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 1dt7_22_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE 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 0 M HA 0.000 4.466 4.480 -0.024 0.000 0.227 0 M C 0.000 176.292 176.300 -0.014 0.000 1.140 0 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 1 S N 0.581 116.272 115.700 -0.015 0.000 3.402 1 S HA -0.288 4.175 4.470 -0.011 0.000 0.329 1 S C 0.118 174.714 174.600 -0.006 0.000 1.194 1 S CA 1.229 59.423 58.200 -0.010 0.000 0.951 1 S CB -0.125 63.071 63.200 -0.007 0.000 0.975 1 S HN 0.331 8.629 8.310 -0.020 0.000 0.574 2 E N -0.532 119.663 120.200 -0.008 0.000 2.478 2 E HA -0.184 4.167 4.350 0.000 0.000 0.198 2 E C 1.366 177.966 176.600 0.001 0.000 1.046 2 E CA 0.683 57.081 56.400 -0.003 0.000 0.870 2 E CB -0.067 29.628 29.700 -0.007 0.000 0.818 2 E HN 0.229 8.519 8.360 -0.014 0.063 0.527 3 L N 0.409 121.631 121.223 -0.002 0.000 2.283 3 L HA -0.362 3.980 4.340 0.004 0.000 0.217 3 L C 0.815 177.692 176.870 0.012 0.000 1.104 3 L CA 2.544 57.386 54.840 0.004 0.000 0.772 3 L CB -0.460 41.599 42.059 -0.000 0.000 0.899 3 L HN -0.172 7.973 8.230 -0.006 0.081 0.439 4 E N -1.494 118.713 120.200 0.011 0.000 2.072 4 E HA -0.392 3.969 4.350 0.019 0.000 0.191 4 E C 1.898 178.512 176.600 0.024 0.000 0.985 4 E CA 3.129 59.539 56.400 0.017 0.000 0.801 4 E CB -0.299 29.409 29.700 0.014 0.000 0.750 4 E HN -0.453 7.862 8.360 0.007 0.050 0.452 5 K N -1.189 119.224 120.400 0.022 0.000 2.103 5 K HA -0.238 4.101 4.320 0.032 0.000 0.204 5 K C 2.278 178.900 176.600 0.036 0.000 1.052 5 K CA 2.733 59.036 56.287 0.028 0.000 0.945 5 K CB -0.097 32.416 32.500 0.021 0.000 0.722 5 K HN 0.093 8.252 8.250 0.016 0.101 0.443 6 A N -0.577 122.262 122.820 0.031 0.000 1.930 6 A HA -0.218 4.129 4.320 0.044 0.000 0.217 6 A C 2.289 179.906 177.584 0.055 0.000 1.175 6 A CA 3.013 55.074 52.037 0.039 0.000 0.627 6 A CB -0.796 18.221 19.000 0.027 0.000 0.815 6 A HN -0.460 7.703 8.150 0.022 0.000 0.443 7 M N -2.293 117.337 119.600 0.050 0.000 2.175 7 M HA -0.450 4.072 4.480 0.071 0.000 0.264 7 M C 2.106 178.452 176.300 0.076 0.000 1.063 7 M CA 4.185 59.522 55.300 0.062 0.000 1.119 7 M CB 0.188 32.816 32.600 0.047 0.000 1.377 7 M HN -0.442 7.871 8.290 0.038 0.000 0.415 8 V N -0.355 119.600 119.914 0.067 0.000 2.427 8 V HA -0.440 3.731 4.120 0.084 0.000 0.248 8 V C 1.620 177.772 176.094 0.096 0.000 1.051 8 V CA 3.903 66.250 62.300 0.079 0.000 1.048 8 V CB -0.798 31.064 31.823 0.064 0.000 0.666 8 V HN -0.581 7.642 8.190 0.055 0.000 0.456 9 A N -0.520 122.352 122.820 0.087 0.000 1.929 9 A HA -0.192 4.188 4.320 0.100 0.000 0.216 9 A C 1.896 179.551 177.584 0.118 0.000 1.176 9 A CA 3.018 55.112 52.037 0.097 0.000 0.628 9 A CB -0.667 18.381 19.000 0.080 0.000 0.816 9 A HN -0.397 7.798 8.150 0.074 0.000 0.444 10 L N -0.995 120.302 121.223 0.123 0.000 2.042 10 L HA -0.360 4.083 4.340 0.171 0.000 0.210 10 L C 1.896 178.864 176.870 0.164 0.000 1.076 10 L CA 3.697 58.631 54.840 0.156 0.000 0.749 10 L CB 0.099 42.247 42.059 0.147 0.000 0.893 10 L HN -0.386 7.908 8.230 0.107 0.000 0.432 11 I N -2.131 118.530 120.570 0.151 0.000 2.315 11 I HA -0.575 3.710 4.170 0.192 0.000 0.248 11 I C 1.397 177.543 176.117 0.049 0.000 1.117 11 I CA 4.170 65.555 61.300 0.141 0.000 1.404 11 I CB -0.451 37.645 38.000 0.160 0.000 1.071 11 I HN -0.725 7.561 8.210 0.140 0.008 0.419 12 D N 0.873 121.352 120.400 0.131 0.000 2.104 12 D HA -0.300 4.516 4.640 0.292 0.000 0.194 12 D C 2.419 178.812 176.300 0.154 0.000 0.994 12 D CA 3.313 57.422 54.000 0.181 0.000 0.830 12 D CB 0.082 40.974 40.800 0.153 0.000 0.959 12 D HN -0.662 7.692 8.370 0.136 0.098 0.452 13 V N -0.415 119.580 119.914 0.135 0.000 2.407 13 V HA -0.394 3.808 4.120 0.137 0.000 0.248 13 V C 1.573 177.713 176.094 0.076 0.000 1.055 13 V CA 3.557 65.939 62.300 0.136 0.000 1.049 13 V CB -0.571 31.352 31.823 0.167 0.000 0.662 13 V HN -0.612 7.661 8.190 0.138 0.000 0.455 14 F N 0.974 120.819 119.950 -0.174 0.000 2.161 14 F HA -0.490 3.701 4.527 -0.559 0.000 0.300 14 F C 1.286 176.968 175.800 -0.195 0.000 1.089 14 F CA 3.753 61.498 58.000 -0.425 0.000 1.282 14 F CB 0.062 38.605 39.000 -0.762 0.000 1.010 14 F HN -0.828 7.543 8.300 0.119 0.000 0.485 15 H N -3.117 116.108 119.070 0.258 0.000 2.491 15 H HA -0.329 4.363 4.556 0.227 0.000 0.290 15 H C 2.237 177.564 175.328 -0.002 0.000 1.050 15 H CA 1.968 58.123 56.048 0.179 0.000 1.309 15 H CB -0.108 29.782 29.762 0.214 0.000 1.392 15 H HN -0.441 7.787 8.280 0.062 0.089 0.554 16 Q N -0.036 119.815 119.800 0.085 0.000 2.096 16 Q HA -0.362 3.939 4.340 -0.065 0.000 0.204 16 Q C 1.323 177.153 176.000 -0.283 0.000 0.982 16 Q CA 2.916 58.673 55.803 -0.078 0.000 0.850 16 Q CB -0.001 28.707 28.738 -0.050 0.000 0.901 16 Q HN -0.185 7.969 8.270 0.110 0.182 0.422 17 Y N -4.774 115.394 120.300 -0.221 0.000 2.441 17 Y HA -0.006 4.446 4.550 -0.164 0.000 0.288 17 Y C 2.829 178.559 175.900 -0.282 0.000 1.118 17 Y CA 2.101 60.050 58.100 -0.253 0.000 1.215 17 Y CB 0.767 39.026 38.460 -0.335 0.000 1.118 17 Y HN -0.793 7.508 8.280 0.035 0.000 0.547 18 S N 1.850 117.389 115.700 -0.269 0.000 2.368 18 S HA -0.231 4.210 4.470 -0.242 -0.117 0.225 18 S C 2.196 176.776 174.600 -0.034 0.000 1.030 18 S CA 3.534 61.597 58.200 -0.227 0.000 0.999 18 S CB -0.371 62.658 63.200 -0.285 0.000 0.844 18 S HN -0.185 7.877 8.310 -0.413 0.000 0.459 19 G N -1.689 107.112 108.800 0.002 0.000 2.776 19 G HA2 -0.070 3.914 3.960 0.041 0.000 0.209 19 G HA3 -0.070 3.901 3.960 0.019 0.000 0.209 19 G C -0.363 174.523 174.900 -0.024 0.000 1.145 19 G CA 0.217 45.326 45.100 0.015 0.000 0.791 19 G HN -0.570 7.714 8.290 0.003 0.007 0.530 20 R N -0.764 119.703 120.500 -0.056 0.000 2.062 20 R HA -0.167 4.131 4.340 -0.069 0.000 0.229 20 R C 0.477 176.758 176.300 -0.031 0.000 1.128 20 R CA 1.992 58.055 56.100 -0.063 0.000 0.960 20 R CB 0.609 30.856 30.300 -0.088 0.000 0.855 20 R HN -0.426 7.593 8.270 -0.070 0.209 0.432 21 E N -2.723 117.466 120.200 -0.019 0.000 2.249 21 E HA 0.119 4.465 4.350 -0.006 0.000 0.263 21 E C -0.172 176.434 176.600 0.010 0.000 0.950 21 E CA -1.407 54.990 56.400 -0.005 0.000 0.827 21 E CB 2.192 31.889 29.700 -0.006 0.000 1.220 21 E HN -0.732 7.860 8.360 -0.025 -0.247 0.411 22 G N -0.197 108.612 108.800 0.015 0.000 2.532 22 G HA2 -0.303 3.674 3.960 0.029 0.000 0.222 22 G HA3 -0.303 3.672 3.960 0.026 0.000 0.222 22 G C 0.325 175.254 174.900 0.048 0.000 1.102 22 G CA 1.340 46.458 45.100 0.029 0.000 0.742 22 G HN 0.352 8.648 8.290 0.010 0.000 0.577 23 D N -0.289 120.136 120.400 0.043 0.000 2.848 23 D HA -0.074 4.618 4.640 0.085 0.000 0.232 23 D C -0.299 176.055 176.300 0.090 0.000 1.107 23 D CA 0.204 54.242 54.000 0.064 0.000 1.020 23 D CB -2.215 38.606 40.800 0.035 0.000 1.148 23 D HN 0.123 8.458 8.370 0.026 0.050 0.453 24 K N -1.742 118.730 120.400 0.120 0.000 2.097 24 K HA -0.241 4.282 4.320 0.132 -0.124 0.205 24 K C 0.760 177.536 176.600 0.292 0.000 1.050 24 K CA 2.489 58.876 56.287 0.167 0.000 0.938 24 K CB 0.113 32.698 32.500 0.143 0.000 0.718 24 K HN 0.290 8.514 8.250 0.106 0.090 0.442 25 H N -3.354 115.830 119.070 0.190 0.000 2.548 25 H HA -0.114 4.629 4.556 0.310 0.000 0.265 25 H C -1.549 173.951 175.328 0.286 0.000 0.969 25 H CA 0.755 56.948 56.048 0.241 0.000 1.155 25 H CB 0.519 30.369 29.762 0.146 0.000 1.394 25 H HN 0.216 8.680 8.280 0.307 0.000 0.570 26 K N -5.652 114.841 120.400 0.155 0.000 2.495 26 K HA 0.190 4.567 4.320 0.095 0.000 0.268 26 K C -2.021 174.625 176.600 0.075 0.000 1.008 26 K CA -1.912 54.435 56.287 0.100 0.000 0.882 26 K CB 3.200 35.756 32.500 0.093 0.000 1.443 26 K HN -1.038 7.158 8.250 0.190 0.168 0.447 27 L N 0.049 121.298 121.223 0.043 0.000 2.356 27 L HA 0.355 4.824 4.340 -0.087 -0.181 0.277 27 L C -1.619 175.235 176.870 -0.026 0.000 0.996 27 L CA -1.333 53.475 54.840 -0.052 0.000 0.822 27 L CB 3.607 45.586 42.059 -0.132 0.000 1.256 27 L HN 0.095 8.370 8.230 0.076 0.000 0.413 28 K N 2.510 122.889 120.400 -0.035 0.000 2.118 28 K HA 0.231 4.545 4.320 -0.010 0.000 0.267 28 K C 1.325 177.898 176.600 -0.045 0.000 0.991 28 K CA -0.953 55.320 56.287 -0.024 0.000 0.916 28 K CB 2.243 34.735 32.500 -0.014 0.000 1.041 28 K HN 0.151 8.373 8.250 -0.046 0.000 0.455 29 K N 5.271 125.646 120.400 -0.040 0.000 2.293 29 K HA -0.406 3.868 4.320 -0.075 0.000 0.204 29 K C 1.577 178.140 176.600 -0.062 0.000 1.045 29 K CA 3.316 59.569 56.287 -0.057 0.000 0.933 29 K CB -0.670 31.804 32.500 -0.044 0.000 0.736 29 K HN 0.078 8.312 8.250 -0.027 0.000 0.463 30 S N -0.175 115.497 115.700 -0.047 0.000 2.371 30 S HA -0.246 4.199 4.470 -0.042 0.000 0.221 30 S C 1.630 176.200 174.600 -0.050 0.000 1.036 30 S CA 3.364 61.540 58.200 -0.041 0.000 0.965 30 S CB -0.543 62.641 63.200 -0.025 0.000 0.845 30 S HN -0.056 8.166 8.310 -0.038 0.065 0.475 31 E N 2.330 122.498 120.200 -0.053 0.000 2.150 31 E HA -0.229 4.108 4.350 -0.022 0.000 0.193 31 E C 2.256 178.783 176.600 -0.123 0.000 0.985 31 E CA 2.717 59.082 56.400 -0.059 0.000 0.814 31 E CB -0.176 29.485 29.700 -0.065 0.000 0.752 31 E HN -0.756 7.503 8.360 -0.048 0.072 0.466 32 L N -0.299 120.836 121.223 -0.147 0.000 2.042 32 L HA -0.343 3.833 4.340 -0.274 0.000 0.210 32 L C 1.045 177.783 176.870 -0.220 0.000 1.076 32 L CA 3.267 57.983 54.840 -0.206 0.000 0.749 32 L CB -0.208 41.754 42.059 -0.162 0.000 0.893 32 L HN 0.709 8.740 8.230 -0.112 0.132 0.432 33 K N -1.151 119.156 120.400 -0.155 0.000 2.097 33 K HA -0.445 3.786 4.320 -0.148 0.000 0.206 33 K C 1.902 178.414 176.600 -0.146 0.000 1.049 33 K CA 3.515 59.721 56.287 -0.135 0.000 0.933 33 K CB -0.468 31.982 32.500 -0.084 0.000 0.717 33 K HN -0.660 7.432 8.250 -0.122 0.085 0.442 34 E N -1.082 119.049 120.200 -0.116 0.000 2.110 34 E HA -0.329 4.028 4.350 0.012 0.000 0.193 34 E C 2.587 178.962 176.600 -0.374 0.000 0.988 34 E CA 2.844 59.223 56.400 -0.036 0.000 0.804 34 E CB -0.517 29.284 29.700 0.168 0.000 0.745 34 E HN -0.731 7.482 8.360 -0.093 0.092 0.458 35 L N 0.268 120.986 121.223 -0.842 0.000 2.017 35 L HA -0.314 1.886 4.340 -3.567 0.000 0.208 35 L C 2.387 178.865 176.870 -0.652 0.000 1.073 35 L CA 3.234 57.141 54.840 -1.556 0.000 0.745 35 L CB 0.068 41.525 42.059 -1.003 0.000 0.894 35 L HN -0.678 7.141 8.230 -0.529 0.093 0.432 36 I N -1.861 118.505 120.570 -0.341 0.000 2.233 36 I HA -0.551 3.573 4.170 -0.077 0.000 0.243 36 I C 2.311 178.365 176.117 -0.105 0.000 1.093 36 I CA 4.113 65.325 61.300 -0.147 0.000 1.380 36 I CB -0.239 37.688 38.000 -0.122 0.000 1.067 36 I HN -0.273 7.732 8.210 -0.342 0.000 0.413 37 N N -1.110 117.526 118.700 -0.106 0.000 2.188 37 N HA -0.320 4.386 4.740 -0.056 0.000 0.184 37 N C 0.903 176.400 175.510 -0.022 0.000 1.018 37 N CA 3.622 56.638 53.050 -0.057 0.000 0.858 37 N CB 0.372 38.832 38.487 -0.045 0.000 0.989 37 N HN 0.463 8.640 8.380 -0.137 0.121 0.426 38 N N -1.977 116.731 118.700 0.013 0.000 2.439 38 N HA -0.086 4.696 4.740 0.071 0.000 0.176 38 N C 1.659 177.267 175.510 0.163 0.000 1.029 38 N CA 1.943 55.060 53.050 0.111 0.000 0.886 38 N CB 1.095 39.717 38.487 0.225 0.000 1.057 38 N HN -0.230 8.027 8.380 -0.029 0.105 0.437 39 E N -0.351 119.941 120.200 0.153 0.000 2.072 39 E HA -0.236 4.294 4.350 0.301 0.000 0.191 39 E C 0.750 177.449 176.600 0.165 0.000 0.985 39 E CA 2.100 58.623 56.400 0.205 0.000 0.801 39 E CB 0.328 30.091 29.700 0.105 0.000 0.750 39 E HN -0.605 7.744 8.360 -0.018 0.000 0.452 40 L N 0.229 121.512 121.223 0.100 0.000 2.719 40 L HA 0.173 4.658 4.340 0.242 0.000 0.236 40 L C -0.487 176.415 176.870 0.054 0.000 1.285 40 L CA -1.370 53.543 54.840 0.122 0.000 1.222 40 L CB -1.567 40.509 42.059 0.028 0.000 1.493 40 L HN -0.770 7.480 8.230 0.034 0.000 0.415 41 S N 0.027 115.767 115.700 0.067 0.000 2.368 41 S HA -0.240 4.268 4.470 -0.134 -0.118 0.225 41 S C 0.423 174.806 174.600 -0.361 0.000 1.030 41 S CA 2.955 61.099 58.200 -0.093 0.000 0.999 41 S CB 0.719 63.949 63.200 0.051 0.000 0.844 41 S HN -0.635 7.699 8.310 0.133 0.055 0.459 42 H N -2.667 116.459 119.070 0.093 0.000 3.794 42 H HA 0.147 4.731 4.556 0.046 0.000 0.258 42 H C 0.003 175.413 175.328 0.136 0.000 1.120 42 H CA 0.080 56.174 56.048 0.077 0.000 1.166 42 H CB 1.958 31.753 29.762 0.055 0.000 1.517 42 H HN -0.094 8.317 8.280 0.231 0.007 0.615 43 F N 0.792 120.792 119.950 0.083 0.000 2.134 43 F HA -0.239 4.300 4.527 0.020 0.000 0.299 43 F C -0.987 174.805 175.800 -0.013 0.000 1.097 43 F CA 1.141 59.160 58.000 0.031 0.000 1.264 43 F CB 0.410 39.438 39.000 0.048 0.000 1.001 43 F HN -0.148 8.374 8.300 0.371 0.000 0.479 44 L N -3.066 118.104 121.223 -0.088 0.000 2.371 44 L HA 0.227 4.418 4.340 -0.249 0.000 0.262 44 L C -1.634 175.176 176.870 -0.100 0.000 1.006 44 L CA -1.287 53.421 54.840 -0.220 0.000 0.818 44 L CB 3.411 45.274 42.059 -0.327 0.000 1.354 44 L HN -0.941 7.305 8.230 0.026 0.000 0.415 45 E N 1.776 121.924 120.200 -0.086 0.000 2.491 45 E HA -0.196 4.120 4.350 -0.057 0.000 0.250 45 E C -0.294 176.272 176.600 -0.056 0.000 1.061 45 E CA 0.366 56.731 56.400 -0.058 0.000 0.942 45 E CB -0.085 29.593 29.700 -0.037 0.000 0.957 45 E HN 0.213 8.514 8.360 -0.097 0.000 0.480 46 E N 3.680 123.839 120.200 -0.069 0.000 2.447 46 E HA -0.210 4.104 4.350 -0.059 0.000 0.259 46 E C -0.780 175.791 176.600 -0.047 0.000 1.196 46 E CA 0.707 57.069 56.400 -0.064 0.000 0.995 46 E CB 0.824 30.473 29.700 -0.084 0.000 0.974 46 E HN -0.138 8.170 8.360 -0.086 0.000 0.465 47 I N -1.194 119.350 120.570 -0.044 0.000 2.428 47 I HA -0.015 4.137 4.170 -0.030 0.000 0.296 47 I C 0.079 176.177 176.117 -0.033 0.000 0.985 47 I CA -0.731 60.547 61.300 -0.036 0.000 1.260 47 I CB -0.726 37.248 38.000 -0.043 0.000 1.389 47 I HN 0.287 8.467 8.210 -0.050 0.000 0.484 48 K N 2.890 123.275 120.400 -0.026 0.000 2.360 48 K HA 0.117 4.423 4.320 -0.023 0.000 0.196 48 K C -0.244 176.345 176.600 -0.019 0.000 1.049 48 K CA -0.506 55.768 56.287 -0.022 0.000 1.049 48 K CB 0.927 33.417 32.500 -0.017 0.000 0.881 48 K HN 0.249 8.485 8.250 -0.023 0.000 0.542 49 E N -0.670 119.518 120.200 -0.020 0.000 2.340 49 E HA 0.177 4.516 4.350 -0.017 0.000 0.273 49 E C -0.036 176.550 176.600 -0.023 0.000 0.891 49 E CA -0.987 55.402 56.400 -0.018 0.000 0.757 49 E CB 2.541 32.232 29.700 -0.014 0.000 1.231 49 E HN -0.419 7.928 8.360 -0.022 0.000 0.439 50 Q N 1.623 121.410 119.800 -0.022 0.000 2.291 50 Q HA -0.326 3.994 4.340 -0.033 0.000 0.205 50 Q C 1.635 177.620 176.000 -0.025 0.000 0.970 50 Q CA 3.181 58.968 55.803 -0.026 0.000 0.876 50 Q CB 0.277 29.002 28.738 -0.022 0.000 0.935 50 Q HN 0.642 8.901 8.270 -0.018 0.000 0.455 51 E N -1.442 118.747 120.200 -0.020 0.000 2.110 51 E HA -0.280 4.061 4.350 -0.016 0.000 0.193 51 E C 1.967 178.556 176.600 -0.019 0.000 0.988 51 E CA 2.894 59.284 56.400 -0.017 0.000 0.804 51 E CB -1.111 28.581 29.700 -0.012 0.000 0.745 51 E HN 0.439 8.757 8.360 -0.017 0.031 0.458 52 V N 0.171 120.073 119.914 -0.020 0.000 2.407 52 V HA -0.388 3.724 4.120 -0.012 0.000 0.248 52 V C 2.016 178.092 176.094 -0.030 0.000 1.055 52 V CA 3.530 65.819 62.300 -0.019 0.000 1.049 52 V CB -0.472 31.341 31.823 -0.018 0.000 0.662 52 V HN -0.719 7.459 8.190 -0.020 0.000 0.455 53 V N -0.276 119.612 119.914 -0.043 0.000 2.427 53 V HA -0.501 3.569 4.120 -0.085 0.000 0.248 53 V C 1.793 177.853 176.094 -0.056 0.000 1.051 53 V CA 4.452 66.712 62.300 -0.066 0.000 1.048 53 V CB -0.556 31.224 31.823 -0.073 0.000 0.666 53 V HN -0.745 7.331 8.190 -0.039 0.090 0.456 54 D N -0.695 119.682 120.400 -0.038 0.000 2.144 54 D HA -0.276 4.344 4.640 -0.033 0.000 0.200 54 D C 2.069 178.355 176.300 -0.023 0.000 0.978 54 D CA 3.225 57.208 54.000 -0.029 0.000 0.833 54 D CB -0.040 40.748 40.800 -0.020 0.000 0.961 54 D HN -0.449 7.790 8.370 -0.034 0.111 0.470 55 K N 0.121 120.510 120.400 -0.019 0.000 2.057 55 K HA -0.251 4.065 4.320 -0.007 0.000 0.206 55 K C 2.319 178.913 176.600 -0.009 0.000 1.050 55 K CA 2.986 59.267 56.287 -0.010 0.000 0.935 55 K CB -0.064 32.434 32.500 -0.005 0.000 0.715 55 K HN -0.548 7.586 8.250 -0.021 0.104 0.439 56 V N 0.357 120.260 119.914 -0.019 0.000 2.407 56 V HA -0.495 3.634 4.120 0.014 0.000 0.248 56 V C 2.142 178.216 176.094 -0.034 0.000 1.055 56 V CA 3.997 66.284 62.300 -0.021 0.000 1.049 56 V CB 0.054 31.836 31.823 -0.068 0.000 0.662 56 V HN -0.275 7.820 8.190 -0.028 0.079 0.455 57 M N -2.333 117.240 119.600 -0.044 0.000 2.296 57 M HA -0.269 4.185 4.480 -0.042 0.000 0.265 57 M C 1.937 178.230 176.300 -0.013 0.000 1.064 57 M CA 1.978 57.258 55.300 -0.035 0.000 1.109 57 M CB -1.362 31.216 32.600 -0.035 0.000 1.396 57 M HN -0.079 8.065 8.290 -0.046 0.118 0.430 58 E N -0.693 119.503 120.200 -0.008 0.000 2.085 58 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 58 E C 0.941 177.544 176.600 0.005 0.000 0.994 58 E CA 3.189 59.589 56.400 -0.000 0.000 0.801 58 E CB -0.246 29.455 29.700 0.000 0.000 0.743 58 E HN -0.584 7.616 8.360 -0.011 0.153 0.453 59 T N -1.314 113.245 114.554 0.009 0.000 2.937 59 T HA -0.135 4.224 4.350 0.015 0.000 0.260 59 T C 1.130 175.842 174.700 0.021 0.000 1.051 59 T CA 3.119 65.230 62.100 0.018 0.000 1.141 59 T CB 0.195 69.080 68.868 0.028 0.000 0.879 59 T HN -0.781 7.370 8.240 0.006 0.092 0.459 60 L N -1.834 119.397 121.223 0.013 0.000 2.446 60 L HA -0.031 4.327 4.340 0.029 0.000 0.219 60 L C 0.055 176.933 176.870 0.014 0.000 1.116 60 L CA 0.960 55.808 54.840 0.013 0.000 0.844 60 L CB 0.913 42.956 42.059 -0.026 0.000 0.970 60 L HN 0.135 8.176 8.230 0.002 0.189 0.457 61 D N -0.150 120.255 120.400 0.008 0.000 2.801 61 D HA 0.022 4.673 4.640 0.018 0.000 0.232 61 D C 0.800 177.111 176.300 0.019 0.000 1.128 61 D CA -0.897 53.110 54.000 0.013 0.000 1.003 61 D CB -1.646 39.158 40.800 0.006 0.000 1.110 61 D HN 0.479 8.685 8.370 0.003 0.166 0.477 62 E N 2.236 122.451 120.200 0.025 0.000 2.110 62 E HA -0.295 4.068 4.350 0.021 0.000 0.193 62 E C 0.779 177.395 176.600 0.026 0.000 0.988 62 E CA 2.335 58.751 56.400 0.026 0.000 0.804 62 E CB 0.075 29.793 29.700 0.031 0.000 0.745 62 E HN 0.305 8.805 8.360 0.029 -0.123 0.458 63 D N -5.176 115.242 120.400 0.031 0.000 2.349 63 D HA -0.058 4.599 4.640 0.029 0.000 0.224 63 D C 0.746 177.061 176.300 0.026 0.000 1.029 63 D CA -0.640 53.379 54.000 0.031 0.000 0.879 63 D CB -0.764 40.060 40.800 0.040 0.000 0.906 63 D HN -0.673 7.914 8.370 0.035 -0.196 0.528 64 G N -0.205 108.608 108.800 0.022 0.000 2.221 64 G HA2 -0.325 3.812 3.960 0.014 0.000 0.265 64 G HA3 -0.325 3.644 3.960 0.016 0.000 0.265 64 G C 0.318 175.229 174.900 0.018 0.000 1.041 64 G CA 1.095 46.205 45.100 0.017 0.000 0.807 64 G HN -0.436 7.689 8.290 0.022 0.178 0.502 65 D N -1.627 118.786 120.400 0.022 0.000 2.369 65 D HA 0.041 4.695 4.640 0.022 0.000 0.211 65 D C 0.458 176.769 176.300 0.019 0.000 1.077 65 D CA -1.737 52.278 54.000 0.024 0.000 0.842 65 D CB -0.170 40.650 40.800 0.034 0.000 0.947 65 D HN 0.118 8.971 8.370 0.025 -0.468 0.509 66 G N -1.015 107.792 108.800 0.013 0.000 2.184 66 G HA2 -0.401 3.619 3.960 0.000 0.000 0.264 66 G HA3 -0.401 3.561 3.960 0.004 0.000 0.264 66 G C -1.457 173.445 174.900 0.004 0.000 0.975 66 G CA 0.464 45.566 45.100 0.005 0.000 0.642 66 G HN 0.188 9.042 8.290 0.013 -0.556 0.536 67 E N -0.761 119.447 120.200 0.014 0.000 2.275 67 E HA 0.662 5.075 4.350 0.003 -0.061 0.270 67 E C -1.332 175.288 176.600 0.032 0.000 0.882 67 E CA -2.045 54.365 56.400 0.018 0.000 0.758 67 E CB 3.863 33.581 29.700 0.028 0.000 1.195 67 E HN 0.187 8.989 8.360 0.020 -0.430 0.419 68 C N 2.640 121.962 119.300 0.036 0.000 2.285 68 C HA 0.210 4.923 4.460 0.063 -0.215 0.335 68 C C -0.098 174.960 174.990 0.113 0.000 1.267 68 C CA -2.248 56.813 59.018 0.071 0.000 1.762 68 C CB 0.960 28.747 27.740 0.077 0.000 2.365 68 C HN 0.383 8.624 8.230 0.019 0.000 0.527 69 D N 5.056 125.519 120.400 0.106 0.000 2.398 69 D HA 0.141 4.833 4.640 0.088 0.000 0.247 69 D C 0.674 177.067 176.300 0.155 0.000 1.227 69 D CA -0.383 53.676 54.000 0.098 0.000 0.980 69 D CB 0.964 41.794 40.800 0.051 0.000 1.106 69 D HN 0.190 8.964 8.370 0.089 -0.351 0.493 70 F N 1.925 121.820 119.950 -0.093 0.000 2.111 70 F HA -0.538 3.642 4.527 -0.577 0.000 0.300 70 F C 1.205 176.928 175.800 -0.129 0.000 1.088 70 F CA 5.127 62.912 58.000 -0.359 0.000 1.243 70 F CB 0.575 39.221 39.000 -0.589 0.000 0.996 70 F HN 0.128 8.458 8.300 0.049 0.000 0.483 71 Q N -1.394 118.530 119.800 0.207 0.000 2.050 71 Q HA -0.401 4.048 4.340 0.181 0.000 0.202 71 Q C 1.739 177.815 176.000 0.126 0.000 0.980 71 Q CA 4.044 59.940 55.803 0.155 0.000 0.840 71 Q CB -0.646 28.153 28.738 0.101 0.000 0.898 71 Q HN 0.347 8.711 8.270 0.164 0.005 0.424 72 E N -1.292 118.981 120.200 0.122 0.000 2.077 72 E HA -0.324 4.071 4.350 0.075 0.000 0.193 72 E C 2.409 179.085 176.600 0.127 0.000 0.989 72 E CA 2.763 59.226 56.400 0.104 0.000 0.800 72 E CB -0.431 29.326 29.700 0.095 0.000 0.746 72 E HN 0.064 8.430 8.360 0.121 0.066 0.452 73 F N 1.177 121.156 119.950 0.048 0.000 2.293 73 F HA -0.277 4.304 4.527 0.089 0.000 0.300 73 F C 1.026 176.879 175.800 0.088 0.000 1.086 73 F CA 3.023 61.068 58.000 0.076 0.000 1.375 73 F CB 0.524 39.596 39.000 0.121 0.000 1.045 73 F HN 0.176 8.653 8.300 0.294 0.000 0.516 74 M N -1.688 117.983 119.600 0.118 0.000 2.149 74 M HA -0.510 4.027 4.480 0.095 0.000 0.261 74 M C 2.026 178.297 176.300 -0.049 0.000 1.064 74 M CA 3.747 59.082 55.300 0.058 0.000 1.102 74 M CB -0.709 31.965 32.600 0.124 0.000 1.369 74 M HN -0.347 7.919 8.290 0.173 0.128 0.408 75 A N -1.222 121.579 122.820 -0.031 0.000 1.969 75 A HA -0.113 4.177 4.320 -0.050 0.000 0.218 75 A C 1.698 179.218 177.584 -0.106 0.000 1.169 75 A CA 2.454 54.462 52.037 -0.048 0.000 0.635 75 A CB -0.746 18.249 19.000 -0.008 0.000 0.810 75 A HN -0.661 7.490 8.150 0.011 0.006 0.445 76 F N -0.187 119.568 119.950 -0.326 0.000 2.134 76 F HA -0.306 4.068 4.527 -0.255 0.000 0.299 76 F C 1.106 176.665 175.800 -0.400 0.000 1.097 76 F CA 2.761 60.524 58.000 -0.396 0.000 1.264 76 F CB 0.292 38.935 39.000 -0.596 0.000 1.001 76 F HN -0.826 7.317 8.300 -0.081 0.109 0.479 77 V N -3.036 116.581 119.914 -0.496 0.000 2.515 77 V HA -0.545 3.316 4.120 -0.433 0.000 0.250 77 V C 1.436 177.369 176.094 -0.268 0.000 1.058 77 V CA 4.451 66.530 62.300 -0.368 0.000 1.064 77 V CB -1.011 30.724 31.823 -0.147 0.000 0.675 77 V HN -0.477 7.412 8.190 -0.485 0.010 0.461 78 S N 0.802 116.376 115.700 -0.211 0.000 2.383 78 S HA -0.309 4.101 4.470 -0.100 0.000 0.227 78 S C 1.766 176.258 174.600 -0.180 0.000 1.026 78 S CA 3.320 61.435 58.200 -0.142 0.000 0.981 78 S CB -0.420 62.723 63.200 -0.096 0.000 0.818 78 S HN -0.778 7.299 8.310 -0.204 0.111 0.472 79 M N 2.712 122.158 119.600 -0.257 0.000 2.099 79 M HA -0.314 4.065 4.480 -0.167 0.000 0.262 79 M C 2.367 178.492 176.300 -0.292 0.000 1.067 79 M CA 4.047 59.196 55.300 -0.252 0.000 1.124 79 M CB 0.363 32.796 32.600 -0.279 0.000 1.353 79 M HN -0.601 7.513 8.290 -0.292 0.000 0.410 80 V N -0.905 118.727 119.914 -0.470 0.000 2.453 80 V HA -0.491 3.439 4.120 -0.317 0.000 0.247 80 V C 1.909 177.894 176.094 -0.182 0.000 1.048 80 V CA 3.984 66.048 62.300 -0.395 0.000 1.049 80 V CB -0.380 31.079 31.823 -0.606 0.000 0.672 80 V HN -0.301 7.490 8.190 -0.665 0.000 0.457 81 T N 2.230 116.700 114.554 -0.140 0.000 2.746 81 T HA -0.323 4.068 4.350 0.069 0.000 0.267 81 T C 1.943 176.667 174.700 0.040 0.000 1.039 81 T CA 5.151 67.251 62.100 -0.001 0.000 1.142 81 T CB -0.395 68.472 68.868 -0.001 0.000 0.866 81 T HN -0.253 7.848 8.240 -0.209 0.014 0.444 82 T N 3.128 117.672 114.554 -0.016 0.000 2.737 82 T HA -0.459 3.905 4.350 0.024 0.000 0.269 82 T C 1.253 175.996 174.700 0.072 0.000 1.040 82 T CA 4.978 67.084 62.100 0.009 0.000 1.142 82 T CB -0.684 68.154 68.868 -0.050 0.000 0.861 82 T HN -0.498 7.692 8.240 -0.073 0.007 0.456 83 A N 1.350 124.200 122.820 0.050 0.000 1.933 83 A HA -0.201 4.150 4.320 0.052 0.000 0.218 83 A C 1.633 179.386 177.584 0.282 0.000 1.175 83 A CA 2.993 55.100 52.037 0.116 0.000 0.628 83 A CB -1.141 17.925 19.000 0.110 0.000 0.814 83 A HN -0.459 7.564 8.150 -0.010 0.120 0.444 84 C N -1.419 118.060 119.300 0.298 0.000 2.425 84 C HA -0.519 4.281 4.460 0.566 0.000 0.277 84 C C 1.073 176.294 174.990 0.385 0.000 1.280 84 C CA 3.282 62.554 59.018 0.424 0.000 1.744 84 C CB -1.171 26.802 27.740 0.388 0.000 1.989 84 C HN -0.372 7.867 8.230 0.197 0.109 0.491 85 H N 2.548 121.730 119.070 0.187 0.000 2.352 85 H HA -0.386 4.282 4.556 0.187 0.000 0.299 85 H C 1.477 176.875 175.328 0.118 0.000 1.097 85 H CA 4.097 60.232 56.048 0.145 0.000 1.311 85 H CB -0.004 29.793 29.762 0.058 0.000 1.377 85 H HN -0.448 7.921 8.280 0.312 0.098 0.504 86 E N -1.737 118.530 120.200 0.112 0.000 2.077 86 E HA -0.354 3.974 4.350 -0.036 0.000 0.193 86 E C 2.564 179.030 176.600 -0.222 0.000 0.989 86 E CA 2.543 58.878 56.400 -0.109 0.000 0.800 86 E CB -0.240 29.301 29.700 -0.264 0.000 0.746 86 E HN -0.844 7.532 8.360 0.177 0.090 0.452 87 F N -2.101 117.886 119.950 0.061 0.000 2.187 87 F HA -0.223 4.308 4.527 0.006 0.000 0.295 87 F C 1.620 177.431 175.800 0.019 0.000 1.091 87 F CA 2.585 60.607 58.000 0.037 0.000 1.308 87 F CB 0.543 39.584 39.000 0.069 0.000 1.030 87 F HN -0.705 7.580 8.300 0.123 0.089 0.487 88 F N 0.510 120.536 119.950 0.127 0.000 2.660 88 F HA 0.055 4.615 4.527 0.055 0.000 0.342 88 F C -1.504 174.222 175.800 -0.122 0.000 1.195 88 F CA -2.132 55.886 58.000 0.030 0.000 1.300 88 F CB -1.038 38.000 39.000 0.063 0.000 1.616 88 F HN 0.813 9.160 8.300 0.402 0.194 0.592 89 E N 2.822 123.057 120.200 0.058 0.000 2.159 89 E HA -0.180 4.013 4.350 -0.261 0.000 0.272 89 E C 0.251 176.900 176.600 0.081 0.000 1.138 89 E CA 0.029 56.396 56.400 -0.055 0.000 0.915 89 E CB 0.198 29.860 29.700 -0.064 0.000 1.028 89 E HN -0.493 7.817 8.360 0.025 0.065 0.423 90 H N 6.092 125.187 119.070 0.043 0.000 2.387 90 H HA -0.239 4.432 4.556 0.192 0.000 0.299 90 H C -0.577 174.785 175.328 0.056 0.000 1.099 90 H CA 1.850 57.960 56.048 0.103 0.000 1.315 90 H CB 0.778 30.582 29.762 0.070 0.000 1.380 90 H HN 0.434 8.781 8.280 0.111 0.000 0.513 91 E N 0.000 120.260 120.200 0.100 0.000 2.725 91 E HA 0.000 4.393 4.350 0.071 0.000 0.291 91 E CA 0.000 56.427 56.400 0.045 0.000 0.976 91 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 91 E HN 0.000 8.440 8.360 0.148 0.009 0.440