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 1atb_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 4.320 4.350 -0.049 0.000 0.291 1 E C 0.000 176.517 176.600 -0.139 0.000 1.382 1 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 2 A N 4.741 127.472 122.820 -0.148 0.000 2.354 2 A HA 0.084 4.111 4.320 -0.489 0.000 0.281 2 A C 0.311 177.729 177.584 -0.277 0.000 1.174 2 A CA -0.085 51.756 52.037 -0.326 0.000 0.828 2 A CB 0.237 19.100 19.000 -0.230 0.000 1.099 2 A HN 0.182 8.284 8.150 -0.080 0.000 0.516 3 E N 2.936 122.901 120.200 -0.392 0.000 2.604 3 E HA -0.198 4.064 4.350 -0.147 0.000 0.267 3 E C -0.783 175.775 176.600 -0.070 0.000 0.970 3 E CA 0.683 56.954 56.400 -0.215 0.000 0.956 3 E CB 0.937 30.485 29.700 -0.253 0.000 0.939 3 E HN 0.268 8.292 8.360 -0.560 0.000 0.465 4 K N 0.745 121.137 120.400 -0.014 0.000 2.139 4 K HA 0.378 4.750 4.320 0.086 0.000 0.243 4 K C -0.555 176.073 176.600 0.046 0.000 0.983 4 K CA -1.215 55.097 56.287 0.041 0.000 0.890 4 K CB 1.459 33.973 32.500 0.023 0.000 1.090 4 K HN 0.070 8.300 8.250 -0.033 0.000 0.445 5 c N 0.564 119.193 118.600 0.049 0.000 2.551 5 c HA 0.143 4.739 4.570 0.043 0.000 0.377 5 c C 0.990 175.088 174.090 0.013 0.000 1.622 5 c CA -1.530 54.819 56.329 0.034 0.000 1.980 5 c CB 0.192 42.716 42.510 0.024 0.000 1.946 5 c HN 0.569 8.827 8.230 0.048 0.000 0.525 6 T N -2.171 112.387 114.554 0.007 0.000 3.021 6 T HA 0.021 4.374 4.350 0.005 0.000 0.245 6 T C -0.450 174.248 174.700 -0.002 0.000 1.028 6 T CA 1.445 63.546 62.100 0.003 0.000 1.139 6 T CB 0.199 69.069 68.868 0.003 0.000 0.884 6 T HN 0.015 8.260 8.240 0.008 0.000 0.457 7 K N 3.131 123.525 120.400 -0.010 0.000 2.185 7 K HA 0.278 4.593 4.320 -0.007 0.000 0.271 7 K C -2.060 174.521 176.600 -0.032 0.000 1.013 7 K CA -2.099 54.178 56.287 -0.017 0.000 0.943 7 K CB -0.437 32.050 32.500 -0.022 0.000 0.998 7 K HN -0.488 7.755 8.250 -0.011 0.000 0.468 8 P HA -0.069 4.337 4.420 -0.024 0.000 0.280 8 P C -0.123 177.098 177.300 -0.132 0.000 1.278 8 P CA -0.323 62.758 63.100 -0.031 0.000 0.787 8 P CB 0.550 32.269 31.700 0.032 0.000 1.163 9 N N -5.302 113.236 118.700 -0.270 0.000 3.721 9 N HA -0.482 3.106 4.740 -1.919 0.000 0.208 9 N C -0.419 174.734 175.510 -0.594 0.000 0.203 9 N CA 2.642 55.221 53.050 -0.785 0.000 2.712 9 N CB -1.615 36.657 38.487 -0.359 0.000 1.282 9 N HN 0.096 8.395 8.380 -0.135 0.000 0.366 10 E N 4.569 124.585 120.200 -0.306 0.000 2.734 10 E HA -0.384 3.899 4.350 -0.212 -0.060 0.235 10 E C -1.389 175.116 176.600 -0.157 0.000 1.107 10 E CA 1.223 57.503 56.400 -0.200 0.000 0.951 10 E CB -0.868 28.765 29.700 -0.113 0.000 0.955 10 E HN 0.005 8.206 8.360 -0.229 0.021 0.515 11 Q N 3.608 123.312 119.800 -0.159 0.000 2.496 11 Q HA 0.369 4.711 4.340 0.002 0.000 0.286 11 Q C -0.959 175.061 176.000 0.034 0.000 1.103 11 Q CA -2.659 53.119 55.803 -0.042 0.000 0.813 11 Q CB 4.688 33.391 28.738 -0.059 0.000 1.444 11 Q HN 0.534 8.591 8.270 -0.205 0.090 0.443 12 W N 1.474 122.743 121.300 -0.052 0.000 2.257 12 W HA -0.201 4.438 4.660 -0.035 0.000 0.337 12 W C -1.513 174.990 176.519 -0.026 0.000 1.321 12 W CA 1.981 59.306 57.345 -0.034 0.000 1.267 12 W CB 0.262 29.709 29.460 -0.021 0.000 1.187 12 W HN 0.419 8.761 8.180 0.270 0.000 0.565 13 T N 4.841 118.827 114.554 -0.947 0.000 2.952 13 T HA 0.308 4.470 4.350 -0.315 0.000 0.305 13 T C -0.592 173.614 174.700 -0.822 0.000 1.064 13 T CA -1.466 60.263 62.100 -0.617 0.000 1.008 13 T CB 2.651 71.318 68.868 -0.334 0.000 1.078 13 T HN -0.237 7.176 8.240 -1.379 0.000 0.459 14 K N 5.059 125.240 120.400 -0.364 0.000 2.365 14 K HA 0.093 4.259 4.320 -0.256 0.000 0.197 14 K C -0.435 176.068 176.600 -0.162 0.000 1.042 14 K CA 1.428 57.603 56.287 -0.186 0.000 0.987 14 K CB 0.499 33.028 32.500 0.047 0.000 0.779 14 K HN 0.425 8.569 8.250 -0.177 0.000 0.484 15 c N 0.570 119.072 118.600 -0.163 0.000 2.654 15 c HA 0.448 5.106 4.570 -0.109 -0.152 0.315 15 c C -0.728 173.287 174.090 -0.125 0.000 1.054 15 c CA -2.019 54.242 56.329 -0.113 0.000 1.419 15 c CB -0.629 41.845 42.510 -0.060 0.000 1.889 15 c HN -0.574 7.508 8.230 -0.178 0.041 0.447 16 G N 3.397 112.112 108.800 -0.143 0.000 2.630 16 G HA2 0.406 4.292 3.960 -0.123 0.000 0.223 16 G HA3 0.406 4.356 3.960 -0.147 -0.078 0.223 16 G C -0.423 174.427 174.900 -0.083 0.000 1.434 16 G CA -0.861 44.163 45.100 -0.126 0.000 1.057 16 G HN -0.255 7.945 8.290 -0.151 0.000 0.570 17 G N -0.038 108.718 108.800 -0.074 0.000 4.655 17 G HA2 -0.459 3.471 3.960 -0.050 0.000 0.220 17 G HA3 -0.459 3.472 3.960 -0.048 0.000 0.220 17 G C -0.321 174.554 174.900 -0.042 0.000 1.403 17 G CA 0.856 45.924 45.100 -0.053 0.000 0.931 17 G HN -0.281 8.246 8.290 -0.083 -0.287 0.654 18 c N 3.575 122.152 118.600 -0.038 0.000 2.382 18 c HA 0.137 4.692 4.570 -0.024 0.000 0.363 18 c C -1.639 172.437 174.090 -0.025 0.000 1.213 18 c CA 0.723 57.036 56.329 -0.027 0.000 2.363 18 c CB 0.946 43.445 42.510 -0.020 0.000 2.397 18 c HN -0.083 8.062 8.230 -0.042 0.060 0.573 19 E N 0.071 120.261 120.200 -0.016 0.000 1.616 19 E HA 0.061 4.411 4.350 -0.000 0.000 0.166 19 E C -2.309 174.293 176.600 0.002 0.000 1.791 19 E CA -0.297 56.099 56.400 -0.006 0.000 1.091 19 E CB 2.657 32.349 29.700 -0.014 0.000 1.718 19 E HN 0.115 8.467 8.360 -0.014 0.000 0.657 20 G N -3.217 105.584 108.800 0.002 0.000 2.816 20 G HA2 0.741 4.817 3.960 0.011 0.000 0.288 20 G HA3 0.741 4.804 3.960 0.022 -0.090 0.288 20 G C -1.733 173.135 174.900 -0.053 0.000 1.334 20 G CA -1.010 44.090 45.100 -0.000 0.000 0.978 20 G HN 0.106 8.398 8.290 0.003 0.000 0.493 21 T N -3.965 110.544 114.554 -0.074 0.000 2.778 21 T HA 0.344 4.666 4.350 -0.179 -0.079 0.293 21 T C -1.067 173.475 174.700 -0.262 0.000 1.144 21 T CA -2.273 59.739 62.100 -0.145 0.000 1.010 21 T CB 2.534 71.363 68.868 -0.066 0.000 1.325 21 T HN -0.053 8.037 8.240 -0.020 0.138 0.515 22 c N 0.942 119.376 118.600 -0.276 0.000 2.526 22 c HA -0.063 4.011 4.570 -0.828 0.000 0.286 22 c C 0.070 174.238 174.090 0.130 0.000 1.416 22 c CA 0.838 57.018 56.329 -0.249 0.000 1.671 22 c CB -2.874 39.557 42.510 -0.132 0.000 1.650 22 c HN 0.670 8.781 8.230 -0.198 0.000 0.590 23 A N -2.081 120.793 122.820 0.090 0.000 2.530 23 A HA 0.221 4.630 4.320 0.149 0.000 0.214 23 A C -0.849 176.798 177.584 0.105 0.000 1.352 23 A CA 0.371 52.475 52.037 0.112 0.000 1.035 23 A CB 2.093 21.125 19.000 0.054 0.000 1.296 23 A HN -0.668 7.350 8.150 0.013 0.139 0.563 24 Q N -1.378 118.478 119.800 0.095 0.000 3.147 24 Q HA 0.176 4.568 4.340 0.085 0.000 0.224 24 Q C -0.333 175.722 176.000 0.092 0.000 0.901 24 Q CA -0.564 55.286 55.803 0.079 0.000 0.729 24 Q CB 1.366 30.128 28.738 0.041 0.000 1.363 24 Q HN -0.373 7.817 8.270 0.069 0.121 0.467 25 K N 2.672 123.163 120.400 0.152 0.000 2.189 25 K HA -0.326 4.118 4.320 0.207 0.000 0.207 25 K C -1.063 175.588 176.600 0.086 0.000 1.046 25 K CA 2.560 58.945 56.287 0.164 0.000 0.928 25 K CB -0.009 32.590 32.500 0.165 0.000 0.720 25 K HN 0.320 8.674 8.250 0.172 0.000 0.458 26 I N -4.810 115.796 120.570 0.061 0.000 2.512 26 I HA 0.066 4.258 4.170 0.036 0.000 0.287 26 I C -1.631 174.502 176.117 0.026 0.000 1.069 26 I CA -1.455 59.868 61.300 0.039 0.000 1.056 26 I CB 2.289 40.310 38.000 0.035 0.000 1.229 26 I HN -0.846 7.381 8.210 0.064 0.021 0.429 27 V N 6.979 126.903 119.914 0.017 0.000 2.465 27 V HA 0.430 4.558 4.120 0.012 0.000 0.279 27 V C -1.412 174.686 176.094 0.007 0.000 1.045 27 V CA -4.318 57.988 62.300 0.010 0.000 0.938 27 V CB 1.097 32.922 31.823 0.003 0.000 0.986 27 V HN 0.098 8.297 8.190 0.015 0.000 0.467 28 P HA 0.051 4.474 4.420 0.006 0.000 0.263 28 P C -1.809 175.492 177.300 0.001 0.000 1.195 28 P CA -0.009 63.093 63.100 0.004 0.000 0.762 28 P CB 0.525 32.228 31.700 0.004 0.000 0.799 29 c N 3.477 122.077 118.600 -0.000 0.000 2.880 29 c HA 0.174 4.742 4.570 -0.004 0.000 0.320 29 c C 0.118 174.206 174.090 -0.003 0.000 1.176 29 c CA -0.490 55.837 56.329 -0.004 0.000 1.390 29 c CB 2.821 45.327 42.510 -0.007 0.000 1.846 29 c HN 0.052 8.283 8.230 0.001 0.000 0.478 30 T N 0.904 115.456 114.554 -0.004 0.000 3.133 30 T HA 0.080 4.428 4.350 -0.002 0.000 0.329 30 T C 0.879 175.576 174.700 -0.005 0.000 1.248 30 T CA -0.189 61.909 62.100 -0.004 0.000 0.933 30 T CB 0.819 69.685 68.868 -0.003 0.000 1.943 30 T HN 0.035 8.271 8.240 -0.005 0.000 0.572 31 R N -0.446 120.052 120.500 -0.005 0.000 3.441 31 R HA -0.112 4.225 4.340 -0.006 0.000 0.225 31 R C -0.554 175.741 176.300 -0.009 0.000 1.756 31 R CA 0.589 56.686 56.100 -0.006 0.000 1.504 31 R CB -1.376 28.922 30.300 -0.003 0.000 1.183 31 R HN 0.348 8.616 8.270 -0.004 0.000 0.567 32 E N 1.354 121.547 120.200 -0.012 0.000 2.360 32 E HA 0.112 4.453 4.350 -0.015 0.000 0.253 32 E C -1.400 175.187 176.600 -0.022 0.000 1.189 32 E CA -0.964 55.427 56.400 -0.015 0.000 1.252 32 E CB -0.654 29.038 29.700 -0.014 0.000 1.408 32 E HN -0.177 8.027 8.360 -0.010 0.150 0.464 33 c N 1.988 120.573 118.600 -0.025 0.000 2.264 33 c HA 0.205 4.881 4.570 -0.040 -0.130 0.324 33 c C 0.018 174.080 174.090 -0.047 0.000 1.267 33 c CA -0.906 55.401 56.329 -0.037 0.000 1.618 33 c CB -0.122 42.367 42.510 -0.036 0.000 2.278 33 c HN -0.152 8.019 8.230 -0.021 0.046 0.499 34 K N 5.831 126.196 120.400 -0.058 0.000 2.455 34 K HA -0.006 4.284 4.320 -0.049 0.000 0.269 34 K C -1.261 175.291 176.600 -0.080 0.000 0.972 34 K CA -0.205 56.043 56.287 -0.064 0.000 0.938 34 K CB -0.225 32.230 32.500 -0.075 0.000 0.931 34 K HN -0.268 7.864 8.250 -0.058 0.083 0.507 35 P HA 0.021 4.412 4.420 -0.049 0.000 0.270 35 P C -2.342 174.873 177.300 -0.141 0.000 1.227 35 P CA -1.285 61.774 63.100 -0.068 0.000 0.788 35 P CB -0.958 30.720 31.700 -0.037 0.000 0.926 36 P HA 0.006 4.306 4.420 -0.525 -0.195 0.263 36 P C -0.898 176.083 177.300 -0.532 0.000 1.195 36 P CA 0.274 63.154 63.100 -0.367 0.000 0.762 36 P CB 0.403 32.109 31.700 0.011 0.000 0.799 37 R N 3.470 123.416 120.500 -0.923 0.000 2.765 37 R HA 0.074 4.215 4.340 -0.333 0.000 0.277 37 R C -1.625 174.387 176.300 -0.481 0.000 1.028 37 R CA -0.627 55.152 56.100 -0.535 0.000 0.860 37 R CB 2.659 32.834 30.300 -0.209 0.000 1.270 37 R HN 0.111 7.724 8.270 -1.095 0.000 0.484 38 c N 2.370 120.890 118.600 -0.132 0.000 2.596 38 c HA -0.084 4.612 4.570 -0.027 -0.142 0.414 38 c C -0.122 173.891 174.090 -0.128 0.000 1.396 38 c CA 1.049 57.343 56.329 -0.059 0.000 1.698 38 c CB -2.397 40.132 42.510 0.032 0.000 2.572 38 c HN 0.356 8.589 8.230 0.006 0.000 0.604 39 E N 4.344 124.457 120.200 -0.144 0.000 2.299 39 E HA 0.110 4.389 4.350 -0.118 0.000 0.260 39 E C -1.864 174.641 176.600 -0.158 0.000 1.288 39 E CA -0.978 55.337 56.400 -0.143 0.000 0.904 39 E CB 3.665 33.272 29.700 -0.156 0.000 1.562 39 E HN 0.784 8.938 8.360 -0.134 0.125 0.462 40 c N -1.380 117.139 118.600 -0.136 0.000 2.649 40 c HA 0.057 4.489 4.570 -0.229 0.000 0.377 40 c C -0.393 173.643 174.090 -0.090 0.000 1.321 40 c CA 1.319 57.566 56.329 -0.137 0.000 2.368 40 c CB 0.051 42.520 42.510 -0.068 0.000 2.597 40 c HN 0.460 8.622 8.230 -0.113 0.000 0.678 41 I N 2.245 122.803 120.570 -0.020 0.000 2.497 41 I HA 0.199 4.494 4.170 0.029 -0.108 0.284 41 I C -0.985 175.255 176.117 0.204 0.000 1.060 41 I CA -0.785 60.565 61.300 0.083 0.000 1.071 41 I CB 1.930 39.991 38.000 0.102 0.000 1.216 41 I HN 0.329 8.530 8.210 -0.015 0.000 0.442 42 A N 8.563 131.454 122.820 0.119 0.000 1.930 42 A HA 0.130 4.679 4.320 0.142 -0.144 0.215 42 A C 1.150 178.804 177.584 0.116 0.000 1.176 42 A CA 2.327 54.435 52.037 0.118 0.000 0.632 42 A CB 0.261 19.303 19.000 0.070 0.000 0.819 42 A HN 0.637 9.080 8.150 0.069 -0.253 0.445 43 S N -3.753 112.005 115.700 0.097 0.000 2.493 43 S HA -0.242 4.268 4.470 0.067 0.000 0.243 43 S C 0.448 175.106 174.600 0.096 0.000 0.991 43 S CA 1.535 59.784 58.200 0.082 0.000 0.957 43 S CB -0.259 62.983 63.200 0.069 0.000 0.756 43 S HN 0.300 8.660 8.310 0.084 0.000 0.521 44 A N -1.807 121.101 122.820 0.147 0.000 1.942 44 A HA 0.168 4.548 4.320 0.100 0.000 0.209 44 A C 0.131 177.719 177.584 0.007 0.000 1.214 44 A CA 0.553 52.673 52.037 0.138 0.000 0.686 44 A CB 1.316 20.522 19.000 0.343 0.000 0.871 44 A HN -0.827 7.244 8.150 0.189 0.192 0.460 45 G N -3.175 105.631 108.800 0.011 0.000 2.215 45 G HA2 -0.132 3.889 3.960 0.101 0.000 0.187 45 G HA3 -0.132 3.747 3.960 -0.136 0.000 0.187 45 G C -1.569 173.224 174.900 -0.178 0.000 1.039 45 G CA -0.292 44.775 45.100 -0.056 0.000 0.771 45 G HN -0.718 7.661 8.290 0.148 0.000 0.507 46 F N 0.656 120.641 119.950 0.058 0.000 2.394 46 F HA 0.153 4.676 4.527 -0.007 0.000 0.340 46 F C -1.089 174.650 175.800 -0.101 0.000 1.105 46 F CA 0.441 58.434 58.000 -0.013 0.000 1.124 46 F CB 1.657 40.649 39.000 -0.013 0.000 1.145 46 F HN -0.688 7.759 8.300 0.245 0.000 0.505 47 V N -4.247 115.637 119.914 -0.051 0.000 3.019 47 V HA 0.542 4.685 4.120 -0.161 -0.119 0.317 47 V C -1.259 174.768 176.094 -0.112 0.000 1.094 47 V CA -3.221 58.948 62.300 -0.219 0.000 1.000 47 V CB 3.110 34.551 31.823 -0.637 0.000 1.060 47 V HN 0.863 9.040 8.190 -0.023 0.000 0.443 48 R N 0.602 121.034 120.500 -0.114 0.000 2.295 48 R HA 0.300 4.767 4.340 -0.050 -0.157 0.324 48 R C -0.842 175.412 176.300 -0.077 0.000 0.968 48 R CA -1.281 54.777 56.100 -0.070 0.000 0.837 48 R CB 0.801 31.069 30.300 -0.053 0.000 1.133 48 R HN -0.220 7.967 8.270 -0.137 0.000 0.450 49 D N 4.309 124.675 120.400 -0.058 0.000 2.362 49 D HA -0.086 4.518 4.640 -0.061 0.000 0.242 49 D C 1.157 177.435 176.300 -0.036 0.000 1.132 49 D CA 0.198 54.169 54.000 -0.048 0.000 0.907 49 D CB 2.688 43.470 40.800 -0.031 0.000 1.195 49 D HN 0.309 8.534 8.370 -0.045 0.118 0.429 50 A N 4.673 127.475 122.820 -0.030 0.000 2.093 50 A HA -0.229 4.077 4.320 -0.024 0.000 0.222 50 A C 0.784 178.357 177.584 -0.019 0.000 1.162 50 A CA 2.247 54.271 52.037 -0.022 0.000 0.655 50 A CB -0.120 18.871 19.000 -0.016 0.000 0.805 50 A HN 0.564 8.695 8.150 -0.031 0.000 0.461 51 Q N -3.054 116.735 119.800 -0.018 0.000 2.291 51 Q HA -0.037 4.295 4.340 -0.014 0.000 0.211 51 Q C 0.101 176.090 176.000 -0.018 0.000 0.925 51 Q CA -0.850 54.943 55.803 -0.015 0.000 0.949 51 Q CB -0.173 28.558 28.738 -0.012 0.000 1.015 51 Q HN -0.668 7.746 8.270 -0.020 -0.156 0.477 52 G N 0.488 109.274 108.800 -0.023 0.000 2.341 52 G HA2 -0.396 3.547 3.960 -0.029 0.000 0.292 52 G HA3 -0.396 3.550 3.960 -0.023 0.000 0.292 52 G C -1.117 173.767 174.900 -0.026 0.000 1.021 52 G CA 0.791 45.876 45.100 -0.025 0.000 0.905 52 G HN 0.303 8.374 8.290 -0.024 0.204 0.508 53 N N -0.728 117.957 118.700 -0.025 0.000 2.407 53 N HA 0.155 4.881 4.740 -0.024 0.000 0.277 53 N C -1.445 174.052 175.510 -0.021 0.000 0.995 53 N CA -0.597 52.440 53.050 -0.022 0.000 0.903 53 N CB 2.876 41.354 38.487 -0.015 0.000 1.218 53 N HN -0.603 7.753 8.380 -0.027 0.008 0.487 54 c N 7.065 125.650 118.600 -0.024 0.000 2.627 54 c HA 0.348 5.102 4.570 -0.005 -0.187 0.404 54 c C -0.358 173.753 174.090 0.035 0.000 1.340 54 c CA -0.282 56.040 56.329 -0.011 0.000 1.758 54 c CB -1.471 41.007 42.510 -0.053 0.000 2.501 54 c HN 0.805 9.015 8.230 -0.033 0.000 0.588 55 I N 3.029 123.653 120.570 0.090 0.000 2.913 55 I HA 0.633 5.103 4.170 0.193 -0.184 0.302 55 I C -1.507 174.736 176.117 0.210 0.000 1.246 55 I CA -2.153 59.238 61.300 0.152 0.000 1.010 55 I CB 3.384 41.421 38.000 0.061 0.000 1.259 55 I HN 0.807 9.054 8.210 0.061 0.000 0.434 56 K N 1.209 121.752 120.400 0.237 0.000 2.457 56 K HA -0.216 3.941 4.320 -0.272 0.000 0.269 56 K C 0.806 177.404 176.600 -0.003 0.000 0.969 56 K CA 1.814 58.097 56.287 -0.007 0.000 0.921 56 K CB 0.003 32.487 32.500 -0.028 0.000 0.940 56 K HN -0.018 8.473 8.250 0.270 -0.079 0.517 57 F N 1.767 121.640 119.950 -0.128 0.000 2.234 57 F HA -0.215 4.291 4.527 -0.035 0.000 0.299 57 F C 2.132 177.904 175.800 -0.047 0.000 1.087 57 F CA 2.880 60.838 58.000 -0.069 0.000 1.340 57 F CB 0.457 39.404 39.000 -0.089 0.000 1.031 57 F HN 0.014 8.308 8.300 -0.010 0.000 0.500 58 E N -2.393 117.912 120.200 0.175 0.000 2.268 58 E HA -0.280 4.137 4.350 0.112 0.000 0.195 58 E C -0.009 176.639 176.600 0.079 0.000 0.995 58 E CA 1.936 58.397 56.400 0.101 0.000 0.836 58 E CB -0.495 29.230 29.700 0.041 0.000 0.763 58 E HN 0.224 8.637 8.360 0.113 0.015 0.491 59 D N -2.736 117.703 120.400 0.066 0.000 2.323 59 D HA 0.074 4.739 4.640 0.042 0.000 0.239 59 D C -0.341 175.980 176.300 0.035 0.000 1.129 59 D CA -0.262 53.765 54.000 0.046 0.000 0.865 59 D CB -0.468 40.360 40.800 0.047 0.000 0.913 59 D HN -0.723 7.532 8.370 0.065 0.154 0.517 60 c N -0.063 118.568 118.600 0.053 0.000 2.656 60 c HA 0.019 4.584 4.570 -0.007 0.000 0.391 60 c C -1.498 172.614 174.090 0.037 0.000 1.300 60 c CA -1.261 55.089 56.329 0.034 0.000 2.302 60 c CB -0.656 41.907 42.510 0.089 0.000 2.655 60 c HN -0.598 7.564 8.230 0.093 0.124 0.656 61 P HA 0.055 4.486 4.420 0.019 0.000 0.268 61 P C -1.038 176.281 177.300 0.031 0.000 1.208 61 P CA -0.196 62.917 63.100 0.022 0.000 0.777 61 P CB 0.380 32.089 31.700 0.014 0.000 0.875 62 K N 0.000 120.415 120.400 0.025 0.000 0.000 62 K HA 0.000 4.337 4.320 0.028 0.000 0.000 62 K CA 0.000 56.302 56.287 0.025 0.000 0.000 62 K CB 0.000 32.511 32.500 0.018 0.000 0.000 62 K HN 0.000 8.262 8.250 0.020 0.000 0.000