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 3mef_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGKMTGIVKW FNADKGFGFI TPDDGSKDVF VHFSAIQNDG YKSLDEGQKV DATA SEQUENCE SFTIESGAKG PAAGNVTSL 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 2 S HA 0.000 4.448 4.470 -0.036 0.000 0.000 2 S C 0.000 174.576 174.600 -0.040 0.000 0.000 2 S CA 0.000 58.178 58.200 -0.037 0.000 0.000 2 S CB 0.000 63.175 63.200 -0.042 0.000 0.000 3 G N 3.178 111.957 108.800 -0.036 0.000 3.530 3 G HA2 0.084 4.023 3.960 -0.034 0.000 0.269 3 G HA3 0.084 4.027 3.960 -0.027 0.000 0.269 3 G C -1.594 173.277 174.900 -0.047 0.000 1.314 3 G CA 0.230 45.309 45.100 -0.035 0.000 1.441 3 G HN 0.279 8.549 8.290 -0.032 0.000 0.595 4 K N 0.024 120.383 120.400 -0.068 0.000 2.400 4 K HA 0.246 4.511 4.320 -0.091 0.000 0.246 4 K C -1.283 175.228 176.600 -0.148 0.000 0.995 4 K CA -0.991 55.235 56.287 -0.102 0.000 0.840 4 K CB 3.564 36.004 32.500 -0.100 0.000 1.293 4 K HN -0.733 7.365 8.250 -0.066 0.112 0.445 5 M N -0.542 118.907 119.600 -0.252 0.000 2.386 5 M HA 0.487 4.828 4.480 -0.233 0.000 0.293 5 M C -1.838 174.109 176.300 -0.589 0.000 1.120 5 M CA -0.752 54.346 55.300 -0.336 0.000 0.909 5 M CB 3.451 35.880 32.600 -0.285 0.000 1.661 5 M HN 0.507 8.623 8.290 -0.290 0.000 0.452 6 T N -1.022 113.273 114.554 -0.432 0.000 2.918 6 T HA 0.296 4.337 4.350 -0.515 0.000 0.283 6 T C -0.434 174.015 174.700 -0.418 0.000 1.001 6 T CA -1.607 60.239 62.100 -0.424 0.000 1.041 6 T CB 1.293 70.030 68.868 -0.217 0.000 1.028 6 T HN 0.294 8.363 8.240 -0.286 0.000 0.511 7 G N -0.774 107.868 108.800 -0.263 0.000 2.500 7 G HA2 0.530 4.639 3.960 0.013 0.000 0.299 7 G HA3 0.530 4.643 3.960 0.255 0.000 0.299 7 G C -2.854 172.111 174.900 0.109 0.000 1.242 7 G CA 0.468 45.586 45.100 0.030 0.000 0.859 7 G HN 0.087 8.242 8.290 -0.226 0.000 0.481 8 I N -3.680 116.984 120.570 0.156 0.000 2.692 8 I HA 0.697 5.102 4.170 0.065 -0.196 0.293 8 I C -2.757 173.371 176.117 0.018 0.000 1.200 8 I CA -1.245 60.092 61.300 0.061 0.000 1.036 8 I CB 4.190 42.190 38.000 -0.002 0.000 1.258 8 I HN 0.388 8.605 8.210 0.198 0.111 0.421 9 V N 5.719 125.619 119.914 -0.024 0.000 2.583 9 V HA 0.064 4.135 4.120 -0.082 0.000 0.287 9 V C -1.436 174.553 176.094 -0.175 0.000 1.051 9 V CA -0.572 61.681 62.300 -0.077 0.000 1.010 9 V CB 2.254 34.041 31.823 -0.060 0.000 0.988 9 V HN 0.777 8.960 8.190 -0.013 0.000 0.478 10 K N 8.377 128.588 120.400 -0.316 0.000 2.157 10 K HA 0.179 4.090 4.320 -0.681 0.000 0.207 10 K C -0.086 176.068 176.600 -0.743 0.000 1.030 10 K CA 2.811 58.610 56.287 -0.815 0.000 0.965 10 K CB 1.791 33.561 32.500 -1.216 0.000 0.877 10 K HN -0.213 7.907 8.250 -0.216 0.000 0.460 11 W N -3.675 117.733 121.300 0.180 0.000 2.882 11 W HA 0.175 4.942 4.660 0.179 0.000 0.345 11 W C -2.084 174.627 176.519 0.321 0.000 1.125 11 W CA -1.285 56.176 57.345 0.192 0.000 1.167 11 W CB 2.420 31.940 29.460 0.101 0.000 1.431 11 W HN -0.570 7.489 8.180 -0.200 0.000 0.543 12 F N -0.628 119.502 119.950 0.300 0.000 2.651 12 F HA 0.203 4.894 4.527 0.273 0.000 0.327 12 F C -2.907 172.984 175.800 0.152 0.000 1.133 12 F CA -0.144 57.987 58.000 0.219 0.000 1.076 12 F CB 2.869 41.957 39.000 0.147 0.000 1.315 12 F HN 0.045 8.605 8.300 0.434 0.000 0.499 13 N N 4.864 123.347 118.700 -0.361 0.000 2.400 13 N HA 0.325 4.665 4.740 -0.667 0.000 0.288 13 N C -0.985 174.176 175.510 -0.581 0.000 1.024 13 N CA -0.688 52.058 53.050 -0.506 0.000 0.894 13 N CB 2.688 41.080 38.487 -0.158 0.000 1.173 13 N HN 0.708 9.002 8.380 0.046 0.114 0.487 14 A N 2.774 125.186 122.820 -0.680 0.000 2.252 14 A HA -0.013 3.989 4.320 -0.531 0.000 0.213 14 A C -0.116 177.223 177.584 -0.409 0.000 1.188 14 A CA 1.275 52.990 52.037 -0.537 0.000 0.863 14 A CB 0.050 18.785 19.000 -0.442 0.000 0.893 14 A HN 0.633 8.378 8.150 -0.674 0.000 0.495 15 D N -2.580 117.652 120.400 -0.279 0.000 2.149 15 D HA -0.263 4.273 4.640 -0.175 0.000 0.201 15 D C 0.765 177.002 176.300 -0.106 0.000 0.972 15 D CA 2.115 56.011 54.000 -0.174 0.000 0.835 15 D CB -0.725 39.997 40.800 -0.129 0.000 0.966 15 D HN 0.227 8.382 8.370 -0.295 0.038 0.476 16 K N -2.098 118.266 120.400 -0.060 0.000 2.202 16 K HA 0.080 4.436 4.320 0.060 0.000 0.201 16 K C 0.700 177.391 176.600 0.151 0.000 1.051 16 K CA 0.301 56.630 56.287 0.070 0.000 0.977 16 K CB 0.887 33.457 32.500 0.117 0.000 0.792 16 K HN -0.262 7.931 8.250 -0.094 0.000 0.469 17 G N 0.871 109.708 108.800 0.061 0.000 2.580 17 G HA2 -0.315 3.543 3.960 -0.170 0.000 0.204 17 G HA3 -0.315 3.828 3.960 0.305 0.000 0.204 17 G C -1.369 173.562 174.900 0.051 0.000 1.107 17 G CA -0.404 44.758 45.100 0.104 0.000 0.881 17 G HN -0.593 7.678 8.290 -0.032 0.000 0.497 18 F N -2.172 117.942 119.950 0.273 0.000 2.744 18 F HA 0.674 5.675 4.527 0.460 -0.198 0.311 18 F C -1.899 174.112 175.800 0.352 0.000 1.144 18 F CA -0.327 57.882 58.000 0.348 0.000 0.938 18 F CB 3.908 43.056 39.000 0.246 0.000 1.292 18 F HN -0.237 8.212 8.300 0.249 0.000 0.444 19 G N -1.971 107.242 108.800 0.688 0.000 2.663 19 G HA2 0.585 4.886 3.960 0.567 0.000 0.299 19 G HA3 0.585 4.907 3.960 0.604 0.000 0.299 19 G C -2.976 172.352 174.900 0.713 0.000 1.372 19 G CA -0.137 45.339 45.100 0.627 0.000 0.781 19 G HN 0.669 9.435 8.290 0.792 0.000 0.491 20 F N -0.925 119.191 119.950 0.276 0.000 2.539 20 F HA 0.795 5.604 4.527 0.155 -0.189 0.318 20 F C -1.335 174.482 175.800 0.028 0.000 1.135 20 F CA -1.140 56.968 58.000 0.180 0.000 0.915 20 F CB 4.210 43.374 39.000 0.273 0.000 1.176 20 F HN 0.578 9.121 8.300 0.609 0.122 0.440 21 I N 1.919 122.439 120.570 -0.084 0.000 2.793 21 I HA 0.205 4.312 4.170 -0.105 0.000 0.313 21 I C -1.256 174.783 176.117 -0.130 0.000 0.998 21 I CA -0.940 60.246 61.300 -0.190 0.000 1.140 21 I CB 2.216 39.914 38.000 -0.502 0.000 1.327 21 I HN 1.051 9.105 8.210 -0.260 0.000 0.491 22 T N 4.168 118.686 114.554 -0.060 0.000 3.009 22 T HA 0.693 5.050 4.350 0.012 0.000 0.346 22 T C -2.303 172.467 174.700 0.115 0.000 1.092 22 T CA -2.843 59.265 62.100 0.013 0.000 1.080 22 T CB 1.226 70.086 68.868 -0.013 0.000 1.037 22 T HN 0.738 8.841 8.240 -0.039 0.114 0.487 23 P HA 0.204 4.840 4.420 0.360 0.000 0.281 23 P C -0.341 177.025 177.300 0.109 0.000 1.252 23 P CA -0.740 62.529 63.100 0.282 0.000 0.778 23 P CB 1.185 33.111 31.700 0.376 0.000 0.895 24 D N 4.009 124.443 120.400 0.056 0.000 2.137 24 D HA -0.447 4.207 4.640 0.023 0.000 0.193 24 D C 1.547 177.859 176.300 0.019 0.000 0.993 24 D CA 3.022 57.034 54.000 0.020 0.000 0.846 24 D CB -0.455 40.340 40.800 -0.009 0.000 0.990 24 D HN -0.048 8.348 8.370 0.042 0.000 0.448 25 D N 0.001 120.405 120.400 0.006 0.000 2.182 25 D HA -0.173 4.470 4.640 0.004 0.000 0.201 25 D C 1.521 177.836 176.300 0.023 0.000 0.986 25 D CA 2.245 56.249 54.000 0.006 0.000 0.847 25 D CB -0.350 40.445 40.800 -0.009 0.000 0.942 25 D HN 0.251 8.614 8.370 -0.011 0.000 0.467 26 G N -1.659 107.168 108.800 0.045 0.000 3.506 26 G HA2 0.041 4.025 3.960 0.040 0.000 0.268 26 G HA3 0.041 4.046 3.960 0.076 0.000 0.268 26 G C -0.706 174.227 174.900 0.054 0.000 0.959 26 G CA -1.110 44.023 45.100 0.055 0.000 1.823 26 G HN -0.062 8.173 8.290 0.056 0.088 0.615 27 S N 1.824 117.549 115.700 0.042 0.000 2.413 27 S HA -0.381 4.115 4.470 0.043 0.000 0.237 27 S C 0.528 175.159 174.600 0.053 0.000 1.044 27 S CA 2.239 60.465 58.200 0.043 0.000 1.024 27 S CB 0.178 63.400 63.200 0.037 0.000 0.829 27 S HN -0.572 7.711 8.310 0.034 0.048 0.475 28 K N -1.587 118.842 120.400 0.049 0.000 2.213 28 K HA -0.078 4.282 4.320 0.068 0.000 0.243 28 K C -1.852 174.781 176.600 0.056 0.000 1.085 28 K CA 0.644 56.964 56.287 0.055 0.000 0.818 28 K CB 0.696 33.221 32.500 0.040 0.000 1.106 28 K HN -0.137 8.112 8.250 0.042 0.026 0.520 29 D N -3.434 117.003 120.400 0.062 0.000 2.787 29 D HA 0.484 5.258 4.640 0.010 -0.129 0.246 29 D C -0.598 175.623 176.300 -0.133 0.000 1.150 29 D CA -1.255 52.774 54.000 0.048 0.000 0.864 29 D CB 1.640 42.604 40.800 0.275 0.000 1.481 29 D HN -0.158 8.256 8.370 0.074 0.000 0.509 30 V N -3.761 115.957 119.914 -0.328 0.000 2.919 30 V HA 0.469 4.331 4.120 -0.431 0.000 0.316 30 V C -1.256 174.361 176.094 -0.795 0.000 1.077 30 V CA -2.761 59.235 62.300 -0.506 0.000 0.977 30 V CB 3.142 34.705 31.823 -0.433 0.000 1.039 30 V HN -0.205 7.813 8.190 -0.287 0.000 0.441 31 F N 1.176 120.643 119.950 -0.805 0.000 2.378 31 F HA 1.024 5.247 4.527 -0.826 -0.191 0.325 31 F C -1.576 174.070 175.800 -0.257 0.000 1.097 31 F CA -2.518 55.103 58.000 -0.632 0.000 1.079 31 F CB 2.120 40.911 39.000 -0.349 0.000 1.240 31 F HN -0.009 7.985 8.300 -0.509 0.000 0.519 32 V N 0.497 120.496 119.914 0.141 0.000 3.159 32 V HA 0.377 4.287 4.120 -0.502 -0.092 0.308 32 V C -2.929 173.334 176.094 0.282 0.000 1.190 32 V CA -2.741 59.511 62.300 -0.080 0.000 1.037 32 V CB 3.996 35.711 31.823 -0.180 0.000 1.060 32 V HN 0.759 9.127 8.190 0.479 0.109 0.437 33 H N 1.150 120.316 119.070 0.161 0.000 2.907 33 H HA 0.282 4.891 4.556 0.088 0.000 0.361 33 H C -1.141 174.265 175.328 0.129 0.000 1.194 33 H CA -2.774 53.307 56.048 0.055 0.000 1.152 33 H CB 2.986 32.619 29.762 -0.215 0.000 1.867 33 H HN -0.083 7.902 8.280 -0.491 0.000 0.561 34 F N -3.003 117.045 119.950 0.163 0.000 2.974 34 F HA 0.307 4.907 4.527 0.121 0.000 0.292 34 F C -0.852 174.971 175.800 0.038 0.000 1.209 34 F CA -2.017 56.053 58.000 0.116 0.000 1.366 34 F CB -0.933 38.138 39.000 0.118 0.000 1.033 34 F HN 0.142 8.877 8.300 0.725 0.000 0.516 35 S N 0.989 116.531 115.700 -0.265 0.000 2.754 35 S HA 0.095 4.252 4.470 -0.521 0.000 0.247 35 S C -0.670 173.835 174.600 -0.157 0.000 1.031 35 S CA -0.290 57.616 58.200 -0.489 0.000 1.014 35 S CB -0.172 62.524 63.200 -0.840 0.000 0.918 35 S HN -0.525 7.856 8.310 0.272 0.092 0.519 36 A N -0.852 122.008 122.820 0.067 0.000 2.861 36 A HA 0.073 4.413 4.320 0.033 0.000 0.195 36 A C -2.376 175.251 177.584 0.072 0.000 1.370 36 A CA -0.073 52.019 52.037 0.093 0.000 1.377 36 A CB 0.068 19.194 19.000 0.210 0.000 1.144 36 A HN -0.080 8.076 8.150 0.116 0.063 0.628 37 I N -1.880 118.726 120.570 0.060 0.000 3.468 37 I HA 0.532 4.861 4.170 0.035 -0.138 0.299 37 I C -0.629 175.504 176.117 0.028 0.000 1.141 37 I CA -1.176 60.150 61.300 0.043 0.000 0.950 37 I CB 1.986 40.017 38.000 0.051 0.000 1.522 37 I HN -0.302 7.940 8.210 0.054 0.000 0.699 38 Q N 0.657 120.468 119.800 0.018 0.000 3.244 38 Q HA 0.341 4.692 4.340 0.018 0.000 0.249 38 Q C -1.800 174.208 176.000 0.013 0.000 0.951 38 Q CA -0.024 55.787 55.803 0.015 0.000 0.740 38 Q CB 1.089 29.832 28.738 0.009 0.000 1.334 38 Q HN 0.098 8.373 8.270 0.009 0.000 0.448 39 N N -0.939 117.776 118.700 0.024 0.000 2.595 39 N HA 0.076 4.831 4.740 0.024 0.000 0.291 39 N C -0.809 174.732 175.510 0.051 0.000 1.706 39 N CA -0.440 52.629 53.050 0.031 0.000 0.867 39 N CB 0.994 39.496 38.487 0.026 0.000 1.414 39 N HN -0.135 8.265 8.380 0.032 0.000 0.492 40 D N -1.651 118.775 120.400 0.043 0.000 4.541 40 D HA -0.353 4.308 4.640 0.036 0.000 0.209 40 D C 0.203 176.543 176.300 0.067 0.000 0.584 40 D CA 2.123 56.152 54.000 0.047 0.000 1.297 40 D CB -1.015 39.814 40.800 0.049 0.000 0.807 40 D HN 0.183 8.572 8.370 0.031 0.000 0.433 41 G N -2.117 106.742 108.800 0.098 0.000 3.137 41 G HA2 0.102 4.131 3.960 0.115 0.000 0.196 41 G HA3 0.102 4.140 3.960 0.129 0.000 0.196 41 G C -2.052 172.972 174.900 0.207 0.000 1.135 41 G CA -0.228 44.951 45.100 0.133 0.000 0.803 41 G HN -0.188 8.164 8.290 0.103 0.000 0.619 42 Y N -0.355 119.979 120.300 0.057 0.000 2.995 42 Y HA -0.233 4.355 4.550 0.063 0.000 0.201 42 Y C -0.978 174.967 175.900 0.075 0.000 1.337 42 Y CA -0.337 57.799 58.100 0.060 0.000 0.814 42 Y CB -0.848 37.638 38.460 0.044 0.000 1.271 42 Y HN -0.225 8.227 8.280 0.288 0.000 0.390 43 K N 2.300 122.714 120.400 0.024 0.000 2.466 43 K HA -0.150 4.383 4.320 0.077 -0.166 0.278 43 K C -0.094 176.475 176.600 -0.052 0.000 1.048 43 K CA 0.526 56.837 56.287 0.040 0.000 1.088 43 K CB -0.611 31.979 32.500 0.150 0.000 0.884 43 K HN 0.147 8.439 8.250 0.070 0.000 0.478 44 S N 3.120 118.810 115.700 -0.017 0.000 2.570 44 S HA 0.058 4.616 4.470 0.146 0.000 0.286 44 S C -2.035 172.505 174.600 -0.099 0.000 1.143 44 S CA 0.534 58.735 58.200 0.001 0.000 0.921 44 S CB 1.423 64.600 63.200 -0.039 0.000 1.108 44 S HN 0.152 8.569 8.310 -0.019 -0.119 0.456 45 L N 3.705 124.814 121.223 -0.189 0.000 2.376 45 L HA 0.276 4.501 4.340 -0.191 0.000 0.258 45 L C -1.726 175.110 176.870 -0.057 0.000 1.013 45 L CA -0.799 53.852 54.840 -0.315 0.000 0.822 45 L CB 3.592 45.157 42.059 -0.823 0.000 1.388 45 L HN -0.060 8.209 8.230 0.064 0.000 0.413 46 D N 0.655 121.032 120.400 -0.039 0.000 2.332 46 D HA 0.254 4.947 4.640 0.089 0.000 0.252 46 D C -1.187 175.143 176.300 0.051 0.000 1.050 46 D CA -0.823 53.200 54.000 0.038 0.000 0.970 46 D CB 1.995 42.806 40.800 0.018 0.000 1.141 46 D HN 0.174 8.674 8.370 -0.085 -0.181 0.485 47 E N -0.930 119.319 120.200 0.081 0.000 2.167 47 E HA -0.116 4.270 4.350 0.059 0.000 0.284 47 E C 0.461 177.045 176.600 -0.027 0.000 1.016 47 E CA -0.218 56.217 56.400 0.059 0.000 0.817 47 E CB 0.035 29.817 29.700 0.138 0.000 1.080 47 E HN 0.098 8.512 8.360 0.090 0.000 0.397 48 G N 5.160 113.896 108.800 -0.108 0.000 2.248 48 G HA2 -0.515 3.411 3.960 -0.172 0.000 0.252 48 G HA3 -0.515 3.383 3.960 -0.103 0.000 0.252 48 G C -1.684 173.179 174.900 -0.062 0.000 1.085 48 G CA -0.001 45.029 45.100 -0.118 0.000 0.845 48 G HN 0.482 8.689 8.290 -0.138 0.000 0.494 49 Q N -0.874 118.895 119.800 -0.052 0.000 2.266 49 Q HA 0.175 4.499 4.340 -0.026 0.000 0.261 49 Q C -1.204 174.781 176.000 -0.024 0.000 0.985 49 Q CA -1.732 54.051 55.803 -0.033 0.000 0.873 49 Q CB 2.877 31.595 28.738 -0.033 0.000 1.306 49 Q HN -0.663 7.568 8.270 -0.064 0.000 0.447 50 K N 5.124 125.514 120.400 -0.017 0.000 2.349 50 K HA 0.008 4.442 4.320 0.001 -0.113 0.289 50 K C -1.089 175.510 176.600 -0.002 0.000 1.064 50 K CA 0.678 56.960 56.287 -0.009 0.000 0.947 50 K CB 0.281 32.769 32.500 -0.019 0.000 1.007 50 K HN 0.423 8.662 8.250 -0.019 0.000 0.478 51 V N 1.259 121.194 119.914 0.035 0.000 3.078 51 V HA 0.887 5.092 4.120 0.009 -0.079 0.311 51 V C -2.027 174.092 176.094 0.042 0.000 1.138 51 V CA -2.966 59.367 62.300 0.055 0.000 1.007 51 V CB 4.136 36.010 31.823 0.084 0.000 1.045 51 V HN 0.439 8.549 8.190 0.068 0.121 0.432 52 S N -0.002 115.681 115.700 -0.028 0.000 2.739 52 S HA 0.797 4.905 4.470 -0.724 -0.072 0.306 52 S C -0.910 173.636 174.600 -0.090 0.000 1.115 52 S CA -1.414 56.598 58.200 -0.314 0.000 0.985 52 S CB 2.653 65.705 63.200 -0.246 0.000 1.133 52 S HN 0.621 8.937 8.310 0.010 0.000 0.541 53 F N -7.252 112.655 119.950 -0.072 0.000 3.559 53 F HA 0.782 5.525 4.527 -0.081 -0.264 0.329 53 F C -1.461 174.292 175.800 -0.078 0.000 1.128 53 F CA -0.658 57.291 58.000 -0.085 0.000 0.859 53 F CB 1.439 40.370 39.000 -0.115 0.000 1.590 53 F HN 0.681 8.494 8.300 -0.810 0.000 0.504 54 T N 0.344 115.017 114.554 0.199 0.000 3.769 54 T HA 0.069 4.440 4.350 0.035 0.000 0.317 54 T C -1.078 173.666 174.700 0.073 0.000 0.931 54 T CA -1.601 60.545 62.100 0.076 0.000 1.005 54 T CB 0.141 69.019 68.868 0.016 0.000 1.202 54 T HN 0.218 8.616 8.240 0.264 0.000 0.501 55 I N -0.254 120.391 120.570 0.126 0.000 3.642 55 I HA -0.438 3.744 4.170 -0.142 -0.097 0.126 55 I C -0.299 175.775 176.117 -0.072 0.000 1.001 55 I CA 1.052 62.334 61.300 -0.029 0.000 2.743 55 I CB -2.680 35.319 38.000 -0.001 0.000 1.244 55 I HN 0.065 8.483 8.210 0.347 0.000 0.343 56 E N 6.768 126.892 120.200 -0.126 0.000 2.345 56 E HA 0.041 4.367 4.350 -0.040 0.000 0.259 56 E C -1.079 175.470 176.600 -0.086 0.000 1.117 56 E CA -0.344 56.005 56.400 -0.084 0.000 0.913 56 E CB 2.136 31.794 29.700 -0.069 0.000 1.057 56 E HN 0.651 8.751 8.360 -0.194 0.144 0.432 57 S N -0.976 114.717 115.700 -0.011 0.000 2.482 57 S HA 0.325 4.977 4.470 0.022 -0.169 0.303 57 S C -0.405 174.246 174.600 0.085 0.000 1.091 57 S CA -0.841 57.377 58.200 0.030 0.000 1.057 57 S CB 0.698 63.916 63.200 0.029 0.000 1.031 57 S HN 0.031 8.343 8.310 0.004 0.000 0.485 58 G N 5.463 114.352 108.800 0.147 0.000 2.593 58 G HA2 0.007 4.042 3.960 0.124 0.000 0.189 58 G HA3 0.007 4.105 3.960 0.230 0.000 0.189 58 G C -1.307 173.699 174.900 0.178 0.000 1.560 58 G CA 1.235 46.440 45.100 0.175 0.000 0.648 58 G HN 0.446 8.837 8.290 0.168 0.000 1.097 59 A N 0.654 123.613 122.820 0.232 0.000 2.182 59 A HA 0.136 4.528 4.320 0.119 0.000 0.222 59 A C 0.595 178.255 177.584 0.127 0.000 1.904 59 A CA 1.006 53.143 52.037 0.166 0.000 0.808 59 A CB 0.510 19.608 19.000 0.163 0.000 1.404 59 A HN 0.107 8.445 8.150 0.315 0.000 0.587 60 K N -0.411 120.085 120.400 0.159 0.000 2.467 60 K HA 0.281 4.647 4.320 0.078 0.000 0.231 60 K C 0.948 177.603 176.600 0.091 0.000 1.065 60 K CA 0.244 56.596 56.287 0.108 0.000 1.004 60 K CB 0.099 32.660 32.500 0.102 0.000 1.309 60 K HN 0.209 8.612 8.250 0.255 0.000 0.462 61 G N -1.972 106.882 108.800 0.090 0.000 2.482 61 G HA2 0.179 4.160 3.960 0.036 0.000 0.184 61 G HA3 0.179 4.155 3.960 0.027 0.000 0.184 61 G C -2.669 172.228 174.900 -0.006 0.000 1.331 61 G CA 0.098 45.221 45.100 0.039 0.000 0.668 61 G HN -0.148 8.216 8.290 0.123 0.000 0.631 62 P HA 0.094 4.398 4.420 -0.193 0.000 0.275 62 P C -1.886 175.119 177.300 -0.492 0.000 1.228 62 P CA -0.263 62.712 63.100 -0.207 0.000 0.786 62 P CB 0.836 32.418 31.700 -0.195 0.000 0.927 63 A N -0.788 121.571 122.820 -0.768 0.000 2.171 63 A HA 0.008 2.827 4.320 -2.834 -0.199 0.303 63 A C -1.179 175.888 177.584 -0.862 0.000 1.009 63 A CA -0.219 50.947 52.037 -1.452 0.000 1.015 63 A CB 0.827 19.366 19.000 -0.770 0.000 1.372 63 A HN -0.406 7.428 8.150 -0.527 0.000 0.355 64 A N 3.354 125.652 122.820 -0.871 0.000 5.649 64 A HA -0.330 3.677 4.320 -0.523 0.000 0.334 64 A C -0.800 176.588 177.584 -0.327 0.000 1.768 64 A CA 1.775 53.461 52.037 -0.586 0.000 0.782 64 A CB -0.205 18.330 19.000 -0.775 0.000 1.376 64 A HN 1.184 8.609 8.150 -1.019 0.113 0.413 65 G N -2.620 106.074 108.800 -0.178 0.000 2.403 65 G HA2 -0.215 3.913 3.960 -0.031 0.000 0.393 65 G HA3 -0.215 3.783 3.960 -0.033 -0.057 0.393 65 G C -1.656 173.261 174.900 0.029 0.000 1.106 65 G CA -0.758 44.315 45.100 -0.044 0.000 1.305 65 G HN 0.226 8.400 8.290 -0.193 0.000 0.628 66 N N -1.751 116.964 118.700 0.024 0.000 2.681 66 N HA -0.512 4.327 4.740 0.027 -0.083 0.259 66 N C -0.677 174.867 175.510 0.056 0.000 1.066 66 N CA 1.268 54.337 53.050 0.032 0.000 0.717 66 N CB -1.343 37.156 38.487 0.020 0.000 0.885 66 N HN 0.269 8.662 8.380 0.021 0.000 0.547 67 V N 0.042 119.986 119.914 0.049 0.000 2.370 67 V HA 0.392 4.864 4.120 0.156 -0.258 0.257 67 V C -0.510 175.608 176.094 0.039 0.000 1.064 67 V CA 0.082 62.422 62.300 0.068 0.000 0.975 67 V CB -0.829 30.998 31.823 0.008 0.000 1.067 67 V HN -0.392 7.815 8.190 0.028 0.000 0.485 68 T N 6.592 121.171 114.554 0.040 0.000 2.887 68 T HA 0.419 4.771 4.350 0.004 0.000 0.288 68 T C -1.056 173.646 174.700 0.003 0.000 1.021 68 T CA -3.033 59.072 62.100 0.010 0.000 1.000 68 T CB 2.489 71.356 68.868 -0.002 0.000 1.034 68 T HN -0.054 8.224 8.240 0.064 0.000 0.467 69 S N 6.419 122.113 115.700 -0.010 0.000 2.562 69 S HA 0.265 4.728 4.470 -0.012 0.000 0.275 69 S C -0.297 174.293 174.600 -0.018 0.000 1.281 69 S CA -0.446 57.744 58.200 -0.016 0.000 1.045 69 S CB 0.853 64.040 63.200 -0.022 0.000 0.962 69 S HN 0.230 8.534 8.310 -0.011 0.000 0.503 70 L N 0.000 121.210 121.223 -0.022 0.000 2.949 70 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 70 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 70 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 70 L HN 0.000 8.218 8.230 -0.019 0.000 0.502