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 1uz3_1_B DATA FIRST_RESID 4 DATA SEQUENCE PVVWPTLLDL SRDECKRILR KLELEAYAGV ISALRAQGDL TKEKKDLLGE DATA SEQUENCE LSKVLSISTE RHRAEVRRAV NDERLTTIAH NMSGPNSSSE WSIEGRR 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.323 177.300 0.039 0.000 1.155 4 P CA 0.000 63.118 63.100 0.030 0.000 0.800 4 P CB 0.000 31.709 31.700 0.015 0.000 0.726 5 V N 0.467 120.428 119.914 0.078 0.000 3.003 5 V HA 0.845 3.906 4.120 -1.765 0.000 0.305 5 V C 0.230 176.380 176.094 0.092 0.000 1.078 5 V CA -0.148 62.221 62.300 0.115 0.000 1.083 5 V CB 1.266 33.202 31.823 0.189 0.000 1.039 5 V HN 0.562 8.752 8.190 -0.000 0.000 0.481 6 V N 0.639 120.601 119.914 0.081 0.000 3.160 6 V HA 1.003 4.064 4.120 -1.765 0.000 0.310 6 V C -0.913 175.258 176.094 0.129 0.000 1.181 6 V CA -0.499 61.742 62.300 -0.098 0.000 1.047 6 V CB 1.477 33.204 31.823 -0.160 0.000 1.068 6 V HN 1.760 9.950 8.190 -0.000 0.000 0.441 7 W N -0.233 121.067 121.300 0.000 0.000 3.005 7 W HA 0.903 4.504 4.660 -1.765 0.000 0.343 7 W C -3.285 173.234 176.519 0.000 0.000 1.243 7 W CA -1.810 55.535 57.345 0.000 0.000 1.186 7 W CB -0.077 29.383 29.460 0.000 0.000 1.453 7 W HN 0.505 8.685 8.180 -0.000 0.000 0.575 8 P HA 0.215 4.635 4.420 -0.000 0.000 0.271 8 P C 0.164 177.616 177.300 0.253 0.000 1.233 8 P CA 0.218 63.420 63.100 0.170 0.000 0.764 8 P CB 0.830 32.611 31.700 0.134 0.000 0.825 9 T N 0.119 114.733 114.554 0.100 0.000 2.884 9 T HA 0.202 3.493 4.350 -1.765 0.000 0.277 9 T C 1.082 175.836 174.700 0.091 0.000 0.976 9 T CA -0.746 61.427 62.100 0.122 0.000 0.956 9 T CB 0.445 69.317 68.868 0.007 0.000 1.113 9 T HN -0.001 8.239 8.240 -0.000 0.000 0.554 10 L N 0.223 121.496 121.223 0.083 0.000 2.079 10 L HA 0.046 3.327 4.340 -1.765 0.000 0.210 10 L C 2.320 179.210 176.870 0.034 0.000 1.081 10 L CA 1.398 56.271 54.840 0.054 0.000 0.752 10 L CB -1.591 40.496 42.059 0.048 0.000 0.896 10 L HN 0.787 9.017 8.230 -0.000 0.000 0.433 11 L N -0.801 120.436 121.223 0.022 0.000 2.093 11 L HA -0.177 3.104 4.340 -1.765 0.000 0.208 11 L C 2.099 178.973 176.870 0.007 0.000 1.085 11 L CA 1.731 56.576 54.840 0.009 0.000 0.755 11 L CB -0.847 41.210 42.059 -0.004 0.000 0.904 11 L HN 0.284 8.514 8.230 -0.000 0.000 0.435 12 D N -0.311 120.094 120.400 0.008 0.000 2.097 12 D HA -0.202 3.379 4.640 -1.765 0.000 0.195 12 D C 2.317 178.628 176.300 0.018 0.000 0.989 12 D CA 1.712 55.717 54.000 0.009 0.000 0.827 12 D CB -0.208 40.598 40.800 0.011 0.000 0.966 12 D HN 0.385 8.755 8.370 -0.000 0.000 0.456 13 L N 0.622 121.862 121.223 0.028 0.000 2.141 13 L HA -0.139 3.142 4.340 -1.765 0.000 0.209 13 L C 2.612 179.494 176.870 0.019 0.000 1.094 13 L CA 0.722 55.578 54.840 0.027 0.000 0.763 13 L CB -0.373 41.706 42.059 0.034 0.000 0.908 13 L HN 0.010 8.240 8.230 -0.000 0.000 0.437 14 S N 0.141 115.851 115.700 0.017 0.000 2.356 14 S HA -0.189 3.222 4.470 -1.765 0.000 0.223 14 S C 2.138 176.744 174.600 0.010 0.000 1.032 14 S CA 1.217 59.425 58.200 0.013 0.000 1.005 14 S CB -0.055 63.152 63.200 0.012 0.000 0.867 14 S HN 0.342 8.652 8.310 -0.000 0.000 0.449 15 R N 0.538 121.043 120.500 0.008 0.000 2.096 15 R HA -0.042 3.239 4.340 -1.765 0.000 0.235 15 R C 1.954 178.258 176.300 0.006 0.000 1.127 15 R CA 1.587 57.690 56.100 0.005 0.000 0.968 15 R CB -0.434 29.866 30.300 0.001 0.000 0.861 15 R HN 0.438 8.708 8.270 -0.000 0.000 0.440 16 D N 0.403 120.808 120.400 0.009 0.000 2.117 16 D HA -0.183 3.398 4.640 -1.765 0.000 0.197 16 D C 1.710 178.015 176.300 0.009 0.000 0.987 16 D CA 1.146 55.152 54.000 0.009 0.000 0.829 16 D CB -0.095 40.712 40.800 0.012 0.000 0.961 16 D HN 0.341 8.711 8.370 -0.000 0.000 0.460 17 E N -0.137 120.069 120.200 0.010 0.000 2.072 17 E HA -0.140 3.151 4.350 -1.765 0.000 0.191 17 E C 1.960 178.565 176.600 0.008 0.000 0.985 17 E CA 0.895 57.301 56.400 0.010 0.000 0.801 17 E CB 0.011 29.718 29.700 0.011 0.000 0.750 17 E HN 0.162 8.522 8.360 -0.000 0.000 0.452 18 C N 0.959 120.264 119.300 0.008 0.000 2.413 18 C HA -0.099 3.302 4.460 -1.765 0.000 0.276 18 C C 2.456 177.450 174.990 0.007 0.000 1.248 18 C CA 0.997 60.019 59.018 0.007 0.000 1.742 18 C CB -0.709 27.035 27.740 0.006 0.000 2.017 18 C HN 0.441 8.671 8.230 -0.000 0.000 0.481 19 K N 0.266 120.670 120.400 0.006 0.000 2.057 19 K HA -0.115 3.146 4.320 -1.765 0.000 0.207 19 K C 2.317 178.920 176.600 0.006 0.000 1.049 19 K CA 1.221 57.511 56.287 0.005 0.000 0.931 19 K CB -0.207 32.295 32.500 0.004 0.000 0.714 19 K HN 0.501 8.751 8.250 -0.000 0.000 0.440 20 R N 0.623 121.127 120.500 0.007 0.000 2.081 20 R HA -0.100 3.182 4.340 -1.765 0.000 0.235 20 R C 2.338 178.643 176.300 0.008 0.000 1.131 20 R CA 1.420 57.524 56.100 0.007 0.000 0.960 20 R CB -0.460 29.844 30.300 0.008 0.000 0.856 20 R HN 0.208 8.478 8.270 -0.000 0.000 0.436 21 I N 0.668 121.243 120.570 0.009 0.000 2.179 21 I HA -0.280 2.831 4.170 -1.765 0.000 0.242 21 I C 2.405 178.529 176.117 0.011 0.000 1.088 21 I CA 0.780 62.085 61.300 0.010 0.000 1.357 21 I CB -0.286 37.720 38.000 0.009 0.000 1.051 21 I HN 0.119 8.329 8.210 -0.000 0.000 0.409 22 L N 1.104 122.333 121.223 0.010 0.000 2.012 22 L HA -0.225 3.056 4.340 -1.765 0.000 0.210 22 L C 2.619 179.497 176.870 0.013 0.000 1.073 22 L CA 1.883 56.730 54.840 0.011 0.000 0.748 22 L CB -0.591 41.473 42.059 0.009 0.000 0.891 22 L HN 0.081 8.311 8.230 -0.000 0.000 0.431 23 R N -0.577 119.929 120.500 0.010 0.000 2.096 23 R HA -0.148 3.133 4.340 -1.765 0.000 0.235 23 R C 2.279 178.588 176.300 0.015 0.000 1.127 23 R CA 1.641 57.746 56.100 0.009 0.000 0.968 23 R CB -0.278 30.025 30.300 0.005 0.000 0.861 23 R HN 0.421 8.691 8.270 -0.000 0.000 0.440 24 K N 0.225 120.634 120.400 0.015 0.000 2.057 24 K HA -0.136 3.125 4.320 -1.765 0.000 0.207 24 K C 1.971 178.586 176.600 0.025 0.000 1.049 24 K CA 0.897 57.195 56.287 0.019 0.000 0.931 24 K CB -0.174 32.335 32.500 0.015 0.000 0.714 24 K HN 0.010 8.260 8.250 -0.000 0.000 0.440 25 L N 2.113 123.350 121.223 0.024 0.000 2.046 25 L HA -0.177 3.104 4.340 -1.765 0.000 0.208 25 L C 1.889 178.783 176.870 0.040 0.000 1.077 25 L CA 1.772 56.629 54.840 0.028 0.000 0.747 25 L CB -0.480 41.593 42.059 0.023 0.000 0.896 25 L HN 0.173 8.403 8.230 -0.000 0.000 0.432 26 E N -1.230 118.993 120.200 0.039 0.000 2.051 26 E HA -0.256 3.035 4.350 -1.765 0.000 0.192 26 E C 2.074 178.723 176.600 0.081 0.000 0.991 26 E CA 1.235 57.666 56.400 0.052 0.000 0.799 26 E CB -0.273 29.444 29.700 0.028 0.000 0.748 26 E HN 0.280 8.640 8.360 -0.000 0.000 0.449 27 L N 1.547 122.808 121.223 0.063 0.000 2.056 27 L HA -0.164 3.117 4.340 -1.765 0.000 0.207 27 L C 2.203 179.140 176.870 0.111 0.000 1.078 27 L CA 1.838 56.732 54.840 0.090 0.000 0.749 27 L CB -0.343 41.748 42.059 0.054 0.000 0.901 27 L HN 0.077 8.307 8.230 -0.000 0.000 0.433 28 E N -0.681 119.562 120.200 0.072 0.000 2.077 28 E HA -0.244 3.047 4.350 -1.765 0.000 0.193 28 E C 2.082 178.721 176.600 0.065 0.000 0.989 28 E CA 1.166 57.600 56.400 0.056 0.000 0.800 28 E CB -0.130 29.591 29.700 0.035 0.000 0.746 28 E HN 0.607 8.967 8.360 -0.000 0.000 0.452 29 A N 0.262 123.130 122.820 0.079 0.000 1.877 29 A HA -0.212 3.049 4.320 -1.765 0.000 0.216 29 A C 2.057 179.702 177.584 0.102 0.000 1.186 29 A CA 1.537 53.621 52.037 0.078 0.000 0.620 29 A CB -0.977 18.072 19.000 0.082 0.000 0.822 29 A HN 0.557 8.707 8.150 -0.000 0.000 0.443 30 Y N 0.484 120.802 120.300 0.030 0.000 2.200 30 Y HA -0.057 3.436 4.550 -1.760 0.000 0.290 30 Y C 2.699 178.625 175.900 0.042 0.000 1.137 30 Y CA 1.208 59.335 58.100 0.046 0.000 1.163 30 Y CB -0.489 38.004 38.460 0.056 0.000 0.988 30 Y HN 0.309 8.589 8.280 -0.000 0.000 0.518 31 A N -0.102 122.787 122.820 0.114 0.000 1.940 31 A HA -0.129 3.132 4.320 -1.765 0.000 0.219 31 A C 2.465 180.014 177.584 -0.059 0.000 1.176 31 A CA 1.721 53.766 52.037 0.013 0.000 0.631 31 A CB -1.658 17.368 19.000 0.044 0.000 0.814 31 A HN 0.583 8.733 8.150 -0.000 0.000 0.446 32 G N -0.636 108.144 108.800 -0.033 0.000 2.418 32 G HA2 -0.087 2.814 3.960 -1.765 0.000 0.217 32 G HA3 -0.087 2.814 3.960 -1.765 0.000 0.217 32 G C 1.488 176.347 174.900 -0.069 0.000 1.158 32 G CA 1.217 46.292 45.100 -0.042 0.000 0.771 32 G HN 0.324 8.614 8.290 -0.000 0.000 0.545 33 V N 1.593 121.448 119.914 -0.100 0.000 2.307 33 V HA -0.121 2.940 4.120 -1.765 0.000 0.245 33 V C 2.796 178.814 176.094 -0.126 0.000 1.045 33 V CA 1.029 63.264 62.300 -0.109 0.000 1.024 33 V CB -0.345 31.394 31.823 -0.140 0.000 0.651 33 V HN 0.264 8.454 8.190 -0.000 0.000 0.449 34 I N 0.379 120.815 120.570 -0.224 0.000 2.208 34 I HA -0.216 2.895 4.170 -1.765 0.000 0.245 34 I C 2.590 178.575 176.117 -0.221 0.000 1.097 34 I CA 1.744 62.923 61.300 -0.201 0.000 1.363 34 I CB -1.308 36.543 38.000 -0.248 0.000 1.051 34 I HN 0.312 8.522 8.210 -0.000 0.000 0.413 35 S N 0.990 116.585 115.700 -0.175 0.000 2.356 35 S HA -0.141 3.270 4.470 -1.765 0.000 0.223 35 S C 2.237 176.771 174.600 -0.110 0.000 1.032 35 S CA 1.437 59.541 58.200 -0.159 0.000 1.005 35 S CB -0.322 62.815 63.200 -0.105 0.000 0.867 35 S HN 0.567 8.877 8.310 -0.000 0.000 0.449 36 A N 1.391 124.175 122.820 -0.061 0.000 1.898 36 A HA 0.031 3.293 4.320 -1.765 0.000 0.216 36 A C 2.117 179.715 177.584 0.024 0.000 1.181 36 A CA 1.082 53.108 52.037 -0.018 0.000 0.620 36 A CB -0.705 18.291 19.000 -0.007 0.000 0.819 36 A HN 0.449 8.599 8.150 -0.000 0.000 0.442 37 L N -1.057 120.206 121.223 0.067 0.000 2.093 37 L HA -0.139 3.142 4.340 -1.765 0.000 0.208 37 L C 2.817 179.886 176.870 0.332 0.000 1.085 37 L CA 1.301 56.278 54.840 0.227 0.000 0.755 37 L CB -0.543 41.739 42.059 0.373 0.000 0.904 37 L HN 0.396 8.626 8.230 -0.000 0.000 0.435 38 R N 0.950 121.463 120.500 0.021 0.000 2.092 38 R HA -0.125 3.156 4.340 -1.765 0.000 0.231 38 R C 2.116 178.404 176.300 -0.020 0.000 1.119 38 R CA 1.559 57.523 56.100 -0.227 0.000 0.970 38 R CB -0.218 29.606 30.300 -0.792 0.000 0.864 38 R HN 0.329 8.599 8.270 -0.000 0.000 0.440 39 A N 0.718 123.522 122.820 -0.026 0.000 2.066 39 A HA -0.122 3.139 4.320 -1.765 0.000 0.218 39 A C 2.000 179.613 177.584 0.049 0.000 1.157 39 A CA 0.871 52.909 52.037 0.001 0.000 0.670 39 A CB -0.220 18.770 19.000 -0.016 0.000 0.804 39 A HN 0.464 8.614 8.150 -0.000 0.000 0.453 40 Q N -1.158 118.692 119.800 0.085 0.000 2.230 40 Q HA 0.283 3.564 4.340 -1.765 0.000 0.202 40 Q C 1.054 177.118 176.000 0.107 0.000 0.963 40 Q CA 0.590 56.445 55.803 0.087 0.000 0.866 40 Q CB -0.010 28.783 28.738 0.092 0.000 0.931 40 Q HN 0.748 9.018 8.270 -0.000 0.000 0.452 41 G N 0.154 109.058 108.800 0.173 0.000 2.320 41 G HA2 -0.108 2.793 3.960 -1.765 0.000 0.274 41 G HA3 -0.108 2.793 3.960 -1.765 0.000 0.274 41 G C -1.781 173.308 174.900 0.315 0.000 1.324 41 G CA -0.689 44.518 45.100 0.177 0.000 0.957 41 G HN 0.052 8.342 8.290 -0.000 0.000 0.481 42 D N -0.546 119.963 120.400 0.182 0.000 2.360 42 D HA 0.471 4.052 4.640 -1.765 0.000 0.242 42 D C 0.575 176.704 176.300 -0.285 0.000 1.184 42 D CA -0.352 53.689 54.000 0.068 0.000 0.930 42 D CB 1.211 42.013 40.800 0.003 0.000 1.161 42 D HN 0.496 8.866 8.370 -0.000 0.000 0.447 43 L N 1.682 122.327 121.223 -0.963 0.000 2.456 43 L HA 0.245 3.526 4.340 -1.765 0.000 0.272 43 L C 0.361 176.943 176.870 -0.480 0.000 1.189 43 L CA 0.536 54.712 54.840 -1.107 0.000 0.846 43 L CB 0.546 41.734 42.059 -1.453 0.000 1.111 43 L HN 0.547 8.777 8.230 -0.000 0.000 0.475 44 T N 0.859 115.205 114.554 -0.347 0.000 2.926 44 T HA 0.326 3.617 4.350 -1.765 0.000 0.289 44 T C 0.734 175.337 174.700 -0.162 0.000 1.054 44 T CA -0.723 61.260 62.100 -0.194 0.000 1.015 44 T CB 1.321 70.115 68.868 -0.124 0.000 1.167 44 T HN 0.630 8.870 8.240 -0.000 0.000 0.526 45 K N 0.662 120.998 120.400 -0.106 0.000 2.057 45 K HA -0.198 3.063 4.320 -1.765 0.000 0.207 45 K C 1.966 178.527 176.600 -0.066 0.000 1.049 45 K CA 2.288 58.528 56.287 -0.078 0.000 0.931 45 K CB -0.376 32.091 32.500 -0.054 0.000 0.714 45 K HN 0.893 9.143 8.250 -0.000 0.000 0.440 46 E N 0.763 120.928 120.200 -0.059 0.000 2.085 46 E HA -0.206 3.085 4.350 -1.765 0.000 0.194 46 E C 1.793 178.366 176.600 -0.044 0.000 0.994 46 E CA 1.536 57.911 56.400 -0.042 0.000 0.801 46 E CB -0.103 29.577 29.700 -0.034 0.000 0.743 46 E HN 0.248 8.608 8.360 -0.000 0.000 0.453 47 K N 0.646 121.004 120.400 -0.070 0.000 2.103 47 K HA -0.091 3.170 4.320 -1.765 0.000 0.204 47 K C 2.243 178.809 176.600 -0.057 0.000 1.052 47 K CA 1.240 57.489 56.287 -0.063 0.000 0.945 47 K CB -0.110 32.329 32.500 -0.102 0.000 0.722 47 K HN 0.091 8.341 8.250 -0.000 0.000 0.443 48 K N 1.299 121.645 120.400 -0.090 0.000 2.057 48 K HA -0.201 3.060 4.320 -1.765 0.000 0.207 48 K C 1.200 177.788 176.600 -0.019 0.000 1.049 48 K CA 1.953 58.210 56.287 -0.050 0.000 0.931 48 K CB 0.039 32.500 32.500 -0.066 0.000 0.714 48 K HN 0.019 8.269 8.250 -0.000 0.000 0.440 49 D N 0.978 121.363 120.400 -0.025 0.000 2.117 49 D HA -0.176 3.405 4.640 -1.765 0.000 0.197 49 D C 1.863 178.163 176.300 0.000 0.000 0.987 49 D CA 0.814 54.805 54.000 -0.015 0.000 0.829 49 D CB -0.254 40.536 40.800 -0.017 0.000 0.961 49 D HN 0.176 8.546 8.370 -0.000 0.000 0.460 50 L N 0.589 121.815 121.223 0.006 0.000 2.017 50 L HA -0.093 3.188 4.340 -1.765 0.000 0.208 50 L C 2.108 179.009 176.870 0.052 0.000 1.073 50 L CA 1.417 56.270 54.840 0.022 0.000 0.745 50 L CB -0.643 41.427 42.059 0.017 0.000 0.894 50 L HN 0.007 8.237 8.230 -0.000 0.000 0.432 51 L N -0.478 120.784 121.223 0.065 0.000 2.079 51 L HA -0.151 3.131 4.340 -1.765 0.000 0.210 51 L C 2.530 179.481 176.870 0.135 0.000 1.081 51 L CA 1.252 56.177 54.840 0.142 0.000 0.752 51 L CB -1.393 40.773 42.059 0.178 0.000 0.896 51 L HN 0.496 8.726 8.230 -0.000 0.000 0.433 52 G N -0.560 108.255 108.800 0.025 0.000 2.418 52 G HA2 -0.224 2.677 3.960 -1.765 0.000 0.217 52 G HA3 -0.224 2.677 3.960 -1.765 0.000 0.217 52 G C 1.472 176.372 174.900 0.000 0.000 1.158 52 G CA 0.429 45.513 45.100 -0.028 0.000 0.771 52 G HN 0.282 8.572 8.290 -0.000 0.000 0.545 53 E N 0.385 120.598 120.200 0.023 0.000 2.106 53 E HA 0.010 3.301 4.350 -1.765 0.000 0.192 53 E C 2.670 179.300 176.600 0.051 0.000 0.984 53 E CA 0.294 56.709 56.400 0.025 0.000 0.806 53 E CB -0.367 29.347 29.700 0.023 0.000 0.750 53 E HN 0.423 8.783 8.360 -0.000 0.000 0.458 54 L N 1.473 122.759 121.223 0.105 0.000 2.093 54 L HA -0.168 3.113 4.340 -1.765 0.000 0.208 54 L C 2.602 179.562 176.870 0.150 0.000 1.085 54 L CA 1.460 56.398 54.840 0.165 0.000 0.755 54 L CB -0.407 41.803 42.059 0.251 0.000 0.904 54 L HN 0.153 8.383 8.230 -0.000 0.000 0.435 55 S N -0.735 115.023 115.700 0.096 0.000 2.402 55 S HA -0.183 3.228 4.470 -1.765 0.000 0.229 55 S C 1.898 176.429 174.600 -0.114 0.000 1.021 55 S CA 0.765 58.855 58.200 -0.182 0.000 0.974 55 S CB -0.196 62.818 63.200 -0.311 0.000 0.800 55 S HN 0.366 8.676 8.310 -0.000 0.000 0.484 56 K N 0.524 120.894 120.400 -0.049 0.000 2.025 56 K HA 0.098 3.359 4.320 -1.765 0.000 0.207 56 K C 2.197 178.783 176.600 -0.023 0.000 1.049 56 K CA 1.209 57.473 56.287 -0.039 0.000 0.933 56 K CB -0.587 31.899 32.500 -0.023 0.000 0.714 56 K HN 0.257 8.507 8.250 -0.000 0.000 0.438 57 V N 1.517 121.431 119.914 0.000 0.000 2.667 57 V HA -0.108 2.953 4.120 -1.765 0.000 0.252 57 V C 1.535 177.634 176.094 0.009 0.000 1.065 57 V CA 1.389 63.695 62.300 0.009 0.000 1.083 57 V CB -0.097 31.740 31.823 0.023 0.000 0.692 57 V HN 0.259 8.449 8.190 -0.000 0.000 0.468 58 L N -0.178 121.049 121.223 0.008 0.000 2.592 58 L HA 0.254 3.535 4.340 -1.765 0.000 0.227 58 L C 1.088 177.937 176.870 -0.034 0.000 1.127 58 L CA 0.412 55.255 54.840 0.006 0.000 0.884 58 L CB -0.015 42.075 42.059 0.051 0.000 1.065 58 L HN 0.333 8.563 8.230 -0.000 0.000 0.457 59 S N 1.209 116.877 115.700 -0.053 0.000 3.711 59 S HA -0.115 3.296 4.470 -1.765 0.000 0.374 59 S C 0.093 174.637 174.600 -0.094 0.000 0.969 59 S CA 0.254 58.418 58.200 -0.060 0.000 1.198 59 S CB -1.200 61.980 63.200 -0.034 0.000 0.903 59 S HN 0.187 8.497 8.310 -0.000 0.000 0.493 60 I N 2.491 122.959 120.570 -0.170 0.000 2.321 60 I HA 0.323 3.434 4.170 -1.765 0.000 0.291 60 I C 1.153 177.160 176.117 -0.183 0.000 0.998 60 I CA -0.514 60.641 61.300 -0.242 0.000 1.227 60 I CB 1.131 38.788 38.000 -0.572 0.000 1.368 60 I HN 0.492 8.702 8.210 -0.000 0.000 0.466 61 S N 3.464 119.102 115.700 -0.104 0.000 2.600 61 S HA 0.127 3.539 4.470 -1.765 0.000 0.265 61 S C 1.472 176.059 174.600 -0.023 0.000 1.325 61 S CA 0.099 58.266 58.200 -0.056 0.000 1.002 61 S CB 0.851 64.035 63.200 -0.026 0.000 0.921 61 S HN 0.759 9.069 8.310 -0.000 0.000 0.554 62 T N -0.984 113.573 114.554 0.005 0.000 2.833 62 T HA -0.191 3.100 4.350 -1.765 0.000 0.269 62 T C 1.538 176.304 174.700 0.111 0.000 1.054 62 T CA 1.373 63.517 62.100 0.072 0.000 1.135 62 T CB -0.917 67.983 68.868 0.054 0.000 0.869 62 T HN 0.868 9.108 8.240 -0.000 0.000 0.466 63 E N 1.540 121.774 120.200 0.056 0.000 2.051 63 E HA -0.224 3.067 4.350 -1.765 0.000 0.192 63 E C 2.454 179.082 176.600 0.046 0.000 0.991 63 E CA 1.151 57.578 56.400 0.044 0.000 0.799 63 E CB -0.359 29.355 29.700 0.024 0.000 0.748 63 E HN 0.389 8.749 8.360 -0.000 0.000 0.449 64 R N 0.921 121.443 120.500 0.037 0.000 2.092 64 R HA -0.170 3.111 4.340 -1.765 0.000 0.231 64 R C 2.266 178.614 176.300 0.080 0.000 1.119 64 R CA 1.994 58.114 56.100 0.034 0.000 0.970 64 R CB -0.851 29.448 30.300 -0.000 0.000 0.864 64 R HN 0.494 8.764 8.270 -0.000 0.000 0.440 65 H N 0.088 119.162 119.070 0.006 0.000 2.290 65 H HA -0.008 3.482 4.556 -1.777 0.000 0.298 65 H C 1.847 177.272 175.328 0.161 0.000 1.087 65 H CA 2.362 58.486 56.048 0.127 0.000 1.291 65 H CB -0.036 29.775 29.762 0.082 0.000 1.369 65 H HN 0.130 8.410 8.280 -0.000 0.000 0.492 66 R N -0.159 120.273 120.500 -0.113 0.000 2.081 66 R HA -0.081 3.200 4.340 -1.765 0.000 0.235 66 R C 2.560 178.803 176.300 -0.096 0.000 1.131 66 R CA 1.034 57.035 56.100 -0.165 0.000 0.960 66 R CB -0.403 29.897 30.300 -0.001 0.000 0.856 66 R HN 0.480 8.750 8.270 -0.000 0.000 0.436 67 A N 1.168 123.969 122.820 -0.032 0.000 1.933 67 A HA -0.152 3.109 4.320 -1.765 0.000 0.218 67 A C 1.858 179.425 177.584 -0.028 0.000 1.175 67 A CA 1.219 53.243 52.037 -0.021 0.000 0.628 67 A CB -0.164 18.837 19.000 0.002 0.000 0.814 67 A HN 0.163 8.313 8.150 -0.000 0.000 0.444 68 E N -0.106 120.091 120.200 -0.005 0.000 2.106 68 E HA -0.090 3.201 4.350 -1.765 0.000 0.192 68 E C 2.208 178.755 176.600 -0.088 0.000 0.984 68 E CA 1.120 57.518 56.400 -0.003 0.000 0.806 68 E CB -0.648 29.125 29.700 0.121 0.000 0.750 68 E HN 0.379 8.739 8.360 -0.000 0.000 0.458 69 V N 1.625 121.462 119.914 -0.129 0.000 2.287 69 V HA -0.282 2.779 4.120 -1.765 0.000 0.248 69 V C 2.445 178.457 176.094 -0.138 0.000 1.053 69 V CA 1.936 64.151 62.300 -0.141 0.000 1.027 69 V CB -0.421 31.357 31.823 -0.074 0.000 0.646 69 V HN 0.207 8.397 8.190 -0.000 0.000 0.447 70 R N -0.597 119.851 120.500 -0.087 0.000 2.081 70 R HA -0.140 3.141 4.340 -1.765 0.000 0.235 70 R C 2.558 178.805 176.300 -0.090 0.000 1.131 70 R CA 1.416 57.477 56.100 -0.066 0.000 0.960 70 R CB -0.450 29.827 30.300 -0.037 0.000 0.856 70 R HN 0.400 8.670 8.270 -0.000 0.000 0.436 71 R N 0.896 121.343 120.500 -0.088 0.000 2.096 71 R HA -0.171 3.110 4.340 -1.765 0.000 0.240 71 R C 2.071 178.295 176.300 -0.128 0.000 1.139 71 R CA 1.884 57.932 56.100 -0.086 0.000 0.952 71 R CB -0.263 29.997 30.300 -0.067 0.000 0.854 71 R HN 0.244 8.514 8.270 -0.000 0.000 0.436 72 A N 0.388 123.092 122.820 -0.194 0.000 1.898 72 A HA -0.108 3.153 4.320 -1.765 0.000 0.216 72 A C 2.254 179.660 177.584 -0.296 0.000 1.181 72 A CA 1.402 53.274 52.037 -0.276 0.000 0.620 72 A CB -0.873 17.872 19.000 -0.425 0.000 0.819 72 A HN 0.302 8.452 8.150 -0.000 0.000 0.442 73 V N 1.081 120.814 119.914 -0.302 0.000 2.324 73 V HA -0.269 2.792 4.120 -1.765 0.000 0.250 73 V C 1.744 177.764 176.094 -0.125 0.000 1.060 73 V CA 2.784 64.955 62.300 -0.214 0.000 1.042 73 V CB -0.776 30.981 31.823 -0.109 0.000 0.650 73 V HN 0.632 8.822 8.190 -0.000 0.000 0.450 74 N N 0.097 118.736 118.700 -0.101 0.000 2.463 74 N HA -0.007 3.674 4.740 -1.765 0.000 0.181 74 N C 0.654 176.123 175.510 -0.068 0.000 1.078 74 N CA 0.554 53.562 53.050 -0.069 0.000 0.902 74 N CB -0.423 38.031 38.487 -0.054 0.000 0.970 74 N HN 0.630 9.010 8.380 -0.000 0.000 0.451 75 D N 1.570 121.918 120.400 -0.086 0.000 2.382 75 D HA -0.026 3.555 4.640 -1.765 0.000 0.259 75 D C 0.605 176.868 176.300 -0.063 0.000 1.224 75 D CA 0.224 54.180 54.000 -0.073 0.000 0.894 75 D CB 1.032 41.779 40.800 -0.088 0.000 1.127 75 D HN 0.177 8.547 8.370 -0.000 0.000 0.487 76 E N 3.156 123.327 120.200 -0.048 0.000 2.110 76 E HA -0.197 3.094 4.350 -1.765 0.000 0.193 76 E C 1.915 178.493 176.600 -0.036 0.000 0.988 76 E CA 0.594 56.969 56.400 -0.042 0.000 0.804 76 E CB 0.254 29.932 29.700 -0.035 0.000 0.745 76 E HN 0.479 8.839 8.360 -0.000 0.000 0.458 77 R N 0.898 121.377 120.500 -0.035 0.000 2.073 77 R HA -0.131 3.150 4.340 -1.765 0.000 0.234 77 R C 2.279 178.561 176.300 -0.029 0.000 1.134 77 R CA 1.087 57.170 56.100 -0.027 0.000 0.952 77 R CB -0.167 30.117 30.300 -0.027 0.000 0.850 77 R HN 0.146 8.416 8.270 -0.000 0.000 0.433 78 L N -0.061 121.133 121.223 -0.049 0.000 2.093 78 L HA -0.128 3.153 4.340 -1.765 0.000 0.208 78 L C 2.381 179.226 176.870 -0.043 0.000 1.085 78 L CA 1.579 56.383 54.840 -0.059 0.000 0.755 78 L CB -0.605 41.390 42.059 -0.107 0.000 0.904 78 L HN 0.288 8.518 8.230 -0.000 0.000 0.435 79 T N -1.178 113.350 114.554 -0.043 0.000 2.746 79 T HA -0.172 3.119 4.350 -1.765 0.000 0.267 79 T C 1.939 176.655 174.700 0.027 0.000 1.039 79 T CA 1.869 63.959 62.100 -0.017 0.000 1.142 79 T CB -0.256 68.592 68.868 -0.034 0.000 0.866 79 T HN 0.323 8.563 8.240 -0.000 0.000 0.444 80 T N 2.457 117.020 114.554 0.016 0.000 2.746 80 T HA -0.021 3.270 4.350 -1.765 0.000 0.267 80 T C 1.949 176.698 174.700 0.083 0.000 1.039 80 T CA 0.755 62.887 62.100 0.053 0.000 1.142 80 T CB -0.276 68.605 68.868 0.022 0.000 0.866 80 T HN 0.220 8.460 8.240 -0.000 0.000 0.444 81 I N 1.600 122.194 120.570 0.039 0.000 2.179 81 I HA -0.149 2.962 4.170 -1.765 0.000 0.242 81 I C 2.961 179.105 176.117 0.045 0.000 1.088 81 I CA 1.338 62.657 61.300 0.033 0.000 1.357 81 I CB -1.506 36.500 38.000 0.010 0.000 1.051 81 I HN 0.194 8.404 8.210 -0.000 0.000 0.409 82 A N 0.155 123.006 122.820 0.052 0.000 1.908 82 A HA -0.297 2.964 4.320 -1.765 0.000 0.218 82 A C 2.265 179.899 177.584 0.083 0.000 1.181 82 A CA 2.153 54.229 52.037 0.066 0.000 0.627 82 A CB -1.120 17.925 19.000 0.075 0.000 0.818 82 A HN 0.563 8.713 8.150 -0.000 0.000 0.445 83 H N 0.334 119.411 119.070 0.012 0.000 2.352 83 H HA -0.078 3.415 4.556 -1.770 0.000 0.299 83 H C 2.021 177.355 175.328 0.010 0.000 1.097 83 H CA 2.135 58.190 56.048 0.012 0.000 1.311 83 H CB -0.174 29.592 29.762 0.006 0.000 1.377 83 H HN 0.516 8.796 8.280 -0.000 0.000 0.504 84 N N -0.769 117.914 118.700 -0.029 0.000 2.171 84 N HA -0.105 3.576 4.740 -1.765 0.000 0.184 84 N C 1.434 176.901 175.510 -0.072 0.000 1.021 84 N CA 1.292 54.296 53.050 -0.076 0.000 0.854 84 N CB 0.115 38.606 38.487 0.006 0.000 0.994 84 N HN 0.367 8.747 8.380 -0.000 0.000 0.426 85 M N -0.354 119.229 119.600 -0.029 0.000 2.394 85 M HA 0.102 3.523 4.480 -1.765 0.000 0.266 85 M C 1.572 177.858 176.300 -0.022 0.000 1.098 85 M CA 0.996 56.285 55.300 -0.018 0.000 1.149 85 M CB -0.306 32.297 32.600 0.004 0.000 1.369 85 M HN -0.103 8.187 8.290 -0.000 0.000 0.450 86 S N -1.036 114.651 115.700 -0.020 0.000 2.593 86 S HA 0.494 3.905 4.470 -1.765 0.000 0.235 86 S C 0.707 175.289 174.600 -0.031 0.000 1.059 86 S CA 0.411 58.605 58.200 -0.009 0.000 0.953 86 S CB 1.168 64.385 63.200 0.028 0.000 0.897 86 S HN 0.632 8.942 8.310 -0.000 0.000 0.507 87 G N 1.892 110.646 108.800 -0.077 0.000 2.525 87 G HA2 -0.081 2.820 3.960 -1.765 0.000 0.685 87 G HA3 -0.081 2.820 3.960 -1.765 0.000 0.685 87 G C -2.857 172.045 174.900 0.004 0.000 1.290 87 G CA -0.594 44.438 45.100 -0.114 0.000 0.915 87 G HN -0.008 8.282 8.290 -0.000 0.000 0.548 88 P HA 0.016 4.436 4.420 -0.000 0.000 0.231 88 P C 0.824 178.189 177.300 0.108 0.000 1.158 88 P CA 0.823 64.031 63.100 0.179 0.000 0.763 88 P CB -0.129 31.662 31.700 0.152 0.000 0.805 89 N N -0.130 118.612 118.700 0.070 0.000 2.652 89 N HA 0.028 3.709 4.740 -1.765 0.000 0.259 89 N C 0.872 176.431 175.510 0.082 0.000 1.240 89 N CA 0.003 53.091 53.050 0.065 0.000 0.951 89 N CB -0.027 38.486 38.487 0.042 0.000 1.281 89 N HN 0.123 8.503 8.380 -0.000 0.000 0.507 90 S N -1.385 114.379 115.700 0.107 0.000 2.540 90 S HA 0.111 3.522 4.470 -1.765 0.000 0.218 90 S C 0.964 175.689 174.600 0.209 0.000 0.977 90 S CA -0.195 58.089 58.200 0.139 0.000 0.918 90 S CB 0.389 63.668 63.200 0.132 0.000 0.806 90 S HN 0.122 8.432 8.310 -0.000 0.000 0.496 91 S N 0.012 115.821 115.700 0.181 0.000 2.817 91 S HA 0.331 3.742 4.470 -1.765 0.000 0.262 91 S C 0.353 175.074 174.600 0.200 0.000 1.051 91 S CA -0.386 57.966 58.200 0.254 0.000 1.185 91 S CB 0.341 63.631 63.200 0.150 0.000 1.152 91 S HN 0.347 8.657 8.310 -0.000 0.000 0.653 92 S N 1.363 117.133 115.700 0.117 0.000 2.598 92 S HA 0.221 3.632 4.470 -1.765 0.000 0.256 92 S C 0.956 175.590 174.600 0.057 0.000 1.350 92 S CA 0.335 58.579 58.200 0.075 0.000 0.984 92 S CB 0.141 63.367 63.200 0.042 0.000 0.930 92 S HN 0.403 8.713 8.310 -0.000 0.000 0.577 93 E N -0.284 119.931 120.200 0.024 0.000 4.429 93 E HA -0.274 3.017 4.350 -1.765 0.000 0.185 93 E C 1.143 177.730 176.600 -0.020 0.000 1.272 93 E CA 2.400 58.775 56.400 -0.042 0.000 2.340 93 E CB -1.715 27.901 29.700 -0.141 0.000 1.837 93 E HN 0.859 9.219 8.360 -0.000 0.000 0.389 94 W N 1.711 123.019 121.300 0.012 0.000 2.333 94 W HA -0.128 4.540 4.660 0.014 0.000 0.316 94 W C 2.963 179.483 176.519 0.001 0.000 1.215 94 W CA 1.866 59.215 57.345 0.007 0.000 1.278 94 W CB -0.628 28.831 29.460 -0.002 0.000 1.154 94 W HN 0.111 8.291 8.180 -0.000 0.000 0.486 95 S N 0.436 116.288 115.700 0.254 0.000 2.399 95 S HA -0.183 3.228 4.470 -1.765 0.000 0.231 95 S C 1.646 176.306 174.600 0.099 0.000 1.022 95 S CA 1.347 59.632 58.200 0.140 0.000 0.983 95 S CB -0.495 62.763 63.200 0.097 0.000 0.803 95 S HN 0.186 8.496 8.310 -0.000 0.000 0.480 96 I N 1.236 121.856 120.570 0.082 0.000 2.226 96 I HA -0.179 2.932 4.170 -1.765 0.000 0.245 96 I C 2.623 178.780 176.117 0.067 0.000 1.100 96 I CA 1.264 62.598 61.300 0.056 0.000 1.374 96 I CB -0.242 37.778 38.000 0.033 0.000 1.057 96 I HN 0.232 8.442 8.210 -0.000 0.000 0.413 97 E N 1.309 121.562 120.200 0.088 0.000 2.110 97 E HA -0.160 3.131 4.350 -1.765 0.000 0.193 97 E C 2.118 178.788 176.600 0.117 0.000 0.988 97 E CA 1.531 58.002 56.400 0.118 0.000 0.804 97 E CB -0.423 29.366 29.700 0.147 0.000 0.745 97 E HN 0.390 8.750 8.360 -0.000 0.000 0.458 98 G N -0.402 108.457 108.800 0.099 0.000 2.598 98 G HA2 -0.167 2.734 3.960 -1.765 0.000 0.215 98 G HA3 -0.167 2.734 3.960 -1.765 0.000 0.215 98 G C 1.577 176.502 174.900 0.041 0.000 1.131 98 G CA 0.198 45.326 45.100 0.047 0.000 0.785 98 G HN 0.136 8.426 8.290 -0.000 0.000 0.539 99 R N -0.586 119.945 120.500 0.052 0.000 2.290 99 R HA 0.450 3.731 4.340 -1.765 0.000 0.197 99 R C 1.088 177.416 176.300 0.047 0.000 0.913 99 R CA 0.778 56.903 56.100 0.042 0.000 1.040 99 R CB 0.098 30.421 30.300 0.038 0.000 0.992 99 R HN 0.378 8.648 8.270 -0.000 0.000 0.500 100 R N 0.000 120.538 120.500 0.063 0.000 2.786 100 R HA 0.000 3.281 4.340 -1.765 0.000 0.208 100 R CA 0.000 56.141 56.100 0.069 0.000 0.921 100 R CB 0.000 30.329 30.300 0.048 0.000 0.687 100 R HN 0.000 8.270 8.270 -0.000 0.000 0.535