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 3d1x_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFMKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 1.028 120.842 119.800 0.024 0.000 2.368 2 Q HA 0.608 4.947 4.340 -0.001 0.000 0.263 2 Q C -1.073 174.946 176.000 0.032 0.000 1.009 2 Q CA -0.567 55.251 55.803 0.025 0.000 0.818 2 Q CB 0.769 29.526 28.738 0.032 0.000 1.239 2 Q HN 0.368 8.638 8.270 -0.000 0.000 0.464 3 I N 4.425 125.008 120.570 0.023 0.000 2.330 3 I HA 0.246 4.415 4.170 -0.001 0.000 0.289 3 I C 0.663 176.794 176.117 0.024 0.000 1.001 3 I CA -0.657 60.659 61.300 0.026 0.000 1.193 3 I CB 1.492 39.498 38.000 0.010 0.000 1.345 3 I HN 0.681 8.891 8.210 -0.000 0.000 0.461 4 T N 3.682 118.270 114.554 0.056 0.000 2.788 4 T HA 0.453 4.802 4.350 -0.001 0.000 0.280 4 T C 0.468 175.145 174.700 -0.037 0.000 0.984 4 T CA -0.508 61.612 62.100 0.033 0.000 0.972 4 T CB 1.303 70.297 68.868 0.210 0.000 1.039 4 T HN 0.497 8.738 8.240 -0.000 0.000 0.530 5 L N -0.586 120.491 121.223 -0.243 0.000 3.122 5 L HA 0.338 4.677 4.340 -0.001 0.000 0.274 5 L C 1.027 177.736 176.870 -0.269 0.000 1.222 5 L CA -0.556 54.139 54.840 -0.241 0.000 1.028 5 L CB -0.087 41.811 42.059 -0.268 0.000 1.386 5 L HN 0.754 8.984 8.230 -0.000 0.000 0.578 6 W N 1.115 122.410 121.300 -0.007 0.000 2.425 6 W HA -0.026 4.633 4.660 -0.001 0.000 0.277 6 W C 1.031 177.545 176.519 -0.008 0.000 1.231 6 W CA 0.387 57.727 57.345 -0.008 0.000 1.248 6 W CB 0.095 29.551 29.460 -0.006 0.000 1.117 6 W HN -0.017 8.163 8.180 -0.000 0.000 0.568 7 K N -0.149 120.353 120.400 0.169 0.000 2.352 7 K HA 0.433 4.752 4.320 -0.001 0.000 0.240 7 K C -0.121 176.502 176.600 0.039 0.000 1.017 7 K CA -1.172 55.171 56.287 0.093 0.000 0.851 7 K CB 1.529 34.083 32.500 0.090 0.000 1.261 7 K HN -0.343 7.907 8.250 -0.000 0.000 0.451 8 R N 2.010 122.524 120.500 0.023 0.000 2.585 8 R HA 0.032 4.371 4.340 -0.001 0.000 0.275 8 R C -1.989 174.316 176.300 0.007 0.000 1.018 8 R CA -1.025 55.078 56.100 0.005 0.000 1.072 8 R CB -0.047 30.255 30.300 0.003 0.000 0.953 8 R HN 0.300 8.570 8.270 -0.000 0.000 0.419 9 P HA 0.083 4.503 4.420 -0.000 0.000 0.238 9 P C -0.752 176.548 177.300 0.000 0.000 1.794 9 P CA 0.153 63.253 63.100 -0.001 0.000 1.088 9 P CB 0.141 31.834 31.700 -0.013 0.000 1.923 10 L N 2.982 124.209 121.223 0.006 0.000 2.312 10 L HA 0.515 4.854 4.340 -0.001 0.000 0.281 10 L C 0.888 177.763 176.870 0.009 0.000 1.070 10 L CA -0.767 54.076 54.840 0.006 0.000 0.805 10 L CB 1.572 43.636 42.059 0.007 0.000 1.174 10 L HN 0.116 8.346 8.230 -0.000 0.000 0.434 11 V N -0.856 119.063 119.914 0.008 0.000 3.160 11 V HA 0.599 4.718 4.120 -0.001 0.000 0.310 11 V C -0.154 175.948 176.094 0.012 0.000 1.181 11 V CA -0.692 61.616 62.300 0.013 0.000 1.047 11 V CB 1.920 33.751 31.823 0.014 0.000 1.068 11 V HN 0.632 8.822 8.190 -0.000 0.000 0.441 12 T N 3.862 118.426 114.554 0.017 0.000 2.817 12 T HA 0.660 5.010 4.350 -0.001 0.000 0.293 12 T C 0.038 174.748 174.700 0.017 0.000 0.964 12 T CA 0.146 62.254 62.100 0.014 0.000 1.085 12 T CB 0.477 69.353 68.868 0.014 0.000 0.921 12 T HN 0.936 9.176 8.240 -0.000 0.000 0.502 13 I N -0.220 120.356 120.570 0.011 0.000 2.797 13 I HA 0.794 4.963 4.170 -0.001 0.000 0.307 13 I C -0.566 175.554 176.117 0.005 0.000 1.033 13 I CA -1.288 60.019 61.300 0.011 0.000 1.071 13 I CB 2.082 40.086 38.000 0.006 0.000 1.255 13 I HN 0.378 8.588 8.210 -0.000 0.000 0.445 14 K N 5.000 125.403 120.400 0.004 0.000 2.463 14 K HA 0.692 5.011 4.320 -0.001 0.000 0.255 14 K C -1.868 174.728 176.600 -0.007 0.000 0.942 14 K CA -0.630 55.655 56.287 -0.002 0.000 0.814 14 K CB 2.038 34.538 32.500 -0.001 0.000 1.122 14 K HN 0.835 9.085 8.250 -0.000 0.000 0.425 15 I N 2.787 123.347 120.570 -0.016 0.000 2.644 15 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 15 I C 0.334 176.429 176.117 -0.037 0.000 1.180 15 I CA 0.000 61.284 61.300 -0.027 0.000 1.040 15 I CB 1.848 39.828 38.000 -0.032 0.000 1.255 15 I HN 0.876 9.086 8.210 -0.000 0.000 0.422 16 G N 4.607 113.382 108.800 -0.041 0.000 2.258 16 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.274 16 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.274 16 G C 1.064 175.946 174.900 -0.031 0.000 1.021 16 G CA 0.639 45.712 45.100 -0.044 0.000 0.798 16 G HN 2.104 10.395 8.290 -0.000 0.000 0.507 17 G N -2.125 106.662 108.800 -0.022 0.000 2.179 17 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 17 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 17 G C 0.241 175.132 174.900 -0.015 0.000 0.977 17 G CA 1.107 46.197 45.100 -0.016 0.000 0.641 17 G HN 1.185 9.475 8.290 -0.000 0.000 0.533 18 Q N -0.247 119.542 119.800 -0.019 0.000 2.282 18 Q HA 0.681 5.020 4.340 -0.001 0.000 0.260 18 Q C 0.146 176.138 176.000 -0.014 0.000 0.964 18 Q CA -0.745 55.047 55.803 -0.017 0.000 0.880 18 Q CB 1.890 30.614 28.738 -0.023 0.000 1.286 18 Q HN 0.348 8.618 8.270 -0.000 0.000 0.445 19 L N 2.468 123.685 121.223 -0.010 0.000 2.326 19 L HA 0.451 4.790 4.340 -0.001 0.000 0.278 19 L C -0.057 176.808 176.870 -0.008 0.000 1.092 19 L CA -0.071 54.765 54.840 -0.007 0.000 0.810 19 L CB 0.506 42.563 42.059 -0.003 0.000 1.153 19 L HN 0.447 8.677 8.230 -0.000 0.000 0.439 20 K N 1.939 122.335 120.400 -0.006 0.000 2.482 20 K HA 0.385 4.704 4.320 -0.001 0.000 0.257 20 K C -1.196 175.402 176.600 -0.003 0.000 0.969 20 K CA -0.889 55.394 56.287 -0.007 0.000 0.842 20 K CB 2.746 35.238 32.500 -0.012 0.000 1.359 20 K HN 0.460 8.710 8.250 -0.000 0.000 0.441 21 E N 0.969 121.168 120.200 -0.003 0.000 2.249 21 E HA 0.554 4.903 4.350 -0.001 0.000 0.280 21 E C -1.488 175.111 176.600 -0.002 0.000 1.016 21 E CA -0.525 55.874 56.400 -0.000 0.000 0.830 21 E CB 1.281 30.981 29.700 0.000 0.000 1.081 21 E HN 0.619 8.979 8.360 -0.000 0.000 0.395 22 A N 3.825 126.645 122.820 -0.000 0.000 2.587 22 A HA 0.499 4.818 4.320 -0.001 0.000 0.293 22 A C -1.822 175.761 177.584 -0.002 0.000 1.087 22 A CA -0.785 51.251 52.037 -0.002 0.000 0.692 22 A CB 1.351 20.350 19.000 -0.002 0.000 1.291 22 A HN 0.556 8.706 8.150 -0.000 0.000 0.407 23 L N 1.386 122.606 121.223 -0.005 0.000 2.275 23 L HA 0.556 4.895 4.340 -0.001 0.000 0.288 23 L C -0.755 176.109 176.870 -0.009 0.000 1.046 23 L CA -0.267 54.569 54.840 -0.007 0.000 0.805 23 L CB 0.735 42.788 42.059 -0.009 0.000 1.193 23 L HN 0.579 8.809 8.230 -0.000 0.000 0.426 24 L N 5.059 126.275 121.223 -0.012 0.000 2.385 24 L HA 0.270 4.610 4.340 -0.001 0.000 0.281 24 L C -0.438 176.421 176.870 -0.018 0.000 1.106 24 L CA -0.027 54.803 54.840 -0.016 0.000 0.856 24 L CB 0.278 42.325 42.059 -0.020 0.000 1.186 24 L HN 0.584 8.814 8.230 -0.000 0.000 0.453 25 D N 1.901 122.292 120.400 -0.016 0.000 2.438 25 D HA 0.096 4.736 4.640 -0.001 0.000 0.257 25 D C 1.235 177.526 176.300 -0.015 0.000 1.148 25 D CA -0.373 53.617 54.000 -0.017 0.000 0.902 25 D CB 1.357 42.148 40.800 -0.015 0.000 1.062 25 D HN 0.575 8.945 8.370 -0.000 0.000 0.518 26 T N -0.389 114.156 114.554 -0.016 0.000 3.007 26 T HA -0.024 4.325 4.350 -0.001 0.000 0.270 26 T C 1.754 176.448 174.700 -0.011 0.000 1.107 26 T CA 0.849 62.942 62.100 -0.011 0.000 1.118 26 T CB 0.014 68.877 68.868 -0.009 0.000 0.889 26 T HN 0.288 8.528 8.240 -0.000 0.000 0.506 27 G N 0.750 109.540 108.800 -0.016 0.000 2.813 27 G HA2 0.466 4.425 3.960 -0.001 0.000 0.209 27 G HA3 0.466 4.425 3.960 -0.001 0.000 0.209 27 G C 0.503 175.395 174.900 -0.013 0.000 1.150 27 G CA 0.066 45.156 45.100 -0.016 0.000 0.785 27 G HN 0.836 9.126 8.290 -0.000 0.000 0.535 28 A N 0.464 123.278 122.820 -0.010 0.000 2.274 28 A HA 0.526 4.845 4.320 -0.001 0.000 0.309 28 A C 0.683 178.268 177.584 0.001 0.000 1.226 28 A CA -0.453 51.581 52.037 -0.006 0.000 0.853 28 A CB 0.816 19.813 19.000 -0.005 0.000 1.146 28 A HN 0.043 8.193 8.150 -0.000 0.000 0.518 29 D N 0.839 121.243 120.400 0.006 0.000 2.144 29 D HA -0.031 4.608 4.640 -0.001 0.000 0.200 29 D C -0.033 176.276 176.300 0.015 0.000 0.978 29 D CA 1.544 55.550 54.000 0.011 0.000 0.833 29 D CB 0.240 41.050 40.800 0.017 0.000 0.961 29 D HN 0.608 8.978 8.370 -0.000 0.000 0.470 30 D N -0.759 119.651 120.400 0.017 0.000 2.423 30 D HA 0.280 4.919 4.640 -0.001 0.000 0.235 30 D C -0.426 175.885 176.300 0.018 0.000 1.011 30 D CA -0.335 53.678 54.000 0.022 0.000 0.963 30 D CB 1.740 42.558 40.800 0.030 0.000 1.349 30 D HN -0.273 8.097 8.370 -0.000 0.000 0.508 31 T N 0.564 115.132 114.554 0.023 0.000 2.767 31 T HA 0.474 4.823 4.350 -0.001 0.000 0.284 31 T C -0.210 174.503 174.700 0.022 0.000 0.973 31 T CA -0.486 61.625 62.100 0.019 0.000 0.996 31 T CB 0.914 69.794 68.868 0.020 0.000 0.927 31 T HN 0.037 8.277 8.240 -0.000 0.000 0.456 32 V N 5.413 125.335 119.914 0.013 0.000 2.525 32 V HA 0.537 4.656 4.120 -0.001 0.000 0.299 32 V C -0.655 175.441 176.094 0.002 0.000 1.034 32 V CA -0.926 61.381 62.300 0.012 0.000 0.863 32 V CB 1.622 33.450 31.823 0.009 0.000 0.999 32 V HN 0.717 8.907 8.190 -0.000 0.000 0.423 33 I N 3.275 123.844 120.570 -0.002 0.000 2.646 33 I HA 0.439 4.608 4.170 -0.001 0.000 0.299 33 I C 0.574 176.678 176.117 -0.021 0.000 1.036 33 I CA -0.689 60.603 61.300 -0.014 0.000 1.074 33 I CB 2.214 40.201 38.000 -0.022 0.000 1.258 33 I HN 0.888 9.098 8.210 -0.000 0.000 0.430 34 E N 3.044 123.230 120.200 -0.024 0.000 2.442 34 E HA -0.031 4.318 4.350 -0.001 0.000 0.260 34 E C -0.249 176.327 176.600 -0.040 0.000 1.148 34 E CA -0.458 55.925 56.400 -0.028 0.000 0.976 34 E CB 0.666 30.352 29.700 -0.024 0.000 0.967 34 E HN 0.463 8.823 8.360 -0.000 0.000 0.454 35 E N 1.876 122.051 120.200 -0.042 0.000 2.652 35 E HA 0.008 4.358 4.350 -0.001 0.000 0.255 35 E C -0.388 176.178 176.600 -0.056 0.000 0.952 35 E CA 0.789 57.158 56.400 -0.052 0.000 0.947 35 E CB 0.106 29.779 29.700 -0.045 0.000 0.912 35 E HN 0.550 8.910 8.360 -0.000 0.000 0.489 36 M N 1.445 120.999 119.600 -0.076 0.000 2.833 36 M HA 0.367 4.846 4.480 -0.001 0.000 0.270 36 M C -1.049 175.181 176.300 -0.117 0.000 1.209 36 M CA -0.955 54.294 55.300 -0.085 0.000 0.826 36 M CB 1.567 34.114 32.600 -0.088 0.000 1.657 36 M HN 0.229 8.519 8.290 -0.000 0.000 0.492 37 S N 1.214 116.850 115.700 -0.107 0.000 2.499 37 S HA 0.780 5.249 4.470 -0.001 0.000 0.279 37 S C -1.014 173.469 174.600 -0.195 0.000 1.219 37 S CA -0.566 57.564 58.200 -0.117 0.000 1.062 37 S CB 0.205 63.371 63.200 -0.057 0.000 0.978 37 S HN 0.602 8.912 8.310 -0.000 0.000 0.489 38 L N 5.380 126.413 121.223 -0.316 0.000 2.371 38 L HA 0.618 4.958 4.340 -0.001 0.000 0.262 38 L C -2.093 174.660 176.870 -0.194 0.000 1.006 38 L CA -2.255 52.343 54.840 -0.403 0.000 0.818 38 L CB 2.372 43.900 42.059 -0.886 0.000 1.354 38 L HN 0.535 8.765 8.230 -0.000 0.000 0.415 39 P HA 0.442 4.862 4.420 -0.000 0.000 0.276 39 P C -0.031 177.380 177.300 0.185 0.000 1.244 39 P CA 0.187 63.321 63.100 0.057 0.000 0.801 39 P CB 1.311 33.032 31.700 0.035 0.000 1.006 40 G N 1.024 109.940 108.800 0.194 0.000 2.660 40 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.247 40 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.247 40 G C -0.803 174.253 174.900 0.260 0.000 1.328 40 G CA -0.834 44.388 45.100 0.203 0.000 0.884 40 G HN 0.699 8.989 8.290 -0.000 0.000 0.531 41 R N -0.203 120.388 120.500 0.151 0.000 2.528 41 R HA 0.572 4.911 4.340 -0.001 0.000 0.271 41 R C 0.382 176.688 176.300 0.009 0.000 1.056 41 R CA 0.007 56.135 56.100 0.047 0.000 1.117 41 R CB 0.872 31.140 30.300 -0.054 0.000 1.085 41 R HN 0.721 8.991 8.270 -0.000 0.000 0.530 42 W N 0.769 121.891 121.300 -0.297 0.000 2.820 42 W HA 0.576 5.235 4.660 -0.002 0.000 0.350 42 W C -1.205 175.158 176.519 -0.261 0.000 1.116 42 W CA -1.034 56.009 57.345 -0.503 0.000 1.146 42 W CB 0.646 29.533 29.460 -0.954 0.000 1.433 42 W HN 0.314 8.494 8.180 -0.000 0.000 0.561 43 K N 1.805 122.234 120.400 0.048 0.000 2.340 43 K HA 0.492 4.812 4.320 -0.001 0.000 0.244 43 K C -2.471 174.253 176.600 0.205 0.000 0.973 43 K CA -1.743 54.534 56.287 -0.015 0.000 0.828 43 K CB 2.547 35.036 32.500 -0.017 0.000 1.226 43 K HN 0.089 8.339 8.250 -0.000 0.000 0.437 44 P HA 0.219 4.639 4.420 -0.000 0.000 0.277 44 P C -1.358 176.016 177.300 0.123 0.000 1.240 44 P CA -0.361 62.864 63.100 0.208 0.000 0.798 44 P CB 1.098 32.862 31.700 0.107 0.000 0.979 45 K N 1.819 122.290 120.400 0.117 0.000 2.542 45 K HA 0.481 4.800 4.320 -0.001 0.000 0.259 45 K C -1.197 175.447 176.600 0.072 0.000 0.932 45 K CA -0.695 55.638 56.287 0.077 0.000 0.820 45 K CB 1.709 34.252 32.500 0.072 0.000 1.345 45 K HN 0.371 8.621 8.250 -0.000 0.000 0.432 46 M N 5.616 125.254 119.600 0.063 0.000 2.227 46 M HA 0.424 4.903 4.480 -0.001 0.000 0.335 46 M C -0.398 175.994 176.300 0.153 0.000 1.053 46 M CA -0.765 54.586 55.300 0.085 0.000 0.973 46 M CB 0.948 33.547 32.600 -0.001 0.000 1.623 46 M HN 0.609 8.899 8.290 -0.000 0.000 0.434 47 I N -0.020 120.667 120.570 0.196 0.000 2.797 47 I HA 1.024 5.193 4.170 -0.001 0.000 0.307 47 I C -0.067 176.189 176.117 0.232 0.000 1.033 47 I CA -0.827 60.584 61.300 0.185 0.000 1.071 47 I CB 2.306 40.361 38.000 0.092 0.000 1.255 47 I HN 0.628 8.838 8.210 -0.000 0.000 0.445 48 G N 1.580 110.421 108.800 0.067 0.000 2.591 48 G HA2 0.748 4.707 3.960 -0.001 0.000 0.306 48 G HA3 0.748 4.707 3.960 -0.001 0.000 0.306 48 G C -0.808 173.957 174.900 -0.225 0.000 1.334 48 G CA -0.475 44.443 45.100 -0.304 0.000 0.981 48 G HN 1.132 9.422 8.290 -0.000 0.000 0.491 49 G N -0.039 108.601 108.800 -0.265 0.000 2.871 49 G HA2 0.483 4.442 3.960 -0.001 0.000 0.282 49 G HA3 0.483 4.442 3.960 -0.001 0.000 0.282 49 G C -0.607 174.187 174.900 -0.176 0.000 1.212 49 G CA -0.883 44.114 45.100 -0.172 0.000 0.812 49 G HN 0.648 8.938 8.290 -0.000 0.000 0.547 50 I N 1.705 122.208 120.570 -0.113 0.000 2.710 50 I HA 0.280 4.449 4.170 -0.001 0.000 0.286 50 I C 1.637 177.696 176.117 -0.096 0.000 1.181 50 I CA 2.198 63.441 61.300 -0.095 0.000 1.430 50 I CB 0.562 38.523 38.000 -0.065 0.000 1.367 50 I HN 1.210 9.420 8.210 -0.000 0.000 0.577 51 G N 4.095 112.840 108.800 -0.091 0.000 2.345 51 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.218 51 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.218 51 G C 0.512 175.353 174.900 -0.098 0.000 1.058 51 G CA -0.040 45.013 45.100 -0.079 0.000 0.632 51 G HN 1.549 9.839 8.290 -0.000 0.000 0.508 52 G N -0.999 107.687 108.800 -0.189 0.000 2.306 52 G HA2 0.402 4.361 3.960 -0.001 0.000 0.262 52 G HA3 0.402 4.361 3.960 -0.001 0.000 0.262 52 G C -0.414 174.262 174.900 -0.373 0.000 1.263 52 G CA -0.166 44.770 45.100 -0.274 0.000 1.088 52 G HN 1.049 9.339 8.290 -0.000 0.000 0.489 53 F N 0.470 120.421 119.950 0.002 0.000 2.403 53 F HA 0.832 5.359 4.527 -0.000 0.000 0.326 53 F C 0.931 176.733 175.800 0.003 0.000 1.081 53 F CA -0.261 57.741 58.000 0.004 0.000 1.041 53 F CB 1.910 40.914 39.000 0.006 0.000 1.234 53 F HN 0.558 8.858 8.300 -0.000 0.000 0.503 54 M N 2.399 122.138 119.600 0.232 0.000 2.322 54 M HA 0.354 4.833 4.480 -0.001 0.000 0.286 54 M C -1.751 174.616 176.300 0.112 0.000 1.111 54 M CA -0.636 54.737 55.300 0.121 0.000 0.941 54 M CB 1.680 34.320 32.600 0.065 0.000 1.671 54 M HN 0.517 8.807 8.290 -0.000 0.000 0.470 55 K N 3.605 124.050 120.400 0.075 0.000 2.298 55 K HA 0.540 4.860 4.320 -0.001 0.000 0.280 55 K C -0.524 176.089 176.600 0.022 0.000 1.032 55 K CA -0.503 55.817 56.287 0.055 0.000 0.958 55 K CB 1.157 33.686 32.500 0.049 0.000 0.978 55 K HN 0.542 8.792 8.250 -0.000 0.000 0.472 56 V N -0.357 119.567 119.914 0.018 0.000 3.141 56 V HA 0.553 4.672 4.120 -0.001 0.000 0.312 56 V C -0.827 175.220 176.094 -0.079 0.000 1.157 56 V CA -1.391 60.889 62.300 -0.034 0.000 1.041 56 V CB 1.933 33.758 31.823 0.003 0.000 1.071 56 V HN 0.673 8.863 8.190 -0.000 0.000 0.441 57 R N 1.542 121.916 120.500 -0.210 0.000 2.255 57 R HA 0.466 4.805 4.340 -0.001 0.000 0.326 57 R C -0.674 175.577 176.300 -0.081 0.000 0.986 57 R CA -0.403 55.481 56.100 -0.360 0.000 0.847 57 R CB 1.725 31.451 30.300 -0.957 0.000 1.111 57 R HN 0.891 9.161 8.270 -0.000 0.000 0.452 58 Q N 3.508 123.325 119.800 0.029 0.000 2.331 58 Q HA 0.193 4.532 4.340 -0.001 0.000 0.257 58 Q C -1.428 174.553 176.000 -0.032 0.000 0.957 58 Q CA -0.391 55.444 55.803 0.054 0.000 0.923 58 Q CB 0.663 29.448 28.738 0.078 0.000 1.212 58 Q HN 0.496 8.766 8.270 -0.000 0.000 0.443 59 Y N 2.441 122.805 120.300 0.107 0.000 2.335 59 Y HA 0.320 4.870 4.550 -0.001 0.000 0.338 59 Y C -0.202 175.739 175.900 0.069 0.000 0.977 59 Y CA -0.809 57.353 58.100 0.103 0.000 1.114 59 Y CB 1.493 39.997 38.460 0.073 0.000 1.182 59 Y HN 0.584 8.864 8.280 -0.000 0.000 0.463 60 D N 1.878 122.397 120.400 0.198 0.000 2.217 60 D HA 0.156 4.795 4.640 -0.001 0.000 0.248 60 D C -0.203 176.165 176.300 0.114 0.000 1.008 60 D CA -0.432 53.643 54.000 0.126 0.000 0.914 60 D CB 1.519 42.369 40.800 0.083 0.000 1.182 60 D HN 0.637 9.007 8.370 -0.000 0.000 0.451 61 Q N 0.240 120.088 119.800 0.080 0.000 2.470 61 Q HA -0.164 4.175 4.340 -0.001 0.000 0.294 61 Q C -1.003 175.032 176.000 0.058 0.000 1.356 61 Q CA 0.236 56.076 55.803 0.061 0.000 0.805 61 Q CB -0.631 28.139 28.738 0.053 0.000 1.157 61 Q HN 0.349 8.619 8.270 -0.000 0.000 0.431 62 I N 1.622 122.227 120.570 0.058 0.000 2.365 62 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 62 I C 0.967 177.098 176.117 0.022 0.000 1.004 62 I CA -0.475 60.847 61.300 0.036 0.000 1.311 62 I CB 1.014 39.030 38.000 0.027 0.000 1.401 62 I HN 0.219 8.429 8.210 -0.000 0.000 0.491 63 I N 7.111 127.688 120.570 0.012 0.000 2.471 63 I HA 0.255 4.425 4.170 -0.001 0.000 0.286 63 I C 0.121 176.241 176.117 0.005 0.000 1.079 63 I CA 0.261 61.567 61.300 0.010 0.000 1.398 63 I CB 0.707 38.712 38.000 0.007 0.000 1.403 63 I HN 0.443 8.653 8.210 -0.000 0.000 0.530 64 I N 6.167 126.744 120.570 0.011 0.000 2.644 64 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 64 I C -0.969 175.160 176.117 0.020 0.000 1.180 64 I CA -0.418 60.887 61.300 0.010 0.000 1.040 64 I CB 2.046 40.052 38.000 0.009 0.000 1.255 64 I HN 0.599 8.809 8.210 -0.000 0.000 0.422 65 E N 7.341 127.553 120.200 0.019 0.000 2.175 65 E HA 0.544 4.894 4.350 -0.001 0.000 0.278 65 E C -1.379 175.246 176.600 0.041 0.000 0.969 65 E CA -0.672 55.746 56.400 0.032 0.000 0.796 65 E CB 1.466 31.177 29.700 0.020 0.000 1.104 65 E HN 0.518 8.878 8.360 -0.000 0.000 0.395 66 I N 3.783 124.394 120.570 0.068 0.000 2.420 66 I HA 0.305 4.474 4.170 -0.001 0.000 0.282 66 I C 0.223 176.402 176.117 0.103 0.000 1.019 66 I CA -0.429 60.909 61.300 0.062 0.000 1.130 66 I CB 1.674 39.699 38.000 0.041 0.000 1.262 66 I HN 0.780 8.990 8.210 -0.000 0.000 0.454 67 A N 4.754 127.624 122.820 0.082 0.000 2.783 67 A HA -0.101 4.218 4.320 -0.001 0.000 0.292 67 A C 1.507 179.203 177.584 0.187 0.000 1.495 67 A CA 1.051 53.155 52.037 0.111 0.000 0.787 67 A CB -1.830 17.226 19.000 0.093 0.000 1.017 67 A HN 1.832 9.982 8.150 -0.000 0.000 0.516 68 G N -2.447 106.418 108.800 0.108 0.000 2.176 68 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 68 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 68 G C -0.044 174.821 174.900 -0.057 0.000 0.979 68 G CA 0.629 45.744 45.100 0.026 0.000 0.641 68 G HN 1.524 9.814 8.290 -0.000 0.000 0.530 69 H N 0.464 119.536 119.070 0.003 0.000 2.467 69 H HA 0.391 4.947 4.556 -0.001 0.000 0.326 69 H C -0.130 175.200 175.328 0.003 0.000 1.094 69 H CA -0.531 55.519 56.048 0.004 0.000 1.253 69 H CB 1.534 31.298 29.762 0.004 0.000 1.439 69 H HN -0.050 8.230 8.280 -0.000 0.000 0.479 70 K N 2.122 122.566 120.400 0.073 0.000 2.234 70 K HA 0.505 4.825 4.320 -0.001 0.000 0.282 70 K C -0.697 175.937 176.600 0.056 0.000 1.039 70 K CA -0.348 55.967 56.287 0.047 0.000 0.928 70 K CB 1.156 33.668 32.500 0.019 0.000 1.039 70 K HN 0.774 9.024 8.250 -0.000 0.000 0.470 71 A N 4.473 127.320 122.820 0.044 0.000 2.469 71 A HA 0.788 5.107 4.320 -0.001 0.000 0.299 71 A C -0.940 176.662 177.584 0.029 0.000 1.098 71 A CA -0.792 51.268 52.037 0.037 0.000 0.737 71 A CB 1.021 20.043 19.000 0.036 0.000 1.312 71 A HN 0.650 8.800 8.150 -0.000 0.000 0.414 72 I N 1.235 121.822 120.570 0.028 0.000 2.529 72 I HA 0.621 4.790 4.170 -0.001 0.000 0.284 72 I C 0.339 176.475 176.117 0.031 0.000 1.088 72 I CA -0.145 61.172 61.300 0.027 0.000 1.062 72 I CB 1.851 39.866 38.000 0.025 0.000 1.218 72 I HN 0.970 9.180 8.210 -0.000 0.000 0.442 73 G N 3.268 112.090 108.800 0.036 0.000 2.494 73 G HA2 0.363 4.322 3.960 -0.001 0.000 0.308 73 G HA3 0.363 4.322 3.960 -0.001 0.000 0.308 73 G C -1.272 173.660 174.900 0.054 0.000 1.263 73 G CA -0.428 44.697 45.100 0.041 0.000 0.840 73 G HN 0.256 8.546 8.290 -0.000 0.000 0.479 74 T N 0.439 115.027 114.554 0.056 0.000 2.832 74 T HA 0.524 4.873 4.350 -0.001 0.000 0.296 74 T C -0.281 174.464 174.700 0.074 0.000 0.968 74 T CA 0.027 62.172 62.100 0.075 0.000 1.107 74 T CB 1.271 70.178 68.868 0.066 0.000 0.916 74 T HN 0.519 8.759 8.240 -0.000 0.000 0.517 75 V N 5.222 125.199 119.914 0.104 0.000 2.531 75 V HA 0.418 4.537 4.120 -0.001 0.000 0.301 75 V C -0.193 175.983 176.094 0.137 0.000 1.034 75 V CA -0.913 61.441 62.300 0.091 0.000 0.865 75 V CB 1.645 33.502 31.823 0.057 0.000 0.995 75 V HN 0.722 8.912 8.190 -0.000 0.000 0.424 76 L N 5.077 126.356 121.223 0.093 0.000 2.292 76 L HA 0.654 4.994 4.340 -0.001 0.000 0.284 76 L C -0.546 176.363 176.870 0.065 0.000 1.065 76 L CA -0.689 54.203 54.840 0.088 0.000 0.806 76 L CB 1.626 43.718 42.059 0.055 0.000 1.175 76 L HN 0.330 8.560 8.230 -0.000 0.000 0.431 77 V N 2.113 122.065 119.914 0.065 0.000 2.448 77 V HA 0.929 5.048 4.120 -0.001 0.000 0.295 77 V C 0.369 176.439 176.094 -0.040 0.000 1.025 77 V CA -0.244 62.063 62.300 0.013 0.000 0.859 77 V CB 1.403 33.246 31.823 0.033 0.000 0.988 77 V HN 1.007 9.197 8.190 -0.000 0.000 0.431 78 G N 4.905 113.682 108.800 -0.038 0.000 2.430 78 G HA2 0.476 4.435 3.960 -0.001 0.000 0.300 78 G HA3 0.476 4.435 3.960 -0.001 0.000 0.300 78 G C -3.168 171.714 174.900 -0.030 0.000 1.330 78 G CA -0.587 44.486 45.100 -0.046 0.000 0.813 78 G HN 0.389 8.679 8.290 -0.000 0.000 0.487 79 P HA 0.183 4.603 4.420 -0.000 0.000 0.225 79 P C 0.270 177.563 177.300 -0.012 0.000 1.768 79 P CA 0.218 63.308 63.100 -0.018 0.000 0.943 79 P CB -0.078 31.614 31.700 -0.014 0.000 1.936 80 T N 2.202 116.748 114.554 -0.012 0.000 2.907 80 T HA 0.228 4.577 4.350 -0.001 0.000 0.298 80 T C -0.955 173.738 174.700 -0.011 0.000 1.017 80 T CA -1.667 60.427 62.100 -0.010 0.000 1.118 80 T CB 0.511 69.374 68.868 -0.009 0.000 0.948 80 T HN 0.101 8.341 8.240 -0.000 0.000 0.531 81 P HA 0.123 4.543 4.420 -0.000 0.000 0.225 81 P C -0.246 177.047 177.300 -0.010 0.000 1.156 81 P CA 0.385 63.479 63.100 -0.010 0.000 0.787 81 P CB 0.248 31.942 31.700 -0.011 0.000 0.802 82 V N 0.622 120.530 119.914 -0.011 0.000 2.808 82 V HA 0.237 4.356 4.120 -0.001 0.000 0.308 82 V C -0.409 175.679 176.094 -0.010 0.000 1.099 82 V CA -1.021 61.273 62.300 -0.010 0.000 0.920 82 V CB 2.139 33.956 31.823 -0.010 0.000 1.014 82 V HN -0.090 8.100 8.190 -0.000 0.000 0.425 83 N N 4.178 122.873 118.700 -0.009 0.000 2.475 83 N HA 0.384 5.123 4.740 -0.001 0.000 0.267 83 N C -0.872 174.634 175.510 -0.007 0.000 1.169 83 N CA -0.170 52.875 53.050 -0.008 0.000 0.947 83 N CB 1.172 39.654 38.487 -0.009 0.000 1.061 83 N HN 0.403 8.783 8.380 -0.000 0.000 0.466 84 I N 3.499 124.066 120.570 -0.005 0.000 2.436 84 I HA 0.329 4.498 4.170 -0.001 0.000 0.289 84 I C -0.115 176.001 176.117 -0.002 0.000 1.010 84 I CA -0.656 60.641 61.300 -0.005 0.000 1.098 84 I CB 1.577 39.574 38.000 -0.005 0.000 1.266 84 I HN 0.215 8.425 8.210 -0.000 0.000 0.434 85 I N 5.669 126.237 120.570 -0.003 0.000 2.307 85 I HA 0.392 4.561 4.170 -0.001 0.000 0.289 85 I C 0.891 177.007 176.117 -0.003 0.000 1.021 85 I CA -0.084 61.215 61.300 -0.001 0.000 1.224 85 I CB 0.604 38.603 38.000 -0.003 0.000 1.376 85 I HN 0.585 8.795 8.210 -0.000 0.000 0.470 86 G N 5.708 114.509 108.800 0.002 0.000 2.568 86 G HA2 0.390 4.349 3.960 -0.001 0.000 0.293 86 G HA3 0.390 4.349 3.960 -0.001 0.000 0.293 86 G C 0.857 175.758 174.900 0.002 0.000 1.347 86 G CA -0.524 44.577 45.100 0.001 0.000 1.039 86 G HN 0.551 8.841 8.290 -0.000 0.000 0.523 87 R N 0.134 120.636 120.500 0.003 0.000 2.152 87 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 87 R C 2.411 178.714 176.300 0.006 0.000 1.117 87 R CA 1.328 57.430 56.100 0.002 0.000 0.981 87 R CB -0.163 30.139 30.300 0.003 0.000 0.870 87 R HN 0.700 8.970 8.270 -0.000 0.000 0.451 88 N N 1.321 120.028 118.700 0.011 0.000 2.149 88 N HA -0.201 4.538 4.740 -0.001 0.000 0.188 88 N C 1.531 177.049 175.510 0.014 0.000 1.019 88 N CA 1.526 54.585 53.050 0.015 0.000 0.857 88 N CB -0.268 38.231 38.487 0.021 0.000 0.997 88 N HN 0.298 8.678 8.380 -0.000 0.000 0.426 89 L N -0.230 121.000 121.223 0.011 0.000 2.408 89 L HA 0.217 4.556 4.340 -0.001 0.000 0.215 89 L C 2.450 179.321 176.870 0.001 0.000 1.081 89 L CA -0.012 54.834 54.840 0.011 0.000 0.840 89 L CB -0.164 41.903 42.059 0.014 0.000 1.002 89 L HN -0.014 8.216 8.230 -0.000 0.000 0.468 90 L N 0.298 121.517 121.223 -0.006 0.000 2.079 90 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 90 L C 2.833 179.692 176.870 -0.018 0.000 1.081 90 L CA 1.993 56.822 54.840 -0.019 0.000 0.752 90 L CB -1.006 41.042 42.059 -0.019 0.000 0.896 90 L HN 0.452 8.682 8.230 -0.000 0.000 0.433 91 T N -3.553 110.997 114.554 -0.007 0.000 2.867 91 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 91 T C 1.754 176.455 174.700 0.001 0.000 1.057 91 T CA 0.928 63.026 62.100 -0.004 0.000 1.136 91 T CB -0.262 68.607 68.868 0.002 0.000 0.874 91 T HN 0.383 8.623 8.240 -0.000 0.000 0.466 92 Q N 0.878 120.682 119.800 0.007 0.000 2.224 92 Q HA 0.086 4.425 4.340 -0.001 0.000 0.203 92 Q C 2.332 178.345 176.000 0.023 0.000 0.970 92 Q CA 1.332 57.145 55.803 0.018 0.000 0.865 92 Q CB -0.397 28.356 28.738 0.024 0.000 0.922 92 Q HN 0.858 9.128 8.270 -0.000 0.000 0.445 93 I N -4.206 116.364 120.570 0.000 0.000 3.793 93 I HA 0.351 4.520 4.170 -0.001 0.000 0.315 93 I C 0.840 176.918 176.117 -0.064 0.000 1.275 93 I CA 0.554 61.840 61.300 -0.025 0.000 1.214 93 I CB 0.114 38.055 38.000 -0.098 0.000 1.018 93 I HN 0.133 8.343 8.210 -0.000 0.000 0.439 94 G N 1.739 110.520 108.800 -0.032 0.000 2.147 94 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.244 94 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.244 94 G C 0.327 175.199 174.900 -0.046 0.000 1.005 94 G CA 0.019 45.103 45.100 -0.027 0.000 0.713 94 G HN 0.939 9.229 8.290 -0.000 0.000 0.515 95 A N 0.113 122.899 122.820 -0.056 0.000 2.388 95 A HA 0.838 5.157 4.320 -0.001 0.000 0.257 95 A C 0.782 178.348 177.584 -0.030 0.000 1.095 95 A CA 1.070 53.075 52.037 -0.054 0.000 0.791 95 A CB 0.564 19.529 19.000 -0.059 0.000 1.029 95 A HN 1.857 10.007 8.150 -0.000 0.000 0.489 96 T N -0.015 114.524 114.554 -0.024 0.000 2.906 96 T HA 0.666 5.015 4.350 -0.001 0.000 0.295 96 T C -0.517 174.181 174.700 -0.003 0.000 1.075 96 T CA -0.724 61.368 62.100 -0.014 0.000 1.005 96 T CB 0.862 69.719 68.868 -0.019 0.000 1.136 96 T HN 0.438 8.678 8.240 -0.000 0.000 0.498 97 L N 2.115 123.346 121.223 0.013 0.000 2.307 97 L HA 0.560 4.899 4.340 -0.001 0.000 0.282 97 L C 0.088 176.984 176.870 0.045 0.000 1.051 97 L CA -0.805 54.065 54.840 0.050 0.000 0.804 97 L CB 0.967 43.084 42.059 0.096 0.000 1.197 97 L HN 0.695 8.925 8.230 -0.000 0.000 0.431 98 N N 3.496 122.244 118.700 0.079 0.000 2.260 98 N HA 0.649 5.388 4.740 -0.001 0.000 0.293 98 N C -1.272 174.331 175.510 0.155 0.000 1.058 98 N CA -0.331 52.728 53.050 0.016 0.000 0.824 98 N CB 2.883 41.368 38.487 -0.003 0.000 1.551 98 N HN 0.399 8.779 8.380 -0.000 0.000 0.475 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 8.300 8.300 -0.000 0.000 0.574