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 2ain_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEPEIITVT LKKQNGMGLS IVAAKGAGQD KLGIYVKSVV KGGAADVDGR DATA SEQUENCE LAAGDQLLSV DGRSLVGLSQ ERAAELMTRT SSVVTLEVAK QGA 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 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 3.063 123.468 120.400 0.009 0.000 3.360 2 K HA 0.077 4.401 4.320 0.007 0.000 0.179 2 K C -1.466 175.139 176.600 0.008 0.000 1.034 2 K CA 0.330 56.621 56.287 0.007 0.000 0.938 2 K CB 0.839 33.342 32.500 0.006 0.000 0.696 2 K HN 0.432 8.689 8.250 0.011 0.000 0.437 3 E N 1.027 121.233 120.200 0.010 0.000 5.642 3 E HA -0.070 4.287 4.350 0.011 0.000 0.186 3 E C -2.224 174.382 176.600 0.011 0.000 1.588 3 E CA -0.056 56.350 56.400 0.010 0.000 1.263 3 E CB -0.611 29.094 29.700 0.007 0.000 1.005 3 E HN -0.079 8.287 8.360 0.011 0.000 0.322 4 P HA -0.033 4.397 4.420 0.016 0.000 0.288 4 P C -1.013 176.294 177.300 0.013 0.000 1.291 4 P CA -0.257 62.852 63.100 0.016 0.000 0.766 4 P CB 1.159 32.873 31.700 0.024 0.000 1.242 5 E N -0.414 119.794 120.200 0.013 0.000 2.256 5 E HA 0.259 4.613 4.350 0.008 0.000 0.243 5 E C -0.969 175.636 176.600 0.009 0.000 0.925 5 E CA -1.231 55.175 56.400 0.010 0.000 0.748 5 E CB 0.613 30.318 29.700 0.009 0.000 1.206 5 E HN -0.131 8.239 8.360 0.016 0.000 0.428 6 I N 6.018 126.591 120.570 0.006 0.000 2.365 6 I HA 0.260 4.623 4.170 0.004 -0.190 0.291 6 I C 0.202 176.320 176.117 0.001 0.000 1.004 6 I CA 0.043 61.345 61.300 0.003 0.000 1.311 6 I CB 1.102 39.102 38.000 -0.000 0.000 1.401 6 I HN 0.332 8.545 8.210 0.006 0.000 0.491 7 I N 1.512 122.082 120.570 -0.000 0.000 2.827 7 I HA 0.547 4.716 4.170 -0.001 0.000 0.298 7 I C -2.180 173.935 176.117 -0.003 0.000 1.235 7 I CA -1.234 60.066 61.300 -0.001 0.000 1.021 7 I CB 4.122 42.123 38.000 0.001 0.000 1.259 7 I HN 0.713 8.923 8.210 -0.000 0.000 0.427 8 T N 5.595 120.146 114.554 -0.004 0.000 2.770 8 T HA 0.605 5.098 4.350 -0.006 -0.146 0.283 8 T C -0.175 174.523 174.700 -0.004 0.000 0.988 8 T CA -1.334 60.763 62.100 -0.005 0.000 0.957 8 T CB 0.942 69.806 68.868 -0.006 0.000 0.930 8 T HN -0.099 8.139 8.240 -0.003 0.000 0.443 9 V N 4.431 124.343 119.914 -0.003 0.000 2.472 9 V HA 0.410 4.529 4.120 -0.002 0.000 0.290 9 V C -0.860 175.232 176.094 -0.003 0.000 1.037 9 V CA -2.545 59.754 62.300 -0.002 0.000 0.908 9 V CB 0.849 32.671 31.823 -0.001 0.000 0.985 9 V HN 0.445 8.633 8.190 -0.004 0.000 0.454 10 T N 8.273 122.825 114.554 -0.002 0.000 2.910 10 T HA 0.555 5.144 4.350 -0.003 -0.241 0.323 10 T C -0.475 174.224 174.700 -0.002 0.000 1.091 10 T CA -0.162 61.936 62.100 -0.002 0.000 0.960 10 T CB -0.354 68.513 68.868 -0.002 0.000 1.024 10 T HN 0.212 8.451 8.240 -0.002 0.000 0.509 11 L N 5.360 126.582 121.223 -0.002 0.000 2.301 11 L HA 0.486 4.825 4.340 -0.001 0.000 0.264 11 L C -1.724 175.145 176.870 -0.002 0.000 1.016 11 L CA -1.670 53.169 54.840 -0.001 0.000 0.821 11 L CB 3.834 45.892 42.059 -0.001 0.000 1.346 11 L HN -0.014 8.215 8.230 -0.003 0.000 0.429 12 K N -0.248 120.152 120.400 -0.001 0.000 2.164 12 K HA 0.679 5.210 4.320 -0.002 -0.212 0.258 12 K C -0.205 176.395 176.600 -0.001 0.000 0.951 12 K CA -1.371 54.915 56.287 -0.001 0.000 0.844 12 K CB 2.132 34.631 32.500 -0.001 0.000 1.099 12 K HN 0.063 8.312 8.250 -0.001 0.000 0.435 13 K N 5.256 125.655 120.400 -0.001 0.000 2.338 13 K HA -0.109 4.211 4.320 -0.001 0.000 0.290 13 K C 0.755 177.355 176.600 -0.001 0.000 1.069 13 K CA 0.594 56.880 56.287 -0.001 0.000 0.941 13 K CB -0.424 32.076 32.500 -0.001 0.000 1.023 13 K HN -0.092 8.158 8.250 -0.001 0.000 0.477 14 Q N 4.803 124.603 119.800 -0.000 0.000 2.123 14 Q HA -0.114 4.226 4.340 -0.000 0.000 0.196 14 Q C -0.123 175.877 176.000 -0.000 0.000 0.958 14 Q CA 1.885 57.688 55.803 -0.000 0.000 0.841 14 Q CB 0.436 29.174 28.738 0.000 0.000 0.915 14 Q HN 0.444 8.714 8.270 -0.000 0.000 0.455 15 N N -3.344 115.356 118.700 0.000 0.000 2.471 15 N HA 0.024 4.764 4.740 0.000 0.000 0.253 15 N C -1.007 174.503 175.510 0.000 0.000 1.451 15 N CA 0.038 53.088 53.050 0.000 0.000 1.068 15 N CB 0.769 39.257 38.487 0.000 0.000 1.396 15 N HN -0.246 8.134 8.380 0.000 0.000 0.524 16 G N 0.139 108.939 108.800 0.000 0.000 2.479 16 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 16 G HA3 -0.245 3.715 3.960 0.001 0.000 0.686 16 G C -1.161 173.739 174.900 0.001 0.000 1.295 16 G CA -0.328 44.772 45.100 0.000 0.000 0.922 16 G HN -0.504 7.786 8.290 -0.000 0.000 0.582 17 M N 0.724 120.325 119.600 0.001 0.000 2.718 17 M HA 0.078 4.559 4.480 0.001 0.000 0.259 17 M C 0.152 176.453 176.300 0.002 0.000 1.240 17 M CA 0.862 56.163 55.300 0.001 0.000 1.210 17 M CB 1.852 34.452 32.600 0.001 0.000 1.281 17 M HN 0.452 8.743 8.290 0.001 0.000 0.515 18 G N -0.419 108.383 108.800 0.003 0.000 2.540 18 G HA2 -0.261 3.702 3.960 0.004 0.000 0.260 18 G HA3 -0.261 3.701 3.960 0.003 0.000 0.260 18 G C -1.684 173.219 174.900 0.005 0.000 0.993 18 G CA 0.367 45.469 45.100 0.004 0.000 1.327 18 G HN -0.081 8.210 8.290 0.002 0.000 0.485 19 L N -2.808 118.418 121.223 0.006 0.000 2.933 19 L HA 0.806 5.279 4.340 0.009 -0.128 0.271 19 L C -2.158 174.718 176.870 0.011 0.000 1.071 19 L CA -1.304 53.541 54.840 0.009 0.000 0.938 19 L CB 3.142 45.206 42.059 0.009 0.000 1.534 19 L HN -0.532 7.701 8.230 0.006 0.000 0.396 20 S N 0.190 115.899 115.700 0.015 0.000 2.548 20 S HA 0.499 4.979 4.470 0.016 0.000 0.286 20 S C -1.558 173.058 174.600 0.027 0.000 1.098 20 S CA -0.805 57.406 58.200 0.019 0.000 0.930 20 S CB 2.871 66.082 63.200 0.018 0.000 1.070 20 S HN 0.626 8.862 8.310 0.016 0.084 0.480 21 I N -1.521 119.067 120.570 0.031 0.000 2.894 21 I HA 0.716 5.108 4.170 0.062 -0.185 0.302 21 I C -1.800 174.352 176.117 0.058 0.000 1.188 21 I CA -1.761 59.567 61.300 0.047 0.000 1.014 21 I CB 3.947 41.965 38.000 0.030 0.000 1.242 21 I HN 0.121 8.346 8.210 0.026 0.000 0.430 22 V N 1.084 121.057 119.914 0.099 0.000 2.760 22 V HA 0.287 4.636 4.120 0.072 -0.186 0.309 22 V C -1.124 175.077 176.094 0.179 0.000 1.077 22 V CA -2.278 60.086 62.300 0.106 0.000 0.910 22 V CB 4.463 36.336 31.823 0.083 0.000 1.008 22 V HN 0.636 8.786 8.190 0.137 0.122 0.424 23 A N 6.008 128.905 122.820 0.128 0.000 2.328 23 A HA 0.694 5.340 4.320 0.162 -0.229 0.284 23 A C -1.267 176.426 177.584 0.182 0.000 1.160 23 A CA -1.212 50.912 52.037 0.145 0.000 0.818 23 A CB 0.987 20.029 19.000 0.069 0.000 1.087 23 A HN 0.026 8.413 8.150 0.084 -0.186 0.504 24 A N 4.235 127.237 122.820 0.304 0.000 2.449 24 A HA 0.417 4.801 4.320 0.106 0.000 0.302 24 A C -2.011 175.699 177.584 0.210 0.000 1.048 24 A CA -0.410 51.755 52.037 0.213 0.000 0.708 24 A CB 2.716 21.750 19.000 0.056 0.000 1.274 24 A HN -0.050 8.341 8.150 0.403 0.000 0.410 25 K N 2.058 122.520 120.400 0.102 0.000 2.279 25 K HA 0.324 4.705 4.320 0.102 0.000 0.238 25 K C -0.214 176.417 176.600 0.052 0.000 1.084 25 K CA -1.088 55.246 56.287 0.079 0.000 0.885 25 K CB 2.245 34.776 32.500 0.050 0.000 1.319 25 K HN 0.248 8.537 8.250 0.065 0.000 0.494 26 G N -1.269 107.555 108.800 0.041 0.000 2.726 26 G HA2 0.114 4.084 3.960 0.017 0.000 0.198 26 G HA3 0.114 4.091 3.960 0.029 0.000 0.198 26 G C -2.045 172.867 174.900 0.021 0.000 1.195 26 G CA 0.314 45.429 45.100 0.026 0.000 0.951 26 G HN 0.135 8.450 8.290 0.042 0.000 0.532 27 A N -1.020 121.811 122.820 0.018 0.000 2.312 27 A HA 0.290 4.618 4.320 0.013 0.000 0.326 27 A C 0.679 178.273 177.584 0.015 0.000 1.172 27 A CA -0.484 51.562 52.037 0.014 0.000 0.821 27 A CB 0.168 19.174 19.000 0.010 0.000 1.166 27 A HN 0.021 8.182 8.150 0.018 0.000 0.493 28 G N 2.393 111.201 108.800 0.013 0.000 2.249 28 G HA2 -0.370 3.596 3.960 0.010 0.000 0.273 28 G HA3 -0.370 3.597 3.960 0.011 0.000 0.273 28 G C -0.875 174.033 174.900 0.015 0.000 1.036 28 G CA 0.213 45.320 45.100 0.012 0.000 0.824 28 G HN 0.444 8.741 8.290 0.011 0.000 0.504 29 Q N -0.891 118.920 119.800 0.017 0.000 2.347 29 Q HA 0.163 4.514 4.340 0.017 0.000 0.265 29 Q C -1.924 174.085 176.000 0.016 0.000 1.024 29 Q CA -0.562 55.252 55.803 0.019 0.000 0.731 29 Q CB 1.963 30.720 28.738 0.031 0.000 1.245 29 Q HN -0.279 7.984 8.270 0.017 0.017 0.472 30 D N 4.305 124.711 120.400 0.010 0.000 2.336 30 D HA -0.078 4.567 4.640 0.009 0.000 0.228 30 D C -0.938 175.366 176.300 0.005 0.000 1.120 30 D CA -0.258 53.746 54.000 0.008 0.000 0.839 30 D CB 0.226 41.029 40.800 0.005 0.000 0.932 30 D HN 0.268 8.644 8.370 0.009 0.000 0.509 31 K N -3.433 116.971 120.400 0.007 0.000 2.137 31 K HA 0.227 4.546 4.320 -0.001 0.000 0.251 31 K C -1.789 174.814 176.600 0.005 0.000 1.048 31 K CA -2.364 53.923 56.287 0.001 0.000 0.873 31 K CB 1.888 34.383 32.500 -0.008 0.000 1.442 31 K HN -0.685 7.468 8.250 0.011 0.104 0.467 32 L N -0.599 120.619 121.223 -0.008 0.000 2.464 32 L HA 0.177 4.531 4.340 0.024 0.000 0.266 32 L C -0.733 176.098 176.870 -0.064 0.000 0.965 32 L CA -0.307 54.530 54.840 -0.005 0.000 0.833 32 L CB 3.716 45.778 42.059 0.005 0.000 1.296 32 L HN 0.179 8.484 8.230 -0.019 -0.086 0.405 33 G N 3.601 112.330 108.800 -0.118 0.000 2.348 33 G HA2 0.499 4.287 3.960 -0.287 0.000 0.312 33 G HA3 0.499 4.081 3.960 -0.629 0.000 0.312 33 G C -1.470 173.156 174.900 -0.456 0.000 1.126 33 G CA -1.248 43.621 45.100 -0.384 0.000 0.865 33 G HN -0.123 8.158 8.290 -0.016 0.000 0.474 34 I N 3.871 124.225 120.570 -0.360 0.000 2.224 34 I HA 0.053 4.161 4.170 -0.103 0.000 0.293 34 I C -0.405 175.580 176.117 -0.219 0.000 1.155 34 I CA -2.367 58.812 61.300 -0.201 0.000 1.297 34 I CB -2.833 35.104 38.000 -0.105 0.000 1.487 34 I HN 0.312 8.334 8.210 -0.313 0.000 0.564 35 Y N 5.028 125.328 120.300 -0.000 0.000 2.330 35 Y HA -0.065 4.606 4.550 -0.000 -0.122 0.341 35 Y C 0.399 176.298 175.900 -0.000 0.000 1.278 35 Y CA -0.096 58.004 58.100 -0.000 0.000 1.453 35 Y CB 1.081 39.541 38.460 -0.000 0.000 1.342 35 Y HN -0.213 8.065 8.280 -0.003 0.000 0.590 36 V N -1.061 118.954 119.914 0.170 0.000 2.439 36 V HA 0.147 4.460 4.120 0.070 -0.151 0.282 36 V C 0.249 176.389 176.094 0.077 0.000 1.039 36 V CA -1.262 61.092 62.300 0.090 0.000 0.913 36 V CB -0.269 31.590 31.823 0.060 0.000 0.983 36 V HN 0.506 8.706 8.190 0.208 0.115 0.460 37 K N 8.270 128.702 120.400 0.053 0.000 2.329 37 K HA 0.097 4.437 4.320 0.033 0.000 0.198 37 K C -0.551 176.063 176.600 0.023 0.000 1.085 37 K CA 0.152 56.460 56.287 0.035 0.000 0.961 37 K CB 1.952 34.470 32.500 0.031 0.000 0.971 37 K HN 0.811 8.954 8.250 0.048 0.136 0.502 38 S N -3.449 112.264 115.700 0.022 0.000 2.636 38 S HA 0.183 4.662 4.470 0.015 0.000 0.266 38 S C -2.555 172.054 174.600 0.015 0.000 1.147 38 S CA -0.255 57.954 58.200 0.016 0.000 0.815 38 S CB 1.916 65.123 63.200 0.012 0.000 1.119 38 S HN -0.666 7.659 8.310 0.025 0.000 0.470 39 V N 2.004 121.925 119.914 0.011 0.000 2.577 39 V HA 0.181 4.307 4.120 0.010 0.000 0.303 39 V C -1.177 174.922 176.094 0.007 0.000 1.042 39 V CA -1.790 60.516 62.300 0.010 0.000 0.872 39 V CB 1.707 33.535 31.823 0.009 0.000 0.998 39 V HN 0.196 8.392 8.190 0.010 0.000 0.423 40 V N 7.421 127.339 119.914 0.006 0.000 2.775 40 V HA -0.112 4.011 4.120 0.005 0.000 0.299 40 V C -0.101 175.996 176.094 0.004 0.000 1.062 40 V CA -0.286 62.017 62.300 0.005 0.000 1.063 40 V CB 0.936 32.762 31.823 0.005 0.000 0.994 40 V HN 0.453 8.603 8.190 0.007 0.045 0.483 41 K N 4.044 124.447 120.400 0.004 0.000 2.319 41 K HA -0.182 4.374 4.320 0.003 -0.234 0.265 41 K C 1.569 178.170 176.600 0.003 0.000 1.000 41 K CA 0.404 56.693 56.287 0.003 0.000 0.943 41 K CB 0.345 32.846 32.500 0.003 0.000 0.950 41 K HN 0.170 8.422 8.250 0.004 0.000 0.485 42 G N 1.520 110.321 108.800 0.002 0.000 2.179 42 G HA2 -0.362 3.599 3.960 0.002 0.000 0.257 42 G HA3 -0.362 3.599 3.960 0.002 0.000 0.257 42 G C -0.450 174.451 174.900 0.002 0.000 1.010 42 G CA 0.177 45.278 45.100 0.002 0.000 0.736 42 G HN 0.434 8.726 8.290 0.003 0.000 0.513 43 G N -2.354 106.448 108.800 0.002 0.000 2.451 43 G HA2 0.178 4.139 3.960 0.002 0.000 0.303 43 G HA3 0.178 4.315 3.960 0.003 -0.176 0.303 43 G C -0.426 174.475 174.900 0.002 0.000 1.166 43 G CA -1.736 43.365 45.100 0.002 0.000 0.884 43 G HN -0.918 7.333 8.290 0.003 0.040 0.514 44 A N 3.451 126.272 122.820 0.002 0.000 1.948 44 A HA -0.199 4.349 4.320 0.001 -0.228 0.220 44 A C 1.538 179.122 177.584 0.001 0.000 1.177 44 A CA 3.040 55.078 52.037 0.001 0.000 0.636 44 A CB 0.008 19.008 19.000 0.000 0.000 0.815 44 A HN 0.140 8.291 8.150 0.001 0.000 0.449 45 A N -3.567 119.254 122.820 0.002 0.000 1.984 45 A HA -0.177 4.144 4.320 0.002 0.000 0.214 45 A C 1.652 179.238 177.584 0.003 0.000 1.173 45 A CA 2.274 54.313 52.037 0.003 0.000 0.673 45 A CB -0.310 18.692 19.000 0.003 0.000 0.830 45 A HN -0.206 7.928 8.150 0.002 0.018 0.453 46 D N -2.255 118.148 120.400 0.004 0.000 2.123 46 D HA -0.217 4.425 4.640 0.004 0.000 0.200 46 D C 1.525 177.827 176.300 0.003 0.000 0.976 46 D CA 2.853 56.855 54.000 0.004 0.000 0.831 46 D CB 0.281 41.083 40.800 0.004 0.000 0.974 46 D HN -0.164 8.118 8.370 0.003 0.090 0.469 47 V N -1.859 118.057 119.914 0.003 0.000 2.358 47 V HA -0.301 3.820 4.120 0.002 0.000 0.246 47 V C 1.571 177.666 176.094 0.002 0.000 1.047 47 V CA 3.014 65.315 62.300 0.002 0.000 1.035 47 V CB -0.164 31.660 31.823 0.002 0.000 0.658 47 V HN 0.139 8.217 8.190 0.002 0.113 0.452 48 D N -2.211 118.190 120.400 0.002 0.000 2.149 48 D HA -0.122 4.518 4.640 0.002 0.000 0.201 48 D C 0.419 176.721 176.300 0.002 0.000 0.972 48 D CA 1.139 55.141 54.000 0.002 0.000 0.835 48 D CB 1.402 42.202 40.800 0.001 0.000 0.966 48 D HN -0.765 7.606 8.370 0.002 0.000 0.476 49 G N -1.015 107.787 108.800 0.003 0.000 2.738 49 G HA2 -0.345 3.656 3.960 0.004 0.000 0.262 49 G HA3 -0.345 3.617 3.960 0.003 0.000 0.262 49 G C -0.570 174.332 174.900 0.004 0.000 1.032 49 G CA 0.351 45.453 45.100 0.003 0.000 1.278 49 G HN -0.231 7.951 8.290 0.003 0.110 0.537 50 R N 0.939 121.442 120.500 0.004 0.000 3.275 50 R HA 0.202 4.545 4.340 0.004 0.000 0.154 50 R C -0.754 175.549 176.300 0.006 0.000 0.843 50 R CA 0.482 56.585 56.100 0.004 0.000 1.027 50 R CB 1.814 32.115 30.300 0.003 0.000 1.423 50 R HN -0.187 8.086 8.270 0.005 0.000 0.530 51 L N -3.714 117.513 121.223 0.007 0.000 2.375 51 L HA 0.385 4.732 4.340 0.011 0.000 0.268 51 L C -1.096 175.781 176.870 0.012 0.000 1.058 51 L CA -0.704 54.142 54.840 0.010 0.000 0.803 51 L CB 1.224 43.289 42.059 0.010 0.000 1.212 51 L HN -0.407 7.826 8.230 0.006 0.000 0.451 52 A N -0.175 122.655 122.820 0.016 0.000 2.530 52 A HA 0.444 4.772 4.320 0.014 0.000 0.288 52 A C -1.639 175.959 177.584 0.023 0.000 1.172 52 A CA -1.620 50.427 52.037 0.017 0.000 0.733 52 A CB 2.578 21.587 19.000 0.014 0.000 1.320 52 A HN -0.226 7.935 8.150 0.019 0.000 0.419 53 A N -0.365 122.468 122.820 0.020 0.000 2.462 53 A HA -0.247 4.092 4.320 0.031 0.000 0.243 53 A C 0.595 178.195 177.584 0.027 0.000 1.076 53 A CA 0.380 52.431 52.037 0.024 0.000 0.773 53 A CB -0.328 18.682 19.000 0.017 0.000 1.010 53 A HN -0.105 8.054 8.150 0.016 0.000 0.493 54 G N 3.834 112.656 108.800 0.038 0.000 2.203 54 G HA2 -0.408 3.601 3.960 0.026 0.000 0.231 54 G HA3 -0.408 3.561 3.960 0.017 0.000 0.231 54 G C -1.828 173.109 174.900 0.062 0.000 1.058 54 G CA -0.202 44.918 45.100 0.034 0.000 0.781 54 G HN 0.488 8.671 8.290 0.047 0.135 0.496 55 D N -2.431 118.029 120.400 0.101 0.000 2.553 55 D HA 0.311 5.015 4.640 0.107 0.000 0.249 55 D C -2.044 174.385 176.300 0.214 0.000 1.062 55 D CA -1.149 52.922 54.000 0.118 0.000 1.085 55 D CB 3.044 43.884 40.800 0.066 0.000 1.350 55 D HN -0.920 7.511 8.370 0.101 0.000 0.575 56 Q N -0.397 119.489 119.800 0.144 0.000 2.356 56 Q HA 0.365 4.682 4.340 -0.039 0.000 0.270 56 Q C -2.366 173.585 176.000 -0.082 0.000 1.058 56 Q CA -1.445 54.373 55.803 0.026 0.000 0.802 56 Q CB 3.241 32.027 28.738 0.079 0.000 1.303 56 Q HN -0.016 8.312 8.270 0.096 0.000 0.444 57 L N 4.405 125.516 121.223 -0.187 0.000 2.331 57 L HA 0.492 4.939 4.340 -0.076 -0.153 0.275 57 L C -1.261 175.526 176.870 -0.138 0.000 1.022 57 L CA -0.523 54.241 54.840 -0.126 0.000 0.812 57 L CB 2.363 44.358 42.059 -0.106 0.000 1.257 57 L HN 0.498 8.526 8.230 -0.336 0.000 0.435 58 L N 2.727 123.900 121.223 -0.084 0.000 2.691 58 L HA 0.230 4.517 4.340 -0.089 0.000 0.185 58 L C -1.300 175.539 176.870 -0.052 0.000 1.081 58 L CA 0.548 55.346 54.840 -0.071 0.000 0.865 58 L CB 2.749 44.778 42.059 -0.049 0.000 1.370 58 L HN 0.167 8.358 8.230 -0.064 0.000 0.488 59 S N -2.880 112.796 115.700 -0.039 0.000 2.526 59 S HA 0.523 5.108 4.470 -0.031 -0.133 0.293 59 S C -1.995 172.590 174.600 -0.026 0.000 1.092 59 S CA -1.163 57.019 58.200 -0.030 0.000 0.980 59 S CB 2.416 65.603 63.200 -0.022 0.000 1.048 59 S HN -0.663 7.624 8.310 -0.037 0.000 0.483 60 V N 4.353 124.254 119.914 -0.023 0.000 2.525 60 V HA 0.422 4.697 4.120 -0.017 -0.166 0.299 60 V C -0.101 175.985 176.094 -0.014 0.000 1.034 60 V CA -2.336 59.953 62.300 -0.019 0.000 0.863 60 V CB 1.959 33.770 31.823 -0.020 0.000 0.999 60 V HN -0.140 8.036 8.190 -0.023 0.000 0.423 61 D N 7.109 127.502 120.400 -0.011 0.000 2.837 61 D HA -0.378 4.257 4.640 -0.008 0.000 0.230 61 D C 0.155 176.449 176.300 -0.009 0.000 1.152 61 D CA 1.317 55.311 54.000 -0.009 0.000 0.736 61 D CB -0.667 40.128 40.800 -0.008 0.000 1.084 61 D HN 0.642 8.889 8.370 -0.011 0.116 0.429 62 G N -5.345 103.449 108.800 -0.010 0.000 2.160 62 G HA2 -0.457 3.497 3.960 -0.010 0.000 0.251 62 G HA3 -0.457 3.498 3.960 -0.008 0.000 0.251 62 G C -0.768 174.126 174.900 -0.010 0.000 1.008 62 G CA 0.588 45.682 45.100 -0.010 0.000 0.724 62 G HN 0.022 8.285 8.290 -0.011 0.020 0.514 63 R N -0.502 119.991 120.500 -0.012 0.000 2.445 63 R HA 0.199 4.532 4.340 -0.011 0.000 0.308 63 R C -0.856 175.435 176.300 -0.016 0.000 0.961 63 R CA -1.632 54.460 56.100 -0.013 0.000 0.862 63 R CB 1.883 32.176 30.300 -0.013 0.000 1.144 63 R HN -0.513 7.593 8.270 -0.014 0.156 0.447 64 S N 3.771 119.462 115.700 -0.016 0.000 3.072 64 S HA 0.115 4.573 4.470 -0.021 0.000 0.306 64 S C 0.762 175.349 174.600 -0.021 0.000 1.207 64 S CA 0.005 58.194 58.200 -0.018 0.000 1.008 64 S CB -0.465 62.726 63.200 -0.015 0.000 1.390 64 S HN 0.449 8.751 8.310 -0.013 0.000 0.523 65 L N 3.728 124.935 121.223 -0.026 0.000 2.873 65 L HA 0.315 4.641 4.340 -0.023 0.000 0.236 65 L C -1.275 175.573 176.870 -0.036 0.000 1.375 65 L CA -0.704 54.118 54.840 -0.029 0.000 1.239 65 L CB -1.109 40.931 42.059 -0.032 0.000 1.603 65 L HN -0.355 7.858 8.230 -0.029 0.000 0.430 66 V N 3.229 123.125 119.914 -0.030 0.000 2.288 66 V HA 0.059 4.152 4.120 -0.043 0.000 0.266 66 V C -0.012 176.068 176.094 -0.023 0.000 1.048 66 V CA -1.322 60.959 62.300 -0.032 0.000 0.842 66 V CB -0.504 31.302 31.823 -0.028 0.000 1.064 66 V HN -0.605 7.486 8.190 -0.025 0.084 0.472 67 G N 6.141 114.927 108.800 -0.023 0.000 2.186 67 G HA2 -0.201 3.822 3.960 -0.011 0.000 0.130 67 G HA3 -0.201 3.753 3.960 -0.011 0.000 0.130 67 G C -0.931 173.962 174.900 -0.012 0.000 1.031 67 G CA -0.242 44.850 45.100 -0.014 0.000 0.697 67 G HN -0.026 8.245 8.290 -0.031 0.000 0.494 68 L N -1.308 119.905 121.223 -0.016 0.000 2.303 68 L HA 0.379 4.713 4.340 -0.009 0.000 0.266 68 L C -0.843 176.021 176.870 -0.010 0.000 1.011 68 L CA -1.725 53.107 54.840 -0.012 0.000 0.818 68 L CB 2.603 44.653 42.059 -0.015 0.000 1.326 68 L HN -0.247 7.969 8.230 -0.023 0.000 0.435 69 S N -0.433 115.264 115.700 -0.005 0.000 2.601 69 S HA 0.139 4.610 4.470 0.002 0.000 0.271 69 S C 0.992 175.591 174.600 -0.002 0.000 1.305 69 S CA -0.549 57.651 58.200 -0.001 0.000 1.022 69 S CB 0.920 64.121 63.200 0.002 0.000 0.940 69 S HN -0.079 8.228 8.310 -0.005 0.000 0.525 70 Q N 3.712 123.514 119.800 0.003 0.000 2.133 70 Q HA -0.502 3.837 4.340 -0.001 0.000 0.208 70 Q C 2.024 178.024 176.000 0.001 0.000 0.991 70 Q CA 4.838 60.643 55.803 0.004 0.000 0.867 70 Q CB -0.341 28.404 28.738 0.012 0.000 0.911 70 Q HN 0.773 9.048 8.270 0.008 0.000 0.417 71 E N -1.830 118.371 120.200 0.002 0.000 2.058 71 E HA -0.330 4.021 4.350 0.002 0.000 0.194 71 E C 2.707 179.306 176.600 -0.002 0.000 0.997 71 E CA 3.621 60.022 56.400 0.001 0.000 0.801 71 E CB -0.874 28.827 29.700 0.002 0.000 0.746 71 E HN 0.509 8.862 8.360 0.004 0.009 0.450 72 R N -1.734 118.764 120.500 -0.003 0.000 2.092 72 R HA -0.165 4.173 4.340 -0.004 0.000 0.231 72 R C 2.298 178.593 176.300 -0.008 0.000 1.119 72 R CA 2.073 58.170 56.100 -0.005 0.000 0.970 72 R CB -0.618 29.678 30.300 -0.006 0.000 0.864 72 R HN -0.704 7.564 8.270 -0.002 0.000 0.440 73 A N -0.314 122.500 122.820 -0.011 0.000 1.841 73 A HA -0.153 4.156 4.320 -0.018 0.000 0.214 73 A C 1.960 179.536 177.584 -0.013 0.000 1.195 73 A CA 2.936 54.964 52.037 -0.016 0.000 0.611 73 A CB -0.764 18.222 19.000 -0.023 0.000 0.835 73 A HN 0.542 8.507 8.150 -0.009 0.180 0.443 74 A N -1.681 121.134 122.820 -0.008 0.000 1.877 74 A HA -0.273 4.043 4.320 -0.007 0.000 0.216 74 A C 1.832 179.413 177.584 -0.005 0.000 1.186 74 A CA 2.778 54.812 52.037 -0.005 0.000 0.620 74 A CB -0.681 18.319 19.000 -0.001 0.000 0.822 74 A HN 0.554 8.586 8.150 -0.007 0.114 0.443 75 E N -1.063 119.135 120.200 -0.004 0.000 2.038 75 E HA -0.323 4.025 4.350 -0.002 0.000 0.195 75 E C 2.427 179.025 176.600 -0.005 0.000 1.000 75 E CA 2.857 59.255 56.400 -0.003 0.000 0.803 75 E CB -0.250 29.448 29.700 -0.003 0.000 0.750 75 E HN -0.514 7.844 8.360 -0.004 0.000 0.448 76 L N -2.062 119.157 121.223 -0.007 0.000 2.046 76 L HA -0.403 3.933 4.340 -0.006 0.000 0.208 76 L C 2.689 179.554 176.870 -0.008 0.000 1.077 76 L CA 2.952 57.787 54.840 -0.008 0.000 0.747 76 L CB -0.023 42.030 42.059 -0.010 0.000 0.896 76 L HN -0.430 7.796 8.230 -0.007 0.000 0.432 77 M N -2.739 116.855 119.600 -0.009 0.000 2.080 77 M HA -0.492 3.981 4.480 -0.010 0.000 0.260 77 M C 1.800 178.096 176.300 -0.006 0.000 1.068 77 M CA 3.898 59.192 55.300 -0.009 0.000 1.109 77 M CB 0.125 32.719 32.600 -0.010 0.000 1.342 77 M HN -0.150 8.061 8.290 -0.010 0.073 0.405 78 T N -2.923 111.628 114.554 -0.005 0.000 2.915 78 T HA -0.258 4.090 4.350 -0.003 0.000 0.269 78 T C 2.282 176.980 174.700 -0.003 0.000 1.071 78 T CA 2.690 64.788 62.100 -0.003 0.000 1.132 78 T CB -0.019 68.848 68.868 -0.002 0.000 0.878 78 T HN -0.364 7.873 8.240 -0.005 0.000 0.479 79 R N 1.841 122.338 120.500 -0.004 0.000 3.907 79 R HA 0.085 4.423 4.340 -0.003 0.000 0.241 79 R C -0.391 175.906 176.300 -0.004 0.000 1.784 79 R CA -1.417 54.681 56.100 -0.004 0.000 1.509 79 R CB -1.997 28.301 30.300 -0.004 0.000 1.275 79 R HN -0.464 7.677 8.270 -0.004 0.126 0.642 80 T N -3.225 111.327 114.554 -0.004 0.000 2.923 80 T HA 0.245 4.592 4.350 -0.005 0.000 0.281 80 T C -0.155 174.543 174.700 -0.003 0.000 0.995 80 T CA -1.379 60.719 62.100 -0.004 0.000 0.985 80 T CB 2.321 71.186 68.868 -0.005 0.000 1.114 80 T HN -0.553 7.579 8.240 -0.004 0.106 0.548 81 S N 1.068 116.766 115.700 -0.004 0.000 2.607 81 S HA 0.093 4.562 4.470 -0.003 0.000 0.272 81 S C 1.018 175.616 174.600 -0.003 0.000 1.166 81 S CA -0.734 57.465 58.200 -0.003 0.000 1.021 81 S CB 0.585 63.784 63.200 -0.003 0.000 1.113 81 S HN 0.074 8.542 8.310 -0.004 -0.161 0.531 82 S N 0.091 115.790 115.700 -0.002 0.000 2.370 82 S HA -0.296 4.173 4.470 -0.002 0.000 0.226 82 S C -0.542 174.057 174.600 -0.002 0.000 1.033 82 S CA 2.828 61.027 58.200 -0.002 0.000 1.011 82 S CB 0.004 63.203 63.200 -0.002 0.000 0.852 82 S HN 0.146 8.455 8.310 -0.002 0.000 0.457 83 V N -0.728 119.185 119.914 -0.002 0.000 2.567 83 V HA 0.146 4.377 4.120 -0.002 -0.113 0.289 83 V C -1.611 174.481 176.094 -0.003 0.000 1.049 83 V CA -0.246 62.053 62.300 -0.003 0.000 0.969 83 V CB 1.474 33.296 31.823 -0.003 0.000 0.995 83 V HN -0.768 7.415 8.190 -0.003 0.005 0.471 84 V N 4.121 124.033 119.914 -0.004 0.000 2.638 84 V HA 0.539 4.887 4.120 -0.005 -0.231 0.306 84 V C -1.034 175.057 176.094 -0.005 0.000 1.052 84 V CA -1.666 60.632 62.300 -0.005 0.000 0.885 84 V CB 3.694 35.515 31.823 -0.004 0.000 0.999 84 V HN 0.744 8.932 8.190 -0.003 0.000 0.424 85 T N 4.882 119.432 114.554 -0.006 0.000 3.155 85 T HA 0.503 5.096 4.350 -0.006 -0.247 0.384 85 T C 0.083 174.778 174.700 -0.009 0.000 1.351 85 T CA -1.240 60.856 62.100 -0.007 0.000 1.198 85 T CB 0.366 69.230 68.868 -0.007 0.000 1.106 85 T HN 0.184 8.419 8.240 -0.007 0.000 0.564 86 L N 6.880 128.098 121.223 -0.009 0.000 2.265 86 L HA 0.377 4.855 4.340 -0.015 -0.147 0.288 86 L C -1.312 175.551 176.870 -0.012 0.000 1.058 86 L CA -0.698 54.135 54.840 -0.012 0.000 0.809 86 L CB 0.878 42.931 42.059 -0.010 0.000 1.179 86 L HN -0.082 8.144 8.230 -0.007 0.000 0.429 87 E N 6.002 126.192 120.200 -0.016 0.000 2.014 87 E HA 0.446 4.920 4.350 -0.011 -0.131 0.275 87 E C -1.868 174.721 176.600 -0.019 0.000 0.997 87 E CA -1.089 55.302 56.400 -0.016 0.000 0.804 87 E CB 1.620 31.309 29.700 -0.018 0.000 1.090 87 E HN 0.597 8.945 8.360 -0.020 0.000 0.401 88 V N 6.701 126.608 119.914 -0.011 0.000 2.732 88 V HA 0.884 5.183 4.120 -0.016 -0.189 0.310 88 V C -2.534 173.561 176.094 0.001 0.000 1.053 88 V CA -3.083 59.213 62.300 -0.007 0.000 0.957 88 V CB 3.969 35.793 31.823 0.002 0.000 1.018 88 V HN 0.373 8.559 8.190 -0.007 0.000 0.452 89 A N 6.423 129.249 122.820 0.009 0.000 2.325 89 A HA 0.411 4.893 4.320 0.013 -0.155 0.333 89 A C -1.923 175.679 177.584 0.030 0.000 1.155 89 A CA -1.835 50.214 52.037 0.019 0.000 0.814 89 A CB 2.528 21.543 19.000 0.025 0.000 1.206 89 A HN 0.682 8.838 8.150 0.010 0.000 0.482 90 K N 1.808 122.223 120.400 0.025 0.000 2.263 90 K HA 0.267 4.604 4.320 0.027 0.000 0.272 90 K C -0.703 175.913 176.600 0.027 0.000 1.033 90 K CA -0.898 55.404 56.287 0.025 0.000 0.884 90 K CB 0.717 33.227 32.500 0.017 0.000 1.107 90 K HN -0.087 8.053 8.250 0.020 0.122 0.460 91 Q N 4.140 123.959 119.800 0.031 0.000 2.854 91 Q HA 0.241 4.594 4.340 0.021 0.000 0.328 91 Q C -0.633 175.380 176.000 0.021 0.000 0.808 91 Q CA -0.634 55.185 55.803 0.028 0.000 0.817 91 Q CB 2.340 31.102 28.738 0.039 0.000 1.377 91 Q HN 0.258 8.548 8.270 0.034 0.000 0.497 92 G N -1.173 107.634 108.800 0.012 0.000 2.308 92 G HA2 0.004 3.961 3.960 -0.006 0.000 0.288 92 G HA3 0.004 3.965 3.960 0.002 0.000 0.288 92 G C -1.573 173.323 174.900 -0.006 0.000 1.722 92 G CA -0.326 44.774 45.100 0.000 0.000 0.924 92 G HN -0.145 8.152 8.290 0.012 0.000 0.732 93 A N 0.000 122.811 122.820 -0.015 0.000 2.254 93 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 93 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 93 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 93 A HN 0.000 8.137 8.150 -0.022 0.000 0.486