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 1ftz_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDSKRTRQTY TRYQTLELEK EFHFNRYITR RRRIDIANAL SLSERQIKIW DATA SEQUENCE FQNRRMKSKK DRTLDSSPEH 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 4.479 4.480 -0.002 0.000 0.000 -1 M C 0.000 176.299 176.300 -0.001 0.000 0.000 -1 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 -1 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 0 D N 0.632 121.032 120.400 -0.001 0.000 2.362 0 D HA 0.491 5.130 4.640 -0.000 0.000 0.238 0 D C -1.641 174.659 176.300 -0.000 0.000 1.212 0 D CA 0.943 54.942 54.000 -0.001 0.000 0.902 0 D CB 1.234 42.034 40.800 -0.001 0.000 1.180 0 D HN 0.566 8.935 8.370 -0.001 0.000 0.445 1 S N -1.073 114.627 115.700 0.000 0.000 2.661 1 S HA 0.236 4.707 4.470 0.001 0.000 0.268 1 S C -1.884 172.717 174.600 0.002 0.000 1.162 1 S CA -0.577 57.623 58.200 0.001 0.000 0.817 1 S CB 1.268 64.469 63.200 0.002 0.000 1.141 1 S HN 0.181 8.492 8.310 0.000 0.000 0.477 2 K N -2.158 118.244 120.400 0.003 0.000 1.266 2 K HA -0.060 4.262 4.320 0.003 0.000 0.084 2 K C -0.780 175.823 176.600 0.005 0.000 2.319 2 K CA -0.037 56.252 56.287 0.003 0.000 0.984 2 K CB -0.146 32.356 32.500 0.003 0.000 2.557 2 K HN 0.305 8.558 8.250 0.004 0.000 0.330 3 R N 2.155 122.658 120.500 0.006 0.000 2.485 3 R HA -0.259 4.087 4.340 0.010 0.000 0.271 3 R C -1.336 174.969 176.300 0.008 0.000 0.970 3 R CA 0.554 56.660 56.100 0.010 0.000 0.849 3 R CB -1.058 29.253 30.300 0.018 0.000 2.213 3 R HN 0.196 8.469 8.270 0.006 0.000 0.527 4 T N -5.260 109.295 114.554 0.001 0.000 2.109 4 T HA -0.299 4.041 4.350 -0.017 0.000 0.561 4 T C 0.279 174.980 174.700 0.003 0.000 0.876 4 T CA 0.847 62.943 62.100 -0.008 0.000 2.982 4 T CB 0.101 68.961 68.868 -0.013 0.000 1.780 4 T HN 0.141 8.379 8.240 -0.002 0.000 0.436 5 R N 2.324 122.827 120.500 0.005 0.000 2.093 5 R HA -0.310 4.042 4.340 0.020 0.000 0.224 5 R C 0.160 176.485 176.300 0.041 0.000 1.101 5 R CA 2.391 58.502 56.100 0.020 0.000 0.979 5 R CB 0.358 30.668 30.300 0.017 0.000 0.877 5 R HN 0.372 8.641 8.270 -0.000 0.000 0.441 6 Q N -2.223 117.592 119.800 0.025 0.000 2.712 6 Q HA 0.165 4.590 4.340 0.142 0.000 0.267 6 Q C -1.483 174.455 176.000 -0.104 0.000 1.062 6 Q CA -1.154 54.672 55.803 0.037 0.000 0.888 6 Q CB 2.462 31.214 28.738 0.023 0.000 1.374 6 Q HN -0.334 7.906 8.270 -0.003 0.028 0.498 7 T N -3.340 110.968 114.554 -0.409 0.000 0.541 7 T HA -0.336 3.019 4.350 -1.660 0.000 0.774 7 T C -2.510 171.703 174.700 -0.812 0.000 0.992 7 T CA 0.972 62.531 62.100 -0.903 0.000 4.077 7 T CB -0.026 68.594 68.868 -0.413 0.000 2.303 7 T HN 0.053 8.078 8.240 -0.358 0.000 0.398 8 Y N -2.676 117.645 120.300 0.035 0.000 2.615 8 Y HA 0.257 4.968 4.550 -0.013 -0.169 0.341 8 Y C -1.561 174.356 175.900 0.029 0.000 1.089 8 Y CA -1.685 56.430 58.100 0.025 0.000 1.049 8 Y CB 1.951 40.456 38.460 0.075 0.000 1.296 8 Y HN -0.152 7.557 8.280 -0.951 0.000 0.470 9 T N -1.909 112.718 114.554 0.121 0.000 2.865 9 T HA 0.258 4.663 4.350 0.092 0.000 0.294 9 T C 0.440 175.200 174.700 0.100 0.000 1.119 9 T CA -2.927 59.232 62.100 0.097 0.000 1.007 9 T CB 3.201 72.133 68.868 0.107 0.000 1.225 9 T HN -0.173 8.140 8.240 0.122 0.000 0.515 10 R N 1.943 122.504 120.500 0.102 0.000 2.094 10 R HA -0.279 4.114 4.340 0.088 0.000 0.239 10 R C 1.597 177.945 176.300 0.081 0.000 1.137 10 R CA 2.851 59.007 56.100 0.093 0.000 0.943 10 R CB -0.818 29.535 30.300 0.089 0.000 0.850 10 R HN 0.653 8.984 8.270 0.102 0.000 0.433 11 Y N -0.608 119.717 120.300 0.040 0.000 2.053 11 Y HA -0.416 4.146 4.550 0.019 0.000 0.277 11 Y C 1.888 177.803 175.900 0.025 0.000 1.159 11 Y CA 2.471 60.586 58.100 0.024 0.000 1.125 11 Y CB -0.773 37.695 38.460 0.013 0.000 0.969 11 Y HN -0.672 7.742 8.280 0.222 0.000 0.492 12 Q N -1.464 117.927 119.800 -0.682 0.000 2.045 12 Q HA -0.481 3.176 4.340 -1.138 0.000 0.206 12 Q C 2.633 178.411 176.000 -0.369 0.000 0.991 12 Q CA 3.633 59.036 55.803 -0.666 0.000 0.851 12 Q CB -0.017 28.567 28.738 -0.258 0.000 0.911 12 Q HN 0.034 8.133 8.270 -0.286 0.000 0.418 13 T N 2.011 116.493 114.554 -0.120 0.000 2.759 13 T HA -0.371 3.981 4.350 0.003 0.000 0.269 13 T C 1.921 176.626 174.700 0.009 0.000 1.042 13 T CA 4.585 66.710 62.100 0.041 0.000 1.140 13 T CB -0.326 68.665 68.868 0.205 0.000 0.864 13 T HN 0.278 8.380 8.240 -0.048 0.109 0.455 14 L N 1.878 123.078 121.223 -0.039 0.000 1.994 14 L HA -0.296 4.059 4.340 0.024 0.000 0.208 14 L C 1.114 177.944 176.870 -0.067 0.000 1.071 14 L CA 3.801 58.630 54.840 -0.017 0.000 0.745 14 L CB -0.645 41.428 42.059 0.024 0.000 0.892 14 L HN 0.027 8.085 8.230 -0.076 0.126 0.431 15 E N -0.561 119.536 120.200 -0.171 0.000 2.085 15 E HA -0.403 3.902 4.350 -0.074 0.000 0.194 15 E C 2.644 179.156 176.600 -0.148 0.000 0.994 15 E CA 3.207 59.514 56.400 -0.156 0.000 0.801 15 E CB 0.044 29.606 29.700 -0.231 0.000 0.743 15 E HN -0.181 8.001 8.360 -0.297 0.000 0.453 16 L N -1.287 119.778 121.223 -0.262 0.000 2.012 16 L HA -0.448 3.757 4.340 -0.226 0.000 0.210 16 L C 2.245 179.038 176.870 -0.129 0.000 1.073 16 L CA 3.279 57.880 54.840 -0.400 0.000 0.748 16 L CB -0.354 41.027 42.059 -1.130 0.000 0.891 16 L HN 0.313 8.351 8.230 -0.321 0.000 0.431 17 E N -0.285 119.953 120.200 0.064 0.000 2.058 17 E HA -0.356 4.298 4.350 0.507 0.000 0.194 17 E C 2.227 178.931 176.600 0.174 0.000 0.997 17 E CA 3.345 59.901 56.400 0.260 0.000 0.801 17 E CB -0.168 29.635 29.700 0.171 0.000 0.746 17 E HN 0.291 8.478 8.360 0.017 0.183 0.450 18 K N -4.225 116.196 120.400 0.035 0.000 2.504 18 K HA -0.080 4.107 4.320 -0.221 0.000 0.195 18 K C 1.416 178.120 176.600 0.173 0.000 1.036 18 K CA 1.682 57.969 56.287 -0.000 0.000 0.984 18 K CB -0.507 31.947 32.500 -0.076 0.000 0.788 18 K HN 0.079 8.329 8.250 0.001 0.000 0.488 19 E N 0.645 120.947 120.200 0.169 0.000 2.140 19 E HA -0.172 4.205 4.350 0.046 0.000 0.191 19 E C 0.332 177.174 176.600 0.404 0.000 0.973 19 E CA 1.031 57.564 56.400 0.222 0.000 0.829 19 E CB 0.254 30.088 29.700 0.225 0.000 0.781 19 E HN -0.504 7.775 8.360 0.147 0.170 0.466 20 F N 1.399 121.545 119.950 0.328 0.000 2.134 20 F HA -0.224 4.458 4.527 0.258 0.000 0.299 20 F C 1.270 177.230 175.800 0.266 0.000 1.097 20 F CA 3.385 61.480 58.000 0.158 0.000 1.264 20 F CB 0.476 39.401 39.000 -0.124 0.000 1.001 20 F HN 0.222 8.619 8.300 0.435 0.165 0.479 21 H N -2.945 116.202 119.070 0.127 0.000 2.521 21 H HA -0.234 4.334 4.556 0.020 0.000 0.286 21 H C 0.835 176.242 175.328 0.132 0.000 1.034 21 H CA 1.790 57.903 56.048 0.109 0.000 1.278 21 H CB 0.015 29.891 29.762 0.190 0.000 1.386 21 H HN -0.022 8.607 8.280 0.582 0.000 0.567 22 F N 0.411 120.292 119.950 -0.116 0.000 2.118 22 F HA -0.078 4.253 4.527 -0.326 0.000 0.293 22 F C 0.258 175.984 175.800 -0.124 0.000 1.102 22 F CA 2.597 60.489 58.000 -0.179 0.000 1.247 22 F CB 1.560 40.543 39.000 -0.027 0.000 1.017 22 F HN -0.487 7.886 8.300 0.455 0.201 0.475 23 N N -2.134 116.639 118.700 0.122 0.000 2.675 23 N HA 0.242 4.985 4.740 0.004 0.000 0.254 23 N C -0.487 175.011 175.510 -0.019 0.000 1.224 23 N CA -0.167 52.920 53.050 0.062 0.000 0.777 23 N CB 0.553 39.134 38.487 0.157 0.000 1.256 23 N HN 0.064 8.462 8.380 0.209 0.107 0.531 24 R N -0.052 120.260 120.500 -0.314 0.000 2.200 24 R HA -0.242 3.105 4.340 -1.760 -0.063 0.234 24 R C -1.128 175.145 176.300 -0.044 0.000 1.127 24 R CA 2.678 58.378 56.100 -0.666 0.000 0.989 24 R CB 0.154 30.163 30.300 -0.486 0.000 0.869 24 R HN 0.132 8.232 8.270 -0.284 0.000 0.459 25 Y N -3.186 117.182 120.300 0.113 0.000 2.376 25 Y HA 0.078 4.777 4.550 0.248 0.000 0.326 25 Y C -1.301 174.643 175.900 0.073 0.000 0.970 25 Y CA -1.438 56.752 58.100 0.151 0.000 1.248 25 Y CB 1.272 39.785 38.460 0.087 0.000 1.117 25 Y HN -0.665 7.677 8.280 0.178 0.044 0.476 26 I N 0.681 121.346 120.570 0.158 0.000 2.882 26 I HA 0.008 4.228 4.170 0.084 0.000 0.286 26 I C -0.000 176.141 176.117 0.040 0.000 1.139 26 I CA -0.621 60.697 61.300 0.030 0.000 1.379 26 I CB 0.380 38.279 38.000 -0.169 0.000 1.410 26 I HN -0.110 8.152 8.210 0.087 0.000 0.594 27 T N -1.560 113.008 114.554 0.024 0.000 2.926 27 T HA -0.052 4.305 4.350 0.013 0.000 0.307 27 T C 1.103 175.794 174.700 -0.014 0.000 1.059 27 T CA -0.072 62.033 62.100 0.009 0.000 1.122 27 T CB 1.975 70.851 68.868 0.013 0.000 0.972 27 T HN 0.072 8.328 8.240 0.026 0.000 0.545 28 R N 5.482 125.974 120.500 -0.014 0.000 2.096 28 R HA -0.451 3.870 4.340 -0.033 0.000 0.235 28 R C 1.884 178.168 176.300 -0.027 0.000 1.127 28 R CA 4.417 60.504 56.100 -0.023 0.000 0.968 28 R CB 0.073 30.364 30.300 -0.015 0.000 0.861 28 R HN 0.664 8.929 8.270 -0.009 0.000 0.440 29 R N -0.620 119.870 120.500 -0.017 0.000 2.097 29 R HA -0.269 4.061 4.340 -0.016 0.000 0.236 29 R C 2.170 178.456 176.300 -0.022 0.000 1.135 29 R CA 2.795 58.886 56.100 -0.015 0.000 0.934 29 R CB -1.103 29.194 30.300 -0.006 0.000 0.846 29 R HN 0.128 8.385 8.270 -0.012 0.006 0.431 30 R N -1.414 119.074 120.500 -0.021 0.000 2.081 30 R HA -0.243 4.085 4.340 -0.020 0.000 0.235 30 R C 2.383 178.642 176.300 -0.069 0.000 1.131 30 R CA 2.428 58.511 56.100 -0.028 0.000 0.960 30 R CB -0.677 29.622 30.300 -0.003 0.000 0.856 30 R HN 0.071 8.333 8.270 -0.012 0.000 0.436 31 R N -0.471 119.971 120.500 -0.096 0.000 2.081 31 R HA -0.268 3.945 4.340 -0.211 0.000 0.235 31 R C 2.753 178.990 176.300 -0.104 0.000 1.131 31 R CA 3.616 59.624 56.100 -0.152 0.000 0.960 31 R CB -0.253 29.943 30.300 -0.173 0.000 0.856 31 R HN 0.201 8.317 8.270 -0.076 0.108 0.436 32 I N -0.414 120.116 120.570 -0.066 0.000 2.179 32 I HA -0.554 3.589 4.170 -0.045 0.000 0.242 32 I C 1.236 177.327 176.117 -0.042 0.000 1.088 32 I CA 4.508 65.781 61.300 -0.045 0.000 1.357 32 I CB -0.146 37.836 38.000 -0.029 0.000 1.051 32 I HN 0.413 8.480 8.210 -0.057 0.108 0.409 33 D N -0.196 120.181 120.400 -0.039 0.000 2.108 33 D HA -0.351 4.275 4.640 -0.023 0.000 0.190 33 D C 2.117 178.393 176.300 -0.040 0.000 0.995 33 D CA 3.450 57.431 54.000 -0.032 0.000 0.834 33 D CB -0.095 40.689 40.800 -0.026 0.000 0.967 33 D HN -0.072 8.168 8.370 -0.039 0.107 0.446 34 I N 0.011 120.546 120.570 -0.059 0.000 2.113 34 I HA -0.620 3.517 4.170 -0.056 0.000 0.242 34 I C 2.018 178.093 176.117 -0.070 0.000 1.064 34 I CA 3.973 65.229 61.300 -0.073 0.000 1.320 34 I CB -0.115 37.821 38.000 -0.107 0.000 1.028 34 I HN 0.220 8.391 8.210 -0.065 0.000 0.406 35 A N -1.756 121.018 122.820 -0.077 0.000 2.024 35 A HA -0.324 4.080 4.320 -0.068 -0.125 0.220 35 A C 1.948 179.512 177.584 -0.034 0.000 1.164 35 A CA 2.863 54.864 52.037 -0.060 0.000 0.643 35 A CB -0.752 18.214 19.000 -0.057 0.000 0.806 35 A HN 0.412 8.390 8.150 -0.090 0.117 0.451 36 N N -1.226 117.457 118.700 -0.028 0.000 2.176 36 N HA -0.156 4.577 4.740 -0.011 0.000 0.187 36 N C 1.867 177.373 175.510 -0.006 0.000 1.043 36 N CA 2.446 55.488 53.050 -0.014 0.000 0.851 36 N CB -0.010 38.469 38.487 -0.013 0.000 1.018 36 N HN -0.044 8.168 8.380 -0.034 0.148 0.436 37 A N 0.741 123.557 122.820 -0.007 0.000 1.872 37 A HA -0.190 4.136 4.320 0.010 0.000 0.214 37 A C 2.123 179.723 177.584 0.026 0.000 1.187 37 A CA 3.243 55.284 52.037 0.008 0.000 0.614 37 A CB -0.382 18.620 19.000 0.004 0.000 0.826 37 A HN 0.424 8.565 8.150 -0.015 0.000 0.442 38 L N -1.737 119.492 121.223 0.010 0.000 2.046 38 L HA -0.161 4.226 4.340 0.078 0.000 0.208 38 L C -0.294 176.588 176.870 0.019 0.000 1.077 38 L CA 1.776 56.624 54.840 0.013 0.000 0.747 38 L CB 0.806 42.824 42.059 -0.067 0.000 0.896 38 L HN 0.276 8.389 8.230 -0.015 0.108 0.432 39 S N -4.738 110.961 115.700 -0.002 0.000 3.877 39 S HA -0.367 4.300 4.470 -0.003 -0.198 0.520 39 S C -1.736 172.862 174.600 -0.004 0.000 0.778 39 S CA 0.972 59.174 58.200 0.003 0.000 1.362 39 S CB -2.246 60.967 63.200 0.020 0.000 0.850 39 S HN -0.479 7.816 8.310 -0.016 0.006 0.695 40 L N 1.629 122.842 121.223 -0.017 0.000 2.513 40 L HA 0.730 5.316 4.340 0.020 -0.234 0.261 40 L C -1.786 175.082 176.870 -0.004 0.000 0.945 40 L CA -0.934 53.907 54.840 0.001 0.000 0.848 40 L CB 4.702 46.760 42.059 -0.001 0.000 1.334 40 L HN -0.714 7.500 8.230 -0.027 0.000 0.407 41 S N 4.000 119.714 115.700 0.023 0.000 2.579 41 S HA 0.034 4.505 4.470 0.002 0.000 0.275 41 S C 0.944 175.546 174.600 0.003 0.000 1.345 41 S CA 0.181 58.390 58.200 0.015 0.000 1.031 41 S CB 1.290 64.508 63.200 0.030 0.000 0.892 41 S HN 0.042 8.380 8.310 0.046 0.000 0.529 42 E N 3.583 123.779 120.200 -0.008 0.000 2.114 42 E HA -0.391 3.931 4.350 -0.046 0.000 0.199 42 E C 2.267 178.873 176.600 0.010 0.000 1.008 42 E CA 4.480 60.870 56.400 -0.016 0.000 0.810 42 E CB -0.238 29.455 29.700 -0.012 0.000 0.739 42 E HN 0.771 9.127 8.360 -0.006 0.000 0.456 43 R N -1.591 118.927 120.500 0.031 0.000 2.080 43 R HA -0.275 4.097 4.340 0.052 0.000 0.236 43 R C 2.443 178.790 176.300 0.078 0.000 1.137 43 R CA 2.807 58.938 56.100 0.053 0.000 0.943 43 R CB -0.978 29.354 30.300 0.052 0.000 0.846 43 R HN 0.114 8.388 8.270 0.026 0.012 0.431 44 Q N -0.564 119.288 119.800 0.085 0.000 2.020 44 Q HA -0.226 4.201 4.340 0.146 0.000 0.202 44 Q C 2.718 178.806 176.000 0.145 0.000 0.982 44 Q CA 2.836 58.716 55.803 0.128 0.000 0.838 44 Q CB -0.431 28.395 28.738 0.146 0.000 0.899 44 Q HN -0.767 7.437 8.270 0.066 0.106 0.423 45 I N -0.321 120.296 120.570 0.078 0.000 2.286 45 I HA -0.578 3.705 4.170 0.188 0.000 0.248 45 I C 1.510 177.734 176.117 0.179 0.000 1.115 45 I CA 3.935 65.283 61.300 0.080 0.000 1.392 45 I CB -0.407 37.501 38.000 -0.155 0.000 1.065 45 I HN 0.425 8.653 8.210 0.031 0.000 0.418 46 K N 0.851 121.310 120.400 0.099 0.000 2.001 46 K HA -0.409 4.000 4.320 0.148 0.000 0.214 46 K C 2.356 179.090 176.600 0.223 0.000 1.050 46 K CA 3.850 60.227 56.287 0.149 0.000 0.934 46 K CB -0.180 32.385 32.500 0.108 0.000 0.718 46 K HN -0.359 7.924 8.250 0.056 0.000 0.443 47 I N -1.307 119.373 120.570 0.184 0.000 2.208 47 I HA -0.405 3.837 4.170 0.120 0.000 0.245 47 I C 1.872 178.100 176.117 0.185 0.000 1.097 47 I CA 2.856 64.247 61.300 0.151 0.000 1.363 47 I CB -0.549 37.517 38.000 0.110 0.000 1.051 47 I HN -0.365 7.938 8.210 0.154 0.000 0.413 48 W N 0.658 121.979 121.300 0.035 0.000 2.333 48 W HA -0.506 4.067 4.660 -0.145 0.000 0.316 48 W C 1.914 178.429 176.519 -0.008 0.000 1.215 48 W CA 4.508 61.836 57.345 -0.029 0.000 1.278 48 W CB 0.225 29.680 29.460 -0.008 0.000 1.154 48 W HN 0.401 8.706 8.180 0.390 0.109 0.486 49 F N -2.579 117.630 119.950 0.432 0.000 2.186 49 F HA -0.472 4.328 4.527 0.456 0.000 0.299 49 F C 2.418 178.255 175.800 0.062 0.000 1.090 49 F CA 3.411 61.625 58.000 0.357 0.000 1.307 49 F CB -0.509 38.702 39.000 0.352 0.000 1.019 49 F HN 0.360 9.149 8.300 0.993 0.107 0.489 50 Q N -1.128 118.778 119.800 0.177 0.000 2.084 50 Q HA -0.372 3.966 4.340 -0.003 0.000 0.202 50 Q C 2.227 178.196 176.000 -0.052 0.000 0.978 50 Q CA 2.949 58.778 55.803 0.043 0.000 0.844 50 Q CB -0.288 28.502 28.738 0.086 0.000 0.898 50 Q HN 0.315 8.644 8.270 0.275 0.106 0.426 51 N N -1.310 117.326 118.700 -0.107 0.000 2.058 51 N HA -0.286 4.361 4.740 -0.155 0.000 0.191 51 N C 2.146 177.454 175.510 -0.337 0.000 1.037 51 N CA 3.063 55.984 53.050 -0.214 0.000 0.848 51 N CB 0.336 38.651 38.487 -0.286 0.000 1.021 51 N HN -0.047 8.195 8.380 -0.056 0.105 0.422 52 R N 0.411 120.589 120.500 -0.536 0.000 2.113 52 R HA -0.362 3.458 4.340 -0.866 0.000 0.244 52 R C 2.446 178.397 176.300 -0.581 0.000 1.142 52 R CA 2.798 58.392 56.100 -0.844 0.000 0.953 52 R CB -0.432 28.974 30.300 -1.491 0.000 0.860 52 R HN 0.296 8.152 8.270 -0.510 0.108 0.438 53 R N -2.781 117.519 120.500 -0.333 0.000 2.227 53 R HA -0.398 3.925 4.340 -0.028 0.000 0.259 53 R C 1.408 177.625 176.300 -0.138 0.000 1.139 53 R CA 2.707 58.730 56.100 -0.127 0.000 0.969 53 R CB -0.630 29.636 30.300 -0.056 0.000 0.903 53 R HN -0.650 7.441 8.270 -0.290 0.005 0.452 54 M N -2.879 116.621 119.600 -0.166 0.000 2.876 54 M HA 0.175 4.745 4.480 -0.109 -0.156 0.367 54 M C -1.749 174.447 176.300 -0.174 0.000 1.242 54 M CA -1.869 53.351 55.300 -0.133 0.000 0.889 54 M CB -0.622 31.924 32.600 -0.091 0.000 1.353 54 M HN -0.107 7.953 8.290 -0.195 0.113 0.511 55 K N 2.996 123.248 120.400 -0.246 0.000 3.277 55 K HA -0.071 4.110 4.320 -0.231 0.000 0.280 55 K C -0.498 175.988 176.600 -0.190 0.000 1.182 55 K CA -0.733 55.398 56.287 -0.261 0.000 1.219 55 K CB -1.631 30.635 32.500 -0.391 0.000 1.373 55 K HN 0.244 8.186 8.250 -0.291 0.134 0.392 56 S N -0.909 114.708 115.700 -0.140 0.000 3.367 56 S HA -0.361 4.223 4.470 -0.087 -0.166 0.375 56 S C -0.681 173.865 174.600 -0.091 0.000 0.962 56 S CA 1.839 59.978 58.200 -0.101 0.000 1.229 56 S CB -1.414 61.733 63.200 -0.089 0.000 0.905 56 S HN 0.327 8.463 8.310 -0.138 0.091 0.482 57 K N -3.189 117.153 120.400 -0.095 0.000 2.804 57 K HA -0.103 4.185 4.320 -0.055 0.000 0.187 57 K C -0.115 176.442 176.600 -0.072 0.000 2.305 57 K CA 0.877 57.121 56.287 -0.072 0.000 1.426 57 K CB 0.878 33.337 32.500 -0.069 0.000 2.580 57 K HN -0.054 8.098 8.250 -0.111 0.031 0.527 58 K N 1.535 121.868 120.400 -0.112 0.000 3.226 58 K HA -0.047 4.239 4.320 -0.056 0.000 0.268 58 K C -1.015 175.529 176.600 -0.094 0.000 1.217 58 K CA -0.083 56.141 56.287 -0.104 0.000 1.242 58 K CB -0.486 31.911 32.500 -0.172 0.000 1.389 58 K HN -0.294 7.865 8.250 -0.152 0.000 0.406 59 D N -1.103 119.254 120.400 -0.071 0.000 2.714 59 D HA 0.164 4.769 4.640 -0.057 0.000 0.136 59 D C -0.198 176.077 176.300 -0.042 0.000 1.483 59 D CA 0.785 54.747 54.000 -0.064 0.000 1.530 59 D CB 1.576 42.324 40.800 -0.087 0.000 1.795 59 D HN -0.310 7.913 8.370 -0.064 0.109 0.226 60 R N 1.586 122.058 120.500 -0.047 0.000 4.138 60 R HA 0.207 4.526 4.340 -0.035 0.000 0.206 60 R C -0.232 176.044 176.300 -0.041 0.000 1.667 60 R CA -0.832 55.242 56.100 -0.042 0.000 1.481 60 R CB -1.240 29.031 30.300 -0.047 0.000 1.388 60 R HN 0.180 8.416 8.270 -0.056 0.000 0.776 61 T N 5.161 119.698 114.554 -0.029 0.000 3.859 61 T HA -0.113 4.337 4.350 -0.037 -0.123 0.251 61 T C -0.945 173.739 174.700 -0.027 0.000 1.079 61 T CA -0.106 61.978 62.100 -0.026 0.000 1.151 61 T CB -0.858 68.004 68.868 -0.010 0.000 1.173 61 T HN 0.183 8.345 8.240 -0.023 0.065 0.885 62 L N 7.019 128.219 121.223 -0.038 0.000 2.745 62 L HA -0.288 4.035 4.340 -0.029 0.000 0.273 62 L C -0.483 176.371 176.870 -0.027 0.000 1.156 62 L CA 1.427 56.247 54.840 -0.034 0.000 0.982 62 L CB 0.328 42.360 42.059 -0.044 0.000 1.295 62 L HN 0.196 8.345 8.230 -0.049 0.051 0.483 63 D N 6.026 126.415 120.400 -0.018 0.000 2.686 63 D HA -0.404 4.230 4.640 -0.009 0.000 0.235 63 D C -0.961 175.333 176.300 -0.011 0.000 1.160 63 D CA 1.226 55.218 54.000 -0.013 0.000 0.645 63 D CB -0.802 39.990 40.800 -0.013 0.000 1.039 63 D HN 0.613 8.973 8.370 -0.017 0.000 0.423 64 S N -6.175 109.519 115.700 -0.010 0.000 3.358 64 S HA -0.403 4.127 4.470 -0.005 -0.063 0.309 64 S C 0.089 174.685 174.600 -0.008 0.000 1.247 64 S CA 1.598 59.795 58.200 -0.006 0.000 0.961 64 S CB -0.919 62.281 63.200 -0.000 0.000 1.074 64 S HN 0.133 8.375 8.310 -0.011 0.062 0.625 65 S N 2.020 117.709 115.700 -0.019 0.000 2.592 65 S HA 0.261 4.724 4.470 -0.013 0.000 0.271 65 S C -1.485 173.095 174.600 -0.033 0.000 1.326 65 S CA -0.646 57.539 58.200 -0.025 0.000 1.024 65 S CB 0.573 63.750 63.200 -0.039 0.000 0.921 65 S HN -0.022 8.082 8.310 -0.023 0.193 0.527 66 P HA 0.228 4.650 4.420 0.003 0.000 0.252 66 P C -0.876 176.338 177.300 -0.143 0.000 1.727 66 P CA -0.695 62.400 63.100 -0.009 0.000 1.134 66 P CB -1.087 30.656 31.700 0.073 0.000 1.876 67 E N 4.015 124.109 120.200 -0.177 0.000 2.209 67 E HA -0.412 3.701 4.350 -0.395 0.000 0.196 67 E C -0.554 175.762 176.600 -0.473 0.000 0.993 67 E CA 1.504 57.717 56.400 -0.311 0.000 0.819 67 E CB 0.225 29.830 29.700 -0.158 0.000 0.745 67 E HN -0.299 7.958 8.360 -0.101 0.042 0.477 68 H N 0.000 119.061 119.070 -0.015 0.000 2.539 68 H HA 0.000 4.546 4.556 -0.017 0.000 0.296 68 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 68 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 68 H HN 0.000 8.225 8.280 -0.031 0.036 0.496