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 2wwv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEELEEVVMG LIINSGQARS LAYAALKQAK QGDFAAAKAM MDQSRMALNE DATA SEQUENCE AHLVQTKLIE GDAGEGKMKV SLVLVEAQLH LMTSMLAREL ITELIELHEK DATA SEQUENCE LKA 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 4.314 4.320 -0.010 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 E N -0.224 119.970 120.200 -0.010 0.000 2.223 2 E HA -0.585 3.759 4.350 -0.010 0.000 0.249 2 E C 1.802 178.395 176.600 -0.011 0.000 1.008 2 E CA 4.516 60.910 56.400 -0.010 0.000 0.975 2 E CB -0.234 29.461 29.700 -0.008 0.000 0.901 2 E HN 0.589 8.943 8.360 -0.009 0.000 0.537 3 E N -1.279 118.915 120.200 -0.011 0.000 2.006 3 E HA -0.197 4.146 4.350 -0.011 0.000 0.192 3 E C 2.274 178.866 176.600 -0.014 0.000 0.993 3 E CA 2.823 59.216 56.400 -0.011 0.000 0.808 3 E CB -0.481 29.213 29.700 -0.010 0.000 0.764 3 E HN -0.007 8.347 8.360 -0.009 0.000 0.449 4 L N -1.437 119.777 121.223 -0.015 0.000 2.064 4 L HA -0.429 3.900 4.340 -0.018 0.000 0.216 4 L C 2.428 179.285 176.870 -0.021 0.000 1.077 4 L CA 2.884 57.713 54.840 -0.018 0.000 0.766 4 L CB -0.780 41.269 42.059 -0.016 0.000 0.890 4 L HN -0.093 8.129 8.230 -0.013 0.000 0.435 5 E N -1.106 119.082 120.200 -0.020 0.000 2.046 5 E HA -0.462 3.871 4.350 -0.027 0.000 0.190 5 E C 2.046 178.630 176.600 -0.026 0.000 0.982 5 E CA 3.307 59.692 56.400 -0.024 0.000 0.800 5 E CB 0.030 29.718 29.700 -0.020 0.000 0.756 5 E HN 0.787 9.001 8.360 -0.017 0.136 0.449 6 E N -0.182 120.005 120.200 -0.021 0.000 2.150 6 E HA -0.222 4.115 4.350 -0.022 0.000 0.193 6 E C 2.499 179.086 176.600 -0.022 0.000 0.985 6 E CA 2.500 58.888 56.400 -0.020 0.000 0.814 6 E CB -0.390 29.301 29.700 -0.015 0.000 0.752 6 E HN -0.455 7.825 8.360 -0.018 0.069 0.466 7 V N 0.594 120.495 119.914 -0.021 0.000 2.358 7 V HA -0.403 3.707 4.120 -0.017 0.000 0.246 7 V C 1.957 178.034 176.094 -0.028 0.000 1.047 7 V CA 4.504 66.792 62.300 -0.021 0.000 1.035 7 V CB -0.375 31.436 31.823 -0.019 0.000 0.658 7 V HN 0.845 8.805 8.190 -0.020 0.219 0.452 8 V N 0.634 120.527 119.914 -0.035 0.000 2.343 8 V HA -0.566 3.526 4.120 -0.047 0.000 0.247 8 V C 1.701 177.755 176.094 -0.065 0.000 1.051 8 V CA 5.045 67.315 62.300 -0.050 0.000 1.036 8 V CB -0.438 31.352 31.823 -0.054 0.000 0.654 8 V HN -0.025 7.965 8.190 -0.032 0.181 0.451 9 M N -0.758 118.808 119.600 -0.057 0.000 2.108 9 M HA -0.473 3.958 4.480 -0.082 0.000 0.261 9 M C 2.306 178.579 176.300 -0.045 0.000 1.066 9 M CA 4.525 59.790 55.300 -0.059 0.000 1.107 9 M CB -0.497 32.078 32.600 -0.041 0.000 1.356 9 M HN -0.186 8.076 8.290 -0.046 0.000 0.406 10 G N -1.041 107.741 108.800 -0.030 0.000 2.418 10 G HA2 -0.332 3.621 3.960 -0.013 0.000 0.217 10 G HA3 -0.332 3.621 3.960 -0.013 0.000 0.217 10 G C 0.998 175.890 174.900 -0.013 0.000 1.158 10 G CA 2.029 47.119 45.100 -0.017 0.000 0.771 10 G HN -0.186 8.006 8.290 -0.029 0.080 0.545 11 L N 2.047 123.258 121.223 -0.020 0.000 2.046 11 L HA -0.416 3.928 4.340 0.006 0.000 0.208 11 L C 2.124 178.991 176.870 -0.006 0.000 1.077 11 L CA 3.354 58.188 54.840 -0.009 0.000 0.747 11 L CB -0.240 41.809 42.059 -0.016 0.000 0.896 11 L HN 0.202 8.233 8.230 -0.028 0.182 0.432 12 I N -0.245 120.288 120.570 -0.062 0.000 2.179 12 I HA -0.389 3.730 4.170 -0.085 0.000 0.242 12 I C 2.807 178.927 176.117 0.005 0.000 1.088 12 I CA 3.249 64.482 61.300 -0.111 0.000 1.357 12 I CB -1.124 36.696 38.000 -0.301 0.000 1.051 12 I HN 0.606 8.656 8.210 -0.081 0.112 0.409 13 I N 0.010 120.575 120.570 -0.008 0.000 2.179 13 I HA -0.553 3.632 4.170 0.026 0.000 0.242 13 I C 2.105 178.243 176.117 0.034 0.000 1.088 13 I CA 3.533 64.843 61.300 0.016 0.000 1.357 13 I CB -1.403 36.599 38.000 0.003 0.000 1.051 13 I HN 0.498 8.689 8.210 -0.030 0.000 0.409 14 N N 0.514 119.232 118.700 0.029 0.000 2.069 14 N HA -0.328 4.431 4.740 0.032 0.000 0.191 14 N C 2.393 177.935 175.510 0.054 0.000 1.031 14 N CA 3.331 56.402 53.050 0.036 0.000 0.852 14 N CB -0.292 38.213 38.487 0.030 0.000 1.018 14 N HN 0.416 8.627 8.380 0.017 0.179 0.423 15 S N 0.331 116.076 115.700 0.074 0.000 2.370 15 S HA -0.301 4.216 4.470 0.078 0.000 0.226 15 S C 2.040 176.695 174.600 0.092 0.000 1.033 15 S CA 3.585 61.843 58.200 0.097 0.000 1.011 15 S CB -0.432 62.861 63.200 0.155 0.000 0.852 15 S HN 0.522 8.756 8.310 0.069 0.117 0.457 16 G N 1.015 109.881 108.800 0.110 0.000 2.418 16 G HA2 -0.326 3.688 3.960 0.090 0.000 0.217 16 G HA3 -0.326 3.680 3.960 0.076 0.000 0.217 16 G C 1.130 176.063 174.900 0.054 0.000 1.158 16 G CA 1.858 47.009 45.100 0.084 0.000 0.771 16 G HN 0.230 8.413 8.290 0.122 0.179 0.545 17 Q N 2.633 122.463 119.800 0.049 0.000 2.084 17 Q HA -0.307 4.056 4.340 0.039 0.000 0.202 17 Q C 2.161 178.187 176.000 0.044 0.000 0.978 17 Q CA 2.506 58.333 55.803 0.041 0.000 0.844 17 Q CB -0.605 28.153 28.738 0.034 0.000 0.898 17 Q HN 0.329 8.449 8.270 0.051 0.181 0.426 18 A N 0.842 123.690 122.820 0.046 0.000 1.865 18 A HA -0.328 4.017 4.320 0.040 0.000 0.217 18 A C 1.906 179.519 177.584 0.049 0.000 1.191 18 A CA 3.213 55.277 52.037 0.045 0.000 0.623 18 A CB -0.719 18.309 19.000 0.047 0.000 0.826 18 A HN 0.417 8.411 8.150 0.049 0.185 0.444 19 R N -1.379 119.150 120.500 0.049 0.000 2.073 19 R HA -0.419 3.954 4.340 0.055 0.000 0.234 19 R C 1.971 178.318 176.300 0.078 0.000 1.134 19 R CA 3.425 59.556 56.100 0.053 0.000 0.952 19 R CB -0.125 30.192 30.300 0.029 0.000 0.850 19 R HN -0.040 8.259 8.270 0.048 0.000 0.433 20 S N 0.014 115.754 115.700 0.066 0.000 2.365 20 S HA -0.282 4.248 4.470 0.100 0.000 0.225 20 S C 2.387 177.052 174.600 0.107 0.000 1.039 20 S CA 3.849 62.100 58.200 0.086 0.000 1.033 20 S CB -0.291 62.943 63.200 0.057 0.000 0.887 20 S HN -0.076 8.265 8.310 0.051 0.000 0.447 21 L N 0.101 121.365 121.223 0.070 0.000 2.046 21 L HA -0.351 4.016 4.340 0.045 0.000 0.208 21 L C 1.875 178.773 176.870 0.047 0.000 1.077 21 L CA 3.140 58.010 54.840 0.050 0.000 0.747 21 L CB -0.492 41.588 42.059 0.034 0.000 0.896 21 L HN 0.377 8.536 8.230 0.059 0.106 0.432 22 A N -0.247 122.610 122.820 0.061 0.000 1.865 22 A HA -0.417 3.919 4.320 0.027 0.000 0.217 22 A C 1.522 179.141 177.584 0.058 0.000 1.191 22 A CA 3.279 55.348 52.037 0.053 0.000 0.623 22 A CB -0.791 18.247 19.000 0.063 0.000 0.826 22 A HN 0.365 8.477 8.150 0.065 0.077 0.444 23 Y N -0.034 120.260 120.300 -0.009 0.000 2.165 23 Y HA -0.533 4.006 4.550 -0.017 0.000 0.286 23 Y C 1.505 177.389 175.900 -0.027 0.000 1.155 23 Y CA 3.286 61.377 58.100 -0.016 0.000 1.164 23 Y CB -0.064 38.389 38.460 -0.012 0.000 0.978 23 Y HN 0.386 8.799 8.280 0.222 0.000 0.513 24 A N -1.608 121.204 122.820 -0.013 0.000 1.902 24 A HA -0.478 3.744 4.320 -0.164 0.000 0.217 24 A C 1.697 179.183 177.584 -0.162 0.000 1.181 24 A CA 2.977 54.955 52.037 -0.097 0.000 0.623 24 A CB -1.208 17.797 19.000 0.009 0.000 0.818 24 A HN 0.228 8.380 8.150 0.130 0.076 0.443 25 A N -0.557 122.199 122.820 -0.107 0.000 1.908 25 A HA -0.342 3.925 4.320 -0.088 0.000 0.218 25 A C 1.725 179.206 177.584 -0.172 0.000 1.181 25 A CA 2.939 54.915 52.037 -0.102 0.000 0.627 25 A CB -0.599 18.372 19.000 -0.048 0.000 0.818 25 A HN 0.346 8.257 8.150 -0.057 0.205 0.445 26 L N -0.964 120.121 121.223 -0.230 0.000 2.046 26 L HA -0.357 3.825 4.340 -0.265 0.000 0.208 26 L C 1.471 178.096 176.870 -0.409 0.000 1.077 26 L CA 3.014 57.666 54.840 -0.312 0.000 0.747 26 L CB -0.557 41.321 42.059 -0.302 0.000 0.896 26 L HN -0.032 7.994 8.230 -0.206 0.080 0.432 27 K N -1.398 118.712 120.400 -0.483 0.000 2.063 27 K HA -0.517 3.562 4.320 -0.401 0.000 0.208 27 K C 2.212 178.644 176.600 -0.280 0.000 1.048 27 K CA 3.398 59.442 56.287 -0.405 0.000 0.928 27 K CB -0.217 32.043 32.500 -0.400 0.000 0.713 27 K HN -0.012 7.823 8.250 -0.569 0.074 0.442 28 Q N -2.241 117.415 119.800 -0.240 0.000 2.096 28 Q HA -0.293 3.941 4.340 -0.178 0.000 0.204 28 Q C 2.427 178.267 176.000 -0.268 0.000 0.982 28 Q CA 2.680 58.361 55.803 -0.203 0.000 0.850 28 Q CB -0.573 28.074 28.738 -0.151 0.000 0.901 28 Q HN -0.223 7.815 8.270 -0.237 0.089 0.422 29 A N -0.368 122.272 122.820 -0.300 0.000 1.902 29 A HA -0.299 3.751 4.320 -0.450 0.000 0.217 29 A C 2.621 179.966 177.584 -0.399 0.000 1.181 29 A CA 3.019 54.831 52.037 -0.375 0.000 0.623 29 A CB -0.814 17.984 19.000 -0.336 0.000 0.818 29 A HN -0.254 7.636 8.150 -0.276 0.095 0.443 30 K N -1.545 118.635 120.400 -0.366 0.000 2.147 30 K HA -0.298 3.918 4.320 -0.174 0.000 0.205 30 K C 2.129 178.618 176.600 -0.184 0.000 1.049 30 K CA 2.466 58.611 56.287 -0.237 0.000 0.936 30 K CB -0.113 32.269 32.500 -0.197 0.000 0.722 30 K HN -0.242 7.693 8.250 -0.389 0.082 0.446 31 Q N -3.853 115.820 119.800 -0.212 0.000 2.482 31 Q HA -0.034 4.228 4.340 -0.129 0.000 0.209 31 Q C 0.652 176.519 176.000 -0.221 0.000 0.961 31 Q CA 0.136 55.835 55.803 -0.174 0.000 0.945 31 Q CB 0.083 28.731 28.738 -0.150 0.000 1.012 31 Q HN -0.511 7.483 8.270 -0.240 0.131 0.515 32 G N -0.556 108.032 108.800 -0.352 0.000 2.136 32 G HA2 -0.376 3.392 3.960 -0.320 0.000 0.242 32 G HA3 -0.376 3.175 3.960 -0.757 -0.045 0.242 32 G C -0.586 173.936 174.900 -0.630 0.000 0.989 32 G CA -0.008 44.778 45.100 -0.524 0.000 0.682 32 G HN 0.037 7.875 8.290 -0.369 0.230 0.522 33 D N 1.798 121.901 120.400 -0.496 0.000 2.524 33 D HA 0.306 4.807 4.640 -0.232 0.000 0.222 33 D C -0.199 175.924 176.300 -0.294 0.000 1.142 33 D CA -1.922 51.891 54.000 -0.313 0.000 0.973 33 D CB -1.484 39.209 40.800 -0.178 0.000 1.025 33 D HN -0.181 7.887 8.370 -0.430 0.044 0.519 34 F N 2.358 122.294 119.950 -0.024 0.000 2.186 34 F HA -0.486 4.024 4.527 -0.028 0.000 0.299 34 F C 1.759 177.547 175.800 -0.020 0.000 1.090 34 F CA 3.757 61.744 58.000 -0.021 0.000 1.307 34 F CB -0.095 38.900 39.000 -0.008 0.000 1.019 34 F HN -0.669 7.402 8.300 -0.381 0.000 0.489 35 A N -0.213 122.695 122.820 0.147 0.000 1.858 35 A HA -0.382 3.992 4.320 0.090 0.000 0.216 35 A C 1.582 179.189 177.584 0.038 0.000 1.190 35 A CA 3.251 55.337 52.037 0.081 0.000 0.617 35 A CB -1.112 17.920 19.000 0.054 0.000 0.827 35 A HN 0.244 8.461 8.150 0.137 0.015 0.443 36 A N -1.704 121.118 122.820 0.005 0.000 1.930 36 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 36 A C 1.888 179.462 177.584 -0.016 0.000 1.175 36 A CA 2.218 54.246 52.037 -0.015 0.000 0.627 36 A CB -1.017 17.958 19.000 -0.041 0.000 0.815 36 A HN -0.059 8.086 8.150 -0.008 0.000 0.443 37 A N -0.869 121.940 122.820 -0.019 0.000 1.865 37 A HA -0.406 3.887 4.320 -0.045 0.000 0.217 37 A C 1.858 179.452 177.584 0.017 0.000 1.191 37 A CA 3.152 55.180 52.037 -0.015 0.000 0.623 37 A CB -0.848 18.149 19.000 -0.004 0.000 0.826 37 A HN -0.193 7.943 8.150 -0.024 0.000 0.444 38 K N -1.291 119.137 120.400 0.047 0.000 2.044 38 K HA -0.395 3.950 4.320 0.041 0.000 0.210 38 K C 2.144 178.758 176.600 0.023 0.000 1.049 38 K CA 3.243 59.554 56.287 0.041 0.000 0.927 38 K CB -0.028 32.503 32.500 0.052 0.000 0.713 38 K HN -0.038 8.255 8.250 0.072 0.000 0.443 39 A N -1.046 121.785 122.820 0.018 0.000 1.902 39 A HA -0.256 4.072 4.320 0.012 0.000 0.217 39 A C 2.527 180.116 177.584 0.007 0.000 1.181 39 A CA 3.184 55.228 52.037 0.011 0.000 0.623 39 A CB -0.692 18.313 19.000 0.008 0.000 0.818 39 A HN -0.231 7.931 8.150 0.021 0.000 0.443 40 M N -1.804 117.797 119.600 0.002 0.000 2.132 40 M HA -0.328 4.153 4.480 0.002 0.000 0.263 40 M C 2.463 178.767 176.300 0.006 0.000 1.065 40 M CA 2.669 57.969 55.300 -0.000 0.000 1.122 40 M CB -0.679 31.913 32.600 -0.013 0.000 1.365 40 M HN -0.108 8.106 8.290 -0.001 0.076 0.411 41 M N -0.720 118.885 119.600 0.007 0.000 2.117 41 M HA -0.469 4.019 4.480 0.013 0.000 0.262 41 M C 2.191 178.498 176.300 0.013 0.000 1.065 41 M CA 4.752 60.059 55.300 0.012 0.000 1.114 41 M CB -0.709 31.900 32.600 0.016 0.000 1.361 41 M HN 0.278 8.572 8.290 0.007 0.000 0.408 42 D N -0.281 120.126 120.400 0.012 0.000 2.104 42 D HA -0.295 4.350 4.640 0.010 0.000 0.194 42 D C 2.379 178.686 176.300 0.011 0.000 0.994 42 D CA 3.862 57.869 54.000 0.010 0.000 0.830 42 D CB -0.155 40.651 40.800 0.010 0.000 0.959 42 D HN -0.291 8.086 8.370 0.012 0.000 0.452 43 Q N -0.803 119.004 119.800 0.012 0.000 2.084 43 Q HA -0.343 4.005 4.340 0.013 0.000 0.202 43 Q C 2.607 178.617 176.000 0.017 0.000 0.978 43 Q CA 3.098 58.909 55.803 0.013 0.000 0.844 43 Q CB 0.038 28.783 28.738 0.012 0.000 0.898 43 Q HN -0.443 7.833 8.270 0.011 0.000 0.426 44 S N 0.145 115.856 115.700 0.018 0.000 2.359 44 S HA -0.479 4.007 4.470 0.026 0.000 0.224 44 S C 1.533 176.147 174.600 0.023 0.000 1.035 44 S CA 3.846 62.060 58.200 0.023 0.000 1.018 44 S CB -0.185 63.030 63.200 0.024 0.000 0.876 44 S HN 0.085 8.334 8.310 0.016 0.071 0.448 45 R N 1.089 121.599 120.500 0.018 0.000 2.083 45 R HA -0.348 4.001 4.340 0.014 0.000 0.237 45 R C 2.393 178.702 176.300 0.015 0.000 1.137 45 R CA 3.374 59.482 56.100 0.013 0.000 0.951 45 R CB -0.161 30.143 30.300 0.007 0.000 0.851 45 R HN 0.058 8.337 8.270 0.016 0.000 0.434 46 M N -1.501 118.108 119.600 0.015 0.000 2.117 46 M HA -0.394 4.095 4.480 0.015 0.000 0.262 46 M C 1.992 178.307 176.300 0.024 0.000 1.065 46 M CA 3.730 59.040 55.300 0.017 0.000 1.114 46 M CB -0.072 32.536 32.600 0.015 0.000 1.361 46 M HN -0.120 8.178 8.290 0.014 0.000 0.408 47 A N -0.237 122.598 122.820 0.026 0.000 1.902 47 A HA -0.294 4.044 4.320 0.029 0.000 0.217 47 A C 2.063 179.673 177.584 0.042 0.000 1.181 47 A CA 3.141 55.197 52.037 0.031 0.000 0.623 47 A CB -0.693 18.326 19.000 0.031 0.000 0.818 47 A HN 0.072 8.161 8.150 0.024 0.076 0.443 48 L N -2.599 118.651 121.223 0.044 0.000 2.056 48 L HA -0.478 3.904 4.340 0.070 0.000 0.207 48 L C 1.982 178.901 176.870 0.082 0.000 1.078 48 L CA 3.203 58.080 54.840 0.062 0.000 0.749 48 L CB -0.515 41.574 42.059 0.050 0.000 0.901 48 L HN -0.105 8.147 8.230 0.036 0.000 0.433 49 N N -0.391 118.341 118.700 0.053 0.000 2.069 49 N HA -0.410 4.359 4.740 0.049 0.000 0.191 49 N C 1.783 177.344 175.510 0.084 0.000 1.031 49 N CA 3.585 56.667 53.050 0.054 0.000 0.852 49 N CB -0.276 38.223 38.487 0.020 0.000 1.018 49 N HN 0.209 8.538 8.380 0.036 0.073 0.423 50 E N 0.107 120.343 120.200 0.060 0.000 2.077 50 E HA -0.315 4.066 4.350 0.051 0.000 0.193 50 E C 1.887 178.523 176.600 0.059 0.000 0.989 50 E CA 3.098 59.529 56.400 0.053 0.000 0.800 50 E CB 0.021 29.742 29.700 0.036 0.000 0.746 50 E HN -0.188 8.201 8.360 0.048 0.000 0.452 51 A N -0.918 121.942 122.820 0.066 0.000 1.877 51 A HA -0.291 4.050 4.320 0.035 0.000 0.216 51 A C 1.886 179.508 177.584 0.065 0.000 1.186 51 A CA 3.221 55.293 52.037 0.057 0.000 0.620 51 A CB -1.211 17.826 19.000 0.061 0.000 0.822 51 A HN -0.188 7.927 8.150 0.067 0.076 0.443 52 H N 0.263 119.343 119.070 0.016 0.000 2.353 52 H HA -0.253 4.313 4.556 0.017 0.000 0.300 52 H C 2.437 177.772 175.328 0.012 0.000 1.090 52 H CA 4.148 60.205 56.048 0.015 0.000 1.327 52 H CB 0.385 30.155 29.762 0.014 0.000 1.383 52 H HN 0.484 8.760 8.280 0.200 0.123 0.508 53 L N -1.536 119.776 121.223 0.147 0.000 2.046 53 L HA -0.326 4.096 4.340 0.136 0.000 0.208 53 L C 2.530 179.401 176.870 0.003 0.000 1.077 53 L CA 3.255 58.149 54.840 0.090 0.000 0.747 53 L CB -0.119 41.988 42.059 0.080 0.000 0.896 53 L HN 0.146 8.395 8.230 0.173 0.085 0.432 54 V N -1.000 118.912 119.914 -0.004 0.000 2.343 54 V HA -0.547 3.565 4.120 -0.013 0.000 0.247 54 V C 2.011 178.072 176.094 -0.056 0.000 1.051 54 V CA 4.019 66.306 62.300 -0.021 0.000 1.036 54 V CB -0.474 31.343 31.823 -0.010 0.000 0.654 54 V HN -0.368 7.832 8.190 0.017 0.000 0.451 55 Q N -0.829 118.911 119.800 -0.099 0.000 2.084 55 Q HA -0.358 3.928 4.340 -0.090 0.000 0.202 55 Q C 2.313 178.217 176.000 -0.160 0.000 0.978 55 Q CA 3.517 59.237 55.803 -0.139 0.000 0.844 55 Q CB -0.208 28.415 28.738 -0.193 0.000 0.898 55 Q HN 0.065 8.207 8.270 -0.095 0.071 0.426 56 T N 1.806 116.232 114.554 -0.213 0.000 2.665 56 T HA -0.493 3.762 4.350 -0.158 0.000 0.268 56 T C 1.835 176.497 174.700 -0.063 0.000 1.035 56 T CA 4.521 66.538 62.100 -0.138 0.000 1.151 56 T CB -0.662 68.167 68.868 -0.065 0.000 0.862 56 T HN 0.243 8.147 8.240 -0.261 0.180 0.438 57 K N 2.315 122.688 120.400 -0.045 0.000 2.097 57 K HA -0.245 4.065 4.320 -0.017 0.000 0.206 57 K C 2.377 178.959 176.600 -0.030 0.000 1.049 57 K CA 3.291 59.562 56.287 -0.026 0.000 0.933 57 K CB -0.312 32.178 32.500 -0.017 0.000 0.717 57 K HN -0.674 7.547 8.250 -0.048 0.000 0.442 58 L N -2.703 118.495 121.223 -0.041 0.000 2.362 58 L HA -0.230 4.094 4.340 -0.027 0.000 0.219 58 L C 1.670 178.519 176.870 -0.035 0.000 1.134 58 L CA 2.600 57.419 54.840 -0.036 0.000 0.807 58 L CB -0.119 41.916 42.059 -0.040 0.000 0.927 58 L HN -0.381 7.720 8.230 -0.051 0.098 0.447 59 I N -1.368 119.176 120.570 -0.043 0.000 2.867 59 I HA -0.302 3.851 4.170 -0.028 0.000 0.265 59 I C 2.139 178.244 176.117 -0.021 0.000 1.162 59 I CA 2.404 63.684 61.300 -0.033 0.000 1.471 59 I CB 0.127 38.101 38.000 -0.043 0.000 1.123 59 I HN -0.050 7.957 8.210 -0.054 0.170 0.440 60 E N 1.625 121.813 120.200 -0.019 0.000 2.072 60 E HA -0.217 4.129 4.350 -0.007 0.000 0.191 60 E C 1.235 177.830 176.600 -0.009 0.000 0.985 60 E CA 2.527 58.921 56.400 -0.010 0.000 0.801 60 E CB 0.401 30.096 29.700 -0.007 0.000 0.750 60 E HN 0.161 8.506 8.360 -0.026 0.000 0.452 61 G N -0.650 108.144 108.800 -0.011 0.000 3.820 61 G HA2 0.192 4.147 3.960 -0.009 0.000 0.293 61 G HA3 0.192 4.148 3.960 -0.007 0.000 0.293 61 G C -1.616 173.278 174.900 -0.010 0.000 1.152 61 G CA -1.118 43.977 45.100 -0.009 0.000 0.921 61 G HN -0.609 7.672 8.290 -0.014 0.000 0.544 62 D N 0.847 121.240 120.400 -0.011 0.000 2.923 62 D HA -0.399 4.362 4.640 -0.014 -0.129 0.220 62 D C 0.046 176.341 176.300 -0.009 0.000 1.099 62 D CA 0.544 54.537 54.000 -0.011 0.000 0.807 62 D CB -0.574 40.220 40.800 -0.010 0.000 1.155 62 D HN -0.815 7.467 8.370 -0.011 0.081 0.524 63 A N 4.970 127.784 122.820 -0.010 0.000 3.447 63 A HA -0.140 4.176 4.320 -0.007 0.000 0.142 63 A C 0.251 177.831 177.584 -0.007 0.000 1.271 63 A CA 1.018 53.051 52.037 -0.008 0.000 1.067 63 A CB 0.723 19.718 19.000 -0.009 0.000 1.324 63 A HN 0.334 8.477 8.150 -0.011 0.000 0.654 64 G N -2.594 106.202 108.800 -0.006 0.000 3.421 64 G HA2 -0.125 4.057 3.960 -0.005 0.000 0.686 64 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.686 64 G C -0.448 174.449 174.900 -0.004 0.000 1.056 64 G CA -0.331 44.766 45.100 -0.005 0.000 0.891 64 G HN -0.132 8.154 8.290 -0.007 0.000 0.514 65 E N 3.131 123.329 120.200 -0.004 0.000 2.106 65 E HA -0.152 4.196 4.350 -0.004 0.000 0.192 65 E C 0.611 177.210 176.600 -0.003 0.000 0.984 65 E CA 0.951 57.349 56.400 -0.004 0.000 0.806 65 E CB 0.228 29.926 29.700 -0.003 0.000 0.750 65 E HN 0.266 8.623 8.360 -0.004 0.000 0.458 66 G N -1.022 107.776 108.800 -0.003 0.000 2.562 66 G HA2 0.095 4.054 3.960 -0.002 0.000 0.275 66 G HA3 0.095 4.054 3.960 -0.002 0.000 0.275 66 G C -0.652 174.247 174.900 -0.002 0.000 1.196 66 G CA -1.046 44.053 45.100 -0.002 0.000 0.908 66 G HN -0.544 7.730 8.290 -0.003 0.014 0.524 67 K N -0.161 120.238 120.400 -0.001 0.000 2.155 67 K HA -0.323 3.997 4.320 -0.001 0.000 0.230 67 K C 1.163 177.762 176.600 -0.001 0.000 0.880 67 K CA 1.990 58.276 56.287 -0.001 0.000 1.043 67 K CB -0.206 32.293 32.500 -0.001 0.000 0.619 67 K HN -0.023 8.226 8.250 -0.001 0.000 0.681 68 M N -1.286 118.314 119.600 -0.001 0.000 2.159 68 M HA -0.080 4.400 4.480 -0.001 0.000 0.263 68 M C 0.994 177.293 176.300 -0.001 0.000 1.063 68 M CA 0.904 56.203 55.300 -0.001 0.000 1.110 68 M CB -0.743 31.857 32.600 -0.000 0.000 1.374 68 M HN -0.233 8.057 8.290 -0.001 0.000 0.411 69 K N 1.321 121.720 120.400 -0.002 0.000 2.611 69 K HA -0.133 4.186 4.320 -0.002 0.000 0.280 69 K C -0.731 175.867 176.600 -0.003 0.000 0.964 69 K CA 0.854 57.139 56.287 -0.002 0.000 1.029 69 K CB 0.605 33.103 32.500 -0.002 0.000 0.862 69 K HN -0.257 7.992 8.250 -0.001 0.000 0.501 70 V N -1.894 118.018 119.914 -0.004 0.000 3.155 70 V HA 0.382 4.662 4.120 -0.006 -0.163 0.313 70 V C -0.444 175.646 176.094 -0.006 0.000 1.162 70 V CA -2.761 59.536 62.300 -0.005 0.000 1.048 70 V CB 1.894 33.713 31.823 -0.006 0.000 1.092 70 V HN -0.130 8.058 8.190 -0.003 0.000 0.447 71 S N -0.660 115.035 115.700 -0.008 0.000 2.544 71 S HA -0.118 4.347 4.470 -0.009 0.000 0.290 71 S C 1.708 176.302 174.600 -0.009 0.000 1.276 71 S CA 0.327 58.521 58.200 -0.009 0.000 1.075 71 S CB 0.427 63.619 63.200 -0.012 0.000 0.849 71 S HN 0.162 8.467 8.310 -0.009 0.000 0.494 72 L N 8.139 129.357 121.223 -0.008 0.000 2.046 72 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 72 L C 1.494 178.359 176.870 -0.008 0.000 1.077 72 L CA 2.440 57.276 54.840 -0.006 0.000 0.747 72 L CB -0.329 41.727 42.059 -0.006 0.000 0.896 72 L HN 0.489 8.714 8.230 -0.008 0.000 0.432 73 V N -3.427 116.480 119.914 -0.013 0.000 2.867 73 V HA -0.364 3.745 4.120 -0.018 0.000 0.260 73 V C 1.178 177.262 176.094 -0.017 0.000 1.099 73 V CA 2.504 64.793 62.300 -0.018 0.000 1.122 73 V CB -0.930 30.879 31.823 -0.024 0.000 0.708 73 V HN -0.369 7.813 8.190 -0.013 0.000 0.490 74 L N 0.513 121.727 121.223 -0.014 0.000 1.989 74 L HA -0.309 4.019 4.340 -0.021 0.000 0.211 74 L C 1.513 178.379 176.870 -0.007 0.000 1.071 74 L CA 3.315 58.146 54.840 -0.015 0.000 0.749 74 L CB -0.690 41.359 42.059 -0.015 0.000 0.890 74 L HN -0.650 7.406 8.230 -0.013 0.166 0.431 75 V N -1.160 118.754 119.914 -0.001 0.000 2.332 75 V HA -0.580 3.545 4.120 0.010 0.000 0.248 75 V C 1.894 178.001 176.094 0.022 0.000 1.055 75 V CA 4.798 67.104 62.300 0.010 0.000 1.038 75 V CB -0.572 31.256 31.823 0.010 0.000 0.651 75 V HN -0.625 7.564 8.190 -0.003 0.000 0.450 76 E N 0.229 120.439 120.200 0.016 0.000 2.058 76 E HA -0.476 3.907 4.350 0.055 0.000 0.194 76 E C 1.625 178.247 176.600 0.037 0.000 0.997 76 E CA 3.046 59.462 56.400 0.028 0.000 0.801 76 E CB -0.570 29.127 29.700 -0.005 0.000 0.746 76 E HN -0.727 7.572 8.360 0.006 0.064 0.450 77 A N -1.080 121.743 122.820 0.004 0.000 1.902 77 A HA -0.341 3.970 4.320 -0.015 0.000 0.217 77 A C 1.820 179.432 177.584 0.046 0.000 1.181 77 A CA 3.299 55.339 52.037 0.005 0.000 0.623 77 A CB -0.660 18.329 19.000 -0.019 0.000 0.818 77 A HN 0.377 8.343 8.150 -0.007 0.179 0.443 78 Q N 0.152 119.971 119.800 0.031 0.000 2.084 78 Q HA -0.260 4.303 4.340 0.024 -0.209 0.202 78 Q C 2.339 178.377 176.000 0.063 0.000 0.978 78 Q CA 2.751 58.574 55.803 0.034 0.000 0.844 78 Q CB 0.166 28.914 28.738 0.016 0.000 0.898 78 Q HN 0.109 8.206 8.270 0.017 0.183 0.426 79 L N 0.070 121.341 121.223 0.079 0.000 2.012 79 L HA -0.444 3.925 4.340 0.048 0.000 0.210 79 L C 1.814 178.737 176.870 0.089 0.000 1.073 79 L CA 3.459 58.348 54.840 0.082 0.000 0.748 79 L CB -0.516 41.606 42.059 0.106 0.000 0.891 79 L HN 0.275 8.357 8.230 0.073 0.192 0.431 80 H N -0.510 118.564 119.070 0.007 0.000 2.326 80 H HA -0.184 4.378 4.556 0.009 0.000 0.301 80 H C 2.784 178.123 175.328 0.018 0.000 1.081 80 H CA 4.072 60.126 56.048 0.010 0.000 1.334 80 H CB 0.550 30.316 29.762 0.006 0.000 1.385 80 H HN -0.639 7.830 8.280 0.314 0.000 0.504 81 L N -0.676 120.632 121.223 0.142 0.000 2.046 81 L HA -0.429 3.970 4.340 0.098 0.000 0.208 81 L C 2.259 179.175 176.870 0.076 0.000 1.077 81 L CA 3.613 58.511 54.840 0.097 0.000 0.747 81 L CB -0.209 41.899 42.059 0.083 0.000 0.896 81 L HN 0.181 8.504 8.230 0.155 0.000 0.432 82 M N -1.850 117.788 119.600 0.064 0.000 2.117 82 M HA -0.308 4.212 4.480 0.066 0.000 0.262 82 M C 2.297 178.612 176.300 0.025 0.000 1.065 82 M CA 2.595 57.925 55.300 0.050 0.000 1.114 82 M CB -1.238 31.387 32.600 0.041 0.000 1.361 82 M HN 0.754 8.965 8.290 0.067 0.118 0.408 83 T N -0.265 114.289 114.554 -0.000 0.000 2.708 83 T HA -0.353 3.985 4.350 -0.020 0.000 0.266 83 T C 2.320 177.009 174.700 -0.017 0.000 1.037 83 T CA 3.998 66.081 62.100 -0.029 0.000 1.146 83 T CB -1.091 67.721 68.868 -0.094 0.000 0.865 83 T HN -0.082 8.158 8.240 0.000 0.000 0.435 84 S N 3.248 118.943 115.700 -0.008 0.000 2.356 84 S HA -0.306 4.165 4.470 0.002 0.000 0.223 84 S C 1.814 176.429 174.600 0.026 0.000 1.032 84 S CA 4.535 62.742 58.200 0.012 0.000 1.005 84 S CB -0.281 62.939 63.200 0.034 0.000 0.867 84 S HN 0.014 8.319 8.310 -0.008 0.000 0.449 85 M N 2.333 121.955 119.600 0.036 0.000 2.080 85 M HA -0.368 4.132 4.480 0.033 0.000 0.260 85 M C 1.501 177.815 176.300 0.024 0.000 1.068 85 M CA 3.753 59.074 55.300 0.034 0.000 1.109 85 M CB 0.105 32.733 32.600 0.046 0.000 1.342 85 M HN 0.021 8.337 8.290 0.043 0.000 0.405 86 L N -0.716 120.519 121.223 0.021 0.000 2.017 86 L HA -0.260 4.090 4.340 0.016 0.000 0.208 86 L C 1.348 178.229 176.870 0.018 0.000 1.073 86 L CA 3.331 58.181 54.840 0.016 0.000 0.745 86 L CB -0.392 41.675 42.059 0.013 0.000 0.894 86 L HN -0.217 8.027 8.230 0.022 0.000 0.432 87 A N -1.184 121.646 122.820 0.017 0.000 1.883 87 A HA -0.423 3.912 4.320 0.025 0.000 0.217 87 A C 1.954 179.559 177.584 0.034 0.000 1.186 87 A CA 3.285 55.337 52.037 0.025 0.000 0.624 87 A CB -1.054 17.959 19.000 0.020 0.000 0.822 87 A HN 0.267 8.424 8.150 0.012 0.000 0.444 88 R N -1.480 119.039 120.500 0.032 0.000 2.083 88 R HA -0.429 3.935 4.340 0.040 0.000 0.237 88 R C 1.909 178.226 176.300 0.029 0.000 1.137 88 R CA 3.644 59.764 56.100 0.033 0.000 0.951 88 R CB -0.115 30.202 30.300 0.029 0.000 0.851 88 R HN 0.067 8.354 8.270 0.029 0.000 0.434 89 E N -0.426 119.787 120.200 0.023 0.000 2.058 89 E HA -0.291 4.069 4.350 0.017 0.000 0.194 89 E C 2.550 179.165 176.600 0.025 0.000 0.997 89 E CA 3.130 59.541 56.400 0.019 0.000 0.801 89 E CB -0.194 29.514 29.700 0.013 0.000 0.746 89 E HN -0.432 7.940 8.360 0.021 0.000 0.450 90 L N -1.268 119.972 121.223 0.028 0.000 2.056 90 L HA -0.333 4.025 4.340 0.030 0.000 0.207 90 L C 2.375 179.274 176.870 0.047 0.000 1.078 90 L CA 3.152 58.012 54.840 0.034 0.000 0.749 90 L CB -0.031 42.048 42.059 0.033 0.000 0.901 90 L HN -0.158 8.087 8.230 0.027 0.000 0.433 91 I N -0.326 120.274 120.570 0.050 0.000 2.286 91 I HA -0.593 3.621 4.170 0.072 0.000 0.248 91 I C 1.866 178.016 176.117 0.055 0.000 1.115 91 I CA 4.456 65.790 61.300 0.058 0.000 1.392 91 I CB -0.435 37.597 38.000 0.053 0.000 1.065 91 I HN 0.559 8.619 8.210 0.045 0.176 0.418 92 T N 3.169 117.749 114.554 0.044 0.000 2.684 92 T HA -0.311 4.065 4.350 0.043 0.000 0.267 92 T C 2.200 176.933 174.700 0.055 0.000 1.036 92 T CA 4.578 66.703 62.100 0.043 0.000 1.148 92 T CB -0.600 68.286 68.868 0.029 0.000 0.863 92 T HN 0.390 8.456 8.240 0.038 0.196 0.436 93 E N 1.531 121.760 120.200 0.049 0.000 2.077 93 E HA -0.271 4.102 4.350 0.038 0.000 0.193 93 E C 2.503 179.148 176.600 0.074 0.000 0.989 93 E CA 2.949 59.377 56.400 0.047 0.000 0.800 93 E CB -0.513 29.207 29.700 0.033 0.000 0.746 93 E HN -0.496 7.812 8.360 0.042 0.078 0.452 94 L N -0.648 120.635 121.223 0.099 0.000 2.042 94 L HA -0.339 4.065 4.340 0.107 0.000 0.210 94 L C 2.820 179.897 176.870 0.344 0.000 1.076 94 L CA 3.145 58.086 54.840 0.168 0.000 0.749 94 L CB -0.196 41.974 42.059 0.185 0.000 0.893 94 L HN 0.202 8.406 8.230 0.083 0.076 0.432 95 I N 0.156 120.872 120.570 0.243 0.000 2.226 95 I HA -0.527 3.815 4.170 0.287 0.000 0.245 95 I C 2.215 178.487 176.117 0.258 0.000 1.100 95 I CA 4.183 65.630 61.300 0.245 0.000 1.374 95 I CB -0.105 37.956 38.000 0.101 0.000 1.057 95 I HN 0.526 8.641 8.210 0.145 0.182 0.413 96 E N 0.683 120.969 120.200 0.145 0.000 2.118 96 E HA -0.324 4.059 4.350 0.056 0.000 0.195 96 E C 2.489 179.130 176.600 0.069 0.000 0.992 96 E CA 3.168 59.614 56.400 0.077 0.000 0.804 96 E CB -0.145 29.575 29.700 0.034 0.000 0.741 96 E HN -0.227 8.130 8.360 0.118 0.074 0.458 97 L N -1.736 119.528 121.223 0.068 0.000 2.046 97 L HA -0.446 3.881 4.340 -0.021 0.000 0.208 97 L C 2.289 179.143 176.870 -0.026 0.000 1.077 97 L CA 3.274 58.104 54.840 -0.016 0.000 0.747 97 L CB -0.290 41.719 42.059 -0.084 0.000 0.896 97 L HN -0.146 8.043 8.230 0.094 0.097 0.432 98 H N -1.911 117.214 119.070 0.092 0.000 2.387 98 H HA -0.411 4.209 4.556 0.106 0.000 0.299 98 H C 1.503 176.977 175.328 0.244 0.000 1.099 98 H CA 3.991 60.130 56.048 0.152 0.000 1.315 98 H CB -0.311 29.549 29.762 0.163 0.000 1.380 98 H HN -0.284 8.066 8.280 0.260 0.086 0.513 99 E N -2.101 118.284 120.200 0.309 0.000 2.077 99 E HA -0.306 3.951 4.350 -0.155 0.000 0.193 99 E C 2.259 178.819 176.600 -0.068 0.000 0.989 99 E CA 2.421 58.781 56.400 -0.067 0.000 0.800 99 E CB 0.222 29.705 29.700 -0.361 0.000 0.746 99 E HN -0.495 7.939 8.360 0.290 0.100 0.452 100 K N -0.255 120.130 120.400 -0.026 0.000 2.148 100 K HA -0.229 4.058 4.320 -0.055 0.000 0.204 100 K C 2.006 178.602 176.600 -0.006 0.000 1.050 100 K CA 2.569 58.837 56.287 -0.033 0.000 0.942 100 K CB -0.002 32.479 32.500 -0.032 0.000 0.724 100 K HN -0.322 7.841 8.250 -0.001 0.087 0.446 101 L N -3.024 118.209 121.223 0.018 0.000 2.642 101 L HA -0.229 4.112 4.340 0.002 0.000 0.236 101 L C 0.353 177.260 176.870 0.061 0.000 1.169 101 L CA 0.847 55.701 54.840 0.024 0.000 0.851 101 L CB -0.415 41.650 42.059 0.009 0.000 0.968 101 L HN 0.031 8.072 8.230 0.025 0.204 0.453 102 K N -3.371 117.073 120.400 0.073 0.000 8.125 102 K HA -0.392 3.992 4.320 0.047 -0.036 0.489 102 K C -0.573 176.150 176.600 0.205 0.000 0.360 102 K CA 1.746 58.086 56.287 0.088 0.000 1.963 102 K CB -2.205 30.329 32.500 0.057 0.000 0.652 102 K HN -0.206 7.822 8.250 0.048 0.251 0.914 103 A N 0.000 122.932 122.820 0.186 0.000 2.254 103 A HA 0.000 4.398 4.320 0.130 0.000 0.244 103 A CA 0.000 52.148 52.037 0.185 0.000 0.836 103 A CB 0.000 19.073 19.000 0.122 0.000 0.831 103 A HN 0.000 8.149 8.150 0.129 0.078 0.486