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 1beg_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAcTATQQTA AYKTLVSILS DASFNQcSTD SGYSMLTAKA LPTTAQYKLM DATA SEQUENCE cASTAcNTMI KKIVTLNPPN cDLTVPTSGL VLNVYSYANG FSNKcSSL 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 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 1 T C 0.000 174.689 174.700 -0.018 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 2 A N 1.644 124.453 122.820 -0.019 0.000 2.438 2 A HA -0.413 4.064 4.320 -0.021 -0.170 0.686 2 A C -0.388 177.175 177.584 -0.034 0.000 0.140 2 A CA 0.411 52.434 52.037 -0.023 0.000 0.026 2 A CB -0.379 18.609 19.000 -0.020 0.000 3.973 2 A HN -0.043 8.097 8.150 -0.016 0.000 0.548 3 c N 0.760 119.331 118.600 -0.048 0.000 2.601 3 c HA 0.027 4.566 4.570 -0.052 0.000 0.409 3 c C -0.102 173.944 174.090 -0.072 0.000 1.293 3 c CA -0.607 55.683 56.329 -0.065 0.000 2.101 3 c CB -0.001 42.451 42.510 -0.096 0.000 2.639 3 c HN 0.164 8.364 8.230 -0.049 0.000 0.592 4 T N 3.570 118.087 114.554 -0.062 0.000 2.900 4 T HA 0.182 4.500 4.350 -0.054 0.000 0.295 4 T C -0.878 173.793 174.700 -0.048 0.000 1.044 4 T CA -0.493 61.577 62.100 -0.051 0.000 0.995 4 T CB 3.191 72.040 68.868 -0.031 0.000 1.072 4 T HN -0.214 7.993 8.240 -0.055 0.000 0.473 5 A N 4.720 127.517 122.820 -0.038 0.000 5.318 5 A HA -0.431 3.884 4.320 -0.009 0.000 0.329 5 A C 1.078 178.644 177.584 -0.030 0.000 1.789 5 A CA 2.216 54.240 52.037 -0.021 0.000 0.711 5 A CB -1.520 17.474 19.000 -0.010 0.000 1.398 5 A HN 0.463 8.594 8.150 -0.032 0.000 0.392 6 T N 2.824 117.368 114.554 -0.017 0.000 2.803 6 T HA -0.318 4.030 4.350 -0.003 0.000 0.269 6 T C 2.212 176.893 174.700 -0.032 0.000 1.052 6 T CA 3.179 65.272 62.100 -0.012 0.000 1.136 6 T CB -0.404 68.465 68.868 0.000 0.000 0.864 6 T HN -0.009 8.225 8.240 -0.010 0.000 0.467 7 Q N -0.019 119.756 119.800 -0.042 0.000 2.061 7 Q HA -0.377 3.947 4.340 -0.027 0.000 0.204 7 Q C 2.249 178.188 176.000 -0.102 0.000 0.984 7 Q CA 3.712 59.485 55.803 -0.050 0.000 0.846 7 Q CB -0.440 28.270 28.738 -0.047 0.000 0.902 7 Q HN -0.410 7.816 8.270 -0.037 0.021 0.421 8 Q N -0.963 118.738 119.800 -0.166 0.000 2.016 8 Q HA -0.289 3.840 4.340 -0.351 0.000 0.200 8 Q C 2.319 178.007 176.000 -0.519 0.000 0.978 8 Q CA 3.415 58.999 55.803 -0.365 0.000 0.833 8 Q CB -0.286 28.224 28.738 -0.379 0.000 0.895 8 Q HN -0.435 7.758 8.270 -0.128 0.000 0.427 9 T N 0.589 114.988 114.554 -0.258 0.000 2.915 9 T HA -0.283 4.129 4.350 0.103 0.000 0.269 9 T C 1.465 176.191 174.700 0.044 0.000 1.071 9 T CA 3.085 65.192 62.100 0.011 0.000 1.132 9 T CB -0.229 68.724 68.868 0.141 0.000 0.878 9 T HN -0.439 7.705 8.240 -0.161 0.000 0.479 10 A N 0.927 123.741 122.820 -0.010 0.000 1.873 10 A HA -0.368 3.976 4.320 0.041 0.000 0.215 10 A C 1.340 178.939 177.584 0.025 0.000 1.186 10 A CA 3.305 55.354 52.037 0.020 0.000 0.616 10 A CB -0.712 18.295 19.000 0.012 0.000 0.823 10 A HN 0.069 8.168 8.150 -0.046 0.023 0.442 11 A N -1.762 121.043 122.820 -0.026 0.000 1.940 11 A HA -0.251 4.084 4.320 0.025 0.000 0.219 11 A C 1.812 179.426 177.584 0.050 0.000 1.176 11 A CA 2.785 54.813 52.037 -0.015 0.000 0.631 11 A CB -0.780 18.171 19.000 -0.083 0.000 0.814 11 A HN -0.458 7.648 8.150 -0.073 0.000 0.446 12 Y N -1.315 118.990 120.300 0.008 0.000 2.070 12 Y HA -0.438 4.106 4.550 -0.010 0.000 0.279 12 Y C 2.210 178.108 175.900 -0.004 0.000 1.134 12 Y CA 1.308 59.406 58.100 -0.003 0.000 1.113 12 Y CB -0.767 37.690 38.460 -0.005 0.000 0.981 12 Y HN -0.178 7.851 8.280 -0.056 0.218 0.487 13 K N -1.413 119.099 120.400 0.187 0.000 2.077 13 K HA -0.468 3.898 4.320 0.077 0.000 0.213 13 K C 2.581 179.224 176.600 0.071 0.000 1.051 13 K CA 3.645 59.989 56.287 0.095 0.000 0.929 13 K CB -0.167 32.376 32.500 0.072 0.000 0.715 13 K HN -0.167 8.204 8.250 0.203 0.000 0.451 14 T N 1.411 116.009 114.554 0.074 0.000 2.588 14 T HA -0.346 4.033 4.350 0.050 0.000 0.261 14 T C 1.696 176.431 174.700 0.058 0.000 1.069 14 T CA 4.067 66.203 62.100 0.060 0.000 1.172 14 T CB -0.209 68.695 68.868 0.061 0.000 0.863 14 T HN -0.659 7.627 8.240 0.081 0.002 0.408 15 L N 0.495 121.759 121.223 0.068 0.000 1.951 15 L HA -0.392 3.967 4.340 0.031 0.000 0.222 15 L C 1.703 178.579 176.870 0.010 0.000 1.078 15 L CA 3.628 58.495 54.840 0.045 0.000 0.778 15 L CB -0.230 41.870 42.059 0.068 0.000 0.893 15 L HN -0.155 8.124 8.230 0.081 0.000 0.436 16 V N -2.110 117.822 119.914 0.030 0.000 2.278 16 V HA -0.570 3.514 4.120 -0.059 0.000 0.251 16 V C 2.433 178.507 176.094 -0.033 0.000 1.062 16 V CA 3.982 66.267 62.300 -0.025 0.000 1.038 16 V CB -1.268 30.533 31.823 -0.037 0.000 0.646 16 V HN 0.063 8.308 8.190 0.093 0.000 0.447 17 S N -1.631 114.066 115.700 -0.005 0.000 2.383 17 S HA -0.290 4.172 4.470 -0.013 0.000 0.229 17 S C 1.943 176.538 174.600 -0.008 0.000 1.030 17 S CA 3.056 61.254 58.200 -0.004 0.000 1.002 17 S CB -0.286 62.921 63.200 0.012 0.000 0.829 17 S HN -0.512 7.808 8.310 0.017 0.000 0.467 18 I N 1.050 121.615 120.570 -0.007 0.000 2.202 18 I HA -0.288 3.901 4.170 0.032 0.000 0.242 18 I C 1.592 177.664 176.117 -0.074 0.000 1.091 18 I CA 1.602 62.901 61.300 -0.001 0.000 1.368 18 I CB 0.108 38.127 38.000 0.032 0.000 1.058 18 I HN -0.557 7.550 8.210 -0.000 0.103 0.410 19 L N -2.963 118.166 121.223 -0.157 0.000 2.013 19 L HA -0.331 3.755 4.340 -0.422 0.000 0.212 19 L C 1.560 178.355 176.870 -0.125 0.000 1.073 19 L CA 2.824 57.521 54.840 -0.238 0.000 0.753 19 L CB -0.694 41.239 42.059 -0.210 0.000 0.890 19 L HN -0.608 7.545 8.230 -0.128 0.000 0.432 20 S N -3.163 112.494 115.700 -0.072 0.000 2.763 20 S HA -0.020 4.427 4.470 -0.038 0.000 0.237 20 S C -1.035 173.559 174.600 -0.009 0.000 0.966 20 S CA 0.177 58.355 58.200 -0.038 0.000 1.017 20 S CB 0.443 63.621 63.200 -0.037 0.000 0.780 20 S HN -0.714 7.554 8.310 -0.071 0.000 0.476 21 D N 0.966 121.371 120.400 0.009 0.000 2.498 21 D HA 0.165 4.821 4.640 0.027 0.000 0.247 21 D C -0.452 175.891 176.300 0.072 0.000 1.070 21 D CA -0.855 53.169 54.000 0.038 0.000 0.842 21 D CB 2.887 43.715 40.800 0.047 0.000 1.361 21 D HN -0.753 7.517 8.370 -0.000 0.100 0.484 22 A N 6.494 129.347 122.820 0.056 0.000 2.024 22 A HA -0.261 4.098 4.320 0.066 0.000 0.220 22 A C 1.595 179.223 177.584 0.072 0.000 1.164 22 A CA 2.510 54.583 52.037 0.059 0.000 0.643 22 A CB -0.509 18.512 19.000 0.035 0.000 0.806 22 A HN 0.499 8.673 8.150 0.039 0.000 0.451 23 S N -1.629 114.117 115.700 0.076 0.000 2.359 23 S HA -0.264 4.227 4.470 0.035 0.000 0.224 23 S C 1.799 176.454 174.600 0.091 0.000 1.035 23 S CA 3.231 61.471 58.200 0.067 0.000 1.018 23 S CB -0.336 62.902 63.200 0.063 0.000 0.876 23 S HN -0.052 8.391 8.310 0.070 -0.092 0.448 24 F N 1.412 121.365 119.950 0.005 0.000 2.095 24 F HA -0.255 4.284 4.527 0.019 0.000 0.298 24 F C 1.482 177.285 175.800 0.005 0.000 1.104 24 F CA 3.708 61.714 58.000 0.010 0.000 1.232 24 F CB -0.154 38.850 39.000 0.008 0.000 0.987 24 F HN -0.756 7.708 8.300 0.273 0.000 0.475 25 N N -0.783 118.029 118.700 0.186 0.000 2.036 25 N HA -0.464 4.342 4.740 0.110 0.000 0.195 25 N C 2.287 177.788 175.510 -0.014 0.000 1.037 25 N CA 3.880 56.981 53.050 0.086 0.000 0.855 25 N CB -0.074 38.464 38.487 0.085 0.000 1.033 25 N HN -0.603 7.929 8.380 0.253 0.000 0.423 26 Q N -0.445 119.348 119.800 -0.011 0.000 2.061 26 Q HA -0.342 3.986 4.340 -0.021 0.000 0.204 26 Q C 2.160 178.119 176.000 -0.067 0.000 0.984 26 Q CA 3.348 59.134 55.803 -0.029 0.000 0.846 26 Q CB -0.267 28.462 28.738 -0.015 0.000 0.902 26 Q HN -0.317 7.965 8.270 0.019 0.000 0.421 27 c N 1.081 119.612 118.600 -0.114 0.000 2.418 27 c HA -0.254 4.257 4.570 -0.097 0.000 0.280 27 c C 2.447 176.431 174.090 -0.177 0.000 1.223 27 c CA 3.212 59.448 56.329 -0.155 0.000 1.736 27 c CB -1.443 40.930 42.510 -0.227 0.000 2.056 27 c HN -0.117 8.049 8.230 -0.107 0.000 0.459 28 S N -0.261 115.258 115.700 -0.300 0.000 2.400 28 S HA -0.342 4.115 4.470 -0.196 -0.104 0.232 28 S C 1.600 176.136 174.600 -0.106 0.000 1.025 28 S CA 3.327 61.384 58.200 -0.237 0.000 0.993 28 S CB -0.727 62.285 63.200 -0.314 0.000 0.808 28 S HN 0.175 8.217 8.310 -0.446 0.000 0.478 29 T N 2.505 117.011 114.554 -0.079 0.000 2.777 29 T HA -0.230 4.101 4.350 -0.031 0.000 0.266 29 T C 1.391 176.073 174.700 -0.030 0.000 1.040 29 T CA 3.925 66.002 62.100 -0.039 0.000 1.141 29 T CB -0.112 68.742 68.868 -0.024 0.000 0.868 29 T HN -0.370 7.711 8.240 -0.093 0.103 0.444 30 D N -0.103 120.277 120.400 -0.034 0.000 2.085 30 D HA -0.073 4.559 4.640 -0.014 0.000 0.199 30 D C 1.521 177.813 176.300 -0.013 0.000 0.981 30 D CA 2.640 56.628 54.000 -0.020 0.000 0.834 30 D CB 0.640 41.427 40.800 -0.020 0.000 0.992 30 D HN -0.490 7.852 8.370 -0.048 0.000 0.457 31 S N -1.872 113.819 115.700 -0.015 0.000 2.356 31 S HA -0.100 4.372 4.470 0.004 0.000 0.219 31 S C 1.240 175.848 174.600 0.012 0.000 1.036 31 S CA 1.804 60.005 58.200 0.002 0.000 0.965 31 S CB 2.078 65.283 63.200 0.008 0.000 0.864 31 S HN -0.358 7.934 8.310 -0.029 0.000 0.471 32 G N 0.756 109.561 108.800 0.007 0.000 2.352 32 G HA2 -0.343 3.681 3.960 -0.008 0.000 0.204 32 G HA3 -0.343 3.631 3.960 0.023 0.000 0.204 32 G C -1.241 173.678 174.900 0.032 0.000 1.004 32 G CA -0.348 44.760 45.100 0.012 0.000 0.648 32 G HN -0.453 7.828 8.290 -0.014 0.000 0.491 33 Y N 1.528 121.787 120.300 -0.069 0.000 2.717 33 Y HA -0.224 4.303 4.550 -0.038 0.000 0.330 33 Y C -1.481 174.378 175.900 -0.067 0.000 1.217 33 Y CA 0.228 58.290 58.100 -0.062 0.000 1.506 33 Y CB 0.599 39.011 38.460 -0.079 0.000 1.268 33 Y HN -0.689 7.681 8.280 0.149 0.000 0.561 34 S N 6.240 121.537 115.700 -0.672 0.000 2.653 34 S HA 0.179 4.471 4.470 -0.298 0.000 0.272 34 S C -0.284 173.973 174.600 -0.571 0.000 1.221 34 S CA -1.534 56.406 58.200 -0.433 0.000 1.149 34 S CB 1.317 64.421 63.200 -0.161 0.000 1.029 34 S HN 0.067 7.946 8.310 -0.718 0.000 0.481 35 M N 6.297 125.634 119.600 -0.438 0.000 2.229 35 M HA -0.253 4.026 4.480 -0.335 0.000 0.264 35 M C 1.085 177.360 176.300 -0.041 0.000 1.063 35 M CA 2.999 58.191 55.300 -0.180 0.000 1.114 35 M CB 0.028 32.730 32.600 0.170 0.000 1.387 35 M HN 0.702 8.863 8.290 -0.215 0.000 0.420 36 L N -3.394 117.839 121.223 0.017 0.000 2.129 36 L HA -0.269 4.011 4.340 -0.100 0.000 0.212 36 L C 0.203 177.042 176.870 -0.051 0.000 1.087 36 L CA 2.368 57.170 54.840 -0.062 0.000 0.757 36 L CB -0.057 41.952 42.059 -0.084 0.000 0.896 36 L HN -0.169 8.172 8.230 0.184 0.000 0.434 37 T N -3.368 111.155 114.554 -0.052 0.000 3.732 37 T HA 0.085 4.415 4.350 -0.033 0.000 0.234 37 T C -1.601 173.070 174.700 -0.049 0.000 1.146 37 T CA -0.680 61.394 62.100 -0.042 0.000 1.454 37 T CB 0.049 68.899 68.868 -0.031 0.000 0.910 37 T HN -0.733 7.443 8.240 -0.068 0.023 0.640 38 A N 2.476 125.266 122.820 -0.049 0.000 2.513 38 A HA 0.299 4.617 4.320 -0.003 0.000 0.296 38 A C -2.417 175.187 177.584 0.035 0.000 1.052 38 A CA 0.057 52.081 52.037 -0.021 0.000 0.714 38 A CB 2.145 21.098 19.000 -0.078 0.000 1.279 38 A HN -0.759 7.365 8.150 -0.045 0.000 0.397 39 K N -0.605 119.828 120.400 0.054 0.000 3.129 39 K HA 0.132 4.493 4.320 0.069 0.000 0.224 39 K C -1.354 175.299 176.600 0.088 0.000 1.249 39 K CA -1.381 54.945 56.287 0.065 0.000 1.177 39 K CB -2.148 30.376 32.500 0.040 0.000 1.393 39 K HN 0.282 8.559 8.250 0.046 0.000 0.459 40 A N -0.108 122.797 122.820 0.142 0.000 2.547 40 A HA 0.075 4.452 4.320 0.096 0.000 0.298 40 A C -1.998 175.691 177.584 0.175 0.000 1.062 40 A CA -0.374 51.743 52.037 0.134 0.000 0.748 40 A CB 1.231 20.297 19.000 0.110 0.000 1.288 40 A HN -0.543 7.660 8.150 0.191 0.061 0.396 41 L N 2.353 123.614 121.223 0.064 0.000 2.439 41 L HA 0.066 4.291 4.340 -0.191 0.000 0.269 41 L C -0.985 175.720 176.870 -0.275 0.000 1.179 41 L CA -1.585 53.187 54.840 -0.113 0.000 0.828 41 L CB 0.102 42.150 42.059 -0.018 0.000 1.106 41 L HN 0.143 8.411 8.230 0.064 0.000 0.467 42 P HA 0.139 4.363 4.420 -0.328 0.000 0.274 42 P C -1.317 175.814 177.300 -0.281 0.000 1.231 42 P CA -0.995 61.768 63.100 -0.562 0.000 0.790 42 P CB 0.398 31.564 31.700 -0.890 0.000 0.951 43 T N -1.872 112.609 114.554 -0.122 0.000 2.856 43 T HA -0.142 4.235 4.350 0.045 0.000 0.306 43 T C 1.237 175.993 174.700 0.095 0.000 1.062 43 T CA -0.156 61.948 62.100 0.007 0.000 1.083 43 T CB 0.566 69.436 68.868 0.005 0.000 0.984 43 T HN -0.149 8.022 8.240 -0.115 0.000 0.542 44 T N 2.281 116.919 114.554 0.140 0.000 2.721 44 T HA -0.421 4.102 4.350 0.287 0.000 0.268 44 T C 1.656 176.424 174.700 0.113 0.000 1.038 44 T CA 4.376 66.566 62.100 0.150 0.000 1.145 44 T CB -0.299 68.593 68.868 0.039 0.000 0.858 44 T HN 0.350 8.644 8.240 0.089 0.000 0.459 45 A N -0.376 122.479 122.820 0.058 0.000 1.877 45 A HA -0.180 4.162 4.320 0.038 0.000 0.216 45 A C 2.245 179.847 177.584 0.030 0.000 1.186 45 A CA 3.169 55.228 52.037 0.036 0.000 0.620 45 A CB -0.970 18.042 19.000 0.020 0.000 0.822 45 A HN 0.246 8.402 8.150 0.045 0.022 0.443 46 Q N -1.590 118.206 119.800 -0.007 0.000 2.096 46 Q HA -0.321 4.000 4.340 -0.030 0.000 0.204 46 Q C 2.696 178.650 176.000 -0.077 0.000 0.982 46 Q CA 2.904 58.665 55.803 -0.069 0.000 0.850 46 Q CB -0.335 28.303 28.738 -0.165 0.000 0.901 46 Q HN -0.418 7.773 8.270 -0.011 0.073 0.422 47 Y N -0.057 120.206 120.300 -0.063 0.000 2.128 47 Y HA -0.369 4.134 4.550 -0.078 0.000 0.284 47 Y C 2.086 177.991 175.900 0.008 0.000 1.154 47 Y CA 3.861 61.911 58.100 -0.083 0.000 1.149 47 Y CB -0.356 37.995 38.460 -0.181 0.000 0.976 47 Y HN -0.027 8.181 8.280 0.039 0.096 0.505 48 K N -0.267 120.230 120.400 0.163 0.000 1.991 48 K HA -0.442 3.944 4.320 0.110 0.000 0.212 48 K C 2.224 178.878 176.600 0.091 0.000 1.049 48 K CA 3.525 59.874 56.287 0.104 0.000 0.932 48 K CB -0.157 32.382 32.500 0.064 0.000 0.717 48 K HN -0.505 7.836 8.250 0.152 0.000 0.441 49 L N -2.528 118.734 121.223 0.065 0.000 2.043 49 L HA -0.305 4.057 4.340 0.037 0.000 0.212 49 L C 2.891 179.796 176.870 0.059 0.000 1.075 49 L CA 3.164 58.032 54.840 0.046 0.000 0.752 49 L CB -0.840 41.234 42.059 0.026 0.000 0.891 49 L HN -0.355 7.908 8.230 0.055 0.000 0.432 50 M N -0.921 118.734 119.600 0.091 0.000 2.117 50 M HA -0.402 4.113 4.480 0.059 0.000 0.262 50 M C 2.524 178.907 176.300 0.139 0.000 1.065 50 M CA 3.658 59.034 55.300 0.126 0.000 1.114 50 M CB -0.111 32.646 32.600 0.261 0.000 1.361 50 M HN -0.201 8.134 8.290 0.088 0.007 0.408 51 c N -5.124 113.601 118.600 0.208 0.000 2.410 51 c HA -0.196 4.485 4.570 0.185 0.000 0.281 51 c C 0.686 174.816 174.090 0.067 0.000 1.318 51 c CA 0.937 57.367 56.329 0.168 0.000 1.776 51 c CB -1.282 41.336 42.510 0.179 0.000 1.942 51 c HN -0.521 7.762 8.230 0.230 0.085 0.508 52 A N -2.898 119.952 122.820 0.050 0.000 3.308 52 A HA 0.161 4.488 4.320 0.012 0.000 0.275 52 A C -1.400 176.191 177.584 0.012 0.000 0.950 52 A CA -0.422 51.628 52.037 0.022 0.000 0.987 52 A CB 0.301 19.315 19.000 0.024 0.000 1.146 52 A HN -0.584 7.570 8.150 0.062 0.033 0.488 53 S N -0.464 115.237 115.700 0.002 0.000 2.603 53 S HA 0.186 4.654 4.470 -0.004 0.000 0.232 53 S C 0.156 174.744 174.600 -0.019 0.000 1.016 53 S CA -0.355 57.840 58.200 -0.008 0.000 0.976 53 S CB 0.795 63.988 63.200 -0.011 0.000 0.921 53 S HN 0.056 8.364 8.310 -0.003 0.000 0.516 54 T N 1.818 116.359 114.554 -0.021 0.000 13.429 54 T HA -0.591 3.745 4.350 -0.023 0.000 0.419 54 T C 0.685 175.366 174.700 -0.032 0.000 1.442 54 T CA 3.497 65.583 62.100 -0.023 0.000 2.357 54 T CB -1.685 67.173 68.868 -0.015 0.000 2.797 54 T HN -0.058 8.170 8.240 -0.020 0.000 0.566 55 A N 2.292 125.094 122.820 -0.031 0.000 1.865 55 A HA -0.274 4.034 4.320 -0.020 0.000 0.217 55 A C 1.407 178.960 177.584 -0.053 0.000 1.191 55 A CA 3.355 55.372 52.037 -0.033 0.000 0.623 55 A CB -0.315 18.663 19.000 -0.037 0.000 0.826 55 A HN 0.001 8.097 8.150 -0.027 0.037 0.444 56 c N -1.122 117.434 118.600 -0.073 0.000 2.398 56 c HA -0.323 4.182 4.570 -0.109 0.000 0.276 56 c C 2.056 176.043 174.090 -0.172 0.000 1.222 56 c CA 4.007 60.268 56.329 -0.113 0.000 1.746 56 c CB -2.003 40.454 42.510 -0.088 0.000 2.039 56 c HN 0.325 8.518 8.230 -0.061 0.000 0.470 57 N N -1.056 117.559 118.700 -0.142 0.000 2.104 57 N HA -0.270 4.331 4.740 -0.232 0.000 0.190 57 N C 2.111 177.548 175.510 -0.121 0.000 1.024 57 N CA 3.303 56.261 53.050 -0.153 0.000 0.853 57 N CB -0.808 37.626 38.487 -0.088 0.000 1.008 57 N HN 0.134 8.455 8.380 -0.098 0.000 0.424 58 T N 2.942 117.451 114.554 -0.075 0.000 2.720 58 T HA -0.374 3.952 4.350 -0.041 0.000 0.268 58 T C 2.073 176.751 174.700 -0.036 0.000 1.037 58 T CA 4.236 66.310 62.100 -0.043 0.000 1.144 58 T CB -0.291 68.566 68.868 -0.019 0.000 0.864 58 T HN -0.360 7.764 8.240 -0.066 0.077 0.444 59 M N 0.572 120.152 119.600 -0.033 0.000 2.059 59 M HA -0.467 4.041 4.480 0.046 0.000 0.259 59 M C 2.153 178.436 176.300 -0.028 0.000 1.072 59 M CA 4.380 59.689 55.300 0.015 0.000 1.117 59 M CB -0.594 32.060 32.600 0.089 0.000 1.320 59 M HN -0.592 7.669 8.290 -0.048 0.000 0.408 60 I N -0.374 120.103 120.570 -0.154 0.000 2.133 60 I HA -0.449 3.621 4.170 -0.168 0.000 0.238 60 I C 2.146 178.166 176.117 -0.161 0.000 1.074 60 I CA 2.447 63.599 61.300 -0.247 0.000 1.342 60 I CB -1.772 35.878 38.000 -0.583 0.000 1.053 60 I HN -0.437 7.645 8.210 -0.214 0.000 0.404 61 K N -1.458 118.852 120.400 -0.149 0.000 2.074 61 K HA -0.447 3.816 4.320 -0.095 0.000 0.209 61 K C 2.520 179.084 176.600 -0.059 0.000 1.048 61 K CA 3.450 59.680 56.287 -0.094 0.000 0.926 61 K CB -0.817 31.636 32.500 -0.077 0.000 0.713 61 K HN 0.050 8.191 8.250 -0.181 0.000 0.444 62 K N -0.263 120.111 120.400 -0.043 0.000 2.026 62 K HA -0.234 4.076 4.320 -0.017 0.000 0.208 62 K C 2.530 179.124 176.600 -0.010 0.000 1.048 62 K CA 3.064 59.341 56.287 -0.017 0.000 0.929 62 K CB -0.163 32.337 32.500 -0.001 0.000 0.713 62 K HN -0.731 7.480 8.250 -0.050 0.009 0.439 63 I N -0.804 119.764 120.570 -0.004 0.000 2.252 63 I HA -0.360 3.826 4.170 0.026 0.000 0.245 63 I C 2.325 178.427 176.117 -0.025 0.000 1.102 63 I CA 3.250 64.558 61.300 0.014 0.000 1.385 63 I CB -0.695 37.346 38.000 0.068 0.000 1.064 63 I HN -0.502 7.703 8.210 -0.009 0.000 0.414 64 V N -0.517 119.364 119.914 -0.055 0.000 2.307 64 V HA -0.392 3.666 4.120 -0.104 0.000 0.245 64 V C 1.947 178.004 176.094 -0.061 0.000 1.045 64 V CA 3.668 65.920 62.300 -0.079 0.000 1.024 64 V CB -0.644 31.128 31.823 -0.085 0.000 0.651 64 V HN 0.325 8.478 8.190 -0.062 0.000 0.449 65 T N -1.652 112.876 114.554 -0.044 0.000 2.720 65 T HA -0.268 4.063 4.350 -0.031 0.000 0.268 65 T C 1.654 176.340 174.700 -0.022 0.000 1.037 65 T CA 3.056 65.138 62.100 -0.030 0.000 1.144 65 T CB -0.021 68.833 68.868 -0.023 0.000 0.864 65 T HN -0.277 7.937 8.240 -0.045 0.000 0.444 66 L N -1.135 120.078 121.223 -0.017 0.000 2.156 66 L HA -0.053 4.285 4.340 -0.002 0.000 0.208 66 L C -0.122 176.743 176.870 -0.009 0.000 1.095 66 L CA 1.410 56.247 54.840 -0.005 0.000 0.770 66 L CB 0.524 42.587 42.059 0.006 0.000 0.914 66 L HN -0.642 7.565 8.230 -0.018 0.012 0.439 67 N N -2.468 116.213 118.700 -0.031 0.000 2.411 67 N HA -0.178 4.492 4.740 -0.117 0.000 0.286 67 N C -1.951 173.558 175.510 -0.002 0.000 1.382 67 N CA 0.612 53.633 53.050 -0.049 0.000 0.630 67 N CB -1.226 37.246 38.487 -0.026 0.000 0.904 67 N HN -0.510 7.845 8.380 -0.042 0.000 0.516 68 P HA 0.396 4.860 4.420 0.074 0.000 0.281 68 P C -2.740 174.699 177.300 0.231 0.000 1.281 68 P CA -2.012 61.142 63.100 0.090 0.000 0.811 68 P CB 0.339 32.091 31.700 0.086 0.000 1.154 69 P HA 0.085 4.634 4.420 0.215 0.000 0.279 69 P C -1.146 176.274 177.300 0.200 0.000 1.252 69 P CA -1.123 62.096 63.100 0.199 0.000 0.811 69 P CB 1.032 32.777 31.700 0.075 0.000 1.035 70 N N 0.012 118.661 118.700 -0.084 0.000 2.434 70 N HA -0.115 4.360 4.740 -0.443 0.000 0.273 70 N C -0.145 175.299 175.510 -0.111 0.000 1.210 70 N CA 0.876 53.728 53.050 -0.330 0.000 0.992 70 N CB -0.402 37.776 38.487 -0.515 0.000 1.355 70 N HN 0.121 8.440 8.380 -0.102 0.000 0.495 71 c N -0.141 118.448 118.600 -0.018 0.000 3.335 71 c HA 0.337 4.888 4.570 -0.031 0.000 0.356 71 c C -2.922 171.177 174.090 0.015 0.000 1.570 71 c CA -2.179 54.144 56.329 -0.010 0.000 1.271 71 c CB 2.984 45.485 42.510 -0.016 0.000 1.873 71 c HN -0.463 7.798 8.230 0.053 0.000 0.439 72 D N 0.165 120.564 120.400 -0.001 0.000 2.696 72 D HA 0.200 4.854 4.640 0.024 0.000 0.251 72 D C -2.024 174.269 176.300 -0.011 0.000 1.188 72 D CA 0.176 54.179 54.000 0.006 0.000 0.876 72 D CB 3.293 44.096 40.800 0.005 0.000 1.334 72 D HN 0.085 8.524 8.370 -0.017 -0.079 0.540 73 L N 4.806 126.025 121.223 -0.008 0.000 2.298 73 L HA 0.460 4.782 4.340 -0.031 0.000 0.284 73 L C -1.561 175.307 176.870 -0.003 0.000 1.013 73 L CA -0.879 53.950 54.840 -0.018 0.000 0.824 73 L CB 3.527 45.572 42.059 -0.023 0.000 1.221 73 L HN 0.538 8.671 8.230 0.005 0.100 0.418 74 T N 3.743 118.298 114.554 0.002 0.000 2.794 74 T HA 0.016 4.370 4.350 0.006 0.000 0.296 74 T C -0.081 174.628 174.700 0.014 0.000 0.949 74 T CA -0.838 61.267 62.100 0.008 0.000 1.101 74 T CB 0.419 69.292 68.868 0.009 0.000 0.905 74 T HN 0.304 8.544 8.240 -0.001 0.000 0.516 75 V N 6.243 126.161 119.914 0.007 0.000 2.439 75 V HA 0.130 4.255 4.120 0.008 0.000 0.271 75 V C -0.069 176.027 176.094 0.004 0.000 1.040 75 V CA -2.414 59.888 62.300 0.003 0.000 1.002 75 V CB -0.301 31.517 31.823 -0.009 0.000 1.000 75 V HN 0.147 8.340 8.190 0.005 0.000 0.477 76 P HA 0.179 4.603 4.420 0.006 0.000 0.246 76 P C -1.271 176.025 177.300 -0.007 0.000 1.686 76 P CA 0.467 63.569 63.100 0.003 0.000 0.867 76 P CB -1.155 30.550 31.700 0.009 0.000 1.733 77 T N -1.574 112.974 114.554 -0.010 0.000 3.739 77 T HA -0.005 4.338 4.350 -0.012 0.000 0.306 77 T C 0.774 175.467 174.700 -0.011 0.000 0.912 77 T CA 1.202 63.293 62.100 -0.014 0.000 1.117 77 T CB 0.300 69.153 68.868 -0.025 0.000 1.129 77 T HN -0.306 7.825 8.240 -0.007 0.105 0.514 78 S N 0.529 116.222 115.700 -0.011 0.000 2.357 78 S HA -0.093 4.373 4.470 -0.008 0.000 0.221 78 S C 0.871 175.475 174.600 0.006 0.000 1.031 78 S CA 1.377 59.574 58.200 -0.004 0.000 0.982 78 S CB 0.312 63.511 63.200 -0.000 0.000 0.853 78 S HN 0.019 8.321 8.310 -0.013 0.000 0.458 79 G N 1.346 110.151 108.800 0.008 0.000 2.143 79 G HA2 -0.182 3.784 3.960 0.009 0.000 0.175 79 G HA3 -0.182 3.785 3.960 0.012 0.000 0.175 79 G C -1.079 173.831 174.900 0.017 0.000 1.004 79 G CA -0.196 44.910 45.100 0.011 0.000 0.671 79 G HN -0.556 7.737 8.290 0.005 0.000 0.512 80 L N -0.589 120.645 121.223 0.019 0.000 2.354 80 L HA 0.518 4.872 4.340 0.024 0.000 0.264 80 L C -1.310 175.570 176.870 0.017 0.000 1.008 80 L CA -1.015 53.840 54.840 0.024 0.000 0.819 80 L CB 3.465 45.546 42.059 0.038 0.000 1.339 80 L HN -0.830 7.409 8.230 0.015 0.000 0.420 81 V N 2.145 122.070 119.914 0.018 0.000 2.465 81 V HA 0.071 4.197 4.120 0.009 0.000 0.279 81 V C -1.078 175.024 176.094 0.013 0.000 1.045 81 V CA -0.840 61.468 62.300 0.014 0.000 0.938 81 V CB 0.046 31.878 31.823 0.016 0.000 0.986 81 V HN 0.136 8.340 8.190 0.023 0.000 0.467 82 L N 8.435 129.659 121.223 0.001 0.000 2.342 82 L HA 0.306 4.645 4.340 -0.000 0.000 0.276 82 L C -0.377 176.501 176.870 0.014 0.000 0.997 82 L CA -1.152 53.680 54.840 -0.013 0.000 0.838 82 L CB 2.193 44.207 42.059 -0.075 0.000 1.224 82 L HN 0.440 8.563 8.230 -0.001 0.107 0.416 83 N N 7.270 126.003 118.700 0.054 0.000 2.061 83 N HA -0.367 4.645 4.740 0.068 -0.231 0.193 83 N C 1.119 176.706 175.510 0.128 0.000 1.030 83 N CA 3.680 56.787 53.050 0.094 0.000 0.856 83 N CB 0.041 38.607 38.487 0.131 0.000 1.023 83 N HN 0.617 9.034 8.380 0.061 0.000 0.424 84 V N -6.735 113.268 119.914 0.148 0.000 0.441 84 V HA -0.569 3.670 4.120 0.197 0.000 0.092 84 V C -0.229 176.023 176.094 0.264 0.000 2.557 84 V CA 2.933 65.346 62.300 0.187 0.000 3.721 84 V CB -1.368 30.517 31.823 0.103 0.000 0.992 84 V HN -0.106 8.165 8.190 0.135 0.000 1.042 85 Y N 0.170 120.542 120.300 0.120 0.000 2.070 85 Y HA -0.518 4.088 4.550 0.092 0.000 0.279 85 Y C 1.009 176.979 175.900 0.117 0.000 1.134 85 Y CA 3.611 61.769 58.100 0.097 0.000 1.113 85 Y CB 0.055 38.551 38.460 0.060 0.000 0.981 85 Y HN -0.595 7.864 8.280 0.312 0.008 0.487 86 S N -2.946 113.007 115.700 0.422 0.000 2.399 86 S HA -0.402 4.242 4.470 0.291 0.000 0.231 86 S C 1.748 176.480 174.600 0.220 0.000 1.022 86 S CA 2.227 60.603 58.200 0.295 0.000 0.983 86 S CB -0.172 63.176 63.200 0.246 0.000 0.803 86 S HN -0.437 8.465 8.310 0.448 -0.323 0.480 87 Y N 2.108 122.480 120.300 0.120 0.000 2.030 87 Y HA -0.518 4.121 4.550 0.148 0.000 0.274 87 Y C 0.972 176.956 175.900 0.140 0.000 1.153 87 Y CA 2.700 60.882 58.100 0.136 0.000 1.115 87 Y CB -0.536 38.008 38.460 0.139 0.000 0.969 87 Y HN -0.176 8.312 8.280 0.381 0.021 0.488 88 A N -2.396 120.401 122.820 -0.037 0.000 1.859 88 A HA -0.558 3.606 4.320 -0.261 0.000 0.218 88 A C 1.851 179.363 177.584 -0.119 0.000 1.242 88 A CA 3.308 55.255 52.037 -0.150 0.000 0.661 88 A CB -0.615 18.328 19.000 -0.094 0.000 0.842 88 A HN -0.521 7.742 8.150 0.188 0.000 0.455 89 N N -2.312 116.335 118.700 -0.088 0.000 2.166 89 N HA -0.312 4.397 4.740 -0.050 0.000 0.186 89 N C 2.516 178.021 175.510 -0.008 0.000 1.019 89 N CA 2.127 55.147 53.050 -0.049 0.000 0.856 89 N CB -0.457 38.001 38.487 -0.049 0.000 0.993 89 N HN -0.542 7.769 8.380 -0.115 0.000 0.426 90 G N 0.096 108.900 108.800 0.008 0.000 2.476 90 G HA2 -0.399 3.562 3.960 0.001 0.000 0.218 90 G HA3 -0.399 3.637 3.960 0.034 -0.055 0.218 90 G C 0.848 175.743 174.900 -0.008 0.000 1.164 90 G CA 1.869 46.975 45.100 0.010 0.000 0.768 90 G HN -0.131 8.168 8.290 0.015 0.000 0.560 91 F N 1.693 121.561 119.950 -0.137 0.000 2.065 91 F HA -0.391 4.122 4.527 -0.023 0.000 0.298 91 F C 1.692 177.443 175.800 -0.081 0.000 1.112 91 F CA 3.590 61.527 58.000 -0.106 0.000 1.212 91 F CB 0.112 38.990 39.000 -0.202 0.000 0.975 91 F HN -0.085 8.240 8.300 0.043 0.000 0.476 92 S N -1.205 114.608 115.700 0.188 0.000 2.359 92 S HA -0.531 4.027 4.470 0.147 0.000 0.224 92 S C 1.903 176.516 174.600 0.022 0.000 1.035 92 S CA 3.531 61.789 58.200 0.098 0.000 1.018 92 S CB -0.352 62.871 63.200 0.038 0.000 0.876 92 S HN -0.325 8.073 8.310 0.146 0.000 0.448 93 N N 1.282 119.974 118.700 -0.014 0.000 2.043 93 N HA -0.280 4.438 4.740 -0.036 0.000 0.193 93 N C 2.010 177.457 175.510 -0.105 0.000 1.037 93 N CA 2.919 55.939 53.050 -0.049 0.000 0.851 93 N CB -0.023 38.436 38.487 -0.045 0.000 1.027 93 N HN -0.754 7.625 8.380 -0.001 0.000 0.422 94 K N 1.134 121.423 120.400 -0.184 0.000 2.097 94 K HA -0.113 4.030 4.320 -0.294 0.000 0.206 94 K C 2.427 178.850 176.600 -0.296 0.000 1.049 94 K CA 2.935 59.015 56.287 -0.345 0.000 0.933 94 K CB -0.228 31.883 32.500 -0.648 0.000 0.717 94 K HN -0.101 8.048 8.250 -0.167 0.000 0.442 95 c N -1.622 116.875 118.600 -0.170 0.000 2.435 95 c HA -0.145 4.382 4.570 -0.071 0.000 0.279 95 c C 1.935 176.001 174.090 -0.040 0.000 1.321 95 c CA 2.451 58.752 56.329 -0.046 0.000 1.752 95 c CB -1.986 40.591 42.510 0.112 0.000 1.959 95 c HN -0.006 8.072 8.230 -0.123 0.078 0.500 96 S N 0.838 116.511 115.700 -0.044 0.000 2.355 96 S HA -0.262 4.196 4.470 -0.019 0.000 0.222 96 S C 1.374 175.943 174.600 -0.051 0.000 1.031 96 S CA 2.854 61.033 58.200 -0.035 0.000 0.993 96 S CB 0.338 63.520 63.200 -0.029 0.000 0.859 96 S HN 0.062 8.229 8.310 -0.049 0.113 0.453 97 S N 0.104 115.758 115.700 -0.078 0.000 2.399 97 S HA -0.176 4.257 4.470 -0.061 0.000 0.231 97 S C 0.574 175.123 174.600 -0.084 0.000 1.022 97 S CA 2.097 60.248 58.200 -0.082 0.000 0.983 97 S CB 0.403 63.541 63.200 -0.105 0.000 0.803 97 S HN -0.525 7.729 8.310 -0.093 0.000 0.480 98 L N 0.000 121.162 121.223 -0.102 0.000 2.949 98 L HA 0.000 4.292 4.340 -0.080 0.000 0.249 98 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 98 L CB 0.000 41.988 42.059 -0.119 0.000 0.961 98 L HN 0.000 8.134 8.230 -0.122 0.023 0.502