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 2juz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQHSKYSDA QLSAIVNDMI AVLEKHKAPV DLSLIALGNM ASNLLTTSVP DATA SEQUENCE QTQCEALAQA FSNSLINAVK TRLEHHHHHH 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 M HA 0.000 4.570 4.480 0.150 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 A N 2.131 125.015 122.820 0.107 0.000 2.599 2 A HA 0.178 4.511 4.320 0.023 0.000 0.257 2 A C -0.825 176.766 177.584 0.011 0.000 1.641 2 A CA -0.545 51.523 52.037 0.052 0.000 0.842 2 A CB 0.961 19.988 19.000 0.046 0.000 1.599 2 A HN -0.093 8.128 8.150 0.117 0.000 0.585 3 Q N 0.392 120.179 119.800 -0.022 0.000 2.300 3 Q HA -0.103 4.114 4.340 -0.205 0.000 0.262 3 Q C -0.611 175.372 176.000 -0.028 0.000 1.109 3 Q CA 0.954 56.705 55.803 -0.087 0.000 0.905 3 Q CB -0.568 28.152 28.738 -0.030 0.000 1.280 3 Q HN 0.157 8.429 8.270 0.003 0.000 0.426 4 H N 1.777 120.844 119.070 -0.005 0.000 3.078 4 H HA 0.232 4.796 4.556 0.013 0.000 0.263 4 H C -0.308 175.013 175.328 -0.012 0.000 1.177 4 H CA -1.147 54.900 56.048 -0.000 0.000 1.128 4 H CB 0.602 30.362 29.762 -0.003 0.000 1.623 4 H HN 0.445 8.332 8.280 -0.655 0.000 0.592 5 S N 4.069 119.669 115.700 -0.167 0.000 2.414 5 S HA -0.012 4.528 4.470 -0.051 -0.100 0.290 5 S C 0.668 175.240 174.600 -0.047 0.000 1.160 5 S CA 0.486 58.595 58.200 -0.153 0.000 1.069 5 S CB 0.279 63.269 63.200 -0.350 0.000 1.012 5 S HN -0.027 8.103 8.310 -0.300 0.000 0.510 6 K N 5.243 125.682 120.400 0.066 0.000 2.476 6 K HA -0.023 4.446 4.320 0.247 0.000 0.196 6 K C -0.497 176.290 176.600 0.312 0.000 1.025 6 K CA 0.120 56.519 56.287 0.188 0.000 1.138 6 K CB -0.048 32.528 32.500 0.125 0.000 0.860 6 K HN 0.317 8.603 8.250 0.059 0.000 0.515 7 Y N -2.405 117.904 120.300 0.016 0.000 2.908 7 Y HA -0.355 4.202 4.550 0.013 0.000 0.107 7 Y C -1.205 174.705 175.900 0.017 0.000 1.948 7 Y CA 0.347 58.456 58.100 0.014 0.000 1.029 7 Y CB -2.511 35.956 38.460 0.011 0.000 1.668 7 Y HN -0.062 8.059 8.280 -0.087 0.106 0.326 8 S N 0.694 116.453 115.700 0.098 0.000 2.501 8 S HA 0.284 4.804 4.470 0.085 0.000 0.301 8 S C 0.594 175.228 174.600 0.057 0.000 1.096 8 S CA -1.034 57.209 58.200 0.073 0.000 1.063 8 S CB 2.345 65.575 63.200 0.050 0.000 1.042 8 S HN -0.255 8.079 8.310 0.039 0.000 0.494 9 D N 5.313 125.744 120.400 0.051 0.000 2.218 9 D HA -0.259 4.407 4.640 0.043 0.000 0.204 9 D C 1.053 177.371 176.300 0.029 0.000 0.976 9 D CA 3.279 57.302 54.000 0.039 0.000 0.853 9 D CB -0.117 40.702 40.800 0.032 0.000 0.939 9 D HN 0.737 9.138 8.370 0.052 0.000 0.481 10 A N -0.980 121.856 122.820 0.027 0.000 1.929 10 A HA -0.196 4.135 4.320 0.018 0.000 0.216 10 A C 2.025 179.619 177.584 0.017 0.000 1.176 10 A CA 3.016 55.065 52.037 0.021 0.000 0.628 10 A CB -0.423 18.590 19.000 0.020 0.000 0.816 10 A HN 0.058 8.206 8.150 0.031 0.022 0.444 11 Q N -1.154 118.656 119.800 0.017 0.000 2.083 11 Q HA -0.202 4.143 4.340 0.008 0.000 0.198 11 Q C 2.292 178.292 176.000 0.001 0.000 0.969 11 Q CA 2.414 58.220 55.803 0.006 0.000 0.838 11 Q CB -0.137 28.597 28.738 -0.008 0.000 0.900 11 Q HN -0.529 7.641 8.270 0.024 0.114 0.436 12 L N -0.056 121.173 121.223 0.010 0.000 1.989 12 L HA -0.355 3.989 4.340 0.006 0.000 0.211 12 L C 1.612 178.491 176.870 0.015 0.000 1.071 12 L CA 3.311 58.160 54.840 0.015 0.000 0.749 12 L CB -0.237 41.842 42.059 0.033 0.000 0.890 12 L HN 0.438 8.566 8.230 0.018 0.113 0.431 13 S N -0.549 115.161 115.700 0.017 0.000 2.383 13 S HA -0.438 4.042 4.470 0.017 0.000 0.229 13 S C 2.248 176.856 174.600 0.012 0.000 1.030 13 S CA 3.714 61.923 58.200 0.015 0.000 1.002 13 S CB -0.703 62.506 63.200 0.015 0.000 0.829 13 S HN 0.043 8.365 8.310 0.019 0.000 0.467 14 A N 1.664 124.491 122.820 0.011 0.000 1.902 14 A HA -0.234 4.092 4.320 0.009 0.000 0.217 14 A C 1.951 179.540 177.584 0.008 0.000 1.181 14 A CA 2.878 54.920 52.037 0.009 0.000 0.623 14 A CB -0.929 18.076 19.000 0.008 0.000 0.818 14 A HN -0.359 7.790 8.150 0.011 0.008 0.443 15 I N -0.931 119.642 120.570 0.006 0.000 2.163 15 I HA -0.446 3.726 4.170 0.003 0.000 0.240 15 I C 1.788 177.912 176.117 0.011 0.000 1.081 15 I CA 3.665 64.968 61.300 0.005 0.000 1.353 15 I CB -0.132 37.868 38.000 -0.000 0.000 1.054 15 I HN -0.742 7.380 8.210 0.005 0.091 0.407 16 V N -0.655 119.268 119.914 0.015 0.000 2.427 16 V HA -0.561 3.571 4.120 0.020 0.000 0.248 16 V C 1.859 177.963 176.094 0.016 0.000 1.051 16 V CA 3.652 65.963 62.300 0.018 0.000 1.048 16 V CB -1.424 30.412 31.823 0.022 0.000 0.666 16 V HN 0.159 8.358 8.190 0.015 0.000 0.456 17 N N 0.482 119.190 118.700 0.013 0.000 2.069 17 N HA -0.429 4.319 4.740 0.013 0.000 0.191 17 N C 1.757 177.274 175.510 0.012 0.000 1.031 17 N CA 4.140 57.197 53.050 0.012 0.000 0.852 17 N CB -0.008 38.485 38.487 0.011 0.000 1.018 17 N HN 0.287 8.566 8.380 0.013 0.109 0.423 18 D N 0.367 120.774 120.400 0.012 0.000 2.097 18 D HA -0.249 4.398 4.640 0.012 0.000 0.197 18 D C 1.975 178.283 176.300 0.013 0.000 0.984 18 D CA 2.996 57.003 54.000 0.012 0.000 0.826 18 D CB 0.099 40.905 40.800 0.010 0.000 0.973 18 D HN -0.579 7.797 8.370 0.011 0.000 0.460 19 M N 0.288 119.895 119.600 0.013 0.000 2.082 19 M HA -0.366 4.121 4.480 0.012 0.000 0.258 19 M C 2.097 178.406 176.300 0.015 0.000 1.069 19 M CA 3.118 58.426 55.300 0.013 0.000 1.102 19 M CB -0.239 32.369 32.600 0.014 0.000 1.336 19 M HN -0.348 7.949 8.290 0.012 0.000 0.404 20 I N -1.710 118.869 120.570 0.016 0.000 2.286 20 I HA -0.519 3.661 4.170 0.017 0.000 0.245 20 I C 1.597 177.726 176.117 0.019 0.000 1.104 20 I CA 3.811 65.121 61.300 0.017 0.000 1.397 20 I CB -0.504 37.506 38.000 0.016 0.000 1.072 20 I HN 0.071 8.290 8.210 0.016 0.000 0.417 21 A N 0.128 122.959 122.820 0.018 0.000 1.969 21 A HA -0.261 4.070 4.320 0.018 0.000 0.218 21 A C 2.253 179.851 177.584 0.024 0.000 1.169 21 A CA 3.055 55.103 52.037 0.019 0.000 0.635 21 A CB -0.688 18.321 19.000 0.015 0.000 0.810 21 A HN -0.006 8.084 8.150 0.016 0.070 0.445 22 V N -0.862 119.067 119.914 0.025 0.000 2.323 22 V HA -0.487 3.654 4.120 0.035 0.000 0.244 22 V C 1.621 177.744 176.094 0.048 0.000 1.041 22 V CA 4.380 66.700 62.300 0.034 0.000 1.025 22 V CB 0.066 31.905 31.823 0.027 0.000 0.656 22 V HN 0.477 8.559 8.190 0.021 0.120 0.451 23 L N -0.477 120.768 121.223 0.036 0.000 2.131 23 L HA -0.371 3.991 4.340 0.038 0.000 0.210 23 L C 1.370 178.275 176.870 0.058 0.000 1.092 23 L CA 3.166 58.028 54.840 0.037 0.000 0.759 23 L CB -0.342 41.725 42.059 0.015 0.000 0.903 23 L HN -0.356 7.890 8.230 0.026 0.000 0.435 24 E N -1.748 118.479 120.200 0.044 0.000 2.150 24 E HA -0.385 3.990 4.350 0.041 0.000 0.193 24 E C 1.341 177.971 176.600 0.049 0.000 0.985 24 E CA 2.857 59.281 56.400 0.041 0.000 0.814 24 E CB -0.209 29.507 29.700 0.027 0.000 0.752 24 E HN 0.135 8.318 8.360 0.035 0.198 0.466 25 K N -3.207 117.225 120.400 0.053 0.000 2.057 25 K HA -0.179 4.156 4.320 0.024 0.000 0.206 25 K C 1.775 178.409 176.600 0.057 0.000 1.050 25 K CA 1.741 58.054 56.287 0.043 0.000 0.935 25 K CB -0.235 32.287 32.500 0.037 0.000 0.715 25 K HN -0.630 7.519 8.250 0.052 0.132 0.439 26 H N -2.186 116.885 119.070 0.003 0.000 2.436 26 H HA -0.107 4.450 4.556 0.002 0.000 0.294 26 H C -0.664 174.666 175.328 0.003 0.000 1.048 26 H CA 0.876 56.925 56.048 0.003 0.000 1.353 26 H CB 0.799 30.562 29.762 0.003 0.000 1.414 26 H HN -0.782 7.606 8.280 0.180 0.000 0.536 27 K N -1.590 118.911 120.400 0.167 0.000 4.854 27 K HA -0.352 4.052 4.320 0.073 -0.040 0.338 27 K C -1.027 175.643 176.600 0.117 0.000 1.013 27 K CA 0.265 56.613 56.287 0.101 0.000 1.072 27 K CB -2.176 30.359 32.500 0.059 0.000 1.642 27 K HN -0.129 8.011 8.250 0.151 0.201 0.426 28 A N 3.761 126.630 122.820 0.082 0.000 2.363 28 A HA 0.289 4.651 4.320 0.070 0.000 0.270 28 A C -1.188 176.414 177.584 0.031 0.000 1.121 28 A CA -1.964 50.099 52.037 0.043 0.000 0.800 28 A CB 0.322 19.312 19.000 -0.017 0.000 1.052 28 A HN -0.175 8.014 8.150 0.065 0.000 0.493 29 P HA 0.078 4.511 4.420 0.022 0.000 0.246 29 P C -0.566 176.741 177.300 0.012 0.000 1.686 29 P CA -0.086 63.026 63.100 0.020 0.000 0.867 29 P CB -1.742 29.971 31.700 0.021 0.000 1.733 30 V N -2.912 117.008 119.914 0.009 0.000 0.481 30 V HA -0.707 3.417 4.120 0.006 0.000 0.092 30 V C 1.296 177.391 176.094 0.002 0.000 2.400 30 V CA 3.538 65.842 62.300 0.006 0.000 3.646 30 V CB -1.570 30.258 31.823 0.009 0.000 0.927 30 V HN 0.223 8.296 8.190 0.011 0.124 0.973 31 D N 0.048 120.450 120.400 0.002 0.000 2.087 31 D HA -0.182 4.458 4.640 0.001 0.000 0.192 31 D C 1.726 178.022 176.300 -0.007 0.000 0.993 31 D CA 3.705 57.705 54.000 -0.000 0.000 0.828 31 D CB 0.175 40.976 40.800 0.002 0.000 0.968 31 D HN -0.187 8.082 8.370 0.005 0.104 0.448 32 L N -1.905 119.311 121.223 -0.012 0.000 2.042 32 L HA -0.289 4.037 4.340 -0.024 0.000 0.210 32 L C 1.684 178.532 176.870 -0.038 0.000 1.076 32 L CA 3.134 57.958 54.840 -0.027 0.000 0.749 32 L CB -0.824 41.212 42.059 -0.038 0.000 0.893 32 L HN -0.138 8.088 8.230 -0.006 0.000 0.432 33 S N -0.842 114.838 115.700 -0.032 0.000 2.423 33 S HA -0.254 4.187 4.470 -0.049 0.000 0.231 33 S C 1.824 176.413 174.600 -0.018 0.000 1.014 33 S CA 3.120 61.301 58.200 -0.032 0.000 0.965 33 S CB -0.951 62.237 63.200 -0.020 0.000 0.785 33 S HN -0.037 8.259 8.310 -0.023 0.000 0.495 34 L N 1.245 122.462 121.223 -0.010 0.000 2.217 34 L HA -0.215 4.126 4.340 0.001 0.000 0.211 34 L C 1.975 178.840 176.870 -0.009 0.000 1.107 34 L CA 2.850 57.688 54.840 -0.004 0.000 0.783 34 L CB -0.458 41.602 42.059 0.002 0.000 0.919 34 L HN -0.370 7.737 8.230 -0.010 0.117 0.442 35 I N -0.219 120.342 120.570 -0.014 0.000 2.286 35 I HA -0.514 3.649 4.170 -0.013 0.000 0.245 35 I C 1.469 177.573 176.117 -0.022 0.000 1.104 35 I CA 4.055 65.345 61.300 -0.017 0.000 1.397 35 I CB -0.707 37.282 38.000 -0.018 0.000 1.072 35 I HN -0.408 7.675 8.210 -0.016 0.117 0.417 36 A N 0.266 123.068 122.820 -0.030 0.000 1.902 36 A HA -0.287 4.012 4.320 -0.034 0.000 0.217 36 A C 1.828 179.396 177.584 -0.026 0.000 1.181 36 A CA 3.281 55.297 52.037 -0.034 0.000 0.623 36 A CB -0.962 18.009 19.000 -0.048 0.000 0.818 36 A HN 0.021 8.151 8.150 -0.034 0.000 0.443 37 L N -1.957 119.254 121.223 -0.020 0.000 2.017 37 L HA -0.367 3.964 4.340 -0.016 0.000 0.208 37 L C 1.863 178.721 176.870 -0.019 0.000 1.073 37 L CA 2.617 57.448 54.840 -0.014 0.000 0.745 37 L CB -0.313 41.746 42.059 -0.001 0.000 0.894 37 L HN -0.087 8.132 8.230 -0.019 0.000 0.432 38 G N -1.912 106.878 108.800 -0.016 0.000 2.446 38 G HA2 -0.524 3.425 3.960 -0.018 0.000 0.217 38 G HA3 -0.524 3.428 3.960 -0.014 0.000 0.217 38 G C 0.924 175.809 174.900 -0.024 0.000 1.168 38 G CA 2.282 47.372 45.100 -0.018 0.000 0.771 38 G HN 0.388 8.486 8.290 -0.013 0.184 0.551 39 N N 2.455 121.141 118.700 -0.023 0.000 2.061 39 N HA -0.290 4.436 4.740 -0.022 0.000 0.193 39 N C 1.990 177.482 175.510 -0.029 0.000 1.030 39 N CA 2.998 56.033 53.050 -0.024 0.000 0.856 39 N CB -0.062 38.411 38.487 -0.023 0.000 1.023 39 N HN 0.282 8.536 8.380 -0.022 0.113 0.424 40 M N 0.067 119.649 119.600 -0.031 0.000 2.132 40 M HA -0.233 4.227 4.480 -0.034 0.000 0.263 40 M C 1.463 177.733 176.300 -0.050 0.000 1.065 40 M CA 2.238 57.517 55.300 -0.037 0.000 1.122 40 M CB -0.456 32.124 32.600 -0.033 0.000 1.365 40 M HN 0.010 8.283 8.290 -0.029 0.000 0.411 41 A N -0.941 121.846 122.820 -0.056 0.000 1.883 41 A HA -0.390 3.862 4.320 -0.113 0.000 0.217 41 A C 1.957 179.496 177.584 -0.074 0.000 1.186 41 A CA 3.539 55.527 52.037 -0.083 0.000 0.624 41 A CB -1.145 17.810 19.000 -0.076 0.000 0.822 41 A HN 0.778 8.788 8.150 -0.045 0.113 0.444 42 S N -0.885 114.784 115.700 -0.051 0.000 2.359 42 S HA -0.438 4.006 4.470 -0.044 0.000 0.224 42 S C 2.312 176.887 174.600 -0.041 0.000 1.035 42 S CA 4.513 62.688 58.200 -0.042 0.000 1.018 42 S CB -0.446 62.736 63.200 -0.030 0.000 0.876 42 S HN -0.056 8.227 8.310 -0.043 0.000 0.448 43 N N 2.659 121.335 118.700 -0.039 0.000 2.069 43 N HA -0.237 4.486 4.740 -0.029 0.000 0.191 43 N C 1.898 177.384 175.510 -0.041 0.000 1.031 43 N CA 2.921 55.950 53.050 -0.035 0.000 0.852 43 N CB -0.238 38.231 38.487 -0.031 0.000 1.018 43 N HN -0.331 8.026 8.380 -0.038 0.000 0.423 44 L N -1.219 119.971 121.223 -0.055 0.000 2.056 44 L HA -0.263 4.047 4.340 -0.050 0.000 0.207 44 L C 2.108 178.937 176.870 -0.067 0.000 1.078 44 L CA 3.237 58.038 54.840 -0.064 0.000 0.749 44 L CB -0.041 41.966 42.059 -0.087 0.000 0.901 44 L HN 0.305 8.500 8.230 -0.059 0.000 0.433 45 L N -4.356 116.821 121.223 -0.077 0.000 2.465 45 L HA -0.263 4.030 4.340 -0.078 0.000 0.224 45 L C 0.935 177.777 176.870 -0.046 0.000 1.145 45 L CA 2.172 56.970 54.840 -0.071 0.000 0.834 45 L CB -0.258 41.755 42.059 -0.077 0.000 0.944 45 L HN 0.370 8.443 8.230 -0.081 0.108 0.451 46 T N -8.198 106.333 114.554 -0.039 0.000 3.092 46 T HA 0.161 4.496 4.350 -0.025 0.000 0.258 46 T C 0.019 174.705 174.700 -0.024 0.000 1.031 46 T CA 0.606 62.689 62.100 -0.028 0.000 0.925 46 T CB 0.647 69.501 68.868 -0.024 0.000 1.036 46 T HN -0.464 7.586 8.240 -0.042 0.164 0.544 47 T N 1.286 115.824 114.554 -0.027 0.000 3.250 47 T HA 0.172 4.511 4.350 -0.018 0.000 0.265 47 T C 0.229 174.917 174.700 -0.021 0.000 0.973 47 T CA 0.782 62.868 62.100 -0.022 0.000 1.040 47 T CB 1.568 70.423 68.868 -0.022 0.000 1.167 47 T HN -0.294 7.743 8.240 -0.034 0.183 0.471 48 S N 1.154 116.838 115.700 -0.027 0.000 2.588 48 S HA 0.175 4.636 4.470 -0.015 0.000 0.245 48 S C -1.004 173.583 174.600 -0.022 0.000 1.021 48 S CA 0.425 58.612 58.200 -0.022 0.000 1.006 48 S CB 0.824 64.009 63.200 -0.025 0.000 0.830 48 S HN 0.207 8.384 8.310 -0.035 0.112 0.468 49 V N -2.269 117.632 119.914 -0.022 0.000 2.864 49 V HA 0.565 4.677 4.120 -0.014 0.000 0.314 49 V C -2.739 173.349 176.094 -0.010 0.000 1.073 49 V CA -4.010 58.279 62.300 -0.018 0.000 0.956 49 V CB 1.200 33.006 31.823 -0.028 0.000 1.023 49 V HN -0.846 7.261 8.190 -0.023 0.069 0.435 50 P HA 0.150 4.569 4.420 -0.001 0.000 0.263 50 P C -0.245 177.054 177.300 -0.003 0.000 1.195 50 P CA -0.118 62.981 63.100 -0.001 0.000 0.762 50 P CB 0.764 32.466 31.700 0.003 0.000 0.799 51 Q N 3.806 123.604 119.800 -0.003 0.000 2.084 51 Q HA -0.349 3.987 4.340 -0.006 0.000 0.202 51 Q C 1.777 177.776 176.000 -0.002 0.000 0.978 51 Q CA 3.556 59.357 55.803 -0.004 0.000 0.844 51 Q CB -0.443 28.293 28.738 -0.004 0.000 0.898 51 Q HN 0.452 8.720 8.270 -0.003 0.000 0.426 52 T N -3.914 110.640 114.554 -0.001 0.000 3.081 52 T HA -0.115 4.235 4.350 0.000 0.000 0.250 52 T C -0.008 174.694 174.700 0.002 0.000 1.100 52 T CA 1.229 63.329 62.100 0.001 0.000 1.038 52 T CB -0.558 68.310 68.868 0.001 0.000 0.962 52 T HN 0.033 8.273 8.240 -0.000 0.000 0.516 53 Q N 0.243 120.044 119.800 0.003 0.000 2.155 53 Q HA 0.307 4.651 4.340 0.007 0.000 0.220 53 Q C 0.353 176.357 176.000 0.006 0.000 0.819 53 Q CA -0.800 55.006 55.803 0.006 0.000 1.032 53 Q CB 0.934 29.677 28.738 0.008 0.000 1.151 53 Q HN -0.568 7.528 8.270 0.002 0.175 0.487 54 C N -1.068 118.234 119.300 0.002 0.000 2.432 54 C HA -0.429 4.028 4.460 -0.004 0.000 0.277 54 C C 1.603 176.595 174.990 0.003 0.000 1.249 54 C CA 3.880 62.897 59.018 -0.002 0.000 1.725 54 C CB 0.287 28.023 27.740 -0.007 0.000 2.028 54 C HN -0.486 7.671 8.230 0.001 0.074 0.477 55 E N 1.908 122.111 120.200 0.006 0.000 2.077 55 E HA -0.341 4.014 4.350 0.009 0.000 0.193 55 E C 1.833 178.444 176.600 0.018 0.000 0.989 55 E CA 2.859 59.265 56.400 0.010 0.000 0.800 55 E CB -0.470 29.234 29.700 0.008 0.000 0.746 55 E HN 0.299 8.662 8.360 0.004 0.000 0.452 56 A N 0.116 122.947 122.820 0.018 0.000 1.845 56 A HA -0.185 4.149 4.320 0.023 0.000 0.215 56 A C 2.231 179.838 177.584 0.038 0.000 1.195 56 A CA 2.665 54.716 52.037 0.024 0.000 0.616 56 A CB -0.628 18.383 19.000 0.019 0.000 0.832 56 A HN -0.190 7.968 8.150 0.014 0.000 0.443 57 L N -1.924 119.322 121.223 0.038 0.000 2.141 57 L HA -0.325 4.058 4.340 0.072 0.000 0.209 57 L C 2.309 179.231 176.870 0.087 0.000 1.094 57 L CA 2.984 57.861 54.840 0.061 0.000 0.763 57 L CB -0.725 41.361 42.059 0.045 0.000 0.908 57 L HN -0.200 8.046 8.230 0.027 0.000 0.437 58 A N -1.191 121.660 122.820 0.052 0.000 1.898 58 A HA -0.344 4.005 4.320 0.047 0.000 0.216 58 A C 2.392 180.034 177.584 0.096 0.000 1.181 58 A CA 3.258 55.328 52.037 0.055 0.000 0.620 58 A CB -0.915 18.093 19.000 0.014 0.000 0.819 58 A HN -0.100 8.057 8.150 0.031 0.012 0.442 59 Q N -0.795 119.046 119.800 0.070 0.000 2.119 59 Q HA -0.276 4.103 4.340 0.064 0.000 0.201 59 Q C 2.278 178.324 176.000 0.077 0.000 0.972 59 Q CA 2.760 58.602 55.803 0.064 0.000 0.847 59 Q CB -0.352 28.410 28.738 0.040 0.000 0.903 59 Q HN 0.013 8.238 8.270 0.052 0.076 0.433 60 A N 0.415 123.285 122.820 0.084 0.000 1.877 60 A HA -0.269 4.077 4.320 0.043 0.000 0.216 60 A C 1.888 179.529 177.584 0.095 0.000 1.186 60 A CA 3.084 55.165 52.037 0.074 0.000 0.620 60 A CB -0.938 18.105 19.000 0.070 0.000 0.822 60 A HN 0.193 8.319 8.150 0.080 0.071 0.443 61 F N -1.276 118.678 119.950 0.006 0.000 2.069 61 F HA -0.466 4.066 4.527 0.010 0.000 0.298 61 F C 1.771 177.576 175.800 0.008 0.000 1.113 61 F CA 3.868 61.873 58.000 0.008 0.000 1.214 61 F CB 0.328 39.333 39.000 0.008 0.000 0.978 61 F HN 0.096 8.565 8.300 0.281 0.000 0.474 62 S N -1.240 114.600 115.700 0.232 0.000 2.353 62 S HA -0.521 4.044 4.470 0.158 0.000 0.222 62 S C 2.199 176.820 174.600 0.036 0.000 1.035 62 S CA 3.584 61.862 58.200 0.130 0.000 1.025 62 S CB -0.149 63.119 63.200 0.113 0.000 0.902 62 S HN -0.319 8.152 8.310 0.269 0.000 0.440 63 N N 0.818 119.536 118.700 0.030 0.000 2.094 63 N HA -0.343 4.402 4.740 0.008 0.000 0.191 63 N C 2.137 177.632 175.510 -0.026 0.000 1.023 63 N CA 3.362 56.414 53.050 0.005 0.000 0.857 63 N CB -0.005 38.489 38.487 0.010 0.000 1.013 63 N HN 0.287 8.585 8.380 0.054 0.114 0.426 64 S N -0.062 115.603 115.700 -0.059 0.000 2.382 64 S HA -0.199 4.232 4.470 -0.066 0.000 0.228 64 S C 2.396 176.929 174.600 -0.112 0.000 1.027 64 S CA 3.229 61.370 58.200 -0.098 0.000 0.991 64 S CB -0.348 62.757 63.200 -0.158 0.000 0.823 64 S HN 0.013 8.286 8.310 -0.051 0.007 0.469 65 L N 0.363 121.508 121.223 -0.129 0.000 2.131 65 L HA -0.226 4.045 4.340 -0.115 0.000 0.206 65 L C 2.044 178.891 176.870 -0.038 0.000 1.087 65 L CA 2.557 57.338 54.840 -0.099 0.000 0.767 65 L CB -0.174 41.833 42.059 -0.087 0.000 0.917 65 L HN -0.525 7.510 8.230 -0.133 0.116 0.441 66 I N -0.432 120.126 120.570 -0.020 0.000 2.226 66 I HA -0.546 3.625 4.170 0.002 0.000 0.245 66 I C 2.267 178.381 176.117 -0.005 0.000 1.100 66 I CA 2.224 63.522 61.300 -0.004 0.000 1.374 66 I CB -1.788 36.214 38.000 0.003 0.000 1.057 66 I HN 0.525 8.649 8.210 -0.021 0.073 0.413 67 N N 0.184 118.877 118.700 -0.012 0.000 2.120 67 N HA -0.428 4.311 4.740 -0.000 0.000 0.188 67 N C 1.472 176.982 175.510 0.000 0.000 1.024 67 N CA 3.736 56.782 53.050 -0.007 0.000 0.852 67 N CB 0.011 38.489 38.487 -0.016 0.000 1.003 67 N HN 0.126 8.494 8.380 -0.020 0.000 0.424 68 A N -0.318 122.495 122.820 -0.013 0.000 1.902 68 A HA -0.246 4.078 4.320 0.007 0.000 0.217 68 A C 2.337 179.931 177.584 0.016 0.000 1.181 68 A CA 2.899 54.934 52.037 -0.003 0.000 0.623 68 A CB -0.627 18.356 19.000 -0.028 0.000 0.818 68 A HN -0.352 7.697 8.150 -0.030 0.084 0.443 69 V N -1.447 118.474 119.914 0.011 0.000 2.343 69 V HA -0.628 3.508 4.120 0.025 0.000 0.247 69 V C 2.138 178.250 176.094 0.030 0.000 1.051 69 V CA 4.290 66.603 62.300 0.020 0.000 1.036 69 V CB -0.425 31.407 31.823 0.014 0.000 0.654 69 V HN 0.302 8.314 8.190 -0.000 0.177 0.451 70 K N -0.326 120.090 120.400 0.027 0.000 2.009 70 K HA -0.294 4.041 4.320 0.025 0.000 0.210 70 K C 2.661 179.301 176.600 0.067 0.000 1.049 70 K CA 3.116 59.424 56.287 0.034 0.000 0.929 70 K CB -0.630 31.886 32.500 0.026 0.000 0.714 70 K HN 0.118 8.304 8.250 0.018 0.075 0.440 71 T N 0.150 114.755 114.554 0.085 0.000 3.035 71 T HA -0.157 4.471 4.350 0.225 -0.143 0.268 71 T C 0.931 175.725 174.700 0.158 0.000 1.109 71 T CA 2.991 65.183 62.100 0.154 0.000 1.119 71 T CB -0.061 68.885 68.868 0.131 0.000 0.900 71 T HN -0.064 8.211 8.240 0.060 0.000 0.503 72 R N 1.101 121.668 120.500 0.111 0.000 2.055 72 R HA -0.253 4.176 4.340 0.149 0.000 0.228 72 R C 1.533 177.937 176.300 0.173 0.000 1.143 72 R CA 2.692 58.871 56.100 0.131 0.000 0.945 72 R CB -0.290 30.057 30.300 0.079 0.000 0.841 72 R HN -0.482 7.698 8.270 0.080 0.138 0.429 73 L N -1.161 120.104 121.223 0.071 0.000 2.017 73 L HA -0.141 4.206 4.340 0.011 0.000 0.208 73 L C 0.851 177.617 176.870 -0.174 0.000 1.073 73 L CA 2.645 57.477 54.840 -0.013 0.000 0.745 73 L CB 0.452 42.502 42.059 -0.015 0.000 0.894 73 L HN 0.096 8.360 8.230 0.058 0.000 0.432 74 E N -2.608 117.551 120.200 -0.068 0.000 1.963 74 E HA 0.035 4.287 4.350 -0.163 0.000 0.274 74 E C -1.202 175.375 176.600 -0.038 0.000 1.061 74 E CA -0.976 55.390 56.400 -0.057 0.000 0.847 74 E CB -1.080 28.677 29.700 0.095 0.000 1.083 74 E HN 0.062 8.323 8.360 0.014 0.108 0.402 75 H N 2.272 121.284 119.070 -0.097 0.000 2.916 75 H HA 0.327 4.556 4.556 -0.545 0.000 0.262 75 H C -0.844 174.185 175.328 -0.497 0.000 1.178 75 H CA -0.768 55.070 56.048 -0.350 0.000 1.090 75 H CB 1.098 30.769 29.762 -0.151 0.000 1.657 75 H HN -0.014 7.819 8.280 -0.746 0.000 0.601 76 H N 2.414 121.195 119.070 -0.481 0.000 2.505 76 H HA 0.228 4.504 4.556 -0.467 0.000 0.260 76 H C -0.692 174.164 175.328 -0.787 0.000 1.232 76 H CA -2.388 53.358 56.048 -0.503 0.000 0.991 76 H CB 0.896 30.473 29.762 -0.307 0.000 1.729 76 H HN -0.254 8.103 8.280 -0.230 -0.215 0.561 77 H N -1.424 117.431 119.070 -0.358 0.000 2.257 77 H HA -0.287 4.341 4.556 -0.127 -0.149 0.292 77 H C 0.639 175.714 175.328 -0.422 0.000 1.075 77 H CA 1.722 57.602 56.048 -0.280 0.000 1.212 77 H CB -0.144 29.593 29.762 -0.042 0.000 1.354 77 H HN -0.221 7.332 8.280 -1.096 0.069 0.497 78 H N -1.235 117.768 119.070 -0.111 0.000 2.819 78 H HA -0.076 4.434 4.556 -0.076 0.000 0.303 78 H C -0.174 175.006 175.328 -0.247 0.000 1.058 78 H CA -0.399 55.578 56.048 -0.118 0.000 1.471 78 H CB -0.085 29.666 29.762 -0.018 0.000 1.480 78 H HN -0.301 7.754 8.280 -0.376 0.000 0.517 79 H N 3.027 121.946 119.070 -0.251 0.000 3.542 79 H HA -0.251 4.221 4.556 -0.138 0.000 0.325 79 H C -1.848 173.093 175.328 -0.644 0.000 0.928 79 H CA 0.447 56.316 56.048 -0.298 0.000 0.989 79 H CB -0.700 28.961 29.762 -0.168 0.000 1.497 79 H HN 0.498 8.775 8.280 -0.005 0.000 0.349 80 H N 0.000 118.737 119.070 -0.555 0.000 2.539 80 H HA 0.000 4.232 4.556 -0.540 0.000 0.296 80 H CA 0.000 55.777 56.048 -0.452 0.000 1.023 80 H CB 0.000 29.641 29.762 -0.201 0.000 1.292 80 H HN 0.000 8.145 8.280 -0.225 0.000 0.496