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 2jr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTAEQKARI KWACRRGMLE LDVVIMPFFE ECFDSLTESE QDDFVALLES DATA SEQUENCE DDPDLFAWVM GHGRCENLGL AAMVDKIVAH NLSKVRLEHH HHHH 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 M HA 0.000 4.579 4.480 0.166 0.000 0.227 1 M C 0.000 176.500 176.300 0.333 0.000 1.140 1 M CA 0.000 55.408 55.300 0.180 0.000 0.988 1 M CB 0.000 32.671 32.600 0.119 0.000 1.302 2 Y N 0.553 120.943 120.300 0.149 0.000 2.508 2 Y HA -0.252 4.396 4.550 0.164 0.000 0.021 2 Y C -1.676 174.303 175.900 0.131 0.000 1.704 2 Y CA 1.396 59.611 58.100 0.192 0.000 1.418 2 Y CB 0.571 39.256 38.460 0.374 0.000 2.063 2 Y HN 0.117 8.604 8.280 0.281 -0.038 0.254 3 T N -0.299 114.211 114.554 -0.073 0.000 2.896 3 T HA 0.303 4.685 4.350 0.054 0.000 0.297 3 T C -1.134 173.553 174.700 -0.022 0.000 1.108 3 T CA -1.434 60.649 62.100 -0.028 0.000 1.004 3 T CB 1.957 70.776 68.868 -0.083 0.000 1.159 3 T HN -0.354 7.561 8.240 -0.540 0.000 0.499 4 A N 1.370 124.199 122.820 0.015 0.000 2.019 4 A HA -0.177 4.170 4.320 0.045 0.000 0.219 4 A C 2.055 179.634 177.584 -0.009 0.000 1.164 4 A CA 2.367 54.415 52.037 0.019 0.000 0.644 4 A CB -0.661 18.351 19.000 0.020 0.000 0.805 4 A HN 0.564 8.728 8.150 0.023 0.000 0.449 5 E N -1.638 118.538 120.200 -0.040 0.000 2.077 5 E HA -0.287 4.044 4.350 -0.031 0.000 0.193 5 E C 2.292 178.837 176.600 -0.090 0.000 0.989 5 E CA 3.194 59.561 56.400 -0.056 0.000 0.800 5 E CB -0.368 29.293 29.700 -0.064 0.000 0.746 5 E HN 0.222 8.531 8.360 -0.039 0.027 0.452 6 Q N -0.805 118.890 119.800 -0.174 0.000 2.119 6 Q HA -0.243 3.984 4.340 -0.187 0.000 0.201 6 Q C 2.400 178.325 176.000 -0.125 0.000 0.972 6 Q CA 2.435 58.087 55.803 -0.251 0.000 0.847 6 Q CB -0.233 28.123 28.738 -0.638 0.000 0.903 6 Q HN -0.508 7.556 8.270 -0.201 0.086 0.433 7 K N -0.774 119.604 120.400 -0.037 0.000 2.152 7 K HA -0.317 3.997 4.320 -0.011 0.000 0.206 7 K C 2.147 178.747 176.600 0.000 0.000 1.048 7 K CA 3.171 59.471 56.287 0.021 0.000 0.933 7 K CB -0.276 32.279 32.500 0.092 0.000 0.721 7 K HN -0.462 7.675 8.250 -0.054 0.081 0.447 8 A N -1.589 121.249 122.820 0.030 0.000 1.933 8 A HA -0.232 4.169 4.320 0.135 0.000 0.218 8 A C 1.864 179.550 177.584 0.169 0.000 1.175 8 A CA 3.091 55.195 52.037 0.112 0.000 0.628 8 A CB -0.816 18.244 19.000 0.100 0.000 0.814 8 A HN -0.227 7.812 8.150 0.008 0.115 0.444 9 R N -1.838 118.687 120.500 0.041 0.000 2.096 9 R HA -0.317 4.021 4.340 -0.003 0.000 0.235 9 R C 2.627 178.958 176.300 0.052 0.000 1.127 9 R CA 2.918 59.026 56.100 0.014 0.000 0.968 9 R CB -0.255 30.010 30.300 -0.059 0.000 0.861 9 R HN -0.734 7.421 8.270 -0.011 0.109 0.440 10 I N -0.368 120.202 120.570 -0.001 0.000 2.226 10 I HA -0.496 3.632 4.170 -0.070 0.000 0.245 10 I C 1.468 177.588 176.117 0.004 0.000 1.100 10 I CA 3.702 64.971 61.300 -0.051 0.000 1.374 10 I CB -0.406 37.485 38.000 -0.182 0.000 1.057 10 I HN -0.571 7.526 8.210 -0.021 0.100 0.413 11 K N 0.412 120.836 120.400 0.041 0.000 2.063 11 K HA -0.270 4.042 4.320 -0.013 0.000 0.208 11 K C 2.265 178.873 176.600 0.013 0.000 1.048 11 K CA 2.616 58.915 56.287 0.021 0.000 0.928 11 K CB -0.544 31.970 32.500 0.023 0.000 0.713 11 K HN -0.381 7.819 8.250 0.045 0.077 0.442 12 W N -4.800 116.470 121.300 -0.050 0.000 2.436 12 W HA -0.208 4.432 4.660 -0.034 0.000 0.284 12 W C 0.441 176.930 176.519 -0.050 0.000 1.225 12 W CA 2.561 59.880 57.345 -0.044 0.000 1.271 12 W CB -0.176 29.258 29.460 -0.044 0.000 1.114 12 W HN -0.616 7.814 8.180 0.430 0.008 0.559 13 A N -2.475 120.431 122.820 0.144 0.000 1.975 13 A HA -0.103 4.257 4.320 0.067 0.000 0.215 13 A C 0.700 178.285 177.584 0.002 0.000 1.170 13 A CA 1.542 53.607 52.037 0.046 0.000 0.656 13 A CB 0.670 19.657 19.000 -0.021 0.000 0.821 13 A HN -0.513 7.566 8.150 0.137 0.153 0.449 14 C N -5.139 114.159 119.300 -0.003 0.000 2.432 14 C HA -0.279 4.177 4.460 -0.007 0.000 0.282 14 C C 0.222 175.210 174.990 -0.003 0.000 1.388 14 C CA 0.527 59.545 59.018 -0.000 0.000 1.777 14 C CB -0.052 27.703 27.740 0.025 0.000 1.882 14 C HN -0.208 8.025 8.230 0.005 0.000 0.520 15 R N 1.568 122.058 120.500 -0.016 0.000 2.488 15 R HA -0.200 4.120 4.340 -0.033 0.000 0.306 15 R C -0.232 176.057 176.300 -0.018 0.000 1.271 15 R CA 0.757 56.837 56.100 -0.032 0.000 1.022 15 R CB -1.589 28.667 30.300 -0.072 0.000 1.054 15 R HN -0.227 7.995 8.270 -0.014 0.040 0.500 16 R N 3.526 124.016 120.500 -0.015 0.000 2.730 16 R HA 0.190 4.520 4.340 -0.018 0.000 0.228 16 R C 1.015 177.302 176.300 -0.021 0.000 1.312 16 R CA -1.022 55.067 56.100 -0.019 0.000 1.093 16 R CB 1.182 31.467 30.300 -0.024 0.000 1.583 16 R HN -0.452 7.812 8.270 -0.011 0.000 0.535 17 G N -1.686 107.098 108.800 -0.026 0.000 2.920 17 G HA2 -0.018 3.931 3.960 -0.019 0.000 0.208 17 G HA3 -0.018 3.926 3.960 -0.026 0.000 0.208 17 G C -0.613 174.278 174.900 -0.015 0.000 1.159 17 G CA -0.070 45.017 45.100 -0.022 0.000 0.784 17 G HN 0.388 8.657 8.290 -0.034 0.000 0.535 18 M N -2.843 116.749 119.600 -0.013 0.000 2.311 18 M HA 0.317 4.808 4.480 0.020 0.000 0.325 18 M C -0.958 175.355 176.300 0.021 0.000 1.061 18 M CA -0.950 54.357 55.300 0.011 0.000 0.957 18 M CB 1.965 34.574 32.600 0.015 0.000 1.646 18 M HN -0.908 7.301 8.290 -0.021 0.068 0.434 19 L N 3.405 124.646 121.223 0.030 0.000 2.291 19 L HA -0.193 4.156 4.340 0.015 0.000 0.214 19 L C 1.645 178.532 176.870 0.027 0.000 1.120 19 L CA 2.448 57.303 54.840 0.025 0.000 0.799 19 L CB -0.231 41.844 42.059 0.027 0.000 0.925 19 L HN 0.592 8.846 8.230 0.040 0.000 0.446 20 E N -1.128 119.090 120.200 0.031 0.000 2.085 20 E HA -0.361 3.983 4.350 -0.010 0.000 0.194 20 E C 2.139 178.740 176.600 0.002 0.000 0.994 20 E CA 3.254 59.650 56.400 -0.007 0.000 0.801 20 E CB -1.038 28.608 29.700 -0.090 0.000 0.743 20 E HN 0.118 8.473 8.360 0.049 0.035 0.453 21 L N -2.569 118.677 121.223 0.039 0.000 2.044 21 L HA -0.243 4.127 4.340 0.051 0.000 0.205 21 L C 2.349 179.248 176.870 0.048 0.000 1.075 21 L CA 2.249 57.121 54.840 0.054 0.000 0.747 21 L CB -0.213 41.889 42.059 0.072 0.000 0.903 21 L HN -0.732 7.518 8.230 0.048 0.009 0.435 22 D N -0.397 120.025 120.400 0.036 0.000 2.144 22 D HA -0.289 4.377 4.640 0.043 0.000 0.199 22 D C 1.869 178.198 176.300 0.049 0.000 0.984 22 D CA 3.228 57.250 54.000 0.036 0.000 0.834 22 D CB 0.194 41.002 40.800 0.013 0.000 0.955 22 D HN -0.712 7.675 8.370 0.029 0.000 0.465 23 V N -2.905 117.033 119.914 0.040 0.000 2.809 23 V HA -0.118 4.033 4.120 0.052 0.000 0.256 23 V C 0.097 176.226 176.094 0.059 0.000 1.080 23 V CA 2.474 64.802 62.300 0.047 0.000 1.102 23 V CB 0.343 32.188 31.823 0.036 0.000 0.705 23 V HN -0.052 8.142 8.190 0.030 0.014 0.475 24 V N -8.929 111.008 119.914 0.039 0.000 3.514 24 V HA 0.052 4.177 4.120 0.008 0.000 0.301 24 V C -0.370 175.777 176.094 0.088 0.000 1.346 24 V CA 0.104 62.401 62.300 -0.004 0.000 1.156 24 V CB 0.115 31.868 31.823 -0.116 0.000 1.029 24 V HN -0.765 7.296 8.190 0.033 0.149 0.428 25 I N -2.309 118.364 120.570 0.173 0.000 3.873 25 I HA -0.037 4.379 4.170 0.410 0.000 0.284 25 I C 1.361 177.642 176.117 0.273 0.000 1.186 25 I CA 0.582 62.053 61.300 0.286 0.000 1.362 25 I CB 2.440 40.587 38.000 0.245 0.000 1.432 25 I HN -0.836 7.262 8.210 0.126 0.189 0.454 26 M N 2.292 121.994 119.600 0.171 0.000 2.082 26 M HA -0.239 4.312 4.480 0.119 0.000 0.258 26 M C -1.349 175.047 176.300 0.160 0.000 1.071 26 M CA 6.279 61.658 55.300 0.133 0.000 1.103 26 M CB -1.587 31.058 32.600 0.074 0.000 1.307 26 M HN -0.013 8.357 8.290 0.134 0.000 0.409 27 P HA 0.197 4.967 4.420 0.098 -0.291 0.234 27 P C 0.814 178.193 177.300 0.131 0.000 1.175 27 P CA 0.857 64.031 63.100 0.124 0.000 0.801 27 P CB -0.163 31.598 31.700 0.102 0.000 0.891 28 F N 0.893 120.858 119.950 0.025 0.000 2.186 28 F HA -0.212 4.226 4.527 -0.148 0.000 0.299 28 F C 0.706 176.494 175.800 -0.020 0.000 1.090 28 F CA 1.792 59.759 58.000 -0.055 0.000 1.307 28 F CB 0.047 39.014 39.000 -0.055 0.000 1.019 28 F HN -0.485 8.005 8.300 0.317 0.000 0.489 29 F N 0.567 120.474 119.950 -0.073 0.000 2.202 29 F HA -0.552 3.814 4.527 -0.268 0.000 0.301 29 F C 1.172 176.868 175.800 -0.174 0.000 1.082 29 F CA 4.113 62.022 58.000 -0.151 0.000 1.313 29 F CB -0.111 38.891 39.000 0.003 0.000 1.024 29 F HN 0.365 8.891 8.300 0.376 0.000 0.495 30 E N -3.104 117.031 120.200 -0.108 0.000 2.118 30 E HA -0.381 3.857 4.350 -0.188 0.000 0.195 30 E C 1.616 178.071 176.600 -0.242 0.000 0.992 30 E CA 2.894 59.198 56.400 -0.160 0.000 0.804 30 E CB -0.717 28.956 29.700 -0.045 0.000 0.741 30 E HN 0.439 8.715 8.360 0.052 0.115 0.458 31 E N -1.584 118.419 120.200 -0.329 0.000 2.075 31 E HA -0.075 4.136 4.350 -0.232 0.000 0.190 31 E C 2.185 178.490 176.600 -0.491 0.000 0.969 31 E CA 1.874 58.056 56.400 -0.364 0.000 0.815 31 E CB 0.484 29.947 29.700 -0.395 0.000 0.776 31 E HN -0.661 7.385 8.360 -0.339 0.111 0.457 32 C N -0.018 118.812 119.300 -0.783 0.000 2.448 32 C HA -0.308 3.780 4.460 -0.620 0.000 0.280 32 C C 1.927 176.580 174.990 -0.562 0.000 1.398 32 C CA 2.911 61.474 59.018 -0.758 0.000 1.774 32 C CB -0.277 26.814 27.740 -1.082 0.000 1.888 32 C HN 0.594 8.150 8.230 -0.937 0.111 0.519 33 F N 2.091 121.537 119.950 -0.840 0.000 2.154 33 F HA -0.391 3.582 4.527 -0.923 0.000 0.301 33 F C 1.156 176.649 175.800 -0.512 0.000 1.087 33 F CA 3.223 60.698 58.000 -0.876 0.000 1.274 33 F CB -0.020 38.298 39.000 -1.137 0.000 1.009 33 F HN 0.361 8.144 8.300 -0.645 0.131 0.485 34 D N -1.704 118.429 120.400 -0.445 0.000 2.218 34 D HA -0.180 4.177 4.640 -0.471 0.000 0.204 34 D C 1.196 177.277 176.300 -0.364 0.000 0.976 34 D CA 2.463 56.228 54.000 -0.392 0.000 0.853 34 D CB 0.117 40.781 40.800 -0.227 0.000 0.939 34 D HN -0.440 7.717 8.370 -0.327 0.017 0.481 35 S N -2.428 113.065 115.700 -0.345 0.000 2.524 35 S HA 0.088 4.428 4.470 -0.217 0.000 0.215 35 S C -0.888 173.552 174.600 -0.266 0.000 0.986 35 S CA 0.195 58.241 58.200 -0.257 0.000 0.911 35 S CB 1.207 64.287 63.200 -0.200 0.000 0.805 35 S HN -0.466 7.437 8.310 -0.383 0.177 0.501 36 L N 1.112 122.117 121.223 -0.364 0.000 2.282 36 L HA 0.310 4.680 4.340 -0.219 -0.162 0.288 36 L C 0.107 176.779 176.870 -0.329 0.000 1.033 36 L CA -0.890 53.764 54.840 -0.310 0.000 0.807 36 L CB 1.430 43.298 42.059 -0.318 0.000 1.209 36 L HN -0.691 7.070 8.230 -0.472 0.186 0.423 37 T N -0.809 113.625 114.554 -0.201 0.000 2.902 37 T HA 0.165 4.387 4.350 -0.213 0.000 0.280 37 T C 0.983 175.637 174.700 -0.077 0.000 0.992 37 T CA -2.474 59.533 62.100 -0.155 0.000 1.015 37 T CB 2.348 71.158 68.868 -0.096 0.000 1.044 37 T HN 0.799 9.412 8.240 -0.152 -0.465 0.520 38 E N 1.385 121.572 120.200 -0.021 0.000 2.085 38 E HA -0.471 3.967 4.350 0.146 0.000 0.194 38 E C 2.022 178.677 176.600 0.093 0.000 0.994 38 E CA 4.387 60.839 56.400 0.086 0.000 0.801 38 E CB -0.900 28.864 29.700 0.106 0.000 0.743 38 E HN 0.620 8.956 8.360 -0.040 0.000 0.453 39 S N -1.630 114.099 115.700 0.049 0.000 2.370 39 S HA -0.283 4.224 4.470 0.061 0.000 0.226 39 S C 2.187 176.823 174.600 0.060 0.000 1.033 39 S CA 3.310 61.539 58.200 0.049 0.000 1.011 39 S CB -0.475 62.740 63.200 0.024 0.000 0.852 39 S HN 0.146 8.471 8.310 0.024 0.000 0.457 40 E N 1.255 121.479 120.200 0.040 0.000 2.072 40 E HA -0.296 4.087 4.350 0.054 0.000 0.190 40 E C 2.547 179.221 176.600 0.124 0.000 0.982 40 E CA 2.706 59.136 56.400 0.050 0.000 0.803 40 E CB -0.160 29.534 29.700 -0.010 0.000 0.755 40 E HN -0.619 7.668 8.360 0.012 0.081 0.453 41 Q N -1.307 118.574 119.800 0.135 0.000 2.119 41 Q HA -0.348 4.178 4.340 0.310 0.000 0.201 41 Q C 2.148 178.355 176.000 0.345 0.000 0.972 41 Q CA 3.428 59.395 55.803 0.273 0.000 0.847 41 Q CB -0.100 28.786 28.738 0.247 0.000 0.903 41 Q HN 0.367 8.501 8.270 0.078 0.183 0.433 42 D N -0.035 120.508 120.400 0.239 0.000 2.097 42 D HA -0.325 4.434 4.640 0.199 0.000 0.195 42 D C 2.007 178.397 176.300 0.151 0.000 0.989 42 D CA 3.866 57.976 54.000 0.183 0.000 0.827 42 D CB -0.045 40.829 40.800 0.123 0.000 0.966 42 D HN 0.300 8.671 8.370 0.193 0.114 0.456 43 D N -0.937 119.550 120.400 0.145 0.000 2.178 43 D HA -0.225 4.460 4.640 0.074 0.000 0.202 43 D C 2.081 178.470 176.300 0.148 0.000 0.974 43 D CA 2.664 56.732 54.000 0.113 0.000 0.841 43 D CB 0.135 40.989 40.800 0.090 0.000 0.953 43 D HN -0.817 7.640 8.370 0.145 0.000 0.478 44 F N 1.343 121.331 119.950 0.064 0.000 2.113 44 F HA -0.282 4.275 4.527 0.051 0.000 0.297 44 F C 1.477 177.318 175.800 0.068 0.000 1.103 44 F CA 3.479 61.523 58.000 0.073 0.000 1.248 44 F CB 0.309 39.379 39.000 0.116 0.000 0.999 44 F HN -0.472 7.940 8.300 0.351 0.098 0.475 45 V N -0.684 119.286 119.914 0.093 0.000 2.427 45 V HA -0.577 3.433 4.120 -0.184 0.000 0.248 45 V C 1.596 177.645 176.094 -0.075 0.000 1.051 45 V CA 4.194 66.475 62.300 -0.031 0.000 1.048 45 V CB -0.516 31.375 31.823 0.112 0.000 0.666 45 V HN 0.372 8.636 8.190 0.305 0.109 0.456 46 A N -0.855 121.954 122.820 -0.019 0.000 1.940 46 A HA -0.188 4.116 4.320 -0.027 0.000 0.219 46 A C 2.571 180.117 177.584 -0.063 0.000 1.176 46 A CA 2.675 54.696 52.037 -0.027 0.000 0.631 46 A CB -0.312 18.690 19.000 0.004 0.000 0.814 46 A HN -0.078 8.094 8.150 0.037 0.000 0.446 47 L N -0.769 120.396 121.223 -0.095 0.000 2.093 47 L HA -0.253 4.044 4.340 -0.071 0.000 0.208 47 L C 1.776 178.553 176.870 -0.156 0.000 1.085 47 L CA 2.764 57.535 54.840 -0.115 0.000 0.755 47 L CB 0.083 42.066 42.059 -0.126 0.000 0.904 47 L HN -0.616 7.461 8.230 -0.088 0.101 0.435 48 L N -4.700 116.377 121.223 -0.244 0.000 2.265 48 L HA -0.335 3.856 4.340 -0.249 0.000 0.215 48 L C 1.829 178.626 176.870 -0.123 0.000 1.117 48 L CA 2.235 56.932 54.840 -0.239 0.000 0.782 48 L CB -0.756 41.114 42.059 -0.314 0.000 0.914 48 L HN -0.597 7.327 8.230 -0.287 0.134 0.441 49 E N -3.298 116.845 120.200 -0.094 0.000 2.418 49 E HA -0.162 4.157 4.350 -0.051 0.000 0.197 49 E C 0.303 176.875 176.600 -0.046 0.000 1.026 49 E CA 1.457 57.821 56.400 -0.059 0.000 0.862 49 E CB 0.530 30.199 29.700 -0.052 0.000 0.799 49 E HN -0.296 7.963 8.360 -0.102 0.040 0.518 50 S N -0.919 114.750 115.700 -0.052 0.000 2.786 50 S HA 0.249 4.702 4.470 -0.029 0.000 0.302 50 S C -1.554 173.023 174.600 -0.039 0.000 1.080 50 S CA -0.493 57.684 58.200 -0.037 0.000 0.925 50 S CB 1.972 65.154 63.200 -0.030 0.000 1.325 50 S HN -0.285 7.810 8.310 -0.069 0.173 0.576 51 D N -0.539 119.845 120.400 -0.028 0.000 2.494 51 D HA 0.143 4.766 4.640 -0.030 0.000 0.259 51 D C -0.947 175.348 176.300 -0.008 0.000 1.109 51 D CA -0.486 53.500 54.000 -0.024 0.000 1.040 51 D CB 1.767 42.551 40.800 -0.027 0.000 1.175 51 D HN -0.045 8.312 8.370 -0.022 0.000 0.584 52 D N -2.711 117.698 120.400 0.015 0.000 2.795 52 D HA 0.308 4.971 4.640 0.038 0.000 0.335 52 D C -1.108 175.261 176.300 0.115 0.000 1.262 52 D CA -2.142 51.892 54.000 0.057 0.000 0.885 52 D CB -1.166 39.678 40.800 0.074 0.000 1.047 52 D HN 0.191 8.566 8.370 0.008 0.000 0.500 53 P HA -0.268 4.203 4.420 0.084 0.000 0.214 53 P C 0.788 178.213 177.300 0.209 0.000 1.162 53 P CA 2.394 65.561 63.100 0.113 0.000 0.879 53 P CB 0.283 32.021 31.700 0.063 0.000 0.786 54 D N -3.011 117.499 120.400 0.183 0.000 2.178 54 D HA -0.231 4.567 4.640 0.264 0.000 0.202 54 D C 1.797 178.310 176.300 0.355 0.000 0.974 54 D CA 2.984 57.137 54.000 0.254 0.000 0.841 54 D CB -0.733 40.195 40.800 0.214 0.000 0.953 54 D HN 0.422 8.870 8.370 0.131 0.000 0.478 55 L N -1.528 119.827 121.223 0.220 0.000 2.109 55 L HA -0.269 4.101 4.340 0.051 0.000 0.207 55 L C 2.109 179.143 176.870 0.274 0.000 1.086 55 L CA 2.117 57.050 54.840 0.155 0.000 0.760 55 L CB -0.283 41.796 42.059 0.034 0.000 0.910 55 L HN -0.520 7.786 8.230 0.160 0.020 0.437 56 F N 0.573 120.602 119.950 0.132 0.000 2.161 56 F HA -0.500 4.084 4.527 0.095 0.000 0.300 56 F C 0.933 176.832 175.800 0.166 0.000 1.089 56 F CA 3.558 61.631 58.000 0.121 0.000 1.282 56 F CB 0.095 39.148 39.000 0.090 0.000 1.010 56 F HN 0.428 8.842 8.300 0.377 0.113 0.485 57 A N -1.396 121.600 122.820 0.293 0.000 2.015 57 A HA -0.228 4.148 4.320 0.092 0.000 0.219 57 A C 1.682 179.354 177.584 0.146 0.000 1.163 57 A CA 3.101 55.252 52.037 0.190 0.000 0.646 57 A CB -1.440 17.706 19.000 0.243 0.000 0.806 57 A HN -0.390 7.898 8.150 0.406 0.105 0.448 58 W N -1.687 119.618 121.300 0.008 0.000 2.388 58 W HA -0.296 4.369 4.660 0.008 0.000 0.294 58 W C 1.953 178.431 176.519 -0.068 0.000 1.212 58 W CA 4.063 61.402 57.345 -0.010 0.000 1.271 58 W CB -0.120 29.345 29.460 0.009 0.000 1.126 58 W HN -0.795 7.568 8.180 0.544 0.143 0.535 59 V N -2.115 117.848 119.914 0.081 0.000 2.515 59 V HA -0.510 3.593 4.120 -0.030 0.000 0.250 59 V C 1.454 177.457 176.094 -0.152 0.000 1.058 59 V CA 3.180 65.428 62.300 -0.087 0.000 1.064 59 V CB -0.187 31.501 31.823 -0.224 0.000 0.675 59 V HN -0.593 7.553 8.190 0.100 0.103 0.461 60 M N -4.470 115.030 119.600 -0.168 0.000 2.541 60 M HA 0.077 4.502 4.480 -0.092 0.000 0.252 60 M C 0.361 176.645 176.300 -0.027 0.000 1.125 60 M CA -0.882 54.358 55.300 -0.100 0.000 1.091 60 M CB 0.127 32.669 32.600 -0.097 0.000 1.420 60 M HN -0.666 7.392 8.290 -0.174 0.127 0.486 61 G N -2.383 106.389 108.800 -0.047 0.000 2.303 61 G HA2 -0.297 3.571 3.960 -0.155 0.000 0.260 61 G HA3 -0.297 3.616 3.960 -0.079 0.000 0.260 61 G C -1.117 173.740 174.900 -0.072 0.000 1.106 61 G CA 0.162 45.207 45.100 -0.092 0.000 0.900 61 G HN -0.430 7.649 8.290 -0.046 0.184 0.495 62 H N -1.465 117.503 119.070 -0.170 0.000 3.681 62 H HA 0.079 4.533 4.556 -0.171 0.000 0.204 62 H C -1.558 173.698 175.328 -0.121 0.000 1.268 62 H CA -0.465 55.501 56.048 -0.137 0.000 1.259 62 H CB 0.763 30.494 29.762 -0.052 0.000 2.725 62 H HN 0.506 8.649 8.280 -0.045 0.111 0.526 63 G N -2.117 106.596 108.800 -0.144 0.000 3.013 63 G HA2 0.320 4.374 3.960 0.157 0.000 0.278 63 G HA3 0.320 4.504 3.960 0.147 -0.136 0.278 63 G C -2.096 172.780 174.900 -0.041 0.000 1.353 63 G CA -0.957 44.141 45.100 -0.004 0.000 1.043 63 G HN -0.308 7.720 8.290 -0.437 0.000 0.523 64 R N -2.187 118.538 120.500 0.376 0.000 2.515 64 R HA 0.245 4.805 4.340 0.366 0.000 0.291 64 R C -2.154 174.505 176.300 0.598 0.000 1.046 64 R CA -0.702 55.658 56.100 0.433 0.000 0.914 64 R CB 1.276 31.705 30.300 0.215 0.000 1.191 64 R HN -0.022 8.518 8.270 0.451 0.000 0.435 65 C N 4.339 124.038 119.300 0.666 0.000 2.571 65 C HA 0.184 4.735 4.460 0.152 0.000 0.343 65 C C -0.162 174.938 174.990 0.183 0.000 1.082 65 C CA -1.272 57.885 59.018 0.232 0.000 1.339 65 C CB 1.438 28.998 27.740 -0.299 0.000 1.893 65 C HN 0.479 9.212 8.230 0.837 0.000 0.445 66 E N 5.147 125.417 120.200 0.116 0.000 2.158 66 E HA -0.065 4.361 4.350 0.127 0.000 0.191 66 E C -0.364 176.266 176.600 0.050 0.000 0.982 66 E CA 1.476 57.933 56.400 0.094 0.000 0.823 66 E CB 0.234 29.980 29.700 0.076 0.000 0.766 66 E HN 0.447 8.865 8.360 0.098 0.000 0.468 67 N N -0.503 118.205 118.700 0.014 0.000 2.482 67 N HA 0.019 4.765 4.740 0.009 0.000 0.242 67 N C 0.146 175.632 175.510 -0.041 0.000 1.100 67 N CA -0.687 52.359 53.050 -0.005 0.000 0.946 67 N CB -0.942 37.541 38.487 -0.007 0.000 1.227 67 N HN -0.115 8.271 8.380 0.009 0.000 0.508 68 L N 2.469 123.680 121.223 -0.021 0.000 2.549 68 L HA -0.152 4.127 4.340 -0.102 0.000 0.229 68 L C 1.602 178.442 176.870 -0.049 0.000 1.158 68 L CA 1.335 56.149 54.840 -0.043 0.000 0.842 68 L CB -0.675 41.391 42.059 0.011 0.000 0.952 68 L HN 0.085 8.319 8.230 0.006 0.000 0.452 69 G N -0.600 108.183 108.800 -0.029 0.000 2.418 69 G HA2 -0.274 3.682 3.960 -0.008 0.000 0.217 69 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 69 G C 1.177 176.062 174.900 -0.025 0.000 1.158 69 G CA 1.841 46.931 45.100 -0.015 0.000 0.771 69 G HN 0.165 8.385 8.290 -0.019 0.058 0.545 70 L N 1.344 122.534 121.223 -0.055 0.000 2.044 70 L HA -0.318 4.022 4.340 -0.001 0.000 0.205 70 L C 1.935 178.709 176.870 -0.159 0.000 1.075 70 L CA 2.332 57.129 54.840 -0.072 0.000 0.747 70 L CB -0.134 41.867 42.059 -0.098 0.000 0.903 70 L HN -0.424 7.770 8.230 -0.060 0.000 0.435 71 A N -2.113 120.529 122.820 -0.297 0.000 2.019 71 A HA -0.348 3.572 4.320 -0.667 0.000 0.219 71 A C 1.673 179.128 177.584 -0.214 0.000 1.164 71 A CA 2.828 54.571 52.037 -0.491 0.000 0.644 71 A CB -1.092 17.467 19.000 -0.735 0.000 0.805 71 A HN -0.498 7.493 8.150 -0.265 0.000 0.449 72 A N -1.545 121.213 122.820 -0.104 0.000 1.865 72 A HA -0.305 4.006 4.320 -0.015 0.000 0.217 72 A C 1.797 179.373 177.584 -0.014 0.000 1.191 72 A CA 3.284 55.301 52.037 -0.034 0.000 0.623 72 A CB -0.628 18.362 19.000 -0.017 0.000 0.826 72 A HN 0.180 8.139 8.150 -0.104 0.128 0.444 73 M N -3.215 116.381 119.600 -0.007 0.000 2.319 73 M HA -0.209 4.276 4.480 0.008 0.000 0.265 73 M C 1.997 178.322 176.300 0.041 0.000 1.068 73 M CA 2.508 57.819 55.300 0.018 0.000 1.118 73 M CB -0.746 31.875 32.600 0.035 0.000 1.395 73 M HN -0.721 7.562 8.290 -0.012 0.000 0.435 74 V N 2.196 122.111 119.914 0.003 0.000 2.295 74 V HA -0.636 3.504 4.120 0.034 0.000 0.246 74 V C 1.633 177.747 176.094 0.034 0.000 1.049 74 V CA 4.925 67.225 62.300 0.000 0.000 1.024 74 V CB -0.778 30.985 31.823 -0.101 0.000 0.648 74 V HN -0.445 7.627 8.190 -0.042 0.093 0.447 75 D N -0.396 120.027 120.400 0.040 0.000 2.123 75 D HA -0.347 4.362 4.640 0.114 0.000 0.196 75 D C 2.235 178.581 176.300 0.077 0.000 0.992 75 D CA 4.075 58.124 54.000 0.082 0.000 0.833 75 D CB 0.028 40.878 40.800 0.084 0.000 0.954 75 D HN 0.245 8.505 8.370 -0.005 0.107 0.455 76 K N -1.603 118.842 120.400 0.076 0.000 2.148 76 K HA -0.239 4.142 4.320 0.101 0.000 0.204 76 K C 2.891 179.613 176.600 0.203 0.000 1.050 76 K CA 2.800 59.155 56.287 0.113 0.000 0.942 76 K CB -0.008 32.539 32.500 0.078 0.000 0.724 76 K HN -0.570 7.628 8.250 0.056 0.086 0.446 77 I N 0.001 120.656 120.570 0.142 0.000 2.202 77 I HA -0.463 3.682 4.170 -0.042 0.000 0.242 77 I C 1.658 177.719 176.117 -0.093 0.000 1.091 77 I CA 3.825 65.085 61.300 -0.066 0.000 1.368 77 I CB -0.095 37.780 38.000 -0.207 0.000 1.058 77 I HN -0.315 7.852 8.210 0.103 0.105 0.410 78 V N 0.328 120.232 119.914 -0.018 0.000 2.392 78 V HA -0.551 3.537 4.120 -0.053 0.000 0.249 78 V C 1.537 177.647 176.094 0.027 0.000 1.059 78 V CA 4.665 66.961 62.300 -0.007 0.000 1.051 78 V CB -0.896 30.947 31.823 0.034 0.000 0.658 78 V HN 0.281 8.372 8.190 0.014 0.108 0.455 79 A N -1.806 121.055 122.820 0.069 0.000 1.940 79 A HA -0.374 3.973 4.320 0.045 0.000 0.219 79 A C 1.735 179.375 177.584 0.094 0.000 1.176 79 A CA 3.241 55.323 52.037 0.075 0.000 0.631 79 A CB -0.800 18.253 19.000 0.089 0.000 0.814 79 A HN -0.006 8.183 8.150 0.080 0.009 0.446 80 H N -1.417 117.689 119.070 0.061 0.000 2.395 80 H HA -0.229 4.384 4.556 0.094 0.000 0.299 80 H C 2.063 177.401 175.328 0.016 0.000 1.070 80 H CA 3.585 59.688 56.048 0.091 0.000 1.356 80 H CB 0.394 30.327 29.762 0.286 0.000 1.401 80 H HN -0.552 7.779 8.280 0.252 0.100 0.524 81 N N -0.306 118.435 118.700 0.067 0.000 2.188 81 N HA -0.222 4.535 4.740 0.028 0.000 0.184 81 N C 1.962 177.462 175.510 -0.016 0.000 1.018 81 N CA 2.255 55.304 53.050 -0.002 0.000 0.858 81 N CB -0.285 38.160 38.487 -0.070 0.000 0.989 81 N HN -0.537 7.782 8.380 0.053 0.093 0.426 82 L N -2.425 118.788 121.223 -0.016 0.000 2.127 82 L HA -0.363 3.971 4.340 -0.010 0.000 0.211 82 L C 1.537 178.390 176.870 -0.028 0.000 1.089 82 L CA 3.347 58.177 54.840 -0.016 0.000 0.757 82 L CB -0.612 41.441 42.059 -0.010 0.000 0.899 82 L HN 0.439 8.650 8.230 -0.004 0.017 0.434 83 S N -2.717 112.948 115.700 -0.058 0.000 2.406 83 S HA -0.291 4.142 4.470 -0.062 0.000 0.228 83 S C 1.839 176.403 174.600 -0.060 0.000 1.020 83 S CA 2.930 61.084 58.200 -0.077 0.000 0.965 83 S CB -0.289 62.832 63.200 -0.132 0.000 0.798 83 S HN -0.424 7.820 8.310 -0.072 0.022 0.488 84 K N 3.029 123.406 120.400 -0.039 0.000 2.057 84 K HA -0.212 4.107 4.320 -0.002 0.000 0.206 84 K C 2.023 178.638 176.600 0.025 0.000 1.050 84 K CA 2.883 59.174 56.287 0.006 0.000 0.935 84 K CB -0.204 32.322 32.500 0.043 0.000 0.715 84 K HN -0.803 7.327 8.250 -0.047 0.092 0.439 85 V N -1.708 118.232 119.914 0.043 0.000 2.358 85 V HA -0.416 3.841 4.120 0.190 -0.023 0.246 85 V C 2.519 178.571 176.094 -0.070 0.000 1.047 85 V CA 4.368 66.723 62.300 0.093 0.000 1.035 85 V CB -0.095 31.820 31.823 0.153 0.000 0.658 85 V HN -0.164 7.959 8.190 0.027 0.083 0.452 86 R N -1.475 118.979 120.500 -0.078 0.000 2.189 86 R HA -0.215 4.031 4.340 -0.157 0.000 0.218 86 R C 1.403 177.600 176.300 -0.173 0.000 1.074 86 R CA 2.283 58.307 56.100 -0.127 0.000 0.991 86 R CB -0.595 29.663 30.300 -0.069 0.000 0.883 86 R HN -0.229 8.016 8.270 -0.041 0.000 0.457 87 L N -0.984 120.162 121.223 -0.128 0.000 1.995 87 L HA -0.155 4.133 4.340 -0.086 0.000 0.206 87 L C 0.518 177.312 176.870 -0.128 0.000 1.098 87 L CA 2.084 56.865 54.840 -0.098 0.000 0.762 87 L CB 0.564 42.594 42.059 -0.048 0.000 0.900 87 L HN -0.484 7.555 8.230 -0.092 0.136 0.441 88 E N -6.317 113.836 120.200 -0.079 0.000 2.693 88 E HA 0.094 4.448 4.350 0.006 0.000 0.214 88 E C -1.222 175.447 176.600 0.114 0.000 0.990 88 E CA -1.148 55.258 56.400 0.010 0.000 1.047 88 E CB 1.301 31.042 29.700 0.070 0.000 1.039 88 E HN -0.449 7.886 8.360 -0.042 0.000 0.475 89 H N -2.647 116.463 119.070 0.066 0.000 1.453 89 H HA -0.306 4.410 4.556 0.082 -0.110 0.090 89 H C -2.574 172.834 175.328 0.133 0.000 1.001 89 H CA 1.702 57.782 56.048 0.053 0.000 1.901 89 H CB -0.806 28.928 29.762 -0.046 0.000 2.257 89 H HN -0.378 7.617 8.280 -0.250 0.135 0.961 90 H N -1.697 117.526 119.070 0.254 0.000 2.977 90 H HA 0.269 4.962 4.556 0.228 0.000 0.350 90 H C -1.669 173.776 175.328 0.196 0.000 1.238 90 H CA -1.525 54.649 56.048 0.210 0.000 1.124 90 H CB 2.716 32.560 29.762 0.137 0.000 1.866 90 H HN 0.005 8.184 8.280 -0.170 0.000 0.550 91 H N -0.748 118.484 119.070 0.270 0.000 2.727 91 H HA 0.362 5.010 4.556 0.155 0.000 0.330 91 H C -1.234 174.303 175.328 0.348 0.000 0.986 91 H CA -0.015 56.165 56.048 0.220 0.000 1.251 91 H CB 1.223 31.065 29.762 0.133 0.000 1.493 91 H HN 0.238 8.806 8.280 0.480 0.000 0.515 92 H N 2.447 121.662 119.070 0.242 0.000 1.843 92 H HA -0.003 4.620 4.556 0.112 0.000 0.115 92 H C -1.119 174.288 175.328 0.132 0.000 1.271 92 H CA 0.683 56.825 56.048 0.155 0.000 0.577 92 H CB 1.591 31.433 29.762 0.133 0.000 0.359 92 H HN 0.505 8.943 8.280 0.264 0.000 0.207 93 H N -0.409 118.790 119.070 0.216 0.000 2.934 93 H HA 0.326 4.881 4.556 -0.001 0.000 0.340 93 H C -1.019 174.462 175.328 0.254 0.000 1.008 93 H CA 0.050 56.168 56.048 0.116 0.000 1.317 93 H CB 1.297 31.114 29.762 0.092 0.000 1.670 93 H HN 0.224 8.832 8.280 0.547 0.000 0.516 94 H N 0.000 119.093 119.070 0.039 0.000 2.539 94 H HA 0.000 4.459 4.556 -0.162 0.000 0.296 94 H CA 0.000 55.965 56.048 -0.138 0.000 1.023 94 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 94 H HN 0.000 8.231 8.280 -0.082 0.000 0.496