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 2k9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVKIEKPTP EKLKELSVEK WPIWEKEVSE FDWYYDTNET CYILEGKVEV DATA SEQUENCE TTEDGKKYVI EKGDLVTFPK GLRCRWKVLE PVRKHYNLF 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 1.178 121.369 120.200 -0.015 0.000 2.409 2 E HA 0.027 4.363 4.350 -0.023 0.000 0.257 2 E C -0.649 175.875 176.600 -0.127 0.000 1.150 2 E CA -0.087 56.293 56.400 -0.032 0.000 0.942 2 E CB 0.629 30.336 29.700 0.012 0.000 0.979 2 E HN 0.018 8.382 8.360 0.006 0.000 0.447 3 V N -2.401 117.413 119.914 -0.166 0.000 5.842 3 V HA -0.484 3.386 4.120 -0.417 0.000 0.251 3 V C -1.067 174.802 176.094 -0.375 0.000 0.667 3 V CA 0.870 62.944 62.300 -0.376 0.000 0.844 3 V CB -1.334 30.128 31.823 -0.601 0.000 0.924 3 V HN 0.326 8.481 8.190 -0.057 0.000 0.443 4 K N 4.721 124.946 120.400 -0.292 0.000 2.378 4 K HA 0.034 4.262 4.320 -0.154 0.000 0.288 4 K C -1.351 175.107 176.600 -0.235 0.000 1.057 4 K CA -0.461 55.708 56.287 -0.197 0.000 0.971 4 K CB 0.296 32.728 32.500 -0.114 0.000 0.975 4 K HN -0.317 7.748 8.250 -0.309 0.000 0.475 5 I N 5.959 126.429 120.570 -0.166 0.000 2.499 5 I HA 0.590 4.885 4.170 -0.119 -0.196 0.288 5 I C -0.674 175.421 176.117 -0.037 0.000 1.048 5 I CA -1.114 60.118 61.300 -0.112 0.000 1.062 5 I CB 2.985 40.925 38.000 -0.099 0.000 1.238 5 I HN 0.247 8.382 8.210 -0.125 0.000 0.426 6 E N 4.685 124.881 120.200 -0.006 0.000 2.449 6 E HA 0.339 4.699 4.350 0.016 0.000 0.278 6 E C -2.405 174.221 176.600 0.042 0.000 1.059 6 E CA -1.556 54.853 56.400 0.015 0.000 0.854 6 E CB 2.827 32.530 29.700 0.006 0.000 1.465 6 E HN 0.765 9.126 8.360 0.003 0.000 0.462 7 K N 0.837 121.261 120.400 0.040 0.000 2.423 7 K HA 0.536 5.077 4.320 0.095 -0.164 0.234 7 K C -1.456 175.162 176.600 0.030 0.000 1.051 7 K CA -2.869 53.452 56.287 0.056 0.000 1.021 7 K CB -0.691 31.837 32.500 0.048 0.000 1.474 7 K HN 0.196 8.461 8.250 0.026 0.000 0.474 8 P HA 0.038 4.445 4.420 -0.023 0.000 0.273 8 P C -0.324 176.945 177.300 -0.052 0.000 1.250 8 P CA -0.650 62.431 63.100 -0.032 0.000 0.793 8 P CB 0.700 32.358 31.700 -0.070 0.000 1.011 9 T N -0.297 114.220 114.554 -0.061 0.000 2.940 9 T HA 0.059 4.377 4.350 -0.052 0.000 0.309 9 T C 0.715 175.341 174.700 -0.123 0.000 1.056 9 T CA -1.714 60.344 62.100 -0.071 0.000 1.137 9 T CB 0.936 69.768 68.868 -0.059 0.000 0.976 9 T HN 0.111 8.318 8.240 -0.056 0.000 0.547 10 P HA 0.055 4.321 4.420 -0.256 0.000 0.229 10 P C 0.667 177.870 177.300 -0.162 0.000 1.160 10 P CA 1.401 64.401 63.100 -0.167 0.000 0.777 10 P CB 0.395 32.029 31.700 -0.109 0.000 0.814 11 E N -0.182 119.946 120.200 -0.119 0.000 2.031 11 E HA -0.340 3.949 4.350 -0.102 0.000 0.193 11 E C 2.641 179.167 176.600 -0.124 0.000 0.994 11 E CA 3.287 59.624 56.400 -0.105 0.000 0.800 11 E CB -0.560 29.096 29.700 -0.074 0.000 0.752 11 E HN -0.536 7.727 8.360 -0.098 0.039 0.447 12 K N -0.012 120.313 120.400 -0.125 0.000 2.147 12 K HA -0.222 4.037 4.320 -0.102 0.000 0.205 12 K C 1.841 178.330 176.600 -0.185 0.000 1.049 12 K CA 2.768 58.980 56.287 -0.126 0.000 0.936 12 K CB -0.472 31.968 32.500 -0.100 0.000 0.722 12 K HN -0.179 8.004 8.250 -0.112 0.000 0.446 13 L N -2.692 118.375 121.223 -0.261 0.000 2.265 13 L HA -0.346 3.742 4.340 -0.420 0.000 0.215 13 L C 1.665 178.319 176.870 -0.361 0.000 1.117 13 L CA 2.520 57.127 54.840 -0.389 0.000 0.782 13 L CB -0.565 41.172 42.059 -0.537 0.000 0.914 13 L HN -0.518 7.546 8.230 -0.247 0.017 0.441 14 K N -1.459 118.789 120.400 -0.253 0.000 2.025 14 K HA -0.259 3.920 4.320 -0.236 0.000 0.207 14 K C 3.138 179.629 176.600 -0.182 0.000 1.049 14 K CA 2.564 58.727 56.287 -0.207 0.000 0.933 14 K CB -0.751 31.663 32.500 -0.143 0.000 0.714 14 K HN -0.107 7.855 8.250 -0.214 0.159 0.438 15 E N -0.343 119.771 120.200 -0.144 0.000 2.106 15 E HA -0.256 4.048 4.350 -0.078 0.000 0.192 15 E C 1.986 178.540 176.600 -0.077 0.000 0.984 15 E CA 2.197 58.541 56.400 -0.094 0.000 0.806 15 E CB -0.202 29.455 29.700 -0.071 0.000 0.750 15 E HN -0.724 7.458 8.360 -0.149 0.089 0.458 16 L N -3.149 118.005 121.223 -0.114 0.000 2.447 16 L HA -0.146 4.242 4.340 0.080 0.000 0.225 16 L C -0.658 176.191 176.870 -0.035 0.000 1.148 16 L CA 0.580 55.394 54.840 -0.044 0.000 0.808 16 L CB -0.195 41.761 42.059 -0.173 0.000 0.928 16 L HN 0.122 8.256 8.230 -0.160 0.000 0.448 17 S N -5.588 110.004 115.700 -0.181 0.000 3.698 17 S HA -0.477 3.959 4.470 -0.203 -0.088 0.338 17 S C 1.118 175.388 174.600 -0.551 0.000 1.089 17 S CA 0.600 58.688 58.200 -0.187 0.000 0.991 17 S CB -1.687 61.531 63.200 0.029 0.000 0.909 17 S HN -0.050 7.935 8.310 -0.192 0.211 0.485 18 V N -0.141 119.140 119.914 -1.054 0.000 2.469 18 V HA -0.457 1.942 4.120 -2.869 0.000 0.251 18 V C 1.940 177.435 176.094 -0.999 0.000 1.064 18 V CA 3.945 65.312 62.300 -1.555 0.000 1.066 18 V CB -1.222 29.841 31.823 -1.268 0.000 0.667 18 V HN -0.659 6.999 8.190 -0.851 0.021 0.461 19 E N -2.868 116.953 120.200 -0.631 0.000 2.204 19 E HA -0.290 3.695 4.350 -0.608 0.000 0.195 19 E C 0.674 177.167 176.600 -0.179 0.000 0.990 19 E CA 2.384 58.532 56.400 -0.420 0.000 0.821 19 E CB -1.095 28.483 29.700 -0.205 0.000 0.750 19 E HN 0.451 8.482 8.360 -0.512 0.022 0.477 20 K N -3.825 116.516 120.400 -0.097 0.000 2.393 20 K HA 0.023 4.386 4.320 0.071 0.000 0.193 20 K C 0.360 177.103 176.600 0.239 0.000 1.026 20 K CA 0.030 56.367 56.287 0.082 0.000 1.064 20 K CB 0.216 32.773 32.500 0.095 0.000 0.833 20 K HN -0.088 7.881 8.250 -0.192 0.165 0.521 21 W N 0.529 121.783 121.300 -0.077 0.000 2.093 21 W HA 0.009 4.607 4.660 -0.104 0.000 0.352 21 W C -1.957 174.587 176.519 0.042 0.000 1.294 21 W CA -2.840 54.471 57.345 -0.057 0.000 1.290 21 W CB -1.666 27.750 29.460 -0.073 0.000 1.149 21 W HN -0.677 7.351 8.180 0.062 0.189 0.606 22 P HA 0.055 4.540 4.420 0.108 0.000 0.271 22 P C -1.103 176.281 177.300 0.140 0.000 1.216 22 P CA -0.301 62.804 63.100 0.009 0.000 0.771 22 P CB 0.938 32.488 31.700 -0.251 0.000 0.864 23 I N 1.571 122.228 120.570 0.145 0.000 2.779 23 I HA -0.212 3.870 4.170 -0.147 0.000 0.285 23 I C -0.532 175.821 176.117 0.393 0.000 1.134 23 I CA 0.649 61.984 61.300 0.057 0.000 1.398 23 I CB 0.728 38.694 38.000 -0.056 0.000 1.404 23 I HN 0.071 8.369 8.210 0.147 0.000 0.587 24 W N 6.842 128.231 121.300 0.149 0.000 3.032 24 W HA 0.265 4.974 4.660 0.083 0.000 0.335 24 W C -2.146 174.387 176.519 0.024 0.000 1.154 24 W CA -1.060 56.339 57.345 0.090 0.000 1.204 24 W CB 3.907 33.378 29.460 0.018 0.000 1.416 24 W HN -0.167 8.223 8.180 0.351 0.000 0.521 25 E N 1.605 121.682 120.200 -0.204 0.000 2.367 25 E HA 0.985 5.543 4.350 -0.060 -0.244 0.273 25 E C -1.356 174.704 176.600 -0.900 0.000 0.903 25 E CA -1.861 54.348 56.400 -0.319 0.000 0.764 25 E CB 3.514 33.109 29.700 -0.176 0.000 1.252 25 E HN -0.106 7.907 8.360 -0.578 0.000 0.446 26 K N -0.320 119.716 120.400 -0.606 0.000 2.575 26 K HA 0.202 4.201 4.320 -0.534 0.000 0.279 26 K C -2.175 174.324 176.600 -0.169 0.000 0.969 26 K CA -1.361 54.609 56.287 -0.528 0.000 0.868 26 K CB 3.385 35.487 32.500 -0.664 0.000 1.457 26 K HN 0.111 8.191 8.250 -0.284 0.000 0.426 27 E N 1.041 121.192 120.200 -0.081 0.000 2.410 27 E HA -0.059 4.276 4.350 -0.024 0.000 0.255 27 E C 1.150 177.772 176.600 0.036 0.000 1.194 27 E CA -0.180 56.215 56.400 -0.009 0.000 0.955 27 E CB 0.886 30.593 29.700 0.011 0.000 0.988 27 E HN 0.015 8.321 8.360 -0.090 0.000 0.461 28 V N 2.196 122.127 119.914 0.028 0.000 3.387 28 V HA -0.039 4.190 4.120 0.025 -0.095 0.353 28 V C -1.240 174.873 176.094 0.032 0.000 1.193 28 V CA 0.014 62.329 62.300 0.025 0.000 1.379 28 V CB -0.728 31.103 31.823 0.014 0.000 1.157 28 V HN 0.406 8.606 8.190 0.017 0.000 0.431 29 S N 0.318 116.052 115.700 0.056 0.000 2.677 29 S HA 0.284 4.790 4.470 0.060 0.000 0.290 29 S C -2.059 172.556 174.600 0.025 0.000 1.124 29 S CA -0.933 57.312 58.200 0.075 0.000 1.017 29 S CB 1.736 65.030 63.200 0.157 0.000 1.215 29 S HN -0.348 7.900 8.310 0.073 0.106 0.524 30 E N -1.229 118.999 120.200 0.046 0.000 2.340 30 E HA 0.907 5.270 4.350 -0.212 -0.140 0.273 30 E C -0.989 175.673 176.600 0.102 0.000 0.891 30 E CA -1.417 54.959 56.400 -0.041 0.000 0.757 30 E CB 3.501 33.188 29.700 -0.021 0.000 1.231 30 E HN -0.070 8.361 8.360 0.117 0.000 0.439 31 F N -1.336 118.728 119.950 0.189 0.000 2.789 31 F HA 0.431 5.040 4.527 0.137 0.000 0.319 31 F C -2.984 172.948 175.800 0.220 0.000 1.168 31 F CA -1.567 56.542 58.000 0.183 0.000 0.934 31 F CB 1.968 41.085 39.000 0.196 0.000 1.375 31 F HN 0.546 8.632 8.300 -0.357 0.000 0.480 32 D N -2.011 118.714 120.400 0.541 0.000 2.502 32 D HA 0.193 5.145 4.640 0.351 -0.102 0.249 32 D C -1.975 174.570 176.300 0.409 0.000 1.092 32 D CA -0.550 53.675 54.000 0.375 0.000 0.839 32 D CB 2.021 42.942 40.800 0.201 0.000 1.264 32 D HN -0.062 8.629 8.370 0.536 0.000 0.511 33 W N 3.773 125.120 121.300 0.077 0.000 2.736 33 W HA 0.218 4.819 4.660 -0.099 0.000 0.355 33 W C -2.584 173.776 176.519 -0.264 0.000 1.102 33 W CA -1.044 56.200 57.345 -0.167 0.000 1.164 33 W CB 3.900 33.092 29.460 -0.446 0.000 1.422 33 W HN 0.253 8.683 8.180 0.417 0.000 0.572 34 Y N 3.933 123.640 120.300 -0.989 0.000 2.332 34 Y HA 0.289 4.736 4.550 -0.415 -0.146 0.326 34 Y C -1.670 173.854 175.900 -0.626 0.000 0.978 34 Y CA -1.779 55.926 58.100 -0.658 0.000 1.205 34 Y CB 1.529 39.684 38.460 -0.509 0.000 1.131 34 Y HN 0.056 7.257 8.280 -1.798 0.000 0.462 35 Y N 6.771 127.091 120.300 0.034 0.000 2.336 35 Y HA 0.026 4.699 4.550 0.205 0.000 0.335 35 Y C -0.642 175.332 175.900 0.123 0.000 1.046 35 Y CA -0.402 57.764 58.100 0.110 0.000 1.198 35 Y CB 0.499 38.987 38.460 0.046 0.000 1.182 35 Y HN 0.877 8.922 8.280 -0.391 0.000 0.502 36 D N 2.257 122.861 120.400 0.340 0.000 2.500 36 D HA 0.114 4.964 4.640 0.351 0.000 0.217 36 D C -1.441 174.946 176.300 0.146 0.000 1.159 36 D CA -0.206 53.963 54.000 0.282 0.000 0.828 36 D CB 1.492 42.419 40.800 0.212 0.000 1.039 36 D HN 0.532 9.101 8.370 0.332 0.000 0.512 37 T N -3.144 111.484 114.554 0.124 0.000 2.762 37 T HA 0.114 4.454 4.350 -0.016 0.000 0.301 37 T C -1.556 173.124 174.700 -0.033 0.000 1.299 37 T CA -2.776 59.338 62.100 0.023 0.000 1.005 37 T CB 2.146 71.027 68.868 0.022 0.000 1.377 37 T HN -0.822 7.533 8.240 0.192 0.000 0.504 38 N N -0.022 118.535 118.700 -0.239 0.000 2.508 38 N HA -0.065 4.686 4.740 -0.256 -0.165 0.264 38 N C -1.094 174.305 175.510 -0.186 0.000 1.216 38 N CA 0.664 53.451 53.050 -0.439 0.000 0.943 38 N CB 0.715 38.441 38.487 -1.269 0.000 1.113 38 N HN 0.178 8.382 8.380 -0.293 0.000 0.447 39 E N 2.211 122.432 120.200 0.036 0.000 2.294 39 E HA 0.544 5.339 4.350 0.401 -0.205 0.272 39 E C -1.651 175.136 176.600 0.312 0.000 0.896 39 E CA -0.797 55.744 56.400 0.235 0.000 0.802 39 E CB 3.707 33.435 29.700 0.046 0.000 1.267 39 E HN 0.568 8.929 8.360 0.000 0.000 0.406 40 T N 9.027 123.821 114.554 0.400 0.000 2.767 40 T HA 0.672 5.367 4.350 0.264 -0.186 0.288 40 T C -0.913 174.022 174.700 0.390 0.000 0.963 40 T CA 0.497 62.790 62.100 0.321 0.000 1.019 40 T CB 0.468 69.471 68.868 0.226 0.000 0.923 40 T HN 0.172 8.634 8.240 0.369 0.000 0.468 41 C N 5.132 124.646 119.300 0.357 0.000 2.551 41 C HA 0.738 5.715 4.460 0.501 -0.216 0.332 41 C C -2.009 173.193 174.990 0.353 0.000 1.139 41 C CA -2.780 56.473 59.018 0.391 0.000 1.328 41 C CB 3.335 31.263 27.740 0.314 0.000 1.903 41 C HN 1.079 9.356 8.230 0.261 0.109 0.459 42 Y N 5.710 126.149 120.300 0.232 0.000 2.331 42 Y HA 0.328 5.066 4.550 0.110 -0.122 0.338 42 Y C -1.771 174.232 175.900 0.173 0.000 0.976 42 Y CA -2.221 55.965 58.100 0.143 0.000 1.137 42 Y CB 2.385 40.876 38.460 0.051 0.000 1.172 42 Y HN 0.576 9.142 8.280 0.477 0.000 0.478 43 I N 6.859 127.145 120.570 -0.474 0.000 2.421 43 I HA -0.180 3.924 4.170 -0.111 0.000 0.291 43 I C -0.584 175.149 176.117 -0.639 0.000 1.089 43 I CA -0.898 60.193 61.300 -0.349 0.000 1.354 43 I CB -2.248 35.653 38.000 -0.165 0.000 1.413 43 I HN 0.477 8.425 8.210 -0.436 0.000 0.513 44 L N 6.693 127.730 121.223 -0.309 0.000 2.463 44 L HA 0.041 4.226 4.340 -0.258 0.000 0.219 44 L C -0.479 176.358 176.870 -0.055 0.000 1.088 44 L CA 1.344 56.087 54.840 -0.162 0.000 0.849 44 L CB 0.638 42.732 42.059 0.059 0.000 1.012 44 L HN 0.739 8.896 8.230 -0.123 0.000 0.468 45 E N -6.765 113.416 120.200 -0.033 0.000 2.388 45 E HA 0.109 4.450 4.350 -0.014 0.000 0.282 45 E C -1.719 174.889 176.600 0.014 0.000 1.026 45 E CA -0.725 55.672 56.400 -0.004 0.000 0.820 45 E CB 2.792 32.501 29.700 0.014 0.000 1.226 45 E HN -0.714 7.629 8.360 -0.028 0.000 0.432 46 G N -0.107 108.700 108.800 0.011 0.000 2.592 46 G HA2 -0.354 3.615 3.960 0.015 0.000 0.684 46 G HA3 -0.354 3.776 3.960 0.042 -0.145 0.684 46 G C -2.251 172.655 174.900 0.010 0.000 1.291 46 G CA -0.366 44.746 45.100 0.021 0.000 0.891 46 G HN 0.185 8.477 8.290 0.002 0.000 0.544 47 K N 0.050 120.454 120.400 0.006 0.000 2.422 47 K HA 0.684 4.986 4.320 -0.030 0.000 0.251 47 K C -1.938 174.637 176.600 -0.042 0.000 0.933 47 K CA -1.955 54.319 56.287 -0.022 0.000 0.798 47 K CB 3.704 36.189 32.500 -0.025 0.000 1.238 47 K HN -0.483 7.777 8.250 0.017 0.000 0.428 48 V N 2.068 121.919 119.914 -0.104 0.000 2.971 48 V HA 0.608 4.809 4.120 -0.156 -0.175 0.309 48 V C -1.567 174.393 176.094 -0.224 0.000 1.130 48 V CA -1.926 60.249 62.300 -0.207 0.000 0.964 48 V CB 4.309 35.890 31.823 -0.403 0.000 1.029 48 V HN -0.161 7.968 8.190 -0.102 0.000 0.427 49 E N 5.300 125.363 120.200 -0.228 0.000 2.121 49 E HA 0.376 4.627 4.350 -0.165 0.000 0.255 49 E C -0.544 175.891 176.600 -0.275 0.000 0.906 49 E CA -1.680 54.603 56.400 -0.194 0.000 0.745 49 E CB 1.315 30.941 29.700 -0.122 0.000 1.155 49 E HN 0.572 8.684 8.360 -0.228 0.111 0.424 50 V N 7.345 127.054 119.914 -0.342 0.000 3.051 50 V HA 0.114 4.159 4.120 -0.438 -0.188 0.306 50 V C -0.246 175.833 176.094 -0.025 0.000 1.083 50 V CA 0.686 62.811 62.300 -0.292 0.000 1.104 50 V CB 0.949 32.639 31.823 -0.223 0.000 1.027 50 V HN 0.572 8.499 8.190 -0.263 0.105 0.483 51 T N 4.187 118.776 114.554 0.059 0.000 2.993 51 T HA 0.629 5.207 4.350 0.119 -0.157 0.312 51 T C -0.815 173.983 174.700 0.163 0.000 1.115 51 T CA -1.230 60.927 62.100 0.096 0.000 1.027 51 T CB 2.064 70.940 68.868 0.014 0.000 1.116 51 T HN 0.086 8.371 8.240 0.075 0.000 0.464 52 T N 4.863 119.550 114.554 0.222 0.000 2.770 52 T HA 0.315 4.775 4.350 0.183 0.000 0.281 52 T C 1.337 176.105 174.700 0.114 0.000 0.981 52 T CA -1.321 60.898 62.100 0.198 0.000 0.955 52 T CB 1.054 70.085 68.868 0.273 0.000 1.060 52 T HN 0.557 8.936 8.240 0.233 0.000 0.531 53 E N 1.809 122.062 120.200 0.087 0.000 2.204 53 E HA -0.291 4.090 4.350 0.052 0.000 0.194 53 E C 0.892 177.522 176.600 0.050 0.000 0.989 53 E CA 2.358 58.792 56.400 0.056 0.000 0.824 53 E CB -0.269 29.456 29.700 0.041 0.000 0.756 53 E HN 0.759 9.173 8.360 0.089 0.000 0.477 54 D N -4.122 116.315 120.400 0.062 0.000 2.392 54 D HA -0.093 4.570 4.640 0.038 0.000 0.228 54 D C 0.666 176.983 176.300 0.029 0.000 1.003 54 D CA 0.559 54.589 54.000 0.049 0.000 0.917 54 D CB -0.550 40.291 40.800 0.069 0.000 0.890 54 D HN -0.103 8.293 8.370 0.084 0.024 0.532 55 G N -2.810 106.007 108.800 0.028 0.000 2.168 55 G HA2 -0.403 3.604 3.960 0.007 0.000 0.263 55 G HA3 -0.403 3.554 3.960 -0.006 0.000 0.263 55 G C 0.012 174.885 174.900 -0.043 0.000 0.977 55 G CA 0.315 45.415 45.100 -0.001 0.000 0.659 55 G HN -0.178 7.928 8.290 0.047 0.212 0.533 56 K N 0.945 121.312 120.400 -0.056 0.000 2.416 56 K HA -0.107 4.081 4.320 -0.220 0.000 0.283 56 K C 0.119 176.520 176.600 -0.332 0.000 1.037 56 K CA 0.075 56.230 56.287 -0.220 0.000 0.995 56 K CB 0.330 32.701 32.500 -0.214 0.000 0.938 56 K HN -0.371 7.814 8.250 0.012 0.071 0.475 57 K N 3.301 123.464 120.400 -0.396 0.000 2.144 57 K HA 0.282 4.648 4.320 -0.176 -0.152 0.270 57 K C 0.046 176.276 176.600 -0.617 0.000 1.005 57 K CA 0.169 56.258 56.287 -0.330 0.000 0.932 57 K CB 1.229 33.611 32.500 -0.198 0.000 1.021 57 K HN 0.280 8.301 8.250 -0.381 0.000 0.462 58 Y N 2.439 122.718 120.300 -0.036 0.000 2.705 58 Y HA 0.060 4.588 4.550 -0.037 0.000 0.355 58 Y C -0.791 175.051 175.900 -0.098 0.000 1.039 58 Y CA -1.643 56.433 58.100 -0.040 0.000 1.233 58 Y CB 0.614 39.078 38.460 0.007 0.000 1.103 58 Y HN 0.881 9.049 8.280 0.006 0.116 0.624 59 V N 5.300 125.210 119.914 -0.007 0.000 2.763 59 V HA 0.311 4.629 4.120 -0.096 -0.255 0.306 59 V C -0.635 175.456 176.094 -0.005 0.000 1.059 59 V CA 0.242 62.516 62.300 -0.043 0.000 1.138 59 V CB 0.805 32.596 31.823 -0.054 0.000 0.940 59 V HN 0.110 8.284 8.190 -0.026 0.000 0.489 60 I N 1.836 122.381 120.570 -0.041 0.000 2.569 60 I HA 0.587 4.943 4.170 -0.001 -0.187 0.290 60 I C -1.677 174.418 176.117 -0.035 0.000 1.088 60 I CA -1.698 59.588 61.300 -0.024 0.000 1.047 60 I CB 3.174 41.163 38.000 -0.018 0.000 1.237 60 I HN -0.184 7.977 8.210 -0.082 0.000 0.421 61 E N 3.726 123.912 120.200 -0.024 0.000 2.390 61 E HA 0.315 4.647 4.350 -0.030 0.000 0.249 61 E C -0.008 176.564 176.600 -0.046 0.000 0.981 61 E CA -2.815 53.569 56.400 -0.028 0.000 0.860 61 E CB 2.017 31.708 29.700 -0.015 0.000 1.278 61 E HN 0.093 8.446 8.360 -0.012 0.000 0.416 62 K N 1.517 121.890 120.400 -0.045 0.000 2.361 62 K HA -0.555 3.840 4.320 -0.145 -0.162 0.283 62 K C 0.705 177.285 176.600 -0.034 0.000 1.078 62 K CA 1.476 57.720 56.287 -0.071 0.000 1.041 62 K CB -0.977 31.503 32.500 -0.033 0.000 0.932 62 K HN 0.286 8.520 8.250 -0.026 0.000 0.462 63 G N 6.728 115.490 108.800 -0.063 0.000 2.421 63 G HA2 -0.266 3.876 3.960 0.303 0.000 0.188 63 G HA3 -0.266 3.757 3.960 0.104 0.000 0.188 63 G C -1.435 173.570 174.900 0.175 0.000 1.001 63 G CA -0.239 44.936 45.100 0.125 0.000 0.693 63 G HN 0.343 8.476 8.290 -0.262 0.000 0.479 64 D N 3.360 123.787 120.400 0.045 0.000 2.295 64 D HA 0.435 5.288 4.640 0.108 -0.149 0.248 64 D C -1.195 175.192 176.300 0.144 0.000 1.154 64 D CA 0.571 54.618 54.000 0.079 0.000 0.857 64 D CB 0.617 41.432 40.800 0.025 0.000 1.117 64 D HN -0.392 7.951 8.370 -0.045 0.000 0.468 65 L N 5.927 127.304 121.223 0.257 0.000 2.395 65 L HA 0.268 4.954 4.340 0.382 -0.117 0.269 65 L C -1.982 174.941 176.870 0.088 0.000 1.133 65 L CA -0.107 54.893 54.840 0.267 0.000 0.812 65 L CB 2.198 44.385 42.059 0.214 0.000 1.125 65 L HN 0.595 8.934 8.230 0.183 0.000 0.452 66 V N 3.398 123.345 119.914 0.056 0.000 2.876 66 V HA 0.815 5.023 4.120 -0.185 -0.199 0.312 66 V C -0.872 175.160 176.094 -0.103 0.000 1.085 66 V CA -1.885 60.334 62.300 -0.135 0.000 0.945 66 V CB 3.926 35.602 31.823 -0.246 0.000 1.017 66 V HN 0.771 9.048 8.190 0.144 0.000 0.428 67 T N 6.490 120.911 114.554 -0.222 0.000 2.906 67 T HA 0.554 5.132 4.350 0.004 -0.226 0.302 67 T C -0.786 173.721 174.700 -0.321 0.000 1.002 67 T CA -0.598 61.433 62.100 -0.115 0.000 0.988 67 T CB 1.475 70.379 68.868 0.059 0.000 0.972 67 T HN 0.685 8.719 8.240 -0.344 0.000 0.447 68 F N 6.594 126.466 119.950 -0.129 0.000 2.399 68 F HA 0.319 4.783 4.527 -0.105 0.000 0.342 68 F C -1.624 174.088 175.800 -0.148 0.000 1.106 68 F CA -1.250 56.637 58.000 -0.189 0.000 1.196 68 F CB 0.085 38.764 39.000 -0.535 0.000 1.163 68 F HN 0.561 8.844 8.300 -0.029 0.000 0.547 69 P HA 0.180 4.664 4.420 -0.087 -0.117 0.284 69 P C -0.769 176.542 177.300 0.018 0.000 1.292 69 P CA -1.189 61.908 63.100 -0.005 0.000 0.800 69 P CB 1.551 33.252 31.700 0.002 0.000 1.188 70 K N 0.816 121.193 120.400 -0.038 0.000 2.166 70 K HA -0.240 4.218 4.320 0.020 -0.126 0.273 70 K C -0.514 176.101 176.600 0.026 0.000 1.095 70 K CA 0.346 56.628 56.287 -0.009 0.000 0.985 70 K CB -0.934 31.532 32.500 -0.056 0.000 1.172 70 K HN 0.012 8.284 8.250 -0.072 -0.065 0.401 71 G N 5.742 114.574 108.800 0.053 0.000 2.662 71 G HA2 -0.362 3.703 3.960 -0.032 0.000 0.558 71 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.558 71 G C -2.195 172.652 174.900 -0.089 0.000 1.081 71 G CA -0.349 44.739 45.100 -0.020 0.000 1.261 71 G HN -0.068 8.283 8.290 0.102 0.000 0.559 72 L N 1.932 123.053 121.223 -0.170 0.000 2.505 72 L HA 0.402 4.646 4.340 -0.159 0.000 0.259 72 L C -2.396 174.275 176.870 -0.331 0.000 0.952 72 L CA -0.159 54.600 54.840 -0.135 0.000 0.840 72 L CB 4.470 46.612 42.059 0.139 0.000 1.358 72 L HN 0.430 8.502 8.230 -0.264 0.000 0.409 73 R N 5.050 125.370 120.500 -0.299 0.000 2.371 73 R HA 0.847 5.137 4.340 -0.361 -0.167 0.312 73 R C -0.710 175.555 176.300 -0.058 0.000 0.980 73 R CA -1.206 54.725 56.100 -0.282 0.000 0.867 73 R CB -0.077 30.049 30.300 -0.290 0.000 1.163 73 R HN 0.376 8.527 8.270 -0.197 0.000 0.492 74 C N -0.303 119.004 119.300 0.011 0.000 3.154 74 C HA 0.661 5.229 4.460 0.110 -0.043 0.312 74 C C -2.124 172.982 174.990 0.193 0.000 1.349 74 C CA -3.254 55.841 59.018 0.127 0.000 1.518 74 C CB 4.217 32.084 27.740 0.212 0.000 1.934 74 C HN 0.603 8.810 8.230 -0.037 0.000 0.462 75 R N -1.781 118.828 120.500 0.182 0.000 2.577 75 R HA 0.134 4.611 4.340 0.229 0.000 0.269 75 R C -0.963 175.478 176.300 0.235 0.000 1.084 75 R CA -0.159 56.055 56.100 0.189 0.000 1.163 75 R CB 1.709 32.064 30.300 0.092 0.000 1.100 75 R HN 0.675 8.925 8.270 0.145 0.106 0.547 76 W N -0.105 121.129 121.300 -0.110 0.000 2.587 76 W HA 0.208 4.808 4.660 -0.100 0.000 0.324 76 W C -2.069 174.269 176.519 -0.301 0.000 1.008 76 W CA -1.207 55.999 57.345 -0.231 0.000 1.265 76 W CB 2.140 31.352 29.460 -0.413 0.000 1.328 76 W HN 1.062 9.331 8.180 0.150 0.000 0.432 77 K N 5.104 125.399 120.400 -0.176 0.000 2.299 77 K HA 0.289 4.540 4.320 -0.116 0.000 0.268 77 K C -1.196 175.327 176.600 -0.129 0.000 1.075 77 K CA -1.105 55.104 56.287 -0.130 0.000 0.936 77 K CB 1.458 33.902 32.500 -0.093 0.000 1.228 77 K HN 0.878 8.861 8.250 -0.249 0.117 0.454 78 V N 8.477 128.336 119.914 -0.091 0.000 2.352 78 V HA -0.129 3.975 4.120 -0.027 0.000 0.253 78 V C -0.673 175.409 176.094 -0.021 0.000 1.083 78 V CA 0.781 63.066 62.300 -0.026 0.000 0.993 78 V CB -0.859 30.985 31.823 0.036 0.000 1.111 78 V HN 0.875 9.006 8.190 -0.099 0.000 0.490 79 L N 6.816 128.020 121.223 -0.032 0.000 2.509 79 L HA 0.059 4.386 4.340 -0.021 0.000 0.222 79 L C 0.212 177.076 176.870 -0.010 0.000 1.123 79 L CA 0.928 55.754 54.840 -0.025 0.000 0.856 79 L CB 0.331 42.368 42.059 -0.037 0.000 0.985 79 L HN 0.239 8.442 8.230 -0.045 0.000 0.456 80 E N -3.642 116.558 120.200 -0.000 0.000 2.392 80 E HA 0.385 4.739 4.350 0.006 0.000 0.279 80 E C -2.216 174.399 176.600 0.025 0.000 0.964 80 E CA -3.274 53.131 56.400 0.008 0.000 0.777 80 E CB 3.054 32.758 29.700 0.005 0.000 1.249 80 E HN -0.470 7.857 8.360 0.002 0.035 0.449 81 P HA 0.045 4.605 4.420 0.032 -0.120 0.265 81 P C -1.515 175.814 177.300 0.048 0.000 1.193 81 P CA 0.117 63.232 63.100 0.024 0.000 0.765 81 P CB 0.386 32.084 31.700 -0.003 0.000 0.823 82 V N 2.980 122.951 119.914 0.094 0.000 3.001 82 V HA 0.436 4.773 4.120 0.098 -0.158 0.314 82 V C -2.061 174.138 176.094 0.174 0.000 1.099 82 V CA -2.488 59.903 62.300 0.151 0.000 0.989 82 V CB 4.577 36.549 31.823 0.248 0.000 1.040 82 V HN -0.445 7.799 8.190 0.089 0.000 0.434 83 R N 4.461 125.055 120.500 0.156 0.000 2.483 83 R HA 0.791 5.472 4.340 0.215 -0.212 0.303 83 R C -2.120 174.277 176.300 0.162 0.000 0.987 83 R CA -1.695 54.496 56.100 0.152 0.000 0.881 83 R CB 2.611 32.945 30.300 0.057 0.000 1.177 83 R HN 0.799 9.138 8.270 0.115 0.000 0.451 84 K N 4.865 125.420 120.400 0.258 0.000 2.545 84 K HA 0.758 5.346 4.320 0.163 -0.170 0.252 84 K C -0.925 175.860 176.600 0.307 0.000 0.948 84 K CA -1.945 54.486 56.287 0.240 0.000 0.827 84 K CB 1.067 33.719 32.500 0.253 0.000 1.128 84 K HN -0.095 8.384 8.250 0.381 0.000 0.429 85 H N 6.559 125.808 119.070 0.299 0.000 3.026 85 H HA 0.036 4.983 4.556 0.329 -0.193 0.289 85 H C -0.233 175.372 175.328 0.462 0.000 1.022 85 H CA 1.655 57.902 56.048 0.331 0.000 1.477 85 H CB 0.264 30.151 29.762 0.208 0.000 1.510 85 H HN -0.196 8.304 8.280 0.366 0.000 0.535 86 Y N 3.060 123.628 120.300 0.447 0.000 2.587 86 Y HA 0.857 5.822 4.550 0.390 -0.181 0.337 86 Y C -1.780 174.265 175.900 0.241 0.000 1.065 86 Y CA -3.506 54.788 58.100 0.324 0.000 1.126 86 Y CB 3.036 41.535 38.460 0.066 0.000 1.279 86 Y HN 0.230 8.697 8.280 0.311 0.000 0.489 87 N N -0.552 118.140 118.700 -0.013 0.000 2.455 87 N HA 0.182 4.663 4.740 -0.432 0.000 0.285 87 N C -2.441 173.075 175.510 0.010 0.000 1.080 87 N CA -0.781 52.049 53.050 -0.367 0.000 0.932 87 N CB 2.690 40.471 38.487 -1.176 0.000 1.610 87 N HN 0.329 8.837 8.380 0.214 0.000 0.493 88 L N 3.701 125.010 121.223 0.144 0.000 2.439 88 L HA 0.562 5.239 4.340 0.281 -0.168 0.269 88 L C 0.213 177.260 176.870 0.294 0.000 1.179 88 L CA 0.798 55.780 54.840 0.237 0.000 0.828 88 L CB 0.236 42.412 42.059 0.195 0.000 1.106 88 L HN 0.269 8.553 8.230 0.090 0.000 0.467 89 F N 0.000 119.927 119.950 -0.038 0.000 2.286 89 F HA 0.000 4.500 4.527 -0.045 0.000 0.279 89 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 89 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 89 F HN 0.000 8.394 8.300 0.156 0.000 0.574