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 1ata_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 4.285 4.350 -0.109 0.000 0.291 1 E C 0.000 176.479 176.600 -0.202 0.000 1.382 1 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 1 E CB 0.000 29.658 29.700 -0.071 0.000 0.812 2 A N 4.468 127.171 122.820 -0.195 0.000 2.774 2 A HA 0.132 4.073 4.320 -0.632 0.000 0.326 2 A C -0.973 176.444 177.584 -0.278 0.000 1.478 2 A CA -0.416 51.408 52.037 -0.354 0.000 1.099 2 A CB -0.320 18.584 19.000 -0.159 0.000 1.148 2 A HN 0.020 8.100 8.150 -0.116 0.000 0.519 3 E N 3.943 123.929 120.200 -0.355 0.000 2.918 3 E HA -0.319 3.952 4.350 -0.132 0.000 0.232 3 E C -0.451 176.106 176.600 -0.071 0.000 1.073 3 E CA 0.673 56.957 56.400 -0.193 0.000 0.949 3 E CB -0.231 29.341 29.700 -0.214 0.000 0.937 3 E HN 0.208 8.279 8.360 -0.482 0.000 0.536 4 K N 0.612 121.000 120.400 -0.019 0.000 2.285 4 K HA -0.142 4.230 4.320 0.087 0.000 0.255 4 K C -0.248 176.381 176.600 0.049 0.000 1.000 4 K CA -0.072 56.239 56.287 0.041 0.000 0.887 4 K CB 0.296 32.810 32.500 0.023 0.000 0.997 4 K HN -0.289 7.939 8.250 -0.037 0.000 0.510 5 c N -1.246 117.386 118.600 0.053 0.000 2.576 5 c HA 0.192 4.793 4.570 0.050 0.000 0.394 5 c C 1.441 175.540 174.090 0.016 0.000 1.876 5 c CA -1.229 55.123 56.329 0.040 0.000 1.858 5 c CB 0.690 43.219 42.510 0.031 0.000 1.943 5 c HN 0.541 8.799 8.230 0.048 0.000 0.479 6 T N -1.152 113.407 114.554 0.009 0.000 2.898 6 T HA -0.071 4.282 4.350 0.006 0.000 0.241 6 T C 0.214 174.913 174.700 -0.001 0.000 1.024 6 T CA 1.121 63.224 62.100 0.004 0.000 1.174 6 T CB 0.575 69.445 68.868 0.004 0.000 0.873 6 T HN 0.114 8.360 8.240 0.010 0.000 0.422 7 K N 2.188 122.583 120.400 -0.008 0.000 2.258 7 K HA 0.183 4.501 4.320 -0.004 0.000 0.264 7 K C -1.980 174.604 176.600 -0.027 0.000 1.007 7 K CA -1.342 54.938 56.287 -0.013 0.000 0.941 7 K CB 0.179 32.668 32.500 -0.018 0.000 0.966 7 K HN 0.030 8.275 8.250 -0.009 0.000 0.480 8 P HA -0.079 4.330 4.420 -0.018 0.000 0.280 8 P C -0.254 176.975 177.300 -0.119 0.000 1.278 8 P CA -0.268 62.819 63.100 -0.022 0.000 0.787 8 P CB 0.528 32.255 31.700 0.044 0.000 1.163 9 N N -5.574 112.975 118.700 -0.251 0.000 3.600 9 N HA -0.489 3.116 4.740 -1.891 0.000 0.201 9 N C -0.407 174.756 175.510 -0.578 0.000 0.245 9 N CA 2.664 55.261 53.050 -0.756 0.000 2.387 9 N CB -1.711 36.586 38.487 -0.316 0.000 1.323 9 N HN 0.069 8.380 8.380 -0.115 0.000 0.383 10 E N 4.528 124.551 120.200 -0.295 0.000 2.672 10 E HA -0.387 3.905 4.350 -0.211 -0.069 0.234 10 E C -1.192 175.314 176.600 -0.156 0.000 1.162 10 E CA 1.077 57.360 56.400 -0.196 0.000 0.952 10 E CB -1.192 28.443 29.700 -0.108 0.000 0.987 10 E HN 0.018 8.231 8.360 -0.216 0.017 0.507 11 Q N 3.139 122.839 119.800 -0.167 0.000 2.496 11 Q HA 0.366 4.704 4.340 -0.004 0.000 0.286 11 Q C -0.875 175.140 176.000 0.024 0.000 1.103 11 Q CA -2.516 53.256 55.803 -0.052 0.000 0.813 11 Q CB 4.565 33.258 28.738 -0.076 0.000 1.444 11 Q HN 0.505 8.558 8.270 -0.218 0.086 0.443 12 W N 1.144 122.410 121.300 -0.057 0.000 2.223 12 W HA -0.171 4.466 4.660 -0.038 0.000 0.334 12 W C -1.436 175.065 176.519 -0.031 0.000 1.334 12 W CA 1.520 58.842 57.345 -0.037 0.000 1.246 12 W CB 0.318 29.763 29.460 -0.024 0.000 1.184 12 W HN 0.171 8.508 8.180 0.263 0.000 0.563 13 T N 5.369 119.347 114.554 -0.959 0.000 2.921 13 T HA 0.298 4.453 4.350 -0.326 0.000 0.297 13 T C -0.471 173.735 174.700 -0.824 0.000 1.013 13 T CA -1.518 60.206 62.100 -0.626 0.000 0.990 13 T CB 2.550 71.213 68.868 -0.341 0.000 1.023 13 T HN -0.236 7.186 8.240 -1.364 0.000 0.447 14 K N 5.652 125.829 120.400 -0.371 0.000 2.459 14 K HA 0.071 4.239 4.320 -0.254 0.000 0.193 14 K C -0.888 175.618 176.600 -0.156 0.000 1.030 14 K CA 0.963 57.141 56.287 -0.181 0.000 1.026 14 K CB 0.399 32.937 32.500 0.062 0.000 0.809 14 K HN 0.445 8.589 8.250 -0.177 0.000 0.504 15 c N -0.428 118.070 118.600 -0.171 0.000 3.233 15 c HA 0.499 5.153 4.570 -0.108 -0.149 0.299 15 c C 0.093 174.107 174.090 -0.128 0.000 1.060 15 c CA -2.122 54.137 56.329 -0.116 0.000 1.382 15 c CB -0.639 41.834 42.510 -0.061 0.000 1.828 15 c HN -0.558 7.489 8.230 -0.201 0.062 0.530 16 G N 3.423 112.132 108.800 -0.151 0.000 2.679 16 G HA2 0.168 4.059 3.960 -0.136 0.000 0.202 16 G HA3 0.168 4.099 3.960 -0.148 -0.059 0.202 16 G C -0.878 173.971 174.900 -0.085 0.000 1.566 16 G CA -0.201 44.820 45.100 -0.133 0.000 1.074 16 G HN -0.085 8.105 8.290 -0.167 0.000 0.564 17 G N -0.861 107.895 108.800 -0.074 0.000 2.715 17 G HA2 -0.259 3.672 3.960 -0.048 0.000 0.221 17 G HA3 -0.259 3.674 3.960 -0.045 0.000 0.221 17 G C -0.944 173.931 174.900 -0.043 0.000 1.204 17 G CA -0.501 44.569 45.100 -0.051 0.000 1.063 17 G HN -0.501 7.889 8.290 -0.083 -0.149 0.586 18 c N 3.411 121.991 118.600 -0.032 0.000 2.574 18 c HA 0.352 4.906 4.570 -0.028 0.000 0.335 18 c C -0.849 173.227 174.090 -0.023 0.000 1.493 18 c CA -0.756 55.558 56.329 -0.026 0.000 2.217 18 c CB 0.762 43.261 42.510 -0.018 0.000 2.056 18 c HN 0.277 8.489 8.230 -0.029 0.000 0.607 19 E N -0.139 120.050 120.200 -0.017 0.000 2.233 19 E HA 0.085 4.435 4.350 -0.001 0.000 0.223 19 E C -1.857 174.741 176.600 -0.004 0.000 1.048 19 E CA -0.650 55.745 56.400 -0.008 0.000 0.883 19 E CB 2.849 32.541 29.700 -0.012 0.000 1.925 19 E HN -0.015 8.335 8.360 -0.017 0.000 0.460 20 G N -2.418 106.381 108.800 -0.002 0.000 2.552 20 G HA2 0.661 4.732 3.960 0.005 0.000 0.318 20 G HA3 0.661 4.706 3.960 0.010 -0.079 0.318 20 G C -1.621 173.239 174.900 -0.068 0.000 1.240 20 G CA -0.978 44.116 45.100 -0.010 0.000 1.002 20 G HN 0.168 8.461 8.290 0.005 0.000 0.493 21 T N -3.957 110.543 114.554 -0.091 0.000 2.778 21 T HA 0.337 4.576 4.350 -0.185 0.000 0.293 21 T C -0.875 173.663 174.700 -0.271 0.000 1.144 21 T CA -2.595 59.412 62.100 -0.154 0.000 1.010 21 T CB 2.435 71.263 68.868 -0.067 0.000 1.325 21 T HN -0.033 8.044 8.240 -0.034 0.142 0.515 22 c N 1.480 119.920 118.600 -0.268 0.000 2.525 22 c HA -0.072 4.061 4.570 -0.727 0.000 0.279 22 c C 0.096 174.266 174.090 0.134 0.000 1.437 22 c CA 0.698 56.898 56.329 -0.216 0.000 1.704 22 c CB -3.002 39.449 42.510 -0.099 0.000 1.672 22 c HN 0.663 8.778 8.230 -0.191 0.000 0.582 23 A N -2.374 120.499 122.820 0.089 0.000 2.530 23 A HA 0.218 4.629 4.320 0.152 0.000 0.214 23 A C -0.905 176.741 177.584 0.104 0.000 1.352 23 A CA 0.354 52.459 52.037 0.113 0.000 1.035 23 A CB 2.055 21.088 19.000 0.056 0.000 1.296 23 A HN -0.690 7.328 8.150 0.010 0.137 0.563 24 Q N -1.477 118.379 119.800 0.094 0.000 3.147 24 Q HA 0.154 4.545 4.340 0.085 0.000 0.224 24 Q C -0.292 175.761 176.000 0.088 0.000 0.901 24 Q CA -0.538 55.312 55.803 0.078 0.000 0.729 24 Q CB 1.560 30.322 28.738 0.039 0.000 1.363 24 Q HN -0.348 7.832 8.270 0.067 0.130 0.467 25 K N 2.755 123.246 120.400 0.152 0.000 2.189 25 K HA -0.322 4.125 4.320 0.212 0.000 0.207 25 K C -1.057 175.593 176.600 0.083 0.000 1.046 25 K CA 2.430 58.816 56.287 0.164 0.000 0.928 25 K CB -0.076 32.524 32.500 0.167 0.000 0.720 25 K HN 0.332 8.686 8.250 0.173 0.000 0.458 26 I N -4.656 115.949 120.570 0.059 0.000 2.500 26 I HA 0.012 4.202 4.170 0.032 0.000 0.286 26 I C -1.874 174.258 176.117 0.024 0.000 1.063 26 I CA -1.247 60.075 61.300 0.036 0.000 1.062 26 I CB 1.570 39.590 38.000 0.033 0.000 1.223 26 I HN -0.717 7.504 8.210 0.062 0.027 0.435 27 V N 7.474 127.396 119.914 0.014 0.000 2.465 27 V HA 0.385 4.512 4.120 0.011 0.000 0.279 27 V C -1.356 174.741 176.094 0.005 0.000 1.045 27 V CA -4.151 58.154 62.300 0.008 0.000 0.938 27 V CB 0.882 32.705 31.823 -0.000 0.000 0.986 27 V HN -0.003 8.194 8.190 0.012 0.000 0.467 28 P HA 0.013 4.435 4.420 0.004 0.000 0.266 28 P C -1.550 175.749 177.300 -0.001 0.000 1.195 28 P CA 0.127 63.228 63.100 0.003 0.000 0.768 28 P CB 0.904 32.606 31.700 0.003 0.000 0.838 29 c N 1.193 119.792 118.600 -0.002 0.000 2.924 29 c HA 0.347 4.914 4.570 -0.005 0.000 0.400 29 c C 0.779 174.866 174.090 -0.005 0.000 1.032 29 c CA -0.418 55.907 56.329 -0.005 0.000 1.236 29 c CB 2.093 44.599 42.510 -0.008 0.000 1.660 29 c HN 0.096 8.325 8.230 -0.001 0.000 0.510 30 T N -0.844 113.707 114.554 -0.005 0.000 3.098 30 T HA -0.163 4.184 4.350 -0.004 0.000 0.266 30 T C 0.296 174.992 174.700 -0.006 0.000 1.145 30 T CA 1.209 63.306 62.100 -0.005 0.000 1.092 30 T CB 0.029 68.894 68.868 -0.004 0.000 0.908 30 T HN 0.290 8.527 8.240 -0.005 0.000 0.526 31 R N 1.808 122.303 120.500 -0.009 0.000 3.160 31 R HA -0.076 4.258 4.340 -0.010 0.000 0.266 31 R C -0.473 175.821 176.300 -0.011 0.000 1.167 31 R CA 0.176 56.270 56.100 -0.011 0.000 1.124 31 R CB 0.503 30.794 30.300 -0.015 0.000 1.034 31 R HN -0.135 8.055 8.270 -0.009 0.074 0.536 32 E N -1.737 118.455 120.200 -0.014 0.000 2.949 32 E HA 0.071 4.415 4.350 -0.011 0.000 0.182 32 E C -1.027 175.561 176.600 -0.020 0.000 1.154 32 E CA -0.101 56.291 56.400 -0.014 0.000 1.205 32 E CB 1.054 30.747 29.700 -0.012 0.000 1.865 32 E HN -0.080 8.270 8.360 -0.016 0.000 0.516 33 c N 0.135 118.719 118.600 -0.025 0.000 3.018 33 c HA 0.173 4.860 4.570 -0.042 -0.142 0.413 33 c C -1.346 172.716 174.090 -0.047 0.000 1.015 33 c CA -0.933 55.373 56.329 -0.038 0.000 1.233 33 c CB 1.991 44.479 42.510 -0.036 0.000 1.630 33 c HN -0.044 8.172 8.230 -0.023 0.000 0.532 34 K N 4.457 124.821 120.400 -0.060 0.000 2.336 34 K HA 0.121 4.411 4.320 -0.050 0.000 0.262 34 K C -1.349 175.202 176.600 -0.083 0.000 0.992 34 K CA -0.525 55.722 56.287 -0.066 0.000 0.927 34 K CB 0.179 32.633 32.500 -0.076 0.000 0.956 34 K HN -0.062 8.044 8.250 -0.062 0.107 0.495 35 P HA 0.006 4.397 4.420 -0.049 0.000 0.270 35 P C -2.358 174.856 177.300 -0.143 0.000 1.221 35 P CA -1.165 61.894 63.100 -0.070 0.000 0.788 35 P CB -0.953 30.724 31.700 -0.039 0.000 0.904 36 P HA -0.071 4.242 4.420 -0.522 -0.206 0.263 36 P C -1.149 175.835 177.300 -0.527 0.000 1.195 36 P CA 0.300 63.183 63.100 -0.362 0.000 0.762 36 P CB 0.713 32.423 31.700 0.018 0.000 0.799 37 R N 3.340 123.297 120.500 -0.904 0.000 2.765 37 R HA 0.081 4.214 4.340 -0.345 0.000 0.277 37 R C -1.539 174.467 176.300 -0.490 0.000 1.028 37 R CA -0.759 55.021 56.100 -0.534 0.000 0.860 37 R CB 3.150 33.320 30.300 -0.216 0.000 1.270 37 R HN 0.194 7.820 8.270 -1.072 0.000 0.484 38 c N 2.359 120.870 118.600 -0.148 0.000 2.634 38 c HA -0.005 4.690 4.570 -0.044 -0.151 0.418 38 c C -0.039 173.973 174.090 -0.130 0.000 1.373 38 c CA 0.627 56.916 56.329 -0.067 0.000 1.756 38 c CB -2.412 40.118 42.510 0.033 0.000 2.589 38 c HN 0.390 8.615 8.230 -0.009 0.000 0.602 39 E N 4.803 124.914 120.200 -0.148 0.000 2.331 39 E HA 0.128 4.407 4.350 -0.118 0.000 0.263 39 E C -2.011 174.493 176.600 -0.160 0.000 1.224 39 E CA -1.050 55.264 56.400 -0.143 0.000 0.898 39 E CB 3.758 33.366 29.700 -0.155 0.000 1.591 39 E HN 0.840 8.995 8.360 -0.142 0.120 0.463 40 c N -1.390 117.128 118.600 -0.138 0.000 2.649 40 c HA 0.099 4.526 4.570 -0.240 0.000 0.377 40 c C -0.407 173.624 174.090 -0.098 0.000 1.321 40 c CA 1.091 57.334 56.329 -0.143 0.000 2.368 40 c CB 0.128 42.596 42.510 -0.070 0.000 2.597 40 c HN 0.488 8.651 8.230 -0.112 0.000 0.678 41 I N 2.516 123.066 120.570 -0.033 0.000 2.503 41 I HA 0.154 4.425 4.170 0.027 -0.085 0.282 41 I C -1.021 175.223 176.117 0.213 0.000 1.059 41 I CA -0.700 60.648 61.300 0.080 0.000 1.081 41 I CB 1.559 39.616 38.000 0.095 0.000 1.210 41 I HN 0.388 8.574 8.210 -0.041 0.000 0.450 42 A N 8.674 131.567 122.820 0.122 0.000 1.898 42 A HA 0.112 4.518 4.320 0.144 0.000 0.214 42 A C 1.283 178.938 177.584 0.117 0.000 1.183 42 A CA 2.602 54.710 52.037 0.119 0.000 0.622 42 A CB 0.446 19.488 19.000 0.069 0.000 0.824 42 A HN 0.559 9.028 8.150 0.069 -0.278 0.444 43 S N -2.352 113.405 115.700 0.095 0.000 2.528 43 S HA -0.248 4.262 4.470 0.066 0.000 0.244 43 S C 0.457 175.113 174.600 0.094 0.000 0.982 43 S CA 1.891 60.138 58.200 0.079 0.000 0.953 43 S CB -0.453 62.785 63.200 0.063 0.000 0.754 43 S HN 0.201 8.560 8.310 0.081 0.000 0.529 44 A N -0.008 122.899 122.820 0.144 0.000 1.963 44 A HA 0.198 4.577 4.320 0.099 0.000 0.207 44 A C 0.056 177.645 177.584 0.009 0.000 1.243 44 A CA 0.430 52.549 52.037 0.137 0.000 0.728 44 A CB 1.605 20.807 19.000 0.337 0.000 0.895 44 A HN -0.689 7.357 8.150 0.184 0.214 0.467 45 G N -3.657 105.149 108.800 0.010 0.000 2.363 45 G HA2 -0.175 3.852 3.960 0.113 0.000 0.213 45 G HA3 -0.175 3.700 3.960 -0.140 0.000 0.213 45 G C -1.989 172.788 174.900 -0.206 0.000 1.028 45 G CA -0.077 44.987 45.100 -0.060 0.000 0.822 45 G HN -0.694 7.685 8.290 0.148 0.000 0.536 46 F N 0.686 120.667 119.950 0.051 0.000 2.404 46 F HA 0.185 4.703 4.527 -0.016 0.000 0.339 46 F C -1.115 174.616 175.800 -0.115 0.000 1.105 46 F CA 0.217 58.204 58.000 -0.022 0.000 1.087 46 F CB 1.628 40.617 39.000 -0.017 0.000 1.143 46 F HN -0.693 7.750 8.300 0.239 0.000 0.491 47 V N -3.793 116.081 119.914 -0.067 0.000 3.103 47 V HA 0.537 4.669 4.120 -0.177 -0.118 0.318 47 V C -1.253 174.775 176.094 -0.110 0.000 1.114 47 V CA -3.531 58.633 62.300 -0.227 0.000 1.020 47 V CB 2.935 34.383 31.823 -0.625 0.000 1.085 47 V HN 0.972 9.039 8.190 -0.038 0.100 0.446 48 R N 0.386 120.818 120.500 -0.113 0.000 2.295 48 R HA 0.308 4.783 4.340 -0.047 -0.163 0.324 48 R C -0.859 175.398 176.300 -0.072 0.000 0.968 48 R CA -1.330 54.730 56.100 -0.068 0.000 0.837 48 R CB 0.855 31.124 30.300 -0.051 0.000 1.133 48 R HN -0.234 7.952 8.270 -0.140 0.000 0.450 49 D N 4.341 124.710 120.400 -0.053 0.000 2.362 49 D HA -0.075 4.533 4.640 -0.055 0.000 0.242 49 D C 1.098 177.378 176.300 -0.033 0.000 1.132 49 D CA 0.081 54.055 54.000 -0.043 0.000 0.907 49 D CB 2.789 43.573 40.800 -0.027 0.000 1.195 49 D HN 0.311 8.538 8.370 -0.041 0.118 0.429 50 A N 4.631 127.434 122.820 -0.027 0.000 2.104 50 A HA -0.228 4.079 4.320 -0.022 0.000 0.223 50 A C 0.737 178.311 177.584 -0.017 0.000 1.164 50 A CA 2.253 54.278 52.037 -0.020 0.000 0.659 50 A CB -0.114 18.878 19.000 -0.014 0.000 0.808 50 A HN 0.572 8.705 8.150 -0.027 0.000 0.465 51 Q N -3.027 116.763 119.800 -0.016 0.000 2.253 51 Q HA -0.025 4.308 4.340 -0.012 0.000 0.210 51 Q C 0.057 176.047 176.000 -0.016 0.000 0.907 51 Q CA -0.922 54.873 55.803 -0.014 0.000 0.948 51 Q CB -0.195 28.537 28.738 -0.010 0.000 1.033 51 Q HN -0.675 7.735 8.270 -0.017 -0.151 0.471 52 G N 0.472 109.259 108.800 -0.020 0.000 2.341 52 G HA2 -0.402 3.542 3.960 -0.026 0.000 0.292 52 G HA3 -0.402 3.545 3.960 -0.021 0.000 0.292 52 G C -1.091 173.795 174.900 -0.023 0.000 1.021 52 G CA 0.765 45.851 45.100 -0.023 0.000 0.905 52 G HN 0.305 8.384 8.290 -0.022 0.198 0.508 53 N N -0.703 117.983 118.700 -0.023 0.000 2.407 53 N HA 0.148 4.875 4.740 -0.021 0.000 0.277 53 N C -1.467 174.033 175.510 -0.017 0.000 0.995 53 N CA -0.574 52.465 53.050 -0.019 0.000 0.903 53 N CB 2.851 41.331 38.487 -0.012 0.000 1.218 53 N HN -0.606 7.751 8.380 -0.024 0.009 0.487 54 c N 7.376 125.964 118.600 -0.020 0.000 2.619 54 c HA 0.366 5.130 4.570 -0.002 -0.194 0.389 54 c C -0.458 173.657 174.090 0.042 0.000 1.314 54 c CA -0.418 55.908 56.329 -0.006 0.000 1.678 54 c CB -1.676 40.806 42.510 -0.047 0.000 2.398 54 c HN 0.821 9.034 8.230 -0.029 0.000 0.582 55 I N 2.993 123.616 120.570 0.088 0.000 2.894 55 I HA 0.665 5.129 4.170 0.192 -0.179 0.302 55 I C -1.349 174.884 176.117 0.193 0.000 1.188 55 I CA -2.518 58.870 61.300 0.147 0.000 1.014 55 I CB 3.704 41.740 38.000 0.060 0.000 1.242 55 I HN 0.782 8.919 8.210 0.049 0.103 0.430 56 K N 1.500 122.030 120.400 0.216 0.000 2.457 56 K HA -0.303 3.851 4.320 -0.277 0.000 0.269 56 K C -0.519 176.072 176.600 -0.015 0.000 0.969 56 K CA 1.916 58.189 56.287 -0.023 0.000 0.921 56 K CB 0.069 32.543 32.500 -0.043 0.000 0.940 56 K HN 0.178 8.663 8.250 0.252 -0.084 0.517 57 F N 0.428 120.298 119.950 -0.134 0.000 2.234 57 F HA -0.238 4.265 4.527 -0.040 0.000 0.299 57 F C 2.476 178.246 175.800 -0.050 0.000 1.087 57 F CA 3.138 61.094 58.000 -0.074 0.000 1.340 57 F CB 0.651 39.595 39.000 -0.093 0.000 1.031 57 F HN -0.359 7.933 8.300 -0.014 0.000 0.500 58 E N -1.485 118.818 120.200 0.172 0.000 2.204 58 E HA -0.287 4.130 4.350 0.111 0.000 0.194 58 E C 0.287 176.932 176.600 0.076 0.000 0.989 58 E CA 2.633 59.092 56.400 0.099 0.000 0.824 58 E CB -0.370 29.354 29.700 0.040 0.000 0.756 58 E HN 0.353 8.764 8.360 0.111 0.015 0.477 59 D N -3.329 117.108 120.400 0.062 0.000 2.338 59 D HA -0.004 4.660 4.640 0.040 0.000 0.239 59 D C -0.307 176.014 176.300 0.035 0.000 1.095 59 D CA 0.174 54.200 54.000 0.044 0.000 0.888 59 D CB -0.962 39.865 40.800 0.045 0.000 0.899 59 D HN -0.094 8.176 8.370 0.060 0.135 0.525 60 c N -0.236 118.396 118.600 0.053 0.000 2.700 60 c HA -0.058 4.510 4.570 -0.003 0.000 0.397 60 c C -1.006 173.106 174.090 0.037 0.000 1.301 60 c CA -0.759 55.592 56.329 0.038 0.000 2.219 60 c CB -1.210 41.359 42.510 0.099 0.000 2.699 60 c HN -0.608 7.451 8.230 0.089 0.225 0.669 61 P HA -0.021 4.410 4.420 0.018 0.000 0.293 61 P C -1.469 175.849 177.300 0.030 0.000 1.285 61 P CA 0.038 63.151 63.100 0.022 0.000 0.775 61 P CB 0.605 32.315 31.700 0.015 0.000 1.351 62 K N 0.000 120.414 120.400 0.023 0.000 0.000 62 K HA 0.000 4.337 4.320 0.028 0.000 0.000 62 K CA 0.000 56.301 56.287 0.023 0.000 0.000 62 K CB 0.000 32.510 32.500 0.017 0.000 0.000 62 K HN 0.000 8.261 8.250 0.019 0.000 0.000