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 1k8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGQVVQFKLS DIGEGIREVT VKEWYVKEGD TVSQFDSICE VQSDKASVTI DATA SEQUENCE TSRYDGVIKK LYYNLDDIAY VGKPLVDIET EALKDLE 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 G N -0.183 108.615 108.800 -0.002 0.000 2.168 2 G HA2 -0.292 3.669 3.960 0.002 0.000 0.197 2 G HA3 -0.292 3.669 3.960 0.001 0.000 0.197 2 G C -1.442 173.460 174.900 0.003 0.000 0.997 2 G CA -0.157 44.943 45.100 0.001 0.000 0.658 2 G HN 0.478 8.766 8.290 -0.003 0.000 0.513 3 Q N -0.612 119.190 119.800 0.003 0.000 2.345 3 Q HA 0.352 4.697 4.340 0.008 0.000 0.268 3 Q C -1.378 174.628 176.000 0.010 0.000 1.054 3 Q CA -1.159 54.648 55.803 0.007 0.000 0.835 3 Q CB 2.810 31.551 28.738 0.005 0.000 1.339 3 Q HN -0.226 7.992 8.270 0.000 0.052 0.447 4 V N -4.461 115.464 119.914 0.018 0.000 2.823 4 V HA 0.356 4.528 4.120 0.024 -0.038 0.312 4 V C -1.330 174.786 176.094 0.037 0.000 1.072 4 V CA -2.586 59.730 62.300 0.027 0.000 0.937 4 V CB 2.363 34.206 31.823 0.033 0.000 1.013 4 V HN 0.039 8.240 8.190 0.018 0.000 0.430 5 V N -0.723 119.219 119.914 0.048 0.000 2.407 5 V HA 0.447 4.599 4.120 0.053 0.000 0.278 5 V C -1.002 175.147 176.094 0.092 0.000 1.037 5 V CA -1.491 60.846 62.300 0.062 0.000 0.900 5 V CB 1.440 33.300 31.823 0.063 0.000 0.983 5 V HN 0.997 9.125 8.190 0.046 0.090 0.459 6 Q N 5.688 125.545 119.800 0.095 0.000 2.245 6 Q HA 0.655 5.261 4.340 0.150 -0.175 0.256 6 Q C -0.784 175.321 176.000 0.175 0.000 0.942 6 Q CA -0.923 54.956 55.803 0.126 0.000 0.896 6 Q CB 2.611 31.397 28.738 0.080 0.000 1.272 6 Q HN 0.277 8.591 8.270 0.074 0.000 0.442 7 F N 5.123 125.118 119.950 0.075 0.000 2.420 7 F HA 0.266 4.825 4.527 0.055 0.000 0.342 7 F C -2.454 173.396 175.800 0.083 0.000 1.113 7 F CA -1.561 56.483 58.000 0.073 0.000 1.059 7 F CB 2.863 41.913 39.000 0.082 0.000 1.128 7 F HN 0.768 9.264 8.300 0.327 0.000 0.475 8 K N 7.556 127.489 120.400 -0.778 0.000 2.316 8 K HA 0.131 4.171 4.320 -0.466 0.000 0.251 8 K C -1.897 174.169 176.600 -0.890 0.000 0.934 8 K CA -2.237 53.667 56.287 -0.639 0.000 0.802 8 K CB 2.910 35.253 32.500 -0.263 0.000 1.171 8 K HN 0.123 8.005 8.250 -0.613 0.000 0.426 9 L N 3.909 124.796 121.223 -0.559 0.000 2.700 9 L HA -0.038 4.089 4.340 -0.356 0.000 0.276 9 L C -2.100 174.639 176.870 -0.218 0.000 1.200 9 L CA 1.316 55.950 54.840 -0.344 0.000 0.951 9 L CB 0.010 41.947 42.059 -0.204 0.000 1.226 9 L HN 0.626 8.625 8.230 -0.385 0.000 0.489 10 S N 7.063 122.685 115.700 -0.131 0.000 2.707 10 S HA 0.238 4.671 4.470 -0.061 0.000 0.303 10 S C -1.509 173.088 174.600 -0.005 0.000 1.132 10 S CA -0.150 58.020 58.200 -0.051 0.000 1.046 10 S CB 1.188 64.374 63.200 -0.024 0.000 1.004 10 S HN 0.151 8.409 8.310 -0.087 0.000 0.483 11 D N 3.351 123.748 120.400 -0.005 0.000 2.404 11 D HA -0.049 4.595 4.640 0.007 0.000 0.754 11 D C -1.666 174.632 176.300 -0.004 0.000 0.396 11 D CA 1.065 55.066 54.000 0.002 0.000 1.253 11 D CB 0.634 41.439 40.800 0.008 0.000 1.156 11 D HN 0.148 8.509 8.370 -0.014 0.000 0.335 12 I N -4.043 116.521 120.570 -0.010 0.000 3.100 12 I HA 0.390 4.556 4.170 -0.007 0.000 0.312 12 I C -0.279 175.831 176.117 -0.011 0.000 1.063 12 I CA -2.088 59.206 61.300 -0.009 0.000 1.031 12 I CB 1.183 39.178 38.000 -0.008 0.000 1.243 12 I HN -0.623 7.578 8.210 -0.015 0.000 0.483 13 G N -1.425 107.369 108.800 -0.010 0.000 2.477 13 G HA2 0.116 4.069 3.960 -0.011 0.000 0.304 13 G HA3 0.116 4.070 3.960 -0.010 0.000 0.304 13 G C -0.227 174.664 174.900 -0.014 0.000 1.175 13 G CA -1.457 43.636 45.100 -0.011 0.000 0.907 13 G HN 0.044 8.329 8.290 -0.009 0.000 0.509 14 E N 1.249 121.439 120.200 -0.016 0.000 2.614 14 E HA -0.262 4.075 4.350 -0.023 0.000 0.321 14 E C 0.164 176.749 176.600 -0.026 0.000 1.354 14 E CA 0.872 57.259 56.400 -0.021 0.000 1.469 14 E CB -1.597 28.091 29.700 -0.020 0.000 1.197 14 E HN 0.412 8.763 8.360 -0.014 0.000 0.497 15 G N -0.362 108.421 108.800 -0.028 0.000 4.080 15 G HA2 -0.090 3.848 3.960 -0.036 0.000 0.219 15 G HA3 -0.090 3.856 3.960 -0.023 0.000 0.219 15 G C -0.673 174.214 174.900 -0.022 0.000 0.843 15 G CA -0.337 44.747 45.100 -0.028 0.000 0.856 15 G HN -0.101 8.112 8.290 -0.026 0.062 0.616 16 I N -2.438 118.121 120.570 -0.017 0.000 4.019 16 I HA 0.356 4.520 4.170 -0.011 0.000 0.257 16 I C -1.162 174.950 176.117 -0.010 0.000 1.421 16 I CA -1.295 59.998 61.300 -0.012 0.000 0.967 16 I CB 0.953 38.948 38.000 -0.008 0.000 1.591 16 I HN -0.777 7.422 8.210 -0.017 0.000 0.671 17 R N 1.166 121.663 120.500 -0.005 0.000 2.679 17 R HA -0.058 4.283 4.340 0.002 0.000 0.268 17 R C -0.706 175.596 176.300 0.003 0.000 1.044 17 R CA 0.550 56.651 56.100 0.001 0.000 1.105 17 R CB 0.684 30.985 30.300 0.002 0.000 0.989 17 R HN 0.118 8.385 8.270 -0.005 0.000 0.447 18 E N 0.048 120.256 120.200 0.012 0.000 2.267 18 E HA 0.028 4.383 4.350 0.009 0.000 0.258 18 E C -1.225 175.373 176.600 -0.003 0.000 1.074 18 E CA -0.688 55.719 56.400 0.013 0.000 0.915 18 E CB 1.678 31.407 29.700 0.048 0.000 1.186 18 E HN 0.014 8.383 8.360 0.016 0.000 0.439 19 V N -0.420 119.481 119.914 -0.022 0.000 2.769 19 V HA 0.389 4.504 4.120 -0.008 0.000 0.312 19 V C -1.735 174.343 176.094 -0.028 0.000 1.061 19 V CA -2.477 59.811 62.300 -0.019 0.000 0.931 19 V CB 3.127 34.940 31.823 -0.017 0.000 1.010 19 V HN -0.148 8.018 8.190 -0.039 0.000 0.433 20 T N 6.838 121.390 114.554 -0.004 0.000 2.934 20 T HA 0.491 5.050 4.350 0.022 -0.196 0.283 20 T C -0.930 173.780 174.700 0.018 0.000 1.005 20 T CA -0.952 61.160 62.100 0.021 0.000 1.041 20 T CB 1.715 70.607 68.868 0.041 0.000 1.042 20 T HN 0.178 8.418 8.240 0.001 0.000 0.505 21 V N 1.348 121.297 119.914 0.059 0.000 2.508 21 V HA -0.190 3.962 4.120 -0.109 -0.098 0.281 21 V C -0.155 175.926 176.094 -0.023 0.000 1.041 21 V CA -0.304 61.978 62.300 -0.031 0.000 1.016 21 V CB -0.734 31.076 31.823 -0.021 0.000 0.984 21 V HN -0.172 8.097 8.190 0.130 0.000 0.478 22 K N 7.420 127.770 120.400 -0.084 0.000 2.276 22 K HA 0.036 4.358 4.320 0.002 0.000 0.198 22 K C -0.139 176.438 176.600 -0.039 0.000 1.052 22 K CA 0.761 57.026 56.287 -0.037 0.000 0.984 22 K CB 1.868 34.346 32.500 -0.036 0.000 0.836 22 K HN 0.985 9.034 8.250 -0.137 0.119 0.490 23 E N -0.954 119.171 120.200 -0.125 0.000 2.275 23 E HA 0.199 4.557 4.350 0.012 0.000 0.270 23 E C -2.479 174.018 176.600 -0.171 0.000 0.882 23 E CA -0.875 55.485 56.400 -0.066 0.000 0.758 23 E CB 3.378 33.074 29.700 -0.007 0.000 1.195 23 E HN -0.403 7.821 8.360 -0.227 0.000 0.419 24 W N 3.761 125.069 121.300 0.014 0.000 2.554 24 W HA 0.328 5.160 4.660 0.054 -0.140 0.324 24 W C -0.377 176.111 176.519 -0.051 0.000 1.018 24 W CA -1.043 56.308 57.345 0.011 0.000 1.243 24 W CB 2.133 31.591 29.460 -0.005 0.000 1.345 24 W HN 0.396 8.665 8.180 0.149 0.000 0.441 25 Y N 4.602 125.096 120.300 0.323 0.000 2.716 25 Y HA 0.162 4.810 4.550 0.162 0.000 0.260 25 Y C -1.662 174.351 175.900 0.187 0.000 1.141 25 Y CA -0.307 57.907 58.100 0.189 0.000 1.168 25 Y CB 1.336 39.856 38.460 0.100 0.000 1.189 25 Y HN -0.021 8.560 8.280 0.503 0.000 0.549 26 V N -7.632 112.487 119.914 0.342 0.000 3.216 26 V HA 0.367 4.585 4.120 0.164 0.000 0.302 26 V C -2.435 173.699 176.094 0.067 0.000 1.286 26 V CA -2.187 60.241 62.300 0.214 0.000 1.048 26 V CB 3.022 34.996 31.823 0.252 0.000 1.081 26 V HN -0.559 7.840 8.190 0.452 0.062 0.442 27 K N -0.216 120.190 120.400 0.010 0.000 2.509 27 K HA 0.289 4.507 4.320 -0.170 0.000 0.266 27 K C -1.037 175.533 176.600 -0.051 0.000 0.987 27 K CA -1.917 54.325 56.287 -0.076 0.000 0.868 27 K CB 3.346 35.805 32.500 -0.068 0.000 1.421 27 K HN -0.041 8.236 8.250 0.045 0.000 0.444 28 E N 0.687 120.839 120.200 -0.079 0.000 2.502 28 E HA -0.306 3.998 4.350 -0.030 0.028 0.261 28 E C 0.467 177.054 176.600 -0.021 0.000 0.974 28 E CA 2.106 58.479 56.400 -0.046 0.000 0.936 28 E CB -0.538 29.127 29.700 -0.058 0.000 0.926 28 E HN 0.479 8.767 8.360 -0.121 0.000 0.459 29 G N 3.996 112.794 108.800 -0.004 0.000 2.189 29 G HA2 -0.472 3.485 3.960 0.007 0.000 0.267 29 G HA3 -0.472 3.486 3.960 -0.003 0.000 0.267 29 G C -0.820 174.086 174.900 0.010 0.000 0.975 29 G CA 0.206 45.307 45.100 0.003 0.000 0.644 29 G HN 0.159 8.310 8.290 0.002 0.141 0.537 30 D N 0.910 121.320 120.400 0.016 0.000 2.229 30 D HA 0.270 4.924 4.640 0.022 0.000 0.249 30 D C -0.965 175.360 176.300 0.042 0.000 1.027 30 D CA -0.747 53.269 54.000 0.027 0.000 0.923 30 D CB 2.271 43.090 40.800 0.031 0.000 1.174 30 D HN -0.111 8.188 8.370 0.012 0.078 0.443 31 T N 2.114 116.694 114.554 0.044 0.000 2.907 31 T HA 0.600 5.117 4.350 0.050 -0.137 0.284 31 T C -0.065 174.673 174.700 0.063 0.000 1.004 31 T CA -0.798 61.331 62.100 0.049 0.000 1.063 31 T CB 1.486 70.377 68.868 0.040 0.000 0.992 31 T HN 0.084 8.348 8.240 0.039 0.000 0.483 32 V N -1.407 118.548 119.914 0.067 0.000 2.975 32 V HA 0.228 4.396 4.120 0.080 0.000 0.318 32 V C -1.293 174.840 176.094 0.065 0.000 1.077 32 V CA -1.793 60.551 62.300 0.073 0.000 1.000 32 V CB 1.652 33.521 31.823 0.076 0.000 1.066 32 V HN 1.067 9.165 8.190 0.064 0.130 0.452 33 S N 1.113 116.848 115.700 0.058 0.000 2.667 33 S HA 0.126 4.635 4.470 0.065 0.000 0.292 33 S C -0.819 173.811 174.600 0.050 0.000 1.126 33 S CA -1.257 56.976 58.200 0.054 0.000 0.881 33 S CB 2.559 65.780 63.200 0.034 0.000 1.132 33 S HN -0.295 8.049 8.310 0.056 0.000 0.492 34 Q N 0.638 120.463 119.800 0.043 0.000 2.234 34 Q HA -0.197 4.218 4.340 -0.010 -0.081 0.206 34 Q C 1.947 177.965 176.000 0.030 0.000 0.980 34 Q CA 3.172 58.981 55.803 0.011 0.000 0.869 34 Q CB 0.250 28.970 28.738 -0.031 0.000 0.912 34 Q HN 0.584 8.879 8.270 0.041 0.000 0.436 35 F N -2.611 117.301 119.950 -0.064 0.000 2.714 35 F HA 0.067 4.538 4.527 -0.093 0.000 0.294 35 F C -0.962 174.763 175.800 -0.125 0.000 1.120 35 F CA 0.816 58.762 58.000 -0.089 0.000 1.398 35 F CB 0.672 39.625 39.000 -0.079 0.000 1.120 35 F HN -0.368 8.006 8.300 0.175 0.031 0.589 36 D N 0.212 120.639 120.400 0.046 0.000 2.456 36 D HA 0.184 4.740 4.640 -0.141 0.000 0.219 36 D C -0.963 175.325 176.300 -0.020 0.000 1.126 36 D CA -0.888 53.096 54.000 -0.027 0.000 0.890 36 D CB -0.697 40.125 40.800 0.036 0.000 1.025 36 D HN -0.179 8.108 8.370 0.070 0.125 0.511 37 S N 3.212 118.864 115.700 -0.080 0.000 2.584 37 S HA -0.114 4.316 4.470 -0.066 0.000 0.270 37 S C -0.258 174.352 174.600 0.017 0.000 1.346 37 S CA 0.497 58.660 58.200 -0.060 0.000 1.018 37 S CB 0.872 64.008 63.200 -0.107 0.000 0.899 37 S HN -0.319 7.887 8.310 -0.172 0.000 0.542 38 I N -1.515 119.030 120.570 -0.042 0.000 2.490 38 I HA -0.009 4.273 4.170 0.188 0.000 0.234 38 I C -0.140 175.906 176.117 -0.119 0.000 1.066 38 I CA 2.521 63.844 61.300 0.038 0.000 1.405 38 I CB 0.963 38.957 38.000 -0.010 0.000 1.191 38 I HN -0.341 7.798 8.210 -0.118 0.000 0.433 39 C N -2.843 116.154 119.300 -0.504 0.000 2.802 39 C HA 0.852 4.682 4.460 -1.293 -0.146 0.307 39 C C -2.000 172.622 174.990 -0.613 0.000 1.222 39 C CA -3.548 54.865 59.018 -1.008 0.000 1.580 39 C CB 3.638 30.579 27.740 -1.331 0.000 2.119 39 C HN -0.345 7.596 8.230 -0.482 0.000 0.479 40 E N 0.952 120.821 120.200 -0.551 0.000 2.263 40 E HA 0.406 4.605 4.350 -0.251 0.000 0.268 40 E C -1.804 174.660 176.600 -0.227 0.000 0.884 40 E CA -0.784 55.439 56.400 -0.295 0.000 0.766 40 E CB 3.914 33.498 29.700 -0.193 0.000 1.196 40 E HN 0.230 8.134 8.360 -0.760 0.000 0.416 41 V N 0.453 120.290 119.914 -0.127 0.000 2.769 41 V HA 0.670 4.836 4.120 -0.084 -0.096 0.312 41 V C -1.903 174.166 176.094 -0.042 0.000 1.061 41 V CA -3.226 59.031 62.300 -0.071 0.000 0.931 41 V CB 3.300 35.106 31.823 -0.029 0.000 1.010 41 V HN 0.577 8.704 8.190 -0.105 0.000 0.433 42 Q N 3.820 123.602 119.800 -0.030 0.000 2.292 42 Q HA 0.327 4.656 4.340 -0.019 0.000 0.270 42 Q C -1.537 174.457 176.000 -0.011 0.000 1.024 42 Q CA -1.194 54.597 55.803 -0.019 0.000 0.768 42 Q CB 3.307 32.034 28.738 -0.019 0.000 1.250 42 Q HN 0.054 8.307 8.270 -0.028 0.000 0.447 43 S N 2.375 118.071 115.700 -0.008 0.000 2.568 43 S HA 0.196 4.664 4.470 -0.003 0.000 0.302 43 S C -0.069 174.528 174.600 -0.003 0.000 1.082 43 S CA -1.988 56.209 58.200 -0.004 0.000 1.009 43 S CB 1.837 65.035 63.200 -0.004 0.000 1.069 43 S HN 0.377 8.682 8.310 -0.008 0.000 0.500 44 D N 3.735 124.134 120.400 -0.002 0.000 2.203 44 D HA -0.214 4.425 4.640 -0.001 0.000 0.199 44 D C 0.300 176.598 176.300 -0.002 0.000 0.997 44 D CA 2.590 56.590 54.000 -0.001 0.000 0.863 44 D CB 0.157 40.957 40.800 -0.000 0.000 0.928 44 D HN 0.426 8.795 8.370 -0.001 0.000 0.458 45 K N -1.586 118.812 120.400 -0.002 0.000 1.995 45 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 45 K C -0.960 175.638 176.600 -0.003 0.000 1.041 45 K CA 1.131 57.417 56.287 -0.002 0.000 0.942 45 K CB 1.057 33.556 32.500 -0.002 0.000 0.731 45 K HN -0.181 8.036 8.250 -0.002 0.032 0.439 46 A N -1.501 121.317 122.820 -0.004 0.000 2.587 46 A HA 0.273 4.590 4.320 -0.005 0.000 0.293 46 A C -2.737 174.843 177.584 -0.006 0.000 1.087 46 A CA -0.833 51.201 52.037 -0.005 0.000 0.692 46 A CB 2.624 21.622 19.000 -0.003 0.000 1.291 46 A HN -0.480 7.668 8.150 -0.003 0.000 0.407 47 S N 0.628 116.322 115.700 -0.009 0.000 2.451 47 S HA 0.184 4.645 4.470 -0.014 0.000 0.301 47 S C -0.919 173.671 174.600 -0.016 0.000 1.116 47 S CA -0.654 57.537 58.200 -0.014 0.000 1.093 47 S CB 1.131 64.321 63.200 -0.017 0.000 1.017 47 S HN 0.084 8.389 8.310 -0.009 0.000 0.482 48 V N 5.639 125.542 119.914 -0.018 0.000 2.540 48 V HA 0.310 4.420 4.120 -0.017 0.000 0.302 48 V C -1.329 174.737 176.094 -0.046 0.000 1.035 48 V CA -1.903 60.387 62.300 -0.017 0.000 0.873 48 V CB 1.998 33.829 31.823 0.014 0.000 0.992 48 V HN 0.870 9.048 8.190 -0.020 0.000 0.428 49 T N 1.430 115.946 114.554 -0.063 0.000 2.824 49 T HA 0.215 4.486 4.350 -0.132 0.000 0.282 49 T C -0.954 173.663 174.700 -0.138 0.000 0.993 49 T CA -1.476 60.560 62.100 -0.107 0.000 0.967 49 T CB 1.903 70.716 68.868 -0.091 0.000 0.960 49 T HN 0.176 8.388 8.240 -0.047 0.000 0.441 50 I N 7.633 128.064 120.570 -0.231 0.000 2.306 50 I HA 0.290 4.327 4.170 -0.221 0.000 0.288 50 I C -0.479 175.501 176.117 -0.228 0.000 1.036 50 I CA -1.882 59.236 61.300 -0.303 0.000 1.221 50 I CB -1.385 36.214 38.000 -0.670 0.000 1.385 50 I HN 0.352 8.403 8.210 -0.265 0.000 0.472 51 T N 6.762 121.226 114.554 -0.150 0.000 2.810 51 T HA 0.168 4.448 4.350 -0.115 0.000 0.277 51 T C -0.161 174.491 174.700 -0.080 0.000 0.973 51 T CA -0.661 61.374 62.100 -0.109 0.000 0.949 51 T CB 1.153 69.968 68.868 -0.089 0.000 1.075 51 T HN 0.061 8.224 8.240 -0.128 0.000 0.537 52 S N 0.624 116.297 115.700 -0.045 0.000 2.591 52 S HA 0.080 4.551 4.470 0.002 0.000 0.235 52 S C -0.081 174.537 174.600 0.030 0.000 1.074 52 S CA 1.108 59.309 58.200 0.002 0.000 0.925 52 S CB 1.298 64.513 63.200 0.025 0.000 0.818 52 S HN 0.545 8.823 8.310 -0.053 0.000 0.535 53 R N -5.357 115.136 120.500 -0.012 0.000 3.994 53 R HA -0.357 3.920 4.340 -0.106 0.000 0.403 53 R C -2.099 174.137 176.300 -0.106 0.000 1.126 53 R CA 1.649 57.714 56.100 -0.058 0.000 1.143 53 R CB -2.279 28.009 30.300 -0.021 0.000 1.695 53 R HN 0.102 8.353 8.270 -0.032 0.000 0.555 54 Y N -4.399 115.902 120.300 0.002 0.000 2.851 54 Y HA -0.041 4.514 4.550 0.008 0.000 0.359 54 Y C -2.440 173.467 175.900 0.012 0.000 1.231 54 Y CA -1.997 56.108 58.100 0.008 0.000 1.106 54 Y CB 2.698 41.163 38.460 0.008 0.000 1.409 54 Y HN -0.873 7.374 8.280 0.086 0.084 0.454 55 D N -0.286 120.278 120.400 0.273 0.000 2.274 55 D HA 0.268 5.074 4.640 0.110 -0.100 0.239 55 D C -0.426 175.929 176.300 0.091 0.000 1.104 55 D CA -1.027 53.054 54.000 0.136 0.000 0.840 55 D CB 0.485 41.349 40.800 0.107 0.000 1.100 55 D HN 0.063 8.683 8.370 0.417 0.000 0.477 56 G N -1.605 107.239 108.800 0.073 0.000 2.605 56 G HA2 0.553 4.607 3.960 0.034 0.000 0.296 56 G HA3 0.553 4.573 3.960 0.055 -0.027 0.296 56 G C -2.349 172.580 174.900 0.049 0.000 1.304 56 G CA -1.077 44.054 45.100 0.051 0.000 0.941 56 G HN -0.023 8.211 8.290 0.077 0.102 0.475 57 V N 1.279 121.217 119.914 0.040 0.000 2.370 57 V HA 0.135 4.279 4.120 0.041 0.000 0.279 57 V C -0.805 175.317 176.094 0.047 0.000 1.029 57 V CA -0.280 62.044 62.300 0.039 0.000 0.870 57 V CB 0.774 32.613 31.823 0.027 0.000 0.984 57 V HN -0.319 7.938 8.190 0.033 -0.047 0.451 58 I N 8.130 128.732 120.570 0.053 0.000 2.331 58 I HA 0.237 4.636 4.170 0.069 -0.187 0.292 58 I C -1.200 174.940 176.117 0.039 0.000 0.998 58 I CA -0.554 60.783 61.300 0.061 0.000 1.267 58 I CB 0.766 38.814 38.000 0.081 0.000 1.386 58 I HN 1.120 9.245 8.210 0.051 0.115 0.476 59 K N 6.639 127.061 120.400 0.037 0.000 2.244 59 K HA -0.059 4.321 4.320 0.015 -0.051 0.200 59 K C -0.695 175.911 176.600 0.010 0.000 1.052 59 K CA 0.921 57.220 56.287 0.021 0.000 0.980 59 K CB 1.407 33.920 32.500 0.021 0.000 0.838 59 K HN 0.090 8.369 8.250 0.048 0.000 0.481 60 K N -2.528 117.883 120.400 0.018 0.000 2.523 60 K HA 0.140 4.448 4.320 -0.021 0.000 0.257 60 K C -2.592 174.010 176.600 0.004 0.000 0.932 60 K CA -1.567 54.722 56.287 0.003 0.000 0.812 60 K CB 1.919 34.428 32.500 0.014 0.000 1.326 60 K HN -0.596 7.676 8.250 0.037 0.000 0.433 61 L N 1.270 122.458 121.223 -0.057 0.000 2.406 61 L HA 0.227 4.565 4.340 -0.004 0.000 0.272 61 L C -0.899 175.894 176.870 -0.128 0.000 0.980 61 L CA -0.257 54.515 54.840 -0.115 0.000 0.831 61 L CB 2.560 44.408 42.059 -0.352 0.000 1.253 61 L HN 0.200 8.383 8.230 -0.078 0.000 0.406 62 Y N 5.984 126.159 120.300 -0.209 0.000 2.396 62 Y HA -0.008 4.396 4.550 -0.245 0.000 0.292 62 Y C -0.530 175.184 175.900 -0.310 0.000 1.128 62 Y CA 1.029 58.941 58.100 -0.313 0.000 1.194 62 Y CB 2.825 41.006 38.460 -0.465 0.000 1.124 62 Y HN 0.082 8.392 8.280 0.050 0.000 0.543 63 Y N -2.404 117.994 120.300 0.164 0.000 2.308 63 Y HA 0.130 4.926 4.550 0.122 -0.173 0.329 63 Y C -0.651 175.346 175.900 0.163 0.000 1.111 63 Y CA -0.007 58.212 58.100 0.197 0.000 1.179 63 Y CB 0.779 39.434 38.460 0.325 0.000 1.201 63 Y HN -0.335 8.005 8.280 0.101 0.000 0.483 64 N N 0.538 119.409 118.700 0.285 0.000 2.906 64 N HA 0.079 4.659 4.740 -0.268 0.000 0.327 64 N C -0.654 175.180 175.510 0.540 0.000 1.344 64 N CA -1.809 51.357 53.050 0.193 0.000 0.823 64 N CB 2.300 40.764 38.487 -0.039 0.000 1.351 64 N HN -0.263 8.449 8.380 0.277 -0.166 0.604 65 L N -3.090 118.437 121.223 0.507 0.000 2.261 65 L HA -0.239 4.385 4.340 0.342 -0.079 0.216 65 L C 0.731 177.714 176.870 0.188 0.000 1.114 65 L CA 2.919 57.964 54.840 0.342 0.000 0.777 65 L CB 0.031 42.235 42.059 0.241 0.000 0.910 65 L HN 0.203 8.677 8.230 0.407 0.000 0.440 66 D N -5.637 114.860 120.400 0.160 0.000 2.380 66 D HA 0.014 4.707 4.640 0.090 0.000 0.212 66 D C -0.299 176.070 176.300 0.116 0.000 1.021 66 D CA 0.663 54.727 54.000 0.106 0.000 0.884 66 D CB 0.539 41.382 40.800 0.071 0.000 1.001 66 D HN -0.419 8.001 8.370 0.168 0.050 0.506 67 D N -0.735 119.764 120.400 0.165 0.000 2.339 67 D HA 0.022 4.751 4.640 0.148 0.000 0.245 67 D C -0.895 175.489 176.300 0.140 0.000 1.115 67 D CA 0.434 54.549 54.000 0.192 0.000 0.917 67 D CB 0.943 41.931 40.800 0.314 0.000 1.192 67 D HN -0.864 7.523 8.370 0.194 0.100 0.428 68 I N -1.147 119.461 120.570 0.063 0.000 2.460 68 I HA 0.393 4.628 4.170 -0.052 -0.095 0.298 68 I C -0.518 175.389 176.117 -0.351 0.000 0.989 68 I CA -2.721 58.540 61.300 -0.066 0.000 1.173 68 I CB 1.133 39.127 38.000 -0.010 0.000 1.338 68 I HN -0.003 8.271 8.210 0.108 0.000 0.456 69 A N 6.683 129.239 122.820 -0.440 0.000 2.320 69 A HA 0.476 4.023 4.320 -1.288 0.000 0.334 69 A C -2.331 175.052 177.584 -0.336 0.000 1.147 69 A CA -1.675 49.930 52.037 -0.720 0.000 0.820 69 A CB 3.269 21.924 19.000 -0.575 0.000 1.218 69 A HN 0.987 8.888 8.150 -0.243 0.103 0.482 70 Y N -1.402 118.778 120.300 -0.200 0.000 2.468 70 Y HA 0.219 4.715 4.550 -0.090 0.000 0.342 70 Y C -0.774 175.073 175.900 -0.087 0.000 1.021 70 Y CA -2.324 55.717 58.100 -0.099 0.000 1.079 70 Y CB 1.813 40.243 38.460 -0.049 0.000 1.226 70 Y HN 0.009 7.920 8.280 -0.615 0.000 0.460 71 V N 0.588 120.525 119.914 0.038 0.000 2.614 71 V HA -0.097 4.175 4.120 -0.055 -0.185 0.291 71 V C 1.394 177.488 176.094 0.001 0.000 1.049 71 V CA 1.270 63.561 62.300 -0.015 0.000 1.038 71 V CB 0.532 32.341 31.823 -0.023 0.000 0.980 71 V HN 0.362 8.579 8.190 0.045 0.000 0.481 72 G N 4.812 113.601 108.800 -0.019 0.000 2.205 72 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.180 72 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.180 72 G C -1.175 173.722 174.900 -0.005 0.000 1.004 72 G CA -0.379 44.715 45.100 -0.009 0.000 0.670 72 G HN 0.267 8.529 8.290 -0.045 0.000 0.496 73 K N 0.744 121.139 120.400 -0.008 0.000 2.550 73 K HA 0.447 4.762 4.320 -0.008 0.000 0.252 73 K C -3.014 173.573 176.600 -0.022 0.000 0.943 73 K CA -2.662 53.623 56.287 -0.003 0.000 0.806 73 K CB 2.883 35.400 32.500 0.028 0.000 1.289 73 K HN -0.572 7.666 8.250 -0.020 0.000 0.435 74 P HA -0.138 4.335 4.420 -0.076 -0.098 0.269 74 P C -0.951 176.369 177.300 0.035 0.000 1.217 74 P CA 0.314 63.401 63.100 -0.021 0.000 0.783 74 P CB 0.481 32.183 31.700 0.004 0.000 0.898 75 L N -2.523 118.751 121.223 0.085 0.000 2.730 75 L HA 0.470 4.908 4.340 0.163 0.000 0.236 75 L C -1.156 175.839 176.870 0.208 0.000 1.061 75 L CA 0.471 55.436 54.840 0.208 0.000 0.898 75 L CB 2.301 44.603 42.059 0.405 0.000 1.270 75 L HN 0.796 8.948 8.230 0.049 0.108 0.500 76 V N -1.271 118.790 119.914 0.245 0.000 2.925 76 V HA 0.445 4.777 4.120 0.162 -0.115 0.311 76 V C -2.560 173.643 176.094 0.182 0.000 1.104 76 V CA -2.209 60.228 62.300 0.229 0.000 0.954 76 V CB 3.811 35.837 31.823 0.338 0.000 1.022 76 V HN -0.727 7.613 8.190 0.250 0.000 0.427 77 D N 7.344 127.820 120.400 0.126 0.000 2.308 77 D HA 0.327 5.031 4.640 0.107 0.000 0.242 77 D C -1.405 174.951 176.300 0.094 0.000 1.059 77 D CA -0.929 53.130 54.000 0.098 0.000 0.830 77 D CB 1.271 42.109 40.800 0.062 0.000 1.161 77 D HN -0.175 8.260 8.370 0.109 0.000 0.494 78 I N 1.523 122.149 120.570 0.094 0.000 2.769 78 I HA 0.690 5.147 4.170 0.071 -0.244 0.298 78 I C -1.312 174.839 176.117 0.058 0.000 1.128 78 I CA -2.059 59.289 61.300 0.079 0.000 1.031 78 I CB 4.815 42.871 38.000 0.095 0.000 1.235 78 I HN 0.920 9.068 8.210 0.099 0.121 0.423 79 E N 5.055 125.280 120.200 0.042 0.000 2.081 79 E HA 0.250 4.613 4.350 0.022 0.000 0.281 79 E C -1.474 175.134 176.600 0.014 0.000 0.986 79 E CA -0.703 55.711 56.400 0.023 0.000 0.796 79 E CB 1.174 30.882 29.700 0.014 0.000 1.085 79 E HN 0.106 8.444 8.360 0.044 0.048 0.398 80 T N 0.676 115.232 114.554 0.003 0.000 2.883 80 T HA 0.323 4.651 4.350 -0.036 0.000 0.301 80 T C -0.926 173.734 174.700 -0.066 0.000 1.158 80 T CA -1.742 60.347 62.100 -0.020 0.000 1.007 80 T CB 2.293 71.178 68.868 0.029 0.000 1.186 80 T HN -0.056 8.188 8.240 0.008 0.000 0.499 81 E N 1.145 121.243 120.200 -0.169 0.000 2.437 81 E HA -0.159 4.097 4.350 -0.157 0.000 0.263 81 E C -0.035 176.519 176.600 -0.076 0.000 1.030 81 E CA 0.263 56.547 56.400 -0.192 0.000 0.934 81 E CB 0.736 30.185 29.700 -0.418 0.000 0.943 81 E HN 0.208 8.419 8.360 -0.249 0.000 0.444 82 A N 3.297 126.086 122.820 -0.051 0.000 2.558 82 A HA -0.222 4.095 4.320 -0.005 0.000 0.262 82 A C -1.265 176.325 177.584 0.011 0.000 1.049 82 A CA 1.177 53.206 52.037 -0.012 0.000 0.804 82 A CB 0.130 19.124 19.000 -0.010 0.000 0.957 82 A HN 0.238 8.349 8.150 -0.065 0.000 0.520 83 L N 2.008 123.246 121.223 0.025 0.000 2.346 83 L HA 0.127 4.495 4.340 0.047 0.000 0.276 83 L C 0.643 177.535 176.870 0.038 0.000 1.006 83 L CA -0.800 54.065 54.840 0.042 0.000 0.817 83 L CB 3.295 45.389 42.059 0.057 0.000 1.272 83 L HN -0.016 8.228 8.230 0.023 0.000 0.421 84 K N 3.039 123.461 120.400 0.037 0.000 2.211 84 K HA -0.346 4.134 4.320 0.027 -0.144 0.204 84 K C 0.735 177.356 176.600 0.035 0.000 1.047 84 K CA 2.653 58.959 56.287 0.031 0.000 0.935 84 K CB -0.222 32.294 32.500 0.028 0.000 0.728 84 K HN 0.376 8.649 8.250 0.039 0.000 0.452 85 D N -1.555 118.871 120.400 0.044 0.000 2.133 85 D HA -0.246 4.424 4.640 0.049 0.000 0.192 85 D C 0.683 177.016 176.300 0.054 0.000 1.001 85 D CA 2.485 56.517 54.000 0.054 0.000 0.844 85 D CB -0.248 40.594 40.800 0.069 0.000 0.944 85 D HN -0.207 8.148 8.370 0.046 0.043 0.447 86 L N -3.555 117.700 121.223 0.053 0.000 2.672 86 L HA 0.037 4.405 4.340 0.046 0.000 0.236 86 L C -0.925 175.967 176.870 0.036 0.000 1.092 86 L CA 0.600 55.469 54.840 0.048 0.000 0.887 86 L CB 1.760 43.853 42.059 0.056 0.000 1.168 86 L HN -0.674 7.574 8.230 0.053 0.014 0.502 87 E N 0.000 120.220 120.200 0.033 0.000 2.725 87 E HA 0.000 4.364 4.350 0.023 0.000 0.291 87 E CA 0.000 56.416 56.400 0.026 0.000 0.976 87 E CB 0.000 29.714 29.700 0.024 0.000 0.812 87 E HN 0.000 8.320 8.360 0.037 0.062 0.440