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 1cis_1_A DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPEAQII VLEKQAVDNA YAEYRIDRVR DATA SEQUENCE LAVDKLDNIA QVPRVG 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 20 M HA 0.000 4.484 4.480 0.007 0.000 0.227 20 M C 0.000 176.279 176.300 -0.035 0.000 1.140 20 M CA 0.000 55.306 55.300 0.010 0.000 0.988 20 M CB 0.000 32.632 32.600 0.053 0.000 1.302 21 K N 1.989 122.355 120.400 -0.057 0.000 2.118 21 K HA 0.289 4.447 4.320 -0.271 0.000 0.254 21 K C -0.102 176.297 176.600 -0.336 0.000 0.961 21 K CA -0.266 55.855 56.287 -0.277 0.000 0.876 21 K CB 1.178 33.400 32.500 -0.463 0.000 1.077 21 K HN 0.117 8.544 8.250 0.021 -0.165 0.440 22 T N -2.196 112.033 114.554 -0.542 0.000 3.016 22 T HA 0.091 4.443 4.350 0.003 0.000 0.271 22 T C -0.946 173.387 174.700 -0.612 0.000 0.968 22 T CA 0.320 62.219 62.100 -0.335 0.000 0.891 22 T CB 1.908 70.772 68.868 -0.005 0.000 1.149 22 T HN -0.021 7.911 8.240 -0.514 0.000 0.524 23 E N 0.231 119.824 120.200 -1.011 0.000 2.266 23 E HA 0.407 4.835 4.350 -0.099 -0.138 0.268 23 E C -1.939 174.195 176.600 -0.776 0.000 0.879 23 E CA -0.766 55.315 56.400 -0.532 0.000 0.762 23 E CB 3.845 33.410 29.700 -0.226 0.000 1.199 23 E HN -0.465 7.268 8.360 -1.046 0.000 0.422 24 W N 1.051 122.365 121.300 0.024 0.000 1.689 24 W HA 0.715 5.708 4.660 0.017 -0.323 0.294 24 W C -1.435 175.092 176.519 0.014 0.000 0.824 24 W CA -2.110 55.245 57.345 0.018 0.000 2.398 24 W CB 0.249 29.719 29.460 0.016 0.000 2.375 24 W HN 0.807 9.246 8.180 0.431 0.000 0.478 25 P HA -0.212 4.259 4.420 0.085 0.000 0.222 25 P C -0.397 176.948 177.300 0.075 0.000 1.142 25 P CA 1.915 65.056 63.100 0.069 0.000 0.788 25 P CB -0.064 31.648 31.700 0.019 0.000 0.767 26 E N -3.114 117.142 120.200 0.092 0.000 2.208 26 E HA -0.193 4.191 4.350 0.057 0.000 0.193 26 E C 1.280 177.939 176.600 0.098 0.000 0.988 26 E CA 2.211 58.662 56.400 0.086 0.000 0.828 26 E CB -0.749 29.009 29.700 0.098 0.000 0.763 26 E HN 0.232 8.590 8.360 0.100 0.062 0.478 27 L N -2.370 118.935 121.223 0.136 0.000 2.240 27 L HA -0.105 4.281 4.340 0.078 0.000 0.211 27 L C 0.113 177.024 176.870 0.068 0.000 1.106 27 L CA 1.272 56.173 54.840 0.100 0.000 0.793 27 L CB 0.126 42.255 42.059 0.117 0.000 0.927 27 L HN -0.093 8.108 8.230 0.191 0.143 0.446 28 V N -2.454 117.504 119.914 0.073 0.000 2.678 28 V HA -0.604 3.716 4.120 0.047 -0.172 0.304 28 V C 1.539 177.655 176.094 0.036 0.000 1.086 28 V CA 2.270 64.601 62.300 0.051 0.000 1.246 28 V CB -1.632 30.221 31.823 0.049 0.000 0.861 28 V HN -0.762 7.483 8.190 0.093 0.000 0.491 29 G N 6.703 115.519 108.800 0.027 0.000 2.176 29 G HA2 -0.407 3.563 3.960 0.016 0.000 0.253 29 G HA3 -0.407 3.565 3.960 0.020 0.000 0.253 29 G C -0.794 174.117 174.900 0.018 0.000 0.979 29 G CA 0.411 45.523 45.100 0.020 0.000 0.641 29 G HN 0.930 9.122 8.290 0.026 0.113 0.530 30 K N -0.316 120.095 120.400 0.020 0.000 2.354 30 K HA 0.323 4.650 4.320 0.013 0.000 0.238 30 K C -0.957 175.647 176.600 0.006 0.000 1.068 30 K CA -2.382 53.914 56.287 0.014 0.000 0.925 30 K CB 2.516 35.028 32.500 0.021 0.000 1.286 30 K HN -0.033 8.158 8.250 0.025 0.074 0.500 31 S N -1.128 114.572 115.700 -0.000 0.000 2.601 31 S HA 0.096 4.688 4.470 -0.006 -0.126 0.271 31 S C 1.237 175.826 174.600 -0.018 0.000 1.305 31 S CA 0.146 58.341 58.200 -0.008 0.000 1.022 31 S CB 1.899 65.094 63.200 -0.009 0.000 0.940 31 S HN 0.041 8.496 8.310 0.002 -0.144 0.525 32 V N 3.963 123.863 119.914 -0.023 0.000 2.307 32 V HA -0.366 3.729 4.120 -0.043 0.000 0.245 32 V C 1.078 177.142 176.094 -0.051 0.000 1.045 32 V CA 3.341 65.619 62.300 -0.038 0.000 1.024 32 V CB -0.283 31.520 31.823 -0.032 0.000 0.651 32 V HN 0.989 9.076 8.190 -0.018 0.092 0.449 33 E N -1.295 118.881 120.200 -0.040 0.000 2.085 33 E HA -0.428 3.891 4.350 -0.053 0.000 0.194 33 E C 2.398 178.969 176.600 -0.048 0.000 0.994 33 E CA 3.295 59.669 56.400 -0.043 0.000 0.801 33 E CB -1.081 28.601 29.700 -0.030 0.000 0.743 33 E HN 0.258 8.600 8.360 -0.031 0.000 0.453 34 E N -0.110 120.068 120.200 -0.037 0.000 2.051 34 E HA -0.324 4.008 4.350 -0.029 0.000 0.192 34 E C 2.020 178.587 176.600 -0.055 0.000 0.991 34 E CA 2.903 59.284 56.400 -0.032 0.000 0.799 34 E CB -0.056 29.635 29.700 -0.015 0.000 0.748 34 E HN -0.271 8.072 8.360 -0.029 0.000 0.449 35 A N 0.397 123.177 122.820 -0.066 0.000 1.884 35 A HA -0.531 3.731 4.320 -0.096 0.000 0.219 35 A C 1.931 179.390 177.584 -0.207 0.000 1.197 35 A CA 3.574 55.539 52.037 -0.119 0.000 0.637 35 A CB -0.842 18.095 19.000 -0.106 0.000 0.827 35 A HN 0.367 8.331 8.150 -0.048 0.157 0.450 36 K N -2.030 118.270 120.400 -0.167 0.000 2.009 36 K HA -0.452 3.713 4.320 -0.257 0.000 0.210 36 K C 2.378 178.886 176.600 -0.154 0.000 1.049 36 K CA 3.665 59.843 56.287 -0.181 0.000 0.929 36 K CB -0.232 32.198 32.500 -0.118 0.000 0.714 36 K HN 0.184 8.186 8.250 -0.123 0.175 0.440 37 K N -0.714 119.628 120.400 -0.097 0.000 2.059 37 K HA -0.376 3.911 4.320 -0.055 0.000 0.212 37 K C 2.654 179.219 176.600 -0.057 0.000 1.050 37 K CA 3.237 59.487 56.287 -0.061 0.000 0.927 37 K CB -0.205 32.274 32.500 -0.035 0.000 0.714 37 K HN -0.240 7.904 8.250 -0.083 0.057 0.447 38 V N 0.207 120.082 119.914 -0.066 0.000 2.237 38 V HA -0.470 3.683 4.120 0.054 0.000 0.245 38 V C 1.704 177.770 176.094 -0.046 0.000 1.046 38 V CA 4.539 66.836 62.300 -0.006 0.000 1.007 38 V CB -0.238 31.603 31.823 0.030 0.000 0.638 38 V HN 0.092 8.163 8.190 -0.080 0.071 0.445 39 I N -0.541 119.805 120.570 -0.373 0.000 2.151 39 I HA -0.646 3.121 4.170 -0.673 0.000 0.243 39 I C 2.193 178.220 176.117 -0.151 0.000 1.080 39 I CA 4.661 65.600 61.300 -0.602 0.000 1.339 39 I CB -0.328 37.099 38.000 -0.956 0.000 1.039 39 I HN 0.302 8.137 8.210 -0.440 0.111 0.409 40 L N -1.779 119.373 121.223 -0.119 0.000 2.046 40 L HA -0.351 4.169 4.340 -0.028 -0.197 0.208 40 L C 3.093 179.978 176.870 0.025 0.000 1.077 40 L CA 2.494 57.312 54.840 -0.037 0.000 0.747 40 L CB -0.543 41.489 42.059 -0.045 0.000 0.896 40 L HN 0.440 8.468 8.230 -0.159 0.106 0.432 41 Q N -0.256 119.567 119.800 0.037 0.000 2.096 41 Q HA -0.424 3.944 4.340 0.047 0.000 0.208 41 Q C 1.762 177.826 176.000 0.107 0.000 0.993 41 Q CA 3.018 58.862 55.803 0.068 0.000 0.862 41 Q CB -0.410 28.374 28.738 0.077 0.000 0.915 41 Q HN 0.134 8.226 8.270 0.011 0.184 0.416 42 D N 0.077 120.588 120.400 0.184 0.000 2.085 42 D HA -0.061 4.680 4.640 0.169 0.000 0.199 42 D C 0.200 176.616 176.300 0.194 0.000 0.981 42 D CA 2.486 56.629 54.000 0.239 0.000 0.834 42 D CB 0.811 41.910 40.800 0.498 0.000 0.992 42 D HN -0.304 8.184 8.370 0.206 0.006 0.457 43 K N -0.995 119.529 120.400 0.207 0.000 2.682 43 K HA 0.590 4.984 4.320 0.124 0.000 0.189 43 K C -1.646 174.995 176.600 0.068 0.000 1.062 43 K CA -3.064 53.310 56.287 0.145 0.000 0.997 43 K CB 0.299 32.934 32.500 0.224 0.000 1.405 43 K HN 0.122 8.394 8.250 0.225 0.112 0.588 44 P HA -0.236 4.247 4.420 0.016 -0.053 0.217 44 P C -0.037 177.268 177.300 0.008 0.000 1.158 44 P CA 2.595 65.709 63.100 0.023 0.000 0.887 44 P CB 0.137 31.852 31.700 0.025 0.000 0.792 45 E N -4.302 115.906 120.200 0.013 0.000 2.482 45 E HA -0.100 4.247 4.350 -0.004 0.000 0.196 45 E C 0.031 176.626 176.600 -0.008 0.000 1.047 45 E CA -1.236 55.165 56.400 0.002 0.000 0.869 45 E CB -1.829 27.876 29.700 0.009 0.000 0.836 45 E HN 0.052 8.417 8.360 0.025 0.010 0.520 46 A N 0.409 123.225 122.820 -0.007 0.000 2.603 46 A HA -0.237 4.386 4.320 -0.015 -0.312 0.235 46 A C 0.165 177.718 177.584 -0.051 0.000 1.035 46 A CA 0.776 52.796 52.037 -0.028 0.000 0.755 46 A CB 0.449 19.421 19.000 -0.045 0.000 0.954 46 A HN -0.097 7.866 8.150 0.006 0.191 0.511 47 Q N 3.586 123.354 119.800 -0.054 0.000 2.406 47 Q HA 0.183 4.491 4.340 -0.053 0.000 0.242 47 Q C -1.365 174.593 176.000 -0.071 0.000 1.036 47 Q CA -1.281 54.487 55.803 -0.058 0.000 0.904 47 Q CB 0.318 29.020 28.738 -0.060 0.000 1.244 47 Q HN 0.304 8.432 8.270 -0.048 0.113 0.478 48 I N 4.481 125.003 120.570 -0.081 0.000 2.322 48 I HA 0.229 4.497 4.170 -0.119 -0.170 0.292 48 I C -0.377 175.699 176.117 -0.069 0.000 1.060 48 I CA -1.396 59.843 61.300 -0.102 0.000 1.309 48 I CB -1.191 36.732 38.000 -0.128 0.000 1.415 48 I HN -0.110 8.056 8.210 -0.074 0.000 0.492 49 I N 7.330 127.868 120.570 -0.054 0.000 2.822 49 I HA 0.275 4.431 4.170 -0.023 0.000 0.312 49 I C -0.951 175.152 176.117 -0.022 0.000 1.011 49 I CA -1.462 59.822 61.300 -0.025 0.000 1.105 49 I CB 2.891 40.891 38.000 -0.001 0.000 1.291 49 I HN 0.893 8.960 8.210 -0.060 0.108 0.474 50 V N 2.518 122.426 119.914 -0.011 0.000 2.789 50 V HA 0.555 4.913 4.120 -0.013 -0.247 0.311 50 V C -0.875 175.218 176.094 -0.001 0.000 1.073 50 V CA -1.054 61.240 62.300 -0.011 0.000 0.921 50 V CB 2.287 34.099 31.823 -0.017 0.000 1.009 50 V HN -0.019 8.168 8.190 -0.006 0.000 0.426 51 L N 0.469 121.691 121.223 -0.001 0.000 2.693 51 L HA 0.638 4.976 4.340 -0.003 0.000 0.252 51 L C -1.520 175.349 176.870 -0.001 0.000 1.063 51 L CA -1.410 53.429 54.840 -0.002 0.000 1.056 51 L CB 1.928 43.985 42.059 -0.003 0.000 1.592 51 L HN 1.029 9.154 8.230 -0.003 0.104 0.368 52 E N -1.544 118.655 120.200 -0.001 0.000 2.664 52 E HA 0.363 4.899 4.350 0.002 -0.185 0.245 52 E C 1.070 177.673 176.600 0.006 0.000 1.016 52 E CA -1.937 54.464 56.400 0.001 0.000 0.963 52 E CB 2.084 31.784 29.700 -0.001 0.000 1.360 52 E HN 0.055 8.412 8.360 -0.004 0.000 0.472 53 K N 0.289 120.694 120.400 0.008 0.000 2.265 53 K HA -0.353 3.978 4.320 0.018 0.000 0.250 53 K C 0.930 177.539 176.600 0.015 0.000 1.083 53 K CA 2.058 58.353 56.287 0.013 0.000 0.747 53 K CB -0.221 32.285 32.500 0.011 0.000 0.986 53 K HN 0.386 8.640 8.250 0.006 0.000 0.590 54 Q N -0.756 119.054 119.800 0.017 0.000 2.945 54 Q HA -0.074 4.280 4.340 0.024 0.000 0.323 54 Q C -1.194 174.811 176.000 0.008 0.000 1.188 54 Q CA 0.303 56.117 55.803 0.019 0.000 0.929 54 Q CB -1.598 27.154 28.738 0.023 0.000 1.531 54 Q HN 0.332 8.613 8.270 0.017 0.000 0.444 55 A N 1.533 124.354 122.820 0.002 0.000 2.969 55 A HA 0.234 4.550 4.320 -0.007 0.000 0.328 55 A C -1.685 175.888 177.584 -0.020 0.000 1.355 55 A CA -0.910 51.123 52.037 -0.008 0.000 1.018 55 A CB -0.056 18.940 19.000 -0.007 0.000 1.159 55 A HN 0.054 8.075 8.150 0.004 0.132 0.505 56 V N 3.796 123.696 119.914 -0.023 0.000 2.349 56 V HA 0.079 4.160 4.120 -0.065 0.000 0.284 56 V C -0.996 175.067 176.094 -0.052 0.000 1.014 56 V CA 0.167 62.438 62.300 -0.049 0.000 0.826 56 V CB 1.300 33.096 31.823 -0.044 0.000 1.009 56 V HN -0.056 8.126 8.190 -0.014 0.000 0.431 57 D N 6.630 126.991 120.400 -0.064 0.000 3.239 57 D HA 0.042 4.655 4.640 -0.045 0.000 0.265 57 D C 0.212 176.466 176.300 -0.076 0.000 1.442 57 D CA 0.274 54.241 54.000 -0.055 0.000 1.178 57 D CB 0.057 40.834 40.800 -0.037 0.000 1.198 57 D HN 0.655 8.982 8.370 -0.071 0.000 0.366 58 N N 1.324 119.975 118.700 -0.082 0.000 3.167 58 N HA -0.121 4.577 4.740 -0.070 0.000 0.318 58 N C -0.995 174.415 175.510 -0.167 0.000 1.268 58 N CA -0.328 52.667 53.050 -0.091 0.000 1.197 58 N CB -1.243 37.206 38.487 -0.064 0.000 1.464 58 N HN 0.228 8.566 8.380 -0.069 0.000 0.555 59 A N 1.942 124.633 122.820 -0.215 0.000 2.261 59 A HA 0.180 4.098 4.320 -0.670 0.000 0.323 59 A C -0.916 176.518 177.584 -0.250 0.000 1.107 59 A CA -0.203 51.566 52.037 -0.447 0.000 0.883 59 A CB 1.263 19.985 19.000 -0.464 0.000 1.251 59 A HN -0.267 7.718 8.150 -0.151 0.074 0.502 60 Y N -1.758 118.544 120.300 0.004 0.000 2.518 60 Y HA 0.169 4.722 4.550 0.005 0.000 0.332 60 Y C 0.677 176.583 175.900 0.010 0.000 1.276 60 Y CA -3.499 54.603 58.100 0.004 0.000 1.418 60 Y CB -0.758 37.701 38.460 -0.002 0.000 1.527 60 Y HN -0.228 7.163 8.280 -1.482 0.000 0.549 61 A N 0.762 123.751 122.820 0.281 0.000 2.411 61 A HA -0.200 4.199 4.320 0.131 0.000 0.310 61 A C 0.187 177.883 177.584 0.186 0.000 1.226 61 A CA 0.155 52.292 52.037 0.167 0.000 0.982 61 A CB -0.064 18.986 19.000 0.083 0.000 1.131 61 A HN 0.146 8.436 8.150 0.232 0.000 0.534 62 E N -2.154 118.120 120.200 0.123 0.000 2.516 62 E HA -0.231 4.208 4.350 0.148 0.000 0.270 62 E C 0.407 177.109 176.600 0.169 0.000 1.130 62 E CA 0.163 56.645 56.400 0.138 0.000 1.023 62 E CB 0.414 30.176 29.700 0.103 0.000 1.004 62 E HN -0.152 8.264 8.360 0.094 0.000 0.463 63 Y N 0.684 121.025 120.300 0.069 0.000 2.844 63 Y HA -0.334 4.275 4.550 0.099 0.000 0.350 63 Y C -0.430 175.497 175.900 0.045 0.000 1.277 63 Y CA 2.258 60.399 58.100 0.069 0.000 1.478 63 Y CB 0.495 38.986 38.460 0.051 0.000 1.346 63 Y HN 0.214 8.669 8.280 0.291 0.000 0.660 64 R N 4.639 124.625 120.500 -0.857 0.000 2.651 64 R HA 0.213 4.507 4.340 -0.255 -0.107 0.282 64 R C -0.415 175.537 176.300 -0.580 0.000 1.565 64 R CA -0.882 54.886 56.100 -0.553 0.000 1.661 64 R CB -0.430 29.656 30.300 -0.358 0.000 1.189 64 R HN 0.176 7.421 8.270 -1.709 0.000 0.621 65 I N 0.657 121.123 120.570 -0.173 0.000 3.294 65 I HA -0.321 4.006 4.170 0.262 0.000 0.287 65 I C -0.612 175.542 176.117 0.062 0.000 1.328 65 I CA 1.172 62.576 61.300 0.173 0.000 1.375 65 I CB 0.075 38.288 38.000 0.353 0.000 1.045 65 I HN 0.359 8.594 8.210 0.043 0.000 0.522 66 D N -3.266 117.118 120.400 -0.026 0.000 2.490 66 D HA -0.134 4.508 4.640 0.004 0.000 0.244 66 D C -0.159 176.115 176.300 -0.043 0.000 0.979 66 D CA 0.619 54.603 54.000 -0.026 0.000 0.924 66 D CB 0.267 41.039 40.800 -0.047 0.000 1.075 66 D HN -0.034 8.102 8.370 -0.099 0.175 0.488 67 R N 0.988 121.436 120.500 -0.088 0.000 2.573 67 R HA 0.487 4.957 4.340 -0.069 -0.171 0.272 67 R C -1.483 174.780 176.300 -0.062 0.000 1.009 67 R CA -0.420 55.629 56.100 -0.084 0.000 1.059 67 R CB 2.457 32.691 30.300 -0.108 0.000 1.112 67 R HN -0.591 7.502 8.270 -0.132 0.097 0.517 68 V N 1.834 121.717 119.914 -0.051 0.000 2.686 68 V HA 0.368 4.710 4.120 0.043 -0.196 0.306 68 V C -1.750 174.324 176.094 -0.034 0.000 1.065 68 V CA -0.883 61.400 62.300 -0.028 0.000 0.894 68 V CB 3.626 35.353 31.823 -0.160 0.000 1.004 68 V HN 0.924 8.978 8.190 -0.064 0.097 0.424 69 R N 5.070 125.577 120.500 0.011 0.000 2.598 69 R HA 0.447 4.826 4.340 -0.003 -0.042 0.279 69 R C -1.680 174.621 176.300 0.001 0.000 0.984 69 R CA -1.637 54.470 56.100 0.012 0.000 0.999 69 R CB 2.663 32.988 30.300 0.042 0.000 1.114 69 R HN 0.473 8.773 8.270 0.049 0.000 0.493 70 L N 0.097 121.313 121.223 -0.012 0.000 2.333 70 L HA 0.326 4.662 4.340 -0.007 0.000 0.280 70 L C -2.206 174.664 176.870 0.000 0.000 1.004 70 L CA -1.649 53.181 54.840 -0.017 0.000 0.820 70 L CB 4.017 46.046 42.059 -0.050 0.000 1.247 70 L HN 0.526 8.646 8.230 -0.010 0.104 0.416 71 A N 6.267 129.095 122.820 0.014 0.000 2.621 71 A HA 0.291 4.826 4.320 0.010 -0.209 0.329 71 A C -1.402 176.189 177.584 0.011 0.000 1.458 71 A CA -1.545 50.501 52.037 0.016 0.000 1.052 71 A CB -0.658 18.359 19.000 0.028 0.000 1.142 71 A HN 0.652 8.817 8.150 0.025 0.000 0.523 72 V N 0.636 120.551 119.914 0.003 0.000 3.093 72 V HA 1.085 5.440 4.120 0.004 -0.232 0.320 72 V C -0.789 175.306 176.094 0.002 0.000 1.093 72 V CA -3.414 58.886 62.300 0.001 0.000 1.016 72 V CB 2.771 34.590 31.823 -0.006 0.000 1.096 72 V HN -0.084 8.106 8.190 0.000 0.000 0.452 73 D N -0.178 120.222 120.400 0.002 0.000 2.549 73 D HA 0.210 4.851 4.640 0.002 0.000 0.270 73 D C 0.421 176.720 176.300 -0.001 0.000 1.181 73 D CA -1.207 52.794 54.000 0.002 0.000 1.070 73 D CB 1.176 41.978 40.800 0.004 0.000 1.154 73 D HN 0.051 8.421 8.370 0.001 0.000 0.602 74 K N -2.830 117.569 120.400 -0.000 0.000 2.585 74 K HA -0.102 4.217 4.320 -0.002 0.000 0.194 74 K C -0.527 176.072 176.600 -0.002 0.000 1.037 74 K CA 0.982 57.268 56.287 -0.001 0.000 0.964 74 K CB -0.805 31.695 32.500 -0.001 0.000 0.787 74 K HN 0.262 8.512 8.250 0.001 0.000 0.488 75 L N -1.485 119.737 121.223 -0.002 0.000 3.168 75 L HA 0.273 4.611 4.340 -0.003 0.000 0.277 75 L C -1.213 175.655 176.870 -0.004 0.000 1.308 75 L CA -1.162 53.676 54.840 -0.002 0.000 0.976 75 L CB -0.569 41.490 42.059 -0.001 0.000 1.383 75 L HN -0.789 7.567 8.230 -0.001 -0.126 0.572 76 D N -3.677 116.720 120.400 -0.005 0.000 2.764 76 D HA -0.481 4.154 4.640 -0.009 0.000 0.225 76 D C -1.112 175.183 176.300 -0.009 0.000 1.190 76 D CA 1.335 55.330 54.000 -0.008 0.000 0.612 76 D CB -2.709 38.084 40.800 -0.011 0.000 1.024 76 D HN -0.280 8.005 8.370 -0.005 0.083 0.411 77 N N -3.644 115.053 118.700 -0.004 0.000 2.471 77 N HA 0.571 5.462 4.740 -0.004 -0.153 0.288 77 N C -0.807 174.703 175.510 0.001 0.000 1.220 77 N CA -1.090 51.959 53.050 -0.002 0.000 0.893 77 N CB 3.758 42.247 38.487 0.003 0.000 1.256 77 N HN -0.819 7.715 8.380 -0.003 -0.155 0.534 78 I N 0.239 120.813 120.570 0.006 0.000 2.347 78 I HA 0.059 4.355 4.170 0.010 -0.120 0.294 78 I C 0.360 176.489 176.117 0.020 0.000 1.090 78 I CA -2.407 58.902 61.300 0.014 0.000 1.314 78 I CB -2.986 35.029 38.000 0.024 0.000 1.423 78 I HN 0.755 8.856 8.210 0.007 0.112 0.503 79 A N 9.783 132.614 122.820 0.018 0.000 1.898 79 A HA 0.016 4.380 4.320 0.016 -0.035 0.214 79 A C 0.295 177.895 177.584 0.025 0.000 1.183 79 A CA 1.707 53.754 52.037 0.018 0.000 0.622 79 A CB 0.829 19.837 19.000 0.013 0.000 0.824 79 A HN 0.705 8.770 8.150 0.014 0.093 0.444 80 Q N -5.126 114.694 119.800 0.033 0.000 2.991 80 Q HA 0.353 4.716 4.340 0.039 0.000 0.322 80 Q C -0.864 175.175 176.000 0.066 0.000 0.978 80 Q CA -1.489 54.340 55.803 0.043 0.000 0.787 80 Q CB 4.728 33.488 28.738 0.037 0.000 1.492 80 Q HN -0.484 7.805 8.270 0.030 0.000 0.498 81 V N 2.854 122.813 119.914 0.074 0.000 2.425 81 V HA -0.056 4.146 4.120 0.136 0.000 0.276 81 V C -1.550 174.631 176.094 0.144 0.000 1.017 81 V CA -0.338 62.030 62.300 0.113 0.000 1.062 81 V CB -0.769 31.106 31.823 0.087 0.000 0.997 81 V HN -0.260 8.156 8.190 0.059 -0.191 0.476 82 P HA 0.173 4.669 4.420 0.127 0.000 0.282 82 P C -1.770 175.743 177.300 0.356 0.000 1.249 82 P CA -0.768 62.444 63.100 0.187 0.000 0.806 82 P CB 1.589 33.346 31.700 0.095 0.000 0.984 83 R N -0.555 120.118 120.500 0.288 0.000 2.795 83 R HA 0.559 5.340 4.340 0.499 -0.141 0.275 83 R C 1.200 177.698 176.300 0.329 0.000 0.981 83 R CA -1.796 54.519 56.100 0.359 0.000 0.917 83 R CB 3.568 33.999 30.300 0.218 0.000 1.202 83 R HN -0.530 7.853 8.270 0.188 0.000 0.469 84 V N 0.770 120.930 119.914 0.410 0.000 2.235 84 V HA -0.313 4.021 4.120 0.203 -0.092 0.244 84 V C 1.017 177.082 176.094 -0.049 0.000 1.036 84 V CA 4.250 66.682 62.300 0.219 0.000 1.001 84 V CB 0.113 32.112 31.823 0.293 0.000 0.643 84 V HN 0.698 9.067 8.190 0.473 0.104 0.463 85 G N 0.000 108.655 108.800 -0.242 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 2.900 3.960 -1.883 -0.069 0.244 85 G CA 0.000 44.759 45.100 -0.568 0.000 0.502 85 G HN 0.000 8.323 8.290 0.056 0.000 0.925