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 1mer_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL TQIGCTLNF 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.909 120.727 119.800 0.030 0.000 2.245 2 Q HA 0.342 4.682 4.340 -0.000 0.000 0.256 2 Q C -0.883 175.138 176.000 0.036 0.000 0.942 2 Q CA -0.385 55.438 55.803 0.032 0.000 0.896 2 Q CB 1.145 29.906 28.738 0.038 0.000 1.272 2 Q HN 0.030 8.319 8.270 0.032 0.000 0.442 3 V N 3.906 123.841 119.914 0.034 0.000 2.487 3 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 3 V C -0.158 175.967 176.094 0.052 0.000 1.028 3 V CA -0.768 61.556 62.300 0.039 0.000 0.860 3 V CB 0.917 32.751 31.823 0.018 0.000 0.991 3 V HN 0.184 8.391 8.190 0.029 0.000 0.427 4 T N 2.046 116.655 114.554 0.092 0.000 2.927 4 T HA 0.348 4.698 4.350 -0.000 0.000 0.281 4 T C 0.605 175.343 174.700 0.062 0.000 0.998 4 T CA -1.581 60.588 62.100 0.115 0.000 1.019 4 T CB 1.568 70.603 68.868 0.278 0.000 1.061 4 T HN 0.072 8.377 8.240 0.108 0.000 0.518 5 L N -0.025 121.134 121.223 -0.107 0.000 2.848 5 L HA 0.275 4.615 4.340 -0.000 0.000 0.240 5 L C -0.005 176.705 176.870 -0.266 0.000 1.232 5 L CA 0.135 54.867 54.840 -0.180 0.000 1.031 5 L CB -0.741 41.182 42.059 -0.227 0.000 1.338 5 L HN 0.538 8.650 8.230 -0.197 0.000 0.509 6 W N -0.963 120.330 121.300 -0.011 0.000 2.678 6 W HA -0.134 4.526 4.660 -0.000 0.000 0.256 6 W C 0.310 176.822 176.519 -0.012 0.000 1.280 6 W CA 0.548 57.887 57.345 -0.011 0.000 1.345 6 W CB 0.138 29.593 29.460 -0.008 0.000 1.118 6 W HN 0.183 8.393 8.180 0.191 0.085 0.629 7 Q N -2.154 117.752 119.800 0.176 0.000 2.528 7 Q HA 0.279 4.619 4.340 -0.000 0.000 0.289 7 Q C -1.149 174.875 176.000 0.041 0.000 1.091 7 Q CA -1.795 54.070 55.803 0.102 0.000 0.797 7 Q CB 1.761 30.562 28.738 0.104 0.000 1.466 7 Q HN -0.645 7.667 8.270 0.143 0.044 0.436 8 R N 0.526 121.039 120.500 0.022 0.000 2.522 8 R HA 0.079 4.419 4.340 -0.000 0.000 0.284 8 R C -1.358 174.944 176.300 0.002 0.000 1.032 8 R CA -1.303 54.797 56.100 0.001 0.000 1.049 8 R CB -0.635 29.663 30.300 -0.003 0.000 0.956 8 R HN 0.336 8.623 8.270 0.028 0.000 0.422 9 P HA 0.084 4.504 4.420 -0.000 0.000 0.244 9 P C -2.036 175.256 177.300 -0.012 0.000 1.769 9 P CA -0.613 62.482 63.100 -0.009 0.000 1.102 9 P CB -0.650 31.038 31.700 -0.019 0.000 1.937 10 L N 3.892 125.112 121.223 -0.006 0.000 2.334 10 L HA 0.564 4.904 4.340 -0.000 0.000 0.277 10 L C -1.144 175.720 176.870 -0.010 0.000 1.075 10 L CA -0.192 54.643 54.840 -0.009 0.000 0.804 10 L CB 1.315 43.371 42.059 -0.003 0.000 1.174 10 L HN -0.369 7.833 8.230 0.002 0.029 0.438 11 V N 5.281 125.186 119.914 -0.015 0.000 3.130 11 V HA 0.391 4.511 4.120 -0.000 0.000 0.310 11 V C -1.771 174.316 176.094 -0.012 0.000 1.158 11 V CA -2.227 60.064 62.300 -0.016 0.000 1.029 11 V CB 5.081 36.886 31.823 -0.030 0.000 1.057 11 V HN 0.840 8.913 8.190 -0.017 0.107 0.436 12 T N 6.411 120.961 114.554 -0.007 0.000 2.817 12 T HA 0.605 4.955 4.350 -0.000 0.000 0.293 12 T C -1.131 173.567 174.700 -0.004 0.000 0.964 12 T CA 0.425 62.523 62.100 -0.004 0.000 1.085 12 T CB -0.280 68.590 68.868 0.002 0.000 0.921 12 T HN 0.303 8.541 8.240 -0.004 0.000 0.502 13 I N -0.673 119.893 120.570 -0.007 0.000 2.740 13 I HA 1.036 5.206 4.170 -0.000 0.000 0.303 13 I C -2.564 173.549 176.117 -0.006 0.000 1.044 13 I CA -2.451 58.846 61.300 -0.006 0.000 1.064 13 I CB 3.232 41.224 38.000 -0.013 0.000 1.249 13 I HN 0.870 8.960 8.210 -0.009 0.115 0.433 14 K N 3.822 124.220 120.400 -0.003 0.000 2.323 14 K HA 0.799 5.119 4.320 -0.000 0.000 0.259 14 K C -1.766 174.826 176.600 -0.013 0.000 0.947 14 K CA -1.176 55.107 56.287 -0.007 0.000 0.819 14 K CB 2.460 34.960 32.500 -0.001 0.000 1.109 14 K HN 0.707 8.842 8.250 0.003 0.116 0.429 15 I N 3.281 123.836 120.570 -0.025 0.000 2.569 15 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 15 I C -0.167 175.924 176.117 -0.044 0.000 1.088 15 I CA -1.481 59.797 61.300 -0.036 0.000 1.047 15 I CB 1.839 39.807 38.000 -0.053 0.000 1.237 15 I HN 0.612 8.807 8.210 -0.026 0.000 0.421 16 G N 7.527 116.301 108.800 -0.044 0.000 2.341 16 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.292 16 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.292 16 G C 0.131 175.011 174.900 -0.034 0.000 1.021 16 G CA 0.999 46.071 45.100 -0.047 0.000 0.905 16 G HN 1.025 9.292 8.290 -0.038 0.000 0.508 17 G N -2.866 105.920 108.800 -0.023 0.000 2.234 17 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.260 17 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.260 17 G C -0.325 174.564 174.900 -0.018 0.000 0.987 17 G CA -0.035 45.055 45.100 -0.017 0.000 0.625 17 G HN 0.260 8.522 8.290 -0.021 0.016 0.532 18 Q N -0.020 119.765 119.800 -0.025 0.000 2.226 18 Q HA 0.204 4.544 4.340 -0.000 0.000 0.256 18 Q C -1.117 174.871 176.000 -0.021 0.000 0.962 18 Q CA -1.283 54.506 55.803 -0.024 0.000 0.887 18 Q CB 2.353 31.072 28.738 -0.032 0.000 1.282 18 Q HN 0.085 8.148 8.270 -0.031 0.188 0.449 19 L N 1.508 122.721 121.223 -0.016 0.000 2.307 19 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 19 L C -0.440 176.420 176.870 -0.016 0.000 1.023 19 L CA -0.543 54.289 54.840 -0.013 0.000 0.810 19 L CB 1.066 43.120 42.059 -0.008 0.000 1.231 19 L HN 0.198 8.418 8.230 -0.016 0.000 0.423 20 K N 2.648 123.038 120.400 -0.016 0.000 2.372 20 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 20 K C -1.853 174.738 176.600 -0.014 0.000 1.055 20 K CA -2.064 54.213 56.287 -0.017 0.000 0.879 20 K CB 4.278 36.764 32.500 -0.023 0.000 1.384 20 K HN 0.913 9.154 8.250 -0.015 0.000 0.465 21 E N -1.682 118.509 120.200 -0.015 0.000 2.244 21 E HA 0.748 5.098 4.350 -0.000 0.000 0.266 21 E C -1.846 174.744 176.600 -0.017 0.000 0.914 21 E CA -1.326 55.066 56.400 -0.014 0.000 0.794 21 E CB 2.533 32.227 29.700 -0.011 0.000 1.210 21 E HN 0.173 8.524 8.360 -0.016 0.000 0.414 22 A N 0.299 123.109 122.820 -0.018 0.000 2.606 22 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 22 A C -2.854 174.717 177.584 -0.022 0.000 1.082 22 A CA -0.756 51.269 52.037 -0.021 0.000 0.685 22 A CB 3.717 22.703 19.000 -0.023 0.000 1.284 22 A HN 0.640 8.780 8.150 -0.017 0.000 0.408 23 L N -0.008 121.201 121.223 -0.023 0.000 2.289 23 L HA 0.788 5.128 4.340 -0.000 0.000 0.285 23 L C -1.646 175.207 176.870 -0.028 0.000 1.049 23 L CA -1.750 53.075 54.840 -0.024 0.000 0.804 23 L CB 2.760 44.804 42.059 -0.025 0.000 1.195 23 L HN 0.460 8.676 8.230 -0.024 0.000 0.428 24 L N 5.706 126.911 121.223 -0.030 0.000 2.313 24 L HA 0.264 4.604 4.340 -0.000 0.000 0.282 24 L C -0.901 175.949 176.870 -0.034 0.000 1.092 24 L CA 0.054 54.873 54.840 -0.033 0.000 0.831 24 L CB -0.168 41.869 42.059 -0.037 0.000 1.159 24 L HN 0.619 8.832 8.230 -0.028 0.000 0.442 25 D N 4.428 124.808 120.400 -0.032 0.000 2.421 25 D HA 0.286 4.926 4.640 -0.000 0.000 0.254 25 D C 0.602 176.883 176.300 -0.032 0.000 1.238 25 D CA -0.845 53.135 54.000 -0.034 0.000 0.919 25 D CB 2.169 42.949 40.800 -0.034 0.000 1.152 25 D HN 0.440 8.792 8.370 -0.030 0.000 0.552 26 T N 0.699 115.232 114.554 -0.034 0.000 3.051 26 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 26 T C 0.731 175.413 174.700 -0.030 0.000 1.127 26 T CA 1.473 63.556 62.100 -0.029 0.000 1.107 26 T CB -0.305 68.546 68.868 -0.028 0.000 0.898 26 T HN 0.490 8.707 8.240 -0.038 0.000 0.517 27 G N 0.653 109.431 108.800 -0.037 0.000 3.042 27 G HA2 0.091 4.051 3.960 -0.000 0.000 0.212 27 G HA3 0.091 4.051 3.960 -0.000 0.000 0.212 27 G C -1.512 173.366 174.900 -0.037 0.000 1.166 27 G CA -0.396 44.681 45.100 -0.039 0.000 0.767 27 G HN -0.397 8.045 8.290 -0.040 -0.177 0.546 28 A N 0.510 123.309 122.820 -0.034 0.000 2.274 28 A HA 0.283 4.603 4.320 -0.000 0.000 0.309 28 A C -0.552 177.017 177.584 -0.025 0.000 1.226 28 A CA -1.149 50.868 52.037 -0.033 0.000 0.853 28 A CB 1.272 20.253 19.000 -0.032 0.000 1.146 28 A HN -0.578 7.492 8.150 -0.031 0.061 0.518 29 D N 3.165 123.550 120.400 -0.024 0.000 2.183 29 D HA -0.185 4.455 4.640 -0.000 0.000 0.203 29 D C -0.342 175.953 176.300 -0.008 0.000 0.969 29 D CA 2.193 56.184 54.000 -0.014 0.000 0.842 29 D CB 0.265 41.058 40.800 -0.013 0.000 0.957 29 D HN 0.591 8.942 8.370 -0.032 0.000 0.484 30 D N -3.736 116.657 120.400 -0.011 0.000 2.419 30 D HA 0.208 4.848 4.640 -0.000 0.000 0.234 30 D C -0.781 175.516 176.300 -0.005 0.000 1.014 30 D CA -0.978 53.021 54.000 -0.002 0.000 0.919 30 D CB 2.734 43.534 40.800 -0.000 0.000 1.366 30 D HN -0.562 7.763 8.370 -0.019 0.035 0.490 31 T N 1.550 116.106 114.554 0.003 0.000 2.806 31 T HA 0.237 4.587 4.350 -0.000 0.000 0.290 31 T C -1.712 172.990 174.700 0.004 0.000 0.966 31 T CA 0.200 62.300 62.100 -0.000 0.000 1.060 31 T CB 0.870 69.740 68.868 0.004 0.000 0.927 31 T HN 0.442 8.735 8.240 0.012 -0.046 0.485 32 V N 7.052 126.962 119.914 -0.006 0.000 2.808 32 V HA 0.977 5.097 4.120 -0.000 0.000 0.308 32 V C -2.627 173.458 176.094 -0.015 0.000 1.099 32 V CA -1.475 60.822 62.300 -0.005 0.000 0.920 32 V CB 3.260 35.078 31.823 -0.009 0.000 1.014 32 V HN 0.556 8.738 8.190 -0.013 0.000 0.425 33 L N 5.890 127.103 121.223 -0.017 0.000 2.341 33 L HA 0.824 5.164 4.340 -0.000 0.000 0.267 33 L C -1.419 175.432 176.870 -0.032 0.000 1.009 33 L CA -1.797 53.025 54.840 -0.029 0.000 0.819 33 L CB 3.795 45.829 42.059 -0.041 0.000 1.323 33 L HN 1.014 9.134 8.230 -0.009 0.105 0.425 34 E N 1.659 121.838 120.200 -0.035 0.000 2.391 34 E HA -0.079 4.271 4.350 -0.000 0.000 0.255 34 E C -0.955 175.617 176.600 -0.048 0.000 1.187 34 E CA -1.147 55.231 56.400 -0.036 0.000 0.941 34 E CB 0.990 30.672 29.700 -0.031 0.000 1.010 34 E HN 0.487 9.264 8.360 -0.034 -0.438 0.458 35 E N 1.675 121.846 120.200 -0.049 0.000 2.465 35 E HA -0.154 4.196 4.350 -0.000 0.000 0.260 35 E C -1.878 174.684 176.600 -0.064 0.000 0.980 35 E CA 1.493 57.856 56.400 -0.062 0.000 0.927 35 E CB 0.449 30.115 29.700 -0.057 0.000 0.934 35 E HN 0.234 8.569 8.360 -0.042 0.000 0.459 36 M N 0.090 119.641 119.600 -0.083 0.000 2.682 36 M HA 0.218 4.698 4.480 -0.000 0.000 0.272 36 M C -1.534 174.704 176.300 -0.103 0.000 1.232 36 M CA -1.647 53.603 55.300 -0.083 0.000 0.849 36 M CB 3.990 36.536 32.600 -0.091 0.000 1.695 36 M HN -0.580 7.651 8.290 -0.099 0.000 0.481 37 S N 0.923 116.573 115.700 -0.083 0.000 2.474 37 S HA 0.172 4.642 4.470 -0.000 0.000 0.276 37 S C -0.812 173.713 174.600 -0.125 0.000 1.227 37 S CA -0.094 58.061 58.200 -0.075 0.000 1.050 37 S CB 0.221 63.402 63.200 -0.033 0.000 0.939 37 S HN 0.137 8.407 8.310 -0.068 0.000 0.490 38 L N 4.735 125.849 121.223 -0.182 0.000 2.342 38 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 38 L C -1.844 174.995 176.870 -0.050 0.000 1.008 38 L CA -3.291 51.384 54.840 -0.275 0.000 0.818 38 L CB 2.082 43.636 42.059 -0.843 0.000 1.296 38 L HN 0.186 8.339 8.230 -0.128 0.000 0.427 39 P HA 0.277 4.697 4.420 -0.000 0.000 0.279 39 P C -0.727 176.714 177.300 0.235 0.000 1.252 39 P CA -0.554 62.615 63.100 0.114 0.000 0.811 39 P CB 0.973 32.711 31.700 0.064 0.000 1.035 40 G N 0.306 109.264 108.800 0.264 0.000 2.362 40 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.517 40 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.517 40 G C -1.543 173.534 174.900 0.296 0.000 1.256 40 G CA -0.722 44.537 45.100 0.264 0.000 1.027 40 G HN -0.010 8.415 8.290 0.225 0.000 0.491 41 R N -0.489 120.108 120.500 0.161 0.000 2.573 41 R HA 0.373 4.713 4.340 -0.000 0.000 0.272 41 R C -1.336 174.917 176.300 -0.079 0.000 1.009 41 R CA -0.774 55.296 56.100 -0.050 0.000 1.059 41 R CB 1.464 31.690 30.300 -0.123 0.000 1.112 41 R HN 0.145 8.515 8.270 0.167 0.000 0.517 42 W N -3.252 117.851 121.300 -0.329 0.000 3.137 42 W HA 0.371 5.031 4.660 -0.000 0.000 0.324 42 W C -2.078 174.262 176.519 -0.298 0.000 1.253 42 W CA -1.318 55.682 57.345 -0.575 0.000 1.183 42 W CB 1.873 30.664 29.460 -1.115 0.000 1.424 42 W HN -0.081 7.588 8.180 -0.852 0.000 0.566 43 K N -1.434 119.010 120.400 0.073 0.000 2.316 43 K HA 0.594 4.914 4.320 -0.000 0.000 0.251 43 K C -1.945 174.801 176.600 0.243 0.000 0.934 43 K CA -3.348 52.977 56.287 0.063 0.000 0.802 43 K CB 0.796 33.281 32.500 -0.026 0.000 1.171 43 K HN 0.407 8.685 8.250 0.046 0.000 0.426 44 P HA 0.155 4.575 4.420 -0.000 0.000 0.269 44 P C -1.337 176.036 177.300 0.122 0.000 1.209 44 P CA -0.199 63.038 63.100 0.228 0.000 0.776 44 P CB 0.430 32.257 31.700 0.212 0.000 0.876 45 K N 1.521 121.983 120.400 0.103 0.000 2.522 45 K HA 0.333 4.653 4.320 -0.000 0.000 0.275 45 K C -2.126 174.530 176.600 0.093 0.000 1.006 45 K CA -1.077 55.261 56.287 0.085 0.000 0.890 45 K CB 3.984 36.529 32.500 0.074 0.000 1.475 45 K HN 0.770 8.985 8.250 0.103 0.097 0.441 46 M N 1.426 121.096 119.600 0.116 0.000 2.457 46 M HA 0.753 5.233 4.480 -0.000 0.000 0.300 46 M C -1.220 175.190 176.300 0.184 0.000 1.141 46 M CA -0.947 54.455 55.300 0.170 0.000 0.901 46 M CB 3.329 36.067 32.600 0.229 0.000 1.687 46 M HN -0.027 8.332 8.290 0.115 0.000 0.449 47 I N -3.804 116.840 120.570 0.124 0.000 2.892 47 I HA 0.658 4.828 4.170 -0.000 0.000 0.306 47 I C -2.361 173.556 176.117 -0.333 0.000 1.078 47 I CA -2.746 58.534 61.300 -0.033 0.000 1.032 47 I CB 4.167 42.138 38.000 -0.048 0.000 1.229 47 I HN 0.755 9.043 8.210 0.129 0.000 0.435 48 G N 0.157 108.550 108.800 -0.678 0.000 2.410 48 G HA2 0.681 4.641 3.960 -0.000 0.000 0.330 48 G HA3 0.681 4.641 3.960 -0.000 0.000 0.330 48 G C -1.094 173.512 174.900 -0.491 0.000 1.142 48 G CA -0.957 43.469 45.100 -1.124 0.000 0.902 48 G HN 0.309 8.346 8.290 -0.422 0.000 0.491 49 G N -0.205 108.365 108.800 -0.383 0.000 2.975 49 G HA2 0.491 4.451 3.960 -0.000 0.000 0.291 49 G HA3 0.491 4.451 3.960 -0.000 0.000 0.291 49 G C -0.875 173.935 174.900 -0.150 0.000 1.334 49 G CA -1.090 43.888 45.100 -0.203 0.000 0.843 49 G HN 0.185 8.216 8.290 -0.431 0.000 0.548 50 I N 0.549 121.063 120.570 -0.093 0.000 2.556 50 I HA -0.121 4.049 4.170 -0.000 0.000 0.284 50 I C 0.415 176.505 176.117 -0.046 0.000 1.114 50 I CA 1.998 63.262 61.300 -0.060 0.000 1.418 50 I CB -0.079 37.893 38.000 -0.046 0.000 1.394 50 I HN 0.349 8.508 8.210 -0.086 0.000 0.552 51 G N 5.889 114.676 108.800 -0.023 0.000 2.339 51 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.209 51 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.209 51 G C -0.917 173.999 174.900 0.027 0.000 1.015 51 G CA -0.717 44.382 45.100 -0.002 0.000 0.635 51 G HN 0.605 8.885 8.290 -0.016 0.000 0.499 52 G N -0.111 108.702 108.800 0.022 0.000 2.250 52 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.252 52 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.252 52 G C -2.900 172.051 174.900 0.085 0.000 1.325 52 G CA -0.404 44.779 45.100 0.138 0.000 1.091 52 G HN -0.654 7.547 8.290 -0.042 0.064 0.476 53 F N 0.839 120.788 119.950 -0.001 0.000 2.522 53 F HA 0.810 5.337 4.527 -0.000 0.000 0.324 53 F C -0.346 175.453 175.800 -0.001 0.000 1.077 53 F CA -1.292 56.708 58.000 -0.000 0.000 0.944 53 F CB 3.317 42.319 39.000 0.002 0.000 1.175 53 F HN -0.076 8.443 8.300 0.365 0.000 0.468 54 I N -2.042 118.621 120.570 0.155 0.000 2.740 54 I HA 0.504 4.674 4.170 -0.000 0.000 0.303 54 I C -1.683 174.500 176.117 0.110 0.000 1.044 54 I CA -1.731 59.631 61.300 0.103 0.000 1.064 54 I CB 3.472 41.496 38.000 0.039 0.000 1.249 54 I HN 0.926 9.193 8.210 0.095 0.000 0.433 55 K N 2.987 123.434 120.400 0.078 0.000 2.205 55 K HA 0.407 4.727 4.320 -0.000 0.000 0.279 55 K C -1.471 175.150 176.600 0.034 0.000 1.027 55 K CA 0.042 56.368 56.287 0.066 0.000 0.932 55 K CB 0.969 33.501 32.500 0.053 0.000 1.032 55 K HN 0.047 8.333 8.250 0.060 0.000 0.466 56 V N 3.036 122.973 119.914 0.037 0.000 3.078 56 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 56 V C -2.263 173.832 176.094 0.002 0.000 1.138 56 V CA -2.259 60.046 62.300 0.009 0.000 1.007 56 V CB 5.319 37.158 31.823 0.028 0.000 1.045 56 V HN 0.964 9.086 8.190 0.060 0.103 0.432 57 R N 1.356 121.822 120.500 -0.055 0.000 2.562 57 R HA 0.754 5.094 4.340 -0.000 0.000 0.298 57 R C -2.305 173.997 176.300 0.004 0.000 0.961 57 R CA -2.391 53.672 56.100 -0.062 0.000 0.881 57 R CB 2.582 32.589 30.300 -0.488 0.000 1.159 57 R HN 0.624 8.859 8.270 -0.059 0.000 0.450 58 Q N 3.615 123.436 119.800 0.034 0.000 2.278 58 Q HA 0.541 4.881 4.340 -0.000 0.000 0.257 58 Q C -1.615 174.359 176.000 -0.044 0.000 0.928 58 Q CA -1.028 54.810 55.803 0.059 0.000 0.932 58 Q CB 2.935 31.712 28.738 0.065 0.000 1.221 58 Q HN 0.841 9.048 8.270 0.100 0.122 0.434 59 Y N 6.371 126.737 120.300 0.110 0.000 2.393 59 Y HA 0.291 4.841 4.550 -0.000 0.000 0.341 59 Y C -1.389 174.556 175.900 0.074 0.000 0.988 59 Y CA -1.049 57.119 58.100 0.114 0.000 1.078 59 Y CB 2.841 41.353 38.460 0.088 0.000 1.203 59 Y HN 0.905 9.414 8.280 0.381 0.000 0.453 60 D N 1.209 121.733 120.400 0.207 0.000 2.392 60 D HA 0.253 4.893 4.640 -0.000 0.000 0.246 60 D C 0.004 176.377 176.300 0.122 0.000 1.013 60 D CA -0.759 53.320 54.000 0.132 0.000 0.993 60 D CB 2.027 42.876 40.800 0.082 0.000 1.219 60 D HN 0.385 8.879 8.370 0.207 0.000 0.538 61 Q N -3.746 116.105 119.800 0.084 0.000 2.481 61 Q HA -0.415 3.925 4.340 -0.000 0.000 0.272 61 Q C -0.788 175.251 176.000 0.066 0.000 1.157 61 Q CA 1.257 57.100 55.803 0.067 0.000 0.935 61 Q CB -1.469 27.305 28.738 0.060 0.000 1.338 61 Q HN 0.541 8.855 8.270 0.073 0.000 0.494 62 I N 0.111 120.722 120.570 0.069 0.000 2.395 62 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 62 I C -0.616 175.516 176.117 0.025 0.000 1.023 62 I CA -1.690 59.635 61.300 0.041 0.000 1.350 62 I CB 0.193 38.209 38.000 0.027 0.000 1.409 62 I HN 0.271 8.416 8.210 0.077 0.111 0.507 63 L N 8.627 129.859 121.223 0.016 0.000 2.367 63 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 63 L C -1.797 175.076 176.870 0.005 0.000 1.129 63 L CA 0.326 55.174 54.840 0.013 0.000 0.839 63 L CB 0.782 42.848 42.059 0.012 0.000 1.133 63 L HN 0.282 8.519 8.230 0.013 0.000 0.453 64 I N 4.344 124.920 120.570 0.011 0.000 2.582 64 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 64 I C -1.633 174.495 176.117 0.019 0.000 1.066 64 I CA -1.294 60.010 61.300 0.007 0.000 1.053 64 I CB 3.085 41.087 38.000 0.003 0.000 1.241 64 I HN 0.937 9.052 8.210 0.018 0.106 0.421 65 E N 4.447 124.658 120.200 0.018 0.000 2.191 65 E HA 0.707 5.057 4.350 -0.000 0.000 0.278 65 E C -1.292 175.328 176.600 0.032 0.000 0.972 65 E CA -1.169 55.253 56.400 0.036 0.000 0.804 65 E CB 2.770 32.490 29.700 0.033 0.000 1.110 65 E HN 0.585 8.842 8.360 0.008 0.108 0.394 66 I N 3.047 123.647 120.570 0.049 0.000 2.468 66 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 66 I C -0.351 175.776 176.117 0.017 0.000 1.038 66 I CA -1.097 60.208 61.300 0.008 0.000 1.083 66 I CB 1.561 39.544 38.000 -0.029 0.000 1.223 66 I HN 0.761 8.912 8.210 0.090 0.113 0.443 67 C N 8.989 128.301 119.300 0.021 0.000 0.168 67 C HA -0.339 4.121 4.460 -0.000 0.000 0.017 67 C C 0.436 175.524 174.990 0.164 0.000 0.171 67 C CA 2.833 61.900 59.018 0.083 0.000 0.499 67 C CB -0.880 26.892 27.740 0.054 0.000 3.212 67 C HN 0.929 9.165 8.230 0.009 0.000 1.118 68 G N 0.810 109.781 108.800 0.284 0.000 2.920 68 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.208 68 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.208 68 G C -1.160 173.815 174.900 0.126 0.000 1.159 68 G CA 0.049 45.231 45.100 0.137 0.000 0.784 68 G HN 0.225 8.780 8.290 0.442 0.000 0.535 69 H N 0.975 120.046 119.070 0.002 0.000 2.610 69 H HA 0.046 4.602 4.556 -0.000 0.000 0.336 69 H C -0.562 174.767 175.328 0.002 0.000 1.087 69 H CA -0.662 55.388 56.048 0.003 0.000 1.405 69 H CB 1.244 31.008 29.762 0.003 0.000 1.460 69 H HN -0.237 8.130 8.280 0.456 0.187 0.538 70 K N 3.007 123.465 120.400 0.096 0.000 2.118 70 K HA 0.681 5.001 4.320 -0.000 0.000 0.254 70 K C -1.463 175.174 176.600 0.061 0.000 0.961 70 K CA -0.789 55.535 56.287 0.062 0.000 0.876 70 K CB 2.178 34.697 32.500 0.032 0.000 1.077 70 K HN 0.249 8.536 8.250 0.061 0.000 0.440 71 A N 1.593 124.440 122.820 0.045 0.000 2.602 71 A HA 0.612 4.932 4.320 -0.000 0.000 0.290 71 A C -2.498 175.103 177.584 0.029 0.000 1.114 71 A CA -0.875 51.184 52.037 0.038 0.000 0.683 71 A CB 3.839 22.862 19.000 0.038 0.000 1.281 71 A HN 0.818 8.991 8.150 0.038 0.000 0.416 72 I N -1.082 119.505 120.570 0.028 0.000 2.619 72 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 72 I C -0.952 175.184 176.117 0.031 0.000 1.100 72 I CA -0.905 60.412 61.300 0.028 0.000 1.043 72 I CB 3.656 41.673 38.000 0.028 0.000 1.239 72 I HN -0.353 8.076 8.210 0.028 -0.202 0.420 73 G N 4.925 113.747 108.800 0.036 0.000 2.510 73 G HA2 0.240 4.200 3.960 -0.000 0.000 0.277 73 G HA3 0.240 4.200 3.960 -0.000 0.000 0.277 73 G C -2.618 172.315 174.900 0.056 0.000 1.223 73 G CA 0.308 45.433 45.100 0.041 0.000 0.887 73 G HN 0.336 8.543 8.290 0.037 0.105 0.485 74 T N 2.413 117.001 114.554 0.057 0.000 2.799 74 T HA 0.645 4.995 4.350 -0.000 0.000 0.286 74 T C -0.853 173.893 174.700 0.076 0.000 0.973 74 T CA 0.169 62.315 62.100 0.078 0.000 1.035 74 T CB 0.683 69.591 68.868 0.066 0.000 0.932 74 T HN -0.033 8.234 8.240 0.045 0.000 0.469 75 V N 2.026 122.007 119.914 0.111 0.000 2.735 75 V HA 0.977 5.097 4.120 -0.000 0.000 0.310 75 V C -2.095 174.086 176.094 0.145 0.000 1.061 75 V CA -2.395 59.959 62.300 0.089 0.000 0.913 75 V CB 3.207 35.054 31.823 0.040 0.000 1.005 75 V HN 0.697 8.986 8.190 0.165 0.000 0.428 76 L N 5.339 126.618 121.223 0.094 0.000 2.296 76 L HA 0.785 5.125 4.340 -0.000 0.000 0.286 76 L C -1.290 175.623 176.870 0.071 0.000 1.023 76 L CA -1.472 53.428 54.840 0.100 0.000 0.812 76 L CB 1.610 43.702 42.059 0.054 0.000 1.223 76 L HN 0.228 8.491 8.230 0.055 0.000 0.421 77 V N 4.313 124.282 119.914 0.091 0.000 2.459 77 V HA 0.779 4.899 4.120 -0.000 0.000 0.295 77 V C -1.282 174.802 176.094 -0.016 0.000 1.029 77 V CA -1.694 60.619 62.300 0.021 0.000 0.874 77 V CB 1.655 33.493 31.823 0.024 0.000 0.985 77 V HN 0.752 9.025 8.190 0.138 0.000 0.438 78 G N 3.268 112.050 108.800 -0.031 0.000 2.488 78 G HA2 0.470 4.430 3.960 -0.000 0.000 0.301 78 G HA3 0.470 4.430 3.960 -0.000 0.000 0.301 78 G C -3.544 171.338 174.900 -0.030 0.000 1.339 78 G CA 0.385 45.464 45.100 -0.034 0.000 0.803 78 G HN 0.939 9.211 8.290 -0.030 0.000 0.482 79 P HA 0.124 4.544 4.420 -0.000 0.000 0.225 79 P C -1.546 175.745 177.300 -0.016 0.000 1.813 79 P CA -0.821 62.268 63.100 -0.019 0.000 1.013 79 P CB -1.562 30.131 31.700 -0.013 0.000 1.961 80 T N 2.143 116.685 114.554 -0.020 0.000 2.922 80 T HA 0.344 4.694 4.350 -0.000 0.000 0.285 80 T C -1.117 173.571 174.700 -0.020 0.000 1.005 80 T CA -3.300 58.788 62.100 -0.020 0.000 1.061 80 T CB 1.003 69.857 68.868 -0.023 0.000 1.007 80 T HN -0.466 7.754 8.240 -0.022 0.007 0.502 81 P HA 0.005 4.425 4.420 -0.000 0.000 0.221 81 P C -1.827 175.462 177.300 -0.019 0.000 1.150 81 P CA 0.926 64.016 63.100 -0.018 0.000 0.800 81 P CB 0.309 31.998 31.700 -0.017 0.000 0.787 82 V N -2.666 117.235 119.914 -0.021 0.000 3.049 82 V HA 0.174 4.294 4.120 -0.000 0.000 0.309 82 V C -2.487 173.593 176.094 -0.023 0.000 1.148 82 V CA -2.341 59.946 62.300 -0.021 0.000 0.990 82 V CB 3.621 35.432 31.823 -0.021 0.000 1.039 82 V HN -0.540 7.607 8.190 -0.023 0.029 0.430 83 N N 4.570 123.256 118.700 -0.023 0.000 2.444 83 N HA 0.434 5.174 4.740 -0.000 0.000 0.271 83 N C -1.478 174.017 175.510 -0.024 0.000 1.069 83 N CA 0.020 53.056 53.050 -0.024 0.000 0.965 83 N CB 0.968 39.441 38.487 -0.025 0.000 1.092 83 N HN 0.250 8.617 8.380 -0.022 0.000 0.476 84 V N 5.168 125.067 119.914 -0.024 0.000 2.487 84 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 84 V C -1.237 174.843 176.094 -0.022 0.000 1.028 84 V CA -1.130 61.155 62.300 -0.025 0.000 0.860 84 V CB 2.921 34.728 31.823 -0.027 0.000 0.991 84 V HN 0.922 9.099 8.190 -0.023 0.000 0.427 85 I N 6.965 127.521 120.570 -0.023 0.000 2.304 85 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 85 I C -0.760 175.344 176.117 -0.021 0.000 1.018 85 I CA -2.948 58.339 61.300 -0.021 0.000 1.260 85 I CB -0.891 37.094 38.000 -0.026 0.000 1.390 85 I HN 0.772 8.966 8.210 -0.026 0.000 0.475 86 G N 4.924 113.714 108.800 -0.016 0.000 2.705 86 G HA2 0.614 4.574 3.960 -0.000 0.000 0.299 86 G HA3 0.614 4.574 3.960 -0.000 0.000 0.299 86 G C 0.305 175.199 174.900 -0.011 0.000 1.315 86 G CA -1.683 43.407 45.100 -0.016 0.000 1.045 86 G HN 0.228 8.511 8.290 -0.011 0.000 0.517 87 R N 0.300 120.794 120.500 -0.010 0.000 2.152 87 R HA -0.471 3.869 4.340 -0.000 0.000 0.232 87 R C 2.506 178.806 176.300 -0.000 0.000 1.117 87 R CA 4.015 60.112 56.100 -0.006 0.000 0.981 87 R CB -0.123 30.175 30.300 -0.005 0.000 0.870 87 R HN 0.798 8.951 8.270 -0.013 0.110 0.451 88 N N 0.076 118.777 118.700 0.003 0.000 2.137 88 N HA -0.290 4.450 4.740 -0.000 0.000 0.190 88 N C 1.432 176.948 175.510 0.009 0.000 1.017 88 N CA 2.969 56.024 53.050 0.008 0.000 0.859 88 N CB -0.608 37.887 38.487 0.013 0.000 1.002 88 N HN -0.362 8.009 8.380 0.001 0.010 0.428 89 L N -1.573 119.652 121.223 0.005 0.000 2.408 89 L HA 0.117 4.457 4.340 -0.000 0.000 0.215 89 L C 1.268 178.138 176.870 -0.002 0.000 1.081 89 L CA 0.701 55.544 54.840 0.005 0.000 0.840 89 L CB 0.090 42.150 42.059 0.002 0.000 1.002 89 L HN -0.305 7.807 8.230 0.001 0.119 0.468 90 L N -0.905 120.313 121.223 -0.008 0.000 2.201 90 L HA -0.452 3.888 4.340 -0.000 0.000 0.212 90 L C 1.596 178.464 176.870 -0.004 0.000 1.105 90 L CA 3.772 58.604 54.840 -0.014 0.000 0.775 90 L CB -0.866 41.183 42.059 -0.017 0.000 0.913 90 L HN 0.198 8.354 8.230 -0.007 0.070 0.440 91 T N -4.023 110.533 114.554 0.004 0.000 2.833 91 T HA -0.283 4.067 4.350 -0.000 0.000 0.269 91 T C 2.462 177.173 174.700 0.018 0.000 1.054 91 T CA 3.098 65.204 62.100 0.010 0.000 1.135 91 T CB -0.738 68.137 68.868 0.011 0.000 0.869 91 T HN -0.024 8.208 8.240 0.003 0.010 0.466 92 Q N 0.857 120.668 119.800 0.019 0.000 2.187 92 Q HA -0.073 4.267 4.340 -0.000 0.000 0.199 92 Q C 1.633 177.662 176.000 0.049 0.000 0.957 92 Q CA 2.280 58.102 55.803 0.031 0.000 0.857 92 Q CB 0.598 29.355 28.738 0.031 0.000 0.929 92 Q HN -0.409 7.728 8.270 0.014 0.141 0.453 93 I N -9.014 111.577 120.570 0.035 0.000 3.735 93 I HA 0.172 4.342 4.170 -0.000 0.000 0.310 93 I C -0.217 175.935 176.117 0.058 0.000 1.270 93 I CA -0.394 60.942 61.300 0.061 0.000 1.207 93 I CB 0.056 38.026 38.000 -0.051 0.000 1.013 93 I HN -0.615 7.603 8.210 0.013 0.000 0.452 94 G N -0.005 108.818 108.800 0.038 0.000 2.182 94 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.248 94 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.248 94 G C -0.301 174.610 174.900 0.018 0.000 1.042 94 G CA 0.090 45.212 45.100 0.036 0.000 0.775 94 G HN -0.765 7.348 8.290 0.030 0.196 0.501 95 C N -1.619 117.681 119.300 -0.001 0.000 2.601 95 C HA 0.239 4.699 4.460 -0.000 0.000 0.409 95 C C 0.081 175.074 174.990 0.005 0.000 1.293 95 C CA 1.037 60.050 59.018 -0.009 0.000 2.101 95 C CB 0.706 28.429 27.740 -0.029 0.000 2.639 95 C HN -0.085 8.144 8.230 -0.002 0.000 0.592 96 T N 6.801 121.361 114.554 0.010 0.000 2.906 96 T HA 0.306 4.656 4.350 -0.000 0.000 0.295 96 T C -1.308 173.412 174.700 0.032 0.000 1.061 96 T CA -0.402 61.711 62.100 0.022 0.000 1.000 96 T CB 1.508 70.389 68.868 0.022 0.000 1.103 96 T HN 0.220 8.464 8.240 0.008 0.000 0.486 97 L N 3.463 124.718 121.223 0.052 0.000 2.329 97 L HA 0.475 4.815 4.340 -0.000 0.000 0.279 97 L C -0.933 176.019 176.870 0.137 0.000 1.014 97 L CA -0.209 54.681 54.840 0.083 0.000 0.814 97 L CB 1.701 43.806 42.059 0.077 0.000 1.257 97 L HN 0.227 8.489 8.230 0.052 0.000 0.424 98 N N 3.427 122.227 118.700 0.167 0.000 2.310 98 N HA 0.309 5.049 4.740 -0.000 0.000 0.292 98 N C -1.716 173.969 175.510 0.292 0.000 1.049 98 N CA 0.286 53.433 53.050 0.161 0.000 0.849 98 N CB 2.489 41.022 38.487 0.078 0.000 1.532 98 N HN 0.210 8.672 8.380 0.136 0.000 0.479 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 8.263 8.300 -0.062 0.000 0.574