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 1ap0_24_A DATA FIRST_RESID 8 DATA SEQUENCE HMVEEVLEEE EEEYVVEKVL DRRVVKGKVE YLLKWKGFSD EDNTWEPEEN DATA SEQUENCE LDCPDLIAEF LQSQKTAHET DKS 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 8 H HA 0.000 4.552 4.556 -0.006 0.000 0.000 8 H C 0.000 175.325 175.328 -0.005 0.000 0.000 8 H CA 0.000 56.044 56.048 -0.006 0.000 0.000 8 H CB 0.000 29.758 29.762 -0.006 0.000 0.000 9 M N 1.832 121.496 119.600 0.107 0.000 2.277 9 M HA 0.293 4.784 4.480 0.018 0.000 0.282 9 M C -2.147 174.174 176.300 0.035 0.000 1.074 9 M CA 0.396 55.723 55.300 0.046 0.000 0.954 9 M CB 2.173 34.802 32.600 0.049 0.000 1.672 9 M HN -0.267 8.100 8.290 0.127 0.000 0.471 10 V N 4.367 124.293 119.914 0.021 0.000 2.852 10 V HA 0.231 4.363 4.120 0.020 0.000 0.300 10 V C -1.449 174.653 176.094 0.014 0.000 1.205 10 V CA 0.080 62.392 62.300 0.019 0.000 0.940 10 V CB 2.008 33.843 31.823 0.020 0.000 1.047 10 V HN -0.120 8.078 8.190 0.014 0.000 0.429 11 E N 5.153 125.362 120.200 0.014 0.000 2.820 11 E HA 0.186 4.543 4.350 0.011 0.000 0.210 11 E C -0.800 175.807 176.600 0.013 0.000 1.005 11 E CA -0.181 56.226 56.400 0.011 0.000 1.678 11 E CB 1.107 30.813 29.700 0.009 0.000 2.013 11 E HN 0.380 8.749 8.360 0.015 0.000 1.011 12 E N 0.317 120.525 120.200 0.013 0.000 2.285 12 E HA 0.293 4.652 4.350 0.014 0.000 0.254 12 E C -1.724 174.885 176.600 0.016 0.000 1.011 12 E CA -1.064 55.344 56.400 0.014 0.000 0.873 12 E CB 1.950 31.657 29.700 0.011 0.000 1.229 12 E HN -0.264 8.104 8.360 0.013 0.000 0.422 13 V N 1.244 121.168 119.914 0.017 0.000 2.448 13 V HA 0.131 4.264 4.120 0.021 0.000 0.295 13 V C -0.673 175.431 176.094 0.016 0.000 1.025 13 V CA -0.012 62.299 62.300 0.019 0.000 0.859 13 V CB 0.114 31.951 31.823 0.023 0.000 0.988 13 V HN 0.303 8.502 8.190 0.015 0.000 0.431 14 L N 3.012 124.244 121.223 0.016 0.000 2.208 14 L HA 0.241 4.589 4.340 0.012 0.000 0.133 14 L C 0.148 177.026 176.870 0.013 0.000 1.385 14 L CA 0.348 55.196 54.840 0.013 0.000 1.030 14 L CB 0.330 42.395 42.059 0.010 0.000 2.075 14 L HN 0.305 8.545 8.230 0.018 0.000 0.482 15 E N 0.654 120.860 120.200 0.011 0.000 2.620 15 E HA 0.024 4.379 4.350 0.009 0.000 0.255 15 E C -0.753 175.854 176.600 0.013 0.000 1.346 15 E CA -0.308 56.097 56.400 0.010 0.000 1.013 15 E CB 0.448 30.151 29.700 0.006 0.000 1.131 15 E HN -0.128 8.238 8.360 0.011 0.000 0.608 16 E N -0.680 119.526 120.200 0.010 0.000 2.815 16 E HA 0.074 4.437 4.350 0.021 0.000 0.211 16 E C -1.282 175.318 176.600 0.001 0.000 1.004 16 E CA -0.542 55.865 56.400 0.013 0.000 1.173 16 E CB 0.317 30.026 29.700 0.016 0.000 1.163 16 E HN 0.192 8.556 8.360 0.007 0.000 0.449 17 E N 0.113 120.312 120.200 -0.002 0.000 2.349 17 E HA 0.009 4.349 4.350 -0.018 0.000 0.265 17 E C -0.910 175.678 176.600 -0.019 0.000 1.064 17 E CA 0.348 56.741 56.400 -0.012 0.000 0.886 17 E CB 0.567 30.262 29.700 -0.009 0.000 1.036 17 E HN -0.493 7.798 8.360 0.003 0.070 0.413 18 E N -1.203 118.976 120.200 -0.034 0.000 7.535 18 E HA -0.290 4.024 4.350 -0.060 0.000 0.448 18 E C -1.957 174.599 176.600 -0.074 0.000 0.360 18 E CA 1.220 57.591 56.400 -0.049 0.000 0.661 18 E CB 0.084 29.769 29.700 -0.026 0.000 0.961 18 E HN 0.093 8.432 8.360 -0.036 0.000 0.270 19 E N 1.661 121.777 120.200 -0.141 0.000 3.349 19 E HA 0.043 4.263 4.350 -0.216 0.000 0.381 19 E C -2.010 174.298 176.600 -0.488 0.000 1.019 19 E CA 0.224 56.470 56.400 -0.256 0.000 0.717 19 E CB 0.821 30.419 29.700 -0.171 0.000 1.362 19 E HN 0.034 8.309 8.360 -0.142 0.000 0.458 20 E N 4.461 124.290 120.200 -0.618 0.000 2.307 20 E HA 0.285 4.173 4.350 -0.771 0.000 0.280 20 E C -1.358 174.876 176.600 -0.611 0.000 0.900 20 E CA -0.276 55.741 56.400 -0.638 0.000 0.790 20 E CB 1.429 30.962 29.700 -0.279 0.000 1.261 20 E HN 0.057 8.131 8.360 -0.476 0.000 0.405 21 Y N 1.224 121.438 120.300 -0.144 0.000 2.780 21 Y HA 0.146 4.607 4.550 -0.149 0.000 0.340 21 Y C -1.265 174.668 175.900 0.056 0.000 1.216 21 Y CA -1.060 56.967 58.100 -0.121 0.000 1.245 21 Y CB 0.338 38.635 38.460 -0.272 0.000 1.492 21 Y HN -0.053 7.701 8.280 -0.877 0.000 0.660 22 V N -0.879 119.246 119.914 0.353 0.000 3.049 22 V HA 0.150 4.393 4.120 0.205 0.000 0.309 22 V C -1.809 174.428 176.094 0.237 0.000 1.148 22 V CA -0.483 61.960 62.300 0.237 0.000 0.990 22 V CB 2.662 34.555 31.823 0.116 0.000 1.039 22 V HN -0.014 8.428 8.190 0.420 0.000 0.430 23 V N 3.445 123.389 119.914 0.051 0.000 2.383 23 V HA 0.085 3.931 4.120 -0.456 0.000 0.275 23 V C -0.679 175.313 176.094 -0.170 0.000 1.036 23 V CA -1.075 61.083 62.300 -0.237 0.000 0.889 23 V CB -1.023 30.611 31.823 -0.314 0.000 0.985 23 V HN 0.250 8.476 8.190 0.060 0.000 0.459 24 E N 7.870 127.951 120.200 -0.197 0.000 2.216 24 E HA -0.002 4.301 4.350 -0.079 0.000 0.192 24 E C -0.115 176.401 176.600 -0.140 0.000 0.973 24 E CA 0.927 57.254 56.400 -0.121 0.000 0.851 24 E CB 1.468 31.117 29.700 -0.085 0.000 0.804 24 E HN 0.220 8.413 8.360 -0.279 0.000 0.477 25 K N -5.429 114.843 120.400 -0.214 0.000 4.273 25 K HA -0.020 4.210 4.320 -0.151 0.000 0.528 25 K C -2.154 174.301 176.600 -0.242 0.000 1.013 25 K CA -0.474 55.709 56.287 -0.174 0.000 0.868 25 K CB 1.580 34.022 32.500 -0.095 0.000 1.646 25 K HN -0.661 7.403 8.250 -0.309 0.000 0.691 26 V N -0.887 118.920 119.914 -0.178 0.000 4.735 26 V HA 0.048 4.019 4.120 -0.310 -0.037 0.274 26 V C 0.101 176.027 176.094 -0.280 0.000 1.331 26 V CA -0.603 61.550 62.300 -0.245 0.000 0.760 26 V CB 0.589 32.303 31.823 -0.182 0.000 1.280 26 V HN 0.314 8.446 8.190 -0.096 0.000 0.416 27 L N -3.101 117.862 121.223 -0.433 0.000 2.325 27 L HA 0.006 4.208 4.340 -0.230 0.000 0.266 27 L C -0.834 175.620 176.870 -0.693 0.000 1.134 27 L CA 0.767 55.357 54.840 -0.417 0.000 1.406 27 L CB 2.224 44.053 42.059 -0.384 0.000 2.633 27 L HN -0.241 7.651 8.230 -0.563 0.000 0.537 28 D N -4.331 115.515 120.400 -0.922 0.000 2.893 28 D HA 0.146 3.833 4.640 -1.588 0.000 0.346 28 D C -2.403 173.650 176.300 -0.412 0.000 1.402 28 D CA -0.010 53.484 54.000 -0.843 0.000 0.815 28 D CB 2.815 43.508 40.800 -0.178 0.000 1.403 28 D HN -0.726 7.174 8.370 -0.784 0.000 0.484 29 R N -0.698 119.836 120.500 0.056 0.000 2.680 29 R HA 0.382 4.967 4.340 0.171 -0.143 0.269 29 R C -1.873 174.552 176.300 0.209 0.000 1.026 29 R CA -0.860 55.333 56.100 0.154 0.000 0.889 29 R CB 3.309 33.624 30.300 0.025 0.000 1.241 29 R HN 0.187 8.546 8.270 0.148 0.000 0.463 30 R N 3.831 124.358 120.500 0.045 0.000 2.604 30 R HA 0.218 4.505 4.340 -0.089 0.000 0.261 30 R C -2.775 173.419 176.300 -0.176 0.000 1.080 30 R CA -0.729 55.282 56.100 -0.147 0.000 0.917 30 R CB 3.426 33.452 30.300 -0.458 0.000 1.252 30 R HN 0.203 8.468 8.270 -0.008 0.000 0.456 31 V N 4.503 124.331 119.914 -0.143 0.000 2.850 31 V HA 0.134 4.279 4.120 -0.113 -0.094 0.315 31 V C -0.331 175.691 176.094 -0.121 0.000 1.064 31 V CA -1.184 61.048 62.300 -0.114 0.000 0.979 31 V CB 2.270 34.050 31.823 -0.071 0.000 1.039 31 V HN 0.419 8.535 8.190 -0.123 0.000 0.452 32 V N 5.051 124.908 119.914 -0.095 0.000 3.085 32 V HA -0.036 4.015 4.120 -0.114 0.000 0.245 32 V C -0.680 175.377 176.094 -0.062 0.000 1.114 32 V CA 0.874 63.120 62.300 -0.090 0.000 1.108 32 V CB 0.739 32.516 31.823 -0.078 0.000 0.798 32 V HN 0.678 8.823 8.190 -0.076 0.000 0.471 33 K N -4.381 115.992 120.400 -0.046 0.000 3.416 33 K HA -0.031 4.270 4.320 -0.032 0.000 0.112 33 K C -0.387 176.201 176.600 -0.020 0.000 1.126 33 K CA -0.007 56.261 56.287 -0.032 0.000 0.845 33 K CB -0.568 31.914 32.500 -0.030 0.000 0.893 33 K HN -0.290 7.933 8.250 -0.045 0.000 0.355 34 G N -1.809 106.980 108.800 -0.018 0.000 2.813 34 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.194 34 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.194 34 G C -1.181 173.718 174.900 -0.001 0.000 1.010 34 G CA -0.297 44.799 45.100 -0.006 0.000 0.771 34 G HN -0.089 8.185 8.290 -0.026 0.000 0.485 35 K N 0.566 120.961 120.400 -0.008 0.000 2.210 35 K HA 0.193 4.523 4.320 0.016 0.000 0.236 35 K C -1.902 174.688 176.600 -0.017 0.000 1.016 35 K CA -1.337 54.951 56.287 0.001 0.000 0.913 35 K CB 1.705 34.207 32.500 0.005 0.000 1.141 35 K HN -0.525 7.714 8.250 -0.018 0.000 0.462 36 V N 0.142 120.050 119.914 -0.009 0.000 2.588 36 V HA 0.092 4.140 4.120 -0.120 0.000 0.304 36 V C -1.739 174.287 176.094 -0.113 0.000 1.042 36 V CA -1.122 61.126 62.300 -0.087 0.000 0.877 36 V CB 2.567 34.362 31.823 -0.047 0.000 0.996 36 V HN 0.072 8.278 8.190 0.026 0.000 0.425 37 E N 4.152 124.231 120.200 -0.201 0.000 2.235 37 E HA 0.745 5.356 4.350 0.097 -0.203 0.265 37 E C -0.900 175.576 176.600 -0.206 0.000 0.940 37 E CA -2.867 53.529 56.400 -0.006 0.000 0.819 37 E CB 4.035 33.847 29.700 0.187 0.000 1.206 37 E HN 0.140 8.357 8.360 -0.239 0.000 0.409 38 Y N -1.090 119.362 120.300 0.254 0.000 2.315 38 Y HA 0.193 4.896 4.550 0.015 -0.145 0.324 38 Y C -0.822 174.912 175.900 -0.275 0.000 1.062 38 Y CA -0.940 57.167 58.100 0.012 0.000 1.159 38 Y CB 2.669 41.119 38.460 -0.017 0.000 1.145 38 Y HN 0.393 8.870 8.280 0.328 0.000 0.442 39 L N 4.794 125.631 121.223 -0.643 0.000 2.361 39 L HA 0.267 4.195 4.340 -1.045 -0.215 0.278 39 L C -1.421 175.116 176.870 -0.555 0.000 1.113 39 L CA -0.360 53.853 54.840 -1.046 0.000 0.849 39 L CB 0.742 41.791 42.059 -1.683 0.000 1.155 39 L HN 0.124 7.864 8.230 -0.639 0.107 0.452 40 L N 6.118 127.082 121.223 -0.431 0.000 2.341 40 L HA 0.322 4.489 4.340 -0.420 -0.079 0.267 40 L C -1.452 175.128 176.870 -0.483 0.000 1.009 40 L CA -1.129 53.422 54.840 -0.482 0.000 0.819 40 L CB 4.153 45.814 42.059 -0.663 0.000 1.323 40 L HN -0.096 7.924 8.230 -0.349 0.000 0.425 41 K N 1.860 122.005 120.400 -0.425 0.000 2.257 41 K HA 0.225 4.461 4.320 -0.141 0.000 0.270 41 K C -1.051 175.397 176.600 -0.254 0.000 1.098 41 K CA -1.142 54.999 56.287 -0.244 0.000 0.943 41 K CB 0.089 32.499 32.500 -0.149 0.000 1.316 41 K HN -0.107 7.900 8.250 -0.405 0.000 0.447 42 W N 5.143 126.441 121.300 -0.003 0.000 2.218 42 W HA -0.075 4.732 4.660 0.024 -0.132 0.326 42 W C 0.857 177.383 176.519 0.011 0.000 1.276 42 W CA -0.356 57.006 57.345 0.027 0.000 1.210 42 W CB 0.762 30.279 29.460 0.095 0.000 1.143 42 W HN -0.122 8.160 8.180 0.170 0.000 0.563 43 K N -0.819 119.714 120.400 0.222 0.000 2.455 43 K HA 0.352 4.734 4.320 0.105 0.000 0.206 43 K C -0.062 176.596 176.600 0.098 0.000 1.027 43 K CA -0.495 55.864 56.287 0.120 0.000 1.113 43 K CB 0.511 33.053 32.500 0.069 0.000 0.850 43 K HN -0.252 8.153 8.250 0.259 0.000 0.503 44 G N -0.238 108.607 108.800 0.076 0.000 2.944 44 G HA2 0.143 4.112 3.960 0.015 0.000 0.223 44 G HA3 0.143 4.103 3.960 -0.000 0.000 0.223 44 G C -0.468 174.252 174.900 -0.299 0.000 1.071 44 G CA -0.412 44.654 45.100 -0.057 0.000 0.806 44 G HN 0.161 8.467 8.290 0.149 0.074 0.538 45 F N -1.585 118.287 119.950 -0.131 0.000 2.287 45 F HA 0.176 4.553 4.527 -0.249 0.000 0.276 45 F C -0.398 175.356 175.800 -0.075 0.000 1.047 45 F CA 0.652 58.529 58.000 -0.205 0.000 1.194 45 F CB 1.294 40.117 39.000 -0.296 0.000 1.118 45 F HN -0.602 7.710 8.300 0.020 0.000 0.556 46 S N -1.961 113.856 115.700 0.195 0.000 2.903 46 S HA 0.134 4.655 4.470 0.086 0.000 0.314 46 S C -0.410 174.242 174.600 0.086 0.000 1.177 46 S CA -0.704 57.559 58.200 0.106 0.000 0.859 46 S CB 2.243 65.487 63.200 0.075 0.000 1.265 46 S HN -0.683 7.774 8.310 0.245 0.000 0.584 47 D N -1.576 118.858 120.400 0.057 0.000 2.219 47 D HA -0.159 4.506 4.640 0.043 0.000 0.205 47 D C -0.406 175.919 176.300 0.042 0.000 0.970 47 D CA 2.545 56.571 54.000 0.043 0.000 0.851 47 D CB 0.413 41.230 40.800 0.028 0.000 0.943 47 D HN 0.181 8.580 8.370 0.048 0.000 0.488 48 E N -4.985 115.243 120.200 0.047 0.000 3.011 48 E HA 0.169 4.539 4.350 0.033 0.000 0.315 48 E C -1.675 174.955 176.600 0.051 0.000 1.176 48 E CA -0.960 55.462 56.400 0.036 0.000 0.819 48 E CB -0.083 29.625 29.700 0.014 0.000 1.508 48 E HN -0.486 7.878 8.360 0.050 0.026 0.381 49 D N 4.468 124.933 120.400 0.108 0.000 3.060 49 D HA 0.093 4.757 4.640 0.041 0.000 0.245 49 D C -1.011 175.375 176.300 0.142 0.000 1.274 49 D CA -1.681 52.388 54.000 0.114 0.000 0.864 49 D CB -0.902 40.005 40.800 0.179 0.000 1.073 49 D HN -0.015 8.443 8.370 0.148 0.000 0.473 50 N N -0.256 118.464 118.700 0.032 0.000 2.292 50 N HA -0.320 4.613 4.740 -0.123 -0.267 0.284 50 N C -0.519 174.936 175.510 -0.092 0.000 1.387 50 N CA 0.490 53.486 53.050 -0.090 0.000 0.961 50 N CB -0.656 37.733 38.487 -0.163 0.000 1.356 50 N HN -0.649 7.651 8.380 0.013 0.089 0.491 51 T N 2.009 116.581 114.554 0.031 0.000 2.824 51 T HA 0.188 4.574 4.350 0.059 0.000 0.280 51 T C -0.510 174.170 174.700 -0.033 0.000 0.995 51 T CA -0.374 61.771 62.100 0.076 0.000 1.009 51 T CB 2.159 71.151 68.868 0.208 0.000 0.955 51 T HN -0.758 7.589 8.240 0.178 0.000 0.452 52 W N 5.073 126.434 121.300 0.103 0.000 2.342 52 W HA 0.070 4.921 4.660 0.083 -0.142 0.310 52 W C -0.606 175.978 176.519 0.107 0.000 1.128 52 W CA -0.565 56.827 57.345 0.079 0.000 1.322 52 W CB 0.363 29.833 29.460 0.018 0.000 1.251 52 W HN 0.399 8.793 8.180 0.356 0.000 0.439 53 E N 3.699 124.091 120.200 0.319 0.000 2.221 53 E HA 0.493 4.985 4.350 0.237 0.000 0.268 53 E C -1.984 174.773 176.600 0.261 0.000 0.933 53 E CA -3.263 53.302 56.400 0.276 0.000 0.809 53 E CB 2.046 31.929 29.700 0.305 0.000 1.190 53 E HN -0.164 8.364 8.360 0.280 0.000 0.406 54 P HA 0.471 5.174 4.420 0.155 -0.190 0.278 54 P C -0.053 177.373 177.300 0.210 0.000 1.238 54 P CA -0.894 62.309 63.100 0.172 0.000 0.794 54 P CB 1.211 32.983 31.700 0.120 0.000 0.955 55 E N 0.948 121.285 120.200 0.227 0.000 2.502 55 E HA -0.225 4.279 4.350 0.258 0.000 0.194 55 E C 0.450 177.139 176.600 0.148 0.000 1.062 55 E CA 1.524 58.071 56.400 0.246 0.000 0.867 55 E CB -0.902 29.000 29.700 0.335 0.000 0.888 55 E HN -0.030 8.444 8.360 0.189 0.000 0.510 56 E N -2.215 118.057 120.200 0.120 0.000 2.478 56 E HA -0.080 4.317 4.350 0.080 0.000 0.194 56 E C -0.536 176.112 176.600 0.080 0.000 1.045 56 E CA 1.244 57.696 56.400 0.086 0.000 0.868 56 E CB -0.127 29.615 29.700 0.071 0.000 0.885 56 E HN 0.348 8.694 8.360 0.126 0.090 0.505 57 N N -2.355 116.402 118.700 0.096 0.000 2.372 57 N HA 0.006 4.788 4.740 0.071 0.000 0.242 57 N C -0.081 175.488 175.510 0.098 0.000 1.124 57 N CA 0.311 53.413 53.050 0.087 0.000 0.824 57 N CB 1.856 40.396 38.487 0.088 0.000 1.468 57 N HN -0.780 7.613 8.380 0.117 0.057 0.470 58 L N 2.711 124.009 121.223 0.125 0.000 2.640 58 L HA -0.225 4.207 4.340 0.153 0.000 0.280 58 L C -0.425 176.491 176.870 0.076 0.000 1.229 58 L CA 0.707 55.622 54.840 0.126 0.000 0.919 58 L CB 0.376 42.519 42.059 0.140 0.000 1.168 58 L HN -0.617 7.698 8.230 0.142 0.000 0.496 59 D N 6.887 127.329 120.400 0.069 0.000 2.973 59 D HA 0.159 4.818 4.640 0.031 0.000 0.263 59 D C -1.272 175.035 176.300 0.012 0.000 1.266 59 D CA -0.650 53.373 54.000 0.038 0.000 0.975 59 D CB -1.444 39.382 40.800 0.043 0.000 1.032 59 D HN 0.440 8.867 8.370 0.095 0.000 0.510 60 C N 1.085 120.374 119.300 -0.019 0.000 3.233 60 C HA 0.358 4.793 4.460 -0.042 0.000 0.299 60 C C -1.276 173.656 174.990 -0.098 0.000 1.060 60 C CA -3.314 55.669 59.018 -0.058 0.000 1.382 60 C CB 1.316 29.007 27.740 -0.081 0.000 1.828 60 C HN -0.542 7.621 8.230 -0.020 0.055 0.530 61 P HA -0.018 4.343 4.420 -0.099 0.000 0.241 61 P C -0.047 177.206 177.300 -0.077 0.000 1.191 61 P CA 1.344 64.399 63.100 -0.075 0.000 0.771 61 P CB 0.315 31.993 31.700 -0.037 0.000 0.929 62 D N -0.506 119.850 120.400 -0.073 0.000 2.262 62 D HA -0.124 4.487 4.640 -0.048 0.000 0.212 62 D C 0.743 176.999 176.300 -0.075 0.000 0.964 62 D CA 2.219 56.183 54.000 -0.060 0.000 0.875 62 D CB -0.086 40.686 40.800 -0.047 0.000 0.996 62 D HN 0.049 8.309 8.370 -0.072 0.067 0.497 63 L N -1.576 119.582 121.223 -0.108 0.000 2.179 63 L HA -0.198 4.099 4.340 -0.073 0.000 0.208 63 L C 1.736 178.509 176.870 -0.161 0.000 1.096 63 L CA 2.053 56.821 54.840 -0.120 0.000 0.779 63 L CB 0.056 42.017 42.059 -0.162 0.000 0.922 63 L HN -0.468 7.692 8.230 -0.116 0.000 0.443 64 I N -1.786 118.614 120.570 -0.284 0.000 2.233 64 I HA -0.544 3.208 4.170 -0.696 0.000 0.243 64 I C 1.176 177.204 176.117 -0.148 0.000 1.093 64 I CA 4.246 65.254 61.300 -0.487 0.000 1.380 64 I CB -0.101 37.480 38.000 -0.698 0.000 1.067 64 I HN -0.628 7.428 8.210 -0.257 0.000 0.413 65 A N -2.771 119.997 122.820 -0.087 0.000 2.238 65 A HA -0.128 4.204 4.320 0.020 0.000 0.208 65 A C 0.583 178.169 177.584 0.003 0.000 1.177 65 A CA 1.717 53.746 52.037 -0.013 0.000 0.804 65 A CB -0.683 18.305 19.000 -0.020 0.000 0.823 65 A HN -0.471 7.610 8.150 -0.114 0.000 0.482 66 E N -0.793 119.413 120.200 0.009 0.000 2.216 66 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 66 E C 0.479 177.124 176.600 0.074 0.000 0.973 66 E CA 1.542 57.955 56.400 0.023 0.000 0.851 66 E CB 0.347 30.056 29.700 0.014 0.000 0.804 66 E HN -0.613 7.600 8.360 -0.015 0.138 0.477 67 F N -0.613 119.328 119.950 -0.015 0.000 2.622 67 F HA 0.017 4.561 4.527 0.028 0.000 0.288 67 F C 0.263 176.101 175.800 0.064 0.000 1.120 67 F CA 1.258 59.276 58.000 0.030 0.000 1.423 67 F CB 1.387 40.412 39.000 0.043 0.000 1.127 67 F HN -0.728 7.701 8.300 0.216 0.000 0.588 68 L N -2.082 119.336 121.223 0.326 0.000 2.395 68 L HA -0.084 4.464 4.340 0.345 0.000 0.218 68 L C 0.367 177.277 176.870 0.067 0.000 1.130 68 L CA 2.127 57.124 54.840 0.262 0.000 0.826 68 L CB -0.335 41.907 42.059 0.304 0.000 0.941 68 L HN -0.441 7.966 8.230 0.294 0.000 0.451 69 Q N -2.697 117.105 119.800 0.004 0.000 2.394 69 Q HA -0.091 4.238 4.340 -0.018 0.000 0.218 69 Q C 1.253 177.191 176.000 -0.103 0.000 0.907 69 Q CA 1.817 57.599 55.803 -0.036 0.000 0.919 69 Q CB 0.598 29.322 28.738 -0.025 0.000 1.051 69 Q HN 0.057 8.290 8.270 0.018 0.048 0.538 70 S N 0.621 116.221 115.700 -0.167 0.000 2.370 70 S HA -0.334 4.246 4.470 -0.202 -0.231 0.226 70 S C 1.531 175.984 174.600 -0.245 0.000 1.033 70 S CA 3.417 61.475 58.200 -0.236 0.000 1.011 70 S CB 0.111 63.129 63.200 -0.302 0.000 0.852 70 S HN -0.494 7.724 8.310 -0.153 0.000 0.457 71 Q N -1.919 117.710 119.800 -0.285 0.000 2.217 71 Q HA -0.289 3.932 4.340 -0.199 0.000 0.209 71 Q C 1.286 177.220 176.000 -0.110 0.000 0.988 71 Q CA 2.330 58.017 55.803 -0.194 0.000 0.878 71 Q CB -0.489 28.163 28.738 -0.143 0.000 0.909 71 Q HN -0.660 7.387 8.270 -0.368 0.003 0.424 72 K N -3.112 117.232 120.400 -0.094 0.000 2.137 72 K HA -0.039 4.252 4.320 -0.047 0.000 0.202 72 K C -0.149 176.404 176.600 -0.077 0.000 1.052 72 K CA 1.217 57.466 56.287 -0.063 0.000 0.961 72 K CB 0.925 33.398 32.500 -0.044 0.000 0.741 72 K HN -0.388 7.667 8.250 -0.103 0.133 0.452 73 T N -1.496 112.993 114.554 -0.108 0.000 3.143 73 T HA 0.207 4.494 4.350 -0.105 0.000 0.312 73 T C -1.625 172.957 174.700 -0.197 0.000 0.986 73 T CA -0.218 61.809 62.100 -0.121 0.000 1.024 73 T CB 1.543 70.356 68.868 -0.091 0.000 1.030 73 T HN -0.966 7.098 8.240 -0.124 0.102 0.448 74 A N 6.362 129.028 122.820 -0.258 0.000 3.522 74 A HA 0.053 4.105 4.320 -0.447 0.000 0.113 74 A C -1.874 175.317 177.584 -0.655 0.000 1.309 74 A CA 1.493 53.214 52.037 -0.525 0.000 1.277 74 A CB -0.026 18.595 19.000 -0.632 0.000 0.984 74 A HN 0.377 8.412 8.150 -0.193 0.000 0.456 75 H N -1.301 117.732 119.070 -0.062 0.000 2.785 75 H HA 0.501 5.038 4.556 -0.033 0.000 0.268 75 H C -0.117 175.188 175.328 -0.038 0.000 1.153 75 H CA -0.840 55.182 56.048 -0.043 0.000 1.111 75 H CB 1.312 31.049 29.762 -0.041 0.000 1.633 75 H HN 0.285 8.364 8.280 -0.334 0.000 0.576 76 E N 1.053 121.255 120.200 0.002 0.000 2.134 76 E HA 0.012 4.377 4.350 0.024 0.000 0.194 76 E C 0.243 176.837 176.600 -0.009 0.000 0.937 76 E CA 1.492 57.893 56.400 0.001 0.000 0.874 76 E CB 0.273 29.960 29.700 -0.021 0.000 0.853 76 E HN -0.043 8.218 8.360 -0.070 0.057 0.471 77 T N -0.137 114.398 114.554 -0.031 0.000 3.269 77 T HA 0.136 4.478 4.350 -0.014 0.000 0.269 77 T C -1.335 173.347 174.700 -0.030 0.000 0.993 77 T CA -0.008 62.077 62.100 -0.025 0.000 0.909 77 T CB -0.109 68.742 68.868 -0.029 0.000 1.115 77 T HN -0.216 7.993 8.240 -0.052 0.000 0.543 78 D N 0.064 120.446 120.400 -0.030 0.000 2.990 78 D HA 0.085 4.710 4.640 -0.025 0.000 0.227 78 D C -1.282 175.017 176.300 -0.002 0.000 1.249 78 D CA -0.331 53.651 54.000 -0.030 0.000 0.891 78 D CB 2.161 42.921 40.800 -0.067 0.000 1.647 78 D HN -0.560 7.722 8.370 -0.021 0.076 0.530 79 K N 3.186 123.589 120.400 0.003 0.000 2.312 79 K HA 0.292 4.632 4.320 0.033 0.000 0.236 79 K C -0.051 176.560 176.600 0.018 0.000 1.079 79 K CA -0.943 55.355 56.287 0.018 0.000 0.900 79 K CB 0.181 32.689 32.500 0.012 0.000 1.297 79 K HN 0.184 8.432 8.250 -0.004 0.000 0.498 80 S N 0.000 115.713 115.700 0.021 0.000 2.498 80 S HA 0.000 4.480 4.470 0.016 0.000 0.327 80 S CA 0.000 58.211 58.200 0.018 0.000 1.107 80 S CB 0.000 63.206 63.200 0.009 0.000 0.593 80 S HN 0.000 8.323 8.310 0.022 0.000 0.517