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 2fhm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQYRIIVDG RVQGVGFRYF VQMEADKRKL AGWVKNRDDG RVEILAEGPE DATA SEQUENCE NALQSFVEAV KNGSPFSKVT DISVTESRSL EGHHRFSIVY S 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 4.444 4.480 -0.061 0.000 0.227 1 M C 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 L N -2.562 118.599 121.223 -0.103 0.000 2.277 2 L HA 0.722 5.135 4.340 -0.092 -0.128 0.254 2 L C -2.085 174.677 176.870 -0.180 0.000 1.044 2 L CA -1.174 53.598 54.840 -0.113 0.000 0.842 2 L CB 4.976 46.982 42.059 -0.089 0.000 1.422 2 L HN 0.377 8.537 8.230 -0.117 0.000 0.422 3 Q N -2.299 117.386 119.800 -0.191 0.000 2.416 3 Q HA 0.705 4.938 4.340 -0.438 -0.156 0.281 3 Q C -2.034 173.833 176.000 -0.221 0.000 1.067 3 Q CA -1.552 54.072 55.803 -0.298 0.000 0.809 3 Q CB 4.749 33.336 28.738 -0.253 0.000 1.418 3 Q HN 0.527 8.718 8.270 -0.132 0.000 0.411 4 Y N -0.409 119.771 120.300 -0.200 0.000 2.587 4 Y HA 0.998 5.627 4.550 -0.120 -0.151 0.337 4 Y C -2.150 173.634 175.900 -0.193 0.000 1.065 4 Y CA -3.862 54.139 58.100 -0.165 0.000 1.126 4 Y CB 3.338 41.711 38.460 -0.145 0.000 1.279 4 Y HN 0.808 8.627 8.280 -0.767 0.000 0.489 5 R N -0.277 120.331 120.500 0.180 0.000 2.686 5 R HA 0.790 5.395 4.340 0.161 -0.169 0.286 5 R C -1.984 174.346 176.300 0.050 0.000 0.969 5 R CA -1.788 54.383 56.100 0.118 0.000 0.898 5 R CB 4.395 34.718 30.300 0.037 0.000 1.183 5 R HN 0.582 8.851 8.270 0.156 0.095 0.456 6 I N 4.164 124.725 120.570 -0.014 0.000 2.647 6 I HA 0.796 5.100 4.170 -0.062 -0.171 0.295 6 I C -1.758 174.363 176.117 0.006 0.000 1.078 6 I CA -1.436 59.818 61.300 -0.077 0.000 1.048 6 I CB 4.655 42.510 38.000 -0.243 0.000 1.239 6 I HN 0.830 9.056 8.210 0.028 0.000 0.421 7 I N 3.354 123.935 120.570 0.018 0.000 2.582 7 I HA 0.917 5.303 4.170 0.067 -0.176 0.292 7 I C -1.519 174.623 176.117 0.041 0.000 1.066 7 I CA -2.952 58.375 61.300 0.045 0.000 1.053 7 I CB 1.803 39.830 38.000 0.045 0.000 1.241 7 I HN 0.822 9.032 8.210 0.001 0.000 0.421 8 V N -1.741 118.210 119.914 0.062 0.000 2.925 8 V HA 0.863 5.167 4.120 0.031 -0.166 0.311 8 V C -2.180 173.936 176.094 0.038 0.000 1.104 8 V CA -2.569 59.764 62.300 0.055 0.000 0.954 8 V CB 3.940 35.825 31.823 0.102 0.000 1.022 8 V HN 0.862 9.101 8.190 0.081 0.000 0.427 9 D N 1.191 121.593 120.400 0.002 0.000 2.581 9 D HA 0.435 5.066 4.640 -0.015 0.000 0.232 9 D C -1.028 175.238 176.300 -0.058 0.000 1.143 9 D CA -1.989 51.999 54.000 -0.020 0.000 0.881 9 D CB 4.196 44.990 40.800 -0.009 0.000 1.500 9 D HN 0.429 8.797 8.370 -0.004 0.000 0.458 10 G N 0.494 109.248 108.800 -0.077 0.000 2.302 10 G HA2 -0.148 3.763 3.960 -0.081 0.000 0.264 10 G HA3 -0.148 3.860 3.960 -0.138 -0.130 0.264 10 G C -1.316 173.506 174.900 -0.130 0.000 1.335 10 G CA 0.058 45.093 45.100 -0.108 0.000 0.982 10 G HN -0.027 8.226 8.290 -0.061 0.000 0.473 11 R N 3.084 123.485 120.500 -0.166 0.000 4.154 11 R HA 0.079 4.348 4.340 -0.117 0.000 0.186 11 R C -0.197 175.901 176.300 -0.337 0.000 1.750 11 R CA -0.790 55.205 56.100 -0.175 0.000 1.431 11 R CB -1.127 29.096 30.300 -0.127 0.000 1.383 11 R HN -0.083 8.078 8.270 -0.181 0.000 0.788 12 V N -1.485 118.229 119.914 -0.334 0.000 3.337 12 V HA -0.069 3.271 4.120 -1.300 0.000 0.343 12 V C -1.249 174.725 176.094 -0.201 0.000 1.302 12 V CA -0.674 61.293 62.300 -0.554 0.000 1.268 12 V CB -0.591 31.085 31.823 -0.245 0.000 1.185 12 V HN -0.299 7.717 8.190 -0.195 0.056 0.447 13 Q N -2.013 117.726 119.800 -0.102 0.000 2.832 13 Q HA 0.155 4.635 4.340 0.233 0.000 0.331 13 Q C -0.913 175.156 176.000 0.116 0.000 0.833 13 Q CA -0.197 55.665 55.803 0.099 0.000 0.794 13 Q CB 3.842 32.643 28.738 0.105 0.000 1.387 13 Q HN -0.744 7.318 8.270 -0.171 0.105 0.508 14 G N -1.332 107.576 108.800 0.180 0.000 4.018 14 G HA2 -0.122 3.896 3.960 0.098 0.000 0.195 14 G HA3 -0.122 4.004 3.960 0.277 0.000 0.195 14 G C -1.426 173.564 174.900 0.150 0.000 1.019 14 G CA 0.992 46.200 45.100 0.179 0.000 0.871 14 G HN 0.280 8.674 8.290 0.173 0.000 0.339 15 V N -0.182 119.876 119.914 0.241 0.000 3.071 15 V HA 0.168 4.349 4.120 0.102 0.000 0.244 15 V C -1.304 174.914 176.094 0.206 0.000 1.644 15 V CA 1.147 63.545 62.300 0.164 0.000 1.090 15 V CB 2.296 34.172 31.823 0.088 0.000 0.981 15 V HN -0.182 8.234 8.190 0.376 0.000 0.422 16 G N -0.559 108.429 108.800 0.312 0.000 5.153 16 G HA2 0.008 4.127 3.960 0.264 0.000 0.213 16 G HA3 0.008 4.137 3.960 0.282 0.000 0.213 16 G C -1.187 173.932 174.900 0.365 0.000 1.576 16 G CA 0.820 46.104 45.100 0.307 0.000 0.640 16 G HN -0.737 7.807 8.290 0.424 0.000 0.237 17 F N 4.417 124.463 119.950 0.161 0.000 2.171 17 F HA -0.337 4.239 4.527 0.082 0.000 0.300 17 F C -0.105 175.813 175.800 0.197 0.000 1.090 17 F CA 2.347 60.418 58.000 0.118 0.000 1.293 17 F CB 0.789 39.803 39.000 0.024 0.000 1.013 17 F HN -0.200 8.517 8.300 0.420 -0.164 0.486 18 R N -1.377 119.254 120.500 0.218 0.000 2.096 18 R HA -0.473 3.868 4.340 0.001 0.000 0.235 18 R C 1.691 178.026 176.300 0.058 0.000 1.127 18 R CA 3.885 60.048 56.100 0.105 0.000 0.968 18 R CB -0.948 29.458 30.300 0.177 0.000 0.861 18 R HN 0.104 8.939 8.270 0.320 -0.373 0.440 19 Y N 1.056 121.372 120.300 0.027 0.000 2.163 19 Y HA -0.384 4.128 4.550 -0.062 0.000 0.288 19 Y C 1.333 177.159 175.900 -0.123 0.000 1.136 19 Y CA 2.858 60.944 58.100 -0.024 0.000 1.147 19 Y CB 0.065 38.562 38.460 0.061 0.000 0.987 19 Y HN -0.556 7.796 8.280 0.321 0.121 0.509 20 F N 0.245 120.120 119.950 -0.124 0.000 2.065 20 F HA -0.501 3.909 4.527 -0.196 0.000 0.298 20 F C 1.021 176.554 175.800 -0.446 0.000 1.112 20 F CA 3.424 61.260 58.000 -0.274 0.000 1.212 20 F CB 0.011 38.849 39.000 -0.270 0.000 0.975 20 F HN 0.113 8.528 8.300 0.291 0.059 0.476 21 V N -3.502 115.900 119.914 -0.852 0.000 2.407 21 V HA -0.516 2.743 4.120 -1.434 0.000 0.248 21 V C 1.666 177.457 176.094 -0.505 0.000 1.055 21 V CA 3.982 65.747 62.300 -0.893 0.000 1.049 21 V CB -1.129 30.343 31.823 -0.585 0.000 0.662 21 V HN 0.240 8.092 8.190 -0.562 0.000 0.455 22 Q N -1.951 117.541 119.800 -0.514 0.000 2.297 22 Q HA -0.208 3.901 4.340 -0.385 0.000 0.204 22 Q C 2.826 178.243 176.000 -0.972 0.000 0.962 22 Q CA 2.095 57.480 55.803 -0.696 0.000 0.879 22 Q CB -0.649 27.566 28.738 -0.872 0.000 0.947 22 Q HN -0.684 7.221 8.270 -0.485 0.074 0.462 23 M N 0.554 119.618 119.600 -0.895 0.000 2.086 23 M HA -0.458 3.644 4.480 -0.630 0.000 0.261 23 M C 1.884 177.922 176.300 -0.437 0.000 1.067 23 M CA 4.978 59.895 55.300 -0.638 0.000 1.116 23 M CB -0.396 31.930 32.600 -0.457 0.000 1.348 23 M HN 0.218 7.850 8.290 -0.866 0.139 0.407 24 E N -1.520 118.356 120.200 -0.540 0.000 2.150 24 E HA -0.295 3.883 4.350 -0.288 0.000 0.193 24 E C 2.380 178.941 176.600 -0.065 0.000 0.985 24 E CA 2.644 58.816 56.400 -0.381 0.000 0.814 24 E CB -0.649 28.623 29.700 -0.712 0.000 0.752 24 E HN -0.154 7.658 8.360 -0.803 0.066 0.466 25 A N 0.072 122.905 122.820 0.021 0.000 1.858 25 A HA -0.356 4.048 4.320 0.140 0.000 0.216 25 A C 1.749 179.332 177.584 -0.001 0.000 1.190 25 A CA 3.459 55.529 52.037 0.055 0.000 0.617 25 A CB -0.685 18.295 19.000 -0.033 0.000 0.827 25 A HN 0.337 8.233 8.150 -0.105 0.191 0.443 26 D N -0.686 119.693 120.400 -0.035 0.000 2.117 26 D HA -0.286 4.434 4.640 0.133 0.000 0.197 26 D C 2.808 179.121 176.300 0.021 0.000 0.987 26 D CA 3.009 57.048 54.000 0.066 0.000 0.829 26 D CB 0.132 41.016 40.800 0.139 0.000 0.961 26 D HN -0.213 8.045 8.370 -0.187 0.000 0.460 27 K N -0.173 120.210 120.400 -0.028 0.000 2.211 27 K HA -0.233 4.084 4.320 -0.005 0.000 0.204 27 K C 1.196 177.795 176.600 -0.002 0.000 1.047 27 K CA 2.317 58.592 56.287 -0.020 0.000 0.935 27 K CB 0.165 32.633 32.500 -0.054 0.000 0.728 27 K HN -0.027 8.173 8.250 -0.084 0.000 0.452 28 R N -3.402 117.103 120.500 0.007 0.000 2.613 28 R HA 0.069 4.414 4.340 0.008 0.000 0.361 28 R C -1.537 174.762 176.300 -0.002 0.000 1.072 28 R CA -0.906 55.201 56.100 0.011 0.000 1.089 28 R CB 0.760 31.080 30.300 0.033 0.000 1.343 28 R HN -0.782 7.354 8.270 0.009 0.140 0.571 29 K N -3.063 117.339 120.400 0.003 0.000 3.078 29 K HA -0.403 3.931 4.320 0.023 0.000 0.261 29 K C -0.361 176.212 176.600 -0.045 0.000 0.947 29 K CA 0.759 57.044 56.287 -0.003 0.000 0.702 29 K CB -3.072 29.427 32.500 -0.003 0.000 1.318 29 K HN -0.092 7.969 8.250 0.015 0.197 0.473 30 L N -2.742 118.440 121.223 -0.068 0.000 2.472 30 L HA -0.121 4.201 4.340 -0.190 -0.096 0.260 30 L C -0.494 176.313 176.870 -0.105 0.000 1.209 30 L CA 0.126 54.872 54.840 -0.157 0.000 0.817 30 L CB 0.735 42.634 42.059 -0.266 0.000 1.106 30 L HN -0.266 7.821 8.230 -0.036 0.122 0.479 31 A N -2.361 120.360 122.820 -0.165 0.000 2.459 31 A HA 0.423 4.868 4.320 0.080 -0.078 0.296 31 A C -2.087 175.363 177.584 -0.224 0.000 1.039 31 A CA -0.605 51.409 52.037 -0.039 0.000 0.698 31 A CB 3.184 22.194 19.000 0.016 0.000 1.261 31 A HN -0.293 7.691 8.150 -0.277 0.000 0.405 32 G N 1.556 110.208 108.800 -0.246 0.000 2.335 32 G HA2 0.545 3.777 3.960 -1.214 0.000 0.291 32 G HA3 0.545 4.289 3.960 -0.579 -0.132 0.291 32 G C -3.228 171.557 174.900 -0.192 0.000 1.261 32 G CA 0.926 45.643 45.100 -0.638 0.000 0.871 32 G HN -0.134 8.209 8.290 0.088 0.000 0.491 33 W N -3.618 117.581 121.300 -0.169 0.000 2.975 33 W HA 0.940 5.861 4.660 0.088 -0.208 0.342 33 W C -2.756 173.790 176.519 0.045 0.000 1.168 33 W CA -2.628 54.720 57.345 0.006 0.000 1.141 33 W CB 3.056 32.530 29.460 0.023 0.000 1.445 33 W HN 0.815 8.653 8.180 -0.570 0.000 0.560 34 V N -0.139 120.038 119.914 0.439 0.000 2.876 34 V HA 0.897 5.385 4.120 0.332 -0.168 0.312 34 V C -2.315 173.959 176.094 0.301 0.000 1.085 34 V CA -2.879 59.617 62.300 0.327 0.000 0.945 34 V CB 4.153 36.096 31.823 0.199 0.000 1.017 34 V HN 0.425 8.867 8.190 0.420 0.000 0.428 35 K N 5.813 126.365 120.400 0.253 0.000 2.536 35 K HA 0.426 4.832 4.320 0.143 0.000 0.269 35 K C -2.767 173.922 176.600 0.149 0.000 0.965 35 K CA -1.569 54.824 56.287 0.178 0.000 0.860 35 K CB 3.986 36.594 32.500 0.180 0.000 1.423 35 K HN 0.820 9.221 8.250 0.252 0.000 0.438 36 N N 4.200 122.963 118.700 0.106 0.000 2.407 36 N HA 0.373 5.305 4.740 0.105 -0.128 0.277 36 N C -0.697 174.853 175.510 0.067 0.000 0.995 36 N CA -0.492 52.612 53.050 0.089 0.000 0.903 36 N CB 2.434 40.964 38.487 0.072 0.000 1.218 36 N HN 0.141 8.572 8.380 0.086 0.000 0.487 37 R N 5.200 125.741 120.500 0.068 0.000 2.582 37 R HA 0.005 4.378 4.340 0.054 0.000 0.271 37 R C 0.887 177.210 176.300 0.039 0.000 1.078 37 R CA 0.150 56.283 56.100 0.055 0.000 1.127 37 R CB 1.057 31.392 30.300 0.060 0.000 1.038 37 R HN 0.435 8.750 8.270 0.076 0.000 0.500 38 D N 1.366 121.784 120.400 0.031 0.000 2.218 38 D HA -0.275 4.376 4.640 0.019 0.000 0.204 38 D C 0.481 176.794 176.300 0.021 0.000 0.976 38 D CA 2.805 56.819 54.000 0.022 0.000 0.853 38 D CB -0.113 40.699 40.800 0.020 0.000 0.939 38 D HN 0.433 8.823 8.370 0.033 0.000 0.481 39 D N -3.153 117.262 120.400 0.025 0.000 2.371 39 D HA -0.166 4.485 4.640 0.018 0.000 0.221 39 D C 0.726 177.039 176.300 0.021 0.000 0.986 39 D CA 0.091 54.104 54.000 0.022 0.000 0.899 39 D CB -0.562 40.253 40.800 0.025 0.000 0.902 39 D HN -0.435 7.928 8.370 0.030 0.025 0.530 40 G N 0.263 109.078 108.800 0.024 0.000 2.238 40 G HA2 -0.406 3.567 3.960 0.020 0.000 0.217 40 G HA3 -0.406 3.563 3.960 0.014 0.000 0.217 40 G C -0.186 174.731 174.900 0.029 0.000 0.996 40 G CA -0.372 44.741 45.100 0.021 0.000 0.632 40 G HN -0.150 7.968 8.290 0.029 0.189 0.503 41 R N 0.106 120.628 120.500 0.037 0.000 2.774 41 R HA 0.092 4.540 4.340 0.038 -0.084 0.269 41 R C -0.346 175.999 176.300 0.074 0.000 1.068 41 R CA -0.015 56.114 56.100 0.048 0.000 1.180 41 R CB 0.727 31.056 30.300 0.049 0.000 1.077 41 R HN -0.345 8.208 8.270 0.036 -0.261 0.513 42 V N -1.158 118.816 119.914 0.100 0.000 2.617 42 V HA 0.361 4.695 4.120 0.135 -0.132 0.298 42 V C -1.398 174.778 176.094 0.136 0.000 1.048 42 V CA -0.557 61.829 62.300 0.142 0.000 0.964 42 V CB 2.402 34.354 31.823 0.215 0.000 1.004 42 V HN 0.413 8.658 8.190 0.091 0.000 0.466 43 E N 4.960 125.252 120.200 0.154 0.000 2.314 43 E HA 0.901 5.505 4.350 0.120 -0.182 0.272 43 E C -1.814 174.899 176.600 0.188 0.000 0.884 43 E CA -2.098 54.395 56.400 0.154 0.000 0.753 43 E CB 4.307 34.107 29.700 0.167 0.000 1.213 43 E HN 0.601 9.064 8.360 0.170 0.000 0.432 44 I N 1.647 122.302 120.570 0.141 0.000 2.722 44 I HA 0.760 5.196 4.170 0.166 -0.166 0.295 44 I C -2.399 173.747 176.117 0.049 0.000 1.161 44 I CA -1.445 59.928 61.300 0.122 0.000 1.032 44 I CB 4.133 42.208 38.000 0.125 0.000 1.244 44 I HN 0.876 9.146 8.210 0.099 0.000 0.421 45 L N 4.644 125.760 121.223 -0.179 0.000 2.493 45 L HA 0.729 5.201 4.340 -0.058 -0.167 0.265 45 L C -2.843 173.600 176.870 -0.712 0.000 0.954 45 L CA -0.835 53.745 54.840 -0.435 0.000 0.844 45 L CB 4.144 45.691 42.059 -0.855 0.000 1.302 45 L HN 0.599 8.675 8.230 -0.256 0.000 0.405 46 A N 3.709 126.001 122.820 -0.880 0.000 2.604 46 A HA 0.628 4.560 4.320 -0.799 -0.092 0.295 46 A C -2.722 174.326 177.584 -0.893 0.000 1.067 46 A CA -0.601 50.873 52.037 -0.939 0.000 0.683 46 A CB 3.923 22.327 19.000 -0.993 0.000 1.281 46 A HN 0.271 7.861 8.150 -0.933 0.000 0.407 47 E N -0.114 119.723 120.200 -0.604 0.000 2.283 47 E HA 0.725 4.944 4.350 -0.442 -0.134 0.267 47 E C -0.132 176.224 176.600 -0.406 0.000 1.045 47 E CA -2.269 53.866 56.400 -0.441 0.000 0.884 47 E CB 2.116 31.641 29.700 -0.292 0.000 1.106 47 E HN 0.309 8.349 8.360 -0.533 0.000 0.408 48 G N -2.810 105.806 108.800 -0.306 0.000 2.313 48 G HA2 0.129 3.974 3.960 -0.191 0.000 0.296 48 G HA3 0.129 3.942 3.960 -0.246 0.000 0.296 48 G C -3.443 171.363 174.900 -0.156 0.000 1.356 48 G CA 0.035 45.000 45.100 -0.225 0.000 0.833 48 G HN 0.323 8.448 8.290 -0.274 0.000 0.552 49 P HA 0.381 4.758 4.420 -0.070 0.000 0.276 49 P C 0.029 177.297 177.300 -0.054 0.000 1.244 49 P CA -1.337 61.721 63.100 -0.070 0.000 0.801 49 P CB 1.813 33.483 31.700 -0.050 0.000 1.006 50 E N 2.611 122.790 120.200 -0.035 0.000 2.058 50 E HA -0.506 3.835 4.350 -0.015 0.000 0.194 50 E C 1.694 178.298 176.600 0.006 0.000 0.997 50 E CA 4.653 61.045 56.400 -0.014 0.000 0.801 50 E CB -0.032 29.662 29.700 -0.010 0.000 0.746 50 E HN 0.515 8.853 8.360 -0.036 0.000 0.450 51 N N -2.132 116.570 118.700 0.003 0.000 2.166 51 N HA -0.299 4.454 4.740 0.021 0.000 0.186 51 N C 1.764 177.291 175.510 0.028 0.000 1.019 51 N CA 3.219 56.278 53.050 0.015 0.000 0.856 51 N CB -0.339 38.153 38.487 0.007 0.000 0.993 51 N HN 0.171 8.548 8.380 -0.006 0.000 0.426 52 A N 0.727 123.556 122.820 0.016 0.000 1.873 52 A HA -0.225 4.119 4.320 0.041 0.000 0.215 52 A C 2.354 179.987 177.584 0.082 0.000 1.186 52 A CA 2.897 54.951 52.037 0.029 0.000 0.616 52 A CB -0.701 18.291 19.000 -0.014 0.000 0.823 52 A HN -0.641 7.406 8.150 -0.005 0.101 0.442 53 L N -2.183 119.074 121.223 0.058 0.000 2.046 53 L HA -0.514 3.951 4.340 0.208 0.000 0.208 53 L C 2.574 179.589 176.870 0.241 0.000 1.077 53 L CA 3.441 58.378 54.840 0.160 0.000 0.747 53 L CB -0.440 41.662 42.059 0.073 0.000 0.896 53 L HN 0.084 8.317 8.230 0.004 0.000 0.432 54 Q N -1.843 118.039 119.800 0.137 0.000 2.123 54 Q HA -0.291 4.116 4.340 0.112 0.000 0.199 54 Q C 2.687 178.746 176.000 0.098 0.000 0.966 54 Q CA 2.548 58.414 55.803 0.105 0.000 0.845 54 Q CB -0.572 28.201 28.738 0.059 0.000 0.907 54 Q HN 0.414 8.739 8.270 0.091 0.000 0.439 55 S N 1.578 117.335 115.700 0.095 0.000 2.382 55 S HA -0.291 4.203 4.470 0.040 0.000 0.228 55 S C 1.947 176.597 174.600 0.084 0.000 1.027 55 S CA 3.916 62.158 58.200 0.070 0.000 0.991 55 S CB -0.337 62.896 63.200 0.055 0.000 0.823 55 S HN 0.026 8.391 8.310 0.091 0.000 0.469 56 F N 3.983 123.923 119.950 -0.017 0.000 2.102 56 F HA -0.375 4.099 4.527 -0.088 0.000 0.298 56 F C 0.976 176.723 175.800 -0.088 0.000 1.105 56 F CA 3.478 61.448 58.000 -0.051 0.000 1.239 56 F CB 0.034 39.047 39.000 0.022 0.000 0.991 56 F HN -0.101 8.379 8.300 0.299 0.000 0.474 57 V N -0.554 119.470 119.914 0.184 0.000 2.324 57 V HA -0.693 3.413 4.120 -0.023 0.000 0.250 57 V C 1.986 178.047 176.094 -0.055 0.000 1.060 57 V CA 4.833 67.145 62.300 0.019 0.000 1.042 57 V CB -0.339 31.500 31.823 0.028 0.000 0.650 57 V HN 0.157 8.455 8.190 0.287 0.064 0.450 58 E N -1.302 118.881 120.200 -0.028 0.000 2.077 58 E HA -0.377 3.959 4.350 -0.023 0.000 0.193 58 E C 2.285 178.850 176.600 -0.058 0.000 0.989 58 E CA 3.113 59.494 56.400 -0.032 0.000 0.800 58 E CB -0.687 29.006 29.700 -0.010 0.000 0.746 58 E HN -0.121 8.245 8.360 0.010 0.000 0.452 59 A N 0.190 122.939 122.820 -0.119 0.000 1.933 59 A HA -0.239 4.070 4.320 -0.019 0.000 0.218 59 A C 1.857 179.389 177.584 -0.086 0.000 1.175 59 A CA 3.026 54.987 52.037 -0.126 0.000 0.628 59 A CB -0.545 18.285 19.000 -0.284 0.000 0.814 59 A HN -0.059 7.933 8.150 -0.131 0.079 0.444 60 V N -1.716 118.050 119.914 -0.247 0.000 2.283 60 V HA -0.459 3.725 4.120 0.107 0.000 0.243 60 V C 2.437 178.572 176.094 0.068 0.000 1.039 60 V CA 3.642 65.904 62.300 -0.063 0.000 1.016 60 V CB -0.968 30.744 31.823 -0.184 0.000 0.650 60 V HN -0.056 7.894 8.190 -0.399 0.000 0.449 61 K N -0.167 120.230 120.400 -0.005 0.000 2.103 61 K HA -0.418 3.908 4.320 0.010 0.000 0.207 61 K C 2.327 178.927 176.600 -0.000 0.000 1.048 61 K CA 3.374 59.662 56.287 0.001 0.000 0.930 61 K CB -0.166 32.325 32.500 -0.015 0.000 0.716 61 K HN 0.222 8.439 8.250 -0.055 0.000 0.444 62 N N -3.275 115.424 118.700 -0.000 0.000 2.289 62 N HA -0.208 4.522 4.740 -0.016 0.000 0.184 62 N C 0.701 176.197 175.510 -0.023 0.000 1.016 62 N CA 1.429 54.474 53.050 -0.009 0.000 0.872 62 N CB 0.507 38.991 38.487 -0.004 0.000 0.973 62 N HN -0.137 8.135 8.380 -0.003 0.105 0.433 63 G N -1.315 107.484 108.800 -0.002 0.000 2.338 63 G HA2 -0.318 3.642 3.960 0.000 0.000 0.296 63 G HA3 -0.318 3.576 3.960 -0.110 0.000 0.296 63 G C 0.068 174.886 174.900 -0.137 0.000 1.040 63 G CA 0.919 45.980 45.100 -0.064 0.000 1.004 63 G HN -0.230 7.938 8.290 0.054 0.154 0.509 64 S N 1.150 116.771 115.700 -0.130 0.000 2.387 64 S HA -0.231 4.177 4.470 -0.104 0.000 0.230 64 S C -0.690 173.720 174.600 -0.316 0.000 1.035 64 S CA 2.270 60.369 58.200 -0.169 0.000 1.014 64 S CB -0.747 62.416 63.200 -0.062 0.000 0.836 64 S HN -0.087 8.200 8.310 -0.039 0.000 0.466 65 P HA 0.022 4.116 4.420 -0.544 0.000 0.288 65 P C -1.225 175.800 177.300 -0.458 0.000 1.291 65 P CA -0.299 62.382 63.100 -0.698 0.000 0.766 65 P CB 0.529 31.539 31.700 -1.150 0.000 1.242 66 F N -5.327 114.538 119.950 -0.141 0.000 2.171 66 F HA -0.174 4.293 4.527 -0.101 0.000 0.300 66 F C 0.084 175.796 175.800 -0.146 0.000 1.090 66 F CA 0.810 58.743 58.000 -0.111 0.000 1.293 66 F CB -0.685 38.271 39.000 -0.073 0.000 1.013 66 F HN -0.276 7.351 8.300 -1.121 0.000 0.486 67 S N 2.160 117.568 115.700 -0.486 0.000 2.549 67 S HA 0.002 4.385 4.470 -0.256 -0.067 0.279 67 S C -0.660 173.598 174.600 -0.570 0.000 1.321 67 S CA 1.208 59.128 58.200 -0.467 0.000 1.054 67 S CB 0.505 63.343 63.200 -0.603 0.000 0.899 67 S HN -0.448 7.075 8.310 -1.311 0.000 0.497 68 K N 1.008 121.109 120.400 -0.499 0.000 2.532 68 K HA 0.297 4.378 4.320 -0.399 0.000 0.265 68 K C -2.476 173.917 176.600 -0.344 0.000 0.948 68 K CA -2.250 53.811 56.287 -0.377 0.000 0.842 68 K CB 2.867 35.243 32.500 -0.207 0.000 1.392 68 K HN 0.306 8.176 8.250 -0.461 0.103 0.436 69 V N 1.544 121.318 119.914 -0.233 0.000 2.834 69 V HA 0.001 4.133 4.120 -0.175 -0.117 0.301 69 V C 0.291 176.326 176.094 -0.098 0.000 1.066 69 V CA 0.289 62.502 62.300 -0.144 0.000 1.052 69 V CB 1.054 32.845 31.823 -0.053 0.000 1.021 69 V HN 0.655 8.741 8.190 -0.173 0.000 0.480 70 T N -0.179 114.330 114.554 -0.074 0.000 2.986 70 T HA 0.266 4.586 4.350 -0.049 0.000 0.264 70 T C -0.279 174.401 174.700 -0.034 0.000 0.964 70 T CA -0.708 61.361 62.100 -0.052 0.000 0.895 70 T CB 1.532 70.368 68.868 -0.052 0.000 1.163 70 T HN 0.824 8.908 8.240 -0.075 0.111 0.517 71 D N 0.298 120.681 120.400 -0.029 0.000 2.837 71 D HA 0.163 4.795 4.640 -0.015 0.000 0.220 71 D C -2.623 173.673 176.300 -0.008 0.000 1.236 71 D CA 0.280 54.271 54.000 -0.016 0.000 0.838 71 D CB 3.612 44.405 40.800 -0.012 0.000 1.647 71 D HN -0.437 7.912 8.370 -0.035 0.000 0.486 72 I N 1.955 122.522 120.570 -0.004 0.000 2.802 72 I HA 0.782 5.125 4.170 0.007 -0.169 0.298 72 I C -2.370 173.746 176.117 -0.001 0.000 1.176 72 I CA -1.799 59.501 61.300 0.000 0.000 1.025 72 I CB 3.848 41.846 38.000 -0.004 0.000 1.243 72 I HN 0.105 8.312 8.210 -0.006 0.000 0.424 73 S N 6.260 121.960 115.700 0.001 0.000 2.541 73 S HA 0.385 4.855 4.470 -0.000 0.000 0.280 73 S C -2.379 172.217 174.600 -0.007 0.000 1.112 73 S CA -0.791 57.409 58.200 0.001 0.000 0.925 73 S CB 3.330 66.535 63.200 0.008 0.000 1.067 73 S HN 0.657 8.969 8.310 0.002 0.000 0.479 74 V N 3.512 123.422 119.914 -0.006 0.000 2.841 74 V HA 0.826 5.103 4.120 -0.022 -0.170 0.310 74 V C -0.249 175.850 176.094 0.010 0.000 1.090 74 V CA -1.140 61.154 62.300 -0.010 0.000 0.930 74 V CB 4.141 35.951 31.823 -0.021 0.000 1.014 74 V HN 0.424 8.613 8.190 -0.001 0.000 0.425 75 T N 8.160 122.727 114.554 0.023 0.000 2.906 75 T HA 0.454 4.816 4.350 0.020 0.000 0.295 75 T C -2.048 172.677 174.700 0.042 0.000 1.061 75 T CA -1.244 60.871 62.100 0.026 0.000 1.000 75 T CB 2.159 71.041 68.868 0.022 0.000 1.103 75 T HN 0.682 8.939 8.240 0.029 0.000 0.486 76 E N 2.902 123.117 120.200 0.026 0.000 2.367 76 E HA 0.822 5.342 4.350 0.028 -0.153 0.273 76 E C -0.940 175.654 176.600 -0.008 0.000 0.903 76 E CA -1.948 54.463 56.400 0.019 0.000 0.764 76 E CB 3.271 32.987 29.700 0.026 0.000 1.252 76 E HN 0.092 8.461 8.360 0.016 0.000 0.446 77 S N -0.738 114.943 115.700 -0.032 0.000 2.656 77 S HA 0.277 4.730 4.470 -0.029 0.000 0.273 77 S C -0.906 173.660 174.600 -0.057 0.000 1.168 77 S CA -0.896 57.278 58.200 -0.042 0.000 0.817 77 S CB 2.542 65.711 63.200 -0.051 0.000 1.146 77 S HN 0.573 8.857 8.310 -0.045 0.000 0.475 78 R N 0.124 120.592 120.500 -0.052 0.000 2.397 78 R HA 0.202 4.632 4.340 -0.066 -0.130 0.241 78 R C 0.385 176.647 176.300 -0.064 0.000 0.914 78 R CA -0.658 55.408 56.100 -0.056 0.000 1.071 78 R CB 0.508 30.785 30.300 -0.039 0.000 1.116 78 R HN 0.424 8.670 8.270 -0.041 0.000 0.524 79 S N 1.399 117.058 115.700 -0.068 0.000 3.829 79 S HA -0.121 4.321 4.470 -0.047 0.000 0.250 79 S C -0.403 174.143 174.600 -0.089 0.000 1.263 79 S CA 0.202 58.364 58.200 -0.064 0.000 0.955 79 S CB -1.034 62.134 63.200 -0.054 0.000 1.611 79 S HN -0.106 8.108 8.310 -0.065 0.057 0.483 80 L N 5.630 126.803 121.223 -0.084 0.000 2.499 80 L HA -0.254 4.006 4.340 -0.133 0.000 0.281 80 L C 0.585 177.419 176.870 -0.059 0.000 1.234 80 L CA 1.864 56.648 54.840 -0.093 0.000 0.839 80 L CB 0.445 42.456 42.059 -0.079 0.000 1.104 80 L HN -0.139 8.009 8.230 -0.070 0.040 0.500 81 E N 1.858 122.027 120.200 -0.051 0.000 2.421 81 E HA 0.102 4.464 4.350 0.020 0.000 0.209 81 E C 0.555 177.190 176.600 0.057 0.000 0.871 81 E CA -0.083 56.325 56.400 0.013 0.000 1.064 81 E CB 1.065 30.781 29.700 0.028 0.000 1.075 81 E HN 0.485 9.134 8.360 -0.083 -0.339 0.513 82 G N 0.954 109.771 108.800 0.029 0.000 2.137 82 G HA2 -0.445 3.538 3.960 0.037 0.000 0.237 82 G HA3 -0.445 3.590 3.960 0.124 0.000 0.237 82 G C -0.976 173.996 174.900 0.120 0.000 1.002 82 G CA 0.217 45.364 45.100 0.079 0.000 0.702 82 G HN 0.174 8.781 8.290 -0.027 -0.333 0.515 83 H N 1.607 120.631 119.070 -0.077 0.000 2.764 83 H HA -0.063 4.533 4.556 0.067 0.000 0.341 83 H C -0.766 174.437 175.328 -0.207 0.000 1.072 83 H CA 1.494 57.512 56.048 -0.051 0.000 1.444 83 H CB 0.841 30.554 29.762 -0.081 0.000 1.458 83 H HN -0.247 8.410 8.280 0.054 -0.344 0.572 84 H N 2.989 122.011 119.070 -0.080 0.000 3.052 84 H HA 0.148 4.694 4.556 -0.016 0.000 0.257 84 H C -0.905 174.385 175.328 -0.063 0.000 1.193 84 H CA 0.090 56.104 56.048 -0.056 0.000 1.072 84 H CB 0.735 30.450 29.762 -0.078 0.000 1.685 84 H HN 0.274 8.478 8.280 -0.127 0.000 0.630 85 R N -2.947 117.580 120.500 0.044 0.000 2.795 85 R HA 0.252 4.546 4.340 -0.076 0.000 0.268 85 R C -2.623 173.776 176.300 0.166 0.000 1.041 85 R CA -1.435 54.651 56.100 -0.023 0.000 0.927 85 R CB 2.242 32.452 30.300 -0.150 0.000 1.235 85 R HN -0.644 7.695 8.270 0.116 0.000 0.463 86 F N -2.061 117.962 119.950 0.123 0.000 2.399 86 F HA 1.174 5.985 4.527 0.148 -0.195 0.328 86 F C -0.880 175.028 175.800 0.181 0.000 1.084 86 F CA -2.602 55.474 58.000 0.127 0.000 1.053 86 F CB 1.977 40.993 39.000 0.027 0.000 1.209 86 F HN 0.118 8.071 8.300 -0.578 0.000 0.502 87 S N -0.675 115.324 115.700 0.498 0.000 2.564 87 S HA 0.324 4.983 4.470 0.315 0.000 0.274 87 S C -2.119 172.715 174.600 0.389 0.000 1.124 87 S CA -0.846 57.592 58.200 0.397 0.000 0.869 87 S CB 2.784 66.221 63.200 0.395 0.000 1.105 87 S HN 0.494 9.092 8.310 0.480 0.000 0.472 88 I N 1.958 122.715 120.570 0.311 0.000 2.497 88 I HA 0.181 4.657 4.170 0.275 -0.141 0.284 88 I C -0.691 175.557 176.117 0.218 0.000 1.060 88 I CA -1.120 60.347 61.300 0.279 0.000 1.071 88 I CB 1.673 39.861 38.000 0.314 0.000 1.216 88 I HN 0.190 8.561 8.210 0.268 0.000 0.442 89 V N 6.682 126.696 119.914 0.167 0.000 2.655 89 V HA -0.084 4.094 4.120 0.097 0.000 0.300 89 V C 0.160 176.363 176.094 0.182 0.000 1.044 89 V CA 0.108 62.477 62.300 0.115 0.000 1.095 89 V CB 0.722 32.561 31.823 0.027 0.000 0.952 89 V HN 0.652 8.951 8.190 0.180 0.000 0.485 90 Y N 6.731 127.057 120.300 0.044 0.000 2.706 90 Y HA -0.042 4.550 4.550 0.070 0.000 0.362 90 Y C -0.563 175.364 175.900 0.045 0.000 1.107 90 Y CA -0.991 57.139 58.100 0.051 0.000 1.477 90 Y CB -1.196 37.287 38.460 0.039 0.000 1.326 90 Y HN 0.346 8.782 8.280 0.260 0.000 0.499 91 S N 0.000 115.700 115.700 -0.001 0.000 2.498 91 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 91 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 91 S CB 0.000 63.211 63.200 0.018 0.000 0.593 91 S HN 0.000 8.223 8.310 0.058 0.122 0.517