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 1sso_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATVKFKYKGE EKQVDISKIK KVWRVGKMIS FTYDEGGGKT GRGAVSEKDA DATA SEQUENCE PKELLQMLEK QK 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 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 T N -0.555 113.977 114.554 -0.038 0.000 2.900 2 T HA 0.204 4.518 4.350 -0.061 0.000 0.303 2 T C -1.640 173.021 174.700 -0.065 0.000 1.142 2 T CA -0.701 61.361 62.100 -0.064 0.000 1.007 2 T CB 2.421 71.235 68.868 -0.089 0.000 1.156 2 T HN -0.064 8.156 8.240 -0.034 0.000 0.490 3 V N 4.077 123.939 119.914 -0.087 0.000 2.513 3 V HA 0.243 4.356 4.120 -0.012 0.000 0.299 3 V C -2.393 173.574 176.094 -0.211 0.000 1.035 3 V CA -2.176 60.098 62.300 -0.043 0.000 0.889 3 V CB 2.713 34.587 31.823 0.086 0.000 0.988 3 V HN 0.239 8.361 8.190 -0.113 0.000 0.440 4 K N 6.914 127.213 120.400 -0.167 0.000 2.270 4 K HA 0.402 4.398 4.320 -0.739 -0.120 0.255 4 K C -1.790 174.735 176.600 -0.124 0.000 0.936 4 K CA -1.575 54.493 56.287 -0.364 0.000 0.809 4 K CB 2.384 34.759 32.500 -0.209 0.000 1.131 4 K HN 0.082 8.306 8.250 -0.043 0.000 0.427 5 F N 0.230 120.186 119.950 0.010 0.000 2.355 5 F HA 0.260 4.785 4.527 -0.002 0.000 0.340 5 F C -0.411 175.354 175.800 -0.057 0.000 1.067 5 F CA -2.892 55.111 58.000 0.004 0.000 1.116 5 F CB 1.604 40.660 39.000 0.093 0.000 1.582 5 F HN -0.693 6.923 8.300 -0.948 0.115 0.512 6 K N -0.211 120.221 120.400 0.053 0.000 2.762 6 K HA 0.140 4.605 4.320 0.035 -0.124 0.272 6 K C -1.793 174.700 176.600 -0.177 0.000 1.093 6 K CA 0.160 56.424 56.287 -0.037 0.000 1.048 6 K CB 1.667 34.135 32.500 -0.053 0.000 1.304 6 K HN 0.175 8.389 8.250 -0.059 0.000 0.511 7 Y N 4.123 124.482 120.300 0.099 0.000 2.388 7 Y HA 0.079 4.666 4.550 0.062 0.000 0.328 7 Y C 0.282 176.211 175.900 0.050 0.000 0.963 7 Y CA -1.251 56.893 58.100 0.075 0.000 1.240 7 Y CB 1.107 39.624 38.460 0.094 0.000 1.118 7 Y HN -0.020 8.289 8.280 0.220 0.102 0.484 8 K N 4.868 125.371 120.400 0.172 0.000 3.244 8 K HA -0.395 3.973 4.320 0.080 0.000 0.270 8 K C 0.121 176.768 176.600 0.080 0.000 1.016 8 K CA 0.115 56.468 56.287 0.110 0.000 0.754 8 K CB -0.571 31.999 32.500 0.117 0.000 1.326 8 K HN 0.775 9.105 8.250 0.134 0.000 0.465 9 G N -3.394 105.441 108.800 0.058 0.000 2.198 9 G HA2 -0.315 3.660 3.960 0.025 0.000 0.260 9 G HA3 -0.315 3.665 3.960 0.033 0.000 0.260 9 G C -1.132 173.798 174.900 0.049 0.000 1.025 9 G CA -0.109 45.014 45.100 0.039 0.000 0.769 9 G HN -0.049 8.269 8.290 0.048 0.000 0.507 10 E N -0.118 120.130 120.200 0.080 0.000 2.546 10 E HA 0.195 4.577 4.350 0.055 0.000 0.227 10 E C -1.265 175.384 176.600 0.083 0.000 1.009 10 E CA -1.737 54.715 56.400 0.087 0.000 0.813 10 E CB 0.515 30.293 29.700 0.131 0.000 1.269 10 E HN 0.102 8.388 8.360 0.102 0.136 0.432 11 E N 4.636 124.853 120.200 0.027 0.000 2.383 11 E HA -0.144 4.451 4.350 0.003 -0.243 0.257 11 E C -0.265 176.299 176.600 -0.060 0.000 1.079 11 E CA 0.849 57.241 56.400 -0.014 0.000 0.934 11 E CB 0.241 29.917 29.700 -0.040 0.000 0.978 11 E HN 0.279 8.649 8.360 0.016 0.000 0.462 12 K N 4.242 124.584 120.400 -0.097 0.000 2.127 12 K HA 0.105 4.335 4.320 -0.150 0.000 0.240 12 K C -1.468 174.781 176.600 -0.586 0.000 1.024 12 K CA -0.797 55.332 56.287 -0.264 0.000 0.918 12 K CB 1.587 34.026 32.500 -0.102 0.000 1.108 12 K HN 0.196 8.313 8.250 -0.018 0.122 0.485 13 Q N -1.118 118.301 119.800 -0.635 0.000 2.295 13 Q HA 0.349 4.434 4.340 -0.674 -0.149 0.268 13 Q C -1.529 174.147 176.000 -0.541 0.000 1.010 13 Q CA -0.780 54.677 55.803 -0.577 0.000 0.856 13 Q CB 3.124 31.677 28.738 -0.308 0.000 1.349 13 Q HN 0.077 8.043 8.270 -0.508 0.000 0.412 14 V N 5.849 125.462 119.914 -0.501 0.000 2.711 14 V HA 0.182 4.145 4.120 -0.262 0.000 0.304 14 V C -1.704 174.275 176.094 -0.192 0.000 1.097 14 V CA -1.613 60.499 62.300 -0.314 0.000 0.906 14 V CB 3.421 35.065 31.823 -0.300 0.000 1.015 14 V HN 0.538 8.419 8.190 -0.514 0.000 0.427 15 D N 5.989 126.314 120.400 -0.124 0.000 2.423 15 D HA -0.047 4.543 4.640 -0.083 0.000 0.238 15 D C 0.714 176.980 176.300 -0.057 0.000 1.142 15 D CA 1.367 55.320 54.000 -0.078 0.000 0.884 15 D CB 0.964 41.733 40.800 -0.051 0.000 1.199 15 D HN 0.226 8.526 8.370 -0.116 0.000 0.438 16 I N 3.684 124.230 120.570 -0.039 0.000 2.361 16 I HA -0.364 3.791 4.170 -0.026 0.000 0.251 16 I C 0.605 176.722 176.117 -0.001 0.000 1.133 16 I CA 2.843 64.133 61.300 -0.018 0.000 1.413 16 I CB 0.403 38.400 38.000 -0.004 0.000 1.073 16 I HN -0.100 8.087 8.210 -0.039 0.000 0.424 17 S N -1.449 114.251 115.700 -0.001 0.000 2.387 17 S HA -0.317 4.164 4.470 0.018 0.000 0.226 17 S C 0.759 175.371 174.600 0.020 0.000 1.026 17 S CA 2.894 61.100 58.200 0.011 0.000 0.972 17 S CB 0.044 63.247 63.200 0.006 0.000 0.814 17 S HN 0.236 8.517 8.310 -0.010 0.022 0.477 18 K N -0.146 120.263 120.400 0.013 0.000 2.147 18 K HA -0.164 4.180 4.320 0.041 0.000 0.205 18 K C 0.111 176.751 176.600 0.068 0.000 1.049 18 K CA 2.236 58.545 56.287 0.036 0.000 0.936 18 K CB 0.226 32.738 32.500 0.021 0.000 0.722 18 K HN -0.351 7.803 8.250 -0.003 0.094 0.446 19 I N -2.443 118.155 120.570 0.047 0.000 3.112 19 I HA -0.458 3.784 4.170 0.119 0.000 0.284 19 I C -0.153 176.016 176.117 0.087 0.000 1.227 19 I CA 2.307 63.647 61.300 0.066 0.000 1.369 19 I CB 0.239 38.235 38.000 -0.006 0.000 1.376 19 I HN -0.765 7.437 8.210 0.014 0.017 0.608 20 K N 1.805 122.276 120.400 0.119 0.000 2.469 20 K HA 0.122 4.496 4.320 0.090 0.000 0.228 20 K C 0.069 176.762 176.600 0.154 0.000 1.266 20 K CA 0.215 56.572 56.287 0.117 0.000 0.775 20 K CB 2.393 34.958 32.500 0.108 0.000 1.582 20 K HN -0.048 8.289 8.250 0.144 0.000 0.415 21 K N -0.416 120.125 120.400 0.236 0.000 2.281 21 K HA 0.188 4.648 4.320 0.234 0.000 0.242 21 K C -2.204 174.681 176.600 0.475 0.000 0.971 21 K CA -1.153 55.324 56.287 0.317 0.000 0.834 21 K CB 3.127 35.804 32.500 0.296 0.000 1.181 21 K HN -0.478 7.928 8.250 0.259 0.000 0.435 22 V N -0.214 119.991 119.914 0.486 0.000 2.655 22 V HA 0.387 4.806 4.120 0.269 -0.137 0.301 22 V C -1.802 174.547 176.094 0.424 0.000 1.082 22 V CA -1.779 60.750 62.300 0.382 0.000 0.899 22 V CB 2.361 34.343 31.823 0.264 0.000 1.014 22 V HN 0.186 8.623 8.190 0.412 0.000 0.429 23 W N 3.166 124.492 121.300 0.043 0.000 2.968 23 W HA 0.546 5.217 4.660 0.019 0.000 0.337 23 W C -2.319 174.182 176.519 -0.030 0.000 1.060 23 W CA -1.904 55.445 57.345 0.007 0.000 1.240 23 W CB 2.195 31.656 29.460 0.001 0.000 1.370 23 W HN 0.105 7.985 8.180 -0.500 0.000 0.459 24 R N 4.209 124.692 120.500 -0.029 0.000 2.267 24 R HA -0.036 4.144 4.340 -0.268 0.000 0.319 24 R C -1.281 175.006 176.300 -0.023 0.000 1.067 24 R CA -0.091 55.938 56.100 -0.118 0.000 0.936 24 R CB 0.235 30.502 30.300 -0.055 0.000 1.006 24 R HN 0.162 8.475 8.270 0.073 0.000 0.452 25 V N 5.743 125.612 119.914 -0.074 0.000 2.347 25 V HA 0.079 4.254 4.120 0.092 0.000 0.280 25 V C 0.533 176.621 176.094 -0.010 0.000 1.021 25 V CA -0.979 61.337 62.300 0.026 0.000 0.847 25 V CB -0.328 31.528 31.823 0.056 0.000 0.990 25 V HN -0.181 7.894 8.190 -0.192 0.000 0.444 26 G N 7.651 116.456 108.800 0.010 0.000 2.846 26 G HA2 -0.496 3.467 3.960 0.005 0.000 0.317 26 G HA3 -0.496 3.460 3.960 -0.006 0.000 0.317 26 G C 0.622 175.512 174.900 -0.017 0.000 1.210 26 G CA 1.659 46.757 45.100 -0.003 0.000 0.972 26 G HN 0.430 8.738 8.290 0.030 0.000 0.567 27 K N 2.233 122.614 120.400 -0.032 0.000 2.403 27 K HA 0.181 4.483 4.320 -0.031 0.000 0.199 27 K C 0.855 177.416 176.600 -0.065 0.000 1.199 27 K CA -0.308 55.956 56.287 -0.039 0.000 0.924 27 K CB 1.291 33.772 32.500 -0.032 0.000 1.137 27 K HN -0.248 7.981 8.250 -0.035 0.000 0.510 28 M N -0.843 118.706 119.600 -0.086 0.000 1.878 28 M HA 0.031 4.438 4.480 -0.121 0.000 0.236 28 M C -0.663 175.522 176.300 -0.192 0.000 1.315 28 M CA 1.064 56.284 55.300 -0.134 0.000 0.986 28 M CB 1.370 33.884 32.600 -0.144 0.000 1.324 28 M HN -0.490 7.756 8.290 -0.073 0.000 0.474 29 I N -3.200 117.197 120.570 -0.289 0.000 2.619 29 I HA 0.179 4.115 4.170 -0.390 0.000 0.292 29 I C -2.089 173.575 176.117 -0.755 0.000 1.100 29 I CA -0.547 60.501 61.300 -0.422 0.000 1.043 29 I CB 3.529 41.353 38.000 -0.293 0.000 1.239 29 I HN -0.192 7.844 8.210 -0.291 0.000 0.420 30 S N 2.910 117.984 115.700 -1.044 0.000 2.671 30 S HA 0.894 4.591 4.470 -1.512 -0.133 0.299 30 S C -1.391 172.201 174.600 -1.680 0.000 1.116 30 S CA -1.552 55.788 58.200 -1.434 0.000 0.912 30 S CB 3.254 65.777 63.200 -1.129 0.000 1.130 30 S HN -0.285 7.427 8.310 -0.996 0.000 0.501 31 F N -4.633 114.806 119.950 -0.852 0.000 3.122 31 F HA 0.362 4.543 4.527 -0.675 -0.059 0.325 31 F C -2.553 173.198 175.800 -0.083 0.000 1.162 31 F CA -1.654 56.058 58.000 -0.479 0.000 0.876 31 F CB 1.216 40.122 39.000 -0.157 0.000 1.429 31 F HN 0.425 8.121 8.300 -1.007 0.000 0.484 32 T N -1.632 113.184 114.554 0.437 0.000 2.930 32 T HA 0.364 4.725 4.350 0.017 0.000 0.313 32 T C -1.613 173.132 174.700 0.075 0.000 1.019 32 T CA -1.221 60.984 62.100 0.174 0.000 1.004 32 T CB 0.754 69.750 68.868 0.213 0.000 0.987 32 T HN -0.028 8.489 8.240 0.462 0.000 0.456 33 Y N 2.142 122.502 120.300 0.101 0.000 2.387 33 Y HA 0.376 4.940 4.550 0.024 0.000 0.336 33 Y C -2.024 173.911 175.900 0.058 0.000 1.067 33 Y CA -3.484 54.638 58.100 0.037 0.000 1.114 33 Y CB 1.816 40.273 38.460 -0.006 0.000 1.208 33 Y HN -0.047 7.720 8.280 -0.855 0.000 0.458 34 D N 2.629 123.157 120.400 0.213 0.000 2.338 34 D HA 0.003 4.688 4.640 0.074 0.000 0.255 34 D C -0.013 176.422 176.300 0.226 0.000 1.237 34 D CA 0.488 54.574 54.000 0.144 0.000 0.883 34 D CB 0.626 41.482 40.800 0.093 0.000 1.087 34 D HN 0.001 8.492 8.370 0.201 0.000 0.485 35 E N 5.795 126.131 120.200 0.226 0.000 2.051 35 E HA -0.216 4.313 4.350 0.298 0.000 0.192 35 E C 0.885 177.558 176.600 0.122 0.000 0.991 35 E CA 1.468 58.004 56.400 0.228 0.000 0.799 35 E CB 0.551 30.369 29.700 0.197 0.000 0.748 35 E HN 0.426 8.874 8.360 0.147 0.000 0.449 36 G N -3.153 105.699 108.800 0.087 0.000 2.414 36 G HA2 -0.150 3.840 3.960 0.051 0.000 0.191 36 G HA3 -0.150 3.841 3.960 0.053 0.000 0.191 36 G C -0.833 174.093 174.900 0.043 0.000 1.082 36 G CA -0.124 45.010 45.100 0.057 0.000 0.785 36 G HN -0.202 8.138 8.290 0.084 0.000 0.484 37 G N -1.457 107.367 108.800 0.040 0.000 2.625 37 G HA2 0.117 4.092 3.960 0.026 0.000 0.215 37 G HA3 0.117 4.095 3.960 0.031 0.000 0.215 37 G C -0.370 174.544 174.900 0.023 0.000 1.465 37 G CA 1.258 46.376 45.100 0.030 0.000 0.567 37 G HN -0.113 8.203 8.290 0.044 0.000 1.088 38 G N -0.264 108.549 108.800 0.022 0.000 3.758 38 G HA2 -0.204 3.765 3.960 0.015 0.000 0.206 38 G HA3 -0.204 3.763 3.960 0.012 0.000 0.206 38 G C -0.746 174.160 174.900 0.010 0.000 0.946 38 G CA -0.060 45.049 45.100 0.015 0.000 0.885 38 G HN 0.044 8.350 8.290 0.027 0.000 0.392 39 K N 2.385 122.791 120.400 0.009 0.000 2.258 39 K HA 0.174 4.492 4.320 -0.004 0.000 0.284 39 K C -0.666 175.926 176.600 -0.012 0.000 1.051 39 K CA -0.385 55.901 56.287 -0.002 0.000 0.923 39 K CB 0.553 33.053 32.500 -0.001 0.000 1.046 39 K HN -0.276 7.982 8.250 0.014 0.000 0.474 40 T N 3.595 118.133 114.554 -0.027 0.000 2.867 40 T HA -0.150 4.169 4.350 -0.051 0.000 0.297 40 T C 0.502 175.119 174.700 -0.138 0.000 0.989 40 T CA 0.801 62.863 62.100 -0.064 0.000 1.159 40 T CB 0.454 69.293 68.868 -0.048 0.000 0.928 40 T HN 0.095 8.323 8.240 -0.020 0.000 0.538 41 G N 5.050 113.687 108.800 -0.273 0.000 2.807 41 G HA2 0.146 3.982 3.960 -0.207 0.000 0.316 41 G HA3 0.146 3.876 3.960 -0.384 0.000 0.316 41 G C -1.523 172.796 174.900 -0.969 0.000 0.900 41 G CA -0.845 43.976 45.100 -0.464 0.000 1.499 41 G HN 0.152 8.299 8.290 -0.238 0.000 0.484 42 R N 4.612 124.869 120.500 -0.406 0.000 2.827 42 R HA -0.036 4.302 4.340 -0.216 -0.128 0.269 42 R C -0.372 175.858 176.300 -0.116 0.000 1.048 42 R CA 1.201 57.161 56.100 -0.232 0.000 1.173 42 R CB 1.351 31.627 30.300 -0.040 0.000 1.070 42 R HN -0.584 7.551 8.270 -0.226 0.000 0.498 43 G N -3.976 104.872 108.800 0.080 0.000 2.742 43 G HA2 0.337 4.406 3.960 0.181 0.000 0.296 43 G HA3 0.337 4.622 3.960 0.541 0.000 0.296 43 G C -3.174 171.568 174.900 -0.263 0.000 1.436 43 G CA 0.130 45.346 45.100 0.194 0.000 0.928 43 G HN -0.311 8.009 8.290 0.049 0.000 0.520 44 A N 3.709 126.436 122.820 -0.156 0.000 2.536 44 A HA 0.639 4.660 4.320 -0.685 -0.113 0.329 44 A C -1.394 175.958 177.584 -0.388 0.000 1.321 44 A CA -1.104 50.716 52.037 -0.363 0.000 0.804 44 A CB 1.084 20.020 19.000 -0.107 0.000 1.126 44 A HN -0.143 8.131 8.150 0.206 0.000 0.480 45 V N 2.143 121.694 119.914 -0.605 0.000 3.036 45 V HA 0.189 4.145 4.120 -0.272 0.000 0.308 45 V C -1.554 174.388 176.094 -0.252 0.000 1.070 45 V CA -1.677 60.441 62.300 -0.303 0.000 1.056 45 V CB 3.148 34.971 31.823 0.001 0.000 1.084 45 V HN -0.418 7.128 8.190 -1.073 0.000 0.471 46 S N 2.984 118.593 115.700 -0.152 0.000 2.686 46 S HA 0.095 4.477 4.470 -0.147 0.000 0.270 46 S C 0.587 175.139 174.600 -0.080 0.000 1.194 46 S CA -0.223 57.904 58.200 -0.123 0.000 0.990 46 S CB 1.524 64.666 63.200 -0.098 0.000 1.029 46 S HN 0.308 8.552 8.310 -0.110 0.000 0.560 47 E N 2.506 122.666 120.200 -0.067 0.000 2.122 47 E HA -0.184 4.141 4.350 -0.041 0.000 0.190 47 E C 0.543 177.131 176.600 -0.019 0.000 0.977 47 E CA 2.621 58.996 56.400 -0.042 0.000 0.820 47 E CB -0.074 29.602 29.700 -0.040 0.000 0.770 47 E HN 0.409 8.727 8.360 -0.071 0.000 0.462 48 K N -2.727 117.660 120.400 -0.022 0.000 2.155 48 K HA -0.119 4.197 4.320 -0.008 0.000 0.203 48 K C 0.712 177.310 176.600 -0.003 0.000 1.052 48 K CA 1.697 57.977 56.287 -0.012 0.000 0.948 48 K CB 0.123 32.613 32.500 -0.017 0.000 0.728 48 K HN -0.332 7.899 8.250 -0.033 0.000 0.448 49 D N -2.895 117.504 120.400 -0.003 0.000 2.224 49 D HA -0.083 4.562 4.640 0.009 0.000 0.205 49 D C -0.405 175.925 176.300 0.052 0.000 0.965 49 D CA 1.501 55.513 54.000 0.018 0.000 0.852 49 D CB 0.335 41.147 40.800 0.021 0.000 0.947 49 D HN -0.343 8.017 8.370 -0.017 0.000 0.494 50 A N 0.589 123.445 122.820 0.059 0.000 2.462 50 A HA 0.063 4.468 4.320 0.143 0.000 0.243 50 A C -2.182 175.435 177.584 0.054 0.000 1.076 50 A CA -1.697 50.395 52.037 0.091 0.000 0.773 50 A CB -0.306 18.744 19.000 0.084 0.000 1.010 50 A HN -0.814 7.243 8.150 0.033 0.113 0.493 51 P HA 0.042 4.473 4.420 0.019 0.000 0.291 51 P C -0.222 177.095 177.300 0.028 0.000 1.287 51 P CA -0.656 62.461 63.100 0.030 0.000 0.767 51 P CB 0.876 32.590 31.700 0.024 0.000 1.290 52 K N -1.738 118.673 120.400 0.020 0.000 2.323 52 K HA -0.034 4.297 4.320 0.018 0.000 0.197 52 K C 0.526 177.139 176.600 0.022 0.000 1.043 52 K CA 1.722 58.020 56.287 0.018 0.000 0.997 52 K CB 0.382 32.889 32.500 0.012 0.000 0.807 52 K HN 0.157 8.416 8.250 0.015 0.000 0.497 53 E N -2.075 118.139 120.200 0.023 0.000 2.336 53 E HA 0.035 4.399 4.350 0.024 0.000 0.214 53 E C -0.262 176.360 176.600 0.036 0.000 1.144 53 E CA -0.201 56.215 56.400 0.025 0.000 1.294 53 E CB -0.725 28.986 29.700 0.018 0.000 1.263 53 E HN -0.048 8.324 8.360 0.020 0.000 0.439 54 L N -1.754 119.497 121.223 0.046 0.000 2.445 54 L HA 0.035 4.416 4.340 0.068 0.000 0.207 54 L C 0.990 177.900 176.870 0.067 0.000 1.053 54 L CA 1.829 56.710 54.840 0.068 0.000 0.841 54 L CB 0.933 43.046 42.059 0.091 0.000 1.074 54 L HN -0.253 7.905 8.230 0.041 0.096 0.479 55 L N -1.683 119.571 121.223 0.052 0.000 2.349 55 L HA -0.409 3.962 4.340 0.053 0.000 0.220 55 L C 1.832 178.731 176.870 0.048 0.000 1.130 55 L CA 2.372 57.240 54.840 0.047 0.000 0.791 55 L CB -0.735 41.343 42.059 0.033 0.000 0.918 55 L HN -0.244 8.013 8.230 0.045 0.000 0.444 56 Q N -1.641 118.186 119.800 0.044 0.000 2.096 56 Q HA -0.433 3.928 4.340 0.035 0.000 0.208 56 Q C 2.605 178.634 176.000 0.048 0.000 0.993 56 Q CA 3.096 58.923 55.803 0.040 0.000 0.862 56 Q CB -0.638 28.121 28.738 0.036 0.000 0.915 56 Q HN 0.017 8.261 8.270 0.043 0.051 0.416 57 M N -1.153 118.483 119.600 0.060 0.000 2.159 57 M HA -0.289 4.227 4.480 0.060 0.000 0.263 57 M C 2.536 178.882 176.300 0.076 0.000 1.063 57 M CA 3.390 58.732 55.300 0.070 0.000 1.110 57 M CB -0.146 32.507 32.600 0.088 0.000 1.374 57 M HN -0.640 7.688 8.290 0.063 0.000 0.411 58 L N -2.227 119.045 121.223 0.080 0.000 2.191 58 L HA -0.182 4.219 4.340 0.102 0.000 0.212 58 L C 0.575 177.482 176.870 0.062 0.000 1.103 58 L CA 2.547 57.437 54.840 0.083 0.000 0.769 58 L CB 0.391 42.497 42.059 0.078 0.000 0.908 58 L HN -0.591 7.585 8.230 0.078 0.100 0.438 59 E N -3.809 116.421 120.200 0.050 0.000 2.736 59 E HA 0.094 4.467 4.350 0.039 0.000 0.208 59 E C -1.544 175.077 176.600 0.035 0.000 0.996 59 E CA -0.802 55.621 56.400 0.039 0.000 1.104 59 E CB 0.466 30.186 29.700 0.033 0.000 1.111 59 E HN -0.568 7.671 8.360 0.051 0.152 0.455 60 K N 0.225 120.649 120.400 0.040 0.000 2.299 60 K HA 0.202 4.540 4.320 0.030 0.000 0.268 60 K C -0.752 175.867 176.600 0.031 0.000 1.075 60 K CA -1.334 54.974 56.287 0.034 0.000 0.936 60 K CB -0.441 32.082 32.500 0.039 0.000 1.228 60 K HN -0.665 7.458 8.250 0.047 0.156 0.454 61 Q N 2.942 122.757 119.800 0.025 0.000 2.316 61 Q HA 0.148 4.502 4.340 0.023 0.000 0.264 61 Q C 0.253 176.264 176.000 0.018 0.000 0.987 61 Q CA -0.348 55.468 55.803 0.022 0.000 0.852 61 Q CB 1.297 30.047 28.738 0.019 0.000 1.287 61 Q HN 0.209 8.493 8.270 0.024 0.000 0.448 62 K N 0.000 120.410 120.400 0.017 0.000 0.000 62 K HA 0.000 4.329 4.320 0.015 0.000 0.000 62 K CA 0.000 56.296 56.287 0.015 0.000 0.000 62 K CB 0.000 32.509 32.500 0.014 0.000 0.000 62 K HN 0.000 8.261 8.250 0.018 0.000 0.000