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 1jw9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIKVLFFAQV RELVGTDATE VAADFPTVEA LRQHMAAQSD RWALALEDGK DATA SEQUENCE LLAAVNQTLV SFDHPLTDGD EVAFFPPVTG G 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 1.985 122.593 120.570 0.064 0.000 2.331 2 I HA 0.344 4.515 4.170 0.001 0.000 0.292 2 I C 0.109 176.241 176.117 0.024 0.000 0.998 2 I CA -0.474 60.856 61.300 0.049 0.000 1.267 2 I CB 1.428 39.476 38.000 0.080 0.000 1.386 2 I HN 0.564 8.774 8.210 -0.000 0.000 0.476 3 K N 6.036 126.433 120.400 -0.004 0.000 2.258 3 K HA 0.481 4.801 4.320 0.001 0.000 0.284 3 K C -1.226 175.323 176.600 -0.085 0.000 1.051 3 K CA -0.250 56.021 56.287 -0.026 0.000 0.923 3 K CB 0.908 33.395 32.500 -0.021 0.000 1.046 3 K HN 0.386 8.636 8.250 -0.000 0.000 0.474 4 V N 6.404 126.245 119.914 -0.123 0.000 2.444 4 V HA 0.418 4.538 4.120 0.001 0.000 0.294 4 V C -0.440 175.391 176.094 -0.439 0.000 1.022 4 V CA -0.876 61.256 62.300 -0.279 0.000 0.850 4 V CB 1.090 32.768 31.823 -0.240 0.000 0.992 4 V HN 0.683 8.873 8.190 -0.000 0.000 0.426 5 L N 4.673 125.615 121.223 -0.469 0.000 2.331 5 L HA 0.697 5.038 4.340 0.001 0.000 0.275 5 L C -1.052 175.452 176.870 -0.609 0.000 1.022 5 L CA -0.374 54.187 54.840 -0.466 0.000 0.812 5 L CB 1.836 43.758 42.059 -0.229 0.000 1.257 5 L HN 0.466 8.696 8.230 -0.000 0.000 0.435 6 F N 1.170 120.976 119.950 -0.240 0.000 2.520 6 F HA 0.611 5.138 4.527 0.001 0.000 0.322 6 F C -0.364 175.207 175.800 -0.382 0.000 1.103 6 F CA -0.486 57.459 58.000 -0.093 0.000 0.926 6 F CB 1.699 40.682 39.000 -0.028 0.000 1.154 6 F HN 0.118 8.418 8.300 -0.000 0.000 0.453 7 F N 0.686 120.820 119.950 0.307 0.000 2.611 7 F HA 0.734 5.262 4.527 0.001 0.000 0.324 7 F C 0.692 176.599 175.800 0.179 0.000 1.061 7 F CA -0.405 57.707 58.000 0.185 0.000 0.954 7 F CB 1.499 40.559 39.000 0.100 0.000 1.301 7 F HN 0.781 9.081 8.300 -0.000 0.000 0.482 8 A N 0.817 123.823 122.820 0.309 0.000 5.483 8 A HA -0.371 3.950 4.320 0.001 0.000 0.309 8 A C 1.642 179.300 177.584 0.123 0.000 1.898 8 A CA 1.524 53.678 52.037 0.195 0.000 0.716 8 A CB -1.684 17.444 19.000 0.213 0.000 1.309 8 A HN 0.878 9.028 8.150 -0.000 0.000 0.380 9 Q N -1.119 118.742 119.800 0.102 0.000 2.170 9 Q HA -0.084 4.256 4.340 0.001 0.000 0.203 9 Q C 2.063 178.069 176.000 0.010 0.000 0.976 9 Q CA 2.378 58.206 55.803 0.041 0.000 0.858 9 Q CB -0.329 28.431 28.738 0.037 0.000 0.907 9 Q HN 0.748 9.018 8.270 -0.000 0.000 0.433 10 V N 1.091 121.047 119.914 0.070 0.000 2.252 10 V HA -0.337 3.783 4.120 0.001 0.000 0.249 10 V C 2.531 178.564 176.094 -0.102 0.000 1.056 10 V CA 2.432 64.747 62.300 0.026 0.000 1.022 10 V CB -0.815 31.139 31.823 0.217 0.000 0.641 10 V HN 0.439 8.629 8.190 -0.000 0.000 0.445 11 R N -0.126 120.373 120.500 -0.002 0.000 2.091 11 R HA -0.185 4.155 4.340 0.001 0.000 0.238 11 R C 2.285 178.495 176.300 -0.151 0.000 1.136 11 R CA 1.759 57.810 56.100 -0.082 0.000 0.959 11 R CB -0.199 30.106 30.300 0.007 0.000 0.856 11 R HN 0.512 8.782 8.270 -0.000 0.000 0.437 12 E N 0.693 120.837 120.200 -0.092 0.000 2.150 12 E HA -0.153 4.198 4.350 0.001 0.000 0.193 12 E C 2.095 178.598 176.600 -0.162 0.000 0.985 12 E CA 0.871 57.211 56.400 -0.099 0.000 0.814 12 E CB -0.115 29.554 29.700 -0.052 0.000 0.752 12 E HN 0.440 8.800 8.360 -0.000 0.000 0.466 13 L N 0.527 121.626 121.223 -0.207 0.000 2.131 13 L HA -0.075 4.266 4.340 0.001 0.000 0.206 13 L C 2.398 179.004 176.870 -0.440 0.000 1.087 13 L CA 0.827 55.505 54.840 -0.270 0.000 0.767 13 L CB -0.217 41.691 42.059 -0.252 0.000 0.917 13 L HN 0.054 8.284 8.230 -0.000 0.000 0.441 14 V N -3.936 115.602 119.914 -0.626 0.000 3.506 14 V HA 0.408 4.529 4.120 0.001 0.000 0.263 14 V C 1.392 177.109 176.094 -0.627 0.000 1.203 14 V CA 0.616 62.316 62.300 -1.000 0.000 1.133 14 V CB -0.037 30.694 31.823 -1.821 0.000 0.802 14 V HN 0.493 8.683 8.190 -0.000 0.000 0.459 15 G N -0.209 108.354 108.800 -0.396 0.000 2.157 15 G HA2 -0.218 3.742 3.960 0.001 0.000 0.248 15 G HA3 -0.218 3.742 3.960 0.001 0.000 0.248 15 G C 0.245 175.053 174.900 -0.152 0.000 0.979 15 G CA 0.562 45.531 45.100 -0.219 0.000 0.650 15 G HN 1.173 9.463 8.290 -0.000 0.000 0.529 16 T N -0.526 113.909 114.554 -0.198 0.000 2.916 16 T HA 0.518 4.869 4.350 0.001 0.000 0.305 16 T C 0.722 175.442 174.700 0.035 0.000 1.119 16 T CA 0.540 62.608 62.100 -0.053 0.000 1.008 16 T CB 1.400 70.289 68.868 0.035 0.000 1.129 16 T HN 0.162 8.402 8.240 -0.000 0.000 0.480 17 D N 2.156 122.606 120.400 0.084 0.000 2.333 17 D HA 0.420 5.061 4.640 0.001 0.000 0.208 17 D C 0.444 176.816 176.300 0.120 0.000 0.984 17 D CA 0.192 54.231 54.000 0.064 0.000 0.873 17 D CB 0.233 41.016 40.800 -0.029 0.000 0.935 17 D HN 0.709 9.079 8.370 -0.000 0.000 0.521 18 A N -1.105 121.841 122.820 0.211 0.000 2.582 18 A HA 0.601 4.922 4.320 0.001 0.000 0.297 18 A C -1.205 176.501 177.584 0.204 0.000 1.059 18 A CA -0.544 51.573 52.037 0.133 0.000 0.705 18 A CB 1.639 20.652 19.000 0.021 0.000 1.279 18 A HN 0.010 8.160 8.150 -0.000 0.000 0.404 19 T N 0.893 115.554 114.554 0.177 0.000 3.041 19 T HA 0.490 4.841 4.350 0.001 0.000 0.321 19 T C -1.639 173.123 174.700 0.103 0.000 1.184 19 T CA -0.407 61.797 62.100 0.174 0.000 1.050 19 T CB 1.227 70.266 68.868 0.284 0.000 1.159 19 T HN 0.590 8.830 8.240 -0.000 0.000 0.469 20 E N 2.687 122.938 120.200 0.084 0.000 2.229 20 E HA 0.464 4.815 4.350 0.001 0.000 0.283 20 E C 0.197 176.852 176.600 0.090 0.000 1.030 20 E CA -0.405 56.035 56.400 0.067 0.000 0.836 20 E CB 1.663 31.395 29.700 0.053 0.000 1.068 20 E HN 0.576 8.936 8.360 -0.000 0.000 0.401 21 V N -0.950 119.026 119.914 0.103 0.000 2.919 21 V HA 0.804 4.925 4.120 0.001 0.000 0.316 21 V C 0.306 176.494 176.094 0.157 0.000 1.077 21 V CA -1.226 61.169 62.300 0.157 0.000 0.977 21 V CB 1.526 33.477 31.823 0.212 0.000 1.039 21 V HN 0.697 8.887 8.190 -0.000 0.000 0.441 22 A N 1.806 124.714 122.820 0.148 0.000 2.448 22 A HA 0.633 4.954 4.320 0.001 0.000 0.239 22 A C 0.963 178.604 177.584 0.096 0.000 1.080 22 A CA 0.157 52.235 52.037 0.068 0.000 0.779 22 A CB 0.124 19.114 19.000 -0.017 0.000 1.026 22 A HN 2.268 10.418 8.150 -0.000 0.000 0.499 23 A N 1.166 124.003 122.820 0.029 0.000 3.135 23 A HA 0.406 4.727 4.320 0.001 0.000 0.253 23 A C -0.216 177.325 177.584 -0.072 0.000 1.638 23 A CA -0.214 51.848 52.037 0.042 0.000 1.295 23 A CB -0.516 18.502 19.000 0.030 0.000 1.106 23 A HN 0.592 8.742 8.150 -0.000 0.000 0.648 24 D N -0.186 120.041 120.400 -0.289 0.000 2.501 24 D HA 0.205 4.846 4.640 0.001 0.000 0.226 24 D C -0.804 175.073 176.300 -0.706 0.000 1.198 24 D CA 0.279 53.971 54.000 -0.512 0.000 0.830 24 D CB 0.062 40.462 40.800 -0.667 0.000 1.014 24 D HN 0.481 8.851 8.370 -0.000 0.000 0.496 25 F N 1.250 121.182 119.950 -0.030 0.000 2.375 25 F HA 0.290 4.818 4.527 0.001 0.000 0.361 25 F C -1.311 174.492 175.800 0.004 0.000 1.117 25 F CA -2.024 55.968 58.000 -0.013 0.000 1.037 25 F CB 1.948 40.952 39.000 0.005 0.000 1.192 25 F HN -0.247 8.053 8.300 -0.000 0.000 0.452 26 P HA -0.049 4.371 4.420 -0.000 0.000 0.216 26 P C 0.343 177.705 177.300 0.104 0.000 1.153 26 P CA 1.252 64.402 63.100 0.083 0.000 0.848 26 P CB 0.098 31.831 31.700 0.055 0.000 0.787 27 T N -5.244 109.394 114.554 0.140 0.000 2.838 27 T HA 0.397 4.748 4.350 0.001 0.000 0.292 27 T C 1.066 175.861 174.700 0.157 0.000 1.113 27 T CA -0.731 61.452 62.100 0.138 0.000 1.008 27 T CB 1.308 70.252 68.868 0.126 0.000 1.259 27 T HN -0.267 7.973 8.240 -0.000 0.000 0.520 28 V N 0.720 120.737 119.914 0.172 0.000 2.343 28 V HA -0.114 4.007 4.120 0.001 0.000 0.247 28 V C 2.830 178.980 176.094 0.093 0.000 1.051 28 V CA 2.520 64.917 62.300 0.163 0.000 1.036 28 V CB -1.054 30.913 31.823 0.241 0.000 0.654 28 V HN 1.050 9.240 8.190 -0.000 0.000 0.451 29 E N 1.046 121.307 120.200 0.102 0.000 2.130 29 E HA -0.228 4.123 4.350 0.001 0.000 0.196 29 E C 2.068 178.683 176.600 0.025 0.000 0.998 29 E CA 1.873 58.286 56.400 0.021 0.000 0.806 29 E CB -0.467 29.298 29.700 0.109 0.000 0.738 29 E HN 0.538 8.898 8.360 -0.000 0.000 0.459 30 A N 0.240 123.121 122.820 0.102 0.000 1.898 30 A HA -0.074 4.247 4.320 0.001 0.000 0.216 30 A C 2.170 179.841 177.584 0.146 0.000 1.181 30 A CA 1.356 53.496 52.037 0.171 0.000 0.620 30 A CB -0.748 18.407 19.000 0.259 0.000 0.819 30 A HN 0.390 8.540 8.150 -0.000 0.000 0.442 31 L N 0.058 121.271 121.223 -0.015 0.000 2.017 31 L HA -0.126 4.215 4.340 0.001 0.000 0.208 31 L C 2.424 179.163 176.870 -0.220 0.000 1.073 31 L CA 2.486 57.066 54.840 -0.433 0.000 0.745 31 L CB -0.702 41.172 42.059 -0.310 0.000 0.894 31 L HN 0.462 8.692 8.230 -0.000 0.000 0.432 32 R N -1.075 119.337 120.500 -0.146 0.000 2.083 32 R HA -0.175 4.166 4.340 0.001 0.000 0.237 32 R C 2.265 178.439 176.300 -0.209 0.000 1.137 32 R CA 1.788 57.703 56.100 -0.309 0.000 0.951 32 R CB -0.272 29.719 30.300 -0.514 0.000 0.851 32 R HN 0.538 8.808 8.270 -0.000 0.000 0.434 33 Q N -0.580 119.150 119.800 -0.116 0.000 2.084 33 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 33 Q C 2.038 178.013 176.000 -0.043 0.000 0.978 33 Q CA 1.867 57.635 55.803 -0.058 0.000 0.844 33 Q CB -0.444 28.296 28.738 0.003 0.000 0.898 33 Q HN 0.559 8.829 8.270 -0.000 0.000 0.426 34 H N 0.402 119.432 119.070 -0.068 0.000 2.319 34 H HA -0.047 4.509 4.556 0.001 0.000 0.299 34 H C 2.019 177.244 175.328 -0.173 0.000 1.092 34 H CA 1.979 57.997 56.048 -0.051 0.000 1.302 34 H CB -0.053 29.763 29.762 0.090 0.000 1.373 34 H HN 0.097 8.377 8.280 -0.000 0.000 0.497 35 M N -0.650 118.760 119.600 -0.317 0.000 2.175 35 M HA -0.052 4.429 4.480 0.001 0.000 0.264 35 M C 2.548 178.600 176.300 -0.413 0.000 1.063 35 M CA 1.198 56.190 55.300 -0.512 0.000 1.119 35 M CB -0.057 32.347 32.600 -0.325 0.000 1.377 35 M HN 0.464 8.754 8.290 -0.000 0.000 0.415 36 A N 0.192 122.900 122.820 -0.187 0.000 2.070 36 A HA 0.036 4.356 4.320 0.001 0.000 0.220 36 A C 2.098 179.639 177.584 -0.072 0.000 1.159 36 A CA 1.680 53.682 52.037 -0.057 0.000 0.656 36 A CB -0.620 18.338 19.000 -0.070 0.000 0.800 36 A HN 0.500 8.650 8.150 -0.000 0.000 0.453 37 A N -1.080 121.639 122.820 -0.168 0.000 2.275 37 A HA 0.159 4.480 4.320 0.001 0.000 0.212 37 A C 1.756 179.234 177.584 -0.177 0.000 1.201 37 A CA 0.510 52.465 52.037 -0.137 0.000 0.843 37 A CB -0.266 18.655 19.000 -0.131 0.000 0.873 37 A HN 0.622 8.772 8.150 -0.000 0.000 0.492 38 Q N 0.241 119.871 119.800 -0.283 0.000 2.167 38 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 38 Q C 0.543 176.494 176.000 -0.082 0.000 0.970 38 Q CA 1.171 56.795 55.803 -0.299 0.000 0.855 38 Q CB -0.028 28.314 28.738 -0.660 0.000 0.911 38 Q HN 0.740 9.010 8.270 -0.000 0.000 0.438 39 S N -1.808 113.920 115.700 0.046 0.000 2.587 39 S HA 0.150 4.621 4.470 0.001 0.000 0.269 39 S C -0.567 174.093 174.600 0.100 0.000 1.154 39 S CA -0.850 57.411 58.200 0.101 0.000 0.824 39 S CB 1.013 64.323 63.200 0.183 0.000 1.118 39 S HN -0.107 8.203 8.310 -0.000 0.000 0.462 40 D N 0.812 121.243 120.400 0.052 0.000 2.149 40 D HA -0.076 4.564 4.640 0.001 0.000 0.198 40 D C 1.829 178.145 176.300 0.026 0.000 0.990 40 D CA 1.468 55.485 54.000 0.029 0.000 0.839 40 D CB -0.219 40.587 40.800 0.010 0.000 0.948 40 D HN 0.507 8.877 8.370 -0.000 0.000 0.460 41 R N -0.243 120.269 120.500 0.021 0.000 2.073 41 R HA -0.106 4.235 4.340 0.001 0.000 0.234 41 R C 2.046 178.301 176.300 -0.075 0.000 1.134 41 R CA 1.273 57.342 56.100 -0.051 0.000 0.952 41 R CB -0.997 29.246 30.300 -0.095 0.000 0.850 41 R HN 0.257 8.527 8.270 -0.000 0.000 0.433 42 W N 0.182 121.419 121.300 -0.105 0.000 2.363 42 W HA -0.039 4.622 4.660 0.001 0.000 0.296 42 W C 2.288 178.733 176.519 -0.124 0.000 1.212 42 W CA 1.675 58.940 57.345 -0.132 0.000 1.260 42 W CB -0.392 28.983 29.460 -0.142 0.000 1.131 42 W HN 0.277 8.457 8.180 -0.000 0.000 0.530 43 A N -0.550 122.347 122.820 0.128 0.000 1.969 43 A HA -0.146 4.175 4.320 0.001 0.000 0.218 43 A C 1.845 179.434 177.584 0.008 0.000 1.169 43 A CA 1.425 53.488 52.037 0.045 0.000 0.635 43 A CB -0.821 18.192 19.000 0.023 0.000 0.810 43 A HN 0.276 8.426 8.150 -0.000 0.000 0.445 44 L N -0.313 120.905 121.223 -0.009 0.000 2.056 44 L HA 0.016 4.357 4.340 0.001 0.000 0.207 44 L C 2.650 179.493 176.870 -0.045 0.000 1.078 44 L CA 2.064 56.887 54.840 -0.029 0.000 0.749 44 L CB -0.714 41.321 42.059 -0.040 0.000 0.901 44 L HN 0.311 8.541 8.230 -0.000 0.000 0.433 45 A N -0.778 121.993 122.820 -0.082 0.000 1.933 45 A HA -0.086 4.235 4.320 0.001 0.000 0.218 45 A C 1.925 179.472 177.584 -0.062 0.000 1.175 45 A CA 1.772 53.746 52.037 -0.106 0.000 0.628 45 A CB -0.641 18.213 19.000 -0.244 0.000 0.814 45 A HN 0.455 8.605 8.150 -0.000 0.000 0.444 46 L N -0.404 120.786 121.223 -0.055 0.000 2.965 46 L HA 0.209 4.550 4.340 0.001 0.000 0.254 46 L C 0.337 177.160 176.870 -0.080 0.000 1.220 46 L CA -0.350 54.427 54.840 -0.105 0.000 1.023 46 L CB 0.015 41.979 42.059 -0.158 0.000 1.355 46 L HN 0.383 8.613 8.230 -0.000 0.000 0.545 47 E N 1.770 121.954 120.200 -0.027 0.000 2.480 47 E HA -0.105 4.246 4.350 0.001 0.000 0.258 47 E C -0.030 176.596 176.600 0.043 0.000 0.984 47 E CA -0.175 56.226 56.400 0.001 0.000 0.930 47 E CB 0.515 30.218 29.700 0.006 0.000 0.936 47 E HN 0.050 8.410 8.360 -0.000 0.000 0.466 48 D N 3.273 123.710 120.400 0.062 0.000 2.493 48 D HA 0.043 4.684 4.640 0.001 0.000 0.240 48 D C 0.921 177.289 176.300 0.113 0.000 1.142 48 D CA 1.567 55.659 54.000 0.154 0.000 0.872 48 D CB 0.753 41.635 40.800 0.138 0.000 1.173 48 D HN 0.714 9.084 8.370 -0.000 0.000 0.467 49 G N 3.914 112.791 108.800 0.128 0.000 2.213 49 G HA2 -0.267 3.694 3.960 0.001 0.000 0.236 49 G HA3 -0.267 3.694 3.960 0.001 0.000 0.236 49 G C 0.842 175.764 174.900 0.035 0.000 0.991 49 G CA 0.312 45.443 45.100 0.050 0.000 0.629 49 G HN 0.553 8.843 8.290 -0.000 0.000 0.517 50 K N -0.586 119.847 120.400 0.056 0.000 2.676 50 K HA 0.557 4.878 4.320 0.001 0.000 0.205 50 K C -0.583 176.045 176.600 0.047 0.000 1.084 50 K CA -0.226 56.082 56.287 0.035 0.000 1.057 50 K CB 0.845 33.359 32.500 0.025 0.000 0.791 50 K HN 0.308 8.558 8.250 -0.000 0.000 0.484 51 L N 0.473 121.749 121.223 0.089 0.000 2.455 51 L HA 0.501 4.842 4.340 0.001 0.000 0.264 51 L C -1.843 175.095 176.870 0.114 0.000 0.968 51 L CA -0.659 54.261 54.840 0.134 0.000 0.827 51 L CB 1.549 43.751 42.059 0.238 0.000 1.317 51 L HN -0.052 8.178 8.230 -0.000 0.000 0.407 52 L N 3.983 125.140 121.223 -0.111 0.000 2.330 52 L HA 0.977 5.318 4.340 0.001 0.000 0.271 52 L C -0.401 176.409 176.870 -0.100 0.000 1.013 52 L CA -0.788 53.871 54.840 -0.302 0.000 0.816 52 L CB 1.937 43.474 42.059 -0.870 0.000 1.287 52 L HN 0.811 9.041 8.230 -0.000 0.000 0.435 53 A N 1.671 124.539 122.820 0.081 0.000 2.398 53 A HA 0.866 5.187 4.320 0.001 0.000 0.301 53 A C -0.975 176.667 177.584 0.097 0.000 1.041 53 A CA -0.461 51.675 52.037 0.165 0.000 0.711 53 A CB 1.707 20.936 19.000 0.382 0.000 1.240 53 A HN 0.719 8.869 8.150 -0.000 0.000 0.420 54 A N 1.622 124.512 122.820 0.116 0.000 2.330 54 A HA 0.711 5.032 4.320 0.001 0.000 0.327 54 A C -0.808 176.741 177.584 -0.059 0.000 1.155 54 A CA -0.475 51.598 52.037 0.060 0.000 0.803 54 A CB 1.123 20.205 19.000 0.137 0.000 1.208 54 A HN 1.204 9.354 8.150 -0.000 0.000 0.477 55 V N 3.552 123.406 119.914 -0.099 0.000 2.384 55 V HA 0.291 4.412 4.120 0.001 0.000 0.287 55 V C -0.123 175.932 176.094 -0.064 0.000 1.020 55 V CA -0.731 61.513 62.300 -0.094 0.000 0.850 55 V CB 0.984 32.748 31.823 -0.098 0.000 0.987 55 V HN 0.989 9.179 8.190 -0.000 0.000 0.436 56 N N 4.514 123.191 118.700 -0.038 0.000 2.727 56 N HA -0.233 4.508 4.740 0.001 0.000 0.249 56 N C 0.746 176.238 175.510 -0.030 0.000 1.048 56 N CA 1.304 54.340 53.050 -0.023 0.000 0.714 56 N CB -0.890 37.594 38.487 -0.005 0.000 0.959 56 N HN 0.990 9.370 8.380 -0.000 0.000 0.544 57 Q N -4.235 115.543 119.800 -0.037 0.000 2.385 57 Q HA -0.186 4.155 4.340 0.001 0.000 0.215 57 Q C -0.736 175.240 176.000 -0.040 0.000 0.671 57 Q CA 1.656 57.433 55.803 -0.043 0.000 1.335 57 Q CB -1.395 27.319 28.738 -0.041 0.000 1.425 57 Q HN 0.502 8.772 8.270 -0.000 0.000 0.781 58 T N 0.907 115.434 114.554 -0.046 0.000 2.797 58 T HA 0.575 4.926 4.350 0.001 0.000 0.279 58 T C 0.009 174.675 174.700 -0.056 0.000 0.991 58 T CA -0.611 61.458 62.100 -0.051 0.000 0.979 58 T CB 0.995 69.824 68.868 -0.065 0.000 0.943 58 T HN 0.116 8.356 8.240 -0.000 0.000 0.444 59 L N 4.271 125.483 121.223 -0.018 0.000 2.455 59 L HA 0.432 4.773 4.340 0.001 0.000 0.272 59 L C 0.357 177.187 176.870 -0.067 0.000 1.174 59 L CA -0.086 54.753 54.840 -0.000 0.000 0.869 59 L CB 0.306 42.384 42.059 0.031 0.000 1.130 59 L HN 0.449 8.679 8.230 -0.000 0.000 0.474 60 V N 0.032 119.895 119.914 -0.085 0.000 3.102 60 V HA 0.736 4.857 4.120 0.001 0.000 0.312 60 V C -0.002 176.066 176.094 -0.043 0.000 1.135 60 V CA -0.795 61.435 62.300 -0.117 0.000 1.022 60 V CB 1.802 33.420 31.823 -0.342 0.000 1.056 60 V HN 0.744 8.934 8.190 -0.000 0.000 0.436 61 S N 0.630 116.330 115.700 0.000 0.000 2.645 61 S HA 0.465 4.936 4.470 0.001 0.000 0.266 61 S C 0.534 175.231 174.600 0.162 0.000 1.258 61 S CA -0.311 57.874 58.200 -0.025 0.000 0.990 61 S CB 0.416 63.612 63.200 -0.006 0.000 0.967 61 S HN 0.674 8.984 8.310 -0.000 0.000 0.556 62 F N 0.014 120.014 119.950 0.084 0.000 2.604 62 F HA -0.021 4.507 4.527 0.001 0.000 0.298 62 F C 1.264 177.133 175.800 0.114 0.000 1.131 62 F CA 0.007 58.072 58.000 0.108 0.000 1.457 62 F CB -0.006 39.050 39.000 0.094 0.000 1.095 62 F HN 0.505 8.805 8.300 -0.000 0.000 0.574 63 D N -1.417 119.141 120.400 0.263 0.000 2.349 63 D HA -0.055 4.585 4.640 0.001 0.000 0.224 63 D C 0.435 176.839 176.300 0.174 0.000 1.029 63 D CA 0.429 54.537 54.000 0.180 0.000 0.879 63 D CB -0.681 40.190 40.800 0.120 0.000 0.906 63 D HN 0.236 8.606 8.370 -0.000 0.000 0.528 64 H N 1.553 120.692 119.070 0.114 0.000 2.928 64 H HA 0.087 4.644 4.556 0.001 0.000 0.338 64 H C -2.076 173.300 175.328 0.079 0.000 1.047 64 H CA -1.011 55.087 56.048 0.083 0.000 1.435 64 H CB 0.638 30.447 29.762 0.078 0.000 1.428 64 H HN -0.082 8.198 8.280 -0.000 0.000 0.590 65 P HA 0.087 4.507 4.420 -0.000 0.000 0.274 65 P C -0.697 176.629 177.300 0.043 0.000 1.231 65 P CA -0.075 62.987 63.100 -0.063 0.000 0.790 65 P CB 1.140 32.755 31.700 -0.142 0.000 0.951 66 L N 1.585 122.855 121.223 0.079 0.000 2.334 66 L HA 0.588 4.929 4.340 0.001 0.000 0.273 66 L C 0.337 177.247 176.870 0.068 0.000 1.013 66 L CA -0.330 54.570 54.840 0.099 0.000 0.816 66 L CB 2.047 44.181 42.059 0.125 0.000 1.278 66 L HN 0.342 8.572 8.230 -0.000 0.000 0.431 67 T N -0.698 113.894 114.554 0.062 0.000 2.909 67 T HA 0.184 4.535 4.350 0.001 0.000 0.299 67 T C -0.968 173.757 174.700 0.043 0.000 1.073 67 T CA -0.679 61.446 62.100 0.043 0.000 0.999 67 T CB 2.019 70.906 68.868 0.032 0.000 1.098 67 T HN 0.428 8.668 8.240 -0.000 0.000 0.477 68 D N 0.493 120.913 120.400 0.033 0.000 2.525 68 D HA 0.329 4.970 4.640 0.001 0.000 0.235 68 D C 1.435 177.750 176.300 0.027 0.000 1.137 68 D CA 2.174 56.192 54.000 0.030 0.000 0.868 68 D CB 0.296 41.107 40.800 0.018 0.000 1.180 68 D HN 0.913 9.283 8.370 -0.000 0.000 0.465 69 G N 3.425 112.241 108.800 0.027 0.000 2.254 69 G HA2 -0.236 3.725 3.960 0.001 0.000 0.225 69 G HA3 -0.236 3.725 3.960 0.001 0.000 0.225 69 G C 0.252 175.163 174.900 0.018 0.000 1.003 69 G CA 0.148 45.260 45.100 0.020 0.000 0.622 69 G HN 0.611 8.901 8.290 -0.000 0.000 0.507 70 D N 1.193 121.607 120.400 0.024 0.000 2.419 70 D HA 0.425 5.065 4.640 0.001 0.000 0.236 70 D C 0.486 176.785 176.300 -0.003 0.000 1.165 70 D CA 0.454 54.465 54.000 0.018 0.000 0.882 70 D CB 0.896 41.716 40.800 0.033 0.000 1.201 70 D HN 0.554 8.924 8.370 -0.000 0.000 0.443 71 E N 0.719 120.908 120.200 -0.018 0.000 2.151 71 E HA 0.428 4.778 4.350 0.001 0.000 0.275 71 E C -1.453 175.098 176.600 -0.083 0.000 0.936 71 E CA -0.740 55.635 56.400 -0.043 0.000 0.777 71 E CB 1.048 30.732 29.700 -0.026 0.000 1.108 71 E HN 0.051 8.411 8.360 -0.000 0.000 0.401 72 V N 3.052 122.875 119.914 -0.153 0.000 2.448 72 V HA 0.662 4.783 4.120 0.001 0.000 0.295 72 V C -0.319 175.571 176.094 -0.341 0.000 1.025 72 V CA -0.747 61.384 62.300 -0.282 0.000 0.859 72 V CB 1.362 32.933 31.823 -0.420 0.000 0.988 72 V HN 0.779 8.969 8.190 -0.000 0.000 0.431 73 A N 5.064 127.736 122.820 -0.248 0.000 2.318 73 A HA 0.872 5.193 4.320 0.001 0.000 0.317 73 A C -1.072 176.539 177.584 0.045 0.000 1.159 73 A CA -0.352 51.673 52.037 -0.020 0.000 0.799 73 A CB 0.601 19.739 19.000 0.230 0.000 1.194 73 A HN 0.685 8.835 8.150 -0.000 0.000 0.479 74 F N 2.459 122.575 119.950 0.276 0.000 2.444 74 F HA 0.695 5.223 4.527 0.001 0.000 0.342 74 F C -0.161 175.938 175.800 0.498 0.000 1.121 74 F CA -0.413 57.757 58.000 0.282 0.000 0.997 74 F CB 1.636 40.751 39.000 0.191 0.000 1.130 74 F HN 0.667 8.967 8.300 -0.000 0.000 0.454 75 F N 2.358 122.552 119.950 0.406 0.000 2.693 75 F HA 0.722 5.250 4.527 0.002 0.000 0.309 75 F C -3.408 172.522 175.800 0.217 0.000 1.129 75 F CA -3.050 55.131 58.000 0.301 0.000 0.948 75 F CB 0.904 40.065 39.000 0.268 0.000 1.315 75 F HN 0.020 8.320 8.300 -0.000 0.000 0.447 76 P HA 0.375 4.795 4.420 -0.000 0.000 0.277 76 P C -2.684 174.650 177.300 0.057 0.000 1.240 76 P CA -1.307 61.842 63.100 0.081 0.000 0.798 76 P CB 0.543 32.315 31.700 0.119 0.000 0.979 77 P HA 0.219 4.639 4.420 -0.000 0.000 0.276 77 P C -0.980 176.353 177.300 0.054 0.000 1.252 77 P CA -0.134 62.975 63.100 0.015 0.000 0.802 77 P CB 0.619 32.304 31.700 -0.025 0.000 1.035 78 V N 0.797 120.747 119.914 0.060 0.000 2.709 78 V HA 0.409 4.530 4.120 0.001 0.000 0.308 78 V C 0.851 176.964 176.094 0.032 0.000 1.062 78 V CA -0.258 62.072 62.300 0.050 0.000 0.901 78 V CB 1.791 33.651 31.823 0.062 0.000 1.003 78 V HN 0.786 8.976 8.190 -0.000 0.000 0.425 79 T N -0.939 113.629 114.554 0.023 0.000 3.058 79 T HA 0.227 4.577 4.350 0.001 0.000 0.278 79 T C 0.964 175.672 174.700 0.014 0.000 0.974 79 T CA 0.385 62.494 62.100 0.016 0.000 0.893 79 T CB 0.320 69.194 68.868 0.010 0.000 1.138 79 T HN 1.021 9.261 8.240 -0.000 0.000 0.529 80 G N 0.890 109.700 108.800 0.017 0.000 2.109 80 G HA2 0.421 4.381 3.960 0.001 0.000 0.249 80 G HA3 0.421 4.381 3.960 0.001 0.000 0.249 80 G C 0.704 175.612 174.900 0.013 0.000 1.126 80 G CA 0.513 45.622 45.100 0.015 0.000 0.923 80 G HN 1.278 9.568 8.290 -0.000 0.000 0.439 81 G N 0.000 108.806 108.800 0.010 0.000 0.000 81 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 81 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 81 G CA 0.000 45.105 45.100 0.009 0.000 0.000 81 G HN 0.000 8.290 8.290 -0.000 0.000 0.000