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 3jto_1_C DATA FIRST_RESID 3 DATA SEQUENCE SADIIYQFHS FEDIIQLSES LQRIGITGGT VYHYDGQYFL SLEDLGSHTA DATA SEQUENCE EGVVAVLAEY GNPTTLTIYR LQEYGKLIMD GNAVETIQTH FS 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 3 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 3 S C 0.000 174.616 174.600 0.027 0.000 1.055 3 S CA 0.000 58.216 58.200 0.026 0.000 1.107 3 S CB 0.000 63.216 63.200 0.027 0.000 0.593 4 A N 1.687 124.524 122.820 0.029 0.000 2.302 4 A HA 0.742 5.062 4.320 -0.000 0.000 0.285 4 A C -0.612 176.993 177.584 0.035 0.000 1.105 4 A CA -0.485 51.571 52.037 0.032 0.000 0.816 4 A CB 0.236 19.257 19.000 0.036 0.000 1.067 4 A HN 0.766 8.916 8.150 -0.000 0.000 0.489 5 D N 0.783 121.204 120.400 0.035 0.000 2.192 5 D HA 0.571 5.211 4.640 -0.000 0.000 0.246 5 D C -0.714 175.623 176.300 0.061 0.000 1.042 5 D CA 0.297 54.321 54.000 0.040 0.000 0.847 5 D CB 1.604 42.416 40.800 0.020 0.000 1.186 5 D HN 0.378 8.748 8.370 -0.000 0.000 0.461 6 I N 2.341 122.964 120.570 0.089 0.000 2.498 6 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 6 I C -0.374 175.860 176.117 0.195 0.000 1.032 6 I CA -0.736 60.651 61.300 0.146 0.000 1.073 6 I CB 1.970 40.060 38.000 0.151 0.000 1.251 6 I HN 0.097 8.307 8.210 -0.000 0.000 0.426 7 I N 5.953 126.663 120.570 0.233 0.000 2.466 7 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 7 I C -1.132 175.176 176.117 0.319 0.000 1.026 7 I CA -0.589 60.875 61.300 0.274 0.000 1.078 7 I CB 1.792 39.911 38.000 0.199 0.000 1.249 7 I HN 0.452 8.662 8.210 -0.000 0.000 0.429 8 Y N 3.949 124.290 120.300 0.069 0.000 2.587 8 Y HA 0.496 5.046 4.550 -0.000 0.000 0.337 8 Y C -0.100 175.570 175.900 -0.383 0.000 1.065 8 Y CA -0.725 57.266 58.100 -0.183 0.000 1.126 8 Y CB 2.046 40.347 38.460 -0.264 0.000 1.279 8 Y HN 0.415 8.695 8.280 -0.000 0.000 0.489 9 Q N 2.322 121.700 119.800 -0.703 0.000 2.372 9 Q HA 0.456 4.795 4.340 -0.000 0.000 0.273 9 Q C -2.340 173.108 176.000 -0.919 0.000 1.078 9 Q CA -0.548 54.760 55.803 -0.825 0.000 0.806 9 Q CB 1.969 30.216 28.738 -0.818 0.000 1.332 9 Q HN 0.663 8.933 8.270 -0.000 0.000 0.435 10 F N 0.990 120.879 119.950 -0.101 0.000 2.588 10 F HA 0.279 4.805 4.527 -0.000 0.000 0.310 10 F C 1.047 176.925 175.800 0.130 0.000 1.082 10 F CA -0.861 57.174 58.000 0.058 0.000 0.929 10 F CB 1.318 40.365 39.000 0.079 0.000 1.254 10 F HN 0.789 9.089 8.300 -0.000 0.000 0.455 11 H N 0.388 119.610 119.070 0.254 0.000 2.353 11 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 11 H C 0.452 175.993 175.328 0.355 0.000 1.090 11 H CA 1.912 58.089 56.048 0.215 0.000 1.327 11 H CB 0.337 30.188 29.762 0.148 0.000 1.383 11 H HN 0.361 8.641 8.280 -0.000 0.000 0.508 12 S N -2.160 113.703 115.700 0.272 0.000 2.569 12 S HA 0.178 4.648 4.470 -0.000 0.000 0.280 12 S C 0.226 174.695 174.600 -0.218 0.000 1.111 12 S CA -0.656 57.594 58.200 0.083 0.000 0.887 12 S CB 0.452 63.694 63.200 0.070 0.000 1.095 12 S HN 0.253 8.563 8.310 -0.000 0.000 0.476 13 F N 2.551 121.975 119.950 -0.875 0.000 2.333 13 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 13 F C 1.992 177.483 175.800 -0.515 0.000 1.083 13 F CA 1.893 59.358 58.000 -0.892 0.000 1.395 13 F CB 0.007 38.454 39.000 -0.921 0.000 1.056 13 F HN 0.804 9.104 8.300 -0.000 0.000 0.529 14 E N 0.649 120.669 120.200 -0.300 0.000 2.118 14 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 14 E C 1.815 178.172 176.600 -0.404 0.000 0.992 14 E CA 1.925 58.146 56.400 -0.298 0.000 0.804 14 E CB -0.381 29.255 29.700 -0.106 0.000 0.741 14 E HN 0.418 8.778 8.360 -0.000 0.000 0.458 15 D N -0.091 120.091 120.400 -0.363 0.000 2.117 15 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 15 D C 2.072 177.844 176.300 -0.880 0.000 0.987 15 D CA 1.181 54.920 54.000 -0.436 0.000 0.829 15 D CB -0.199 40.486 40.800 -0.192 0.000 0.961 15 D HN 0.346 8.716 8.370 -0.000 0.000 0.460 16 I N 0.837 120.806 120.570 -1.002 0.000 2.252 16 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 16 I C 2.496 178.058 176.117 -0.924 0.000 1.102 16 I CA 0.568 61.235 61.300 -1.055 0.000 1.385 16 I CB -0.123 37.241 38.000 -1.059 0.000 1.064 16 I HN -0.072 8.138 8.210 -0.000 0.000 0.414 17 I N 0.360 120.335 120.570 -0.992 0.000 2.163 17 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 17 I C 2.577 178.356 176.117 -0.563 0.000 1.085 17 I CA 1.332 62.141 61.300 -0.820 0.000 1.347 17 I CB -0.407 37.063 38.000 -0.882 0.000 1.044 17 I HN 0.314 8.524 8.210 -0.000 0.000 0.408 18 Q N 0.396 119.869 119.800 -0.546 0.000 2.224 18 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 18 Q C 2.098 177.768 176.000 -0.551 0.000 0.970 18 Q CA 1.083 56.634 55.803 -0.421 0.000 0.865 18 Q CB -0.172 28.408 28.738 -0.264 0.000 0.922 18 Q HN 0.616 8.886 8.270 -0.000 0.000 0.445 19 L N -2.810 117.913 121.223 -0.833 0.000 2.554 19 L HA 0.261 4.601 4.340 -0.000 0.000 0.225 19 L C 1.706 178.345 176.870 -0.386 0.000 1.104 19 L CA 0.498 54.895 54.840 -0.738 0.000 0.866 19 L CB -0.474 40.988 42.059 -0.996 0.000 1.047 19 L HN -0.112 8.118 8.230 -0.000 0.000 0.468 20 S N 0.901 116.379 115.700 -0.369 0.000 2.365 20 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 20 S C 1.798 176.311 174.600 -0.145 0.000 1.039 20 S CA 1.659 59.715 58.200 -0.240 0.000 1.033 20 S CB -0.196 62.864 63.200 -0.233 0.000 0.887 20 S HN 0.505 8.815 8.310 -0.000 0.000 0.447 21 E N 1.144 121.269 120.200 -0.125 0.000 2.070 21 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 21 E C 2.303 178.872 176.600 -0.052 0.000 1.004 21 E CA 1.350 57.710 56.400 -0.067 0.000 0.805 21 E CB -0.404 29.267 29.700 -0.049 0.000 0.744 21 E HN 0.439 8.799 8.360 -0.000 0.000 0.451 22 S N 0.760 116.425 115.700 -0.057 0.000 2.419 22 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 22 S C 2.108 176.683 174.600 -0.041 0.000 1.016 22 S CA 0.557 58.738 58.200 -0.032 0.000 0.974 22 S CB -0.079 63.119 63.200 -0.004 0.000 0.786 22 S HN 0.201 8.511 8.310 -0.000 0.000 0.492 23 L N 1.072 122.255 121.223 -0.066 0.000 2.095 23 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 23 L C 2.842 179.690 176.870 -0.038 0.000 1.080 23 L CA 1.144 55.950 54.840 -0.058 0.000 0.759 23 L CB -0.550 41.461 42.059 -0.080 0.000 0.914 23 L HN 0.365 8.595 8.230 -0.000 0.000 0.439 24 Q N 0.482 120.258 119.800 -0.039 0.000 2.135 24 Q HA -0.255 4.084 4.340 -0.000 0.000 0.204 24 Q C 2.285 178.279 176.000 -0.010 0.000 0.981 24 Q CA 1.667 57.456 55.803 -0.022 0.000 0.856 24 Q CB 0.092 28.817 28.738 -0.022 0.000 0.902 24 Q HN 0.306 8.576 8.270 -0.000 0.000 0.425 25 R N 0.363 120.856 120.500 -0.011 0.000 2.120 25 R HA -0.082 4.257 4.340 -0.000 0.000 0.234 25 R C 1.935 178.241 176.300 0.009 0.000 1.123 25 R CA 1.446 57.546 56.100 -0.000 0.000 0.975 25 R CB -0.218 30.081 30.300 -0.001 0.000 0.866 25 R HN 0.513 8.783 8.270 -0.000 0.000 0.446 26 I N -3.384 117.188 120.570 0.004 0.000 3.858 26 I HA 0.396 4.566 4.170 -0.000 0.000 0.325 26 I C 0.419 176.552 176.117 0.026 0.000 1.403 26 I CA 0.277 61.589 61.300 0.018 0.000 1.169 26 I CB 0.289 38.286 38.000 -0.005 0.000 1.077 26 I HN 0.182 8.392 8.210 -0.000 0.000 0.403 27 G N 2.226 111.037 108.800 0.018 0.000 2.147 27 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.244 27 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.244 27 G C -0.084 174.824 174.900 0.013 0.000 1.005 27 G CA -0.063 45.049 45.100 0.020 0.000 0.713 27 G HN 0.430 8.720 8.290 -0.000 0.000 0.515 28 I N 0.987 121.558 120.570 0.001 0.000 2.328 28 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 28 I C 1.046 177.157 176.117 -0.010 0.000 1.012 28 I CA 0.173 61.471 61.300 -0.004 0.000 1.195 28 I CB 1.170 39.162 38.000 -0.014 0.000 1.350 28 I HN 0.087 8.297 8.210 -0.000 0.000 0.464 29 T N 3.916 118.468 114.554 -0.004 0.000 3.010 29 T HA 0.286 4.636 4.350 -0.000 0.000 0.257 29 T C 0.910 175.607 174.700 -0.005 0.000 1.020 29 T CA 0.291 62.388 62.100 -0.004 0.000 0.938 29 T CB 0.282 69.152 68.868 0.003 0.000 1.049 29 T HN 0.775 9.015 8.240 -0.000 0.000 0.522 30 G N -0.154 108.644 108.800 -0.003 0.000 2.945 30 G HA2 0.616 4.576 3.960 -0.000 0.000 0.156 30 G HA3 0.616 4.576 3.960 -0.000 0.000 0.156 30 G C 0.256 175.155 174.900 -0.001 0.000 1.375 30 G CA -0.073 45.028 45.100 0.001 0.000 1.039 30 G HN 0.833 9.123 8.290 -0.000 0.000 0.586 31 G N -2.764 106.042 108.800 0.011 0.000 2.674 31 G HA2 0.387 4.347 3.960 -0.000 0.000 0.686 31 G HA3 0.387 4.347 3.960 -0.000 0.000 0.686 31 G C -0.647 174.262 174.900 0.014 0.000 1.195 31 G CA -0.097 45.017 45.100 0.023 0.000 0.776 31 G HN 1.020 9.310 8.290 -0.000 0.000 0.654 32 T N 0.649 115.221 114.554 0.030 0.000 2.848 32 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 32 T C -0.060 174.610 174.700 -0.050 0.000 0.995 32 T CA -0.531 61.539 62.100 -0.049 0.000 0.970 32 T CB 2.039 70.874 68.868 -0.055 0.000 0.976 32 T HN 1.038 9.278 8.240 -0.000 0.000 0.441 33 V N 3.865 123.698 119.914 -0.136 0.000 2.495 33 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 33 V C -1.251 174.782 176.094 -0.101 0.000 1.031 33 V CA -0.834 61.494 62.300 0.047 0.000 0.871 33 V CB 1.048 33.002 31.823 0.218 0.000 0.988 33 V HN 0.816 9.006 8.190 -0.000 0.000 0.432 34 Y N 2.156 122.669 120.300 0.355 0.000 2.562 34 Y HA 0.645 5.195 4.550 -0.000 0.000 0.343 34 Y C -0.095 176.075 175.900 0.450 0.000 1.025 34 Y CA -0.804 57.487 58.100 0.319 0.000 1.082 34 Y CB 1.823 40.394 38.460 0.185 0.000 1.264 34 Y HN 0.745 9.025 8.280 -0.000 0.000 0.478 35 H N 1.124 120.435 119.070 0.401 0.000 2.495 35 H HA 0.546 5.102 4.556 -0.000 0.000 0.348 35 H C -2.089 173.436 175.328 0.328 0.000 1.113 35 H CA -0.857 55.311 56.048 0.199 0.000 1.195 35 H CB 1.101 30.797 29.762 -0.110 0.000 1.521 35 H HN 0.577 8.857 8.280 -0.000 0.000 0.509 36 Y N 3.813 123.888 120.300 -0.376 0.000 2.474 36 Y HA 0.214 4.764 4.550 -0.000 0.000 0.326 36 Y C -0.594 175.221 175.900 -0.142 0.000 1.160 36 Y CA -1.071 56.931 58.100 -0.164 0.000 1.056 36 Y CB 1.254 39.638 38.460 -0.127 0.000 1.330 36 Y HN 0.944 9.224 8.280 -0.000 0.000 0.447 37 D N 3.976 123.850 120.400 -0.875 0.000 2.837 37 D HA -0.155 4.485 4.640 -0.000 0.000 0.230 37 D C 1.054 177.151 176.300 -0.337 0.000 1.152 37 D CA 2.847 56.436 54.000 -0.685 0.000 0.736 37 D CB -1.190 39.115 40.800 -0.825 0.000 1.084 37 D HN 1.769 10.139 8.370 -0.000 0.000 0.429 38 G N -1.638 106.958 108.800 -0.341 0.000 2.179 38 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.260 38 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.260 38 G C 0.069 174.849 174.900 -0.200 0.000 0.977 38 G CA 0.648 45.660 45.100 -0.147 0.000 0.641 38 G HN 0.535 8.825 8.290 -0.000 0.000 0.533 39 Q N -0.887 118.675 119.800 -0.396 0.000 2.351 39 Q HA 0.673 5.013 4.340 -0.000 0.000 0.273 39 Q C -0.888 174.878 176.000 -0.390 0.000 1.077 39 Q CA -0.754 54.860 55.803 -0.315 0.000 0.843 39 Q CB 1.355 29.832 28.738 -0.434 0.000 1.367 39 Q HN 0.327 8.597 8.270 -0.000 0.000 0.449 40 Y N 0.153 120.440 120.300 -0.021 0.000 2.342 40 Y HA 0.471 5.021 4.550 -0.000 0.000 0.334 40 Y C -0.372 175.560 175.900 0.053 0.000 1.067 40 Y CA -0.410 57.820 58.100 0.216 0.000 1.128 40 Y CB 1.061 39.729 38.460 0.347 0.000 1.200 40 Y HN 0.379 8.659 8.280 -0.000 0.000 0.464 41 F N 3.471 123.704 119.950 0.471 0.000 2.482 41 F HA 0.479 5.006 4.527 -0.000 0.000 0.331 41 F C -0.760 175.313 175.800 0.455 0.000 1.115 41 F CA -1.023 57.217 58.000 0.401 0.000 0.955 41 F CB 1.530 40.710 39.000 0.301 0.000 1.136 41 F HN 0.212 8.512 8.300 -0.000 0.000 0.452 42 L N 3.027 124.613 121.223 0.606 0.000 2.298 42 L HA 0.551 4.890 4.340 -0.000 0.000 0.284 42 L C -0.359 176.733 176.870 0.370 0.000 1.013 42 L CA -0.060 55.046 54.840 0.443 0.000 0.824 42 L CB 1.353 43.660 42.059 0.413 0.000 1.221 42 L HN 0.516 8.746 8.230 -0.000 0.000 0.418 43 S N 5.550 121.432 115.700 0.303 0.000 2.442 43 S HA 0.769 5.238 4.470 -0.000 0.000 0.297 43 S C -0.965 173.724 174.600 0.148 0.000 1.131 43 S CA -0.582 57.760 58.200 0.236 0.000 1.092 43 S CB 0.431 63.795 63.200 0.273 0.000 0.998 43 S HN 0.513 8.823 8.310 -0.000 0.000 0.478 44 L N 4.371 125.666 121.223 0.120 0.000 2.362 44 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 44 L C -0.033 176.873 176.870 0.060 0.000 0.998 44 L CA -0.306 54.579 54.840 0.075 0.000 0.820 44 L CB 1.688 43.781 42.059 0.056 0.000 1.270 44 L HN 0.763 8.993 8.230 -0.000 0.000 0.415 45 E N 1.905 122.132 120.200 0.045 0.000 2.221 45 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 45 E C -0.963 175.655 176.600 0.030 0.000 0.933 45 E CA -0.618 55.803 56.400 0.036 0.000 0.809 45 E CB 1.237 30.956 29.700 0.031 0.000 1.190 45 E HN 0.482 8.842 8.360 -0.000 0.000 0.406 46 D N 1.179 121.597 120.400 0.028 0.000 2.739 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.240 46 D C -1.036 175.281 176.300 0.028 0.000 1.114 46 D CA 0.743 54.759 54.000 0.027 0.000 0.695 46 D CB -1.369 39.446 40.800 0.025 0.000 1.078 46 D HN 0.305 8.675 8.370 -0.000 0.000 0.434 47 L N 0.297 121.537 121.223 0.029 0.000 2.260 47 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 47 L C 1.703 178.592 176.870 0.031 0.000 1.057 47 L CA -0.487 54.370 54.840 0.028 0.000 0.811 47 L CB 1.427 43.500 42.059 0.022 0.000 1.184 47 L HN 0.101 8.331 8.230 -0.000 0.000 0.429 48 G N 0.870 109.694 108.800 0.040 0.000 2.563 48 G HA2 0.189 4.148 3.960 -0.000 0.000 0.283 48 G HA3 0.189 4.148 3.960 -0.000 0.000 0.283 48 G C 1.031 175.961 174.900 0.050 0.000 1.309 48 G CA 0.164 45.291 45.100 0.046 0.000 1.022 48 G HN 0.708 8.998 8.290 -0.000 0.000 0.501 49 S N -1.573 114.162 115.700 0.058 0.000 2.383 49 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 49 S C 1.843 176.485 174.600 0.070 0.000 1.030 49 S CA 1.961 60.195 58.200 0.056 0.000 1.002 49 S CB -0.653 62.581 63.200 0.057 0.000 0.829 49 S HN 0.749 9.059 8.310 -0.000 0.000 0.467 50 H N 1.822 120.898 119.070 0.009 0.000 2.343 50 H HA -0.043 4.513 4.556 -0.000 0.000 0.303 50 H C 2.370 177.702 175.328 0.006 0.000 1.068 50 H CA 2.005 58.057 56.048 0.007 0.000 1.359 50 H CB -0.440 29.325 29.762 0.006 0.000 1.402 50 H HN 0.692 8.972 8.280 -0.000 0.000 0.515 51 T N -1.417 113.117 114.554 -0.034 0.000 2.942 51 T HA 0.136 4.486 4.350 -0.000 0.000 0.265 51 T C 2.259 176.908 174.700 -0.084 0.000 1.062 51 T CA 0.842 62.893 62.100 -0.081 0.000 1.139 51 T CB -0.507 68.379 68.868 0.029 0.000 0.883 51 T HN 0.350 8.590 8.240 -0.000 0.000 0.468 52 A N 2.894 125.690 122.820 -0.040 0.000 1.865 52 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 52 A C 2.312 179.866 177.584 -0.050 0.000 1.191 52 A CA 2.249 54.271 52.037 -0.026 0.000 0.623 52 A CB -0.896 18.106 19.000 0.004 0.000 0.826 52 A HN 0.769 8.919 8.150 -0.000 0.000 0.444 53 E N -0.009 120.148 120.200 -0.072 0.000 2.150 53 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 53 E C 1.823 178.363 176.600 -0.101 0.000 0.985 53 E CA 1.572 57.930 56.400 -0.069 0.000 0.814 53 E CB -1.147 28.520 29.700 -0.055 0.000 0.752 53 E HN 0.332 8.692 8.360 -0.000 0.000 0.466 54 G N 0.880 109.580 108.800 -0.167 0.000 2.421 54 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 54 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 54 G C 1.743 176.582 174.900 -0.102 0.000 1.171 54 G CA 1.103 46.113 45.100 -0.151 0.000 0.775 54 G HN 0.237 8.527 8.290 -0.000 0.000 0.543 55 V N 0.432 120.287 119.914 -0.100 0.000 2.343 55 V HA -0.171 3.948 4.120 -0.000 0.000 0.247 55 V C 3.052 179.057 176.094 -0.148 0.000 1.051 55 V CA 1.481 63.721 62.300 -0.100 0.000 1.036 55 V CB -0.314 31.462 31.823 -0.078 0.000 0.654 55 V HN 0.242 8.432 8.190 -0.000 0.000 0.451 56 V N 0.204 120.043 119.914 -0.125 0.000 2.332 56 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 56 V C 2.681 178.711 176.094 -0.107 0.000 1.055 56 V CA 2.060 64.276 62.300 -0.139 0.000 1.038 56 V CB -1.106 30.715 31.823 -0.003 0.000 0.651 56 V HN 0.576 8.766 8.190 -0.000 0.000 0.450 57 A N 0.270 123.053 122.820 -0.062 0.000 1.865 57 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 57 A C 2.484 180.056 177.584 -0.021 0.000 1.191 57 A CA 2.432 54.450 52.037 -0.032 0.000 0.623 57 A CB -0.909 18.073 19.000 -0.030 0.000 0.826 57 A HN 0.619 8.769 8.150 -0.000 0.000 0.444 58 V N -0.483 119.415 119.914 -0.027 0.000 2.358 58 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 58 V C 2.218 178.371 176.094 0.097 0.000 1.047 58 V CA 2.217 64.540 62.300 0.038 0.000 1.035 58 V CB -0.735 31.102 31.823 0.022 0.000 0.658 58 V HN 0.487 8.677 8.190 -0.000 0.000 0.452 59 L N 0.783 121.974 121.223 -0.053 0.000 2.093 59 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 59 L C 3.012 179.937 176.870 0.090 0.000 1.085 59 L CA 1.498 56.303 54.840 -0.059 0.000 0.755 59 L CB -1.021 40.681 42.059 -0.595 0.000 0.904 59 L HN 0.452 8.682 8.230 -0.000 0.000 0.435 60 A N -0.031 122.808 122.820 0.032 0.000 2.125 60 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 60 A C 2.068 179.732 177.584 0.133 0.000 1.156 60 A CA 1.211 53.377 52.037 0.215 0.000 0.671 60 A CB -0.360 18.744 19.000 0.173 0.000 0.794 60 A HN 0.475 8.625 8.150 -0.000 0.000 0.459 61 E N -2.070 118.175 120.200 0.075 0.000 2.358 61 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 61 E C 0.734 177.183 176.600 -0.251 0.000 1.010 61 E CA 0.900 57.230 56.400 -0.118 0.000 0.856 61 E CB -0.070 29.485 29.700 -0.241 0.000 0.795 61 E HN 0.893 9.253 8.360 -0.000 0.000 0.504 62 Y N -1.026 119.375 120.300 0.167 0.000 2.526 62 Y HA 0.308 4.858 4.550 -0.000 0.000 0.265 62 Y C 1.120 177.252 175.900 0.387 0.000 1.092 62 Y CA -0.005 58.236 58.100 0.235 0.000 1.277 62 Y CB 1.375 39.941 38.460 0.176 0.000 1.228 62 Y HN -0.028 8.252 8.280 -0.000 0.000 0.507 63 G N -0.800 108.296 108.800 0.493 0.000 2.782 63 G HA2 0.410 4.370 3.960 -0.000 0.000 0.304 63 G HA3 0.410 4.370 3.960 -0.000 0.000 0.304 63 G C -1.642 173.301 174.900 0.072 0.000 1.315 63 G CA -0.849 44.318 45.100 0.111 0.000 0.791 63 G HN -0.107 8.183 8.290 -0.000 0.000 0.519 64 N N 0.268 118.839 118.700 -0.214 0.000 2.262 64 N HA 0.562 5.302 4.740 -0.000 0.000 0.295 64 N C -3.026 171.938 175.510 -0.910 0.000 1.161 64 N CA -1.090 51.744 53.050 -0.360 0.000 0.767 64 N CB 2.465 40.809 38.487 -0.238 0.000 1.499 64 N HN 0.126 8.506 8.380 -0.000 0.000 0.476 65 P HA 0.143 4.563 4.420 -0.000 0.000 0.271 65 P C -0.331 176.684 177.300 -0.474 0.000 1.218 65 P CA 0.109 62.530 63.100 -1.132 0.000 0.780 65 P CB 0.652 31.964 31.700 -0.648 0.000 0.901 66 T N 0.117 114.509 114.554 -0.271 0.000 2.906 66 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 66 T C 0.486 175.173 174.700 -0.023 0.000 1.061 66 T CA -0.238 61.822 62.100 -0.068 0.000 1.000 66 T CB 1.071 70.017 68.868 0.130 0.000 1.103 66 T HN 0.281 8.521 8.240 -0.000 0.000 0.486 67 T N 3.152 117.704 114.554 -0.003 0.000 3.054 67 T HA 0.303 4.652 4.350 -0.000 0.000 0.255 67 T C 0.381 175.075 174.700 -0.011 0.000 1.035 67 T CA -0.291 61.805 62.100 -0.008 0.000 0.941 67 T CB -0.335 68.526 68.868 -0.011 0.000 1.026 67 T HN 0.311 8.551 8.240 -0.000 0.000 0.533 68 L N 3.970 125.192 121.223 -0.001 0.000 2.543 68 L HA 0.196 4.536 4.340 -0.000 0.000 0.285 68 L C 1.297 178.086 176.870 -0.135 0.000 1.236 68 L CA 0.686 55.485 54.840 -0.069 0.000 0.871 68 L CB 0.404 42.388 42.059 -0.125 0.000 1.121 68 L HN 0.352 8.582 8.230 -0.000 0.000 0.501 69 T N 0.337 114.792 114.554 -0.165 0.000 2.902 69 T HA 0.360 4.709 4.350 -0.000 0.000 0.280 69 T C 1.590 176.071 174.700 -0.366 0.000 0.992 69 T CA -0.911 61.058 62.100 -0.219 0.000 1.015 69 T CB 0.972 69.762 68.868 -0.129 0.000 1.044 69 T HN 0.296 8.536 8.240 -0.000 0.000 0.520 70 I N 0.410 120.703 120.570 -0.461 0.000 2.194 70 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 70 I C 2.240 178.067 176.117 -0.483 0.000 1.093 70 I CA 1.711 62.697 61.300 -0.523 0.000 1.355 70 I CB -1.385 36.326 38.000 -0.481 0.000 1.046 70 I HN 0.696 8.906 8.210 -0.000 0.000 0.413 71 Y N 0.731 120.905 120.300 -0.209 0.000 2.165 71 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 71 Y C 2.838 178.565 175.900 -0.288 0.000 1.155 71 Y CA 1.537 59.514 58.100 -0.206 0.000 1.164 71 Y CB -1.067 37.305 38.460 -0.147 0.000 0.978 71 Y HN 0.156 8.436 8.280 -0.000 0.000 0.513 72 R N 0.457 120.851 120.500 -0.177 0.000 2.075 72 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 72 R C 2.027 178.019 176.300 -0.514 0.000 1.126 72 R CA 1.105 57.033 56.100 -0.286 0.000 0.963 72 R CB -0.405 29.774 30.300 -0.200 0.000 0.858 72 R HN 0.350 8.620 8.270 -0.000 0.000 0.435 73 L N 0.651 121.490 121.223 -0.639 0.000 2.017 73 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 73 L C 2.628 179.145 176.870 -0.589 0.000 1.073 73 L CA 1.692 56.026 54.840 -0.842 0.000 0.745 73 L CB -0.559 40.700 42.059 -1.333 0.000 0.894 73 L HN 0.314 8.544 8.230 -0.000 0.000 0.432 74 Q N -0.380 119.153 119.800 -0.445 0.000 2.124 74 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 74 Q C 2.073 177.965 176.000 -0.180 0.000 0.977 74 Q CA 1.647 57.358 55.803 -0.153 0.000 0.850 74 Q CB -0.148 28.554 28.738 -0.060 0.000 0.901 74 Q HN 0.386 8.656 8.270 -0.000 0.000 0.429 75 E N 0.252 120.262 120.200 -0.317 0.000 2.028 75 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 75 E C 0.802 177.109 176.600 -0.489 0.000 0.988 75 E CA 1.390 57.503 56.400 -0.478 0.000 0.799 75 E CB 0.029 29.272 29.700 -0.762 0.000 0.755 75 E HN 0.419 8.779 8.360 -0.000 0.000 0.447 76 Y N -1.165 118.985 120.300 -0.250 0.000 2.445 76 Y HA 0.459 5.008 4.550 -0.000 0.000 0.247 76 Y C 0.920 176.742 175.900 -0.129 0.000 1.129 76 Y CA 0.162 58.143 58.100 -0.198 0.000 1.251 76 Y CB 0.761 39.059 38.460 -0.269 0.000 1.176 76 Y HN 0.057 8.337 8.280 -0.000 0.000 0.522 77 G N -0.076 108.676 108.800 -0.080 0.000 2.491 77 G HA2 0.397 4.357 3.960 -0.000 0.000 0.327 77 G HA3 0.397 4.357 3.960 -0.000 0.000 0.327 77 G C -0.913 174.105 174.900 0.197 0.000 1.189 77 G CA -0.665 44.494 45.100 0.099 0.000 0.956 77 G HN -0.267 8.023 8.290 -0.000 0.000 0.491 78 K N 0.432 121.002 120.400 0.282 0.000 2.248 78 K HA 0.282 4.602 4.320 -0.000 0.000 0.281 78 K C -0.693 176.071 176.600 0.274 0.000 1.054 78 K CA -0.813 55.617 56.287 0.238 0.000 0.903 78 K CB 1.128 33.755 32.500 0.211 0.000 1.077 78 K HN 0.293 8.543 8.250 -0.000 0.000 0.474 79 L N 6.814 128.150 121.223 0.190 0.000 2.315 79 L HA 0.120 4.460 4.340 -0.000 0.000 0.283 79 L C 0.898 177.763 176.870 -0.009 0.000 1.089 79 L CA 0.304 55.161 54.840 0.030 0.000 0.833 79 L CB 0.240 42.309 42.059 0.015 0.000 1.170 79 L HN 0.567 8.797 8.230 -0.000 0.000 0.442 80 I N 4.262 124.815 120.570 -0.030 0.000 2.556 80 I HA 0.123 4.293 4.170 -0.000 0.000 0.251 80 I C 0.566 176.665 176.117 -0.030 0.000 1.105 80 I CA 0.951 62.255 61.300 0.005 0.000 1.436 80 I CB -0.657 37.396 38.000 0.088 0.000 1.139 80 I HN 0.538 8.748 8.210 -0.000 0.000 0.438 81 M N 0.671 120.236 119.600 -0.058 0.000 2.271 81 M HA 0.248 4.728 4.480 -0.000 0.000 0.285 81 M C -1.056 175.189 176.300 -0.092 0.000 1.059 81 M CA -0.396 54.878 55.300 -0.044 0.000 0.940 81 M CB 2.865 35.475 32.600 0.017 0.000 1.636 81 M HN -0.195 8.095 8.290 -0.000 0.000 0.460 82 D N 2.046 122.408 120.400 -0.064 0.000 2.638 82 D HA 0.467 5.107 4.640 -0.000 0.000 0.245 82 D C 1.002 177.282 176.300 -0.033 0.000 1.176 82 D CA 0.915 54.879 54.000 -0.061 0.000 0.996 82 D CB 0.258 41.036 40.800 -0.037 0.000 1.012 82 D HN 0.933 9.303 8.370 -0.000 0.000 0.515 83 G N 2.854 111.635 108.800 -0.032 0.000 2.232 83 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.226 83 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.226 83 G C 0.563 175.461 174.900 -0.003 0.000 0.996 83 G CA -0.442 44.653 45.100 -0.009 0.000 0.626 83 G HN 0.477 8.767 8.290 -0.000 0.000 0.509 84 N N 0.775 119.471 118.700 -0.006 0.000 2.599 84 N HA 0.489 5.229 4.740 -0.000 0.000 0.309 84 N C 1.491 176.998 175.510 -0.004 0.000 1.743 84 N CA 0.551 53.600 53.050 -0.002 0.000 0.918 84 N CB 1.053 39.541 38.487 0.003 0.000 1.339 84 N HN 0.466 8.846 8.380 -0.000 0.000 0.493 85 A N 0.245 123.059 122.820 -0.010 0.000 1.858 85 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 85 A C 2.172 179.736 177.584 -0.034 0.000 1.190 85 A CA 1.394 53.423 52.037 -0.014 0.000 0.617 85 A CB -0.457 18.533 19.000 -0.017 0.000 0.827 85 A HN 0.137 8.287 8.150 -0.000 0.000 0.443 86 V N 0.091 119.978 119.914 -0.045 0.000 2.255 86 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 86 V C 2.573 178.654 176.094 -0.022 0.000 1.051 86 V CA 2.433 64.698 62.300 -0.058 0.000 1.018 86 V CB -0.806 30.984 31.823 -0.056 0.000 0.641 86 V HN 0.785 8.975 8.190 -0.000 0.000 0.445 87 E N -0.179 120.018 120.200 -0.004 0.000 2.058 87 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 87 E C 2.216 178.841 176.600 0.041 0.000 0.997 87 E CA 2.037 58.447 56.400 0.017 0.000 0.801 87 E CB -0.156 29.553 29.700 0.016 0.000 0.746 87 E HN 0.630 8.990 8.360 -0.000 0.000 0.450 88 T N 1.034 115.608 114.554 0.033 0.000 2.737 88 T HA -0.105 4.244 4.350 -0.000 0.000 0.265 88 T C 1.903 176.660 174.700 0.094 0.000 1.038 88 T CA 1.228 63.352 62.100 0.041 0.000 1.144 88 T CB -0.168 68.692 68.868 -0.013 0.000 0.866 88 T HN 0.184 8.424 8.240 -0.000 0.000 0.434 89 I N 0.950 121.575 120.570 0.092 0.000 2.226 89 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 89 I C 2.844 179.099 176.117 0.230 0.000 1.100 89 I CA 1.081 62.492 61.300 0.185 0.000 1.374 89 I CB -0.266 37.701 38.000 -0.056 0.000 1.057 89 I HN 0.186 8.396 8.210 -0.000 0.000 0.413 90 Q N 0.085 119.951 119.800 0.110 0.000 2.119 90 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 90 Q C 2.268 178.338 176.000 0.117 0.000 0.972 90 Q CA 1.784 57.643 55.803 0.094 0.000 0.847 90 Q CB -0.643 28.118 28.738 0.038 0.000 0.903 90 Q HN 0.486 8.756 8.270 -0.000 0.000 0.433 91 T N 0.418 115.056 114.554 0.139 0.000 2.652 91 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 91 T C 1.661 176.445 174.700 0.140 0.000 1.039 91 T CA 1.371 63.558 62.100 0.144 0.000 1.153 91 T CB -0.273 68.717 68.868 0.203 0.000 0.863 91 T HN 0.459 8.699 8.240 -0.000 0.000 0.428 92 H N -1.279 117.804 119.070 0.022 0.000 2.448 92 H HA 0.126 4.682 4.556 -0.000 0.000 0.292 92 H C 1.532 176.694 175.328 -0.275 0.000 1.035 92 H CA 0.901 56.870 56.048 -0.133 0.000 1.349 92 H CB 0.118 29.776 29.762 -0.175 0.000 1.425 92 H HN 0.352 8.632 8.280 -0.000 0.000 0.539 93 F N 0.280 120.296 119.950 0.110 0.000 2.717 93 F HA 0.062 4.589 4.527 -0.000 0.000 0.297 93 F C 1.411 177.216 175.800 0.010 0.000 1.113 93 F CA -0.248 57.780 58.000 0.046 0.000 1.319 93 F CB 0.633 39.645 39.000 0.021 0.000 1.097 93 F HN -0.032 8.268 8.300 -0.000 0.000 0.595 94 S N 0.000 115.791 115.700 0.152 0.000 2.498 94 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 94 S CA 0.000 58.247 58.200 0.079 0.000 1.107 94 S CB 0.000 63.236 63.200 0.060 0.000 0.593 94 S HN 0.000 8.310 8.310 -0.000 0.000 0.517