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 1atd_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 4.364 4.350 0.023 0.000 0.291 1 E C 0.000 176.617 176.600 0.028 0.000 1.382 1 E CA 0.000 56.419 56.400 0.033 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 A N 1.004 123.853 122.820 0.047 0.000 3.368 2 A HA 0.121 4.423 4.320 -0.030 0.000 0.211 2 A C -1.645 175.980 177.584 0.069 0.000 1.004 2 A CA 0.590 52.652 52.037 0.042 0.000 1.059 2 A CB 0.537 19.621 19.000 0.141 0.000 1.298 2 A HN 0.036 8.222 8.150 0.059 0.000 0.613 3 E N 0.275 120.495 120.200 0.033 0.000 2.028 3 E HA 0.017 4.485 4.350 0.063 -0.081 0.275 3 E C -0.448 176.162 176.600 0.017 0.000 1.171 3 E CA -0.195 56.228 56.400 0.039 0.000 1.186 3 E CB -0.995 28.723 29.700 0.029 0.000 1.256 3 E HN 0.105 8.473 8.360 0.014 0.000 0.474 4 K N -0.297 120.117 120.400 0.024 0.000 2.397 4 K HA 0.096 4.397 4.320 -0.032 0.000 0.202 4 K C -0.636 175.989 176.600 0.042 0.000 1.022 4 K CA -0.088 56.190 56.287 -0.015 0.000 1.141 4 K CB 0.335 32.757 32.500 -0.130 0.000 0.857 4 K HN -0.234 8.015 8.250 0.076 0.047 0.514 5 c N -2.087 116.553 118.600 0.066 0.000 2.576 5 c HA 0.296 4.911 4.570 0.075 0.000 0.394 5 c C 1.482 175.587 174.090 0.026 0.000 1.876 5 c CA -0.932 55.434 56.329 0.061 0.000 1.858 5 c CB 2.022 44.567 42.510 0.059 0.000 1.943 5 c HN -0.283 7.902 8.230 0.064 0.083 0.479 6 T N 0.928 115.492 114.554 0.016 0.000 3.507 6 T HA 0.002 4.358 4.350 0.009 0.000 0.197 6 T C 0.281 174.981 174.700 0.001 0.000 0.847 6 T CA -0.117 61.988 62.100 0.008 0.000 1.531 6 T CB 0.265 69.137 68.868 0.007 0.000 1.834 6 T HN 0.158 8.408 8.240 0.016 0.000 0.433 7 K N 2.676 123.074 120.400 -0.004 0.000 2.397 7 K HA 0.067 4.388 4.320 0.002 0.000 0.265 7 K C -1.813 174.776 176.600 -0.018 0.000 0.982 7 K CA -0.876 55.407 56.287 -0.006 0.000 0.931 7 K CB 0.239 32.733 32.500 -0.009 0.000 0.943 7 K HN 0.071 8.319 8.250 -0.003 0.000 0.501 8 P HA -0.113 4.302 4.420 -0.009 0.000 0.281 8 P C -0.356 176.891 177.300 -0.088 0.000 1.274 8 P CA -0.212 62.883 63.100 -0.009 0.000 0.794 8 P CB 0.500 32.230 31.700 0.051 0.000 1.201 9 N N -5.790 112.800 118.700 -0.183 0.000 3.600 9 N HA -0.479 3.385 4.740 -1.459 0.000 0.201 9 N C -0.608 174.598 175.510 -0.506 0.000 0.245 9 N CA 2.534 55.240 53.050 -0.573 0.000 2.387 9 N CB -1.658 36.718 38.487 -0.185 0.000 1.323 9 N HN 0.060 8.402 8.380 -0.063 0.000 0.383 10 E N 3.925 123.972 120.200 -0.255 0.000 2.734 10 E HA -0.364 3.948 4.350 -0.197 -0.080 0.235 10 E C -1.088 175.422 176.600 -0.149 0.000 1.107 10 E CA 1.157 57.450 56.400 -0.179 0.000 0.951 10 E CB -0.849 28.793 29.700 -0.096 0.000 0.955 10 E HN -0.005 8.238 8.360 -0.176 0.011 0.515 11 Q N 3.985 123.687 119.800 -0.163 0.000 2.496 11 Q HA 0.273 4.609 4.340 -0.007 0.000 0.286 11 Q C -1.306 174.706 176.000 0.019 0.000 1.103 11 Q CA -2.050 53.718 55.803 -0.057 0.000 0.813 11 Q CB 4.582 33.263 28.738 -0.094 0.000 1.444 11 Q HN 0.573 8.625 8.270 -0.210 0.092 0.443 12 W N 2.012 123.274 121.300 -0.062 0.000 2.210 12 W HA -0.140 4.495 4.660 -0.041 0.000 0.330 12 W C -1.293 175.205 176.519 -0.036 0.000 1.334 12 W CA 1.633 58.953 57.345 -0.042 0.000 1.227 12 W CB 0.376 29.820 29.460 -0.027 0.000 1.178 12 W HN 0.029 8.362 8.180 0.255 0.000 0.560 13 T N 5.050 118.996 114.554 -1.013 0.000 2.952 13 T HA 0.294 4.442 4.350 -0.338 0.000 0.305 13 T C -0.628 173.566 174.700 -0.845 0.000 1.064 13 T CA -1.486 60.221 62.100 -0.655 0.000 1.008 13 T CB 2.646 71.296 68.868 -0.362 0.000 1.078 13 T HN -0.220 7.141 8.240 -1.465 0.000 0.459 14 K N 5.275 125.460 120.400 -0.358 0.000 2.459 14 K HA 0.109 4.298 4.320 -0.218 0.000 0.193 14 K C -0.570 175.942 176.600 -0.148 0.000 1.030 14 K CA 0.791 56.980 56.287 -0.163 0.000 1.026 14 K CB 0.712 33.254 32.500 0.070 0.000 0.809 14 K HN 0.451 8.597 8.250 -0.174 0.000 0.504 15 c N 0.100 118.602 118.600 -0.164 0.000 2.660 15 c HA 0.419 5.054 4.570 -0.103 -0.127 0.336 15 c C -0.920 173.094 174.090 -0.127 0.000 1.058 15 c CA -1.976 54.286 56.329 -0.112 0.000 1.368 15 c CB -0.413 42.062 42.510 -0.059 0.000 1.884 15 c HN -0.512 7.551 8.230 -0.191 0.053 0.454 16 G N 3.902 112.619 108.800 -0.139 0.000 2.714 16 G HA2 0.406 4.290 3.960 -0.127 0.000 0.197 16 G HA3 0.406 4.388 3.960 -0.141 -0.107 0.197 16 G C -0.776 174.077 174.900 -0.080 0.000 1.449 16 G CA -0.665 44.360 45.100 -0.124 0.000 1.065 16 G HN 0.168 8.373 8.290 -0.141 0.000 0.575 17 G N 0.595 109.353 108.800 -0.070 0.000 3.035 17 G HA2 -0.289 3.644 3.960 -0.046 0.000 0.242 17 G HA3 -0.289 3.645 3.960 -0.043 0.000 0.242 17 G C -0.213 174.663 174.900 -0.040 0.000 1.524 17 G CA -0.353 44.718 45.100 -0.048 0.000 1.038 17 G HN -0.424 8.009 8.290 -0.079 -0.190 0.561 18 c N 4.070 122.652 118.600 -0.031 0.000 2.480 18 c HA 0.304 4.860 4.570 -0.024 0.000 0.358 18 c C -1.242 172.835 174.090 -0.021 0.000 1.309 18 c CA -0.486 55.829 56.329 -0.023 0.000 2.465 18 c CB 0.748 43.249 42.510 -0.015 0.000 2.379 18 c HN 0.261 8.474 8.230 -0.029 0.000 0.642 19 E N 0.442 120.633 120.200 -0.014 0.000 2.623 19 E HA 0.154 4.503 4.350 -0.002 0.000 0.146 19 E C -1.904 174.699 176.600 0.005 0.000 0.887 19 E CA -0.719 55.678 56.400 -0.006 0.000 0.843 19 E CB 2.441 32.133 29.700 -0.013 0.000 2.109 19 E HN -0.059 8.293 8.360 -0.014 0.000 0.407 20 G N -3.539 105.265 108.800 0.007 0.000 3.042 20 G HA2 0.680 4.746 3.960 0.018 0.000 0.278 20 G HA3 0.680 4.735 3.960 0.035 -0.074 0.278 20 G C -1.598 173.278 174.900 -0.041 0.000 1.371 20 G CA -0.965 44.141 45.100 0.009 0.000 1.009 20 G HN 0.072 8.366 8.290 0.006 0.000 0.523 21 T N -3.787 110.731 114.554 -0.060 0.000 2.696 21 T HA 0.319 4.646 4.350 -0.175 -0.081 0.291 21 T C -1.047 173.492 174.700 -0.268 0.000 1.095 21 T CA -2.345 59.672 62.100 -0.139 0.000 1.026 21 T CB 2.103 70.933 68.868 -0.062 0.000 1.390 21 T HN -0.102 8.002 8.240 -0.002 0.136 0.513 22 c N 0.830 119.264 118.600 -0.277 0.000 2.526 22 c HA -0.054 3.939 4.570 -0.962 0.000 0.286 22 c C 0.099 174.291 174.090 0.171 0.000 1.416 22 c CA 0.677 56.845 56.329 -0.269 0.000 1.671 22 c CB -2.670 39.757 42.510 -0.137 0.000 1.650 22 c HN 0.613 8.728 8.230 -0.191 0.000 0.590 23 A N -1.995 120.907 122.820 0.137 0.000 2.591 23 A HA 0.205 4.639 4.320 0.191 0.000 0.204 23 A C -0.916 176.748 177.584 0.134 0.000 1.410 23 A CA 0.400 52.527 52.037 0.150 0.000 1.065 23 A CB 2.068 21.112 19.000 0.073 0.000 1.362 23 A HN -0.669 7.366 8.150 0.045 0.142 0.566 24 Q N -1.266 118.611 119.800 0.128 0.000 3.258 24 Q HA 0.144 4.545 4.340 0.100 0.000 0.214 24 Q C -0.182 175.886 176.000 0.114 0.000 0.873 24 Q CA -0.359 55.504 55.803 0.100 0.000 0.752 24 Q CB 1.597 30.367 28.738 0.053 0.000 1.396 24 Q HN -0.497 7.719 8.270 0.109 0.119 0.463 25 K N 3.497 124.003 120.400 0.176 0.000 2.173 25 K HA -0.286 4.165 4.320 0.218 0.000 0.207 25 K C -0.682 175.975 176.600 0.094 0.000 1.046 25 K CA 2.399 58.793 56.287 0.178 0.000 0.929 25 K CB 0.225 32.829 32.500 0.173 0.000 0.720 25 K HN 0.411 8.778 8.250 0.194 0.000 0.453 26 I N -3.555 117.056 120.570 0.068 0.000 2.447 26 I HA 0.068 4.262 4.170 0.040 0.000 0.287 26 I C -1.228 174.907 176.117 0.031 0.000 1.023 26 I CA -2.121 59.204 61.300 0.043 0.000 1.083 26 I CB 1.267 39.288 38.000 0.036 0.000 1.245 26 I HN -0.740 7.490 8.210 0.071 0.023 0.434 27 V N 7.528 127.454 119.914 0.021 0.000 2.439 27 V HA 0.449 4.579 4.120 0.016 0.000 0.282 27 V C -1.507 174.593 176.094 0.009 0.000 1.039 27 V CA -4.571 57.737 62.300 0.013 0.000 0.913 27 V CB 1.246 33.073 31.823 0.007 0.000 0.983 27 V HN -0.023 8.179 8.190 0.019 0.000 0.460 28 P HA 0.019 4.443 4.420 0.006 0.000 0.267 28 P C -1.819 175.482 177.300 0.001 0.000 1.200 28 P CA 0.112 63.215 63.100 0.005 0.000 0.772 28 P CB 1.014 32.717 31.700 0.005 0.000 0.855 29 c N 0.539 119.139 118.600 0.000 0.000 2.928 29 c HA 0.295 4.863 4.570 -0.003 0.000 0.396 29 c C 0.800 174.888 174.090 -0.003 0.000 1.052 29 c CA -0.501 55.826 56.329 -0.003 0.000 1.251 29 c CB 1.924 44.431 42.510 -0.006 0.000 1.684 29 c HN 0.072 8.302 8.230 0.001 0.000 0.501 30 T N 0.165 114.717 114.554 -0.003 0.000 2.881 30 T HA -0.189 4.160 4.350 -0.002 0.000 0.270 30 T C 0.541 175.238 174.700 -0.004 0.000 1.068 30 T CA 1.283 63.381 62.100 -0.003 0.000 1.131 30 T CB 0.068 68.935 68.868 -0.003 0.000 0.871 30 T HN 0.330 8.568 8.240 -0.003 0.000 0.479 31 R N 1.893 122.389 120.500 -0.006 0.000 3.452 31 R HA -0.050 4.285 4.340 -0.007 0.000 0.215 31 R C -0.563 175.732 176.300 -0.009 0.000 0.961 31 R CA 0.444 56.539 56.100 -0.008 0.000 1.139 31 R CB 0.522 30.815 30.300 -0.011 0.000 0.783 31 R HN 0.065 8.299 8.270 -0.006 0.032 0.455 32 E N -1.352 118.841 120.200 -0.011 0.000 2.907 32 E HA 0.122 4.467 4.350 -0.009 0.000 0.197 32 E C -1.108 175.481 176.600 -0.018 0.000 1.150 32 E CA 0.218 56.611 56.400 -0.012 0.000 1.134 32 E CB 1.700 31.394 29.700 -0.010 0.000 2.214 32 E HN -0.011 8.342 8.360 -0.013 0.000 0.541 33 c N -2.907 115.679 118.600 -0.024 0.000 3.303 33 c HA 0.228 4.917 4.570 -0.038 -0.142 0.340 33 c C -1.589 172.475 174.090 -0.043 0.000 1.274 33 c CA -1.204 55.103 56.329 -0.036 0.000 1.234 33 c CB 2.460 44.946 42.510 -0.040 0.000 1.532 33 c HN -0.146 8.071 8.230 -0.021 0.000 0.483 34 K N 2.459 122.823 120.400 -0.060 0.000 2.098 34 K HA 0.378 4.670 4.320 -0.048 0.000 0.257 34 K C -1.372 175.180 176.600 -0.079 0.000 0.999 34 K CA -1.372 54.877 56.287 -0.064 0.000 0.924 34 K CB 0.644 33.100 32.500 -0.074 0.000 1.028 34 K HN -0.138 8.021 8.250 -0.068 0.051 0.466 35 P HA 0.007 4.402 4.420 -0.042 0.000 0.269 35 P C -2.246 174.979 177.300 -0.126 0.000 1.211 35 P CA -1.104 61.960 63.100 -0.060 0.000 0.781 35 P CB -1.035 30.646 31.700 -0.031 0.000 0.877 36 P HA -0.034 4.278 4.420 -0.482 -0.182 0.264 36 P C -0.787 176.238 177.300 -0.458 0.000 1.193 36 P CA 0.278 63.186 63.100 -0.320 0.000 0.763 36 P CB 0.502 32.229 31.700 0.045 0.000 0.810 37 R N 2.830 122.812 120.500 -0.863 0.000 2.765 37 R HA 0.081 4.245 4.340 -0.294 0.000 0.277 37 R C -1.573 174.425 176.300 -0.504 0.000 1.028 37 R CA -0.724 55.071 56.100 -0.508 0.000 0.860 37 R CB 3.143 33.322 30.300 -0.203 0.000 1.270 37 R HN 0.023 7.645 8.270 -1.081 0.000 0.484 38 c N 2.572 121.080 118.600 -0.153 0.000 2.642 38 c HA 0.050 4.737 4.570 -0.066 -0.156 0.420 38 c C -0.300 173.709 174.090 -0.135 0.000 1.349 38 c CA 0.502 56.786 56.329 -0.076 0.000 1.821 38 c CB -1.929 40.602 42.510 0.034 0.000 2.637 38 c HN 0.383 8.606 8.230 -0.012 0.000 0.605 39 E N 3.876 123.985 120.200 -0.151 0.000 2.238 39 E HA 0.203 4.483 4.350 -0.115 0.000 0.252 39 E C -2.038 174.467 176.600 -0.159 0.000 1.317 39 E CA -0.717 55.596 56.400 -0.144 0.000 0.921 39 E CB 3.368 32.973 29.700 -0.158 0.000 1.626 39 E HN 0.872 9.027 8.360 -0.147 0.116 0.488 40 c N -1.576 116.942 118.600 -0.137 0.000 2.480 40 c HA 0.127 4.552 4.570 -0.240 0.000 0.358 40 c C -0.614 173.409 174.090 -0.112 0.000 1.309 40 c CA 0.511 56.752 56.329 -0.147 0.000 2.465 40 c CB 0.271 42.739 42.510 -0.071 0.000 2.379 40 c HN 0.508 8.671 8.230 -0.111 0.000 0.642 41 I N 2.318 122.850 120.570 -0.063 0.000 2.517 41 I HA 0.179 4.441 4.170 0.017 -0.082 0.280 41 I C -1.024 175.221 176.117 0.214 0.000 1.061 41 I CA -0.700 60.636 61.300 0.060 0.000 1.091 41 I CB 1.155 39.192 38.000 0.061 0.000 1.205 41 I HN 0.373 8.530 8.210 -0.087 0.000 0.459 42 A N 8.393 131.290 122.820 0.128 0.000 1.930 42 A HA 0.132 4.749 4.320 0.169 -0.196 0.215 42 A C 0.802 178.467 177.584 0.134 0.000 1.176 42 A CA 2.346 54.464 52.037 0.136 0.000 0.632 42 A CB 0.413 19.461 19.000 0.080 0.000 0.819 42 A HN 0.256 8.719 8.150 0.071 -0.270 0.445 43 S N -3.287 112.477 115.700 0.106 0.000 2.537 43 S HA -0.271 4.243 4.470 0.073 0.000 0.240 43 S C 0.268 174.931 174.600 0.105 0.000 0.981 43 S CA 2.442 60.694 58.200 0.087 0.000 0.948 43 S CB -0.605 62.635 63.200 0.066 0.000 0.759 43 S HN 0.221 8.585 8.310 0.089 0.000 0.531 44 A N -1.422 121.496 122.820 0.163 0.000 1.993 44 A HA 0.156 4.546 4.320 0.116 0.000 0.207 44 A C -0.016 177.598 177.584 0.050 0.000 1.224 44 A CA 1.013 53.150 52.037 0.166 0.000 0.749 44 A CB 0.856 20.073 19.000 0.362 0.000 0.884 44 A HN -0.635 7.444 8.150 0.207 0.195 0.467 45 G N -4.413 104.423 108.800 0.060 0.000 2.456 45 G HA2 -0.164 3.878 3.960 0.136 0.000 0.208 45 G HA3 -0.164 3.718 3.960 -0.130 0.000 0.208 45 G C -1.591 173.230 174.900 -0.132 0.000 1.004 45 G CA -0.226 44.861 45.100 -0.022 0.000 0.791 45 G HN -0.809 7.506 8.290 0.187 0.088 0.537 46 F N 0.854 120.847 119.950 0.073 0.000 2.385 46 F HA 0.108 4.732 4.527 -0.003 -0.099 0.336 46 F C -0.976 174.770 175.800 -0.090 0.000 1.100 46 F CA 0.719 58.717 58.000 -0.004 0.000 1.116 46 F CB 1.562 40.556 39.000 -0.008 0.000 1.166 46 F HN -0.623 7.859 8.300 0.304 0.000 0.511 47 V N -4.267 115.621 119.914 -0.043 0.000 3.113 47 V HA 0.535 4.568 4.120 -0.146 0.000 0.316 47 V C -1.229 174.801 176.094 -0.106 0.000 1.125 47 V CA -2.710 59.466 62.300 -0.206 0.000 1.026 47 V CB 2.947 34.403 31.823 -0.612 0.000 1.080 47 V HN 1.013 9.085 8.190 -0.017 0.108 0.444 48 R N 0.564 120.997 120.500 -0.112 0.000 2.265 48 R HA 0.087 4.399 4.340 -0.046 0.000 0.319 48 R C -1.094 175.160 176.300 -0.076 0.000 1.006 48 R CA -0.671 55.388 56.100 -0.068 0.000 0.880 48 R CB 0.884 31.153 30.300 -0.052 0.000 1.077 48 R HN -0.255 7.933 8.270 -0.136 0.000 0.454 49 D N 4.651 125.019 120.400 -0.054 0.000 2.313 49 D HA 0.009 4.612 4.640 -0.061 0.000 0.247 49 D C 1.268 177.547 176.300 -0.035 0.000 1.094 49 D CA -0.383 53.589 54.000 -0.047 0.000 0.925 49 D CB 3.043 43.824 40.800 -0.031 0.000 1.188 49 D HN 0.265 8.478 8.370 -0.040 0.133 0.430 50 A N 4.072 126.874 122.820 -0.030 0.000 1.997 50 A HA -0.283 4.024 4.320 -0.023 0.000 0.221 50 A C 1.045 178.618 177.584 -0.018 0.000 1.172 50 A CA 2.394 54.418 52.037 -0.022 0.000 0.645 50 A CB -0.182 18.808 19.000 -0.016 0.000 0.813 50 A HN 0.508 8.639 8.150 -0.032 0.000 0.454 51 Q N -2.883 116.907 119.800 -0.017 0.000 2.291 51 Q HA -0.048 4.285 4.340 -0.012 0.000 0.211 51 Q C 0.019 176.009 176.000 -0.016 0.000 0.925 51 Q CA -0.761 55.034 55.803 -0.014 0.000 0.949 51 Q CB -0.199 28.533 28.738 -0.011 0.000 1.015 51 Q HN -0.649 7.793 8.270 -0.018 -0.183 0.477 52 G N 0.265 109.053 108.800 -0.020 0.000 2.341 52 G HA2 -0.393 3.554 3.960 -0.025 0.000 0.292 52 G HA3 -0.393 3.555 3.960 -0.020 0.000 0.292 52 G C -1.088 173.799 174.900 -0.022 0.000 1.021 52 G CA 0.741 45.828 45.100 -0.022 0.000 0.905 52 G HN 0.275 8.340 8.290 -0.021 0.213 0.508 53 N N -0.726 117.962 118.700 -0.021 0.000 2.407 53 N HA 0.156 4.885 4.740 -0.019 0.000 0.277 53 N C -1.350 174.151 175.510 -0.015 0.000 0.995 53 N CA -0.673 52.367 53.050 -0.017 0.000 0.903 53 N CB 2.840 41.321 38.487 -0.010 0.000 1.218 53 N HN -0.609 7.745 8.380 -0.023 0.012 0.487 54 c N 6.679 125.270 118.600 -0.015 0.000 2.627 54 c HA 0.350 5.124 4.570 0.002 -0.203 0.404 54 c C 0.012 174.134 174.090 0.054 0.000 1.340 54 c CA -0.177 56.153 56.329 0.003 0.000 1.758 54 c CB -1.420 41.070 42.510 -0.033 0.000 2.501 54 c HN 0.704 8.919 8.230 -0.024 0.000 0.588 55 I N 3.788 124.413 120.570 0.091 0.000 2.894 55 I HA 0.618 5.100 4.170 0.194 -0.196 0.302 55 I C -1.222 174.993 176.117 0.164 0.000 1.188 55 I CA -2.184 59.199 61.300 0.139 0.000 1.014 55 I CB 3.781 41.811 38.000 0.049 0.000 1.242 55 I HN 0.855 8.991 8.210 0.050 0.105 0.430 56 K N 0.966 121.465 120.400 0.165 0.000 2.457 56 K HA -0.186 3.905 4.320 -0.383 0.000 0.269 56 K C 1.081 177.651 176.600 -0.051 0.000 0.969 56 K CA 1.730 57.963 56.287 -0.090 0.000 0.921 56 K CB -0.098 32.342 32.500 -0.100 0.000 0.940 56 K HN -0.007 8.449 8.250 0.211 -0.079 0.517 57 F N 1.291 121.147 119.950 -0.157 0.000 2.206 57 F HA -0.185 4.313 4.527 -0.048 0.000 0.298 57 F C 1.859 177.623 175.800 -0.061 0.000 1.090 57 F CA 2.681 60.630 58.000 -0.085 0.000 1.323 57 F CB 0.596 39.537 39.000 -0.098 0.000 1.028 57 F HN 0.043 8.322 8.300 -0.035 0.000 0.492 58 E N -3.170 117.131 120.200 0.169 0.000 2.472 58 E HA -0.251 4.164 4.350 0.108 0.000 0.200 58 E C -0.257 176.384 176.600 0.068 0.000 1.046 58 E CA 1.747 58.203 56.400 0.093 0.000 0.871 58 E CB -0.532 29.186 29.700 0.030 0.000 0.806 58 E HN 0.317 8.741 8.360 0.105 0.000 0.533 59 D N -1.784 118.650 120.400 0.056 0.000 2.370 59 D HA 0.008 4.667 4.640 0.032 0.000 0.230 59 D C -0.836 175.480 176.300 0.026 0.000 1.143 59 D CA 0.212 54.232 54.000 0.034 0.000 0.834 59 D CB -0.106 40.711 40.800 0.028 0.000 0.944 59 D HN -0.556 7.651 8.370 0.057 0.198 0.504 60 c N 0.127 118.757 118.600 0.050 0.000 2.362 60 c HA 0.355 4.927 4.570 0.004 0.000 0.363 60 c C -1.300 172.815 174.090 0.041 0.000 1.220 60 c CA -2.146 54.206 56.329 0.038 0.000 2.379 60 c CB 0.717 43.278 42.510 0.085 0.000 2.351 60 c HN -0.574 7.596 8.230 0.088 0.113 0.582 61 P HA 0.009 4.441 4.420 0.020 0.000 0.286 61 P C -1.063 176.257 177.300 0.033 0.000 1.278 61 P CA -0.288 62.827 63.100 0.025 0.000 0.785 61 P CB 0.346 32.057 31.700 0.018 0.000 1.269 62 K N 0.000 120.415 120.400 0.025 0.000 0.000 62 K HA 0.000 4.335 4.320 0.025 0.000 0.000 62 K CA 0.000 56.301 56.287 0.024 0.000 0.000 62 K CB 0.000 32.510 32.500 0.016 0.000 0.000 62 K HN 0.000 8.262 8.250 0.020 0.000 0.000