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 1cfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQKKIEEIA AKYKHSVVKK ccYDGASVNN DETcEQRAAR ISLGPRcIKA DATA SEQUENCE FTEccVVASQ LRANISHKDM C 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 M HA 0.000 4.477 4.480 -0.004 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.000 1 M CB 0.000 32.597 32.600 -0.005 0.000 0.000 2 L N 0.080 121.302 121.223 -0.001 0.000 2.616 2 L HA 0.213 4.553 4.340 0.001 0.000 0.229 2 L C 0.166 177.038 176.870 0.003 0.000 1.110 2 L CA 0.486 55.327 54.840 0.001 0.000 0.884 2 L CB 0.481 42.540 42.059 0.001 0.000 1.115 2 L HN -0.342 7.887 8.230 -0.002 0.000 0.481 3 Q N -1.484 118.317 119.800 0.002 0.000 2.781 3 Q HA 0.090 4.434 4.340 0.007 0.000 0.364 3 Q C -1.684 174.318 176.000 0.003 0.000 0.717 3 Q CA -1.001 54.806 55.803 0.005 0.000 0.884 3 Q CB 1.237 29.979 28.738 0.006 0.000 1.208 3 Q HN -0.448 7.773 8.270 0.000 0.050 0.502 4 K N -1.252 119.151 120.400 0.005 0.000 2.419 4 K HA 0.251 4.569 4.320 -0.003 0.000 0.246 4 K C -1.164 175.430 176.600 -0.011 0.000 1.037 4 K CA -0.528 55.758 56.287 -0.001 0.000 0.982 4 K CB 1.253 33.758 32.500 0.007 0.000 1.283 4 K HN 0.124 8.380 8.250 0.009 0.000 0.500 5 K N -2.315 118.070 120.400 -0.026 0.000 3.124 5 K HA 0.168 4.474 4.320 -0.022 0.000 0.255 5 K C 1.238 177.801 176.600 -0.063 0.000 1.513 5 K CA -0.002 56.265 56.287 -0.034 0.000 1.066 5 K CB 1.080 33.560 32.500 -0.033 0.000 2.122 5 K HN -0.180 8.051 8.250 -0.032 0.000 0.398 6 I N 1.244 121.758 120.570 -0.092 0.000 2.567 6 I HA -0.292 3.791 4.170 -0.143 0.000 0.257 6 I C 1.882 177.853 176.117 -0.244 0.000 1.184 6 I CA 2.045 63.248 61.300 -0.161 0.000 1.451 6 I CB -1.071 36.825 38.000 -0.174 0.000 1.089 6 I HN 0.030 8.193 8.210 -0.079 0.000 0.441 7 E N 0.216 120.309 120.200 -0.177 0.000 2.026 7 E HA -0.529 3.640 4.350 -0.300 0.000 0.206 7 E C 1.997 178.485 176.600 -0.186 0.000 1.028 7 E CA 4.345 60.637 56.400 -0.181 0.000 0.845 7 E CB -0.252 29.441 29.700 -0.012 0.000 0.772 7 E HN 0.505 8.756 8.360 -0.114 0.041 0.462 8 E N -1.954 118.219 120.200 -0.046 0.000 2.150 8 E HA -0.252 4.200 4.350 0.115 -0.032 0.193 8 E C 2.200 178.784 176.600 -0.026 0.000 0.985 8 E CA 2.272 58.686 56.400 0.024 0.000 0.814 8 E CB -0.640 29.084 29.700 0.040 0.000 0.752 8 E HN -0.408 7.935 8.360 -0.029 0.000 0.466 9 I N -1.424 119.091 120.570 -0.091 0.000 2.381 9 I HA -0.398 3.802 4.170 0.050 0.000 0.255 9 I C 1.797 177.799 176.117 -0.192 0.000 1.140 9 I CA 2.455 63.715 61.300 -0.066 0.000 1.404 9 I CB -1.399 36.535 38.000 -0.111 0.000 1.075 9 I HN -0.441 7.612 8.210 -0.105 0.094 0.433 10 A N -1.764 120.778 122.820 -0.463 0.000 1.984 10 A HA -0.069 3.654 4.320 -0.995 0.000 0.214 10 A C 1.283 178.911 177.584 0.074 0.000 1.173 10 A CA 1.953 53.585 52.037 -0.676 0.000 0.673 10 A CB -0.112 17.944 19.000 -1.572 0.000 0.830 10 A HN -0.423 7.290 8.150 -0.465 0.159 0.453 11 A N -1.618 121.324 122.820 0.204 0.000 2.084 11 A HA -0.349 4.315 4.320 0.573 0.000 0.221 11 A C 1.719 179.464 177.584 0.268 0.000 1.161 11 A CA 2.713 54.986 52.037 0.394 0.000 0.653 11 A CB -0.732 18.423 19.000 0.258 0.000 0.802 11 A HN -0.227 7.795 8.150 -0.017 0.118 0.457 12 K N -4.178 116.374 120.400 0.254 0.000 2.284 12 K HA -0.044 4.367 4.320 0.151 0.000 0.198 12 K C 0.149 176.936 176.600 0.311 0.000 1.048 12 K CA 0.054 56.478 56.287 0.227 0.000 0.987 12 K CB 0.450 33.060 32.500 0.184 0.000 0.800 12 K HN -0.279 8.059 8.250 0.228 0.049 0.486 13 Y N 0.645 121.008 120.300 0.105 0.000 2.854 13 Y HA -0.343 4.256 4.550 0.082 0.000 0.372 13 Y C -0.455 175.532 175.900 0.145 0.000 1.330 13 Y CA 0.161 58.327 58.100 0.110 0.000 1.765 13 Y CB -1.751 36.779 38.460 0.117 0.000 1.277 13 Y HN -0.647 7.915 8.280 0.676 0.124 0.498 14 K N 3.115 123.629 120.400 0.191 0.000 2.403 14 K HA -0.406 4.062 4.320 0.247 0.000 0.244 14 K C 0.706 177.512 176.600 0.343 0.000 1.095 14 K CA 0.894 57.327 56.287 0.244 0.000 1.146 14 K CB -0.825 31.769 32.500 0.157 0.000 0.784 14 K HN -0.066 8.239 8.250 0.091 0.000 0.504 15 H N -0.926 118.199 119.070 0.092 0.000 2.472 15 H HA -0.409 4.203 4.556 0.093 0.000 0.296 15 H C 1.308 176.669 175.328 0.054 0.000 1.120 15 H CA 1.632 57.725 56.048 0.074 0.000 1.250 15 H CB -0.098 29.693 29.762 0.047 0.000 1.366 15 H HN 0.460 9.018 8.280 0.463 0.000 0.524 16 S N -1.219 114.353 115.700 -0.213 0.000 2.456 16 S HA -0.283 3.927 4.470 -0.434 0.000 0.232 16 S C 0.295 174.846 174.600 -0.083 0.000 1.046 16 S CA 2.691 60.737 58.200 -0.256 0.000 1.175 16 S CB 0.156 63.283 63.200 -0.122 0.000 1.129 16 S HN -0.367 7.948 8.310 0.088 0.047 0.420 17 V N -5.327 114.589 119.914 0.003 0.000 3.261 17 V HA 0.204 4.333 4.120 0.015 0.000 0.212 17 V C 1.133 177.287 176.094 0.100 0.000 1.381 17 V CA 0.762 63.080 62.300 0.029 0.000 1.322 17 V CB -0.188 31.638 31.823 0.006 0.000 1.188 17 V HN -0.447 7.761 8.190 0.030 0.000 0.520 18 V N 2.837 122.826 119.914 0.125 0.000 2.613 18 V HA -0.415 3.831 4.120 0.211 0.000 0.259 18 V C 0.614 176.914 176.094 0.344 0.000 1.099 18 V CA 3.089 65.520 62.300 0.220 0.000 1.115 18 V CB -0.273 31.653 31.823 0.173 0.000 0.686 18 V HN 0.043 8.286 8.190 0.088 0.000 0.481 19 K N -0.698 119.883 120.400 0.300 0.000 1.984 19 K HA -0.224 4.523 4.320 0.480 -0.139 0.219 19 K C 1.455 178.284 176.600 0.383 0.000 1.033 19 K CA 2.943 59.454 56.287 0.374 0.000 0.983 19 K CB -0.114 32.558 32.500 0.287 0.000 0.762 19 K HN -0.410 7.922 8.250 0.224 0.052 0.445 20 K N -0.877 119.639 120.400 0.193 0.000 2.242 20 K HA -0.343 3.991 4.320 0.023 0.000 0.206 20 K C 2.226 178.955 176.600 0.214 0.000 1.045 20 K CA 2.930 59.288 56.287 0.118 0.000 0.930 20 K CB -0.872 31.637 32.500 0.015 0.000 0.726 20 K HN 0.123 8.447 8.250 0.124 0.000 0.462 21 c N -0.876 117.848 118.600 0.207 0.000 2.548 21 c HA -0.179 4.460 4.570 0.116 0.000 0.284 21 c C 2.031 176.320 174.090 0.332 0.000 1.252 21 c CA 3.428 59.874 56.329 0.196 0.000 1.725 21 c CB -1.879 40.721 42.510 0.150 0.000 2.098 21 c HN -0.009 8.291 8.230 0.199 0.049 0.471 22 c N 2.292 121.072 118.600 0.300 0.000 2.396 22 c HA -0.470 4.229 4.570 0.214 0.000 0.277 22 c C 1.808 175.884 174.090 -0.024 0.000 1.231 22 c CA 3.934 60.310 56.329 0.078 0.000 1.775 22 c CB -2.220 40.030 42.510 -0.433 0.000 2.036 22 c HN -0.092 8.230 8.230 0.328 0.105 0.484 23 Y N -0.417 119.877 120.300 -0.010 0.000 2.097 23 Y HA -0.544 3.968 4.550 -0.064 0.000 0.282 23 Y C 2.411 178.341 175.900 0.050 0.000 1.152 23 Y CA 4.286 62.379 58.100 -0.011 0.000 1.136 23 Y CB -0.570 37.894 38.460 0.007 0.000 0.975 23 Y HN -0.100 8.395 8.280 0.374 0.010 0.498 24 D N -2.112 118.474 120.400 0.309 0.000 2.133 24 D HA -0.421 4.352 4.640 0.221 0.000 0.192 24 D C 2.711 179.191 176.300 0.300 0.000 1.001 24 D CA 3.301 57.486 54.000 0.307 0.000 0.844 24 D CB -0.672 40.330 40.800 0.336 0.000 0.944 24 D HN -0.316 8.180 8.370 0.335 0.076 0.447 25 G N -1.434 107.558 108.800 0.320 0.000 2.545 25 G HA2 -0.257 3.163 3.960 -0.899 0.000 0.217 25 G HA3 -0.257 3.304 3.960 -0.665 0.000 0.217 25 G C 0.395 175.151 174.900 -0.239 0.000 1.218 25 G CA 1.942 46.793 45.100 -0.415 0.000 0.787 25 G HN -0.098 8.441 8.290 0.540 0.075 0.571 26 A N -2.637 120.076 122.820 -0.179 0.000 2.337 26 A HA 0.047 4.278 4.320 -0.148 0.000 0.227 26 A C 0.283 177.825 177.584 -0.070 0.000 1.259 26 A CA 0.416 52.364 52.037 -0.149 0.000 0.870 26 A CB -0.035 18.847 19.000 -0.197 0.000 0.927 26 A HN -0.333 7.708 8.150 -0.181 0.000 0.497 27 S N -1.974 113.724 115.700 -0.004 0.000 2.517 27 S HA 0.055 4.549 4.470 0.040 0.000 0.228 27 S C 0.412 175.036 174.600 0.041 0.000 1.060 27 S CA 1.941 60.171 58.200 0.051 0.000 0.937 27 S CB 1.009 64.286 63.200 0.128 0.000 0.840 27 S HN -0.212 7.883 8.310 0.011 0.222 0.546 28 V N 1.627 121.573 119.914 0.054 0.000 3.489 28 V HA -0.085 4.060 4.120 0.042 0.000 0.297 28 V C -1.291 174.815 176.094 0.019 0.000 1.071 28 V CA -0.625 61.703 62.300 0.047 0.000 1.074 28 V CB 1.129 32.998 31.823 0.076 0.000 1.188 28 V HN -0.462 7.774 8.190 0.077 0.000 0.458 29 N N -0.145 118.566 118.700 0.018 0.000 2.187 29 N HA -0.244 4.496 4.740 -0.001 0.000 0.236 29 N C 0.699 176.202 175.510 -0.013 0.000 1.244 29 N CA 1.444 54.496 53.050 0.004 0.000 0.850 29 N CB 1.369 39.861 38.487 0.010 0.000 1.090 29 N HN 0.130 8.526 8.380 0.026 0.000 0.450 30 N N -2.378 116.308 118.700 -0.024 0.000 2.417 30 N HA -0.277 4.423 4.740 -0.067 0.000 0.187 30 N C -0.346 175.137 175.510 -0.045 0.000 1.027 30 N CA 2.266 55.288 53.050 -0.046 0.000 0.891 30 N CB 0.084 38.548 38.487 -0.039 0.000 0.956 30 N HN 0.470 8.839 8.380 -0.018 0.000 0.442 31 D N -5.350 115.039 120.400 -0.017 0.000 2.538 31 D HA 0.099 4.732 4.640 -0.012 0.000 0.241 31 D C -0.125 176.192 176.300 0.029 0.000 1.297 31 D CA -0.498 53.502 54.000 -0.001 0.000 0.804 31 D CB 0.501 41.302 40.800 0.002 0.000 1.122 31 D HN -0.120 8.186 8.370 -0.008 0.059 0.519 32 E N -0.443 119.775 120.200 0.032 0.000 2.058 32 E HA -0.246 4.128 4.350 0.040 0.000 0.194 32 E C 1.211 177.863 176.600 0.087 0.000 0.997 32 E CA 3.042 59.472 56.400 0.050 0.000 0.801 32 E CB 0.213 29.940 29.700 0.046 0.000 0.746 32 E HN -0.476 7.742 8.360 0.017 0.153 0.450 33 T N -1.856 112.780 114.554 0.136 0.000 3.019 33 T HA 0.156 4.617 4.350 0.184 0.000 0.247 33 T C 0.485 175.435 174.700 0.417 0.000 0.992 33 T CA 2.710 64.966 62.100 0.258 0.000 1.036 33 T CB 1.027 70.104 68.868 0.349 0.000 1.063 33 T HN -0.496 7.809 8.240 0.108 0.000 0.476 34 c N 1.953 120.663 118.600 0.182 0.000 2.397 34 c HA -0.407 3.763 4.570 -0.667 0.000 0.279 34 c C 1.623 175.820 174.090 0.180 0.000 1.206 34 c CA 3.870 60.155 56.329 -0.074 0.000 1.818 34 c CB -1.669 40.722 42.510 -0.197 0.000 2.087 34 c HN 0.666 8.940 8.230 0.074 0.000 0.488 35 E N -1.399 118.895 120.200 0.156 0.000 2.048 35 E HA -0.233 4.180 4.350 0.106 0.000 0.193 35 E C 1.643 178.325 176.600 0.137 0.000 0.956 35 E CA 2.126 58.598 56.400 0.120 0.000 0.846 35 E CB 0.180 29.920 29.700 0.067 0.000 0.827 35 E HN -0.450 7.951 8.360 0.131 0.038 0.466 36 Q N -1.795 118.070 119.800 0.109 0.000 2.315 36 Q HA -0.411 3.960 4.340 0.052 0.000 0.213 36 Q C 2.227 178.265 176.000 0.063 0.000 0.994 36 Q CA 2.840 58.686 55.803 0.071 0.000 0.906 36 Q CB -0.003 28.768 28.738 0.056 0.000 0.918 36 Q HN 0.277 8.607 8.270 0.099 0.000 0.427 37 R N -4.897 115.676 120.500 0.122 0.000 2.123 37 R HA -0.010 4.275 4.340 -0.091 0.000 0.209 37 R C 0.901 177.277 176.300 0.126 0.000 1.078 37 R CA 0.152 56.243 56.100 -0.015 0.000 1.028 37 R CB 0.537 30.574 30.300 -0.438 0.000 0.939 37 R HN -0.038 8.328 8.270 0.238 0.047 0.463 38 A N -2.572 120.457 122.820 0.348 0.000 2.532 38 A HA 0.111 4.577 4.320 0.244 0.000 0.273 38 A C -0.822 176.844 177.584 0.138 0.000 1.342 38 A CA 0.297 52.502 52.037 0.279 0.000 0.929 38 A CB -0.036 19.148 19.000 0.307 0.000 1.051 38 A HN -0.342 7.889 8.150 0.443 0.184 0.521 39 A N 0.347 123.228 122.820 0.102 0.000 1.791 39 A HA 0.231 4.585 4.320 0.057 0.000 0.177 39 A C 0.247 177.857 177.584 0.043 0.000 1.851 39 A CA 0.553 52.628 52.037 0.063 0.000 1.130 39 A CB 0.956 19.990 19.000 0.057 0.000 0.958 39 A HN 0.199 8.321 8.150 0.104 0.090 0.637 40 R N 0.956 121.478 120.500 0.037 0.000 4.779 40 R HA 0.010 4.361 4.340 0.020 0.000 0.217 40 R C -0.542 175.766 176.300 0.013 0.000 1.934 40 R CA -0.600 55.513 56.100 0.022 0.000 1.623 40 R CB -2.030 28.281 30.300 0.018 0.000 1.364 40 R HN -0.034 8.263 8.270 0.044 0.000 0.799 41 I N 0.795 121.375 120.570 0.016 0.000 2.529 41 I HA -0.095 4.070 4.170 -0.009 0.000 0.284 41 I C 0.948 177.065 176.117 0.001 0.000 1.082 41 I CA 0.290 61.593 61.300 0.004 0.000 1.406 41 I CB 0.790 38.797 38.000 0.011 0.000 1.405 41 I HN -0.363 7.773 8.210 0.026 0.089 0.548 42 S N 8.229 123.925 115.700 -0.006 0.000 2.324 42 S HA -0.006 4.463 4.470 -0.001 0.000 0.210 42 S C -0.040 174.558 174.600 -0.004 0.000 1.027 42 S CA 1.352 59.550 58.200 -0.005 0.000 0.945 42 S CB 0.302 63.497 63.200 -0.008 0.000 0.908 42 S HN 0.425 8.728 8.310 -0.013 0.000 0.496 43 L N -3.940 117.278 121.223 -0.008 0.000 3.288 43 L HA 0.420 4.759 4.340 -0.002 0.000 0.293 43 L C -0.970 175.896 176.870 -0.007 0.000 1.294 43 L CA -0.679 54.158 54.840 -0.006 0.000 1.006 43 L CB 0.365 42.420 42.059 -0.007 0.000 1.407 43 L HN -0.398 7.825 8.230 -0.012 0.000 0.592 44 G N -0.590 108.206 108.800 -0.007 0.000 2.354 44 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.278 44 G HA3 -0.250 3.711 3.960 0.002 0.000 0.278 44 G C -0.863 174.027 174.900 -0.017 0.000 0.953 44 G CA -0.242 44.853 45.100 -0.008 0.000 1.346 44 G HN 0.001 8.224 8.290 -0.006 0.064 0.467 45 P HA -0.206 4.196 4.420 -0.030 0.000 0.208 45 P C -0.135 177.144 177.300 -0.034 0.000 1.189 45 P CA 1.144 64.221 63.100 -0.039 0.000 0.931 45 P CB 0.517 32.180 31.700 -0.062 0.000 0.783 46 R N -8.869 111.603 120.500 -0.048 0.000 2.380 46 R HA -0.010 4.330 4.340 -0.001 0.000 0.030 46 R C 0.712 176.997 176.300 -0.026 0.000 0.818 46 R CA 1.614 57.702 56.100 -0.020 0.000 3.287 46 R CB -0.398 29.895 30.300 -0.012 0.000 0.949 46 R HN -0.148 8.074 8.270 -0.079 0.000 0.552 47 c N 0.257 118.794 118.600 -0.104 0.000 2.419 47 c HA -0.189 4.382 4.570 0.001 0.000 0.281 47 c C 2.046 175.920 174.090 -0.360 0.000 1.336 47 c CA 2.685 58.899 56.329 -0.192 0.000 1.770 47 c CB -1.704 40.597 42.510 -0.349 0.000 1.929 47 c HN 0.504 8.664 8.230 -0.117 0.000 0.509 48 I N -1.746 118.625 120.570 -0.331 0.000 2.163 48 I HA -0.385 3.552 4.170 -0.388 0.000 0.240 48 I C 1.342 177.601 176.117 0.238 0.000 1.081 48 I CA 3.143 64.368 61.300 -0.124 0.000 1.353 48 I CB -0.932 37.031 38.000 -0.062 0.000 1.054 48 I HN -0.396 7.641 8.210 -0.255 0.020 0.407 49 K N 0.138 120.615 120.400 0.130 0.000 1.973 49 K HA -0.385 4.021 4.320 0.143 0.000 0.212 49 K C 2.375 179.100 176.600 0.207 0.000 1.047 49 K CA 3.523 59.896 56.287 0.144 0.000 0.937 49 K CB -0.315 32.231 32.500 0.076 0.000 0.721 49 K HN -0.277 8.005 8.250 0.054 0.000 0.440 50 A N -1.134 121.809 122.820 0.205 0.000 1.849 50 A HA -0.230 4.214 4.320 0.207 0.000 0.217 50 A C 1.967 179.824 177.584 0.455 0.000 1.202 50 A CA 3.122 55.337 52.037 0.297 0.000 0.629 50 A CB -0.717 18.474 19.000 0.318 0.000 0.834 50 A HN -0.160 8.077 8.150 0.146 0.000 0.447 51 F N -3.809 116.241 119.950 0.166 0.000 2.699 51 F HA -0.135 4.436 4.527 0.073 0.000 0.298 51 F C 1.092 176.929 175.800 0.062 0.000 1.154 51 F CA -0.530 57.526 58.000 0.093 0.000 1.457 51 F CB -1.371 37.666 39.000 0.061 0.000 1.106 51 F HN -0.118 8.374 8.300 0.484 0.099 0.585 52 T N 4.906 119.713 114.554 0.422 0.000 2.894 52 T HA -0.203 4.083 4.350 -0.107 0.000 0.258 52 T C 1.536 176.252 174.700 0.026 0.000 1.043 52 T CA 5.119 67.297 62.100 0.130 0.000 1.141 52 T CB 0.046 69.047 68.868 0.221 0.000 0.873 52 T HN -0.323 8.008 8.240 0.503 0.211 0.449 53 E N 1.853 122.115 120.200 0.103 0.000 2.158 53 E HA -0.139 4.233 4.350 0.038 0.000 0.191 53 E C 2.054 178.695 176.600 0.067 0.000 0.982 53 E CA 3.200 59.647 56.400 0.078 0.000 0.823 53 E CB 0.200 29.964 29.700 0.106 0.000 0.766 53 E HN -0.390 8.073 8.360 0.172 0.000 0.468 54 c N -0.360 118.301 118.600 0.101 0.000 2.467 54 c HA 0.178 4.966 4.570 -0.009 -0.223 0.279 54 c C 1.874 175.858 174.090 -0.177 0.000 1.347 54 c CA 1.644 57.947 56.329 -0.043 0.000 1.748 54 c CB -1.955 40.442 42.510 -0.187 0.000 1.977 54 c HN -0.007 8.243 8.230 0.182 0.088 0.501 55 c N 2.463 120.907 118.600 -0.260 0.000 2.518 55 c HA -0.247 4.138 4.570 -0.309 0.000 0.279 55 c C 1.424 175.386 174.090 -0.214 0.000 1.279 55 c CA 4.070 60.191 56.329 -0.347 0.000 1.703 55 c CB -1.262 40.844 42.510 -0.675 0.000 2.072 55 c HN 0.024 7.983 8.230 -0.251 0.120 0.487 56 V N 0.684 120.498 119.914 -0.167 0.000 2.252 56 V HA -0.289 3.771 4.120 -0.100 0.000 0.249 56 V C 1.624 177.674 176.094 -0.074 0.000 1.056 56 V CA 2.756 64.997 62.300 -0.097 0.000 1.022 56 V CB -1.553 30.235 31.823 -0.058 0.000 0.641 56 V HN -0.103 7.980 8.190 -0.179 0.000 0.445 57 V N 1.185 121.064 119.914 -0.059 0.000 2.231 57 V HA -0.545 3.557 4.120 -0.030 0.000 0.248 57 V C 1.194 177.250 176.094 -0.062 0.000 1.054 57 V CA 3.058 65.333 62.300 -0.043 0.000 1.015 57 V CB -1.041 30.770 31.823 -0.021 0.000 0.638 57 V HN -0.328 7.830 8.190 -0.052 0.000 0.444 58 A N -1.671 121.092 122.820 -0.095 0.000 1.954 58 A HA -0.501 3.763 4.320 -0.094 0.000 0.222 58 A C 2.335 179.873 177.584 -0.076 0.000 1.199 58 A CA 3.304 55.281 52.037 -0.101 0.000 0.657 58 A CB -0.837 18.079 19.000 -0.140 0.000 0.823 58 A HN -0.171 7.911 8.150 -0.114 0.000 0.463 59 S N -1.155 114.499 115.700 -0.078 0.000 2.344 59 S HA -0.448 3.989 4.470 -0.055 0.000 0.217 59 S C 2.253 176.830 174.600 -0.039 0.000 1.033 59 S CA 3.514 61.679 58.200 -0.058 0.000 1.017 59 S CB -0.603 62.560 63.200 -0.061 0.000 0.941 59 S HN -0.315 7.848 8.310 -0.094 0.090 0.430 60 Q N 2.083 121.862 119.800 -0.035 0.000 2.103 60 Q HA -0.372 3.958 4.340 -0.017 0.000 0.213 60 Q C 2.610 178.604 176.000 -0.010 0.000 1.008 60 Q CA 3.266 59.057 55.803 -0.020 0.000 0.879 60 Q CB -0.018 28.709 28.738 -0.018 0.000 0.946 60 Q HN -0.335 7.909 8.270 -0.043 0.000 0.413 61 L N -3.725 117.489 121.223 -0.015 0.000 2.004 61 L HA -0.099 4.246 4.340 0.008 0.000 0.205 61 L C 2.214 179.075 176.870 -0.015 0.000 1.089 61 L CA 2.051 56.887 54.840 -0.007 0.000 0.756 61 L CB -1.824 40.228 42.059 -0.011 0.000 0.900 61 L HN -0.166 8.049 8.230 -0.025 0.000 0.440 62 R N -1.052 119.432 120.500 -0.028 0.000 2.270 62 R HA -0.449 3.874 4.340 -0.028 0.000 0.260 62 R C 2.622 178.909 176.300 -0.021 0.000 1.127 62 R CA 2.677 58.760 56.100 -0.029 0.000 0.969 62 R CB -1.293 28.983 30.300 -0.040 0.000 0.918 62 R HN -0.178 8.070 8.270 -0.036 0.000 0.455 63 A N -0.558 122.250 122.820 -0.019 0.000 1.849 63 A HA -0.157 4.155 4.320 -0.014 0.000 0.217 63 A C 0.934 178.514 177.584 -0.007 0.000 1.202 63 A CA 2.566 54.595 52.037 -0.013 0.000 0.629 63 A CB -0.042 18.951 19.000 -0.011 0.000 0.834 63 A HN 0.049 8.174 8.150 -0.023 0.011 0.447 64 N N -2.535 116.164 118.700 -0.001 0.000 2.642 64 N HA 0.212 4.951 4.740 -0.003 0.000 0.308 64 N C -1.724 173.789 175.510 0.006 0.000 1.914 64 N CA -0.647 52.405 53.050 0.003 0.000 0.893 64 N CB 1.157 39.651 38.487 0.012 0.000 1.322 64 N HN -0.279 8.101 8.380 0.001 0.000 0.490 65 I N -0.188 120.381 120.570 -0.001 0.000 3.136 65 I HA -0.309 3.865 4.170 0.008 0.000 0.298 65 I C -0.403 175.712 176.117 -0.003 0.000 1.232 65 I CA 1.838 63.138 61.300 -0.000 0.000 1.379 65 I CB -1.757 36.237 38.000 -0.010 0.000 1.411 65 I HN -0.097 8.097 8.210 -0.007 0.012 0.532 66 S N 5.748 121.452 115.700 0.007 0.000 2.707 66 S HA 0.016 4.465 4.470 -0.034 0.000 0.224 66 S C -0.063 174.518 174.600 -0.032 0.000 0.931 66 S CA -0.459 57.724 58.200 -0.028 0.000 1.243 66 S CB 1.690 64.858 63.200 -0.054 0.000 0.949 66 S HN 0.122 8.451 8.310 0.032 0.000 0.384 67 H N 3.205 122.270 119.070 -0.009 0.000 2.423 67 H HA 0.173 4.725 4.556 -0.006 0.000 0.309 67 H C -0.307 175.017 175.328 -0.007 0.000 1.584 67 H CA -0.091 55.952 56.048 -0.007 0.000 1.504 67 H CB 1.053 30.811 29.762 -0.007 0.000 1.740 67 H HN -0.072 8.281 8.280 0.122 0.000 0.744 68 K N -0.414 120.132 120.400 0.243 0.000 2.168 68 K HA -0.174 4.198 4.320 0.087 0.000 0.244 68 K C -1.025 175.609 176.600 0.057 0.000 1.065 68 K CA 0.931 57.275 56.287 0.096 0.000 0.808 68 K CB 0.373 32.899 32.500 0.042 0.000 1.080 68 K HN 0.080 8.533 8.250 0.339 0.000 0.526 69 D N -4.462 115.957 120.400 0.030 0.000 2.947 69 D HA 0.070 4.718 4.640 0.014 0.000 0.224 69 D C -1.274 175.034 176.300 0.013 0.000 1.230 69 D CA -0.544 53.467 54.000 0.018 0.000 0.871 69 D CB 1.297 42.106 40.800 0.015 0.000 1.671 69 D HN -0.029 8.357 8.370 0.028 0.000 0.507 70 M N 0.837 120.441 119.600 0.008 0.000 2.190 70 M HA -0.020 4.467 4.480 0.012 0.000 0.194 70 M C 0.613 176.934 176.300 0.035 0.000 0.955 70 M CA 0.915 56.223 55.300 0.014 0.000 1.679 70 M CB 0.706 33.310 32.600 0.007 0.000 1.027 70 M HN -0.135 8.156 8.290 0.002 0.000 0.816 71 C N 0.000 119.333 119.300 0.055 0.000 0.000 71 C HA 0.000 4.530 4.460 0.117 0.000 0.000 71 C CA 0.000 59.093 59.018 0.125 0.000 0.000 71 C CB 0.000 27.843 27.740 0.171 0.000 0.000 71 C HN 0.000 8.256 8.230 0.043 0.000 0.000