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 1qpu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTRNA DATA SEQUENCE YHQKYR 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 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 0.031 120.434 120.400 0.004 0.000 2.162 2 D HA 0.302 4.945 4.640 0.005 0.000 0.252 2 D C 0.175 176.482 176.300 0.011 0.000 1.095 2 D CA 1.757 55.761 54.000 0.006 0.000 0.928 2 D CB 1.581 42.384 40.800 0.005 0.000 0.989 2 D HN 0.068 8.608 8.370 0.005 -0.168 0.401 3 L N -5.887 115.345 121.223 0.015 0.000 1.517 3 L HA -0.093 4.269 4.340 0.037 0.000 0.157 3 L C -0.376 176.514 176.870 0.033 0.000 1.307 3 L CA 2.051 56.907 54.840 0.027 0.000 1.278 3 L CB 0.664 42.733 42.059 0.016 0.000 2.582 3 L HN -0.535 7.919 8.230 0.015 -0.215 0.484 4 E N 0.450 120.661 120.200 0.019 0.000 2.085 4 E HA -0.316 4.045 4.350 0.018 0.000 0.194 4 E C 0.750 177.367 176.600 0.028 0.000 0.994 4 E CA 3.638 60.049 56.400 0.019 0.000 0.801 4 E CB -0.494 29.211 29.700 0.009 0.000 0.743 4 E HN 0.412 8.779 8.360 0.011 0.000 0.453 5 D N -3.615 116.799 120.400 0.024 0.000 2.234 5 D HA -0.192 4.607 4.640 0.024 -0.145 0.205 5 D C 1.469 177.788 176.300 0.031 0.000 0.962 5 D CA 3.175 57.189 54.000 0.023 0.000 0.855 5 D CB -1.163 39.646 40.800 0.015 0.000 0.951 5 D HN 0.268 8.617 8.370 0.020 0.033 0.500 6 N N -0.695 118.027 118.700 0.036 0.000 2.300 6 N HA -0.103 4.655 4.740 0.031 0.000 0.179 6 N C 1.667 177.225 175.510 0.079 0.000 1.016 6 N CA 2.537 55.613 53.050 0.044 0.000 0.876 6 N CB -0.353 38.151 38.487 0.029 0.000 0.979 6 N HN -0.135 8.143 8.380 0.033 0.122 0.432 7 M N -0.041 119.615 119.600 0.094 0.000 2.160 7 M HA -0.202 4.379 4.480 0.169 0.000 0.264 7 M C 1.436 177.795 176.300 0.099 0.000 1.073 7 M CA 1.944 57.320 55.300 0.127 0.000 1.142 7 M CB -0.711 31.962 32.600 0.121 0.000 1.358 7 M HN 0.162 8.476 8.290 0.075 0.021 0.422 8 E N -0.759 119.482 120.200 0.069 0.000 2.110 8 E HA -0.353 4.033 4.350 0.061 0.000 0.193 8 E C 2.098 178.728 176.600 0.050 0.000 0.988 8 E CA 3.264 59.697 56.400 0.055 0.000 0.804 8 E CB -0.657 29.067 29.700 0.039 0.000 0.745 8 E HN 0.116 8.512 8.360 0.060 0.000 0.458 9 T N 3.220 117.803 114.554 0.047 0.000 2.777 9 T HA -0.281 4.089 4.350 0.033 0.000 0.266 9 T C 1.800 176.529 174.700 0.048 0.000 1.040 9 T CA 4.829 66.953 62.100 0.040 0.000 1.141 9 T CB -0.263 68.624 68.868 0.032 0.000 0.868 9 T HN -0.322 7.946 8.240 0.048 0.000 0.444 10 L N -0.107 121.157 121.223 0.067 0.000 2.129 10 L HA -0.413 3.967 4.340 0.066 0.000 0.212 10 L C 1.767 178.673 176.870 0.059 0.000 1.087 10 L CA 4.158 59.043 54.840 0.075 0.000 0.757 10 L CB -0.264 41.865 42.059 0.117 0.000 0.896 10 L HN -0.042 8.235 8.230 0.077 0.000 0.434 11 N N -1.896 116.839 118.700 0.058 0.000 2.207 11 N HA -0.260 4.504 4.740 0.039 0.000 0.182 11 N C 1.556 177.087 175.510 0.034 0.000 1.020 11 N CA 2.830 55.907 53.050 0.045 0.000 0.858 11 N CB 0.061 38.579 38.487 0.051 0.000 0.991 11 N HN -0.575 7.713 8.380 0.066 0.132 0.427 12 D N 0.262 120.682 120.400 0.033 0.000 2.097 12 D HA -0.271 4.383 4.640 0.023 0.000 0.195 12 D C 2.298 178.611 176.300 0.023 0.000 0.989 12 D CA 3.404 57.420 54.000 0.026 0.000 0.827 12 D CB 0.135 40.949 40.800 0.024 0.000 0.966 12 D HN 0.178 8.495 8.370 0.038 0.075 0.456 13 N N -0.984 117.732 118.700 0.025 0.000 2.149 13 N HA -0.309 4.442 4.740 0.019 0.000 0.188 13 N C 1.951 177.473 175.510 0.021 0.000 1.019 13 N CA 3.343 56.407 53.050 0.023 0.000 0.857 13 N CB -0.110 38.392 38.487 0.026 0.000 0.997 13 N HN -0.169 8.229 8.380 0.030 0.000 0.426 14 L N -1.436 119.801 121.223 0.023 0.000 2.131 14 L HA -0.283 4.067 4.340 0.017 0.000 0.210 14 L C 1.391 178.270 176.870 0.015 0.000 1.092 14 L CA 3.509 58.360 54.840 0.018 0.000 0.759 14 L CB 0.117 42.187 42.059 0.018 0.000 0.903 14 L HN -0.595 7.557 8.230 0.028 0.095 0.435 15 K N -1.618 118.792 120.400 0.016 0.000 2.097 15 K HA -0.246 4.081 4.320 0.012 0.000 0.205 15 K C 1.689 178.296 176.600 0.012 0.000 1.050 15 K CA 2.724 59.019 56.287 0.014 0.000 0.938 15 K CB -0.500 32.009 32.500 0.015 0.000 0.718 15 K HN -0.672 7.446 8.250 0.019 0.144 0.442 16 V N -0.617 119.305 119.914 0.013 0.000 2.407 16 V HA -0.402 3.724 4.120 0.010 0.000 0.248 16 V C 1.684 177.784 176.094 0.010 0.000 1.055 16 V CA 3.909 66.216 62.300 0.011 0.000 1.049 16 V CB -0.281 31.549 31.823 0.012 0.000 0.662 16 V HN -0.323 7.757 8.190 0.015 0.119 0.455 17 I N -2.211 118.365 120.570 0.011 0.000 2.493 17 I HA -0.444 3.732 4.170 0.009 0.000 0.254 17 I C 0.185 176.307 176.117 0.008 0.000 1.160 17 I CA 2.602 63.908 61.300 0.009 0.000 1.445 17 I CB 0.001 38.007 38.000 0.010 0.000 1.086 17 I HN -0.592 7.534 8.210 0.012 0.092 0.433 18 E N -2.717 117.488 120.200 0.008 0.000 2.478 18 E HA -0.222 4.132 4.350 0.006 0.000 0.198 18 E C -0.013 176.590 176.600 0.006 0.000 1.046 18 E CA 1.546 57.950 56.400 0.007 0.000 0.870 18 E CB -0.246 29.458 29.700 0.007 0.000 0.818 18 E HN -0.307 7.944 8.360 0.009 0.114 0.527 19 K N -2.611 117.793 120.400 0.007 0.000 2.403 19 K HA 0.059 4.382 4.320 0.005 0.000 0.199 19 K C -0.409 176.194 176.600 0.006 0.000 1.199 19 K CA 0.029 56.320 56.287 0.006 0.000 0.924 19 K CB 1.761 34.265 32.500 0.006 0.000 1.137 19 K HN -0.412 7.650 8.250 0.007 0.193 0.510 20 A N 0.625 123.449 122.820 0.006 0.000 2.438 20 A HA -0.097 4.357 4.320 0.005 -0.130 0.280 20 A C -0.422 177.165 177.584 0.005 0.000 1.160 20 A CA 0.679 52.719 52.037 0.006 0.000 0.821 20 A CB 0.071 19.075 19.000 0.006 0.000 1.101 20 A HN -0.416 7.738 8.150 0.007 0.000 0.515 21 D N 2.551 122.954 120.400 0.004 0.000 2.340 21 D HA -0.061 4.582 4.640 0.004 0.000 0.220 21 D C -1.142 175.160 176.300 0.004 0.000 1.039 21 D CA 0.016 54.019 54.000 0.004 0.000 0.866 21 D CB 0.669 41.471 40.800 0.003 0.000 0.913 21 D HN 0.515 8.888 8.370 0.004 0.000 0.523 22 N N -4.294 114.408 118.700 0.004 0.000 2.284 22 N HA 0.050 4.792 4.740 0.003 0.000 0.289 22 N C -0.373 175.139 175.510 0.004 0.000 1.179 22 N CA -1.330 51.722 53.050 0.004 0.000 0.774 22 N CB 1.679 40.168 38.487 0.003 0.000 1.548 22 N HN -0.737 7.560 8.380 0.004 0.086 0.473 23 A N 1.033 123.855 122.820 0.004 0.000 2.019 23 A HA -0.336 3.987 4.320 0.005 0.000 0.219 23 A C 1.339 178.925 177.584 0.005 0.000 1.164 23 A CA 2.737 54.777 52.037 0.004 0.000 0.644 23 A CB -0.746 18.257 19.000 0.004 0.000 0.805 23 A HN 0.634 8.787 8.150 0.004 0.000 0.449 24 A N -0.641 122.181 122.820 0.004 0.000 1.841 24 A HA -0.296 4.026 4.320 0.004 0.000 0.216 24 A C 2.516 180.103 177.584 0.005 0.000 1.199 24 A CA 2.966 55.005 52.037 0.004 0.000 0.621 24 A CB -0.803 18.199 19.000 0.004 0.000 0.835 24 A HN 0.081 8.203 8.150 0.004 0.031 0.445 25 Q N -1.660 118.143 119.800 0.005 0.000 2.119 25 Q HA -0.324 4.019 4.340 0.006 0.000 0.201 25 Q C 2.776 178.780 176.000 0.007 0.000 0.972 25 Q CA 3.009 58.816 55.803 0.006 0.000 0.847 25 Q CB 0.100 28.841 28.738 0.006 0.000 0.903 25 Q HN -0.197 8.448 8.270 0.005 -0.372 0.433 26 V N 0.676 120.594 119.914 0.007 0.000 2.332 26 V HA -0.519 3.606 4.120 0.009 0.000 0.248 26 V C 1.934 178.034 176.094 0.009 0.000 1.055 26 V CA 4.903 67.208 62.300 0.008 0.000 1.038 26 V CB -0.339 31.488 31.823 0.007 0.000 0.651 26 V HN -0.064 8.130 8.190 0.006 0.000 0.450 27 K N -1.075 119.330 120.400 0.008 0.000 2.116 27 K HA -0.336 3.990 4.320 0.009 0.000 0.203 27 K C 1.850 178.455 176.600 0.008 0.000 1.052 27 K CA 4.086 60.378 56.287 0.008 0.000 0.952 27 K CB -0.219 32.284 32.500 0.006 0.000 0.729 27 K HN -0.114 8.047 8.250 0.007 0.092 0.446 28 D N -0.669 119.735 120.400 0.007 0.000 2.117 28 D HA -0.222 4.421 4.640 0.006 0.000 0.197 28 D C 1.765 178.070 176.300 0.008 0.000 0.987 28 D CA 3.041 57.045 54.000 0.007 0.000 0.829 28 D CB -0.015 40.789 40.800 0.006 0.000 0.961 28 D HN -0.286 8.088 8.370 0.007 0.000 0.460 29 A N -0.119 122.707 122.820 0.010 0.000 1.858 29 A HA -0.209 4.175 4.320 0.012 -0.058 0.216 29 A C 2.159 179.751 177.584 0.014 0.000 1.190 29 A CA 2.977 55.021 52.037 0.012 0.000 0.617 29 A CB -0.286 18.722 19.000 0.012 0.000 0.827 29 A HN -0.252 7.904 8.150 0.009 0.000 0.443 30 L N -2.974 118.258 121.223 0.014 0.000 2.191 30 L HA -0.321 4.032 4.340 0.021 0.000 0.212 30 L C 2.435 179.315 176.870 0.016 0.000 1.103 30 L CA 2.547 57.397 54.840 0.017 0.000 0.769 30 L CB -0.486 41.582 42.059 0.016 0.000 0.908 30 L HN -0.041 8.197 8.230 0.013 0.000 0.438 31 T N 0.749 115.310 114.554 0.012 0.000 2.684 31 T HA -0.429 3.927 4.350 0.009 0.000 0.267 31 T C 1.565 176.271 174.700 0.009 0.000 1.036 31 T CA 5.362 67.467 62.100 0.009 0.000 1.148 31 T CB -0.516 68.356 68.868 0.007 0.000 0.863 31 T HN 0.106 8.231 8.240 0.011 0.122 0.436 32 K N 1.671 122.077 120.400 0.010 0.000 2.147 32 K HA -0.276 4.048 4.320 0.007 0.000 0.205 32 K C 2.184 178.793 176.600 0.015 0.000 1.049 32 K CA 3.054 59.347 56.287 0.011 0.000 0.936 32 K CB -0.293 32.214 32.500 0.012 0.000 0.722 32 K HN -0.506 7.661 8.250 0.011 0.090 0.446 33 M N 0.264 119.877 119.600 0.022 0.000 2.080 33 M HA -0.480 4.024 4.480 0.039 0.000 0.260 33 M C 1.701 178.019 176.300 0.031 0.000 1.068 33 M CA 4.527 59.847 55.300 0.033 0.000 1.109 33 M CB -0.064 32.559 32.600 0.038 0.000 1.342 33 M HN -0.277 7.933 8.290 0.021 0.093 0.405 34 R N -1.170 119.344 120.500 0.022 0.000 2.073 34 R HA -0.393 3.962 4.340 0.025 0.000 0.234 34 R C 2.082 178.379 176.300 -0.005 0.000 1.134 34 R CA 3.538 59.646 56.100 0.014 0.000 0.952 34 R CB -0.033 30.274 30.300 0.011 0.000 0.850 34 R HN -0.340 7.864 8.270 0.020 0.079 0.433 35 A N -1.856 120.960 122.820 -0.007 0.000 1.883 35 A HA -0.265 4.040 4.320 -0.025 0.000 0.217 35 A C 1.952 179.519 177.584 -0.029 0.000 1.186 35 A CA 2.969 54.995 52.037 -0.018 0.000 0.624 35 A CB -0.859 18.135 19.000 -0.010 0.000 0.822 35 A HN -0.202 7.948 8.150 0.001 0.000 0.444 36 A N -2.538 120.274 122.820 -0.013 0.000 1.969 36 A HA -0.243 4.064 4.320 -0.021 0.000 0.218 36 A C 1.589 179.143 177.584 -0.050 0.000 1.169 36 A CA 2.423 54.452 52.037 -0.014 0.000 0.635 36 A CB -0.421 18.591 19.000 0.020 0.000 0.810 36 A HN 0.051 8.128 8.150 0.001 0.073 0.445 37 A N -1.118 121.673 122.820 -0.050 0.000 1.968 37 A HA -0.288 3.941 4.320 -0.151 0.000 0.217 37 A C 1.381 178.766 177.584 -0.331 0.000 1.169 37 A CA 2.747 54.702 52.037 -0.137 0.000 0.638 37 A CB -0.452 18.565 19.000 0.029 0.000 0.812 37 A HN -0.031 7.994 8.150 -0.014 0.117 0.446 38 L N -1.972 119.143 121.223 -0.180 0.000 2.056 38 L HA -0.274 3.960 4.340 -0.177 0.000 0.207 38 L C 1.525 178.282 176.870 -0.188 0.000 1.078 38 L CA 3.019 57.761 54.840 -0.164 0.000 0.749 38 L CB -0.986 41.022 42.059 -0.085 0.000 0.901 38 L HN -0.194 7.861 8.230 -0.105 0.112 0.433 39 D N -2.024 118.283 120.400 -0.155 0.000 2.183 39 D HA -0.111 4.473 4.640 -0.094 0.000 0.205 39 D C 2.672 178.884 176.300 -0.146 0.000 0.962 39 D CA 2.472 56.403 54.000 -0.115 0.000 0.849 39 D CB 0.489 41.250 40.800 -0.065 0.000 0.978 39 D HN -0.554 7.635 8.370 -0.131 0.102 0.488 40 A N 0.441 123.121 122.820 -0.233 0.000 1.972 40 A HA -0.351 3.933 4.320 -0.061 0.000 0.219 40 A C 1.620 178.937 177.584 -0.445 0.000 1.169 40 A CA 2.998 54.873 52.037 -0.269 0.000 0.635 40 A CB -0.748 18.087 19.000 -0.275 0.000 0.810 40 A HN 0.197 8.214 8.150 -0.223 0.000 0.446 41 Q N -4.947 114.415 119.800 -0.730 0.000 2.364 41 Q HA -0.210 3.972 4.340 -0.263 0.000 0.207 41 Q C 0.506 176.459 176.000 -0.078 0.000 0.970 41 Q CA 1.755 57.311 55.803 -0.412 0.000 0.888 41 Q CB 0.048 28.561 28.738 -0.374 0.000 0.951 41 Q HN -0.428 7.299 8.270 -0.734 0.103 0.469 42 K N -1.826 118.530 120.400 -0.075 0.000 2.493 42 K HA 0.035 4.357 4.320 0.003 0.000 0.207 42 K C -0.791 175.833 176.600 0.040 0.000 1.033 42 K CA -1.049 55.231 56.287 -0.011 0.000 1.161 42 K CB -0.481 31.995 32.500 -0.039 0.000 0.873 42 K HN -0.360 7.619 8.250 -0.140 0.186 0.491 43 A N -1.148 121.735 122.820 0.105 0.000 2.346 43 A HA 0.233 4.596 4.320 0.070 0.000 0.313 43 A C -1.701 176.000 177.584 0.194 0.000 1.140 43 A CA -0.906 51.197 52.037 0.110 0.000 0.826 43 A CB 2.344 21.388 19.000 0.073 0.000 1.332 43 A HN -0.530 7.574 8.150 0.161 0.143 0.457 44 T N 1.568 116.180 114.554 0.096 0.000 2.791 44 T HA 0.395 4.852 4.350 0.177 0.000 0.288 44 T C -2.053 172.590 174.700 -0.095 0.000 0.999 44 T CA -2.534 59.604 62.100 0.063 0.000 0.952 44 T CB 0.521 69.431 68.868 0.070 0.000 0.938 44 T HN -0.001 8.270 8.240 0.052 0.000 0.444 45 P HA 0.428 4.704 4.420 -0.240 0.000 0.282 45 P C -1.398 175.773 177.300 -0.214 0.000 1.262 45 P CA -1.665 61.226 63.100 -0.348 0.000 0.773 45 P CB 0.987 32.273 31.700 -0.689 0.000 0.879 46 P HA -0.164 4.213 4.420 -0.071 0.000 0.220 46 P C 1.433 178.681 177.300 -0.087 0.000 1.148 46 P CA 2.219 65.263 63.100 -0.092 0.000 0.803 46 P CB 0.096 31.752 31.700 -0.074 0.000 0.782 47 K N -1.505 118.829 120.400 -0.109 0.000 2.211 47 K HA -0.200 4.088 4.320 -0.053 0.000 0.204 47 K C 0.488 177.064 176.600 -0.039 0.000 1.047 47 K CA 1.544 57.790 56.287 -0.069 0.000 0.935 47 K CB -0.652 31.810 32.500 -0.063 0.000 0.728 47 K HN 0.227 8.366 8.250 -0.146 0.024 0.452 48 L N -3.684 117.490 121.223 -0.082 0.000 3.288 48 L HA 0.210 4.550 4.340 0.000 0.000 0.293 48 L C 0.487 177.338 176.870 -0.032 0.000 1.294 48 L CA -0.932 53.881 54.840 -0.046 0.000 1.006 48 L CB 0.311 42.316 42.059 -0.090 0.000 1.407 48 L HN -0.480 7.517 8.230 -0.145 0.146 0.592 49 E N 1.465 121.643 120.200 -0.036 0.000 2.076 49 E HA -0.229 4.118 4.350 -0.005 0.000 0.190 49 E C 0.516 177.117 176.600 0.002 0.000 0.979 49 E CA 3.216 59.607 56.400 -0.015 0.000 0.807 49 E CB 0.317 30.004 29.700 -0.022 0.000 0.761 49 E HN -0.506 7.721 8.360 -0.046 0.105 0.454 50 D N -3.878 116.522 120.400 0.000 0.000 2.352 50 D HA -0.017 4.627 4.640 0.007 0.000 0.232 50 D C -0.148 176.161 176.300 0.015 0.000 1.055 50 D CA 0.354 54.358 54.000 0.006 0.000 0.891 50 D CB 0.212 41.014 40.800 0.003 0.000 0.897 50 D HN -0.054 8.312 8.370 -0.007 0.000 0.529 51 K N -0.881 119.531 120.400 0.021 0.000 2.156 51 K HA -0.082 4.258 4.320 0.032 0.000 0.242 51 K C 0.222 176.840 176.600 0.030 0.000 1.033 51 K CA -0.059 56.247 56.287 0.032 0.000 0.878 51 K CB 1.009 33.535 32.500 0.044 0.000 1.057 51 K HN -0.788 7.265 8.250 0.019 0.208 0.505 52 S N 0.271 115.990 115.700 0.033 0.000 2.558 52 S HA -0.022 4.462 4.470 0.024 0.000 0.287 52 S C 0.283 174.902 174.600 0.030 0.000 1.321 52 S CA -0.235 57.983 58.200 0.029 0.000 1.048 52 S CB -0.439 62.779 63.200 0.029 0.000 0.844 52 S HN 0.266 8.598 8.310 0.037 0.000 0.512 53 P HA -0.153 4.283 4.420 0.027 0.000 0.215 53 P C -0.394 176.920 177.300 0.024 0.000 1.157 53 P CA 1.846 64.960 63.100 0.024 0.000 0.863 53 P CB 0.114 31.824 31.700 0.017 0.000 0.787 54 D N -3.172 117.240 120.400 0.020 0.000 2.755 54 D HA 0.162 4.809 4.640 0.011 0.000 0.257 54 D C -0.860 175.452 176.300 0.021 0.000 1.291 54 D CA -1.357 52.652 54.000 0.015 0.000 0.836 54 D CB 0.040 40.846 40.800 0.011 0.000 1.059 54 D HN -0.193 8.189 8.370 0.020 0.000 0.486 55 S N 1.164 116.883 115.700 0.031 0.000 2.525 55 S HA 0.123 4.615 4.470 0.036 0.000 0.285 55 S C 0.149 174.771 174.600 0.038 0.000 1.283 55 S CA -0.657 57.566 58.200 0.039 0.000 1.072 55 S CB -0.164 63.067 63.200 0.052 0.000 0.867 55 S HN -0.700 7.506 8.310 0.034 0.124 0.492 56 P HA -0.098 4.339 4.420 0.028 0.000 0.231 56 P C -0.066 177.272 177.300 0.064 0.000 1.158 56 P CA 1.388 64.514 63.100 0.043 0.000 0.763 56 P CB 0.216 31.943 31.700 0.045 0.000 0.805 57 E N -4.954 115.293 120.200 0.078 0.000 2.201 57 E HA -0.043 4.396 4.350 0.148 0.000 0.193 57 E C 0.519 177.156 176.600 0.063 0.000 0.957 57 E CA 1.461 57.927 56.400 0.110 0.000 0.858 57 E CB 0.550 30.336 29.700 0.143 0.000 0.816 57 E HN -0.102 8.204 8.360 0.070 0.096 0.475 58 M N -0.858 118.775 119.600 0.055 0.000 2.193 58 M HA -0.215 4.375 4.480 0.183 0.000 0.265 58 M C 2.736 179.026 176.300 -0.017 0.000 1.071 58 M CA 1.826 57.193 55.300 0.112 0.000 1.140 58 M CB -0.101 32.563 32.600 0.107 0.000 1.369 58 M HN -0.468 7.753 8.290 0.059 0.104 0.423 59 K N -0.246 120.120 120.400 -0.057 0.000 2.147 59 K HA -0.234 3.990 4.320 -0.161 0.000 0.205 59 K C 0.919 177.380 176.600 -0.232 0.000 1.049 59 K CA 3.036 59.242 56.287 -0.136 0.000 0.936 59 K CB -0.052 32.416 32.500 -0.054 0.000 0.722 59 K HN 0.003 8.234 8.250 -0.002 0.018 0.446 60 D N -2.276 118.043 120.400 -0.135 0.000 2.501 60 D HA 0.180 4.728 4.640 -0.153 0.000 0.226 60 D C 0.773 177.065 176.300 -0.014 0.000 1.198 60 D CA -1.158 52.801 54.000 -0.068 0.000 0.830 60 D CB 0.096 40.959 40.800 0.104 0.000 1.014 60 D HN -0.158 8.110 8.370 -0.049 0.073 0.496 61 F N 0.578 120.503 119.950 -0.042 0.000 2.293 61 F HA -0.040 4.347 4.527 -0.276 -0.026 0.300 61 F C 1.411 177.190 175.800 -0.036 0.000 1.086 61 F CA 0.641 58.507 58.000 -0.223 0.000 1.375 61 F CB -1.152 37.552 39.000 -0.494 0.000 1.045 61 F HN -0.197 7.653 8.300 -0.405 0.207 0.516 62 R N 0.676 121.045 120.500 -0.219 0.000 2.338 62 R HA -0.657 3.887 4.340 0.340 0.000 0.272 62 R C 1.246 177.646 176.300 0.168 0.000 1.180 62 R CA 3.549 59.674 56.100 0.041 0.000 1.020 62 R CB -0.563 29.628 30.300 -0.181 0.000 0.885 62 R HN 0.284 7.965 8.270 -0.970 0.007 0.488 63 H N -1.317 117.840 119.070 0.144 0.000 2.387 63 H HA -0.275 4.345 4.556 0.108 0.000 0.299 63 H C 2.208 177.650 175.328 0.190 0.000 1.099 63 H CA 3.597 59.745 56.048 0.167 0.000 1.315 63 H CB -0.044 29.849 29.762 0.218 0.000 1.380 63 H HN 0.120 8.383 8.280 0.293 0.193 0.513 64 G N -2.665 106.417 108.800 0.470 0.000 2.408 64 G HA2 -0.232 3.809 3.960 0.135 0.000 0.215 64 G HA3 -0.232 4.073 3.960 0.575 0.000 0.215 64 G C 0.956 175.940 174.900 0.140 0.000 1.156 64 G CA 1.637 46.952 45.100 0.357 0.000 0.793 64 G HN 0.061 8.643 8.290 0.523 0.022 0.535 65 F N 0.922 121.030 119.950 0.263 0.000 2.216 65 F HA -0.250 4.367 4.527 0.150 0.000 0.300 65 F C 1.885 177.740 175.800 0.092 0.000 1.085 65 F CA 2.395 60.489 58.000 0.157 0.000 1.326 65 F CB -0.397 38.687 39.000 0.140 0.000 1.027 65 F HN -0.590 7.733 8.300 0.040 0.000 0.497 66 D N 0.484 121.023 120.400 0.231 0.000 2.123 66 D HA -0.194 4.509 4.640 0.105 0.000 0.200 66 D C 2.727 179.083 176.300 0.094 0.000 0.976 66 D CA 3.863 57.932 54.000 0.114 0.000 0.831 66 D CB 0.284 41.097 40.800 0.022 0.000 0.974 66 D HN 0.067 8.467 8.370 0.234 0.110 0.469 67 I N 0.105 120.732 120.570 0.095 0.000 2.286 67 I HA -0.383 3.811 4.170 0.040 0.000 0.245 67 I C 1.919 178.063 176.117 0.046 0.000 1.104 67 I CA 3.542 64.870 61.300 0.047 0.000 1.397 67 I CB 0.323 38.319 38.000 -0.007 0.000 1.072 67 I HN -0.052 8.128 8.210 0.125 0.105 0.417 68 L N 0.072 121.343 121.223 0.079 0.000 2.023 68 L HA -0.235 4.134 4.340 0.049 0.000 0.205 68 L C 1.466 178.396 176.870 0.099 0.000 1.073 68 L CA 3.507 58.399 54.840 0.088 0.000 0.745 68 L CB -0.217 41.922 42.059 0.134 0.000 0.900 68 L HN 0.120 8.307 8.230 0.108 0.109 0.435 69 V N -1.283 118.713 119.914 0.136 0.000 2.490 69 V HA -0.433 3.745 4.120 0.097 0.000 0.250 69 V C 1.665 177.797 176.094 0.064 0.000 1.061 69 V CA 4.111 66.473 62.300 0.104 0.000 1.064 69 V CB -0.216 31.674 31.823 0.112 0.000 0.670 69 V HN 0.018 8.204 8.190 0.185 0.115 0.461 70 G N -1.560 107.274 108.800 0.057 0.000 2.459 70 G HA2 -0.380 3.598 3.960 0.030 0.000 0.217 70 G HA3 -0.380 3.600 3.960 0.032 0.000 0.217 70 G C 1.114 176.031 174.900 0.028 0.000 1.183 70 G CA 2.222 47.343 45.100 0.036 0.000 0.776 70 G HN -0.068 8.157 8.290 0.070 0.107 0.552 71 Q N 1.293 121.110 119.800 0.028 0.000 2.291 71 Q HA -0.259 4.089 4.340 0.014 0.000 0.205 71 Q C 2.771 178.785 176.000 0.023 0.000 0.970 71 Q CA 2.852 58.667 55.803 0.020 0.000 0.876 71 Q CB -0.155 28.591 28.738 0.013 0.000 0.935 71 Q HN -0.330 7.893 8.270 0.034 0.068 0.455 72 I N 0.480 121.070 120.570 0.034 0.000 2.353 72 I HA -0.473 3.714 4.170 0.028 0.000 0.248 72 I C 1.767 177.899 176.117 0.025 0.000 1.119 72 I CA 4.249 65.569 61.300 0.033 0.000 1.417 72 I CB -0.231 37.796 38.000 0.046 0.000 1.078 72 I HN 0.277 8.376 8.210 0.044 0.137 0.421 73 D N -0.027 120.387 120.400 0.024 0.000 2.117 73 D HA -0.311 4.339 4.640 0.016 0.000 0.198 73 D C 2.067 178.376 176.300 0.013 0.000 0.982 73 D CA 4.191 58.201 54.000 0.018 0.000 0.828 73 D CB 0.050 40.860 40.800 0.017 0.000 0.967 73 D HN -0.255 8.036 8.370 0.028 0.096 0.464 74 D N -0.624 119.784 120.400 0.013 0.000 2.117 74 D HA -0.233 4.411 4.640 0.008 0.000 0.197 74 D C 1.880 178.185 176.300 0.009 0.000 0.987 74 D CA 2.887 56.893 54.000 0.010 0.000 0.829 74 D CB 0.055 40.860 40.800 0.008 0.000 0.961 74 D HN -0.376 8.004 8.370 0.016 0.000 0.460 75 A N -1.087 121.740 122.820 0.011 0.000 1.933 75 A HA -0.337 3.988 4.320 0.008 0.000 0.218 75 A C 1.692 179.281 177.584 0.010 0.000 1.175 75 A CA 3.044 55.087 52.037 0.010 0.000 0.628 75 A CB -0.249 18.758 19.000 0.012 0.000 0.814 75 A HN -0.179 7.872 8.150 0.013 0.107 0.444 76 L N -2.699 118.531 121.223 0.011 0.000 2.141 76 L HA -0.426 3.920 4.340 0.010 0.000 0.209 76 L C 1.952 178.827 176.870 0.008 0.000 1.094 76 L CA 2.482 57.328 54.840 0.010 0.000 0.763 76 L CB -0.294 41.772 42.059 0.011 0.000 0.908 76 L HN 0.101 8.132 8.230 0.013 0.207 0.437 77 K N -1.263 119.141 120.400 0.007 0.000 2.362 77 K HA -0.238 4.085 4.320 0.005 0.000 0.200 77 K C 1.862 178.465 176.600 0.005 0.000 1.046 77 K CA 2.745 59.035 56.287 0.006 0.000 0.952 77 K CB -0.182 32.322 32.500 0.006 0.000 0.753 77 K HN -0.292 7.832 8.250 0.008 0.131 0.466 78 L N -1.265 119.961 121.223 0.005 0.000 2.062 78 L HA -0.195 4.147 4.340 0.004 0.000 0.202 78 L C 1.616 178.489 176.870 0.004 0.000 1.079 78 L CA 2.715 57.557 54.840 0.004 0.000 0.755 78 L CB 0.136 42.197 42.059 0.004 0.000 0.913 78 L HN -0.542 7.504 8.230 0.006 0.188 0.445 79 A N -1.770 121.053 122.820 0.005 0.000 1.933 79 A HA -0.419 3.995 4.320 0.004 -0.091 0.218 79 A C 2.021 179.607 177.584 0.004 0.000 1.175 79 A CA 3.080 55.120 52.037 0.005 0.000 0.628 79 A CB -0.797 18.206 19.000 0.006 0.000 0.814 79 A HN -0.442 7.712 8.150 0.006 0.000 0.444 80 N N -3.760 114.943 118.700 0.005 0.000 2.289 80 N HA -0.262 4.481 4.740 0.004 0.000 0.184 80 N C 1.407 176.919 175.510 0.003 0.000 1.016 80 N CA 2.330 55.383 53.050 0.004 0.000 0.872 80 N CB -0.004 38.485 38.487 0.004 0.000 0.973 80 N HN -0.027 8.356 8.380 0.005 0.000 0.433 81 E N -3.046 117.156 120.200 0.003 0.000 2.299 81 E HA -0.054 4.297 4.350 0.002 0.000 0.193 81 E C 0.508 177.109 176.600 0.003 0.000 0.998 81 E CA 0.461 56.862 56.400 0.003 0.000 0.851 81 E CB 1.164 30.866 29.700 0.003 0.000 0.795 81 E HN -0.469 7.749 8.360 0.004 0.145 0.492 82 G N -2.014 106.787 108.800 0.003 0.000 2.205 82 G HA2 -0.302 3.715 3.960 0.003 0.000 0.180 82 G HA3 -0.302 3.660 3.960 0.002 0.000 0.180 82 G C 0.289 175.191 174.900 0.003 0.000 1.004 82 G CA -0.322 44.779 45.100 0.003 0.000 0.670 82 G HN -0.041 8.078 8.290 0.003 0.173 0.496 83 K N 2.768 123.169 120.400 0.003 0.000 3.225 83 K HA 0.005 4.326 4.320 0.002 0.000 0.282 83 K C -0.020 176.582 176.600 0.003 0.000 1.060 83 K CA -1.293 54.995 56.287 0.003 0.000 1.186 83 K CB -1.448 31.054 32.500 0.003 0.000 1.214 83 K HN -0.070 8.125 8.250 0.003 0.056 0.428 84 V N 1.969 121.885 119.914 0.004 0.000 2.311 84 V HA -0.596 3.526 4.120 0.005 0.000 0.256 84 V C 0.858 176.954 176.094 0.004 0.000 1.077 84 V CA 4.527 66.829 62.300 0.004 0.000 1.067 84 V CB 0.286 32.112 31.823 0.004 0.000 0.659 84 V HN -0.134 7.937 8.190 0.003 0.121 0.451 85 K N -1.938 118.464 120.400 0.003 0.000 1.991 85 K HA -0.435 3.887 4.320 0.003 0.000 0.212 85 K C 2.144 178.746 176.600 0.003 0.000 1.049 85 K CA 4.158 60.446 56.287 0.003 0.000 0.932 85 K CB -0.658 31.843 32.500 0.002 0.000 0.717 85 K HN 0.345 8.587 8.250 0.003 0.009 0.441 86 E N -1.201 119.001 120.200 0.003 0.000 2.204 86 E HA -0.292 4.059 4.350 0.002 0.000 0.195 86 E C 2.208 178.809 176.600 0.003 0.000 0.990 86 E CA 2.606 59.007 56.400 0.002 0.000 0.821 86 E CB -0.419 29.282 29.700 0.002 0.000 0.750 86 E HN -0.490 7.797 8.360 0.003 0.074 0.477 87 A N 0.950 123.772 122.820 0.004 0.000 1.877 87 A HA -0.427 3.896 4.320 0.006 0.000 0.216 87 A C 1.691 179.278 177.584 0.005 0.000 1.186 87 A CA 3.555 55.595 52.037 0.005 0.000 0.620 87 A CB -1.010 17.993 19.000 0.006 0.000 0.822 87 A HN 0.183 8.229 8.150 0.004 0.106 0.443 88 Q N -0.616 119.187 119.800 0.005 0.000 2.124 88 Q HA -0.350 3.994 4.340 0.006 0.000 0.202 88 Q C 2.217 178.219 176.000 0.003 0.000 0.977 88 Q CA 2.777 58.583 55.803 0.005 0.000 0.850 88 Q CB -0.188 28.552 28.738 0.004 0.000 0.901 88 Q HN -0.388 7.805 8.270 0.004 0.080 0.429 89 A N -1.341 121.480 122.820 0.002 0.000 1.858 89 A HA -0.248 4.073 4.320 0.001 0.000 0.216 89 A C 2.206 179.790 177.584 0.000 0.000 1.190 89 A CA 2.687 54.725 52.037 0.001 0.000 0.617 89 A CB -0.707 18.293 19.000 0.001 0.000 0.827 89 A HN 0.119 8.197 8.150 0.002 0.073 0.443 90 A N -2.870 119.951 122.820 0.001 0.000 2.172 90 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 90 A C 1.518 179.103 177.584 0.001 0.000 1.154 90 A CA 2.060 54.098 52.037 0.000 0.000 0.701 90 A CB -0.785 18.217 19.000 0.002 0.000 0.789 90 A HN 0.198 8.349 8.150 0.002 0.000 0.465 91 A N -1.543 121.279 122.820 0.003 0.000 1.972 91 A HA -0.410 3.913 4.320 0.006 0.000 0.219 91 A C 1.692 179.276 177.584 -0.000 0.000 1.169 91 A CA 2.755 54.794 52.037 0.004 0.000 0.635 91 A CB -0.846 18.157 19.000 0.006 0.000 0.810 91 A HN -0.246 7.749 8.150 0.003 0.157 0.446 92 E N -3.251 116.948 120.200 -0.002 0.000 2.153 92 E HA -0.307 4.040 4.350 -0.006 0.000 0.194 92 E C 3.004 179.598 176.600 -0.009 0.000 0.988 92 E CA 2.984 59.381 56.400 -0.005 0.000 0.811 92 E CB -0.438 29.259 29.700 -0.004 0.000 0.746 92 E HN -0.413 7.840 8.360 -0.001 0.106 0.466 93 Q N -1.530 118.265 119.800 -0.008 0.000 2.167 93 Q HA -0.189 4.142 4.340 -0.015 0.000 0.202 93 Q C 2.542 178.533 176.000 -0.015 0.000 0.970 93 Q CA 2.312 58.107 55.803 -0.012 0.000 0.855 93 Q CB -0.271 28.461 28.738 -0.010 0.000 0.911 93 Q HN -0.274 7.843 8.270 -0.005 0.149 0.438 94 L N -2.475 118.743 121.223 -0.009 0.000 2.275 94 L HA -0.237 4.099 4.340 -0.007 0.000 0.215 94 L C 1.462 178.317 176.870 -0.025 0.000 1.119 94 L CA 2.083 56.918 54.840 -0.008 0.000 0.790 94 L CB -0.972 41.090 42.059 0.005 0.000 0.919 94 L HN -0.507 7.589 8.230 -0.005 0.131 0.443 95 K N -1.952 118.431 120.400 -0.027 0.000 2.288 95 K HA -0.291 3.995 4.320 -0.057 0.000 0.201 95 K C 1.734 178.303 176.600 -0.051 0.000 1.048 95 K CA 2.848 59.110 56.287 -0.042 0.000 0.956 95 K CB -0.083 32.402 32.500 -0.026 0.000 0.746 95 K HN -0.336 7.753 8.250 -0.018 0.151 0.461 96 T N -1.773 112.758 114.554 -0.038 0.000 2.777 96 T HA -0.224 4.108 4.350 -0.029 0.000 0.266 96 T C 2.026 176.705 174.700 -0.036 0.000 1.040 96 T CA 4.237 66.316 62.100 -0.034 0.000 1.141 96 T CB -0.186 68.663 68.868 -0.032 0.000 0.868 96 T HN -0.422 7.657 8.240 -0.032 0.142 0.444 97 T N 2.590 117.119 114.554 -0.041 0.000 3.035 97 T HA -0.194 4.165 4.350 0.014 0.000 0.268 97 T C 0.598 175.271 174.700 -0.046 0.000 1.109 97 T CA 3.506 65.598 62.100 -0.014 0.000 1.119 97 T CB -0.207 68.645 68.868 -0.026 0.000 0.900 97 T HN -0.525 7.691 8.240 -0.041 0.000 0.503 98 R N -2.816 117.581 120.500 -0.171 0.000 2.276 98 R HA -0.200 3.694 4.340 -0.744 0.000 0.196 98 R C -1.172 174.824 176.300 -0.507 0.000 0.961 98 R CA 1.486 57.282 56.100 -0.506 0.000 1.024 98 R CB 0.226 30.291 30.300 -0.392 0.000 0.940 98 R HN -0.545 7.527 8.270 -0.117 0.127 0.480 99 N N -1.772 116.833 118.700 -0.157 0.000 2.724 99 N HA -0.034 4.706 4.740 -0.000 0.000 0.226 99 N C 1.390 176.923 175.510 0.038 0.000 1.030 99 N CA 2.055 55.085 53.050 -0.033 0.000 1.038 99 N CB 1.220 39.696 38.487 -0.019 0.000 1.475 99 N HN -0.435 7.696 8.380 -0.105 0.186 0.472 100 A N 1.351 124.190 122.820 0.030 0.000 1.851 100 A HA -0.240 4.103 4.320 0.038 0.000 0.216 100 A C 2.056 179.719 177.584 0.133 0.000 1.195 100 A CA 3.190 55.260 52.037 0.055 0.000 0.622 100 A CB -0.739 18.277 19.000 0.028 0.000 0.831 100 A HN 0.241 8.290 8.150 0.005 0.103 0.444 101 Y N -1.770 118.512 120.300 -0.030 0.000 2.352 101 Y HA -0.353 4.160 4.550 -0.061 0.000 0.292 101 Y C 1.943 177.890 175.900 0.079 0.000 1.136 101 Y CA 1.249 59.347 58.100 -0.004 0.000 1.227 101 Y CB -0.289 38.187 38.460 0.027 0.000 0.991 101 Y HN -0.646 7.741 8.280 0.179 0.000 0.545 102 H N -0.521 118.583 119.070 0.056 0.000 2.387 102 H HA -0.454 4.077 4.556 -0.042 0.000 0.299 102 H C 2.092 177.386 175.328 -0.057 0.000 1.090 102 H CA 2.895 58.933 56.048 -0.017 0.000 1.332 102 H CB 0.070 29.833 29.762 0.001 0.000 1.386 102 H HN 0.014 8.302 8.280 0.191 0.106 0.516 103 Q N -2.066 117.780 119.800 0.076 0.000 2.135 103 Q HA -0.369 3.966 4.340 -0.009 0.000 0.204 103 Q C 2.058 177.990 176.000 -0.113 0.000 0.981 103 Q CA 3.569 59.363 55.803 -0.014 0.000 0.856 103 Q CB -0.140 28.588 28.738 -0.016 0.000 0.902 103 Q HN -0.157 8.088 8.270 0.107 0.088 0.425 104 K N -2.596 117.668 120.400 -0.228 0.000 2.057 104 K HA -0.195 3.889 4.320 -0.393 0.000 0.206 104 K C 1.258 177.553 176.600 -0.508 0.000 1.050 104 K CA 1.994 57.954 56.287 -0.546 0.000 0.935 104 K CB -0.116 31.739 32.500 -1.076 0.000 0.715 104 K HN -0.701 7.354 8.250 -0.149 0.105 0.439 105 Y N -5.430 114.732 120.300 -0.230 0.000 2.738 105 Y HA 0.219 4.620 4.550 -0.248 0.000 0.249 105 Y C -1.471 174.271 175.900 -0.264 0.000 1.153 105 Y CA -1.101 56.823 58.100 -0.293 0.000 1.165 105 Y CB 0.951 39.124 38.460 -0.479 0.000 1.235 105 Y HN -0.255 7.820 8.280 -0.211 0.079 0.559 106 R N 0.000 120.448 120.500 -0.087 0.000 2.786 106 R HA 0.000 4.219 4.340 -0.202 0.000 0.208 106 R CA 0.000 55.976 56.100 -0.206 0.000 0.921 106 R CB 0.000 30.005 30.300 -0.492 0.000 0.687 106 R HN 0.000 8.225 8.270 -0.075 0.000 0.535