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_B 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 4.465 4.480 -0.024 0.000 0.227 0 M C 0.000 176.291 176.300 -0.015 0.000 1.140 0 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 S N 0.641 116.332 115.700 -0.016 0.000 3.350 1 S HA -0.277 4.186 4.470 -0.011 0.000 0.341 1 S C 0.165 174.761 174.600 -0.007 0.000 1.176 1 S CA 1.176 59.369 58.200 -0.010 0.000 0.972 1 S CB -0.109 63.087 63.200 -0.008 0.000 0.953 1 S HN 0.442 8.739 8.310 -0.020 0.000 0.565 2 E N -0.372 119.823 120.200 -0.009 0.000 2.478 2 E HA -0.171 4.179 4.350 0.000 0.000 0.198 2 E C 1.233 177.834 176.600 0.001 0.000 1.046 2 E CA 0.868 57.266 56.400 -0.004 0.000 0.870 2 E CB -0.158 29.537 29.700 -0.007 0.000 0.818 2 E HN 0.243 8.532 8.360 -0.014 0.063 0.527 3 L N 0.426 121.648 121.223 -0.002 0.000 2.283 3 L HA -0.363 3.979 4.340 0.004 0.000 0.217 3 L C 0.811 177.688 176.870 0.012 0.000 1.104 3 L CA 2.552 57.394 54.840 0.003 0.000 0.772 3 L CB -0.460 41.599 42.059 -0.000 0.000 0.899 3 L HN -0.172 7.974 8.230 -0.007 0.080 0.439 4 E N -1.498 118.709 120.200 0.011 0.000 2.072 4 E HA -0.394 3.967 4.350 0.018 0.000 0.191 4 E C 1.906 178.520 176.600 0.024 0.000 0.985 4 E CA 3.128 59.538 56.400 0.017 0.000 0.801 4 E CB -0.296 29.412 29.700 0.013 0.000 0.750 4 E HN -0.453 7.862 8.360 0.007 0.049 0.452 5 K N -1.207 119.206 120.400 0.022 0.000 2.103 5 K HA -0.239 4.100 4.320 0.032 0.000 0.204 5 K C 2.280 178.901 176.600 0.036 0.000 1.052 5 K CA 2.733 59.037 56.287 0.028 0.000 0.945 5 K CB -0.098 32.415 32.500 0.021 0.000 0.722 5 K HN 0.094 8.253 8.250 0.016 0.100 0.443 6 A N -0.580 122.258 122.820 0.031 0.000 1.898 6 A HA -0.217 4.129 4.320 0.043 0.000 0.216 6 A C 2.288 179.905 177.584 0.055 0.000 1.181 6 A CA 3.011 55.071 52.037 0.039 0.000 0.620 6 A CB -0.794 18.223 19.000 0.027 0.000 0.819 6 A HN -0.465 7.698 8.150 0.022 0.000 0.442 7 M N -2.313 117.317 119.600 0.049 0.000 2.132 7 M HA -0.465 4.057 4.480 0.071 0.000 0.263 7 M C 2.009 178.354 176.300 0.076 0.000 1.065 7 M CA 4.233 59.570 55.300 0.062 0.000 1.122 7 M CB 0.114 32.742 32.600 0.047 0.000 1.365 7 M HN -0.442 7.871 8.290 0.038 0.000 0.411 8 V N -0.559 119.396 119.914 0.067 0.000 2.358 8 V HA -0.435 3.736 4.120 0.084 0.000 0.246 8 V C 1.890 178.041 176.094 0.095 0.000 1.047 8 V CA 4.079 66.426 62.300 0.079 0.000 1.035 8 V CB -0.795 31.067 31.823 0.064 0.000 0.658 8 V HN -0.566 7.657 8.190 0.055 0.000 0.452 9 A N -0.189 122.683 122.820 0.087 0.000 1.929 9 A HA -0.215 4.165 4.320 0.099 0.000 0.216 9 A C 1.941 179.595 177.584 0.118 0.000 1.176 9 A CA 3.061 55.155 52.037 0.096 0.000 0.628 9 A CB -0.659 18.389 19.000 0.079 0.000 0.816 9 A HN -0.396 7.799 8.150 0.074 0.000 0.444 10 L N -0.991 120.305 121.223 0.122 0.000 2.042 10 L HA -0.360 4.082 4.340 0.171 0.000 0.210 10 L C 1.899 178.867 176.870 0.164 0.000 1.076 10 L CA 3.694 58.627 54.840 0.156 0.000 0.749 10 L CB 0.100 42.248 42.059 0.148 0.000 0.893 10 L HN -0.384 7.910 8.230 0.107 0.000 0.432 11 I N -2.119 118.542 120.570 0.151 0.000 2.315 11 I HA -0.576 3.710 4.170 0.192 0.000 0.248 11 I C 1.399 177.544 176.117 0.046 0.000 1.117 11 I CA 4.175 65.559 61.300 0.140 0.000 1.404 11 I CB -0.453 37.643 38.000 0.160 0.000 1.071 11 I HN -0.719 7.567 8.210 0.140 0.008 0.419 12 D N 1.043 121.520 120.400 0.129 0.000 2.097 12 D HA -0.299 4.515 4.640 0.289 0.000 0.195 12 D C 2.457 178.848 176.300 0.152 0.000 0.989 12 D CA 3.378 57.486 54.000 0.179 0.000 0.827 12 D CB 0.032 40.923 40.800 0.152 0.000 0.966 12 D HN -0.655 7.698 8.370 0.135 0.097 0.456 13 V N -0.281 119.713 119.914 0.134 0.000 2.407 13 V HA -0.477 3.725 4.120 0.137 0.000 0.248 13 V C 1.451 177.590 176.094 0.074 0.000 1.055 13 V CA 3.414 65.795 62.300 0.134 0.000 1.049 13 V CB -0.030 31.892 31.823 0.166 0.000 0.662 13 V HN -0.646 7.626 8.190 0.137 0.000 0.455 14 F N 0.840 120.684 119.950 -0.177 0.000 2.161 14 F HA -0.480 3.711 4.527 -0.561 0.000 0.300 14 F C 1.140 176.821 175.800 -0.199 0.000 1.089 14 F CA 3.630 61.373 58.000 -0.428 0.000 1.282 14 F CB 0.165 38.705 39.000 -0.767 0.000 1.010 14 F HN -0.912 7.458 8.300 0.117 0.000 0.485 15 H N -3.105 116.119 119.070 0.256 0.000 2.491 15 H HA -0.332 4.359 4.556 0.225 0.000 0.290 15 H C 2.238 177.564 175.328 -0.003 0.000 1.050 15 H CA 1.984 58.138 56.048 0.177 0.000 1.309 15 H CB -0.107 29.783 29.762 0.213 0.000 1.392 15 H HN -0.435 7.789 8.280 0.054 0.089 0.554 16 Q N -0.047 119.803 119.800 0.083 0.000 2.096 16 Q HA -0.362 3.939 4.340 -0.066 0.000 0.204 16 Q C 1.316 177.146 176.000 -0.282 0.000 0.982 16 Q CA 2.908 58.664 55.803 -0.078 0.000 0.850 16 Q CB -0.005 28.704 28.738 -0.049 0.000 0.901 16 Q HN -0.188 7.967 8.270 0.109 0.180 0.422 17 Y N -4.788 115.379 120.300 -0.222 0.000 2.441 17 Y HA -0.004 4.447 4.550 -0.164 0.000 0.288 17 Y C 2.797 178.528 175.900 -0.283 0.000 1.118 17 Y CA 2.115 60.063 58.100 -0.254 0.000 1.215 17 Y CB 0.742 39.000 38.460 -0.336 0.000 1.118 17 Y HN -0.790 7.511 8.280 0.036 0.000 0.547 18 S N 1.909 117.447 115.700 -0.270 0.000 2.370 18 S HA -0.231 4.209 4.470 -0.242 -0.116 0.226 18 S C 2.164 176.743 174.600 -0.035 0.000 1.033 18 S CA 3.520 61.583 58.200 -0.228 0.000 1.011 18 S CB -0.374 62.654 63.200 -0.287 0.000 0.852 18 S HN -0.181 7.880 8.310 -0.415 0.000 0.457 19 G N -1.697 107.103 108.800 0.001 0.000 2.776 19 G HA2 -0.070 3.915 3.960 0.041 0.000 0.209 19 G HA3 -0.070 3.902 3.960 0.019 0.000 0.209 19 G C -0.343 174.542 174.900 -0.025 0.000 1.145 19 G CA 0.233 45.342 45.100 0.014 0.000 0.791 19 G HN -0.574 7.710 8.290 0.002 0.007 0.530 20 R N -0.762 119.705 120.500 -0.056 0.000 2.062 20 R HA -0.166 4.133 4.340 -0.069 0.000 0.229 20 R C 0.476 176.757 176.300 -0.031 0.000 1.128 20 R CA 1.986 58.048 56.100 -0.063 0.000 0.960 20 R CB 0.613 30.860 30.300 -0.089 0.000 0.855 20 R HN -0.424 7.595 8.270 -0.071 0.209 0.432 21 E N -2.702 117.486 120.200 -0.019 0.000 2.249 21 E HA 0.119 4.465 4.350 -0.006 0.000 0.263 21 E C -0.170 176.436 176.600 0.010 0.000 0.950 21 E CA -1.406 54.991 56.400 -0.006 0.000 0.827 21 E CB 2.184 31.881 29.700 -0.006 0.000 1.220 21 E HN -0.732 7.859 8.360 -0.025 -0.246 0.411 22 G N -0.214 108.595 108.800 0.015 0.000 2.532 22 G HA2 -0.302 3.675 3.960 0.029 0.000 0.222 22 G HA3 -0.302 3.673 3.960 0.026 0.000 0.222 22 G C 0.320 175.249 174.900 0.048 0.000 1.102 22 G CA 1.331 46.448 45.100 0.029 0.000 0.742 22 G HN 0.351 8.647 8.290 0.010 0.000 0.577 23 D N -0.286 120.139 120.400 0.042 0.000 2.848 23 D HA -0.072 4.619 4.640 0.085 0.000 0.232 23 D C -0.306 176.048 176.300 0.089 0.000 1.107 23 D CA 0.203 54.241 54.000 0.064 0.000 1.020 23 D CB -2.210 38.611 40.800 0.035 0.000 1.148 23 D HN 0.122 8.456 8.370 0.025 0.051 0.453 24 K N -1.728 118.744 120.400 0.120 0.000 2.057 24 K HA -0.240 4.282 4.320 0.131 -0.123 0.206 24 K C 0.759 177.534 176.600 0.292 0.000 1.050 24 K CA 2.484 58.871 56.287 0.166 0.000 0.935 24 K CB 0.119 32.704 32.500 0.142 0.000 0.715 24 K HN 0.289 8.514 8.250 0.106 0.090 0.439 25 H N -3.350 115.833 119.070 0.189 0.000 2.548 25 H HA -0.112 4.630 4.556 0.311 0.000 0.265 25 H C -1.553 173.946 175.328 0.285 0.000 0.969 25 H CA 0.732 56.925 56.048 0.241 0.000 1.155 25 H CB 0.508 30.357 29.762 0.146 0.000 1.394 25 H HN 0.215 8.679 8.280 0.306 0.000 0.570 26 K N -5.644 114.849 120.400 0.154 0.000 2.495 26 K HA 0.190 4.566 4.320 0.093 0.000 0.268 26 K C -2.024 174.621 176.600 0.075 0.000 1.008 26 K CA -1.911 54.436 56.287 0.099 0.000 0.882 26 K CB 3.194 35.749 32.500 0.092 0.000 1.443 26 K HN -1.038 7.157 8.250 0.189 0.168 0.447 27 L N 0.057 121.305 121.223 0.042 0.000 2.356 27 L HA 0.354 4.823 4.340 -0.087 -0.181 0.277 27 L C -1.626 175.229 176.870 -0.026 0.000 0.996 27 L CA -1.332 53.476 54.840 -0.052 0.000 0.822 27 L CB 3.613 45.593 42.059 -0.131 0.000 1.256 27 L HN 0.094 8.369 8.230 0.075 0.000 0.413 28 K N 2.531 122.909 120.400 -0.035 0.000 2.118 28 K HA 0.231 4.545 4.320 -0.010 0.000 0.267 28 K C 1.316 177.889 176.600 -0.045 0.000 0.991 28 K CA -0.950 55.323 56.287 -0.024 0.000 0.916 28 K CB 2.244 34.735 32.500 -0.014 0.000 1.041 28 K HN 0.148 8.370 8.250 -0.046 0.000 0.455 29 K N 4.530 124.906 120.400 -0.040 0.000 2.293 29 K HA -0.411 3.864 4.320 -0.075 0.000 0.204 29 K C 1.612 178.175 176.600 -0.062 0.000 1.045 29 K CA 3.500 59.752 56.287 -0.057 0.000 0.933 29 K CB -0.676 31.798 32.500 -0.044 0.000 0.736 29 K HN 0.049 8.283 8.250 -0.027 0.000 0.463 30 S N -0.613 115.059 115.700 -0.047 0.000 2.348 30 S HA -0.261 4.184 4.470 -0.041 0.000 0.219 30 S C 1.724 176.294 174.600 -0.049 0.000 1.033 30 S CA 3.170 61.346 58.200 -0.041 0.000 0.974 30 S CB -0.378 62.807 63.200 -0.025 0.000 0.868 30 S HN -0.066 8.157 8.310 -0.037 0.065 0.459 31 E N 2.025 122.193 120.200 -0.053 0.000 2.150 31 E HA -0.241 4.097 4.350 -0.021 0.000 0.193 31 E C 2.096 178.623 176.600 -0.122 0.000 0.985 31 E CA 2.649 59.014 56.400 -0.058 0.000 0.814 31 E CB -0.092 29.569 29.700 -0.064 0.000 0.752 31 E HN -0.768 7.492 8.360 -0.048 0.072 0.466 32 L N -0.280 120.856 121.223 -0.147 0.000 2.042 32 L HA -0.344 3.832 4.340 -0.272 0.000 0.210 32 L C 1.047 177.785 176.870 -0.219 0.000 1.076 32 L CA 3.260 57.977 54.840 -0.205 0.000 0.749 32 L CB -0.209 41.753 42.059 -0.161 0.000 0.893 32 L HN 0.710 8.741 8.230 -0.112 0.132 0.432 33 K N -1.227 119.080 120.400 -0.154 0.000 2.103 33 K HA -0.430 3.802 4.320 -0.147 0.000 0.207 33 K C 1.611 178.124 176.600 -0.145 0.000 1.048 33 K CA 4.055 60.262 56.287 -0.134 0.000 0.930 33 K CB -0.539 31.911 32.500 -0.083 0.000 0.716 33 K HN -0.641 7.451 8.250 -0.121 0.085 0.444 34 E N -1.561 118.570 120.200 -0.115 0.000 2.110 34 E HA -0.313 4.045 4.350 0.014 0.000 0.193 34 E C 2.579 178.956 176.600 -0.372 0.000 0.988 34 E CA 2.916 59.296 56.400 -0.034 0.000 0.804 34 E CB -0.806 28.996 29.700 0.170 0.000 0.745 34 E HN -0.610 7.602 8.360 -0.092 0.092 0.458 35 L N 0.307 121.024 121.223 -0.843 0.000 2.017 35 L HA -0.315 1.881 4.340 -3.574 0.000 0.208 35 L C 2.381 178.860 176.870 -0.652 0.000 1.073 35 L CA 3.245 57.151 54.840 -1.558 0.000 0.745 35 L CB 0.071 41.529 42.059 -1.002 0.000 0.894 35 L HN -0.674 7.146 8.230 -0.529 0.093 0.432 36 I N -1.877 118.489 120.570 -0.341 0.000 2.233 36 I HA -0.554 3.571 4.170 -0.076 0.000 0.243 36 I C 2.320 178.374 176.117 -0.104 0.000 1.093 36 I CA 4.122 65.334 61.300 -0.146 0.000 1.380 36 I CB -0.246 37.681 38.000 -0.122 0.000 1.067 36 I HN -0.269 7.736 8.210 -0.341 0.000 0.413 37 N N -1.118 117.518 118.700 -0.106 0.000 2.142 37 N HA -0.320 4.387 4.740 -0.055 0.000 0.186 37 N C 0.899 176.397 175.510 -0.021 0.000 1.023 37 N CA 3.622 56.639 53.050 -0.056 0.000 0.852 37 N CB 0.371 38.831 38.487 -0.045 0.000 0.998 37 N HN 0.464 8.642 8.380 -0.136 0.121 0.424 38 N N -1.978 116.731 118.700 0.014 0.000 2.439 38 N HA -0.086 4.697 4.740 0.071 0.000 0.176 38 N C 1.661 177.270 175.510 0.164 0.000 1.029 38 N CA 1.936 55.053 53.050 0.112 0.000 0.886 38 N CB 1.097 39.718 38.487 0.225 0.000 1.057 38 N HN -0.233 8.026 8.380 -0.028 0.105 0.437 39 E N -0.339 119.952 120.200 0.152 0.000 2.072 39 E HA -0.235 4.295 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 2.101 58.624 56.400 0.205 0.000 0.801 39 E CB 0.329 30.090 29.700 0.103 0.000 0.750 39 E HN -0.593 7.660 8.360 -0.018 0.096 0.452 40 L N -0.441 120.842 121.223 0.100 0.000 2.719 40 L HA 0.176 4.661 4.340 0.241 0.000 0.236 40 L C -0.799 176.103 176.870 0.054 0.000 1.285 40 L CA -1.367 53.545 54.840 0.121 0.000 1.222 40 L CB -1.708 40.367 42.059 0.027 0.000 1.493 40 L HN -0.800 7.450 8.230 0.034 0.000 0.415 41 S N -0.764 114.976 115.700 0.067 0.000 2.370 41 S HA -0.276 4.234 4.470 -0.132 -0.119 0.226 41 S C 0.565 174.950 174.600 -0.359 0.000 1.033 41 S CA 2.144 60.289 58.200 -0.091 0.000 1.011 41 S CB 0.751 63.983 63.200 0.054 0.000 0.852 41 S HN -0.693 7.641 8.310 0.133 0.055 0.457 42 H N -3.212 115.914 119.070 0.093 0.000 3.794 42 H HA 0.127 4.711 4.556 0.046 0.000 0.258 42 H C -0.100 175.309 175.328 0.136 0.000 1.120 42 H CA 0.090 56.184 56.048 0.077 0.000 1.166 42 H CB 1.633 31.428 29.762 0.055 0.000 1.517 42 H HN -0.050 8.362 8.280 0.231 0.007 0.615 43 F N 0.780 120.780 119.950 0.083 0.000 2.134 43 F HA -0.238 4.301 4.527 0.020 0.000 0.299 43 F C -0.983 174.809 175.800 -0.013 0.000 1.097 43 F CA 1.127 59.145 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 -0.150 8.372 8.300 0.370 0.000 0.479 44 L N -3.041 118.128 121.223 -0.089 0.000 2.371 44 L HA 0.227 4.417 4.340 -0.249 0.000 0.262 44 L C -1.640 175.169 176.870 -0.101 0.000 1.006 44 L CA -1.273 53.435 54.840 -0.220 0.000 0.818 44 L CB 3.416 45.280 42.059 -0.324 0.000 1.354 44 L HN -0.940 7.304 8.230 0.025 0.000 0.415 45 E N 1.758 121.906 120.200 -0.086 0.000 2.491 45 E HA -0.197 4.119 4.350 -0.058 0.000 0.250 45 E C -0.294 176.272 176.600 -0.057 0.000 1.061 45 E CA 0.380 56.745 56.400 -0.058 0.000 0.942 45 E CB -0.066 29.612 29.700 -0.037 0.000 0.957 45 E HN 0.207 8.509 8.360 -0.097 0.000 0.480 46 E N 3.695 123.854 120.200 -0.069 0.000 2.447 46 E HA -0.207 4.108 4.350 -0.059 0.000 0.259 46 E C -0.777 175.795 176.600 -0.047 0.000 1.196 46 E CA 0.695 57.056 56.400 -0.064 0.000 0.995 46 E CB 0.829 30.478 29.700 -0.084 0.000 0.974 46 E HN -0.134 8.174 8.360 -0.086 0.000 0.465 47 I N -1.131 119.412 120.570 -0.044 0.000 2.385 47 I HA -0.024 4.128 4.170 -0.030 0.000 0.294 47 I C -0.053 176.045 176.117 -0.033 0.000 0.988 47 I CA -0.716 60.562 61.300 -0.036 0.000 1.265 47 I CB -0.671 37.304 38.000 -0.042 0.000 1.388 47 I HN 0.282 8.462 8.210 -0.049 0.000 0.480 48 K N 2.807 123.191 120.400 -0.026 0.000 2.360 48 K HA 0.104 4.410 4.320 -0.023 0.000 0.196 48 K C -0.217 176.372 176.600 -0.019 0.000 1.049 48 K CA -0.549 55.725 56.287 -0.022 0.000 1.049 48 K CB 0.935 33.424 32.500 -0.017 0.000 0.881 48 K HN 0.235 8.471 8.250 -0.023 0.000 0.542 49 E N -0.654 119.534 120.200 -0.020 0.000 2.340 49 E HA 0.177 4.517 4.350 -0.017 0.000 0.273 49 E C -0.028 176.559 176.600 -0.023 0.000 0.891 49 E CA -0.991 55.398 56.400 -0.018 0.000 0.757 49 E CB 2.531 32.223 29.700 -0.014 0.000 1.231 49 E HN -0.418 7.929 8.360 -0.022 0.000 0.439 50 Q N 1.633 121.420 119.800 -0.022 0.000 2.291 50 Q HA -0.328 3.992 4.340 -0.033 0.000 0.205 50 Q C 1.633 177.618 176.000 -0.025 0.000 0.970 50 Q CA 3.177 58.965 55.803 -0.026 0.000 0.876 50 Q CB 0.269 28.994 28.738 -0.022 0.000 0.935 50 Q HN 0.643 8.902 8.270 -0.018 0.000 0.455 51 E N -1.154 119.034 120.200 -0.019 0.000 2.110 51 E HA -0.266 4.074 4.350 -0.016 0.000 0.193 51 E C 1.979 178.568 176.600 -0.019 0.000 0.988 51 E CA 2.803 59.193 56.400 -0.017 0.000 0.804 51 E CB -1.006 28.687 29.700 -0.012 0.000 0.745 51 E HN 0.464 8.782 8.360 -0.017 0.032 0.458 52 V N 0.236 120.139 119.914 -0.020 0.000 2.407 52 V HA -0.356 3.756 4.120 -0.012 0.000 0.248 52 V C 2.113 178.189 176.094 -0.030 0.000 1.055 52 V CA 3.391 65.680 62.300 -0.019 0.000 1.049 52 V CB -0.666 31.146 31.823 -0.017 0.000 0.662 52 V HN -0.698 7.480 8.190 -0.019 0.000 0.455 53 V N 0.150 120.038 119.914 -0.043 0.000 2.427 53 V HA -0.441 3.629 4.120 -0.084 0.000 0.248 53 V C 2.098 178.159 176.094 -0.056 0.000 1.051 53 V CA 4.034 66.295 62.300 -0.066 0.000 1.048 53 V CB -1.093 30.686 31.823 -0.073 0.000 0.666 53 V HN -0.708 7.369 8.190 -0.039 0.090 0.456 54 D N -0.370 120.007 120.400 -0.038 0.000 2.144 54 D HA -0.261 4.359 4.640 -0.032 0.000 0.200 54 D C 2.100 178.386 176.300 -0.023 0.000 0.978 54 D CA 3.342 57.325 54.000 -0.029 0.000 0.833 54 D CB -0.059 40.729 40.800 -0.020 0.000 0.961 54 D HN -0.442 7.798 8.370 -0.033 0.111 0.470 55 K N -0.088 120.301 120.400 -0.019 0.000 2.057 55 K HA -0.260 4.055 4.320 -0.007 0.000 0.206 55 K C 2.238 178.833 176.600 -0.009 0.000 1.050 55 K CA 2.853 59.134 56.287 -0.010 0.000 0.935 55 K CB -0.023 32.475 32.500 -0.005 0.000 0.715 55 K HN -0.503 7.630 8.250 -0.020 0.105 0.439 56 V N 0.385 120.288 119.914 -0.019 0.000 2.407 56 V HA -0.400 3.729 4.120 0.015 0.000 0.248 56 V C 2.126 178.200 176.094 -0.034 0.000 1.055 56 V CA 4.254 66.541 62.300 -0.020 0.000 1.049 56 V CB -0.350 31.433 31.823 -0.067 0.000 0.662 56 V HN -0.240 7.855 8.190 -0.027 0.079 0.455 57 M N -2.177 117.397 119.600 -0.044 0.000 2.296 57 M HA -0.246 4.208 4.480 -0.042 0.000 0.265 57 M C 2.066 178.358 176.300 -0.013 0.000 1.064 57 M CA 2.186 57.465 55.300 -0.034 0.000 1.109 57 M CB -1.450 31.129 32.600 -0.035 0.000 1.396 57 M HN -0.106 8.038 8.290 -0.046 0.118 0.430 58 E N -0.529 119.666 120.200 -0.008 0.000 2.110 58 E HA -0.335 4.015 4.350 0.000 0.000 0.193 58 E C 1.060 177.663 176.600 0.005 0.000 0.988 58 E CA 3.219 59.618 56.400 -0.000 0.000 0.804 58 E CB -0.189 29.512 29.700 0.000 0.000 0.745 58 E HN -0.589 7.612 8.360 -0.011 0.152 0.458 59 T N -1.146 113.413 114.554 0.009 0.000 2.937 59 T HA -0.141 4.218 4.350 0.015 0.000 0.260 59 T C 1.281 175.993 174.700 0.021 0.000 1.051 59 T CA 3.156 65.267 62.100 0.018 0.000 1.141 59 T CB 0.351 69.236 68.868 0.029 0.000 0.879 59 T HN -0.815 7.336 8.240 0.006 0.092 0.459 60 L N -1.570 119.661 121.223 0.013 0.000 2.446 60 L HA -0.034 4.324 4.340 0.029 0.000 0.219 60 L C 0.242 177.120 176.870 0.014 0.000 1.116 60 L CA 1.003 55.850 54.840 0.013 0.000 0.844 60 L CB 0.887 42.930 42.059 -0.026 0.000 0.970 60 L HN 0.157 8.200 8.230 0.002 0.188 0.457 61 D N -0.155 120.250 120.400 0.008 0.000 2.801 61 D HA 0.022 4.673 4.640 0.018 0.000 0.232 61 D C 0.798 177.110 176.300 0.019 0.000 1.128 61 D CA -0.898 53.110 54.000 0.013 0.000 1.003 61 D CB -1.649 39.155 40.800 0.006 0.000 1.110 61 D HN 0.484 8.690 8.370 0.003 0.166 0.477 62 E N 2.216 122.431 120.200 0.025 0.000 2.077 62 E HA -0.295 4.068 4.350 0.021 0.000 0.193 62 E C 0.781 177.397 176.600 0.026 0.000 0.989 62 E CA 2.335 58.750 56.400 0.026 0.000 0.800 62 E CB 0.072 29.791 29.700 0.031 0.000 0.746 62 E HN 0.308 8.804 8.360 0.029 -0.118 0.452 63 D N -5.166 115.252 120.400 0.031 0.000 2.349 63 D HA -0.059 4.598 4.640 0.029 0.000 0.224 63 D C 0.747 177.063 176.300 0.026 0.000 1.029 63 D CA -0.639 53.380 54.000 0.031 0.000 0.879 63 D CB -0.773 40.051 40.800 0.040 0.000 0.906 63 D HN -0.671 7.917 8.370 0.035 -0.198 0.528 64 G N -0.212 108.602 108.800 0.022 0.000 2.221 64 G HA2 -0.325 3.813 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 0.316 175.227 174.900 0.018 0.000 1.041 64 G CA 1.092 46.203 45.100 0.017 0.000 0.807 64 G HN -0.429 7.695 8.290 0.022 0.178 0.502 65 D N -1.651 118.762 120.400 0.022 0.000 2.398 65 D HA 0.042 4.695 4.640 0.022 0.000 0.210 65 D C 0.500 176.811 176.300 0.019 0.000 1.094 65 D CA -1.771 52.243 54.000 0.024 0.000 0.839 65 D CB -0.123 40.697 40.800 0.034 0.000 0.963 65 D HN 0.109 8.961 8.370 0.024 -0.468 0.506 66 G N -1.053 107.755 108.800 0.013 0.000 2.184 66 G HA2 -0.412 3.609 3.960 0.000 0.000 0.264 66 G HA3 -0.412 3.551 3.960 0.004 0.000 0.264 66 G C -1.521 173.381 174.900 0.004 0.000 0.975 66 G CA 0.523 45.626 45.100 0.005 0.000 0.642 66 G HN 0.210 9.064 8.290 0.013 -0.556 0.536 67 E N -0.650 119.558 120.200 0.014 0.000 2.275 67 E HA 0.622 5.036 4.350 0.003 -0.061 0.270 67 E C -1.335 175.284 176.600 0.032 0.000 0.882 67 E CA -2.051 54.360 56.400 0.017 0.000 0.758 67 E CB 3.856 33.573 29.700 0.028 0.000 1.195 67 E HN 0.124 8.919 8.360 0.020 -0.423 0.419 68 C N 2.538 121.860 119.300 0.036 0.000 2.285 68 C HA 0.203 4.917 4.460 0.063 -0.216 0.335 68 C C -0.107 174.951 174.990 0.113 0.000 1.267 68 C CA -2.331 56.730 59.018 0.071 0.000 1.762 68 C CB 1.323 29.109 27.740 0.077 0.000 2.365 68 C HN 0.370 8.611 8.230 0.019 0.000 0.527 69 D N 4.551 125.015 120.400 0.106 0.000 2.398 69 D HA 0.136 4.828 4.640 0.087 0.000 0.247 69 D C 0.689 177.082 176.300 0.155 0.000 1.227 69 D CA -0.410 53.648 54.000 0.097 0.000 0.980 69 D CB 0.924 41.754 40.800 0.050 0.000 1.106 69 D HN 0.207 8.980 8.370 0.089 -0.350 0.493 70 F N 1.916 121.810 119.950 -0.094 0.000 2.111 70 F HA -0.538 3.642 4.527 -0.578 0.000 0.300 70 F C 1.207 176.929 175.800 -0.129 0.000 1.088 70 F CA 5.108 62.892 58.000 -0.360 0.000 1.243 70 F CB 0.574 39.221 39.000 -0.589 0.000 0.996 70 F HN 0.133 8.462 8.300 0.048 0.000 0.483 71 Q N -1.385 118.539 119.800 0.207 0.000 2.020 71 Q HA -0.400 4.048 4.340 0.181 0.000 0.202 71 Q C 1.740 177.816 176.000 0.127 0.000 0.982 71 Q CA 4.044 59.940 55.803 0.155 0.000 0.838 71 Q CB -0.643 28.156 28.738 0.101 0.000 0.899 71 Q HN 0.346 8.709 8.270 0.164 0.005 0.423 72 E N -1.296 118.977 120.200 0.122 0.000 2.077 72 E HA -0.323 4.072 4.350 0.076 0.000 0.193 72 E C 2.410 179.087 176.600 0.128 0.000 0.989 72 E CA 2.764 59.227 56.400 0.105 0.000 0.800 72 E CB -0.430 29.327 29.700 0.095 0.000 0.746 72 E HN 0.064 8.431 8.360 0.121 0.066 0.452 73 F N 1.180 121.159 119.950 0.049 0.000 2.293 73 F HA -0.274 4.306 4.527 0.089 0.000 0.300 73 F C 1.022 176.876 175.800 0.089 0.000 1.086 73 F CA 3.007 61.053 58.000 0.076 0.000 1.375 73 F CB 0.519 39.592 39.000 0.122 0.000 1.045 73 F HN 0.179 8.657 8.300 0.296 0.000 0.516 74 M N -1.679 117.994 119.600 0.122 0.000 2.149 74 M HA -0.510 4.029 4.480 0.099 0.000 0.261 74 M C 2.026 178.299 176.300 -0.047 0.000 1.064 74 M CA 3.740 59.077 55.300 0.061 0.000 1.102 74 M CB -0.718 31.957 32.600 0.126 0.000 1.369 74 M HN -0.352 7.915 8.290 0.176 0.128 0.408 75 A N -1.222 121.580 122.820 -0.030 0.000 1.968 75 A HA -0.113 4.178 4.320 -0.049 0.000 0.217 75 A C 1.698 179.220 177.584 -0.105 0.000 1.169 75 A CA 2.455 54.463 52.037 -0.047 0.000 0.638 75 A CB -0.743 18.253 19.000 -0.007 0.000 0.812 75 A HN -0.663 7.489 8.150 0.013 0.006 0.446 76 F N -0.158 119.598 119.950 -0.324 0.000 2.134 76 F HA -0.310 4.065 4.527 -0.254 0.000 0.299 76 F C 0.966 176.527 175.800 -0.399 0.000 1.097 76 F CA 2.797 60.560 58.000 -0.395 0.000 1.264 76 F CB 0.309 38.954 39.000 -0.592 0.000 1.001 76 F HN -0.792 7.352 8.300 -0.078 0.108 0.479 77 V N -2.290 117.330 119.914 -0.491 0.000 2.515 77 V HA -0.476 3.385 4.120 -0.432 0.000 0.250 77 V C 1.373 177.308 176.094 -0.266 0.000 1.058 77 V CA 4.284 66.365 62.300 -0.365 0.000 1.064 77 V CB -1.214 30.523 31.823 -0.144 0.000 0.675 77 V HN -0.456 7.436 8.190 -0.480 0.010 0.461 78 S N -0.432 115.142 115.700 -0.209 0.000 2.383 78 S HA -0.334 4.076 4.470 -0.100 0.000 0.227 78 S C 2.003 176.496 174.600 -0.179 0.000 1.026 78 S CA 3.050 61.166 58.200 -0.141 0.000 0.981 78 S CB -0.400 62.743 63.200 -0.095 0.000 0.818 78 S HN -0.824 7.253 8.310 -0.202 0.111 0.472 79 M N 2.050 121.496 119.600 -0.257 0.000 2.099 79 M HA -0.328 4.052 4.480 -0.167 0.000 0.262 79 M C 2.098 178.223 176.300 -0.291 0.000 1.067 79 M CA 3.810 58.959 55.300 -0.251 0.000 1.124 79 M CB 0.390 32.824 32.600 -0.276 0.000 1.353 79 M HN -0.617 7.497 8.290 -0.292 0.000 0.410 80 V N -0.943 118.689 119.914 -0.470 0.000 2.427 80 V HA -0.428 3.502 4.120 -0.316 0.000 0.248 80 V C 1.908 177.893 176.094 -0.182 0.000 1.051 80 V CA 4.279 66.344 62.300 -0.393 0.000 1.048 80 V CB -0.735 30.726 31.823 -0.602 0.000 0.666 80 V HN -0.273 7.517 8.190 -0.665 0.000 0.456 81 T N 2.228 116.698 114.554 -0.139 0.000 2.720 81 T HA -0.345 4.047 4.350 0.069 0.000 0.268 81 T C 1.932 176.656 174.700 0.040 0.000 1.037 81 T CA 5.107 67.207 62.100 -0.001 0.000 1.144 81 T CB -0.496 68.371 68.868 -0.001 0.000 0.864 81 T HN -0.245 7.856 8.240 -0.209 0.014 0.444 82 T N 3.087 117.632 114.554 -0.016 0.000 2.737 82 T HA -0.453 3.912 4.350 0.024 0.000 0.269 82 T C 1.244 175.987 174.700 0.071 0.000 1.040 82 T CA 4.910 67.016 62.100 0.009 0.000 1.142 82 T CB -0.722 68.116 68.868 -0.050 0.000 0.861 82 T HN -0.503 7.687 8.240 -0.073 0.007 0.456 83 A N 1.370 124.220 122.820 0.049 0.000 1.908 83 A HA -0.219 4.132 4.320 0.051 0.000 0.218 83 A C 1.654 179.406 177.584 0.281 0.000 1.181 83 A CA 2.982 55.088 52.037 0.115 0.000 0.627 83 A CB -1.142 17.924 19.000 0.109 0.000 0.818 83 A HN -0.423 7.599 8.150 -0.011 0.122 0.445 84 C N -1.118 118.360 119.300 0.297 0.000 2.413 84 C HA -0.475 4.322 4.460 0.562 0.000 0.277 84 C C 1.112 176.332 174.990 0.384 0.000 1.265 84 C CA 3.366 62.637 59.018 0.422 0.000 1.752 84 C CB -1.764 26.207 27.740 0.385 0.000 1.998 84 C HN -0.371 7.867 8.230 0.197 0.110 0.489 85 H N 2.493 121.674 119.070 0.185 0.000 2.353 85 H HA -0.373 4.295 4.556 0.186 0.000 0.300 85 H C 1.582 176.980 175.328 0.117 0.000 1.090 85 H CA 4.140 60.274 56.048 0.144 0.000 1.327 85 H CB -0.009 29.787 29.762 0.057 0.000 1.383 85 H HN -0.454 7.916 8.280 0.311 0.097 0.508 86 E N -1.740 118.527 120.200 0.112 0.000 2.077 86 E HA -0.356 3.973 4.350 -0.035 0.000 0.193 86 E C 2.562 179.030 176.600 -0.221 0.000 0.989 86 E CA 2.548 58.883 56.400 -0.108 0.000 0.800 86 E CB -0.237 29.304 29.700 -0.265 0.000 0.746 86 E HN -0.844 7.534 8.360 0.177 0.088 0.452 87 F N -2.130 117.857 119.950 0.061 0.000 2.234 87 F HA -0.224 4.308 4.527 0.007 0.000 0.296 87 F C 1.615 177.427 175.800 0.020 0.000 1.089 87 F CA 2.581 60.603 58.000 0.037 0.000 1.343 87 F CB 0.544 39.586 39.000 0.069 0.000 1.040 87 F HN -0.705 7.579 8.300 0.121 0.089 0.498 88 F N 0.519 120.545 119.950 0.127 0.000 2.660 88 F HA 0.055 4.616 4.527 0.055 0.000 0.342 88 F C -1.505 174.222 175.800 -0.121 0.000 1.195 88 F CA -2.132 55.886 58.000 0.030 0.000 1.300 88 F CB -1.034 38.004 39.000 0.063 0.000 1.616 88 F HN 0.813 9.160 8.300 0.403 0.194 0.592 89 E N 2.858 123.093 120.200 0.059 0.000 2.159 89 E HA -0.178 4.016 4.350 -0.260 0.000 0.272 89 E C 0.247 176.896 176.600 0.082 0.000 1.138 89 E CA 0.019 56.387 56.400 -0.054 0.000 0.915 89 E CB 0.198 29.860 29.700 -0.064 0.000 1.028 89 E HN -0.489 7.823 8.360 0.026 0.064 0.423 90 H N 6.090 125.186 119.070 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 1.847 57.956 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 0.430 8.777 8.280 0.111 0.000 0.513 91 E N 0.000 120.256 120.200 0.093 0.000 2.725 91 E HA 0.000 4.390 4.350 0.067 0.000 0.291 91 E CA 0.000 56.423 56.400 0.039 0.000 0.976 91 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 91 E HN 0.000 8.438 8.360 0.145 0.009 0.440