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 2jyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFDccLGY TDRILHPKFI VGFTRQLANE GcDINAIIFH TKKKLSVcAN DATA SEQUENCE PKQTWVKYIV RLLSKKVKNM 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 4.296 4.320 -0.040 0.000 0.000 1 A C 0.000 177.551 177.584 -0.056 0.000 0.000 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.000 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.000 2 S N 0.678 116.332 115.700 -0.077 0.000 2.505 2 S HA 0.068 4.448 4.470 -0.150 0.000 0.276 2 S C 0.139 174.677 174.600 -0.103 0.000 1.274 2 S CA -0.263 57.858 58.200 -0.131 0.000 1.053 2 S CB 0.710 63.808 63.200 -0.169 0.000 0.919 2 S HN 0.137 8.406 8.310 -0.068 0.000 0.490 3 N N 5.349 123.987 118.700 -0.103 0.000 2.039 3 N HA -0.177 4.583 4.740 0.032 0.000 0.193 3 N C -0.965 174.605 175.510 0.100 0.000 1.044 3 N CA 2.284 55.351 53.050 0.027 0.000 0.847 3 N CB 0.513 39.082 38.487 0.137 0.000 1.030 3 N HN 0.654 8.945 8.380 -0.148 0.000 0.422 4 F N -5.452 114.481 119.950 -0.029 0.000 2.691 4 F HA 0.213 4.721 4.527 -0.031 0.000 0.334 4 F C -1.925 173.852 175.800 -0.040 0.000 1.107 4 F CA -2.261 55.718 58.000 -0.035 0.000 0.991 4 F CB 1.893 40.868 39.000 -0.041 0.000 1.400 4 F HN -0.934 7.093 8.300 -0.454 0.000 0.503 5 D N 0.272 120.742 120.400 0.117 0.000 2.421 5 D HA 0.199 4.733 4.640 -0.177 0.000 0.254 5 D C -0.862 175.517 176.300 0.133 0.000 1.238 5 D CA -1.707 52.291 54.000 -0.003 0.000 0.919 5 D CB 1.678 42.462 40.800 -0.026 0.000 1.152 5 D HN -0.195 8.336 8.370 0.268 0.000 0.552 6 c N 2.059 120.755 118.600 0.161 0.000 2.746 6 c HA -0.106 4.806 4.570 0.203 -0.219 0.403 6 c C 0.525 174.591 174.090 -0.041 0.000 1.270 6 c CA -1.554 54.853 56.329 0.130 0.000 1.978 6 c CB -0.163 42.409 42.510 0.103 0.000 2.724 6 c HN 0.102 8.356 8.230 0.041 0.000 0.678 7 c N 4.802 123.328 118.600 -0.122 0.000 2.519 7 c HA -0.051 4.436 4.570 -0.139 0.000 0.402 7 c C 0.903 174.794 174.090 -0.330 0.000 1.475 7 c CA 0.587 56.791 56.329 -0.209 0.000 1.504 7 c CB -0.644 41.716 42.510 -0.250 0.000 2.454 7 c HN 0.356 8.521 8.230 -0.109 0.000 0.615 8 L N 6.651 127.748 121.223 -0.210 0.000 2.418 8 L HA 0.030 4.256 4.340 -0.190 0.000 0.218 8 L C 0.051 176.829 176.870 -0.154 0.000 1.125 8 L CA 0.117 54.856 54.840 -0.169 0.000 0.835 8 L CB 0.250 42.270 42.059 -0.065 0.000 0.953 8 L HN 0.012 8.159 8.230 -0.139 0.000 0.454 9 G N -1.881 106.817 108.800 -0.169 0.000 2.660 9 G HA2 0.202 4.209 3.960 0.078 0.000 0.305 9 G HA3 0.202 4.157 3.960 -0.008 0.000 0.305 9 G C -1.421 173.448 174.900 -0.052 0.000 1.329 9 G CA -0.623 44.454 45.100 -0.038 0.000 1.000 9 G HN -0.820 7.309 8.290 -0.190 0.047 0.514 10 Y N 1.881 122.191 120.300 0.016 0.000 2.330 10 Y HA -0.012 4.631 4.550 0.019 -0.082 0.387 10 Y C 0.054 175.982 175.900 0.046 0.000 1.365 10 Y CA -0.222 57.895 58.100 0.027 0.000 1.828 10 Y CB 0.669 39.147 38.460 0.030 0.000 1.696 10 Y HN 0.051 8.635 8.280 0.507 0.000 0.616 11 T N -1.255 113.466 114.554 0.278 0.000 2.888 11 T HA 0.117 4.553 4.350 0.143 0.000 0.288 11 T C -1.993 172.829 174.700 0.204 0.000 1.063 11 T CA -1.617 60.600 62.100 0.195 0.000 1.010 11 T CB 1.488 70.467 68.868 0.186 0.000 1.214 11 T HN -0.047 8.407 8.240 0.356 0.000 0.533 12 D N 1.462 121.949 120.400 0.145 0.000 2.443 12 D HA 0.233 4.995 4.640 0.202 0.000 0.281 12 D C -1.374 174.965 176.300 0.065 0.000 1.210 12 D CA -0.537 53.542 54.000 0.133 0.000 0.875 12 D CB -0.353 40.498 40.800 0.084 0.000 1.125 12 D HN 0.168 8.600 8.370 0.103 0.000 0.503 13 R N 1.157 121.695 120.500 0.063 0.000 2.922 13 R HA 0.358 4.599 4.340 -0.165 0.000 0.256 13 R C -2.020 173.955 176.300 -0.542 0.000 1.138 13 R CA -1.787 54.203 56.100 -0.183 0.000 0.995 13 R CB 3.515 33.675 30.300 -0.233 0.000 1.226 13 R HN -0.316 8.094 8.270 0.233 0.000 0.481 14 I N 1.710 121.811 120.570 -0.781 0.000 2.557 14 I HA 0.143 2.761 4.170 -2.585 0.000 0.277 14 I C -1.411 174.022 176.117 -1.139 0.000 1.106 14 I CA -1.013 59.517 61.300 -1.283 0.000 1.180 14 I CB -0.221 37.459 38.000 -0.532 0.000 1.392 14 I HN 0.167 8.056 8.210 -0.535 0.000 0.506 15 L N 5.763 126.061 121.223 -1.541 0.000 2.453 15 L HA 0.072 4.004 4.340 -0.679 0.000 0.261 15 L C -0.831 176.024 176.870 -0.025 0.000 1.179 15 L CA -0.632 53.828 54.840 -0.633 0.000 0.813 15 L CB 0.626 42.598 42.059 -0.145 0.000 1.110 15 L HN -0.126 6.384 8.230 -2.866 0.000 0.466 16 H N -2.754 116.382 119.070 0.111 0.000 2.906 16 H HA 0.267 4.929 4.556 0.177 0.000 0.337 16 H C -0.638 174.747 175.328 0.095 0.000 1.257 16 H CA -2.997 53.147 56.048 0.160 0.000 1.192 16 H CB 0.959 30.838 29.762 0.195 0.000 1.912 16 H HN -0.077 8.332 8.280 0.214 0.000 0.573 17 P HA -0.161 4.242 4.420 -0.027 0.000 0.219 17 P C 1.069 178.402 177.300 0.055 0.000 1.146 17 P CA 2.123 65.245 63.100 0.036 0.000 0.808 17 P CB 0.095 31.790 31.700 -0.009 0.000 0.779 18 K N -2.475 117.990 120.400 0.108 0.000 2.173 18 K HA -0.275 3.957 4.320 -0.146 0.000 0.207 18 K C 0.810 177.193 176.600 -0.363 0.000 1.046 18 K CA 2.725 58.941 56.287 -0.118 0.000 0.929 18 K CB -0.249 32.207 32.500 -0.074 0.000 0.720 18 K HN 0.262 8.623 8.250 0.240 0.033 0.453 19 F N -7.228 112.734 119.950 0.020 0.000 2.746 19 F HA 0.132 4.667 4.527 0.012 0.000 0.320 19 F C -1.492 174.330 175.800 0.037 0.000 1.097 19 F CA -1.075 56.932 58.000 0.012 0.000 1.195 19 F CB 2.089 41.078 39.000 -0.017 0.000 1.056 19 F HN -0.514 7.801 8.300 0.299 0.165 0.562 20 I N 0.315 120.985 120.570 0.167 0.000 2.377 20 I HA 0.142 4.579 4.170 0.201 -0.147 0.293 20 I C 0.108 176.285 176.117 0.101 0.000 0.987 20 I CA -0.667 60.716 61.300 0.138 0.000 1.185 20 I CB 2.489 40.513 38.000 0.040 0.000 1.341 20 I HN -0.676 7.478 8.210 0.122 0.129 0.455 21 V N 3.076 123.070 119.914 0.133 0.000 3.502 21 V HA 0.433 4.589 4.120 0.060 0.000 0.288 21 V C -0.902 175.251 176.094 0.098 0.000 1.461 21 V CA -1.406 60.948 62.300 0.090 0.000 1.029 21 V CB 1.835 33.700 31.823 0.071 0.000 0.843 21 V HN 0.725 9.026 8.190 0.186 0.000 0.438 22 G N -0.810 108.096 108.800 0.177 0.000 2.692 22 G HA2 0.300 4.303 3.960 0.072 0.000 0.291 22 G HA3 0.300 4.217 3.960 -0.072 0.000 0.291 22 G C -3.500 171.637 174.900 0.396 0.000 1.423 22 G CA -0.202 44.968 45.100 0.117 0.000 0.843 22 G HN -0.736 7.703 8.290 0.249 0.000 0.486 23 F N 0.834 120.855 119.950 0.119 0.000 2.622 23 F HA 0.929 6.014 4.527 0.546 -0.231 0.318 23 F C -2.353 173.537 175.800 0.151 0.000 1.135 23 F CA -0.806 57.382 58.000 0.315 0.000 1.015 23 F CB 4.380 43.569 39.000 0.314 0.000 1.275 23 F HN -0.009 8.337 8.300 0.076 0.000 0.457 24 T N 8.206 122.381 114.554 -0.630 0.000 2.937 24 T HA 0.426 4.311 4.350 -0.775 0.000 0.297 24 T C -1.933 172.293 174.700 -0.789 0.000 0.991 24 T CA -0.599 61.097 62.100 -0.673 0.000 0.990 24 T CB 2.498 71.271 68.868 -0.159 0.000 0.991 24 T HN 1.064 9.007 8.240 -0.298 0.119 0.440 25 R N 5.388 125.423 120.500 -0.775 0.000 2.349 25 R HA 0.223 4.363 4.340 -0.333 0.000 0.299 25 R C -0.966 175.251 176.300 -0.138 0.000 1.027 25 R CA -0.610 55.272 56.100 -0.365 0.000 0.958 25 R CB 0.702 30.934 30.300 -0.115 0.000 1.047 25 R HN 0.356 8.179 8.270 -0.745 0.000 0.468 26 Q N 3.383 123.162 119.800 -0.035 0.000 2.325 26 Q HA 0.306 4.971 4.340 0.271 -0.163 0.270 26 Q C -1.260 174.799 176.000 0.098 0.000 1.020 26 Q CA -0.818 55.067 55.803 0.136 0.000 0.785 26 Q CB 2.649 31.500 28.738 0.188 0.000 1.259 26 Q HN -0.049 8.183 8.270 -0.063 0.000 0.452 27 L N 1.742 123.026 121.223 0.101 0.000 2.365 27 L HA 0.199 4.564 4.340 0.042 0.000 0.267 27 L C -1.100 175.766 176.870 -0.006 0.000 1.033 27 L CA -1.188 53.677 54.840 0.041 0.000 0.802 27 L CB 2.746 44.826 42.059 0.035 0.000 1.267 27 L HN 0.805 9.588 8.230 0.161 -0.456 0.457 28 A N -3.653 119.161 122.820 -0.010 0.000 2.370 28 A HA 0.136 4.598 4.320 -0.053 -0.173 0.238 28 A C -0.549 177.006 177.584 -0.047 0.000 1.289 28 A CA 1.173 53.191 52.037 -0.032 0.000 0.885 28 A CB -0.076 18.919 19.000 -0.008 0.000 0.961 28 A HN 0.197 8.351 8.150 0.005 0.000 0.499 29 N N -4.905 113.765 118.700 -0.050 0.000 2.082 29 N HA -0.122 4.585 4.740 -0.056 0.000 0.228 29 N C 0.026 175.499 175.510 -0.063 0.000 1.341 29 N CA 0.285 53.305 53.050 -0.049 0.000 0.873 29 N CB 0.055 38.527 38.487 -0.024 0.000 1.137 29 N HN -0.107 8.151 8.380 -0.041 0.097 0.505 30 E N -1.000 119.147 120.200 -0.088 0.000 2.364 30 E HA 0.075 4.392 4.350 -0.055 0.000 0.196 30 E C 0.525 176.992 176.600 -0.222 0.000 0.990 30 E CA 0.109 56.453 56.400 -0.093 0.000 0.886 30 E CB 0.783 30.479 29.700 -0.008 0.000 0.866 30 E HN -0.343 7.962 8.360 -0.093 0.000 0.493 31 G N -1.192 107.400 108.800 -0.346 0.000 4.227 31 G HA2 -0.065 3.711 3.960 -0.307 0.000 0.200 31 G HA3 -0.065 3.432 3.960 -0.771 0.000 0.200 31 G C -1.810 172.833 174.900 -0.429 0.000 0.920 31 G CA 0.144 44.958 45.100 -0.477 0.000 0.953 31 G HN -0.568 7.554 8.290 -0.280 0.000 0.323 32 c N 1.717 120.015 118.600 -0.503 0.000 2.700 32 c HA 0.058 4.479 4.570 -0.249 0.000 0.397 32 c C 0.745 174.745 174.090 -0.151 0.000 1.301 32 c CA 0.335 56.500 56.329 -0.274 0.000 2.219 32 c CB 0.343 42.745 42.510 -0.180 0.000 2.699 32 c HN -0.115 7.699 8.230 -0.694 0.000 0.669 33 D N 3.658 124.001 120.400 -0.094 0.000 2.305 33 D HA 0.013 4.616 4.640 -0.061 0.000 0.206 33 D C 0.015 176.301 176.300 -0.024 0.000 0.974 33 D CA 1.530 55.497 54.000 -0.055 0.000 0.871 33 D CB 0.795 41.570 40.800 -0.041 0.000 0.947 33 D HN 0.426 8.741 8.370 -0.091 0.000 0.516 34 I N -4.961 115.601 120.570 -0.014 0.000 3.436 34 I HA 0.489 4.682 4.170 0.039 0.000 0.296 34 I C -2.519 173.621 176.117 0.039 0.000 1.143 34 I CA -2.525 58.795 61.300 0.034 0.000 1.009 34 I CB 3.687 41.734 38.000 0.078 0.000 1.301 34 I HN -0.887 7.270 8.210 -0.035 0.032 0.503 35 N N -2.242 116.517 118.700 0.098 0.000 2.346 35 N HA 0.358 5.246 4.740 0.057 -0.114 0.289 35 N C -1.628 173.979 175.510 0.162 0.000 1.027 35 N CA -1.019 52.086 53.050 0.091 0.000 0.864 35 N CB 3.021 41.550 38.487 0.070 0.000 1.370 35 N HN -0.112 8.362 8.380 0.155 0.000 0.481 36 A N 1.997 124.856 122.820 0.064 0.000 2.427 36 A HA 0.438 4.911 4.320 0.255 0.000 0.298 36 A C -2.047 175.499 177.584 -0.063 0.000 1.036 36 A CA -1.253 50.805 52.037 0.035 0.000 0.701 36 A CB 3.417 22.265 19.000 -0.254 0.000 1.250 36 A HN 0.224 8.394 8.150 0.033 0.000 0.412 37 I N 2.658 123.162 120.570 -0.110 0.000 2.416 37 I HA 0.021 4.066 4.170 -0.209 0.000 0.288 37 I C -1.422 174.464 176.117 -0.385 0.000 1.051 37 I CA -1.495 59.640 61.300 -0.274 0.000 1.375 37 I CB 0.057 37.804 38.000 -0.421 0.000 1.407 37 I HN 0.070 8.253 8.210 -0.045 0.000 0.516 38 I N 8.166 128.525 120.570 -0.350 0.000 2.287 38 I HA 0.406 4.667 4.170 -0.245 -0.238 0.290 38 I C -0.541 175.509 176.117 -0.112 0.000 1.069 38 I CA -2.644 58.488 61.300 -0.280 0.000 1.237 38 I CB -1.129 36.690 38.000 -0.301 0.000 1.418 38 I HN 0.921 8.814 8.210 -0.361 0.100 0.481 39 F N 8.260 128.283 119.950 0.121 0.000 2.424 39 F HA 0.220 5.098 4.527 0.401 -0.111 0.356 39 F C -0.459 175.426 175.800 0.142 0.000 1.110 39 F CA -2.297 55.852 58.000 0.247 0.000 1.161 39 F CB -0.036 39.129 39.000 0.275 0.000 1.115 39 F HN 0.231 8.498 8.300 -0.055 0.000 0.507 40 H N 5.664 124.926 119.070 0.320 0.000 2.705 40 H HA 0.404 5.180 4.556 0.151 -0.130 0.291 40 H C 0.726 176.164 175.328 0.184 0.000 1.085 40 H CA -0.841 55.319 56.048 0.186 0.000 1.357 40 H CB 0.443 30.277 29.762 0.121 0.000 1.419 40 H HN 1.109 9.711 8.280 0.753 0.130 0.462 41 T N 2.436 117.137 114.554 0.244 0.000 2.828 41 T HA 0.384 5.104 4.350 0.240 -0.226 0.290 41 T C 1.268 176.074 174.700 0.177 0.000 1.019 41 T CA -1.170 61.058 62.100 0.214 0.000 1.031 41 T CB 1.174 70.147 68.868 0.176 0.000 1.001 41 T HN 0.485 8.837 8.240 0.186 0.000 0.531 42 K N 2.063 122.561 120.400 0.164 0.000 2.589 42 K HA -0.150 4.228 4.320 0.097 0.000 0.192 42 K C 0.371 177.032 176.600 0.102 0.000 1.029 42 K CA 1.797 58.150 56.287 0.111 0.000 1.031 42 K CB -0.372 32.172 32.500 0.073 0.000 0.821 42 K HN 0.633 8.902 8.250 0.199 0.100 0.502 43 K N -3.106 117.366 120.400 0.119 0.000 2.399 43 K HA 0.081 4.449 4.320 0.078 0.000 0.204 43 K C -1.237 175.408 176.600 0.074 0.000 1.023 43 K CA -0.527 55.815 56.287 0.092 0.000 1.127 43 K CB -0.588 31.969 32.500 0.095 0.000 0.856 43 K HN -0.279 7.928 8.250 0.142 0.127 0.514 44 K N -5.497 114.954 120.400 0.086 0.000 3.341 44 K HA -0.466 3.914 4.320 0.100 0.000 0.305 44 K C -1.455 175.183 176.600 0.064 0.000 1.270 44 K CA 1.621 57.955 56.287 0.079 0.000 0.897 44 K CB -2.594 29.940 32.500 0.057 0.000 1.264 44 K HN -0.250 7.888 8.250 0.104 0.174 0.468 45 L N -1.007 120.253 121.223 0.061 0.000 2.329 45 L HA 0.307 4.653 4.340 0.011 0.000 0.279 45 L C -0.375 176.495 176.870 -0.000 0.000 1.014 45 L CA -1.407 53.449 54.840 0.026 0.000 0.814 45 L CB 2.515 44.589 42.059 0.025 0.000 1.257 45 L HN -0.525 7.708 8.230 0.082 0.047 0.424 46 S N 3.583 119.239 115.700 -0.073 0.000 2.448 46 S HA 0.106 4.539 4.470 -0.262 -0.120 0.279 46 S C -0.323 174.228 174.600 -0.082 0.000 1.195 46 S CA -0.483 57.607 58.200 -0.183 0.000 1.051 46 S CB 0.210 63.241 63.200 -0.281 0.000 0.948 46 S HN 0.348 8.620 8.310 -0.062 0.000 0.493 47 V N 5.492 125.403 119.914 -0.006 0.000 2.461 47 V HA 0.067 4.222 4.120 0.057 0.000 0.275 47 V C -0.403 175.711 176.094 0.032 0.000 1.047 47 V CA -0.532 61.816 62.300 0.080 0.000 0.955 47 V CB 0.790 32.758 31.823 0.242 0.000 0.988 47 V HN 0.762 8.855 8.190 0.015 0.106 0.471 48 c N 8.471 127.082 118.600 0.020 0.000 2.365 48 c HA 0.036 4.541 4.570 -0.109 0.000 0.412 48 c C -0.799 173.351 174.090 0.099 0.000 1.023 48 c CA -0.864 55.445 56.329 -0.034 0.000 1.287 48 c CB -3.031 39.412 42.510 -0.112 0.000 1.675 48 c HN 0.961 9.213 8.230 0.036 0.000 0.520 49 A N 3.788 126.629 122.820 0.036 0.000 2.450 49 A HA -0.024 4.441 4.320 0.242 0.000 0.255 49 A C -1.832 175.815 177.584 0.105 0.000 1.096 49 A CA -0.102 51.964 52.037 0.049 0.000 0.778 49 A CB 0.913 19.721 19.000 -0.320 0.000 1.031 49 A HN 0.740 8.810 8.150 -0.095 0.023 0.494 50 N N 4.036 122.804 118.700 0.115 0.000 2.430 50 N HA 0.090 4.916 4.740 0.144 0.000 0.265 50 N C -0.802 174.647 175.510 -0.102 0.000 1.100 50 N CA -2.092 50.965 53.050 0.011 0.000 0.961 50 N CB 0.618 39.034 38.487 -0.119 0.000 1.075 50 N HN 0.236 8.689 8.380 0.122 0.000 0.478 51 P HA -0.069 4.298 4.420 -0.088 0.000 0.239 51 P C -0.195 177.052 177.300 -0.089 0.000 1.184 51 P CA 1.560 64.618 63.100 -0.071 0.000 0.760 51 P CB 0.012 31.705 31.700 -0.012 0.000 0.884 52 K N -4.912 115.416 120.400 -0.120 0.000 2.262 52 K HA -0.099 4.176 4.320 -0.074 0.000 0.200 52 K C 0.068 176.631 176.600 -0.061 0.000 1.049 52 K CA 0.843 57.074 56.287 -0.094 0.000 0.979 52 K CB 0.100 32.526 32.500 -0.124 0.000 0.773 52 K HN 0.120 8.146 8.250 -0.154 0.131 0.474 53 Q N -1.488 118.259 119.800 -0.088 0.000 2.235 53 Q HA 0.272 4.628 4.340 0.027 0.000 0.256 53 Q C 0.791 176.735 176.000 -0.093 0.000 0.951 53 Q CA -1.251 54.526 55.803 -0.044 0.000 0.890 53 Q CB 1.629 30.383 28.738 0.026 0.000 1.279 53 Q HN -0.694 7.447 8.270 -0.140 0.045 0.444 54 T N 0.585 115.164 114.554 0.042 0.000 2.904 54 T HA -0.244 4.129 4.350 0.038 0.000 0.267 54 T C 1.270 176.057 174.700 0.144 0.000 1.059 54 T CA 3.028 65.173 62.100 0.075 0.000 1.137 54 T CB -0.216 68.713 68.868 0.101 0.000 0.879 54 T HN 0.504 8.811 8.240 0.110 0.000 0.467 55 W N 0.683 122.081 121.300 0.163 0.000 2.374 55 W HA -0.155 4.665 4.660 0.267 0.000 0.288 55 W C 0.491 177.176 176.519 0.278 0.000 1.218 55 W CA 1.685 59.169 57.345 0.232 0.000 1.245 55 W CB -1.398 28.188 29.460 0.210 0.000 1.126 55 W HN -0.176 8.244 8.180 0.400 0.000 0.545 56 V N 2.573 122.022 119.914 -0.775 0.000 2.307 56 V HA -0.590 3.321 4.120 -0.347 0.000 0.245 56 V C 1.870 177.926 176.094 -0.063 0.000 1.045 56 V CA 3.878 65.865 62.300 -0.522 0.000 1.024 56 V CB -0.051 31.373 31.823 -0.665 0.000 0.651 56 V HN -0.884 6.632 8.190 -1.105 0.011 0.449 57 K N -0.206 120.158 120.400 -0.060 0.000 2.063 57 K HA -0.429 3.892 4.320 0.002 0.000 0.208 57 K C 2.396 179.043 176.600 0.078 0.000 1.048 57 K CA 3.492 59.789 56.287 0.017 0.000 0.928 57 K CB -0.345 32.170 32.500 0.024 0.000 0.713 57 K HN -0.402 7.708 8.250 -0.124 0.066 0.442 58 Y N 0.500 120.802 120.300 0.003 0.000 2.114 58 Y HA -0.368 4.183 4.550 0.002 0.000 0.284 58 Y C 1.560 177.455 175.900 -0.008 0.000 1.143 58 Y CA 2.694 60.802 58.100 0.012 0.000 1.135 58 Y CB -0.082 38.406 38.460 0.047 0.000 0.980 58 Y HN 0.123 8.425 8.280 0.235 0.119 0.499 59 I N -1.490 118.882 120.570 -0.330 0.000 2.226 59 I HA -0.572 3.110 4.170 -0.813 0.000 0.245 59 I C 1.803 177.731 176.117 -0.316 0.000 1.100 59 I CA 4.184 65.186 61.300 -0.497 0.000 1.374 59 I CB 0.038 37.724 38.000 -0.523 0.000 1.057 59 I HN -0.352 7.844 8.210 -0.024 0.000 0.413 60 V N 0.199 120.052 119.914 -0.101 0.000 2.626 60 V HA -0.488 3.325 4.120 -0.513 0.000 0.252 60 V C 1.645 177.601 176.094 -0.229 0.000 1.067 60 V CA 3.584 65.751 62.300 -0.223 0.000 1.081 60 V CB -0.167 31.623 31.823 -0.055 0.000 0.686 60 V HN 0.370 8.580 8.190 0.033 0.000 0.468 61 R N -0.674 119.739 120.500 -0.145 0.000 2.066 61 R HA -0.289 4.009 4.340 -0.070 0.000 0.232 61 R C 2.725 178.941 176.300 -0.139 0.000 1.131 61 R CA 2.355 58.396 56.100 -0.098 0.000 0.955 61 R CB -0.664 29.622 30.300 -0.023 0.000 0.851 61 R HN -0.429 7.654 8.270 -0.119 0.115 0.432 62 L N -1.837 119.253 121.223 -0.221 0.000 2.093 62 L HA -0.228 4.032 4.340 -0.135 0.000 0.208 62 L C 2.764 179.515 176.870 -0.199 0.000 1.085 62 L CA 2.594 57.309 54.840 -0.209 0.000 0.755 62 L CB -0.320 41.556 42.059 -0.303 0.000 0.904 62 L HN -0.525 7.526 8.230 -0.297 0.000 0.435 63 L N -3.030 118.017 121.223 -0.293 0.000 2.376 63 L HA -0.216 4.002 4.340 -0.204 0.000 0.219 63 L C 1.646 178.383 176.870 -0.221 0.000 1.133 63 L CA 2.294 56.937 54.840 -0.329 0.000 0.816 63 L CB -0.336 41.294 42.059 -0.714 0.000 0.933 63 L HN 0.117 8.061 8.230 -0.350 0.075 0.449 64 S N -2.624 112.969 115.700 -0.178 0.000 2.524 64 S HA -0.014 4.455 4.470 -0.003 0.000 0.216 64 S C -0.041 174.539 174.600 -0.033 0.000 0.987 64 S CA 1.977 60.143 58.200 -0.056 0.000 0.909 64 S CB 0.615 63.797 63.200 -0.031 0.000 0.781 64 S HN -0.490 7.548 8.310 -0.212 0.144 0.521 65 K N 0.867 121.234 120.400 -0.054 0.000 3.135 65 K HA 0.186 4.495 4.320 -0.017 0.000 0.210 65 K C -1.503 175.078 176.600 -0.032 0.000 1.176 65 K CA -0.926 55.342 56.287 -0.033 0.000 1.064 65 K CB 0.654 33.136 32.500 -0.030 0.000 1.009 65 K HN -0.812 7.195 8.250 -0.089 0.190 0.472 66 K N 1.141 121.525 120.400 -0.027 0.000 2.121 66 K HA -0.131 4.172 4.320 -0.028 0.000 0.235 66 K C -0.684 175.910 176.600 -0.009 0.000 1.200 66 K CA 0.110 56.385 56.287 -0.020 0.000 1.115 66 K CB -1.437 31.055 32.500 -0.012 0.000 1.474 66 K HN 0.057 8.235 8.250 -0.023 0.059 0.295 67 V N 2.882 122.790 119.914 -0.010 0.000 2.498 67 V HA 0.056 4.174 4.120 -0.002 0.000 0.279 67 V C -0.566 175.525 176.094 -0.004 0.000 1.048 67 V CA -0.364 61.933 62.300 -0.005 0.000 0.967 67 V CB 1.263 33.084 31.823 -0.003 0.000 0.988 67 V HN -0.103 8.035 8.190 -0.014 0.043 0.473 68 K N 8.710 129.109 120.400 -0.002 0.000 2.110 68 K HA -0.013 4.305 4.320 -0.003 0.000 0.260 68 K C -0.719 175.880 176.600 -0.002 0.000 1.126 68 K CA -0.046 56.239 56.287 -0.002 0.000 1.005 68 K CB -1.286 31.213 32.500 -0.001 0.000 1.336 68 K HN 0.443 8.692 8.250 -0.001 0.000 0.369 69 N N 4.893 123.591 118.700 -0.003 0.000 2.436 69 N HA -0.029 4.710 4.740 -0.001 0.000 0.178 69 N C -0.505 175.003 175.510 -0.002 0.000 1.026 69 N CA 1.126 54.175 53.050 -0.002 0.000 0.880 69 N CB 0.773 39.259 38.487 -0.002 0.000 1.061 69 N HN 0.187 8.537 8.380 -0.004 0.027 0.434 70 M N 0.000 119.598 119.600 -0.003 0.000 2.572 70 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 70 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 70 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 70 M HN 0.000 8.288 8.290 -0.004 0.000 0.411