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_A 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 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 E N 0.288 120.487 120.200 -0.002 0.000 2.223 2 E HA -0.550 3.799 4.350 -0.002 0.000 0.249 2 E C 1.865 178.462 176.600 -0.005 0.000 1.008 2 E CA 3.974 60.372 56.400 -0.003 0.000 0.975 2 E CB -0.371 29.327 29.700 -0.003 0.000 0.901 2 E HN 0.496 8.855 8.360 -0.001 0.000 0.537 3 E N -0.911 119.285 120.200 -0.006 0.000 2.006 3 E HA -0.271 4.073 4.350 -0.010 0.000 0.192 3 E C 2.511 179.104 176.600 -0.011 0.000 0.993 3 E CA 3.282 59.677 56.400 -0.009 0.000 0.808 3 E CB -0.421 29.274 29.700 -0.009 0.000 0.764 3 E HN 0.067 8.424 8.360 -0.005 0.000 0.449 4 L N -1.461 119.757 121.223 -0.010 0.000 2.064 4 L HA -0.429 3.902 4.340 -0.016 0.000 0.216 4 L C 2.432 179.296 176.870 -0.011 0.000 1.077 4 L CA 2.892 57.725 54.840 -0.011 0.000 0.766 4 L CB -0.774 41.282 42.059 -0.006 0.000 0.890 4 L HN -0.094 8.131 8.230 -0.008 0.000 0.435 5 E N -0.974 119.223 120.200 -0.004 0.000 2.046 5 E HA -0.362 3.993 4.350 0.009 0.000 0.190 5 E C 2.209 178.803 176.600 -0.009 0.000 0.982 5 E CA 3.243 59.644 56.400 0.001 0.000 0.800 5 E CB -0.150 29.553 29.700 0.006 0.000 0.756 5 E HN 0.729 8.951 8.360 -0.003 0.136 0.449 6 E N 0.017 120.210 120.200 -0.013 0.000 2.150 6 E HA -0.262 4.078 4.350 -0.017 0.000 0.193 6 E C 2.527 179.109 176.600 -0.030 0.000 0.985 6 E CA 2.763 59.152 56.400 -0.018 0.000 0.814 6 E CB 0.043 29.735 29.700 -0.014 0.000 0.752 6 E HN -0.452 7.833 8.360 -0.010 0.069 0.466 7 V N 0.666 120.562 119.914 -0.031 0.000 2.358 7 V HA -0.401 3.697 4.120 -0.037 0.000 0.246 7 V C 1.943 177.998 176.094 -0.064 0.000 1.047 7 V CA 4.506 66.783 62.300 -0.040 0.000 1.035 7 V CB -0.423 31.381 31.823 -0.032 0.000 0.658 7 V HN 0.850 8.807 8.190 -0.023 0.219 0.452 8 V N 0.610 120.482 119.914 -0.070 0.000 2.343 8 V HA -0.540 3.496 4.120 -0.140 0.000 0.247 8 V C 1.771 177.753 176.094 -0.187 0.000 1.051 8 V CA 4.448 66.672 62.300 -0.126 0.000 1.036 8 V CB -0.636 31.137 31.823 -0.083 0.000 0.654 8 V HN -0.017 7.964 8.190 -0.047 0.181 0.451 9 M N -0.332 119.197 119.600 -0.117 0.000 2.108 9 M HA -0.486 3.904 4.480 -0.151 0.000 0.261 9 M C 2.451 178.683 176.300 -0.114 0.000 1.066 9 M CA 4.740 59.973 55.300 -0.113 0.000 1.107 9 M CB -0.412 32.157 32.600 -0.051 0.000 1.356 9 M HN -0.111 8.136 8.290 -0.072 0.000 0.406 10 G N -1.058 107.692 108.800 -0.084 0.000 2.418 10 G HA2 -0.331 3.598 3.960 -0.051 0.000 0.217 10 G HA3 -0.331 3.597 3.960 -0.053 0.000 0.217 10 G C 0.986 175.838 174.900 -0.080 0.000 1.158 10 G CA 2.024 47.085 45.100 -0.065 0.000 0.771 10 G HN -0.189 7.977 8.290 -0.072 0.080 0.545 11 L N 2.054 123.214 121.223 -0.105 0.000 2.046 11 L HA -0.414 3.886 4.340 -0.066 0.000 0.208 11 L C 2.084 178.869 176.870 -0.142 0.000 1.077 11 L CA 3.350 58.126 54.840 -0.107 0.000 0.747 11 L CB -0.258 41.730 42.059 -0.119 0.000 0.896 11 L HN 0.212 8.194 8.230 -0.110 0.182 0.432 12 I N -0.239 120.171 120.570 -0.266 0.000 2.179 12 I HA -0.354 3.585 4.170 -0.386 0.000 0.242 12 I C 2.840 178.864 176.117 -0.156 0.000 1.088 12 I CA 2.226 63.303 61.300 -0.372 0.000 1.357 12 I CB -1.514 36.101 38.000 -0.641 0.000 1.051 12 I HN 0.620 8.541 8.210 -0.294 0.112 0.409 13 I N 0.024 120.526 120.570 -0.113 0.000 2.179 13 I HA -0.555 3.597 4.170 -0.031 0.000 0.242 13 I C 2.134 178.240 176.117 -0.018 0.000 1.088 13 I CA 3.344 64.616 61.300 -0.047 0.000 1.357 13 I CB -1.493 36.483 38.000 -0.040 0.000 1.051 13 I HN 0.500 8.629 8.210 -0.135 0.000 0.409 14 N N 0.861 119.546 118.700 -0.025 0.000 2.069 14 N HA -0.300 4.441 4.740 0.001 0.000 0.191 14 N C 2.454 177.974 175.510 0.016 0.000 1.031 14 N CA 3.139 56.186 53.050 -0.004 0.000 0.852 14 N CB -0.127 38.355 38.487 -0.009 0.000 1.018 14 N HN 0.390 8.563 8.380 -0.047 0.179 0.423 15 S N -0.202 115.510 115.700 0.021 0.000 2.370 15 S HA -0.330 4.173 4.470 0.055 0.000 0.226 15 S C 2.034 176.680 174.600 0.077 0.000 1.033 15 S CA 3.434 61.670 58.200 0.061 0.000 1.011 15 S CB -0.195 63.068 63.200 0.104 0.000 0.852 15 S HN 0.546 8.736 8.310 -0.006 0.117 0.457 16 G N 1.398 110.247 108.800 0.081 0.000 2.418 16 G HA2 -0.333 3.672 3.960 0.074 0.000 0.217 16 G HA3 -0.333 3.685 3.960 0.096 0.000 0.217 16 G C 0.993 175.924 174.900 0.051 0.000 1.158 16 G CA 1.795 46.942 45.100 0.078 0.000 0.771 16 G HN 0.301 8.448 8.290 0.061 0.179 0.545 17 Q N 2.442 122.264 119.800 0.037 0.000 2.084 17 Q HA -0.354 4.006 4.340 0.034 0.000 0.202 17 Q C 2.154 178.178 176.000 0.039 0.000 0.978 17 Q CA 3.104 58.926 55.803 0.033 0.000 0.844 17 Q CB -0.151 28.600 28.738 0.022 0.000 0.898 17 Q HN 0.341 8.448 8.270 0.030 0.181 0.426 18 A N 0.411 123.255 122.820 0.040 0.000 1.865 18 A HA -0.336 4.006 4.320 0.037 0.000 0.217 18 A C 1.797 179.411 177.584 0.051 0.000 1.191 18 A CA 3.211 55.273 52.037 0.042 0.000 0.623 18 A CB -0.758 18.267 19.000 0.042 0.000 0.826 18 A HN 0.396 8.384 8.150 0.039 0.185 0.444 19 R N -1.798 118.736 120.500 0.056 0.000 2.073 19 R HA -0.415 3.965 4.340 0.066 0.000 0.234 19 R C 1.891 178.243 176.300 0.087 0.000 1.134 19 R CA 3.527 59.665 56.100 0.064 0.000 0.952 19 R CB -0.049 30.281 30.300 0.050 0.000 0.850 19 R HN 0.035 8.338 8.270 0.055 0.000 0.433 20 S N -0.173 115.572 115.700 0.074 0.000 2.365 20 S HA -0.285 4.249 4.470 0.108 0.000 0.225 20 S C 2.259 176.926 174.600 0.111 0.000 1.039 20 S CA 3.611 61.867 58.200 0.092 0.000 1.033 20 S CB -0.470 62.766 63.200 0.060 0.000 0.887 20 S HN -0.048 8.297 8.310 0.058 0.000 0.447 21 L N 0.471 121.737 121.223 0.072 0.000 2.046 21 L HA -0.383 3.984 4.340 0.046 0.000 0.208 21 L C 1.958 178.858 176.870 0.049 0.000 1.077 21 L CA 3.253 58.124 54.840 0.051 0.000 0.747 21 L CB -0.522 41.558 42.059 0.034 0.000 0.896 21 L HN 0.321 8.480 8.230 0.060 0.106 0.432 22 A N -0.250 122.608 122.820 0.064 0.000 1.865 22 A HA -0.417 3.920 4.320 0.030 0.000 0.217 22 A C 1.520 179.142 177.584 0.062 0.000 1.191 22 A CA 3.280 55.351 52.037 0.057 0.000 0.623 22 A CB -0.791 18.250 19.000 0.068 0.000 0.826 22 A HN 0.362 8.476 8.150 0.069 0.077 0.444 23 Y N -0.033 120.264 120.300 -0.004 0.000 2.165 23 Y HA -0.533 4.009 4.550 -0.012 0.000 0.286 23 Y C 1.505 177.391 175.900 -0.023 0.000 1.155 23 Y CA 3.284 61.377 58.100 -0.011 0.000 1.164 23 Y CB -0.064 38.393 38.460 -0.005 0.000 0.978 23 Y HN 0.387 8.803 8.280 0.228 0.000 0.513 24 A N -1.611 121.202 122.820 -0.011 0.000 1.902 24 A HA -0.477 3.744 4.320 -0.164 0.000 0.217 24 A C 1.696 179.183 177.584 -0.162 0.000 1.181 24 A CA 2.975 54.954 52.037 -0.096 0.000 0.623 24 A CB -1.208 17.798 19.000 0.010 0.000 0.818 24 A HN 0.230 8.383 8.150 0.133 0.076 0.443 25 A N -0.556 122.201 122.820 -0.106 0.000 1.908 25 A HA -0.342 3.926 4.320 -0.087 0.000 0.218 25 A C 1.726 179.207 177.584 -0.170 0.000 1.181 25 A CA 2.939 54.915 52.037 -0.101 0.000 0.627 25 A CB -0.598 18.374 19.000 -0.046 0.000 0.818 25 A HN 0.347 8.259 8.150 -0.055 0.205 0.445 26 L N -0.963 120.123 121.223 -0.228 0.000 2.046 26 L HA -0.357 3.826 4.340 -0.262 0.000 0.208 26 L C 1.469 178.095 176.870 -0.407 0.000 1.077 26 L CA 3.012 57.666 54.840 -0.310 0.000 0.747 26 L CB -0.557 41.323 42.059 -0.298 0.000 0.896 26 L HN -0.031 7.996 8.230 -0.204 0.080 0.432 27 K N -1.393 118.718 120.400 -0.482 0.000 2.063 27 K HA -0.517 3.563 4.320 -0.400 0.000 0.208 27 K C 2.216 178.649 176.600 -0.279 0.000 1.048 27 K CA 3.402 59.446 56.287 -0.404 0.000 0.928 27 K CB -0.219 32.041 32.500 -0.401 0.000 0.713 27 K HN -0.013 7.822 8.250 -0.568 0.074 0.442 28 Q N -2.240 117.416 119.800 -0.239 0.000 2.096 28 Q HA -0.293 3.941 4.340 -0.177 0.000 0.204 28 Q C 2.424 178.264 176.000 -0.267 0.000 0.982 28 Q CA 2.712 58.393 55.803 -0.202 0.000 0.850 28 Q CB -0.551 28.097 28.738 -0.150 0.000 0.901 28 Q HN -0.224 7.815 8.270 -0.237 0.089 0.422 29 A N -0.371 122.270 122.820 -0.299 0.000 1.902 29 A HA -0.299 3.752 4.320 -0.449 0.000 0.217 29 A C 2.619 179.965 177.584 -0.397 0.000 1.181 29 A CA 3.023 54.836 52.037 -0.374 0.000 0.623 29 A CB -0.814 17.985 19.000 -0.335 0.000 0.818 29 A HN -0.254 7.637 8.150 -0.275 0.095 0.443 30 K N -1.547 118.634 120.400 -0.364 0.000 2.147 30 K HA -0.298 3.919 4.320 -0.172 0.000 0.205 30 K C 2.129 178.620 176.600 -0.182 0.000 1.049 30 K CA 2.464 58.610 56.287 -0.235 0.000 0.936 30 K CB -0.111 32.271 32.500 -0.196 0.000 0.722 30 K HN -0.243 7.693 8.250 -0.387 0.082 0.446 31 Q N -3.851 115.823 119.800 -0.211 0.000 2.482 31 Q HA -0.035 4.229 4.340 -0.128 0.000 0.209 31 Q C 0.652 176.520 176.000 -0.220 0.000 0.961 31 Q CA 0.138 55.837 55.803 -0.173 0.000 0.945 31 Q CB 0.083 28.731 28.738 -0.149 0.000 1.012 31 Q HN -0.511 7.484 8.270 -0.239 0.131 0.515 32 G N -0.558 108.031 108.800 -0.351 0.000 2.136 32 G HA2 -0.376 3.393 3.960 -0.319 0.000 0.242 32 G HA3 -0.376 3.175 3.960 -0.757 -0.045 0.242 32 G C -0.585 173.937 174.900 -0.629 0.000 0.989 32 G CA -0.009 44.777 45.100 -0.523 0.000 0.682 32 G HN 0.037 7.875 8.290 -0.369 0.230 0.522 33 D N 1.802 121.905 120.400 -0.495 0.000 2.524 33 D HA 0.306 4.807 4.640 -0.232 0.000 0.222 33 D C -0.200 175.924 176.300 -0.294 0.000 1.142 33 D CA -1.915 51.898 54.000 -0.312 0.000 0.973 33 D CB -1.483 39.210 40.800 -0.178 0.000 1.025 33 D HN -0.180 7.888 8.370 -0.430 0.044 0.519 34 F N 2.354 122.290 119.950 -0.024 0.000 2.186 34 F HA -0.486 4.025 4.527 -0.027 0.000 0.299 34 F C 1.757 177.545 175.800 -0.020 0.000 1.090 34 F CA 3.754 61.742 58.000 -0.020 0.000 1.307 34 F CB -0.094 38.901 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 -0.172 122.737 122.820 0.147 0.000 1.858 35 A HA -0.382 3.992 4.320 0.090 0.000 0.216 35 A C 1.585 179.191 177.584 0.038 0.000 1.190 35 A CA 3.246 55.331 52.037 0.081 0.000 0.617 35 A CB -1.115 17.917 19.000 0.054 0.000 0.827 35 A HN 0.234 8.451 8.150 0.137 0.015 0.443 36 A N -1.732 121.091 122.820 0.005 0.000 1.930 36 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 36 A C 1.887 179.462 177.584 -0.016 0.000 1.175 36 A CA 2.226 54.254 52.037 -0.015 0.000 0.627 36 A CB -1.015 17.960 19.000 -0.041 0.000 0.815 36 A HN -0.046 8.099 8.150 -0.008 0.000 0.443 37 A N -0.870 121.939 122.820 -0.018 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 3.151 55.179 52.037 -0.015 0.000 0.623 37 A CB -0.848 18.150 19.000 -0.004 0.000 0.826 37 A HN -0.192 7.945 8.150 -0.023 0.000 0.444 38 K N -1.291 119.137 120.400 0.048 0.000 2.044 38 K HA -0.395 3.950 4.320 0.041 0.000 0.210 38 K C 2.143 178.757 176.600 0.023 0.000 1.049 38 K CA 3.244 59.556 56.287 0.042 0.000 0.927 38 K CB -0.028 32.503 32.500 0.052 0.000 0.713 38 K HN -0.036 8.257 8.250 0.072 0.000 0.443 39 A N -1.047 121.784 122.820 0.018 0.000 1.902 39 A HA -0.256 4.071 4.320 0.011 0.000 0.217 39 A C 2.527 180.115 177.584 0.006 0.000 1.181 39 A CA 3.184 55.227 52.037 0.010 0.000 0.623 39 A CB -0.692 18.313 19.000 0.007 0.000 0.818 39 A HN -0.234 7.929 8.150 0.021 0.000 0.443 40 M N -1.801 117.800 119.600 0.002 0.000 2.132 40 M HA -0.327 4.153 4.480 0.001 0.000 0.263 40 M C 2.463 178.766 176.300 0.006 0.000 1.065 40 M CA 2.664 57.963 55.300 -0.001 0.000 1.122 40 M CB -0.680 31.912 32.600 -0.013 0.000 1.365 40 M HN -0.109 8.105 8.290 -0.001 0.076 0.411 41 M N -0.713 118.891 119.600 0.008 0.000 2.117 41 M HA -0.470 4.018 4.480 0.014 0.000 0.262 41 M C 2.191 178.498 176.300 0.013 0.000 1.065 41 M CA 4.754 60.062 55.300 0.012 0.000 1.114 41 M CB -0.712 31.898 32.600 0.016 0.000 1.361 41 M HN 0.278 8.573 8.290 0.007 0.000 0.408 42 D N -0.288 120.119 120.400 0.011 0.000 2.104 42 D HA -0.295 4.350 4.640 0.009 0.000 0.194 42 D C 2.380 178.685 176.300 0.010 0.000 0.994 42 D CA 3.862 57.868 54.000 0.010 0.000 0.830 42 D CB -0.155 40.650 40.800 0.009 0.000 0.959 42 D HN -0.291 8.086 8.370 0.012 0.000 0.452 43 Q N -0.650 119.156 119.800 0.010 0.000 2.084 43 Q HA -0.330 4.016 4.340 0.010 0.000 0.202 43 Q C 2.661 178.670 176.000 0.014 0.000 0.978 43 Q CA 3.043 58.852 55.803 0.011 0.000 0.844 43 Q CB 0.083 28.827 28.738 0.010 0.000 0.898 43 Q HN -0.439 7.837 8.270 0.009 0.000 0.426 44 S N 0.148 115.857 115.700 0.016 0.000 2.359 44 S HA -0.479 4.005 4.470 0.023 0.000 0.224 44 S C 1.533 176.146 174.600 0.021 0.000 1.035 44 S CA 3.849 62.062 58.200 0.021 0.000 1.018 44 S CB -0.185 63.029 63.200 0.024 0.000 0.876 44 S HN 0.085 8.333 8.310 0.014 0.071 0.448 45 R N 1.092 121.602 120.500 0.016 0.000 2.083 45 R HA -0.350 3.999 4.340 0.014 0.000 0.237 45 R C 2.405 178.713 176.300 0.012 0.000 1.137 45 R CA 3.386 59.493 56.100 0.012 0.000 0.951 45 R CB -0.148 30.156 30.300 0.006 0.000 0.851 45 R HN 0.058 8.232 8.270 0.015 0.105 0.434 46 M N -1.577 118.030 119.600 0.012 0.000 2.117 46 M HA -0.397 4.089 4.480 0.010 0.000 0.262 46 M C 2.019 178.330 176.300 0.018 0.000 1.065 46 M CA 3.737 59.045 55.300 0.012 0.000 1.114 46 M CB -0.121 32.485 32.600 0.010 0.000 1.361 46 M HN -0.122 8.175 8.290 0.011 0.000 0.408 47 A N -0.230 122.602 122.820 0.020 0.000 1.902 47 A HA -0.292 4.040 4.320 0.020 0.000 0.217 47 A C 2.062 179.665 177.584 0.032 0.000 1.181 47 A CA 3.128 55.179 52.037 0.023 0.000 0.623 47 A CB -0.691 18.323 19.000 0.022 0.000 0.818 47 A HN 0.069 8.154 8.150 0.018 0.076 0.443 48 L N -2.606 118.638 121.223 0.037 0.000 2.056 48 L HA -0.487 3.888 4.340 0.059 0.000 0.207 48 L C 1.855 178.769 176.870 0.074 0.000 1.078 48 L CA 3.249 58.121 54.840 0.054 0.000 0.749 48 L CB -0.578 41.509 42.059 0.047 0.000 0.901 48 L HN -0.101 8.148 8.230 0.030 0.000 0.433 49 N N -0.234 118.494 118.700 0.047 0.000 2.069 49 N HA -0.406 4.358 4.740 0.040 0.000 0.191 49 N C 1.917 177.471 175.510 0.075 0.000 1.031 49 N CA 3.613 56.690 53.050 0.045 0.000 0.852 49 N CB -0.376 38.119 38.487 0.013 0.000 1.018 49 N HN 0.193 8.518 8.380 0.030 0.073 0.423 50 E N 0.217 120.447 120.200 0.051 0.000 2.077 50 E HA -0.300 4.076 4.350 0.043 0.000 0.193 50 E C 1.880 178.509 176.600 0.048 0.000 0.989 50 E CA 3.140 59.566 56.400 0.043 0.000 0.800 50 E CB 0.017 29.732 29.700 0.026 0.000 0.746 50 E HN -0.186 8.198 8.360 0.039 0.000 0.452 51 A N -0.908 121.943 122.820 0.052 0.000 1.877 51 A HA -0.290 4.037 4.320 0.012 0.000 0.216 51 A C 1.896 179.508 177.584 0.047 0.000 1.186 51 A CA 3.228 55.288 52.037 0.037 0.000 0.620 51 A CB -1.209 17.813 19.000 0.036 0.000 0.822 51 A HN -0.184 7.922 8.150 0.053 0.076 0.443 52 H N 0.279 119.351 119.070 0.003 0.000 2.353 52 H HA -0.249 4.310 4.556 0.005 0.000 0.300 52 H C 2.435 177.765 175.328 0.003 0.000 1.090 52 H CA 4.098 60.148 56.048 0.004 0.000 1.327 52 H CB 0.350 30.116 29.762 0.007 0.000 1.383 52 H HN 0.483 8.752 8.280 0.187 0.123 0.508 53 L N -1.505 119.817 121.223 0.165 0.000 2.046 53 L HA -0.328 4.111 4.340 0.165 0.000 0.208 53 L C 2.524 179.400 176.870 0.011 0.000 1.077 53 L CA 3.280 58.183 54.840 0.106 0.000 0.747 53 L CB -0.117 41.991 42.059 0.081 0.000 0.896 53 L HN 0.137 8.387 8.230 0.175 0.085 0.432 54 V N -1.009 118.902 119.914 -0.006 0.000 2.343 54 V HA -0.549 3.561 4.120 -0.017 0.000 0.247 54 V C 2.009 178.067 176.094 -0.061 0.000 1.051 54 V CA 4.019 66.303 62.300 -0.027 0.000 1.036 54 V CB -0.471 31.338 31.823 -0.023 0.000 0.654 54 V HN -0.371 7.826 8.190 0.012 0.000 0.451 55 Q N -0.822 118.914 119.800 -0.107 0.000 2.084 55 Q HA -0.358 3.921 4.340 -0.100 0.000 0.202 55 Q C 2.306 178.210 176.000 -0.161 0.000 0.978 55 Q CA 3.519 59.234 55.803 -0.147 0.000 0.844 55 Q CB -0.212 28.399 28.738 -0.211 0.000 0.898 55 Q HN 0.062 8.199 8.270 -0.105 0.071 0.426 56 T N 1.830 116.262 114.554 -0.204 0.000 2.665 56 T HA -0.492 3.771 4.350 -0.145 0.000 0.268 56 T C 1.839 176.506 174.700 -0.055 0.000 1.035 56 T CA 4.497 66.524 62.100 -0.123 0.000 1.151 56 T CB -0.679 68.167 68.868 -0.037 0.000 0.862 56 T HN 0.241 8.153 8.240 -0.247 0.180 0.438 57 K N 2.479 122.855 120.400 -0.040 0.000 2.097 57 K HA -0.224 4.088 4.320 -0.014 0.000 0.206 57 K C 2.398 178.981 176.600 -0.028 0.000 1.049 57 K CA 3.260 59.533 56.287 -0.023 0.000 0.933 57 K CB -0.296 32.194 32.500 -0.016 0.000 0.717 57 K HN -0.682 7.543 8.250 -0.043 0.000 0.442 58 L N -2.741 118.458 121.223 -0.040 0.000 2.362 58 L HA -0.245 4.080 4.340 -0.025 0.000 0.219 58 L C 1.701 178.552 176.870 -0.032 0.000 1.134 58 L CA 2.514 57.334 54.840 -0.034 0.000 0.807 58 L CB -0.064 41.970 42.059 -0.041 0.000 0.927 58 L HN -0.406 7.695 8.230 -0.051 0.098 0.447 59 I N -1.860 118.687 120.570 -0.039 0.000 2.867 59 I HA -0.316 3.840 4.170 -0.023 0.000 0.265 59 I C 2.220 178.327 176.117 -0.017 0.000 1.162 59 I CA 2.325 63.607 61.300 -0.029 0.000 1.471 59 I CB 0.159 38.135 38.000 -0.040 0.000 1.123 59 I HN -0.099 7.910 8.210 -0.051 0.170 0.440 60 E N 1.500 121.691 120.200 -0.015 0.000 2.072 60 E HA -0.227 4.121 4.350 -0.003 0.000 0.191 60 E C 1.352 177.949 176.600 -0.005 0.000 0.985 60 E CA 2.781 59.177 56.400 -0.007 0.000 0.801 60 E CB 0.373 30.071 29.700 -0.004 0.000 0.750 60 E HN 0.102 8.449 8.360 -0.022 0.000 0.452 61 G N -1.229 107.567 108.800 -0.008 0.000 3.820 61 G HA2 0.301 4.257 3.960 -0.006 0.000 0.293 61 G HA3 0.301 4.258 3.960 -0.004 0.000 0.293 61 G C -0.686 174.210 174.900 -0.006 0.000 1.152 61 G CA -1.060 44.036 45.100 -0.006 0.000 0.921 61 G HN -0.564 7.719 8.290 -0.011 0.000 0.544 62 D N -1.197 119.199 120.400 -0.007 0.000 2.378 62 D HA -0.210 4.426 4.640 -0.007 0.000 0.222 62 D C -0.220 176.078 176.300 -0.003 0.000 0.980 62 D CA 0.314 54.311 54.000 -0.006 0.000 0.907 62 D CB -0.447 40.350 40.800 -0.006 0.000 0.899 62 D HN -0.732 7.469 8.370 -0.007 0.165 0.527 63 A N -2.572 120.247 122.820 -0.002 0.000 2.259 63 A HA -0.101 4.219 4.320 -0.000 0.000 0.278 63 A C -0.139 177.444 177.584 -0.001 0.000 1.107 63 A CA -0.202 51.835 52.037 -0.001 0.000 0.828 63 A CB 1.309 20.309 19.000 -0.000 0.000 1.111 63 A HN -0.612 7.452 8.150 -0.003 0.085 0.498 64 G N 0.049 108.849 108.800 -0.000 0.000 3.435 64 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.197 64 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.197 64 G C 1.048 175.948 174.900 -0.000 0.000 1.497 64 G CA 0.056 45.155 45.100 -0.001 0.000 1.043 64 G HN 0.247 8.537 8.290 -0.000 0.000 0.466 65 E N 2.541 122.741 120.200 0.000 0.000 2.106 65 E HA -0.118 4.232 4.350 0.000 0.000 0.192 65 E C 0.390 176.990 176.600 0.001 0.000 0.984 65 E CA 1.141 57.541 56.400 0.000 0.000 0.806 65 E CB 0.383 30.083 29.700 0.001 0.000 0.750 65 E HN 0.424 8.784 8.360 -0.000 0.000 0.458 66 G N -3.980 104.820 108.800 0.001 0.000 2.608 66 G HA2 0.077 4.037 3.960 0.001 0.000 0.291 66 G HA3 0.077 4.037 3.960 0.001 0.000 0.291 66 G C -0.660 174.241 174.900 0.001 0.000 1.425 66 G CA -0.421 44.680 45.100 0.001 0.000 0.787 66 G HN -0.607 7.683 8.290 0.001 0.000 0.484 67 K N -0.431 119.970 120.400 0.001 0.000 1.975 67 K HA -0.150 4.171 4.320 0.001 0.000 0.217 67 K C 1.804 178.405 176.600 0.002 0.000 1.037 67 K CA 1.851 58.139 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 0.001 0.000 0.444 68 M N -0.685 118.916 119.600 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 1.049 56.350 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 0.002 0.000 0.415 69 K N -0.441 119.960 120.400 0.002 0.000 2.258 69 K HA 0.036 4.358 4.320 0.003 0.000 0.264 69 K C -0.710 175.891 176.600 0.002 0.000 1.007 69 K CA -0.189 56.100 56.287 0.003 0.000 0.941 69 K CB 0.574 33.075 32.500 0.002 0.000 0.966 69 K HN -0.479 7.772 8.250 0.002 0.000 0.480 70 V N -4.392 115.524 119.914 0.003 0.000 3.158 70 V HA 0.420 4.660 4.120 0.002 -0.119 0.311 70 V C -0.531 175.565 176.094 0.004 0.000 1.181 70 V CA -2.881 59.421 62.300 0.003 0.000 1.054 70 V CB 2.860 34.685 31.823 0.003 0.000 1.085 70 V HN -0.208 7.984 8.190 0.004 0.000 0.446 71 S N -0.234 115.469 115.700 0.004 0.000 2.544 71 S HA -0.114 4.359 4.470 0.006 0.000 0.290 71 S C 2.081 176.688 174.600 0.012 0.000 1.276 71 S CA 0.698 58.902 58.200 0.006 0.000 1.075 71 S CB 0.586 63.788 63.200 0.004 0.000 0.849 71 S HN 0.139 8.450 8.310 0.002 0.000 0.494 72 L N 7.519 128.751 121.223 0.014 0.000 2.056 72 L HA -0.233 4.117 4.340 0.017 0.000 0.207 72 L C 1.923 178.813 176.870 0.034 0.000 1.078 72 L CA 2.630 57.481 54.840 0.019 0.000 0.749 72 L CB -0.132 41.935 42.059 0.013 0.000 0.901 72 L HN 0.672 8.909 8.230 0.011 0.000 0.433 73 V N -3.179 116.759 119.914 0.040 0.000 2.720 73 V HA -0.372 3.812 4.120 0.105 0.000 0.256 73 V C 0.730 176.864 176.094 0.066 0.000 1.082 73 V CA 2.314 64.656 62.300 0.071 0.000 1.101 73 V CB -0.755 31.102 31.823 0.057 0.000 0.693 73 V HN -0.188 8.020 8.190 0.029 0.000 0.479 74 L N -0.568 120.675 121.223 0.035 0.000 2.089 74 L HA -0.351 3.992 4.340 0.005 0.000 0.213 74 L C 1.426 178.319 176.870 0.038 0.000 1.079 74 L CA 3.027 57.879 54.840 0.020 0.000 0.758 74 L CB -0.566 41.498 42.059 0.008 0.000 0.891 74 L HN -0.728 7.357 8.230 0.027 0.162 0.433 75 V N -1.884 118.065 119.914 0.058 0.000 2.358 75 V HA -0.385 3.770 4.120 0.059 0.000 0.246 75 V C 1.845 178.026 176.094 0.145 0.000 1.047 75 V CA 3.517 65.863 62.300 0.076 0.000 1.035 75 V CB -1.052 30.807 31.823 0.060 0.000 0.658 75 V HN -0.425 7.782 8.190 0.052 0.013 0.452 76 H N 1.582 120.673 119.070 0.036 0.000 2.387 76 H HA -0.385 4.238 4.556 0.111 0.000 0.299 76 H C 1.546 176.916 175.328 0.070 0.000 1.099 76 H CA 3.103 59.186 56.048 0.058 0.000 1.315 76 H CB -0.492 29.269 29.762 -0.001 0.000 1.380 76 H HN -0.268 8.040 8.280 0.194 0.089 0.513 77 A N -1.708 121.135 122.820 0.039 0.000 1.898 77 A HA -0.244 3.985 4.320 -0.151 0.000 0.214 77 A C 1.656 179.260 177.584 0.033 0.000 1.183 77 A CA 3.105 55.113 52.037 -0.049 0.000 0.622 77 A CB -0.509 18.451 19.000 -0.068 0.000 0.824 77 A HN -0.091 8.093 8.150 0.074 0.011 0.444 78 Q N 0.622 120.450 119.800 0.046 0.000 2.050 78 Q HA -0.255 4.302 4.340 0.016 -0.207 0.202 78 Q C 2.389 178.433 176.000 0.073 0.000 0.980 78 Q CA 2.854 58.681 55.803 0.041 0.000 0.840 78 Q CB 0.226 28.982 28.738 0.030 0.000 0.898 78 Q HN -0.138 7.988 8.270 0.048 0.173 0.424 79 L N -0.669 120.619 121.223 0.109 0.000 2.012 79 L HA -0.409 3.963 4.340 0.054 0.000 0.210 79 L C 1.800 178.714 176.870 0.074 0.000 1.073 79 L CA 3.460 58.358 54.840 0.096 0.000 0.748 79 L CB -0.445 41.697 42.059 0.138 0.000 0.891 79 L HN 0.626 8.811 8.230 0.126 0.120 0.431 80 H N -0.571 118.529 119.070 0.051 0.000 2.326 80 H HA -0.171 4.411 4.556 0.043 0.000 0.301 80 H C 2.793 178.128 175.328 0.013 0.000 1.081 80 H CA 4.204 60.268 56.048 0.027 0.000 1.334 80 H CB 0.504 30.254 29.762 -0.020 0.000 1.385 80 H HN -0.718 7.775 8.280 0.355 0.000 0.504 81 L N -0.584 120.714 121.223 0.125 0.000 2.046 81 L HA -0.431 3.958 4.340 0.081 0.000 0.208 81 L C 2.274 179.187 176.870 0.070 0.000 1.077 81 L CA 3.592 58.481 54.840 0.080 0.000 0.747 81 L CB -0.238 41.855 42.059 0.055 0.000 0.896 81 L HN 0.532 8.732 8.230 0.132 0.109 0.432 82 M N -2.018 117.618 119.600 0.060 0.000 2.117 82 M HA -0.402 4.117 4.480 0.065 0.000 0.262 82 M C 2.315 178.633 176.300 0.029 0.000 1.065 82 M CA 2.651 57.980 55.300 0.050 0.000 1.114 82 M CB -1.272 31.352 32.600 0.040 0.000 1.361 82 M HN 0.744 8.953 8.290 0.061 0.118 0.408 83 T N -0.270 114.288 114.554 0.006 0.000 2.708 83 T HA -0.353 3.990 4.350 -0.011 0.000 0.266 83 T C 2.319 177.019 174.700 -0.000 0.000 1.037 83 T CA 3.999 66.089 62.100 -0.018 0.000 1.146 83 T CB -1.091 67.729 68.868 -0.079 0.000 0.865 83 T HN -0.082 8.160 8.240 0.003 0.000 0.435 84 S N 3.314 119.022 115.700 0.013 0.000 2.356 84 S HA -0.304 4.181 4.470 0.026 0.000 0.223 84 S C 1.816 176.439 174.600 0.037 0.000 1.032 84 S CA 4.509 62.728 58.200 0.031 0.000 1.005 84 S CB -0.279 62.952 63.200 0.051 0.000 0.867 84 S HN 0.015 8.335 8.310 0.016 0.000 0.449 85 M N 2.335 121.961 119.600 0.043 0.000 2.080 85 M HA -0.371 4.133 4.480 0.039 0.000 0.260 85 M C 1.512 177.830 176.300 0.031 0.000 1.068 85 M CA 3.797 59.121 55.300 0.041 0.000 1.109 85 M CB 0.104 32.736 32.600 0.054 0.000 1.342 85 M HN 0.016 8.336 8.290 0.049 0.000 0.405 86 L N -0.758 120.482 121.223 0.028 0.000 2.017 86 L HA -0.262 4.091 4.340 0.022 0.000 0.208 86 L C 1.336 178.221 176.870 0.025 0.000 1.073 86 L CA 3.337 58.191 54.840 0.023 0.000 0.745 86 L CB -0.378 41.693 42.059 0.019 0.000 0.894 86 L HN -0.223 8.025 8.230 0.030 0.000 0.432 87 A N -1.181 121.655 122.820 0.026 0.000 1.883 87 A HA -0.422 3.918 4.320 0.034 0.000 0.217 87 A C 1.953 179.562 177.584 0.042 0.000 1.186 87 A CA 3.285 55.343 52.037 0.034 0.000 0.624 87 A CB -1.053 17.967 19.000 0.033 0.000 0.822 87 A HN 0.270 8.434 8.150 0.023 0.000 0.444 88 R N -1.476 119.047 120.500 0.040 0.000 2.083 88 R HA -0.429 3.938 4.340 0.045 0.000 0.237 88 R C 1.909 178.229 176.300 0.034 0.000 1.137 88 R CA 3.646 59.769 56.100 0.039 0.000 0.951 88 R CB -0.116 30.205 30.300 0.034 0.000 0.851 88 R HN 0.067 8.359 8.270 0.037 0.000 0.434 89 E N -0.431 119.786 120.200 0.028 0.000 2.058 89 E HA -0.291 4.071 4.350 0.021 0.000 0.194 89 E C 2.551 179.169 176.600 0.029 0.000 0.997 89 E CA 3.129 59.543 56.400 0.024 0.000 0.801 89 E CB -0.194 29.516 29.700 0.017 0.000 0.746 89 E HN -0.432 7.944 8.360 0.027 0.000 0.450 90 L N -1.268 119.975 121.223 0.033 0.000 2.056 90 L HA -0.333 4.027 4.340 0.034 0.000 0.207 90 L C 2.375 179.276 176.870 0.051 0.000 1.078 90 L CA 3.152 58.015 54.840 0.038 0.000 0.749 90 L CB -0.031 42.050 42.059 0.037 0.000 0.901 90 L HN -0.159 8.090 8.230 0.031 0.000 0.433 91 I N -0.326 120.277 120.570 0.055 0.000 2.286 91 I HA -0.592 3.623 4.170 0.076 0.000 0.248 91 I C 1.866 178.018 176.117 0.058 0.000 1.115 91 I CA 4.456 65.793 61.300 0.062 0.000 1.392 91 I CB -0.435 37.600 38.000 0.058 0.000 1.065 91 I HN 0.560 8.624 8.210 0.050 0.176 0.418 92 T N 3.171 117.753 114.554 0.047 0.000 2.684 92 T HA -0.311 4.066 4.350 0.045 0.000 0.267 92 T C 2.200 176.935 174.700 0.057 0.000 1.036 92 T CA 4.577 66.704 62.100 0.045 0.000 1.148 92 T CB -0.600 68.287 68.868 0.032 0.000 0.863 92 T HN 0.388 8.457 8.240 0.041 0.196 0.436 93 E N 1.530 121.760 120.200 0.051 0.000 2.077 93 E HA -0.271 4.103 4.350 0.040 0.000 0.193 93 E C 2.504 179.149 176.600 0.076 0.000 0.989 93 E CA 2.951 59.380 56.400 0.049 0.000 0.800 93 E CB -0.512 29.209 29.700 0.035 0.000 0.746 93 E HN -0.496 7.813 8.360 0.045 0.078 0.452 94 L N -0.648 120.636 121.223 0.101 0.000 2.042 94 L HA -0.339 4.066 4.340 0.109 0.000 0.210 94 L C 2.821 179.898 176.870 0.346 0.000 1.076 94 L CA 3.145 58.087 54.840 0.170 0.000 0.749 94 L CB -0.195 41.976 42.059 0.188 0.000 0.893 94 L HN 0.201 8.406 8.230 0.086 0.076 0.432 95 I N 0.153 120.869 120.570 0.245 0.000 2.226 95 I HA -0.527 3.816 4.170 0.288 0.000 0.245 95 I C 2.216 178.488 176.117 0.259 0.000 1.100 95 I CA 4.181 65.629 61.300 0.247 0.000 1.374 95 I CB -0.105 37.957 38.000 0.103 0.000 1.057 95 I HN 0.527 8.644 8.210 0.148 0.182 0.413 96 E N 0.686 120.973 120.200 0.146 0.000 2.118 96 E HA -0.324 4.060 4.350 0.057 0.000 0.195 96 E C 2.488 179.130 176.600 0.070 0.000 0.992 96 E CA 3.168 59.615 56.400 0.078 0.000 0.804 96 E CB -0.145 29.576 29.700 0.035 0.000 0.741 96 E HN -0.227 8.131 8.360 0.120 0.074 0.458 97 L N -1.738 119.526 121.223 0.069 0.000 2.046 97 L HA -0.446 3.882 4.340 -0.020 0.000 0.208 97 L C 2.289 179.144 176.870 -0.025 0.000 1.077 97 L CA 3.272 58.103 54.840 -0.015 0.000 0.747 97 L CB -0.289 41.721 42.059 -0.082 0.000 0.896 97 L HN -0.146 8.044 8.230 0.096 0.097 0.432 98 H N -1.914 117.212 119.070 0.093 0.000 2.387 98 H HA -0.411 4.210 4.556 0.108 0.000 0.299 98 H C 1.501 176.976 175.328 0.245 0.000 1.099 98 H CA 3.989 60.129 56.048 0.153 0.000 1.315 98 H CB -0.312 29.549 29.762 0.165 0.000 1.380 98 H HN -0.285 8.066 8.280 0.262 0.086 0.513 99 E N -2.101 118.285 120.200 0.310 0.000 2.077 99 E HA -0.306 3.951 4.350 -0.156 0.000 0.193 99 E C 2.257 178.817 176.600 -0.067 0.000 0.989 99 E CA 2.420 58.781 56.400 -0.066 0.000 0.800 99 E CB 0.223 29.706 29.700 -0.361 0.000 0.746 99 E HN -0.495 7.940 8.360 0.291 0.100 0.452 100 K N -0.254 120.131 120.400 -0.025 0.000 2.148 100 K HA -0.229 4.058 4.320 -0.055 0.000 0.204 100 K C 2.005 178.602 176.600 -0.005 0.000 1.050 100 K CA 2.569 58.837 56.287 -0.032 0.000 0.942 100 K CB -0.002 32.479 32.500 -0.031 0.000 0.724 100 K HN -0.321 7.842 8.250 0.000 0.087 0.446 101 L N -3.026 118.208 121.223 0.019 0.000 2.642 101 L HA -0.229 4.112 4.340 0.003 0.000 0.236 101 L C 0.353 177.260 176.870 0.062 0.000 1.169 101 L CA 0.848 55.703 54.840 0.025 0.000 0.851 101 L CB -0.415 41.650 42.059 0.010 0.000 0.968 101 L HN 0.029 8.071 8.230 0.026 0.204 0.453 102 K N -3.372 117.072 120.400 0.074 0.000 8.125 102 K HA -0.392 3.992 4.320 0.047 -0.036 0.489 102 K C -0.572 176.151 176.600 0.205 0.000 0.360 102 K CA 1.745 58.086 56.287 0.089 0.000 1.963 102 K CB -2.205 30.329 32.500 0.058 0.000 0.652 102 K HN -0.206 7.822 8.250 0.049 0.251 0.914 103 A N 0.000 122.932 122.820 0.187 0.000 2.254 103 A HA 0.000 4.398 4.320 0.130 0.000 0.244 103 A CA 0.000 52.149 52.037 0.186 0.000 0.836 103 A CB 0.000 19.074 19.000 0.123 0.000 0.831 103 A HN 0.000 8.150 8.150 0.129 0.078 0.486