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 2ami_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVGLTEEQKQ EIREAFDLFD TDGSGTIDAK ELKVAMRALG FEPKKEEIKK DATA SEQUENCE MISEIDKDGS GTIDFEEFLT MMTAKM 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 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 1 R C 0.000 176.299 176.300 -0.002 0.000 0.000 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.000 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 2 V N 0.546 120.457 119.914 -0.005 0.000 2.508 2 V HA 0.505 4.621 4.120 -0.007 0.000 0.281 2 V C -0.272 175.817 176.094 -0.008 0.000 1.041 2 V CA -0.736 61.559 62.300 -0.008 0.000 1.016 2 V CB 0.395 32.212 31.823 -0.010 0.000 0.984 2 V HN 0.263 8.450 8.190 -0.005 0.000 0.478 3 G N 5.475 114.270 108.800 -0.009 0.000 2.368 3 G HA2 -0.032 3.920 3.960 -0.012 0.000 0.303 3 G HA3 -0.032 3.924 3.960 -0.005 0.000 0.303 3 G C -2.905 171.991 174.900 -0.007 0.000 1.590 3 G CA -0.119 44.976 45.100 -0.008 0.000 0.938 3 G HN -0.246 8.038 8.290 -0.010 0.000 0.675 4 L N 2.260 123.479 121.223 -0.006 0.000 2.384 4 L HA 0.290 4.757 4.340 0.003 -0.125 0.261 4 L C -1.011 175.864 176.870 0.008 0.000 1.024 4 L CA -1.079 53.761 54.840 -0.000 0.000 0.899 4 L CB 1.072 43.126 42.059 -0.008 0.000 1.243 4 L HN 0.255 8.480 8.230 -0.008 0.000 0.449 5 T N 4.344 118.905 114.554 0.012 0.000 2.856 5 T HA -0.107 4.251 4.350 0.013 0.000 0.306 5 T C 0.684 175.398 174.700 0.023 0.000 1.062 5 T CA 0.064 62.173 62.100 0.015 0.000 1.083 5 T CB 0.918 69.794 68.868 0.013 0.000 0.984 5 T HN 0.442 9.077 8.240 0.010 -0.388 0.542 6 E N 3.048 123.262 120.200 0.024 0.000 2.086 6 E HA -0.541 3.833 4.350 0.039 0.000 0.200 6 E C 2.121 178.742 176.600 0.036 0.000 1.012 6 E CA 4.437 60.856 56.400 0.031 0.000 0.812 6 E CB -0.473 29.242 29.700 0.024 0.000 0.743 6 E HN 0.611 8.983 8.360 0.019 0.000 0.453 7 E N -1.814 118.403 120.200 0.028 0.000 2.058 7 E HA -0.317 4.168 4.350 0.027 -0.118 0.194 7 E C 2.653 179.275 176.600 0.038 0.000 0.997 7 E CA 3.659 60.076 56.400 0.028 0.000 0.801 7 E CB -0.870 28.842 29.700 0.021 0.000 0.746 7 E HN 0.436 8.805 8.360 0.023 0.004 0.450 8 Q N -1.018 118.804 119.800 0.037 0.000 2.084 8 Q HA -0.336 4.166 4.340 0.044 -0.136 0.202 8 Q C 2.707 178.748 176.000 0.068 0.000 0.978 8 Q CA 3.030 58.859 55.803 0.044 0.000 0.844 8 Q CB -0.059 28.697 28.738 0.030 0.000 0.898 8 Q HN -0.235 7.952 8.270 0.031 0.102 0.426 9 K N -0.348 120.095 120.400 0.072 0.000 2.063 9 K HA -0.466 3.931 4.320 0.128 0.000 0.208 9 K C 2.520 179.211 176.600 0.151 0.000 1.048 9 K CA 4.115 60.472 56.287 0.118 0.000 0.928 9 K CB -0.324 32.240 32.500 0.106 0.000 0.713 9 K HN 0.150 8.360 8.250 0.055 0.073 0.442 10 Q N -0.878 118.979 119.800 0.096 0.000 2.030 10 Q HA -0.390 3.990 4.340 0.067 0.000 0.204 10 Q C 2.453 178.501 176.000 0.080 0.000 0.986 10 Q CA 3.502 59.348 55.803 0.071 0.000 0.843 10 Q CB -0.157 28.604 28.738 0.038 0.000 0.904 10 Q HN 0.355 8.562 8.270 0.073 0.107 0.420 11 E N 0.305 120.550 120.200 0.074 0.000 2.049 11 E HA -0.383 3.992 4.350 0.042 0.000 0.198 11 E C 2.563 179.239 176.600 0.126 0.000 1.007 11 E CA 3.138 59.580 56.400 0.070 0.000 0.809 11 E CB -0.223 29.511 29.700 0.057 0.000 0.749 11 E HN -0.020 8.379 8.360 0.065 0.000 0.450 12 I N -0.227 120.460 120.570 0.194 0.000 2.163 12 I HA -0.478 3.929 4.170 0.395 0.000 0.243 12 I C 1.881 178.293 176.117 0.491 0.000 1.085 12 I CA 4.614 66.128 61.300 0.357 0.000 1.347 12 I CB -0.261 37.905 38.000 0.277 0.000 1.044 12 I HN 0.498 8.693 8.210 0.155 0.108 0.408 13 R N -0.318 120.413 120.500 0.385 0.000 2.073 13 R HA -0.426 4.133 4.340 0.366 0.000 0.234 13 R C 2.309 178.685 176.300 0.127 0.000 1.134 13 R CA 3.078 59.320 56.100 0.237 0.000 0.952 13 R CB -0.718 29.576 30.300 -0.010 0.000 0.850 13 R HN 0.211 8.491 8.270 0.308 0.174 0.433 14 E N -1.289 118.946 120.200 0.058 0.000 2.038 14 E HA -0.296 4.030 4.350 -0.039 0.000 0.195 14 E C 2.296 178.837 176.600 -0.098 0.000 1.000 14 E CA 3.021 59.407 56.400 -0.023 0.000 0.803 14 E CB -0.453 29.228 29.700 -0.031 0.000 0.750 14 E HN 0.220 8.624 8.360 0.072 0.000 0.448 15 A N -0.463 122.295 122.820 -0.104 0.000 1.883 15 A HA -0.275 3.676 4.320 -0.614 0.000 0.217 15 A C 1.969 179.243 177.584 -0.516 0.000 1.186 15 A CA 3.071 54.867 52.037 -0.401 0.000 0.624 15 A CB -0.851 18.041 19.000 -0.181 0.000 0.822 15 A HN 0.375 8.425 8.150 0.011 0.107 0.444 16 F N -0.662 119.099 119.950 -0.315 0.000 2.043 16 F HA -0.507 3.484 4.527 -0.893 0.000 0.297 16 F C 1.368 177.012 175.800 -0.261 0.000 1.121 16 F CA 3.735 61.452 58.000 -0.471 0.000 1.199 16 F CB 0.118 39.005 39.000 -0.188 0.000 0.968 16 F HN 0.413 8.742 8.300 0.234 0.111 0.478 17 D N -1.565 118.731 120.400 -0.172 0.000 2.092 17 D HA -0.382 4.094 4.640 -0.274 0.000 0.193 17 D C 1.902 178.051 176.300 -0.251 0.000 0.994 17 D CA 3.357 57.232 54.000 -0.209 0.000 0.828 17 D CB -0.352 40.398 40.800 -0.083 0.000 0.963 17 D HN -0.114 8.288 8.370 0.054 0.000 0.450 18 L N -1.840 119.233 121.223 -0.249 0.000 1.989 18 L HA -0.399 3.852 4.340 -0.147 0.000 0.211 18 L C 1.494 178.286 176.870 -0.129 0.000 1.071 18 L CA 2.851 57.563 54.840 -0.214 0.000 0.749 18 L CB 0.263 42.151 42.059 -0.286 0.000 0.890 18 L HN -0.114 7.960 8.230 -0.259 0.000 0.431 19 F N -5.583 114.218 119.950 -0.248 0.000 2.161 19 F HA -0.293 4.127 4.527 -0.179 0.000 0.300 19 F C 2.263 177.869 175.800 -0.324 0.000 1.089 19 F CA 0.206 58.045 58.000 -0.267 0.000 1.282 19 F CB -0.557 38.257 39.000 -0.309 0.000 1.010 19 F HN 0.053 8.004 8.300 -0.402 0.107 0.485 20 D N -0.574 119.654 120.400 -0.287 0.000 2.745 20 D HA 0.041 4.631 4.640 -0.257 -0.105 0.229 20 D C 1.027 177.221 176.300 -0.176 0.000 1.088 20 D CA -1.286 52.525 54.000 -0.314 0.000 1.054 20 D CB -2.092 38.384 40.800 -0.540 0.000 1.132 20 D HN 0.057 8.087 8.370 -0.429 0.083 0.464 21 T N 0.130 114.622 114.554 -0.103 0.000 2.737 21 T HA -0.429 3.880 4.350 -0.069 0.000 0.269 21 T C 1.304 175.965 174.700 -0.066 0.000 1.040 21 T CA 2.836 64.895 62.100 -0.069 0.000 1.142 21 T CB 0.024 68.869 68.868 -0.039 0.000 0.861 21 T HN 0.088 8.216 8.240 -0.082 0.063 0.456 22 D N 0.054 120.412 120.400 -0.069 0.000 2.264 22 D HA -0.199 4.416 4.640 -0.042 0.000 0.208 22 D C 0.945 177.213 176.300 -0.054 0.000 0.966 22 D CA 1.387 55.355 54.000 -0.053 0.000 0.864 22 D CB 0.266 41.036 40.800 -0.049 0.000 0.933 22 D HN -0.172 8.540 8.370 -0.079 -0.390 0.499 23 G N -0.808 107.947 108.800 -0.075 0.000 2.221 23 G HA2 -0.328 3.624 3.960 -0.084 0.000 0.265 23 G HA3 -0.328 3.603 3.960 -0.049 0.000 0.265 23 G C 0.527 175.403 174.900 -0.040 0.000 1.041 23 G CA 0.807 45.869 45.100 -0.063 0.000 0.807 23 G HN -0.094 8.052 8.290 -0.102 0.082 0.502 24 S N 0.232 115.907 115.700 -0.042 0.000 2.447 24 S HA -0.239 4.226 4.470 -0.007 0.000 0.233 24 S C 1.330 175.941 174.600 0.018 0.000 1.006 24 S CA 1.112 59.304 58.200 -0.013 0.000 0.957 24 S CB 0.631 63.822 63.200 -0.015 0.000 0.773 24 S HN -0.402 8.098 8.310 -0.067 -0.229 0.507 25 G N -0.082 108.734 108.800 0.028 0.000 2.213 25 G HA2 -0.312 3.730 3.960 0.136 0.000 0.236 25 G HA3 -0.312 3.712 3.960 0.107 0.000 0.236 25 G C -2.349 172.692 174.900 0.235 0.000 0.991 25 G CA 0.310 45.481 45.100 0.117 0.000 0.629 25 G HN 0.484 9.085 8.290 -0.024 -0.325 0.517 26 T N -3.283 111.352 114.554 0.135 0.000 2.912 26 T HA 0.270 5.000 4.350 0.452 -0.109 0.299 26 T C -1.750 172.943 174.700 -0.011 0.000 1.052 26 T CA -2.402 59.812 62.100 0.190 0.000 0.996 26 T CB 2.502 71.466 68.868 0.161 0.000 1.070 26 T HN -0.914 7.267 8.240 0.043 0.085 0.465 27 I N 4.212 124.755 120.570 -0.045 0.000 2.379 27 I HA 0.004 4.183 4.170 -0.209 -0.134 0.290 27 I C -0.578 175.522 176.117 -0.027 0.000 1.063 27 I CA 0.326 61.548 61.300 -0.131 0.000 1.351 27 I CB 0.028 37.929 38.000 -0.166 0.000 1.410 27 I HN 0.903 9.103 8.210 0.145 0.097 0.505 28 D N 9.036 129.411 120.400 -0.042 0.000 2.399 28 D HA -0.140 4.503 4.640 0.004 0.000 0.241 28 D C 0.950 177.239 176.300 -0.019 0.000 1.133 28 D CA 0.958 54.947 54.000 -0.017 0.000 0.890 28 D CB 2.512 43.298 40.800 -0.023 0.000 1.201 28 D HN 0.353 9.088 8.370 -0.069 -0.406 0.432 29 A N 7.247 130.066 122.820 -0.001 0.000 1.929 29 A HA -0.496 3.828 4.320 0.007 0.000 0.221 29 A C 1.959 179.529 177.584 -0.024 0.000 1.211 29 A CA 3.750 55.786 52.037 -0.002 0.000 0.657 29 A CB -0.194 18.810 19.000 0.007 0.000 0.827 29 A HN 0.708 8.863 8.150 0.009 0.000 0.462 30 K N -2.568 117.816 120.400 -0.028 0.000 2.026 30 K HA -0.393 3.907 4.320 -0.033 0.000 0.208 30 K C 2.376 178.937 176.600 -0.064 0.000 1.048 30 K CA 3.742 60.006 56.287 -0.038 0.000 0.929 30 K CB -0.254 32.229 32.500 -0.029 0.000 0.713 30 K HN 0.249 8.870 8.250 -0.021 -0.384 0.439 31 E N -0.123 120.033 120.200 -0.075 0.000 2.110 31 E HA -0.353 3.936 4.350 -0.102 0.000 0.193 31 E C 2.335 178.824 176.600 -0.185 0.000 0.988 31 E CA 3.005 59.339 56.400 -0.112 0.000 0.804 31 E CB -0.215 29.423 29.700 -0.104 0.000 0.745 31 E HN -0.354 7.870 8.360 -0.060 0.099 0.458 32 L N 0.497 121.633 121.223 -0.145 0.000 2.046 32 L HA -0.349 3.829 4.340 -0.271 0.000 0.208 32 L C 1.431 178.191 176.870 -0.184 0.000 1.077 32 L CA 3.470 58.210 54.840 -0.166 0.000 0.747 32 L CB -0.238 41.798 42.059 -0.039 0.000 0.896 32 L HN 0.345 8.442 8.230 -0.090 0.080 0.432 33 K N -0.280 120.052 120.400 -0.112 0.000 2.032 33 K HA -0.352 3.928 4.320 -0.066 0.000 0.209 33 K C 2.448 178.967 176.600 -0.136 0.000 1.048 33 K CA 3.154 59.388 56.287 -0.089 0.000 0.927 33 K CB -0.548 31.926 32.500 -0.044 0.000 0.712 33 K HN 0.097 8.125 8.250 -0.081 0.173 0.441 34 V N -0.403 119.423 119.914 -0.146 0.000 2.287 34 V HA -0.480 3.578 4.120 -0.104 0.000 0.248 34 V C 1.958 177.897 176.094 -0.258 0.000 1.053 34 V CA 3.974 66.184 62.300 -0.150 0.000 1.027 34 V CB -0.879 30.879 31.823 -0.108 0.000 0.646 34 V HN 0.116 8.229 8.190 -0.128 0.000 0.447 35 A N -0.154 122.370 122.820 -0.492 0.000 1.892 35 A HA -0.406 3.362 4.320 -0.920 0.000 0.218 35 A C 2.226 179.446 177.584 -0.607 0.000 1.188 35 A CA 3.338 54.804 52.037 -0.952 0.000 0.631 35 A CB -0.770 17.154 19.000 -1.793 0.000 0.822 35 A HN 0.348 8.051 8.150 -0.458 0.172 0.447 36 M N -2.082 117.221 119.600 -0.495 0.000 2.159 36 M HA -0.463 3.388 4.480 -1.048 0.000 0.263 36 M C 2.462 178.524 176.300 -0.396 0.000 1.063 36 M CA 4.004 58.951 55.300 -0.589 0.000 1.110 36 M CB -0.254 32.190 32.600 -0.259 0.000 1.374 36 M HN 0.223 8.164 8.290 -0.405 0.107 0.411 37 R N -0.699 119.685 120.500 -0.193 0.000 2.081 37 R HA -0.188 4.132 4.340 -0.032 0.000 0.235 37 R C 3.098 179.343 176.300 -0.091 0.000 1.131 37 R CA 2.102 58.149 56.100 -0.090 0.000 0.960 37 R CB -1.040 29.229 30.300 -0.051 0.000 0.856 37 R HN 0.306 8.385 8.270 -0.189 0.078 0.436 38 A N 0.656 123.409 122.820 -0.112 0.000 1.940 38 A HA -0.147 4.173 4.320 0.000 0.000 0.219 38 A C 1.677 179.231 177.584 -0.050 0.000 1.176 38 A CA 2.615 54.634 52.037 -0.031 0.000 0.631 38 A CB -0.653 18.391 19.000 0.073 0.000 0.814 38 A HN 0.187 8.062 8.150 -0.160 0.179 0.446 39 L N -4.086 117.014 121.223 -0.206 0.000 2.622 39 L HA -0.093 4.200 4.340 -0.078 0.000 0.233 39 L C 0.379 177.207 176.870 -0.070 0.000 1.156 39 L CA 0.260 54.941 54.840 -0.265 0.000 0.866 39 L CB -0.209 41.362 42.059 -0.814 0.000 0.980 39 L HN 0.223 8.071 8.230 -0.330 0.184 0.448 40 G N -3.106 105.692 108.800 -0.003 0.000 2.147 40 G HA2 -0.391 3.674 3.960 0.080 0.000 0.244 40 G HA3 -0.391 3.652 3.960 0.138 0.000 0.244 40 G C 0.063 175.140 174.900 0.295 0.000 1.005 40 G CA 0.200 45.377 45.100 0.129 0.000 0.713 40 G HN -0.179 7.844 8.290 -0.068 0.226 0.515 41 F N 0.381 120.334 119.950 0.005 0.000 2.375 41 F HA 0.137 4.665 4.527 0.002 0.000 0.313 41 F C -0.211 175.586 175.800 -0.004 0.000 1.176 41 F CA -2.549 55.451 58.000 -0.001 0.000 1.142 41 F CB 1.300 40.296 39.000 -0.007 0.000 1.275 41 F HN 0.155 8.402 8.300 0.126 0.128 0.544 42 E N 0.954 121.260 120.200 0.177 0.000 2.256 42 E HA 0.419 4.821 4.350 0.085 0.000 0.243 42 E C -2.037 174.609 176.600 0.076 0.000 0.925 42 E CA -3.490 52.965 56.400 0.090 0.000 0.748 42 E CB 0.936 30.662 29.700 0.043 0.000 1.206 42 E HN 0.409 8.846 8.360 0.129 0.000 0.428 43 P HA -0.080 4.393 4.420 0.088 0.000 0.265 43 P C -1.395 175.926 177.300 0.035 0.000 1.187 43 P CA 0.198 63.339 63.100 0.067 0.000 0.766 43 P CB 0.331 32.063 31.700 0.053 0.000 0.820 44 K N 3.248 123.663 120.400 0.026 0.000 2.578 44 K HA 0.245 4.572 4.320 0.012 0.000 0.250 44 K C 0.481 177.089 176.600 0.013 0.000 0.955 44 K CA -1.394 54.900 56.287 0.013 0.000 0.825 44 K CB 2.250 34.751 32.500 0.002 0.000 1.151 44 K HN -0.005 8.265 8.250 0.032 0.000 0.432 45 K N 7.617 128.023 120.400 0.011 0.000 2.032 45 K HA -0.548 3.780 4.320 0.013 0.000 0.218 45 K C 1.275 177.881 176.600 0.009 0.000 1.054 45 K CA 3.541 59.834 56.287 0.010 0.000 0.941 45 K CB -1.120 31.384 32.500 0.007 0.000 0.720 45 K HN 0.825 9.081 8.250 0.010 0.000 0.449 46 E N -0.628 119.575 120.200 0.006 0.000 2.038 46 E HA -0.301 4.052 4.350 0.005 0.000 0.195 46 E C 2.295 178.898 176.600 0.005 0.000 1.000 46 E CA 2.884 59.286 56.400 0.004 0.000 0.803 46 E CB -1.546 28.155 29.700 0.001 0.000 0.750 46 E HN 0.510 8.873 8.360 0.004 0.000 0.448 47 E N 0.987 121.188 120.200 0.003 0.000 2.038 47 E HA -0.299 4.049 4.350 -0.002 0.000 0.195 47 E C 2.751 179.359 176.600 0.013 0.000 1.000 47 E CA 2.708 59.109 56.400 0.001 0.000 0.803 47 E CB -0.352 29.343 29.700 -0.008 0.000 0.750 47 E HN -0.659 7.701 8.360 0.001 0.000 0.448 48 I N -0.269 120.314 120.570 0.021 0.000 2.118 48 I HA -0.534 3.664 4.170 0.046 0.000 0.241 48 I C 1.898 178.032 176.117 0.027 0.000 1.070 48 I CA 3.878 65.198 61.300 0.033 0.000 1.327 48 I CB -0.862 37.158 38.000 0.034 0.000 1.034 48 I HN 0.412 8.633 8.210 0.018 0.000 0.405 49 K N -0.146 120.265 120.400 0.020 0.000 2.009 49 K HA -0.461 3.870 4.320 0.019 0.000 0.210 49 K C 2.457 179.067 176.600 0.017 0.000 1.049 49 K CA 3.873 60.170 56.287 0.017 0.000 0.929 49 K CB -0.184 32.324 32.500 0.012 0.000 0.714 49 K HN 0.273 8.426 8.250 0.017 0.107 0.440 50 K N -0.370 120.038 120.400 0.013 0.000 2.002 50 K HA -0.262 4.064 4.320 0.010 0.000 0.209 50 K C 2.515 179.124 176.600 0.015 0.000 1.048 50 K CA 2.442 58.735 56.287 0.011 0.000 0.930 50 K CB -0.513 31.990 32.500 0.005 0.000 0.714 50 K HN 0.035 8.292 8.250 0.011 0.000 0.438 51 M N 1.029 120.640 119.600 0.018 0.000 2.073 51 M HA -0.297 4.372 4.480 0.017 -0.178 0.258 51 M C 2.540 178.860 176.300 0.033 0.000 1.070 51 M CA 2.981 58.296 55.300 0.025 0.000 1.103 51 M CB -0.461 32.159 32.600 0.033 0.000 1.321 51 M HN 0.108 8.408 8.290 0.017 0.000 0.405 52 I N -1.373 119.221 120.570 0.039 0.000 2.151 52 I HA -0.668 3.536 4.170 0.056 0.000 0.243 52 I C 1.879 178.018 176.117 0.036 0.000 1.080 52 I CA 4.492 65.818 61.300 0.044 0.000 1.339 52 I CB -0.562 37.462 38.000 0.040 0.000 1.039 52 I HN 0.667 8.793 8.210 0.037 0.107 0.409 53 S N 0.574 116.290 115.700 0.027 0.000 2.370 53 S HA -0.394 4.091 4.470 0.025 0.000 0.226 53 S C 1.855 176.467 174.600 0.020 0.000 1.033 53 S CA 3.650 61.864 58.200 0.022 0.000 1.011 53 S CB -0.452 62.758 63.200 0.016 0.000 0.852 53 S HN 0.131 8.279 8.310 0.024 0.176 0.457 54 E N 1.223 121.433 120.200 0.017 0.000 2.058 54 E HA -0.220 4.136 4.350 0.009 0.000 0.194 54 E C 1.752 178.361 176.600 0.015 0.000 0.997 54 E CA 2.146 58.553 56.400 0.012 0.000 0.801 54 E CB 0.049 29.754 29.700 0.008 0.000 0.746 54 E HN -0.256 8.115 8.360 0.018 0.000 0.450 55 I N -4.505 116.080 120.570 0.025 0.000 2.439 55 I HA -0.190 3.990 4.170 0.017 0.000 0.251 55 I C 0.741 176.883 176.117 0.040 0.000 1.139 55 I CA -0.133 61.187 61.300 0.032 0.000 1.438 55 I CB -0.370 37.660 38.000 0.051 0.000 1.085 55 I HN -0.212 8.015 8.210 0.029 0.000 0.427 56 D N -0.450 119.975 120.400 0.043 0.000 2.608 56 D HA -0.049 4.755 4.640 0.058 -0.130 0.224 56 D C 0.417 176.736 176.300 0.032 0.000 1.123 56 D CA -0.957 53.071 54.000 0.046 0.000 1.030 56 D CB -1.359 39.469 40.800 0.046 0.000 1.093 56 D HN -0.020 8.185 8.370 0.040 0.189 0.497 57 K N 2.443 122.859 120.400 0.027 0.000 2.057 57 K HA -0.207 4.122 4.320 0.015 0.000 0.207 57 K C 0.761 177.374 176.600 0.022 0.000 1.049 57 K CA 1.821 58.119 56.287 0.019 0.000 0.931 57 K CB 0.071 32.578 32.500 0.011 0.000 0.714 57 K HN 0.019 8.297 8.250 0.029 -0.011 0.440 58 D N -6.856 113.561 120.400 0.029 0.000 2.267 58 D HA 0.139 4.794 4.640 0.025 0.000 0.297 58 D C 1.199 177.523 176.300 0.039 0.000 1.087 58 D CA 1.142 55.160 54.000 0.030 0.000 0.864 58 D CB 1.534 42.351 40.800 0.028 0.000 1.557 58 D HN 0.285 9.120 8.370 0.034 -0.444 0.523 59 G N -0.398 108.433 108.800 0.051 0.000 2.535 59 G HA2 -0.300 3.700 3.960 0.067 0.000 0.218 59 G HA3 -0.300 3.976 3.960 0.081 -0.267 0.218 59 G C -0.411 174.521 174.900 0.053 0.000 1.122 59 G CA 1.220 46.358 45.100 0.064 0.000 0.769 59 G HN -0.241 8.510 8.290 0.053 -0.430 0.549 60 S N -0.798 114.927 115.700 0.042 0.000 3.436 60 S HA -0.560 3.928 4.470 0.029 0.000 0.393 60 S C 0.259 174.878 174.600 0.032 0.000 0.914 60 S CA 0.961 59.180 58.200 0.033 0.000 1.317 60 S CB -2.193 61.023 63.200 0.028 0.000 0.920 60 S HN -0.189 8.369 8.310 0.040 -0.223 0.564 61 G N -0.746 108.074 108.800 0.033 0.000 2.241 61 G HA2 -0.470 3.506 3.960 0.027 0.000 0.244 61 G HA3 -0.470 3.504 3.960 0.023 0.000 0.244 61 G C -1.335 173.586 174.900 0.035 0.000 0.998 61 G CA 0.302 45.419 45.100 0.029 0.000 0.621 61 G HN 0.731 9.478 8.290 0.037 -0.435 0.519 62 T N -1.048 113.535 114.554 0.048 0.000 2.949 62 T HA 0.801 5.324 4.350 0.051 -0.142 0.287 62 T C -1.329 173.431 174.700 0.099 0.000 1.034 62 T CA -2.672 59.466 62.100 0.064 0.000 1.018 62 T CB 2.927 71.832 68.868 0.061 0.000 1.135 62 T HN -0.419 7.635 8.240 0.050 0.215 0.532 63 I N 0.398 121.056 120.570 0.147 0.000 2.382 63 I HA 0.373 4.796 4.170 0.172 -0.150 0.286 63 I C -1.170 175.147 176.117 0.333 0.000 1.002 63 I CA -2.660 58.772 61.300 0.219 0.000 1.135 63 I CB 0.532 38.692 38.000 0.267 0.000 1.288 63 I HN 0.793 8.961 8.210 0.131 0.121 0.448 64 D N 7.941 128.492 120.400 0.253 0.000 2.360 64 D HA 0.068 4.929 4.640 0.368 0.000 0.242 64 D C 0.547 176.897 176.300 0.083 0.000 1.184 64 D CA -0.117 54.027 54.000 0.240 0.000 0.930 64 D CB 2.292 43.166 40.800 0.122 0.000 1.161 64 D HN 0.566 9.482 8.370 0.173 -0.442 0.447 65 F N 3.629 123.274 119.950 -0.507 0.000 2.087 65 F HA -0.437 2.798 4.527 -2.152 0.000 0.299 65 F C 1.265 176.855 175.800 -0.349 0.000 1.100 65 F CA 3.653 60.996 58.000 -1.095 0.000 1.226 65 F CB 0.303 38.727 39.000 -0.959 0.000 0.983 65 F HN 0.787 9.080 8.300 -0.012 0.000 0.479 66 E N -3.197 116.760 120.200 -0.405 0.000 2.077 66 E HA -0.444 3.528 4.350 -0.629 0.000 0.193 66 E C 2.562 179.021 176.600 -0.236 0.000 0.989 66 E CA 3.050 59.221 56.400 -0.382 0.000 0.800 66 E CB -0.835 28.767 29.700 -0.162 0.000 0.746 66 E HN 0.238 8.870 8.360 -0.144 -0.357 0.452 67 E N 0.496 120.641 120.200 -0.091 0.000 2.051 67 E HA -0.305 4.025 4.350 -0.032 0.000 0.192 67 E C 2.318 178.936 176.600 0.030 0.000 0.991 67 E CA 2.856 59.253 56.400 -0.006 0.000 0.799 67 E CB -0.292 29.448 29.700 0.066 0.000 0.748 67 E HN -0.384 7.858 8.360 -0.059 0.083 0.449 68 F N 1.525 121.430 119.950 -0.076 0.000 2.095 68 F HA -0.337 4.238 4.527 0.080 0.000 0.298 68 F C 1.261 177.002 175.800 -0.099 0.000 1.104 68 F CA 3.573 61.579 58.000 0.010 0.000 1.232 68 F CB 0.214 39.343 39.000 0.215 0.000 0.987 68 F HN 0.306 8.716 8.300 0.184 0.000 0.475 69 L N -1.073 120.006 121.223 -0.240 0.000 2.012 69 L HA -0.417 3.736 4.340 -0.312 0.000 0.210 69 L C 2.011 178.724 176.870 -0.263 0.000 1.073 69 L CA 3.783 58.404 54.840 -0.364 0.000 0.748 69 L CB -0.560 41.112 42.059 -0.645 0.000 0.891 69 L HN 0.593 8.528 8.230 -0.307 0.111 0.431 70 T N 1.843 116.273 114.554 -0.206 0.000 2.652 70 T HA -0.483 3.789 4.350 -0.129 0.000 0.267 70 T C 1.952 176.574 174.700 -0.131 0.000 1.039 70 T CA 4.819 66.836 62.100 -0.138 0.000 1.153 70 T CB -0.507 68.303 68.868 -0.096 0.000 0.863 70 T HN 0.256 8.193 8.240 -0.212 0.176 0.428 71 M N 2.327 121.843 119.600 -0.141 0.000 2.073 71 M HA -0.513 3.918 4.480 -0.082 0.000 0.258 71 M C 1.899 178.090 176.300 -0.181 0.000 1.070 71 M CA 4.251 59.468 55.300 -0.137 0.000 1.103 71 M CB -0.009 32.512 32.600 -0.132 0.000 1.321 71 M HN 0.155 8.368 8.290 -0.129 0.000 0.405 72 M N -2.451 116.966 119.600 -0.305 0.000 2.159 72 M HA -0.348 4.003 4.480 -0.216 0.000 0.263 72 M C 2.781 178.997 176.300 -0.140 0.000 1.063 72 M CA 3.698 58.842 55.300 -0.260 0.000 1.110 72 M CB -0.795 31.586 32.600 -0.364 0.000 1.374 72 M HN 0.421 8.351 8.290 -0.421 0.107 0.411 73 T N 1.407 115.882 114.554 -0.131 0.000 2.684 73 T HA -0.434 3.874 4.350 -0.070 0.000 0.267 73 T C 0.723 175.385 174.700 -0.063 0.000 1.036 73 T CA 3.803 65.852 62.100 -0.085 0.000 1.148 73 T CB -0.066 68.751 68.868 -0.086 0.000 0.863 73 T HN 0.326 8.281 8.240 -0.166 0.186 0.436 74 A N -0.501 122.280 122.820 -0.066 0.000 1.855 74 A HA -0.163 4.134 4.320 -0.039 0.000 0.215 74 A C 1.777 179.340 177.584 -0.035 0.000 1.191 74 A CA 2.385 54.395 52.037 -0.046 0.000 0.613 74 A CB 0.045 19.019 19.000 -0.043 0.000 0.829 74 A HN 0.012 8.039 8.150 -0.084 0.073 0.442 75 K N -3.643 116.734 120.400 -0.037 0.000 2.137 75 K HA -0.017 4.296 4.320 -0.011 0.000 0.202 75 K C 0.742 177.339 176.600 -0.005 0.000 1.052 75 K CA -0.460 55.819 56.287 -0.013 0.000 0.961 75 K CB 0.415 32.919 32.500 0.007 0.000 0.741 75 K HN 0.087 8.303 8.250 -0.056 0.000 0.452 76 M N 0.000 119.589 119.600 -0.018 0.000 2.572 76 M HA 0.000 4.533 4.480 -0.017 -0.063 0.227 76 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 76 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 76 M HN 0.000 8.151 8.290 -0.042 0.114 0.411