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 1co0_1_A DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKSD 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 4 Q HA 0.000 4.366 4.340 0.043 0.000 0.214 4 Q C 0.000 176.037 176.000 0.062 0.000 1.003 4 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 4 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 5 S N 1.744 117.500 115.700 0.093 0.000 2.651 5 S HA 0.402 4.883 4.470 0.017 0.000 0.291 5 S C -1.940 172.681 174.600 0.035 0.000 1.141 5 S CA -1.474 56.763 58.200 0.062 0.000 1.027 5 S CB 1.403 64.652 63.200 0.081 0.000 1.043 5 S HN -0.045 8.338 8.310 0.122 0.000 0.530 6 P HA 0.104 4.060 4.420 -0.773 0.000 0.249 6 P C -1.950 174.654 177.300 -1.161 0.000 1.229 6 P CA 0.017 62.733 63.100 -0.640 0.000 0.788 6 P CB 0.667 32.147 31.700 -0.366 0.000 1.072 7 Y N -5.568 114.735 120.300 0.005 0.000 2.915 7 Y HA -0.301 4.249 4.550 -0.000 0.000 0.172 7 Y C -1.503 174.395 175.900 -0.004 0.000 1.611 7 Y CA -1.462 56.638 58.100 0.001 0.000 0.967 7 Y CB -2.939 35.522 38.460 0.001 0.000 1.533 7 Y HN -0.313 7.879 8.280 0.001 0.089 0.340 8 S N 2.894 118.584 115.700 -0.016 0.000 2.499 8 S HA 0.077 4.537 4.470 -0.017 0.000 0.238 8 S C -0.434 174.166 174.600 -0.000 0.000 1.205 8 S CA -0.405 57.775 58.200 -0.033 0.000 1.203 8 S CB 0.290 63.437 63.200 -0.089 0.000 0.954 8 S HN -0.157 8.146 8.310 -0.012 0.000 0.484 9 A N 2.334 125.175 122.820 0.036 0.000 1.864 9 A HA -0.003 4.323 4.320 0.009 0.000 0.213 9 A C 0.541 178.133 177.584 0.014 0.000 1.266 9 A CA 0.639 52.689 52.037 0.022 0.000 0.612 9 A CB 0.073 19.094 19.000 0.035 0.000 0.940 9 A HN -0.050 8.091 8.150 0.076 0.055 0.463 10 A N -1.253 121.582 122.820 0.026 0.000 2.291 10 A HA 0.313 4.634 4.320 0.003 0.000 0.311 10 A C -0.346 177.249 177.584 0.019 0.000 1.224 10 A CA -0.555 51.491 52.037 0.014 0.000 0.821 10 A CB 0.355 19.364 19.000 0.014 0.000 1.172 10 A HN -0.137 8.038 8.150 0.043 0.000 0.494 11 M N 1.147 120.749 119.600 0.002 0.000 6.835 11 M HA -0.595 3.877 4.480 -0.013 0.000 0.128 11 M C -0.963 175.347 176.300 0.017 0.000 0.523 11 M CA 1.654 56.956 55.300 0.003 0.000 1.223 11 M CB -0.066 32.542 32.600 0.014 0.000 0.771 11 M HN 0.857 9.141 8.290 -0.009 0.000 0.249 12 A N -1.703 121.156 122.820 0.065 0.000 2.202 12 A HA -0.323 4.144 4.320 0.245 0.000 0.597 12 A C -0.585 177.070 177.584 0.119 0.000 0.318 12 A CA 0.368 52.488 52.037 0.137 0.000 0.265 12 A CB -0.125 18.916 19.000 0.069 0.000 3.467 12 A HN 0.003 8.156 8.150 0.065 0.036 0.477 13 E N 1.018 121.329 120.200 0.186 0.000 3.657 13 E HA -0.446 3.983 4.350 0.132 0.000 0.292 13 E C -1.058 175.589 176.600 0.079 0.000 1.536 13 E CA 1.544 58.028 56.400 0.140 0.000 2.225 13 E CB -0.511 29.287 29.700 0.163 0.000 1.996 13 E HN 0.195 8.710 8.360 0.258 0.000 0.444 14 Q N 2.763 122.608 119.800 0.075 0.000 2.297 14 Q HA -0.015 4.353 4.340 0.046 0.000 0.265 14 Q C -0.583 175.450 176.000 0.055 0.000 0.904 14 Q CA -0.596 55.243 55.803 0.060 0.000 0.969 14 Q CB -0.132 28.649 28.738 0.070 0.000 1.115 14 Q HN 0.010 8.333 8.270 0.088 0.000 0.433 15 R N -0.019 120.495 120.500 0.024 0.000 1.602 15 R HA -0.423 3.846 4.340 -0.118 0.000 0.389 15 R C -1.010 175.327 176.300 0.061 0.000 1.286 15 R CA 1.132 57.207 56.100 -0.042 0.000 1.170 15 R CB -1.609 28.663 30.300 -0.047 0.000 3.387 15 R HN -0.434 7.752 8.270 0.026 0.099 0.484 16 H N 0.479 119.575 119.070 0.043 0.000 2.672 16 H HA -0.316 4.275 4.556 0.058 0.000 0.325 16 H C 0.471 175.872 175.328 0.122 0.000 1.158 16 H CA 0.183 56.276 56.048 0.075 0.000 1.134 16 H CB -0.803 29.004 29.762 0.074 0.000 1.553 16 H HN 0.594 8.796 8.280 -0.129 0.000 0.419 17 Q N -0.926 118.995 119.800 0.202 0.000 2.268 17 Q HA -0.470 3.966 4.340 0.160 0.000 0.210 17 Q C 1.450 177.558 176.000 0.179 0.000 0.988 17 Q CA 3.638 59.539 55.803 0.164 0.000 0.883 17 Q CB -0.058 28.747 28.738 0.112 0.000 0.911 17 Q HN 0.164 8.526 8.270 0.153 0.000 0.430 18 E N -0.537 119.771 120.200 0.181 0.000 2.070 18 E HA -0.386 4.018 4.350 0.091 0.000 0.197 18 E C 2.173 178.892 176.600 0.198 0.000 1.004 18 E CA 2.937 59.421 56.400 0.140 0.000 0.805 18 E CB -0.865 28.899 29.700 0.107 0.000 0.744 18 E HN 0.058 8.494 8.360 0.190 0.038 0.451 19 W N -0.753 120.608 121.300 0.102 0.000 2.418 19 W HA -0.220 4.593 4.660 0.254 0.000 0.292 19 W C 1.683 178.360 176.519 0.264 0.000 1.213 19 W CA 2.791 60.261 57.345 0.209 0.000 1.283 19 W CB 0.550 30.082 29.460 0.121 0.000 1.119 19 W HN -0.406 8.033 8.180 0.431 0.000 0.542 20 L N -2.601 118.864 121.223 0.403 0.000 2.056 20 L HA -0.322 4.163 4.340 0.241 0.000 0.207 20 L C 2.620 179.559 176.870 0.115 0.000 1.078 20 L CA 2.304 57.283 54.840 0.232 0.000 0.749 20 L CB -1.355 40.811 42.059 0.179 0.000 0.901 20 L HN -0.771 7.627 8.230 0.391 0.065 0.433 21 R N -1.222 119.350 120.500 0.121 0.000 2.127 21 R HA -0.314 4.049 4.340 0.037 0.000 0.238 21 R C 2.727 179.048 176.300 0.035 0.000 1.134 21 R CA 2.860 58.998 56.100 0.064 0.000 0.975 21 R CB -0.433 29.910 30.300 0.073 0.000 0.865 21 R HN 0.661 8.904 8.270 0.157 0.122 0.447 22 F N -3.253 116.633 119.950 -0.106 0.000 2.789 22 F HA 0.017 4.439 4.527 -0.175 0.000 0.300 22 F C -0.295 175.390 175.800 -0.191 0.000 1.132 22 F CA 1.280 59.161 58.000 -0.198 0.000 1.404 22 F CB 0.214 39.012 39.000 -0.336 0.000 1.114 22 F HN -0.700 7.606 8.300 0.214 0.123 0.584 23 V N 0.824 120.414 119.914 -0.541 0.000 2.436 23 V HA -0.190 3.366 4.120 -0.940 0.000 0.240 23 V C 1.231 177.141 176.094 -0.307 0.000 1.040 23 V CA 1.906 63.876 62.300 -0.549 0.000 1.052 23 V CB 0.130 31.861 31.823 -0.154 0.000 0.707 23 V HN -0.178 7.694 8.190 -0.174 0.214 0.469 24 D N 0.129 120.432 120.400 -0.161 0.000 2.123 24 D HA -0.274 4.322 4.640 -0.073 0.000 0.196 24 D C 2.701 178.927 176.300 -0.124 0.000 0.992 24 D CA 3.840 57.782 54.000 -0.097 0.000 0.833 24 D CB 0.203 40.976 40.800 -0.044 0.000 0.954 24 D HN -0.206 8.097 8.370 -0.112 0.000 0.455 25 L N -1.143 119.985 121.223 -0.158 0.000 2.156 25 L HA -0.210 4.070 4.340 -0.099 0.000 0.208 25 L C 2.010 178.735 176.870 -0.240 0.000 1.095 25 L CA 2.634 57.384 54.840 -0.150 0.000 0.770 25 L CB -0.066 41.923 42.059 -0.117 0.000 0.914 25 L HN -0.763 7.363 8.230 -0.162 0.006 0.439 26 L N -1.068 119.903 121.223 -0.420 0.000 1.950 26 L HA -0.426 3.484 4.340 -0.717 0.000 0.210 26 L C 1.756 178.365 176.870 -0.435 0.000 1.079 26 L CA 3.382 57.788 54.840 -0.722 0.000 0.754 26 L CB -1.046 40.369 42.059 -1.074 0.000 0.889 26 L HN -0.664 7.165 8.230 -0.463 0.123 0.433 27 K N -1.748 118.618 120.400 -0.057 0.000 2.090 27 K HA -0.583 3.988 4.320 0.419 0.000 0.218 27 K C 2.455 179.106 176.600 0.085 0.000 1.055 27 K CA 3.221 59.618 56.287 0.184 0.000 0.941 27 K CB -1.069 31.472 32.500 0.069 0.000 0.722 27 K HN -0.274 7.914 8.250 -0.104 0.000 0.458 28 N N -0.777 117.925 118.700 0.003 0.000 2.036 28 N HA -0.297 4.455 4.740 0.020 0.000 0.195 28 N C 2.505 178.034 175.510 0.032 0.000 1.037 28 N CA 2.913 55.968 53.050 0.009 0.000 0.855 28 N CB -0.444 38.031 38.487 -0.020 0.000 1.033 28 N HN -0.629 7.728 8.380 -0.036 0.001 0.423 29 A N -0.556 122.270 122.820 0.011 0.000 2.132 29 A HA 0.021 4.382 4.320 0.069 0.000 0.213 29 A C 2.112 179.831 177.584 0.225 0.000 1.154 29 A CA 1.849 53.926 52.037 0.067 0.000 0.753 29 A CB -0.377 18.623 19.000 0.001 0.000 0.826 29 A HN -0.270 7.849 8.150 -0.053 0.000 0.469 30 Y N -0.851 119.470 120.300 0.034 0.000 2.483 30 Y HA -0.026 4.159 4.550 -0.608 0.000 0.291 30 Y C 1.707 177.544 175.900 -0.105 0.000 1.143 30 Y CA 1.262 59.233 58.100 -0.214 0.000 1.289 30 Y CB -0.481 37.823 38.460 -0.260 0.000 0.983 30 Y HN 0.643 8.723 8.280 0.097 0.259 0.556 31 Q N -2.931 116.967 119.800 0.163 0.000 2.084 31 Q HA -0.192 4.180 4.340 0.053 0.000 0.202 31 Q C -0.130 175.949 176.000 0.132 0.000 0.978 31 Q CA 1.681 57.542 55.803 0.097 0.000 0.844 31 Q CB 0.232 29.014 28.738 0.073 0.000 0.898 31 Q HN -0.288 8.026 8.270 0.160 0.052 0.426 32 N N -2.518 116.297 118.700 0.191 0.000 3.245 32 N HA 0.155 4.979 4.740 0.140 0.000 0.333 32 N C -0.976 174.688 175.510 0.256 0.000 1.403 32 N CA -0.697 52.456 53.050 0.172 0.000 0.648 32 N CB 2.132 40.677 38.487 0.097 0.000 1.572 32 N HN -0.681 7.824 8.380 0.208 0.000 0.516 33 D N -1.511 118.942 120.400 0.088 0.000 2.340 33 D HA 0.102 4.602 4.640 -0.234 0.000 0.217 33 D C 0.921 177.116 176.300 -0.175 0.000 1.081 33 D CA 1.204 55.144 54.000 -0.100 0.000 0.842 33 D CB -0.450 40.310 40.800 -0.066 0.000 0.934 33 D HN 0.231 8.637 8.370 0.060 0.000 0.511 34 L N -0.978 120.230 121.223 -0.025 0.000 2.456 34 L HA -0.219 4.087 4.340 -0.058 0.000 0.224 34 L C 0.449 177.283 176.870 -0.059 0.000 1.148 34 L CA 1.697 56.515 54.840 -0.035 0.000 0.825 34 L CB -0.866 41.202 42.059 0.016 0.000 0.937 34 L HN -0.346 7.856 8.230 0.070 0.070 0.450 35 H N -3.778 115.272 119.070 -0.034 0.000 2.582 35 H HA 0.041 4.466 4.556 -0.220 0.000 0.269 35 H C 0.871 176.169 175.328 -0.050 0.000 0.962 35 H CA 1.562 57.529 56.048 -0.135 0.000 1.230 35 H CB 0.176 29.831 29.762 -0.179 0.000 1.445 35 H HN -0.538 7.618 8.280 -0.096 0.066 0.528 36 L N 1.214 122.009 121.223 -0.714 0.000 2.141 36 L HA -0.024 4.232 4.340 -0.141 0.000 0.209 36 L C -0.568 176.217 176.870 -0.141 0.000 1.094 36 L CA 4.393 59.025 54.840 -0.346 0.000 0.763 36 L CB -2.516 39.301 42.059 -0.403 0.000 0.908 36 L HN -0.627 6.836 8.230 -1.102 0.105 0.437 37 P HA -0.200 4.181 4.420 -0.065 0.000 0.216 37 P C 0.992 178.260 177.300 -0.054 0.000 1.153 37 P CA 2.869 65.922 63.100 -0.077 0.000 0.844 37 P CB -0.421 31.235 31.700 -0.073 0.000 0.787 38 L N -2.760 118.431 121.223 -0.055 0.000 2.095 38 L HA -0.130 4.191 4.340 -0.031 0.000 0.204 38 L C 2.099 178.969 176.870 -0.001 0.000 1.080 38 L CA 2.472 57.293 54.840 -0.031 0.000 0.759 38 L CB 0.128 42.160 42.059 -0.046 0.000 0.914 38 L HN -0.639 7.460 8.230 -0.076 0.085 0.439 39 L N -3.919 117.319 121.223 0.025 0.000 2.450 39 L HA -0.284 4.121 4.340 0.108 0.000 0.224 39 L C 0.294 177.185 176.870 0.035 0.000 1.149 39 L CA 3.024 57.913 54.840 0.082 0.000 0.816 39 L CB -0.528 41.642 42.059 0.184 0.000 0.932 39 L HN 0.659 8.705 8.230 0.006 0.188 0.449 40 N N -1.330 117.372 118.700 0.004 0.000 2.606 40 N HA 0.073 4.960 4.740 -0.002 -0.148 0.208 40 N C 1.455 176.949 175.510 -0.025 0.000 1.046 40 N CA 2.381 55.426 53.050 -0.008 0.000 0.891 40 N CB 1.358 39.839 38.487 -0.010 0.000 1.344 40 N HN -0.662 7.541 8.380 -0.008 0.172 0.437 41 L N -4.857 116.348 121.223 -0.030 0.000 2.599 41 L HA 0.120 4.440 4.340 -0.034 0.000 0.230 41 L C 0.754 177.596 176.870 -0.046 0.000 1.141 41 L CA 1.710 56.529 54.840 -0.035 0.000 0.877 41 L CB 0.077 42.116 42.059 -0.033 0.000 1.009 41 L HN 0.202 8.292 8.230 -0.030 0.122 0.447 42 M N -3.252 116.316 119.600 -0.054 0.000 2.346 42 M HA -0.048 4.380 4.480 -0.087 0.000 0.417 42 M C -1.031 175.182 176.300 -0.145 0.000 1.015 42 M CA 0.660 55.911 55.300 -0.083 0.000 0.968 42 M CB 2.153 34.720 32.600 -0.054 0.000 1.859 42 M HN -0.249 7.936 8.290 -0.043 0.080 0.623 43 L N -1.975 119.175 121.223 -0.121 0.000 3.794 43 L HA 0.544 4.683 4.340 -0.335 0.000 0.185 43 L C -0.680 176.118 176.870 -0.119 0.000 1.179 43 L CA 0.694 55.422 54.840 -0.187 0.000 0.903 43 L CB 2.230 44.235 42.059 -0.090 0.000 1.582 43 L HN -0.655 7.531 8.230 -0.073 0.000 0.677 44 T N -1.906 112.614 114.554 -0.056 0.000 3.395 44 T HA 0.427 4.753 4.350 -0.039 0.000 0.330 44 T C -2.528 172.170 174.700 -0.003 0.000 1.076 44 T CA -1.978 60.104 62.100 -0.030 0.000 1.070 44 T CB 2.004 70.858 68.868 -0.022 0.000 1.119 44 T HN 0.115 8.338 8.240 -0.028 0.000 0.462 45 P HA 0.272 4.992 4.420 0.009 -0.294 0.214 45 P C 0.884 178.190 177.300 0.009 0.000 1.144 45 P CA 1.058 64.159 63.100 0.002 0.000 0.884 45 P CB 1.007 32.702 31.700 -0.009 0.000 0.784 46 D N -0.515 119.888 120.400 0.005 0.000 2.265 46 D HA -0.367 4.279 4.640 0.010 0.000 0.208 46 D C 1.359 177.670 176.300 0.018 0.000 0.977 46 D CA 3.806 57.812 54.000 0.010 0.000 0.871 46 D CB -0.301 40.502 40.800 0.005 0.000 0.925 46 D HN 0.536 8.905 8.370 -0.001 0.000 0.485 47 E N -1.028 119.185 120.200 0.021 0.000 2.338 47 E HA -0.293 4.113 4.350 0.031 -0.038 0.197 47 E C 1.793 178.421 176.600 0.046 0.000 1.007 47 E CA 2.047 58.467 56.400 0.033 0.000 0.849 47 E CB -0.957 28.763 29.700 0.034 0.000 0.774 47 E HN 0.042 8.350 8.360 0.014 0.061 0.506 48 R N -0.677 119.849 120.500 0.045 0.000 2.174 48 R HA -0.393 3.992 4.340 0.076 0.000 0.253 48 R C 2.308 178.639 176.300 0.051 0.000 1.165 48 R CA 3.323 59.456 56.100 0.056 0.000 0.984 48 R CB -0.478 29.847 30.300 0.042 0.000 0.873 48 R HN 0.729 8.827 8.270 0.035 0.193 0.456 49 E N -1.814 118.409 120.200 0.039 0.000 2.102 49 E HA -0.118 4.254 4.350 0.036 0.000 0.190 49 E C 1.612 178.236 176.600 0.039 0.000 0.971 49 E CA 2.249 58.670 56.400 0.035 0.000 0.821 49 E CB 0.154 29.870 29.700 0.027 0.000 0.777 49 E HN -0.512 7.845 8.360 0.034 0.024 0.460 50 A N 0.846 123.689 122.820 0.039 0.000 1.865 50 A HA -0.260 4.082 4.320 0.037 0.000 0.217 50 A C 1.971 179.587 177.584 0.054 0.000 1.191 50 A CA 3.114 55.176 52.037 0.042 0.000 0.623 50 A CB -0.710 18.314 19.000 0.040 0.000 0.826 50 A HN -0.648 7.443 8.150 0.036 0.080 0.444 51 L N -1.669 119.593 121.223 0.065 0.000 2.012 51 L HA -0.355 4.036 4.340 0.085 0.000 0.210 51 L C 1.999 178.910 176.870 0.069 0.000 1.073 51 L CA 3.495 58.382 54.840 0.079 0.000 0.748 51 L CB -0.302 41.817 42.059 0.099 0.000 0.891 51 L HN 0.691 8.979 8.230 0.065 -0.019 0.431 52 G N -3.869 104.968 108.800 0.061 0.000 2.469 52 G HA2 -0.391 3.600 3.960 0.052 0.000 0.219 52 G HA3 -0.391 3.597 3.960 0.046 0.000 0.219 52 G C 1.284 176.211 174.900 0.044 0.000 1.150 52 G CA 2.608 47.739 45.100 0.051 0.000 0.763 52 G HN -0.426 7.902 8.290 0.062 0.000 0.561 53 T N 2.155 116.734 114.554 0.043 0.000 3.051 53 T HA 0.036 4.406 4.350 0.033 0.000 0.255 53 T C 1.590 176.315 174.700 0.042 0.000 1.085 53 T CA 2.115 64.238 62.100 0.037 0.000 1.109 53 T CB -0.160 68.727 68.868 0.032 0.000 0.921 53 T HN -0.057 8.111 8.240 0.044 0.099 0.488 54 R N 2.754 123.285 120.500 0.052 0.000 2.062 54 R HA -0.263 4.108 4.340 0.051 0.000 0.229 54 R C 1.857 178.197 176.300 0.067 0.000 1.128 54 R CA 3.461 59.596 56.100 0.058 0.000 0.960 54 R CB -0.448 29.892 30.300 0.067 0.000 0.855 54 R HN 0.441 8.532 8.270 0.054 0.212 0.432 55 V N 0.479 120.438 119.914 0.075 0.000 2.446 55 V HA -0.257 3.923 4.120 0.099 0.000 0.244 55 V C 1.835 177.965 176.094 0.059 0.000 1.039 55 V CA 2.887 65.238 62.300 0.085 0.000 1.045 55 V CB -0.409 31.474 31.823 0.100 0.000 0.681 55 V HN 0.062 8.296 8.190 0.073 0.000 0.459 56 R N -0.854 119.674 120.500 0.047 0.000 2.154 56 R HA -0.288 4.203 4.340 0.027 -0.135 0.248 56 R C 2.444 178.760 176.300 0.027 0.000 1.155 56 R CA 2.919 59.038 56.100 0.032 0.000 0.979 56 R CB -0.853 29.464 30.300 0.029 0.000 0.869 56 R HN -0.499 7.801 8.270 0.051 0.000 0.452 57 I N -4.109 116.480 120.570 0.031 0.000 2.286 57 I HA -0.191 3.991 4.170 0.020 0.000 0.245 57 I C 1.278 177.410 176.117 0.024 0.000 1.104 57 I CA 3.382 64.697 61.300 0.026 0.000 1.397 57 I CB -0.837 37.181 38.000 0.029 0.000 1.072 57 I HN -0.658 7.548 8.210 0.038 0.027 0.417 58 V N 0.512 120.447 119.914 0.035 0.000 2.453 58 V HA -0.408 3.726 4.120 0.024 0.000 0.247 58 V C 2.086 178.186 176.094 0.010 0.000 1.048 58 V CA 2.563 64.881 62.300 0.031 0.000 1.049 58 V CB -1.618 30.241 31.823 0.060 0.000 0.672 58 V HN -0.380 7.752 8.190 0.046 0.086 0.457 59 E N 0.769 120.977 120.200 0.013 0.000 2.048 59 E HA -0.438 3.897 4.350 -0.026 0.000 0.202 59 E C 2.918 179.509 176.600 -0.015 0.000 1.021 59 E CA 3.695 60.090 56.400 -0.008 0.000 0.825 59 E CB -0.461 29.243 29.700 0.006 0.000 0.756 59 E HN 0.719 8.970 8.360 0.030 0.127 0.454 60 E N -1.856 118.341 120.200 -0.005 0.000 2.285 60 E HA -0.159 4.184 4.350 -0.012 0.000 0.194 60 E C 2.317 178.912 176.600 -0.008 0.000 0.997 60 E CA 1.532 57.928 56.400 -0.007 0.000 0.845 60 E CB -0.172 29.528 29.700 -0.000 0.000 0.782 60 E HN -0.412 7.950 8.360 0.004 0.000 0.491 61 L N 2.211 123.432 121.223 -0.004 0.000 2.013 61 L HA -0.353 3.986 4.340 -0.001 0.000 0.212 61 L C 2.114 178.976 176.870 -0.013 0.000 1.073 61 L CA 3.139 57.977 54.840 -0.003 0.000 0.753 61 L CB -0.169 41.893 42.059 0.004 0.000 0.890 61 L HN 0.303 8.297 8.230 0.001 0.237 0.432 62 L N -3.719 117.490 121.223 -0.023 0.000 2.141 62 L HA -0.329 3.993 4.340 -0.031 0.000 0.209 62 L C 1.956 178.807 176.870 -0.031 0.000 1.094 62 L CA 2.248 57.068 54.840 -0.035 0.000 0.763 62 L CB -0.055 41.970 42.059 -0.058 0.000 0.908 62 L HN -0.367 7.850 8.230 -0.024 -0.001 0.437 63 R N -2.116 118.368 120.500 -0.027 0.000 2.055 63 R HA -0.060 4.264 4.340 -0.026 0.000 0.228 63 R C 0.886 177.176 176.300 -0.016 0.000 1.143 63 R CA 0.559 56.645 56.100 -0.023 0.000 0.945 63 R CB 0.836 31.125 30.300 -0.020 0.000 0.841 63 R HN -0.685 7.436 8.270 -0.025 0.133 0.429 64 G N -1.932 106.861 108.800 -0.012 0.000 2.441 64 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.233 64 G HA3 -0.132 3.823 3.960 -0.009 0.000 0.233 64 G C -1.664 173.233 174.900 -0.005 0.000 1.703 64 G CA -0.147 44.948 45.100 -0.008 0.000 1.020 64 G HN 0.184 8.350 8.290 -0.011 0.118 0.600 65 E N 1.579 121.777 120.200 -0.003 0.000 1.436 65 E HA 0.040 4.389 4.350 -0.000 0.000 0.197 65 E C -0.923 175.679 176.600 0.002 0.000 2.076 65 E CA -0.104 56.295 56.400 -0.001 0.000 1.210 65 E CB 1.593 31.292 29.700 -0.002 0.000 1.259 65 E HN -0.766 7.592 8.360 -0.003 0.000 0.707 66 M N -5.120 114.482 119.600 0.003 0.000 2.841 66 M HA -0.365 4.234 4.480 0.007 -0.115 0.166 66 M C -2.292 174.013 176.300 0.008 0.000 0.667 66 M CA 1.579 56.883 55.300 0.006 0.000 0.619 66 M CB -0.229 32.376 32.600 0.008 0.000 2.253 66 M HN 0.383 8.674 8.290 0.003 0.000 0.313 67 S N -4.362 111.341 115.700 0.006 0.000 2.689 67 S HA 0.088 4.618 4.470 0.008 -0.055 0.274 67 S C -1.297 173.306 174.600 0.005 0.000 1.176 67 S CA -0.607 57.597 58.200 0.007 0.000 1.014 67 S CB 2.338 65.543 63.200 0.007 0.000 1.071 67 S HN -0.520 7.690 8.310 0.004 0.103 0.478 68 Q N 2.077 121.880 119.800 0.005 0.000 3.757 68 Q HA -0.035 4.308 4.340 0.004 0.000 0.107 68 Q C -1.323 174.679 176.000 0.004 0.000 0.637 68 Q CA 0.701 56.507 55.803 0.004 0.000 0.960 68 Q CB 0.896 29.635 28.738 0.003 0.000 1.491 68 Q HN 0.310 8.583 8.270 0.006 0.000 0.403 69 R N -1.314 119.188 120.500 0.004 0.000 3.932 69 R HA -0.334 4.009 4.340 0.005 0.000 0.318 69 R C -1.639 174.664 176.300 0.004 0.000 1.219 69 R CA 2.697 58.799 56.100 0.004 0.000 0.889 69 R CB -0.598 29.704 30.300 0.003 0.000 1.309 69 R HN 0.138 8.411 8.270 0.005 0.000 0.537 70 E N -5.480 114.723 120.200 0.005 0.000 1.669 70 E HA -0.045 4.308 4.350 0.005 0.000 0.205 70 E C -0.135 176.468 176.600 0.005 0.000 0.997 70 E CA 0.320 56.723 56.400 0.004 0.000 1.175 70 E CB 0.276 29.979 29.700 0.004 0.000 4.216 70 E HN -0.116 8.191 8.360 0.005 0.056 0.831 71 L N 0.372 121.598 121.223 0.005 0.000 2.127 71 L HA -0.133 4.210 4.340 0.005 0.000 0.203 71 L C 0.777 177.651 176.870 0.007 0.000 1.080 71 L CA 3.731 58.574 54.840 0.005 0.000 0.768 71 L CB -0.534 41.528 42.059 0.004 0.000 0.924 71 L HN -0.125 8.108 8.230 0.005 0.000 0.444 72 K N -2.093 118.311 120.400 0.008 0.000 2.113 72 K HA -0.354 4.186 4.320 0.011 -0.213 0.208 72 K C 1.863 178.469 176.600 0.010 0.000 1.047 72 K CA 2.954 59.247 56.287 0.010 0.000 0.928 72 K CB -0.904 31.601 32.500 0.009 0.000 0.716 72 K HN 0.229 8.565 8.250 0.007 -0.081 0.446 73 N N -0.830 117.875 118.700 0.009 0.000 2.182 73 N HA -0.210 4.536 4.740 0.010 0.000 0.186 73 N C 1.942 177.457 175.510 0.009 0.000 1.036 73 N CA 2.937 55.992 53.050 0.009 0.000 0.850 73 N CB -0.066 38.426 38.487 0.007 0.000 1.010 73 N HN -0.120 8.250 8.380 0.008 0.014 0.432 74 E N 0.354 120.558 120.200 0.008 0.000 2.219 74 E HA -0.372 3.983 4.350 0.007 0.000 0.198 74 E C 1.841 178.447 176.600 0.009 0.000 0.998 74 E CA 2.454 58.859 56.400 0.007 0.000 0.818 74 E CB -0.379 29.325 29.700 0.006 0.000 0.741 74 E HN -0.276 8.089 8.360 0.007 0.000 0.477 75 L N -3.156 118.073 121.223 0.010 0.000 2.093 75 L HA -0.206 4.140 4.340 0.011 0.000 0.208 75 L C 0.720 177.598 176.870 0.014 0.000 1.085 75 L CA 1.840 56.688 54.840 0.012 0.000 0.755 75 L CB 0.203 42.269 42.059 0.013 0.000 0.904 75 L HN 0.042 8.145 8.230 0.009 0.132 0.435 76 G N -5.727 103.082 108.800 0.014 0.000 2.613 76 G HA2 -0.126 3.842 3.960 0.013 0.000 0.199 76 G HA3 -0.126 3.844 3.960 0.017 0.000 0.199 76 G C -1.446 173.463 174.900 0.015 0.000 0.991 76 G CA -0.218 44.891 45.100 0.015 0.000 0.756 76 G HN -0.349 7.844 8.290 0.013 0.104 0.515 77 A N -1.488 121.342 122.820 0.016 0.000 1.891 77 A HA -0.092 4.236 4.320 0.014 0.000 0.233 77 A C -1.406 176.188 177.584 0.018 0.000 2.878 77 A CA 0.435 52.481 52.037 0.016 0.000 2.126 77 A CB -0.716 18.294 19.000 0.017 0.000 0.235 77 A HN -0.537 7.622 8.150 0.015 0.000 0.945 78 G N -1.689 107.121 108.800 0.016 0.000 2.833 78 G HA2 0.217 4.189 3.960 0.020 0.000 0.210 78 G HA3 0.217 4.203 3.960 0.016 -0.016 0.210 78 G C 0.341 175.250 174.900 0.015 0.000 1.139 78 G CA 0.231 45.341 45.100 0.017 0.000 0.771 78 G HN 0.968 9.166 8.290 0.014 0.101 0.535 79 I N 3.306 123.884 120.570 0.013 0.000 2.053 79 I HA -0.612 3.564 4.170 0.010 0.000 0.227 79 I C 0.899 177.024 176.117 0.012 0.000 1.017 79 I CA 3.695 65.002 61.300 0.011 0.000 1.315 79 I CB -0.663 37.343 38.000 0.010 0.000 1.036 79 I HN -0.666 7.551 8.210 0.012 0.000 0.386 80 A N -2.219 120.608 122.820 0.012 0.000 2.032 80 A HA -0.222 4.105 4.320 0.012 0.000 0.221 80 A C 1.377 178.971 177.584 0.016 0.000 1.165 80 A CA 3.554 55.599 52.037 0.013 0.000 0.645 80 A CB -1.544 17.464 19.000 0.013 0.000 0.807 80 A HN 0.371 8.528 8.150 0.012 0.000 0.453 81 T N 1.395 115.960 114.554 0.018 0.000 2.706 81 T HA -0.312 4.052 4.350 0.024 0.000 0.255 81 T C 1.733 176.445 174.700 0.021 0.000 1.048 81 T CA 4.192 66.305 62.100 0.022 0.000 1.153 81 T CB -0.556 68.326 68.868 0.024 0.000 0.865 81 T HN -0.173 7.978 8.240 0.017 0.099 0.414 82 I N -0.389 120.192 120.570 0.018 0.000 2.143 82 I HA -0.559 3.622 4.170 0.018 0.000 0.245 82 I C 1.826 177.952 176.117 0.015 0.000 1.068 82 I CA 4.194 65.504 61.300 0.016 0.000 1.326 82 I CB -1.081 36.927 38.000 0.013 0.000 1.028 82 I HN 1.007 8.965 8.210 0.018 0.262 0.412 83 T N -0.462 114.101 114.554 0.014 0.000 2.770 83 T HA -0.269 4.088 4.350 0.011 0.000 0.263 83 T C 2.602 177.311 174.700 0.014 0.000 1.039 83 T CA 2.918 65.025 62.100 0.012 0.000 1.142 83 T CB -0.111 68.764 68.868 0.010 0.000 0.868 83 T HN 0.238 8.483 8.240 0.013 0.003 0.435 84 R N 1.178 121.687 120.500 0.016 0.000 2.105 84 R HA -0.373 3.976 4.340 0.016 0.000 0.239 84 R C 2.167 178.480 176.300 0.021 0.000 1.135 84 R CA 3.242 59.352 56.100 0.018 0.000 0.967 84 R CB -0.155 30.157 30.300 0.020 0.000 0.861 84 R HN 0.304 8.385 8.270 0.016 0.200 0.442 85 G N -1.698 107.116 108.800 0.023 0.000 2.547 85 G HA2 -0.409 3.571 3.960 0.033 0.000 0.221 85 G HA3 -0.409 3.625 3.960 0.025 -0.059 0.221 85 G C 0.632 175.546 174.900 0.023 0.000 1.140 85 G CA 2.130 47.246 45.100 0.027 0.000 0.760 85 G HN 0.830 8.905 8.290 0.022 0.228 0.583 86 S N 0.974 116.685 115.700 0.018 0.000 2.351 86 S HA -0.344 4.135 4.470 0.015 0.000 0.220 86 S C 2.405 177.014 174.600 0.015 0.000 1.035 86 S CA 3.275 61.484 58.200 0.015 0.000 1.031 86 S CB -0.238 62.969 63.200 0.011 0.000 0.928 86 S HN -0.387 7.821 8.310 0.016 0.112 0.433 87 N N 1.731 120.440 118.700 0.015 0.000 2.258 87 N HA -0.288 4.458 4.740 0.011 0.000 0.187 87 N C 2.559 178.079 175.510 0.017 0.000 1.012 87 N CA 3.116 56.174 53.050 0.014 0.000 0.870 87 N CB -0.339 38.156 38.487 0.013 0.000 0.977 87 N HN -0.565 7.773 8.380 0.014 0.051 0.434 88 S N 2.032 117.746 115.700 0.022 0.000 2.407 88 S HA -0.360 4.127 4.470 0.028 0.000 0.235 88 S C 1.996 176.612 174.600 0.026 0.000 1.036 88 S CA 3.494 61.712 58.200 0.029 0.000 1.013 88 S CB -0.311 62.911 63.200 0.038 0.000 0.820 88 S HN 0.586 8.651 8.310 0.023 0.258 0.476 89 L N -0.229 121.008 121.223 0.023 0.000 2.189 89 L HA -0.281 4.171 4.340 0.026 -0.096 0.214 89 L C 2.298 179.176 176.870 0.013 0.000 1.097 89 L CA 2.654 57.506 54.840 0.020 0.000 0.764 89 L CB -0.325 41.744 42.059 0.016 0.000 0.900 89 L HN 0.224 8.328 8.230 0.022 0.140 0.436 90 K N 0.303 120.709 120.400 0.011 0.000 2.020 90 K HA -0.317 4.004 4.320 0.003 0.000 0.212 90 K C 1.104 177.702 176.600 -0.002 0.000 1.050 90 K CA 2.579 58.869 56.287 0.004 0.000 0.929 90 K CB -0.946 31.557 32.500 0.004 0.000 0.714 90 K HN 0.739 8.791 8.250 0.013 0.206 0.443 91 A N -2.420 120.398 122.820 -0.002 0.000 2.216 91 A HA -0.059 4.244 4.320 -0.029 0.000 0.214 91 A C -0.817 176.756 177.584 -0.017 0.000 1.160 91 A CA 0.171 52.197 52.037 -0.018 0.000 0.725 91 A CB 0.109 19.099 19.000 -0.018 0.000 0.784 91 A HN -0.185 7.968 8.150 0.005 0.000 0.472 92 A N -2.125 120.696 122.820 0.001 0.000 2.466 92 A HA 0.270 4.589 4.320 -0.002 0.000 0.284 92 A C -2.971 174.622 177.584 0.015 0.000 1.049 92 A CA -2.051 49.991 52.037 0.009 0.000 0.760 92 A CB 0.812 19.829 19.000 0.029 0.000 1.274 92 A HN -0.450 7.482 8.150 0.007 0.222 0.412 93 P HA 0.058 4.484 4.420 0.010 0.000 0.232 93 P C -1.338 175.973 177.300 0.017 0.000 1.738 93 P CA -0.487 62.620 63.100 0.011 0.000 0.948 93 P CB -1.682 30.022 31.700 0.006 0.000 1.943 94 V N -3.269 116.659 119.914 0.024 0.000 1.963 94 V HA -0.511 3.629 4.120 0.032 0.000 0.089 94 V C 0.566 176.682 176.094 0.036 0.000 0.495 94 V CA 1.577 63.894 62.300 0.028 0.000 1.412 94 V CB -1.603 30.231 31.823 0.018 0.000 1.645 94 V HN 0.307 8.432 8.190 0.025 0.080 0.889 95 E N -0.344 119.879 120.200 0.038 0.000 2.038 95 E HA -0.338 4.037 4.350 0.042 0.000 0.190 95 E C 1.043 177.689 176.600 0.077 0.000 0.967 95 E CA 2.200 58.627 56.400 0.045 0.000 0.816 95 E CB 0.166 29.884 29.700 0.030 0.000 0.784 95 E HN -0.001 8.282 8.360 0.031 0.095 0.456 96 L N -1.080 120.189 121.223 0.076 0.000 2.046 96 L HA -0.288 4.132 4.340 0.133 0.000 0.208 96 L C 2.098 179.095 176.870 0.210 0.000 1.077 96 L CA 3.480 58.393 54.840 0.122 0.000 0.747 96 L CB -0.549 41.547 42.059 0.063 0.000 0.896 96 L HN -0.017 8.243 8.230 0.050 0.000 0.432 97 R N -1.254 119.334 120.500 0.148 0.000 2.170 97 R HA -0.331 4.127 4.340 0.196 0.000 0.242 97 R C 1.806 178.171 176.300 0.109 0.000 1.145 97 R CA 2.692 58.877 56.100 0.142 0.000 0.984 97 R CB -1.361 28.984 30.300 0.075 0.000 0.869 97 R HN 0.405 8.730 8.270 0.101 0.005 0.455 98 Q N -0.682 119.179 119.800 0.100 0.000 2.135 98 Q HA -0.338 4.011 4.340 0.016 0.000 0.204 98 Q C 1.964 178.008 176.000 0.072 0.000 0.981 98 Q CA 2.859 58.699 55.803 0.061 0.000 0.856 98 Q CB -0.265 28.512 28.738 0.066 0.000 0.902 98 Q HN -0.199 7.966 8.270 0.102 0.166 0.425 99 W N 0.616 121.918 121.300 0.002 0.000 2.335 99 W HA -0.377 4.284 4.660 0.002 0.000 0.311 99 W C 1.198 177.718 176.519 0.001 0.000 1.213 99 W CA 3.459 60.805 57.345 0.003 0.000 1.274 99 W CB -0.466 28.998 29.460 0.007 0.000 1.148 99 W HN -0.033 8.239 8.180 0.356 0.122 0.498 100 L N -1.579 119.338 121.223 -0.510 0.000 2.043 100 L HA -0.548 2.601 4.340 -1.984 0.000 0.212 100 L C 2.760 179.271 176.870 -0.597 0.000 1.075 100 L CA 3.080 57.340 54.840 -0.966 0.000 0.752 100 L CB -0.332 41.548 42.059 -0.298 0.000 0.891 100 L HN -0.812 7.464 8.230 0.197 0.072 0.432 101 E N -2.443 117.569 120.200 -0.314 0.000 2.204 101 E HA -0.294 3.940 4.350 -0.193 0.000 0.194 101 E C 2.381 178.846 176.600 -0.224 0.000 0.989 101 E CA 3.018 59.293 56.400 -0.208 0.000 0.824 101 E CB -0.669 28.966 29.700 -0.108 0.000 0.756 101 E HN -0.361 7.782 8.360 -0.210 0.091 0.477 102 E N -0.758 119.283 120.200 -0.265 0.000 2.219 102 E HA -0.220 4.064 4.350 -0.109 0.000 0.198 102 E C 0.661 177.129 176.600 -0.220 0.000 0.998 102 E CA 2.611 58.895 56.400 -0.193 0.000 0.818 102 E CB -0.054 29.552 29.700 -0.158 0.000 0.741 102 E HN -0.533 7.493 8.360 -0.298 0.155 0.477 103 V N -7.859 111.846 119.914 -0.349 0.000 3.043 103 V HA 0.236 4.254 4.120 -0.171 0.000 0.357 103 V C -1.066 174.897 176.094 -0.218 0.000 1.372 103 V CA -0.161 61.981 62.300 -0.263 0.000 1.214 103 V CB 0.312 31.930 31.823 -0.342 0.000 1.224 103 V HN -0.473 7.259 8.190 -0.508 0.153 0.507 104 L N -0.663 120.444 121.223 -0.192 0.000 2.627 104 L HA 0.310 4.578 4.340 -0.121 0.000 0.253 104 L C -1.030 175.779 176.870 -0.101 0.000 1.042 104 L CA 1.431 56.187 54.840 -0.142 0.000 1.110 104 L CB 2.990 44.949 42.059 -0.166 0.000 2.151 104 L HN 0.330 8.252 8.230 -0.195 0.190 0.539 105 L N -5.094 116.069 121.223 -0.101 0.000 3.188 105 L HA 0.076 4.381 4.340 -0.059 0.000 0.327 105 L C 0.424 177.258 176.870 -0.060 0.000 1.009 105 L CA 0.988 55.787 54.840 -0.068 0.000 1.373 105 L CB 2.199 44.222 42.059 -0.060 0.000 2.331 105 L HN 0.374 8.382 8.230 -0.126 0.146 0.594 106 K N 0.072 120.429 120.400 -0.071 0.000 2.052 106 K HA -0.345 3.953 4.320 -0.037 0.000 0.215 106 K C 0.345 176.922 176.600 -0.038 0.000 1.053 106 K CA 2.867 59.124 56.287 -0.050 0.000 0.934 106 K CB 0.152 32.617 32.500 -0.059 0.000 0.717 106 K HN -0.083 7.984 8.250 -0.094 0.127 0.450 107 S N -4.870 110.802 115.700 -0.046 0.000 6.768 107 S HA 0.002 4.455 4.470 -0.028 0.000 0.077 107 S C -1.758 172.820 174.600 -0.036 0.000 1.316 107 S CA 0.413 58.594 58.200 -0.032 0.000 1.269 107 S CB 1.375 64.564 63.200 -0.019 0.000 1.717 107 S HN -0.443 7.828 8.310 -0.064 0.000 0.552 108 D N 0.000 120.380 120.400 -0.034 0.000 6.856 108 D HA 0.000 4.627 4.640 -0.022 0.000 0.175 108 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 108 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 108 D HN 0.000 8.352 8.370 -0.029 0.000 0.683