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 1tn9_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKRRDNRGRI LKTGESQRKD GRYLYKYIDS FGEPQFVYSW KLVATDRVPA DATA SEQUENCE GKRDAISLRE KIAELQKDI 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 3 E HA 0.000 4.352 4.350 0.004 0.000 0.000 3 E C 0.000 176.603 176.600 0.005 0.000 0.000 3 E CA 0.000 56.403 56.400 0.005 0.000 0.000 3 E CB 0.000 29.703 29.700 0.005 0.000 0.000 4 K N 0.164 120.568 120.400 0.007 0.000 2.546 4 K HA 0.200 4.524 4.320 0.006 0.000 0.264 4 K C -1.223 175.384 176.600 0.011 0.000 0.937 4 K CA -0.002 56.289 56.287 0.008 0.000 0.833 4 K CB 1.451 33.956 32.500 0.007 0.000 1.378 4 K HN -0.393 7.862 8.250 0.008 0.000 0.432 5 R N 2.936 123.443 120.500 0.013 0.000 2.248 5 R HA 0.071 4.423 4.340 0.020 0.000 0.328 5 R C -0.551 175.766 176.300 0.028 0.000 1.067 5 R CA -0.287 55.825 56.100 0.020 0.000 0.924 5 R CB -0.104 30.208 30.300 0.020 0.000 1.013 5 R HN 0.495 8.771 8.270 0.010 0.000 0.454 6 R N 3.238 123.759 120.500 0.035 0.000 2.720 6 R HA 0.430 4.915 4.340 0.042 -0.121 0.272 6 R C -0.307 176.036 176.300 0.073 0.000 0.991 6 R CA -1.373 54.754 56.100 0.045 0.000 1.010 6 R CB 3.278 33.600 30.300 0.036 0.000 1.141 6 R HN 0.326 8.615 8.270 0.031 0.000 0.494 7 D N 0.666 121.126 120.400 0.100 0.000 2.425 7 D HA -0.014 4.849 4.640 0.202 -0.102 0.274 7 D C 0.049 176.409 176.300 0.100 0.000 1.242 7 D CA -1.007 53.093 54.000 0.166 0.000 1.060 7 D CB 0.713 41.666 40.800 0.255 0.000 1.112 7 D HN 0.250 8.670 8.370 0.085 0.000 0.561 8 N N -1.853 116.899 118.700 0.086 0.000 2.501 8 N HA -0.103 4.658 4.740 0.035 0.000 0.195 8 N C -0.839 174.704 175.510 0.054 0.000 1.213 8 N CA 1.348 54.425 53.050 0.044 0.000 0.864 8 N CB -0.316 38.178 38.487 0.012 0.000 0.999 8 N HN 0.305 8.695 8.380 0.112 0.057 0.454 9 R N -2.223 118.319 120.500 0.070 0.000 2.834 9 R HA 0.354 4.722 4.340 0.047 0.000 0.120 9 R C -0.324 176.006 176.300 0.049 0.000 1.716 9 R CA 0.647 56.782 56.100 0.058 0.000 1.406 9 R CB 1.773 32.114 30.300 0.068 0.000 1.249 9 R HN -0.442 8.141 8.270 0.088 -0.261 0.451 10 G N -3.694 105.137 108.800 0.052 0.000 4.250 10 G HA2 0.307 4.289 3.960 0.036 0.000 0.242 10 G HA3 0.307 4.286 3.960 0.032 0.000 0.242 10 G C -0.749 174.173 174.900 0.037 0.000 1.075 10 G CA -0.152 44.971 45.100 0.039 0.000 0.846 10 G HN -0.133 8.188 8.290 0.061 0.005 0.445 11 R N 0.500 121.029 120.500 0.049 0.000 2.490 11 R HA 0.118 4.472 4.340 0.023 0.000 0.278 11 R C -0.942 175.377 176.300 0.031 0.000 1.069 11 R CA -0.602 55.519 56.100 0.036 0.000 1.080 11 R CB 1.304 31.629 30.300 0.042 0.000 1.030 11 R HN -0.261 8.453 8.270 0.066 -0.404 0.491 12 I N 2.395 122.972 120.570 0.011 0.000 2.325 12 I HA 0.062 4.349 4.170 0.017 -0.107 0.291 12 I C -0.074 176.037 176.117 -0.010 0.000 1.019 12 I CA -1.082 60.221 61.300 0.006 0.000 1.302 12 I CB -0.425 37.575 38.000 -0.001 0.000 1.401 12 I HN 0.170 8.383 8.210 0.004 0.000 0.485 13 L N 7.968 129.189 121.223 -0.002 0.000 2.421 13 L HA 0.089 4.389 4.340 -0.067 0.000 0.263 13 L C -0.321 176.533 176.870 -0.028 0.000 1.122 13 L CA -0.474 54.349 54.840 -0.029 0.000 0.804 13 L CB 0.780 42.840 42.059 0.001 0.000 1.150 13 L HN 0.443 8.683 8.230 0.016 0.000 0.457 14 K N 0.421 120.793 120.400 -0.047 0.000 2.098 14 K HA 0.194 4.499 4.320 -0.025 0.000 0.257 14 K C 0.230 176.826 176.600 -0.006 0.000 0.999 14 K CA -0.933 55.334 56.287 -0.034 0.000 0.924 14 K CB 0.834 33.299 32.500 -0.058 0.000 1.028 14 K HN -0.216 8.120 8.250 -0.075 -0.131 0.466 15 T N 0.533 115.090 114.554 0.006 0.000 2.709 15 T HA -0.309 4.054 4.350 0.022 0.000 0.345 15 T C 1.735 176.479 174.700 0.073 0.000 1.086 15 T CA 2.772 64.888 62.100 0.028 0.000 1.084 15 T CB 0.279 69.161 68.868 0.023 0.000 1.000 15 T HN 0.181 8.419 8.240 -0.003 0.000 0.549 16 G N 2.486 111.340 108.800 0.090 0.000 2.674 16 G HA2 -0.401 3.605 3.960 0.077 0.000 0.236 16 G HA3 -0.401 3.773 3.960 0.357 0.000 0.236 16 G C -0.621 174.427 174.900 0.247 0.000 1.178 16 G CA 1.086 46.299 45.100 0.188 0.000 0.721 16 G HN 0.328 8.647 8.290 0.049 0.000 0.515 17 E N 1.425 121.736 120.200 0.185 0.000 2.280 17 E HA 0.682 5.327 4.350 0.211 -0.168 0.264 17 E C -1.222 175.414 176.600 0.060 0.000 1.064 17 E CA -0.517 55.960 56.400 0.129 0.000 0.900 17 E CB 2.131 31.839 29.700 0.014 0.000 1.123 17 E HN -0.063 8.229 8.360 0.117 0.139 0.418 18 S N -2.028 113.712 115.700 0.066 0.000 3.178 18 S HA 0.096 4.608 4.470 0.071 0.000 0.300 18 S C -2.068 172.596 174.600 0.107 0.000 1.242 18 S CA -0.283 57.954 58.200 0.061 0.000 1.291 18 S CB 1.116 64.317 63.200 0.001 0.000 1.484 18 S HN -0.062 8.301 8.310 0.088 0.000 0.468 19 Q N -2.232 117.587 119.800 0.031 0.000 2.281 19 Q HA 0.513 4.976 4.340 -0.049 -0.153 0.263 19 Q C -1.048 174.915 176.000 -0.062 0.000 0.989 19 Q CA -0.984 54.802 55.803 -0.030 0.000 0.852 19 Q CB 2.427 31.138 28.738 -0.044 0.000 1.337 19 Q HN -0.023 8.251 8.270 0.007 0.000 0.418 20 R N 3.386 123.828 120.500 -0.097 0.000 3.380 20 R HA -0.214 4.117 4.340 -0.015 0.000 0.179 20 R C 0.622 176.909 176.300 -0.020 0.000 0.819 20 R CA 0.913 56.990 56.100 -0.039 0.000 1.282 20 R CB 0.490 30.788 30.300 -0.005 0.000 0.641 20 R HN 0.187 8.367 8.270 -0.151 0.000 0.478 21 K N -2.724 117.684 120.400 0.012 0.000 2.323 21 K HA -0.011 4.319 4.320 0.016 0.000 0.197 21 K C 0.125 176.744 176.600 0.032 0.000 1.043 21 K CA 1.378 57.678 56.287 0.023 0.000 0.997 21 K CB 0.082 32.604 32.500 0.038 0.000 0.807 21 K HN 0.114 8.386 8.250 0.035 0.000 0.497 22 D N -1.779 118.641 120.400 0.032 0.000 2.349 22 D HA -0.029 4.684 4.640 0.122 0.000 0.224 22 D C 0.704 177.071 176.300 0.112 0.000 1.029 22 D CA 0.580 54.643 54.000 0.105 0.000 0.879 22 D CB 0.350 41.254 40.800 0.173 0.000 0.906 22 D HN -0.241 8.103 8.370 0.009 0.032 0.528 23 G N -0.865 107.923 108.800 -0.020 0.000 2.217 23 G HA2 -0.249 3.826 3.960 -0.076 0.000 0.246 23 G HA3 -0.249 3.747 3.960 0.061 0.000 0.246 23 G C -1.287 173.445 174.900 -0.280 0.000 0.990 23 G CA 0.148 45.215 45.100 -0.054 0.000 0.627 23 G HN -0.146 8.043 8.290 -0.050 0.071 0.522 24 R N -1.566 118.596 120.500 -0.565 0.000 2.774 24 R HA -0.187 3.629 4.340 -0.872 0.000 0.269 24 R C -0.495 175.412 176.300 -0.654 0.000 1.068 24 R CA 0.024 55.499 56.100 -1.043 0.000 1.180 24 R CB 0.790 29.927 30.300 -1.939 0.000 1.077 24 R HN -0.618 7.265 8.270 -0.502 0.086 0.513 25 Y N -3.063 117.080 120.300 -0.261 0.000 2.301 25 Y HA 0.235 4.882 4.550 -0.114 -0.165 0.325 25 Y C -0.591 175.194 175.900 -0.192 0.000 1.203 25 Y CA 0.178 58.190 58.100 -0.147 0.000 1.255 25 Y CB 1.121 39.539 38.460 -0.071 0.000 1.232 25 Y HN 0.126 8.144 8.280 -0.436 0.000 0.501 26 L N -0.272 120.951 121.223 0.001 0.000 2.422 26 L HA 0.562 4.901 4.340 -0.279 -0.166 0.264 26 L C -2.519 174.313 176.870 -0.065 0.000 0.984 26 L CA -1.018 53.708 54.840 -0.190 0.000 0.819 26 L CB 4.755 46.612 42.059 -0.337 0.000 1.330 26 L HN -0.069 8.216 8.230 0.091 0.000 0.410 27 Y N 6.019 126.171 120.300 -0.246 0.000 2.488 27 Y HA 0.521 5.191 4.550 -0.129 -0.197 0.330 27 Y C -2.232 173.571 175.900 -0.161 0.000 1.013 27 Y CA -2.204 55.810 58.100 -0.142 0.000 1.304 27 Y CB 1.497 39.925 38.460 -0.054 0.000 1.098 27 Y HN -0.024 8.164 8.280 -0.153 0.000 0.498 28 K N 9.919 129.963 120.400 -0.593 0.000 2.172 28 K HA 0.686 4.796 4.320 -0.756 -0.243 0.276 28 K C -1.878 174.359 176.600 -0.606 0.000 1.013 28 K CA -1.677 54.199 56.287 -0.687 0.000 0.913 28 K CB 2.477 34.599 32.500 -0.629 0.000 1.055 28 K HN -0.290 7.727 8.250 -0.389 0.000 0.461 29 Y N -0.637 119.307 120.300 -0.594 0.000 2.480 29 Y HA 0.199 4.551 4.550 -0.330 0.000 0.329 29 Y C -1.837 173.949 175.900 -0.190 0.000 1.127 29 Y CA -1.828 56.021 58.100 -0.418 0.000 1.037 29 Y CB 2.352 40.480 38.460 -0.553 0.000 1.320 29 Y HN -0.275 7.534 8.280 -0.786 0.000 0.446 30 I N 4.034 124.581 120.570 -0.038 0.000 2.494 30 I HA -0.161 3.936 4.170 -0.122 0.000 0.289 30 I C 0.114 176.287 176.117 0.093 0.000 1.106 30 I CA -1.350 59.928 61.300 -0.036 0.000 1.369 30 I CB -2.000 36.007 38.000 0.011 0.000 1.410 30 I HN 0.205 8.433 8.210 0.030 0.000 0.523 31 D N 8.327 128.735 120.400 0.014 0.000 2.447 31 D HA 0.026 4.908 4.640 0.403 0.000 0.265 31 D C 0.753 177.116 176.300 0.105 0.000 1.250 31 D CA -1.212 52.907 54.000 0.199 0.000 1.046 31 D CB 0.628 41.568 40.800 0.232 0.000 1.095 31 D HN -0.343 7.958 8.370 -0.116 0.000 0.555 32 S N -2.124 113.582 115.700 0.009 0.000 2.720 32 S HA -0.032 4.405 4.470 -0.056 0.000 0.222 32 S C -0.597 173.860 174.600 -0.239 0.000 0.958 32 S CA 0.781 58.902 58.200 -0.132 0.000 0.943 32 S CB -1.034 62.036 63.200 -0.217 0.000 0.779 32 S HN 0.227 8.554 8.310 0.030 0.000 0.526 33 F N 0.704 120.667 119.950 0.021 0.000 2.505 33 F HA 0.056 4.590 4.527 0.011 0.000 0.289 33 F C 0.551 176.350 175.800 -0.002 0.000 1.101 33 F CA 0.699 58.703 58.000 0.007 0.000 1.446 33 F CB 1.008 40.008 39.000 -0.000 0.000 1.123 33 F HN -0.710 7.759 8.300 0.150 -0.079 0.564 34 G N -2.461 106.436 108.800 0.161 0.000 2.145 34 G HA2 -0.332 3.660 3.960 0.055 0.000 0.176 34 G HA3 -0.332 3.676 3.960 0.080 0.000 0.176 34 G C -1.525 173.414 174.900 0.064 0.000 1.013 34 G CA -0.129 45.022 45.100 0.085 0.000 0.689 34 G HN -0.676 7.873 8.290 0.154 -0.167 0.506 35 E N -1.760 118.477 120.200 0.062 0.000 2.307 35 E HA 0.320 4.674 4.350 0.006 0.000 0.280 35 E C -2.681 173.895 176.600 -0.039 0.000 0.900 35 E CA -3.467 52.941 56.400 0.012 0.000 0.790 35 E CB 0.613 30.317 29.700 0.006 0.000 1.261 35 E HN -0.434 8.238 8.360 0.094 -0.255 0.405 36 P HA -0.294 4.120 4.420 -0.238 -0.137 0.271 36 P C -1.234 175.953 177.300 -0.189 0.000 1.197 36 P CA 0.344 63.354 63.100 -0.150 0.000 0.777 36 P CB 0.390 32.055 31.700 -0.058 0.000 0.827 37 Q N 0.764 120.297 119.800 -0.444 0.000 2.337 37 Q HA 0.235 4.508 4.340 -0.111 0.000 0.270 37 Q C -1.584 174.273 176.000 -0.238 0.000 1.043 37 Q CA -0.957 54.622 55.803 -0.374 0.000 0.794 37 Q CB 3.345 31.604 28.738 -0.797 0.000 1.281 37 Q HN -0.117 7.760 8.270 -0.654 0.000 0.446 38 F N 4.621 124.455 119.950 -0.194 0.000 2.405 38 F HA 0.083 4.461 4.527 -0.249 0.000 0.355 38 F C -0.373 175.393 175.800 -0.057 0.000 1.121 38 F CA -0.362 57.540 58.000 -0.163 0.000 1.112 38 F CB 1.167 40.129 39.000 -0.065 0.000 1.126 38 F HN 0.326 8.801 8.300 0.292 0.000 0.481 39 V N 5.957 125.859 119.914 -0.019 0.000 2.409 39 V HA 0.200 4.459 4.120 0.232 0.000 0.291 39 V C -1.900 174.185 176.094 -0.016 0.000 1.020 39 V CA -1.199 61.179 62.300 0.130 0.000 0.848 39 V CB 1.834 33.819 31.823 0.270 0.000 0.990 39 V HN 0.041 8.097 8.190 -0.224 0.000 0.430 40 Y N 7.649 128.014 120.300 0.108 0.000 2.453 40 Y HA 0.451 5.003 4.550 0.003 0.000 0.326 40 Y C -0.407 175.508 175.900 0.024 0.000 1.186 40 Y CA -0.186 57.932 58.100 0.031 0.000 1.200 40 Y CB 2.952 41.417 38.460 0.008 0.000 1.247 40 Y HN 0.421 8.950 8.280 0.416 0.000 0.482 41 S N -2.946 112.817 115.700 0.105 0.000 2.608 41 S HA 0.114 4.692 4.470 0.181 0.000 0.285 41 S C -1.480 173.144 174.600 0.040 0.000 1.108 41 S CA -0.616 57.659 58.200 0.125 0.000 0.858 41 S CB 1.494 64.791 63.200 0.162 0.000 1.077 41 S HN -0.244 8.071 8.310 0.009 0.000 0.450 42 W N 2.561 123.986 121.300 0.208 0.000 2.735 42 W HA 0.144 4.835 4.660 0.053 0.000 0.264 42 W C -0.199 176.506 176.519 0.309 0.000 1.233 42 W CA 0.301 57.738 57.345 0.153 0.000 1.408 42 W CB 1.538 31.047 29.460 0.082 0.000 1.038 42 W HN 0.375 8.812 8.180 0.428 0.000 0.603 43 K N -1.048 119.654 120.400 0.504 0.000 2.211 43 K HA 0.135 4.723 4.320 0.447 0.000 0.275 43 K C -0.496 176.235 176.600 0.218 0.000 1.024 43 K CA -0.780 55.735 56.287 0.380 0.000 0.887 43 K CB 0.729 33.361 32.500 0.219 0.000 1.084 43 K HN -0.835 7.669 8.250 0.423 0.000 0.463 44 L N 3.423 124.629 121.223 -0.029 0.000 2.156 44 L HA -0.104 3.880 4.340 -0.593 0.000 0.208 44 L C -1.165 175.594 176.870 -0.184 0.000 1.095 44 L CA 1.986 56.550 54.840 -0.460 0.000 0.770 44 L CB 0.648 42.276 42.059 -0.720 0.000 0.914 44 L HN 0.599 8.923 8.230 0.156 0.000 0.439 45 V N -11.318 108.554 119.914 -0.070 0.000 3.078 45 V HA 0.257 4.343 4.120 -0.056 0.000 0.311 45 V C -0.802 175.297 176.094 0.010 0.000 1.138 45 V CA -2.706 59.569 62.300 -0.040 0.000 1.007 45 V CB 3.087 34.884 31.823 -0.045 0.000 1.045 45 V HN -1.037 7.124 8.190 -0.020 0.017 0.432 46 A N 3.087 125.912 122.820 0.008 0.000 3.029 46 A HA 0.037 4.384 4.320 0.045 0.000 0.251 46 A C -0.542 177.057 177.584 0.025 0.000 1.749 46 A CA 0.878 52.931 52.037 0.026 0.000 1.386 46 A CB -1.729 17.282 19.000 0.019 0.000 1.043 46 A HN 0.576 8.721 8.150 -0.008 0.000 0.638 47 T N -3.379 111.195 114.554 0.032 0.000 3.151 47 T HA 0.132 4.497 4.350 0.025 0.000 0.257 47 T C 0.365 175.090 174.700 0.041 0.000 0.872 47 T CA -0.031 62.086 62.100 0.028 0.000 0.873 47 T CB 1.161 70.039 68.868 0.017 0.000 1.272 47 T HN 0.026 8.212 8.240 0.041 0.078 0.543 48 D N 3.320 123.755 120.400 0.059 0.000 2.132 48 D HA -0.048 4.631 4.640 0.064 0.000 0.265 48 D C -0.686 175.659 176.300 0.074 0.000 1.194 48 D CA 0.763 54.810 54.000 0.078 0.000 0.988 48 D CB 0.499 41.374 40.800 0.125 0.000 1.167 48 D HN -0.617 7.789 8.370 0.060 0.000 0.517 49 R N -2.612 117.937 120.500 0.083 0.000 3.176 49 R HA 0.223 4.590 4.340 0.046 0.000 0.247 49 R C -2.145 174.188 176.300 0.056 0.000 1.382 49 R CA -1.147 54.984 56.100 0.052 0.000 1.040 49 R CB 1.977 32.290 30.300 0.021 0.000 1.426 49 R HN 0.034 8.366 8.270 0.103 0.000 0.485 50 V N -3.200 116.700 119.914 -0.022 0.000 2.817 50 V HA 0.494 4.563 4.120 -0.084 0.000 0.303 50 V C -2.924 173.015 176.094 -0.258 0.000 1.151 50 V CA -3.499 58.720 62.300 -0.135 0.000 0.929 50 V CB 0.598 32.332 31.823 -0.147 0.000 1.030 50 V HN -0.031 8.137 8.190 -0.037 0.000 0.427 51 P HA -0.063 4.229 4.420 -0.214 0.000 0.261 51 P C -0.842 176.280 177.300 -0.298 0.000 1.165 51 P CA 0.150 63.047 63.100 -0.339 0.000 0.759 51 P CB 0.389 31.802 31.700 -0.478 0.000 0.772 52 A N 3.727 126.437 122.820 -0.184 0.000 2.561 52 A HA -0.161 4.081 4.320 -0.130 0.000 0.234 52 A C 1.061 178.554 177.584 -0.152 0.000 1.055 52 A CA 1.559 53.512 52.037 -0.140 0.000 0.756 52 A CB 0.514 19.459 19.000 -0.092 0.000 0.986 52 A HN 0.015 8.075 8.150 -0.149 0.000 0.505 53 G N 0.497 109.222 108.800 -0.125 0.000 2.234 53 G HA2 -0.260 3.656 3.960 -0.073 0.000 0.235 53 G HA3 -0.260 3.640 3.960 -0.100 0.000 0.235 53 G C -0.095 174.731 174.900 -0.124 0.000 0.997 53 G CA 0.051 45.088 45.100 -0.104 0.000 0.623 53 G HN 0.386 8.611 8.290 -0.108 0.000 0.514 54 K N 1.262 121.536 120.400 -0.210 0.000 2.098 54 K HA 0.172 4.415 4.320 -0.129 0.000 0.257 54 K C 0.193 176.729 176.600 -0.107 0.000 0.999 54 K CA -0.614 55.534 56.287 -0.232 0.000 0.924 54 K CB 0.614 32.717 32.500 -0.662 0.000 1.028 54 K HN -0.341 7.669 8.250 -0.253 0.088 0.466 55 R N 1.146 121.648 120.500 0.004 0.000 2.637 55 R HA 0.046 4.396 4.340 0.017 0.000 0.269 55 R C -0.573 175.770 176.300 0.072 0.000 1.089 55 R CA -0.320 55.807 56.100 0.046 0.000 1.177 55 R CB 0.621 30.972 30.300 0.085 0.000 1.091 55 R HN 0.030 8.341 8.270 0.069 0.000 0.540 56 D N -1.011 119.428 120.400 0.066 0.000 2.294 56 D HA 0.074 4.766 4.640 0.086 0.000 0.250 56 D C -1.174 175.196 176.300 0.117 0.000 1.058 56 D CA -0.094 53.955 54.000 0.082 0.000 0.950 56 D CB 0.818 41.649 40.800 0.051 0.000 1.158 56 D HN -0.008 8.392 8.370 0.051 0.000 0.453 57 A N 1.241 124.140 122.820 0.131 0.000 2.583 57 A HA 0.159 4.543 4.320 0.107 0.000 0.292 57 A C -2.295 175.362 177.584 0.120 0.000 1.045 57 A CA -0.651 51.465 52.037 0.133 0.000 0.672 57 A CB 1.890 20.997 19.000 0.178 0.000 1.283 57 A HN -0.082 8.144 8.150 0.127 0.000 0.419 58 I N -2.947 117.682 120.570 0.098 0.000 2.634 58 I HA 0.180 4.393 4.170 0.072 0.000 0.284 58 I C -0.836 175.333 176.117 0.087 0.000 1.124 58 I CA -0.153 61.193 61.300 0.077 0.000 1.417 58 I CB 1.737 39.770 38.000 0.055 0.000 1.396 58 I HN 0.034 8.300 8.210 0.093 0.000 0.571 59 S N 3.420 119.165 115.700 0.074 0.000 2.550 59 S HA -0.261 4.386 4.470 0.119 -0.105 0.285 59 S C 1.255 175.876 174.600 0.035 0.000 1.326 59 S CA 0.728 58.969 58.200 0.069 0.000 1.037 59 S CB 1.127 64.344 63.200 0.028 0.000 0.838 59 S HN -0.258 8.090 8.310 0.064 0.000 0.519 60 L N 2.879 124.117 121.223 0.025 0.000 2.081 60 L HA -0.320 4.039 4.340 0.031 0.000 0.212 60 L C 1.765 178.581 176.870 -0.090 0.000 1.080 60 L CA 3.442 58.273 54.840 -0.015 0.000 0.754 60 L CB -0.274 41.765 42.059 -0.034 0.000 0.893 60 L HN 0.154 8.414 8.230 0.049 0.000 0.433 61 R N -3.005 117.426 120.500 -0.116 0.000 2.127 61 R HA -0.368 3.857 4.340 -0.192 0.000 0.238 61 R C 2.796 179.040 176.300 -0.094 0.000 1.134 61 R CA 2.958 58.975 56.100 -0.137 0.000 0.975 61 R CB -0.975 29.252 30.300 -0.122 0.000 0.865 61 R HN -0.347 7.849 8.270 -0.110 0.008 0.447 62 E N -1.086 119.084 120.200 -0.050 0.000 2.076 62 E HA -0.183 4.146 4.350 -0.035 0.000 0.190 62 E C 1.994 178.583 176.600 -0.019 0.000 0.979 62 E CA 2.207 58.591 56.400 -0.026 0.000 0.807 62 E CB -0.314 29.386 29.700 0.001 0.000 0.761 62 E HN 0.020 8.204 8.360 -0.035 0.155 0.454 63 K N 0.031 120.428 120.400 -0.005 0.000 2.002 63 K HA -0.276 4.065 4.320 0.035 0.000 0.209 63 K C 2.634 179.223 176.600 -0.018 0.000 1.048 63 K CA 3.229 59.529 56.287 0.021 0.000 0.930 63 K CB 0.074 32.613 32.500 0.065 0.000 0.714 63 K HN -0.570 7.598 8.250 -0.002 0.080 0.438 64 I N -0.806 119.709 120.570 -0.091 0.000 2.151 64 I HA -0.536 3.532 4.170 -0.169 0.000 0.243 64 I C 1.453 177.487 176.117 -0.139 0.000 1.080 64 I CA 3.838 65.022 61.300 -0.194 0.000 1.339 64 I CB -0.182 37.580 38.000 -0.397 0.000 1.039 64 I HN 0.528 8.564 8.210 -0.103 0.112 0.409 65 A N -1.936 120.817 122.820 -0.112 0.000 2.032 65 A HA -0.295 4.197 4.320 -0.094 -0.229 0.221 65 A C 2.346 179.898 177.584 -0.053 0.000 1.165 65 A CA 2.933 54.921 52.037 -0.081 0.000 0.645 65 A CB -0.916 18.047 19.000 -0.062 0.000 0.807 65 A HN -0.219 7.863 8.150 -0.113 0.000 0.453 66 E N -2.381 117.798 120.200 -0.034 0.000 2.112 66 E HA -0.234 4.110 4.350 -0.009 0.000 0.190 66 E C 1.925 178.517 176.600 -0.013 0.000 0.979 66 E CA 2.324 58.718 56.400 -0.010 0.000 0.814 66 E CB -0.302 29.407 29.700 0.015 0.000 0.762 66 E HN -0.244 7.941 8.360 -0.034 0.154 0.460 67 L N -3.830 117.376 121.223 -0.029 0.000 2.109 67 L HA -0.233 4.105 4.340 -0.004 0.000 0.207 67 L C 2.162 178.993 176.870 -0.065 0.000 1.086 67 L CA 2.191 57.005 54.840 -0.043 0.000 0.760 67 L CB -0.306 41.693 42.059 -0.099 0.000 0.910 67 L HN -0.405 7.700 8.230 -0.038 0.102 0.437 68 Q N -3.164 116.588 119.800 -0.081 0.000 2.163 68 Q HA -0.086 4.210 4.340 -0.074 0.000 0.198 68 Q C 1.069 177.040 176.000 -0.048 0.000 0.954 68 Q CA 1.552 57.312 55.803 -0.073 0.000 0.851 68 Q CB 0.403 29.087 28.738 -0.090 0.000 0.928 68 Q HN -0.061 8.155 8.270 -0.090 0.000 0.459 69 K N 1.474 121.850 120.400 -0.040 0.000 2.028 69 K HA -0.086 4.217 4.320 -0.028 0.000 0.211 69 K C -0.294 176.296 176.600 -0.017 0.000 1.034 69 K CA 1.464 57.735 56.287 -0.027 0.000 0.999 69 K CB 0.785 33.271 32.500 -0.023 0.000 1.060 69 K HN -0.186 7.932 8.250 -0.045 0.105 0.451 70 D N -2.581 117.814 120.400 -0.008 0.000 2.351 70 D HA 0.127 4.767 4.640 0.000 0.000 0.235 70 D C -1.426 174.879 176.300 0.009 0.000 1.331 70 D CA -0.120 53.880 54.000 0.000 0.000 0.959 70 D CB 0.869 41.669 40.800 -0.001 0.000 1.432 70 D HN -0.209 8.156 8.370 -0.008 0.000 0.544 71 I N 0.000 120.581 120.570 0.018 0.000 2.984 71 I HA 0.000 4.185 4.170 0.025 0.000 0.288 71 I CA 0.000 61.318 61.300 0.029 0.000 1.566 71 I CB 0.000 38.026 38.000 0.044 0.000 1.214 71 I HN 0.000 8.220 8.210 0.017 0.000 0.494