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 2ku3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSLIDEDAVC SICMDGESQN SNVILFCDMC NLAVHQECYG VPYIPEGQWL DATA SEQUENCE CRHCLQSRAR PA 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 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 S N 0.220 115.919 115.700 -0.002 0.000 3.393 2 S HA 0.451 4.919 4.470 -0.004 0.000 0.209 2 S C -1.275 173.325 174.600 -0.001 0.000 0.897 2 S CA -0.188 58.010 58.200 -0.004 0.000 0.825 2 S CB 0.858 64.052 63.200 -0.010 0.000 0.898 2 S HN 0.142 8.451 8.310 -0.001 0.000 0.615 3 L N 1.085 122.309 121.223 0.001 0.000 2.283 3 L HA 0.276 4.622 4.340 0.010 0.000 0.259 3 L C -0.161 176.718 176.870 0.015 0.000 1.027 3 L CA -0.277 54.568 54.840 0.009 0.000 0.828 3 L CB 1.475 43.539 42.059 0.009 0.000 1.380 3 L HN -0.360 7.869 8.230 -0.002 0.000 0.425 4 I N 0.196 120.779 120.570 0.022 0.000 2.270 4 I HA -0.107 4.075 4.170 0.019 0.000 0.239 4 I C 0.171 176.309 176.117 0.035 0.000 1.080 4 I CA 1.445 62.760 61.300 0.024 0.000 1.383 4 I CB 0.437 38.450 38.000 0.022 0.000 1.097 4 I HN 0.146 8.370 8.210 0.023 0.000 0.420 5 D N -5.613 114.817 120.400 0.051 0.000 1.825 5 D HA -0.078 4.612 4.640 0.083 0.000 0.468 5 D C -1.054 175.322 176.300 0.126 0.000 1.150 5 D CA 0.260 54.307 54.000 0.078 0.000 1.197 5 D CB 0.653 41.488 40.800 0.059 0.000 2.044 5 D HN -0.551 7.849 8.370 0.049 0.000 0.452 6 E N 1.391 121.648 120.200 0.095 0.000 2.291 6 E HA -0.303 4.089 4.350 0.071 0.000 0.181 6 E C -1.317 175.364 176.600 0.135 0.000 1.480 6 E CA 0.957 57.425 56.400 0.114 0.000 0.674 6 E CB -1.356 28.428 29.700 0.140 0.000 1.108 6 E HN 0.074 8.473 8.360 0.064 0.000 0.357 7 D N -4.542 115.876 120.400 0.030 0.000 2.705 7 D HA -0.399 4.193 4.640 -0.080 0.000 0.240 7 D C -1.283 174.913 176.300 -0.174 0.000 1.137 7 D CA 1.167 55.111 54.000 -0.093 0.000 0.677 7 D CB -1.790 38.908 40.800 -0.170 0.000 1.049 7 D HN -0.241 8.285 8.370 0.026 -0.140 0.427 8 A N -1.836 121.000 122.820 0.026 0.000 2.797 8 A HA 0.066 4.575 4.320 0.316 0.000 0.287 8 A C -1.983 175.611 177.584 0.017 0.000 1.369 8 A CA 0.491 52.618 52.037 0.150 0.000 0.968 8 A CB 0.584 19.718 19.000 0.222 0.000 1.069 8 A HN -0.365 7.812 8.150 0.046 0.000 0.571 9 V N -7.294 112.562 119.914 -0.097 0.000 2.623 9 V HA 0.329 4.417 4.120 -0.052 0.000 0.304 9 V C -1.773 174.229 176.094 -0.155 0.000 1.054 9 V CA -2.987 59.262 62.300 -0.085 0.000 0.882 9 V CB 1.646 33.444 31.823 -0.041 0.000 1.002 9 V HN -0.724 7.264 8.190 -0.171 0.099 0.424 10 C N 6.089 125.285 119.300 -0.174 0.000 2.703 10 C HA 0.151 4.609 4.460 -0.291 -0.172 0.411 10 C C 0.783 175.721 174.990 -0.087 0.000 1.290 10 C CA 0.294 59.185 59.018 -0.212 0.000 2.054 10 C CB 1.167 28.740 27.740 -0.278 0.000 2.732 10 C HN 0.001 8.031 8.230 -0.136 0.118 0.650 11 S N 4.220 119.884 115.700 -0.059 0.000 2.499 11 S HA 0.100 4.561 4.470 -0.014 0.000 0.225 11 S C 0.992 175.605 174.600 0.022 0.000 1.050 11 S CA 1.974 60.169 58.200 -0.007 0.000 0.928 11 S CB 0.461 63.671 63.200 0.017 0.000 0.803 11 S HN 0.306 8.567 8.310 -0.082 0.000 0.506 12 I N 0.716 121.310 120.570 0.039 0.000 2.353 12 I HA -0.299 3.890 4.170 0.031 0.000 0.248 12 I C 0.885 177.030 176.117 0.047 0.000 1.119 12 I CA 2.400 63.728 61.300 0.046 0.000 1.417 12 I CB 0.405 38.441 38.000 0.061 0.000 1.078 12 I HN -0.386 7.845 8.210 0.034 0.000 0.421 13 C N -4.539 114.803 119.300 0.071 0.000 3.642 13 C HA 0.315 4.800 4.460 0.042 0.000 0.305 13 C C -0.097 174.928 174.990 0.058 0.000 1.492 13 C CA -1.064 57.994 59.018 0.066 0.000 1.809 13 C CB 1.024 28.816 27.740 0.087 0.000 2.639 13 C HN -0.403 7.879 8.230 0.087 0.000 0.672 14 M N -0.156 119.470 119.600 0.044 0.000 2.576 14 M HA -0.431 4.314 4.480 0.006 -0.262 0.200 14 M C -1.722 174.604 176.300 0.043 0.000 0.487 14 M CA 1.381 56.696 55.300 0.026 0.000 0.553 14 M CB -2.489 30.122 32.600 0.018 0.000 2.042 14 M HN -0.130 8.182 8.290 0.036 0.000 0.758 15 D N -0.719 119.736 120.400 0.091 0.000 2.425 15 D HA 0.213 4.899 4.640 0.077 0.000 0.240 15 D C 0.101 176.480 176.300 0.132 0.000 1.080 15 D CA -0.551 53.525 54.000 0.126 0.000 0.836 15 D CB 2.226 43.125 40.800 0.165 0.000 1.125 15 D HN -0.746 7.673 8.370 0.116 0.021 0.525 16 G N 3.483 112.329 108.800 0.076 0.000 3.943 16 G HA2 0.136 4.100 3.960 0.007 0.000 0.275 16 G HA3 0.136 4.262 3.960 0.043 -0.140 0.275 16 G C -1.162 173.801 174.900 0.105 0.000 1.234 16 G CA -0.603 44.532 45.100 0.058 0.000 1.522 16 G HN 0.349 8.677 8.290 0.063 0.000 0.636 17 E N 1.240 121.554 120.200 0.189 0.000 2.183 17 E HA 0.112 4.526 4.350 0.106 0.000 0.250 17 E C -0.802 175.925 176.600 0.212 0.000 0.901 17 E CA -1.556 54.939 56.400 0.159 0.000 0.741 17 E CB 1.121 30.884 29.700 0.104 0.000 1.182 17 E HN -0.754 7.710 8.360 0.298 0.074 0.425 18 S N 5.132 120.918 115.700 0.144 0.000 2.437 18 S HA -0.099 4.489 4.470 0.198 0.000 0.304 18 S C -0.607 174.044 174.600 0.086 0.000 1.167 18 S CA 1.087 59.366 58.200 0.131 0.000 1.106 18 S CB -0.257 62.990 63.200 0.079 0.000 1.099 18 S HN 0.478 8.853 8.310 0.109 0.000 0.524 19 Q N 6.045 125.895 119.800 0.084 0.000 2.416 19 Q HA 0.227 4.584 4.340 0.030 0.000 0.279 19 Q C -0.753 175.265 176.000 0.030 0.000 1.101 19 Q CA -1.365 54.459 55.803 0.035 0.000 0.830 19 Q CB 2.557 31.296 28.738 0.002 0.000 1.402 19 Q HN -0.090 8.171 8.270 0.128 0.085 0.445 20 N N 0.740 119.450 118.700 0.017 0.000 2.043 20 N HA -0.231 4.524 4.740 0.026 0.000 0.193 20 N C 1.756 177.276 175.510 0.016 0.000 1.037 20 N CA 3.030 56.090 53.050 0.018 0.000 0.851 20 N CB -0.027 38.466 38.487 0.009 0.000 1.027 20 N HN 0.383 8.770 8.380 0.011 0.000 0.422 21 S N -1.154 114.545 115.700 -0.002 0.000 2.382 21 S HA -0.180 4.290 4.470 0.001 0.000 0.228 21 S C -1.043 173.547 174.600 -0.017 0.000 1.027 21 S CA 2.464 60.657 58.200 -0.011 0.000 0.991 21 S CB 0.162 63.345 63.200 -0.027 0.000 0.823 21 S HN 0.226 8.532 8.310 -0.007 0.000 0.469 22 N N 0.242 118.920 118.700 -0.037 0.000 2.664 22 N HA 0.225 5.125 4.740 -0.005 -0.163 0.257 22 N C -1.836 173.745 175.510 0.118 0.000 1.108 22 N CA -0.525 52.491 53.050 -0.055 0.000 0.822 22 N CB 2.104 40.377 38.487 -0.356 0.000 1.199 22 N HN -0.296 7.978 8.380 -0.035 0.084 0.529 23 V N 0.497 120.495 119.914 0.140 0.000 2.385 23 V HA 0.264 4.527 4.120 0.160 -0.047 0.269 23 V C -0.985 175.189 176.094 0.134 0.000 1.043 23 V CA -1.106 61.280 62.300 0.143 0.000 0.906 23 V CB 0.828 32.691 31.823 0.065 0.000 0.995 23 V HN -0.280 8.164 8.190 0.091 -0.199 0.467 24 I N 7.077 127.716 120.570 0.113 0.000 2.460 24 I HA -0.175 3.775 4.170 -0.360 0.004 0.297 24 I C -0.981 175.146 176.117 0.017 0.000 1.139 24 I CA -0.114 61.097 61.300 -0.147 0.000 1.340 24 I CB -0.527 37.326 38.000 -0.246 0.000 1.444 24 I HN 0.297 8.615 8.210 0.179 0.000 0.557 25 L N 8.459 129.601 121.223 -0.135 0.000 2.371 25 L HA 0.095 4.490 4.340 0.092 0.000 0.272 25 L C -0.641 176.273 176.870 0.073 0.000 1.124 25 L CA -0.504 54.299 54.840 -0.062 0.000 0.816 25 L CB 0.453 42.307 42.059 -0.341 0.000 1.129 25 L HN -0.434 7.626 8.230 -0.283 0.000 0.448 26 F N 1.022 120.940 119.950 -0.054 0.000 2.422 26 F HA 0.538 5.255 4.527 0.034 -0.170 0.333 26 F C 0.738 176.662 175.800 0.206 0.000 1.095 26 F CA -1.848 56.182 58.000 0.050 0.000 1.038 26 F CB 1.483 40.497 39.000 0.024 0.000 1.156 26 F HN -0.298 8.248 8.300 0.411 0.000 0.483 27 C N 1.974 121.503 119.300 0.381 0.000 2.827 27 C HA -0.117 4.665 4.460 0.405 -0.079 0.287 27 C C 0.700 175.793 174.990 0.173 0.000 1.497 27 C CA 0.435 59.634 59.018 0.301 0.000 2.161 27 C CB 0.002 27.831 27.740 0.148 0.000 2.120 27 C HN 0.141 8.515 8.230 0.240 0.000 0.676 28 D N -0.365 120.072 120.400 0.061 0.000 2.469 28 D HA 0.208 4.891 4.640 0.071 0.000 0.240 28 D C 0.036 176.346 176.300 0.018 0.000 1.087 28 D CA 1.976 56.000 54.000 0.040 0.000 0.876 28 D CB 1.867 42.670 40.800 0.005 0.000 1.160 28 D HN 0.365 8.731 8.370 -0.006 0.000 0.497 29 M N -0.408 119.189 119.600 -0.006 0.000 3.127 29 M HA 0.057 4.536 4.480 -0.003 0.000 0.228 29 M C 1.166 177.462 176.300 -0.007 0.000 1.558 29 M CA 0.499 55.793 55.300 -0.011 0.000 1.349 29 M CB 0.673 33.256 32.600 -0.028 0.000 1.098 29 M HN -0.440 7.835 8.290 -0.026 0.000 0.582 30 C N -2.853 116.434 119.300 -0.021 0.000 2.446 30 C HA -0.074 4.368 4.460 -0.029 0.000 0.279 30 C C 0.794 175.782 174.990 -0.004 0.000 1.366 30 C CA -0.018 58.985 59.018 -0.025 0.000 1.763 30 C CB 0.539 28.249 27.740 -0.050 0.000 1.929 30 C HN -0.126 8.083 8.230 -0.035 0.000 0.509 31 N N -2.078 116.636 118.700 0.024 0.000 2.926 31 N HA -0.413 4.388 4.740 0.101 0.000 0.249 31 N C -1.083 174.398 175.510 -0.047 0.000 1.100 31 N CA 0.370 53.444 53.050 0.040 0.000 0.777 31 N CB -0.657 37.859 38.487 0.049 0.000 1.112 31 N HN 0.175 8.548 8.380 0.029 0.025 0.552 32 L N -0.520 120.706 121.223 0.004 0.000 2.453 32 L HA 0.026 4.315 4.340 -0.085 0.000 0.272 32 L C -1.744 175.045 176.870 -0.135 0.000 1.182 32 L CA 0.285 55.118 54.840 -0.012 0.000 0.858 32 L CB 1.168 43.317 42.059 0.150 0.000 1.120 32 L HN -0.804 7.456 8.230 0.049 0.000 0.474 33 A N 4.930 127.540 122.820 -0.349 0.000 2.287 33 A HA 0.981 5.173 4.320 -0.607 -0.237 0.317 33 A C -1.328 176.019 177.584 -0.395 0.000 1.220 33 A CA -1.879 49.808 52.037 -0.583 0.000 0.835 33 A CB 1.616 20.039 19.000 -0.962 0.000 1.180 33 A HN 0.428 8.412 8.150 -0.277 0.000 0.500 34 V N -0.815 118.815 119.914 -0.474 0.000 2.852 34 V HA 0.389 4.284 4.120 -0.376 0.000 0.300 34 V C -1.584 174.235 176.094 -0.458 0.000 1.205 34 V CA -1.735 60.314 62.300 -0.418 0.000 0.940 34 V CB 3.335 35.015 31.823 -0.238 0.000 1.047 34 V HN 0.365 8.229 8.190 -0.544 0.000 0.429 35 H N 5.826 124.798 119.070 -0.165 0.000 3.001 35 H HA -0.016 4.605 4.556 -0.136 -0.147 0.334 35 H C 1.843 177.073 175.328 -0.164 0.000 1.034 35 H CA 1.298 57.266 56.048 -0.133 0.000 1.420 35 H CB 0.116 29.843 29.762 -0.058 0.000 1.405 35 H HN 0.098 8.117 8.280 -0.435 0.000 0.593 36 Q N 5.334 125.098 119.800 -0.060 0.000 2.297 36 Q HA -0.422 3.795 4.340 -0.205 0.000 0.208 36 Q C 0.939 176.964 176.000 0.042 0.000 0.981 36 Q CA 4.013 59.766 55.803 -0.083 0.000 0.876 36 Q CB -0.347 28.350 28.738 -0.068 0.000 0.921 36 Q HN 0.036 8.287 8.270 -0.031 0.000 0.446 37 E N -1.778 118.462 120.200 0.068 0.000 2.250 37 E HA -0.067 4.323 4.350 0.067 0.000 0.192 37 E C 1.331 177.973 176.600 0.069 0.000 0.986 37 E CA 2.233 58.670 56.400 0.061 0.000 0.849 37 E CB -0.425 29.290 29.700 0.025 0.000 0.797 37 E HN 0.320 8.683 8.360 0.087 0.048 0.482 38 C N -0.278 119.084 119.300 0.102 0.000 2.457 38 C HA -0.152 4.347 4.460 0.066 0.000 0.278 38 C C 0.928 175.978 174.990 0.101 0.000 1.309 38 C CA 2.286 61.367 59.018 0.104 0.000 1.735 38 C CB -0.780 27.069 27.740 0.181 0.000 1.992 38 C HN -0.427 7.756 8.230 0.135 0.128 0.493 39 Y N -1.347 118.952 120.300 -0.002 0.000 2.337 39 Y HA -0.212 4.375 4.550 0.062 0.000 0.293 39 Y C 0.264 176.205 175.900 0.069 0.000 1.123 39 Y CA 1.444 59.569 58.100 0.041 0.000 1.201 39 Y CB 1.770 40.251 38.460 0.035 0.000 1.011 39 Y HN -0.148 8.244 8.280 0.186 0.000 0.545 40 G N -2.295 106.625 108.800 0.199 0.000 2.186 40 G HA2 -0.340 3.675 3.960 0.093 0.000 0.130 40 G HA3 -0.340 3.679 3.960 0.098 0.000 0.130 40 G C -1.120 173.889 174.900 0.182 0.000 1.031 40 G CA -0.425 44.758 45.100 0.139 0.000 0.697 40 G HN -0.729 7.675 8.290 0.190 0.000 0.494 41 V N 0.176 120.201 119.914 0.185 0.000 2.472 41 V HA 0.325 4.537 4.120 0.154 0.000 0.290 41 V C -1.392 174.765 176.094 0.105 0.000 1.037 41 V CA -3.349 59.037 62.300 0.142 0.000 0.908 41 V CB 0.899 32.791 31.823 0.115 0.000 0.985 41 V HN 0.075 8.269 8.190 0.174 0.101 0.454 42 P HA -0.171 4.351 4.420 0.169 0.000 0.215 42 P C -1.361 176.116 177.300 0.294 0.000 1.163 42 P CA 2.514 65.733 63.100 0.199 0.000 0.894 42 P CB 0.112 31.972 31.700 0.265 0.000 0.791 43 Y N -8.771 111.555 120.300 0.043 0.000 2.953 43 Y HA -0.017 4.547 4.550 0.022 0.000 0.321 43 Y C -2.558 173.360 175.900 0.030 0.000 1.514 43 Y CA -2.248 55.870 58.100 0.029 0.000 1.091 43 Y CB 0.851 39.326 38.460 0.025 0.000 1.700 43 Y HN -0.849 7.380 8.280 -0.086 0.000 0.436 44 I N 1.947 122.565 120.570 0.080 0.000 2.598 44 I HA 0.068 4.202 4.170 -0.060 0.000 0.284 44 I C -1.123 174.882 176.117 -0.187 0.000 1.140 44 I CA -1.419 59.867 61.300 -0.023 0.000 1.420 44 I CB -0.478 37.573 38.000 0.085 0.000 1.387 44 I HN -0.041 8.372 8.210 0.339 0.000 0.553 45 P HA 0.058 4.302 4.420 -0.293 0.000 0.277 45 P C -0.983 176.299 177.300 -0.031 0.000 1.276 45 P CA -0.843 62.166 63.100 -0.152 0.000 0.788 45 P CB 0.801 32.466 31.700 -0.058 0.000 1.114 46 E N -0.364 119.831 120.200 -0.009 0.000 2.015 46 E HA -0.151 4.224 4.350 0.042 0.000 0.191 46 E C 1.416 178.030 176.600 0.023 0.000 0.991 46 E CA 1.668 58.082 56.400 0.023 0.000 0.802 46 E CB 0.026 29.740 29.700 0.024 0.000 0.759 46 E HN 0.229 8.572 8.360 -0.028 0.000 0.447 47 G N -0.670 108.141 108.800 0.019 0.000 3.229 47 G HA2 -0.009 3.964 3.960 0.022 0.000 0.165 47 G HA3 -0.009 3.962 3.960 0.018 0.000 0.165 47 G C -0.812 174.113 174.900 0.041 0.000 1.753 47 G CA -0.509 44.605 45.100 0.023 0.000 1.054 47 G HN -0.342 7.955 8.290 0.012 0.000 0.544 48 Q N -0.266 119.565 119.800 0.052 0.000 2.665 48 Q HA 0.080 4.481 4.340 0.101 0.000 0.176 48 Q C -1.071 175.028 176.000 0.164 0.000 1.025 48 Q CA -0.199 55.663 55.803 0.098 0.000 0.953 48 Q CB 2.123 30.913 28.738 0.087 0.000 2.143 48 Q HN 0.100 8.390 8.270 0.035 0.000 0.464 49 W N -0.299 120.982 121.300 -0.032 0.000 2.736 49 W HA 0.211 4.818 4.660 -0.089 0.000 0.335 49 W C -1.901 174.572 176.519 -0.076 0.000 1.059 49 W CA -0.952 56.350 57.345 -0.073 0.000 1.226 49 W CB 2.251 31.659 29.460 -0.088 0.000 1.416 49 W HN -0.083 8.256 8.180 0.264 0.000 0.505 50 L N 7.112 127.827 121.223 -0.847 0.000 2.415 50 L HA 0.227 4.232 4.340 -0.559 0.000 0.268 50 L C -0.701 175.455 176.870 -1.190 0.000 0.984 50 L CA -1.700 52.685 54.840 -0.758 0.000 0.853 50 L CB 0.558 42.386 42.059 -0.385 0.000 1.215 50 L HN 0.019 7.601 8.230 -1.081 0.000 0.419 51 C N 1.823 120.345 119.300 -1.296 0.000 2.801 51 C HA 0.065 3.589 4.460 -1.560 0.000 0.376 51 C C 1.739 176.486 174.990 -0.405 0.000 1.323 51 C CA -2.079 56.314 59.018 -1.041 0.000 2.170 51 C CB 1.519 28.938 27.740 -0.535 0.000 2.650 51 C HN 0.207 7.823 8.230 -1.023 0.000 0.736 52 R N 0.288 120.717 120.500 -0.119 0.000 2.159 52 R HA -0.410 3.887 4.340 -0.073 0.000 0.237 52 R C 2.031 178.299 176.300 -0.055 0.000 1.131 52 R CA 3.242 59.321 56.100 -0.034 0.000 0.982 52 R CB -0.571 29.770 30.300 0.068 0.000 0.868 52 R HN -0.044 8.248 8.270 0.035 0.000 0.453 53 H N -1.907 117.112 119.070 -0.085 0.000 2.497 53 H HA -0.007 4.519 4.556 -0.050 0.000 0.282 53 H C 1.331 176.600 175.328 -0.099 0.000 1.003 53 H CA 2.725 58.732 56.048 -0.069 0.000 1.307 53 H CB 0.580 30.317 29.762 -0.043 0.000 1.437 53 H HN -0.388 7.894 8.280 0.072 0.041 0.544 54 C N 0.099 119.387 119.300 -0.019 0.000 2.508 54 C HA -0.253 4.187 4.460 -0.034 0.000 0.280 54 C C 1.741 176.666 174.990 -0.108 0.000 1.262 54 C CA 4.387 63.350 59.018 -0.091 0.000 1.706 54 C CB -1.027 26.584 27.740 -0.215 0.000 2.078 54 C HN -0.522 7.542 8.230 -0.079 0.119 0.480 55 L N -1.932 119.193 121.223 -0.164 0.000 2.046 55 L HA -0.374 3.890 4.340 -0.127 0.000 0.208 55 L C 1.858 178.673 176.870 -0.092 0.000 1.077 55 L CA 3.902 58.660 54.840 -0.137 0.000 0.747 55 L CB -1.225 40.737 42.059 -0.161 0.000 0.896 55 L HN 0.616 8.605 8.230 -0.224 0.107 0.432 56 Q N -1.155 118.590 119.800 -0.093 0.000 2.170 56 Q HA -0.371 3.922 4.340 -0.078 0.000 0.203 56 Q C 2.586 178.548 176.000 -0.064 0.000 0.976 56 Q CA 3.060 58.810 55.803 -0.088 0.000 0.858 56 Q CB -0.617 28.040 28.738 -0.135 0.000 0.907 56 Q HN -0.412 7.796 8.270 -0.104 0.000 0.433 57 S N -0.371 115.305 115.700 -0.040 0.000 2.345 57 S HA -0.262 4.203 4.470 -0.008 0.000 0.220 57 S C 2.367 176.954 174.600 -0.022 0.000 1.031 57 S CA 3.486 61.679 58.200 -0.011 0.000 0.996 57 S CB -0.045 63.170 63.200 0.025 0.000 0.882 57 S HN -0.558 7.615 8.310 -0.038 0.114 0.445 58 R N -0.425 120.055 120.500 -0.032 0.000 2.189 58 R HA -0.193 4.133 4.340 -0.024 0.000 0.218 58 R C 1.526 177.806 176.300 -0.033 0.000 1.074 58 R CA 2.326 58.407 56.100 -0.032 0.000 0.991 58 R CB -0.842 29.435 30.300 -0.038 0.000 0.883 58 R HN -0.420 7.826 8.270 -0.041 0.000 0.457 59 A N -0.137 122.658 122.820 -0.041 0.000 1.972 59 A HA -0.135 4.164 4.320 -0.036 0.000 0.219 59 A C 1.367 178.933 177.584 -0.030 0.000 1.169 59 A CA 2.163 54.177 52.037 -0.038 0.000 0.635 59 A CB -0.924 18.048 19.000 -0.046 0.000 0.810 59 A HN 0.456 8.360 8.150 -0.048 0.218 0.446 60 R N -0.489 119.994 120.500 -0.029 0.000 2.088 60 R HA -0.208 4.118 4.340 -0.024 0.000 0.232 60 R C -0.303 175.986 176.300 -0.018 0.000 1.136 60 R CA 3.001 59.088 56.100 -0.023 0.000 0.926 60 R CB -2.004 28.284 30.300 -0.020 0.000 0.837 60 R HN -0.063 8.166 8.270 -0.031 0.023 0.429 61 P HA -0.044 4.369 4.420 -0.012 0.000 0.215 61 P C -0.034 177.258 177.300 -0.014 0.000 1.157 61 P CA 0.194 63.286 63.100 -0.013 0.000 0.859 61 P CB 0.338 32.031 31.700 -0.012 0.000 0.786 62 A N 0.000 122.810 122.820 -0.017 0.000 0.000 62 A HA 0.000 4.308 4.320 -0.019 0.000 0.000 62 A CA 0.000 52.027 52.037 -0.017 0.000 0.000 62 A CB 0.000 18.990 19.000 -0.016 0.000 0.000 62 A HN 0.000 8.139 8.150 -0.019 0.000 0.000