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 2kra_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVITGAcDKD VQcGSGTccA ASAWSRNIRF cIPLGNSGED cHPASHKVPY DATA SEQUENCE DGKRLSSLcP cKSGLTcSKS GEKFKcS 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 4.327 4.320 0.011 0.000 0.000 1 A C 0.000 177.593 177.584 0.015 0.000 0.000 1 A CA 0.000 52.043 52.037 0.009 0.000 0.000 1 A CB 0.000 19.004 19.000 0.007 0.000 0.000 2 V N 2.724 122.652 119.914 0.023 0.000 2.498 2 V HA 0.296 4.436 4.120 0.035 0.000 0.279 2 V C -0.786 175.338 176.094 0.051 0.000 1.048 2 V CA -0.805 61.516 62.300 0.036 0.000 0.967 2 V CB 1.037 32.883 31.823 0.038 0.000 0.988 2 V HN 0.050 8.253 8.190 0.022 0.000 0.473 3 I N 7.748 128.359 120.570 0.068 0.000 2.312 3 I HA 0.141 4.363 4.170 0.086 0.000 0.291 3 I C -0.536 175.711 176.117 0.216 0.000 1.031 3 I CA -0.232 61.133 61.300 0.107 0.000 1.293 3 I CB -1.135 36.884 38.000 0.033 0.000 1.403 3 I HN 0.304 8.552 8.210 0.064 0.000 0.484 4 T N 6.768 121.454 114.554 0.219 0.000 3.541 4 T HA 0.191 4.890 4.350 0.188 -0.236 0.309 4 T C -1.208 173.585 174.700 0.155 0.000 0.973 4 T CA -1.187 61.017 62.100 0.173 0.000 0.993 4 T CB 0.663 69.577 68.868 0.077 0.000 1.206 4 T HN 0.619 8.964 8.240 0.177 0.000 0.489 5 G N -0.992 108.011 108.800 0.338 0.000 2.146 5 G HA2 -0.065 4.096 3.960 0.203 0.000 0.261 5 G HA3 -0.065 3.968 3.960 0.121 0.000 0.261 5 G C -2.078 173.013 174.900 0.318 0.000 1.745 5 G CA 0.159 45.417 45.100 0.263 0.000 0.905 5 G HN -0.859 7.741 8.290 0.517 0.000 0.746 6 A N 2.339 125.406 122.820 0.412 0.000 1.997 6 A HA 0.356 4.751 4.320 0.125 0.000 0.212 6 A C -0.299 177.357 177.584 0.120 0.000 1.178 6 A CA 0.665 52.830 52.037 0.213 0.000 0.698 6 A CB 1.067 20.196 19.000 0.214 0.000 0.842 6 A HN 0.079 8.478 8.150 0.514 0.059 0.458 7 c N -6.036 112.631 118.600 0.112 0.000 3.214 7 c HA 0.637 5.240 4.570 0.054 0.000 0.378 7 c C -1.751 172.366 174.090 0.044 0.000 2.231 7 c CA -1.104 55.264 56.329 0.064 0.000 1.192 7 c CB 2.413 44.958 42.510 0.058 0.000 2.621 7 c HN -0.653 7.660 8.230 0.138 0.000 0.433 8 D N -0.654 119.765 120.400 0.033 0.000 2.135 8 D HA 0.075 4.723 4.640 0.013 0.000 0.318 8 D C -0.449 175.870 176.300 0.032 0.000 1.109 8 D CA 0.727 54.741 54.000 0.023 0.000 0.952 8 D CB 3.082 43.895 40.800 0.021 0.000 1.816 8 D HN 0.402 9.156 8.370 0.035 -0.363 0.528 9 K N 0.465 120.886 120.400 0.035 0.000 2.235 9 K HA 0.260 4.615 4.320 0.057 0.000 0.266 9 K C 0.246 176.871 176.600 0.042 0.000 0.980 9 K CA -2.549 53.764 56.287 0.042 0.000 0.849 9 K CB 1.066 33.585 32.500 0.032 0.000 1.098 9 K HN -0.148 8.474 8.250 0.032 -0.353 0.445 10 D N 4.375 124.806 120.400 0.052 0.000 2.271 10 D HA -0.236 4.428 4.640 0.040 0.000 0.207 10 D C 1.780 178.104 176.300 0.039 0.000 0.983 10 D CA 3.216 57.244 54.000 0.046 0.000 0.878 10 D CB -0.177 40.657 40.800 0.058 0.000 0.920 10 D HN 0.595 9.006 8.370 0.069 0.000 0.479 11 V N -1.202 118.733 119.914 0.036 0.000 2.469 11 V HA -0.462 3.674 4.120 0.027 0.000 0.251 11 V C 1.232 177.341 176.094 0.025 0.000 1.064 11 V CA 3.446 65.762 62.300 0.027 0.000 1.066 11 V CB -0.175 31.661 31.823 0.021 0.000 0.667 11 V HN -0.052 8.113 8.190 0.038 0.048 0.461 12 Q N -1.973 117.843 119.800 0.027 0.000 2.224 12 Q HA -0.209 4.145 4.340 0.022 0.000 0.203 12 Q C 0.541 176.558 176.000 0.028 0.000 0.970 12 Q CA 1.913 57.731 55.803 0.026 0.000 0.865 12 Q CB 0.254 29.010 28.738 0.029 0.000 0.922 12 Q HN -0.134 8.007 8.270 0.030 0.147 0.445 13 c N -2.661 115.958 118.600 0.032 0.000 3.138 13 c HA 0.087 4.677 4.570 0.033 0.000 0.102 13 c C 0.540 174.647 174.090 0.029 0.000 2.453 13 c CA -0.436 55.913 56.329 0.034 0.000 1.627 13 c CB 1.492 44.027 42.510 0.041 0.000 2.379 13 c HN -0.408 7.693 8.230 0.034 0.149 0.271 14 G N -1.929 106.889 108.800 0.030 0.000 2.673 14 G HA2 0.130 4.105 3.960 0.025 0.000 0.292 14 G HA3 0.130 4.105 3.960 0.025 0.000 0.292 14 G C -2.471 172.446 174.900 0.028 0.000 1.450 14 G CA -0.102 45.015 45.100 0.027 0.000 0.837 14 G HN -0.304 8.006 8.290 0.033 0.000 0.505 15 S N 1.546 117.262 115.700 0.026 0.000 2.629 15 S HA -0.231 4.257 4.470 0.030 0.000 0.302 15 S C 0.727 175.342 174.600 0.026 0.000 1.244 15 S CA 2.636 60.852 58.200 0.027 0.000 1.098 15 S CB -0.241 62.974 63.200 0.024 0.000 0.858 15 S HN 0.341 8.665 8.310 0.024 0.000 0.502 16 G N 4.711 113.526 108.800 0.026 0.000 2.480 16 G HA2 -0.219 3.755 3.960 0.023 0.000 0.193 16 G HA3 -0.219 3.757 3.960 0.025 0.000 0.193 16 G C -1.715 173.200 174.900 0.025 0.000 1.004 16 G CA -0.053 45.062 45.100 0.025 0.000 0.696 16 G HN 0.432 8.738 8.290 0.027 0.000 0.478 17 T N -0.914 113.656 114.554 0.027 0.000 2.876 17 T HA 0.897 5.422 4.350 0.021 -0.163 0.289 17 T C -1.200 173.511 174.700 0.020 0.000 1.014 17 T CA -2.047 60.069 62.100 0.026 0.000 0.986 17 T CB 2.990 71.882 68.868 0.040 0.000 1.021 17 T HN -0.268 7.925 8.240 0.028 0.064 0.458 18 c N -0.070 118.531 118.600 0.002 0.000 2.614 18 c HA 0.670 5.359 4.570 0.012 -0.111 0.320 18 c C -0.559 173.517 174.090 -0.023 0.000 1.200 18 c CA -3.435 52.889 56.329 -0.009 0.000 1.700 18 c CB 2.968 45.458 42.510 -0.035 0.000 2.275 18 c HN 0.914 9.037 8.230 -0.007 0.102 0.492 19 c N 2.716 121.306 118.600 -0.016 0.000 2.271 19 c HA 0.498 5.258 4.570 -0.017 -0.201 0.364 19 c C 0.037 174.081 174.090 -0.078 0.000 1.337 19 c CA -0.640 55.674 56.329 -0.025 0.000 1.753 19 c CB -3.237 39.278 42.510 0.009 0.000 2.123 19 c HN 0.760 9.411 8.230 0.000 -0.421 0.577 20 A N 0.369 123.115 122.820 -0.124 0.000 2.301 20 A HA 0.214 4.445 4.320 -0.148 0.000 0.287 20 A C -1.627 175.816 177.584 -0.234 0.000 1.274 20 A CA -1.472 50.463 52.037 -0.170 0.000 0.865 20 A CB 1.694 20.579 19.000 -0.191 0.000 1.324 20 A HN -0.691 7.288 8.150 -0.116 0.102 0.508 21 A N -2.849 119.820 122.820 -0.252 0.000 2.310 21 A HA 1.091 5.522 4.320 -0.363 -0.329 0.299 21 A C 0.404 177.732 177.584 -0.426 0.000 1.147 21 A CA -2.628 49.216 52.037 -0.322 0.000 0.818 21 A CB 1.425 20.277 19.000 -0.248 0.000 1.096 21 A HN -0.138 7.881 8.150 -0.218 0.000 0.495 22 S N 3.585 118.906 115.700 -0.631 0.000 2.562 22 S HA -0.149 3.834 4.470 -0.812 0.000 0.281 22 S C 1.104 175.242 174.600 -0.770 0.000 1.333 22 S CA -0.989 56.628 58.200 -0.971 0.000 1.052 22 S CB 1.194 63.305 63.200 -1.814 0.000 0.884 22 S HN -0.058 7.868 8.310 -0.640 0.000 0.506 23 A N 2.494 124.955 122.820 -0.598 0.000 2.024 23 A HA -0.094 4.207 4.320 -0.197 -0.099 0.220 23 A C 2.012 179.535 177.584 -0.102 0.000 1.164 23 A CA 2.767 54.662 52.037 -0.237 0.000 0.643 23 A CB -0.218 18.742 19.000 -0.066 0.000 0.806 23 A HN 0.594 8.362 8.150 -0.637 0.000 0.451 24 W N -6.877 114.400 121.300 -0.040 0.000 2.576 24 W HA 0.075 4.723 4.660 -0.020 0.000 0.275 24 W C -0.652 175.848 176.519 -0.032 0.000 1.241 24 W CA -0.286 57.042 57.345 -0.028 0.000 1.328 24 W CB 0.651 30.099 29.460 -0.019 0.000 1.092 24 W HN -0.167 7.567 8.180 -0.690 0.032 0.586 25 S N -0.396 115.127 115.700 -0.295 0.000 2.614 25 S HA 0.234 4.680 4.470 -0.039 0.000 0.275 25 S C -0.194 174.246 174.600 -0.266 0.000 1.161 25 S CA -0.626 57.492 58.200 -0.136 0.000 0.969 25 S CB 2.449 65.691 63.200 0.071 0.000 1.059 25 S HN -0.534 7.163 8.310 -0.875 0.088 0.482 26 R N 4.086 124.487 120.500 -0.165 0.000 2.369 26 R HA -0.134 4.073 4.340 -0.222 0.000 0.200 26 R C 0.638 176.843 176.300 -0.158 0.000 1.046 26 R CA 1.174 57.172 56.100 -0.170 0.000 1.057 26 R CB -0.696 29.541 30.300 -0.106 0.000 0.888 26 R HN 0.525 8.734 8.270 -0.103 0.000 0.474 27 N N -2.060 116.554 118.700 -0.143 0.000 2.415 27 N HA -0.079 4.617 4.740 -0.074 0.000 0.176 27 N C -0.458 174.933 175.510 -0.199 0.000 1.042 27 N CA 1.106 54.096 53.050 -0.099 0.000 0.902 27 N CB 0.804 39.283 38.487 -0.013 0.000 0.986 27 N HN 0.009 8.184 8.380 -0.137 0.122 0.447 28 I N 1.314 121.654 120.570 -0.383 0.000 2.352 28 I HA 0.003 3.505 4.170 -1.113 0.000 0.290 28 I C -1.061 174.578 176.117 -0.797 0.000 1.036 28 I CA 0.460 61.254 61.300 -0.844 0.000 1.336 28 I CB 0.184 37.682 38.000 -0.837 0.000 1.407 28 I HN -0.523 7.448 8.210 -0.352 0.028 0.497 29 R N 5.015 124.991 120.500 -0.873 0.000 2.648 29 R HA 0.352 4.780 4.340 -0.384 -0.319 0.341 29 R C -1.638 174.552 176.300 -0.184 0.000 1.154 29 R CA -0.788 55.070 56.100 -0.404 0.000 1.228 29 R CB 1.040 31.234 30.300 -0.178 0.000 1.311 29 R HN 0.333 7.854 8.270 -1.248 0.000 0.659 30 F N -1.672 118.256 119.950 -0.037 0.000 2.362 30 F HA 0.370 4.957 4.527 -0.008 -0.065 0.340 30 F C 0.418 176.209 175.800 -0.015 0.000 1.088 30 F CA -3.155 54.838 58.000 -0.012 0.000 1.096 30 F CB 0.616 39.623 39.000 0.012 0.000 1.486 30 F HN -0.666 7.076 8.300 -0.929 0.000 0.500 31 c N 1.378 120.113 118.600 0.225 0.000 2.773 31 c HA -0.051 4.683 4.570 0.074 -0.120 0.442 31 c C 0.211 174.366 174.090 0.107 0.000 1.028 31 c CA -0.305 56.093 56.329 0.115 0.000 1.164 31 c CB -3.124 39.441 42.510 0.093 0.000 1.593 31 c HN 0.103 8.496 8.230 0.272 0.000 0.557 32 I N 0.098 120.699 120.570 0.053 0.000 2.472 32 I HA 0.537 4.768 4.170 0.102 0.000 0.290 32 I C -1.925 174.206 176.117 0.023 0.000 1.016 32 I CA -3.289 58.034 61.300 0.038 0.000 1.348 32 I CB 0.442 38.403 38.000 -0.066 0.000 1.417 32 I HN 0.220 8.409 8.210 0.010 0.028 0.521 33 P HA 0.147 4.772 4.420 0.034 -0.184 0.268 33 P C -0.686 176.620 177.300 0.010 0.000 1.208 33 P CA -0.207 62.915 63.100 0.037 0.000 0.777 33 P CB 0.479 32.214 31.700 0.057 0.000 0.875 34 L N 0.302 121.529 121.223 0.008 0.000 2.454 34 L HA 0.068 4.392 4.340 -0.027 0.000 0.256 34 L C 0.783 177.653 176.870 -0.000 0.000 1.136 34 L CA -0.365 54.471 54.840 -0.006 0.000 0.804 34 L CB 0.977 43.038 42.059 0.002 0.000 1.181 34 L HN 0.210 8.450 8.230 0.017 0.000 0.469 35 G N 0.122 108.916 108.800 -0.010 0.000 2.442 35 G HA2 -0.039 3.923 3.960 0.003 0.000 0.249 35 G HA3 -0.039 3.917 3.960 -0.007 0.000 0.249 35 G C -1.592 173.316 174.900 0.012 0.000 1.263 35 G CA -0.474 44.626 45.100 -0.001 0.000 0.846 35 G HN 0.326 8.603 8.290 -0.022 0.000 0.555 36 N N 1.711 120.420 118.700 0.016 0.000 2.681 36 N HA 0.178 4.929 4.740 0.018 0.000 0.311 36 N C -0.153 175.368 175.510 0.018 0.000 1.303 36 N CA -1.042 52.019 53.050 0.018 0.000 0.926 36 N CB 2.244 40.742 38.487 0.018 0.000 1.136 36 N HN 0.022 8.412 8.380 0.017 0.000 0.592 37 S N -0.318 115.392 115.700 0.016 0.000 2.525 37 S HA -0.470 4.163 4.470 0.014 -0.154 0.285 37 S C 1.481 176.089 174.600 0.014 0.000 1.283 37 S CA 2.975 61.184 58.200 0.014 0.000 1.072 37 S CB -0.178 63.028 63.200 0.011 0.000 0.867 37 S HN 0.194 8.514 8.310 0.015 0.000 0.492 38 G N 6.634 115.442 108.800 0.014 0.000 2.176 38 G HA2 -0.469 3.498 3.960 0.011 0.000 0.253 38 G HA3 -0.469 3.498 3.960 0.012 0.000 0.253 38 G C -0.744 174.168 174.900 0.020 0.000 0.979 38 G CA -0.016 45.092 45.100 0.014 0.000 0.641 38 G HN 1.039 9.231 8.290 0.013 0.106 0.530 39 E N 0.407 120.621 120.200 0.023 0.000 2.319 39 E HA 0.151 4.516 4.350 0.026 0.000 0.268 39 E C -0.987 175.634 176.600 0.034 0.000 1.050 39 E CA -0.907 55.508 56.400 0.025 0.000 0.878 39 E CB 1.511 31.222 29.700 0.019 0.000 1.066 39 E HN -0.349 7.956 8.360 0.021 0.068 0.406 40 D N 0.749 121.171 120.400 0.037 0.000 2.389 40 D HA 0.064 4.877 4.640 0.084 -0.123 0.247 40 D C -0.391 175.934 176.300 0.042 0.000 1.128 40 D CA 1.111 55.148 54.000 0.061 0.000 0.884 40 D CB 1.223 42.064 40.800 0.069 0.000 1.194 40 D HN 0.219 8.607 8.370 0.030 0.000 0.441 41 c N 1.616 120.277 118.600 0.102 0.000 2.797 41 c HA 0.479 5.016 4.570 -0.055 0.000 0.306 41 c C -1.826 172.378 174.090 0.190 0.000 1.207 41 c CA -2.665 53.707 56.329 0.072 0.000 1.507 41 c CB 3.263 45.828 42.510 0.092 0.000 2.028 41 c HN 0.495 8.710 8.230 0.162 0.113 0.475 42 H N 1.983 121.047 119.070 -0.009 0.000 2.668 42 H HA 0.239 4.745 4.556 -0.084 0.000 0.303 42 H C -0.050 175.206 175.328 -0.121 0.000 1.074 42 H CA -2.709 53.293 56.048 -0.076 0.000 1.406 42 H CB 1.292 30.995 29.762 -0.099 0.000 1.442 42 H HN 0.145 8.408 8.280 -0.028 0.000 0.482 43 P HA -0.204 4.069 4.420 -0.244 0.000 0.218 43 P C -0.033 177.190 177.300 -0.129 0.000 1.148 43 P CA 1.595 64.453 63.100 -0.404 0.000 0.822 43 P CB 0.209 31.204 31.700 -1.176 0.000 0.784 44 A N -4.590 118.174 122.820 -0.092 0.000 2.066 44 A HA -0.039 4.309 4.320 0.046 0.000 0.218 44 A C -0.088 177.550 177.584 0.090 0.000 1.157 44 A CA 0.256 52.295 52.037 0.004 0.000 0.670 44 A CB -0.233 18.729 19.000 -0.063 0.000 0.804 44 A HN 0.224 8.260 8.150 -0.144 0.028 0.453 45 S N -0.736 115.001 115.700 0.062 0.000 2.505 45 S HA 0.001 4.351 4.470 -0.199 0.000 0.276 45 S C -0.990 173.768 174.600 0.263 0.000 1.274 45 S CA 0.640 58.843 58.200 0.005 0.000 1.053 45 S CB 0.516 63.674 63.200 -0.070 0.000 0.919 45 S HN -0.588 7.589 8.310 0.057 0.167 0.490 46 H N 4.229 123.459 119.070 0.267 0.000 2.509 46 H HA 0.048 4.701 4.556 0.160 0.000 0.359 46 H C -0.023 175.431 175.328 0.211 0.000 1.253 46 H CA -1.124 55.085 56.048 0.269 0.000 1.373 46 H CB 1.512 31.444 29.762 0.284 0.000 1.555 46 H HN 0.114 8.668 8.280 0.457 0.000 0.586 47 K N -0.459 120.093 120.400 0.254 0.000 2.469 47 K HA -0.206 4.190 4.320 0.126 0.000 0.274 47 K C -0.655 176.045 176.600 0.167 0.000 0.983 47 K CA 0.257 56.636 56.287 0.154 0.000 0.974 47 K CB 0.407 32.961 32.500 0.089 0.000 0.913 47 K HN -0.030 8.343 8.250 0.204 0.000 0.493 48 V N 3.358 123.341 119.914 0.115 0.000 2.546 48 V HA 0.164 4.481 4.120 0.142 -0.111 0.284 48 V C -1.402 174.736 176.094 0.074 0.000 1.050 48 V CA -2.866 59.495 62.300 0.102 0.000 0.981 48 V CB -0.560 31.304 31.823 0.068 0.000 0.990 48 V HN 0.652 8.896 8.190 0.090 0.000 0.474 49 P HA -0.004 4.619 4.420 0.093 -0.146 0.271 49 P C -1.822 175.552 177.300 0.124 0.000 1.216 49 P CA -0.764 62.387 63.100 0.085 0.000 0.771 49 P CB 0.313 32.045 31.700 0.053 0.000 0.864 50 Y N 5.049 125.359 120.300 0.017 0.000 2.632 50 Y HA -0.205 4.526 4.550 0.054 -0.149 0.329 50 Y C 0.200 176.107 175.900 0.012 0.000 1.174 50 Y CA 0.368 58.479 58.100 0.017 0.000 1.469 50 Y CB 1.294 39.740 38.460 -0.022 0.000 1.242 50 Y HN 0.863 9.786 8.280 0.236 -0.501 0.540 51 D N 6.621 126.729 120.400 -0.486 0.000 2.885 51 D HA -0.070 4.436 4.640 -0.224 0.000 0.234 51 D C -0.402 175.515 176.300 -0.638 0.000 1.129 51 D CA -0.273 53.484 54.000 -0.405 0.000 0.991 51 D CB -2.255 38.436 40.800 -0.182 0.000 1.137 51 D HN 0.130 8.272 8.370 -0.380 0.000 0.459 52 G N -0.672 107.763 108.800 -0.607 0.000 2.491 52 G HA2 -0.049 3.793 3.960 -0.196 0.000 0.183 52 G HA3 -0.049 3.625 3.960 -0.476 0.000 0.183 52 G C -2.903 171.996 174.900 -0.001 0.000 1.221 52 G CA 0.038 44.922 45.100 -0.359 0.000 0.996 52 G HN -0.044 7.918 8.290 -0.421 0.075 0.474 53 K N 0.355 120.866 120.400 0.185 0.000 2.468 53 K HA 0.276 4.741 4.320 0.241 0.000 0.252 53 K C -1.732 175.009 176.600 0.235 0.000 0.932 53 K CA -0.440 55.980 56.287 0.222 0.000 0.794 53 K CB 1.706 34.252 32.500 0.078 0.000 1.241 53 K HN 0.044 8.366 8.250 0.119 0.000 0.428 54 R N 1.102 121.636 120.500 0.057 0.000 2.522 54 R HA 0.082 4.396 4.340 -0.042 0.000 0.273 54 R C 0.140 176.365 176.300 -0.126 0.000 1.133 54 R CA -0.118 55.922 56.100 -0.099 0.000 0.969 54 R CB 1.766 31.840 30.300 -0.378 0.000 1.235 54 R HN 0.383 8.676 8.270 0.037 0.000 0.433 55 L N 6.224 127.392 121.223 -0.092 0.000 2.873 55 L HA 0.148 4.429 4.340 -0.099 0.000 0.236 55 L C -0.892 175.918 176.870 -0.100 0.000 1.375 55 L CA -0.546 54.239 54.840 -0.091 0.000 1.239 55 L CB -1.102 40.917 42.059 -0.067 0.000 1.603 55 L HN 0.414 8.600 8.230 -0.072 0.000 0.430 56 S N 1.997 117.622 115.700 -0.126 0.000 2.537 56 S HA 0.194 4.642 4.470 -0.037 0.000 0.275 56 S C 0.229 174.751 174.600 -0.130 0.000 1.272 56 S CA -0.549 57.599 58.200 -0.087 0.000 1.050 56 S CB 1.319 64.476 63.200 -0.072 0.000 0.961 56 S HN -0.619 7.503 8.310 -0.165 0.089 0.496 57 S N 3.493 119.133 115.700 -0.101 0.000 2.768 57 S HA 0.084 4.524 4.470 -0.222 -0.103 0.246 57 S C -1.607 172.861 174.600 -0.220 0.000 1.006 57 S CA 0.470 58.566 58.200 -0.172 0.000 1.075 57 S CB -0.066 63.052 63.200 -0.137 0.000 0.786 57 S HN 0.462 8.759 8.310 -0.021 0.000 0.468 58 L N -1.209 119.853 121.223 -0.269 0.000 2.543 58 L HA 0.199 4.376 4.340 -0.273 0.000 0.265 58 L C -2.532 174.154 176.870 -0.307 0.000 0.945 58 L CA 0.075 54.709 54.840 -0.343 0.000 0.869 58 L CB 2.814 44.520 42.059 -0.588 0.000 1.294 58 L HN -0.742 7.232 8.230 -0.241 0.111 0.405 59 c N 6.440 124.909 118.600 -0.219 0.000 2.652 59 c HA 0.318 4.790 4.570 -0.163 0.000 0.412 59 c C -1.296 172.711 174.090 -0.138 0.000 1.294 59 c CA -1.299 54.937 56.329 -0.157 0.000 2.127 59 c CB -1.562 40.888 42.510 -0.099 0.000 2.691 59 c HN 0.582 8.694 8.230 -0.197 0.000 0.615 60 P HA -0.012 4.375 4.420 -0.056 0.000 0.296 60 P C -0.866 176.427 177.300 -0.012 0.000 1.295 60 P CA -0.662 62.413 63.100 -0.043 0.000 0.754 60 P CB 0.905 32.609 31.700 0.006 0.000 1.311 61 c N -1.947 116.666 118.600 0.022 0.000 2.644 61 c HA 0.048 4.764 4.570 0.018 -0.136 0.417 61 c C 0.752 174.858 174.090 0.026 0.000 1.304 61 c CA 0.778 57.123 56.329 0.027 0.000 2.035 61 c CB -0.504 42.033 42.510 0.044 0.000 2.673 61 c HN 0.369 8.623 8.230 0.039 0.000 0.602 62 K N 4.042 124.455 120.400 0.022 0.000 2.380 62 K HA -0.113 4.220 4.320 0.022 0.000 0.267 62 K C 0.159 176.774 176.600 0.026 0.000 0.990 62 K CA -0.139 56.161 56.287 0.022 0.000 0.946 62 K CB 0.074 32.586 32.500 0.020 0.000 0.937 62 K HN 0.391 8.653 8.250 0.019 0.000 0.491 63 S N 3.253 118.969 115.700 0.026 0.000 2.673 63 S HA -0.305 4.182 4.470 0.029 0.000 0.308 63 S C 1.232 175.845 174.600 0.022 0.000 1.246 63 S CA 2.804 61.020 58.200 0.026 0.000 1.077 63 S CB -0.567 62.647 63.200 0.024 0.000 0.814 63 S HN 0.308 8.633 8.310 0.026 0.000 0.503 64 G N 3.927 112.741 108.800 0.022 0.000 2.339 64 G HA2 -0.345 3.625 3.960 0.017 0.000 0.209 64 G HA3 -0.345 3.625 3.960 0.017 0.000 0.209 64 G C -1.177 173.734 174.900 0.019 0.000 1.015 64 G CA -0.336 44.775 45.100 0.018 0.000 0.635 64 G HN 0.287 8.592 8.290 0.024 0.000 0.499 65 L N 1.131 122.368 121.223 0.022 0.000 2.399 65 L HA 0.173 4.524 4.340 0.019 0.000 0.266 65 L C -0.738 176.151 176.870 0.031 0.000 1.114 65 L CA -0.460 54.394 54.840 0.024 0.000 0.804 65 L CB 0.867 42.941 42.059 0.024 0.000 1.146 65 L HN -0.182 7.984 8.230 0.024 0.078 0.451 66 T N 1.646 116.218 114.554 0.030 0.000 2.797 66 T HA 0.110 4.488 4.350 0.047 0.000 0.279 66 T C -1.515 173.218 174.700 0.055 0.000 0.991 66 T CA -0.417 61.707 62.100 0.040 0.000 0.979 66 T CB 1.420 70.304 68.868 0.028 0.000 0.943 66 T HN -0.140 8.006 8.240 0.023 0.108 0.444 67 c N 8.975 127.631 118.600 0.093 0.000 2.394 67 c HA 0.180 4.970 4.570 0.122 -0.146 0.362 67 c C -0.952 173.252 174.090 0.190 0.000 1.268 67 c CA -0.933 55.489 56.329 0.154 0.000 1.828 67 c CB -1.344 41.285 42.510 0.198 0.000 2.442 67 c HN 0.727 9.013 8.230 0.094 0.000 0.549 68 S N 6.727 122.458 115.700 0.051 0.000 2.570 68 S HA 0.226 4.522 4.470 -0.290 0.000 0.270 68 S C -2.019 172.194 174.600 -0.645 0.000 1.149 68 S CA -0.705 57.334 58.200 -0.270 0.000 0.837 68 S CB 1.756 64.852 63.200 -0.173 0.000 1.124 68 S HN 0.682 9.016 8.310 0.039 0.000 0.465 69 K N 4.624 124.234 120.400 -1.316 0.000 2.395 69 K HA -0.190 3.727 4.320 -0.821 -0.090 0.283 69 K C -0.598 175.783 176.600 -0.365 0.000 1.068 69 K CA 1.313 57.040 56.287 -0.933 0.000 1.039 69 K CB -0.067 31.946 32.500 -0.813 0.000 0.924 69 K HN 0.387 7.729 8.250 -1.513 0.000 0.468 70 S N 6.426 122.010 115.700 -0.195 0.000 2.384 70 S HA 0.235 4.640 4.470 -0.109 0.000 0.227 70 S C -0.717 173.853 174.600 -0.051 0.000 1.257 70 S CA -0.805 57.336 58.200 -0.100 0.000 1.249 70 S CB 0.843 64.005 63.200 -0.063 0.000 1.018 70 S HN 0.250 8.467 8.310 -0.155 0.000 0.478 71 G N 2.685 111.454 108.800 -0.051 0.000 1.894 71 G HA2 -0.133 3.816 3.960 -0.019 0.000 0.076 71 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.076 71 G C -1.020 173.880 174.900 0.001 0.000 0.954 71 G CA 0.355 45.445 45.100 -0.017 0.000 1.214 71 G HN -0.410 7.775 8.290 -0.082 0.056 0.409 72 E N 2.159 122.374 120.200 0.025 0.000 2.140 72 E HA -0.068 4.303 4.350 0.035 0.000 0.191 72 E C -0.094 176.557 176.600 0.084 0.000 0.973 72 E CA 1.378 57.804 56.400 0.044 0.000 0.829 72 E CB 0.213 29.937 29.700 0.040 0.000 0.781 72 E HN 0.415 8.791 8.360 0.027 0.000 0.466 73 K N -2.500 117.967 120.400 0.111 0.000 2.126 73 K HA 0.270 4.768 4.320 0.295 0.000 0.245 73 K C -1.793 174.973 176.600 0.278 0.000 1.068 73 K CA -1.644 54.781 56.287 0.230 0.000 0.877 73 K CB 3.144 35.755 32.500 0.186 0.000 1.406 73 K HN -0.957 7.342 8.250 0.081 0.000 0.490 74 F N -1.709 118.265 119.950 0.040 0.000 2.396 74 F HA 0.243 4.924 4.527 0.030 -0.136 0.343 74 F C 0.078 175.902 175.800 0.041 0.000 1.104 74 F CA -1.170 56.854 58.000 0.040 0.000 1.161 74 F CB 0.641 39.670 39.000 0.049 0.000 1.146 74 F HN 0.372 9.014 8.300 0.571 0.000 0.522 75 K N 1.146 121.619 120.400 0.121 0.000 2.477 75 K HA 0.748 5.318 4.320 0.101 -0.190 0.255 75 K C -1.073 175.560 176.600 0.056 0.000 0.952 75 K CA -1.618 54.717 56.287 0.079 0.000 0.826 75 K CB 5.130 37.653 32.500 0.038 0.000 1.331 75 K HN 1.154 9.306 8.250 0.023 0.112 0.437 76 c N 1.980 120.609 118.600 0.049 0.000 2.585 76 c HA 0.454 5.240 4.570 0.048 -0.187 0.406 76 c C -0.317 173.785 174.090 0.020 0.000 1.312 76 c CA 0.355 56.707 56.329 0.038 0.000 1.924 76 c CB -1.611 40.919 42.510 0.034 0.000 2.578 76 c HN 0.766 8.916 8.230 0.048 0.108 0.580 77 S N 0.000 115.709 115.700 0.015 0.000 0.000 77 S HA 0.000 4.474 4.470 0.006 0.000 0.000 77 S CA 0.000 58.203 58.200 0.005 0.000 0.000 77 S CB 0.000 63.195 63.200 -0.008 0.000 0.000 77 S HN 0.000 8.322 8.310 0.021 0.000 0.000