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 1fov_18_A DATA FIRST_RESID 1 DATA SEQUENCE ANVEIYTKET CPYCHRAKAL LSSKGVSFQE LPIDGNAAKR EEMIKRSGRT DATA SEQUENCE TVPQIFIDAQ HIGGYDDLYA LDARGGLDPL LK 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 4.355 4.320 0.059 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.077 52.037 0.066 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 N N 2.298 121.045 118.700 0.078 0.000 2.475 2 N HA 0.018 4.808 4.740 0.083 0.000 0.267 2 N C -1.531 174.056 175.510 0.129 0.000 1.169 2 N CA 0.520 53.623 53.050 0.089 0.000 0.947 2 N CB 0.850 39.380 38.487 0.072 0.000 1.061 2 N HN 0.417 9.229 8.380 0.073 -0.388 0.466 3 V N 3.952 123.962 119.914 0.161 0.000 2.487 3 V HA 0.608 5.067 4.120 0.210 -0.212 0.298 3 V C -1.481 174.751 176.094 0.231 0.000 1.028 3 V CA -1.047 61.378 62.300 0.208 0.000 0.860 3 V CB 2.968 34.924 31.823 0.222 0.000 0.991 3 V HN 0.526 8.809 8.190 0.155 0.000 0.427 4 E N 7.776 128.133 120.200 0.263 0.000 2.191 4 E HA 0.713 5.342 4.350 0.164 -0.181 0.263 4 E C -2.035 174.775 176.600 0.351 0.000 0.881 4 E CA -1.376 55.167 56.400 0.239 0.000 0.757 4 E CB 3.436 33.244 29.700 0.181 0.000 1.147 4 E HN 0.724 9.276 8.360 0.320 0.000 0.414 5 I N 6.069 126.768 120.570 0.216 0.000 2.493 5 I HA 0.549 5.173 4.170 0.368 -0.233 0.279 5 I C -2.073 174.150 176.117 0.177 0.000 1.045 5 I CA -1.767 59.662 61.300 0.214 0.000 1.106 5 I CB 2.880 40.880 38.000 0.000 0.000 1.216 5 I HN 0.971 9.154 8.210 0.123 0.101 0.459 6 Y N 9.026 129.419 120.300 0.154 0.000 2.425 6 Y HA 0.435 5.231 4.550 0.092 -0.190 0.331 6 Y C 0.112 176.061 175.900 0.082 0.000 1.157 6 Y CA 0.446 58.616 58.100 0.116 0.000 1.372 6 Y CB 0.655 39.203 38.460 0.146 0.000 1.253 6 Y HN 0.233 8.983 8.280 0.784 0.000 0.536 7 T N -3.905 110.753 114.554 0.174 0.000 2.778 7 T HA 0.515 4.943 4.350 0.129 0.000 0.293 7 T C -1.788 172.970 174.700 0.097 0.000 1.144 7 T CA -2.632 59.538 62.100 0.117 0.000 1.010 7 T CB 3.192 72.102 68.868 0.071 0.000 1.325 7 T HN 0.956 9.173 8.240 0.130 0.101 0.515 8 K N -1.750 118.694 120.400 0.074 0.000 2.409 8 K HA 0.557 5.127 4.320 0.052 -0.218 0.252 8 K C -0.868 175.753 176.600 0.035 0.000 1.036 8 K CA -2.041 54.279 56.287 0.055 0.000 0.871 8 K CB 2.648 35.182 32.500 0.057 0.000 1.374 8 K HN -0.423 7.868 8.250 0.067 0.000 0.459 9 E N -1.762 118.452 120.200 0.023 0.000 2.204 9 E HA -0.282 4.070 4.350 0.002 0.000 0.194 9 E C 0.424 177.023 176.600 -0.003 0.000 0.989 9 E CA 2.371 58.775 56.400 0.006 0.000 0.824 9 E CB -0.642 29.060 29.700 0.003 0.000 0.756 9 E HN 0.265 8.640 8.360 0.025 0.000 0.477 10 T N -0.176 114.383 114.554 0.008 0.000 4.593 10 T HA -0.081 4.262 4.350 -0.012 0.000 0.269 10 T C -1.109 173.601 174.700 0.017 0.000 0.942 10 T CA -1.032 61.071 62.100 0.005 0.000 1.517 10 T CB 0.733 69.609 68.868 0.014 0.000 2.123 10 T HN -0.609 7.642 8.240 0.018 0.000 0.377 11 C N 1.825 121.148 119.300 0.039 0.000 2.969 11 C HA -0.067 4.457 4.460 0.108 0.000 0.293 11 C C -1.528 173.486 174.990 0.041 0.000 0.931 11 C CA -2.004 57.058 59.018 0.074 0.000 2.660 11 C CB -1.607 26.186 27.740 0.088 0.000 1.554 11 C HN 0.292 8.545 8.230 0.037 0.000 0.446 12 P HA -0.198 4.180 4.420 -0.070 0.000 0.217 12 P C 0.546 177.664 177.300 -0.303 0.000 1.150 12 P CA 2.196 65.192 63.100 -0.174 0.000 0.832 12 P CB 0.460 31.976 31.700 -0.308 0.000 0.787 13 Y N -3.869 116.399 120.300 -0.053 0.000 2.373 13 Y HA -0.136 4.267 4.550 -0.244 0.000 0.293 13 Y C 2.062 177.896 175.900 -0.109 0.000 1.129 13 Y CA 3.328 61.370 58.100 -0.097 0.000 1.226 13 Y CB -1.136 37.347 38.460 0.039 0.000 1.000 13 Y HN -0.066 8.249 8.280 0.059 0.000 0.549 14 C N 0.729 120.079 119.300 0.084 0.000 2.432 14 C HA -0.384 4.106 4.460 0.049 0.000 0.277 14 C C 1.843 176.825 174.990 -0.014 0.000 1.249 14 C CA 4.307 63.350 59.018 0.042 0.000 1.725 14 C CB -1.944 25.833 27.740 0.062 0.000 2.028 14 C HN -0.253 7.907 8.230 0.109 0.136 0.477 15 H N 0.958 119.940 119.070 -0.146 0.000 2.319 15 H HA -0.365 4.112 4.556 -0.131 0.000 0.299 15 H C 2.008 177.158 175.328 -0.297 0.000 1.092 15 H CA 3.444 59.383 56.048 -0.182 0.000 1.302 15 H CB -0.285 29.378 29.762 -0.166 0.000 1.373 15 H HN -0.399 7.922 8.280 0.069 0.000 0.497 16 R N -2.046 118.099 120.500 -0.592 0.000 2.094 16 R HA -0.445 3.293 4.340 -1.002 0.000 0.239 16 R C 2.381 178.159 176.300 -0.869 0.000 1.137 16 R CA 2.886 58.342 56.100 -1.073 0.000 0.943 16 R CB -0.830 28.396 30.300 -1.790 0.000 0.850 16 R HN 0.164 8.096 8.270 -0.468 0.057 0.433 17 A N -0.551 121.970 122.820 -0.497 0.000 1.858 17 A HA -0.326 4.134 4.320 0.233 0.000 0.216 17 A C 1.880 179.389 177.584 -0.125 0.000 1.190 17 A CA 3.306 55.321 52.037 -0.038 0.000 0.617 17 A CB -0.714 18.340 19.000 0.089 0.000 0.827 17 A HN 0.290 8.182 8.150 -0.429 0.000 0.443 18 K N -1.609 118.689 120.400 -0.171 0.000 2.147 18 K HA -0.364 3.743 4.320 -0.356 0.000 0.205 18 K C 2.228 178.827 176.600 -0.003 0.000 1.049 18 K CA 3.276 59.468 56.287 -0.158 0.000 0.936 18 K CB -0.053 32.404 32.500 -0.072 0.000 0.722 18 K HN 0.084 8.242 8.250 -0.153 0.000 0.446 19 A N 0.056 122.843 122.820 -0.054 0.000 1.877 19 A HA -0.196 4.146 4.320 0.036 0.000 0.216 19 A C 2.164 179.734 177.584 -0.024 0.000 1.186 19 A CA 3.022 55.028 52.037 -0.050 0.000 0.620 19 A CB -0.818 18.047 19.000 -0.224 0.000 0.822 19 A HN 0.165 8.217 8.150 -0.143 0.012 0.443 20 L N -0.843 120.351 121.223 -0.048 0.000 2.012 20 L HA -0.386 3.975 4.340 0.035 0.000 0.210 20 L C 2.142 179.064 176.870 0.086 0.000 1.073 20 L CA 3.552 58.415 54.840 0.039 0.000 0.748 20 L CB 0.057 42.185 42.059 0.115 0.000 0.891 20 L HN -0.292 7.862 8.230 -0.127 0.000 0.431 21 L N -2.782 118.495 121.223 0.092 0.000 2.027 21 L HA -0.440 3.993 4.340 0.154 0.000 0.206 21 L C 2.339 179.348 176.870 0.233 0.000 1.074 21 L CA 3.459 58.399 54.840 0.166 0.000 0.745 21 L CB -0.609 41.529 42.059 0.132 0.000 0.898 21 L HN 0.291 8.545 8.230 0.039 0.000 0.433 22 S N -1.883 113.965 115.700 0.248 0.000 2.423 22 S HA -0.202 4.392 4.470 0.207 0.000 0.231 22 S C 2.163 176.831 174.600 0.113 0.000 1.014 22 S CA 2.389 60.709 58.200 0.201 0.000 0.965 22 S CB -0.340 62.982 63.200 0.204 0.000 0.785 22 S HN 0.294 8.627 8.310 0.217 0.107 0.495 23 S N 1.632 117.387 115.700 0.093 0.000 2.368 23 S HA -0.250 4.255 4.470 0.057 0.000 0.225 23 S C 1.403 176.046 174.600 0.072 0.000 1.030 23 S CA 3.160 61.401 58.200 0.068 0.000 0.999 23 S CB -0.066 63.168 63.200 0.057 0.000 0.844 23 S HN -0.144 8.111 8.310 0.095 0.112 0.459 24 K N -1.862 118.591 120.400 0.089 0.000 2.504 24 K HA -0.092 4.269 4.320 0.068 0.000 0.195 24 K C 0.662 177.308 176.600 0.077 0.000 1.036 24 K CA -0.348 55.988 56.287 0.082 0.000 0.984 24 K CB -0.014 32.542 32.500 0.093 0.000 0.788 24 K HN -0.515 7.696 8.250 0.106 0.103 0.488 25 G N -0.514 108.335 108.800 0.081 0.000 2.176 25 G HA2 -0.326 3.736 3.960 0.049 0.000 0.252 25 G HA3 -0.326 3.659 3.960 0.041 0.000 0.252 25 G C 0.175 175.105 174.900 0.051 0.000 1.024 25 G CA 0.717 45.850 45.100 0.055 0.000 0.755 25 G HN -0.566 7.597 8.290 0.100 0.187 0.507 26 V N -6.378 113.592 119.914 0.094 0.000 3.385 26 V HA 0.191 4.351 4.120 0.066 0.000 0.301 26 V C -0.416 175.692 176.094 0.023 0.000 1.082 26 V CA -1.172 61.186 62.300 0.096 0.000 1.085 26 V CB 1.079 33.007 31.823 0.174 0.000 1.152 26 V HN -0.724 7.526 8.190 0.139 0.023 0.465 27 S N 2.067 117.774 115.700 0.011 0.000 2.462 27 S HA 0.233 4.557 4.470 -0.244 0.000 0.294 27 S C -1.336 173.280 174.600 0.026 0.000 1.144 27 S CA -0.037 58.110 58.200 -0.087 0.000 1.088 27 S CB 1.002 64.173 63.200 -0.048 0.000 1.009 27 S HN 0.212 8.556 8.310 0.056 0.000 0.484 28 F N 0.802 120.773 119.950 0.035 0.000 2.692 28 F HA 0.470 5.101 4.527 0.049 -0.075 0.320 28 F C -2.559 173.257 175.800 0.028 0.000 1.123 28 F CA -2.533 55.493 58.000 0.043 0.000 0.961 28 F CB 1.818 40.854 39.000 0.059 0.000 1.383 28 F HN -0.132 7.781 8.300 -0.644 0.000 0.483 29 Q N -0.144 119.868 119.800 0.353 0.000 2.321 29 Q HA 0.365 4.778 4.340 0.123 0.000 0.270 29 Q C -2.480 173.663 176.000 0.239 0.000 1.032 29 Q CA -1.473 54.448 55.803 0.196 0.000 0.784 29 Q CB 3.503 32.291 28.738 0.084 0.000 1.264 29 Q HN 0.804 9.201 8.270 0.385 0.103 0.448 30 E N 4.179 124.495 120.200 0.192 0.000 2.199 30 E HA 0.642 5.244 4.350 0.098 -0.193 0.269 30 E C -0.957 175.633 176.600 -0.016 0.000 0.899 30 E CA -1.872 54.605 56.400 0.129 0.000 0.772 30 E CB 2.432 32.276 29.700 0.241 0.000 1.155 30 E HN 0.130 8.567 8.360 0.128 0.000 0.408 31 L N 2.697 123.854 121.223 -0.110 0.000 2.343 31 L HA 0.530 4.764 4.340 -0.177 0.000 0.278 31 L C -2.494 174.317 176.870 -0.098 0.000 0.996 31 L CA -2.664 52.041 54.840 -0.225 0.000 0.831 31 L CB 2.014 43.669 42.059 -0.674 0.000 1.232 31 L HN 0.758 8.831 8.230 -0.084 0.107 0.413 32 P HA 0.073 4.621 4.420 0.028 -0.111 0.271 32 P C -1.331 175.991 177.300 0.037 0.000 1.218 32 P CA -0.026 63.080 63.100 0.009 0.000 0.780 32 P CB 0.801 32.505 31.700 0.006 0.000 0.901 33 I N -6.469 114.146 120.570 0.076 0.000 4.526 33 I HA 0.408 4.634 4.170 0.093 0.000 0.330 33 I C -1.224 174.932 176.117 0.065 0.000 1.323 33 I CA -0.937 60.422 61.300 0.097 0.000 1.218 33 I CB 2.354 40.449 38.000 0.158 0.000 1.233 33 I HN 0.011 8.265 8.210 0.073 0.000 0.430 34 D N 0.254 120.684 120.400 0.050 0.000 2.417 34 D HA -0.121 4.541 4.640 0.036 0.000 0.250 34 D C 1.540 177.857 176.300 0.028 0.000 1.166 34 D CA 1.174 55.195 54.000 0.036 0.000 0.881 34 D CB 0.028 40.846 40.800 0.029 0.000 1.164 34 D HN -0.544 7.855 8.370 0.048 0.000 0.467 35 G N 4.017 112.832 108.800 0.024 0.000 2.674 35 G HA2 -0.532 3.438 3.960 0.017 0.000 0.236 35 G HA3 -0.532 3.437 3.960 0.015 0.000 0.236 35 G C -0.417 174.496 174.900 0.021 0.000 1.178 35 G CA 1.331 46.443 45.100 0.019 0.000 0.721 35 G HN 0.686 8.991 8.290 0.025 0.000 0.515 36 N N 3.444 122.160 118.700 0.026 0.000 2.508 36 N HA -0.010 4.743 4.740 0.021 0.000 0.253 36 N C -0.084 175.449 175.510 0.038 0.000 1.145 36 N CA -1.158 51.909 53.050 0.028 0.000 0.973 36 N CB -0.404 38.100 38.487 0.028 0.000 1.305 36 N HN -0.342 7.939 8.380 0.028 0.116 0.506 37 A N 5.560 128.398 122.820 0.030 0.000 1.930 37 A HA -0.259 4.082 4.320 0.036 0.000 0.217 37 A C 0.965 178.570 177.584 0.034 0.000 1.175 37 A CA 2.644 54.700 52.037 0.031 0.000 0.627 37 A CB -0.126 18.887 19.000 0.021 0.000 0.815 37 A HN -0.166 7.998 8.150 0.023 0.000 0.443 38 A N -1.072 121.766 122.820 0.030 0.000 1.859 38 A HA -0.315 4.018 4.320 0.021 0.000 0.217 38 A C 2.312 179.921 177.584 0.041 0.000 1.198 38 A CA 3.282 55.335 52.037 0.027 0.000 0.629 38 A CB -0.721 18.290 19.000 0.019 0.000 0.830 38 A HN 0.092 8.264 8.150 0.025 -0.007 0.446 39 K N -4.087 116.350 120.400 0.063 0.000 2.400 39 K HA -0.124 4.255 4.320 0.097 0.000 0.194 39 K C 2.096 178.794 176.600 0.164 0.000 1.033 39 K CA 1.940 58.298 56.287 0.118 0.000 1.021 39 K CB -0.006 32.566 32.500 0.119 0.000 0.808 39 K HN -0.044 8.632 8.250 0.055 -0.392 0.505 40 R N -0.201 120.367 120.500 0.113 0.000 2.115 40 R HA -0.258 4.148 4.340 0.110 0.000 0.226 40 R C 1.335 177.655 176.300 0.034 0.000 1.100 40 R CA 2.997 59.148 56.100 0.085 0.000 0.980 40 R CB -0.270 30.072 30.300 0.070 0.000 0.875 40 R HN -0.550 7.613 8.270 0.085 0.158 0.445 41 E N -2.187 118.030 120.200 0.029 0.000 2.072 41 E HA -0.197 4.155 4.350 0.004 0.000 0.190 41 E C 2.174 178.774 176.600 0.001 0.000 0.982 41 E CA 2.631 59.038 56.400 0.011 0.000 0.803 41 E CB 0.070 29.778 29.700 0.012 0.000 0.755 41 E HN 0.002 8.385 8.360 0.038 0.000 0.453 42 E N 0.627 120.835 120.200 0.014 0.000 2.153 42 E HA -0.285 4.059 4.350 -0.010 0.000 0.194 42 E C 1.703 178.274 176.600 -0.049 0.000 0.988 42 E CA 2.458 58.857 56.400 -0.000 0.000 0.811 42 E CB -0.071 29.646 29.700 0.028 0.000 0.746 42 E HN -0.496 7.883 8.360 0.032 0.000 0.466 43 M N -0.519 119.038 119.600 -0.072 0.000 2.446 43 M HA -0.310 3.966 4.480 -0.340 0.000 0.263 43 M C 1.595 177.810 176.300 -0.141 0.000 1.066 43 M CA 3.138 58.310 55.300 -0.213 0.000 1.087 43 M CB -0.222 32.222 32.600 -0.260 0.000 1.406 43 M HN 0.044 8.144 8.290 0.002 0.191 0.459 44 I N 0.431 120.956 120.570 -0.075 0.000 2.113 44 I HA -0.587 3.546 4.170 -0.060 0.000 0.238 44 I C 1.926 178.008 176.117 -0.058 0.000 1.070 44 I CA 4.298 65.564 61.300 -0.056 0.000 1.332 44 I CB -0.429 37.553 38.000 -0.030 0.000 1.044 44 I HN 0.021 8.008 8.210 -0.053 0.192 0.402 45 K N -0.974 119.397 120.400 -0.048 0.000 2.147 45 K HA -0.288 4.017 4.320 -0.025 0.000 0.205 45 K C 2.166 178.742 176.600 -0.040 0.000 1.049 45 K CA 3.031 59.297 56.287 -0.035 0.000 0.936 45 K CB -0.251 32.233 32.500 -0.026 0.000 0.722 45 K HN -0.669 7.554 8.250 -0.044 0.000 0.446 46 R N -3.058 117.399 120.500 -0.071 0.000 2.123 46 R HA 0.000 4.338 4.340 -0.003 0.000 0.209 46 R C 1.661 177.937 176.300 -0.039 0.000 1.078 46 R CA 2.162 58.233 56.100 -0.048 0.000 1.028 46 R CB 0.854 31.041 30.300 -0.189 0.000 0.939 46 R HN 0.137 8.345 8.270 -0.095 0.005 0.463 47 S N -2.242 113.342 115.700 -0.193 0.000 2.497 47 S HA 0.054 3.729 4.470 -1.326 0.000 0.221 47 S C 1.183 175.625 174.600 -0.264 0.000 1.037 47 S CA 0.495 58.356 58.200 -0.565 0.000 0.920 47 S CB 3.129 66.034 63.200 -0.492 0.000 0.800 47 S HN -0.221 7.871 8.310 -0.167 0.118 0.505 48 G N 3.223 111.953 108.800 -0.117 0.000 2.283 48 G HA2 -0.342 3.661 3.960 -0.038 0.000 0.280 48 G HA3 -0.342 3.609 3.960 -0.015 0.000 0.280 48 G C -0.670 174.213 174.900 -0.029 0.000 1.029 48 G CA 1.094 46.167 45.100 -0.044 0.000 0.840 48 G HN 0.161 8.277 8.290 -0.112 0.107 0.505 49 R N -2.047 118.424 120.500 -0.049 0.000 3.350 49 R HA 0.144 4.475 4.340 -0.016 0.000 0.148 49 R C 0.532 176.814 176.300 -0.031 0.000 0.732 49 R CA -0.019 56.065 56.100 -0.027 0.000 1.152 49 R CB 1.993 32.289 30.300 -0.007 0.000 1.613 49 R HN -0.293 7.904 8.270 -0.086 0.021 0.529 50 T N -3.935 110.589 114.554 -0.049 0.000 7.578 50 T HA -0.435 3.884 4.350 -0.053 0.000 0.299 50 T C -0.875 173.824 174.700 -0.003 0.000 2.097 50 T CA 1.753 63.833 62.100 -0.032 0.000 3.248 50 T CB -1.494 67.362 68.868 -0.020 0.000 2.014 50 T HN -0.016 8.177 8.240 -0.079 0.000 1.198 51 T N -2.374 112.179 114.554 -0.002 0.000 2.770 51 T HA 0.176 4.542 4.350 0.027 0.000 0.281 51 T C -0.734 173.990 174.700 0.039 0.000 0.981 51 T CA -1.130 60.979 62.100 0.016 0.000 0.955 51 T CB 1.821 70.688 68.868 -0.002 0.000 1.060 51 T HN -0.401 7.739 8.240 -0.014 0.092 0.531 52 V N -7.399 112.554 119.914 0.065 0.000 3.159 52 V HA 0.354 4.534 4.120 0.099 0.000 0.308 52 V C -2.302 173.858 176.094 0.110 0.000 1.190 52 V CA -4.546 57.815 62.300 0.101 0.000 1.037 52 V CB 1.078 32.983 31.823 0.137 0.000 1.060 52 V HN -0.138 8.088 8.190 0.060 0.000 0.437 53 P HA 0.314 5.070 4.420 0.160 -0.239 0.272 53 P C -0.906 176.466 177.300 0.120 0.000 1.240 53 P CA -0.805 62.377 63.100 0.137 0.000 0.791 53 P CB 1.146 32.920 31.700 0.124 0.000 0.978 54 Q N -1.100 118.806 119.800 0.176 0.000 2.464 54 Q HA 0.473 5.049 4.340 0.058 -0.201 0.256 54 Q C -0.572 175.553 176.000 0.209 0.000 1.020 54 Q CA -1.505 54.372 55.803 0.124 0.000 0.716 54 Q CB 1.542 30.317 28.738 0.062 0.000 1.230 54 Q HN -0.260 8.166 8.270 0.261 0.000 0.494 55 I N 3.803 124.406 120.570 0.056 0.000 2.472 55 I HA 0.456 4.981 4.170 0.266 -0.196 0.290 55 I C -0.795 175.293 176.117 -0.048 0.000 1.016 55 I CA -0.288 61.075 61.300 0.106 0.000 1.348 55 I CB 0.811 38.837 38.000 0.044 0.000 1.417 55 I HN 0.754 8.946 8.210 -0.029 0.000 0.521 56 F N 4.440 124.504 119.950 0.189 0.000 2.540 56 F HA 0.574 5.420 4.527 0.179 -0.211 0.317 56 F C -0.865 175.009 175.800 0.124 0.000 1.104 56 F CA -1.462 56.642 58.000 0.174 0.000 0.913 56 F CB 4.388 43.505 39.000 0.196 0.000 1.170 56 F HN 0.350 8.943 8.300 0.488 0.000 0.450 57 I N 2.310 123.029 120.570 0.248 0.000 2.439 57 I HA 0.494 4.938 4.170 0.179 -0.167 0.283 57 I C -0.217 175.989 176.117 0.150 0.000 1.023 57 I CA -0.682 60.720 61.300 0.169 0.000 1.100 57 I CB 2.125 40.190 38.000 0.108 0.000 1.238 57 I HN 0.710 8.940 8.210 0.210 0.106 0.445 58 D N 9.726 130.208 120.400 0.137 0.000 2.686 58 D HA -0.458 4.241 4.640 0.098 0.000 0.235 58 D C -0.132 176.244 176.300 0.125 0.000 1.160 58 D CA 1.529 55.594 54.000 0.109 0.000 0.645 58 D CB -2.414 38.433 40.800 0.078 0.000 1.039 58 D HN 1.138 9.485 8.370 0.139 0.107 0.423 59 A N -8.262 114.664 122.820 0.177 0.000 3.661 59 A HA -0.570 3.901 4.320 0.251 0.000 0.269 59 A C -1.160 176.606 177.584 0.303 0.000 1.056 59 A CA 1.399 53.569 52.037 0.222 0.000 1.159 59 A CB -1.052 18.026 19.000 0.128 0.000 1.105 59 A HN 0.371 8.635 8.150 0.196 0.003 0.907 60 Q N -0.068 119.866 119.800 0.225 0.000 2.300 60 Q HA -0.172 4.257 4.340 0.149 0.000 0.262 60 Q C -0.576 175.511 176.000 0.146 0.000 1.109 60 Q CA -0.939 54.957 55.803 0.156 0.000 0.905 60 Q CB 0.316 29.102 28.738 0.081 0.000 1.280 60 Q HN -0.467 7.703 8.270 0.186 0.212 0.426 61 H N 9.377 128.447 119.070 0.000 0.000 3.086 61 H HA -0.170 4.014 4.556 -0.805 -0.111 0.265 61 H C -0.774 174.380 175.328 -0.289 0.000 1.092 61 H CA 0.269 56.091 56.048 -0.376 0.000 1.487 61 H CB -0.106 29.444 29.762 -0.353 0.000 1.514 61 H HN 0.521 8.935 8.280 0.222 0.000 0.497 62 I N 6.816 127.082 120.570 -0.507 0.000 2.141 62 I HA -0.122 3.868 4.170 -0.300 0.000 0.236 62 I C 0.236 175.982 176.117 -0.618 0.000 1.071 62 I CA 0.125 61.181 61.300 -0.406 0.000 1.345 62 I CB 0.333 38.209 38.000 -0.206 0.000 1.066 62 I HN 0.234 8.219 8.210 -0.374 0.000 0.406 63 G N -4.828 103.571 108.800 -0.668 0.000 2.292 63 G HA2 -0.073 3.572 3.960 -0.524 0.000 0.194 63 G HA3 -0.073 3.973 3.960 -0.342 -0.292 0.194 63 G C -2.228 172.572 174.900 -0.167 0.000 1.329 63 G CA -0.687 44.151 45.100 -0.437 0.000 1.100 63 G HN -0.816 7.169 8.290 -0.510 0.000 0.470 64 G N -1.834 106.908 108.800 -0.095 0.000 2.702 64 G HA2 0.396 4.536 3.960 0.031 0.000 0.254 64 G HA3 0.396 4.345 3.960 -0.019 0.000 0.254 64 G C -0.783 174.146 174.900 0.048 0.000 1.380 64 G CA -1.499 43.598 45.100 -0.006 0.000 1.042 64 G HN -0.029 8.594 8.290 -0.124 -0.407 0.557 65 Y N -0.171 120.139 120.300 0.018 0.000 2.145 65 Y HA -0.437 4.127 4.550 0.024 0.000 0.286 65 Y C 1.075 177.032 175.900 0.095 0.000 1.145 65 Y CA 3.711 61.846 58.100 0.059 0.000 1.148 65 Y CB 0.259 38.798 38.460 0.132 0.000 0.981 65 Y HN 0.271 8.691 8.280 0.232 0.000 0.507 66 D N -2.962 117.374 120.400 -0.106 0.000 2.219 66 D HA -0.219 4.250 4.640 -0.284 0.000 0.205 66 D C 1.563 177.769 176.300 -0.156 0.000 0.970 66 D CA 3.694 57.595 54.000 -0.166 0.000 0.851 66 D CB -1.032 39.749 40.800 -0.032 0.000 0.943 66 D HN 0.373 8.765 8.370 0.037 0.000 0.488 67 D N 0.536 120.857 120.400 -0.132 0.000 2.077 67 D HA -0.230 4.335 4.640 -0.126 0.000 0.196 67 D C 2.025 178.256 176.300 -0.115 0.000 0.986 67 D CA 3.046 56.969 54.000 -0.129 0.000 0.829 67 D CB -0.336 40.375 40.800 -0.149 0.000 0.983 67 D HN -0.175 8.109 8.370 -0.111 0.019 0.453 68 L N 0.433 121.599 121.223 -0.094 0.000 2.017 68 L HA -0.348 3.968 4.340 -0.040 0.000 0.208 68 L C 1.415 178.274 176.870 -0.018 0.000 1.073 68 L CA 3.368 58.183 54.840 -0.042 0.000 0.745 68 L CB -0.525 41.542 42.059 0.013 0.000 0.894 68 L HN -0.239 7.937 8.230 -0.090 0.000 0.432 69 Y N -0.478 119.625 120.300 -0.327 0.000 2.165 69 Y HA -0.401 4.026 4.550 -0.205 0.000 0.286 69 Y C 1.302 177.071 175.900 -0.218 0.000 1.155 69 Y CA 1.976 59.860 58.100 -0.361 0.000 1.164 69 Y CB -0.664 37.263 38.460 -0.888 0.000 0.978 69 Y HN 0.642 8.674 8.280 -0.229 0.111 0.513 70 A N -1.494 121.229 122.820 -0.161 0.000 1.969 70 A HA -0.302 3.857 4.320 -0.268 0.000 0.218 70 A C 1.658 179.171 177.584 -0.118 0.000 1.169 70 A CA 2.461 54.386 52.037 -0.187 0.000 0.635 70 A CB -0.906 17.999 19.000 -0.160 0.000 0.810 70 A HN -0.532 7.451 8.150 -0.139 0.084 0.445 71 L N -1.568 119.608 121.223 -0.079 0.000 1.989 71 L HA -0.359 3.948 4.340 -0.055 0.000 0.211 71 L C 1.581 178.433 176.870 -0.031 0.000 1.071 71 L CA 2.798 57.608 54.840 -0.050 0.000 0.749 71 L CB -0.329 41.708 42.059 -0.037 0.000 0.890 71 L HN -0.185 7.914 8.230 -0.077 0.084 0.431 72 D N -1.709 118.687 120.400 -0.007 0.000 2.219 72 D HA -0.274 4.379 4.640 0.020 0.000 0.205 72 D C 2.203 178.493 176.300 -0.018 0.000 0.970 72 D CA 2.781 56.792 54.000 0.018 0.000 0.851 72 D CB -0.212 40.637 40.800 0.082 0.000 0.943 72 D HN -0.007 8.366 8.370 0.004 0.000 0.488 73 A N -0.642 122.129 122.820 -0.083 0.000 2.209 73 A HA -0.050 4.204 4.320 -0.110 0.000 0.212 73 A C 0.927 178.457 177.584 -0.090 0.000 1.158 73 A CA 1.899 53.858 52.037 -0.130 0.000 0.742 73 A CB -0.356 18.494 19.000 -0.250 0.000 0.790 73 A HN -0.217 7.749 8.150 -0.100 0.124 0.472 74 R N -1.565 118.896 120.500 -0.065 0.000 2.362 74 R HA 0.078 4.388 4.340 -0.050 0.000 0.227 74 R C 0.241 176.525 176.300 -0.028 0.000 0.905 74 R CA -0.837 55.235 56.100 -0.047 0.000 1.067 74 R CB 0.446 30.718 30.300 -0.048 0.000 1.078 74 R HN -0.366 7.678 8.270 -0.060 0.190 0.516 75 G N -1.153 107.636 108.800 -0.019 0.000 2.153 75 G HA2 -0.297 3.665 3.960 0.004 0.000 0.252 75 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.252 75 G C 0.172 175.072 174.900 0.000 0.000 0.994 75 G CA 0.224 45.322 45.100 -0.004 0.000 0.698 75 G HN -0.156 7.930 8.290 -0.022 0.190 0.521 76 G N -1.980 106.817 108.800 -0.004 0.000 3.042 76 G HA2 0.005 3.966 3.960 0.001 0.000 0.212 76 G HA3 0.005 3.960 3.960 -0.009 0.000 0.212 76 G C -0.524 174.383 174.900 0.011 0.000 1.166 76 G CA -0.528 44.572 45.100 -0.001 0.000 0.767 76 G HN -0.043 8.214 8.290 -0.011 0.027 0.546 77 L N -1.190 120.045 121.223 0.020 0.000 2.200 77 L HA 0.044 4.405 4.340 0.035 0.000 0.200 77 L C 0.631 177.527 176.870 0.043 0.000 1.072 77 L CA 1.837 56.699 54.840 0.036 0.000 0.787 77 L CB 0.829 42.916 42.059 0.048 0.000 0.957 77 L HN -0.372 7.806 8.230 0.019 0.063 0.459 78 D N -0.367 120.056 120.400 0.039 0.000 2.133 78 D HA -0.262 4.405 4.640 0.047 0.000 0.192 78 D C -1.051 175.270 176.300 0.034 0.000 1.001 78 D CA 4.976 58.999 54.000 0.038 0.000 0.844 78 D CB -2.544 38.276 40.800 0.033 0.000 0.944 78 D HN 0.490 8.881 8.370 0.035 0.000 0.447 79 P HA -0.094 4.340 4.420 0.024 0.000 0.234 79 P C -0.762 176.556 177.300 0.030 0.000 1.167 79 P CA 1.485 64.600 63.100 0.025 0.000 0.763 79 P CB -0.283 31.428 31.700 0.018 0.000 0.835 80 L N -3.428 117.818 121.223 0.037 0.000 2.356 80 L HA 0.032 4.397 4.340 0.042 0.000 0.193 80 L C 1.560 178.463 176.870 0.054 0.000 1.087 80 L CA 1.227 56.094 54.840 0.045 0.000 0.817 80 L CB 0.538 42.625 42.059 0.048 0.000 1.035 80 L HN -0.284 7.776 8.230 0.038 0.193 0.482 81 L N -2.758 118.502 121.223 0.062 0.000 2.645 81 L HA 0.033 4.420 4.340 0.080 0.000 0.234 81 L C -0.830 176.077 176.870 0.062 0.000 1.165 81 L CA -0.363 54.522 54.840 0.075 0.000 0.944 81 L CB -0.576 41.541 42.059 0.098 0.000 1.149 81 L HN 0.083 8.348 8.230 0.059 0.000 0.446 82 K N 0.000 120.429 120.400 0.048 0.000 2.780 82 K HA 0.000 4.343 4.320 0.039 0.000 0.191 82 K CA 0.000 56.310 56.287 0.038 0.000 0.838 82 K CB 0.000 32.518 32.500 0.031 0.000 1.064 82 K HN 0.000 8.172 8.250 0.046 0.105 0.543