 0.000 2.102 12 F HA -0.289 4.580 4.527 0.570 0.000 0.298 12 F C 2.100 178.264 175.800 0.606 0.000 1.105 12 F CA 2.018 60.339 58.000 0.536 0.000 1.239 12 F CB -0.265 39.053 39.000 0.530 0.000 0.991 12 F HN -0.719 7.907 8.300 0.691 0.089 0.474 13 K N -0.284 120.450 120.400 0.556 0.000 2.026 13 K HA -0.507 3.792 4.320 -0.035 0.000 0.208 13 K C 2.145 178.775 176.600 0.050 0.000 1.048 13 K CA 4.161 60.489 56.287 0.068 0.000 0.929 13 K CB -0.108 32.230 32.500 -0.270 0.000 0.713 13 K HN 0.625 9.073 8.250 0.521 0.115 0.439 14 E N -1.399 118.837 120.200 0.059 0.000 2.110 14 E HA -0.322 3.999 4.350 -0.048 0.000 0.193 14 E C 2.481 179.022 176.600 -0.097 0.000 0.988 14 E CA 2.896 59.284 56.400 -0.019 0.000 0.804 14 E CB -0.685 29.012 29.700 -0.006 0.000 0.745 14 E HN 0.083 8.510 8.360 0.111 0.000 0.458 15 A N -0.098 122.695 122.820 -0.046 0.000 1.902 15 A HA -0.290 3.736 4.320 -0.491 0.000 0.217 15 A C 1.601 178.883 177.584 -0.502 0.000 1.181 15 A CA 3.178 55.048 52.037 -0.279 0.000 0.623 15 A CB -0.554 18.490 19.000 0.074 0.000 0.818 15 A HN -0.202 7.931 8.150 0.111 0.083 0.443 16 F N -0.948 118.753 119.950 -0.416 0.000 2.113 16 F HA -0.327 3.924 4.527 -0.460 0.000 0.297 16 F C 1.651 177.302 175.800 -0.248 0.000 1.103 16 F CA 2.979 60.675 58.000 -0.507 0.000 1.248 16 F CB 0.560 39.160 39.000 -0.667 0.000 0.999 16 F HN 0.061 8.319 8.300 0.058 0.076 0.475 17 S N -0.613 115.093 115.700 0.011 0.000 2.402 17 S HA -0.302 4.155 4.470 -0.021 0.000 0.229 17 S C 2.196 176.680 174.600 -0.194 0.000 1.021 17 S CA 3.368 61.536 58.200 -0.053 0.000 0.974 17 S CB 0.048 63.243 63.200 -0.007 0.000 0.800 17 S HN 0.128 8.488 8.310 0.082 0.000 0.484 18 L N 2.255 123.306 121.223 -0.286 0.000 2.046 18 L HA -0.266 3.941 4.340 -0.222 0.000 0.208 18 L C 0.657 177.329 176.870 -0.330 0.000 1.077 18 L CA 2.497 57.132 54.840 -0.342 0.000 0.747 18 L CB -0.353 41.414 42.059 -0.486 0.000 0.896 18 L HN -0.218 7.816 8.230 -0.296 0.018 0.432 19 F N -7.572 112.223 119.950 -0.257 0.000 2.604 19 F HA -0.182 4.232 4.527 -0.189 0.000 0.298 19 F C 0.312 175.920 175.800 -0.320 0.000 1.131 19 F CA -0.109 57.720 58.000 -0.285 0.000 1.457 19 F CB -0.131 38.650 39.000 -0.365 0.000 1.095 19 F HN -0.732 7.111 8.300 -0.583 0.108 0.574 20 D N -0.846 119.424 120.400 -0.218 0.000 2.558 20 D HA 0.111 4.634 4.640 -0.194 0.000 0.221 20 D C 0.832 177.072 176.300 -0.100 0.000 1.143 20 D CA -1.937 51.944 54.000 -0.198 0.000 1.010 20 D CB -1.318 39.340 40.800 -0.237 0.000 1.068 20 D HN -0.660 7.350 8.370 -0.277 0.194 0.511 21 K N 4.535 124.896 120.400 -0.065 0.000 2.077 21 K HA -0.376 3.920 4.320 -0.041 0.000 0.213 21 K C 0.979 177.556 176.600 -0.037 0.000 1.051 21 K CA 2.866 59.128 56.287 -0.042 0.000 0.929 21 K CB -0.043 32.440 32.500 -0.027 0.000 0.715 21 K HN -0.332 7.847 8.250 -0.059 0.036 0.451 22 D N -6.005 114.375 120.400 -0.034 0.000 2.340 22 D HA -0.003 4.626 4.640 -0.018 0.000 0.220 22 D C 0.756 177.046 176.300 -0.018 0.000 1.039 22 D CA -0.902 53.085 54.000 -0.021 0.000 0.866 22 D CB -0.779 40.013 40.800 -0.014 0.000 0.913 22 D HN -0.632 7.712 8.370 -0.039 0.002 0.523 23 G N -0.117 108.665 108.800 -0.029 0.000 2.341 23 G HA2 -0.368 3.677 3.960 -0.021 0.000 0.292 23 G HA3 -0.368 3.584 3.960 -0.013 0.000 0.292 23 G C 0.458 175.368 174.900 0.016 0.000 1.021 23 G CA 1.371 46.463 45.100 -0.013 0.000 0.905 23 G HN 0.024 8.103 8.290 -0.048 0.182 0.508 24 D N -0.117 120.296 120.400 0.021 0.000 2.339 24 D HA -0.136 4.524 4.640 0.035 0.000 0.217 24 D C 1.574 177.925 176.300 0.084 0.000 1.050 24 D CA -0.937 53.087 54.000 0.040 0.000 0.856 24 D CB 0.234 41.051 40.800 0.029 0.000 0.922 24 D HN -0.239 8.664 8.370 0.002 -0.532 0.518 25 G N 0.216 109.097 108.800 0.136 0.000 2.137 25 G HA2 -0.480 3.742 3.960 0.437 0.000 0.237 25 G HA3 -0.480 3.600 3.960 0.200 0.000 0.237 25 G C -1.300 173.800 174.900 0.333 0.000 1.002 25 G CA 0.437 45.701 45.100 0.274 0.000 0.702 25 G HN 0.918 9.749 8.290 0.102 -0.479 0.515 26 C N -1.403 118.015 119.300 0.197 0.000 2.686 26 C HA 0.822 5.678 4.460 0.303 -0.214 0.318 26 C C -1.061 173.938 174.990 0.014 0.000 1.160 26 C CA -0.854 58.265 59.018 0.169 0.000 1.396 26 C CB 3.316 31.119 27.740 0.104 0.000 1.924 26 C HN 0.344 9.087 8.230 0.099 -0.453 0.471 27 I N 4.355 124.934 120.570 0.014 0.000 2.339 27 I HA 0.577 4.881 4.170 -0.144 -0.221 0.290 27 I C 0.179 176.285 176.117 -0.020 0.000 0.994 27 I CA -2.145 59.101 61.300 -0.090 0.000 1.191 27 I CB 0.432 38.343 38.000 -0.148 0.000 1.343 27 I HN 0.300 8.597 8.210 0.145 0.000 0.458 28 T N 2.721 117.254 114.554 -0.035 0.000 2.936 28 T HA 0.491 4.840 4.350 -0.001 0.000 0.282 28 T C 1.852 176.532 174.700 -0.033 0.000 1.003 28 T CA -2.419 59.670 62.100 -0.018 0.000 1.005 28 T CB 2.893 71.752 68.868 -0.014 0.000 1.097 28 T HN 0.345 8.828 8.240 -0.054 -0.276 0.532 29 T N -1.194 113.346 114.554 -0.023 0.000 2.881 29 T HA -0.423 3.904 4.350 -0.039 0.000 0.270 29 T C 1.662 176.339 174.700 -0.039 0.000 1.068 29 T CA 4.547 66.628 62.100 -0.031 0.000 1.131 29 T CB -0.428 68.428 68.868 -0.021 0.000 0.871 29 T HN 0.656 8.889 8.240 -0.013 0.000 0.479 30 K N 2.111 122.492 120.400 -0.032 0.000 2.025 30 K HA -0.285 4.018 4.320 -0.028 0.000 0.207 30 K C 2.010 178.586 176.600 -0.041 0.000 1.049 30 K CA 3.352 59.621 56.287 -0.031 0.000 0.933 30 K CB -0.278 32.208 32.500 -0.022 0.000 0.714 30 K HN -0.366 7.836 8.250 -0.026 0.032 0.438 31 E N -0.191 119.980 120.200 -0.049 0.000 2.047 31 E HA -0.312 4.014 4.350 -0.039 0.000 0.191 31 E C 2.729 179.271 176.600 -0.097 0.000 0.987 31 E CA 2.825 59.190 56.400 -0.058 0.000 0.799 31 E CB 0.013 29.673 29.700 -0.067 0.000 0.752 31 E HN -0.740 7.593 8.360 -0.046 0.000 0.449 32 L N -0.436 120.713 121.223 -0.124 0.000 2.046 32 L HA -0.287 3.874 4.340 -0.297 0.000 0.208 32 L C 1.794 178.580 176.870 -0.141 0.000 1.077 32 L CA 3.208 57.939 54.840 -0.182 0.000 0.747 32 L CB -0.320 41.657 42.059 -0.136 0.000 0.896 32 L HN 0.554 8.619 8.230 -0.096 0.108 0.432 33 G N -2.771 105.977 108.800 -0.086 0.000 2.418 33 G HA2 -0.346 3.575 3.960 -0.064 0.000 0.217 33 G HA3 -0.346 3.624 3.960 -0.047 -0.038 0.217 33 G C 1.062 175.929 174.900 -0.054 0.000 1.158 33 G CA 2.596 47.658 45.100 -0.063 0.000 0.771 33 G HN 0.752 8.783 8.290 -0.074 0.214 0.545 34 T N 5.242 119.767 114.554 -0.047 0.000 2.665 34 T HA -0.436 3.902 4.350 -0.019 0.000 0.268 34 T C 2.263 176.949 174.700 -0.024 0.000 1.035 34 T CA 4.702 66.786 62.100 -0.026 0.000 1.151 34 T CB -0.450 68.410 68.868 -0.014 0.000 0.862 34 T HN 0.342 8.350 8.240 -0.051 0.201 0.438 35 V N 2.285 122.167 119.914 -0.054 0.000 2.244 35 V HA -0.418 3.713 4.120 0.019 0.000 0.244 35 V C 1.948 178.002 176.094 -0.067 0.000 1.042 35 V CA 4.398 66.662 62.300 -0.060 0.000 1.006 35 V CB -0.314 31.369 31.823 -0.232 0.000 0.641 35 V HN -0.201 7.939 8.190 -0.082 0.001 0.446 36 M N -2.031 117.510 119.600 -0.099 0.000 2.108 36 M HA -0.470 3.969 4.480 -0.069 0.000 0.261 36 M C 2.082 178.359 176.300 -0.038 0.000 1.066 36 M CA 2.369 57.627 55.300 -0.070 0.000 1.107 36 M CB -1.151 31.404 32.600 -0.074 0.000 1.356 36 M HN 0.397 8.493 8.290 -0.130 0.116 0.406 37 R N -0.326 120.153 120.500 -0.034 0.000 2.080 37 R HA -0.274 4.239 4.340 -0.019 -0.184 0.236 37 R C 3.128 179.422 176.300 -0.010 0.000 1.137 37 R CA 3.492 59.581 56.100 -0.020 0.000 0.943 37 R CB -0.130 30.160 30.300 -0.018 0.000 0.846 37 R HN 0.766 8.870 8.270 -0.043 0.141 0.431 38 S N -1.649 114.049 115.700 -0.005 0.000 2.507 38 S HA -0.135 4.339 4.470 0.006 0.000 0.235 38 S C 0.755 175.362 174.600 0.011 0.000 0.988 38 S CA 2.236 60.440 58.200 0.007 0.000 0.944 38 S CB -0.213 62.999 63.200 0.019 0.000 0.762 38 S HN -0.305 7.889 8.310 -0.009 0.110 0.526 39 L N -0.230 120.996 121.223 0.004 0.000 2.928 39 L HA 0.186 4.537 4.340 0.019 0.000 0.236 39 L C 0.591 177.462 176.870 0.002 0.000 1.290 39 L CA -0.810 54.035 54.840 0.008 0.000 1.099 39 L CB -1.115 40.946 42.059 0.003 0.000 1.437 39 L HN -0.465 7.568 8.230 -0.006 0.193 0.493 40 G N -0.155 108.646 108.800 0.002 0.000 2.200 40 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.268 40 G HA3 -0.444 3.517 3.960 0.002 0.000 0.268 40 G C -0.535 174.362 174.900 -0.005 0.000 0.986 40 G CA 1.095 46.195 45.100 -0.000 0.000 0.677 40 G HN -0.299 7.902 8.290 0.003 0.091 0.532 41 Q N 0.360 120.155 119.800 -0.010 0.000 2.226 41 Q HA 0.159 4.492 4.340 -0.012 0.000 0.256 41 Q C -1.833 174.157 176.000 -0.017 0.000 0.962 41 Q CA -1.225 54.569 55.803 -0.015 0.000 0.887 41 Q CB 2.885 31.610 28.738 -0.022 0.000 1.282 41 Q HN -0.471 7.692 8.270 -0.010 0.101 0.449 42 N N 2.387 121.077 118.700 -0.016 0.000 2.711 42 N HA 0.314 5.043 4.740 -0.018 0.000 0.263 42 N C -2.114 173.386 175.510 -0.017 0.000 1.667 42 N CA -1.595 51.445 53.050 -0.016 0.000 0.785 42 N CB 0.442 38.922 38.487 -0.012 0.000 1.231 42 N HN 0.201 8.572 8.380 -0.015 0.000 0.503 43 P HA 0.025 4.435 4.420 -0.018 0.000 0.272 43 P C -1.126 176.163 177.300 -0.017 0.000 1.223 43 P CA -0.399 62.689 63.100 -0.020 0.000 0.784 43 P CB 0.557 32.242 31.700 -0.026 0.000 0.923 44 T N 2.327 116.873 114.554 -0.014 0.000 2.868 44 T HA -0.042 4.301 4.350 -0.012 0.000 0.292 44 T C 0.874 175.566 174.700 -0.013 0.000 1.028 44 T CA -0.457 61.635 62.100 -0.012 0.000 1.059 44 T CB 0.906 69.768 68.868 -0.010 0.000 0.991 44 T HN -0.142 8.089 8.240 -0.014 0.000 0.531 45 E N 3.021 123.214 120.200 -0.011 0.000 2.051 45 E HA -0.372 3.970 4.350 -0.013 0.000 0.192 45 E C 2.068 178.662 176.600 -0.010 0.000 0.991 45 E CA 3.988 60.381 56.400 -0.011 0.000 0.799 45 E CB -0.265 29.430 29.700 -0.009 0.000 0.748 45 E HN 0.501 8.855 8.360 -0.010 0.000 0.449 46 A N -1.748 121.068 122.820 -0.008 0.000 1.940 46 A HA -0.128 4.365 4.320 -0.006 -0.176 0.219 46 A C 2.337 179.916 177.584 -0.008 0.000 1.176 46 A CA 2.808 54.841 52.037 -0.007 0.000 0.631 46 A CB -0.970 18.027 19.000 -0.006 0.000 0.814 46 A HN 0.194 8.340 8.150 -0.008 0.000 0.446 47 E N -0.695 119.499 120.200 -0.010 0.000 2.051 47 E HA -0.281 4.063 4.350 -0.010 0.000 0.192 47 E C 2.242 178.835 176.600 -0.013 0.000 0.991 47 E CA 2.742 59.136 56.400 -0.011 0.000 0.799 47 E CB -0.569 29.124 29.700 -0.013 0.000 0.748 47 E HN 0.202 8.469 8.360 -0.010 0.088 0.449 48 L N -1.474 119.740 121.223 -0.015 0.000 2.046 48 L HA -0.425 3.902 4.340 -0.022 0.000 0.208 48 L C 2.499 179.362 176.870 -0.012 0.000 1.077 48 L CA 3.166 57.995 54.840 -0.018 0.000 0.747 48 L CB -0.438 41.608 42.059 -0.022 0.000 0.896 48 L HN -0.092 8.052 8.230 -0.015 0.077 0.432 49 Q N -0.767 119.028 119.800 -0.008 0.000 2.046 49 Q HA -0.411 3.928 4.340 -0.002 0.000 0.200 49 Q C 2.612 178.610 176.000 -0.002 0.000 0.975 49 Q CA 3.705 59.506 55.803 -0.003 0.000 0.836 49 Q CB -0.200 28.537 28.738 -0.003 0.000 0.896 49 Q HN -0.141 8.114 8.270 -0.009 0.010 0.428 50 D N 0.583 120.981 120.400 -0.004 0.000 2.117 50 D HA -0.248 4.391 4.640 -0.002 0.000 0.197 50 D C 2.213 178.510 176.300 -0.004 0.000 0.987 50 D CA 3.033 57.031 54.000 -0.004 0.000 0.829 50 D CB -0.348 40.449 40.800 -0.005 0.000 0.961 50 D HN 0.157 8.417 8.370 -0.006 0.106 0.460 51 M N 1.091 120.687 119.600 -0.007 0.000 2.080 51 M HA -0.322 4.152 4.480 -0.010 0.000 0.260 51 M C 1.980 178.279 176.300 -0.003 0.000 1.068 51 M CA 2.510 57.805 55.300 -0.009 0.000 1.109 51 M CB -0.190 32.401 32.600 -0.015 0.000 1.342 51 M HN 0.168 8.337 8.290 -0.009 0.116 0.405 52 I N -1.001 119.570 120.570 0.002 0.000 2.226 52 I HA -0.636 3.546 4.170 0.020 0.000 0.245 52 I C 1.784 177.908 176.117 0.013 0.000 1.100 52 I CA 3.809 65.116 61.300 0.013 0.000 1.374 52 I CB -0.284 37.725 38.000 0.015 0.000 1.057 52 I HN 0.092 8.300 8.210 -0.002 0.000 0.413 53 N N -1.121 117.584 118.700 0.008 0.000 2.272 53 N HA -0.355 4.391 4.740 0.010 0.000 0.185 53 N C 0.923 176.436 175.510 0.004 0.000 1.014 53 N CA 2.710 55.765 53.050 0.007 0.000 0.870 53 N CB -0.266 38.223 38.487 0.004 0.000 0.975 53 N HN 0.135 8.329 8.380 0.005 0.188 0.433 54 E N -2.611 117.589 120.200 0.001 0.000 2.150 54 E HA -0.184 4.165 4.350 -0.003 0.000 0.193 54 E C 1.261 177.860 176.600 -0.002 0.000 0.985 54 E CA 2.190 58.588 56.400 -0.002 0.000 0.814 54 E CB 0.344 30.041 29.700 -0.006 0.000 0.752 54 E HN -0.548 7.686 8.360 0.000 0.127 0.466 55 V N -3.715 116.201 119.914 0.003 0.000 3.590 55 V HA 0.019 4.136 4.120 -0.004 0.000 0.265 55 V C 1.205 177.306 176.094 0.012 0.000 1.239 55 V CA 1.209 63.512 62.300 0.004 0.000 1.117 55 V CB 0.327 32.157 31.823 0.011 0.000 0.818 55 V HN -0.686 7.379 8.190 0.006 0.129 0.451 56 D N 2.024 122.433 120.400 0.016 0.000 2.826 56 D HA -0.082 4.674 4.640 0.028 -0.100 0.247 56 D C 0.239 176.547 176.300 0.013 0.000 1.238 56 D CA -0.859 53.152 54.000 0.020 0.000 0.894 56 D CB -1.854 38.957 40.800 0.020 0.000 1.100 56 D HN -0.150 8.055 8.370 0.013 0.173 0.453 57 A N 0.515 123.339 122.820 0.008 0.000 2.104 57 A HA -0.345 3.976 4.320 0.002 0.000 0.223 57 A C 0.763 178.351 177.584 0.007 0.000 1.164 57 A CA 2.531 54.570 52.037 0.004 0.000 0.659 57 A CB -0.288 18.711 19.000 -0.001 0.000 0.808 57 A HN 0.255 8.266 8.150 0.007 0.143 0.465 58 D N -4.407 116.000 120.400 0.012 0.000 2.216 58 D HA -0.067 4.580 4.640 0.011 0.000 0.208 58 D C 1.027 177.336 176.300 0.015 0.000 0.960 58 D CA 0.014 54.022 54.000 0.014 0.000 0.861 58 D CB 0.459 41.270 40.800 0.019 0.000 0.985 58 D HN -0.174 8.141 8.370 0.014 0.064 0.493 59 G N 1.608 110.418 108.800 0.017 0.000 2.467 59 G HA2 -0.319 3.748 3.960 0.015 0.000 0.242 59 G HA3 -0.319 3.649 3.960 0.013 0.000 0.242 59 G C -0.764 174.147 174.900 0.019 0.000 1.127 59 G CA 0.111 45.220 45.100 0.016 0.000 0.924 59 G HN 0.204 8.698 8.290 0.019 -0.192 0.499 60 N N -0.334 118.381 118.700 0.025 0.000 2.317 60 N HA 0.057 4.812 4.740 0.025 0.000 0.199 60 N C 0.957 176.484 175.510 0.029 0.000 1.145 60 N CA -0.942 52.125 53.050 0.029 0.000 0.882 60 N CB 1.029 39.538 38.487 0.038 0.000 1.113 60 N HN 0.310 9.340 8.380 0.027 -0.634 0.486 61 G N 1.075 109.893 108.800 0.029 0.000 2.159 61 G HA2 -0.407 3.595 3.960 0.022 0.000 0.256 61 G HA3 -0.407 3.565 3.960 0.021 0.000 0.256 61 G C -1.333 173.587 174.900 0.034 0.000 0.977 61 G CA 0.770 45.886 45.100 0.026 0.000 0.652 61 G HN 0.637 9.550 8.290 0.029 -0.605 0.531 62 T N -3.735 110.849 114.554 0.050 0.000 2.865 62 T HA 0.581 5.067 4.350 0.057 -0.102 0.294 62 T C -0.994 173.771 174.700 0.108 0.000 1.119 62 T CA -2.590 59.552 62.100 0.069 0.000 1.007 62 T CB 3.776 72.684 68.868 0.067 0.000 1.225 62 T HN -0.215 8.581 8.240 0.051 -0.525 0.515 63 I N 0.796 121.463 120.570 0.162 0.000 2.354 63 I HA 0.334 4.775 4.170 0.198 -0.152 0.292 63 I C -0.977 175.375 176.117 0.391 0.000 0.989 63 I CA -0.894 60.564 61.300 0.263 0.000 1.188 63 I CB 1.453 39.659 38.000 0.343 0.000 1.342 63 I HN 0.092 8.386 8.210 0.140 0.000 0.457 64 D N 5.997 126.544 120.400 0.245 0.000 2.507 64 D HA 0.258 5.245 4.640 0.282 -0.178 0.280 64 D C 0.681 176.868 176.300 -0.190 0.000 1.219 64 D CA -1.148 52.941 54.000 0.148 0.000 1.085 64 D CB 2.774 43.617 40.800 0.072 0.000 1.134 64 D HN 0.151 8.951 8.370 0.169 -0.328 0.583 65 F N -0.311 119.305 119.950 -0.556 0.000 2.118 65 F HA 0.110 3.695 4.527 -1.570 0.000 0.293 65 F C -1.512 174.180 175.800 -0.180 0.000 1.102 65 F CA 3.881 61.408 58.000 -0.788 0.000 1.247 65 F CB -1.713 36.907 39.000 -0.634 0.000 1.017 65 F HN 0.397 8.641 8.300 -0.094 0.000 0.475 66 P HA -0.181 3.878 4.420 -0.602 0.000 0.218 66 P C 1.260 178.415 177.300 -0.242 0.000 1.149 66 P CA 2.882 65.749 63.100 -0.387 0.000 0.817 66 P CB -0.596 31.021 31.700 -0.139 0.000 0.785 67 E N -3.530 116.598 120.200 -0.119 0.000 2.150 67 E HA -0.282 4.042 4.350 -0.043 0.000 0.193 67 E C 1.999 178.604 176.600 0.008 0.000 0.985 67 E CA 3.021 59.404 56.400 -0.028 0.000 0.814 67 E CB -0.541 29.184 29.700 0.041 0.000 0.752 67 E HN 0.553 8.830 8.360 -0.103 0.022 0.466 68 F N 1.026 120.878 119.950 -0.163 0.000 2.259 68 F HA -0.187 4.360 4.527 0.032 0.000 0.298 68 F C 0.635 176.364 175.800 -0.117 0.000 1.088 68 F CA 2.728 60.691 58.000 -0.062 0.000 1.358 68 F CB 0.263 39.320 39.000 0.095 0.000 1.040 68 F HN -0.738 7.418 8.300 0.005 0.147 0.505 69 L N -0.878 120.140 121.223 -0.342 0.000 2.141 69 L HA -0.527 3.718 4.340 -0.157 0.000 0.209 69 L C 2.003 178.769 176.870 -0.173 0.000 1.094 69 L CA 3.196 57.878 54.840 -0.264 0.000 0.763 69 L CB -0.493 41.383 42.059 -0.306 0.000 0.908 69 L HN -0.093 7.774 8.230 -0.370 0.141 0.437 70 N N -0.225 118.379 118.700 -0.161 0.000 2.106 70 N HA -0.286 4.405 4.740 -0.081 0.000 0.188 70 N C 2.294 177.739 175.510 -0.109 0.000 1.029 70 N CA 3.380 56.368 53.050 -0.103 0.000 0.848 70 N CB -0.162 38.281 38.487 -0.075 0.000 1.007 70 N HN -0.552 7.606 8.380 -0.172 0.119 0.423 71 L N 1.368 122.502 121.223 -0.147 0.000 2.017 71 L HA -0.305 3.980 4.340 -0.092 0.000 0.208 71 L C 1.487 178.230 176.870 -0.213 0.000 1.073 71 L CA 3.372 58.121 54.840 -0.151 0.000 0.745 71 L CB -0.214 41.768 42.059 -0.128 0.000 0.894 71 L HN -0.396 7.744 8.230 -0.150 0.000 0.432 72 M N -3.298 116.079 119.600 -0.371 0.000 2.349 72 M HA -0.148 4.140 4.480 -0.319 0.000 0.266 72 M C 2.229 178.509 176.300 -0.033 0.000 1.076 72 M CA 1.100 56.192 55.300 -0.347 0.000 1.126 72 M CB -1.504 30.606 32.600 -0.817 0.000 1.392 72 M HN 0.046 8.039 8.290 -0.494 0.000 0.440 73 A N 0.622 123.439 122.820 -0.004 0.000 1.929 73 A HA -0.225 4.149 4.320 0.089 0.000 0.216 73 A C 1.343 178.926 177.584 -0.001 0.000 1.176 73 A CA 2.879 54.935 52.037 0.030 0.000 0.628 73 A CB -0.707 18.287 19.000 -0.010 0.000 0.816 73 A HN 0.196 8.070 8.150 -0.077 0.230 0.444 74 R N -3.733 116.750 120.500 -0.029 0.000 2.093 74 R HA -0.134 4.195 4.340 -0.018 0.000 0.224 74 R C 2.836 179.123 176.300 -0.022 0.000 1.101 74 R CA 1.669 57.753 56.100 -0.026 0.000 0.979 74 R CB 0.008 30.288 30.300 -0.034 0.000 0.877 74 R HN -0.201 8.038 8.270 -0.052 0.000 0.441 75 K N 1.403 121.781 120.400 -0.036 0.000 2.057 75 K HA -0.186 4.117 4.320 -0.029 0.000 0.207 75 K C 2.217 178.815 176.600 -0.004 0.000 1.049 75 K CA 2.327 58.594 56.287 -0.032 0.000 0.931 75 K CB -0.277 32.184 32.500 -0.065 0.000 0.714 75 K HN -0.490 7.653 8.250 -0.057 0.073 0.440 76 M N -2.694 116.918 119.600 0.020 0.000 2.800 76 M HA -0.193 4.318 4.480 0.051 0.000 0.235 76 M C 0.399 176.715 176.300 0.027 0.000 1.057 76 M CA 0.157 55.486 55.300 0.048 0.000 1.066 76 M CB -1.315 31.344 32.600 0.099 0.000 1.558 76 M HN -0.416 7.887 8.290 0.021 0.000 0.551 77 K N -0.948 119.459 120.400 0.011 0.000 2.127 77 K HA -0.257 4.066 4.320 0.005 0.000 0.208 77 K C 0.769 177.374 176.600 0.008 0.000 1.047 77 K CA 1.691 57.981 56.287 0.006 0.000 0.927 77 K CB -0.118 32.381 32.500 -0.001 0.000 0.716 77 K HN -0.773 7.234 8.250 0.005 0.246 0.450 78 D N 0.194 120.601 120.400 0.011 0.000 3.630 78 D HA -0.199 4.446 4.640 0.009 0.000 0.263 78 D C -0.754 175.553 176.300 0.012 0.000 1.483 78 D CA 1.380 55.387 54.000 0.012 0.000 1.036 78 D CB -0.215 40.596 40.800 0.018 0.000 1.204 78 D HN -0.389 7.970 8.370 0.012 0.018 0.644 79 T N 0.000 114.559 114.554 0.008 0.000 3.816 79 T HA 0.000 4.354 4.350 0.007 0.000 0.228 79 T CA 0.000 62.104 62.100 0.007 0.000 1.349 79 T CB 0.000 68.870 68.868 0.004 0.000 0.612 79 T HN 0.000 8.244 8.240 0.006 0.000 0.658