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 1bbx_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATVKFKYKGE EKQVDISKIK KVWRVGKMIS FTYDEGGGKT GRGAVSEKDA DATA SEQUENCE PKELLQMLEK QKK 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 4.316 4.320 -0.006 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N 0.024 114.582 114.554 0.007 0.000 3.039 2 T HA 0.157 4.503 4.350 -0.006 0.000 0.250 2 T C -0.984 173.690 174.700 -0.044 0.000 1.052 2 T CA 2.210 64.308 62.100 -0.002 0.000 1.125 2 T CB 2.426 71.313 68.868 0.030 0.000 0.908 2 T HN 0.314 8.468 8.240 0.022 0.100 0.473 3 V N -1.196 118.681 119.914 -0.061 0.000 3.188 3 V HA 0.288 4.313 4.120 -0.157 0.000 0.305 3 V C -3.130 172.888 176.094 -0.126 0.000 1.232 3 V CA -3.122 59.078 62.300 -0.168 0.000 1.043 3 V CB 2.215 33.818 31.823 -0.367 0.000 1.068 3 V HN -0.292 7.886 8.190 -0.020 0.000 0.439 4 K N 0.687 121.017 120.400 -0.116 0.000 2.469 4 K HA 1.016 5.571 4.320 0.071 -0.193 0.268 4 K C -1.409 175.295 176.600 0.173 0.000 1.027 4 K CA -1.801 54.498 56.287 0.019 0.000 0.893 4 K CB 3.982 36.459 32.500 -0.040 0.000 1.460 4 K HN -0.096 8.052 8.250 -0.169 0.000 0.449 5 F N -2.786 117.103 119.950 -0.101 0.000 4.027 5 F HA 0.216 4.708 4.527 -0.058 0.000 0.316 5 F C -2.793 173.030 175.800 0.038 0.000 0.943 5 F CA -0.082 57.894 58.000 -0.039 0.000 0.790 5 F CB 1.079 40.062 39.000 -0.027 0.000 1.770 5 F HN 0.240 8.464 8.300 -0.127 0.000 0.458 6 K N 0.191 120.479 120.400 -0.188 0.000 2.570 6 K HA 0.402 4.588 4.320 -0.579 -0.213 0.256 6 K C -2.231 174.494 176.600 0.209 0.000 0.939 6 K CA 0.009 56.148 56.287 -0.248 0.000 0.833 6 K CB 3.246 35.692 32.500 -0.090 0.000 1.318 6 K HN 0.030 8.607 8.250 0.544 0.000 0.433 7 Y N 4.956 125.304 120.300 0.079 0.000 2.425 7 Y HA 0.189 4.883 4.550 0.239 0.000 0.344 7 Y C -0.183 175.787 175.900 0.115 0.000 0.969 7 Y CA -0.249 57.991 58.100 0.234 0.000 1.052 7 Y CB 2.805 41.537 38.460 0.453 0.000 1.215 7 Y HN 0.126 8.468 8.280 0.102 0.000 0.451 8 K N 6.870 126.868 120.400 -0.670 0.000 8.623 8 K HA -0.470 3.568 4.320 -0.470 0.000 0.494 8 K C -0.385 176.122 176.600 -0.154 0.000 0.366 8 K CA 1.739 57.761 56.287 -0.442 0.000 1.954 8 K CB -0.573 31.738 32.500 -0.314 0.000 0.699 8 K HN 0.812 8.594 8.250 -0.780 0.000 0.968 9 G N -1.347 107.415 108.800 -0.063 0.000 4.783 9 G HA2 0.032 3.966 3.960 -0.044 0.000 0.225 9 G HA3 0.032 3.972 3.960 -0.035 0.000 0.225 9 G C -1.737 173.152 174.900 -0.018 0.000 1.572 9 G CA -0.057 45.021 45.100 -0.037 0.000 1.037 9 G HN 0.240 8.442 8.290 -0.015 0.079 0.487 10 E N -0.200 119.993 120.200 -0.012 0.000 2.290 10 E HA 0.260 4.590 4.350 -0.034 0.000 0.274 10 E C -1.268 175.254 176.600 -0.129 0.000 0.889 10 E CA -1.148 55.233 56.400 -0.032 0.000 0.760 10 E CB 2.946 32.663 29.700 0.027 0.000 1.206 10 E HN -0.596 7.766 8.360 0.002 0.000 0.419 11 E N 4.507 124.617 120.200 -0.150 0.000 2.366 11 E HA 0.300 4.617 4.350 -0.373 -0.191 0.266 11 E C -0.477 175.942 176.600 -0.302 0.000 1.051 11 E CA 0.229 56.471 56.400 -0.262 0.000 0.884 11 E CB 1.187 30.793 29.700 -0.155 0.000 1.006 11 E HN 0.239 8.542 8.360 -0.096 0.000 0.417 12 K N 0.812 120.905 120.400 -0.511 0.000 2.546 12 K HA 0.222 4.473 4.320 -0.115 0.000 0.264 12 K C -2.612 173.866 176.600 -0.203 0.000 0.937 12 K CA -1.544 54.566 56.287 -0.296 0.000 0.833 12 K CB 3.859 36.238 32.500 -0.203 0.000 1.378 12 K HN -0.026 7.798 8.250 -0.709 0.000 0.432 13 Q N 0.972 120.699 119.800 -0.121 0.000 2.377 13 Q HA 0.706 5.183 4.340 -0.052 -0.169 0.279 13 Q C -2.144 173.797 176.000 -0.098 0.000 1.049 13 Q CA -1.335 54.414 55.803 -0.091 0.000 0.825 13 Q CB 3.942 32.649 28.738 -0.052 0.000 1.401 13 Q HN 0.124 8.352 8.270 -0.070 0.000 0.404 14 V N 1.854 121.735 119.914 -0.056 0.000 3.012 14 V HA 0.370 4.526 4.120 0.060 0.000 0.307 14 V C -2.640 173.502 176.094 0.081 0.000 1.166 14 V CA -2.981 59.346 62.300 0.045 0.000 0.974 14 V CB 4.572 36.457 31.823 0.103 0.000 1.040 14 V HN 0.549 8.720 8.190 -0.030 0.000 0.428 15 D N 4.373 124.820 120.400 0.078 0.000 2.411 15 D HA 0.262 4.975 4.640 0.046 -0.046 0.251 15 D C 1.508 177.858 176.300 0.084 0.000 1.201 15 D CA -1.539 52.499 54.000 0.063 0.000 0.996 15 D CB 0.822 41.650 40.800 0.047 0.000 1.101 15 D HN -0.080 8.339 8.370 0.080 0.000 0.504 16 I N -4.111 116.498 120.570 0.065 0.000 2.800 16 I HA -0.247 3.977 4.170 0.089 0.000 0.266 16 I C 0.684 176.840 176.117 0.066 0.000 1.249 16 I CA 2.152 63.494 61.300 0.069 0.000 1.458 16 I CB -1.765 36.263 38.000 0.045 0.000 1.093 16 I HN 0.275 8.514 8.210 0.047 0.000 0.466 17 S N -0.628 115.108 115.700 0.060 0.000 2.603 17 S HA -0.090 4.405 4.470 0.042 0.000 0.229 17 S C 0.598 175.233 174.600 0.058 0.000 0.972 17 S CA 1.874 60.104 58.200 0.051 0.000 0.935 17 S CB -0.238 62.989 63.200 0.044 0.000 0.769 17 S HN 0.131 8.517 8.310 0.058 -0.042 0.536 18 K N -2.069 118.379 120.400 0.081 0.000 2.582 18 K HA 0.275 4.626 4.320 0.052 0.000 0.204 18 K C -2.054 174.597 176.600 0.084 0.000 1.221 18 K CA -0.999 55.337 56.287 0.081 0.000 1.048 18 K CB 2.170 34.742 32.500 0.119 0.000 1.011 18 K HN -0.385 7.829 8.250 0.096 0.093 0.597 19 I N -0.295 120.337 120.570 0.104 0.000 2.460 19 I HA 0.301 4.690 4.170 0.070 -0.177 0.298 19 I C -0.371 175.794 176.117 0.079 0.000 0.989 19 I CA 0.181 61.551 61.300 0.117 0.000 1.173 19 I CB 1.516 39.650 38.000 0.223 0.000 1.338 19 I HN -0.752 7.407 8.210 0.102 0.112 0.456 20 K N 1.814 122.253 120.400 0.065 0.000 3.074 20 K HA 0.069 4.427 4.320 0.062 0.000 0.199 20 K C -0.503 176.142 176.600 0.074 0.000 2.101 20 K CA 0.469 56.791 56.287 0.058 0.000 1.479 20 K CB 2.275 34.795 32.500 0.033 0.000 2.392 20 K HN 0.176 8.457 8.250 0.052 0.000 0.591 21 K N 2.293 122.736 120.400 0.073 0.000 2.273 21 K HA 0.161 4.563 4.320 0.136 0.000 0.287 21 K C -1.606 175.122 176.600 0.213 0.000 1.089 21 K CA -0.605 55.765 56.287 0.139 0.000 0.909 21 K CB -0.024 32.547 32.500 0.119 0.000 1.123 21 K HN -0.041 8.231 8.250 0.037 0.000 0.473 22 V N 0.433 120.487 119.914 0.232 0.000 2.532 22 V HA 0.778 5.175 4.120 0.041 -0.252 0.294 22 V C -1.157 175.053 176.094 0.194 0.000 1.036 22 V CA -2.452 59.937 62.300 0.148 0.000 0.876 22 V CB 1.228 33.111 31.823 0.100 0.000 1.012 22 V HN -0.204 8.110 8.190 0.206 0.000 0.432 23 W N 7.383 128.704 121.300 0.036 0.000 3.154 23 W HA 0.558 5.230 4.660 0.020 0.000 0.454 23 W C -2.032 174.503 176.519 0.026 0.000 1.488 23 W CA -1.476 55.883 57.345 0.023 0.000 1.275 23 W CB 2.042 31.510 29.460 0.014 0.000 2.277 23 W HN 0.273 8.395 8.180 -0.096 0.000 0.683 24 R N -1.474 119.080 120.500 0.089 0.000 2.983 24 R HA -0.066 4.104 4.340 -0.283 0.000 0.290 24 R C -0.707 175.670 176.300 0.129 0.000 1.327 24 R CA -0.199 55.867 56.100 -0.057 0.000 1.062 24 R CB 0.853 31.125 30.300 -0.048 0.000 1.307 24 R HN 0.101 8.630 8.270 0.432 0.000 0.389 25 V N 3.868 123.891 119.914 0.183 0.000 2.214 25 V HA -0.264 3.972 4.120 0.193 0.000 0.247 25 V C 0.652 176.798 176.094 0.087 0.000 1.051 25 V CA 2.521 64.921 62.300 0.166 0.000 1.003 25 V CB 0.058 31.976 31.823 0.158 0.000 0.635 25 V HN 0.292 8.579 8.190 0.162 0.000 0.447 26 G N -3.993 104.839 108.800 0.053 0.000 5.609 26 G HA2 -0.010 3.965 3.960 0.025 0.000 0.195 26 G HA3 -0.010 3.970 3.960 0.033 0.000 0.195 26 G C -0.382 174.525 174.900 0.012 0.000 0.749 26 G CA 0.111 45.229 45.100 0.030 0.000 0.662 26 G HN -0.203 8.117 8.290 0.050 0.000 0.288 27 K N -0.316 120.082 120.400 -0.004 0.000 2.412 27 K HA 0.172 4.488 4.320 -0.006 0.000 0.201 27 K C -0.161 176.414 176.600 -0.042 0.000 1.275 27 K CA 0.233 56.510 56.287 -0.017 0.000 0.910 27 K CB 0.776 33.268 32.500 -0.013 0.000 1.346 27 K HN -0.081 8.162 8.250 -0.011 0.000 0.490 28 M N -9.356 110.201 119.600 -0.072 0.000 1.448 28 M HA 0.100 4.535 4.480 -0.075 0.000 0.569 28 M C -2.642 173.574 176.300 -0.140 0.000 2.224 28 M CA -0.015 55.226 55.300 -0.098 0.000 0.523 28 M CB 0.943 33.476 32.600 -0.112 0.000 4.345 28 M HN -0.812 7.429 8.290 -0.081 0.000 0.599 29 I N -0.627 119.820 120.570 -0.205 0.000 2.649 29 I HA 0.546 4.763 4.170 -0.254 -0.200 0.275 29 I C -0.114 175.761 176.117 -0.403 0.000 1.153 29 I CA -2.022 59.123 61.300 -0.257 0.000 1.069 29 I CB -0.154 37.746 38.000 -0.166 0.000 1.227 29 I HN -0.308 7.774 8.210 -0.213 0.000 0.505 30 S N 7.270 122.534 115.700 -0.726 0.000 2.780 30 S HA -0.085 4.178 4.470 -0.537 -0.114 0.339 30 S C -0.450 173.631 174.600 -0.866 0.000 1.183 30 S CA 1.333 58.940 58.200 -0.988 0.000 1.358 30 S CB -0.840 61.219 63.200 -1.901 0.000 1.167 30 S HN 0.082 7.934 8.310 -0.764 0.000 0.556 31 F N 6.428 126.025 119.950 -0.589 0.000 2.440 31 F HA 0.872 5.414 4.527 -0.257 -0.169 0.328 31 F C -1.654 174.037 175.800 -0.182 0.000 1.070 31 F CA -4.146 53.666 58.000 -0.313 0.000 1.011 31 F CB 3.043 41.919 39.000 -0.206 0.000 1.226 31 F HN 0.535 8.877 8.300 0.177 0.065 0.491 32 T N -2.368 111.858 114.554 -0.547 0.000 2.809 32 T HA 0.535 4.600 4.350 -0.763 -0.172 0.284 32 T C -0.479 173.845 174.700 -0.627 0.000 0.992 32 T CA -2.359 59.370 62.100 -0.619 0.000 0.957 32 T CB 1.644 70.382 68.868 -0.217 0.000 0.942 32 T HN -0.067 8.031 8.240 -0.237 0.000 0.439 33 Y N 0.469 120.299 120.300 -0.783 0.000 2.701 33 Y HA 0.820 5.488 4.550 -0.289 -0.292 0.275 33 Y C -1.171 174.612 175.900 -0.194 0.000 1.133 33 Y CA -1.358 56.498 58.100 -0.407 0.000 1.241 33 Y CB 2.862 41.101 38.460 -0.369 0.000 1.389 33 Y HN -0.063 7.465 8.280 -1.253 0.000 0.486 34 D N -2.592 117.041 120.400 -1.279 0.000 2.804 34 D HA 0.069 4.480 4.640 -0.382 0.000 0.309 34 D C -1.922 173.964 176.300 -0.691 0.000 1.311 34 D CA 0.267 53.897 54.000 -0.616 0.000 0.765 34 D CB 3.404 44.146 40.800 -0.097 0.000 1.293 34 D HN -0.813 5.835 8.370 -2.869 0.000 0.434 35 E N -2.327 117.702 120.200 -0.285 0.000 3.315 35 E HA 0.173 4.439 4.350 -0.140 0.000 0.153 35 E C -0.537 176.033 176.600 -0.050 0.000 0.934 35 E CA -0.281 56.019 56.400 -0.167 0.000 1.426 35 E CB 0.323 29.907 29.700 -0.193 0.000 1.048 35 E HN 0.383 8.631 8.360 -0.186 0.000 0.422 36 G N -0.960 107.833 108.800 -0.012 0.000 2.352 36 G HA2 -0.187 3.794 3.960 0.035 0.000 0.204 36 G HA3 -0.187 3.777 3.960 0.006 0.000 0.204 36 G C -1.028 173.875 174.900 0.004 0.000 1.004 36 G CA -0.037 45.070 45.100 0.012 0.000 0.648 36 G HN -0.291 8.107 8.290 -0.006 -0.111 0.491 37 G N 0.351 109.140 108.800 -0.018 0.000 2.645 37 G HA2 0.281 4.241 3.960 -0.000 0.000 0.208 37 G HA3 0.281 4.230 3.960 -0.018 0.000 0.208 37 G C -1.092 173.793 174.900 -0.024 0.000 1.264 37 G CA 0.548 45.639 45.100 -0.014 0.000 0.586 37 G HN -0.244 7.992 8.290 -0.041 0.029 0.952 38 G N -0.320 108.448 108.800 -0.054 0.000 4.275 38 G HA2 -0.074 4.172 3.960 -0.076 0.000 0.226 38 G HA3 -0.074 3.861 3.960 -0.042 0.000 0.226 38 G C -0.281 174.563 174.900 -0.092 0.000 1.391 38 G CA 0.074 45.134 45.100 -0.066 0.000 1.225 38 G HN -0.067 8.105 8.290 -0.066 0.078 0.627 39 K N 2.212 122.539 120.400 -0.121 0.000 3.141 39 K HA 0.264 4.528 4.320 -0.094 0.000 0.248 39 K C -0.424 176.072 176.600 -0.175 0.000 1.282 39 K CA -3.212 53.002 56.287 -0.122 0.000 1.251 39 K CB -1.613 30.824 32.500 -0.106 0.000 1.533 39 K HN 0.008 8.180 8.250 -0.131 0.000 0.409 40 T N -2.237 112.200 114.554 -0.194 0.000 13.157 40 T HA -0.501 3.716 4.350 -0.222 0.000 0.419 40 T C -0.628 173.806 174.700 -0.444 0.000 1.441 40 T CA 2.688 64.640 62.100 -0.247 0.000 2.364 40 T CB -1.289 67.482 68.868 -0.162 0.000 2.813 40 T HN 0.013 8.080 8.240 -0.160 0.077 0.644 41 G N 3.033 111.593 108.800 -0.399 0.000 2.460 41 G HA2 -0.526 3.204 3.960 -0.384 0.000 0.259 41 G HA3 -0.526 3.186 3.960 -0.741 -0.197 0.259 41 G C -1.043 173.511 174.900 -0.577 0.000 0.959 41 G CA -0.004 44.775 45.100 -0.535 0.000 1.330 41 G HN 0.199 8.281 8.290 -0.276 0.042 0.451 42 R N 3.928 124.227 120.500 -0.334 0.000 2.893 42 R HA -0.124 4.104 4.340 -0.273 -0.051 0.279 42 R C -1.634 174.481 176.300 -0.308 0.000 1.076 42 R CA 1.107 57.064 56.100 -0.238 0.000 1.203 42 R CB 0.910 31.247 30.300 0.062 0.000 1.137 42 R HN 0.012 8.133 8.270 -0.249 0.000 0.541 43 G N -3.908 104.749 108.800 -0.239 0.000 2.404 43 G HA2 0.066 3.970 3.960 -0.094 0.000 0.298 43 G HA3 0.066 3.539 3.960 -0.813 0.000 0.298 43 G C -3.014 171.791 174.900 -0.159 0.000 1.577 43 G CA -0.438 44.481 45.100 -0.300 0.000 0.847 43 G HN -0.685 7.472 8.290 -0.222 0.000 0.598 44 A N 1.150 123.900 122.820 -0.116 0.000 2.260 44 A HA 0.197 4.383 4.320 -0.223 0.000 0.312 44 A C -1.097 176.371 177.584 -0.194 0.000 1.321 44 A CA -1.074 50.882 52.037 -0.136 0.000 0.928 44 A CB 0.582 19.571 19.000 -0.018 0.000 1.158 44 A HN 0.334 8.505 8.150 0.036 0.000 0.542 45 V N 1.161 120.869 119.914 -0.343 0.000 2.313 45 V HA 0.379 4.318 4.120 -0.302 0.000 0.278 45 V C -1.094 174.850 176.094 -0.249 0.000 1.017 45 V CA -1.961 60.096 62.300 -0.406 0.000 0.823 45 V CB 1.091 32.408 31.823 -0.842 0.000 1.010 45 V HN -0.492 7.493 8.190 -0.341 0.000 0.443 46 S N 6.273 121.880 115.700 -0.155 0.000 2.610 46 S HA 0.195 4.599 4.470 -0.111 0.000 0.273 46 S C 1.207 175.745 174.600 -0.104 0.000 1.274 46 S CA -1.699 56.436 58.200 -0.109 0.000 1.023 46 S CB 2.259 65.419 63.200 -0.067 0.000 0.962 46 S HN 0.113 8.674 8.310 -0.124 -0.325 0.523 47 E N 4.916 125.065 120.200 -0.084 0.000 2.253 47 E HA -0.376 3.925 4.350 -0.080 0.000 0.202 47 E C 1.430 177.992 176.600 -0.063 0.000 1.014 47 E CA 3.413 59.770 56.400 -0.071 0.000 0.823 47 E CB -0.512 29.157 29.700 -0.051 0.000 0.736 47 E HN 0.668 8.982 8.360 -0.076 0.000 0.478 48 K N -4.730 115.636 120.400 -0.055 0.000 2.400 48 K HA -0.077 4.218 4.320 -0.041 0.000 0.194 48 K C 0.509 177.078 176.600 -0.050 0.000 1.033 48 K CA 0.614 56.874 56.287 -0.045 0.000 1.021 48 K CB 0.056 32.535 32.500 -0.034 0.000 0.808 48 K HN -0.506 7.677 8.250 -0.055 0.034 0.505 49 D N -0.873 119.487 120.400 -0.066 0.000 2.137 49 D HA -0.059 4.555 4.640 -0.044 0.000 0.202 49 D C 0.193 176.442 176.300 -0.084 0.000 0.970 49 D CA 1.781 55.741 54.000 -0.067 0.000 0.837 49 D CB 0.737 41.487 40.800 -0.082 0.000 0.981 49 D HN 0.055 8.164 8.370 -0.077 0.215 0.475 50 A N -0.565 122.187 122.820 -0.112 0.000 2.304 50 A HA 0.325 4.578 4.320 -0.112 0.000 0.271 50 A C -1.642 175.900 177.584 -0.071 0.000 1.091 50 A CA -2.039 49.933 52.037 -0.110 0.000 0.812 50 A CB -0.110 18.806 19.000 -0.140 0.000 1.056 50 A HN -0.605 7.471 8.150 -0.123 0.000 0.489 51 P HA -0.031 4.366 4.420 -0.038 0.000 0.231 51 P C -0.920 176.357 177.300 -0.037 0.000 1.756 51 P CA -0.220 62.855 63.100 -0.041 0.000 0.990 51 P CB -2.184 29.495 31.700 -0.034 0.000 1.973 52 K N -1.106 119.269 120.400 -0.041 0.000 3.349 52 K HA -0.387 3.912 4.320 -0.035 0.000 0.310 52 K C -0.658 175.922 176.600 -0.034 0.000 1.267 52 K CA 1.732 57.998 56.287 -0.034 0.000 0.920 52 K CB -0.889 31.596 32.500 -0.025 0.000 1.240 52 K HN 0.381 8.537 8.250 -0.046 0.067 0.453 53 E N -3.468 116.707 120.200 -0.042 0.000 2.437 53 E HA 0.020 4.354 4.350 -0.027 0.000 0.195 53 E C -1.176 175.394 176.600 -0.049 0.000 1.029 53 E CA 0.804 57.182 56.400 -0.038 0.000 0.948 53 E CB -0.093 29.586 29.700 -0.035 0.000 1.082 53 E HN 0.065 8.321 8.360 -0.051 0.073 0.456 54 L N -3.263 117.925 121.223 -0.058 0.000 2.598 54 L HA 0.234 4.537 4.340 -0.062 0.000 0.205 54 L C 0.206 177.044 176.870 -0.053 0.000 1.054 54 L CA 1.933 56.732 54.840 -0.069 0.000 0.934 54 L CB 1.362 43.353 42.059 -0.113 0.000 1.704 54 L HN -0.525 7.584 8.230 -0.054 0.088 0.491 55 L N -1.855 119.337 121.223 -0.050 0.000 2.270 55 L HA -0.395 4.061 4.340 -0.040 -0.140 0.217 55 L C 1.552 178.405 176.870 -0.027 0.000 1.107 55 L CA 3.132 57.949 54.840 -0.038 0.000 0.772 55 L CB -1.064 40.974 42.059 -0.034 0.000 0.902 55 L HN -0.065 8.132 8.230 -0.056 0.000 0.439 56 Q N -1.748 118.037 119.800 -0.025 0.000 2.311 56 Q HA -0.269 4.207 4.340 -0.014 -0.145 0.203 56 Q C 1.640 177.632 176.000 -0.013 0.000 0.954 56 Q CA 2.259 58.053 55.803 -0.017 0.000 0.885 56 Q CB -0.172 28.557 28.738 -0.015 0.000 0.963 56 Q HN -0.272 7.932 8.270 -0.030 0.048 0.471 57 M N 0.395 119.984 119.600 -0.017 0.000 2.229 57 M HA -0.272 4.205 4.480 -0.004 0.000 0.264 57 M C 1.456 177.751 176.300 -0.008 0.000 1.063 57 M CA 3.397 58.691 55.300 -0.010 0.000 1.114 57 M CB 0.067 32.658 32.600 -0.014 0.000 1.387 57 M HN 0.371 8.468 8.290 -0.025 0.178 0.420 58 L N -2.282 118.933 121.223 -0.013 0.000 2.509 58 L HA -0.138 4.200 4.340 -0.004 0.000 0.222 58 L C 1.030 177.896 176.870 -0.006 0.000 1.123 58 L CA 1.474 56.308 54.840 -0.009 0.000 0.856 58 L CB -0.118 41.931 42.059 -0.016 0.000 0.985 58 L HN -0.527 7.673 8.230 -0.020 0.018 0.456 59 E N 0.553 120.748 120.200 -0.008 0.000 2.072 59 E HA -0.310 4.179 4.350 -0.006 -0.143 0.191 59 E C 2.531 179.130 176.600 -0.002 0.000 0.985 59 E CA 3.547 59.944 56.400 -0.006 0.000 0.801 59 E CB -0.188 29.508 29.700 -0.007 0.000 0.750 59 E HN -0.338 7.836 8.360 -0.010 0.180 0.452 60 K N -2.956 117.444 120.400 -0.001 0.000 2.356 60 K HA -0.075 4.246 4.320 0.002 0.000 0.195 60 K C 0.956 177.558 176.600 0.004 0.000 1.037 60 K CA 1.622 57.910 56.287 0.002 0.000 1.014 60 K CB 0.312 32.813 32.500 0.003 0.000 0.815 60 K HN -0.685 7.564 8.250 -0.002 0.000 0.507 61 Q N -0.553 119.250 119.800 0.004 0.000 1.952 61 Q HA -0.099 4.247 4.340 0.010 0.000 0.417 61 Q C 1.064 177.069 176.000 0.007 0.000 0.963 61 Q CA 1.147 56.955 55.803 0.008 0.000 0.833 61 Q CB 0.214 28.957 28.738 0.009 0.000 2.051 61 Q HN -0.650 7.466 8.270 0.002 0.156 0.419 62 K N -0.842 119.563 120.400 0.007 0.000 2.442 62 K HA -0.153 4.173 4.320 0.009 0.000 0.198 62 K C 0.036 176.638 176.600 0.004 0.000 1.042 62 K CA -0.047 56.244 56.287 0.007 0.000 0.958 62 K CB 0.277 32.781 32.500 0.007 0.000 0.766 62 K HN -0.126 8.128 8.250 0.007 0.000 0.474 63 K N 0.000 120.401 120.400 0.002 0.000 2.780 63 K HA 0.000 4.486 4.320 -0.001 -0.166 0.191 63 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 63 K CB 0.000 32.501 32.500 0.001 0.000 1.064 63 K HN 0.000 8.107 8.250 0.001 0.144 0.543