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 2kfd_1_A DATA FIRST_RESID 5 DATA SEQUENCE NERRILEQKK HYFWLLLQRT YTKTGKPKPS TWDLASKELG ESLEYKALGD DATA SEQUENCE EDNIRRQIFE DFKPE 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 5 N HA 0.000 4.747 4.740 0.011 0.000 0.220 5 N C 0.000 175.517 175.510 0.012 0.000 1.280 5 N CA 0.000 53.056 53.050 0.010 0.000 0.885 5 N CB 0.000 38.492 38.487 0.008 0.000 1.341 6 E N 1.366 121.571 120.200 0.009 0.000 2.274 6 E HA -0.070 4.288 4.350 0.013 0.000 0.194 6 E C 1.751 178.359 176.600 0.013 0.000 0.996 6 E CA 2.273 58.679 56.400 0.010 0.000 0.840 6 E CB -1.035 28.667 29.700 0.004 0.000 0.772 6 E HN 0.399 8.763 8.360 0.007 0.000 0.491 7 R N -0.848 119.660 120.500 0.013 0.000 2.075 7 R HA -0.274 4.075 4.340 0.015 0.000 0.232 7 R C 2.017 178.332 176.300 0.024 0.000 1.126 7 R CA 2.767 58.877 56.100 0.016 0.000 0.963 7 R CB -1.082 29.225 30.300 0.012 0.000 0.858 7 R HN 0.332 8.593 8.270 0.010 0.016 0.435 8 R N -0.129 120.385 120.500 0.023 0.000 2.081 8 R HA -0.175 4.183 4.340 0.029 0.000 0.235 8 R C 2.425 178.748 176.300 0.037 0.000 1.131 8 R CA 2.891 59.008 56.100 0.028 0.000 0.960 8 R CB -0.569 29.744 30.300 0.021 0.000 0.856 8 R HN -0.072 8.132 8.270 0.018 0.077 0.436 9 I N -0.327 120.264 120.570 0.035 0.000 2.252 9 I HA -0.431 3.768 4.170 0.048 0.000 0.245 9 I C 1.780 177.932 176.117 0.057 0.000 1.102 9 I CA 3.730 65.056 61.300 0.043 0.000 1.385 9 I CB -0.007 38.012 38.000 0.032 0.000 1.064 9 I HN -0.038 8.114 8.210 0.027 0.074 0.414 10 L N 0.496 121.747 121.223 0.046 0.000 2.042 10 L HA -0.408 3.960 4.340 0.046 0.000 0.210 10 L C 1.627 178.548 176.870 0.085 0.000 1.076 10 L CA 3.822 58.692 54.840 0.051 0.000 0.749 10 L CB -0.469 41.608 42.059 0.029 0.000 0.893 10 L HN 0.486 8.616 8.230 0.034 0.120 0.432 11 E N -2.173 118.076 120.200 0.082 0.000 2.107 11 E HA -0.385 4.037 4.350 0.119 0.000 0.191 11 E C 2.377 179.064 176.600 0.145 0.000 0.982 11 E CA 3.077 59.540 56.400 0.106 0.000 0.809 11 E CB -0.669 29.076 29.700 0.076 0.000 0.756 11 E HN -0.426 7.971 8.360 0.062 0.000 0.459 12 Q N 1.053 120.925 119.800 0.119 0.000 2.061 12 Q HA -0.325 4.095 4.340 0.133 0.000 0.204 12 Q C 2.380 178.496 176.000 0.192 0.000 0.984 12 Q CA 3.011 58.891 55.803 0.129 0.000 0.846 12 Q CB -0.506 28.281 28.738 0.081 0.000 0.902 12 Q HN -0.298 8.026 8.270 0.091 0.000 0.421 13 K N -0.778 119.737 120.400 0.191 0.000 2.155 13 K HA -0.211 4.297 4.320 0.314 0.000 0.203 13 K C 2.294 179.091 176.600 0.327 0.000 1.052 13 K CA 2.325 58.761 56.287 0.248 0.000 0.948 13 K CB -0.371 32.221 32.500 0.153 0.000 0.728 13 K HN 0.191 8.527 8.250 0.144 0.000 0.448 14 K N 0.291 120.865 120.400 0.290 0.000 2.020 14 K HA -0.415 4.149 4.320 0.407 0.000 0.212 14 K C 2.063 178.956 176.600 0.489 0.000 1.050 14 K CA 3.741 60.250 56.287 0.369 0.000 0.929 14 K CB -0.098 32.562 32.500 0.266 0.000 0.714 14 K HN 0.157 8.345 8.250 0.218 0.192 0.443 15 H N -0.705 118.543 119.070 0.297 0.000 2.357 15 H HA -0.273 4.475 4.556 0.319 0.000 0.301 15 H C 2.308 177.832 175.328 0.327 0.000 1.082 15 H CA 3.051 59.262 56.048 0.273 0.000 1.342 15 H CB 0.770 30.619 29.762 0.146 0.000 1.389 15 H HN -0.560 7.963 8.280 0.404 0.000 0.511 16 Y N -0.425 119.895 120.300 0.033 0.000 2.314 16 Y HA -0.281 4.083 4.550 -0.310 0.000 0.293 16 Y C 1.892 177.861 175.900 0.114 0.000 1.129 16 Y CA 0.879 58.940 58.100 -0.066 0.000 1.201 16 Y CB -0.382 38.079 38.460 0.002 0.000 0.999 16 Y HN -0.344 8.080 8.280 0.365 0.075 0.541 17 F N 0.832 120.929 119.950 0.245 0.000 2.367 17 F HA -0.242 4.373 4.527 0.146 0.000 0.298 17 F C 1.001 176.974 175.800 0.288 0.000 1.094 17 F CA 2.775 60.927 58.000 0.253 0.000 1.409 17 F CB 0.282 39.484 39.000 0.337 0.000 1.064 17 F HN 0.625 9.153 8.300 0.564 0.110 0.528 18 W N 0.025 121.228 121.300 -0.162 0.000 2.436 18 W HA -0.346 3.266 4.660 -1.747 0.000 0.284 18 W C 1.142 177.381 176.519 -0.466 0.000 1.225 18 W CA 2.421 59.253 57.345 -0.855 0.000 1.271 18 W CB 0.681 29.710 29.460 -0.718 0.000 1.114 18 W HN -0.256 8.079 8.180 0.440 0.109 0.559 19 L N -0.093 121.071 121.223 -0.099 0.000 2.109 19 L HA -0.349 3.798 4.340 -0.322 0.000 0.207 19 L C 1.626 178.381 176.870 -0.192 0.000 1.086 19 L CA 3.025 57.751 54.840 -0.191 0.000 0.760 19 L CB 0.055 42.080 42.059 -0.057 0.000 0.910 19 L HN -0.002 8.119 8.230 0.049 0.139 0.437 20 L N -0.647 120.472 121.223 -0.172 0.000 2.044 20 L HA -0.237 3.986 4.340 -0.196 0.000 0.205 20 L C 1.540 178.260 176.870 -0.251 0.000 1.075 20 L CA 3.078 57.796 54.840 -0.203 0.000 0.747 20 L CB -0.973 41.010 42.059 -0.126 0.000 0.903 20 L HN 0.374 8.345 8.230 -0.106 0.195 0.435 21 L N -1.327 119.719 121.223 -0.295 0.000 2.141 21 L HA -0.252 3.906 4.340 -0.303 0.000 0.209 21 L C 2.236 179.125 176.870 0.032 0.000 1.094 21 L CA 2.806 57.551 54.840 -0.158 0.000 0.763 21 L CB -1.211 40.868 42.059 0.033 0.000 0.908 21 L HN 0.478 8.369 8.230 -0.346 0.131 0.437 22 Q N -0.562 119.186 119.800 -0.086 0.000 2.137 22 Q HA -0.219 4.310 4.340 -0.037 -0.212 0.198 22 Q C 2.083 177.979 176.000 -0.174 0.000 0.960 22 Q CA 2.993 58.647 55.803 -0.247 0.000 0.847 22 Q CB -0.056 28.192 28.738 -0.816 0.000 0.915 22 Q HN 0.373 8.413 8.270 -0.168 0.130 0.448 23 R N -1.403 118.982 120.500 -0.192 0.000 2.091 23 R HA -0.270 3.993 4.340 -0.129 0.000 0.238 23 R C 2.137 178.365 176.300 -0.121 0.000 1.136 23 R CA 3.091 59.103 56.100 -0.146 0.000 0.959 23 R CB -0.220 29.992 30.300 -0.146 0.000 0.856 23 R HN -0.162 7.795 8.270 -0.223 0.180 0.437 24 T N 0.060 114.500 114.554 -0.189 0.000 2.706 24 T HA -0.160 4.100 4.350 -0.150 0.000 0.255 24 T C 0.767 175.439 174.700 -0.048 0.000 1.048 24 T CA 3.954 65.904 62.100 -0.250 0.000 1.153 24 T CB 0.744 69.237 68.868 -0.626 0.000 0.865 24 T HN -0.180 7.923 8.240 -0.229 0.000 0.414 25 Y N 1.542 121.881 120.300 0.064 0.000 2.841 25 Y HA 0.277 4.926 4.550 0.078 -0.052 0.329 25 Y C -0.956 175.009 175.900 0.108 0.000 1.062 25 Y CA -3.332 54.835 58.100 0.111 0.000 1.281 25 Y CB -2.229 36.353 38.460 0.204 0.000 1.147 25 Y HN 0.218 8.284 8.280 -0.167 0.114 0.521 26 T N 2.956 117.615 114.554 0.174 0.000 3.018 26 T HA 0.170 4.584 4.350 0.007 -0.059 0.338 26 T C 0.393 175.152 174.700 0.098 0.000 1.208 26 T CA -0.738 61.403 62.100 0.068 0.000 0.963 26 T CB 1.151 70.023 68.868 0.007 0.000 1.697 26 T HN -0.488 7.905 8.240 0.165 -0.053 0.560 27 K N -1.209 119.219 120.400 0.047 0.000 1.991 27 K HA -0.212 4.160 4.320 0.087 0.000 0.207 27 K C 2.304 178.936 176.600 0.055 0.000 1.045 27 K CA 3.039 59.360 56.287 0.057 0.000 0.937 27 K CB -0.111 32.406 32.500 0.028 0.000 0.720 27 K HN 0.069 8.321 8.250 0.004 0.000 0.438 28 T N -2.234 112.343 114.554 0.037 0.000 3.034 28 T HA 0.081 4.452 4.350 0.034 0.000 0.248 28 T C 1.297 176.020 174.700 0.039 0.000 1.040 28 T CA 0.078 62.197 62.100 0.033 0.000 1.107 28 T CB 0.063 68.943 68.868 0.020 0.000 0.932 28 T HN -0.442 7.813 8.240 0.026 0.000 0.474 29 G N 2.916 111.742 108.800 0.044 0.000 2.701 29 G HA2 -0.191 3.792 3.960 0.039 0.000 0.215 29 G HA3 -0.191 3.801 3.960 0.055 0.000 0.215 29 G C -0.445 174.501 174.900 0.077 0.000 1.297 29 G CA 0.862 45.994 45.100 0.053 0.000 0.807 29 G HN -0.209 8.103 8.290 0.037 0.000 0.608 30 K N -0.137 120.339 120.400 0.127 0.000 2.345 30 K HA 0.448 4.814 4.320 0.077 0.000 0.255 30 K C -2.696 173.971 176.600 0.111 0.000 0.934 30 K CA -3.405 52.965 56.287 0.138 0.000 0.801 30 K CB 1.657 34.339 32.500 0.304 0.000 1.137 30 K HN -0.196 8.229 8.250 0.146 -0.088 0.424 31 P HA -0.082 4.374 4.420 0.059 0.000 0.268 31 P C -0.845 176.442 177.300 -0.022 0.000 1.204 31 P CA -0.254 62.854 63.100 0.014 0.000 0.768 31 P CB 0.509 32.198 31.700 -0.018 0.000 0.842 32 K N 5.224 125.685 120.400 0.102 0.000 2.382 32 K HA 0.054 4.559 4.320 0.309 0.000 0.286 32 K C -1.148 175.537 176.600 0.142 0.000 1.062 32 K CA -1.596 54.812 56.287 0.202 0.000 1.000 32 K CB -0.304 32.326 32.500 0.218 0.000 0.954 32 K HN 0.149 8.472 8.250 0.121 0.000 0.470 33 P HA -0.125 4.297 4.420 0.004 0.000 0.267 33 P C -0.787 176.650 177.300 0.228 0.000 1.175 33 P CA 0.153 63.360 63.100 0.177 0.000 0.763 33 P CB 0.682 32.531 31.700 0.249 0.000 0.795 34 S N -1.299 114.472 115.700 0.118 0.000 2.428 34 S HA -0.146 4.362 4.470 0.063 0.000 0.230 34 S C -0.399 174.286 174.600 0.142 0.000 1.014 34 S CA 1.596 59.849 58.200 0.089 0.000 0.957 34 S CB 0.415 63.642 63.200 0.045 0.000 0.784 34 S HN 0.171 8.522 8.310 0.068 0.000 0.499 35 T N 0.852 115.525 114.554 0.198 0.000 2.912 35 T HA 0.061 4.569 4.350 0.264 0.000 0.299 35 T C -0.916 173.992 174.700 0.347 0.000 1.052 35 T CA -0.864 61.379 62.100 0.240 0.000 0.996 35 T CB 2.404 71.344 68.868 0.120 0.000 1.070 35 T HN -0.536 7.777 8.240 0.170 0.029 0.465 36 W N 5.959 127.404 121.300 0.241 0.000 2.525 36 W HA -0.167 4.410 4.660 -0.138 0.000 0.259 36 W C 0.043 176.531 176.519 -0.052 0.000 1.253 36 W CA 1.958 59.348 57.345 0.076 0.000 1.262 36 W CB 0.459 30.029 29.460 0.182 0.000 1.122 36 W HN 0.458 8.960 8.180 0.536 0.000 0.607 37 D N 0.094 120.408 120.400 -0.143 0.000 2.084 37 D HA -0.377 4.038 4.640 -0.374 0.000 0.194 37 D C 1.679 177.790 176.300 -0.315 0.000 0.990 37 D CA 3.589 57.433 54.000 -0.260 0.000 0.826 37 D CB 0.019 40.766 40.800 -0.089 0.000 0.971 37 D HN 0.312 8.678 8.370 0.066 0.044 0.453 38 L N -4.367 116.737 121.223 -0.200 0.000 2.240 38 L HA 0.082 4.317 4.340 -0.176 0.000 0.211 38 L C 1.646 178.364 176.870 -0.252 0.000 1.106 38 L CA 2.591 57.322 54.840 -0.182 0.000 0.793 38 L CB -0.627 41.371 42.059 -0.102 0.000 0.927 38 L HN -0.838 7.324 8.230 -0.114 0.000 0.446 39 A N 0.963 123.578 122.820 -0.341 0.000 1.855 39 A HA -0.262 3.978 4.320 -0.133 0.000 0.215 39 A C 2.117 179.315 177.584 -0.644 0.000 1.191 39 A CA 2.849 54.653 52.037 -0.388 0.000 0.613 39 A CB -0.355 18.264 19.000 -0.634 0.000 0.829 39 A HN -0.417 7.431 8.150 -0.305 0.119 0.442 40 S N -1.771 113.179 115.700 -1.250 0.000 2.402 40 S HA -0.318 3.242 4.470 -1.518 0.000 0.229 40 S C 2.219 176.383 174.600 -0.727 0.000 1.021 40 S CA 3.539 60.905 58.200 -1.391 0.000 0.974 40 S CB -0.309 61.856 63.200 -1.725 0.000 0.800 40 S HN 0.285 7.631 8.310 -1.421 0.112 0.484 41 K N 1.827 121.935 120.400 -0.487 0.000 2.057 41 K HA -0.281 3.907 4.320 -0.220 0.000 0.207 41 K C 1.829 178.310 176.600 -0.199 0.000 1.049 41 K CA 2.926 59.054 56.287 -0.266 0.000 0.931 41 K CB -0.143 32.240 32.500 -0.195 0.000 0.714 41 K HN -0.488 7.427 8.250 -0.529 0.018 0.440 42 E N -2.373 117.717 120.200 -0.183 0.000 2.170 42 E HA -0.100 4.211 4.350 -0.064 0.000 0.191 42 E C 1.795 178.326 176.600 -0.114 0.000 0.981 42 E CA 1.591 57.942 56.400 -0.081 0.000 0.830 42 E CB 0.196 29.913 29.700 0.028 0.000 0.775 42 E HN -0.613 7.615 8.360 -0.220 0.000 0.470 43 L N -1.916 119.159 121.223 -0.247 0.000 2.093 43 L HA -0.099 4.096 4.340 -0.242 0.000 0.208 43 L C 0.404 177.101 176.870 -0.287 0.000 1.085 43 L CA 0.838 55.476 54.840 -0.336 0.000 0.755 43 L CB 0.341 42.069 42.059 -0.552 0.000 0.904 43 L HN 0.023 7.884 8.230 -0.317 0.179 0.435 44 G N -3.141 105.462 108.800 -0.330 0.000 2.369 44 G HA2 -0.269 3.971 3.960 0.467 0.000 0.287 44 G HA3 -0.269 3.781 3.960 0.149 0.000 0.287 44 G C -1.126 173.843 174.900 0.114 0.000 1.009 44 G CA 1.649 46.800 45.100 0.085 0.000 1.393 44 G HN -0.340 7.700 8.290 -0.416 0.000 0.432 45 E N 3.978 124.280 120.200 0.170 0.000 1.407 45 E HA -0.136 4.269 4.350 0.092 0.000 0.225 45 E C -0.567 176.091 176.600 0.097 0.000 1.060 45 E CA 0.049 56.506 56.400 0.095 0.000 1.268 45 E CB 0.704 30.426 29.700 0.036 0.000 4.512 45 E HN -0.378 8.162 8.360 0.300 0.000 0.751 46 S N 3.177 118.938 115.700 0.102 0.000 2.465 46 S HA 0.138 4.632 4.470 0.041 0.000 0.280 46 S C 1.608 176.306 174.600 0.163 0.000 1.232 46 S CA 0.380 58.632 58.200 0.087 0.000 1.066 46 S CB 0.120 63.343 63.200 0.038 0.000 0.929 46 S HN -0.242 8.117 8.310 0.082 0.000 0.494 47 L N 1.617 122.891 121.223 0.086 0.000 2.549 47 L HA -0.069 4.319 4.340 0.079 0.000 0.229 47 L C 0.706 177.624 176.870 0.079 0.000 1.158 47 L CA 1.646 56.527 54.840 0.069 0.000 0.842 47 L CB -1.068 41.004 42.059 0.022 0.000 0.952 47 L HN 0.288 8.543 8.230 0.042 0.000 0.452 48 E N -0.665 119.615 120.200 0.133 0.000 2.358 48 E HA -0.246 4.158 4.350 0.090 0.000 0.195 48 E C 0.691 177.482 176.600 0.319 0.000 1.010 48 E CA 1.193 57.706 56.400 0.187 0.000 0.856 48 E CB -0.525 29.281 29.700 0.177 0.000 0.795 48 E HN -0.299 8.068 8.360 0.127 0.070 0.504 49 Y N -2.709 117.756 120.300 0.275 0.000 2.523 49 Y HA 0.036 4.402 4.550 -0.307 0.000 0.279 49 Y C 0.650 176.558 175.900 0.013 0.000 1.139 49 Y CA 1.470 59.671 58.100 0.168 0.000 1.296 49 Y CB 0.751 39.523 38.460 0.519 0.000 1.045 49 Y HN -0.362 8.187 8.280 0.496 0.029 0.538 50 K N -0.484 119.801 120.400 -0.192 0.000 2.426 50 K HA -0.100 3.937 4.320 -0.472 0.000 0.193 50 K C 1.191 177.688 176.600 -0.170 0.000 1.028 50 K CA 0.989 57.111 56.287 -0.274 0.000 1.047 50 K CB -0.213 32.206 32.500 -0.135 0.000 0.821 50 K HN -0.218 7.877 8.250 0.035 0.176 0.513 51 A N -1.265 121.486 122.820 -0.115 0.000 2.208 51 A HA 0.000 4.287 4.320 -0.055 0.000 0.209 51 A C -0.124 177.384 177.584 -0.127 0.000 1.161 51 A CA 1.850 53.841 52.037 -0.076 0.000 0.782 51 A CB -0.056 18.942 19.000 -0.003 0.000 0.816 51 A HN -0.531 7.451 8.150 -0.076 0.122 0.477 52 L N -4.421 116.669 121.223 -0.222 0.000 3.289 52 L HA 0.329 4.572 4.340 -0.162 0.000 0.291 52 L C 0.563 177.308 176.870 -0.208 0.000 1.279 52 L CA -1.334 53.367 54.840 -0.231 0.000 1.025 52 L CB 0.102 41.941 42.059 -0.366 0.000 1.413 52 L HN -0.888 6.995 8.230 -0.269 0.185 0.593 53 G N 0.485 109.162 108.800 -0.205 0.000 2.509 53 G HA2 -0.266 3.574 3.960 -0.201 0.000 0.218 53 G HA3 -0.266 3.584 3.960 -0.183 0.000 0.218 53 G C -0.165 174.674 174.900 -0.102 0.000 1.124 53 G CA 1.947 46.940 45.100 -0.177 0.000 0.776 53 G HN -0.722 7.300 8.290 -0.198 0.149 0.547 54 D N -2.841 117.506 120.400 -0.089 0.000 2.433 54 D HA 0.092 4.702 4.640 -0.049 0.000 0.211 54 D C -0.691 175.576 176.300 -0.055 0.000 1.114 54 D CA 0.006 53.971 54.000 -0.059 0.000 0.837 54 D CB 0.378 41.149 40.800 -0.048 0.000 0.984 54 D HN -0.415 7.833 8.370 -0.103 0.061 0.505 55 E N -0.076 120.079 120.200 -0.075 0.000 4.017 55 E HA 0.255 4.570 4.350 -0.058 0.000 0.205 55 E C -0.883 175.659 176.600 -0.097 0.000 1.054 55 E CA -1.701 54.653 56.400 -0.077 0.000 1.398 55 E CB -0.189 29.464 29.700 -0.079 0.000 1.164 55 E HN -0.753 7.333 8.360 -0.095 0.217 0.445 56 D N 1.447 121.807 120.400 -0.066 0.000 2.092 56 D HA -0.353 4.364 4.640 -0.038 -0.101 0.193 56 D C 1.172 177.428 176.300 -0.073 0.000 0.994 56 D CA 3.518 57.496 54.000 -0.037 0.000 0.828 56 D CB 0.483 41.297 40.800 0.025 0.000 0.963 56 D HN 0.381 8.722 8.370 -0.049 0.000 0.450 57 N N -1.817 116.845 118.700 -0.062 0.000 2.244 57 N HA -0.235 4.463 4.740 -0.070 0.000 0.183 57 N C 2.400 177.833 175.510 -0.129 0.000 1.016 57 N CA 2.444 55.448 53.050 -0.077 0.000 0.866 57 N CB -0.420 38.040 38.487 -0.045 0.000 0.980 57 N HN 0.009 8.360 8.380 -0.047 0.000 0.430 58 I N 1.324 121.819 120.570 -0.124 0.000 2.142 58 I HA -0.493 3.604 4.170 -0.122 0.000 0.240 58 I C 1.168 177.154 176.117 -0.218 0.000 1.078 58 I CA 2.611 63.828 61.300 -0.139 0.000 1.343 58 I CB -0.456 37.485 38.000 -0.099 0.000 1.046 58 I HN -0.658 7.482 8.210 -0.100 0.010 0.405 59 R N -0.058 120.274 120.500 -0.280 0.000 2.073 59 R HA -0.402 3.739 4.340 -0.331 0.000 0.234 59 R C 2.056 177.974 176.300 -0.636 0.000 1.134 59 R CA 3.918 59.764 56.100 -0.423 0.000 0.952 59 R CB -0.198 29.797 30.300 -0.507 0.000 0.850 59 R HN -0.150 7.900 8.270 -0.234 0.080 0.433 60 R N -1.953 118.059 120.500 -0.813 0.000 2.103 60 R HA -0.406 2.652 4.340 -2.136 0.000 0.242 60 R C 2.484 178.476 176.300 -0.514 0.000 1.142 60 R CA 3.029 58.466 56.100 -1.104 0.000 0.960 60 R CB -0.978 28.906 30.300 -0.692 0.000 0.858 60 R HN 0.062 7.998 8.270 -0.556 0.000 0.439 61 Q N -0.112 119.471 119.800 -0.363 0.000 2.046 61 Q HA -0.188 4.013 4.340 -0.232 0.000 0.200 61 Q C 2.549 178.317 176.000 -0.386 0.000 0.975 61 Q CA 2.392 58.027 55.803 -0.281 0.000 0.836 61 Q CB -0.476 28.145 28.738 -0.194 0.000 0.896 61 Q HN -0.556 7.421 8.270 -0.337 0.091 0.428 62 I N -0.470 119.829 120.570 -0.451 0.000 2.226 62 I HA -0.547 3.309 4.170 -0.522 0.000 0.245 62 I C 1.639 176.838 176.117 -1.530 0.000 1.100 62 I CA 3.445 64.320 61.300 -0.708 0.000 1.374 62 I CB -0.473 37.266 38.000 -0.434 0.000 1.057 62 I HN 0.140 8.130 8.210 -0.366 0.000 0.413 63 F N -0.020 119.102 119.950 -1.379 0.000 2.065 63 F HA -0.511 2.848 4.527 -1.947 0.000 0.298 63 F C 2.419 177.824 175.800 -0.659 0.000 1.112 63 F CA 3.629 60.929 58.000 -1.167 0.000 1.212 63 F CB -0.104 38.626 39.000 -0.450 0.000 0.975 63 F HN -0.088 7.810 8.300 -0.670 0.000 0.476 64 E N -0.102 119.551 120.200 -0.912 0.000 2.077 64 E HA -0.375 3.314 4.350 -1.101 0.000 0.193 64 E C 1.298 177.562 176.600 -0.561 0.000 0.989 64 E CA 3.005 58.943 56.400 -0.770 0.000 0.800 64 E CB -0.376 29.111 29.700 -0.354 0.000 0.746 64 E HN -0.535 7.504 8.360 -0.534 0.000 0.452 65 D N -1.296 118.794 120.400 -0.518 0.000 2.355 65 D HA -0.109 4.378 4.640 -0.254 0.000 0.218 65 D C 1.431 177.539 176.300 -0.321 0.000 1.004 65 D CA 1.214 55.007 54.000 -0.345 0.000 0.880 65 D CB -0.242 40.393 40.800 -0.274 0.000 0.911 65 D HN -0.412 7.499 8.370 -0.595 0.103 0.528 66 F N -1.531 118.048 119.950 -0.618 0.000 2.046 66 F HA -0.293 3.543 4.527 -1.151 0.000 0.297 66 F C -0.653 174.801 175.800 -0.577 0.000 1.123 66 F CA 1.379 58.729 58.000 -1.084 0.000 1.199 66 F CB 0.215 38.096 39.000 -1.865 0.000 0.972 66 F HN -0.609 7.071 8.300 -0.715 0.191 0.474 67 K N -5.057 115.277 120.400 -0.111 0.000 6.527 67 K HA -0.233 4.125 4.320 0.065 0.000 0.707 67 K C -2.318 174.514 176.600 0.387 0.000 2.023 67 K CA -0.666 55.681 56.287 0.100 0.000 1.629 67 K CB -1.657 30.880 32.500 0.062 0.000 1.835 67 K HN -0.020 8.112 8.250 -0.198 0.000 0.314 68 P HA -0.108 4.613 4.420 0.501 0.000 0.278 68 P C -0.467 176.962 177.300 0.215 0.000 1.270 68 P CA 0.037 63.364 63.100 0.379 0.000 0.800 68 P CB 0.598 32.447 31.700 0.249 0.000 1.142 69 E N 0.000 120.265 120.200 0.109 0.000 0.000 69 E HA 0.000 4.365 4.350 0.025 0.000 0.000 69 E CA 0.000 56.434 56.400 0.057 0.000 0.000 69 E CB 0.000 29.738 29.700 0.064 0.000 0.000 69 E HN 0.000 8.408 8.360 0.080 0.000 0.000