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 1ttg_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSDVPRDLEV VAATPTSLLI SWDAPAVTVR YYRITYGETG GNSPVQEFTV DATA SEQUENCE PGSKSTATIS GLKPGVDYTI TVYAVTGRGD SPASSKPISI NYRT 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 V HA 0.000 4.126 4.120 0.010 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 S N 4.579 120.290 115.700 0.019 0.000 2.752 2 S HA -0.102 4.383 4.470 0.024 0.000 0.329 2 S C -0.765 173.859 174.600 0.038 0.000 1.204 2 S CA 1.606 59.822 58.200 0.027 0.000 1.252 2 S CB -0.149 63.067 63.200 0.027 0.000 1.053 2 S HN -0.165 8.154 8.310 0.016 0.000 0.533 3 D N 4.550 124.972 120.400 0.037 0.000 2.643 3 D HA 0.146 4.821 4.640 0.058 0.000 0.244 3 D C -1.860 174.474 176.300 0.056 0.000 1.257 3 D CA -0.784 53.243 54.000 0.045 0.000 0.831 3 D CB 0.942 41.757 40.800 0.025 0.000 1.043 3 D HN -0.388 7.999 8.370 0.029 0.000 0.488 4 V N 0.058 120.012 119.914 0.067 0.000 2.483 4 V HA 0.167 4.329 4.120 0.069 0.000 0.297 4 V C -1.872 174.288 176.094 0.111 0.000 1.027 4 V CA -4.229 58.115 62.300 0.073 0.000 0.855 4 V CB 1.441 33.291 31.823 0.044 0.000 0.995 4 V HN -0.659 7.497 8.190 0.063 0.072 0.424 5 P HA 0.037 4.610 4.420 0.254 0.000 0.267 5 P C -1.438 175.942 177.300 0.134 0.000 1.201 5 P CA -0.033 63.194 63.100 0.210 0.000 0.775 5 P CB 0.478 32.325 31.700 0.246 0.000 0.854 6 R N -0.541 120.040 120.500 0.134 0.000 2.844 6 R HA 0.114 4.495 4.340 0.068 0.000 0.264 6 R C -1.747 174.597 176.300 0.073 0.000 1.077 6 R CA -1.561 54.587 56.100 0.080 0.000 0.953 6 R CB 2.092 32.423 30.300 0.052 0.000 1.272 6 R HN -0.333 8.040 8.270 0.173 0.000 0.447 7 D N -3.562 116.861 120.400 0.038 0.000 2.792 7 D HA -0.284 4.359 4.640 0.006 0.000 0.231 7 D C -1.408 174.913 176.300 0.034 0.000 1.160 7 D CA 1.414 55.426 54.000 0.020 0.000 0.697 7 D CB -0.519 40.283 40.800 0.003 0.000 1.070 7 D HN 0.184 8.572 8.370 0.029 0.000 0.426 8 L N -1.878 119.375 121.223 0.049 0.000 2.565 8 L HA -0.204 4.357 4.340 0.128 -0.144 0.275 8 L C 0.351 177.209 176.870 -0.020 0.000 1.137 8 L CA 1.090 55.963 54.840 0.056 0.000 0.915 8 L CB -0.304 41.777 42.059 0.037 0.000 1.232 8 L HN -0.268 7.960 8.230 0.045 0.029 0.473 9 E N 5.915 126.105 120.200 -0.017 0.000 2.458 9 E HA 0.213 4.463 4.350 -0.167 0.000 0.278 9 E C -1.919 174.642 176.600 -0.065 0.000 1.004 9 E CA -1.457 54.892 56.400 -0.086 0.000 0.823 9 E CB 4.700 34.361 29.700 -0.065 0.000 1.396 9 E HN -0.030 8.350 8.360 0.034 0.000 0.463 10 V N 1.634 121.492 119.914 -0.093 0.000 2.370 10 V HA 0.106 4.216 4.120 -0.016 0.000 0.279 10 V C 0.078 176.165 176.094 -0.012 0.000 1.029 10 V CA -0.739 61.540 62.300 -0.034 0.000 0.870 10 V CB 0.098 31.917 31.823 -0.006 0.000 0.984 10 V HN 0.385 8.492 8.190 -0.139 0.000 0.451 11 V N 6.691 126.602 119.914 -0.005 0.000 2.407 11 V HA -0.209 3.904 4.120 -0.011 0.000 0.245 11 V C 0.410 176.505 176.094 0.003 0.000 1.041 11 V CA 0.901 63.197 62.300 -0.007 0.000 1.040 11 V CB 0.196 32.011 31.823 -0.014 0.000 0.671 11 V HN 0.296 8.485 8.190 -0.001 0.000 0.455 12 A N -2.788 120.036 122.820 0.008 0.000 2.599 12 A HA 0.206 4.537 4.320 0.019 0.000 0.290 12 A C -2.899 174.695 177.584 0.017 0.000 1.101 12 A CA -0.103 51.942 52.037 0.013 0.000 0.674 12 A CB 2.065 21.068 19.000 0.005 0.000 1.277 12 A HN -0.713 7.440 8.150 0.006 0.000 0.419 13 A N 0.519 123.351 122.820 0.020 0.000 2.414 13 A HA 0.591 4.918 4.320 0.011 0.000 0.286 13 A C -0.960 176.633 177.584 0.016 0.000 1.073 13 A CA -0.332 51.717 52.037 0.020 0.000 0.727 13 A CB 1.605 20.626 19.000 0.035 0.000 1.215 13 A HN 0.262 8.424 8.150 0.020 0.000 0.430 14 T N 3.050 117.610 114.554 0.010 0.000 2.927 14 T HA 0.410 4.767 4.350 0.012 0.000 0.281 14 T C -0.349 174.360 174.700 0.015 0.000 0.998 14 T CA -3.069 59.038 62.100 0.011 0.000 1.019 14 T CB -0.680 68.193 68.868 0.008 0.000 1.061 14 T HN 0.672 8.915 8.240 0.005 0.000 0.518 15 P HA -0.031 4.402 4.420 0.021 0.000 0.236 15 P C -0.707 176.605 177.300 0.021 0.000 1.172 15 P CA 1.308 64.419 63.100 0.019 0.000 0.759 15 P CB -0.029 31.681 31.700 0.016 0.000 0.843 16 T N -6.012 108.553 114.554 0.018 0.000 4.048 16 T HA 0.099 4.465 4.350 0.027 0.000 0.321 16 T C -1.875 172.834 174.700 0.015 0.000 0.890 16 T CA -0.512 61.600 62.100 0.021 0.000 0.950 16 T CB 0.486 69.367 68.868 0.021 0.000 1.150 16 T HN -0.459 7.658 8.240 0.015 0.131 0.557 17 S N 0.266 115.970 115.700 0.006 0.000 2.580 17 S HA 0.241 4.796 4.470 -0.015 -0.093 0.281 17 S C -3.335 171.253 174.600 -0.019 0.000 1.129 17 S CA 0.359 58.555 58.200 -0.007 0.000 0.862 17 S CB 2.222 65.424 63.200 0.003 0.000 1.090 17 S HN -0.439 7.772 8.310 0.007 0.104 0.451 18 L N 2.786 123.983 121.223 -0.044 0.000 2.362 18 L HA 0.467 4.793 4.340 -0.023 0.000 0.271 18 L C -2.654 174.196 176.870 -0.034 0.000 1.002 18 L CA -0.772 54.040 54.840 -0.046 0.000 0.818 18 L CB 4.809 46.810 42.059 -0.097 0.000 1.298 18 L HN 0.576 8.770 8.230 -0.059 0.000 0.420 19 L N 4.733 125.948 121.223 -0.014 0.000 2.318 19 L HA 0.509 4.850 4.340 0.001 0.000 0.277 19 L C -1.603 175.275 176.870 0.013 0.000 1.008 19 L CA -1.209 53.630 54.840 -0.002 0.000 0.846 19 L CB 2.214 44.271 42.059 -0.004 0.000 1.220 19 L HN -0.225 7.999 8.230 -0.009 0.000 0.423 20 I N 0.691 121.286 120.570 0.041 0.000 2.664 20 I HA 0.686 4.884 4.170 0.047 0.000 0.308 20 I C -1.561 174.651 176.117 0.158 0.000 0.984 20 I CA -1.892 59.460 61.300 0.086 0.000 1.213 20 I CB 2.209 40.263 38.000 0.089 0.000 1.379 20 I HN -0.180 8.057 8.210 0.045 0.000 0.501 21 S N -0.683 115.121 115.700 0.173 0.000 2.649 21 S HA 0.660 5.270 4.470 0.028 -0.123 0.274 21 S C -1.029 173.685 174.600 0.190 0.000 1.176 21 S CA -0.776 57.484 58.200 0.100 0.000 0.988 21 S CB 2.201 65.376 63.200 -0.041 0.000 1.071 21 S HN -0.171 8.224 8.310 0.141 0.000 0.478 22 W N 3.273 124.510 121.300 -0.104 0.000 3.216 22 W HA 0.668 5.282 4.660 -0.077 0.000 0.617 22 W C -1.864 174.595 176.519 -0.099 0.000 1.901 22 W CA -1.134 56.152 57.345 -0.099 0.000 0.908 22 W CB 1.586 30.977 29.460 -0.115 0.000 3.078 22 W HN 0.117 8.154 8.180 -0.239 0.000 0.680 23 D N -0.781 119.546 120.400 -0.122 0.000 2.859 23 D HA 0.107 4.509 4.640 -0.397 0.000 0.223 23 D C -1.989 174.272 176.300 -0.066 0.000 1.218 23 D CA -0.437 53.438 54.000 -0.209 0.000 0.850 23 D CB 3.097 43.885 40.800 -0.021 0.000 1.656 23 D HN -0.324 8.344 8.370 0.496 0.000 0.484 24 A N 4.077 126.820 122.820 -0.129 0.000 2.304 24 A HA 0.545 5.028 4.320 0.272 0.000 0.323 24 A C -2.243 175.400 177.584 0.099 0.000 1.195 24 A CA -2.774 49.310 52.037 0.079 0.000 0.826 24 A CB 0.124 19.129 19.000 0.008 0.000 1.184 24 A HN 0.077 8.098 8.150 -0.216 0.000 0.496 25 P HA -0.095 4.370 4.420 0.075 0.000 0.278 25 P C -1.140 176.195 177.300 0.059 0.000 1.270 25 P CA -0.437 62.721 63.100 0.097 0.000 0.800 25 P CB 0.788 32.549 31.700 0.102 0.000 1.142 26 A N -1.087 121.756 122.820 0.037 0.000 2.197 26 A HA 0.154 4.483 4.320 0.015 0.000 0.210 26 A C 0.221 177.815 177.584 0.017 0.000 1.180 26 A CA 0.173 52.221 52.037 0.019 0.000 0.846 26 A CB 0.514 19.520 19.000 0.010 0.000 0.884 26 A HN 0.375 8.547 8.150 0.036 0.000 0.487 27 V N -3.019 116.908 119.914 0.021 0.000 3.766 27 V HA 0.024 4.146 4.120 0.005 0.000 0.286 27 V C -0.173 175.925 176.094 0.006 0.000 1.055 27 V CA -1.573 60.734 62.300 0.010 0.000 1.060 27 V CB -0.026 31.802 31.823 0.010 0.000 1.210 27 V HN -0.686 7.521 8.190 0.030 0.000 0.457 28 T N 2.503 117.052 114.554 -0.008 0.000 2.848 28 T HA -0.063 4.277 4.350 -0.018 0.000 0.283 28 T C -0.927 173.750 174.700 -0.038 0.000 0.919 28 T CA 0.147 62.233 62.100 -0.023 0.000 1.071 28 T CB -1.287 67.561 68.868 -0.034 0.000 0.912 28 T HN -0.069 8.165 8.240 -0.010 0.000 0.570 29 V N 6.632 126.534 119.914 -0.020 0.000 2.368 29 V HA 0.014 4.099 4.120 -0.058 0.000 0.266 29 V C 0.101 176.130 176.094 -0.108 0.000 1.045 29 V CA -1.517 60.764 62.300 -0.031 0.000 0.899 29 V CB -0.307 31.563 31.823 0.079 0.000 1.006 29 V HN -0.124 8.068 8.190 0.003 0.000 0.470 30 R N 7.524 127.864 120.500 -0.267 0.000 2.088 30 R HA -0.338 3.715 4.340 -0.478 0.000 0.232 30 R C -0.057 175.897 176.300 -0.576 0.000 1.136 30 R CA 3.477 59.185 56.100 -0.654 0.000 0.926 30 R CB 0.682 30.230 30.300 -1.252 0.000 0.837 30 R HN 0.180 8.314 8.270 -0.227 0.000 0.429 31 Y N -9.952 110.371 120.300 0.038 0.000 2.677 31 Y HA 0.605 5.368 4.550 0.159 -0.117 0.334 31 Y C -2.033 173.909 175.900 0.071 0.000 1.196 31 Y CA -3.141 55.017 58.100 0.096 0.000 1.059 31 Y CB 0.685 39.193 38.460 0.079 0.000 1.315 31 Y HN -0.629 7.576 8.280 -0.124 0.000 0.455 32 Y N -2.916 117.567 120.300 0.304 0.000 2.621 32 Y HA 0.548 5.381 4.550 0.219 -0.151 0.334 32 Y C -0.354 175.632 175.900 0.142 0.000 1.074 32 Y CA -1.856 56.371 58.100 0.211 0.000 1.149 32 Y CB 5.076 43.658 38.460 0.203 0.000 1.302 32 Y HN 0.516 9.102 8.280 0.509 0.000 0.501 33 R N 0.388 121.087 120.500 0.333 0.000 2.539 33 R HA 0.375 4.995 4.340 0.203 -0.158 0.295 33 R C -1.756 174.673 176.300 0.216 0.000 1.138 33 R CA -0.537 55.689 56.100 0.209 0.000 0.936 33 R CB 2.928 33.276 30.300 0.079 0.000 1.182 33 R HN -0.050 8.473 8.270 0.422 0.000 0.459 34 I N 8.283 128.998 120.570 0.241 0.000 2.328 34 I HA 0.571 4.992 4.170 0.122 -0.178 0.287 34 I C -1.247 175.035 176.117 0.275 0.000 1.012 34 I CA -0.653 60.775 61.300 0.214 0.000 1.195 34 I CB 1.853 39.969 38.000 0.194 0.000 1.350 34 I HN 0.689 9.093 8.210 0.323 0.000 0.464 35 T N 7.279 121.947 114.554 0.190 0.000 2.855 35 T HA 0.646 5.141 4.350 0.032 -0.126 0.281 35 T C -1.329 173.493 174.700 0.204 0.000 1.007 35 T CA -2.652 59.512 62.100 0.107 0.000 1.009 35 T CB 2.617 71.487 68.868 0.004 0.000 0.983 35 T HN 0.756 9.098 8.240 0.170 0.000 0.455 36 Y N 0.039 120.311 120.300 -0.046 0.000 2.562 36 Y HA 0.947 5.720 4.550 0.068 -0.182 0.345 36 Y C -2.132 173.822 175.900 0.090 0.000 1.045 36 Y CA -3.026 55.093 58.100 0.031 0.000 1.028 36 Y CB 3.057 41.503 38.460 -0.024 0.000 1.297 36 Y HN 0.463 8.402 8.280 -0.570 0.000 0.463 37 G N -1.277 107.675 108.800 0.253 0.000 2.596 37 G HA2 0.176 4.240 3.960 0.174 0.000 0.296 37 G HA3 0.176 4.133 3.960 -0.005 0.000 0.296 37 G C -2.250 172.689 174.900 0.065 0.000 1.513 37 G CA 0.296 45.472 45.100 0.127 0.000 0.851 37 G HN -0.317 8.197 8.290 0.373 0.000 0.548 38 E N 1.315 121.429 120.200 -0.143 0.000 2.436 38 E HA -0.085 4.185 4.350 -0.450 -0.190 0.262 38 E C 0.026 176.556 176.600 -0.118 0.000 1.063 38 E CA 0.556 56.785 56.400 -0.284 0.000 0.944 38 E CB 0.413 29.928 29.700 -0.309 0.000 0.950 38 E HN 0.214 8.498 8.360 -0.126 0.000 0.444 39 T N 2.553 117.046 114.554 -0.101 0.000 2.919 39 T HA -0.083 4.254 4.350 -0.022 0.000 0.302 39 T C 1.041 175.710 174.700 -0.051 0.000 1.031 39 T CA 1.870 63.943 62.100 -0.046 0.000 1.127 39 T CB 0.331 69.182 68.868 -0.029 0.000 0.952 39 T HN -0.373 7.784 8.240 -0.139 0.000 0.540 40 G N 4.374 113.154 108.800 -0.033 0.000 2.370 40 G HA2 -0.222 3.723 3.960 -0.025 0.000 0.295 40 G HA3 -0.222 3.719 3.960 -0.032 0.000 0.295 40 G C -0.868 174.007 174.900 -0.042 0.000 1.045 40 G CA 0.258 45.339 45.100 -0.032 0.000 1.199 40 G HN 0.203 8.480 8.290 -0.022 0.000 0.513 41 G N -1.904 106.871 108.800 -0.042 0.000 2.569 41 G HA2 0.169 4.101 3.960 -0.047 0.000 0.300 41 G HA3 0.169 4.096 3.960 -0.056 0.000 0.300 41 G C -0.776 174.101 174.900 -0.039 0.000 1.269 41 G CA -0.358 44.714 45.100 -0.047 0.000 0.959 41 G HN -0.255 8.014 8.290 -0.036 0.000 0.478 42 N N -0.463 118.213 118.700 -0.039 0.000 2.236 42 N HA 0.081 4.802 4.740 -0.032 0.000 0.196 42 N C -1.064 174.422 175.510 -0.040 0.000 1.114 42 N CA 0.640 53.669 53.050 -0.035 0.000 0.859 42 N CB 0.261 38.729 38.487 -0.030 0.000 0.982 42 N HN 0.338 8.693 8.380 -0.041 0.000 0.493 43 S N -0.710 114.961 115.700 -0.048 0.000 2.461 43 S HA 0.250 4.686 4.470 -0.057 0.000 0.245 43 S C -2.245 172.312 174.600 -0.072 0.000 1.039 43 S CA -1.370 56.796 58.200 -0.057 0.000 1.077 43 S CB 1.158 64.328 63.200 -0.050 0.000 1.171 43 S HN -0.643 7.567 8.310 -0.049 0.070 0.433 44 P HA 0.084 4.449 4.420 -0.093 0.000 0.269 44 P C 0.766 177.966 177.300 -0.168 0.000 1.209 44 P CA -0.767 62.263 63.100 -0.117 0.000 0.776 44 P CB 0.754 32.377 31.700 -0.129 0.000 0.876 45 V N 1.899 121.693 119.914 -0.201 0.000 2.221 45 V HA -0.315 3.723 4.120 -0.136 0.000 0.244 45 V C 0.588 176.447 176.094 -0.393 0.000 1.043 45 V CA 2.393 64.540 62.300 -0.255 0.000 0.996 45 V CB 0.177 31.840 31.823 -0.266 0.000 0.636 45 V HN 0.179 8.278 8.190 -0.152 0.000 0.454 46 Q N -6.650 112.692 119.800 -0.764 0.000 2.780 46 Q HA 0.176 4.285 4.340 -0.384 0.000 0.339 46 Q C -2.454 173.077 176.000 -0.782 0.000 0.746 46 Q CA -0.500 54.931 55.803 -0.621 0.000 0.898 46 Q CB 3.054 31.535 28.738 -0.429 0.000 1.293 46 Q HN -0.497 7.064 8.270 -1.181 0.000 0.501 47 E N -2.768 117.147 120.200 -0.475 0.000 2.403 47 E HA 0.745 5.031 4.350 -0.308 -0.121 0.280 47 E C -1.905 174.625 176.600 -0.117 0.000 1.101 47 E CA -0.794 55.427 56.400 -0.299 0.000 0.856 47 E CB 3.719 33.333 29.700 -0.144 0.000 1.303 47 E HN 0.018 8.165 8.360 -0.356 0.000 0.441 48 F N -5.751 114.257 119.950 0.096 0.000 2.693 48 F HA 0.420 4.969 4.527 0.037 0.000 0.309 48 F C -2.092 173.748 175.800 0.065 0.000 1.129 48 F CA -2.424 55.618 58.000 0.069 0.000 0.948 48 F CB 1.447 40.502 39.000 0.091 0.000 1.315 48 F HN 0.169 8.757 8.300 0.480 0.000 0.447 49 T N -1.184 113.521 114.554 0.253 0.000 2.950 49 T HA 0.769 5.389 4.350 0.193 -0.154 0.288 49 T C -1.394 173.377 174.700 0.117 0.000 1.035 49 T CA -2.642 59.554 62.100 0.160 0.000 1.028 49 T CB 2.541 71.460 68.868 0.084 0.000 1.109 49 T HN 0.043 8.423 8.240 0.232 0.000 0.514 50 V N -5.390 114.628 119.914 0.174 0.000 3.120 50 V HA 0.499 4.682 4.120 0.105 0.000 0.303 50 V C -2.109 174.126 176.094 0.235 0.000 1.238 50 V CA -3.735 58.656 62.300 0.152 0.000 1.008 50 V CB 1.424 33.309 31.823 0.103 0.000 1.064 50 V HN -0.067 8.270 8.190 0.245 0.000 0.434 51 P HA 0.069 4.727 4.420 0.182 -0.129 0.249 51 P C 0.028 177.436 177.300 0.180 0.000 1.227 51 P CA 0.762 63.958 63.100 0.159 0.000 0.753 51 P CB -0.491 31.262 31.700 0.087 0.000 0.966 52 G N -3.288 105.677 108.800 0.275 0.000 2.200 52 G HA2 -0.390 3.832 3.960 0.437 0.000 0.268 52 G HA3 -0.390 3.857 3.960 0.479 0.000 0.268 52 G C 0.441 175.435 174.900 0.157 0.000 0.986 52 G CA 0.938 46.255 45.100 0.362 0.000 0.677 52 G HN 0.323 8.619 8.290 0.287 0.167 0.532 53 S N -1.343 114.408 115.700 0.085 0.000 2.406 53 S HA -0.175 4.304 4.470 0.015 0.000 0.228 53 S C -0.010 174.560 174.600 -0.049 0.000 1.020 53 S CA 1.755 59.964 58.200 0.015 0.000 0.965 53 S CB 0.299 63.504 63.200 0.009 0.000 0.798 53 S HN 0.164 8.431 8.310 0.100 0.104 0.488 54 K N 0.590 120.951 120.400 -0.064 0.000 2.156 54 K HA 0.011 4.230 4.320 -0.169 0.000 0.271 54 K C -0.448 175.924 176.600 -0.380 0.000 0.995 54 K CA -0.934 55.252 56.287 -0.168 0.000 0.890 54 K CB 0.864 33.292 32.500 -0.120 0.000 1.073 54 K HN -0.401 7.828 8.250 -0.007 0.017 0.454 55 S N -0.109 115.270 115.700 -0.534 0.000 2.575 55 S HA 0.058 3.686 4.470 -1.404 0.000 0.215 55 S C -1.149 172.653 174.600 -1.330 0.000 0.966 55 S CA 0.483 58.063 58.200 -1.034 0.000 0.911 55 S CB 0.441 63.245 63.200 -0.659 0.000 0.780 55 S HN 0.463 8.545 8.310 -0.380 0.000 0.514 56 T N -2.596 111.504 114.554 -0.756 0.000 2.883 56 T HA 0.374 4.568 4.350 -0.425 -0.098 0.296 56 T C -1.688 172.943 174.700 -0.115 0.000 1.117 56 T CA -2.554 59.303 62.100 -0.405 0.000 1.006 56 T CB 3.110 71.841 68.868 -0.228 0.000 1.191 56 T HN -0.763 7.093 8.240 -0.521 0.071 0.508 57 A N -0.388 122.468 122.820 0.061 0.000 2.577 57 A HA 0.261 4.563 4.320 -0.029 0.000 0.297 57 A C -2.336 175.262 177.584 0.024 0.000 1.060 57 A CA 0.292 52.351 52.037 0.036 0.000 0.697 57 A CB 2.790 21.830 19.000 0.066 0.000 1.281 57 A HN 0.116 8.325 8.150 0.099 0.000 0.402 58 T N 2.826 117.374 114.554 -0.010 0.000 2.907 58 T HA 0.439 4.910 4.350 0.008 -0.116 0.284 58 T C -0.648 174.082 174.700 0.050 0.000 1.004 58 T CA -0.511 61.595 62.100 0.010 0.000 1.063 58 T CB 0.980 69.851 68.868 0.004 0.000 0.992 58 T HN 0.052 8.270 8.240 -0.037 0.000 0.483 59 I N 3.659 124.246 120.570 0.029 0.000 2.865 59 I HA 0.321 4.590 4.170 0.165 0.000 0.302 59 I C -2.507 173.598 176.117 -0.021 0.000 1.140 59 I CA -0.868 60.450 61.300 0.029 0.000 1.021 59 I CB 3.617 41.531 38.000 -0.143 0.000 1.233 59 I HN 0.613 8.821 8.210 -0.004 0.000 0.427 60 S N 3.941 119.644 115.700 0.005 0.000 2.596 60 S HA 0.211 4.676 4.470 -0.008 0.000 0.270 60 S C -1.109 173.523 174.600 0.052 0.000 1.155 60 S CA -0.612 57.598 58.200 0.018 0.000 0.827 60 S CB 1.936 65.161 63.200 0.041 0.000 1.130 60 S HN 0.435 8.769 8.310 0.040 0.000 0.467 61 G N 1.595 110.431 108.800 0.060 0.000 2.173 61 G HA2 -0.238 3.766 3.960 0.073 0.000 0.174 61 G HA3 -0.238 3.783 3.960 0.102 0.000 0.174 61 G C -1.222 173.757 174.900 0.131 0.000 1.025 61 G CA 0.203 45.356 45.100 0.090 0.000 0.706 61 G HN 0.506 8.823 8.290 0.045 0.000 0.499 62 L N -6.287 115.006 121.223 0.117 0.000 2.535 62 L HA 0.517 5.042 4.340 0.308 0.000 0.259 62 L C -1.067 175.913 176.870 0.184 0.000 1.263 62 L CA -1.605 53.361 54.840 0.209 0.000 1.282 62 L CB 1.777 43.891 42.059 0.092 0.000 1.901 62 L HN -0.739 7.535 8.230 0.073 0.000 0.572 63 K N -1.312 119.242 120.400 0.256 0.000 2.542 63 K HA 0.352 4.737 4.320 0.108 0.000 0.259 63 K C -2.389 174.308 176.600 0.162 0.000 0.932 63 K CA -2.430 53.950 56.287 0.155 0.000 0.820 63 K CB 2.721 35.285 32.500 0.106 0.000 1.345 63 K HN -0.061 8.456 8.250 0.445 0.000 0.432 64 P HA 0.039 4.512 4.420 0.088 0.000 0.272 64 P C -0.154 177.180 177.300 0.056 0.000 1.240 64 P CA -0.316 62.828 63.100 0.074 0.000 0.791 64 P CB 0.442 32.169 31.700 0.044 0.000 0.978 65 G N 0.128 108.952 108.800 0.040 0.000 2.296 65 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.263 65 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 65 G C -1.980 172.919 174.900 -0.003 0.000 0.887 65 G CA 0.449 45.554 45.100 0.009 0.000 1.318 65 G HN 0.423 8.738 8.290 0.041 0.000 0.403 66 V N 1.993 121.904 119.914 -0.004 0.000 2.915 66 V HA 0.082 4.153 4.120 -0.080 0.000 0.282 66 V C -1.976 174.058 176.094 -0.101 0.000 1.445 66 V CA -1.159 61.097 62.300 -0.073 0.000 0.953 66 V CB 3.658 35.409 31.823 -0.121 0.000 1.140 66 V HN -0.052 8.149 8.190 0.019 0.000 0.440 67 D N 8.475 128.797 120.400 -0.130 0.000 2.472 67 D HA -0.061 4.547 4.640 -0.053 0.000 0.248 67 D C -1.768 174.439 176.300 -0.156 0.000 1.174 67 D CA 1.319 55.261 54.000 -0.098 0.000 0.883 67 D CB 0.057 40.807 40.800 -0.082 0.000 1.149 67 D HN 0.018 8.315 8.370 -0.122 0.000 0.488 68 Y N 5.037 125.346 120.300 0.014 0.000 2.376 68 Y HA 0.085 4.669 4.550 0.057 0.000 0.340 68 Y C -1.466 174.486 175.900 0.086 0.000 0.965 68 Y CA -0.836 57.300 58.100 0.060 0.000 1.078 68 Y CB 4.215 42.724 38.460 0.080 0.000 1.193 68 Y HN -0.110 8.253 8.280 0.138 0.000 0.452 69 T N 6.815 121.547 114.554 0.296 0.000 2.772 69 T HA 0.324 4.917 4.350 0.188 -0.130 0.288 69 T C -1.608 173.225 174.700 0.222 0.000 0.994 69 T CA -0.179 62.043 62.100 0.203 0.000 0.951 69 T CB 0.781 69.721 68.868 0.120 0.000 0.933 69 T HN 0.198 8.616 8.240 0.298 0.000 0.447 70 I N 6.539 127.217 120.570 0.180 0.000 2.493 70 I HA 0.877 5.322 4.170 0.196 -0.157 0.298 70 I C -2.557 173.624 176.117 0.107 0.000 0.998 70 I CA -2.398 58.992 61.300 0.150 0.000 1.137 70 I CB 3.386 41.446 38.000 0.099 0.000 1.310 70 I HN 0.001 8.310 8.210 0.165 0.000 0.445 71 T N 8.767 123.390 114.554 0.115 0.000 2.921 71 T HA 0.602 5.134 4.350 0.075 -0.137 0.297 71 T C -1.484 173.294 174.700 0.130 0.000 1.013 71 T CA -0.878 61.292 62.100 0.117 0.000 0.990 71 T CB 2.329 71.303 68.868 0.176 0.000 1.023 71 T HN 0.498 8.822 8.240 0.139 0.000 0.447 72 V N 2.380 122.340 119.914 0.076 0.000 2.448 72 V HA 0.810 5.208 4.120 0.130 -0.200 0.295 72 V C -2.387 173.804 176.094 0.162 0.000 1.025 72 V CA -2.751 59.601 62.300 0.086 0.000 0.859 72 V CB 1.429 33.179 31.823 -0.121 0.000 0.988 72 V HN 0.406 8.614 8.190 0.030 0.000 0.431 73 Y N 7.697 128.043 120.300 0.077 0.000 2.504 73 Y HA 0.127 4.683 4.550 0.011 0.000 0.339 73 Y C -1.165 174.687 175.900 -0.081 0.000 0.974 73 Y CA -1.338 56.774 58.100 0.021 0.000 1.232 73 Y CB 0.734 39.197 38.460 0.005 0.000 1.108 73 Y HN 0.523 8.935 8.280 0.411 0.115 0.509 74 A N 5.898 128.640 122.820 -0.131 0.000 2.671 74 A HA 0.085 3.460 4.320 -1.575 0.000 0.306 74 A C -1.607 175.788 177.584 -0.315 0.000 1.473 74 A CA -0.714 50.946 52.037 -0.629 0.000 1.155 74 A CB -0.199 18.588 19.000 -0.355 0.000 1.123 74 A HN 0.508 8.600 8.150 -0.096 0.000 0.545 75 V N 6.895 126.679 119.914 -0.216 0.000 2.334 75 V HA 0.139 4.266 4.120 0.011 0.000 0.267 75 V C 0.439 176.536 176.094 0.006 0.000 1.040 75 V CA -0.535 61.773 62.300 0.013 0.000 0.866 75 V CB -0.619 31.311 31.823 0.178 0.000 1.019 75 V HN -0.352 7.666 8.190 -0.288 0.000 0.468 76 T N 4.969 119.505 114.554 -0.030 0.000 3.065 76 T HA 0.077 4.376 4.350 -0.085 0.000 0.234 76 T C 0.646 175.326 174.700 -0.034 0.000 1.017 76 T CA -0.641 61.428 62.100 -0.051 0.000 1.292 76 T CB 0.931 69.774 68.868 -0.042 0.000 1.005 76 T HN -0.343 7.881 8.240 -0.026 0.000 0.423 77 G N 2.271 111.066 108.800 -0.008 0.000 2.785 77 G HA2 -0.354 3.613 3.960 0.012 0.000 0.685 77 G HA3 -0.354 3.619 3.960 0.021 0.000 0.685 77 G C -0.879 174.009 174.900 -0.019 0.000 1.480 77 G CA 0.006 45.107 45.100 0.002 0.000 0.915 77 G HN -0.080 8.206 8.290 -0.006 0.000 0.576 78 R N 2.559 123.054 120.500 -0.009 0.000 2.081 78 R HA 0.278 4.603 4.340 -0.025 0.000 0.158 78 R C -0.505 175.788 176.300 -0.011 0.000 1.886 78 R CA 0.234 56.325 56.100 -0.015 0.000 1.479 78 R CB 1.242 31.538 30.300 -0.008 0.000 1.254 78 R HN 0.484 8.755 8.270 0.002 0.000 0.475 79 G N -4.629 104.170 108.800 -0.002 0.000 3.102 79 G HA2 0.192 4.152 3.960 0.000 0.000 0.204 79 G HA3 0.192 4.152 3.960 -0.000 0.000 0.204 79 G C -0.812 174.093 174.900 0.008 0.000 1.155 79 G CA 0.004 45.105 45.100 0.001 0.000 0.931 79 G HN 0.169 8.459 8.290 0.000 0.000 0.691 80 D N -1.137 119.268 120.400 0.010 0.000 2.519 80 D HA 0.009 4.658 4.640 0.015 0.000 0.114 80 D C -0.493 175.816 176.300 0.015 0.000 1.463 80 D CA -0.021 53.986 54.000 0.012 0.000 1.454 80 D CB 0.692 41.498 40.800 0.009 0.000 2.156 80 D HN -0.400 7.975 8.370 0.008 0.000 0.210 81 S N 3.074 118.781 115.700 0.012 0.000 2.811 81 S HA 0.021 4.499 4.470 0.013 0.000 0.325 81 S C -1.651 172.959 174.600 0.017 0.000 1.224 81 S CA -1.071 57.136 58.200 0.013 0.000 1.125 81 S CB 0.792 63.997 63.200 0.009 0.000 0.867 81 S HN -0.283 8.033 8.310 0.009 0.000 0.512 82 P HA -0.049 4.393 4.420 0.036 0.000 0.262 82 P C -1.497 175.819 177.300 0.026 0.000 1.455 82 P CA -0.364 62.754 63.100 0.030 0.000 1.217 82 P CB -0.906 30.813 31.700 0.032 0.000 1.625 83 A N 6.267 129.101 122.820 0.023 0.000 2.898 83 A HA -0.132 4.196 4.320 0.012 0.000 0.288 83 A C -0.774 176.821 177.584 0.019 0.000 1.771 83 A CA -0.182 51.865 52.037 0.015 0.000 1.383 83 A CB -1.006 17.999 19.000 0.008 0.000 1.028 83 A HN 0.120 8.273 8.150 0.023 0.010 0.595 84 S N 2.686 118.399 115.700 0.022 0.000 2.611 84 S HA -0.203 4.292 4.470 0.042 0.000 0.317 84 S C 0.072 174.675 174.600 0.003 0.000 1.208 84 S CA 0.109 58.324 58.200 0.026 0.000 1.217 84 S CB 0.064 63.281 63.200 0.028 0.000 1.085 84 S HN 0.092 8.393 8.310 0.020 0.021 0.529 85 S N 6.693 122.390 115.700 -0.006 0.000 2.688 85 S HA -0.012 4.443 4.470 -0.024 0.000 0.248 85 S C 0.209 174.772 174.600 -0.061 0.000 1.361 85 S CA 1.089 59.268 58.200 -0.034 0.000 0.979 85 S CB 0.569 63.736 63.200 -0.056 0.000 0.947 85 S HN -0.081 8.235 8.310 0.009 0.000 0.545 86 K N 2.628 122.980 120.400 -0.080 0.000 2.484 86 K HA 0.382 4.641 4.320 -0.102 0.000 0.226 86 K C -2.102 174.391 176.600 -0.178 0.000 1.031 86 K CA -2.859 53.367 56.287 -0.103 0.000 1.026 86 K CB 0.407 32.874 32.500 -0.056 0.000 1.412 86 K HN 0.243 8.453 8.250 -0.067 0.000 0.492 87 P HA -0.010 4.237 4.420 -0.494 -0.123 0.265 87 P C -1.223 175.889 177.300 -0.313 0.000 1.193 87 P CA -0.501 62.253 63.100 -0.578 0.000 0.765 87 P CB 0.469 31.300 31.700 -1.448 0.000 0.823 88 I N 2.993 123.441 120.570 -0.204 0.000 2.828 88 I HA 0.445 4.563 4.170 -0.087 0.000 0.302 88 I C -2.371 173.721 176.117 -0.042 0.000 1.101 88 I CA -1.255 59.991 61.300 -0.090 0.000 1.031 88 I CB 3.539 41.513 38.000 -0.043 0.000 1.231 88 I HN -0.066 8.025 8.210 -0.198 0.000 0.427 89 S N 4.477 120.172 115.700 -0.009 0.000 2.569 89 S HA 0.807 5.421 4.470 0.033 -0.124 0.280 89 S C -1.301 173.320 174.600 0.036 0.000 1.111 89 S CA -1.171 57.045 58.200 0.027 0.000 0.887 89 S CB 2.813 66.040 63.200 0.046 0.000 1.095 89 S HN -0.109 8.194 8.310 -0.012 0.000 0.476 90 I N -1.359 119.244 120.570 0.055 0.000 2.752 90 I HA 0.378 4.583 4.170 0.059 0.000 0.295 90 I C -1.653 174.529 176.117 0.108 0.000 1.219 90 I CA -0.546 60.795 61.300 0.067 0.000 1.030 90 I CB 3.431 41.461 38.000 0.050 0.000 1.259 90 I HN 0.375 8.623 8.210 0.064 0.000 0.423 91 N N 3.767 122.538 118.700 0.118 0.000 2.479 91 N HA 0.118 5.066 4.740 0.157 -0.113 0.285 91 N C -1.578 174.077 175.510 0.241 0.000 1.075 91 N CA -0.499 52.641 53.050 0.149 0.000 0.967 91 N CB 1.318 39.864 38.487 0.098 0.000 1.137 91 N HN 0.129 8.567 8.380 0.097 0.000 0.472 92 Y N 3.728 124.078 120.300 0.084 0.000 2.390 92 Y HA 0.119 4.705 4.550 0.060 0.000 0.324 92 Y C -1.966 173.999 175.900 0.109 0.000 1.151 92 Y CA -0.386 57.762 58.100 0.079 0.000 1.053 92 Y CB 3.862 42.363 38.460 0.069 0.000 1.277 92 Y HN 0.659 9.091 8.280 0.253 0.000 0.432 93 R N 7.409 127.605 120.500 -0.506 0.000 2.316 93 R HA 0.136 4.538 4.340 -0.111 -0.129 0.314 93 R C -0.668 175.368 176.300 -0.440 0.000 1.069 93 R CA -0.365 55.533 56.100 -0.337 0.000 0.959 93 R CB 0.318 30.460 30.300 -0.262 0.000 0.987 93 R HN 0.322 8.235 8.270 -0.594 0.000 0.446 94 T N 0.000 114.513 114.554 -0.068 0.000 3.816 94 T HA 0.000 4.309 4.350 -0.068 0.000 0.228 94 T CA 0.000 62.111 62.100 0.019 0.000 1.349 94 T CB 0.000 68.945 68.868 0.129 0.000 0.612 94 T HN 0.000 8.300 8.240 0.100 0.000 0.658