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 1guw_1_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 4.557 4.556 0.002 0.000 0.000 8 H C 0.000 175.329 175.328 0.001 0.000 0.000 8 H CA 0.000 56.049 56.048 0.001 0.000 0.000 8 H CB 0.000 29.763 29.762 0.001 0.000 0.000 9 M N -0.107 119.530 119.600 0.062 0.000 2.298 9 M HA -0.255 4.220 4.480 -0.009 0.000 0.196 9 M C -1.725 174.581 176.300 0.009 0.000 0.531 9 M CA 0.169 55.459 55.300 -0.017 0.000 0.459 9 M CB -1.748 30.781 32.600 -0.119 0.000 1.279 9 M HN 0.343 8.683 8.290 0.083 0.000 0.915 10 V N -2.995 116.940 119.914 0.035 0.000 3.870 10 V HA 0.414 4.546 4.120 0.020 0.000 0.310 10 V C -1.008 175.100 176.094 0.024 0.000 1.501 10 V CA -0.845 61.474 62.300 0.031 0.000 0.934 10 V CB 0.427 32.279 31.823 0.049 0.000 1.140 10 V HN -0.430 7.786 8.190 0.043 0.000 0.476 11 E N 1.908 122.121 120.200 0.022 0.000 2.376 11 E HA -0.010 4.348 4.350 0.013 0.000 0.266 11 E C -0.505 176.106 176.600 0.017 0.000 1.009 11 E CA 0.134 56.543 56.400 0.016 0.000 0.902 11 E CB 0.167 29.876 29.700 0.014 0.000 0.972 11 E HN -0.074 8.301 8.360 0.025 0.000 0.439 12 E N 2.120 122.328 120.200 0.014 0.000 2.366 12 E HA -0.068 4.291 4.350 0.016 0.000 0.266 12 E C -0.110 176.497 176.600 0.012 0.000 1.015 12 E CA -0.211 56.197 56.400 0.013 0.000 0.906 12 E CB 0.394 30.100 29.700 0.010 0.000 0.979 12 E HN 0.081 8.448 8.360 0.011 0.000 0.443 13 V N 3.913 123.834 119.914 0.012 0.000 2.572 13 V HA -0.084 4.042 4.120 0.009 0.000 0.291 13 V C -0.290 175.808 176.094 0.008 0.000 1.039 13 V CA 0.784 63.090 62.300 0.010 0.000 1.055 13 V CB 0.646 32.475 31.823 0.010 0.000 0.969 13 V HN 0.185 8.384 8.190 0.014 0.000 0.482 14 L N 7.512 128.739 121.223 0.006 0.000 2.562 14 L HA 0.181 4.523 4.340 0.004 0.000 0.307 14 L C -2.005 174.867 176.870 0.002 0.000 1.292 14 L CA 0.480 55.323 54.840 0.004 0.000 0.654 14 L CB -0.067 41.994 42.059 0.004 0.000 0.997 14 L HN 0.357 8.590 8.230 0.006 0.000 0.521 15 E N -1.992 118.210 120.200 0.002 0.000 2.472 15 E HA 0.073 4.422 4.350 -0.002 0.000 0.290 15 E C -1.551 175.049 176.600 -0.001 0.000 1.059 15 E CA -0.153 56.247 56.400 -0.000 0.000 0.861 15 E CB 1.213 30.913 29.700 0.000 0.000 1.213 15 E HN -0.439 7.923 8.360 0.003 0.000 0.425 16 E N -0.735 119.462 120.200 -0.004 0.000 7.677 16 E HA -0.274 4.070 4.350 -0.010 0.000 0.462 16 E C -1.700 174.899 176.600 -0.002 0.000 0.444 16 E CA 0.620 57.017 56.400 -0.005 0.000 0.787 16 E CB 0.185 29.884 29.700 -0.002 0.000 0.972 16 E HN 0.201 8.557 8.360 -0.006 0.000 0.265 17 E N 1.047 121.245 120.200 -0.005 0.000 3.733 17 E HA 0.015 4.370 4.350 0.009 0.000 0.172 17 E C -1.552 175.052 176.600 0.007 0.000 1.032 17 E CA -0.223 56.180 56.400 0.005 0.000 1.532 17 E CB 0.142 29.846 29.700 0.007 0.000 1.149 17 E HN 0.253 8.606 8.360 -0.012 0.000 0.373 18 E N 0.178 120.378 120.200 -0.000 0.000 2.373 18 E HA -0.042 4.287 4.350 -0.034 0.000 0.267 18 E C -0.187 176.441 176.600 0.047 0.000 1.032 18 E CA 0.183 56.581 56.400 -0.003 0.000 0.889 18 E CB 0.508 30.199 29.700 -0.014 0.000 0.984 18 E HN -0.089 8.270 8.360 -0.002 0.000 0.425 19 E N 1.783 122.047 120.200 0.108 0.000 2.293 19 E HA 0.149 4.560 4.350 0.101 0.000 0.270 19 E C -0.389 176.360 176.600 0.249 0.000 0.879 19 E CA -0.933 55.577 56.400 0.183 0.000 0.756 19 E CB 3.023 32.877 29.700 0.258 0.000 1.208 19 E HN 0.145 8.546 8.360 0.068 0.000 0.428 20 E N 3.789 124.076 120.200 0.144 0.000 2.323 20 E HA -0.063 4.380 4.350 0.155 0.000 0.313 20 E C -0.785 175.923 176.600 0.180 0.000 1.236 20 E CA -0.057 56.428 56.400 0.142 0.000 1.333 20 E CB -1.294 28.450 29.700 0.074 0.000 1.138 20 E HN 0.395 8.807 8.360 0.086 0.000 0.492 21 Y N 1.359 121.672 120.300 0.021 0.000 2.610 21 Y HA -0.272 4.303 4.550 0.042 0.000 0.332 21 Y C 0.145 176.151 175.900 0.177 0.000 1.201 21 Y CA 0.063 58.197 58.100 0.056 0.000 1.465 21 Y CB 0.199 38.606 38.460 -0.088 0.000 1.283 21 Y HN -0.344 8.197 8.280 0.515 0.048 0.563 22 V N 4.115 124.170 119.914 0.236 0.000 2.617 22 V HA -0.118 4.079 4.120 0.128 0.000 0.304 22 V C -0.401 175.829 176.094 0.226 0.000 1.040 22 V CA 0.372 62.779 62.300 0.180 0.000 1.149 22 V CB -0.624 31.267 31.823 0.113 0.000 0.914 22 V HN 0.040 8.311 8.190 0.134 0.000 0.487 23 V N 5.659 125.625 119.914 0.087 0.000 2.495 23 V HA 0.284 4.306 4.120 -0.162 0.000 0.298 23 V C -0.140 175.885 176.094 -0.116 0.000 1.031 23 V CA -2.241 60.007 62.300 -0.088 0.000 0.871 23 V CB 1.129 32.855 31.823 -0.163 0.000 0.988 23 V HN -0.059 8.170 8.190 0.065 0.000 0.432 24 E N 8.921 129.014 120.200 -0.177 0.000 2.033 24 E HA -0.121 4.183 4.350 -0.078 0.000 0.189 24 E C -0.649 175.863 176.600 -0.147 0.000 0.979 24 E CA 1.386 57.708 56.400 -0.131 0.000 0.802 24 E CB 1.536 31.159 29.700 -0.129 0.000 0.763 24 E HN 0.170 8.370 8.360 -0.266 0.000 0.449 25 K N -4.217 116.050 120.400 -0.221 0.000 2.712 25 K HA 0.093 4.313 4.320 -0.166 0.000 0.274 25 K C -2.122 174.306 176.600 -0.287 0.000 1.025 25 K CA -0.621 55.548 56.287 -0.196 0.000 0.904 25 K CB 1.768 34.194 32.500 -0.124 0.000 1.392 25 K HN -0.366 7.701 8.250 -0.305 0.000 0.392 26 V N 2.729 122.477 119.914 -0.278 0.000 2.529 26 V HA 0.149 4.221 4.120 -0.444 -0.218 0.292 26 V C -0.342 175.453 176.094 -0.497 0.000 1.028 26 V CA -0.026 62.040 62.300 -0.389 0.000 1.074 26 V CB -0.421 31.227 31.823 -0.293 0.000 0.958 26 V HN 0.309 8.379 8.190 -0.201 0.000 0.481 27 L N 6.449 127.326 121.223 -0.576 0.000 2.095 27 L HA -0.091 4.043 4.340 -0.343 0.000 0.204 27 L C 0.288 176.783 176.870 -0.624 0.000 1.080 27 L CA 2.324 56.864 54.840 -0.500 0.000 0.759 27 L CB 0.369 42.152 42.059 -0.459 0.000 0.914 27 L HN 0.563 8.282 8.230 -0.625 0.135 0.439 28 D N -5.505 114.386 120.400 -0.848 0.000 3.703 28 D HA 0.138 4.203 4.640 -0.958 0.000 0.315 28 D C -1.785 174.129 176.300 -0.644 0.000 1.464 28 D CA -0.457 53.127 54.000 -0.693 0.000 0.982 28 D CB 2.726 43.509 40.800 -0.028 0.000 1.391 28 D HN -0.734 7.096 8.370 -0.901 0.000 0.625 29 R N -0.385 120.082 120.500 -0.056 0.000 2.633 29 R HA 0.124 4.299 4.340 -0.495 -0.132 0.256 29 R C -2.262 174.040 176.300 0.004 0.000 1.131 29 R CA -0.029 55.921 56.100 -0.251 0.000 0.994 29 R CB 2.683 32.723 30.300 -0.433 0.000 1.261 29 R HN 0.086 8.474 8.270 0.197 0.000 0.446 30 R N 4.490 124.953 120.500 -0.061 0.000 2.561 30 R HA 0.306 4.592 4.340 -0.090 0.000 0.266 30 R C -2.561 173.667 176.300 -0.120 0.000 1.091 30 R CA -0.900 55.117 56.100 -0.137 0.000 0.927 30 R CB 3.150 33.240 30.300 -0.350 0.000 1.240 30 R HN 0.263 8.486 8.270 -0.078 0.000 0.449 31 V N 3.369 123.234 119.914 -0.081 0.000 2.547 31 V HA 0.177 4.281 4.120 -0.027 0.000 0.299 31 V C -1.130 174.926 176.094 -0.063 0.000 1.040 31 V CA -0.931 61.343 62.300 -0.043 0.000 0.913 31 V CB 1.615 33.436 31.823 -0.003 0.000 0.992 31 V HN 0.274 8.421 8.190 -0.072 0.000 0.449 32 V N 7.178 127.062 119.914 -0.050 0.000 2.817 32 V HA 0.222 4.310 4.120 -0.053 0.000 0.303 32 V C -0.799 175.277 176.094 -0.030 0.000 1.151 32 V CA -1.397 60.870 62.300 -0.055 0.000 0.929 32 V CB 1.796 33.566 31.823 -0.089 0.000 1.030 32 V HN -0.521 7.652 8.190 -0.029 0.000 0.427 33 K N 5.047 125.432 120.400 -0.025 0.000 3.467 33 K HA -0.311 4.000 4.320 -0.015 0.000 0.375 33 K C -0.317 176.281 176.600 -0.004 0.000 0.589 33 K CA 1.717 57.996 56.287 -0.014 0.000 1.651 33 K CB -0.712 31.780 32.500 -0.013 0.000 1.135 33 K HN 0.697 8.930 8.250 -0.029 0.000 0.459 34 G N -2.517 106.284 108.800 0.001 0.000 2.935 34 G HA2 -0.224 3.742 3.960 0.011 0.000 0.213 34 G HA3 -0.224 3.743 3.960 0.012 0.000 0.213 34 G C -0.437 174.477 174.900 0.023 0.000 0.984 34 G CA -0.380 44.727 45.100 0.012 0.000 0.790 34 G HN -0.051 8.096 8.290 -0.002 0.141 0.538 35 K N 0.347 120.762 120.400 0.024 0.000 2.829 35 K HA 0.016 4.363 4.320 0.045 0.000 0.302 35 K C -1.340 175.297 176.600 0.062 0.000 1.028 35 K CA -0.590 55.722 56.287 0.042 0.000 1.054 35 K CB 1.010 33.533 32.500 0.038 0.000 1.279 35 K HN -0.724 7.534 8.250 0.014 0.000 0.485 36 V N -1.626 118.344 119.914 0.093 0.000 2.851 36 V HA 0.186 4.374 4.120 0.113 0.000 0.307 36 V C -2.446 173.768 176.094 0.201 0.000 1.129 36 V CA -0.645 61.744 62.300 0.149 0.000 0.932 36 V CB 3.319 35.267 31.823 0.209 0.000 1.024 36 V HN -0.051 8.193 8.190 0.090 0.000 0.426 37 E N 2.656 122.996 120.200 0.232 0.000 2.321 37 E HA 0.583 5.352 4.350 0.358 -0.204 0.281 37 E C -2.237 174.613 176.600 0.417 0.000 0.910 37 E CA -1.385 55.217 56.400 0.337 0.000 0.770 37 E CB 3.574 33.442 29.700 0.281 0.000 1.225 37 E HN 0.064 8.512 8.360 0.147 0.000 0.417 38 Y N 1.920 122.341 120.300 0.202 0.000 2.364 38 Y HA 0.235 4.842 4.550 0.096 0.000 0.340 38 Y C -0.979 174.704 175.900 -0.361 0.000 0.975 38 Y CA -0.926 57.167 58.100 -0.012 0.000 1.089 38 Y CB 2.367 40.751 38.460 -0.126 0.000 1.192 38 Y HN 0.296 8.871 8.280 0.492 0.000 0.454 39 L N 2.659 123.274 121.223 -1.012 0.000 2.490 39 L HA -0.004 3.393 4.340 -1.573 0.000 0.274 39 L C -1.416 174.971 176.870 -0.804 0.000 1.201 39 L CA 0.536 54.472 54.840 -1.506 0.000 0.869 39 L CB 0.609 41.382 42.059 -2.143 0.000 1.123 39 L HN 0.496 8.021 8.230 -1.175 0.000 0.484 40 L N 4.310 125.092 121.223 -0.736 0.000 2.464 40 L HA 0.195 4.098 4.340 -0.728 0.000 0.266 40 L C -1.436 174.741 176.870 -1.155 0.000 0.965 40 L CA -1.367 52.929 54.840 -0.906 0.000 0.833 40 L CB 3.667 45.051 42.059 -1.124 0.000 1.296 40 L HN -0.056 7.775 8.230 -0.664 0.000 0.405 41 K N 3.114 123.009 120.400 -0.842 0.000 2.312 41 K HA 0.177 4.205 4.320 -0.487 0.000 0.287 41 K C -1.176 175.045 176.600 -0.633 0.000 1.062 41 K CA -0.926 55.005 56.287 -0.593 0.000 0.934 41 K CB 0.714 33.031 32.500 -0.304 0.000 1.027 41 K HN -0.250 7.597 8.250 -0.672 0.000 0.478 42 W N 5.149 126.430 121.300 -0.032 0.000 2.433 42 W HA 0.224 4.883 4.660 -0.001 0.000 0.315 42 W C 0.104 176.693 176.519 0.117 0.000 1.087 42 W CA -1.830 55.519 57.345 0.006 0.000 1.205 42 W CB 1.347 30.742 29.460 -0.107 0.000 1.288 42 W HN 0.168 8.280 8.180 -0.113 0.000 0.504 43 K N 3.893 124.493 120.400 0.333 0.000 2.382 43 K HA -0.245 4.186 4.320 0.185 0.000 0.275 43 K C 1.828 178.655 176.600 0.378 0.000 1.009 43 K CA 1.221 57.666 56.287 0.263 0.000 0.970 43 K CB 0.766 33.374 32.500 0.180 0.000 0.934 43 K HN 0.150 8.593 8.250 0.323 0.000 0.479 44 G N 5.834 114.773 108.800 0.231 0.000 2.708 44 G HA2 -0.349 3.686 3.960 0.126 0.000 0.229 44 G HA3 -0.349 3.645 3.960 0.058 0.000 0.229 44 G C -0.527 174.433 174.900 0.099 0.000 1.236 44 G CA 0.574 45.755 45.100 0.136 0.000 0.749 44 G HN 0.553 8.940 8.290 0.161 0.000 0.515 45 F N 3.286 123.311 119.950 0.125 0.000 2.484 45 F HA -0.024 4.553 4.527 0.083 0.000 0.360 45 F C -0.093 175.770 175.800 0.105 0.000 1.101 45 F CA -1.203 56.866 58.000 0.115 0.000 1.251 45 F CB 0.593 39.678 39.000 0.141 0.000 1.132 45 F HN -0.430 8.290 8.300 0.868 0.102 0.570 46 S N 2.382 118.208 115.700 0.210 0.000 2.558 46 S HA -0.165 4.370 4.470 0.108 0.000 0.291 46 S C 0.953 175.652 174.600 0.164 0.000 1.306 46 S CA -0.144 58.141 58.200 0.142 0.000 1.056 46 S CB 0.899 64.156 63.200 0.095 0.000 0.836 46 S HN -0.081 8.325 8.310 0.159 0.000 0.504 47 D N 3.124 123.590 120.400 0.110 0.000 2.182 47 D HA -0.316 4.380 4.640 0.092 0.000 0.201 47 D C 1.849 178.204 176.300 0.092 0.000 0.986 47 D CA 2.698 56.750 54.000 0.086 0.000 0.847 47 D CB -0.451 40.375 40.800 0.043 0.000 0.942 47 D HN 0.520 8.941 8.370 0.086 0.000 0.467 48 E N -0.899 119.356 120.200 0.091 0.000 2.160 48 E HA -0.287 4.108 4.350 0.076 0.000 0.195 48 E C 1.091 177.758 176.600 0.111 0.000 0.991 48 E CA 1.927 58.379 56.400 0.087 0.000 0.810 48 E CB -0.504 29.239 29.700 0.073 0.000 0.742 48 E HN 0.080 8.466 8.360 0.086 0.026 0.466 49 D N -0.655 119.833 120.400 0.146 0.000 2.841 49 D HA -0.021 4.693 4.640 0.124 0.000 0.244 49 D C -1.044 175.374 176.300 0.196 0.000 1.228 49 D CA -0.517 53.579 54.000 0.161 0.000 0.872 49 D CB -1.075 39.849 40.800 0.208 0.000 1.082 49 D HN -0.419 7.899 8.370 0.158 0.147 0.457 50 N N -0.592 118.211 118.700 0.172 0.000 2.518 50 N HA -0.222 4.647 4.740 0.216 0.000 0.266 50 N C -0.583 175.062 175.510 0.226 0.000 1.196 50 N CA 1.556 54.712 53.050 0.176 0.000 0.947 50 N CB 0.931 39.474 38.487 0.094 0.000 1.098 50 N HN -0.346 7.993 8.380 0.139 0.125 0.450 51 T N 3.563 118.286 114.554 0.282 0.000 3.395 51 T HA 0.199 4.772 4.350 0.372 0.000 0.330 51 T C -1.444 173.447 174.700 0.318 0.000 1.076 51 T CA -1.027 61.261 62.100 0.312 0.000 1.070 51 T CB 1.476 70.448 68.868 0.174 0.000 1.119 51 T HN 0.239 8.654 8.240 0.291 0.000 0.462 52 W N 7.569 128.930 121.300 0.103 0.000 2.485 52 W HA -0.013 4.868 4.660 0.094 -0.165 0.315 52 W C -0.467 176.116 176.519 0.108 0.000 1.304 52 W CA -1.236 56.161 57.345 0.087 0.000 1.345 52 W CB -0.536 28.939 29.460 0.026 0.000 1.368 52 W HN 0.182 8.866 8.180 0.840 0.000 0.497 53 E N 3.812 124.196 120.200 0.305 0.000 2.242 53 E HA 0.399 4.860 4.350 0.186 0.000 0.275 53 E C -1.735 174.993 176.600 0.215 0.000 1.002 53 E CA -3.428 53.111 56.400 0.231 0.000 0.841 53 E CB 0.612 30.458 29.700 0.244 0.000 1.109 53 E HN -0.394 8.126 8.360 0.267 0.000 0.394 54 P HA 0.164 4.963 4.420 0.176 -0.274 0.265 54 P C 0.792 178.169 177.300 0.129 0.000 1.193 54 P CA -0.221 62.966 63.100 0.145 0.000 0.765 54 P CB 0.670 32.425 31.700 0.092 0.000 0.823 55 E N 5.563 125.854 120.200 0.151 0.000 2.097 55 E HA -0.534 3.801 4.350 -0.024 0.000 0.196 55 E C 0.688 177.297 176.600 0.015 0.000 1.000 55 E CA 3.500 59.928 56.400 0.048 0.000 0.804 55 E CB 0.011 29.747 29.700 0.061 0.000 0.740 55 E HN -0.215 8.272 8.360 0.212 0.000 0.454 56 E N -3.675 116.550 120.200 0.041 0.000 2.085 56 E HA -0.305 4.055 4.350 0.016 0.000 0.194 56 E C 0.706 177.320 176.600 0.023 0.000 0.994 56 E CA 2.121 58.537 56.400 0.027 0.000 0.801 56 E CB -0.467 29.253 29.700 0.034 0.000 0.743 56 E HN 0.436 8.828 8.360 0.065 0.007 0.453 57 N N -1.926 116.794 118.700 0.034 0.000 2.188 57 N HA -0.127 4.629 4.740 0.026 0.000 0.184 57 N C 0.616 176.147 175.510 0.035 0.000 1.018 57 N CA 1.215 54.285 53.050 0.033 0.000 0.858 57 N CB 0.241 38.752 38.487 0.040 0.000 0.989 57 N HN -0.846 7.474 8.380 0.046 0.088 0.426 58 L N -1.125 120.117 121.223 0.031 0.000 2.559 58 L HA -0.140 4.234 4.340 0.056 0.000 0.274 58 L C -0.960 175.910 176.870 -0.001 0.000 1.205 58 L CA 0.474 55.325 54.840 0.018 0.000 0.907 58 L CB 0.073 42.110 42.059 -0.037 0.000 1.153 58 L HN -0.684 7.475 8.230 0.033 0.091 0.490 59 D N 1.314 121.722 120.400 0.014 0.000 3.123 59 D HA 0.045 4.683 4.640 -0.003 0.000 0.305 59 D C -0.663 175.633 176.300 -0.006 0.000 1.373 59 D CA -0.135 53.868 54.000 0.006 0.000 0.889 59 D CB -0.875 39.938 40.800 0.021 0.000 1.070 59 D HN 0.124 8.516 8.370 0.036 0.000 0.494 60 C N -2.411 116.871 119.300 -0.031 0.000 3.319 60 C HA 0.418 4.861 4.460 -0.028 0.000 0.200 60 C C -1.157 173.793 174.990 -0.067 0.000 1.332 60 C CA -3.507 55.486 59.018 -0.042 0.000 1.170 60 C CB 0.356 28.069 27.740 -0.045 0.000 1.855 60 C HN -0.290 7.842 8.230 -0.045 0.070 0.593 61 P HA -0.244 4.116 4.420 -0.099 0.000 0.218 61 P C 0.630 177.898 177.300 -0.052 0.000 1.148 61 P CA 2.274 65.335 63.100 -0.066 0.000 0.822 61 P CB -0.136 31.539 31.700 -0.042 0.000 0.784 62 D N -2.450 117.928 120.400 -0.037 0.000 2.123 62 D HA -0.219 4.411 4.640 -0.018 0.000 0.196 62 D C 2.211 178.496 176.300 -0.025 0.000 0.992 62 D CA 3.055 57.040 54.000 -0.025 0.000 0.833 62 D CB -0.226 40.563 40.800 -0.019 0.000 0.954 62 D HN 0.393 8.719 8.370 -0.034 0.023 0.455 63 L N -1.898 119.301 121.223 -0.041 0.000 2.046 63 L HA -0.425 3.901 4.340 -0.023 0.000 0.208 63 L C 1.996 178.854 176.870 -0.020 0.000 1.077 63 L CA 2.643 57.459 54.840 -0.040 0.000 0.747 63 L CB -0.295 41.718 42.059 -0.076 0.000 0.896 63 L HN -0.767 7.434 8.230 -0.050 0.000 0.432 64 I N -1.252 119.277 120.570 -0.068 0.000 2.127 64 I HA -0.567 3.577 4.170 -0.043 0.000 0.241 64 I C 2.041 178.196 176.117 0.063 0.000 1.075 64 I CA 2.298 63.561 61.300 -0.062 0.000 1.334 64 I CB -1.878 35.988 38.000 -0.222 0.000 1.040 64 I HN -0.781 7.297 8.210 -0.099 0.072 0.405 65 A N -1.582 121.248 122.820 0.018 0.000 1.948 65 A HA -0.386 3.952 4.320 0.030 0.000 0.220 65 A C 2.129 179.733 177.584 0.033 0.000 1.177 65 A CA 3.390 55.442 52.037 0.025 0.000 0.636 65 A CB -1.010 17.993 19.000 0.005 0.000 0.815 65 A HN -0.025 8.115 8.150 -0.016 0.000 0.449 66 E N -1.531 118.695 120.200 0.042 0.000 2.118 66 E HA -0.287 4.075 4.350 0.020 0.000 0.195 66 E C 2.089 178.742 176.600 0.087 0.000 0.992 66 E CA 2.732 59.159 56.400 0.045 0.000 0.804 66 E CB -0.269 29.452 29.700 0.036 0.000 0.741 66 E HN -0.426 7.842 8.360 0.031 0.111 0.458 67 F N 0.721 120.658 119.950 -0.022 0.000 2.098 67 F HA -0.267 4.247 4.527 -0.022 0.000 0.294 67 F C 1.523 177.312 175.800 -0.019 0.000 1.107 67 F CA 2.627 60.621 58.000 -0.011 0.000 1.234 67 F CB 0.295 39.312 39.000 0.028 0.000 1.002 67 F HN -0.534 7.788 8.300 0.245 0.125 0.472 68 L N -2.938 118.133 121.223 -0.254 0.000 2.376 68 L HA -0.329 3.579 4.340 -0.720 0.000 0.219 68 L C 2.263 178.991 176.870 -0.237 0.000 1.133 68 L CA 1.188 55.792 54.840 -0.394 0.000 0.816 68 L CB -2.135 39.805 42.059 -0.198 0.000 0.933 68 L HN -0.471 7.786 8.230 0.045 0.000 0.449 69 Q N -0.571 119.153 119.800 -0.126 0.000 2.135 69 Q HA -0.372 3.934 4.340 -0.056 0.000 0.204 69 Q C 1.360 177.307 176.000 -0.088 0.000 0.981 69 Q CA 3.572 59.331 55.803 -0.074 0.000 0.856 69 Q CB -0.138 28.580 28.738 -0.034 0.000 0.902 69 Q HN 0.037 8.114 8.270 -0.085 0.142 0.425 70 S N -2.122 113.505 115.700 -0.121 0.000 2.371 70 S HA -0.172 4.258 4.470 -0.066 0.000 0.221 70 S C 1.753 176.275 174.600 -0.130 0.000 1.036 70 S CA 2.391 60.529 58.200 -0.103 0.000 0.965 70 S CB -0.070 63.079 63.200 -0.085 0.000 0.845 70 S HN -0.640 7.569 8.310 -0.147 0.013 0.475 71 Q N 0.607 120.268 119.800 -0.232 0.000 2.224 71 Q HA -0.155 4.094 4.340 -0.151 0.000 0.203 71 Q C 1.271 177.196 176.000 -0.126 0.000 0.970 71 Q CA 1.511 57.180 55.803 -0.222 0.000 0.865 71 Q CB 0.168 28.664 28.738 -0.403 0.000 0.922 71 Q HN -0.671 7.400 8.270 -0.332 0.000 0.445 72 K N -1.077 119.256 120.400 -0.111 0.000 3.065 72 K HA -0.084 4.362 4.320 0.112 -0.058 0.355 72 K C 0.415 177.024 176.600 0.016 0.000 1.026 72 K CA 0.941 57.232 56.287 0.006 0.000 1.177 72 K CB 0.081 32.583 32.500 0.004 0.000 1.076 72 K HN -0.032 7.999 8.250 -0.159 0.123 0.456 73 T N -5.765 108.801 114.554 0.020 0.000 4.242 73 T HA -0.410 3.946 4.350 0.011 0.000 0.327 73 T C -0.746 173.963 174.700 0.014 0.000 0.837 73 T CA 1.801 63.907 62.100 0.010 0.000 1.949 73 T CB -1.694 67.172 68.868 -0.003 0.000 1.943 73 T HN 0.263 8.519 8.240 0.027 0.000 0.863 74 A N -2.826 120.013 122.820 0.032 0.000 2.270 74 A HA -0.119 4.208 4.320 0.011 0.000 0.166 74 A C -1.869 175.742 177.584 0.045 0.000 2.220 74 A CA -0.007 52.045 52.037 0.026 0.000 1.443 74 A CB 0.355 19.367 19.000 0.019 0.000 1.368 74 A HN -0.187 7.944 8.150 0.054 0.052 0.346 75 H N 0.765 119.816 119.070 -0.032 0.000 3.070 75 H HA -0.135 4.403 4.556 -0.030 0.000 0.313 75 H C 1.487 176.804 175.328 -0.017 0.000 0.997 75 H CA 2.225 58.255 56.048 -0.030 0.000 1.438 75 H CB 0.150 29.886 29.762 -0.044 0.000 1.455 75 H HN -0.417 7.809 8.280 0.146 0.142 0.575 76 E N 4.780 124.672 120.200 -0.513 0.000 4.584 76 E HA -0.327 3.807 4.350 -0.360 0.000 0.282 76 E C -0.934 175.569 176.600 -0.163 0.000 0.747 76 E CA 1.928 58.097 56.400 -0.385 0.000 1.563 76 E CB -0.302 29.152 29.700 -0.411 0.000 1.779 76 E HN 0.635 8.713 8.360 -0.470 0.000 0.408 77 T N -3.462 111.031 114.554 -0.102 0.000 3.946 77 T HA -0.332 3.997 4.350 -0.034 0.000 0.356 77 T C -1.028 173.644 174.700 -0.047 0.000 0.758 77 T CA 1.611 63.680 62.100 -0.053 0.000 1.911 77 T CB -0.940 67.903 68.868 -0.042 0.000 1.835 77 T HN -0.077 7.955 8.240 -0.097 0.150 0.807 78 D N -0.569 119.802 120.400 -0.049 0.000 4.449 78 D HA 0.147 4.771 4.640 -0.026 0.000 0.298 78 D C -0.241 176.046 176.300 -0.022 0.000 1.684 78 D CA -0.461 53.519 54.000 -0.035 0.000 0.981 78 D CB 1.079 41.854 40.800 -0.042 0.000 1.459 78 D HN -0.220 8.111 8.370 -0.056 0.006 0.673 79 K N 1.313 121.702 120.400 -0.018 0.000 3.065 79 K HA 0.153 4.471 4.320 -0.003 0.000 0.355 79 K C 0.338 176.940 176.600 0.004 0.000 1.026 79 K CA 0.141 56.425 56.287 -0.005 0.000 1.177 79 K CB 0.116 32.615 32.500 -0.002 0.000 1.076 79 K HN 0.272 8.508 8.250 -0.022 0.000 0.456 80 S N 0.000 115.709 115.700 0.014 0.000 2.498 80 S HA 0.000 4.489 4.470 0.032 0.000 0.327 80 S CA 0.000 58.219 58.200 0.032 0.000 1.107 80 S CB 0.000 63.232 63.200 0.053 0.000 0.593 80 S HN 0.000 8.317 8.310 0.012 0.000 0.517