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_D 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 0.025 114.583 114.554 0.007 0.000 3.039 2 T HA 0.155 4.502 4.350 -0.006 0.000 0.250 2 T C -0.983 173.690 174.700 -0.044 0.000 1.052 2 T CA 2.220 64.319 62.100 -0.002 0.000 1.125 2 T CB 2.422 71.308 68.868 0.030 0.000 0.908 2 T HN 0.312 8.466 8.240 0.023 0.100 0.473 3 V N -1.195 118.682 119.914 -0.061 0.000 3.188 3 V HA 0.288 4.314 4.120 -0.158 0.000 0.305 3 V C -3.129 172.889 176.094 -0.126 0.000 1.232 3 V CA -3.124 59.075 62.300 -0.168 0.000 1.043 3 V CB 2.215 33.818 31.823 -0.368 0.000 1.068 3 V HN -0.292 7.886 8.190 -0.020 0.000 0.439 4 K N 0.693 121.024 120.400 -0.116 0.000 2.469 4 K HA 1.016 5.570 4.320 0.070 -0.192 0.268 4 K C -1.409 175.295 176.600 0.172 0.000 1.027 4 K CA -1.800 54.498 56.287 0.019 0.000 0.893 4 K CB 3.980 36.456 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 -2.800 117.090 119.950 -0.101 0.000 4.027 5 F HA 0.217 4.709 4.527 -0.058 0.000 0.316 5 F C -2.795 173.028 175.800 0.038 0.000 0.943 5 F CA -0.080 57.897 58.000 -0.039 0.000 0.790 5 F CB 1.081 40.065 39.000 -0.027 0.000 1.770 5 F HN 0.239 8.462 8.300 -0.129 0.000 0.458 6 K N 0.186 120.476 120.400 -0.185 0.000 2.570 6 K HA 0.403 4.589 4.320 -0.578 -0.213 0.256 6 K C -2.231 174.496 176.600 0.212 0.000 0.939 6 K CA 0.003 56.142 56.287 -0.246 0.000 0.833 6 K CB 3.250 35.697 32.500 -0.089 0.000 1.318 6 K HN 0.029 8.607 8.250 0.546 0.000 0.433 7 Y N 4.950 125.298 120.300 0.080 0.000 2.425 7 Y HA 0.189 4.883 4.550 0.240 0.000 0.344 7 Y C -0.181 175.789 175.900 0.116 0.000 0.969 7 Y CA -0.248 57.993 58.100 0.235 0.000 1.052 7 Y CB 2.806 41.538 38.460 0.454 0.000 1.215 7 Y HN 0.126 8.468 8.280 0.104 0.000 0.451 8 K N 6.860 126.859 120.400 -0.669 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 1.740 57.762 56.287 -0.442 0.000 1.954 8 K CB -0.572 31.740 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 -1.350 107.412 108.800 -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 -1.740 173.149 174.900 -0.017 0.000 1.572 9 G CA -0.056 45.022 45.100 -0.037 0.000 1.037 9 G HN 0.240 8.443 8.290 -0.015 0.079 0.487 10 E N -0.206 119.986 120.200 -0.012 0.000 2.290 10 E HA 0.259 4.589 4.350 -0.034 0.000 0.274 10 E C -1.270 175.253 176.600 -0.129 0.000 0.889 10 E CA -1.141 55.240 56.400 -0.031 0.000 0.760 10 E CB 2.949 32.665 29.700 0.027 0.000 1.206 10 E HN -0.595 7.767 8.360 0.003 0.000 0.419 11 E N 4.516 124.626 120.200 -0.150 0.000 2.366 11 E HA 0.301 4.618 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 0.232 56.475 56.400 -0.262 0.000 0.884 11 E CB 1.184 30.791 29.700 -0.155 0.000 1.006 11 E HN 0.240 8.542 8.360 -0.096 0.000 0.417 12 K N 0.824 120.917 120.400 -0.511 0.000 2.546 12 K HA 0.222 4.473 4.320 -0.115 0.000 0.264 12 K C -2.613 173.864 176.600 -0.205 0.000 0.937 12 K CA -1.542 54.567 56.287 -0.297 0.000 0.833 12 K CB 3.862 36.239 32.500 -0.204 0.000 1.378 12 K HN -0.025 7.800 8.250 -0.709 0.000 0.432 13 Q N 0.974 120.701 119.800 -0.121 0.000 2.377 13 Q HA 0.707 5.184 4.340 -0.053 -0.169 0.279 13 Q C -2.143 173.797 176.000 -0.098 0.000 1.049 13 Q CA -1.334 54.415 55.803 -0.091 0.000 0.825 13 Q CB 3.940 32.647 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 1.858 121.739 119.914 -0.056 0.000 3.012 14 V HA 0.370 4.527 4.120 0.061 0.000 0.307 14 V C -2.640 173.503 176.094 0.081 0.000 1.166 14 V CA -2.981 59.346 62.300 0.046 0.000 0.974 14 V CB 4.573 36.458 31.823 0.104 0.000 1.040 14 V HN 0.551 8.723 8.190 -0.030 0.000 0.428 15 D N 4.375 124.822 120.400 0.078 0.000 2.411 15 D HA 0.262 4.975 4.640 0.046 -0.046 0.251 15 D C 1.508 177.859 176.300 0.084 0.000 1.201 15 D CA -1.536 52.502 54.000 0.063 0.000 0.996 15 D CB 0.820 41.648 40.800 0.047 0.000 1.101 15 D HN -0.080 8.339 8.370 0.081 0.000 0.504 16 I N -4.109 116.499 120.570 0.065 0.000 2.800 16 I HA -0.247 3.976 4.170 0.089 0.000 0.266 16 I C 0.687 176.844 176.117 0.066 0.000 1.249 16 I CA 2.157 63.498 61.300 0.069 0.000 1.458 16 I CB -1.765 36.263 38.000 0.046 0.000 1.093 16 I HN 0.274 8.512 8.210 0.047 0.000 0.466 17 S N -0.627 115.109 115.700 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 1.876 60.106 58.200 0.051 0.000 0.935 17 S CB -0.239 62.987 63.200 0.044 0.000 0.769 17 S HN 0.131 8.517 8.310 0.058 -0.041 0.536 18 K N -2.065 118.383 120.400 0.081 0.000 2.582 18 K HA 0.276 4.627 4.320 0.052 0.000 0.204 18 K C -2.056 174.595 176.600 0.084 0.000 1.221 18 K CA -1.000 55.336 56.287 0.081 0.000 1.048 18 K CB 2.162 34.734 32.500 0.120 0.000 1.011 18 K HN -0.385 7.829 8.250 0.096 0.093 0.597 19 I N -0.305 120.327 120.570 0.104 0.000 2.460 19 I HA 0.301 4.690 4.170 0.071 -0.177 0.298 19 I C -0.373 175.791 176.117 0.079 0.000 0.989 19 I CA 0.173 61.544 61.300 0.118 0.000 1.173 19 I CB 1.523 39.657 38.000 0.224 0.000 1.338 19 I HN -0.751 7.409 8.210 0.102 0.112 0.456 20 K N 1.796 122.235 120.400 0.065 0.000 3.074 20 K HA 0.069 4.427 4.320 0.063 0.000 0.199 20 K C -0.507 176.137 176.600 0.074 0.000 2.101 20 K CA 0.470 56.792 56.287 0.058 0.000 1.479 20 K CB 2.272 34.792 32.500 0.033 0.000 2.392 20 K HN 0.176 8.458 8.250 0.052 0.000 0.591 21 K N 2.295 122.738 120.400 0.073 0.000 2.273 21 K HA 0.162 4.563 4.320 0.136 0.000 0.287 21 K C -1.607 175.121 176.600 0.214 0.000 1.089 21 K CA -0.606 55.765 56.287 0.139 0.000 0.909 21 K CB -0.022 32.549 32.500 0.119 0.000 1.123 21 K HN -0.042 8.230 8.250 0.037 0.000 0.473 22 V N 0.435 120.488 119.914 0.233 0.000 2.532 22 V HA 0.779 5.176 4.120 0.041 -0.252 0.294 22 V C -1.157 175.054 176.094 0.194 0.000 1.036 22 V CA -2.454 59.935 62.300 0.148 0.000 0.876 22 V CB 1.229 33.112 31.823 0.100 0.000 1.012 22 V HN -0.203 8.111 8.190 0.207 0.000 0.432 23 W N 7.380 128.701 121.300 0.036 0.000 3.154 23 W HA 0.558 5.230 4.660 0.020 0.000 0.454 23 W C -2.032 174.502 176.519 0.026 0.000 1.488 23 W CA -1.479 55.880 57.345 0.023 0.000 1.275 23 W CB 2.046 31.514 29.460 0.014 0.000 2.277 23 W HN 0.267 8.390 8.180 -0.094 0.000 0.683 24 R N -1.466 119.087 120.500 0.088 0.000 2.983 24 R HA -0.065 4.104 4.340 -0.284 0.000 0.290 24 R C -0.708 175.669 176.300 0.128 0.000 1.327 24 R CA -0.200 55.866 56.100 -0.058 0.000 1.062 24 R CB 0.859 31.130 30.300 -0.048 0.000 1.307 24 R HN 0.102 8.631 8.270 0.431 0.000 0.389 25 V N 3.876 123.900 119.914 0.183 0.000 2.214 25 V HA -0.264 3.971 4.120 0.193 0.000 0.247 25 V C 0.651 176.798 176.094 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 -3.989 104.843 108.800 0.053 0.000 5.609 26 G HA2 -0.009 3.966 3.960 0.025 0.000 0.195 26 G HA3 -0.009 3.970 3.960 0.033 0.000 0.195 26 G C -0.384 174.523 174.900 0.012 0.000 0.749 26 G CA 0.111 45.228 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 -0.315 120.083 120.400 -0.004 0.000 2.412 27 K HA 0.171 4.487 4.320 -0.006 0.000 0.201 27 K C -0.158 176.416 176.600 -0.042 0.000 1.275 27 K CA 0.230 56.507 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 -0.082 8.161 8.250 -0.011 0.000 0.490 28 M N -9.359 110.198 119.600 -0.072 0.000 1.448 28 M HA 0.100 4.535 4.480 -0.075 0.000 0.569 28 M C -2.645 173.571 176.300 -0.140 0.000 2.224 28 M CA 0.006 55.248 55.300 -0.098 0.000 0.523 28 M CB 0.950 33.483 32.600 -0.112 0.000 4.345 28 M HN -0.810 7.432 8.290 -0.081 0.000 0.599 29 I N -0.679 119.768 120.570 -0.205 0.000 2.649 29 I HA 0.540 4.758 4.170 -0.255 -0.202 0.275 29 I C -0.142 175.733 176.117 -0.404 0.000 1.153 29 I CA -1.935 59.210 61.300 -0.258 0.000 1.069 29 I CB -0.063 37.837 38.000 -0.167 0.000 1.227 29 I HN -0.311 7.771 8.210 -0.213 0.000 0.505 30 S N 7.250 122.514 115.700 -0.727 0.000 2.780 30 S HA -0.082 4.182 4.470 -0.536 -0.115 0.339 30 S C -0.444 173.637 174.600 -0.866 0.000 1.183 30 S CA 1.335 58.942 58.200 -0.988 0.000 1.358 30 S CB -0.842 61.216 63.200 -1.903 0.000 1.167 30 S HN 0.084 7.934 8.310 -0.766 0.000 0.556 31 F N 6.434 126.031 119.950 -0.589 0.000 2.440 31 F HA 0.872 5.413 4.527 -0.257 -0.169 0.328 31 F C -1.649 174.042 175.800 -0.181 0.000 1.070 31 F CA -4.145 53.668 58.000 -0.312 0.000 1.011 31 F CB 3.032 41.908 39.000 -0.206 0.000 1.226 31 F HN 0.536 8.943 8.300 0.179 0.000 0.491 32 T N -2.351 111.875 114.554 -0.546 0.000 2.809 32 T HA 0.535 4.600 4.350 -0.762 -0.173 0.284 32 T C -0.475 173.849 174.700 -0.626 0.000 0.992 32 T CA -2.361 59.368 62.100 -0.619 0.000 0.957 32 T CB 1.637 70.375 68.868 -0.216 0.000 0.942 32 T HN -0.065 8.033 8.240 -0.237 0.000 0.439 33 Y N 0.485 120.316 120.300 -0.782 0.000 2.701 33 Y HA 0.820 5.488 4.550 -0.289 -0.292 0.275 33 Y C -1.168 174.616 175.900 -0.194 0.000 1.133 33 Y CA -1.356 56.500 58.100 -0.407 0.000 1.241 33 Y CB 2.859 41.098 38.460 -0.368 0.000 1.389 33 Y HN -0.070 7.460 8.280 -1.249 0.000 0.486 34 D N -2.596 117.037 120.400 -1.279 0.000 2.804 34 D HA 0.069 4.480 4.640 -0.382 0.000 0.309 34 D C -1.923 173.962 176.300 -0.692 0.000 1.311 34 D CA 0.268 53.898 54.000 -0.617 0.000 0.765 34 D CB 3.401 44.142 40.800 -0.098 0.000 1.293 34 D HN -0.813 5.838 8.370 -2.865 0.000 0.434 35 E N -2.330 117.699 120.200 -0.286 0.000 3.315 35 E HA 0.173 4.439 4.350 -0.140 0.000 0.153 35 E C -0.538 176.032 176.600 -0.051 0.000 0.934 35 E CA -0.281 56.019 56.400 -0.167 0.000 1.426 35 E CB 0.324 29.908 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 -0.956 107.836 108.800 -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 -1.029 173.873 174.900 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 -0.112 0.491 37 G N 0.355 109.144 108.800 -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 4.231 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 0.539 45.630 45.100 -0.014 0.000 0.586 37 G HN -0.240 7.995 8.290 -0.041 0.030 0.952 38 G N -0.317 108.450 108.800 -0.054 0.000 4.275 38 G HA2 -0.075 4.171 3.960 -0.076 0.000 0.226 38 G HA3 -0.075 3.860 3.960 -0.042 0.000 0.226 38 G C -0.286 174.558 174.900 -0.093 0.000 1.391 38 G CA 0.071 45.131 45.100 -0.066 0.000 1.225 38 G HN -0.068 8.104 8.290 -0.067 0.078 0.627 39 K N 2.212 122.539 120.400 -0.121 0.000 3.141 39 K HA 0.265 4.529 4.320 -0.094 0.000 0.248 39 K C -0.423 176.072 176.600 -0.175 0.000 1.282 39 K CA -3.213 53.001 56.287 -0.122 0.000 1.251 39 K CB -1.611 30.826 32.500 -0.106 0.000 1.533 39 K HN 0.009 8.180 8.250 -0.131 0.000 0.409 40 T N -2.225 112.213 114.554 -0.195 0.000 13.157 40 T HA -0.501 3.716 4.350 -0.222 0.000 0.419 40 T C -0.627 173.806 174.700 -0.444 0.000 1.441 40 T CA 2.688 64.640 62.100 -0.247 0.000 2.364 40 T CB -1.288 67.483 68.868 -0.162 0.000 2.813 40 T HN 0.015 8.081 8.240 -0.160 0.077 0.644 41 G N 3.031 111.591 108.800 -0.399 0.000 2.460 41 G HA2 -0.526 3.203 3.960 -0.384 0.000 0.259 41 G HA3 -0.526 3.186 3.960 -0.742 -0.197 0.259 41 G C -1.044 173.510 174.900 -0.577 0.000 0.959 41 G CA -0.005 44.774 45.100 -0.535 0.000 1.330 41 G HN 0.197 8.279 8.290 -0.276 0.042 0.451 42 R N 3.915 124.215 120.500 -0.334 0.000 2.893 42 R HA -0.125 4.103 4.340 -0.272 -0.051 0.279 42 R C -1.637 174.478 176.300 -0.308 0.000 1.076 42 R CA 1.107 57.064 56.100 -0.238 0.000 1.203 42 R CB 0.908 31.245 30.300 0.062 0.000 1.137 42 R HN 0.011 8.132 8.270 -0.249 0.000 0.541 43 G N -3.886 104.770 108.800 -0.240 0.000 2.404 43 G HA2 0.067 3.970 3.960 -0.095 0.000 0.298 43 G HA3 0.067 3.538 3.960 -0.815 0.000 0.298 43 G C -3.011 171.793 174.900 -0.160 0.000 1.577 43 G CA -0.436 44.483 45.100 -0.302 0.000 0.847 43 G HN -0.685 7.471 8.290 -0.222 0.000 0.598 44 A N 1.170 123.920 122.820 -0.117 0.000 2.260 44 A HA 0.196 4.382 4.320 -0.223 0.000 0.312 44 A C -1.095 176.373 177.584 -0.193 0.000 1.321 44 A CA -1.069 50.886 52.037 -0.136 0.000 0.928 44 A CB 0.570 19.559 19.000 -0.018 0.000 1.158 44 A HN 0.335 8.506 8.150 0.035 0.000 0.542 45 V N 1.167 120.876 119.914 -0.343 0.000 2.313 45 V HA 0.378 4.317 4.120 -0.302 0.000 0.278 45 V C -1.095 174.850 176.094 -0.248 0.000 1.017 45 V CA -1.964 60.093 62.300 -0.405 0.000 0.823 45 V CB 1.081 32.399 31.823 -0.841 0.000 1.010 45 V HN -0.496 7.489 8.190 -0.341 0.000 0.443 46 S N 6.250 121.857 115.700 -0.155 0.000 2.610 46 S HA 0.195 4.599 4.470 -0.111 0.000 0.273 46 S C 1.209 175.747 174.600 -0.104 0.000 1.274 46 S CA -1.702 56.432 58.200 -0.109 0.000 1.023 46 S CB 2.267 65.427 63.200 -0.067 0.000 0.962 46 S HN 0.099 8.658 8.310 -0.124 -0.323 0.523 47 E N 4.914 125.063 120.200 -0.084 0.000 2.253 47 E HA -0.376 3.925 4.350 -0.081 0.000 0.202 47 E C 1.429 177.991 176.600 -0.063 0.000 1.014 47 E CA 3.414 59.771 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 0.667 8.982 8.360 -0.076 0.000 0.478 48 K N -4.733 115.634 120.400 -0.055 0.000 2.400 48 K HA -0.077 4.218 4.320 -0.041 0.000 0.194 48 K C 0.510 177.079 176.600 -0.050 0.000 1.033 48 K CA 0.617 56.877 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 -0.507 7.676 8.250 -0.055 0.034 0.505 49 D N -0.870 119.490 120.400 -0.066 0.000 2.137 49 D HA -0.060 4.554 4.640 -0.044 0.000 0.202 49 D C 0.195 176.445 176.300 -0.084 0.000 0.970 49 D CA 1.783 55.743 54.000 -0.067 0.000 0.837 49 D CB 0.734 41.485 40.800 -0.082 0.000 0.981 49 D HN 0.053 8.161 8.370 -0.077 0.215 0.475 50 A N -0.570 122.183 122.820 -0.112 0.000 2.304 50 A HA 0.324 4.577 4.320 -0.112 0.000 0.271 50 A C -1.643 175.899 177.584 -0.071 0.000 1.091 50 A CA -2.035 49.936 52.037 -0.110 0.000 0.812 50 A CB -0.111 18.805 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 -0.221 62.854 63.100 -0.042 0.000 0.990 51 P CB -2.182 29.497 31.700 -0.034 0.000 1.973 52 K N -1.103 119.272 120.400 -0.041 0.000 3.349 52 K HA -0.387 3.912 4.320 -0.035 0.000 0.310 52 K C -0.659 175.920 176.600 -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 0.380 8.536 8.250 -0.046 0.067 0.453 53 E N -3.466 116.709 120.200 -0.042 0.000 2.437 53 E HA 0.020 4.354 4.350 -0.027 0.000 0.195 53 E C -1.178 175.392 176.600 -0.049 0.000 1.029 53 E CA 0.802 57.180 56.400 -0.038 0.000 0.948 53 E CB -0.094 29.585 29.700 -0.035 0.000 1.082 53 E HN 0.065 8.320 8.360 -0.051 0.074 0.456 54 L N -3.260 117.928 121.223 -0.058 0.000 2.598 54 L HA 0.234 4.537 4.340 -0.062 0.000 0.205 54 L C 0.204 177.043 176.870 -0.053 0.000 1.054 54 L CA 1.934 56.732 54.840 -0.070 0.000 0.934 54 L CB 1.362 43.353 42.059 -0.113 0.000 1.704 54 L HN -0.526 7.584 8.230 -0.054 0.088 0.491 55 L N -1.850 119.342 121.223 -0.051 0.000 2.270 55 L HA -0.395 4.060 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 3.134 57.951 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 -1.746 118.039 119.800 -0.025 0.000 2.311 56 Q HA -0.269 4.207 4.340 -0.014 -0.145 0.203 56 Q C 1.641 177.633 176.000 -0.013 0.000 0.954 56 Q CA 2.258 58.051 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 0.393 119.983 119.600 -0.017 0.000 2.229 57 M HA -0.273 4.205 4.480 -0.004 0.000 0.264 57 M C 1.457 177.752 176.300 -0.008 0.000 1.063 57 M CA 3.395 58.689 55.300 -0.010 0.000 1.114 57 M CB 0.066 32.657 32.600 -0.014 0.000 1.387 57 M HN 0.374 8.472 8.290 -0.025 0.178 0.420 58 L N -2.279 118.936 121.223 -0.013 0.000 2.509 58 L HA -0.138 4.199 4.340 -0.004 0.000 0.222 58 L C 1.032 177.898 176.870 -0.006 0.000 1.123 58 L CA 1.478 56.313 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 0.557 120.752 120.200 -0.008 0.000 2.072 59 E HA -0.312 4.177 4.350 -0.006 -0.142 0.191 59 E C 2.535 179.133 176.600 -0.002 0.000 0.985 59 E CA 3.552 59.949 56.400 -0.006 0.000 0.801 59 E CB -0.189 29.506 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 -2.964 117.436 120.400 -0.001 0.000 2.379 60 K HA -0.075 4.246 4.320 0.002 0.000 0.194 60 K C 0.954 177.557 176.600 0.004 0.000 1.031 60 K CA 1.621 57.910 56.287 0.002 0.000 1.037 60 K CB 0.309 32.811 32.500 0.003 0.000 0.824 60 K HN -0.686 7.563 8.250 -0.002 0.000 0.516 61 Q N -0.555 119.248 119.800 0.004 0.000 1.952 61 Q HA -0.099 4.247 4.340 0.010 0.000 0.417 61 Q C 1.063 177.068 176.000 0.007 0.000 0.963 61 Q CA 1.140 56.948 55.803 0.008 0.000 0.833 61 Q CB 0.212 28.956 28.738 0.009 0.000 2.051 61 Q HN -0.649 7.466 8.270 0.002 0.156 0.419 62 K N -0.837 119.567 120.400 0.007 0.000 2.442 62 K HA -0.153 4.172 4.320 0.009 0.000 0.198 62 K C 0.037 176.639 176.600 0.004 0.000 1.042 62 K CA -0.044 56.247 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 0.001 0.000 2.780 63 K HA 0.000 4.486 4.320 -0.001 -0.167 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