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 1ate_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEKcTKPNE QWTKcGGcEG TcAQKIVPcT REcKPPRcEc IASAGFVRDA DATA SEQUENCE QGNcIKFEDc PK 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 E HA 0.000 4.352 4.350 0.003 0.000 0.291 1 E C 0.000 176.592 176.600 -0.013 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 A N 1.011 123.824 122.820 -0.010 0.000 3.106 2 A HA 0.262 4.534 4.320 -0.080 0.000 0.227 2 A C -1.503 176.055 177.584 -0.044 0.000 0.920 2 A CA -0.031 51.970 52.037 -0.059 0.000 1.088 2 A CB 0.425 19.372 19.000 -0.088 0.000 1.233 2 A HN -0.347 7.812 8.150 0.015 0.000 0.503 3 E N 0.420 120.617 120.200 -0.006 0.000 2.014 3 E HA 0.002 4.400 4.350 0.079 0.000 0.275 3 E C -0.141 176.462 176.600 0.006 0.000 0.997 3 E CA -0.121 56.299 56.400 0.033 0.000 0.804 3 E CB -0.260 29.467 29.700 0.045 0.000 1.090 3 E HN -0.015 8.341 8.360 -0.006 0.000 0.401 4 K N 1.929 122.330 120.400 0.002 0.000 2.397 4 K HA 0.129 4.432 4.320 -0.028 0.000 0.202 4 K C -0.925 175.701 176.600 0.043 0.000 1.022 4 K CA -0.178 56.098 56.287 -0.017 0.000 1.141 4 K CB -0.144 32.293 32.500 -0.105 0.000 0.857 4 K HN 0.273 8.542 8.250 0.030 0.000 0.514 5 c N -0.529 118.114 118.600 0.072 0.000 2.358 5 c HA 0.157 4.768 4.570 0.070 0.000 0.354 5 c C 1.069 175.179 174.090 0.034 0.000 1.183 5 c CA -0.757 55.611 56.329 0.066 0.000 2.150 5 c CB 0.686 43.239 42.510 0.072 0.000 2.361 5 c HN -0.315 7.878 8.230 0.077 0.083 0.535 6 T N 0.462 115.030 114.554 0.024 0.000 3.234 6 T HA -0.057 4.303 4.350 0.017 0.000 0.235 6 T C 0.175 174.881 174.700 0.010 0.000 0.971 6 T CA 0.406 62.516 62.100 0.016 0.000 1.292 6 T CB 0.181 69.057 68.868 0.013 0.000 0.994 6 T HN 0.064 8.319 8.240 0.025 0.000 0.412 7 K N 2.237 122.639 120.400 0.004 0.000 2.542 7 K HA -0.031 4.291 4.320 0.003 0.000 0.276 7 K C -1.641 174.953 176.600 -0.010 0.000 0.963 7 K CA -0.593 55.692 56.287 -0.003 0.000 0.975 7 K CB 0.109 32.602 32.500 -0.012 0.000 0.901 7 K HN -0.020 8.233 8.250 0.005 0.000 0.506 8 P HA -0.059 4.375 4.420 0.023 0.000 0.273 8 P C -0.337 176.928 177.300 -0.059 0.000 1.250 8 P CA -0.343 62.762 63.100 0.009 0.000 0.793 8 P CB 0.762 32.489 31.700 0.045 0.000 1.011 9 N N -3.871 114.768 118.700 -0.101 0.000 3.721 9 N HA -0.517 3.549 4.740 -1.123 0.000 0.208 9 N C -0.279 174.936 175.510 -0.492 0.000 0.203 9 N CA 2.468 55.216 53.050 -0.503 0.000 2.712 9 N CB -1.464 36.865 38.487 -0.263 0.000 1.282 9 N HN 0.142 8.543 8.380 0.034 0.000 0.366 10 E N 4.227 124.265 120.200 -0.270 0.000 2.877 10 E HA -0.376 3.893 4.350 -0.223 -0.052 0.230 10 E C -1.322 175.190 176.600 -0.147 0.000 1.126 10 E CA 1.202 57.486 56.400 -0.193 0.000 0.946 10 E CB -1.284 28.352 29.700 -0.106 0.000 0.965 10 E HN 0.055 8.276 8.360 -0.195 0.022 0.529 11 Q N 3.386 123.082 119.800 -0.173 0.000 2.378 11 Q HA 0.286 4.630 4.340 0.005 0.000 0.276 11 Q C -0.767 175.242 176.000 0.016 0.000 1.083 11 Q CA -2.268 53.505 55.803 -0.050 0.000 0.856 11 Q CB 4.584 33.284 28.738 -0.064 0.000 1.383 11 Q HN 0.458 8.492 8.270 -0.249 0.087 0.458 12 W N 1.962 123.230 121.300 -0.053 0.000 2.322 12 W HA -0.146 4.491 4.660 -0.039 0.000 0.328 12 W C -1.275 175.225 176.519 -0.032 0.000 1.395 12 W CA 1.434 58.757 57.345 -0.036 0.000 1.267 12 W CB 0.064 29.511 29.460 -0.021 0.000 1.259 12 W HN 0.207 8.547 8.180 0.266 0.000 0.560 13 T N 7.818 121.846 114.554 -0.877 0.000 3.011 13 T HA 0.318 4.485 4.350 -0.304 0.000 0.303 13 T C 0.105 174.361 174.700 -0.741 0.000 0.997 13 T CA -1.573 60.187 62.100 -0.567 0.000 1.007 13 T CB 2.376 71.059 68.868 -0.309 0.000 1.017 13 T HN -0.168 7.338 8.240 -1.223 0.000 0.443 14 K N 6.456 126.612 120.400 -0.406 0.000 1.985 14 K HA -0.169 3.977 4.320 -0.290 0.000 0.210 14 K C -0.493 175.991 176.600 -0.193 0.000 1.047 14 K CA 2.923 59.080 56.287 -0.218 0.000 0.932 14 K CB 0.118 32.635 32.500 0.028 0.000 0.716 14 K HN 0.463 8.597 8.250 -0.194 0.000 0.439 15 c N -0.162 118.361 118.600 -0.128 0.000 2.200 15 c HA 0.523 5.182 4.570 -0.096 -0.146 0.328 15 c C 0.990 175.009 174.090 -0.117 0.000 1.148 15 c CA -2.665 53.605 56.329 -0.098 0.000 1.624 15 c CB -2.127 40.353 42.510 -0.051 0.000 2.167 15 c HN 0.041 8.211 8.230 -0.100 0.000 0.484 16 G N 6.008 114.726 108.800 -0.137 0.000 2.714 16 G HA2 0.463 4.347 3.960 -0.127 0.000 0.197 16 G HA3 0.463 4.332 3.960 -0.151 0.000 0.197 16 G C -0.943 173.906 174.900 -0.085 0.000 1.449 16 G CA -0.860 44.163 45.100 -0.128 0.000 1.065 16 G HN 0.129 8.333 8.290 -0.142 0.000 0.575 17 G N -0.299 108.455 108.800 -0.078 0.000 3.110 17 G HA2 -0.282 3.646 3.960 -0.053 0.000 0.238 17 G HA3 -0.282 3.797 3.960 -0.048 -0.148 0.238 17 G C -0.314 174.558 174.900 -0.047 0.000 1.647 17 G CA -0.192 44.875 45.100 -0.055 0.000 1.146 17 G HN -0.449 7.955 8.290 -0.090 -0.168 0.545 18 c N 3.685 122.263 118.600 -0.038 0.000 2.638 18 c HA 0.388 4.939 4.570 -0.031 0.000 0.348 18 c C -1.217 172.855 174.090 -0.029 0.000 1.860 18 c CA -0.709 55.602 56.329 -0.030 0.000 1.955 18 c CB 0.709 43.206 42.510 -0.021 0.000 1.922 18 c HN 0.240 8.449 8.230 -0.035 0.000 0.519 19 E N -0.424 119.763 120.200 -0.022 0.000 1.501 19 E HA 0.050 4.396 4.350 -0.008 0.000 0.143 19 E C -2.396 174.198 176.600 -0.010 0.000 1.893 19 E CA -0.414 55.977 56.400 -0.015 0.000 1.134 19 E CB 2.105 31.792 29.700 -0.022 0.000 1.690 19 E HN 0.013 8.360 8.360 -0.020 0.000 0.695 20 G N -3.037 105.751 108.800 -0.019 0.000 2.605 20 G HA2 0.671 4.711 3.960 -0.014 0.000 0.296 20 G HA3 0.671 4.723 3.960 -0.013 -0.100 0.296 20 G C -2.092 172.754 174.900 -0.091 0.000 1.304 20 G CA -0.764 44.318 45.100 -0.030 0.000 0.941 20 G HN 0.018 8.296 8.290 -0.020 0.000 0.475 21 T N -3.331 111.165 114.554 -0.098 0.000 2.883 21 T HA 0.479 4.802 4.350 -0.179 -0.081 0.284 21 T C -0.079 174.481 174.700 -0.234 0.000 1.041 21 T CA -2.867 59.145 62.100 -0.148 0.000 1.007 21 T CB 2.797 71.625 68.868 -0.067 0.000 1.220 21 T HN 0.002 8.068 8.240 -0.046 0.147 0.552 22 c N 0.456 118.925 118.600 -0.218 0.000 2.511 22 c HA -0.111 4.190 4.570 -0.447 0.000 0.277 22 c C 0.191 174.368 174.090 0.146 0.000 1.451 22 c CA 1.556 57.815 56.329 -0.116 0.000 1.735 22 c CB -2.674 39.819 42.510 -0.027 0.000 1.704 22 c HN 0.761 8.895 8.230 -0.161 0.000 0.571 23 A N -1.916 120.951 122.820 0.077 0.000 2.242 23 A HA 0.213 4.607 4.320 0.123 0.000 0.205 23 A C -0.401 177.235 177.584 0.087 0.000 1.353 23 A CA 0.448 52.541 52.037 0.093 0.000 1.005 23 A CB 1.831 20.859 19.000 0.047 0.000 1.127 23 A HN -0.663 7.361 8.150 0.007 0.130 0.498 24 Q N -1.481 118.359 119.800 0.066 0.000 3.244 24 Q HA 0.234 4.616 4.340 0.070 0.000 0.249 24 Q C -0.005 176.033 176.000 0.064 0.000 0.951 24 Q CA -0.714 55.124 55.803 0.058 0.000 0.740 24 Q CB 0.615 29.369 28.738 0.028 0.000 1.334 24 Q HN -0.202 7.973 8.270 0.035 0.116 0.448 25 K N 2.106 122.586 120.400 0.134 0.000 2.228 25 K HA -0.272 4.121 4.320 0.121 0.000 0.205 25 K C -1.192 175.456 176.600 0.080 0.000 1.045 25 K CA 2.574 58.954 56.287 0.156 0.000 0.931 25 K CB 0.144 32.799 32.500 0.257 0.000 0.727 25 K HN 0.369 8.727 8.250 0.180 0.000 0.458 26 I N -3.114 117.492 120.570 0.060 0.000 2.439 26 I HA 0.057 4.248 4.170 0.034 0.000 0.285 26 I C -1.571 174.560 176.117 0.024 0.000 1.021 26 I CA -1.954 59.369 61.300 0.038 0.000 1.091 26 I CB 0.475 38.498 38.000 0.037 0.000 1.242 26 I HN -0.595 7.608 8.210 0.065 0.046 0.439 27 V N 7.874 127.796 119.914 0.013 0.000 2.439 27 V HA 0.387 4.512 4.120 0.008 0.000 0.282 27 V C -2.090 174.007 176.094 0.005 0.000 1.039 27 V CA -4.909 57.395 62.300 0.006 0.000 0.913 27 V CB 2.098 33.920 31.823 -0.002 0.000 0.983 27 V HN -0.097 8.100 8.190 0.012 0.000 0.460 28 P HA 0.087 4.510 4.420 0.004 0.000 0.265 28 P C -1.482 175.817 177.300 -0.001 0.000 1.222 28 P CA -0.119 62.983 63.100 0.003 0.000 0.767 28 P CB -0.160 31.541 31.700 0.003 0.000 0.801 29 c N 4.890 123.489 118.600 -0.002 0.000 2.607 29 c HA 0.243 4.810 4.570 -0.006 0.000 0.350 29 c C 0.265 174.352 174.090 -0.005 0.000 1.101 29 c CA -0.789 55.536 56.329 -0.005 0.000 1.282 29 c CB 2.188 44.693 42.510 -0.009 0.000 1.825 29 c HN 0.180 8.410 8.230 -0.000 0.000 0.460 30 T N 2.863 117.414 114.554 -0.005 0.000 3.244 30 T HA -0.160 4.188 4.350 -0.003 0.000 0.422 30 T C 0.993 175.689 174.700 -0.007 0.000 1.121 30 T CA 0.787 62.884 62.100 -0.005 0.000 1.112 30 T CB 0.664 69.529 68.868 -0.005 0.000 1.369 30 T HN 0.079 8.315 8.240 -0.006 0.000 0.513 31 R N -0.213 120.283 120.500 -0.006 0.000 4.160 31 R HA -0.110 4.225 4.340 -0.008 0.000 0.216 31 R C -0.232 176.061 176.300 -0.011 0.000 2.009 31 R CA 0.724 56.820 56.100 -0.008 0.000 1.664 31 R CB -1.442 28.855 30.300 -0.005 0.000 1.216 31 R HN 0.369 8.636 8.270 -0.005 0.000 0.648 32 E N 2.103 122.294 120.200 -0.014 0.000 2.232 32 E HA 0.069 4.409 4.350 -0.017 0.000 0.296 32 E C -1.495 175.090 176.600 -0.025 0.000 1.372 32 E CA -1.153 55.236 56.400 -0.018 0.000 1.527 32 E CB -0.845 28.844 29.700 -0.017 0.000 1.424 32 E HN -0.138 8.076 8.360 -0.012 0.139 0.485 33 c N 1.404 119.988 118.600 -0.027 0.000 2.325 33 c HA 0.267 5.021 4.570 -0.043 -0.210 0.347 33 c C 0.556 174.618 174.090 -0.047 0.000 1.263 33 c CA -1.296 55.010 56.329 -0.038 0.000 1.806 33 c CB -0.584 41.905 42.510 -0.035 0.000 2.405 33 c HN -0.510 7.642 8.230 -0.022 0.065 0.537 34 K N 6.062 126.425 120.400 -0.062 0.000 2.276 34 K HA 0.201 4.489 4.320 -0.053 0.000 0.259 34 K C -1.374 175.175 176.600 -0.085 0.000 1.001 34 K CA -0.811 55.435 56.287 -0.069 0.000 0.927 34 K CB -0.059 32.392 32.500 -0.081 0.000 0.969 34 K HN -0.208 7.927 8.250 -0.066 0.076 0.490 35 P HA 0.021 4.410 4.420 -0.052 0.000 0.271 35 P C -2.373 174.841 177.300 -0.144 0.000 1.238 35 P CA -1.249 61.808 63.100 -0.072 0.000 0.794 35 P CB -1.150 30.525 31.700 -0.041 0.000 0.959 36 P HA -0.145 4.298 4.420 -0.524 -0.338 0.264 36 P C -1.126 175.872 177.300 -0.504 0.000 1.193 36 P CA 0.341 63.225 63.100 -0.360 0.000 0.763 36 P CB 0.331 32.038 31.700 0.012 0.000 0.810 37 R N 2.986 122.935 120.500 -0.919 0.000 2.825 37 R HA 0.042 4.183 4.340 -0.331 0.000 0.274 37 R C -1.802 174.200 176.300 -0.497 0.000 1.026 37 R CA -0.406 55.374 56.100 -0.533 0.000 0.867 37 R CB 2.227 32.395 30.300 -0.220 0.000 1.268 37 R HN -0.136 7.430 8.270 -1.175 0.000 0.491 38 c N 3.883 122.390 118.600 -0.156 0.000 2.633 38 c HA 0.064 4.675 4.570 -0.070 -0.083 0.415 38 c C -0.291 173.715 174.090 -0.140 0.000 1.393 38 c CA 0.527 56.810 56.329 -0.078 0.000 1.700 38 c CB -2.519 40.012 42.510 0.035 0.000 2.541 38 c HN 0.433 8.656 8.230 -0.013 0.000 0.603 39 E N 4.155 124.251 120.200 -0.173 0.000 2.377 39 E HA 0.193 4.457 4.350 -0.142 0.000 0.266 39 E C -1.655 174.821 176.600 -0.206 0.000 1.111 39 E CA -0.748 55.550 56.400 -0.170 0.000 0.889 39 E CB 4.085 33.681 29.700 -0.173 0.000 1.644 39 E HN 0.961 9.101 8.360 -0.179 0.113 0.464 40 c N -1.408 117.079 118.600 -0.188 0.000 2.705 40 c HA 0.048 4.395 4.570 -0.372 0.000 0.382 40 c C -0.468 173.520 174.090 -0.169 0.000 1.322 40 c CA 1.664 57.859 56.329 -0.223 0.000 2.290 40 c CB 0.010 42.447 42.510 -0.122 0.000 2.650 40 c HN 0.475 8.616 8.230 -0.149 0.000 0.695 41 I N 1.994 122.489 120.570 -0.124 0.000 2.503 41 I HA 0.141 4.358 4.170 -0.005 -0.050 0.282 41 I C -1.009 175.227 176.117 0.198 0.000 1.059 41 I CA -0.714 60.609 61.300 0.039 0.000 1.081 41 I CB 1.703 39.740 38.000 0.062 0.000 1.210 41 I HN 0.281 8.375 8.210 -0.193 0.000 0.450 42 A N 8.614 131.500 122.820 0.111 0.000 1.930 42 A HA 0.136 4.693 4.320 0.140 -0.154 0.215 42 A C 1.117 178.775 177.584 0.123 0.000 1.176 42 A CA 2.529 54.636 52.037 0.116 0.000 0.632 42 A CB 0.202 19.239 19.000 0.061 0.000 0.819 42 A HN 0.712 9.103 8.150 0.055 -0.208 0.445 43 S N -2.572 113.189 115.700 0.102 0.000 2.469 43 S HA -0.229 4.286 4.470 0.075 0.000 0.238 43 S C 0.599 175.264 174.600 0.108 0.000 0.998 43 S CA 2.124 60.377 58.200 0.088 0.000 0.957 43 S CB -0.546 62.696 63.200 0.069 0.000 0.764 43 S HN 0.084 8.445 8.310 0.084 0.000 0.514 44 A N -0.818 122.102 122.820 0.165 0.000 1.956 44 A HA 0.101 4.489 4.320 0.113 0.000 0.212 44 A C 0.026 177.641 177.584 0.053 0.000 1.188 44 A CA 0.491 52.623 52.037 0.159 0.000 0.675 44 A CB 1.338 20.544 19.000 0.344 0.000 0.845 44 A HN -0.747 7.356 8.150 0.210 0.173 0.455 45 G N -4.078 104.766 108.800 0.074 0.000 2.240 45 G HA2 -0.195 3.882 3.960 0.194 0.000 0.181 45 G HA3 -0.195 3.748 3.960 -0.029 0.000 0.181 45 G C -1.690 173.152 174.900 -0.096 0.000 1.028 45 G CA -0.237 44.887 45.100 0.039 0.000 0.760 45 G HN -0.715 7.609 8.290 0.190 0.080 0.508 46 F N 1.543 121.515 119.950 0.037 0.000 2.396 46 F HA 0.043 4.547 4.527 -0.039 0.000 0.343 46 F C -0.980 174.723 175.800 -0.162 0.000 1.104 46 F CA 1.053 59.025 58.000 -0.047 0.000 1.161 46 F CB 1.198 40.179 39.000 -0.032 0.000 1.146 46 F HN -0.636 7.840 8.300 0.293 0.000 0.522 47 V N -4.681 115.160 119.914 -0.121 0.000 2.914 47 V HA 0.790 4.966 4.120 -0.212 -0.183 0.314 47 V C -1.024 174.985 176.094 -0.141 0.000 1.084 47 V CA -3.291 58.843 62.300 -0.278 0.000 0.963 47 V CB 3.427 34.811 31.823 -0.732 0.000 1.025 47 V HN 0.909 8.952 8.190 -0.077 0.101 0.432 48 R N 2.275 122.703 120.500 -0.119 0.000 2.198 48 R HA 0.266 4.683 4.340 -0.050 -0.107 0.339 48 R C -0.302 175.953 176.300 -0.075 0.000 1.020 48 R CA -1.403 54.655 56.100 -0.071 0.000 0.864 48 R CB -0.293 29.975 30.300 -0.053 0.000 1.105 48 R HN 0.479 8.670 8.270 -0.133 0.000 0.463 49 D N 4.825 125.191 120.400 -0.057 0.000 2.406 49 D HA -0.249 4.357 4.640 -0.056 0.000 0.234 49 D C 1.361 177.641 176.300 -0.034 0.000 1.196 49 D CA 1.355 55.328 54.000 -0.045 0.000 0.881 49 D CB 2.254 43.038 40.800 -0.026 0.000 1.205 49 D HN 0.280 8.516 8.370 -0.045 0.106 0.453 50 A N 3.699 126.504 122.820 -0.026 0.000 2.042 50 A HA -0.227 4.080 4.320 -0.020 0.000 0.222 50 A C 0.803 178.377 177.584 -0.016 0.000 1.167 50 A CA 2.402 54.428 52.037 -0.018 0.000 0.649 50 A CB -0.078 18.916 19.000 -0.011 0.000 0.809 50 A HN 0.563 8.699 8.150 -0.023 0.000 0.457 51 Q N -3.166 116.625 119.800 -0.015 0.000 2.329 51 Q HA -0.020 4.313 4.340 -0.011 0.000 0.208 51 Q C -0.095 175.895 176.000 -0.016 0.000 0.934 51 Q CA -0.507 55.288 55.803 -0.013 0.000 0.951 51 Q CB -0.156 28.576 28.738 -0.009 0.000 1.017 51 Q HN -0.657 7.777 8.270 -0.015 -0.173 0.490 52 G N 0.137 108.925 108.800 -0.021 0.000 2.273 52 G HA2 -0.397 3.551 3.960 -0.028 0.000 0.280 52 G HA3 -0.397 3.550 3.960 -0.022 0.000 0.280 52 G C -1.149 173.737 174.900 -0.024 0.000 1.047 52 G CA 0.494 45.580 45.100 -0.024 0.000 0.869 52 G HN 0.354 8.414 8.290 -0.022 0.217 0.502 53 N N -0.503 118.183 118.700 -0.022 0.000 2.469 53 N HA 0.080 4.810 4.740 -0.017 0.000 0.253 53 N C -1.246 174.254 175.510 -0.015 0.000 0.970 53 N CA -1.424 51.616 53.050 -0.017 0.000 0.940 53 N CB 1.841 40.323 38.487 -0.010 0.000 1.128 53 N HN -0.638 7.774 8.380 -0.025 -0.047 0.503 54 c N 7.741 126.332 118.600 -0.016 0.000 2.663 54 c HA -0.070 4.626 4.570 -0.002 -0.126 0.398 54 c C -0.551 173.567 174.090 0.047 0.000 1.356 54 c CA 0.000 56.328 56.329 -0.003 0.000 1.629 54 c CB -2.444 40.041 42.510 -0.041 0.000 2.402 54 c HN 0.834 9.051 8.230 -0.022 0.000 0.598 55 I N 3.213 123.839 120.570 0.093 0.000 2.913 55 I HA 0.661 5.156 4.170 0.209 -0.199 0.302 55 I C -1.288 174.938 176.117 0.182 0.000 1.246 55 I CA -2.393 58.999 61.300 0.153 0.000 1.010 55 I CB 3.122 41.160 38.000 0.064 0.000 1.259 55 I HN 0.621 8.757 8.210 0.054 0.107 0.434 56 K N 1.485 121.999 120.400 0.190 0.000 2.505 56 K HA -0.244 3.782 4.320 -0.490 0.000 0.272 56 K C 0.565 177.131 176.600 -0.058 0.000 0.963 56 K CA 1.812 58.028 56.287 -0.117 0.000 0.932 56 K CB 0.045 32.474 32.500 -0.118 0.000 0.924 56 K HN 0.004 8.494 8.250 0.253 -0.087 0.520 57 F N 0.578 120.424 119.950 -0.174 0.000 2.186 57 F HA -0.260 4.235 4.527 -0.053 0.000 0.299 57 F C 1.792 177.554 175.800 -0.063 0.000 1.090 57 F CA 3.230 61.175 58.000 -0.092 0.000 1.307 57 F CB 0.432 39.368 39.000 -0.105 0.000 1.019 57 F HN -0.065 8.192 8.300 -0.073 0.000 0.489 58 E N -4.432 115.864 120.200 0.160 0.000 2.347 58 E HA -0.258 4.152 4.350 0.101 0.000 0.196 58 E C -0.264 176.376 176.600 0.066 0.000 1.008 58 E CA 1.561 58.014 56.400 0.087 0.000 0.852 58 E CB -1.254 28.463 29.700 0.029 0.000 0.783 58 E HN 0.273 8.678 8.360 0.095 0.012 0.505 59 D N -1.257 119.175 120.400 0.054 0.000 2.332 59 D HA 0.050 4.711 4.640 0.036 0.000 0.244 59 D C -0.156 176.166 176.300 0.035 0.000 1.136 59 D CA 0.499 54.523 54.000 0.039 0.000 0.884 59 D CB -0.274 40.550 40.800 0.040 0.000 0.906 59 D HN -0.639 7.597 8.370 0.050 0.164 0.520 60 c N -0.696 117.936 118.600 0.055 0.000 2.520 60 c HA 0.141 4.722 4.570 0.018 0.000 0.376 60 c C -1.283 172.832 174.090 0.041 0.000 1.268 60 c CA -1.568 54.789 56.329 0.046 0.000 2.414 60 c CB -0.863 41.704 42.510 0.095 0.000 2.521 60 c HN -0.641 7.501 8.230 0.084 0.139 0.618 61 P HA -0.019 4.414 4.420 0.021 0.000 0.281 61 P C -1.011 176.306 177.300 0.029 0.000 1.274 61 P CA -0.377 62.738 63.100 0.025 0.000 0.794 61 P CB 0.475 32.187 31.700 0.019 0.000 1.201 62 K N 0.000 120.413 120.400 0.022 0.000 0.000 62 K HA 0.000 4.333 4.320 0.021 0.000 0.000 62 K CA 0.000 56.299 56.287 0.020 0.000 0.000 62 K CB 0.000 32.508 32.500 0.014 0.000 0.000 62 K HN 0.000 8.261 8.250 0.018 0.000 0.000