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 1afj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQTVTLAVP GMTCAACPIT VKKALSKVEG VSKVDVGFEK REAVVTFDDT DATA SEQUENCE KASVQKLTKA TADAGYPSSV KQ 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 4.315 4.320 -0.009 0.000 0.000 1 A C 0.000 177.526 177.584 -0.097 0.000 0.000 1 A CA 0.000 52.019 52.037 -0.031 0.000 0.000 1 A CB 0.000 19.002 19.000 0.003 0.000 0.000 2 T N -3.441 110.995 114.554 -0.197 0.000 3.422 2 T HA 0.381 4.672 4.350 -0.398 -0.180 0.327 2 T C -0.917 173.501 174.700 -0.470 0.000 0.840 2 T CA -0.625 61.277 62.100 -0.329 0.000 1.126 2 T CB 1.195 69.954 68.868 -0.181 0.000 1.008 2 T HN -0.461 7.675 8.240 -0.173 0.000 0.485 3 Q N 4.596 123.829 119.800 -0.945 0.000 2.359 3 Q HA 0.354 4.475 4.340 -0.365 0.000 0.275 3 Q C -1.586 174.004 176.000 -0.683 0.000 1.082 3 Q CA -1.548 53.837 55.803 -0.697 0.000 0.849 3 Q CB 4.084 32.546 28.738 -0.460 0.000 1.377 3 Q HN -0.190 7.121 8.270 -1.598 0.000 0.452 4 T N 2.291 116.725 114.554 -0.199 0.000 2.937 4 T HA 0.828 5.435 4.350 0.085 -0.206 0.297 4 T C -0.898 173.854 174.700 0.087 0.000 0.991 4 T CA -0.709 61.389 62.100 -0.003 0.000 0.990 4 T CB 1.614 70.459 68.868 -0.039 0.000 0.991 4 T HN 0.111 8.270 8.240 -0.136 0.000 0.440 5 V N 2.587 122.600 119.914 0.165 0.000 3.158 5 V HA 0.735 4.904 4.120 0.080 0.000 0.311 5 V C -2.146 174.000 176.094 0.086 0.000 1.181 5 V CA -3.323 59.047 62.300 0.116 0.000 1.054 5 V CB 3.233 35.145 31.823 0.147 0.000 1.085 5 V HN 0.506 8.841 8.190 0.241 0.000 0.446 6 T N -2.767 111.823 114.554 0.060 0.000 2.952 6 T HA 0.437 4.920 4.350 0.045 -0.106 0.286 6 T C -1.388 173.336 174.700 0.040 0.000 1.024 6 T CA -1.920 60.206 62.100 0.044 0.000 1.029 6 T CB 1.499 70.387 68.868 0.033 0.000 1.094 6 T HN -0.092 8.182 8.240 0.056 0.000 0.515 7 L N 0.760 122.003 121.223 0.033 0.000 2.422 7 L HA 0.385 4.879 4.340 0.028 -0.137 0.264 7 L C -1.476 175.411 176.870 0.027 0.000 0.984 7 L CA -0.930 53.927 54.840 0.029 0.000 0.819 7 L CB 4.984 47.059 42.059 0.028 0.000 1.330 7 L HN 0.178 8.351 8.230 0.031 0.076 0.410 8 A N 4.150 126.986 122.820 0.026 0.000 2.394 8 A HA 0.435 4.769 4.320 0.024 0.000 0.333 8 A C -1.876 175.726 177.584 0.029 0.000 1.397 8 A CA -1.362 50.690 52.037 0.025 0.000 0.884 8 A CB 1.085 20.098 19.000 0.022 0.000 1.147 8 A HN 0.298 8.343 8.150 0.026 0.120 0.505 9 V N 4.660 124.591 119.914 0.029 0.000 2.220 9 V HA 0.496 4.649 4.120 0.055 0.000 0.265 9 V C -2.003 174.107 176.094 0.026 0.000 1.078 9 V CA -4.216 58.109 62.300 0.042 0.000 0.872 9 V CB 2.077 33.931 31.823 0.051 0.000 1.121 9 V HN -0.474 7.729 8.190 0.023 0.000 0.460 10 P HA 0.167 4.589 4.420 0.004 0.000 0.239 10 P C 0.240 177.559 177.300 0.032 0.000 1.184 10 P CA 0.711 63.822 63.100 0.018 0.000 0.760 10 P CB 0.083 31.794 31.700 0.019 0.000 0.884 11 G N -2.016 106.827 108.800 0.072 0.000 2.517 11 G HA2 -0.234 3.791 3.960 0.108 0.000 0.222 11 G HA3 -0.234 3.871 3.960 0.241 0.000 0.222 11 G C -0.685 174.276 174.900 0.102 0.000 1.109 11 G CA 1.126 46.307 45.100 0.135 0.000 0.746 11 G HN 0.467 8.714 8.290 0.080 0.091 0.576 12 M N -6.294 113.304 119.600 -0.003 0.000 3.372 12 M HA 0.262 4.736 4.480 -0.009 0.000 0.292 12 M C -1.842 174.410 176.300 -0.080 0.000 1.391 12 M CA -1.098 54.167 55.300 -0.059 0.000 0.786 12 M CB 1.997 34.481 32.600 -0.195 0.000 1.798 12 M HN -0.921 7.311 8.290 -0.029 0.041 0.442 13 T N 0.353 114.849 114.554 -0.096 0.000 4.024 13 T HA 0.075 4.367 4.350 -0.095 0.000 0.193 13 T C -1.675 172.949 174.700 -0.128 0.000 0.697 13 T CA 0.783 62.825 62.100 -0.097 0.000 1.393 13 T CB -0.729 68.097 68.868 -0.069 0.000 0.962 13 T HN -0.133 8.046 8.240 -0.101 0.000 0.583 14 C N 0.700 119.912 119.300 -0.147 0.000 3.249 14 C HA 0.563 5.146 4.460 -0.239 -0.267 0.350 14 C C -1.907 172.993 174.990 -0.151 0.000 1.431 14 C CA -1.835 57.079 59.018 -0.174 0.000 1.209 14 C CB 2.648 30.322 27.740 -0.110 0.000 1.546 14 C HN -0.170 7.979 8.230 -0.136 0.000 0.450 15 A N 1.012 123.749 122.820 -0.138 0.000 3.026 15 A HA 0.073 4.460 4.320 0.111 0.000 0.272 15 A C -1.268 176.330 177.584 0.022 0.000 1.782 15 A CA 0.793 52.831 52.037 0.001 0.000 1.451 15 A CB -2.029 16.978 19.000 0.012 0.000 1.081 15 A HN 0.593 8.648 8.150 -0.159 0.000 0.611 16 A N 1.289 124.114 122.820 0.009 0.000 3.134 16 A HA -0.029 4.307 4.320 0.027 0.000 0.200 16 A C 0.186 177.748 177.584 -0.036 0.000 1.506 16 A CA 1.293 53.333 52.037 0.004 0.000 1.391 16 A CB 0.018 19.019 19.000 0.001 0.000 1.156 16 A HN 0.111 8.224 8.150 -0.001 0.037 0.432 17 C N -0.605 118.615 119.300 -0.133 0.000 2.519 17 C HA 0.472 4.773 4.460 -0.265 0.000 0.281 17 C C -0.493 174.147 174.990 -0.585 0.000 1.331 17 C CA 1.886 60.653 59.018 -0.418 0.000 1.725 17 C CB -2.617 24.832 27.740 -0.485 0.000 2.079 17 C HN 0.507 8.666 8.230 -0.118 0.000 0.496 18 P HA -0.159 4.087 4.420 -0.290 0.000 0.216 18 P C 1.624 178.873 177.300 -0.085 0.000 1.153 18 P CA 2.561 65.541 63.100 -0.201 0.000 0.844 18 P CB -0.222 31.447 31.700 -0.051 0.000 0.787 19 I N -2.395 118.166 120.570 -0.016 0.000 2.454 19 I HA -0.417 3.760 4.170 0.013 0.000 0.254 19 I C 1.075 177.198 176.117 0.010 0.000 1.156 19 I CA 3.735 65.044 61.300 0.015 0.000 1.433 19 I CB -0.419 37.610 38.000 0.049 0.000 1.082 19 I HN 0.029 8.239 8.210 0.001 0.000 0.432 20 T N 1.182 115.735 114.554 -0.002 0.000 2.915 20 T HA -0.303 4.103 4.350 0.093 0.000 0.269 20 T C 1.301 176.078 174.700 0.129 0.000 1.071 20 T CA 4.753 66.912 62.100 0.099 0.000 1.132 20 T CB -0.717 68.290 68.868 0.232 0.000 0.878 20 T HN -0.311 7.727 8.240 -0.071 0.159 0.479 21 V N 0.537 120.493 119.914 0.070 0.000 2.490 21 V HA -0.480 3.752 4.120 0.187 0.000 0.250 21 V C 1.012 177.142 176.094 0.060 0.000 1.061 21 V CA 3.406 65.767 62.300 0.102 0.000 1.064 21 V CB -0.791 31.056 31.823 0.041 0.000 0.670 21 V HN -0.028 7.981 8.190 -0.038 0.158 0.461 22 K N -0.630 119.791 120.400 0.035 0.000 2.097 22 K HA -0.335 3.997 4.320 0.020 0.000 0.205 22 K C 1.835 178.453 176.600 0.030 0.000 1.050 22 K CA 3.425 59.725 56.287 0.023 0.000 0.938 22 K CB -0.389 32.114 32.500 0.006 0.000 0.718 22 K HN -0.541 7.582 8.250 0.024 0.142 0.442 23 K N -1.269 119.156 120.400 0.041 0.000 2.283 23 K HA -0.202 4.136 4.320 0.029 0.000 0.202 23 K C 2.002 178.626 176.600 0.040 0.000 1.048 23 K CA 2.579 58.890 56.287 0.040 0.000 0.948 23 K CB -0.222 32.308 32.500 0.051 0.000 0.742 23 K HN -0.703 7.470 8.250 0.049 0.106 0.458 24 A N -0.036 122.816 122.820 0.054 0.000 1.840 24 A HA -0.236 4.104 4.320 0.032 0.000 0.214 24 A C 2.037 179.630 177.584 0.016 0.000 1.198 24 A CA 2.875 54.937 52.037 0.041 0.000 0.608 24 A CB -0.617 18.424 19.000 0.070 0.000 0.839 24 A HN -0.325 7.703 8.150 0.070 0.164 0.443 25 L N -4.072 117.160 121.223 0.015 0.000 2.131 25 L HA -0.404 3.919 4.340 -0.030 0.000 0.210 25 L C 2.421 179.296 176.870 0.008 0.000 1.092 25 L CA 3.265 58.103 54.840 -0.002 0.000 0.759 25 L CB -0.401 41.664 42.059 0.011 0.000 0.903 25 L HN -0.227 8.020 8.230 0.028 0.000 0.435 26 S N -3.653 112.057 115.700 0.018 0.000 2.428 26 S HA -0.189 4.297 4.470 0.027 0.000 0.230 26 S C 0.836 175.446 174.600 0.015 0.000 1.014 26 S CA 2.746 60.958 58.200 0.021 0.000 0.957 26 S CB 0.271 63.483 63.200 0.020 0.000 0.784 26 S HN -0.471 7.829 8.310 0.021 0.023 0.499 27 K N -0.485 119.921 120.400 0.010 0.000 2.373 27 K HA 0.110 4.434 4.320 0.007 0.000 0.202 27 K C 0.854 177.451 176.600 -0.006 0.000 1.025 27 K CA -0.647 55.643 56.287 0.005 0.000 1.115 27 K CB 0.464 32.968 32.500 0.008 0.000 0.858 27 K HN -0.415 7.683 8.250 0.012 0.159 0.525 28 V N 1.492 121.397 119.914 -0.016 0.000 2.295 28 V HA -0.294 3.803 4.120 -0.038 0.000 0.246 28 V C 0.161 176.234 176.094 -0.036 0.000 1.049 28 V CA 2.375 64.651 62.300 -0.040 0.000 1.024 28 V CB 0.020 31.798 31.823 -0.075 0.000 0.648 28 V HN -0.063 7.921 8.190 -0.011 0.200 0.447 29 E N -4.116 116.072 120.200 -0.021 0.000 2.210 29 E HA 0.037 4.386 4.350 -0.001 0.000 0.287 29 E C -0.690 175.923 176.600 0.021 0.000 1.062 29 E CA 0.474 56.871 56.400 -0.005 0.000 2.172 29 E CB -0.056 29.632 29.700 -0.020 0.000 2.542 29 E HN -0.237 8.116 8.360 -0.013 0.000 1.153 30 G N 0.173 108.998 108.800 0.041 0.000 3.042 30 G HA2 0.031 4.034 3.960 0.072 0.000 0.212 30 G HA3 0.031 4.069 3.960 0.130 0.000 0.212 30 G C 0.158 175.143 174.900 0.142 0.000 1.166 30 G CA -0.240 44.917 45.100 0.096 0.000 0.767 30 G HN 0.099 8.399 8.290 0.017 0.000 0.546 31 V N 0.148 120.130 119.914 0.113 0.000 2.678 31 V HA -0.356 4.052 4.120 0.264 -0.129 0.304 31 V C -0.441 175.725 176.094 0.120 0.000 1.086 31 V CA 1.112 63.501 62.300 0.149 0.000 1.246 31 V CB -0.229 31.636 31.823 0.070 0.000 0.861 31 V HN -0.463 7.686 8.190 0.054 0.073 0.491 32 S N 8.338 124.117 115.700 0.131 0.000 2.505 32 S HA 0.117 4.621 4.470 0.056 0.000 0.216 32 S C -0.959 173.672 174.600 0.051 0.000 1.018 32 S CA -0.080 58.162 58.200 0.069 0.000 0.911 32 S CB 0.865 64.092 63.200 0.046 0.000 0.818 32 S HN 0.448 8.756 8.310 0.188 0.115 0.497 33 K N -0.772 119.668 120.400 0.066 0.000 2.597 33 K HA 0.192 4.531 4.320 0.032 0.000 0.282 33 K C -2.957 173.676 176.600 0.054 0.000 0.975 33 K CA -0.192 56.122 56.287 0.044 0.000 0.867 33 K CB 2.186 34.704 32.500 0.029 0.000 1.465 33 K HN -0.582 7.730 8.250 0.102 0.000 0.417 34 V N 1.875 121.809 119.914 0.034 0.000 3.048 34 V HA 0.293 4.439 4.120 0.044 0.000 0.303 34 V C -1.573 174.527 176.094 0.010 0.000 1.214 34 V CA -0.912 61.406 62.300 0.030 0.000 0.984 34 V CB 3.427 35.266 31.823 0.027 0.000 1.054 34 V HN 0.273 8.476 8.190 0.022 0.000 0.430 35 D N 4.516 124.919 120.400 0.006 0.000 2.362 35 D HA 0.163 4.786 4.640 -0.028 0.000 0.232 35 D C -1.562 174.726 176.300 -0.020 0.000 1.329 35 D CA 0.341 54.332 54.000 -0.016 0.000 0.944 35 D CB 2.248 43.040 40.800 -0.014 0.000 1.471 35 D HN -0.002 8.378 8.370 0.016 0.000 0.533 36 V N -0.174 119.722 119.914 -0.031 0.000 3.547 36 V HA 0.997 5.222 4.120 -0.009 -0.110 0.289 36 V C -1.001 175.056 176.094 -0.061 0.000 1.226 36 V CA -3.046 59.239 62.300 -0.025 0.000 0.966 36 V CB 3.181 34.999 31.823 -0.008 0.000 1.255 36 V HN -0.057 8.111 8.190 -0.037 0.000 0.466 37 G N -1.050 107.735 108.800 -0.024 0.000 2.744 37 G HA2 0.372 4.186 3.960 -0.243 0.000 0.286 37 G HA3 0.372 4.351 3.960 0.032 0.000 0.286 37 G C -0.373 174.654 174.900 0.212 0.000 1.497 37 G CA -0.651 44.434 45.100 -0.026 0.000 1.070 37 G HN -0.334 7.884 8.290 0.011 0.078 0.539 38 F N 6.226 126.152 119.950 -0.040 0.000 2.066 38 F HA -0.410 4.159 4.527 -0.075 -0.087 0.308 38 F C 0.932 176.695 175.800 -0.062 0.000 1.491 38 F CA -0.833 57.133 58.000 -0.058 0.000 1.217 38 F CB -1.574 37.400 39.000 -0.045 0.000 0.893 38 F HN -0.022 8.097 8.300 -0.302 0.000 0.564 39 E N -0.515 119.565 120.200 -0.200 0.000 2.279 39 E HA -0.495 3.705 4.350 -0.215 0.021 0.205 39 E C 1.932 178.495 176.600 -0.060 0.000 1.028 39 E CA 3.016 59.237 56.400 -0.297 0.000 0.830 39 E CB -0.398 28.899 29.700 -0.671 0.000 0.736 39 E HN 0.320 8.219 8.360 -0.769 0.000 0.478 40 K N -3.154 117.336 120.400 0.149 0.000 2.790 40 K HA -0.116 4.239 4.320 0.058 0.000 0.229 40 K C -0.341 176.311 176.600 0.086 0.000 1.040 40 K CA -0.365 55.997 56.287 0.126 0.000 1.211 40 K CB -1.104 31.524 32.500 0.214 0.000 1.002 40 K HN -0.125 8.349 8.250 0.458 0.050 0.479 41 R N -2.383 118.147 120.500 0.051 0.000 1.496 41 R HA -0.427 3.913 4.340 -0.001 0.000 0.183 41 R C -1.434 174.883 176.300 0.028 0.000 0.531 41 R CA 0.868 56.978 56.100 0.016 0.000 0.340 41 R CB -2.750 27.546 30.300 -0.008 0.000 1.600 41 R HN -0.357 7.807 8.270 0.034 0.126 0.573 42 E N 1.279 121.502 120.200 0.038 0.000 2.317 42 E HA 0.609 5.205 4.350 0.027 -0.230 0.270 42 E C -2.317 174.296 176.600 0.023 0.000 0.899 42 E CA -1.073 55.346 56.400 0.030 0.000 0.814 42 E CB 3.892 33.613 29.700 0.035 0.000 1.296 42 E HN -0.665 7.734 8.360 0.052 -0.008 0.404 43 A N 6.918 129.751 122.820 0.022 0.000 2.287 43 A HA 0.449 4.777 4.320 0.013 0.000 0.317 43 A C -2.128 175.472 177.584 0.027 0.000 1.220 43 A CA -1.620 50.429 52.037 0.021 0.000 0.835 43 A CB 1.767 20.781 19.000 0.024 0.000 1.180 43 A HN 0.551 8.611 8.150 0.025 0.105 0.500 44 V N 6.031 125.960 119.914 0.025 0.000 2.347 44 V HA 0.559 4.877 4.120 0.045 -0.171 0.280 44 V C -1.987 174.137 176.094 0.050 0.000 1.021 44 V CA -1.594 60.728 62.300 0.036 0.000 0.847 44 V CB 1.902 33.739 31.823 0.023 0.000 0.990 44 V HN 0.079 8.165 8.190 0.015 0.113 0.444 45 V N 9.787 129.751 119.914 0.083 0.000 2.962 45 V HA 0.280 4.523 4.120 0.083 -0.074 0.313 45 V C -1.854 174.357 176.094 0.195 0.000 1.099 45 V CA -2.054 60.316 62.300 0.116 0.000 0.971 45 V CB 4.888 36.775 31.823 0.106 0.000 1.028 45 V HN 0.803 9.049 8.190 0.094 0.000 0.430 46 T N 4.697 119.359 114.554 0.179 0.000 2.932 46 T HA 0.842 5.401 4.350 0.080 -0.161 0.289 46 T C -0.644 174.212 174.700 0.261 0.000 1.039 46 T CA -1.362 60.817 62.100 0.132 0.000 1.024 46 T CB 2.194 71.073 68.868 0.018 0.000 1.090 46 T HN 0.075 8.285 8.240 0.136 0.112 0.496 47 F N -1.642 118.309 119.950 0.002 0.000 3.194 47 F HA 0.313 4.945 4.527 0.002 -0.104 0.327 47 F C -3.155 172.646 175.800 0.002 0.000 1.141 47 F CA -1.134 56.867 58.000 0.002 0.000 0.862 47 F CB 1.740 40.742 39.000 0.004 0.000 1.447 47 F HN 0.612 8.585 8.300 -0.544 0.000 0.479 48 D N 1.063 121.593 120.400 0.218 0.000 2.392 48 D HA 0.422 5.112 4.640 -0.103 -0.112 0.228 48 D C 0.069 176.549 176.300 0.299 0.000 1.074 48 D CA -1.143 52.907 54.000 0.083 0.000 0.838 48 D CB 0.577 41.425 40.800 0.080 0.000 1.067 48 D HN -0.282 8.320 8.370 0.387 0.000 0.511 49 D N 3.523 124.039 120.400 0.195 0.000 2.354 49 D HA -0.295 4.878 4.640 0.671 -0.131 0.216 49 D C 0.572 176.981 176.300 0.181 0.000 0.970 49 D CA 1.912 56.127 54.000 0.358 0.000 0.905 49 D CB -0.034 40.892 40.800 0.210 0.000 0.903 49 D HN 0.495 8.795 8.370 -0.081 0.021 0.508 50 T N -1.977 112.647 114.554 0.116 0.000 2.833 50 T HA -0.225 4.160 4.350 0.058 0.000 0.269 50 T C 0.871 175.614 174.700 0.071 0.000 1.054 50 T CA 2.432 64.575 62.100 0.072 0.000 1.135 50 T CB 0.268 69.165 68.868 0.049 0.000 0.869 50 T HN -0.572 7.657 8.240 0.101 0.071 0.466 51 K N -3.341 117.114 120.400 0.092 0.000 2.477 51 K HA 0.186 4.532 4.320 0.042 0.000 0.208 51 K C -1.320 175.309 176.600 0.049 0.000 1.117 51 K CA -0.218 56.105 56.287 0.060 0.000 1.039 51 K CB 2.999 35.530 32.500 0.053 0.000 0.937 51 K HN -0.416 7.894 8.250 0.132 0.019 0.570 52 A N -2.420 120.453 122.820 0.089 0.000 2.566 52 A HA 0.359 4.625 4.320 -0.089 0.000 0.291 52 A C -2.825 174.706 177.584 -0.088 0.000 1.278 52 A CA -0.732 51.273 52.037 -0.054 0.000 0.711 52 A CB 2.739 21.672 19.000 -0.111 0.000 1.332 52 A HN -0.378 7.770 8.150 0.177 0.109 0.478 53 S N -3.367 112.014 115.700 -0.531 0.000 2.680 53 S HA 0.154 4.688 4.470 0.106 0.000 0.284 53 S C -0.030 174.230 174.600 -0.567 0.000 1.055 53 S CA -1.470 56.517 58.200 -0.355 0.000 0.849 53 S CB 1.076 64.253 63.200 -0.037 0.000 1.068 53 S HN -0.281 7.593 8.310 -0.726 0.000 0.453 54 V N 1.932 121.738 119.914 -0.179 0.000 2.363 54 V HA -0.468 3.572 4.120 -0.135 0.000 0.254 54 V C 0.578 176.599 176.094 -0.122 0.000 1.074 54 V CA 3.553 65.797 62.300 -0.093 0.000 1.069 54 V CB -0.532 31.350 31.823 0.098 0.000 0.659 54 V HN 0.793 9.115 8.190 0.220 0.000 0.455 55 Q N -0.762 118.981 119.800 -0.094 0.000 2.046 55 Q HA -0.306 4.006 4.340 -0.047 0.000 0.200 55 Q C 2.255 178.190 176.000 -0.108 0.000 0.975 55 Q CA 3.359 59.118 55.803 -0.072 0.000 0.836 55 Q CB -0.239 28.473 28.738 -0.044 0.000 0.896 55 Q HN -0.625 7.584 8.270 -0.070 0.019 0.428 56 K N -0.729 119.572 120.400 -0.165 0.000 2.209 56 K HA -0.268 3.986 4.320 -0.110 0.000 0.204 56 K C 2.645 179.138 176.600 -0.178 0.000 1.048 56 K CA 2.442 58.630 56.287 -0.165 0.000 0.940 56 K CB -0.488 31.888 32.500 -0.206 0.000 0.729 56 K HN -0.286 7.766 8.250 -0.191 0.084 0.451 57 L N -0.855 120.227 121.223 -0.235 0.000 1.988 57 L HA -0.358 3.886 4.340 -0.159 0.000 0.207 57 L C 1.772 178.597 176.870 -0.076 0.000 1.071 57 L CA 3.629 58.368 54.840 -0.168 0.000 0.744 57 L CB -0.645 41.302 42.059 -0.187 0.000 0.893 57 L HN 0.134 8.041 8.230 -0.298 0.144 0.433 58 T N -0.316 114.202 114.554 -0.059 0.000 2.929 58 T HA -0.247 4.103 4.350 -0.000 0.000 0.271 58 T C 2.196 176.885 174.700 -0.019 0.000 1.085 58 T CA 3.555 65.643 62.100 -0.020 0.000 1.125 58 T CB -0.625 68.235 68.868 -0.014 0.000 0.874 58 T HN -0.355 7.838 8.240 -0.077 0.000 0.494 59 K N 1.528 121.904 120.400 -0.041 0.000 2.243 59 K HA -0.129 4.175 4.320 -0.027 0.000 0.201 59 K C 1.595 178.175 176.600 -0.034 0.000 1.051 59 K CA 2.136 58.401 56.287 -0.037 0.000 0.970 59 K CB -0.252 32.218 32.500 -0.049 0.000 0.755 59 K HN -0.158 7.908 8.250 -0.063 0.146 0.465 60 A N -1.179 121.619 122.820 -0.037 0.000 1.897 60 A HA -0.248 4.055 4.320 -0.029 0.000 0.215 60 A C 1.570 179.158 177.584 0.007 0.000 1.181 60 A CA 3.382 55.405 52.037 -0.023 0.000 0.620 60 A CB -0.763 18.219 19.000 -0.030 0.000 0.821 60 A HN -0.137 7.836 8.150 -0.051 0.146 0.443 61 T N -0.549 114.025 114.554 0.034 0.000 2.896 61 T HA -0.278 4.164 4.350 0.154 0.000 0.263 61 T C 1.468 176.208 174.700 0.066 0.000 1.050 61 T CA 3.449 65.614 62.100 0.108 0.000 1.140 61 T CB -0.197 68.747 68.868 0.126 0.000 0.877 61 T HN -0.564 7.686 8.240 0.018 0.000 0.457 62 A N -0.194 122.641 122.820 0.025 0.000 2.070 62 A HA -0.225 4.123 4.320 0.005 -0.025 0.220 62 A C 1.504 179.048 177.584 -0.065 0.000 1.159 62 A CA 2.776 54.807 52.037 -0.011 0.000 0.656 62 A CB -0.639 18.356 19.000 -0.009 0.000 0.800 62 A HN -0.280 7.779 8.150 0.020 0.103 0.453 63 D N -3.232 117.132 120.400 -0.060 0.000 2.305 63 D HA -0.130 4.462 4.640 -0.081 0.000 0.206 63 D C 0.699 176.923 176.300 -0.128 0.000 0.974 63 D CA 1.346 55.299 54.000 -0.079 0.000 0.871 63 D CB 0.149 40.919 40.800 -0.050 0.000 0.947 63 D HN -0.367 7.811 8.370 -0.034 0.171 0.516 64 A N -2.481 120.253 122.820 -0.144 0.000 2.119 64 A HA -0.071 4.162 4.320 -0.145 0.000 0.217 64 A C 0.547 177.737 177.584 -0.657 0.000 1.153 64 A CA 0.607 52.504 52.037 -0.232 0.000 0.692 64 A CB 0.468 19.466 19.000 -0.004 0.000 0.799 64 A HN -0.754 7.179 8.150 -0.080 0.169 0.458 65 G N -3.257 105.132 108.800 -0.684 0.000 2.155 65 G HA2 -0.221 3.500 3.960 -0.399 0.000 0.135 65 G HA3 -0.221 3.224 3.960 -0.858 0.000 0.135 65 G C -1.255 173.098 174.900 -0.912 0.000 1.023 65 G CA -0.337 44.298 45.100 -0.774 0.000 0.688 65 G HN -0.562 7.329 8.290 -0.405 0.156 0.499 66 Y N -1.746 118.553 120.300 -0.001 0.000 2.628 66 Y HA 0.279 4.830 4.550 0.002 0.000 0.354 66 Y C -2.510 173.389 175.900 -0.001 0.000 1.061 66 Y CA -3.824 54.277 58.100 0.001 0.000 1.251 66 Y CB 0.338 38.802 38.460 0.005 0.000 1.098 66 Y HN -0.261 7.841 8.280 -0.296 0.000 0.626 67 P HA -0.057 4.382 4.420 0.031 0.000 0.252 67 P C -1.000 176.339 177.300 0.066 0.000 1.183 67 P CA 0.217 63.349 63.100 0.053 0.000 0.973 67 P CB -0.294 31.425 31.700 0.032 0.000 0.990 68 S N 3.247 118.984 115.700 0.062 0.000 2.667 68 S HA 0.284 4.856 4.470 0.051 -0.071 0.292 68 S C -1.208 173.411 174.600 0.031 0.000 1.108 68 S CA -1.366 56.865 58.200 0.051 0.000 0.992 68 S CB 2.939 66.175 63.200 0.060 0.000 1.269 68 S HN -0.319 8.026 8.310 0.058 0.000 0.528 69 S N -2.203 113.512 115.700 0.026 0.000 2.819 69 S HA 0.299 4.777 4.470 0.014 0.000 0.299 69 S C -2.388 172.223 174.600 0.019 0.000 1.192 69 S CA -0.682 57.529 58.200 0.019 0.000 0.847 69 S CB 1.629 64.840 63.200 0.018 0.000 1.224 69 S HN 0.144 8.364 8.310 0.029 0.108 0.537 70 V N 0.429 120.354 119.914 0.018 0.000 3.007 70 V HA 0.457 4.748 4.120 0.026 -0.155 0.311 70 V C -1.925 174.185 176.094 0.026 0.000 1.120 70 V CA -2.057 60.257 62.300 0.023 0.000 0.980 70 V CB 3.563 35.399 31.823 0.021 0.000 1.033 70 V HN 0.130 8.330 8.190 0.017 0.000 0.429 71 K N 5.367 125.785 120.400 0.031 0.000 3.333 71 K HA 0.317 4.653 4.320 0.027 0.000 0.173 71 K C -0.782 175.838 176.600 0.033 0.000 1.138 71 K CA -0.619 55.686 56.287 0.029 0.000 0.771 71 K CB -0.311 32.203 32.500 0.024 0.000 0.982 71 K HN 0.412 8.684 8.250 0.036 0.000 0.572 72 Q N 0.000 119.825 119.800 0.042 0.000 2.315 72 Q HA 0.000 4.435 4.340 0.050 -0.065 0.214 72 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 72 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 72 Q HN 0.000 8.298 8.270 0.046 0.000 0.481