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 2sn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLVKKSD GcKYGcLKLG ENEGcDTECK AKNQGGSYGY cYAFAcWCEG DATA SEQUENCE LPESTPTYPL PNKSc 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 K HA 0.000 4.284 4.320 -0.061 0.000 0.191 1 K C 0.000 176.513 176.600 -0.145 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 1 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 2 E N 0.930 121.013 120.200 -0.195 0.000 2.369 2 E HA 1.033 5.241 4.350 -0.449 -0.127 0.270 2 E C -1.527 174.626 176.600 -0.745 0.000 0.909 2 E CA -1.632 54.505 56.400 -0.438 0.000 0.775 2 E CB 3.715 33.280 29.700 -0.226 0.000 1.270 2 E HN 0.148 8.438 8.360 -0.116 0.000 0.445 3 G N -1.257 106.662 108.800 -1.468 0.000 2.333 3 G HA2 0.087 2.621 3.960 -2.376 0.000 0.288 3 G HA3 0.087 3.599 3.960 -0.747 0.000 0.288 3 G C -2.711 171.437 174.900 -1.254 0.000 1.286 3 G CA 0.263 44.371 45.100 -1.654 0.000 0.865 3 G HN -0.195 7.430 8.290 -1.108 0.000 0.506 4 Y N -0.006 120.065 120.300 -0.381 0.000 2.335 4 Y HA 0.106 4.738 4.550 -0.097 -0.140 0.331 4 Y C 0.841 176.714 175.900 -0.044 0.000 1.094 4 Y CA 0.982 59.043 58.100 -0.066 0.000 1.253 4 Y CB 0.198 38.739 38.460 0.134 0.000 1.203 4 Y HN 0.181 8.430 8.280 -0.051 0.000 0.508 5 L N 1.967 123.255 121.223 0.109 0.000 2.482 5 L HA -0.084 4.277 4.340 0.036 0.000 0.273 5 L C -0.583 176.490 176.870 0.338 0.000 1.228 5 L CA 0.923 55.827 54.840 0.107 0.000 0.827 5 L CB 0.502 42.493 42.059 -0.113 0.000 1.099 5 L HN -0.036 8.227 8.230 0.055 0.000 0.494 6 V N 0.131 120.248 119.914 0.339 0.000 2.888 6 V HA 0.186 4.600 4.120 0.315 -0.105 0.309 6 V C -1.667 174.579 176.094 0.253 0.000 1.114 6 V CA -2.452 60.029 62.300 0.302 0.000 0.940 6 V CB 4.028 36.008 31.823 0.262 0.000 1.021 6 V HN 0.080 8.447 8.190 0.294 0.000 0.426 7 K N 6.455 126.893 120.400 0.063 0.000 2.249 7 K HA 0.181 4.531 4.320 0.050 0.000 0.280 7 K C 0.463 177.076 176.600 0.021 0.000 1.033 7 K CA -0.528 55.743 56.287 -0.026 0.000 0.946 7 K CB 0.718 33.084 32.500 -0.223 0.000 1.005 7 K HN 0.534 8.774 8.250 -0.018 0.000 0.469 8 K N 5.928 126.348 120.400 0.034 0.000 2.211 8 K HA -0.295 4.041 4.320 0.026 0.000 0.203 8 K C 0.790 177.393 176.600 0.005 0.000 1.050 8 K CA 2.875 59.176 56.287 0.024 0.000 0.945 8 K CB -0.161 32.356 32.500 0.029 0.000 0.732 8 K HN 0.618 8.899 8.250 0.051 0.000 0.451 9 S N -1.196 114.499 115.700 -0.008 0.000 2.355 9 S HA -0.279 4.186 4.470 -0.008 0.000 0.222 9 S C 0.333 174.923 174.600 -0.017 0.000 1.031 9 S CA 2.531 60.721 58.200 -0.015 0.000 0.993 9 S CB -0.157 63.027 63.200 -0.026 0.000 0.859 9 S HN 0.192 8.497 8.310 -0.009 0.000 0.453 10 D N -0.931 119.453 120.400 -0.026 0.000 2.500 10 D HA 0.027 4.660 4.640 -0.013 0.000 0.218 10 D C 0.377 176.678 176.300 0.003 0.000 1.140 10 D CA -0.521 53.469 54.000 -0.018 0.000 0.830 10 D CB -0.405 40.375 40.800 -0.033 0.000 1.055 10 D HN -0.736 7.606 8.370 -0.047 0.000 0.512 11 G N 0.178 108.987 108.800 0.015 0.000 2.162 11 G HA2 -0.480 3.554 3.960 0.052 0.000 0.260 11 G HA3 -0.480 3.681 3.960 0.046 -0.173 0.260 11 G C -0.507 174.479 174.900 0.143 0.000 0.976 11 G CA 0.927 46.060 45.100 0.055 0.000 0.655 11 G HN 0.004 8.295 8.290 0.001 0.000 0.533 12 c N -0.343 118.297 118.600 0.067 0.000 2.351 12 c HA 0.258 4.912 4.570 0.139 0.000 0.359 12 c C 0.108 174.195 174.090 -0.005 0.000 1.193 12 c CA -1.895 54.463 56.329 0.048 0.000 2.270 12 c CB 1.389 43.874 42.510 -0.041 0.000 2.369 12 c HN -0.170 8.332 8.230 -0.002 -0.273 0.553 13 K N -0.608 119.724 120.400 -0.114 0.000 2.230 13 K HA 0.198 4.777 4.320 0.076 -0.213 0.253 13 K C -0.087 176.487 176.600 -0.044 0.000 1.008 13 K CA 0.207 56.446 56.287 -0.081 0.000 0.910 13 K CB 0.826 33.154 32.500 -0.287 0.000 0.994 13 K HN 0.283 8.376 8.250 -0.262 0.000 0.495 14 Y N -0.781 119.517 120.300 -0.004 0.000 2.452 14 Y HA -0.025 4.531 4.550 0.009 0.000 0.348 14 Y C 0.177 176.090 175.900 0.021 0.000 0.985 14 Y CA -0.063 58.045 58.100 0.014 0.000 1.214 14 Y CB 0.431 38.908 38.460 0.028 0.000 1.136 14 Y HN 0.372 8.848 8.280 0.327 0.000 0.523 15 G N 2.891 111.759 108.800 0.113 0.000 2.503 15 G HA2 0.203 4.429 3.960 0.105 0.000 0.257 15 G HA3 0.203 4.200 3.960 0.061 0.000 0.257 15 G C -1.299 173.686 174.900 0.141 0.000 1.214 15 G CA -0.524 44.637 45.100 0.102 0.000 0.839 15 G HN 0.149 8.485 8.290 0.077 0.000 0.559 16 c N -0.199 118.500 118.600 0.166 0.000 3.239 16 c HA 0.321 4.969 4.570 0.131 0.000 0.317 16 c C -1.352 172.878 174.090 0.234 0.000 1.310 16 c CA -1.751 54.674 56.329 0.160 0.000 1.371 16 c CB 2.609 45.200 42.510 0.135 0.000 1.714 16 c HN -0.013 8.215 8.230 0.200 0.121 0.473 17 L N -1.028 120.307 121.223 0.187 0.000 2.500 17 L HA 0.131 4.709 4.340 0.396 0.000 0.219 17 L C -0.047 176.942 176.870 0.199 0.000 1.057 17 L CA 0.887 55.870 54.840 0.239 0.000 0.854 17 L CB 0.726 42.865 42.059 0.134 0.000 1.078 17 L HN 0.411 8.721 8.230 0.134 0.000 0.480 18 K N 0.366 120.831 120.400 0.109 0.000 2.268 18 K HA 0.067 4.426 4.320 0.065 0.000 0.276 18 K C -1.384 175.222 176.600 0.010 0.000 1.080 18 K CA -1.176 55.147 56.287 0.059 0.000 0.910 18 K CB -0.119 32.412 32.500 0.051 0.000 1.163 18 K HN -0.407 7.902 8.250 0.099 0.000 0.465 19 L N 3.091 124.278 121.223 -0.060 0.000 2.456 19 L HA -0.425 3.933 4.340 -0.135 -0.100 0.272 19 L C 1.042 177.885 176.870 -0.043 0.000 1.189 19 L CA 0.803 55.560 54.840 -0.138 0.000 0.846 19 L CB -0.139 41.754 42.059 -0.278 0.000 1.111 19 L HN 0.133 8.325 8.230 -0.063 0.000 0.475 20 G N 2.706 111.514 108.800 0.014 0.000 2.481 20 G HA2 -0.354 3.651 3.960 0.076 0.000 0.230 20 G HA3 -0.354 3.607 3.960 0.002 0.000 0.230 20 G C -1.702 173.255 174.900 0.094 0.000 1.210 20 G CA -0.677 44.452 45.100 0.048 0.000 0.936 20 G HN 0.392 8.614 8.290 0.069 0.111 0.583 21 E N 3.375 123.613 120.200 0.062 0.000 2.529 21 E HA -0.364 4.060 4.350 0.124 0.000 0.259 21 E C -0.958 175.688 176.600 0.077 0.000 0.966 21 E CA 1.565 58.020 56.400 0.091 0.000 0.937 21 E CB 0.240 29.995 29.700 0.092 0.000 0.923 21 E HN 0.079 8.458 8.360 0.030 0.000 0.468 22 N N 6.544 125.285 118.700 0.068 0.000 2.616 22 N HA 0.035 4.806 4.740 0.051 0.000 0.281 22 N C -0.331 175.195 175.510 0.026 0.000 1.145 22 N CA -0.178 52.902 53.050 0.050 0.000 0.919 22 N CB 1.348 39.872 38.487 0.062 0.000 1.509 22 N HN 0.222 8.639 8.380 0.062 0.000 0.537 23 E N 5.895 126.114 120.200 0.032 0.000 2.106 23 E HA -0.271 4.096 4.350 0.027 0.000 0.192 23 E C 1.542 178.147 176.600 0.008 0.000 0.984 23 E CA 2.603 59.017 56.400 0.024 0.000 0.806 23 E CB -0.041 29.679 29.700 0.033 0.000 0.750 23 E HN 0.389 8.771 8.360 0.038 0.000 0.458 24 G N -0.692 108.117 108.800 0.015 0.000 2.418 24 G HA2 -0.300 3.666 3.960 0.010 0.000 0.217 24 G HA3 -0.300 3.678 3.960 0.030 0.000 0.217 24 G C 0.995 175.881 174.900 -0.023 0.000 1.158 24 G CA 1.870 46.977 45.100 0.011 0.000 0.771 24 G HN -0.350 8.136 8.290 0.025 -0.181 0.545 25 c N 2.056 120.640 118.600 -0.026 0.000 2.446 25 c HA -0.192 4.319 4.570 -0.099 0.000 0.277 25 c C 1.735 175.746 174.090 -0.131 0.000 1.275 25 c CA 2.617 58.899 56.329 -0.078 0.000 1.727 25 c CB -2.068 40.416 42.510 -0.045 0.000 2.010 25 c HN -0.206 8.310 8.230 0.007 -0.282 0.486 26 D N -0.566 119.763 120.400 -0.117 0.000 2.144 26 D HA -0.233 4.350 4.640 -0.224 -0.077 0.200 26 D C 1.825 178.076 176.300 -0.081 0.000 0.978 26 D CA 3.521 57.434 54.000 -0.144 0.000 0.833 26 D CB -0.225 40.499 40.800 -0.126 0.000 0.961 26 D HN 0.063 8.370 8.370 -0.104 0.000 0.470 27 T N 1.319 115.841 114.554 -0.053 0.000 2.737 27 T HA -0.347 3.991 4.350 -0.020 0.000 0.265 27 T C 1.453 176.111 174.700 -0.070 0.000 1.038 27 T CA 4.209 66.286 62.100 -0.037 0.000 1.144 27 T CB -0.139 68.718 68.868 -0.017 0.000 0.866 27 T HN -0.415 7.764 8.240 -0.051 0.030 0.434 28 E N 0.656 120.787 120.200 -0.114 0.000 2.150 28 E HA -0.214 4.062 4.350 -0.125 0.000 0.193 28 E C 2.600 179.081 176.600 -0.199 0.000 0.985 28 E CA 2.557 58.847 56.400 -0.183 0.000 0.814 28 E CB -0.246 29.252 29.700 -0.336 0.000 0.752 28 E HN -0.594 7.704 8.360 -0.104 0.000 0.466 29 C N 0.440 119.626 119.300 -0.190 0.000 2.432 29 C HA -0.288 4.051 4.460 -0.202 0.000 0.277 29 C C 1.899 176.826 174.990 -0.105 0.000 1.249 29 C CA 3.971 62.887 59.018 -0.170 0.000 1.725 29 C CB -1.222 26.407 27.740 -0.185 0.000 2.028 29 C HN -0.049 8.045 8.230 -0.228 0.000 0.477 30 K N -2.772 117.587 120.400 -0.068 0.000 2.296 30 K HA -0.039 4.467 4.320 -0.019 -0.198 0.200 30 K C 0.346 176.928 176.600 -0.029 0.000 1.048 30 K CA 1.062 57.332 56.287 -0.028 0.000 0.966 30 K CB 0.246 32.746 32.500 0.000 0.000 0.754 30 K HN -0.159 8.050 8.250 -0.068 0.000 0.466 31 A N 0.594 123.389 122.820 -0.041 0.000 2.520 31 A HA -0.098 4.212 4.320 -0.017 0.000 0.235 31 A C 0.366 177.934 177.584 -0.026 0.000 1.065 31 A CA 0.391 52.410 52.037 -0.029 0.000 0.764 31 A CB 0.612 19.593 19.000 -0.032 0.000 1.002 31 A HN -0.654 7.286 8.150 -0.065 0.171 0.502 32 K N 1.827 122.219 120.400 -0.015 0.000 2.362 32 K HA -0.307 4.004 4.320 -0.015 0.000 0.200 32 K C 0.788 177.381 176.600 -0.013 0.000 1.046 32 K CA 2.072 58.351 56.287 -0.013 0.000 0.952 32 K CB -0.446 32.050 32.500 -0.006 0.000 0.753 32 K HN 0.493 8.737 8.250 -0.010 0.000 0.466 33 N N -3.035 115.659 118.700 -0.010 0.000 2.635 33 N HA -0.257 4.482 4.740 -0.001 0.000 0.191 33 N C 0.002 175.503 175.510 -0.015 0.000 1.155 33 N CA 1.959 55.007 53.050 -0.005 0.000 0.927 33 N CB -0.683 37.809 38.487 0.008 0.000 0.976 33 N HN 0.015 8.346 8.380 -0.011 0.043 0.448 34 Q N -2.807 116.974 119.800 -0.033 0.000 2.599 34 Q HA 0.219 4.533 4.340 -0.043 0.000 0.229 34 Q C 0.056 176.026 176.000 -0.051 0.000 0.800 34 Q CA 0.239 56.011 55.803 -0.052 0.000 0.937 34 Q CB 2.666 31.351 28.738 -0.089 0.000 1.285 34 Q HN -0.566 7.531 8.270 -0.028 0.156 0.600 35 G N 0.381 109.155 108.800 -0.044 0.000 2.136 35 G HA2 -0.357 3.588 3.960 -0.025 0.000 0.242 35 G HA3 -0.357 3.586 3.960 -0.027 0.000 0.242 35 G C -0.243 174.636 174.900 -0.036 0.000 0.989 35 G CA 0.211 45.291 45.100 -0.033 0.000 0.682 35 G HN 0.503 8.667 8.290 -0.044 0.100 0.522 36 G N -1.220 107.549 108.800 -0.052 0.000 2.588 36 G HA2 0.230 4.297 3.960 -0.043 0.000 0.281 36 G HA3 0.230 4.143 3.960 -0.077 0.000 0.281 36 G C -0.546 174.352 174.900 -0.004 0.000 1.236 36 G CA -1.030 44.042 45.100 -0.047 0.000 0.969 36 G HN -0.583 7.614 8.290 -0.068 0.052 0.504 37 S N 0.639 116.355 115.700 0.027 0.000 2.468 37 S HA -0.011 4.498 4.470 0.065 0.000 0.226 37 S C -1.064 173.649 174.600 0.188 0.000 1.051 37 S CA 2.001 60.252 58.200 0.085 0.000 0.943 37 S CB 1.594 64.843 63.200 0.081 0.000 0.810 37 S HN 0.512 8.719 8.310 0.015 0.112 0.509 38 Y N -0.392 119.925 120.300 0.028 0.000 2.424 38 Y HA 0.244 4.990 4.550 0.062 -0.158 0.323 38 Y C -2.580 173.380 175.900 0.101 0.000 1.174 38 Y CA -0.067 58.083 58.100 0.082 0.000 1.060 38 Y CB 3.201 41.734 38.460 0.123 0.000 1.314 38 Y HN -0.831 7.563 8.280 0.190 0.000 0.439 39 G N 4.005 112.510 108.800 -0.491 0.000 2.533 39 G HA2 0.751 4.584 3.960 -0.357 0.000 0.304 39 G HA3 0.751 4.526 3.960 -0.308 0.000 0.304 39 G C -2.572 172.106 174.900 -0.369 0.000 1.263 39 G CA -1.123 43.736 45.100 -0.401 0.000 0.964 39 G HN -0.054 8.231 8.290 -0.395 -0.233 0.479 40 Y N -5.499 114.679 120.300 -0.202 0.000 2.725 40 Y HA 0.360 4.813 4.550 -0.163 0.000 0.333 40 Y C -2.790 173.138 175.900 0.046 0.000 1.242 40 Y CA -2.187 55.848 58.100 -0.108 0.000 1.059 40 Y CB 1.514 39.931 38.460 -0.072 0.000 1.306 40 Y HN 0.180 8.186 8.280 -0.455 0.000 0.454 41 c N 0.897 119.642 118.600 0.241 0.000 2.285 41 c HA 0.446 5.231 4.570 0.151 -0.125 0.335 41 c C -1.666 172.548 174.090 0.207 0.000 1.267 41 c CA -1.777 54.650 56.329 0.162 0.000 1.762 41 c CB -0.581 41.980 42.510 0.085 0.000 2.365 41 c HN 0.427 8.837 8.230 0.299 0.000 0.527 42 Y N 8.328 128.675 120.300 0.078 0.000 2.346 42 Y HA 0.073 4.597 4.550 -0.043 0.000 0.332 42 Y C -1.273 174.650 175.900 0.038 0.000 0.985 42 Y CA -0.638 57.473 58.100 0.018 0.000 1.112 42 Y CB 1.877 40.290 38.460 -0.078 0.000 1.170 42 Y HN 0.886 9.339 8.280 0.288 0.000 0.447 43 A N 7.726 130.247 122.820 -0.499 0.000 2.783 43 A HA -0.337 3.610 4.320 -0.623 0.000 0.292 43 A C -1.040 176.460 177.584 -0.141 0.000 1.495 43 A CA 1.410 53.230 52.037 -0.360 0.000 0.787 43 A CB -1.915 17.055 19.000 -0.051 0.000 1.017 43 A HN 0.958 8.512 8.150 -0.994 0.000 0.516 44 F N -9.692 110.267 119.950 0.014 0.000 2.926 44 F HA -0.478 4.205 4.527 0.023 -0.142 0.288 44 F C -1.352 174.467 175.800 0.031 0.000 0.756 44 F CA 0.522 58.531 58.000 0.015 0.000 1.292 44 F CB -2.847 36.140 39.000 -0.022 0.000 1.482 44 F HN 0.010 7.885 8.300 -0.698 0.006 0.400 45 A N -3.256 119.679 122.820 0.192 0.000 2.556 45 A HA 0.732 5.360 4.320 0.175 -0.203 0.294 45 A C -1.820 175.968 177.584 0.339 0.000 1.091 45 A CA -1.642 50.520 52.037 0.209 0.000 0.704 45 A CB 3.617 22.621 19.000 0.006 0.000 1.300 45 A HN -0.289 7.802 8.150 0.199 0.179 0.406 46 c N 1.030 119.801 118.600 0.286 0.000 2.566 46 c HA 0.431 5.268 4.570 0.139 -0.184 0.393 46 c C -0.410 173.800 174.090 0.201 0.000 1.309 46 c CA 0.664 57.099 56.329 0.177 0.000 1.801 46 c CB -1.187 41.347 42.510 0.041 0.000 2.493 46 c HN 0.526 8.904 8.230 0.248 0.000 0.575 47 W N 5.626 126.792 121.300 -0.224 0.000 2.496 47 W HA 0.290 4.791 4.660 -0.480 -0.129 0.327 47 W C -2.403 173.794 176.519 -0.537 0.000 1.086 47 W CA -1.489 55.559 57.345 -0.495 0.000 1.222 47 W CB 3.141 32.138 29.460 -0.772 0.000 1.304 47 W HN 1.074 9.261 8.180 0.010 0.000 0.547 48 C N 7.732 126.534 119.300 -0.831 0.000 2.481 48 C HA 0.454 4.809 4.460 -0.378 -0.122 0.324 48 C C -2.001 172.659 174.990 -0.550 0.000 1.170 48 C CA -1.722 56.984 59.018 -0.520 0.000 1.361 48 C CB 2.344 29.857 27.740 -0.377 0.000 1.977 48 C HN 0.651 8.020 8.230 -1.436 0.000 0.459 49 E N 5.848 125.918 120.200 -0.216 0.000 2.214 49 E HA 0.236 4.511 4.350 -0.125 0.000 0.274 49 E C 0.108 176.689 176.600 -0.032 0.000 0.977 49 E CA -0.992 55.373 56.400 -0.058 0.000 0.827 49 E CB 2.155 31.964 29.700 0.182 0.000 1.130 49 E HN 0.131 8.422 8.360 -0.115 0.000 0.394 50 G N 0.610 109.390 108.800 -0.033 0.000 2.160 50 G HA2 -0.413 3.540 3.960 -0.013 0.000 0.244 50 G HA3 -0.413 3.550 3.960 0.005 0.000 0.244 50 G C -0.132 174.740 174.900 -0.048 0.000 1.022 50 G CA 0.108 45.196 45.100 -0.020 0.000 0.741 50 G HN 0.649 8.927 8.290 -0.019 0.000 0.508 51 L N 0.116 121.284 121.223 -0.091 0.000 2.439 51 L HA 0.003 4.296 4.340 -0.078 0.000 0.269 51 L C -1.933 174.900 176.870 -0.062 0.000 1.179 51 L CA -1.401 53.385 54.840 -0.090 0.000 0.828 51 L CB -0.161 41.819 42.059 -0.132 0.000 1.106 51 L HN 0.297 8.350 8.230 -0.111 0.111 0.467 52 P HA 0.059 4.459 4.420 -0.033 0.000 0.271 52 P C 0.216 177.491 177.300 -0.042 0.000 1.218 52 P CA -1.015 62.063 63.100 -0.037 0.000 0.780 52 P CB 0.738 32.421 31.700 -0.028 0.000 0.901 53 E N 1.727 121.908 120.200 -0.033 0.000 2.160 53 E HA -0.369 3.957 4.350 -0.039 0.000 0.195 53 E C 1.687 178.269 176.600 -0.029 0.000 0.991 53 E CA 3.551 59.932 56.400 -0.032 0.000 0.810 53 E CB -0.445 29.241 29.700 -0.023 0.000 0.742 53 E HN 0.536 8.880 8.360 -0.027 0.000 0.466 54 S N -3.116 112.569 115.700 -0.025 0.000 2.522 54 S HA -0.109 4.349 4.470 -0.019 0.000 0.227 54 S C 0.167 174.754 174.600 -0.022 0.000 0.986 54 S CA 1.273 59.461 58.200 -0.020 0.000 0.929 54 S CB 0.026 63.217 63.200 -0.016 0.000 0.769 54 S HN -0.206 8.052 8.310 -0.025 0.037 0.529 55 T N 5.731 120.267 114.554 -0.030 0.000 2.780 55 T HA 0.321 4.659 4.350 -0.020 0.000 0.294 55 T C -2.053 172.628 174.700 -0.031 0.000 0.949 55 T CA -0.738 61.343 62.100 -0.031 0.000 1.074 55 T CB 0.558 69.399 68.868 -0.045 0.000 0.910 55 T HN -0.595 7.489 8.240 -0.036 0.134 0.501 56 P HA 0.085 4.496 4.420 -0.016 0.000 0.271 56 P C -0.958 176.341 177.300 -0.002 0.000 1.216 56 P CA -0.414 62.682 63.100 -0.007 0.000 0.771 56 P CB 0.404 32.110 31.700 0.009 0.000 0.864 57 T N -1.553 112.998 114.554 -0.005 0.000 2.938 57 T HA 0.230 4.669 4.350 0.045 -0.062 0.285 57 T C -1.382 173.373 174.700 0.093 0.000 1.028 57 T CA -2.492 59.626 62.100 0.030 0.000 1.005 57 T CB 2.881 71.722 68.868 -0.044 0.000 1.157 57 T HN -0.217 8.018 8.240 -0.008 0.000 0.550 58 Y N 2.059 122.400 120.300 0.069 0.000 2.425 58 Y HA 0.020 4.605 4.550 0.058 0.000 0.331 58 Y C -1.389 174.559 175.900 0.081 0.000 1.157 58 Y CA -0.772 57.377 58.100 0.083 0.000 1.372 58 Y CB 0.677 39.209 38.460 0.119 0.000 1.253 58 Y HN -0.029 8.449 8.280 0.331 0.000 0.536 59 P HA 0.099 3.852 4.420 -1.112 0.000 0.286 59 P C -1.421 175.679 177.300 -0.333 0.000 1.261 59 P CA -1.197 61.351 63.100 -0.920 0.000 0.821 59 P CB 1.334 32.534 31.700 -0.833 0.000 1.013 60 L N 2.280 123.366 121.223 -0.228 0.000 2.313 60 L HA 0.321 4.618 4.340 -0.071 0.000 0.282 60 L C -0.251 176.561 176.870 -0.097 0.000 1.092 60 L CA -2.760 52.022 54.840 -0.096 0.000 0.831 60 L CB 0.598 42.638 42.059 -0.032 0.000 1.159 60 L HN 0.355 8.430 8.230 -0.258 0.000 0.442 61 P HA 0.055 4.433 4.420 -0.070 0.000 0.223 61 P C -0.545 176.730 177.300 -0.042 0.000 1.151 61 P CA 1.944 65.008 63.100 -0.059 0.000 0.787 61 P CB -0.182 31.491 31.700 -0.045 0.000 0.788 62 N N -3.034 115.646 118.700 -0.033 0.000 2.309 62 N HA -0.174 4.555 4.740 -0.019 0.000 0.182 62 N C -0.049 175.449 175.510 -0.020 0.000 1.018 62 N CA 1.143 54.180 53.050 -0.022 0.000 0.876 62 N CB 0.093 38.571 38.487 -0.015 0.000 0.972 62 N HN 0.159 8.506 8.380 -0.032 0.014 0.434 63 K N -1.218 119.167 120.400 -0.025 0.000 2.616 63 K HA 0.183 4.494 4.320 -0.014 0.000 0.255 63 K C -1.854 174.734 176.600 -0.019 0.000 0.995 63 K CA -0.374 55.904 56.287 -0.016 0.000 0.860 63 K CB 2.287 34.782 32.500 -0.007 0.000 1.264 63 K HN -0.625 7.525 8.250 -0.038 0.077 0.451 64 S N 4.396 120.087 115.700 -0.015 0.000 2.586 64 S HA 0.192 4.646 4.470 -0.026 0.000 0.274 64 S C -0.391 174.226 174.600 0.027 0.000 1.281 64 S CA -0.366 57.831 58.200 -0.006 0.000 1.035 64 S CB 1.513 64.706 63.200 -0.011 0.000 0.962 64 S HN -0.073 8.232 8.310 -0.009 0.000 0.512 65 c N 0.000 118.645 118.600 0.076 0.000 0.000 65 c HA 0.000 4.792 4.570 0.057 -0.187 0.000 65 c CA 0.000 56.379 56.329 0.083 0.000 0.000 65 c CB 0.000 42.608 42.510 0.163 0.000 0.000 65 c HN 0.000 8.288 8.230 0.097 0.000 0.000