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 1yww_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSDVIKGKW KQLTGKIKER WGDLTDDDLQ AADGHAEYLV GKLQERYGWS DATA SEQUENCE KERAEQEVRD FSDRL 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 N N 3.344 122.060 118.700 0.027 0.000 2.511 2 N HA 0.247 5.011 4.740 0.039 0.000 0.249 2 N C -1.291 174.241 175.510 0.036 0.000 0.971 2 N CA 0.798 53.868 53.050 0.034 0.000 0.938 2 N CB 0.627 39.133 38.487 0.032 0.000 1.131 2 N HN 0.123 8.517 8.380 0.023 0.000 0.505 3 S N 3.094 118.820 115.700 0.044 0.000 2.603 3 S HA 0.043 4.538 4.470 0.042 0.000 0.274 3 S C -1.541 173.098 174.600 0.064 0.000 1.168 3 S CA -0.009 58.219 58.200 0.046 0.000 0.963 3 S CB 2.435 65.658 63.200 0.038 0.000 1.078 3 S HN 0.225 8.565 8.310 0.049 0.000 0.477 4 D N 6.114 126.557 120.400 0.071 0.000 2.435 4 D HA 0.149 4.856 4.640 0.112 0.000 0.230 4 D C -0.087 176.275 176.300 0.103 0.000 1.215 4 D CA -0.390 53.669 54.000 0.098 0.000 0.947 4 D CB -0.350 40.513 40.800 0.105 0.000 1.048 4 D HN 0.378 8.784 8.370 0.059 0.000 0.512 5 V N -0.715 119.267 119.914 0.113 0.000 3.541 5 V HA -0.036 4.143 4.120 0.098 0.000 0.267 5 V C 0.922 177.120 176.094 0.174 0.000 1.213 5 V CA 1.272 63.641 62.300 0.115 0.000 1.149 5 V CB 0.165 32.039 31.823 0.086 0.000 0.822 5 V HN -0.428 7.829 8.190 0.111 0.000 0.462 6 I N 2.309 123.013 120.570 0.223 0.000 2.286 6 I HA -0.540 3.868 4.170 0.398 0.000 0.245 6 I C 1.229 177.565 176.117 0.365 0.000 1.104 6 I CA 3.532 65.042 61.300 0.350 0.000 1.397 6 I CB -0.262 37.968 38.000 0.383 0.000 1.072 6 I HN -0.640 7.732 8.210 0.193 -0.046 0.417 7 K N -2.275 118.249 120.400 0.207 0.000 2.209 7 K HA -0.270 4.091 4.320 0.069 0.000 0.204 7 K C 3.105 179.813 176.600 0.180 0.000 1.048 7 K CA 2.983 59.349 56.287 0.132 0.000 0.940 7 K CB -0.807 31.727 32.500 0.056 0.000 0.729 7 K HN 0.196 8.941 8.250 0.171 -0.393 0.451 8 G N 0.446 109.347 108.800 0.168 0.000 2.404 8 G HA2 -0.156 3.870 3.960 0.110 0.000 0.214 8 G HA3 -0.156 3.871 3.960 0.112 0.000 0.214 8 G C 0.483 175.484 174.900 0.168 0.000 1.189 8 G CA 1.281 46.463 45.100 0.137 0.000 0.789 8 G HN -0.160 8.093 8.290 0.165 0.136 0.533 9 K N 0.405 120.924 120.400 0.198 0.000 2.570 9 K HA 0.388 4.790 4.320 0.137 0.000 0.210 9 K C 0.037 176.779 176.600 0.237 0.000 1.048 9 K CA -2.077 54.316 56.287 0.177 0.000 1.167 9 K CB -1.338 31.243 32.500 0.135 0.000 0.892 9 K HN -0.643 7.734 8.250 0.211 0.000 0.480 10 W N 1.969 123.322 121.300 0.088 0.000 2.332 10 W HA -0.444 4.348 4.660 0.128 -0.056 0.321 10 W C 0.732 177.301 176.519 0.082 0.000 1.219 10 W CA 4.164 61.567 57.345 0.096 0.000 1.277 10 W CB 0.247 29.752 29.460 0.075 0.000 1.161 10 W HN -0.783 7.550 8.180 0.411 0.094 0.476 11 K N -3.413 116.978 120.400 -0.014 0.000 2.504 11 K HA -0.382 3.719 4.320 -0.365 0.000 0.195 11 K C 0.892 177.419 176.600 -0.122 0.000 1.036 11 K CA 1.882 58.078 56.287 -0.152 0.000 0.984 11 K CB -0.501 32.002 32.500 0.004 0.000 0.788 11 K HN 0.083 8.452 8.250 0.199 0.000 0.488 12 Q N -1.146 118.619 119.800 -0.059 0.000 2.324 12 Q HA -0.146 4.171 4.340 -0.038 0.000 0.207 12 Q C 2.330 178.308 176.000 -0.037 0.000 0.928 12 Q CA 2.054 57.840 55.803 -0.029 0.000 0.890 12 Q CB 0.782 29.532 28.738 0.021 0.000 1.001 12 Q HN -0.499 7.580 8.270 -0.005 0.188 0.517 13 L N -0.498 120.711 121.223 -0.024 0.000 2.395 13 L HA -0.139 4.288 4.340 0.145 0.000 0.218 13 L C 1.493 178.288 176.870 -0.124 0.000 1.130 13 L CA 2.018 56.897 54.840 0.066 0.000 0.826 13 L CB -0.428 41.796 42.059 0.275 0.000 0.941 13 L HN 0.572 8.602 8.230 -0.014 0.191 0.451 14 T N -0.332 113.998 114.554 -0.373 0.000 2.624 14 T HA -0.442 3.522 4.350 -0.642 0.000 0.268 14 T C 1.941 176.510 174.700 -0.219 0.000 1.041 14 T CA 4.893 66.718 62.100 -0.459 0.000 1.159 14 T CB -1.365 67.215 68.868 -0.479 0.000 0.863 14 T HN -0.011 7.940 8.240 -0.405 0.045 0.434 15 G N 0.152 108.873 108.800 -0.132 0.000 2.422 15 G HA2 -0.277 3.642 3.960 -0.069 0.000 0.218 15 G HA3 -0.277 3.654 3.960 -0.049 0.000 0.218 15 G C 1.150 176.029 174.900 -0.035 0.000 1.146 15 G CA 1.794 46.853 45.100 -0.068 0.000 0.769 15 G HN -0.103 8.105 8.290 -0.136 0.000 0.547 16 K N 1.687 122.092 120.400 0.009 0.000 2.155 16 K HA -0.187 4.172 4.320 0.064 0.000 0.203 16 K C 2.343 178.949 176.600 0.009 0.000 1.052 16 K CA 2.527 58.874 56.287 0.100 0.000 0.948 16 K CB -0.114 32.551 32.500 0.276 0.000 0.728 16 K HN -0.863 7.281 8.250 0.008 0.111 0.448 17 I N 0.752 121.206 120.570 -0.194 0.000 2.286 17 I HA -0.502 3.214 4.170 -0.756 0.000 0.245 17 I C 1.155 177.217 176.117 -0.092 0.000 1.104 17 I CA 4.623 65.695 61.300 -0.380 0.000 1.397 17 I CB -0.171 37.627 38.000 -0.337 0.000 1.072 17 I HN 0.531 8.543 8.210 -0.150 0.108 0.417 18 K N 0.820 121.190 120.400 -0.050 0.000 2.147 18 K HA -0.354 4.130 4.320 0.067 -0.124 0.205 18 K C 1.676 178.284 176.600 0.013 0.000 1.049 18 K CA 3.469 59.763 56.287 0.011 0.000 0.936 18 K CB -0.198 32.292 32.500 -0.016 0.000 0.722 18 K HN 0.139 8.335 8.250 -0.091 0.000 0.446 19 E N -1.482 118.704 120.200 -0.022 0.000 2.072 19 E HA -0.244 4.104 4.350 -0.003 0.000 0.190 19 E C 2.151 178.715 176.600 -0.060 0.000 0.982 19 E CA 2.489 58.877 56.400 -0.021 0.000 0.803 19 E CB 0.053 29.746 29.700 -0.012 0.000 0.755 19 E HN -0.528 7.701 8.360 -0.035 0.110 0.453 20 R N -1.227 119.176 120.500 -0.161 0.000 2.066 20 R HA -0.189 3.986 4.340 -0.275 0.000 0.232 20 R C 1.383 177.439 176.300 -0.405 0.000 1.131 20 R CA 1.682 57.546 56.100 -0.394 0.000 0.955 20 R CB 0.599 30.448 30.300 -0.751 0.000 0.851 20 R HN -0.280 7.718 8.270 -0.152 0.181 0.432 21 W N -1.312 120.024 121.300 0.060 0.000 2.391 21 W HA 0.304 5.067 4.660 0.172 0.000 0.312 21 W C 0.585 177.159 176.519 0.092 0.000 1.003 21 W CA -1.804 55.620 57.345 0.131 0.000 1.375 21 W CB -0.535 29.036 29.460 0.185 0.000 1.253 21 W HN 0.510 8.562 8.180 -0.021 0.116 0.416 22 G N 3.189 112.146 108.800 0.262 0.000 2.443 22 G HA2 -0.398 3.802 3.960 0.101 0.000 0.219 22 G HA3 -0.398 3.632 3.960 0.117 0.000 0.219 22 G C -0.103 174.858 174.900 0.102 0.000 1.131 22 G CA 1.427 46.612 45.100 0.142 0.000 0.775 22 G HN 0.502 8.957 8.290 0.274 0.000 0.547 23 D N -0.703 119.768 120.400 0.118 0.000 2.269 23 D HA -0.103 4.495 4.640 -0.070 0.000 0.208 23 D C 0.206 176.429 176.300 -0.128 0.000 0.963 23 D CA 0.708 54.660 54.000 -0.079 0.000 0.864 23 D CB 0.504 41.110 40.800 -0.323 0.000 0.936 23 D HN -0.435 8.061 8.370 0.260 0.029 0.505 24 L N -0.527 120.697 121.223 0.001 0.000 2.360 24 L HA 0.060 4.334 4.340 -0.110 0.000 0.276 24 L C -0.388 176.479 176.870 -0.006 0.000 1.121 24 L CA -0.055 54.778 54.840 -0.012 0.000 0.845 24 L CB 0.329 42.451 42.059 0.104 0.000 1.143 24 L HN -0.771 7.389 8.230 0.146 0.158 0.452 25 T N 4.204 118.737 114.554 -0.034 0.000 2.814 25 T HA -0.012 4.326 4.350 -0.019 0.000 0.297 25 T C 0.297 174.996 174.700 -0.002 0.000 0.956 25 T CA 0.680 62.768 62.100 -0.020 0.000 1.123 25 T CB 0.962 69.813 68.868 -0.028 0.000 0.902 25 T HN 0.114 8.317 8.240 -0.063 0.000 0.528 26 D N 6.115 126.509 120.400 -0.011 0.000 2.123 26 D HA -0.427 4.186 4.640 -0.045 0.000 0.196 26 D C 1.388 177.684 176.300 -0.007 0.000 0.992 26 D CA 4.622 58.606 54.000 -0.026 0.000 0.833 26 D CB 0.035 40.814 40.800 -0.035 0.000 0.954 26 D HN 0.621 8.984 8.370 -0.012 0.000 0.455 27 D N -3.966 116.438 120.400 0.007 0.000 2.149 27 D HA -0.245 4.408 4.640 0.022 0.000 0.198 27 D C 0.942 177.281 176.300 0.065 0.000 0.990 27 D CA 3.140 57.156 54.000 0.026 0.000 0.839 27 D CB -0.491 40.319 40.800 0.017 0.000 0.948 27 D HN 0.070 8.439 8.370 -0.001 0.000 0.460 28 D N -2.968 117.473 120.400 0.068 0.000 2.149 28 D HA -0.176 4.540 4.640 0.126 0.000 0.201 28 D C 1.812 178.264 176.300 0.254 0.000 0.972 28 D CA 2.778 56.849 54.000 0.118 0.000 0.835 28 D CB 0.260 41.087 40.800 0.046 0.000 0.966 28 D HN -0.815 7.458 8.370 0.037 0.119 0.476 29 L N -1.444 119.905 121.223 0.211 0.000 2.027 29 L HA -0.226 4.520 4.340 0.675 0.000 0.206 29 L C 2.061 179.164 176.870 0.388 0.000 1.074 29 L CA 2.364 57.415 54.840 0.351 0.000 0.745 29 L CB 0.199 42.256 42.059 -0.003 0.000 0.898 29 L HN -0.355 7.847 8.230 0.104 0.090 0.433 30 Q N -1.474 118.401 119.800 0.124 0.000 2.600 30 Q HA -0.193 4.172 4.340 0.041 0.000 0.276 30 Q C -0.687 175.427 176.000 0.189 0.000 1.006 30 Q CA 0.130 55.989 55.803 0.094 0.000 0.942 30 Q CB -1.014 27.718 28.738 -0.009 0.000 1.383 30 Q HN -0.017 8.291 8.270 0.062 0.000 0.414 31 A N 1.158 124.155 122.820 0.295 0.000 2.686 31 A HA 0.058 4.452 4.320 0.122 0.000 0.221 31 A C -0.921 176.699 177.584 0.060 0.000 2.249 31 A CA 1.179 53.312 52.037 0.159 0.000 1.005 31 A CB 0.559 19.671 19.000 0.186 0.000 1.391 31 A HN 0.276 8.603 8.150 0.481 0.112 0.536 32 A N -1.556 121.176 122.820 -0.147 0.000 1.761 32 A HA 0.135 4.404 4.320 -0.085 0.000 0.168 32 A C 1.066 178.401 177.584 -0.415 0.000 1.884 32 A CA 0.306 52.213 52.037 -0.216 0.000 1.217 32 A CB -0.137 18.753 19.000 -0.183 0.000 0.934 32 A HN -0.011 7.939 8.150 -0.333 0.000 0.682 33 D N 0.607 120.588 120.400 -0.698 0.000 2.116 33 D HA -0.257 4.229 4.640 -0.256 0.000 0.193 33 D C 1.954 177.922 176.300 -0.553 0.000 0.998 33 D CA 2.843 56.539 54.000 -0.506 0.000 0.836 33 D CB 0.051 40.605 40.800 -0.409 0.000 0.951 33 D HN 0.109 7.949 8.370 -0.883 0.000 0.449 34 G N -1.941 106.155 108.800 -1.174 0.000 3.548 34 G HA2 -0.502 1.046 3.960 -4.019 0.000 0.224 34 G HA3 -0.502 2.501 3.960 -1.595 0.000 0.224 34 G C -0.082 174.092 174.900 -1.210 0.000 1.351 34 G CA 0.467 44.368 45.100 -1.998 0.000 0.905 34 G HN 0.112 7.483 8.290 -1.532 0.000 0.561 35 H N 1.269 120.000 119.070 -0.565 0.000 2.935 35 H HA -0.382 4.201 4.556 -0.167 -0.128 0.376 35 H C 1.194 176.435 175.328 -0.144 0.000 1.307 35 H CA -0.848 55.055 56.048 -0.242 0.000 1.442 35 H CB 0.182 29.862 29.762 -0.137 0.000 1.427 35 H HN -0.196 7.948 8.280 -0.085 0.085 0.615 36 A N 0.757 123.525 122.820 -0.088 0.000 1.940 36 A HA -0.424 3.907 4.320 0.018 0.000 0.221 36 A C 1.948 179.417 177.584 -0.190 0.000 1.190 36 A CA 3.927 55.930 52.037 -0.056 0.000 0.647 36 A CB -0.426 18.610 19.000 0.060 0.000 0.821 36 A HN 0.814 9.619 8.150 0.088 -0.602 0.457 37 E N -2.238 117.747 120.200 -0.358 0.000 2.265 37 E HA -0.295 3.971 4.350 -0.139 0.000 0.196 37 E C 2.335 178.748 176.600 -0.313 0.000 0.996 37 E CA 2.335 58.560 56.400 -0.290 0.000 0.832 37 E CB -0.475 29.127 29.700 -0.164 0.000 0.756 37 E HN 0.236 8.353 8.360 -0.384 0.013 0.491 38 Y N 0.785 120.718 120.300 -0.613 0.000 2.365 38 Y HA -0.227 4.143 4.550 -0.300 0.000 0.293 38 Y C 1.300 177.058 175.900 -0.238 0.000 1.119 38 Y CA 3.619 61.474 58.100 -0.409 0.000 1.203 38 Y CB 0.122 38.278 38.460 -0.507 0.000 1.026 38 Y HN 0.485 8.193 8.280 -0.667 0.172 0.549 39 L N -0.830 120.294 121.223 -0.165 0.000 2.017 39 L HA -0.412 3.892 4.340 -0.060 0.000 0.208 39 L C 1.808 178.545 176.870 -0.222 0.000 1.073 39 L CA 3.786 58.561 54.840 -0.108 0.000 0.745 39 L CB -0.713 41.366 42.059 0.034 0.000 0.894 39 L HN -0.676 7.363 8.230 -0.164 0.092 0.432 40 V N -1.266 118.539 119.914 -0.182 0.000 2.332 40 V HA -0.547 3.474 4.120 -0.165 0.000 0.248 40 V C 1.921 177.881 176.094 -0.222 0.000 1.055 40 V CA 5.138 67.336 62.300 -0.169 0.000 1.038 40 V CB -0.661 31.103 31.823 -0.098 0.000 0.651 40 V HN -0.320 7.781 8.190 -0.148 0.000 0.450 41 G N -1.884 106.758 108.800 -0.262 0.000 2.440 41 G HA2 -0.364 3.473 3.960 -0.205 0.000 0.218 41 G HA3 -0.364 3.399 3.960 -0.327 0.000 0.218 41 G C 1.417 176.111 174.900 -0.343 0.000 1.154 41 G CA 2.249 47.176 45.100 -0.287 0.000 0.767 41 G HN -0.335 7.722 8.290 -0.264 0.075 0.552 42 K N 2.245 122.384 120.400 -0.435 0.000 2.155 42 K HA -0.104 4.007 4.320 -0.349 0.000 0.203 42 K C 2.418 178.816 176.600 -0.338 0.000 1.052 42 K CA 1.752 57.814 56.287 -0.376 0.000 0.948 42 K CB -0.403 31.885 32.500 -0.353 0.000 0.728 42 K HN -0.286 7.664 8.250 -0.500 0.000 0.448 43 L N -0.391 120.605 121.223 -0.378 0.000 2.141 43 L HA -0.410 3.682 4.340 -0.413 0.000 0.209 43 L C 1.874 178.456 176.870 -0.479 0.000 1.094 43 L CA 3.550 58.091 54.840 -0.498 0.000 0.763 43 L CB -0.605 41.065 42.059 -0.649 0.000 0.908 43 L HN 0.690 8.522 8.230 -0.363 0.180 0.437 44 Q N -2.371 117.229 119.800 -0.334 0.000 2.083 44 Q HA -0.243 3.946 4.340 -0.252 0.000 0.198 44 Q C 2.759 178.624 176.000 -0.225 0.000 0.969 44 Q CA 2.262 57.919 55.803 -0.245 0.000 0.838 44 Q CB -0.711 27.930 28.738 -0.161 0.000 0.900 44 Q HN 0.162 8.157 8.270 -0.301 0.094 0.436 45 E N -0.462 119.598 120.200 -0.235 0.000 2.047 45 E HA -0.273 3.980 4.350 -0.162 0.000 0.191 45 E C 1.788 178.249 176.600 -0.233 0.000 0.987 45 E CA 2.202 58.479 56.400 -0.204 0.000 0.799 45 E CB 0.132 29.711 29.700 -0.202 0.000 0.752 45 E HN -0.104 7.917 8.360 -0.258 0.184 0.449 46 R N -1.995 118.316 120.500 -0.315 0.000 2.052 46 R HA -0.169 3.972 4.340 -0.332 0.000 0.224 46 R C 2.099 178.113 176.300 -0.477 0.000 1.165 46 R CA 1.068 56.914 56.100 -0.424 0.000 0.939 46 R CB 0.144 30.096 30.300 -0.581 0.000 0.834 46 R HN 0.152 8.111 8.270 -0.326 0.115 0.435 47 Y N -3.140 116.871 120.300 -0.480 0.000 2.170 47 Y HA -0.171 4.200 4.550 -0.299 0.000 0.280 47 Y C 1.067 176.727 175.900 -0.400 0.000 1.097 47 Y CA 1.049 58.833 58.100 -0.527 0.000 1.087 47 Y CB 1.206 38.970 38.460 -1.161 0.000 1.016 47 Y HN -0.695 7.294 8.280 -0.484 0.000 0.485 48 G N -2.781 105.825 108.800 -0.325 0.000 3.035 48 G HA2 -0.254 3.716 3.960 -0.139 0.000 0.214 48 G HA3 -0.254 3.669 3.960 -0.062 0.000 0.214 48 G C -1.391 173.534 174.900 0.043 0.000 1.063 48 G CA -0.495 44.526 45.100 -0.132 0.000 1.109 48 G HN -0.188 7.676 8.290 -0.553 0.094 0.563 49 W N 0.775 122.061 121.300 -0.024 0.000 2.639 49 W HA 0.299 4.938 4.660 -0.035 0.000 0.465 49 W C -0.831 175.661 176.519 -0.045 0.000 1.742 49 W CA -2.719 54.596 57.345 -0.049 0.000 1.798 49 W CB 0.744 30.144 29.460 -0.100 0.000 1.950 49 W HN -0.489 7.811 8.180 -0.125 -0.195 0.713 50 S N -0.570 115.267 115.700 0.228 0.000 2.586 50 S HA 0.221 4.743 4.470 0.087 0.000 0.274 50 S C 0.697 175.365 174.600 0.113 0.000 1.281 50 S CA -0.840 57.428 58.200 0.112 0.000 1.035 50 S CB 1.722 64.956 63.200 0.056 0.000 0.962 50 S HN -0.142 8.300 8.310 0.221 0.000 0.512 51 K N 3.883 124.322 120.400 0.064 0.000 2.103 51 K HA -0.377 3.976 4.320 0.054 0.000 0.207 51 K C 1.920 178.551 176.600 0.052 0.000 1.048 51 K CA 3.703 60.019 56.287 0.050 0.000 0.930 51 K CB -0.290 32.224 32.500 0.024 0.000 0.716 51 K HN 0.603 8.881 8.250 0.047 0.000 0.444 52 E N -1.949 118.274 120.200 0.038 0.000 2.077 52 E HA -0.331 4.168 4.350 0.028 -0.133 0.193 52 E C 1.999 178.610 176.600 0.019 0.000 0.989 52 E CA 3.382 59.797 56.400 0.025 0.000 0.800 52 E CB -0.422 29.285 29.700 0.011 0.000 0.746 52 E HN 0.446 8.816 8.360 0.034 0.010 0.452 53 R N -0.507 120.000 120.500 0.011 0.000 2.075 53 R HA -0.293 3.990 4.340 -0.095 0.000 0.232 53 R C 1.955 178.265 176.300 0.016 0.000 1.126 53 R CA 3.001 59.066 56.100 -0.059 0.000 0.963 53 R CB -0.235 29.973 30.300 -0.154 0.000 0.858 53 R HN -0.748 7.452 8.270 0.027 0.087 0.435 54 A N -0.881 122.048 122.820 0.182 0.000 1.877 54 A HA -0.275 4.319 4.320 0.456 0.000 0.216 54 A C 2.066 179.727 177.584 0.128 0.000 1.186 54 A CA 3.095 55.279 52.037 0.245 0.000 0.620 54 A CB -0.990 18.099 19.000 0.148 0.000 0.822 54 A HN 0.228 8.411 8.150 0.175 0.072 0.443 55 E N -1.703 118.550 120.200 0.087 0.000 2.070 55 E HA -0.522 3.881 4.350 0.088 0.000 0.197 55 E C 2.509 179.171 176.600 0.103 0.000 1.004 55 E CA 3.271 59.721 56.400 0.083 0.000 0.805 55 E CB -0.314 29.421 29.700 0.058 0.000 0.744 55 E HN 0.420 8.710 8.360 0.075 0.116 0.451 56 Q N -0.818 119.027 119.800 0.075 0.000 2.084 56 Q HA -0.299 4.082 4.340 0.067 0.000 0.202 56 Q C 2.666 178.744 176.000 0.130 0.000 0.978 56 Q CA 2.933 58.777 55.803 0.068 0.000 0.844 56 Q CB -0.453 28.291 28.738 0.008 0.000 0.898 56 Q HN -0.345 7.949 8.270 0.051 0.007 0.426 57 E N -0.950 119.355 120.200 0.175 0.000 2.107 57 E HA -0.215 4.322 4.350 0.311 0.000 0.191 57 E C 2.702 179.645 176.600 0.571 0.000 0.982 57 E CA 2.371 58.995 56.400 0.373 0.000 0.809 57 E CB -0.314 29.645 29.700 0.430 0.000 0.756 57 E HN -0.530 7.902 8.360 0.120 0.000 0.459 58 V N -0.007 120.161 119.914 0.423 0.000 2.343 58 V HA -0.452 4.108 4.120 0.733 0.000 0.247 58 V C 2.064 178.392 176.094 0.390 0.000 1.051 58 V CA 3.816 66.394 62.300 0.463 0.000 1.036 58 V CB -0.867 31.114 31.823 0.263 0.000 0.654 58 V HN 0.438 8.797 8.190 0.281 0.000 0.451 59 R N -1.689 118.963 120.500 0.254 0.000 2.189 59 R HA -0.238 4.211 4.340 0.182 0.000 0.218 59 R C 2.174 178.571 176.300 0.161 0.000 1.074 59 R CA 2.961 59.170 56.100 0.181 0.000 0.991 59 R CB -0.573 29.799 30.300 0.119 0.000 0.883 59 R HN 0.209 8.611 8.270 0.219 0.000 0.457 60 D N 0.187 120.704 120.400 0.195 0.000 2.097 60 D HA -0.285 4.407 4.640 0.087 0.000 0.195 60 D C 1.603 177.986 176.300 0.138 0.000 0.989 60 D CA 3.486 57.573 54.000 0.146 0.000 0.827 60 D CB -0.078 40.817 40.800 0.159 0.000 0.966 60 D HN -0.274 8.120 8.370 0.232 0.115 0.456 61 F N -0.653 119.338 119.950 0.068 0.000 2.186 61 F HA -0.318 4.154 4.527 -0.092 0.000 0.299 61 F C 0.821 176.646 175.800 0.043 0.000 1.090 61 F CA 3.014 61.012 58.000 -0.002 0.000 1.307 61 F CB 0.380 39.387 39.000 0.012 0.000 1.019 61 F HN -0.476 8.012 8.300 0.439 0.076 0.489 62 S N -1.759 114.000 115.700 0.098 0.000 2.399 62 S HA -0.297 4.134 4.470 -0.064 0.000 0.231 62 S C 2.185 176.742 174.600 -0.071 0.000 1.022 62 S CA 3.456 61.659 58.200 0.005 0.000 0.983 62 S CB -0.399 62.869 63.200 0.114 0.000 0.803 62 S HN -0.170 8.208 8.310 0.268 0.093 0.480 63 D N 1.271 121.645 120.400 -0.043 0.000 2.219 63 D HA -0.162 4.457 4.640 -0.036 0.000 0.205 63 D C 1.164 177.401 176.300 -0.105 0.000 0.970 63 D CA 2.328 56.298 54.000 -0.050 0.000 0.851 63 D CB 0.260 41.050 40.800 -0.016 0.000 0.943 63 D HN -0.242 8.004 8.370 0.007 0.128 0.488 64 R N -2.446 117.943 120.500 -0.184 0.000 2.307 64 R HA -0.068 4.182 4.340 -0.149 0.000 0.199 64 R C -0.569 175.564 176.300 -0.277 0.000 1.000 64 R CA 0.634 56.596 56.100 -0.230 0.000 1.023 64 R CB 0.275 30.403 30.300 -0.287 0.000 0.908 64 R HN -0.484 7.513 8.270 -0.203 0.152 0.473 65 L N 0.000 121.048 121.223 -0.291 0.000 0.000 65 L HA 0.000 4.193 4.340 -0.245 0.000 0.000 65 L CA 0.000 54.700 54.840 -0.232 0.000 0.000 65 L CB 0.000 41.918 42.059 -0.235 0.000 0.000 65 L HN 0.000 7.869 8.230 -0.269 0.199 0.000