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 2abd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKHLKTKPA DEEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYIDKVEEL KKKYGI 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 S HA 0.000 4.470 4.470 0.001 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 Q N 2.371 122.185 119.800 0.024 0.000 2.552 2 Q HA 0.219 4.564 4.340 0.009 0.000 0.289 2 Q C -1.446 174.589 176.000 0.058 0.000 1.097 2 Q CA -0.480 55.345 55.803 0.037 0.000 0.812 2 Q CB 1.316 30.098 28.738 0.073 0.000 1.460 2 Q HN -0.084 8.204 8.270 0.031 0.000 0.452 3 A N -0.094 122.779 122.820 0.087 0.000 3.699 3 A HA 0.353 4.716 4.320 0.073 0.000 0.167 3 A C 0.144 177.811 177.584 0.139 0.000 1.780 3 A CA -0.139 51.959 52.037 0.102 0.000 1.483 3 A CB 0.901 19.965 19.000 0.106 0.000 1.720 3 A HN 0.328 8.536 8.150 0.097 0.000 0.671 4 E N -2.149 118.151 120.200 0.166 0.000 2.481 4 E HA 0.054 4.476 4.350 0.121 0.000 0.198 4 E C 1.118 177.845 176.600 0.211 0.000 1.027 4 E CA 1.272 57.761 56.400 0.148 0.000 0.900 4 E CB -0.303 29.459 29.700 0.103 0.000 0.993 4 E HN 0.569 9.035 8.360 0.176 0.000 0.482 5 F N 1.837 121.867 119.950 0.133 0.000 2.043 5 F HA -0.509 4.209 4.527 0.317 0.000 0.297 5 F C 0.620 176.589 175.800 0.281 0.000 1.118 5 F CA 4.724 62.860 58.000 0.227 0.000 1.202 5 F CB -0.058 39.020 39.000 0.129 0.000 0.965 5 F HN -0.019 8.441 8.300 0.387 0.073 0.482 6 D N -2.092 118.458 120.400 0.250 0.000 2.265 6 D HA -0.306 4.354 4.640 0.032 0.000 0.208 6 D C 2.311 178.645 176.300 0.056 0.000 0.977 6 D CA 3.958 58.037 54.000 0.131 0.000 0.871 6 D CB -0.612 40.340 40.800 0.255 0.000 0.925 6 D HN 0.375 9.027 8.370 0.470 0.000 0.485 7 K N -0.122 120.323 120.400 0.074 0.000 2.007 7 K HA -0.235 4.117 4.320 0.054 0.000 0.206 7 K C 1.642 178.250 176.600 0.013 0.000 1.047 7 K CA 2.957 59.276 56.287 0.052 0.000 0.937 7 K CB -0.046 32.492 32.500 0.064 0.000 0.718 7 K HN -0.862 7.305 8.250 0.121 0.156 0.438 8 A N -0.927 121.891 122.820 -0.003 0.000 1.884 8 A HA -0.453 3.819 4.320 -0.079 0.000 0.219 8 A C 1.402 178.908 177.584 -0.130 0.000 1.197 8 A CA 3.357 55.339 52.037 -0.093 0.000 0.637 8 A CB -0.863 18.054 19.000 -0.138 0.000 0.827 8 A HN 0.368 8.357 8.150 0.040 0.185 0.450 9 A N -1.731 121.062 122.820 -0.045 0.000 1.859 9 A HA -0.332 3.972 4.320 -0.026 0.000 0.217 9 A C 1.837 179.347 177.584 -0.124 0.000 1.198 9 A CA 2.912 54.906 52.037 -0.072 0.000 0.629 9 A CB -0.885 17.996 19.000 -0.198 0.000 0.830 9 A HN 0.393 8.535 8.150 -0.017 -0.002 0.446 10 E N -1.011 119.153 120.200 -0.060 0.000 2.086 10 E HA -0.470 3.844 4.350 -0.059 0.000 0.200 10 E C 2.273 178.947 176.600 0.123 0.000 1.012 10 E CA 3.418 59.824 56.400 0.010 0.000 0.812 10 E CB -0.168 29.576 29.700 0.072 0.000 0.743 10 E HN 0.139 8.353 8.360 -0.036 0.124 0.453 11 E N -0.376 119.883 120.200 0.098 0.000 2.015 11 E HA -0.297 4.191 4.350 0.230 0.000 0.191 11 E C 2.968 179.619 176.600 0.085 0.000 0.991 11 E CA 2.950 59.427 56.400 0.127 0.000 0.802 11 E CB 0.244 29.966 29.700 0.036 0.000 0.759 11 E HN 0.060 8.438 8.360 0.036 0.003 0.447 12 V N 0.271 120.177 119.914 -0.012 0.000 2.282 12 V HA -0.426 3.700 4.120 0.010 0.000 0.249 12 V C 0.853 176.922 176.094 -0.042 0.000 1.057 12 V CA 3.637 65.916 62.300 -0.034 0.000 1.032 12 V CB -0.047 31.706 31.823 -0.118 0.000 0.645 12 V HN 0.328 8.380 8.190 -0.053 0.107 0.447 13 K N -4.243 116.095 120.400 -0.105 0.000 2.585 13 K HA -0.256 3.990 4.320 -0.122 0.000 0.194 13 K C 0.883 177.370 176.600 -0.189 0.000 1.037 13 K CA 1.829 58.017 56.287 -0.165 0.000 0.964 13 K CB -0.748 31.610 32.500 -0.237 0.000 0.787 13 K HN -0.087 8.090 8.250 -0.121 0.000 0.488 14 H N -2.132 116.911 119.070 -0.045 0.000 2.594 14 H HA 0.111 4.648 4.556 -0.032 0.000 0.274 14 H C -0.059 175.255 175.328 -0.023 0.000 0.982 14 H CA 0.951 56.980 56.048 -0.031 0.000 1.228 14 H CB 1.950 31.699 29.762 -0.023 0.000 1.447 14 H HN -0.222 7.876 8.280 0.047 0.210 0.485 15 L N 0.068 121.368 121.223 0.128 0.000 4.111 15 L HA -0.609 4.045 4.340 0.098 -0.256 0.508 15 L C 0.758 177.661 176.870 0.055 0.000 1.131 15 L CA 1.483 56.375 54.840 0.086 0.000 0.614 15 L CB -0.643 41.460 42.059 0.074 0.000 0.820 15 L HN -0.339 7.968 8.230 0.129 0.000 0.967 16 K N 2.206 122.647 120.400 0.068 0.000 2.097 16 K HA -0.401 3.941 4.320 0.037 0.000 0.214 16 K C 0.384 177.002 176.600 0.029 0.000 1.052 16 K CA 2.964 59.282 56.287 0.051 0.000 0.932 16 K CB 0.161 32.702 32.500 0.067 0.000 0.716 16 K HN 0.506 8.805 8.250 0.082 0.000 0.455 17 T N -2.387 112.185 114.554 0.031 0.000 2.940 17 T HA 0.072 4.390 4.350 -0.053 0.000 0.288 17 T C -1.558 173.008 174.700 -0.224 0.000 1.033 17 T CA -1.190 60.868 62.100 -0.072 0.000 1.033 17 T CB 1.640 70.505 68.868 -0.006 0.000 1.079 17 T HN -0.275 8.007 8.240 0.093 0.013 0.496 18 K N 3.103 123.345 120.400 -0.262 0.000 2.264 18 K HA 0.309 4.493 4.320 -0.227 0.000 0.277 18 K C -1.704 174.629 176.600 -0.445 0.000 1.067 18 K CA -3.490 52.639 56.287 -0.263 0.000 0.900 18 K CB -0.705 31.710 32.500 -0.142 0.000 1.124 18 K HN 0.163 8.288 8.250 -0.208 0.000 0.469 19 P HA -0.230 3.490 4.420 -1.166 0.000 0.269 19 P C -0.985 176.181 177.300 -0.223 0.000 1.205 19 P CA 0.306 63.069 63.100 -0.561 0.000 0.780 19 P CB 0.690 32.278 31.700 -0.187 0.000 0.858 20 A N 1.179 123.940 122.820 -0.098 0.000 2.448 20 A HA -0.189 4.110 4.320 -0.035 0.000 0.239 20 A C 0.749 178.341 177.584 0.014 0.000 1.080 20 A CA 0.186 52.215 52.037 -0.013 0.000 0.779 20 A CB 1.216 20.247 19.000 0.051 0.000 1.026 20 A HN 0.425 8.958 8.150 -0.040 -0.407 0.499 21 D N 1.164 121.578 120.400 0.023 0.000 2.177 21 D HA -0.438 4.216 4.640 0.024 0.000 0.189 21 D C 2.043 178.391 176.300 0.079 0.000 1.002 21 D CA 4.618 58.643 54.000 0.042 0.000 0.845 21 D CB -0.170 40.658 40.800 0.047 0.000 0.960 21 D HN 0.460 8.841 8.370 0.018 0.000 0.447 22 E N -2.417 117.839 120.200 0.092 0.000 2.049 22 E HA -0.397 4.041 4.350 0.147 0.000 0.198 22 E C 2.091 178.787 176.600 0.159 0.000 1.007 22 E CA 3.496 59.972 56.400 0.127 0.000 0.809 22 E CB -0.470 29.292 29.700 0.104 0.000 0.749 22 E HN 0.405 8.811 8.360 0.078 0.000 0.450 23 E N -0.430 119.850 120.200 0.135 0.000 2.048 23 E HA -0.377 4.072 4.350 0.165 0.000 0.202 23 E C 2.701 179.409 176.600 0.180 0.000 1.021 23 E CA 2.880 59.376 56.400 0.161 0.000 0.825 23 E CB -0.518 29.286 29.700 0.173 0.000 0.756 23 E HN -0.152 8.275 8.360 0.112 0.000 0.454 24 M N -0.887 118.783 119.600 0.117 0.000 2.082 24 M HA -0.468 4.067 4.480 0.091 0.000 0.258 24 M C 2.429 178.842 176.300 0.188 0.000 1.069 24 M CA 4.161 59.523 55.300 0.103 0.000 1.102 24 M CB -0.132 32.486 32.600 0.029 0.000 1.336 24 M HN -0.043 8.296 8.290 0.082 0.000 0.404 25 L N -1.216 120.127 121.223 0.200 0.000 1.971 25 L HA -0.502 4.020 4.340 0.303 0.000 0.215 25 L C 2.165 179.228 176.870 0.322 0.000 1.072 25 L CA 3.774 58.779 54.840 0.275 0.000 0.758 25 L CB -0.832 41.367 42.059 0.233 0.000 0.889 25 L HN 0.573 8.710 8.230 0.160 0.188 0.433 26 F N 0.433 120.494 119.950 0.186 0.000 2.025 26 F HA -0.403 4.248 4.527 0.207 0.000 0.297 26 F C 2.041 177.968 175.800 0.212 0.000 1.132 26 F CA 3.428 61.509 58.000 0.134 0.000 1.191 26 F CB -0.225 38.767 39.000 -0.013 0.000 0.963 26 F HN 0.210 8.733 8.300 0.371 0.000 0.481 27 I N -0.920 119.676 120.570 0.043 0.000 2.053 27 I HA -0.665 3.489 4.170 -0.026 0.000 0.236 27 I C 1.312 177.597 176.117 0.279 0.000 1.038 27 I CA 3.772 65.133 61.300 0.102 0.000 1.304 27 I CB -0.754 37.313 38.000 0.112 0.000 1.023 27 I HN -0.473 7.947 8.210 0.350 0.000 0.395 28 Y N -0.217 120.142 120.300 0.099 0.000 1.967 28 Y HA -0.654 3.885 4.550 -0.018 0.000 0.260 28 Y C 1.646 177.470 175.900 -0.126 0.000 1.181 28 Y CA 3.802 61.906 58.100 0.006 0.000 1.097 28 Y CB -0.334 38.142 38.460 0.027 0.000 0.934 28 Y HN 0.445 8.811 8.280 0.322 0.107 0.492 29 S N -0.425 115.157 115.700 -0.196 0.000 2.369 29 S HA -0.541 3.686 4.470 -0.405 0.000 0.225 29 S C 2.469 176.772 174.600 -0.495 0.000 1.043 29 S CA 4.231 62.260 58.200 -0.285 0.000 1.074 29 S CB -0.468 62.815 63.200 0.139 0.000 0.962 29 S HN 0.348 8.697 8.310 0.245 0.108 0.433 30 H N 2.365 121.195 119.070 -0.401 0.000 2.293 30 H HA -0.308 4.074 4.556 -0.290 0.000 0.300 30 H C 1.965 177.038 175.328 -0.425 0.000 1.082 30 H CA 4.743 60.575 56.048 -0.360 0.000 1.308 30 H CB -0.138 29.356 29.762 -0.446 0.000 1.375 30 H HN -0.239 8.081 8.280 0.068 0.000 0.495 31 Y N 1.351 121.339 120.300 -0.520 0.000 2.014 31 Y HA -0.616 3.561 4.550 -0.621 0.000 0.270 31 Y C 2.274 177.807 175.900 -0.611 0.000 1.145 31 Y CA 3.727 61.385 58.100 -0.737 0.000 1.106 31 Y CB -0.095 37.915 38.460 -0.750 0.000 0.968 31 Y HN 0.724 8.832 8.280 -0.102 0.111 0.484 32 K N -1.728 118.219 120.400 -0.755 0.000 2.077 32 K HA -0.432 3.386 4.320 -0.837 0.000 0.213 32 K C 2.671 178.721 176.600 -0.917 0.000 1.051 32 K CA 2.728 58.249 56.287 -1.276 0.000 0.929 32 K CB -1.242 29.616 32.500 -2.736 0.000 0.715 32 K HN 0.319 8.033 8.250 -0.728 0.100 0.451 33 Q N -1.202 118.142 119.800 -0.760 0.000 2.046 33 Q HA -0.173 4.267 4.340 -0.029 -0.118 0.200 33 Q C 2.908 178.712 176.000 -0.327 0.000 0.975 33 Q CA 2.862 58.493 55.803 -0.285 0.000 0.836 33 Q CB -0.011 28.590 28.738 -0.229 0.000 0.896 33 Q HN 0.018 7.666 8.270 -0.907 0.078 0.428 34 A N -1.885 120.667 122.820 -0.445 0.000 1.940 34 A HA -0.216 3.992 4.320 -0.439 -0.151 0.219 34 A C 1.471 178.704 177.584 -0.585 0.000 1.176 34 A CA 2.639 54.346 52.037 -0.548 0.000 0.631 34 A CB -0.129 18.386 19.000 -0.809 0.000 0.814 34 A HN 0.498 8.255 8.150 -0.469 0.112 0.446 35 T N -4.270 109.915 114.554 -0.616 0.000 2.990 35 T HA -0.031 4.046 4.350 -0.455 0.000 0.237 35 T C 1.743 176.272 174.700 -0.285 0.000 1.009 35 T CA 1.770 63.565 62.100 -0.508 0.000 1.195 35 T CB 0.513 68.913 68.868 -0.779 0.000 0.885 35 T HN -0.143 7.665 8.240 -0.673 0.028 0.424 36 V N 0.687 120.455 119.914 -0.243 0.000 2.302 36 V HA -0.128 3.970 4.120 -0.038 0.000 0.243 36 V C 0.954 177.050 176.094 0.004 0.000 1.036 36 V CA 0.884 63.151 62.300 -0.055 0.000 1.020 36 V CB 0.791 32.643 31.823 0.049 0.000 0.657 36 V HN -0.279 7.686 8.190 -0.375 0.000 0.453 37 G N -2.343 106.474 108.800 0.028 0.000 2.317 37 G HA2 -0.211 3.935 3.960 -0.018 0.000 0.196 37 G HA3 -0.211 3.766 3.960 0.027 0.000 0.196 37 G C -2.338 172.710 174.900 0.246 0.000 1.255 37 G CA -0.692 44.445 45.100 0.062 0.000 1.243 37 G HN -0.105 8.053 8.290 -0.042 0.107 0.535 38 D N 5.029 125.482 120.400 0.088 0.000 2.357 38 D HA -0.012 4.597 4.640 -0.052 0.000 0.265 38 D C 0.571 176.732 176.300 -0.232 0.000 1.334 38 D CA 0.428 54.404 54.000 -0.040 0.000 0.984 38 D CB -0.576 40.191 40.800 -0.055 0.000 1.077 38 D HN 0.080 8.470 8.370 0.034 0.000 0.514 39 I N 3.015 123.144 120.570 -0.734 0.000 2.974 39 I HA -0.357 2.302 4.170 -2.517 0.000 0.185 39 I C -2.207 173.576 176.117 -0.557 0.000 0.951 39 I CA 1.187 61.621 61.300 -1.443 0.000 2.587 39 I CB -0.452 36.398 38.000 -1.917 0.000 0.778 39 I HN -0.116 7.647 8.210 -0.745 0.000 0.367 40 N N 5.229 123.713 118.700 -0.360 0.000 2.535 40 N HA 0.124 4.826 4.740 -0.063 0.000 0.294 40 N C -0.747 174.764 175.510 0.003 0.000 1.408 40 N CA -0.373 52.626 53.050 -0.086 0.000 0.927 40 N CB 0.101 38.584 38.487 -0.007 0.000 1.276 40 N HN 0.106 8.222 8.380 -0.440 0.000 0.505 41 T N -3.363 111.190 114.554 -0.002 0.000 3.138 41 T HA 0.096 4.522 4.350 0.126 0.000 0.245 41 T C -0.523 174.268 174.700 0.151 0.000 0.982 41 T CA 0.895 63.071 62.100 0.127 0.000 1.134 41 T CB 1.690 70.694 68.868 0.226 0.000 1.032 41 T HN -0.212 7.874 8.240 -0.114 0.085 0.442 42 E N -0.947 119.419 120.200 0.277 0.000 7.395 42 E HA -0.269 4.319 4.350 0.397 0.000 0.536 42 E C -2.079 174.421 176.600 -0.166 0.000 1.193 42 E CA 0.246 56.770 56.400 0.206 0.000 2.656 42 E CB -0.220 29.473 29.700 -0.012 0.000 0.891 42 E HN -0.401 8.147 8.360 0.314 0.000 0.262 43 R N 3.054 122.910 120.500 -1.074 0.000 2.449 43 R HA 0.038 3.127 4.340 -2.085 0.000 0.296 43 R C -1.496 174.488 176.300 -0.527 0.000 1.047 43 R CA -0.957 54.258 56.100 -1.474 0.000 1.018 43 R CB 0.203 29.549 30.300 -1.590 0.000 0.962 43 R HN 0.222 7.967 8.270 -0.874 0.000 0.428 44 P HA -0.187 4.173 4.420 -0.101 0.000 0.275 44 P C -0.748 176.459 177.300 -0.154 0.000 1.227 44 P CA 0.349 63.358 63.100 -0.152 0.000 0.808 44 P CB 0.418 32.057 31.700 -0.102 0.000 0.858 45 G N -2.306 106.420 108.800 -0.124 0.000 2.448 45 G HA2 -0.058 3.836 3.960 -0.110 0.000 0.205 45 G HA3 -0.058 3.843 3.960 -0.098 0.000 0.205 45 G C 0.017 174.847 174.900 -0.117 0.000 1.409 45 G CA 0.563 45.596 45.100 -0.111 0.000 0.562 45 G HN 0.094 8.289 8.290 -0.116 0.025 1.078 46 M N 0.004 119.520 119.600 -0.140 0.000 2.473 46 M HA 0.262 4.660 4.480 -0.135 0.000 0.230 46 M C 0.513 176.615 176.300 -0.330 0.000 1.226 46 M CA 0.792 55.989 55.300 -0.172 0.000 1.235 46 M CB 0.526 33.045 32.600 -0.134 0.000 1.162 46 M HN -0.534 7.677 8.290 -0.131 0.000 0.486 47 L N -1.863 119.107 121.223 -0.421 0.000 2.928 47 L HA 0.211 3.692 4.340 -1.431 0.000 0.236 47 L C -0.560 175.768 176.870 -0.904 0.000 1.290 47 L CA -0.670 53.628 54.840 -0.903 0.000 1.099 47 L CB -0.884 40.827 42.059 -0.580 0.000 1.437 47 L HN -0.246 7.810 8.230 -0.290 0.000 0.493 48 D N 0.859 120.930 120.400 -0.549 0.000 2.585 48 D HA -0.472 4.080 4.640 -0.147 0.000 0.190 48 D C 1.668 177.942 176.300 -0.043 0.000 1.057 48 D CA 3.572 57.441 54.000 -0.218 0.000 0.900 48 D CB -0.219 40.512 40.800 -0.116 0.000 0.900 48 D HN 0.262 8.232 8.370 -0.462 0.123 0.463 49 F N -3.193 116.758 119.950 0.002 0.000 2.180 49 F HA -0.432 4.100 4.527 0.008 0.000 0.286 49 F C 2.222 178.029 175.800 0.011 0.000 1.130 49 F CA 2.324 60.328 58.000 0.006 0.000 1.318 49 F CB -1.129 37.872 39.000 0.002 0.000 0.910 49 F HN 0.079 8.040 8.300 -0.478 0.053 0.528 50 K N -1.552 118.962 120.400 0.189 0.000 2.814 50 K HA 0.324 4.703 4.320 0.097 0.000 0.213 50 K C -0.477 176.147 176.600 0.039 0.000 1.113 50 K CA -0.904 55.440 56.287 0.096 0.000 1.145 50 K CB -1.353 31.195 32.500 0.081 0.000 0.948 50 K HN -0.528 7.834 8.250 0.187 0.000 0.464 51 G N -0.113 108.710 108.800 0.038 0.000 2.798 51 G HA2 0.138 4.094 3.960 -0.008 0.000 0.202 51 G HA3 0.138 4.099 3.960 0.001 0.000 0.202 51 G C 0.545 175.495 174.900 0.084 0.000 1.149 51 G CA 0.800 45.913 45.100 0.021 0.000 0.713 51 G HN 0.540 8.700 8.290 0.059 0.165 0.749 52 K N 2.846 123.300 120.400 0.091 0.000 2.037 52 K HA -0.527 3.882 4.320 0.148 0.000 0.229 52 K C 2.118 178.863 176.600 0.241 0.000 1.040 52 K CA 3.936 60.313 56.287 0.150 0.000 0.981 52 K CB -0.259 32.307 32.500 0.110 0.000 0.749 52 K HN -0.129 8.152 8.250 0.053 0.000 0.451 53 A N -2.594 120.332 122.820 0.177 0.000 1.909 53 A HA -0.390 4.045 4.320 0.192 0.000 0.221 53 A C 2.252 179.962 177.584 0.209 0.000 1.223 53 A CA 3.202 55.347 52.037 0.179 0.000 0.658 53 A CB -1.039 18.039 19.000 0.129 0.000 0.831 53 A HN 0.368 8.602 8.150 0.140 0.000 0.462 54 K N -1.674 118.816 120.400 0.150 0.000 2.044 54 K HA -0.285 4.149 4.320 0.189 0.000 0.210 54 K C 1.999 178.808 176.600 0.348 0.000 1.049 54 K CA 3.416 59.769 56.287 0.109 0.000 0.927 54 K CB -0.631 31.675 32.500 -0.323 0.000 0.713 54 K HN -0.252 8.056 8.250 0.104 0.004 0.443 55 W N 0.952 122.374 121.300 0.202 0.000 2.311 55 W HA -0.384 4.493 4.660 0.361 0.000 0.326 55 W C 1.270 177.907 176.519 0.197 0.000 1.239 55 W CA 4.608 62.089 57.345 0.227 0.000 1.258 55 W CB -0.280 29.232 29.460 0.087 0.000 1.165 55 W HN -0.268 8.058 8.180 0.365 0.073 0.466 56 D N -1.432 119.248 120.400 0.467 0.000 2.106 56 D HA -0.546 4.249 4.640 0.258 0.000 0.191 56 D C 2.643 178.983 176.300 0.067 0.000 0.997 56 D CA 4.712 58.882 54.000 0.283 0.000 0.834 56 D CB -0.506 40.516 40.800 0.370 0.000 0.956 56 D HN 0.232 8.874 8.370 0.632 0.108 0.448 57 A N 0.577 123.497 122.820 0.168 0.000 1.892 57 A HA -0.279 4.139 4.320 0.163 0.000 0.218 57 A C 1.767 179.450 177.584 0.164 0.000 1.188 57 A CA 2.776 54.927 52.037 0.189 0.000 0.631 57 A CB -0.324 18.835 19.000 0.265 0.000 0.822 57 A HN 0.437 8.605 8.150 0.223 0.115 0.447 58 W N -0.243 121.020 121.300 -0.063 0.000 2.354 58 W HA -0.301 4.215 4.660 -0.240 0.000 0.315 58 W C 1.743 178.048 176.519 -0.357 0.000 1.206 58 W CA 1.051 58.251 57.345 -0.241 0.000 1.290 58 W CB -0.346 28.933 29.460 -0.302 0.000 1.152 58 W HN -0.016 8.373 8.180 0.350 0.000 0.489 59 N N 0.283 118.628 118.700 -0.591 0.000 2.069 59 N HA -0.511 3.687 4.740 -0.905 0.000 0.196 59 N C 2.319 177.645 175.510 -0.307 0.000 1.024 59 N CA 3.475 56.060 53.050 -0.775 0.000 0.869 59 N CB -0.343 37.332 38.487 -1.353 0.000 1.035 59 N HN 0.289 8.126 8.380 -0.719 0.111 0.434 60 E N -0.362 119.746 120.200 -0.153 0.000 2.253 60 E HA -0.313 4.022 4.350 -0.026 0.000 0.202 60 E C 1.519 178.094 176.600 -0.042 0.000 1.014 60 E CA 2.493 58.869 56.400 -0.040 0.000 0.823 60 E CB -0.167 29.551 29.700 0.031 0.000 0.736 60 E HN 0.074 8.232 8.360 -0.149 0.113 0.478 61 L N -5.223 115.963 121.223 -0.061 0.000 2.168 61 L HA 0.031 4.315 4.340 -0.093 0.000 0.203 61 L C 0.487 177.318 176.870 -0.065 0.000 1.078 61 L CA 0.490 55.286 54.840 -0.073 0.000 0.780 61 L CB 0.506 42.519 42.059 -0.076 0.000 0.939 61 L HN -0.219 7.791 8.230 -0.059 0.184 0.451 62 K N 0.739 121.087 120.400 -0.087 0.000 2.290 62 K HA -0.485 3.783 4.320 -0.085 0.000 0.237 62 K C 0.123 176.682 176.600 -0.068 0.000 1.358 62 K CA 1.403 57.625 56.287 -0.109 0.000 1.371 62 K CB -1.673 30.704 32.500 -0.205 0.000 0.826 62 K HN -0.455 7.627 8.250 -0.116 0.098 0.512 63 G N 2.273 111.042 108.800 -0.052 0.000 2.151 63 G HA2 -0.269 3.744 3.960 -0.044 0.000 0.140 63 G HA3 -0.269 3.666 3.960 -0.042 0.000 0.140 63 G C -0.538 174.332 174.900 -0.050 0.000 1.020 63 G CA -0.608 44.464 45.100 -0.046 0.000 0.688 63 G HN -0.017 8.469 8.290 -0.043 -0.221 0.500 64 T N 1.962 116.477 114.554 -0.065 0.000 2.913 64 T HA -0.020 4.301 4.350 -0.048 0.000 0.297 64 T C 0.206 174.862 174.700 -0.074 0.000 1.029 64 T CA 0.020 62.080 62.100 -0.068 0.000 1.104 64 T CB 1.281 70.086 68.868 -0.105 0.000 0.964 64 T HN 0.073 8.689 8.240 -0.071 -0.418 0.532 65 S N 5.807 121.474 115.700 -0.056 0.000 2.780 65 S HA -0.228 4.205 4.470 -0.062 0.000 0.339 65 S C 1.091 175.635 174.600 -0.093 0.000 1.183 65 S CA 1.409 59.572 58.200 -0.061 0.000 1.358 65 S CB -0.435 62.742 63.200 -0.039 0.000 1.167 65 S HN 0.244 8.530 8.310 -0.040 0.000 0.556 66 K N 6.089 126.414 120.400 -0.125 0.000 2.169 66 K HA -0.558 3.631 4.320 -0.219 0.000 0.213 66 K C 1.859 178.325 176.600 -0.224 0.000 1.050 66 K CA 3.945 60.116 56.287 -0.194 0.000 0.935 66 K CB -0.400 31.978 32.500 -0.204 0.000 0.722 66 K HN 0.173 8.356 8.250 -0.111 0.000 0.468 67 E N -2.099 118.004 120.200 -0.162 0.000 2.051 67 E HA -0.285 3.950 4.350 -0.193 0.000 0.192 67 E C 2.154 178.705 176.600 -0.083 0.000 0.991 67 E CA 3.578 59.895 56.400 -0.138 0.000 0.799 67 E CB -0.745 28.902 29.700 -0.089 0.000 0.748 67 E HN 0.187 8.429 8.360 -0.129 0.040 0.449 68 D N -0.221 120.152 120.400 -0.044 0.000 2.104 68 D HA -0.372 4.294 4.640 0.043 0.000 0.194 68 D C 2.179 178.520 176.300 0.067 0.000 0.994 68 D CA 3.899 57.913 54.000 0.023 0.000 0.830 68 D CB -0.183 40.633 40.800 0.025 0.000 0.959 68 D HN 0.068 8.313 8.370 -0.056 0.092 0.452 69 A N 0.262 123.076 122.820 -0.010 0.000 1.892 69 A HA -0.388 4.026 4.320 0.157 0.000 0.218 69 A C 2.178 179.814 177.584 0.087 0.000 1.188 69 A CA 3.183 55.224 52.037 0.007 0.000 0.631 69 A CB -0.533 18.352 19.000 -0.192 0.000 0.822 69 A HN -0.356 7.686 8.150 -0.068 0.067 0.447 70 M N -1.886 117.645 119.600 -0.114 0.000 2.066 70 M HA -0.552 4.003 4.480 0.124 0.000 0.259 70 M C 2.188 178.669 176.300 0.301 0.000 1.074 70 M CA 4.095 59.371 55.300 -0.039 0.000 1.114 70 M CB -0.160 32.200 32.600 -0.400 0.000 1.306 70 M HN -0.253 7.817 8.290 -0.245 0.072 0.411 71 K N -1.178 119.316 120.400 0.157 0.000 2.001 71 K HA -0.425 3.995 4.320 0.167 0.000 0.223 71 K C 2.060 178.811 176.600 0.252 0.000 1.055 71 K CA 3.404 59.796 56.287 0.174 0.000 0.965 71 K CB -0.407 32.159 32.500 0.111 0.000 0.730 71 K HN 0.090 8.372 8.250 0.052 0.000 0.449 72 A N -1.259 121.731 122.820 0.284 0.000 1.859 72 A HA -0.378 4.115 4.320 0.289 0.000 0.218 72 A C 1.674 179.579 177.584 0.535 0.000 1.209 72 A CA 3.138 55.410 52.037 0.393 0.000 0.639 72 A CB -0.820 18.471 19.000 0.485 0.000 0.835 72 A HN 0.130 8.425 8.150 0.242 0.000 0.450 73 Y N -0.499 120.003 120.300 0.337 0.000 2.029 73 Y HA -0.482 4.143 4.550 0.124 0.000 0.269 73 Y C 1.911 177.993 175.900 0.303 0.000 1.201 73 Y CA 3.837 62.100 58.100 0.272 0.000 1.115 73 Y CB -0.093 38.567 38.460 0.332 0.000 0.945 73 Y HN -0.223 8.270 8.280 0.535 0.108 0.497 74 I N -1.824 118.949 120.570 0.339 0.000 2.110 74 I HA -0.542 3.635 4.170 0.012 0.000 0.236 74 I C 1.976 178.150 176.117 0.095 0.000 1.068 74 I CA 0.832 62.220 61.300 0.147 0.000 1.333 74 I CB -1.991 36.126 38.000 0.196 0.000 1.054 74 I HN 0.090 8.614 8.210 0.524 0.001 0.402 75 D N -0.222 120.257 120.400 0.131 0.000 2.244 75 D HA -0.396 4.272 4.640 0.047 0.000 0.197 75 D C 2.125 178.428 176.300 0.004 0.000 1.006 75 D CA 2.875 56.917 54.000 0.069 0.000 0.888 75 D CB -0.608 40.247 40.800 0.092 0.000 0.912 75 D HN 0.424 8.903 8.370 0.181 0.000 0.452 76 K N -3.382 117.025 120.400 0.012 0.000 2.214 76 K HA 0.135 4.343 4.320 -0.186 0.000 0.201 76 K C 1.930 178.474 176.600 -0.092 0.000 1.049 76 K CA 0.293 56.489 56.287 -0.153 0.000 0.978 76 K CB 0.513 32.696 32.500 -0.528 0.000 0.842 76 K HN -0.241 8.046 8.250 0.136 0.045 0.474 77 V N 1.910 121.806 119.914 -0.031 0.000 2.313 77 V HA -0.600 3.481 4.120 -0.065 0.000 0.253 77 V C 1.435 177.487 176.094 -0.070 0.000 1.070 77 V CA 4.566 66.814 62.300 -0.086 0.000 1.057 77 V CB -0.088 31.617 31.823 -0.197 0.000 0.653 77 V HN 0.275 8.297 8.190 0.020 0.181 0.450 78 E N -0.840 119.324 120.200 -0.061 0.000 2.172 78 E HA -0.561 3.759 4.350 -0.050 0.000 0.213 78 E C 2.023 178.574 176.600 -0.080 0.000 1.051 78 E CA 3.062 59.427 56.400 -0.059 0.000 0.860 78 E CB -0.557 29.113 29.700 -0.050 0.000 0.755 78 E HN -0.514 7.799 8.360 -0.049 0.017 0.462 79 E N -1.517 118.627 120.200 -0.095 0.000 2.065 79 E HA -0.375 3.897 4.350 -0.130 0.000 0.201 79 E C 2.568 179.071 176.600 -0.162 0.000 1.016 79 E CA 2.908 59.233 56.400 -0.125 0.000 0.818 79 E CB -0.283 29.346 29.700 -0.119 0.000 0.749 79 E HN -0.422 7.873 8.360 -0.094 0.008 0.453 80 L N -1.737 119.433 121.223 -0.087 0.000 2.042 80 L HA -0.352 3.956 4.340 -0.054 0.000 0.210 80 L C 2.124 178.965 176.870 -0.048 0.000 1.076 80 L CA 2.804 57.639 54.840 -0.007 0.000 0.749 80 L CB -0.576 41.556 42.059 0.122 0.000 0.893 80 L HN 0.115 8.234 8.230 -0.053 0.079 0.432 81 K N -1.402 118.968 120.400 -0.050 0.000 2.283 81 K HA -0.323 3.991 4.320 -0.010 0.000 0.202 81 K C 1.910 178.467 176.600 -0.073 0.000 1.048 81 K CA 3.120 59.383 56.287 -0.041 0.000 0.948 81 K CB -0.103 32.373 32.500 -0.041 0.000 0.742 81 K HN 0.215 8.233 8.250 -0.054 0.199 0.458 82 K N -2.798 117.529 120.400 -0.122 0.000 2.308 82 K HA -0.034 4.230 4.320 -0.093 0.000 0.197 82 K C 1.438 177.919 176.600 -0.199 0.000 1.049 82 K CA 1.880 58.088 56.287 -0.132 0.000 0.991 82 K CB -0.116 32.309 32.500 -0.124 0.000 0.836 82 K HN -0.123 7.867 8.250 -0.139 0.176 0.500 83 K N -2.456 117.730 120.400 -0.357 0.000 2.168 83 K HA -0.049 4.021 4.320 -0.417 0.000 0.201 83 K C 1.068 177.295 176.600 -0.622 0.000 1.049 83 K CA 2.521 58.420 56.287 -0.648 0.000 0.974 83 K CB 1.605 33.447 32.500 -1.096 0.000 0.792 83 K HN -0.033 7.823 8.250 -0.346 0.187 0.463 84 Y N -5.223 115.067 120.300 -0.017 0.000 2.576 84 Y HA 0.112 4.656 4.550 -0.010 0.000 0.282 84 Y C 0.525 176.418 175.900 -0.012 0.000 1.139 84 Y CA -0.590 57.502 58.100 -0.012 0.000 1.265 84 Y CB 1.726 40.179 38.460 -0.012 0.000 1.376 84 Y HN -0.285 7.598 8.280 -0.467 0.116 0.511 85 G N -1.061 107.804 108.800 0.108 0.000 2.915 85 G HA2 -0.454 3.526 3.960 0.034 0.000 0.291 85 G HA3 -0.454 3.518 3.960 0.020 0.000 0.291 85 G C -1.813 173.119 174.900 0.053 0.000 1.445 85 G CA 0.388 45.517 45.100 0.049 0.000 0.938 85 G HN -0.103 8.133 8.290 0.098 0.114 0.556 86 I N 0.000 120.581 120.570 0.018 0.000 2.984 86 I HA 0.000 4.179 4.170 0.014 0.000 0.288 86 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 86 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 86 I HN 0.000 8.211 8.210 0.001 0.000 0.494