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 1hsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPTFKCAVK ALFDYKAQRE DELTFIKSAI IQNVEKQEGG WWRGDYGGKK DATA SEQUENCE QLWFPSNYVE EMVNPEGIHR D 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 2 S N 0.792 116.490 115.700 -0.003 0.000 2.708 2 S HA 0.173 4.645 4.470 0.003 0.000 0.141 2 S C -2.823 171.780 174.600 0.005 0.000 1.349 2 S CA -0.455 57.747 58.200 0.004 0.000 1.206 2 S CB 1.073 64.280 63.200 0.010 0.000 1.603 2 S HN 0.047 8.353 8.310 -0.007 0.000 0.415 3 P HA 0.095 4.510 4.420 -0.008 0.000 0.265 3 P C -0.354 176.960 177.300 0.024 0.000 1.222 3 P CA -0.157 62.942 63.100 -0.002 0.000 0.767 3 P CB 0.234 31.925 31.700 -0.015 0.000 0.801 4 T N 3.327 117.902 114.554 0.035 0.000 2.645 4 T HA 0.196 4.616 4.350 0.117 0.000 0.273 4 T C -0.188 174.579 174.700 0.112 0.000 0.960 4 T CA -1.459 60.697 62.100 0.093 0.000 1.051 4 T CB 1.343 70.264 68.868 0.088 0.000 1.366 4 T HN -0.228 8.022 8.240 0.016 0.000 0.536 5 F N 1.065 121.024 119.950 0.014 0.000 2.112 5 F HA -0.075 4.462 4.527 0.017 0.000 0.268 5 F C 0.042 175.847 175.800 0.009 0.000 1.100 5 F CA 0.421 58.429 58.000 0.013 0.000 1.170 5 F CB 0.492 39.499 39.000 0.012 0.000 1.714 5 F HN -0.206 8.286 8.300 0.320 0.000 0.525 6 K N -2.167 118.328 120.400 0.159 0.000 0.899 6 K HA -0.278 4.098 4.320 0.094 0.000 0.738 6 K C -1.180 175.406 176.600 -0.024 0.000 2.413 6 K CA 0.531 56.867 56.287 0.080 0.000 1.634 6 K CB -0.058 32.508 32.500 0.110 0.000 2.677 6 K HN 0.114 8.583 8.250 0.365 0.000 0.297 7 C N 2.194 121.486 119.300 -0.013 0.000 2.322 7 C HA -0.025 4.407 4.460 -0.047 0.000 0.343 7 C C -1.222 173.778 174.990 0.016 0.000 1.190 7 C CA 0.073 59.079 59.018 -0.021 0.000 1.704 7 C CB -1.249 26.473 27.740 -0.030 0.000 2.293 7 C HN 0.429 8.662 8.230 0.005 0.000 0.523 8 A N 7.431 130.256 122.820 0.008 0.000 2.309 8 A HA 0.949 5.436 4.320 0.027 -0.150 0.317 8 A C -1.678 175.915 177.584 0.015 0.000 1.134 8 A CA -1.785 50.260 52.037 0.013 0.000 0.866 8 A CB 3.024 22.020 19.000 -0.006 0.000 1.329 8 A HN -0.039 8.102 8.150 -0.014 0.000 0.477 9 V N -6.567 113.325 119.914 -0.037 0.000 3.076 9 V HA 0.546 4.719 4.120 -0.045 -0.080 0.311 9 V C -2.311 173.689 176.094 -0.156 0.000 1.346 9 V CA -2.555 59.697 62.300 -0.081 0.000 1.056 9 V CB 3.862 35.626 31.823 -0.098 0.000 1.093 9 V HN -0.294 7.853 8.190 -0.071 0.000 0.468 10 K N 0.554 120.834 120.400 -0.200 0.000 2.803 10 K HA 0.376 4.787 4.320 -0.194 -0.208 0.229 10 K C -1.347 175.102 176.600 -0.253 0.000 1.084 10 K CA -1.308 54.861 56.287 -0.196 0.000 1.063 10 K CB 1.727 34.150 32.500 -0.128 0.000 1.254 10 K HN -0.527 7.593 8.250 -0.215 0.000 0.551 11 A N 5.011 127.633 122.820 -0.329 0.000 2.589 11 A HA -0.234 3.999 4.320 -0.367 -0.132 0.259 11 A C 0.349 177.810 177.584 -0.204 0.000 1.000 11 A CA 1.297 53.161 52.037 -0.288 0.000 0.847 11 A CB 0.197 19.084 19.000 -0.189 0.000 0.885 11 A HN 0.122 8.031 8.150 -0.402 0.000 0.508 12 L N 2.255 123.248 121.223 -0.383 0.000 2.240 12 L HA -0.114 4.102 4.340 -0.205 0.000 0.211 12 L C -0.148 176.632 176.870 -0.150 0.000 1.106 12 L CA 1.458 56.050 54.840 -0.413 0.000 0.793 12 L CB 0.134 41.701 42.059 -0.820 0.000 0.927 12 L HN -0.299 7.621 8.230 -0.517 0.000 0.446 13 F N -4.926 115.040 119.950 0.025 0.000 2.697 13 F HA 0.253 4.788 4.527 0.013 0.000 0.386 13 F C -1.934 173.994 175.800 0.213 0.000 1.154 13 F CA -3.350 54.682 58.000 0.053 0.000 1.108 13 F CB 1.702 40.627 39.000 -0.125 0.000 1.429 13 F HN -0.959 7.124 8.300 -0.321 0.024 0.509 14 D N -2.920 117.742 120.400 0.437 0.000 2.252 14 D HA 0.066 4.859 4.640 0.254 0.000 0.245 14 D C -1.633 174.776 176.300 0.182 0.000 1.009 14 D CA -0.997 53.161 54.000 0.264 0.000 0.870 14 D CB 2.120 43.005 40.800 0.140 0.000 1.251 14 D HN -0.146 8.473 8.370 0.415 0.000 0.460 15 Y N 1.912 122.059 120.300 -0.254 0.000 2.659 15 Y HA 0.156 4.505 4.550 -0.335 0.000 0.333 15 Y C -1.974 173.728 175.900 -0.330 0.000 1.064 15 Y CA -1.496 56.299 58.100 -0.508 0.000 1.141 15 Y CB 3.766 41.385 38.460 -1.401 0.000 1.316 15 Y HN 0.303 8.508 8.280 -0.124 0.000 0.509 16 K N 1.335 121.543 120.400 -0.320 0.000 3.350 16 K HA 0.252 4.575 4.320 0.004 0.000 0.167 16 K C -1.866 174.795 176.600 0.102 0.000 1.058 16 K CA 0.210 56.458 56.287 -0.065 0.000 0.783 16 K CB 0.494 32.904 32.500 -0.149 0.000 0.872 16 K HN 0.128 7.698 8.250 -1.133 0.000 0.561 17 A N 0.675 123.689 122.820 0.322 0.000 1.970 17 A HA 0.043 4.491 4.320 0.213 0.000 0.204 17 A C 0.727 178.405 177.584 0.157 0.000 1.325 17 A CA 1.406 53.600 52.037 0.262 0.000 0.767 17 A CB 1.006 20.175 19.000 0.282 0.000 0.949 17 A HN -0.123 8.247 8.150 0.400 0.020 0.481 18 Q N -4.928 114.965 119.800 0.156 0.000 2.816 18 Q HA -0.350 4.115 4.340 0.154 -0.033 0.176 18 Q C -1.719 174.361 176.000 0.132 0.000 2.348 18 Q CA 2.226 58.110 55.803 0.135 0.000 0.831 18 Q CB -0.626 28.170 28.738 0.097 0.000 0.775 18 Q HN 0.426 8.805 8.270 0.173 -0.005 0.809 19 R N -1.681 118.894 120.500 0.125 0.000 3.066 19 R HA 0.072 4.489 4.340 0.130 0.000 0.201 19 R C -2.340 174.027 176.300 0.111 0.000 1.606 19 R CA 0.538 56.707 56.100 0.115 0.000 1.062 19 R CB 0.776 31.128 30.300 0.086 0.000 1.545 19 R HN -0.307 7.895 8.270 0.126 0.144 0.543 20 E N 3.894 124.174 120.200 0.134 0.000 4.172 20 E HA 0.105 4.519 4.350 0.107 0.000 0.197 20 E C -1.432 175.266 176.600 0.164 0.000 1.088 20 E CA -0.229 56.246 56.400 0.126 0.000 1.461 20 E CB 0.243 30.013 29.700 0.116 0.000 1.180 20 E HN 0.470 8.868 8.360 0.154 0.054 0.419 21 D N -3.879 116.640 120.400 0.198 0.000 2.800 21 D HA -0.344 4.489 4.640 0.322 0.000 0.232 21 D C -1.461 175.084 176.300 0.408 0.000 1.137 21 D CA 0.858 55.057 54.000 0.333 0.000 0.718 21 D CB -1.002 39.975 40.800 0.295 0.000 1.084 21 D HN 0.171 8.641 8.370 0.167 0.000 0.432 22 E N -6.129 114.232 120.200 0.269 0.000 2.405 22 E HA 0.138 4.962 4.350 0.296 -0.296 0.283 22 E C -2.407 174.284 176.600 0.152 0.000 1.140 22 E CA -0.360 56.163 56.400 0.204 0.000 0.904 22 E CB 2.888 32.646 29.700 0.097 0.000 1.209 22 E HN -0.728 7.811 8.360 0.221 -0.047 0.428 23 L N 0.443 121.747 121.223 0.135 0.000 2.283 23 L HA 0.492 4.902 4.340 0.191 0.045 0.259 23 L C -1.072 175.805 176.870 0.010 0.000 1.027 23 L CA -1.105 53.858 54.840 0.205 0.000 0.828 23 L CB 2.119 44.452 42.059 0.457 0.000 1.380 23 L HN -0.033 8.291 8.230 0.157 0.000 0.425 24 T N 0.562 115.188 114.554 0.120 0.000 3.366 24 T HA -0.050 4.453 4.350 0.074 -0.108 0.249 24 T C 0.057 174.752 174.700 -0.008 0.000 1.028 24 T CA -0.896 61.232 62.100 0.047 0.000 0.938 24 T CB -0.505 68.419 68.868 0.093 0.000 1.046 24 T HN -0.000 8.361 8.240 0.189 -0.007 0.587 25 F N -1.498 118.557 119.950 0.175 0.000 2.642 25 F HA -0.209 4.495 4.527 0.295 0.000 0.371 25 F C -1.772 174.069 175.800 0.068 0.000 1.120 25 F CA -1.445 56.584 58.000 0.048 0.000 1.331 25 F CB -0.540 38.136 39.000 -0.541 0.000 1.044 25 F HN -0.677 7.503 8.300 0.032 0.139 0.594 26 I N -5.607 115.137 120.570 0.290 0.000 3.062 26 I HA 0.303 4.577 4.170 0.173 0.000 0.316 26 I C -0.116 176.131 176.117 0.216 0.000 1.041 26 I CA -2.426 59.001 61.300 0.211 0.000 1.069 26 I CB 2.530 40.623 38.000 0.155 0.000 1.300 26 I HN 0.134 8.541 8.210 0.328 0.000 0.518 27 K N 1.618 122.121 120.400 0.172 0.000 2.447 27 K HA -0.332 4.313 4.320 0.113 -0.258 0.281 27 K C 0.114 176.755 176.600 0.069 0.000 1.031 27 K CA 2.283 58.642 56.287 0.120 0.000 1.019 27 K CB -0.382 32.190 32.500 0.120 0.000 0.918 27 K HN 0.063 8.410 8.250 0.161 0.000 0.476 28 S N 3.999 119.708 115.700 0.016 0.000 1.867 28 S HA -0.328 4.126 4.470 -0.028 0.000 0.250 28 S C -0.705 173.888 174.600 -0.013 0.000 1.187 28 S CA 0.707 58.906 58.200 -0.001 0.000 1.221 28 S CB -0.402 62.817 63.200 0.030 0.000 1.506 28 S HN 0.948 9.138 8.310 -0.015 0.111 0.582 29 A N 1.457 124.259 122.820 -0.029 0.000 2.531 29 A HA -0.110 4.300 4.320 0.151 0.000 0.236 29 A C -1.199 176.265 177.584 -0.200 0.000 1.062 29 A CA 1.206 53.191 52.037 -0.086 0.000 0.760 29 A CB 0.724 19.451 19.000 -0.456 0.000 0.995 29 A HN -0.141 7.927 8.150 -0.001 0.081 0.501 30 I N 1.722 122.277 120.570 -0.026 0.000 2.405 30 I HA 0.330 4.610 4.170 -0.171 -0.212 0.280 30 I C -0.668 175.424 176.117 -0.042 0.000 1.027 30 I CA -1.328 59.927 61.300 -0.074 0.000 1.161 30 I CB 0.374 38.374 38.000 0.001 0.000 1.300 30 I HN 0.096 8.446 8.210 0.233 0.000 0.463 31 I N 7.226 127.651 120.570 -0.241 0.000 2.612 31 I HA 0.151 4.441 4.170 0.001 -0.120 0.295 31 I C -0.873 175.215 176.117 -0.049 0.000 1.011 31 I CA -0.863 60.319 61.300 -0.196 0.000 1.326 31 I CB 1.372 38.978 38.000 -0.656 0.000 1.427 31 I HN 0.236 8.223 8.210 -0.372 0.000 0.537 32 Q N 2.957 122.772 119.800 0.024 0.000 2.351 32 Q HA 0.278 4.640 4.340 0.036 0.000 0.273 32 Q C -1.261 174.778 176.000 0.065 0.000 1.077 32 Q CA -1.359 54.471 55.803 0.045 0.000 0.843 32 Q CB 3.551 32.318 28.738 0.048 0.000 1.367 32 Q HN -0.344 7.953 8.270 0.045 0.000 0.449 33 N N -1.704 117.026 118.700 0.051 0.000 2.408 33 N HA -0.375 4.376 4.740 0.018 0.000 0.293 33 N C -2.195 173.339 175.510 0.040 0.000 1.433 33 N CA 1.128 54.197 53.050 0.032 0.000 0.637 33 N CB -0.273 38.227 38.487 0.022 0.000 0.941 33 N HN 0.268 8.675 8.380 0.045 0.000 0.499 34 V N 0.420 120.343 119.914 0.014 0.000 3.001 34 V HA 0.362 4.736 4.120 0.028 -0.238 0.314 34 V C -1.056 174.926 176.094 -0.186 0.000 1.099 34 V CA -2.745 59.551 62.300 -0.007 0.000 0.989 34 V CB 4.087 35.990 31.823 0.134 0.000 1.040 34 V HN -0.396 7.791 8.190 -0.004 0.000 0.434 35 E N 2.551 122.551 120.200 -0.333 0.000 2.846 35 E HA 0.053 4.117 4.350 -0.477 0.000 0.363 35 E C -0.696 175.623 176.600 -0.467 0.000 0.933 35 E CA -0.250 55.911 56.400 -0.398 0.000 0.766 35 E CB 1.834 31.414 29.700 -0.199 0.000 1.404 35 E HN 0.223 8.396 8.360 -0.312 0.000 0.408 36 K N 4.907 124.838 120.400 -0.781 0.000 2.552 36 K HA -0.181 3.785 4.320 -0.702 -0.067 0.276 36 K C -0.711 175.825 176.600 -0.107 0.000 0.960 36 K CA 1.037 56.987 56.287 -0.562 0.000 0.961 36 K CB 0.396 32.649 32.500 -0.410 0.000 0.902 36 K HN 0.161 7.830 8.250 -0.969 0.000 0.515 37 Q N 0.786 120.639 119.800 0.088 0.000 2.391 37 Q HA 0.087 4.472 4.340 0.075 0.000 0.279 37 Q C -0.807 175.264 176.000 0.119 0.000 1.028 37 Q CA -0.437 55.446 55.803 0.132 0.000 0.836 37 Q CB 3.421 32.341 28.738 0.303 0.000 1.414 37 Q HN 0.358 8.720 8.270 0.135 -0.011 0.397 38 E N 1.488 121.723 120.200 0.059 0.000 2.885 38 E HA -0.397 3.967 4.350 0.024 0.000 0.267 38 E C -0.630 176.047 176.600 0.129 0.000 1.100 38 E CA 1.571 57.997 56.400 0.044 0.000 0.779 38 E CB -0.549 29.121 29.700 -0.050 0.000 1.383 38 E HN 0.732 9.119 8.360 0.045 0.000 0.443 39 G N -2.943 105.957 108.800 0.167 0.000 1.695 39 G HA2 -0.074 3.966 3.960 0.133 0.000 0.089 39 G HA3 -0.074 4.046 3.960 0.267 0.000 0.089 39 G C -1.618 173.399 174.900 0.195 0.000 1.061 39 G CA -0.323 44.898 45.100 0.203 0.000 1.207 39 G HN -0.014 8.264 8.290 0.127 0.088 0.389 40 G N 1.346 110.287 108.800 0.236 0.000 4.975 40 G HA2 0.443 4.452 3.960 0.082 0.000 0.312 40 G HA3 0.443 4.347 3.960 -0.094 0.000 0.312 40 G C -1.860 172.499 174.900 -0.901 0.000 1.425 40 G CA -0.694 44.349 45.100 -0.095 0.000 1.076 40 G HN 0.088 8.691 8.290 0.522 0.000 0.586 41 W N -0.423 121.083 121.300 0.343 0.000 2.781 41 W HA 0.383 5.465 4.660 0.506 -0.119 0.333 41 W C -1.781 175.096 176.519 0.597 0.000 1.047 41 W CA -1.371 56.227 57.345 0.423 0.000 1.236 41 W CB 2.350 31.830 29.460 0.033 0.000 1.394 41 W HN -0.601 7.731 8.180 0.145 -0.065 0.466 42 W N 1.844 123.190 121.300 0.077 0.000 2.497 42 W HA 0.387 5.185 4.660 -0.017 -0.149 0.359 42 W C -0.422 175.550 176.519 -0.913 0.000 1.131 42 W CA -1.477 55.761 57.345 -0.177 0.000 1.280 42 W CB 2.398 31.773 29.460 -0.141 0.000 1.319 42 W HN 1.174 9.592 8.180 0.591 0.116 0.626 43 R N -2.115 117.938 120.500 -0.746 0.000 2.950 43 R HA 0.211 3.679 4.340 -1.694 -0.145 0.253 43 R C -0.967 175.199 176.300 -0.224 0.000 1.168 43 R CA -1.635 53.821 56.100 -1.073 0.000 1.014 43 R CB 3.928 33.692 30.300 -0.894 0.000 1.228 43 R HN 0.102 8.165 8.270 -0.345 0.000 0.487 44 G N -2.211 106.591 108.800 0.004 0.000 2.435 44 G HA2 -0.163 3.890 3.960 0.080 0.000 0.603 44 G HA3 -0.163 4.122 3.960 0.356 -0.111 0.603 44 G C -2.222 172.830 174.900 0.253 0.000 1.496 44 G CA -0.886 44.355 45.100 0.235 0.000 0.896 44 G HN -0.020 8.130 8.290 -0.233 0.000 0.657 45 D N 1.993 122.469 120.400 0.126 0.000 2.368 45 D HA -0.118 4.650 4.640 0.112 -0.061 0.240 45 D C -1.350 175.048 176.300 0.164 0.000 1.169 45 D CA 0.449 54.515 54.000 0.111 0.000 0.906 45 D CB 1.293 42.126 40.800 0.055 0.000 1.187 45 D HN -0.082 8.339 8.370 0.086 0.000 0.435 46 Y N 2.902 123.195 120.300 -0.012 0.000 3.190 46 Y HA 0.014 4.526 4.550 -0.063 0.000 0.221 46 Y C -1.892 174.012 175.900 0.006 0.000 0.825 46 Y CA 0.099 58.175 58.100 -0.041 0.000 1.133 46 Y CB 0.774 39.177 38.460 -0.095 0.000 1.233 46 Y HN 0.172 8.515 8.280 0.105 0.000 0.640 47 G N 0.236 108.908 108.800 -0.213 0.000 2.288 47 G HA2 0.021 3.835 3.960 -0.243 0.000 0.227 47 G HA3 0.021 3.875 3.960 -0.177 0.000 0.227 47 G C -1.253 173.603 174.900 -0.073 0.000 1.339 47 G CA 0.032 45.018 45.100 -0.190 0.000 1.057 47 G HN -0.888 7.523 8.290 -0.116 -0.191 0.470 48 G N 0.375 109.150 108.800 -0.043 0.000 2.598 48 G HA2 -0.076 3.871 3.960 -0.022 0.000 0.215 48 G HA3 -0.076 3.879 3.960 -0.010 0.000 0.215 48 G C 0.053 174.955 174.900 0.004 0.000 1.131 48 G CA 0.381 45.471 45.100 -0.016 0.000 0.785 48 G HN 0.141 8.403 8.290 -0.046 0.000 0.539 49 K N -0.793 119.618 120.400 0.018 0.000 2.362 49 K HA 0.185 4.524 4.320 0.031 0.000 0.245 49 K C -1.049 175.570 176.600 0.033 0.000 1.040 49 K CA -1.017 55.292 56.287 0.037 0.000 0.961 49 K CB 0.960 33.500 32.500 0.067 0.000 1.252 49 K HN -0.588 7.615 8.250 0.015 0.055 0.503 50 K N 0.921 121.340 120.400 0.031 0.000 2.740 50 K HA 0.056 4.394 4.320 0.030 0.000 0.246 50 K C -1.649 174.946 176.600 -0.008 0.000 1.021 50 K CA 0.017 56.315 56.287 0.019 0.000 1.021 50 K CB 0.776 33.282 32.500 0.009 0.000 1.233 50 K HN 0.127 8.396 8.250 0.032 0.000 0.497 51 Q N -0.971 118.825 119.800 -0.007 0.000 2.330 51 Q HA -0.355 4.081 4.340 -0.090 -0.150 0.321 51 Q C -2.003 173.832 176.000 -0.274 0.000 1.300 51 Q CA 0.703 56.429 55.803 -0.128 0.000 0.765 51 Q CB -2.042 26.601 28.738 -0.157 0.000 0.998 51 Q HN 0.221 8.528 8.270 0.049 -0.008 0.329 52 L N -1.337 119.749 121.223 -0.229 0.000 2.591 52 L HA 0.125 4.312 4.340 -0.255 0.000 0.197 52 L C -1.289 175.013 176.870 -0.946 0.000 1.537 52 L CA -0.296 54.374 54.840 -0.283 0.000 3.045 52 L CB 1.046 43.165 42.059 0.100 0.000 2.859 52 L HN -0.668 7.563 8.230 0.002 0.000 0.957 53 W N -4.802 116.497 121.300 -0.000 0.000 3.479 53 W HA 0.454 4.999 4.660 -0.635 -0.266 0.304 53 W C -1.418 175.085 176.519 -0.026 0.000 1.243 53 W CA -0.892 56.309 57.345 -0.241 0.000 1.202 53 W CB 4.069 33.543 29.460 0.023 0.000 1.346 53 W HN -0.272 8.026 8.180 0.197 0.000 0.539 54 F N -2.127 118.098 119.950 0.459 0.000 2.573 54 F HA 0.558 5.241 4.527 0.260 0.000 0.316 54 F C -2.483 173.360 175.800 0.071 0.000 1.148 54 F CA -3.376 54.760 58.000 0.226 0.000 0.940 54 F CB 1.067 39.971 39.000 -0.159 0.000 1.214 54 F HN 0.710 8.704 8.300 -0.342 0.102 0.448 55 P HA 0.147 3.181 4.420 -2.503 -0.117 0.267 55 P C 0.070 176.993 177.300 -0.628 0.000 1.201 55 P CA -0.021 62.582 63.100 -0.828 0.000 0.775 55 P CB 0.570 32.231 31.700 -0.065 0.000 0.854 56 S N -0.369 114.894 115.700 -0.729 0.000 2.605 56 S HA -0.105 3.680 4.470 -1.142 0.000 0.217 56 S C 0.395 174.809 174.600 -0.311 0.000 0.958 56 S CA 1.238 59.119 58.200 -0.531 0.000 0.919 56 S CB 0.387 63.595 63.200 0.014 0.000 0.780 56 S HN 0.422 8.106 8.310 -1.042 0.000 0.507 57 N N -1.956 116.635 118.700 -0.182 0.000 2.220 57 N HA 0.080 4.810 4.740 -0.018 0.000 0.195 57 N C -0.892 174.637 175.510 0.032 0.000 1.123 57 N CA 0.972 54.037 53.050 0.026 0.000 0.874 57 N CB 0.807 39.426 38.487 0.219 0.000 0.995 57 N HN 0.257 8.338 8.380 -0.232 0.160 0.498 58 Y N -3.261 116.962 120.300 -0.128 0.000 2.527 58 Y HA 0.087 4.641 4.550 0.007 0.000 0.247 58 Y C -1.421 174.243 175.900 -0.392 0.000 1.138 58 Y CA -0.110 57.950 58.100 -0.067 0.000 1.228 58 Y CB 2.022 40.663 38.460 0.301 0.000 1.252 58 Y HN -0.597 7.476 8.280 -0.006 0.203 0.531 59 V N -4.656 114.964 119.914 -0.489 0.000 3.156 59 V HA 0.328 4.122 4.120 -0.543 0.000 0.311 59 V C -2.634 173.038 176.094 -0.702 0.000 1.208 59 V CA -3.044 58.856 62.300 -0.666 0.000 1.063 59 V CB 2.787 34.088 31.823 -0.870 0.000 1.098 59 V HN -0.885 6.986 8.190 -0.532 0.000 0.452 60 E N -2.600 117.259 120.200 -0.568 0.000 2.537 60 E HA 0.145 4.308 4.350 -0.313 0.000 0.301 60 E C -1.606 174.915 176.600 -0.133 0.000 0.990 60 E CA -0.564 55.642 56.400 -0.324 0.000 0.828 60 E CB 3.324 32.869 29.700 -0.259 0.000 1.243 60 E HN -0.065 7.988 8.360 -0.511 0.000 0.414 61 E N 5.170 125.401 120.200 0.051 0.000 2.311 61 E HA -0.255 4.300 4.350 0.104 -0.143 0.285 61 E C -0.237 176.362 176.600 -0.002 0.000 1.122 61 E CA 0.419 56.868 56.400 0.082 0.000 1.145 61 E CB -1.228 28.548 29.700 0.127 0.000 1.066 61 E HN 0.468 8.912 8.360 0.140 0.000 0.461 62 M N 0.759 120.333 119.600 -0.044 0.000 4.028 62 M HA -0.354 4.081 4.480 -0.075 0.000 0.157 62 M C -0.984 175.289 176.300 -0.045 0.000 1.530 62 M CA 0.731 55.998 55.300 -0.055 0.000 1.091 62 M CB -0.328 32.247 32.600 -0.042 0.000 1.345 62 M HN 0.448 8.661 8.290 -0.063 0.038 0.212 63 V N 0.815 120.695 119.914 -0.056 0.000 3.515 63 V HA -0.096 4.003 4.120 -0.035 0.000 0.298 63 V C -0.425 175.648 176.094 -0.034 0.000 1.206 63 V CA 0.129 62.404 62.300 -0.043 0.000 1.253 63 V CB -1.485 30.307 31.823 -0.051 0.000 1.035 63 V HN 0.169 8.314 8.190 -0.074 0.000 0.428 64 N N 0.121 118.801 118.700 -0.033 0.000 2.675 64 N HA 0.276 5.001 4.740 -0.025 0.000 0.254 64 N C -1.429 174.064 175.510 -0.028 0.000 1.224 64 N CA -1.585 51.448 53.050 -0.028 0.000 0.777 64 N CB 1.190 39.660 38.487 -0.030 0.000 1.256 64 N HN -0.926 7.236 8.380 -0.037 0.196 0.531 65 P HA -0.070 4.332 4.420 -0.030 0.000 0.323 65 P C -0.738 176.546 177.300 -0.027 0.000 1.374 65 P CA -0.115 62.969 63.100 -0.027 0.000 0.798 65 P CB 0.644 32.331 31.700 -0.022 0.000 1.763 66 E N -3.824 116.361 120.200 -0.025 0.000 7.804 66 E HA -0.215 4.123 4.350 -0.020 0.000 0.466 66 E C -1.103 175.477 176.600 -0.033 0.000 0.570 66 E CA 0.149 56.534 56.400 -0.026 0.000 0.997 66 E CB 0.263 29.948 29.700 -0.025 0.000 0.977 66 E HN -0.064 8.282 8.360 -0.023 0.000 0.297 67 G N 2.023 110.799 108.800 -0.039 0.000 2.717 67 G HA2 0.089 4.018 3.960 -0.052 0.000 0.300 67 G HA3 0.089 4.027 3.960 -0.036 0.000 0.300 67 G C -2.057 172.784 174.900 -0.098 0.000 1.424 67 G CA -0.502 44.568 45.100 -0.050 0.000 1.033 67 G HN -0.167 8.102 8.290 -0.035 0.000 0.577 68 I N 0.404 120.882 120.570 -0.153 0.000 2.783 68 I HA 0.244 4.040 4.170 -0.624 0.000 0.312 68 I C 0.034 175.967 176.117 -0.307 0.000 0.988 68 I CA -0.907 60.166 61.300 -0.378 0.000 1.182 68 I CB 1.974 39.813 38.000 -0.268 0.000 1.368 68 I HN -0.019 8.129 8.210 -0.104 0.000 0.511 69 H N 1.689 120.782 119.070 0.038 0.000 2.479 69 H HA 0.398 4.997 4.556 0.072 0.000 0.335 69 H C 0.135 175.485 175.328 0.036 0.000 1.142 69 H CA -0.920 55.160 56.048 0.053 0.000 1.234 69 H CB 0.884 30.681 29.762 0.058 0.000 1.503 69 H HN -0.001 7.278 8.280 -1.668 0.000 0.510 70 R N 1.238 121.820 120.500 0.137 0.000 0.907 70 R HA -0.027 4.342 4.340 0.050 0.000 0.051 70 R C -0.155 176.193 176.300 0.081 0.000 0.449 70 R CA 0.270 56.416 56.100 0.076 0.000 2.146 70 R CB 0.437 30.770 30.300 0.055 0.000 0.497 70 R HN 0.339 8.701 8.270 0.153 0.000 0.796 71 D N 0.000 120.430 120.400 0.050 0.000 0.000 71 D HA 0.000 4.668 4.640 0.046 0.000 0.000 71 D CA 0.000 54.023 54.000 0.037 0.000 0.000 71 D CB 0.000 40.813 40.800 0.021 0.000 0.000 71 D HN 0.000 8.394 8.370 0.039 0.000 0.000