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 1wcr_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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 E N -0.228 119.973 120.200 0.002 0.000 2.124 2 E HA -0.548 3.802 4.350 0.001 0.000 0.244 2 E C 1.870 178.473 176.600 0.004 0.000 1.019 2 E CA 4.559 60.960 56.400 0.002 0.000 0.941 2 E CB -0.308 29.393 29.700 0.002 0.000 0.851 2 E HN 0.531 8.892 8.360 0.001 0.000 0.537 3 E N -0.982 119.222 120.200 0.006 0.000 2.017 3 E HA -0.295 4.059 4.350 0.007 0.000 0.193 3 E C 2.486 179.093 176.600 0.011 0.000 0.997 3 E CA 3.379 59.784 56.400 0.008 0.000 0.804 3 E CB -0.459 29.246 29.700 0.009 0.000 0.757 3 E HN 0.052 8.415 8.360 0.005 0.000 0.448 4 L N -1.616 119.615 121.223 0.013 0.000 2.064 4 L HA -0.419 3.934 4.340 0.022 0.000 0.216 4 L C 2.426 179.308 176.870 0.020 0.000 1.077 4 L CA 2.869 57.721 54.840 0.019 0.000 0.766 4 L CB -0.760 41.309 42.059 0.018 0.000 0.890 4 L HN -0.097 8.140 8.230 0.012 0.000 0.435 5 E N -0.943 119.264 120.200 0.012 0.000 2.047 5 E HA -0.367 3.990 4.350 0.010 0.000 0.191 5 E C 2.246 178.851 176.600 0.009 0.000 0.987 5 E CA 3.224 59.628 56.400 0.008 0.000 0.799 5 E CB -0.158 29.542 29.700 -0.001 0.000 0.752 5 E HN 0.730 8.955 8.360 0.009 0.140 0.449 6 E N -0.307 119.897 120.200 0.007 0.000 2.150 6 E HA -0.273 4.078 4.350 0.002 0.000 0.193 6 E C 2.509 179.115 176.600 0.010 0.000 0.985 6 E CA 2.847 59.250 56.400 0.005 0.000 0.814 6 E CB 0.025 29.727 29.700 0.004 0.000 0.752 6 E HN -0.494 7.801 8.360 0.006 0.068 0.466 7 V N 0.640 120.563 119.914 0.015 0.000 2.343 7 V HA -0.389 3.741 4.120 0.016 0.000 0.247 7 V C 2.003 178.113 176.094 0.028 0.000 1.051 7 V CA 4.236 66.548 62.300 0.020 0.000 1.036 7 V CB -0.573 31.264 31.823 0.023 0.000 0.654 7 V HN 0.851 8.830 8.190 0.015 0.219 0.451 8 V N 0.505 120.441 119.914 0.037 0.000 2.343 8 V HA -0.498 3.663 4.120 0.069 0.000 0.247 8 V C 1.791 177.909 176.094 0.041 0.000 1.051 8 V CA 3.816 66.152 62.300 0.060 0.000 1.036 8 V CB -0.846 31.027 31.823 0.083 0.000 0.654 8 V HN -0.226 7.984 8.190 0.033 0.000 0.451 9 M N 0.054 119.666 119.600 0.020 0.000 2.108 9 M HA -0.416 4.059 4.480 -0.008 0.000 0.261 9 M C 1.966 178.258 176.300 -0.012 0.000 1.066 9 M CA 4.155 59.454 55.300 -0.002 0.000 1.107 9 M CB -0.453 32.144 32.600 -0.006 0.000 1.356 9 M HN -0.372 7.930 8.290 0.019 0.000 0.406 10 G N -1.230 107.569 108.800 -0.002 0.000 2.418 10 G HA2 -0.360 3.602 3.960 0.003 0.000 0.217 10 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.217 10 G C 0.917 175.815 174.900 -0.004 0.000 1.158 10 G CA 2.074 47.172 45.100 -0.003 0.000 0.771 10 G HN -0.302 7.910 8.290 0.005 0.081 0.545 11 L N 1.888 123.115 121.223 0.007 0.000 2.046 11 L HA -0.402 3.948 4.340 0.016 0.000 0.208 11 L C 2.309 179.168 176.870 -0.018 0.000 1.077 11 L CA 3.270 58.117 54.840 0.012 0.000 0.747 11 L CB -0.195 41.886 42.059 0.036 0.000 0.896 11 L HN 0.061 8.223 8.230 0.015 0.077 0.432 12 I N -0.350 120.184 120.570 -0.059 0.000 2.226 12 I HA -0.481 3.539 4.170 -0.251 0.000 0.245 12 I C 2.529 178.559 176.117 -0.146 0.000 1.100 12 I CA 4.453 65.636 61.300 -0.195 0.000 1.374 12 I CB 0.003 37.839 38.000 -0.274 0.000 1.057 12 I HN 0.499 8.579 8.210 -0.030 0.112 0.413 13 I N -0.518 120.001 120.570 -0.085 0.000 2.226 13 I HA -0.638 3.490 4.170 -0.070 0.000 0.245 13 I C 1.784 177.879 176.117 -0.037 0.000 1.100 13 I CA 4.633 65.898 61.300 -0.058 0.000 1.374 13 I CB -0.435 37.543 38.000 -0.037 0.000 1.057 13 I HN 0.349 8.519 8.210 -0.067 0.000 0.413 14 N N -0.010 118.677 118.700 -0.022 0.000 2.084 14 N HA -0.327 4.412 4.740 -0.003 0.000 0.190 14 N C 2.270 177.779 175.510 -0.000 0.000 1.030 14 N CA 3.176 56.223 53.050 -0.005 0.000 0.849 14 N CB -0.276 38.215 38.487 0.007 0.000 1.012 14 N HN 0.255 8.508 8.380 -0.023 0.114 0.423 15 S N 0.289 115.987 115.700 -0.005 0.000 2.368 15 S HA -0.325 4.159 4.470 0.023 0.000 0.225 15 S C 2.031 176.634 174.600 0.006 0.000 1.030 15 S CA 3.523 61.730 58.200 0.011 0.000 0.999 15 S CB -0.195 63.023 63.200 0.029 0.000 0.844 15 S HN 0.479 8.665 8.310 -0.015 0.116 0.459 16 G N 0.961 109.746 108.800 -0.025 0.000 2.418 16 G HA2 -0.290 3.639 3.960 -0.051 0.000 0.217 16 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.217 16 G C 1.304 176.193 174.900 -0.018 0.000 1.158 16 G CA 1.840 46.922 45.100 -0.030 0.000 0.771 16 G HN 0.186 8.378 8.290 -0.050 0.068 0.545 17 Q N 2.180 121.972 119.800 -0.013 0.000 2.124 17 Q HA -0.394 3.941 4.340 -0.008 0.000 0.202 17 Q C 2.369 178.379 176.000 0.016 0.000 0.977 17 Q CA 3.267 59.069 55.803 -0.002 0.000 0.850 17 Q CB -0.115 28.622 28.738 -0.001 0.000 0.901 17 Q HN 0.284 8.364 8.270 -0.017 0.179 0.429 18 A N 0.657 123.492 122.820 0.023 0.000 1.865 18 A HA -0.343 4.000 4.320 0.038 0.000 0.217 18 A C 1.785 179.409 177.584 0.065 0.000 1.191 18 A CA 3.297 55.358 52.037 0.040 0.000 0.623 18 A CB -0.761 18.262 19.000 0.039 0.000 0.826 18 A HN 0.533 8.608 8.150 0.016 0.085 0.444 19 R N -1.859 118.683 120.500 0.070 0.000 2.073 19 R HA -0.409 4.043 4.340 0.187 0.000 0.234 19 R C 2.033 178.423 176.300 0.151 0.000 1.134 19 R CA 3.549 59.727 56.100 0.130 0.000 0.952 19 R CB -0.063 30.280 30.300 0.073 0.000 0.850 19 R HN -0.031 8.267 8.270 0.046 0.000 0.433 20 S N -0.094 115.630 115.700 0.041 0.000 2.365 20 S HA -0.280 4.173 4.470 -0.027 0.000 0.225 20 S C 2.293 176.944 174.600 0.084 0.000 1.039 20 S CA 4.026 62.239 58.200 0.023 0.000 1.033 20 S CB -0.396 62.797 63.200 -0.012 0.000 0.887 20 S HN -0.072 8.245 8.310 0.012 0.000 0.447 21 L N 0.003 121.267 121.223 0.069 0.000 2.046 21 L HA -0.390 3.979 4.340 0.048 0.000 0.208 21 L C 1.867 178.786 176.870 0.081 0.000 1.077 21 L CA 3.332 58.208 54.840 0.061 0.000 0.747 21 L CB -0.430 41.655 42.059 0.042 0.000 0.896 21 L HN 0.292 8.554 8.230 0.054 0.000 0.432 22 A N -0.369 122.518 122.820 0.111 0.000 1.865 22 A HA -0.377 3.970 4.320 0.045 0.000 0.217 22 A C 1.855 179.489 177.584 0.083 0.000 1.191 22 A CA 3.217 55.309 52.037 0.090 0.000 0.623 22 A CB -0.824 18.238 19.000 0.104 0.000 0.826 22 A HN 0.201 8.348 8.150 0.119 0.075 0.444 23 Y N -1.370 118.927 120.300 -0.006 0.000 2.165 23 Y HA -0.472 4.071 4.550 -0.012 0.000 0.286 23 Y C 2.194 178.080 175.900 -0.024 0.000 1.155 23 Y CA 3.625 61.718 58.100 -0.012 0.000 1.164 23 Y CB -0.637 37.818 38.460 -0.008 0.000 0.978 23 Y HN 0.290 8.870 8.280 0.500 0.000 0.513 24 A N -1.463 121.442 122.820 0.141 0.000 1.933 24 A HA -0.428 3.924 4.320 0.054 0.000 0.218 24 A C 1.765 179.355 177.584 0.010 0.000 1.175 24 A CA 2.894 54.966 52.037 0.058 0.000 0.628 24 A CB -1.221 17.805 19.000 0.044 0.000 0.814 24 A HN 0.079 8.255 8.150 0.169 0.075 0.444 25 A N -0.555 122.270 122.820 0.008 0.000 1.908 25 A HA -0.338 3.972 4.320 -0.017 0.000 0.218 25 A C 1.714 179.260 177.584 -0.063 0.000 1.181 25 A CA 2.922 54.948 52.037 -0.019 0.000 0.627 25 A CB -0.599 18.398 19.000 -0.005 0.000 0.818 25 A HN 0.159 8.130 8.150 0.033 0.199 0.445 26 L N -1.010 120.159 121.223 -0.090 0.000 2.046 26 L HA -0.362 3.863 4.340 -0.191 0.000 0.208 26 L C 1.465 178.223 176.870 -0.187 0.000 1.077 26 L CA 3.066 57.804 54.840 -0.170 0.000 0.747 26 L CB -0.534 41.401 42.059 -0.207 0.000 0.896 26 L HN -0.119 7.992 8.230 -0.069 0.077 0.432 27 K N -1.337 118.999 120.400 -0.106 0.000 2.063 27 K HA -0.479 3.782 4.320 -0.099 0.000 0.208 27 K C 2.326 178.856 176.600 -0.116 0.000 1.048 27 K CA 3.328 59.562 56.287 -0.089 0.000 0.928 27 K CB -0.324 32.158 32.500 -0.029 0.000 0.713 27 K HN -0.105 8.041 8.250 -0.062 0.067 0.442 28 Q N -2.272 117.463 119.800 -0.107 0.000 2.096 28 Q HA -0.302 3.973 4.340 -0.110 0.000 0.204 28 Q C 2.438 178.314 176.000 -0.207 0.000 0.982 28 Q CA 2.926 58.654 55.803 -0.125 0.000 0.850 28 Q CB -0.438 28.247 28.738 -0.090 0.000 0.901 28 Q HN -0.301 7.828 8.270 -0.084 0.091 0.422 29 A N 0.180 122.860 122.820 -0.234 0.000 1.902 29 A HA -0.331 3.722 4.320 -0.444 0.000 0.217 29 A C 2.437 179.813 177.584 -0.347 0.000 1.181 29 A CA 3.127 54.966 52.037 -0.331 0.000 0.623 29 A CB -0.708 18.126 19.000 -0.277 0.000 0.818 29 A HN -0.227 7.713 8.150 -0.191 0.095 0.443 30 K N -1.882 118.341 120.400 -0.294 0.000 2.147 30 K HA -0.283 3.962 4.320 -0.125 0.000 0.205 30 K C 1.661 178.178 176.600 -0.139 0.000 1.049 30 K CA 2.364 58.544 56.287 -0.178 0.000 0.936 30 K CB -0.105 32.318 32.500 -0.129 0.000 0.722 30 K HN -0.347 7.644 8.250 -0.297 0.081 0.446 31 Q N -4.345 115.356 119.800 -0.164 0.000 2.444 31 Q HA -0.022 4.259 4.340 -0.098 0.000 0.206 31 Q C 0.555 176.440 176.000 -0.192 0.000 0.948 31 Q CA -0.284 55.436 55.803 -0.138 0.000 0.946 31 Q CB 0.259 28.929 28.738 -0.113 0.000 1.027 31 Q HN -0.707 7.318 8.270 -0.182 0.135 0.513 32 G N -0.549 108.059 108.800 -0.320 0.000 2.136 32 G HA2 -0.265 3.520 3.960 -0.292 0.000 0.242 32 G HA3 -0.265 3.503 3.960 -0.701 -0.228 0.242 32 G C -0.356 174.182 174.900 -0.603 0.000 0.989 32 G CA 0.042 44.849 45.100 -0.488 0.000 0.682 32 G HN -0.115 7.744 8.290 -0.334 0.231 0.522 33 D N 1.724 121.829 120.400 -0.490 0.000 2.518 33 D HA 0.329 4.828 4.640 -0.236 0.000 0.230 33 D C -0.259 175.864 176.300 -0.295 0.000 1.138 33 D CA -2.089 51.724 54.000 -0.311 0.000 0.964 33 D CB -1.371 39.331 40.800 -0.164 0.000 1.011 33 D HN -0.083 7.999 8.370 -0.421 0.035 0.517 34 F N 2.247 122.192 119.950 -0.007 0.000 2.234 34 F HA -0.436 4.085 4.527 -0.011 0.000 0.299 34 F C 1.729 177.525 175.800 -0.005 0.000 1.087 34 F CA 3.531 61.528 58.000 -0.005 0.000 1.340 34 F CB -0.451 38.551 39.000 0.004 0.000 1.031 34 F HN -0.605 7.441 8.300 -0.423 0.000 0.500 35 A N -0.090 122.822 122.820 0.154 0.000 1.877 35 A HA -0.380 4.000 4.320 0.100 0.000 0.216 35 A C 1.669 179.283 177.584 0.051 0.000 1.186 35 A CA 3.242 55.334 52.037 0.090 0.000 0.620 35 A CB -1.113 17.924 19.000 0.062 0.000 0.822 35 A HN 0.226 8.438 8.150 0.134 0.019 0.443 36 A N -1.802 121.030 122.820 0.019 0.000 1.930 36 A HA -0.235 4.090 4.320 0.009 0.000 0.217 36 A C 1.874 179.463 177.584 0.008 0.000 1.175 36 A CA 2.224 54.263 52.037 0.003 0.000 0.627 36 A CB -1.038 17.950 19.000 -0.021 0.000 0.815 36 A HN 0.007 8.160 8.150 0.005 0.000 0.443 37 A N -0.865 121.961 122.820 0.010 0.000 1.858 37 A HA -0.402 3.916 4.320 -0.004 0.000 0.216 37 A C 1.957 179.565 177.584 0.040 0.000 1.190 37 A CA 3.187 55.235 52.037 0.019 0.000 0.617 37 A CB -0.831 18.192 19.000 0.038 0.000 0.827 37 A HN -0.243 7.821 8.150 0.006 0.090 0.443 38 K N -1.284 119.155 120.400 0.065 0.000 2.032 38 K HA -0.384 3.966 4.320 0.050 0.000 0.209 38 K C 2.174 178.795 176.600 0.035 0.000 1.048 38 K CA 3.284 59.603 56.287 0.053 0.000 0.927 38 K CB -0.042 32.494 32.500 0.060 0.000 0.712 38 K HN -0.020 8.283 8.250 0.089 0.000 0.441 39 A N -0.631 122.207 122.820 0.031 0.000 1.902 39 A HA -0.255 4.078 4.320 0.022 0.000 0.217 39 A C 2.508 180.103 177.584 0.019 0.000 1.181 39 A CA 3.224 55.274 52.037 0.022 0.000 0.623 39 A CB -0.707 18.304 19.000 0.018 0.000 0.818 39 A HN -0.186 7.985 8.150 0.035 0.000 0.443 40 M N -1.708 117.903 119.600 0.018 0.000 2.132 40 M HA -0.325 4.165 4.480 0.017 0.000 0.263 40 M C 2.541 178.854 176.300 0.021 0.000 1.065 40 M CA 2.640 57.950 55.300 0.017 0.000 1.122 40 M CB -0.737 31.870 32.600 0.013 0.000 1.365 40 M HN 0.019 8.320 8.290 0.018 0.000 0.411 41 M N -0.501 119.113 119.600 0.022 0.000 2.117 41 M HA -0.471 4.023 4.480 0.023 0.000 0.262 41 M C 2.217 178.531 176.300 0.024 0.000 1.065 41 M CA 4.809 60.122 55.300 0.023 0.000 1.114 41 M CB -0.685 31.930 32.600 0.024 0.000 1.361 41 M HN 0.473 8.776 8.290 0.023 0.000 0.408 42 D N -0.409 120.005 120.400 0.023 0.000 2.097 42 D HA -0.286 4.367 4.640 0.021 0.000 0.195 42 D C 2.444 178.756 176.300 0.021 0.000 0.989 42 D CA 3.749 57.762 54.000 0.021 0.000 0.827 42 D CB -0.114 40.698 40.800 0.019 0.000 0.966 42 D HN -0.103 8.281 8.370 0.023 0.000 0.456 43 Q N -0.798 119.014 119.800 0.020 0.000 2.119 43 Q HA -0.326 4.025 4.340 0.018 0.000 0.201 43 Q C 2.592 178.606 176.000 0.023 0.000 0.972 43 Q CA 2.968 58.783 55.803 0.020 0.000 0.847 43 Q CB 0.080 28.828 28.738 0.018 0.000 0.903 43 Q HN -0.414 7.868 8.270 0.020 0.000 0.433 44 S N 0.316 116.031 115.700 0.026 0.000 2.359 44 S HA -0.478 4.012 4.470 0.032 0.000 0.224 44 S C 1.560 176.179 174.600 0.033 0.000 1.035 44 S CA 4.054 62.273 58.200 0.032 0.000 1.018 44 S CB -0.150 63.072 63.200 0.036 0.000 0.876 44 S HN 0.139 8.389 8.310 0.025 0.075 0.448 45 R N 0.863 121.382 120.500 0.031 0.000 2.081 45 R HA -0.315 4.047 4.340 0.037 0.000 0.235 45 R C 2.265 178.586 176.300 0.035 0.000 1.131 45 R CA 3.278 59.398 56.100 0.033 0.000 0.960 45 R CB -0.174 30.144 30.300 0.029 0.000 0.856 45 R HN -0.183 8.104 8.270 0.028 0.000 0.436 46 M N -1.067 118.550 119.600 0.028 0.000 2.117 46 M HA -0.401 4.095 4.480 0.026 0.000 0.262 46 M C 1.868 178.186 176.300 0.029 0.000 1.065 46 M CA 3.807 59.122 55.300 0.026 0.000 1.114 46 M CB -0.035 32.577 32.600 0.020 0.000 1.361 46 M HN -0.394 7.837 8.290 0.026 0.074 0.408 47 A N -0.454 122.384 122.820 0.029 0.000 1.902 47 A HA -0.290 4.045 4.320 0.026 0.000 0.217 47 A C 2.039 179.647 177.584 0.040 0.000 1.181 47 A CA 3.126 55.181 52.037 0.030 0.000 0.623 47 A CB -0.687 18.329 19.000 0.027 0.000 0.818 47 A HN -0.144 8.015 8.150 0.028 0.008 0.443 48 L N -2.587 118.663 121.223 0.046 0.000 2.056 48 L HA -0.499 3.874 4.340 0.054 0.000 0.207 48 L C 1.982 178.907 176.870 0.091 0.000 1.078 48 L CA 3.264 58.140 54.840 0.060 0.000 0.749 48 L CB -0.568 41.523 42.059 0.053 0.000 0.901 48 L HN -0.223 7.953 8.230 0.042 0.079 0.433 49 N N -0.582 118.164 118.700 0.077 0.000 2.120 49 N HA -0.388 4.423 4.740 0.119 0.000 0.188 49 N C 1.923 177.471 175.510 0.064 0.000 1.024 49 N CA 3.725 56.823 53.050 0.079 0.000 0.852 49 N CB -0.105 38.407 38.487 0.043 0.000 1.003 49 N HN 0.366 8.673 8.380 0.059 0.109 0.424 50 E N 0.298 120.526 120.200 0.047 0.000 2.072 50 E HA -0.284 4.079 4.350 0.022 0.000 0.191 50 E C 1.861 178.493 176.600 0.052 0.000 0.985 50 E CA 3.127 59.548 56.400 0.035 0.000 0.801 50 E CB 0.041 29.757 29.700 0.026 0.000 0.750 50 E HN -0.212 8.174 8.360 0.043 0.000 0.452 51 A N -0.868 121.992 122.820 0.068 0.000 1.877 51 A HA -0.272 4.084 4.320 0.059 0.000 0.216 51 A C 2.079 179.742 177.584 0.130 0.000 1.186 51 A CA 3.187 55.270 52.037 0.076 0.000 0.620 51 A CB -1.064 17.972 19.000 0.061 0.000 0.822 51 A HN -0.291 7.818 8.150 0.065 0.080 0.443 52 H N 0.385 119.464 119.070 0.015 0.000 2.387 52 H HA -0.226 4.339 4.556 0.015 0.000 0.299 52 H C 2.371 177.706 175.328 0.012 0.000 1.090 52 H CA 1.927 57.984 56.048 0.014 0.000 1.332 52 H CB -0.143 29.626 29.762 0.013 0.000 1.386 52 H HN 0.376 8.661 8.280 0.206 0.119 0.516 53 L N -1.942 119.304 121.223 0.037 0.000 2.046 53 L HA -0.351 3.888 4.340 -0.168 0.000 0.208 53 L C 2.588 179.464 176.870 0.011 0.000 1.077 53 L CA 3.194 58.001 54.840 -0.055 0.000 0.747 53 L CB -0.242 41.792 42.059 -0.042 0.000 0.896 53 L HN 0.044 8.306 8.230 0.069 0.009 0.432 54 V N -0.854 119.088 119.914 0.046 0.000 2.343 54 V HA -0.549 3.589 4.120 0.029 0.000 0.247 54 V C 1.974 178.107 176.094 0.064 0.000 1.051 54 V CA 4.126 66.453 62.300 0.045 0.000 1.036 54 V CB -0.457 31.392 31.823 0.044 0.000 0.654 54 V HN -0.440 7.784 8.190 0.057 0.000 0.451 55 Q N -0.433 119.430 119.800 0.106 0.000 2.084 55 Q HA -0.362 4.026 4.340 0.081 0.000 0.202 55 Q C 2.010 178.079 176.000 0.115 0.000 0.978 55 Q CA 3.804 59.675 55.803 0.114 0.000 0.844 55 Q CB -0.242 28.576 28.738 0.133 0.000 0.898 55 Q HN 0.015 8.363 8.270 0.130 0.000 0.426 56 T N 2.689 117.324 114.554 0.134 0.000 2.684 56 T HA -0.478 3.940 4.350 0.113 0.000 0.267 56 T C 2.069 176.792 174.700 0.038 0.000 1.036 56 T CA 5.164 67.309 62.100 0.076 0.000 1.148 56 T CB -0.709 68.141 68.868 -0.030 0.000 0.863 56 T HN 0.236 8.578 8.240 0.170 0.000 0.436 57 K N 1.838 122.253 120.400 0.025 0.000 2.057 57 K HA -0.318 4.008 4.320 0.010 0.000 0.207 57 K C 2.287 178.902 176.600 0.025 0.000 1.049 57 K CA 3.643 59.940 56.287 0.018 0.000 0.931 57 K CB -0.274 32.234 32.500 0.014 0.000 0.714 57 K HN -0.600 7.666 8.250 0.025 0.000 0.440 58 L N -0.394 120.850 121.223 0.035 0.000 1.961 58 L HA -0.422 3.935 4.340 0.029 0.000 0.210 58 L C 2.099 178.990 176.870 0.034 0.000 1.072 58 L CA 3.462 58.323 54.840 0.035 0.000 0.749 58 L CB -0.225 41.860 42.059 0.043 0.000 0.889 58 L HN -0.386 7.773 8.230 0.043 0.096 0.432 59 I N -2.610 117.986 120.570 0.043 0.000 2.248 59 I HA -0.604 3.587 4.170 0.035 0.000 0.248 59 I C 1.676 177.812 176.117 0.030 0.000 1.107 59 I CA 4.094 65.417 61.300 0.039 0.000 1.373 59 I CB -0.215 37.816 38.000 0.051 0.000 1.055 59 I HN 0.313 8.450 8.210 0.054 0.105 0.418 60 E N -2.923 117.293 120.200 0.028 0.000 2.051 60 E HA -0.157 4.204 4.350 0.019 0.000 0.189 60 E C 2.015 178.624 176.600 0.015 0.000 0.979 60 E CA 1.880 58.291 56.400 0.019 0.000 0.803 60 E CB 0.648 30.357 29.700 0.014 0.000 0.761 60 E HN 0.149 8.406 8.360 0.031 0.121 0.451 61 G N -2.848 105.961 108.800 0.015 0.000 3.088 61 G HA2 0.129 4.096 3.960 0.011 0.000 0.217 61 G HA3 0.129 4.096 3.960 0.011 0.000 0.217 61 G C -0.692 174.217 174.900 0.014 0.000 1.159 61 G CA -0.500 44.607 45.100 0.013 0.000 0.760 61 G HN 0.085 8.263 8.290 0.017 0.123 0.550 62 D N 1.661 122.072 120.400 0.018 0.000 2.074 62 D HA -0.267 4.384 4.640 0.018 0.000 0.221 62 D C -0.142 176.167 176.300 0.015 0.000 0.972 62 D CA 1.659 55.669 54.000 0.018 0.000 0.901 62 D CB 0.511 41.325 40.800 0.023 0.000 1.047 62 D HN -0.016 8.234 8.370 0.020 0.132 0.453 63 A N -0.669 122.160 122.820 0.015 0.000 2.538 63 A HA -0.183 4.145 4.320 0.013 0.000 0.280 63 A C 1.049 178.639 177.584 0.011 0.000 0.987 63 A CA 1.018 53.062 52.037 0.013 0.000 0.992 63 A CB -0.305 18.703 19.000 0.012 0.000 0.841 63 A HN 0.045 8.206 8.150 0.017 0.000 0.478 64 G N 2.822 111.628 108.800 0.010 0.000 2.459 64 G HA2 -0.231 3.733 3.960 0.007 0.000 0.217 64 G HA3 -0.231 3.734 3.960 0.008 0.000 0.217 64 G C 0.085 174.990 174.900 0.007 0.000 1.183 64 G CA 0.977 46.081 45.100 0.008 0.000 0.776 64 G HN 0.331 8.627 8.290 0.010 0.000 0.552 65 E N 0.481 120.685 120.200 0.007 0.000 2.231 65 E HA 0.098 4.451 4.350 0.006 0.000 0.277 65 E C 0.352 176.956 176.600 0.007 0.000 0.999 65 E CA -0.915 55.489 56.400 0.006 0.000 0.827 65 E CB 0.835 30.539 29.700 0.005 0.000 1.101 65 E HN -0.517 7.848 8.360 0.007 0.000 0.393 66 G N 3.829 112.632 108.800 0.006 0.000 2.990 66 G HA2 -0.564 3.399 3.960 0.006 0.000 0.359 66 G HA3 -0.564 3.399 3.960 0.006 0.000 0.359 66 G C -0.440 174.464 174.900 0.007 0.000 0.951 66 G CA 0.425 45.529 45.100 0.006 0.000 0.794 66 G HN 0.292 8.585 8.290 0.005 0.000 0.982 67 K N 0.653 121.058 120.400 0.007 0.000 2.563 67 K HA -0.247 4.078 4.320 0.008 0.000 0.266 67 K C 0.378 176.984 176.600 0.010 0.000 1.009 67 K CA 1.221 57.513 56.287 0.008 0.000 1.093 67 K CB 0.264 32.769 32.500 0.008 0.000 0.781 67 K HN -0.096 8.158 8.250 0.006 0.000 0.466 68 M N -0.277 119.329 119.600 0.011 0.000 2.514 68 M HA 0.054 4.542 4.480 0.013 0.000 0.258 68 M C 0.192 176.501 176.300 0.015 0.000 1.159 68 M CA 0.439 55.747 55.300 0.013 0.000 1.116 68 M CB 0.449 33.056 32.600 0.013 0.000 1.333 68 M HN -0.033 8.263 8.290 0.010 0.000 0.487 69 K N 0.195 120.603 120.400 0.013 0.000 2.610 69 K HA -0.304 4.024 4.320 0.013 0.000 0.139 69 K C -0.221 176.389 176.600 0.016 0.000 0.668 69 K CA 2.562 58.858 56.287 0.013 0.000 0.842 69 K CB -0.366 32.141 32.500 0.011 0.000 0.257 69 K HN -0.254 8.003 8.250 0.011 0.000 1.066 70 V N -9.971 109.953 119.914 0.017 0.000 3.130 70 V HA 0.206 4.340 4.120 0.023 0.000 0.308 70 V C -2.056 174.050 176.094 0.021 0.000 1.413 70 V CA -1.292 61.021 62.300 0.020 0.000 1.053 70 V CB 2.524 34.360 31.823 0.020 0.000 1.075 70 V HN -0.382 7.817 8.190 0.015 0.000 0.465 71 S N -1.004 114.711 115.700 0.026 0.000 2.632 71 S HA 0.232 4.714 4.470 0.020 0.000 0.289 71 S C -0.395 174.224 174.600 0.032 0.000 1.115 71 S CA -1.265 56.950 58.200 0.025 0.000 0.889 71 S CB 2.939 66.154 63.200 0.024 0.000 1.116 71 S HN -0.164 8.164 8.310 0.030 0.000 0.486 72 L N 1.866 123.106 121.223 0.028 0.000 2.021 72 L HA -0.298 4.063 4.340 0.035 0.000 0.215 72 L C 0.931 177.834 176.870 0.055 0.000 1.074 72 L CA 3.868 58.728 54.840 0.033 0.000 0.760 72 L CB -0.274 41.797 42.059 0.018 0.000 0.889 72 L HN 0.540 8.783 8.230 0.021 0.000 0.433 73 V N -2.412 117.530 119.914 0.047 0.000 2.295 73 V HA -0.481 3.678 4.120 0.064 0.000 0.246 73 V C 2.031 178.186 176.094 0.102 0.000 1.049 73 V CA 3.928 66.268 62.300 0.066 0.000 1.024 73 V CB -0.362 31.486 31.823 0.042 0.000 0.648 73 V HN -0.505 7.708 8.190 0.032 -0.003 0.447 74 L N -1.595 119.671 121.223 0.072 0.000 2.083 74 L HA -0.507 3.876 4.340 0.073 0.000 0.209 74 L C 2.296 179.205 176.870 0.066 0.000 1.083 74 L CA 3.198 58.077 54.840 0.066 0.000 0.752 74 L CB -0.820 41.266 42.059 0.046 0.000 0.899 74 L HN -0.564 7.626 8.230 0.055 0.073 0.433 75 V N 0.381 120.332 119.914 0.063 0.000 2.287 75 V HA -0.516 3.614 4.120 0.016 0.000 0.248 75 V C 2.265 178.388 176.094 0.049 0.000 1.053 75 V CA 3.347 65.672 62.300 0.042 0.000 1.027 75 V CB -1.216 30.631 31.823 0.039 0.000 0.646 75 V HN 0.373 8.600 8.190 0.061 0.000 0.447 76 H N 0.628 119.707 119.070 0.014 0.000 2.319 76 H HA -0.433 4.108 4.556 -0.024 0.000 0.299 76 H C 1.702 177.088 175.328 0.098 0.000 1.092 76 H CA 4.273 60.341 56.048 0.034 0.000 1.302 76 H CB 0.422 30.229 29.762 0.075 0.000 1.373 76 H HN -0.592 7.812 8.280 0.206 0.000 0.497 77 A N -1.640 121.262 122.820 0.137 0.000 1.902 77 A HA -0.386 4.034 4.320 0.166 0.000 0.217 77 A C 1.955 179.552 177.584 0.023 0.000 1.181 77 A CA 3.159 55.260 52.037 0.107 0.000 0.623 77 A CB -0.818 18.245 19.000 0.105 0.000 0.818 77 A HN -0.400 7.792 8.150 0.190 0.072 0.443 78 Q N -0.144 119.650 119.800 -0.011 0.000 2.084 78 Q HA -0.261 4.247 4.340 -0.046 -0.196 0.202 78 Q C 2.445 178.384 176.000 -0.101 0.000 0.978 78 Q CA 2.829 58.603 55.803 -0.048 0.000 0.844 78 Q CB 0.170 28.886 28.738 -0.037 0.000 0.898 78 Q HN 0.238 8.332 8.270 0.013 0.184 0.426 79 L N -0.005 121.114 121.223 -0.174 0.000 2.012 79 L HA -0.418 3.805 4.340 -0.195 0.000 0.210 79 L C 1.922 178.599 176.870 -0.323 0.000 1.073 79 L CA 3.451 58.121 54.840 -0.283 0.000 0.748 79 L CB -0.490 41.308 42.059 -0.435 0.000 0.891 79 L HN 0.291 8.351 8.230 -0.155 0.076 0.431 80 H N -0.758 118.199 119.070 -0.188 0.000 2.326 80 H HA -0.142 4.338 4.556 -0.128 0.000 0.301 80 H C 2.914 178.189 175.328 -0.087 0.000 1.081 80 H CA 3.896 59.859 56.048 -0.142 0.000 1.334 80 H CB 0.139 29.808 29.762 -0.155 0.000 1.385 80 H HN -0.577 7.487 8.280 -0.360 0.000 0.504 81 L N -0.427 120.815 121.223 0.032 0.000 2.017 81 L HA -0.440 3.907 4.340 0.012 0.000 0.208 81 L C 2.353 179.193 176.870 -0.051 0.000 1.073 81 L CA 3.576 58.409 54.840 -0.012 0.000 0.745 81 L CB -0.332 41.703 42.059 -0.041 0.000 0.894 81 L HN 0.284 8.534 8.230 0.035 0.000 0.432 82 M N -1.757 117.797 119.600 -0.077 0.000 2.117 82 M HA -0.304 4.120 4.480 -0.094 0.000 0.262 82 M C 2.470 178.739 176.300 -0.051 0.000 1.065 82 M CA 2.947 58.199 55.300 -0.080 0.000 1.114 82 M CB -1.185 31.363 32.600 -0.085 0.000 1.361 82 M HN 0.901 9.019 8.290 -0.084 0.122 0.408 83 T N -0.178 114.346 114.554 -0.050 0.000 2.708 83 T HA -0.349 3.987 4.350 -0.023 0.000 0.266 83 T C 2.334 177.042 174.700 0.013 0.000 1.037 83 T CA 4.000 66.086 62.100 -0.024 0.000 1.146 83 T CB -1.088 67.757 68.868 -0.039 0.000 0.865 83 T HN -0.033 8.163 8.240 -0.074 0.000 0.435 84 S N 3.416 119.129 115.700 0.022 0.000 2.356 84 S HA -0.293 4.217 4.470 0.067 0.000 0.223 84 S C 1.823 176.444 174.600 0.034 0.000 1.032 84 S CA 4.453 62.679 58.200 0.044 0.000 1.005 84 S CB -0.310 62.917 63.200 0.044 0.000 0.867 84 S HN 0.117 8.436 8.310 0.015 0.000 0.449 85 M N 2.433 122.038 119.600 0.008 0.000 2.080 85 M HA -0.364 4.126 4.480 0.016 0.000 0.260 85 M C 1.512 177.816 176.300 0.007 0.000 1.068 85 M CA 3.811 59.113 55.300 0.003 0.000 1.109 85 M CB 0.083 32.666 32.600 -0.028 0.000 1.342 85 M HN 0.146 8.323 8.290 -0.007 0.109 0.405 86 L N -1.198 120.025 121.223 0.000 0.000 2.017 86 L HA -0.374 3.966 4.340 -0.000 0.000 0.208 86 L C 1.361 178.240 176.870 0.015 0.000 1.073 86 L CA 3.327 58.169 54.840 0.003 0.000 0.745 86 L CB -0.544 41.513 42.059 -0.003 0.000 0.894 86 L HN -0.147 8.078 8.230 -0.008 0.000 0.432 87 A N -0.910 121.930 122.820 0.033 0.000 1.883 87 A HA -0.449 3.896 4.320 0.041 0.000 0.217 87 A C 1.703 179.303 177.584 0.028 0.000 1.186 87 A CA 3.632 55.701 52.037 0.053 0.000 0.624 87 A CB -0.898 18.177 19.000 0.126 0.000 0.822 87 A HN 0.346 8.517 8.150 0.034 0.000 0.444 88 R N -1.684 118.839 120.500 0.038 0.000 2.081 88 R HA -0.381 3.971 4.340 0.021 0.000 0.235 88 R C 2.334 178.639 176.300 0.009 0.000 1.131 88 R CA 3.214 59.330 56.100 0.026 0.000 0.960 88 R CB -0.263 30.059 30.300 0.037 0.000 0.856 88 R HN 0.245 8.437 8.270 0.048 0.107 0.436 89 E N -0.742 119.464 120.200 0.010 0.000 2.051 89 E HA -0.284 4.072 4.350 0.010 0.000 0.192 89 E C 2.700 179.300 176.600 0.000 0.000 0.991 89 E CA 3.113 59.517 56.400 0.007 0.000 0.799 89 E CB -0.140 29.564 29.700 0.007 0.000 0.748 89 E HN -0.050 8.319 8.360 0.014 0.000 0.449 90 L N -0.838 120.383 121.223 -0.005 0.000 2.056 90 L HA -0.332 4.005 4.340 -0.005 0.000 0.207 90 L C 2.240 179.096 176.870 -0.023 0.000 1.078 90 L CA 3.153 57.986 54.840 -0.011 0.000 0.749 90 L CB -0.158 41.894 42.059 -0.011 0.000 0.901 90 L HN 0.120 8.349 8.230 -0.001 0.000 0.433 91 I N -0.460 120.082 120.570 -0.047 0.000 2.264 91 I HA -0.594 3.518 4.170 -0.096 0.000 0.248 91 I C 1.808 177.909 176.117 -0.027 0.000 1.111 91 I CA 4.428 65.681 61.300 -0.079 0.000 1.382 91 I CB -0.446 37.469 38.000 -0.143 0.000 1.060 91 I HN 0.559 8.636 8.210 -0.042 0.108 0.418 92 T N 3.009 117.558 114.554 -0.009 0.000 2.684 92 T HA -0.314 4.046 4.350 0.016 0.000 0.267 92 T C 2.174 176.889 174.700 0.025 0.000 1.036 92 T CA 4.569 66.676 62.100 0.012 0.000 1.148 92 T CB -0.586 68.290 68.868 0.012 0.000 0.863 92 T HN 0.092 8.232 8.240 -0.011 0.094 0.436 93 E N 1.436 121.646 120.200 0.017 0.000 2.077 93 E HA -0.270 4.090 4.350 0.017 0.000 0.193 93 E C 2.461 179.086 176.600 0.041 0.000 0.989 93 E CA 2.875 59.287 56.400 0.019 0.000 0.800 93 E CB -0.515 29.189 29.700 0.007 0.000 0.746 93 E HN -0.599 7.687 8.360 0.007 0.078 0.452 94 L N -0.648 120.605 121.223 0.051 0.000 2.046 94 L HA -0.336 4.045 4.340 0.067 0.000 0.208 94 L C 2.751 179.797 176.870 0.292 0.000 1.077 94 L CA 3.114 58.023 54.840 0.114 0.000 0.747 94 L CB -0.153 41.964 42.059 0.096 0.000 0.896 94 L HN 0.121 8.295 8.230 0.025 0.071 0.432 95 I N 0.008 120.699 120.570 0.201 0.000 2.226 95 I HA -0.529 3.809 4.170 0.280 0.000 0.245 95 I C 2.206 178.469 176.117 0.244 0.000 1.100 95 I CA 4.146 65.583 61.300 0.229 0.000 1.374 95 I CB -0.102 37.954 38.000 0.094 0.000 1.057 95 I HN 0.421 8.691 8.210 0.100 0.000 0.413 96 E N 0.629 120.905 120.200 0.126 0.000 2.118 96 E HA -0.329 4.041 4.350 0.033 0.000 0.195 96 E C 2.428 179.057 176.600 0.048 0.000 0.992 96 E CA 3.146 59.580 56.400 0.057 0.000 0.804 96 E CB -0.169 29.543 29.700 0.018 0.000 0.741 96 E HN -0.370 8.048 8.360 0.097 0.000 0.458 97 L N -1.988 119.264 121.223 0.048 0.000 2.046 97 L HA -0.443 3.873 4.340 -0.040 0.000 0.208 97 L C 2.302 179.143 176.870 -0.048 0.000 1.077 97 L CA 3.249 58.067 54.840 -0.038 0.000 0.747 97 L CB -0.284 41.709 42.059 -0.110 0.000 0.896 97 L HN -0.386 7.794 8.230 0.072 0.094 0.432 98 H N -1.581 117.538 119.070 0.082 0.000 2.387 98 H HA -0.409 4.213 4.556 0.110 0.000 0.299 98 H C 2.359 177.825 175.328 0.230 0.000 1.099 98 H CA 4.638 60.779 56.048 0.155 0.000 1.315 98 H CB -0.361 29.517 29.762 0.193 0.000 1.380 98 H HN -0.379 7.963 8.280 0.246 0.086 0.513 99 E N -0.094 120.255 120.200 0.248 0.000 2.077 99 E HA -0.378 3.731 4.350 -0.402 0.000 0.193 99 E C 1.558 178.086 176.600 -0.118 0.000 0.989 99 E CA 2.513 58.798 56.400 -0.193 0.000 0.800 99 E CB -0.050 29.366 29.700 -0.474 0.000 0.746 99 E HN -0.478 7.933 8.360 0.247 0.097 0.452 100 K N -2.315 118.051 120.400 -0.057 0.000 2.097 100 K HA -0.264 4.014 4.320 -0.070 0.000 0.205 100 K C 2.580 179.170 176.600 -0.018 0.000 1.050 100 K CA 2.390 58.647 56.287 -0.049 0.000 0.938 100 K CB -0.097 32.376 32.500 -0.045 0.000 0.718 100 K HN -0.507 7.642 8.250 -0.032 0.082 0.442 101 L N -3.664 117.563 121.223 0.007 0.000 2.046 101 L HA -0.273 4.065 4.340 -0.003 0.000 0.208 101 L C 1.217 178.119 176.870 0.053 0.000 1.077 101 L CA 2.435 57.286 54.840 0.018 0.000 0.747 101 L CB 0.344 42.408 42.059 0.008 0.000 0.896 101 L HN -0.171 7.966 8.230 0.012 0.100 0.432 102 K N -8.186 112.280 120.400 0.110 0.000 8.069 102 K HA -0.121 4.253 4.320 0.089 0.000 0.190 102 K C -1.469 175.305 176.600 0.290 0.000 1.602 102 K CA 0.094 56.461 56.287 0.133 0.000 0.929 102 K CB -0.149 32.405 32.500 0.089 0.000 0.371 102 K HN -0.418 7.921 8.250 0.147 0.000 0.418 103 A N 0.000 122.953 122.820 0.221 0.000 2.254 103 A HA 0.000 4.382 4.320 0.103 0.000 0.244 103 A CA 0.000 52.147 52.037 0.183 0.000 0.836 103 A CB 0.000 19.069 19.000 0.114 0.000 0.831 103 A HN 0.000 8.238 8.150 0.146 0.000 0.486