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 1wa8_9_A DATA FIRST_RESID 1 DATA SEQUENCE AEMKTDAATL AQEAGNFERI SGDLKTQIDQ VESTAGSLQG QWRGAAGTAA DATA SEQUENCE QAAVVRFQEA ANKQKQELDE ISTNIRQAGV QYSRADEEQQ QALSSQMGF 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 4.317 4.320 -0.006 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 E N -0.764 119.432 120.200 -0.006 0.000 1.998 2 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 2 E C 0.128 176.725 176.600 -0.004 0.000 1.003 2 E CA 1.397 57.795 56.400 -0.003 0.000 0.829 2 E CB 0.673 30.372 29.700 -0.002 0.000 0.777 2 E HN 0.249 8.604 8.360 -0.008 0.000 0.460 3 M N -4.671 114.924 119.600 -0.008 0.000 2.727 3 M HA 0.131 4.607 4.480 -0.006 0.000 0.300 3 M C -1.854 174.436 176.300 -0.015 0.000 1.246 3 M CA -0.416 54.879 55.300 -0.009 0.000 0.835 3 M CB 3.715 36.312 32.600 -0.005 0.000 1.755 3 M HN -0.295 7.988 8.290 -0.012 0.000 0.473 4 K N -3.929 116.462 120.400 -0.015 0.000 2.354 4 K HA 0.038 4.345 4.320 -0.022 0.000 0.194 4 K C -0.338 176.247 176.600 -0.026 0.000 1.045 4 K CA 0.996 57.271 56.287 -0.020 0.000 1.026 4 K CB 0.406 32.896 32.500 -0.017 0.000 0.866 4 K HN 0.167 8.410 8.250 -0.011 0.000 0.530 5 T N -5.463 109.079 114.554 -0.021 0.000 3.014 5 T HA 0.054 4.387 4.350 -0.030 0.000 0.250 5 T C -0.319 174.365 174.700 -0.027 0.000 1.060 5 T CA -0.455 61.632 62.100 -0.022 0.000 1.040 5 T CB -0.050 68.811 68.868 -0.011 0.000 0.971 5 T HN -0.550 7.681 8.240 -0.015 0.000 0.497 6 D N 1.259 121.642 120.400 -0.028 0.000 2.629 6 D HA -0.293 4.339 4.640 -0.014 0.000 0.228 6 D C 1.065 177.305 176.300 -0.100 0.000 1.127 6 D CA 1.073 55.047 54.000 -0.043 0.000 0.855 6 D CB 0.642 41.415 40.800 -0.044 0.000 1.180 6 D HN -0.283 8.074 8.370 -0.022 0.000 0.484 7 A N 4.936 127.651 122.820 -0.176 0.000 2.019 7 A HA -0.379 3.833 4.320 -0.180 0.000 0.219 7 A C 0.845 178.237 177.584 -0.319 0.000 1.164 7 A CA 3.549 55.399 52.037 -0.310 0.000 0.644 7 A CB 0.077 18.673 19.000 -0.674 0.000 0.805 7 A HN 0.599 8.663 8.150 -0.143 0.000 0.449 8 A N -2.305 120.344 122.820 -0.285 0.000 1.872 8 A HA -0.202 3.987 4.320 -0.219 0.000 0.214 8 A C 1.659 179.174 177.584 -0.114 0.000 1.187 8 A CA 2.717 54.638 52.037 -0.194 0.000 0.614 8 A CB -1.244 17.672 19.000 -0.141 0.000 0.826 8 A HN 0.034 8.005 8.150 -0.259 0.024 0.442 9 T N -0.280 114.220 114.554 -0.091 0.000 2.867 9 T HA -0.239 4.082 4.350 -0.048 0.000 0.268 9 T C 1.780 176.445 174.700 -0.059 0.000 1.057 9 T CA 2.927 64.991 62.100 -0.059 0.000 1.136 9 T CB -0.264 68.576 68.868 -0.045 0.000 0.874 9 T HN -0.170 7.939 8.240 -0.094 0.075 0.466 10 L N 0.609 121.786 121.223 -0.076 0.000 2.044 10 L HA -0.326 3.978 4.340 -0.061 0.000 0.205 10 L C 1.827 178.661 176.870 -0.059 0.000 1.075 10 L CA 3.321 58.119 54.840 -0.070 0.000 0.747 10 L CB -0.540 41.473 42.059 -0.077 0.000 0.903 10 L HN 0.441 8.410 8.230 -0.096 0.202 0.435 11 A N -1.912 120.862 122.820 -0.076 0.000 2.015 11 A HA -0.355 3.946 4.320 -0.032 0.000 0.219 11 A C 2.099 179.666 177.584 -0.028 0.000 1.163 11 A CA 2.967 54.972 52.037 -0.052 0.000 0.646 11 A CB -1.021 17.930 19.000 -0.081 0.000 0.806 11 A HN 0.352 8.323 8.150 -0.111 0.113 0.448 12 Q N -3.000 116.778 119.800 -0.036 0.000 2.124 12 Q HA -0.286 4.045 4.340 -0.015 0.000 0.202 12 Q C 1.603 177.603 176.000 -0.001 0.000 0.977 12 Q CA 3.242 59.034 55.803 -0.019 0.000 0.850 12 Q CB 0.111 28.834 28.738 -0.025 0.000 0.901 12 Q HN -0.221 7.896 8.270 -0.053 0.121 0.429 13 E N -2.671 117.527 120.200 -0.002 0.000 2.251 13 E HA 0.023 4.390 4.350 0.028 0.000 0.194 13 E C 1.539 178.170 176.600 0.052 0.000 0.964 13 E CA 0.996 57.407 56.400 0.018 0.000 0.868 13 E CB 0.578 30.277 29.700 -0.001 0.000 0.828 13 E HN -0.677 7.561 8.360 -0.018 0.112 0.481 14 A N 0.097 122.934 122.820 0.029 0.000 1.865 14 A HA -0.177 4.191 4.320 0.081 0.000 0.217 14 A C 2.096 179.761 177.584 0.134 0.000 1.191 14 A CA 3.215 55.294 52.037 0.070 0.000 0.623 14 A CB -0.630 18.379 19.000 0.014 0.000 0.826 14 A HN 1.032 9.041 8.150 -0.004 0.138 0.444 15 G N -2.975 105.868 108.800 0.071 0.000 2.475 15 G HA2 -0.418 3.564 3.960 0.036 0.000 0.220 15 G HA3 -0.418 3.579 3.960 0.061 0.000 0.220 15 G C 0.901 175.842 174.900 0.068 0.000 1.125 15 G CA 2.150 47.286 45.100 0.060 0.000 0.755 15 G HN 0.303 8.492 8.290 0.038 0.124 0.565 16 N N 0.619 119.368 118.700 0.081 0.000 2.300 16 N HA -0.200 4.566 4.740 0.042 0.000 0.179 16 N C 1.276 176.847 175.510 0.101 0.000 1.016 16 N CA 1.654 54.748 53.050 0.072 0.000 0.876 16 N CB 0.044 38.571 38.487 0.067 0.000 0.979 16 N HN -0.728 7.565 8.380 0.081 0.135 0.432 17 F N 1.551 121.499 119.950 -0.003 0.000 2.074 17 F HA -0.190 4.337 4.527 0.000 0.000 0.293 17 F C 1.380 177.180 175.800 0.001 0.000 1.116 17 F CA 3.134 61.134 58.000 -0.001 0.000 1.212 17 F CB 0.554 39.553 39.000 -0.003 0.000 0.998 17 F HN -0.198 8.137 8.300 0.282 0.134 0.471 18 E N -2.040 118.237 120.200 0.130 0.000 2.236 18 E HA -0.575 3.780 4.350 0.007 0.000 0.205 18 E C 2.433 178.966 176.600 -0.112 0.000 1.028 18 E CA 4.032 60.438 56.400 0.010 0.000 0.827 18 E CB -0.699 29.048 29.700 0.078 0.000 0.735 18 E HN 0.468 8.908 8.360 0.305 0.104 0.470 19 R N -1.741 118.706 120.500 -0.087 0.000 2.062 19 R HA -0.215 4.086 4.340 -0.064 0.000 0.229 19 R C 2.261 178.473 176.300 -0.145 0.000 1.128 19 R CA 3.383 59.432 56.100 -0.085 0.000 0.960 19 R CB -0.194 30.080 30.300 -0.042 0.000 0.855 19 R HN -0.673 7.554 8.270 -0.038 0.021 0.432 20 I N 0.065 120.504 120.570 -0.218 0.000 2.127 20 I HA -0.568 3.513 4.170 -0.148 0.000 0.241 20 I C 2.036 177.968 176.117 -0.308 0.000 1.075 20 I CA 3.947 65.098 61.300 -0.249 0.000 1.334 20 I CB -0.381 37.457 38.000 -0.270 0.000 1.040 20 I HN 0.180 8.173 8.210 -0.213 0.089 0.405 21 S N -0.286 115.103 115.700 -0.518 0.000 2.370 21 S HA -0.314 3.949 4.470 -0.344 0.000 0.226 21 S C 2.451 176.939 174.600 -0.188 0.000 1.033 21 S CA 4.268 62.232 58.200 -0.393 0.000 1.011 21 S CB -0.815 62.107 63.200 -0.463 0.000 0.852 21 S HN 0.125 7.967 8.310 -0.779 0.000 0.457 22 G N 1.470 110.177 108.800 -0.156 0.000 2.480 22 G HA2 -0.348 3.571 3.960 -0.069 0.000 0.216 22 G HA3 -0.348 3.574 3.960 -0.063 0.000 0.216 22 G C 1.018 175.879 174.900 -0.065 0.000 1.200 22 G CA 2.086 47.136 45.100 -0.083 0.000 0.782 22 G HN -0.102 7.900 8.290 -0.187 0.175 0.554 23 D N 2.945 123.303 120.400 -0.070 0.000 2.149 23 D HA -0.252 4.369 4.640 -0.032 0.000 0.198 23 D C 2.469 178.746 176.300 -0.039 0.000 0.990 23 D CA 3.370 57.342 54.000 -0.046 0.000 0.839 23 D CB -0.458 40.313 40.800 -0.047 0.000 0.948 23 D HN 0.262 8.472 8.370 -0.087 0.107 0.460 24 L N -0.959 120.227 121.223 -0.061 0.000 2.013 24 L HA -0.476 3.851 4.340 -0.022 0.000 0.212 24 L C 1.970 178.832 176.870 -0.013 0.000 1.073 24 L CA 3.434 58.250 54.840 -0.040 0.000 0.753 24 L CB -0.189 41.828 42.059 -0.070 0.000 0.890 24 L HN 0.505 8.485 8.230 -0.098 0.192 0.432 25 K N -2.411 117.974 120.400 -0.026 0.000 2.025 25 K HA -0.345 3.974 4.320 -0.003 0.000 0.207 25 K C 2.491 179.095 176.600 0.008 0.000 1.049 25 K CA 3.400 59.681 56.287 -0.010 0.000 0.933 25 K CB -0.601 31.887 32.500 -0.020 0.000 0.714 25 K HN -0.228 7.901 8.250 -0.047 0.093 0.438 26 T N 2.657 117.211 114.554 -0.000 0.000 2.607 26 T HA -0.394 3.962 4.350 0.011 0.000 0.267 26 T C 2.330 177.045 174.700 0.025 0.000 1.049 26 T CA 4.354 66.459 62.100 0.008 0.000 1.162 26 T CB -0.463 68.404 68.868 -0.002 0.000 0.863 26 T HN 0.093 8.258 8.240 -0.013 0.067 0.424 27 Q N 0.254 120.069 119.800 0.024 0.000 2.045 27 Q HA -0.360 3.997 4.340 0.028 0.000 0.206 27 Q C 2.567 178.615 176.000 0.080 0.000 0.991 27 Q CA 3.140 58.966 55.803 0.038 0.000 0.851 27 Q CB -0.506 28.250 28.738 0.029 0.000 0.911 27 Q HN 0.216 8.492 8.270 0.011 0.000 0.418 28 I N 0.472 121.106 120.570 0.106 0.000 2.194 28 I HA -0.594 3.771 4.170 0.326 0.000 0.246 28 I C 1.914 178.150 176.117 0.198 0.000 1.093 28 I CA 4.108 65.529 61.300 0.201 0.000 1.355 28 I CB -0.351 37.722 38.000 0.121 0.000 1.046 28 I HN -0.077 8.177 8.210 0.073 0.000 0.413 29 D N -0.574 119.887 120.400 0.102 0.000 2.117 29 D HA -0.277 4.414 4.640 0.086 0.000 0.197 29 D C 2.696 179.048 176.300 0.087 0.000 0.987 29 D CA 3.671 57.720 54.000 0.081 0.000 0.829 29 D CB -0.497 40.328 40.800 0.043 0.000 0.961 29 D HN 0.091 8.411 8.370 0.069 0.091 0.460 30 Q N -0.840 119.001 119.800 0.069 0.000 2.045 30 Q HA -0.352 4.010 4.340 0.037 0.000 0.206 30 Q C 2.336 178.367 176.000 0.052 0.000 0.991 30 Q CA 2.787 58.618 55.803 0.047 0.000 0.851 30 Q CB -0.648 28.107 28.738 0.028 0.000 0.911 30 Q HN -0.069 8.142 8.270 0.062 0.096 0.418 31 V N 0.694 120.647 119.914 0.064 0.000 2.237 31 V HA -0.489 3.609 4.120 -0.036 0.000 0.245 31 V C 2.174 178.328 176.094 0.100 0.000 1.046 31 V CA 4.125 66.428 62.300 0.005 0.000 1.007 31 V CB -1.064 30.669 31.823 -0.149 0.000 0.638 31 V HN 0.156 8.397 8.190 0.086 0.000 0.445 32 E N -0.556 119.818 120.200 0.290 0.000 2.114 32 E HA -0.432 4.201 4.350 0.473 0.000 0.199 32 E C 2.663 179.356 176.600 0.155 0.000 1.008 32 E CA 3.283 59.874 56.400 0.318 0.000 0.810 32 E CB -0.315 29.532 29.700 0.246 0.000 0.739 32 E HN 0.247 8.833 8.360 0.377 0.000 0.456 33 S N -2.079 113.683 115.700 0.104 0.000 2.336 33 S HA -0.131 4.376 4.470 0.062 0.000 0.216 33 S C 2.335 176.962 174.600 0.046 0.000 1.032 33 S CA 3.035 61.273 58.200 0.062 0.000 0.973 33 S CB -0.001 63.226 63.200 0.044 0.000 0.888 33 S HN 0.221 8.396 8.310 0.105 0.198 0.455 34 T N 5.917 120.492 114.554 0.035 0.000 2.665 34 T HA -0.377 3.976 4.350 0.004 0.000 0.268 34 T C 1.717 176.428 174.700 0.019 0.000 1.035 34 T CA 4.605 66.713 62.100 0.013 0.000 1.151 34 T CB -0.052 68.817 68.868 0.001 0.000 0.862 34 T HN 0.661 8.787 8.240 0.039 0.137 0.438 35 A N -0.374 122.470 122.820 0.040 0.000 2.032 35 A HA -0.246 4.120 4.320 0.078 0.000 0.221 35 A C 1.608 179.245 177.584 0.087 0.000 1.165 35 A CA 2.720 54.801 52.037 0.074 0.000 0.645 35 A CB -0.889 18.159 19.000 0.081 0.000 0.807 35 A HN 1.008 9.042 8.150 0.040 0.140 0.453 36 G N -2.158 106.681 108.800 0.065 0.000 2.513 36 G HA2 -0.422 3.627 3.960 0.039 0.000 0.219 36 G HA3 -0.422 3.756 3.960 0.071 -0.176 0.219 36 G C 1.545 176.454 174.900 0.016 0.000 1.160 36 G CA 2.257 47.387 45.100 0.051 0.000 0.767 36 G HN 0.271 8.418 8.290 0.062 0.180 0.571 37 S N 0.981 116.669 115.700 -0.020 0.000 2.402 37 S HA -0.235 4.191 4.470 -0.072 0.000 0.229 37 S C 0.925 175.422 174.600 -0.172 0.000 1.021 37 S CA 2.469 60.620 58.200 -0.082 0.000 0.974 37 S CB -0.036 63.111 63.200 -0.088 0.000 0.800 37 S HN -0.439 7.863 8.310 -0.012 0.000 0.484 38 L N 1.607 122.756 121.223 -0.123 0.000 1.961 38 L HA -0.190 3.740 4.340 -0.684 0.000 0.209 38 L C 2.655 179.444 176.870 -0.135 0.000 1.075 38 L CA 2.632 57.330 54.840 -0.237 0.000 0.749 38 L CB -1.047 41.130 42.059 0.197 0.000 0.890 38 L HN -0.696 7.395 8.230 -0.028 0.122 0.433 39 Q N -2.799 117.207 119.800 0.343 0.000 2.248 39 Q HA -0.342 4.484 4.340 0.810 0.000 0.208 39 Q C 1.647 177.780 176.000 0.222 0.000 0.984 39 Q CA 2.699 58.760 55.803 0.430 0.000 0.875 39 Q CB -0.754 28.135 28.738 0.253 0.000 0.910 39 Q HN 0.586 8.925 8.270 0.283 0.100 0.433 40 G N -2.681 106.136 108.800 0.028 0.000 2.985 40 G HA2 -0.012 3.930 3.960 -0.029 0.000 0.209 40 G HA3 -0.012 3.968 3.960 0.034 0.000 0.209 40 G C -0.757 174.073 174.900 -0.116 0.000 1.165 40 G CA -0.246 44.843 45.100 -0.019 0.000 0.776 40 G HN -0.518 7.637 8.290 -0.011 0.128 0.541 41 Q N 0.682 120.285 119.800 -0.327 0.000 2.444 41 Q HA 0.239 4.443 4.340 -0.227 0.000 0.251 41 Q C -1.886 173.623 176.000 -0.819 0.000 0.939 41 Q CA -0.317 55.208 55.803 -0.464 0.000 0.740 41 Q CB 1.868 30.314 28.738 -0.486 0.000 1.308 41 Q HN 0.236 7.994 8.270 -0.463 0.234 0.461 42 W N 1.078 122.378 121.300 -0.001 0.000 3.571 42 W HA 0.125 4.783 4.660 -0.003 0.000 0.294 42 W C -0.655 175.863 176.519 -0.001 0.000 1.257 42 W CA -0.522 56.822 57.345 -0.001 0.000 1.206 42 W CB 2.069 31.528 29.460 -0.001 0.000 1.325 42 W HN -0.123 8.072 8.180 0.026 0.000 0.546 43 R N 1.977 122.650 120.500 0.289 0.000 2.104 43 R HA -0.001 4.407 4.340 0.113 0.000 0.208 43 R C 0.565 176.940 176.300 0.125 0.000 1.168 43 R CA 0.521 56.713 56.100 0.154 0.000 0.950 43 R CB 0.248 30.622 30.300 0.122 0.000 0.778 43 R HN 0.275 8.773 8.270 0.381 0.000 0.482 44 G N -3.442 105.415 108.800 0.096 0.000 5.414 44 G HA2 0.175 4.161 3.960 0.044 0.000 0.202 44 G HA3 0.175 4.169 3.960 0.057 0.000 0.202 44 G C -1.871 173.042 174.900 0.022 0.000 0.727 44 G CA -0.243 44.889 45.100 0.054 0.000 0.670 44 G HN -0.201 8.147 8.290 0.097 0.000 0.442 45 A N 0.216 123.039 122.820 0.005 0.000 1.461 45 A HA 0.065 4.356 4.320 -0.048 0.000 0.209 45 A C -0.069 177.432 177.584 -0.139 0.000 1.769 45 A CA 0.887 52.897 52.037 -0.045 0.000 1.456 45 A CB 0.181 19.169 19.000 -0.019 0.000 1.363 45 A HN -0.342 7.826 8.150 0.030 0.000 0.395 46 A N 0.492 123.213 122.820 -0.165 0.000 2.066 46 A HA -0.061 3.988 4.320 -0.452 0.000 0.218 46 A C 1.516 178.518 177.584 -0.970 0.000 1.157 46 A CA 2.236 53.967 52.037 -0.511 0.000 0.670 46 A CB -0.792 17.968 19.000 -0.399 0.000 0.804 46 A HN 0.452 8.589 8.150 -0.023 0.000 0.453 47 G N -0.514 107.993 108.800 -0.489 0.000 2.552 47 G HA2 -0.288 3.677 3.960 0.008 0.000 0.216 47 G HA3 -0.288 3.130 3.960 -0.904 0.000 0.216 47 G C 0.718 175.405 174.900 -0.355 0.000 1.240 47 G CA 2.297 47.151 45.100 -0.409 0.000 0.796 47 G HN 0.426 8.615 8.290 -0.127 0.026 0.568 48 T N 1.761 116.203 114.554 -0.186 0.000 2.849 48 T HA -0.266 4.186 4.350 -0.092 -0.157 0.270 48 T C 2.413 177.007 174.700 -0.178 0.000 1.066 48 T CA 3.393 65.414 62.100 -0.131 0.000 1.130 48 T CB -0.879 67.943 68.868 -0.078 0.000 0.864 48 T HN -0.010 8.154 8.240 -0.127 0.000 0.481 49 A N 1.463 124.122 122.820 -0.268 0.000 1.854 49 A HA -0.200 4.017 4.320 -0.172 0.000 0.214 49 A C 1.667 179.073 177.584 -0.297 0.000 1.192 49 A CA 2.637 54.518 52.037 -0.260 0.000 0.611 49 A CB -0.766 18.063 19.000 -0.284 0.000 0.832 49 A HN -0.543 7.303 8.150 -0.320 0.111 0.442 50 A N -1.242 121.266 122.820 -0.520 0.000 1.840 50 A HA -0.286 3.871 4.320 -0.272 0.000 0.214 50 A C 1.802 179.278 177.584 -0.180 0.000 1.198 50 A CA 2.753 54.539 52.037 -0.418 0.000 0.608 50 A CB -0.921 17.619 19.000 -0.767 0.000 0.839 50 A HN 0.775 8.313 8.150 -0.801 0.132 0.443 51 Q N -0.014 119.674 119.800 -0.186 0.000 2.082 51 Q HA -0.474 3.908 4.340 0.070 0.000 0.211 51 Q C 2.028 178.025 176.000 -0.005 0.000 1.002 51 Q CA 3.666 59.458 55.803 -0.017 0.000 0.868 51 Q CB -0.337 28.399 28.738 -0.002 0.000 0.931 51 Q HN 0.765 8.701 8.270 -0.369 0.113 0.414 52 A N -1.770 121.023 122.820 -0.045 0.000 1.902 52 A HA -0.279 4.042 4.320 0.001 0.000 0.217 52 A C 1.765 179.352 177.584 0.004 0.000 1.181 52 A CA 2.777 54.803 52.037 -0.019 0.000 0.623 52 A CB -0.982 17.994 19.000 -0.039 0.000 0.818 52 A HN -0.379 7.602 8.150 -0.092 0.114 0.443 53 A N -1.485 121.322 122.820 -0.023 0.000 1.978 53 A HA -0.263 4.069 4.320 0.019 0.000 0.220 53 A C 2.405 180.046 177.584 0.095 0.000 1.170 53 A CA 3.025 55.067 52.037 0.007 0.000 0.636 53 A CB -0.796 18.172 19.000 -0.053 0.000 0.810 53 A HN -0.079 7.844 8.150 -0.074 0.182 0.448 54 V N -0.261 119.715 119.914 0.104 0.000 2.255 54 V HA -0.373 3.945 4.120 0.330 0.000 0.243 54 V C 2.042 178.286 176.094 0.250 0.000 1.038 54 V CA 3.355 65.795 62.300 0.234 0.000 1.008 54 V CB -1.147 30.785 31.823 0.182 0.000 0.645 54 V HN 0.593 8.580 8.190 0.050 0.233 0.449 55 V N 1.100 121.089 119.914 0.126 0.000 2.250 55 V HA -0.537 3.621 4.120 0.064 0.000 0.250 55 V C 2.183 178.312 176.094 0.057 0.000 1.060 55 V CA 4.246 66.590 62.300 0.073 0.000 1.030 55 V CB -1.132 30.717 31.823 0.043 0.000 0.643 55 V HN 0.265 8.511 8.190 0.094 0.000 0.445 56 R N -1.369 119.173 120.500 0.071 0.000 2.080 56 R HA -0.399 3.957 4.340 0.026 0.000 0.236 56 R C 2.570 178.916 176.300 0.077 0.000 1.137 56 R CA 3.630 59.765 56.100 0.058 0.000 0.943 56 R CB -0.243 30.092 30.300 0.059 0.000 0.846 56 R HN 0.207 8.519 8.270 0.070 0.000 0.431 57 F N 0.832 120.782 119.950 -0.000 0.000 2.126 57 F HA -0.358 4.171 4.527 0.002 0.000 0.299 57 F C 1.640 177.444 175.800 0.007 0.000 1.096 57 F CA 2.830 60.832 58.000 0.004 0.000 1.255 57 F CB -0.232 38.773 39.000 0.007 0.000 0.997 57 F HN -0.176 8.132 8.300 0.297 0.170 0.479 58 Q N -0.287 119.265 119.800 -0.413 0.000 2.002 58 Q HA -0.456 3.292 4.340 -0.986 0.000 0.204 58 Q C 2.626 178.430 176.000 -0.326 0.000 0.988 58 Q CA 3.366 58.862 55.803 -0.511 0.000 0.843 58 Q CB -0.345 28.301 28.738 -0.153 0.000 0.908 58 Q HN 0.735 8.827 8.270 0.028 0.195 0.420 59 E N -1.454 118.649 120.200 -0.162 0.000 2.130 59 E HA -0.337 3.954 4.350 -0.098 0.000 0.196 59 E C 2.278 178.808 176.600 -0.117 0.000 0.998 59 E CA 2.816 59.153 56.400 -0.106 0.000 0.806 59 E CB -0.457 29.212 29.700 -0.052 0.000 0.738 59 E HN 0.148 8.446 8.360 -0.102 0.000 0.459 60 A N -1.617 121.121 122.820 -0.137 0.000 1.968 60 A HA -0.152 4.130 4.320 -0.062 0.000 0.217 60 A C 1.929 179.424 177.584 -0.149 0.000 1.169 60 A CA 2.589 54.565 52.037 -0.102 0.000 0.638 60 A CB -0.851 18.123 19.000 -0.043 0.000 0.812 60 A HN -0.133 7.823 8.150 -0.147 0.106 0.446 61 A N -0.078 122.563 122.820 -0.299 0.000 1.851 61 A HA -0.487 3.702 4.320 -0.219 0.000 0.216 61 A C 1.714 179.205 177.584 -0.155 0.000 1.195 61 A CA 3.131 54.993 52.037 -0.291 0.000 0.622 61 A CB -0.726 17.969 19.000 -0.507 0.000 0.831 61 A HN 0.186 7.843 8.150 -0.442 0.227 0.444 62 N N -1.518 117.096 118.700 -0.144 0.000 2.037 62 N HA -0.445 4.249 4.740 -0.077 0.000 0.196 62 N C 2.327 177.803 175.510 -0.057 0.000 1.034 62 N CA 3.487 56.486 53.050 -0.085 0.000 0.861 62 N CB -0.401 38.043 38.487 -0.072 0.000 1.039 62 N HN -0.393 7.880 8.380 -0.177 0.000 0.427 63 K N 0.210 120.577 120.400 -0.055 0.000 2.127 63 K HA -0.422 3.884 4.320 -0.023 0.000 0.208 63 K C 2.596 179.184 176.600 -0.020 0.000 1.047 63 K CA 3.447 59.715 56.287 -0.031 0.000 0.927 63 K CB -0.438 32.045 32.500 -0.028 0.000 0.716 63 K HN -0.601 7.607 8.250 -0.069 0.000 0.450 64 Q N -1.371 118.411 119.800 -0.030 0.000 2.083 64 Q HA -0.231 4.203 4.340 0.003 -0.092 0.198 64 Q C 2.642 178.638 176.000 -0.008 0.000 0.969 64 Q CA 3.168 58.963 55.803 -0.012 0.000 0.838 64 Q CB 0.035 28.763 28.738 -0.017 0.000 0.900 64 Q HN -0.191 7.934 8.270 -0.053 0.113 0.436 65 K N -0.052 120.334 120.400 -0.024 0.000 2.074 65 K HA -0.391 3.921 4.320 -0.013 0.000 0.209 65 K C 2.568 179.168 176.600 0.000 0.000 1.048 65 K CA 3.795 60.072 56.287 -0.016 0.000 0.926 65 K CB -0.683 31.800 32.500 -0.028 0.000 0.713 65 K HN 0.395 8.424 8.250 -0.042 0.196 0.444 66 Q N -1.158 118.641 119.800 -0.001 0.000 1.990 66 Q HA -0.259 4.086 4.340 0.009 0.000 0.200 66 Q C 1.994 178.008 176.000 0.023 0.000 0.980 66 Q CA 3.173 58.981 55.803 0.008 0.000 0.832 66 Q CB -0.343 28.395 28.738 0.001 0.000 0.897 66 Q HN 0.107 8.369 8.270 -0.011 0.001 0.427 67 E N 0.027 120.242 120.200 0.025 0.000 2.267 67 E HA -0.306 4.282 4.350 0.037 -0.215 0.197 67 E C 2.580 179.225 176.600 0.076 0.000 0.998 67 E CA 2.734 59.159 56.400 0.042 0.000 0.830 67 E CB -0.365 29.358 29.700 0.039 0.000 0.751 67 E HN -0.423 7.946 8.360 0.015 0.000 0.491 68 L N 1.193 122.456 121.223 0.067 0.000 1.993 68 L HA -0.233 4.197 4.340 0.151 0.000 0.206 68 L C 1.983 178.924 176.870 0.118 0.000 1.074 68 L CA 3.149 58.045 54.840 0.093 0.000 0.746 68 L CB -0.277 41.799 42.059 0.028 0.000 0.896 68 L HN 0.445 8.464 8.230 0.039 0.234 0.435 69 D N -0.405 120.036 120.400 0.069 0.000 2.084 69 D HA -0.296 4.390 4.640 0.076 0.000 0.194 69 D C 2.362 178.702 176.300 0.067 0.000 0.990 69 D CA 3.653 57.691 54.000 0.064 0.000 0.826 69 D CB 0.107 40.928 40.800 0.036 0.000 0.971 69 D HN -0.221 8.175 8.370 0.044 0.000 0.453 70 E N -0.727 119.503 120.200 0.051 0.000 2.086 70 E HA -0.412 3.955 4.350 0.028 0.000 0.200 70 E C 2.512 179.135 176.600 0.039 0.000 1.012 70 E CA 3.140 59.562 56.400 0.037 0.000 0.812 70 E CB -0.376 29.341 29.700 0.028 0.000 0.743 70 E HN 0.399 8.675 8.360 0.045 0.112 0.453 71 I N -0.039 120.571 120.570 0.066 0.000 2.193 71 I HA -0.405 3.754 4.170 -0.019 0.000 0.240 71 I C 2.008 178.153 176.117 0.046 0.000 1.084 71 I CA 3.412 64.733 61.300 0.035 0.000 1.365 71 I CB 0.202 38.244 38.000 0.069 0.000 1.064 71 I HN -0.540 7.732 8.210 0.094 -0.006 0.410 72 S N -0.604 115.226 115.700 0.216 0.000 2.440 72 S HA -0.320 4.362 4.470 0.352 0.000 0.240 72 S C 2.550 177.214 174.600 0.107 0.000 1.014 72 S CA 3.798 62.154 58.200 0.260 0.000 0.980 72 S CB -0.411 62.947 63.200 0.263 0.000 0.775 72 S HN 0.642 8.986 8.310 0.265 0.125 0.499 73 T N 3.405 117.998 114.554 0.066 0.000 3.031 73 T HA -0.039 4.336 4.350 0.041 0.000 0.254 73 T C 1.629 176.337 174.700 0.013 0.000 1.060 73 T CA 2.759 64.881 62.100 0.038 0.000 1.135 73 T CB -0.239 68.649 68.868 0.034 0.000 0.896 73 T HN 0.516 8.558 8.240 0.069 0.239 0.472 74 N N 2.421 121.120 118.700 -0.002 0.000 2.258 74 N HA -0.314 4.419 4.740 -0.011 0.000 0.187 74 N C 2.240 177.730 175.510 -0.033 0.000 1.012 74 N CA 3.522 56.559 53.050 -0.023 0.000 0.870 74 N CB -0.172 38.288 38.487 -0.045 0.000 0.977 74 N HN -0.147 8.025 8.380 0.005 0.210 0.434 75 I N -1.881 118.664 120.570 -0.041 0.000 2.162 75 I HA -0.352 3.782 4.170 -0.061 0.000 0.238 75 I C 1.766 177.877 176.117 -0.010 0.000 1.076 75 I CA 2.373 63.646 61.300 -0.044 0.000 1.353 75 I CB -1.310 36.657 38.000 -0.055 0.000 1.063 75 I HN -0.528 7.631 8.210 -0.034 0.030 0.408 76 R N -1.556 118.949 120.500 0.009 0.000 2.127 76 R HA -0.282 4.247 4.340 0.028 -0.172 0.238 76 R C 2.604 178.919 176.300 0.026 0.000 1.134 76 R CA 2.895 59.010 56.100 0.024 0.000 0.975 76 R CB -0.447 29.872 30.300 0.030 0.000 0.865 76 R HN -0.269 8.009 8.270 0.014 0.000 0.447 77 Q N -3.201 116.607 119.800 0.015 0.000 2.245 77 Q HA -0.162 4.190 4.340 0.020 0.000 0.201 77 Q C 1.186 177.195 176.000 0.014 0.000 0.955 77 Q CA 1.771 57.582 55.803 0.014 0.000 0.870 77 Q CB -0.040 28.702 28.738 0.007 0.000 0.945 77 Q HN -0.124 8.037 8.270 0.008 0.114 0.461 78 A N -2.121 120.703 122.820 0.007 0.000 2.070 78 A HA -0.142 4.180 4.320 0.003 0.000 0.220 78 A C 0.266 177.869 177.584 0.032 0.000 1.159 78 A CA 1.050 53.091 52.037 0.006 0.000 0.656 78 A CB 0.325 19.316 19.000 -0.015 0.000 0.800 78 A HN -0.152 7.831 8.150 -0.001 0.166 0.453 79 G N -4.951 103.881 108.800 0.052 0.000 2.151 79 G HA2 -0.190 3.843 3.960 0.123 0.000 0.140 79 G HA3 -0.190 3.833 3.960 0.105 0.000 0.140 79 G C -0.876 174.121 174.900 0.161 0.000 1.020 79 G CA -0.497 44.670 45.100 0.111 0.000 0.688 79 G HN -0.688 7.486 8.290 0.042 0.141 0.500 80 V N 2.429 122.382 119.914 0.065 0.000 2.299 80 V HA 0.057 4.124 4.120 -0.088 0.000 0.255 80 V C -1.260 174.867 176.094 0.055 0.000 1.100 80 V CA -0.951 61.347 62.300 -0.002 0.000 0.938 80 V CB -2.423 29.371 31.823 -0.048 0.000 1.139 80 V HN -0.723 7.490 8.190 0.039 0.000 0.490 81 Q N 6.084 125.989 119.800 0.175 0.000 2.028 81 Q HA 0.232 4.632 4.340 0.100 0.000 0.207 81 Q C -1.127 175.037 176.000 0.272 0.000 0.776 81 Q CA -0.170 55.746 55.803 0.188 0.000 1.015 81 Q CB 1.206 30.044 28.738 0.167 0.000 1.215 81 Q HN -0.043 8.436 8.270 0.348 0.000 0.445 82 Y N -3.795 116.508 120.300 0.005 0.000 2.441 82 Y HA 0.263 4.817 4.550 0.006 0.000 0.345 82 Y C -1.717 174.186 175.900 0.005 0.000 1.129 82 Y CA -1.391 56.712 58.100 0.005 0.000 1.333 82 Y CB 0.295 38.757 38.460 0.004 0.000 1.104 82 Y HN -0.751 7.498 8.280 -0.051 0.000 0.551 83 S N 2.040 117.675 115.700 -0.109 0.000 3.770 83 S HA 0.107 4.463 4.470 -0.190 0.000 0.238 83 S C 0.609 175.181 174.600 -0.047 0.000 1.143 83 S CA 0.228 58.341 58.200 -0.145 0.000 0.869 83 S CB 0.488 63.580 63.200 -0.180 0.000 1.057 83 S HN -0.165 8.131 8.310 -0.023 0.000 0.507 84 R N 2.393 122.879 120.500 -0.023 0.000 2.363 84 R HA 0.179 4.515 4.340 -0.007 0.000 0.236 84 R C -1.097 175.212 176.300 0.015 0.000 0.966 84 R CA 0.120 56.218 56.100 -0.003 0.000 1.100 84 R CB 0.325 30.625 30.300 0.000 0.000 1.125 84 R HN 0.120 8.376 8.270 -0.024 0.000 0.514 85 A N -0.082 122.755 122.820 0.028 0.000 3.004 85 A HA -0.085 4.257 4.320 0.037 0.000 0.252 85 A C -0.673 176.932 177.584 0.034 0.000 1.802 85 A CA 0.297 52.359 52.037 0.042 0.000 1.424 85 A CB -1.573 17.470 19.000 0.072 0.000 1.005 85 A HN -0.049 8.016 8.150 0.029 0.102 0.631 86 D N -0.379 120.035 120.400 0.023 0.000 2.696 86 D HA 0.196 4.850 4.640 0.023 0.000 0.269 86 D C 0.002 176.313 176.300 0.017 0.000 1.319 86 D CA -0.315 53.697 54.000 0.020 0.000 0.826 86 D CB 0.885 41.693 40.800 0.015 0.000 1.086 86 D HN -0.009 8.296 8.370 0.020 0.077 0.481 87 E N -0.985 119.226 120.200 0.019 0.000 2.437 87 E HA 0.020 4.380 4.350 0.015 0.000 0.189 87 E C 1.318 177.928 176.600 0.016 0.000 1.054 87 E CA 0.471 56.881 56.400 0.017 0.000 0.874 87 E CB -0.047 29.663 29.700 0.018 0.000 1.011 87 E HN 0.067 8.382 8.360 0.022 0.058 0.474 88 E N 0.729 120.939 120.200 0.017 0.000 2.070 88 E HA -0.349 4.010 4.350 0.015 0.000 0.197 88 E C 1.347 177.955 176.600 0.013 0.000 1.004 88 E CA 3.236 59.645 56.400 0.015 0.000 0.805 88 E CB -0.284 29.425 29.700 0.016 0.000 0.744 88 E HN 0.374 8.666 8.360 0.018 0.080 0.451 89 Q N -5.202 114.606 119.800 0.013 0.000 2.280 89 Q HA 0.058 4.405 4.340 0.011 0.000 0.202 89 Q C 1.134 177.142 176.000 0.013 0.000 0.903 89 Q CA 0.488 56.298 55.803 0.012 0.000 0.948 89 Q CB -0.719 28.026 28.738 0.011 0.000 1.058 89 Q HN 0.136 8.414 8.270 0.013 0.000 0.493 90 Q N 0.452 120.261 119.800 0.013 0.000 2.354 90 Q HA -0.195 4.154 4.340 0.014 0.000 0.203 90 Q C 0.737 176.746 176.000 0.014 0.000 0.933 90 Q CA 1.991 57.803 55.803 0.014 0.000 0.901 90 Q CB 0.179 28.926 28.738 0.015 0.000 1.007 90 Q HN -0.078 8.026 8.270 0.014 0.174 0.495 91 Q N -4.271 115.537 119.800 0.013 0.000 2.389 91 Q HA -0.093 4.255 4.340 0.013 0.000 0.204 91 Q C 1.180 177.188 176.000 0.012 0.000 0.944 91 Q CA 1.563 57.374 55.803 0.013 0.000 0.908 91 Q CB -0.052 28.693 28.738 0.011 0.000 1.002 91 Q HN -0.535 7.716 8.270 0.013 0.026 0.493 92 A N -0.961 121.867 122.820 0.013 0.000 2.030 92 A HA 0.015 4.342 4.320 0.012 0.000 0.215 92 A C 0.298 177.891 177.584 0.015 0.000 1.164 92 A CA 0.843 52.888 52.037 0.012 0.000 0.697 92 A CB -0.190 18.817 19.000 0.011 0.000 0.827 92 A HN 0.116 8.129 8.150 0.013 0.145 0.457 93 L N -2.549 118.684 121.223 0.016 0.000 2.923 93 L HA 0.079 4.430 4.340 0.020 0.000 0.231 93 L C -0.964 175.919 176.870 0.022 0.000 1.300 93 L CA 0.069 54.920 54.840 0.019 0.000 1.184 93 L CB -0.873 41.197 42.059 0.018 0.000 1.511 93 L HN -0.135 8.005 8.230 0.015 0.099 0.448 94 S N 0.075 115.788 115.700 0.021 0.000 3.984 94 S HA -0.008 4.478 4.470 0.027 0.000 0.221 94 S C 1.133 175.746 174.600 0.021 0.000 1.149 94 S CA 0.435 58.648 58.200 0.022 0.000 0.950 94 S CB 0.699 63.909 63.200 0.017 0.000 1.216 94 S HN -0.366 7.895 8.310 0.019 0.060 0.547 95 S N 2.963 118.672 115.700 0.016 0.000 2.387 95 S HA -0.376 4.100 4.470 0.010 0.000 0.230 95 S C 1.638 176.249 174.600 0.019 0.000 1.035 95 S CA 3.261 61.470 58.200 0.014 0.000 1.014 95 S CB -0.095 63.111 63.200 0.011 0.000 0.836 95 S HN 0.224 8.542 8.310 0.015 0.000 0.466 96 Q N 1.530 121.344 119.800 0.023 0.000 1.942 96 Q HA -0.262 4.093 4.340 0.025 0.000 0.203 96 Q C 0.031 176.056 176.000 0.042 0.000 0.987 96 Q CA 1.574 57.394 55.803 0.028 0.000 0.844 96 Q CB 0.200 28.953 28.738 0.025 0.000 0.911 96 Q HN -0.192 8.086 8.270 0.021 0.004 0.423 97 M N 0.517 120.147 119.600 0.050 0.000 2.611 97 M HA -0.175 4.360 4.480 0.091 0.000 0.361 97 M C -0.867 175.488 176.300 0.091 0.000 1.761 97 M CA 1.156 56.504 55.300 0.081 0.000 1.145 97 M CB -0.016 32.631 32.600 0.078 0.000 2.121 97 M HN -0.292 8.023 8.290 0.042 0.000 0.465 98 G N 4.687 113.561 108.800 0.123 0.000 3.332 98 G HA2 0.056 4.029 3.960 0.022 0.000 0.300 98 G HA3 0.056 4.034 3.960 0.030 0.000 0.300 98 G C -2.218 172.740 174.900 0.096 0.000 2.973 98 G CA -0.393 44.747 45.100 0.067 0.000 0.684 98 G HN -0.384 7.997 8.290 0.150 0.000 0.317 99 F N 0.000 119.951 119.950 0.001 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 58.001 58.000 0.001 0.000 1.383 99 F CB 0.000 39.001 39.000 0.001 0.000 1.145 99 F HN 0.000 8.444 8.300 0.240 0.000 0.574