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 2wy2_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEELEEVVMG LIINSGQARS LAYAALKQAK QGDFAAAKAM MDQSRMALNE DATA SEQUENCE AHLVQTKLIE GDAGEGKMKV SLVLVHAQLH 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 4.312 4.320 -0.014 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 E N 0.306 120.499 120.200 -0.011 0.000 2.223 2 E HA -0.552 3.791 4.350 -0.011 0.000 0.249 2 E C 1.860 178.454 176.600 -0.009 0.000 1.008 2 E CA 3.972 60.366 56.400 -0.010 0.000 0.975 2 E CB -0.374 29.322 29.700 -0.008 0.000 0.901 2 E HN 0.499 8.853 8.360 -0.010 0.000 0.537 3 E N -0.923 119.273 120.200 -0.007 0.000 2.006 3 E HA -0.270 4.076 4.350 -0.006 0.000 0.192 3 E C 2.508 179.104 176.600 -0.007 0.000 0.993 3 E CA 3.273 59.669 56.400 -0.006 0.000 0.808 3 E CB -0.419 29.278 29.700 -0.005 0.000 0.764 3 E HN 0.066 8.422 8.360 -0.007 0.000 0.449 4 L N -1.448 119.771 121.223 -0.007 0.000 2.064 4 L HA -0.431 3.906 4.340 -0.005 0.000 0.216 4 L C 2.423 179.289 176.870 -0.007 0.000 1.077 4 L CA 2.897 57.734 54.840 -0.006 0.000 0.766 4 L CB -0.771 41.284 42.059 -0.006 0.000 0.890 4 L HN -0.098 8.128 8.230 -0.006 0.000 0.435 5 E N -0.997 119.195 120.200 -0.012 0.000 2.046 5 E HA -0.367 3.970 4.350 -0.020 0.000 0.190 5 E C 2.208 178.798 176.600 -0.016 0.000 0.982 5 E CA 3.251 59.640 56.400 -0.018 0.000 0.800 5 E CB -0.154 29.532 29.700 -0.024 0.000 0.756 5 E HN 0.728 8.946 8.360 -0.012 0.135 0.449 6 E N -0.035 120.158 120.200 -0.013 0.000 2.150 6 E HA -0.262 4.080 4.350 -0.013 0.000 0.193 6 E C 2.523 179.119 176.600 -0.007 0.000 0.985 6 E CA 2.752 59.146 56.400 -0.011 0.000 0.814 6 E CB 0.036 29.730 29.700 -0.009 0.000 0.752 6 E HN -0.456 7.829 8.360 -0.012 0.068 0.466 7 V N 0.683 120.594 119.914 -0.006 0.000 2.358 7 V HA -0.401 3.717 4.120 -0.003 0.000 0.246 7 V C 1.941 178.034 176.094 -0.002 0.000 1.047 7 V CA 4.500 66.798 62.300 -0.004 0.000 1.035 7 V CB -0.424 31.397 31.823 -0.004 0.000 0.658 7 V HN 0.842 8.809 8.190 -0.006 0.219 0.452 8 V N 0.631 120.547 119.914 0.003 0.000 2.343 8 V HA -0.542 3.589 4.120 0.017 0.000 0.247 8 V C 1.771 177.871 176.094 0.009 0.000 1.051 8 V CA 4.457 66.768 62.300 0.018 0.000 1.036 8 V CB -0.648 31.198 31.823 0.039 0.000 0.654 8 V HN -0.022 7.988 8.190 0.000 0.181 0.451 9 M N -0.743 118.855 119.600 -0.002 0.000 2.108 9 M HA -0.468 4.003 4.480 -0.014 0.000 0.261 9 M C 2.300 178.590 176.300 -0.017 0.000 1.066 9 M CA 4.585 59.877 55.300 -0.013 0.000 1.107 9 M CB -0.499 32.092 32.600 -0.015 0.000 1.356 9 M HN -0.169 8.118 8.290 -0.005 0.000 0.406 10 G N -1.044 107.750 108.800 -0.010 0.000 2.418 10 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.217 10 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.217 10 G C 0.988 175.883 174.900 -0.008 0.000 1.158 10 G CA 2.017 47.113 45.100 -0.007 0.000 0.771 10 G HN -0.202 8.004 8.290 -0.008 0.080 0.545 11 L N 2.058 123.275 121.223 -0.010 0.000 2.046 11 L HA -0.416 3.925 4.340 0.001 0.000 0.208 11 L C 2.088 178.941 176.870 -0.028 0.000 1.077 11 L CA 3.356 58.190 54.840 -0.010 0.000 0.747 11 L CB -0.251 41.802 42.059 -0.009 0.000 0.896 11 L HN 0.216 8.259 8.230 -0.008 0.182 0.432 12 I N -0.191 120.333 120.570 -0.077 0.000 2.179 12 I HA -0.356 3.673 4.170 -0.234 0.000 0.242 12 I C 2.833 178.909 176.117 -0.069 0.000 1.088 12 I CA 2.344 63.534 61.300 -0.183 0.000 1.357 12 I CB -1.462 36.363 38.000 -0.291 0.000 1.051 12 I HN 0.639 8.701 8.210 -0.059 0.113 0.409 13 I N 0.022 120.570 120.570 -0.037 0.000 2.179 13 I HA -0.549 3.621 4.170 0.000 0.000 0.242 13 I C 2.139 178.263 176.117 0.012 0.000 1.088 13 I CA 3.183 64.480 61.300 -0.005 0.000 1.357 13 I CB -1.556 36.442 38.000 -0.004 0.000 1.051 13 I HN 0.506 8.692 8.210 -0.040 0.000 0.409 14 N N 0.869 119.576 118.700 0.011 0.000 2.069 14 N HA -0.301 4.452 4.740 0.021 0.000 0.191 14 N C 2.462 177.993 175.510 0.035 0.000 1.031 14 N CA 3.137 56.200 53.050 0.021 0.000 0.852 14 N CB -0.124 38.374 38.487 0.019 0.000 1.018 14 N HN 0.387 8.589 8.380 0.002 0.179 0.423 15 S N -0.195 115.531 115.700 0.043 0.000 2.370 15 S HA -0.330 4.174 4.470 0.058 0.000 0.226 15 S C 2.030 176.675 174.600 0.075 0.000 1.033 15 S CA 3.433 61.673 58.200 0.067 0.000 1.011 15 S CB -0.191 63.072 63.200 0.105 0.000 0.852 15 S HN 0.554 8.764 8.310 0.030 0.118 0.457 16 G N 1.410 110.259 108.800 0.082 0.000 2.418 16 G HA2 -0.335 3.667 3.960 0.071 0.000 0.217 16 G HA3 -0.335 3.674 3.960 0.083 0.000 0.217 16 G C 0.995 175.925 174.900 0.049 0.000 1.158 16 G CA 1.805 46.949 45.100 0.073 0.000 0.771 16 G HN 0.313 8.467 8.290 0.072 0.179 0.545 17 Q N 2.421 122.245 119.800 0.041 0.000 2.084 17 Q HA -0.354 4.007 4.340 0.035 0.000 0.202 17 Q C 2.153 178.177 176.000 0.040 0.000 0.978 17 Q CA 3.095 58.919 55.803 0.036 0.000 0.844 17 Q CB -0.149 28.606 28.738 0.029 0.000 0.898 17 Q HN 0.344 8.457 8.270 0.038 0.180 0.426 18 A N 0.434 123.278 122.820 0.041 0.000 1.865 18 A HA -0.335 4.008 4.320 0.037 0.000 0.217 18 A C 1.793 179.406 177.584 0.048 0.000 1.191 18 A CA 3.204 55.266 52.037 0.042 0.000 0.623 18 A CB -0.763 18.262 19.000 0.042 0.000 0.826 18 A HN 0.382 8.371 8.150 0.042 0.186 0.444 19 R N -1.803 118.727 120.500 0.050 0.000 2.073 19 R HA -0.414 3.961 4.340 0.058 0.000 0.234 19 R C 1.892 178.241 176.300 0.081 0.000 1.134 19 R CA 3.515 59.648 56.100 0.056 0.000 0.952 19 R CB -0.048 30.274 30.300 0.037 0.000 0.850 19 R HN 0.041 8.340 8.270 0.048 0.000 0.433 20 S N -0.155 115.586 115.700 0.069 0.000 2.365 20 S HA -0.285 4.247 4.470 0.103 0.000 0.225 20 S C 2.256 176.921 174.600 0.109 0.000 1.039 20 S CA 3.621 61.874 58.200 0.089 0.000 1.033 20 S CB -0.466 62.768 63.200 0.058 0.000 0.887 20 S HN -0.051 8.291 8.310 0.053 0.000 0.447 21 L N 0.468 121.733 121.223 0.070 0.000 2.046 21 L HA -0.384 3.983 4.340 0.045 0.000 0.208 21 L C 1.955 178.854 176.870 0.047 0.000 1.077 21 L CA 3.256 58.126 54.840 0.050 0.000 0.747 21 L CB -0.516 41.563 42.059 0.034 0.000 0.896 21 L HN 0.332 8.491 8.230 0.059 0.107 0.432 22 A N -0.282 122.574 122.820 0.061 0.000 1.865 22 A HA -0.416 3.920 4.320 0.026 0.000 0.217 22 A C 1.519 179.138 177.584 0.058 0.000 1.191 22 A CA 3.276 55.344 52.037 0.053 0.000 0.623 22 A CB -0.783 18.255 19.000 0.063 0.000 0.826 22 A HN 0.344 8.457 8.150 0.065 0.076 0.444 23 Y N -0.027 120.268 120.300 -0.008 0.000 2.165 23 Y HA -0.534 4.007 4.550 -0.016 0.000 0.286 23 Y C 1.500 177.385 175.900 -0.026 0.000 1.155 23 Y CA 3.283 61.374 58.100 -0.015 0.000 1.164 23 Y CB -0.065 38.389 38.460 -0.010 0.000 0.978 23 Y HN 0.392 8.805 8.280 0.222 0.000 0.513 24 A N -1.620 121.192 122.820 -0.014 0.000 1.902 24 A HA -0.475 3.744 4.320 -0.168 0.000 0.217 24 A C 1.696 179.182 177.584 -0.163 0.000 1.181 24 A CA 2.970 54.948 52.037 -0.098 0.000 0.623 24 A CB -1.207 17.798 19.000 0.009 0.000 0.818 24 A HN 0.228 8.380 8.150 0.131 0.076 0.443 25 A N -0.544 122.212 122.820 -0.108 0.000 1.908 25 A HA -0.342 3.926 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 2.940 54.915 52.037 -0.102 0.000 0.627 25 A CB -0.600 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 -0.956 120.128 121.223 -0.230 0.000 2.046 26 L HA -0.356 3.825 4.340 -0.264 0.000 0.208 26 L C 1.470 178.096 176.870 -0.408 0.000 1.077 26 L CA 3.017 57.670 54.840 -0.312 0.000 0.747 26 L CB -0.557 41.322 42.059 -0.300 0.000 0.896 26 L HN -0.014 8.011 8.230 -0.206 0.081 0.432 27 K N -1.389 118.721 120.400 -0.483 0.000 2.063 27 K HA -0.517 3.562 4.320 -0.401 0.000 0.208 27 K C 2.215 178.647 176.600 -0.280 0.000 1.048 27 K CA 3.403 59.447 56.287 -0.405 0.000 0.928 27 K CB -0.219 32.039 32.500 -0.402 0.000 0.713 27 K HN -0.014 7.820 8.250 -0.569 0.074 0.442 28 Q N -2.234 117.422 119.800 -0.239 0.000 2.096 28 Q HA -0.294 3.940 4.340 -0.177 0.000 0.204 28 Q C 2.425 178.265 176.000 -0.266 0.000 0.982 28 Q CA 2.717 58.399 55.803 -0.202 0.000 0.850 28 Q CB -0.549 28.099 28.738 -0.150 0.000 0.901 28 Q HN -0.218 7.821 8.270 -0.237 0.089 0.422 29 A N -0.375 122.267 122.820 -0.298 0.000 1.908 29 A HA -0.299 3.755 4.320 -0.444 0.000 0.218 29 A C 2.618 179.965 177.584 -0.396 0.000 1.181 29 A CA 3.023 54.837 52.037 -0.373 0.000 0.627 29 A CB -0.815 17.983 19.000 -0.337 0.000 0.818 29 A HN -0.249 7.641 8.150 -0.275 0.095 0.445 30 K N -1.551 118.630 120.400 -0.365 0.000 2.147 30 K HA -0.297 3.919 4.320 -0.173 0.000 0.205 30 K C 2.126 178.617 176.600 -0.183 0.000 1.049 30 K CA 2.463 58.608 56.287 -0.236 0.000 0.936 30 K CB -0.109 32.273 32.500 -0.197 0.000 0.722 30 K HN -0.236 7.699 8.250 -0.388 0.082 0.446 31 Q N -3.849 115.825 119.800 -0.211 0.000 2.444 31 Q HA -0.033 4.230 4.340 -0.129 0.000 0.206 31 Q C 0.649 176.517 176.000 -0.220 0.000 0.948 31 Q CA 0.130 55.829 55.803 -0.173 0.000 0.946 31 Q CB 0.080 28.729 28.738 -0.150 0.000 1.027 31 Q HN -0.511 7.484 8.270 -0.239 0.131 0.513 32 G N -0.543 108.047 108.800 -0.350 0.000 2.136 32 G HA2 -0.376 3.392 3.960 -0.320 0.000 0.242 32 G HA3 -0.376 3.178 3.960 -0.750 -0.045 0.242 32 G C -0.585 173.938 174.900 -0.628 0.000 0.989 32 G CA -0.001 44.785 45.100 -0.522 0.000 0.682 32 G HN 0.043 7.882 8.290 -0.366 0.230 0.522 33 D N 1.795 121.900 120.400 -0.493 0.000 2.524 33 D HA 0.305 4.805 4.640 -0.233 0.000 0.222 33 D C -0.198 175.927 176.300 -0.292 0.000 1.142 33 D CA -1.914 51.899 54.000 -0.312 0.000 0.973 33 D CB -1.480 39.213 40.800 -0.178 0.000 1.025 33 D HN -0.179 7.892 8.370 -0.427 0.043 0.519 34 F N 2.361 122.296 119.950 -0.025 0.000 2.186 34 F HA -0.486 4.024 4.527 -0.028 0.000 0.299 34 F C 1.758 177.546 175.800 -0.021 0.000 1.090 34 F CA 3.758 61.746 58.000 -0.021 0.000 1.307 34 F CB -0.098 38.897 39.000 -0.009 0.000 1.019 34 F HN -0.669 7.400 8.300 -0.385 0.000 0.489 35 A N -0.162 122.746 122.820 0.148 0.000 1.858 35 A HA -0.384 3.990 4.320 0.090 0.000 0.216 35 A C 1.591 179.197 177.584 0.038 0.000 1.190 35 A CA 3.253 55.338 52.037 0.081 0.000 0.617 35 A CB -1.117 17.916 19.000 0.054 0.000 0.827 35 A HN 0.236 8.453 8.150 0.137 0.015 0.443 36 A N -1.739 121.084 122.820 0.005 0.000 1.930 36 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 36 A C 1.885 179.459 177.584 -0.016 0.000 1.175 36 A CA 2.226 54.254 52.037 -0.015 0.000 0.627 36 A CB -1.017 17.959 19.000 -0.040 0.000 0.815 36 A HN -0.044 8.101 8.150 -0.008 0.000 0.443 37 A N -0.829 121.980 122.820 -0.018 0.000 1.865 37 A HA -0.409 3.884 4.320 -0.045 0.000 0.217 37 A C 1.859 179.453 177.584 0.017 0.000 1.191 37 A CA 3.164 55.192 52.037 -0.015 0.000 0.623 37 A CB -0.854 18.144 19.000 -0.004 0.000 0.826 37 A HN -0.194 7.943 8.150 -0.023 0.000 0.444 38 K N -1.259 119.169 120.400 0.047 0.000 2.044 38 K HA -0.399 3.945 4.320 0.040 0.000 0.210 38 K C 2.142 178.756 176.600 0.022 0.000 1.049 38 K CA 3.261 59.572 56.287 0.041 0.000 0.927 38 K CB -0.031 32.500 32.500 0.051 0.000 0.713 38 K HN -0.019 8.274 8.250 0.073 0.000 0.443 39 A N -1.041 121.789 122.820 0.018 0.000 1.902 39 A HA -0.253 4.074 4.320 0.012 0.000 0.217 39 A C 2.531 180.119 177.584 0.007 0.000 1.181 39 A CA 3.192 55.235 52.037 0.011 0.000 0.623 39 A CB -0.687 18.317 19.000 0.007 0.000 0.818 39 A HN -0.227 7.935 8.150 0.021 0.000 0.443 40 M N -1.779 117.822 119.600 0.001 0.000 2.175 40 M HA -0.325 4.155 4.480 0.001 0.000 0.264 40 M C 2.466 178.769 176.300 0.005 0.000 1.063 40 M CA 2.621 57.921 55.300 -0.001 0.000 1.119 40 M CB -0.717 31.874 32.600 -0.014 0.000 1.377 40 M HN -0.062 8.227 8.290 -0.001 0.000 0.415 41 M N -0.558 119.046 119.600 0.007 0.000 2.117 41 M HA -0.471 4.016 4.480 0.012 0.000 0.262 41 M C 2.207 178.514 176.300 0.012 0.000 1.065 41 M CA 4.814 60.121 55.300 0.011 0.000 1.114 41 M CB -0.674 31.935 32.600 0.015 0.000 1.361 41 M HN 0.371 8.665 8.290 0.006 0.000 0.408 42 D N -0.403 120.003 120.400 0.011 0.000 2.097 42 D HA -0.293 4.352 4.640 0.009 0.000 0.195 42 D C 2.378 178.684 176.300 0.010 0.000 0.989 42 D CA 3.808 57.813 54.000 0.010 0.000 0.827 42 D CB -0.140 40.665 40.800 0.009 0.000 0.966 42 D HN -0.269 8.108 8.370 0.011 0.000 0.456 43 Q N -0.652 119.155 119.800 0.011 0.000 2.084 43 Q HA -0.331 4.016 4.340 0.011 0.000 0.202 43 Q C 2.681 178.691 176.000 0.015 0.000 0.978 43 Q CA 3.049 58.859 55.803 0.012 0.000 0.844 43 Q CB 0.071 28.815 28.738 0.011 0.000 0.898 43 Q HN -0.444 7.831 8.270 0.010 0.000 0.426 44 S N 0.204 115.914 115.700 0.017 0.000 2.359 44 S HA -0.473 4.012 4.470 0.024 0.000 0.224 44 S C 1.504 176.117 174.600 0.021 0.000 1.035 44 S CA 3.988 62.201 58.200 0.022 0.000 1.018 44 S CB -0.166 63.048 63.200 0.024 0.000 0.876 44 S HN -0.001 8.245 8.310 0.015 0.073 0.448 45 R N 1.173 121.683 120.500 0.016 0.000 2.083 45 R HA -0.348 3.999 4.340 0.013 0.000 0.237 45 R C 2.427 178.735 176.300 0.013 0.000 1.137 45 R CA 3.395 59.502 56.100 0.012 0.000 0.951 45 R CB -0.166 30.138 30.300 0.006 0.000 0.851 45 R HN -0.075 8.203 8.270 0.015 0.000 0.434 46 M N -1.595 118.013 119.600 0.013 0.000 2.117 46 M HA -0.395 4.092 4.480 0.012 0.000 0.262 46 M C 2.020 178.334 176.300 0.022 0.000 1.065 46 M CA 3.746 59.054 55.300 0.015 0.000 1.114 46 M CB -0.114 32.494 32.600 0.013 0.000 1.361 46 M HN -0.124 8.173 8.290 0.012 0.000 0.408 47 A N -0.212 122.622 122.820 0.024 0.000 1.902 47 A HA -0.286 4.050 4.320 0.026 0.000 0.217 47 A C 2.059 179.666 177.584 0.038 0.000 1.181 47 A CA 3.119 55.173 52.037 0.028 0.000 0.623 47 A CB -0.680 18.336 19.000 0.027 0.000 0.818 47 A HN 0.093 8.180 8.150 0.021 0.076 0.443 48 L N -2.626 118.621 121.223 0.040 0.000 2.056 48 L HA -0.485 3.893 4.340 0.063 0.000 0.207 48 L C 1.865 178.782 176.870 0.077 0.000 1.078 48 L CA 3.238 58.112 54.840 0.057 0.000 0.749 48 L CB -0.567 41.520 42.059 0.046 0.000 0.901 48 L HN 0.032 8.208 8.230 0.033 0.074 0.433 49 N N -0.221 118.509 118.700 0.050 0.000 2.069 49 N HA -0.397 4.368 4.740 0.041 0.000 0.191 49 N C 1.908 177.466 175.510 0.080 0.000 1.031 49 N CA 3.592 56.671 53.050 0.048 0.000 0.852 49 N CB -0.359 38.138 38.487 0.015 0.000 1.018 49 N HN 0.224 8.549 8.380 0.033 0.075 0.423 50 E N 0.256 120.491 120.200 0.058 0.000 2.077 50 E HA -0.301 4.079 4.350 0.050 0.000 0.193 50 E C 1.879 178.515 176.600 0.059 0.000 0.989 50 E CA 3.145 59.575 56.400 0.051 0.000 0.800 50 E CB 0.018 29.738 29.700 0.034 0.000 0.746 50 E HN -0.184 8.203 8.360 0.045 0.000 0.452 51 A N -0.958 121.900 122.820 0.063 0.000 1.877 51 A HA -0.289 4.051 4.320 0.032 0.000 0.216 51 A C 1.886 179.505 177.584 0.060 0.000 1.186 51 A CA 3.229 55.297 52.037 0.052 0.000 0.620 51 A CB -1.204 17.827 19.000 0.052 0.000 0.822 51 A HN -0.200 7.914 8.150 0.063 0.074 0.443 52 H N 0.293 119.369 119.070 0.012 0.000 2.353 52 H HA -0.248 4.315 4.556 0.012 0.000 0.300 52 H C 2.425 177.759 175.328 0.010 0.000 1.090 52 H CA 4.074 60.129 56.048 0.011 0.000 1.327 52 H CB 0.336 30.104 29.762 0.010 0.000 1.383 52 H HN 0.409 8.686 8.280 0.195 0.120 0.508 53 L N -1.498 119.829 121.223 0.173 0.000 2.046 53 L HA -0.329 4.115 4.340 0.173 0.000 0.208 53 L C 2.517 179.399 176.870 0.020 0.000 1.077 53 L CA 3.282 58.190 54.840 0.114 0.000 0.747 53 L CB -0.117 41.995 42.059 0.088 0.000 0.896 53 L HN 0.121 8.376 8.230 0.183 0.085 0.432 54 V N -1.025 118.892 119.914 0.006 0.000 2.343 54 V HA -0.550 3.567 4.120 -0.005 0.000 0.247 54 V C 2.011 178.077 176.094 -0.047 0.000 1.051 54 V CA 4.028 66.321 62.300 -0.013 0.000 1.036 54 V CB -0.472 31.348 31.823 -0.004 0.000 0.654 54 V HN -0.380 7.824 8.190 0.024 0.000 0.451 55 Q N -0.819 118.926 119.800 -0.092 0.000 2.084 55 Q HA -0.360 3.931 4.340 -0.082 0.000 0.202 55 Q C 2.298 178.208 176.000 -0.151 0.000 0.978 55 Q CA 3.522 59.245 55.803 -0.133 0.000 0.844 55 Q CB -0.216 28.403 28.738 -0.198 0.000 0.898 55 Q HN 0.049 8.195 8.270 -0.090 0.071 0.426 56 T N 1.855 116.291 114.554 -0.196 0.000 2.665 56 T HA -0.493 3.773 4.350 -0.139 0.000 0.268 56 T C 1.836 176.507 174.700 -0.049 0.000 1.035 56 T CA 4.490 66.520 62.100 -0.117 0.000 1.151 56 T CB -0.687 68.163 68.868 -0.031 0.000 0.862 56 T HN 0.232 8.149 8.240 -0.240 0.179 0.438 57 K N 2.463 122.844 120.400 -0.033 0.000 2.097 57 K HA -0.226 4.089 4.320 -0.009 0.000 0.206 57 K C 2.403 178.991 176.600 -0.021 0.000 1.049 57 K CA 3.242 59.519 56.287 -0.017 0.000 0.933 57 K CB -0.300 32.194 32.500 -0.009 0.000 0.717 57 K HN -0.675 7.554 8.250 -0.035 0.000 0.442 58 L N -2.727 118.478 121.223 -0.031 0.000 2.362 58 L HA -0.246 4.083 4.340 -0.017 0.000 0.219 58 L C 1.699 178.554 176.870 -0.025 0.000 1.134 58 L CA 2.527 57.351 54.840 -0.025 0.000 0.807 58 L CB -0.065 41.978 42.059 -0.028 0.000 0.927 58 L HN -0.404 7.703 8.230 -0.041 0.099 0.447 59 I N -1.836 118.714 120.570 -0.033 0.000 2.867 59 I HA -0.319 3.840 4.170 -0.019 0.000 0.265 59 I C 2.191 178.300 176.117 -0.014 0.000 1.162 59 I CA 2.348 63.632 61.300 -0.025 0.000 1.471 59 I CB 0.172 38.150 38.000 -0.037 0.000 1.123 59 I HN -0.098 7.916 8.210 -0.045 0.169 0.440 60 E N 1.402 121.595 120.200 -0.012 0.000 2.106 60 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 60 E C 1.284 177.882 176.600 -0.003 0.000 0.984 60 E CA 2.745 59.142 56.400 -0.004 0.000 0.806 60 E CB 0.386 30.086 29.700 -0.001 0.000 0.750 60 E HN 0.112 8.462 8.360 -0.018 0.000 0.458 61 G N -1.130 107.667 108.800 -0.005 0.000 3.936 61 G HA2 0.316 4.275 3.960 -0.003 0.000 0.296 61 G HA3 0.316 4.275 3.960 -0.002 0.000 0.296 61 G C -0.692 174.206 174.900 -0.004 0.000 1.121 61 G CA -1.054 44.044 45.100 -0.003 0.000 0.899 61 G HN -0.569 7.716 8.290 -0.008 0.000 0.542 62 D N -1.201 119.196 120.400 -0.005 0.000 2.378 62 D HA -0.191 4.447 4.640 -0.005 0.000 0.222 62 D C -0.215 176.084 176.300 -0.002 0.000 0.980 62 D CA 0.225 54.223 54.000 -0.004 0.000 0.907 62 D CB -0.401 40.396 40.800 -0.004 0.000 0.899 62 D HN -0.731 7.557 8.370 -0.005 0.079 0.527 63 A N -2.519 120.300 122.820 -0.001 0.000 2.259 63 A HA -0.098 4.222 4.320 -0.000 0.000 0.278 63 A C -0.128 177.455 177.584 -0.001 0.000 1.107 63 A CA -0.191 51.845 52.037 -0.001 0.000 0.828 63 A CB 1.317 20.316 19.000 -0.000 0.000 1.111 63 A HN -0.616 7.451 8.150 -0.002 0.082 0.498 64 G N 0.063 108.862 108.800 -0.001 0.000 3.435 64 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.197 64 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.197 64 G C 1.047 175.946 174.900 -0.001 0.000 1.497 64 G CA 0.052 45.151 45.100 -0.001 0.000 1.043 64 G HN 0.248 8.538 8.290 -0.001 0.000 0.466 65 E N 2.542 122.741 120.200 -0.002 0.000 2.106 65 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 65 E C 0.389 176.988 176.600 -0.001 0.000 0.984 65 E CA 1.137 57.536 56.400 -0.002 0.000 0.806 65 E CB 0.384 30.082 29.700 -0.002 0.000 0.750 65 E HN 0.424 8.784 8.360 -0.002 0.000 0.458 66 G N -3.976 104.823 108.800 -0.001 0.000 2.608 66 G HA2 0.077 4.037 3.960 -0.000 0.000 0.291 66 G HA3 0.077 4.037 3.960 -0.000 0.000 0.291 66 G C -0.659 174.241 174.900 0.000 0.000 1.425 66 G CA -0.421 44.679 45.100 -0.000 0.000 0.787 66 G HN -0.607 7.682 8.290 -0.001 0.000 0.484 67 K N -0.428 119.972 120.400 0.001 0.000 1.975 67 K HA -0.149 4.171 4.320 0.001 0.000 0.217 67 K C 1.803 178.404 176.600 0.001 0.000 1.037 67 K CA 1.850 58.138 56.287 0.001 0.000 0.971 67 K CB 0.025 32.526 32.500 0.001 0.000 0.749 67 K HN 0.277 8.528 8.250 0.000 0.000 0.444 68 M N -0.684 118.917 119.600 0.002 0.000 2.175 68 M HA -0.074 4.407 4.480 0.002 0.000 0.264 68 M C 0.707 177.009 176.300 0.002 0.000 1.063 68 M CA 1.048 56.349 55.300 0.002 0.000 1.119 68 M CB -0.477 32.124 32.600 0.002 0.000 1.377 68 M HN -0.306 7.985 8.290 0.001 0.000 0.415 69 K N -0.443 119.958 120.400 0.002 0.000 2.258 69 K HA 0.036 4.358 4.320 0.003 0.000 0.264 69 K C -0.709 175.892 176.600 0.002 0.000 1.007 69 K CA -0.190 56.099 56.287 0.002 0.000 0.941 69 K CB 0.574 33.074 32.500 0.001 0.000 0.966 69 K HN -0.480 7.771 8.250 0.002 0.000 0.480 70 V N -4.391 115.525 119.914 0.003 0.000 3.158 70 V HA 0.421 4.662 4.120 0.001 -0.120 0.311 70 V C -0.517 175.579 176.094 0.003 0.000 1.181 70 V CA -2.877 59.424 62.300 0.002 0.000 1.054 70 V CB 2.862 34.687 31.823 0.003 0.000 1.085 70 V HN -0.209 7.983 8.190 0.003 0.000 0.446 71 S N -0.253 115.448 115.700 0.002 0.000 2.544 71 S HA -0.113 4.357 4.470 0.000 0.000 0.290 71 S C 2.073 176.678 174.600 0.007 0.000 1.276 71 S CA 0.692 58.894 58.200 0.002 0.000 1.075 71 S CB 0.582 63.783 63.200 0.001 0.000 0.849 71 S HN 0.141 8.451 8.310 0.001 0.000 0.494 72 L N 7.487 128.714 121.223 0.006 0.000 2.093 72 L HA -0.229 4.120 4.340 0.015 0.000 0.208 72 L C 1.913 178.799 176.870 0.026 0.000 1.085 72 L CA 2.599 57.447 54.840 0.012 0.000 0.755 72 L CB -0.112 41.949 42.059 0.003 0.000 0.904 72 L HN 0.669 8.899 8.230 0.001 0.000 0.435 73 V N -3.093 116.833 119.914 0.020 0.000 2.720 73 V HA -0.361 3.793 4.120 0.056 0.000 0.256 73 V C 0.716 176.853 176.094 0.071 0.000 1.082 73 V CA 2.315 64.641 62.300 0.043 0.000 1.101 73 V CB -0.728 31.105 31.823 0.015 0.000 0.693 73 V HN -0.203 7.991 8.190 0.006 0.000 0.479 74 L N -0.484 120.763 121.223 0.040 0.000 2.081 74 L HA -0.346 4.006 4.340 0.021 0.000 0.212 74 L C 1.454 178.350 176.870 0.044 0.000 1.080 74 L CA 3.087 57.944 54.840 0.029 0.000 0.754 74 L CB -0.582 41.484 42.059 0.013 0.000 0.893 74 L HN -0.735 7.350 8.230 0.027 0.161 0.433 75 V N -1.691 118.259 119.914 0.061 0.000 2.358 75 V HA -0.459 3.687 4.120 0.044 0.000 0.246 75 V C 1.811 177.968 176.094 0.105 0.000 1.047 75 V CA 3.634 65.975 62.300 0.069 0.000 1.035 75 V CB -1.039 30.826 31.823 0.070 0.000 0.658 75 V HN -0.560 7.655 8.190 0.057 0.010 0.452 76 H N 1.238 120.330 119.070 0.035 0.000 2.319 76 H HA -0.479 4.140 4.556 0.105 0.000 0.299 76 H C 1.799 177.175 175.328 0.079 0.000 1.092 76 H CA 4.120 60.206 56.048 0.062 0.000 1.302 76 H CB 0.289 30.059 29.762 0.014 0.000 1.373 76 H HN -0.559 7.766 8.280 0.217 0.084 0.497 77 A N -1.965 120.892 122.820 0.062 0.000 1.898 77 A HA -0.341 3.959 4.320 -0.034 0.000 0.216 77 A C 1.822 179.412 177.584 0.009 0.000 1.181 77 A CA 3.206 55.246 52.037 0.006 0.000 0.620 77 A CB -0.755 18.254 19.000 0.015 0.000 0.819 77 A HN 0.067 8.288 8.150 0.120 0.000 0.442 78 Q N 0.393 120.201 119.800 0.012 0.000 2.050 78 Q HA -0.255 4.287 4.340 -0.007 -0.207 0.202 78 Q C 2.405 178.410 176.000 0.008 0.000 0.980 78 Q CA 2.810 58.615 55.803 0.005 0.000 0.840 78 Q CB 0.215 28.956 28.738 0.005 0.000 0.898 78 Q HN -0.164 8.047 8.270 0.025 0.074 0.424 79 L N -0.136 121.090 121.223 0.005 0.000 2.012 79 L HA -0.424 3.898 4.340 -0.029 0.000 0.210 79 L C 1.896 178.724 176.870 -0.071 0.000 1.073 79 L CA 3.401 58.224 54.840 -0.029 0.000 0.748 79 L CB -0.472 41.571 42.059 -0.026 0.000 0.891 79 L HN 0.699 8.815 8.230 0.017 0.124 0.431 80 H N -0.550 118.428 119.070 -0.154 0.000 2.326 80 H HA -0.169 4.315 4.556 -0.120 0.000 0.301 80 H C 2.823 178.112 175.328 -0.065 0.000 1.081 80 H CA 4.331 60.298 56.048 -0.134 0.000 1.334 80 H CB 0.530 30.177 29.762 -0.192 0.000 1.385 80 H HN -0.432 7.898 8.280 0.083 0.000 0.504 81 L N -0.608 120.658 121.223 0.071 0.000 2.046 81 L HA -0.431 3.946 4.340 0.062 0.000 0.208 81 L C 2.272 179.166 176.870 0.041 0.000 1.077 81 L CA 3.590 58.461 54.840 0.053 0.000 0.747 81 L CB -0.238 41.847 42.059 0.043 0.000 0.896 81 L HN 0.488 8.654 8.230 0.072 0.108 0.432 82 M N -2.036 117.578 119.600 0.024 0.000 2.117 82 M HA -0.400 4.105 4.480 0.043 0.000 0.262 82 M C 2.316 178.615 176.300 -0.002 0.000 1.065 82 M CA 2.628 57.940 55.300 0.020 0.000 1.114 82 M CB -1.277 31.328 32.600 0.009 0.000 1.361 82 M HN 0.740 8.922 8.290 0.016 0.117 0.408 83 T N -0.272 114.260 114.554 -0.036 0.000 2.708 83 T HA -0.354 3.970 4.350 -0.044 0.000 0.266 83 T C 2.311 176.993 174.700 -0.031 0.000 1.037 83 T CA 4.007 66.073 62.100 -0.057 0.000 1.146 83 T CB -1.094 67.695 68.868 -0.131 0.000 0.865 83 T HN -0.082 8.128 8.240 -0.051 0.000 0.435 84 S N 3.298 118.987 115.700 -0.019 0.000 2.356 84 S HA -0.302 4.170 4.470 0.003 0.000 0.223 84 S C 1.826 176.439 174.600 0.021 0.000 1.032 84 S CA 4.525 62.730 58.200 0.008 0.000 1.005 84 S CB -0.267 62.951 63.200 0.030 0.000 0.867 84 S HN 0.000 8.296 8.310 -0.024 0.000 0.449 85 M N 2.391 122.008 119.600 0.028 0.000 2.080 85 M HA -0.370 4.128 4.480 0.030 0.000 0.260 85 M C 1.525 177.837 176.300 0.020 0.000 1.068 85 M CA 3.790 59.108 55.300 0.030 0.000 1.109 85 M CB 0.100 32.726 32.600 0.043 0.000 1.342 85 M HN 0.021 8.330 8.290 0.031 0.000 0.405 86 L N -0.674 120.558 121.223 0.015 0.000 2.017 86 L HA -0.259 4.088 4.340 0.012 0.000 0.208 86 L C 1.374 178.253 176.870 0.014 0.000 1.073 86 L CA 3.366 58.213 54.840 0.011 0.000 0.745 86 L CB -0.386 41.676 42.059 0.005 0.000 0.894 86 L HN -0.218 8.020 8.230 0.014 0.000 0.432 87 A N -1.223 121.605 122.820 0.013 0.000 1.883 87 A HA -0.401 3.932 4.320 0.023 0.000 0.217 87 A C 1.937 179.541 177.584 0.033 0.000 1.186 87 A CA 3.284 55.335 52.037 0.022 0.000 0.624 87 A CB -1.040 17.971 19.000 0.019 0.000 0.822 87 A HN 0.235 8.389 8.150 0.007 0.000 0.444 88 R N -1.485 119.034 120.500 0.031 0.000 2.091 88 R HA -0.416 3.948 4.340 0.039 0.000 0.238 88 R C 1.971 178.288 176.300 0.028 0.000 1.136 88 R CA 3.585 59.705 56.100 0.032 0.000 0.959 88 R CB -0.150 30.168 30.300 0.029 0.000 0.856 88 R HN 0.193 8.479 8.270 0.027 0.000 0.437 89 E N -0.464 119.749 120.200 0.022 0.000 2.051 89 E HA -0.273 4.087 4.350 0.017 0.000 0.192 89 E C 2.547 179.162 176.600 0.024 0.000 0.991 89 E CA 3.053 59.464 56.400 0.018 0.000 0.799 89 E CB -0.194 29.513 29.700 0.012 0.000 0.748 89 E HN -0.333 8.040 8.360 0.020 0.000 0.449 90 L N -1.070 120.170 121.223 0.027 0.000 2.056 90 L HA -0.339 4.018 4.340 0.029 0.000 0.207 90 L C 2.371 179.269 176.870 0.046 0.000 1.078 90 L CA 3.159 58.018 54.840 0.033 0.000 0.749 90 L CB -0.022 42.055 42.059 0.031 0.000 0.901 90 L HN -0.069 8.176 8.230 0.025 0.000 0.433 91 I N -0.508 120.092 120.570 0.049 0.000 2.264 91 I HA -0.593 3.620 4.170 0.071 0.000 0.248 91 I C 1.840 177.989 176.117 0.054 0.000 1.111 91 I CA 4.440 65.774 61.300 0.057 0.000 1.382 91 I CB -0.454 37.578 38.000 0.053 0.000 1.060 91 I HN 0.627 8.755 8.210 0.044 0.109 0.418 92 T N 3.049 117.629 114.554 0.043 0.000 2.684 92 T HA -0.308 4.068 4.350 0.042 0.000 0.267 92 T C 2.180 176.912 174.700 0.054 0.000 1.036 92 T CA 4.547 66.672 62.100 0.042 0.000 1.148 92 T CB -0.605 68.280 68.868 0.029 0.000 0.863 92 T HN 0.114 8.280 8.240 0.037 0.096 0.436 93 E N 1.545 121.774 120.200 0.048 0.000 2.077 93 E HA -0.270 4.102 4.350 0.037 0.000 0.193 93 E C 2.496 179.140 176.600 0.073 0.000 0.989 93 E CA 2.928 59.356 56.400 0.046 0.000 0.800 93 E CB -0.525 29.194 29.700 0.032 0.000 0.746 93 E HN -0.549 7.755 8.360 0.041 0.080 0.452 94 L N -0.642 120.640 121.223 0.098 0.000 2.042 94 L HA -0.338 4.066 4.340 0.106 0.000 0.210 94 L C 2.816 179.891 176.870 0.342 0.000 1.076 94 L CA 3.143 58.083 54.840 0.167 0.000 0.749 94 L CB -0.178 41.990 42.059 0.183 0.000 0.893 94 L HN 0.183 8.386 8.230 0.083 0.077 0.432 95 I N 0.130 120.846 120.570 0.243 0.000 2.226 95 I HA -0.525 3.818 4.170 0.289 0.000 0.245 95 I C 2.208 178.480 176.117 0.258 0.000 1.100 95 I CA 4.168 65.615 61.300 0.246 0.000 1.374 95 I CB -0.097 37.964 38.000 0.101 0.000 1.057 95 I HN 0.484 8.705 8.210 0.145 0.077 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 2.477 179.119 176.600 0.069 0.000 0.992 96 E CA 3.165 59.611 56.400 0.077 0.000 0.804 96 E CB -0.149 29.571 29.700 0.033 0.000 0.741 96 E HN -0.245 8.111 8.360 0.118 0.075 0.458 97 L N -1.760 119.504 121.223 0.068 0.000 2.046 97 L HA -0.446 3.882 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 58.105 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 -0.178 8.012 8.230 0.095 0.097 0.432 98 H N -1.932 117.193 119.070 0.091 0.000 2.387 98 H HA -0.409 4.210 4.556 0.105 0.000 0.299 98 H C 1.497 176.971 175.328 0.243 0.000 1.099 98 H CA 3.979 60.117 56.048 0.150 0.000 1.315 98 H CB -0.313 29.546 29.762 0.160 0.000 1.380 98 H HN -0.310 8.041 8.280 0.261 0.086 0.513 99 E N -2.088 118.299 120.200 0.312 0.000 2.077 99 E HA -0.306 3.972 4.350 -0.120 0.000 0.193 99 E C 2.262 178.826 176.600 -0.061 0.000 0.989 99 E CA 2.428 58.796 56.400 -0.053 0.000 0.800 99 E CB 0.221 29.708 29.700 -0.354 0.000 0.746 99 E HN -0.499 7.934 8.360 0.291 0.101 0.452 100 K N -0.253 120.133 120.400 -0.023 0.000 2.148 100 K HA -0.229 4.059 4.320 -0.053 0.000 0.204 100 K C 2.010 178.607 176.600 -0.004 0.000 1.050 100 K CA 2.570 58.838 56.287 -0.031 0.000 0.942 100 K CB -0.005 32.476 32.500 -0.031 0.000 0.724 100 K HN -0.331 7.832 8.250 0.001 0.087 0.446 101 L N -3.052 118.182 121.223 0.019 0.000 2.642 101 L HA -0.234 4.107 4.340 0.002 0.000 0.236 101 L C 0.362 177.269 176.870 0.061 0.000 1.169 101 L CA 0.888 55.743 54.840 0.024 0.000 0.851 101 L CB -0.396 41.668 42.059 0.010 0.000 0.968 101 L HN 0.018 8.060 8.230 0.026 0.203 0.453 102 K N -3.431 117.013 120.400 0.074 0.000 8.125 102 K HA -0.390 3.995 4.320 0.050 -0.035 0.489 102 K C -0.595 176.128 176.600 0.206 0.000 0.360 102 K CA 1.731 58.072 56.287 0.090 0.000 1.963 102 K CB -2.201 30.334 32.500 0.058 0.000 0.652 102 K HN -0.215 7.816 8.250 0.051 0.250 0.914 103 A N 0.000 122.931 122.820 0.185 0.000 2.254 103 A HA 0.000 4.397 4.320 0.128 0.000 0.244 103 A CA 0.000 52.147 52.037 0.183 0.000 0.836 103 A CB 0.000 19.072 19.000 0.121 0.000 0.831 103 A HN 0.000 8.150 8.150 0.128 0.077 0.486