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 1cop_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPFPS NKKTTA 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 4.467 4.480 -0.022 0.000 0.227 1 M C 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 E N 0.616 120.802 120.200 -0.023 0.000 2.397 2 E HA 0.127 4.463 4.350 -0.025 0.000 0.254 2 E C -0.533 176.051 176.600 -0.028 0.000 1.231 2 E CA -0.459 55.925 56.400 -0.026 0.000 0.954 2 E CB 0.961 30.645 29.700 -0.027 0.000 1.024 2 E HN -0.073 8.272 8.360 -0.025 0.000 0.481 3 Q N 0.416 120.194 119.800 -0.037 0.000 2.324 3 Q HA -0.050 4.274 4.340 -0.028 0.000 0.257 3 Q C -1.054 174.914 176.000 -0.053 0.000 1.080 3 Q CA 0.305 56.081 55.803 -0.045 0.000 0.907 3 Q CB -0.106 28.589 28.738 -0.071 0.000 1.274 3 Q HN 0.312 8.557 8.270 -0.041 0.000 0.434 4 R N 4.940 125.420 120.500 -0.034 0.000 2.275 4 R HA 0.415 4.740 4.340 -0.025 0.000 0.326 4 R C -1.223 175.077 176.300 -0.000 0.000 0.973 4 R CA -2.204 53.882 56.100 -0.024 0.000 0.854 4 R CB 0.236 30.514 30.300 -0.037 0.000 1.156 4 R HN 0.091 8.347 8.270 -0.023 0.000 0.487 5 I N 6.318 126.885 120.570 -0.006 0.000 2.509 5 I HA 0.280 4.495 4.170 0.075 0.000 0.293 5 I C -0.459 175.716 176.117 0.096 0.000 1.020 5 I CA -3.311 58.014 61.300 0.041 0.000 1.088 5 I CB 1.820 39.811 38.000 -0.016 0.000 1.267 5 I HN 0.565 8.751 8.210 -0.040 0.000 0.430 6 T N 5.950 120.593 114.554 0.149 0.000 2.900 6 T HA -0.070 4.405 4.350 0.209 0.000 0.307 6 T C 1.213 175.987 174.700 0.123 0.000 1.065 6 T CA 0.314 62.512 62.100 0.163 0.000 1.105 6 T CB 0.413 69.376 68.868 0.158 0.000 0.979 6 T HN 0.338 8.761 8.240 0.146 -0.095 0.544 7 L N 3.993 125.260 121.223 0.074 0.000 2.349 7 L HA -0.261 4.148 4.340 0.115 0.000 0.220 7 L C 0.685 177.609 176.870 0.090 0.000 1.130 7 L CA 3.036 57.920 54.840 0.074 0.000 0.791 7 L CB -0.225 41.839 42.059 0.009 0.000 0.918 7 L HN -0.166 8.084 8.230 0.034 0.000 0.444 8 K N -4.916 115.536 120.400 0.088 0.000 2.211 8 K HA -0.153 4.213 4.320 0.076 0.000 0.201 8 K C 1.070 177.747 176.600 0.129 0.000 1.052 8 K CA 2.121 58.461 56.287 0.089 0.000 0.973 8 K CB -0.830 31.712 32.500 0.070 0.000 0.766 8 K HN 0.160 8.395 8.250 0.080 0.063 0.466 9 D N 0.658 121.158 120.400 0.167 0.000 2.249 9 D HA -0.155 4.599 4.640 0.190 0.000 0.205 9 D C 1.954 178.488 176.300 0.389 0.000 0.962 9 D CA 3.247 57.384 54.000 0.229 0.000 0.860 9 D CB 0.454 41.382 40.800 0.214 0.000 0.955 9 D HN -0.416 7.938 8.370 0.154 0.108 0.505 10 Y N 0.992 121.378 120.300 0.144 0.000 2.314 10 Y HA -0.259 4.285 4.550 -0.009 0.000 0.294 10 Y C 0.476 176.497 175.900 0.203 0.000 1.119 10 Y CA 2.583 60.698 58.100 0.025 0.000 1.179 10 Y CB 0.119 38.435 38.460 -0.239 0.000 1.025 10 Y HN -0.086 8.373 8.280 0.298 0.000 0.541 11 A N -2.173 120.671 122.820 0.040 0.000 2.016 11 A HA -0.137 4.193 4.320 -0.209 -0.136 0.217 11 A C 0.743 178.341 177.584 0.023 0.000 1.162 11 A CA 2.035 54.038 52.037 -0.057 0.000 0.662 11 A CB -0.077 18.916 19.000 -0.012 0.000 0.812 11 A HN -0.569 7.663 8.150 0.137 0.000 0.450 12 M N -4.669 114.986 119.600 0.091 0.000 2.447 12 M HA -0.159 4.341 4.480 0.033 0.000 0.266 12 M C 1.764 178.096 176.300 0.053 0.000 1.120 12 M CA 2.433 57.771 55.300 0.064 0.000 1.166 12 M CB 0.340 32.980 32.600 0.067 0.000 1.349 12 M HN -0.603 7.747 8.290 0.134 0.021 0.463 13 R N -3.558 117.021 120.500 0.131 0.000 2.240 13 R HA -0.094 4.164 4.340 -0.136 0.000 0.203 13 R C 0.785 176.837 176.300 -0.414 0.000 1.011 13 R CA 2.053 58.092 56.100 -0.102 0.000 1.007 13 R CB 0.593 30.855 30.300 -0.064 0.000 0.911 13 R HN -0.300 8.021 8.270 0.270 0.110 0.468 14 F N -4.482 115.398 119.950 -0.116 0.000 2.699 14 F HA 0.144 4.619 4.527 -0.087 0.000 0.295 14 F C -0.131 175.546 175.800 -0.205 0.000 1.052 14 F CA -0.396 57.495 58.000 -0.182 0.000 1.239 14 F CB 2.132 40.905 39.000 -0.378 0.000 1.018 14 F HN -0.693 7.793 8.300 0.371 0.037 0.627 15 G N -1.635 107.155 108.800 -0.018 0.000 2.627 15 G HA2 -0.135 3.828 3.960 -0.033 0.000 0.680 15 G HA3 -0.135 3.799 3.960 -0.045 0.000 0.680 15 G C -0.887 173.951 174.900 -0.105 0.000 1.341 15 G CA -0.494 44.574 45.100 -0.054 0.000 0.835 15 G HN -0.935 7.245 8.290 0.011 0.116 0.643 16 Q N 1.778 121.540 119.800 -0.064 0.000 2.378 16 Q HA -0.268 4.022 4.340 -0.083 0.000 0.205 16 Q C 1.314 177.281 176.000 -0.056 0.000 0.954 16 Q CA 3.323 59.089 55.803 -0.062 0.000 0.901 16 Q CB 0.293 29.012 28.738 -0.031 0.000 0.981 16 Q HN 0.480 8.727 8.270 -0.039 0.000 0.483 17 T N -0.711 113.815 114.554 -0.046 0.000 2.857 17 T HA -0.295 4.044 4.350 -0.017 0.000 0.266 17 T C 1.490 176.170 174.700 -0.034 0.000 1.048 17 T CA 4.191 66.275 62.100 -0.028 0.000 1.139 17 T CB -0.624 68.236 68.868 -0.015 0.000 0.874 17 T HN 0.372 8.547 8.240 -0.044 0.039 0.455 18 K N 1.300 121.664 120.400 -0.061 0.000 2.076 18 K HA -0.129 4.186 4.320 -0.008 0.000 0.204 18 K C 2.061 178.623 176.600 -0.064 0.000 1.051 18 K CA 3.597 59.853 56.287 -0.051 0.000 0.949 18 K CB -0.514 31.952 32.500 -0.057 0.000 0.726 18 K HN -0.097 8.107 8.250 -0.076 0.000 0.443 19 T N 1.581 116.024 114.554 -0.185 0.000 2.788 19 T HA -0.339 4.135 4.350 0.207 0.000 0.268 19 T C 1.500 176.216 174.700 0.028 0.000 1.044 19 T CA 4.100 66.166 62.100 -0.056 0.000 1.139 19 T CB -0.523 68.255 68.868 -0.149 0.000 0.867 19 T HN -0.471 7.616 8.240 -0.256 0.000 0.454 20 A N -0.913 121.895 122.820 -0.020 0.000 2.067 20 A HA -0.197 4.099 4.320 -0.040 0.000 0.217 20 A C 1.531 179.104 177.584 -0.018 0.000 1.156 20 A CA 2.776 54.796 52.037 -0.028 0.000 0.683 20 A CB -0.754 18.228 19.000 -0.031 0.000 0.808 20 A HN -0.384 7.727 8.150 -0.043 0.013 0.455 21 K N -2.297 118.104 120.400 0.002 0.000 2.167 21 K HA -0.174 4.148 4.320 0.003 0.000 0.203 21 K C 1.209 177.822 176.600 0.022 0.000 1.052 21 K CA 1.986 58.279 56.287 0.011 0.000 0.956 21 K CB -0.547 31.964 32.500 0.019 0.000 0.735 21 K HN -0.731 7.357 8.250 0.001 0.163 0.451 22 D N -1.117 119.311 120.400 0.047 0.000 2.183 22 D HA -0.059 4.604 4.640 0.038 0.000 0.205 22 D C 1.357 177.671 176.300 0.023 0.000 0.962 22 D CA 2.179 56.209 54.000 0.050 0.000 0.849 22 D CB 0.566 41.423 40.800 0.095 0.000 0.978 22 D HN -0.462 7.947 8.370 0.064 0.000 0.488 23 L N -3.698 117.532 121.223 0.012 0.000 2.592 23 L HA 0.039 4.373 4.340 -0.010 0.000 0.227 23 L C 0.188 177.021 176.870 -0.061 0.000 1.127 23 L CA -0.100 54.727 54.840 -0.022 0.000 0.884 23 L CB 0.665 42.704 42.059 -0.033 0.000 1.065 23 L HN -0.657 7.589 8.230 0.027 0.000 0.457 24 G N -0.051 108.715 108.800 -0.056 0.000 2.366 24 G HA2 -0.311 3.650 3.960 -0.056 0.000 0.299 24 G HA3 -0.311 3.611 3.960 -0.063 0.000 0.299 24 G C -0.418 174.366 174.900 -0.193 0.000 1.020 24 G CA 0.771 45.822 45.100 -0.082 0.000 1.026 24 G HN -0.442 7.651 8.290 -0.029 0.180 0.512 25 V N -4.671 115.100 119.914 -0.240 0.000 3.229 25 V HA 0.349 3.981 4.120 -0.813 0.000 0.310 25 V C -1.312 174.514 176.094 -0.447 0.000 1.206 25 V CA -3.326 58.665 62.300 -0.514 0.000 1.051 25 V CB 1.677 33.286 31.823 -0.356 0.000 1.183 25 V HN -0.613 7.486 8.190 -0.151 0.000 0.466 26 Y N -3.082 117.209 120.300 -0.014 0.000 2.354 26 Y HA 0.203 4.744 4.550 -0.014 0.000 0.322 26 Y C 1.555 177.440 175.900 -0.026 0.000 1.253 26 Y CA -1.507 56.582 58.100 -0.018 0.000 1.272 26 Y CB 0.398 38.846 38.460 -0.021 0.000 1.255 26 Y HN -0.125 7.518 8.280 -1.062 0.000 0.500 27 Q N 0.456 120.332 119.800 0.127 0.000 2.167 27 Q HA -0.329 4.022 4.340 0.017 0.000 0.202 27 Q C 1.658 177.676 176.000 0.029 0.000 0.970 27 Q CA 3.382 59.212 55.803 0.044 0.000 0.855 27 Q CB -0.328 28.426 28.738 0.027 0.000 0.911 27 Q HN 0.568 8.929 8.270 0.151 0.000 0.438 28 S N -3.011 112.726 115.700 0.062 0.000 2.522 28 S HA -0.186 4.259 4.470 -0.043 0.000 0.227 28 S C 0.915 175.535 174.600 0.032 0.000 0.986 28 S CA 2.410 60.618 58.200 0.013 0.000 0.929 28 S CB -0.708 62.496 63.200 0.006 0.000 0.769 28 S HN 0.213 8.571 8.310 0.112 0.020 0.529 29 A N 2.014 124.894 122.820 0.099 0.000 1.935 29 A HA -0.063 4.305 4.320 0.079 0.000 0.214 29 A C 1.696 179.276 177.584 -0.006 0.000 1.178 29 A CA 2.755 54.836 52.037 0.073 0.000 0.640 29 A CB -0.316 18.729 19.000 0.074 0.000 0.825 29 A HN -0.343 7.692 8.150 0.143 0.200 0.447 30 I N -2.029 118.529 120.570 -0.020 0.000 2.617 30 I HA -0.420 3.731 4.170 -0.032 0.000 0.256 30 I C 1.380 177.468 176.117 -0.048 0.000 1.167 30 I CA 3.419 64.699 61.300 -0.032 0.000 1.469 30 I CB -0.056 37.927 38.000 -0.027 0.000 1.098 30 I HN -0.482 7.725 8.210 -0.006 0.000 0.436 31 N N 0.393 119.042 118.700 -0.086 0.000 2.250 31 N HA -0.188 4.459 4.740 -0.154 0.000 0.181 31 N C 1.563 176.900 175.510 -0.289 0.000 1.017 31 N CA 2.647 55.574 53.050 -0.205 0.000 0.866 31 N CB -0.008 38.326 38.487 -0.256 0.000 0.985 31 N HN -0.290 7.941 8.380 -0.065 0.110 0.429 32 K N -0.109 120.192 120.400 -0.164 0.000 2.103 32 K HA -0.174 4.078 4.320 -0.114 0.000 0.204 32 K C 1.778 178.374 176.600 -0.008 0.000 1.052 32 K CA 3.183 59.419 56.287 -0.086 0.000 0.945 32 K CB -0.060 32.417 32.500 -0.038 0.000 0.722 32 K HN -0.520 7.664 8.250 -0.110 0.000 0.443 33 A N -0.604 122.204 122.820 -0.020 0.000 1.930 33 A HA -0.272 4.037 4.320 -0.018 0.000 0.217 33 A C 1.764 179.352 177.584 0.006 0.000 1.175 33 A CA 3.100 55.127 52.037 -0.017 0.000 0.627 33 A CB -0.497 18.480 19.000 -0.038 0.000 0.815 33 A HN -0.420 7.709 8.150 -0.035 0.000 0.443 34 I N -3.296 117.293 120.570 0.032 0.000 2.500 34 I HA -0.415 3.779 4.170 0.040 0.000 0.252 34 I C 1.258 177.475 176.117 0.167 0.000 1.142 34 I CA 2.143 63.492 61.300 0.080 0.000 1.451 34 I CB -1.032 37.027 38.000 0.099 0.000 1.093 34 I HN -0.538 7.666 8.210 0.007 0.011 0.430 35 H N -2.339 116.724 119.070 -0.012 0.000 2.428 35 H HA -0.179 4.373 4.556 -0.007 0.000 0.296 35 H C 1.366 176.686 175.328 -0.014 0.000 1.062 35 H CA 1.714 57.756 56.048 -0.009 0.000 1.350 35 H CB 0.723 30.482 29.762 -0.005 0.000 1.403 35 H HN -0.446 7.875 8.280 0.212 0.087 0.533 36 A N -2.920 119.965 122.820 0.108 0.000 2.132 36 A HA 0.085 4.427 4.320 0.036 0.000 0.213 36 A C 0.125 177.712 177.584 0.004 0.000 1.154 36 A CA 0.150 52.210 52.037 0.039 0.000 0.753 36 A CB 0.409 19.422 19.000 0.021 0.000 0.826 36 A HN -0.054 8.143 8.150 0.110 0.019 0.469 37 G N -1.593 107.207 108.800 0.000 0.000 2.422 37 G HA2 -0.450 3.487 3.960 -0.038 0.000 0.301 37 G HA3 -0.450 3.499 3.960 -0.019 0.000 0.301 37 G C -0.147 174.719 174.900 -0.057 0.000 0.981 37 G CA 0.736 45.819 45.100 -0.029 0.000 0.994 37 G HN -0.432 7.716 8.290 0.025 0.156 0.514 38 R N -0.055 120.400 120.500 -0.075 0.000 4.496 38 R HA -0.101 4.204 4.340 -0.059 0.000 0.211 38 R C -0.758 175.435 176.300 -0.178 0.000 1.738 38 R CA -1.116 54.931 56.100 -0.087 0.000 1.528 38 R CB -1.108 29.155 30.300 -0.062 0.000 1.414 38 R HN -0.342 7.879 8.270 -0.066 0.010 0.812 39 K N -0.841 119.425 120.400 -0.223 0.000 4.430 39 K HA -0.387 3.640 4.320 -0.488 0.000 0.283 39 K C -1.750 174.301 176.600 -0.915 0.000 0.845 39 K CA 0.991 56.977 56.287 -0.501 0.000 0.819 39 K CB -1.462 30.899 32.500 -0.230 0.000 1.735 39 K HN -0.253 7.850 8.250 -0.142 0.061 0.429 40 I N 0.029 120.142 120.570 -0.762 0.000 2.330 40 I HA 0.394 4.372 4.170 -0.580 -0.156 0.286 40 I C -0.776 174.983 176.117 -0.597 0.000 1.025 40 I CA -1.538 59.402 61.300 -0.599 0.000 1.197 40 I CB 0.537 38.376 38.000 -0.268 0.000 1.358 40 I HN -0.400 7.491 8.210 -0.531 0.000 0.467 41 F N 6.454 126.387 119.950 -0.030 0.000 2.408 41 F HA 0.187 4.708 4.527 -0.010 0.000 0.325 41 F C -1.404 174.366 175.800 -0.051 0.000 1.082 41 F CA -1.708 56.276 58.000 -0.027 0.000 1.032 41 F CB 1.882 40.869 39.000 -0.022 0.000 1.259 41 F HN 0.465 8.396 8.300 -0.614 0.000 0.503 42 L N 1.272 122.584 121.223 0.148 0.000 2.401 42 L HA 0.318 4.655 4.340 -0.005 0.000 0.263 42 L C -1.561 175.304 176.870 -0.008 0.000 1.004 42 L CA -0.856 53.996 54.840 0.020 0.000 0.881 42 L CB 1.842 43.889 42.059 -0.020 0.000 1.219 42 L HN 0.287 8.555 8.230 0.196 0.080 0.441 43 T N 8.735 123.305 114.554 0.028 0.000 2.727 43 T HA 0.254 4.740 4.350 0.002 -0.135 0.298 43 T C -0.653 174.047 174.700 -0.001 0.000 0.942 43 T CA 0.272 62.395 62.100 0.038 0.000 0.997 43 T CB 0.134 69.088 68.868 0.143 0.000 0.917 43 T HN 0.194 8.366 8.240 0.040 0.091 0.487 44 I N 8.734 129.253 120.570 -0.086 0.000 2.287 44 I HA 0.140 4.413 4.170 -0.101 -0.164 0.290 44 I C -1.167 174.906 176.117 -0.073 0.000 1.069 44 I CA -0.972 60.254 61.300 -0.123 0.000 1.237 44 I CB -0.600 37.250 38.000 -0.250 0.000 1.418 44 I HN 0.094 8.244 8.210 -0.101 0.000 0.481 45 N N 7.203 125.876 118.700 -0.044 0.000 2.356 45 N HA -0.316 4.691 4.740 -0.043 -0.292 0.252 45 N C 1.358 176.839 175.510 -0.048 0.000 1.241 45 N CA 0.046 53.068 53.050 -0.046 0.000 0.861 45 N CB 0.011 38.466 38.487 -0.054 0.000 1.075 45 N HN -0.131 8.174 8.380 -0.025 0.061 0.461 46 A N 4.174 126.969 122.820 -0.041 0.000 2.093 46 A HA -0.269 4.030 4.320 -0.034 0.000 0.222 46 A C 0.414 177.980 177.584 -0.030 0.000 1.162 46 A CA 2.454 54.471 52.037 -0.033 0.000 0.655 46 A CB -0.136 18.848 19.000 -0.027 0.000 0.805 46 A HN 0.025 8.608 8.150 -0.040 -0.457 0.461 47 D N -2.500 117.881 120.400 -0.032 0.000 2.504 47 D HA -0.005 4.623 4.640 -0.020 0.000 0.243 47 D C 0.356 176.641 176.300 -0.025 0.000 1.203 47 D CA -0.742 53.243 54.000 -0.026 0.000 0.847 47 D CB -0.811 39.972 40.800 -0.028 0.000 0.973 47 D HN -0.475 7.812 8.370 -0.037 0.061 0.490 48 G N -1.296 107.486 108.800 -0.030 0.000 2.187 48 G HA2 -0.412 3.523 3.960 -0.042 0.000 0.261 48 G HA3 -0.412 3.539 3.960 -0.016 0.000 0.261 48 G C -0.487 174.393 174.900 -0.034 0.000 1.000 48 G CA 0.859 45.940 45.100 -0.030 0.000 0.718 48 G HN -0.395 7.752 8.290 -0.034 0.123 0.519 49 S N -0.493 115.185 115.700 -0.037 0.000 2.616 49 S HA 0.073 4.533 4.470 -0.017 0.000 0.277 49 S C -0.941 173.642 174.600 -0.029 0.000 1.234 49 S CA -0.159 58.025 58.200 -0.026 0.000 1.028 49 S CB 1.643 64.826 63.200 -0.028 0.000 0.988 49 S HN -0.583 7.647 8.310 -0.040 0.056 0.522 50 V N 2.286 122.199 119.914 -0.001 0.000 2.769 50 V HA 0.163 4.354 4.120 -0.043 -0.097 0.312 50 V C -0.656 175.519 176.094 0.135 0.000 1.058 50 V CA -1.365 60.938 62.300 0.006 0.000 0.952 50 V CB 2.210 34.022 31.823 -0.019 0.000 1.019 50 V HN 0.087 8.284 8.190 0.012 0.000 0.445 51 Y N 3.326 123.590 120.300 -0.060 0.000 2.477 51 Y HA 0.026 4.559 4.550 -0.028 0.000 0.332 51 Y C -1.918 173.974 175.900 -0.013 0.000 1.151 51 Y CA -0.595 57.486 58.100 -0.032 0.000 1.349 51 Y CB 2.636 41.080 38.460 -0.027 0.000 1.108 51 Y HN 0.042 8.365 8.280 0.071 0.000 0.567 52 A N 6.578 129.259 122.820 -0.232 0.000 2.409 52 A HA 0.388 4.801 4.320 -0.113 -0.160 0.262 52 A C -0.988 176.384 177.584 -0.355 0.000 1.113 52 A CA -0.326 51.586 52.037 -0.207 0.000 0.790 52 A CB 0.775 19.699 19.000 -0.128 0.000 1.046 52 A HN 0.383 8.435 8.150 -0.164 0.000 0.496 53 E N 1.456 121.525 120.200 -0.218 0.000 2.445 53 E HA 0.250 4.441 4.350 -0.265 0.000 0.273 53 E C -2.246 174.303 176.600 -0.085 0.000 0.961 53 E CA -1.492 54.793 56.400 -0.193 0.000 0.807 53 E CB 4.655 34.263 29.700 -0.153 0.000 1.362 53 E HN 0.091 8.401 8.360 -0.084 0.000 0.453 54 E N 0.710 120.876 120.200 -0.057 0.000 2.238 54 E HA 0.782 5.195 4.350 -0.232 -0.203 0.267 54 E C -0.933 175.707 176.600 0.066 0.000 0.887 54 E CA -1.685 54.667 56.400 -0.081 0.000 0.769 54 E CB 2.579 32.228 29.700 -0.085 0.000 1.187 54 E HN 0.216 8.546 8.360 -0.051 0.000 0.416 55 V N 5.112 125.107 119.914 0.135 0.000 2.663 55 V HA 0.219 4.435 4.120 0.160 0.000 0.286 55 V C -1.823 174.411 176.094 0.233 0.000 1.085 55 V CA -0.177 62.277 62.300 0.258 0.000 0.916 55 V CB 1.590 33.663 31.823 0.417 0.000 1.039 55 V HN 0.177 8.351 8.190 -0.027 0.000 0.453 56 K N 7.613 128.100 120.400 0.145 0.000 2.501 56 K HA 0.506 4.914 4.320 0.146 0.000 0.252 56 K C -2.257 174.422 176.600 0.132 0.000 0.934 56 K CA -1.847 54.516 56.287 0.128 0.000 0.797 56 K CB 1.671 34.222 32.500 0.086 0.000 1.270 56 K HN -0.095 8.229 8.250 0.122 0.000 0.431 57 P HA 0.235 4.738 4.420 0.139 0.000 0.275 57 P C -2.137 175.271 177.300 0.180 0.000 1.266 57 P CA -0.432 62.746 63.100 0.130 0.000 0.793 57 P CB 0.674 32.425 31.700 0.084 0.000 1.074 58 F N -0.969 118.993 119.950 0.020 0.000 2.551 58 F HA 0.209 4.745 4.527 0.015 0.000 0.316 58 F C -1.438 174.370 175.800 0.013 0.000 1.089 58 F CA -3.108 54.902 58.000 0.015 0.000 0.915 58 F CB 2.370 41.378 39.000 0.014 0.000 1.186 58 F HN -0.225 8.218 8.300 0.238 0.000 0.456 59 P HA 0.136 2.631 4.420 -3.209 0.000 0.209 59 P C -0.665 176.291 177.300 -0.574 0.000 1.196 59 P CA 0.642 62.946 63.100 -1.327 0.000 0.906 59 P CB 0.519 31.627 31.700 -0.987 0.000 0.754 60 S N -1.618 113.889 115.700 -0.322 0.000 2.288 60 S HA -0.116 4.258 4.470 -0.160 0.000 0.198 60 S C -1.321 173.228 174.600 -0.086 0.000 1.021 60 S CA 1.765 59.865 58.200 -0.166 0.000 0.973 60 S CB 0.484 63.610 63.200 -0.122 0.000 0.946 60 S HN -0.246 7.884 8.310 -0.300 0.000 0.470 61 N N -1.397 117.267 118.700 -0.060 0.000 2.549 61 N HA 0.083 4.821 4.740 -0.003 0.000 0.290 61 N C -1.454 174.049 175.510 -0.012 0.000 1.122 61 N CA -1.027 52.012 53.050 -0.018 0.000 0.885 61 N CB 0.751 39.233 38.487 -0.008 0.000 1.455 61 N HN -0.379 7.958 8.380 -0.071 0.000 0.521 62 K N 1.553 121.956 120.400 0.005 0.000 2.466 62 K HA -0.207 4.116 4.320 0.005 0.000 0.278 62 K C -0.455 176.149 176.600 0.007 0.000 1.048 62 K CA 0.896 57.190 56.287 0.010 0.000 1.088 62 K CB -0.045 32.471 32.500 0.026 0.000 0.884 62 K HN 0.087 8.346 8.250 0.017 0.000 0.478 63 K N 2.362 122.763 120.400 0.002 0.000 2.067 63 K HA -0.084 4.237 4.320 0.002 0.000 0.203 63 K C -0.194 176.409 176.600 0.005 0.000 1.048 63 K CA 1.309 57.597 56.287 0.002 0.000 0.954 63 K CB 0.147 32.646 32.500 -0.002 0.000 0.737 63 K HN 0.413 8.663 8.250 0.000 0.000 0.444 64 T N -1.777 112.781 114.554 0.007 0.000 2.840 64 T HA 0.158 4.513 4.350 0.007 0.000 0.287 64 T C -1.026 173.680 174.700 0.011 0.000 0.991 64 T CA -0.966 61.139 62.100 0.008 0.000 0.964 64 T CB 1.034 69.906 68.868 0.006 0.000 0.954 64 T HN -0.621 7.623 8.240 0.007 0.000 0.438 65 T N 5.937 120.498 114.554 0.012 0.000 2.794 65 T HA -0.081 4.280 4.350 0.018 0.000 0.296 65 T C 0.190 174.897 174.700 0.012 0.000 0.949 65 T CA 0.147 62.256 62.100 0.014 0.000 1.101 65 T CB 0.268 69.144 68.868 0.013 0.000 0.905 65 T HN 0.125 8.371 8.240 0.010 0.000 0.516 66 A N 0.000 122.829 122.820 0.014 0.000 2.254 66 A HA 0.000 4.328 4.320 0.013 0.000 0.244 66 A CA 0.000 52.044 52.037 0.012 0.000 0.836 66 A CB 0.000 19.006 19.000 0.010 0.000 0.831 66 A HN 0.000 8.161 8.150 0.018 0.000 0.486