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 1d8j_20_A DATA FIRST_RESID 1 DATA SEQUENCE ALSGSSGYKF GVLAKIVNYM KTRHQRGDTH PLTLDEILDE TQHLDIGLKQ DATA SEQUENCE KQWLMTEALV NNPKIEVIDG KYAFKPKYNV R 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 4.323 4.320 0.005 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 L N 1.926 123.153 121.223 0.007 0.000 2.448 2 L HA 0.142 4.488 4.340 0.011 0.000 0.278 2 L C -0.281 176.597 176.870 0.013 0.000 1.201 2 L CA -0.282 54.563 54.840 0.008 0.000 1.036 2 L CB -0.080 41.980 42.059 0.002 0.000 1.325 2 L HN 0.182 8.415 8.230 0.004 0.000 0.441 3 S N 5.760 121.472 115.700 0.019 0.000 4.069 3 S HA 0.040 4.523 4.470 0.022 0.000 0.192 3 S C 0.875 175.495 174.600 0.033 0.000 1.441 3 S CA -0.869 57.346 58.200 0.025 0.000 0.994 3 S CB -1.285 61.931 63.200 0.027 0.000 1.456 3 S HN 0.038 8.359 8.310 0.019 0.000 0.458 4 G N 2.156 110.973 108.800 0.028 0.000 2.547 4 G HA2 -0.164 3.823 3.960 0.046 0.000 0.214 4 G HA3 -0.164 3.808 3.960 0.020 0.000 0.214 4 G C -0.290 174.643 174.900 0.055 0.000 1.254 4 G CA 0.512 45.634 45.100 0.036 0.000 0.817 4 G HN -0.018 8.218 8.290 0.019 0.065 0.551 5 S N 1.102 116.827 115.700 0.043 0.000 3.927 5 S HA -0.440 4.053 4.470 0.039 0.000 0.618 5 S C 1.086 175.745 174.600 0.098 0.000 2.201 5 S CA 1.707 59.940 58.200 0.055 0.000 4.160 5 S CB -1.316 61.915 63.200 0.050 0.000 0.266 5 S HN 0.184 8.509 8.310 0.025 0.000 0.760 6 S N 2.444 118.220 115.700 0.126 0.000 2.685 6 S HA 0.151 4.791 4.470 0.282 0.000 0.240 6 S C 0.602 175.377 174.600 0.292 0.000 0.967 6 S CA -0.298 58.039 58.200 0.229 0.000 1.009 6 S CB -0.332 62.957 63.200 0.148 0.000 0.776 6 S HN 0.157 8.524 8.310 0.096 0.000 0.467 7 G N 0.924 109.838 108.800 0.190 0.000 2.511 7 G HA2 -0.139 3.913 3.960 0.154 0.000 0.217 7 G HA3 -0.139 3.936 3.960 0.109 -0.050 0.217 7 G C -0.622 174.335 174.900 0.094 0.000 1.133 7 G CA 0.187 45.373 45.100 0.144 0.000 0.792 7 G HN -0.045 8.124 8.290 0.149 0.211 0.539 8 Y N 4.018 124.279 120.300 -0.064 0.000 2.770 8 Y HA -0.406 4.015 4.550 -0.215 0.000 0.342 8 Y C 0.137 175.681 175.900 -0.592 0.000 1.221 8 Y CA 1.220 59.172 58.100 -0.247 0.000 1.560 8 Y CB -0.817 37.514 38.460 -0.214 0.000 1.213 8 Y HN -0.725 7.673 8.280 0.246 0.029 0.525 9 K N 3.016 122.848 120.400 -0.947 0.000 10.062 9 K HA -0.649 3.272 4.320 -0.799 -0.080 0.515 9 K C 1.137 177.465 176.600 -0.455 0.000 0.373 9 K CA 3.257 58.861 56.287 -1.138 0.000 1.953 9 K CB -2.345 28.747 32.500 -2.347 0.000 0.729 9 K HN 0.132 8.075 8.250 -0.708 -0.117 1.124 10 F N -0.998 118.913 119.950 -0.065 0.000 2.161 10 F HA -0.261 4.450 4.527 0.308 0.000 0.300 10 F C 2.167 178.028 175.800 0.103 0.000 1.089 10 F CA 2.925 61.002 58.000 0.129 0.000 1.282 10 F CB -0.857 38.190 39.000 0.078 0.000 1.010 10 F HN 0.358 7.694 8.300 -1.494 0.068 0.485 11 G N -0.811 108.097 108.800 0.180 0.000 2.421 11 G HA2 -0.297 3.755 3.960 0.154 0.000 0.216 11 G HA3 -0.297 3.796 3.960 0.100 -0.073 0.216 11 G C 1.138 176.097 174.900 0.097 0.000 1.171 11 G CA 2.065 47.243 45.100 0.130 0.000 0.775 11 G HN -0.165 8.063 8.290 0.111 0.129 0.543 12 V N 2.771 122.698 119.914 0.022 0.000 2.343 12 V HA -0.428 3.680 4.120 -0.020 0.000 0.247 12 V C 1.632 177.763 176.094 0.060 0.000 1.051 12 V CA 3.915 66.189 62.300 -0.043 0.000 1.036 12 V CB -0.625 31.058 31.823 -0.234 0.000 0.654 12 V HN -0.740 7.430 8.190 -0.035 0.000 0.451 13 L N 0.638 121.945 121.223 0.139 0.000 2.017 13 L HA -0.406 3.964 4.340 0.049 0.000 0.208 13 L C 0.786 177.734 176.870 0.130 0.000 1.073 13 L CA 3.152 58.069 54.840 0.128 0.000 0.745 13 L CB -0.880 41.310 42.059 0.217 0.000 0.894 13 L HN 0.371 8.716 8.230 0.190 0.000 0.432 14 A N -1.615 121.298 122.820 0.156 0.000 1.908 14 A HA -0.438 3.959 4.320 0.129 0.000 0.218 14 A C 1.861 179.523 177.584 0.131 0.000 1.181 14 A CA 3.438 55.557 52.037 0.136 0.000 0.627 14 A CB -1.071 18.009 19.000 0.133 0.000 0.818 14 A HN 0.324 8.479 8.150 0.185 0.106 0.445 15 K N -0.988 119.499 120.400 0.144 0.000 2.026 15 K HA -0.273 4.129 4.320 0.138 0.000 0.208 15 K C 2.167 178.895 176.600 0.214 0.000 1.048 15 K CA 2.391 58.778 56.287 0.166 0.000 0.929 15 K CB -0.409 32.212 32.500 0.202 0.000 0.713 15 K HN -0.287 8.048 8.250 0.141 0.000 0.439 16 I N 0.189 120.897 120.570 0.230 0.000 2.163 16 I HA -0.454 4.000 4.170 0.474 0.000 0.243 16 I C 1.959 178.210 176.117 0.225 0.000 1.085 16 I CA 4.212 65.693 61.300 0.302 0.000 1.347 16 I CB -0.034 38.082 38.000 0.192 0.000 1.044 16 I HN 0.226 8.550 8.210 0.189 0.000 0.408 17 V N -0.238 119.760 119.914 0.140 0.000 2.332 17 V HA -0.543 3.655 4.120 0.130 0.000 0.248 17 V C 2.162 178.287 176.094 0.053 0.000 1.055 17 V CA 4.613 66.984 62.300 0.119 0.000 1.038 17 V CB -0.797 31.107 31.823 0.135 0.000 0.651 17 V HN 0.443 8.713 8.190 0.132 0.000 0.450 18 N N 0.353 119.095 118.700 0.070 0.000 2.106 18 N HA -0.311 4.416 4.740 -0.022 0.000 0.188 18 N C 2.064 177.562 175.510 -0.020 0.000 1.029 18 N CA 2.965 56.026 53.050 0.019 0.000 0.848 18 N CB -0.071 38.451 38.487 0.058 0.000 1.007 18 N HN -0.065 8.305 8.380 0.111 0.077 0.423 19 Y N 1.286 121.570 120.300 -0.027 0.000 2.114 19 Y HA -0.331 4.196 4.550 -0.038 0.000 0.284 19 Y C 1.595 177.460 175.900 -0.058 0.000 1.143 19 Y CA 3.026 61.107 58.100 -0.032 0.000 1.135 19 Y CB -0.117 38.341 38.460 -0.003 0.000 0.980 19 Y HN 0.018 8.444 8.280 0.243 0.000 0.499 20 M N -1.180 117.878 119.600 -0.903 0.000 2.080 20 M HA -0.519 3.222 4.480 -1.231 0.000 0.260 20 M C 2.177 178.101 176.300 -0.626 0.000 1.068 20 M CA 2.371 57.164 55.300 -0.845 0.000 1.109 20 M CB -1.216 31.171 32.600 -0.356 0.000 1.342 20 M HN 0.428 8.463 8.290 -0.425 0.000 0.405 21 K N -0.374 119.549 120.400 -0.796 0.000 2.063 21 K HA -0.333 2.433 4.320 -2.590 0.000 0.208 21 K C 2.552 178.799 176.600 -0.587 0.000 1.048 21 K CA 3.708 59.182 56.287 -1.354 0.000 0.928 21 K CB -0.290 31.544 32.500 -1.110 0.000 0.713 21 K HN -0.077 7.841 8.250 -0.552 0.000 0.442 22 T N 1.622 115.977 114.554 -0.331 0.000 2.674 22 T HA -0.357 3.922 4.350 -0.117 0.000 0.265 22 T C 1.975 176.613 174.700 -0.104 0.000 1.039 22 T CA 4.741 66.751 62.100 -0.149 0.000 1.150 22 T CB -0.089 68.742 68.868 -0.061 0.000 0.864 22 T HN -0.161 7.799 8.240 -0.322 0.087 0.427 23 R N -0.157 120.266 120.500 -0.127 0.000 2.115 23 R HA -0.365 3.970 4.340 -0.008 0.000 0.230 23 R C 1.728 178.020 176.300 -0.014 0.000 1.111 23 R CA 3.055 59.127 56.100 -0.045 0.000 0.976 23 R CB -0.736 29.552 30.300 -0.021 0.000 0.870 23 R HN -0.399 7.733 8.270 -0.231 0.000 0.445 24 H N 0.420 119.402 119.070 -0.147 0.000 2.389 24 H HA -0.288 4.346 4.556 0.030 -0.060 0.299 24 H C 1.638 176.950 175.328 -0.027 0.000 1.081 24 H CA 3.174 59.193 56.048 -0.049 0.000 1.345 24 H CB 0.196 29.938 29.762 -0.034 0.000 1.393 24 H HN 0.025 8.243 8.280 -0.089 0.009 0.520 25 Q N -2.349 117.481 119.800 0.050 0.000 2.079 25 Q HA -0.267 4.141 4.340 0.114 0.000 0.200 25 Q C 2.150 178.153 176.000 0.005 0.000 0.974 25 Q CA 2.177 58.009 55.803 0.048 0.000 0.840 25 Q CB 0.277 29.029 28.738 0.022 0.000 0.898 25 Q HN -0.003 8.035 8.270 -0.026 0.217 0.430 26 R N -3.374 117.119 120.500 -0.012 0.000 2.092 26 R HA -0.192 4.144 4.340 -0.005 0.000 0.231 26 R C 1.160 177.442 176.300 -0.029 0.000 1.119 26 R CA 1.924 58.016 56.100 -0.013 0.000 0.970 26 R CB 0.636 30.932 30.300 -0.007 0.000 0.864 26 R HN -0.057 8.123 8.270 -0.017 0.079 0.440 27 G N -3.491 105.277 108.800 -0.054 0.000 3.468 27 G HA2 -0.145 3.761 3.960 -0.090 0.000 0.219 27 G HA3 -0.145 3.781 3.960 -0.056 0.000 0.219 27 G C -0.832 174.015 174.900 -0.089 0.000 0.968 27 G CA -0.111 44.944 45.100 -0.075 0.000 0.851 27 G HN -0.221 8.035 8.290 -0.056 0.000 0.524 28 D N 4.410 124.780 120.400 -0.051 0.000 2.671 28 D HA 0.107 4.714 4.640 -0.055 0.000 0.228 28 D C 0.461 176.814 176.300 0.090 0.000 1.102 28 D CA -0.399 53.608 54.000 0.012 0.000 1.044 28 D CB -1.748 39.090 40.800 0.063 0.000 1.113 28 D HN -0.143 8.207 8.370 -0.034 0.000 0.480 29 T N -1.703 112.810 114.554 -0.069 0.000 3.160 29 T HA -0.160 3.996 4.350 -0.324 0.000 0.257 29 T C -0.114 174.677 174.700 0.151 0.000 1.147 29 T CA 0.629 62.613 62.100 -0.192 0.000 1.064 29 T CB 0.455 69.051 68.868 -0.454 0.000 0.949 29 T HN -0.082 8.039 8.240 -0.105 0.056 0.526 30 H N 2.995 122.072 119.070 0.011 0.000 2.757 30 H HA 0.116 4.694 4.556 0.036 0.000 0.370 30 H C -1.485 173.890 175.328 0.077 0.000 1.172 30 H CA -3.153 52.919 56.048 0.039 0.000 1.426 30 H CB -0.925 28.849 29.762 0.021 0.000 1.438 30 H HN -0.313 8.102 8.280 0.351 0.076 0.612 31 P HA 0.032 4.460 4.420 -0.128 -0.085 0.274 31 P C -1.554 175.461 177.300 -0.476 0.000 1.246 31 P CA -0.396 62.558 63.100 -0.244 0.000 0.795 31 P CB 1.158 32.792 31.700 -0.111 0.000 1.006 32 L N -1.417 119.684 121.223 -0.204 0.000 2.393 32 L HA 0.423 4.673 4.340 -0.149 0.000 0.260 32 L C -0.373 176.527 176.870 0.051 0.000 1.002 32 L CA -1.504 53.275 54.840 -0.101 0.000 0.818 32 L CB 4.743 46.792 42.059 -0.017 0.000 1.369 32 L HN 0.593 8.778 8.230 -0.075 0.000 0.412 33 T N -0.579 114.020 114.554 0.074 0.000 2.788 33 T HA 0.109 4.544 4.350 0.142 0.000 0.287 33 T C 0.851 175.650 174.700 0.164 0.000 1.007 33 T CA -1.162 61.011 62.100 0.123 0.000 1.005 33 T CB 1.370 70.287 68.868 0.082 0.000 1.012 33 T HN 0.741 9.444 8.240 0.057 -0.428 0.530 34 L N 0.539 121.873 121.223 0.185 0.000 2.042 34 L HA -0.349 4.029 4.340 0.064 0.000 0.210 34 L C 1.591 178.505 176.870 0.073 0.000 1.076 34 L CA 3.436 58.338 54.840 0.103 0.000 0.749 34 L CB -0.914 41.194 42.059 0.082 0.000 0.893 34 L HN 0.606 8.963 8.230 0.212 0.000 0.432 35 D N -1.854 118.589 120.400 0.072 0.000 2.092 35 D HA -0.403 4.264 4.640 0.044 0.000 0.193 35 D C 1.756 178.090 176.300 0.056 0.000 0.994 35 D CA 4.289 58.321 54.000 0.054 0.000 0.828 35 D CB 0.059 40.889 40.800 0.049 0.000 0.963 35 D HN 0.349 8.767 8.370 0.080 0.000 0.450 36 E N -0.490 119.756 120.200 0.075 0.000 2.097 36 E HA -0.389 4.002 4.350 0.068 0.000 0.196 36 E C 2.670 179.334 176.600 0.107 0.000 1.000 36 E CA 2.868 59.322 56.400 0.090 0.000 0.804 36 E CB -0.007 29.761 29.700 0.113 0.000 0.740 36 E HN -0.748 7.660 8.360 0.080 0.000 0.454 37 I N 0.163 120.819 120.570 0.144 0.000 2.076 37 I HA -0.456 3.963 4.170 0.416 0.000 0.237 37 I C 2.674 178.813 176.117 0.036 0.000 1.059 37 I CA 4.093 65.521 61.300 0.213 0.000 1.317 37 I CB 0.164 38.287 38.000 0.205 0.000 1.037 37 I HN 0.022 8.235 8.210 0.132 0.076 0.398 38 L N -2.445 118.805 121.223 0.044 0.000 2.043 38 L HA -0.367 4.045 4.340 0.120 0.000 0.212 38 L C 1.605 178.439 176.870 -0.060 0.000 1.075 38 L CA 2.507 57.376 54.840 0.047 0.000 0.752 38 L CB -0.232 41.873 42.059 0.077 0.000 0.891 38 L HN 0.149 8.416 8.230 0.061 0.000 0.432 39 D N -2.223 118.143 120.400 -0.056 0.000 2.106 39 D HA -0.289 4.310 4.640 -0.069 0.000 0.191 39 D C 2.182 178.375 176.300 -0.178 0.000 0.997 39 D CA 2.853 56.804 54.000 -0.083 0.000 0.834 39 D CB 0.642 41.421 40.800 -0.034 0.000 0.956 39 D HN -0.248 8.110 8.370 -0.012 0.005 0.448 40 E N -2.370 117.676 120.200 -0.257 0.000 2.153 40 E HA -0.236 3.957 4.350 -0.261 0.000 0.194 40 E C 1.700 177.934 176.600 -0.610 0.000 0.988 40 E CA 2.400 58.543 56.400 -0.428 0.000 0.811 40 E CB 0.207 29.574 29.700 -0.555 0.000 0.746 40 E HN -0.487 7.759 8.360 -0.189 0.000 0.466 41 T N -2.600 111.570 114.554 -0.640 0.000 3.219 41 T HA -0.013 3.997 4.350 -0.567 0.000 0.249 41 T C 0.083 174.305 174.700 -0.796 0.000 1.099 41 T CA 0.552 62.288 62.100 -0.606 0.000 0.988 41 T CB -0.591 68.110 68.868 -0.278 0.000 0.999 41 T HN -0.350 7.466 8.240 -0.521 0.111 0.550 42 Q N -3.149 116.367 119.800 -0.474 0.000 2.645 42 Q HA -0.531 3.728 4.340 -0.222 -0.052 0.188 42 Q C -0.401 175.452 176.000 -0.245 0.000 2.862 42 Q CA 3.594 59.191 55.803 -0.345 0.000 0.227 42 Q CB -2.208 26.327 28.738 -0.339 0.000 0.207 42 Q HN 0.266 8.092 8.270 -0.369 0.222 0.418 43 H N 0.075 119.111 119.070 -0.056 0.000 3.629 43 H HA -0.037 4.502 4.556 -0.028 0.000 0.245 43 H C -0.490 174.817 175.328 -0.034 0.000 1.599 43 H CA -0.522 55.504 56.048 -0.036 0.000 1.557 43 H CB -1.128 28.618 29.762 -0.027 0.000 1.823 43 H HN -0.042 7.355 8.280 -1.341 0.078 0.614 44 L N 1.710 122.976 121.223 0.072 0.000 2.179 44 L HA -0.162 4.212 4.340 0.058 0.000 0.208 44 L C 1.080 177.979 176.870 0.048 0.000 1.096 44 L CA 1.554 56.423 54.840 0.048 0.000 0.779 44 L CB 0.553 42.620 42.059 0.014 0.000 0.922 44 L HN -0.075 8.137 8.230 0.027 0.034 0.443 45 D N -1.131 119.298 120.400 0.047 0.000 2.077 45 D HA -0.298 4.357 4.640 0.026 0.000 0.196 45 D C 1.724 178.043 176.300 0.032 0.000 0.986 45 D CA 3.079 57.100 54.000 0.034 0.000 0.829 45 D CB -0.240 40.577 40.800 0.030 0.000 0.983 45 D HN -0.022 8.378 8.370 0.050 0.000 0.453 46 I N -3.454 117.144 120.570 0.046 0.000 4.740 46 I HA -0.504 3.670 4.170 0.005 0.000 0.046 46 I C -0.870 175.238 176.117 -0.016 0.000 0.628 46 I CA 1.950 63.251 61.300 0.003 0.000 0.634 46 I CB -0.001 37.977 38.000 -0.036 0.000 0.604 46 I HN 0.022 8.278 8.210 0.078 0.000 0.157 47 G N -3.593 105.201 108.800 -0.011 0.000 2.350 47 G HA2 -0.139 3.823 3.960 0.002 0.000 0.274 47 G HA3 -0.139 3.812 3.960 -0.016 0.000 0.274 47 G C -1.459 173.436 174.900 -0.008 0.000 1.621 47 G CA -0.857 44.238 45.100 -0.009 0.000 0.935 47 G HN -0.254 8.001 8.290 -0.003 0.033 0.694 48 L N 4.616 125.841 121.223 0.004 0.000 2.051 48 L HA -0.384 3.964 4.340 0.014 0.000 0.214 48 L C 0.732 177.611 176.870 0.014 0.000 1.076 48 L CA 3.244 58.091 54.840 0.012 0.000 0.758 48 L CB 0.122 42.190 42.059 0.014 0.000 0.890 48 L HN 0.374 8.608 8.230 0.007 0.000 0.433 49 K N -4.950 115.451 120.400 0.001 0.000 2.113 49 K HA -0.389 3.938 4.320 0.011 0.000 0.208 49 K C 2.430 179.019 176.600 -0.019 0.000 1.047 49 K CA 2.800 59.081 56.287 -0.010 0.000 0.928 49 K CB -0.933 31.554 32.500 -0.022 0.000 0.716 49 K HN 0.314 8.560 8.250 0.000 0.004 0.446 50 Q N -0.846 118.926 119.800 -0.047 0.000 2.134 50 Q HA -0.115 4.231 4.340 0.010 0.000 0.195 50 Q C 1.976 178.047 176.000 0.118 0.000 0.958 50 Q CA 2.339 58.142 55.803 -0.001 0.000 0.840 50 Q CB 0.268 28.921 28.738 -0.143 0.000 0.918 50 Q HN -0.212 7.910 8.270 -0.054 0.115 0.467 51 K N 1.213 121.633 120.400 0.033 0.000 2.059 51 K HA -0.538 3.777 4.320 -0.008 0.000 0.212 51 K C 2.203 178.814 176.600 0.019 0.000 1.050 51 K CA 4.218 60.513 56.287 0.014 0.000 0.927 51 K CB -0.226 32.279 32.500 0.009 0.000 0.714 51 K HN 0.364 8.510 8.250 0.003 0.107 0.447 52 Q N -1.557 118.273 119.800 0.050 0.000 2.046 52 Q HA -0.277 4.081 4.340 0.031 0.000 0.200 52 Q C 1.804 177.850 176.000 0.076 0.000 0.975 52 Q CA 2.913 58.749 55.803 0.054 0.000 0.836 52 Q CB -0.052 28.723 28.738 0.062 0.000 0.896 52 Q HN 0.103 8.296 8.270 0.051 0.108 0.428 53 W N 0.990 122.240 121.300 -0.084 0.000 2.338 53 W HA -0.294 4.329 4.660 -0.061 0.000 0.304 53 W C 2.048 178.505 176.519 -0.102 0.000 1.212 53 W CA 3.560 60.850 57.345 -0.092 0.000 1.264 53 W CB -0.417 28.960 29.460 -0.139 0.000 1.142 53 W HN -0.685 7.587 8.180 0.253 0.060 0.512 54 L N -1.378 119.681 121.223 -0.273 0.000 2.012 54 L HA -0.625 3.133 4.340 -0.970 0.000 0.210 54 L C 2.337 178.917 176.870 -0.484 0.000 1.073 54 L CA 3.416 57.923 54.840 -0.555 0.000 0.748 54 L CB -0.429 41.435 42.059 -0.325 0.000 0.891 54 L HN 0.531 8.673 8.230 0.033 0.108 0.431 55 M N -2.977 116.457 119.600 -0.276 0.000 2.086 55 M HA -0.306 4.002 4.480 -0.288 0.000 0.261 55 M C 2.017 178.296 176.300 -0.035 0.000 1.067 55 M CA 4.041 59.256 55.300 -0.141 0.000 1.116 55 M CB 0.712 33.315 32.600 0.006 0.000 1.348 55 M HN -0.553 7.559 8.290 -0.175 0.074 0.407 56 T N -7.383 107.135 114.554 -0.061 0.000 3.269 56 T HA 0.144 4.502 4.350 0.014 0.000 0.269 56 T C -0.794 173.866 174.700 -0.068 0.000 0.993 56 T CA 0.025 62.113 62.100 -0.020 0.000 0.909 56 T CB -0.172 68.709 68.868 0.022 0.000 1.115 56 T HN 0.075 8.270 8.240 -0.074 0.000 0.543 57 E N 1.039 121.112 120.200 -0.213 0.000 2.967 57 E HA 0.039 4.328 4.350 -0.102 0.000 0.287 57 E C -0.848 175.495 176.600 -0.429 0.000 1.132 57 E CA 1.564 57.813 56.400 -0.253 0.000 2.067 57 E CB 0.517 30.107 29.700 -0.184 0.000 2.121 57 E HN -0.641 7.483 8.360 -0.286 0.063 1.046 58 A N 1.218 123.458 122.820 -0.967 0.000 1.873 58 A HA -0.267 3.660 4.320 -0.655 0.000 0.218 58 A C 0.989 178.291 177.584 -0.470 0.000 1.193 58 A CA 3.355 54.829 52.037 -0.939 0.000 0.629 58 A CB -0.241 17.718 19.000 -1.736 0.000 0.826 58 A HN 0.020 7.173 8.150 -1.489 0.103 0.447 59 L N -4.821 116.134 121.223 -0.448 0.000 2.313 59 L HA -0.187 4.028 4.340 -0.208 0.000 0.214 59 L C 2.227 179.066 176.870 -0.052 0.000 1.119 59 L CA 1.562 56.243 54.840 -0.266 0.000 0.809 59 L CB -0.150 41.575 42.059 -0.557 0.000 0.933 59 L HN -0.303 7.479 8.230 -0.569 0.107 0.449 60 V N -0.456 119.422 119.914 -0.061 0.000 2.231 60 V HA -0.348 3.817 4.120 0.076 0.000 0.240 60 V C 1.158 177.240 176.094 -0.020 0.000 1.039 60 V CA 2.923 65.228 62.300 0.008 0.000 0.998 60 V CB -0.223 31.596 31.823 -0.007 0.000 0.639 60 V HN -0.327 7.627 8.190 -0.165 0.137 0.451 61 N N -1.262 117.413 118.700 -0.042 0.000 3.303 61 N HA -0.064 4.665 4.740 -0.019 0.000 0.304 61 N C -1.243 174.248 175.510 -0.031 0.000 1.302 61 N CA -0.496 52.539 53.050 -0.025 0.000 1.213 61 N CB -1.736 36.747 38.487 -0.006 0.000 1.481 61 N HN -0.383 7.958 8.380 -0.065 0.000 0.546 62 N N 1.310 119.987 118.700 -0.040 0.000 2.424 62 N HA 0.353 5.076 4.740 -0.029 0.000 0.271 62 N C -0.466 175.021 175.510 -0.039 0.000 0.985 62 N CA -2.866 50.161 53.050 -0.039 0.000 0.921 62 N CB 2.192 40.649 38.487 -0.051 0.000 1.149 62 N HN -0.596 7.692 8.380 -0.035 0.071 0.492 63 P HA -0.049 4.344 4.420 -0.045 0.000 0.225 63 P C -0.308 176.945 177.300 -0.078 0.000 1.148 63 P CA 1.375 64.451 63.100 -0.039 0.000 0.779 63 P CB 0.324 32.017 31.700 -0.012 0.000 0.780 64 K N -4.745 115.609 120.400 -0.076 0.000 2.536 64 K HA 0.284 4.432 4.320 -0.287 0.000 0.203 64 K C -1.758 174.720 176.600 -0.202 0.000 1.063 64 K CA -0.468 55.719 56.287 -0.166 0.000 1.063 64 K CB 1.599 34.099 32.500 0.001 0.000 0.843 64 K HN -0.077 8.410 8.250 -0.035 -0.258 0.521 65 I N -0.391 120.106 120.570 -0.122 0.000 2.610 65 I HA 0.303 4.612 4.170 -0.110 -0.206 0.289 65 I C -2.716 173.373 176.117 -0.046 0.000 1.163 65 I CA -0.643 60.618 61.300 -0.066 0.000 1.044 65 I CB 3.932 41.941 38.000 0.016 0.000 1.251 65 I HN -0.543 7.507 8.210 -0.097 0.102 0.424 66 E N 5.103 125.275 120.200 -0.047 0.000 2.221 66 E HA 0.441 4.770 4.350 -0.034 0.000 0.268 66 E C -1.936 174.658 176.600 -0.009 0.000 0.933 66 E CA -3.026 53.351 56.400 -0.039 0.000 0.809 66 E CB 3.723 33.376 29.700 -0.078 0.000 1.190 66 E HN 0.753 9.075 8.360 -0.063 0.000 0.406 67 V N 3.630 123.512 119.914 -0.052 0.000 2.547 67 V HA 0.343 4.417 4.120 -0.263 -0.112 0.299 67 V C -0.568 175.424 176.094 -0.170 0.000 1.040 67 V CA -0.314 61.881 62.300 -0.175 0.000 0.913 67 V CB 1.501 33.211 31.823 -0.188 0.000 0.992 67 V HN 0.331 8.492 8.190 -0.048 0.000 0.449 68 I N 4.238 124.674 120.570 -0.223 0.000 4.324 68 I HA 0.265 4.367 4.170 -0.113 0.000 0.154 68 I C -0.162 175.858 176.117 -0.160 0.000 0.591 68 I CA -1.026 60.185 61.300 -0.149 0.000 2.435 68 I CB 1.391 39.327 38.000 -0.108 0.000 1.234 68 I HN 0.500 8.507 8.210 -0.338 0.000 0.431 69 D N 2.181 122.504 120.400 -0.128 0.000 2.671 69 D HA -0.058 4.525 4.640 -0.096 0.000 0.228 69 D C 0.269 176.486 176.300 -0.138 0.000 1.102 69 D CA -0.552 53.384 54.000 -0.107 0.000 1.044 69 D CB -1.876 38.883 40.800 -0.067 0.000 1.113 69 D HN 0.121 8.426 8.370 -0.108 0.000 0.480 70 G N 3.154 111.831 108.800 -0.205 0.000 2.458 70 G HA2 -0.456 3.355 3.960 -0.247 0.000 0.237 70 G HA3 -0.456 3.420 3.960 -0.139 0.000 0.237 70 G C -0.501 174.156 174.900 -0.405 0.000 1.113 70 G CA 0.599 45.556 45.100 -0.239 0.000 0.655 70 G HN 0.126 8.226 8.290 -0.218 0.060 0.513 71 K N 1.108 121.327 120.400 -0.301 0.000 2.118 71 K HA -0.066 4.189 4.320 -0.108 0.000 0.240 71 K C -1.028 175.278 176.600 -0.489 0.000 1.035 71 K CA -0.594 55.546 56.287 -0.245 0.000 0.899 71 K CB 0.550 32.992 32.500 -0.097 0.000 1.085 71 K HN -0.542 7.466 8.250 -0.208 0.117 0.498 72 Y N -3.568 116.709 120.300 -0.037 0.000 2.485 72 Y HA 0.354 4.995 4.550 -0.041 -0.115 0.345 72 Y C -1.440 174.439 175.900 -0.035 0.000 0.998 72 Y CA -1.372 56.706 58.100 -0.036 0.000 1.059 72 Y CB 4.143 42.585 38.460 -0.030 0.000 1.234 72 Y HN 0.489 8.877 8.280 0.180 0.000 0.461 73 A N -0.324 122.561 122.820 0.109 0.000 2.422 73 A HA 0.520 4.895 4.320 0.091 0.000 0.302 73 A C -2.506 175.120 177.584 0.068 0.000 1.041 73 A CA -1.763 50.321 52.037 0.079 0.000 0.708 73 A CB 3.550 22.576 19.000 0.044 0.000 1.257 73 A HN 0.866 9.079 8.150 0.106 0.000 0.414 74 F N 3.746 123.637 119.950 -0.098 0.000 2.538 74 F HA -0.095 4.472 4.527 -0.130 -0.119 0.371 74 F C -0.784 174.832 175.800 -0.306 0.000 1.087 74 F CA 0.366 58.245 58.000 -0.202 0.000 1.250 74 F CB 0.597 39.438 39.000 -0.264 0.000 1.110 74 F HN 0.258 8.696 8.300 0.229 0.000 0.570 75 K N 9.092 128.918 120.400 -0.957 0.000 2.339 75 K HA 0.194 4.196 4.320 -0.530 0.000 0.286 75 K C -1.745 174.050 176.600 -1.341 0.000 1.050 75 K CA -2.135 53.650 56.287 -0.837 0.000 0.956 75 K CB 0.291 32.494 32.500 -0.496 0.000 0.990 75 K HN 0.302 8.040 8.250 -0.738 0.069 0.475 76 P HA -0.096 4.115 4.420 -0.348 0.000 0.269 76 P C -0.732 176.308 177.300 -0.433 0.000 1.211 76 P CA 0.127 62.955 63.100 -0.453 0.000 0.781 76 P CB 0.350 31.977 31.700 -0.122 0.000 0.877 77 K N -1.450 118.756 120.400 -0.322 0.000 1.048 77 K HA -0.306 3.453 4.320 -0.934 0.000 0.812 77 K C -1.568 174.764 176.600 -0.447 0.000 2.054 77 K CA 0.984 56.930 56.287 -0.569 0.000 1.365 77 K CB -0.713 31.561 32.500 -0.376 0.000 2.563 77 K HN 0.200 8.359 8.250 -0.152 0.000 0.280 78 Y N -6.928 113.398 120.300 0.042 0.000 3.099 78 Y HA 0.160 4.730 4.550 0.033 0.000 0.238 78 Y C -1.752 174.165 175.900 0.029 0.000 1.028 78 Y CA -1.966 56.170 58.100 0.059 0.000 1.187 78 Y CB -0.725 37.813 38.460 0.131 0.000 1.255 78 Y HN -0.039 7.919 8.280 -0.537 0.000 0.666 79 N N 0.830 119.611 118.700 0.135 0.000 2.629 79 N HA 0.043 4.856 4.740 0.121 0.000 0.277 79 N C -1.918 173.608 175.510 0.027 0.000 1.188 79 N CA 0.850 53.967 53.050 0.112 0.000 0.835 79 N CB 1.249 39.828 38.487 0.153 0.000 1.420 79 N HN -0.272 8.103 8.380 -0.009 0.000 0.542 80 V N 2.662 122.587 119.914 0.018 0.000 3.049 80 V HA 0.455 4.569 4.120 -0.009 0.000 0.309 80 V C -0.813 175.282 176.094 0.002 0.000 1.148 80 V CA -0.215 62.082 62.300 -0.006 0.000 0.990 80 V CB 1.721 33.526 31.823 -0.030 0.000 1.039 80 V HN -0.190 8.020 8.190 0.033 0.000 0.430 81 R N 0.000 120.498 120.500 -0.003 0.000 0.000 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 81 R CA 0.000 56.099 56.100 -0.001 0.000 0.000 81 R CB 0.000 30.303 30.300 0.005 0.000 0.000 81 R HN 0.000 8.265 8.270 -0.008 0.000 0.000