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 1xe0_1_J DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEXXENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVA 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 15 S HA 0.000 4.470 4.470 0.000 0.000 0.327 15 S C 0.000 174.573 174.600 -0.045 0.000 1.055 15 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 15 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 16 Q N 0.995 120.764 119.800 -0.052 0.000 2.432 16 Q HA 0.299 4.638 4.340 -0.000 0.000 0.264 16 Q C -0.476 175.394 176.000 -0.217 0.000 1.035 16 Q CA -0.019 55.692 55.803 -0.154 0.000 0.908 16 Q CB 0.473 29.177 28.738 -0.056 0.000 1.280 16 Q HN 0.667 8.937 8.270 0.000 0.000 0.455 17 N N 1.542 119.956 118.700 -0.477 0.000 2.504 17 N HA 0.343 5.083 4.740 -0.000 0.000 0.280 17 N C -2.029 173.145 175.510 -0.559 0.000 1.052 17 N CA -0.260 52.586 53.050 -0.341 0.000 0.887 17 N CB 0.592 38.970 38.487 -0.181 0.000 1.323 17 N HN 0.300 8.680 8.380 0.000 0.000 0.509 18 F N 1.881 121.864 119.950 0.056 0.000 2.492 18 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 18 F C 0.669 176.548 175.800 0.132 0.000 1.079 18 F CA -1.035 57.009 58.000 0.073 0.000 0.967 18 F CB 1.312 40.341 39.000 0.049 0.000 1.169 18 F HN 0.093 8.393 8.300 0.000 0.000 0.472 19 L N 2.562 123.955 121.223 0.283 0.000 2.485 19 L HA 0.061 4.401 4.340 -0.000 0.000 0.275 19 L C -0.652 176.402 176.870 0.307 0.000 1.207 19 L CA 0.398 55.375 54.840 0.229 0.000 0.855 19 L CB 0.268 42.408 42.059 0.134 0.000 1.114 19 L HN 0.543 8.773 8.230 0.000 0.000 0.485 20 F N 2.048 122.067 119.950 0.115 0.000 2.540 20 F HA 0.764 5.291 4.527 -0.000 0.000 0.317 20 F C 0.005 175.806 175.800 0.002 0.000 1.104 20 F CA -0.351 57.698 58.000 0.080 0.000 0.913 20 F CB 1.990 41.022 39.000 0.054 0.000 1.170 20 F HN 0.360 8.660 8.300 0.000 0.000 0.450 21 G N 2.525 110.591 108.800 -1.224 0.000 2.698 21 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 21 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 21 G C -1.923 172.309 174.900 -1.113 0.000 1.437 21 G CA -0.522 44.002 45.100 -0.959 0.000 0.852 21 G HN 1.245 9.535 8.290 0.000 0.000 0.499 22 C N -0.541 118.342 119.300 -0.696 0.000 3.171 22 C HA 0.913 5.373 4.460 -0.000 0.000 0.308 22 C C -0.689 174.118 174.990 -0.305 0.000 1.334 22 C CA -1.056 57.631 59.018 -0.551 0.000 1.473 22 C CB 1.425 28.691 27.740 -0.789 0.000 1.866 22 C HN 1.024 9.254 8.230 0.000 0.000 0.465 23 E N 0.924 120.950 120.200 -0.290 0.000 2.199 23 E HA 0.772 5.122 4.350 -0.000 0.000 0.269 23 E C -1.594 174.846 176.600 -0.267 0.000 0.899 23 E CA -0.593 55.524 56.400 -0.471 0.000 0.772 23 E CB 1.325 30.737 29.700 -0.480 0.000 1.155 23 E HN 0.743 9.103 8.360 0.000 0.000 0.408 24 L N 4.385 125.445 121.223 -0.272 0.000 2.365 24 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 24 L C -0.360 176.444 176.870 -0.110 0.000 1.000 24 L CA -0.696 54.075 54.840 -0.116 0.000 0.819 24 L CB 1.659 43.690 42.059 -0.047 0.000 1.284 24 L HN 0.662 8.892 8.230 0.000 0.000 0.418 25 K N 0.807 121.178 120.400 -0.049 0.000 2.670 25 K HA 0.650 4.970 4.320 -0.000 0.000 0.289 25 K C 0.250 176.852 176.600 0.002 0.000 1.045 25 K CA -0.394 55.883 56.287 -0.016 0.000 0.834 25 K CB 1.035 33.519 32.500 -0.027 0.000 1.531 25 K HN 0.285 8.535 8.250 0.000 0.000 0.376 26 A N 0.735 123.562 122.820 0.012 0.000 1.892 26 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 26 A C 1.541 179.128 177.584 0.004 0.000 1.188 26 A CA 2.538 54.580 52.037 0.008 0.000 0.631 26 A CB -1.249 17.757 19.000 0.009 0.000 0.822 26 A HN 0.825 8.975 8.150 0.000 0.000 0.447 27 D N -0.856 119.547 120.400 0.004 0.000 2.154 27 D HA -0.121 4.519 4.640 -0.000 0.000 0.190 27 D C 1.071 177.373 176.300 0.003 0.000 1.003 27 D CA 1.566 55.568 54.000 0.003 0.000 0.849 27 D CB 0.048 40.849 40.800 0.003 0.000 0.942 27 D HN 0.393 8.763 8.370 0.000 0.000 0.446 28 K N 0.006 120.407 120.400 0.002 0.000 2.723 28 K HA 0.150 4.470 4.320 -0.000 0.000 0.229 28 K C -0.057 176.550 176.600 0.011 0.000 1.022 28 K CA -0.164 56.128 56.287 0.009 0.000 1.045 28 K CB 0.724 33.232 32.500 0.014 0.000 1.227 28 K HN -0.111 8.139 8.250 0.000 0.000 0.516 29 K N 0.896 121.304 120.400 0.014 0.000 2.418 29 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 29 K C -0.119 176.501 176.600 0.034 0.000 1.035 29 K CA 0.713 57.010 56.287 0.018 0.000 1.003 29 K CB 0.488 32.996 32.500 0.013 0.000 0.793 29 K HN 0.489 8.739 8.250 0.000 0.000 0.494 30 E N -0.169 120.057 120.200 0.044 0.000 2.277 30 E HA 0.281 4.630 4.350 -0.000 0.000 0.266 30 E C -1.652 175.022 176.600 0.123 0.000 0.901 30 E CA -0.889 55.551 56.400 0.067 0.000 0.782 30 E CB 1.900 31.615 29.700 0.026 0.000 1.228 30 E HN -0.062 8.298 8.360 0.000 0.000 0.424 31 Y N 0.856 121.178 120.300 0.037 0.000 2.354 31 Y HA 0.288 4.838 4.550 -0.000 0.000 0.330 31 Y C -1.108 174.851 175.900 0.098 0.000 1.011 31 Y CA -0.581 57.563 58.100 0.073 0.000 1.099 31 Y CB 1.868 40.392 38.460 0.107 0.000 1.179 31 Y HN 0.444 8.724 8.280 0.000 0.000 0.442 32 S N 7.190 122.536 115.700 -0.590 0.000 2.438 32 S HA 0.440 4.910 4.470 -0.000 0.000 0.316 32 S C -1.400 172.992 174.600 -0.345 0.000 1.084 32 S CA -0.434 57.589 58.200 -0.295 0.000 1.107 32 S CB 0.030 63.101 63.200 -0.215 0.000 0.981 32 S HN 0.548 8.858 8.310 0.000 0.000 0.466 33 F N 6.251 126.126 119.950 -0.125 0.000 2.371 33 F HA 0.559 5.086 4.527 -0.000 0.000 0.363 33 F C -0.065 175.685 175.800 -0.084 0.000 1.122 33 F CA -0.352 57.643 58.000 -0.008 0.000 1.129 33 F CB 0.432 39.458 39.000 0.044 0.000 1.173 33 F HN 0.492 8.792 8.300 0.000 0.000 0.489 34 K N 5.710 125.739 120.400 -0.618 0.000 2.468 34 K HA 0.577 4.896 4.320 -0.000 0.000 0.252 34 K C -1.628 174.602 176.600 -0.617 0.000 0.932 34 K CA -1.042 54.959 56.287 -0.476 0.000 0.794 34 K CB 2.957 35.298 32.500 -0.265 0.000 1.241 34 K HN 0.421 8.671 8.250 0.000 0.000 0.428 35 V N 1.807 121.416 119.914 -0.509 0.000 2.815 35 V HA 0.354 4.473 4.120 -0.000 0.000 0.314 35 V C -0.508 175.404 176.094 -0.302 0.000 1.064 35 V CA -0.407 61.609 62.300 -0.473 0.000 0.952 35 V CB 1.951 33.360 31.823 -0.690 0.000 1.020 35 V HN 0.784 8.974 8.190 0.000 0.000 0.439 40 N N -0.337 118.474 118.700 0.186 0.000 6.598 40 N HA -0.127 4.612 4.740 -0.000 0.000 0.405 40 N C -1.572 174.019 175.510 0.135 0.000 0.935 40 N CA -0.143 52.974 53.050 0.112 0.000 1.132 40 N CB -0.255 38.236 38.487 0.007 0.000 0.968 40 N HN 0.404 8.784 8.380 0.000 0.000 0.241 41 E N 0.457 120.672 120.200 0.026 0.000 2.218 41 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 41 E C -1.533 175.087 176.600 0.033 0.000 0.879 41 E CA -0.364 56.093 56.400 0.095 0.000 0.762 41 E CB 1.262 31.001 29.700 0.066 0.000 1.166 41 E HN 0.239 8.599 8.360 0.000 0.000 0.415 42 H N 2.196 121.354 119.070 0.145 0.000 2.495 42 H HA 0.373 4.928 4.556 -0.000 0.000 0.348 42 H C -0.511 174.913 175.328 0.160 0.000 1.113 42 H CA -0.851 55.330 56.048 0.222 0.000 1.195 42 H CB 1.796 31.712 29.762 0.258 0.000 1.521 42 H HN 0.329 8.609 8.280 0.000 0.000 0.509 43 Q N 2.073 122.022 119.800 0.247 0.000 2.359 43 Q HA 0.253 4.593 4.340 -0.000 0.000 0.274 43 Q C -1.063 174.921 176.000 -0.026 0.000 1.074 43 Q CA -1.086 54.780 55.803 0.105 0.000 0.810 43 Q CB 3.491 32.275 28.738 0.077 0.000 1.342 43 Q HN 0.406 8.676 8.270 0.000 0.000 0.427 44 L N 1.308 122.383 121.223 -0.247 0.000 2.265 44 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 44 L C -0.593 176.079 176.870 -0.330 0.000 1.033 44 L CA 0.143 54.638 54.840 -0.576 0.000 0.814 44 L CB 1.598 42.955 42.059 -1.170 0.000 1.203 44 L HN 0.509 8.739 8.230 0.000 0.000 0.423 45 S N 6.239 121.812 115.700 -0.213 0.000 2.520 45 S HA 0.560 5.030 4.470 -0.000 0.000 0.324 45 S C -0.507 174.047 174.600 -0.077 0.000 1.069 45 S CA -0.693 57.459 58.200 -0.079 0.000 1.121 45 S CB -0.047 63.153 63.200 -0.001 0.000 0.971 45 S HN 0.601 8.911 8.310 0.000 0.000 0.463 46 L N 5.713 126.891 121.223 -0.074 0.000 2.331 46 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 46 L C 1.589 178.485 176.870 0.043 0.000 1.106 46 L CA -0.690 54.121 54.840 -0.049 0.000 0.824 46 L CB 0.645 42.639 42.059 -0.108 0.000 1.142 46 L HN 0.589 8.819 8.230 0.000 0.000 0.443 47 R N 0.994 121.525 120.500 0.053 0.000 2.098 47 R HA 0.199 4.539 4.340 -0.000 0.000 0.203 47 R C 0.470 176.804 176.300 0.057 0.000 1.166 47 R CA 0.899 57.034 56.100 0.059 0.000 1.090 47 R CB 0.473 30.807 30.300 0.056 0.000 0.992 47 R HN 0.797 9.067 8.270 0.000 0.000 0.477 48 T N -1.840 112.749 114.554 0.057 0.000 2.896 48 T HA 0.630 4.979 4.350 -0.000 0.000 0.297 48 T C -0.653 174.081 174.700 0.057 0.000 1.108 48 T CA -0.722 61.409 62.100 0.051 0.000 1.004 48 T CB 2.416 71.306 68.868 0.037 0.000 1.159 48 T HN -0.169 8.071 8.240 0.000 0.000 0.499 49 V N 2.428 122.373 119.914 0.052 0.000 2.531 49 V HA 0.804 4.924 4.120 -0.000 0.000 0.301 49 V C -0.201 175.923 176.094 0.050 0.000 1.034 49 V CA -0.653 61.681 62.300 0.056 0.000 0.865 49 V CB 1.551 33.403 31.823 0.048 0.000 0.995 49 V HN 1.318 9.508 8.190 0.000 0.000 0.424 50 S N 4.693 120.435 115.700 0.069 0.000 2.595 50 S HA 0.803 5.273 4.470 -0.000 0.000 0.281 50 S C -1.094 173.545 174.600 0.065 0.000 1.117 50 S CA -0.924 57.304 58.200 0.046 0.000 0.873 50 S CB 1.778 64.991 63.200 0.021 0.000 1.108 50 S HN 0.464 8.774 8.310 0.000 0.000 0.477 51 L N 1.969 123.191 121.223 -0.003 0.000 2.312 51 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 51 L C 1.123 178.000 176.870 0.012 0.000 1.070 51 L CA -0.638 54.173 54.840 -0.048 0.000 0.805 51 L CB 1.036 42.995 42.059 -0.167 0.000 1.174 51 L HN 1.025 9.255 8.230 0.000 0.000 0.434 52 G N 0.919 109.777 108.800 0.097 0.000 2.580 52 G HA2 0.384 4.343 3.960 -0.000 0.000 0.278 52 G HA3 0.384 4.343 3.960 -0.000 0.000 0.278 52 G C 0.841 175.755 174.900 0.024 0.000 1.212 52 G CA 0.143 45.295 45.100 0.087 0.000 0.939 52 G HN 0.814 9.104 8.290 0.000 0.000 0.513 53 A N -0.216 122.606 122.820 0.004 0.000 1.972 53 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 53 A C 2.436 180.028 177.584 0.014 0.000 1.169 53 A CA 2.264 54.298 52.037 -0.004 0.000 0.635 53 A CB -0.473 18.518 19.000 -0.015 0.000 0.810 53 A HN 1.207 9.357 8.150 0.000 0.000 0.446 54 S N -0.672 115.048 115.700 0.033 0.000 2.593 54 S HA 0.537 5.007 4.470 -0.000 0.000 0.217 54 S C 0.792 175.421 174.600 0.048 0.000 0.966 54 S CA 0.238 58.461 58.200 0.039 0.000 0.914 54 S CB -0.554 62.673 63.200 0.045 0.000 0.776 54 S HN 0.792 9.102 8.310 0.000 0.000 0.523 55 A N 2.051 124.895 122.820 0.040 0.000 2.440 55 A HA 0.364 4.684 4.320 -0.000 0.000 0.251 55 A C 0.428 178.076 177.584 0.107 0.000 1.089 55 A CA -0.446 51.628 52.037 0.062 0.000 0.779 55 A CB 0.157 19.108 19.000 -0.082 0.000 1.022 55 A HN 0.480 8.630 8.150 0.000 0.000 0.492 56 K N 0.836 121.342 120.400 0.176 0.000 2.440 56 K HA -0.010 4.309 4.320 -0.000 0.000 0.270 56 K C -0.524 176.190 176.600 0.189 0.000 0.980 56 K CA 0.122 56.498 56.287 0.148 0.000 0.953 56 K CB 0.395 32.955 32.500 0.099 0.000 0.925 56 K HN 0.723 8.973 8.250 0.000 0.000 0.497 57 D N 3.152 123.615 120.400 0.105 0.000 2.517 57 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 57 D C -0.801 175.545 176.300 0.078 0.000 1.158 57 D CA 0.029 54.085 54.000 0.093 0.000 0.992 57 D CB -0.153 40.681 40.800 0.056 0.000 1.058 57 D HN 0.466 8.836 8.370 0.000 0.000 0.516 58 E N 1.463 121.726 120.200 0.106 0.000 2.388 58 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 58 E C -1.265 175.365 176.600 0.051 0.000 1.019 58 E CA -1.074 55.341 56.400 0.025 0.000 0.806 58 E CB 0.546 30.209 29.700 -0.062 0.000 1.246 58 E HN 0.072 8.432 8.360 0.000 0.000 0.443 59 L N 2.566 123.794 121.223 0.009 0.000 2.540 59 L HA 0.123 4.463 4.340 -0.000 0.000 0.276 59 L C -0.604 176.223 176.870 -0.072 0.000 1.212 59 L CA 0.764 55.626 54.840 0.036 0.000 0.893 59 L CB 0.055 42.128 42.059 0.023 0.000 1.138 59 L HN 0.488 8.718 8.230 0.000 0.000 0.491 60 H N 4.293 123.374 119.070 0.017 0.000 2.489 60 H HA 0.508 5.064 4.556 -0.000 0.000 0.343 60 H C -1.061 174.278 175.328 0.018 0.000 1.086 60 H CA -0.837 55.221 56.048 0.017 0.000 1.198 60 H CB 1.866 31.640 29.762 0.019 0.000 1.490 60 H HN 0.330 8.610 8.280 0.000 0.000 0.504 61 V N 4.209 124.184 119.914 0.102 0.000 2.531 61 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 61 V C -0.190 175.940 176.094 0.061 0.000 1.034 61 V CA -0.763 61.578 62.300 0.068 0.000 0.865 61 V CB 2.153 33.999 31.823 0.038 0.000 0.995 61 V HN 0.447 8.637 8.190 0.000 0.000 0.424 62 V N 5.194 125.141 119.914 0.056 0.000 2.417 62 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 62 V C -0.072 176.039 176.094 0.028 0.000 1.024 62 V CA -0.530 61.795 62.300 0.041 0.000 0.861 62 V CB 1.689 33.535 31.823 0.037 0.000 0.985 62 V HN 1.051 9.241 8.190 0.000 0.000 0.436 63 E N 4.299 124.511 120.200 0.020 0.000 2.244 63 E HA 0.875 5.225 4.350 -0.000 0.000 0.266 63 E C -0.775 175.821 176.600 -0.007 0.000 0.914 63 E CA -0.977 55.429 56.400 0.011 0.000 0.794 63 E CB 2.411 32.121 29.700 0.018 0.000 1.210 63 E HN 0.673 9.033 8.360 0.000 0.000 0.414 64 A N 1.925 124.729 122.820 -0.027 0.000 2.337 64 A HA 0.477 4.797 4.320 -0.000 0.000 0.329 64 A C -0.873 176.699 177.584 -0.019 0.000 1.146 64 A CA -0.696 51.312 52.037 -0.050 0.000 0.800 64 A CB 1.360 20.282 19.000 -0.129 0.000 1.220 64 A HN 0.762 8.912 8.150 0.000 0.000 0.472 65 E N 1.537 121.731 120.200 -0.010 0.000 2.218 65 E HA 0.604 4.954 4.350 -0.000 0.000 0.263 65 E C -0.204 176.398 176.600 0.003 0.000 0.879 65 E CA -0.399 56.002 56.400 0.002 0.000 0.762 65 E CB 1.659 31.362 29.700 0.006 0.000 1.166 65 E HN 1.112 9.472 8.360 0.000 0.000 0.415 66 G N 3.274 112.080 108.800 0.010 0.000 2.488 66 G HA2 0.272 4.232 3.960 -0.000 0.000 0.301 66 G HA3 0.272 4.232 3.960 -0.000 0.000 0.301 66 G C -1.278 173.637 174.900 0.025 0.000 1.339 66 G CA -0.819 44.290 45.100 0.015 0.000 0.803 66 G HN 0.419 8.709 8.290 0.000 0.000 0.482 67 I N 2.129 122.717 120.570 0.031 0.000 2.474 67 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 67 I C 0.381 176.533 176.117 0.058 0.000 1.048 67 I CA -0.592 60.729 61.300 0.035 0.000 1.383 67 I CB 0.933 38.952 38.000 0.032 0.000 1.412 67 I HN 0.734 8.944 8.210 0.000 0.000 0.531 68 N N 5.637 124.369 118.700 0.055 0.000 2.538 68 N HA 0.026 4.766 4.740 -0.000 0.000 0.292 68 N C 0.575 176.152 175.510 0.112 0.000 1.262 68 N CA -0.322 52.786 53.050 0.096 0.000 0.976 68 N CB 0.034 38.570 38.487 0.082 0.000 1.161 68 N HN 0.555 8.935 8.380 0.000 0.000 0.598 69 Y N -1.429 118.884 120.300 0.022 0.000 2.571 69 Y HA 0.251 4.801 4.550 -0.000 0.000 0.294 69 Y C 0.588 176.497 175.900 0.015 0.000 1.141 69 Y CA 0.736 58.848 58.100 0.019 0.000 1.308 69 Y CB -0.186 38.285 38.460 0.017 0.000 1.002 69 Y HN 0.435 8.715 8.280 0.000 0.000 0.551 70 E N 0.735 120.677 120.200 -0.430 0.000 2.465 70 E HA 0.179 4.528 4.350 -0.000 0.000 0.191 70 E C 1.701 178.202 176.600 -0.164 0.000 1.053 70 E CA 0.482 56.643 56.400 -0.398 0.000 0.869 70 E CB -0.126 29.349 29.700 -0.374 0.000 0.977 70 E HN 0.666 9.026 8.360 0.000 0.000 0.483 71 G N 1.918 110.669 108.800 -0.082 0.000 2.148 71 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 71 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 71 G C 0.136 175.017 174.900 -0.032 0.000 0.981 71 G CA 0.380 45.457 45.100 -0.037 0.000 0.670 71 G HN 0.222 8.512 8.290 0.000 0.000 0.528 72 K N 1.295 121.672 120.400 -0.038 0.000 2.159 72 K HA 0.492 4.812 4.320 -0.000 0.000 0.266 72 K C 0.572 177.168 176.600 -0.007 0.000 0.975 72 K CA 0.020 56.291 56.287 -0.026 0.000 0.865 72 K CB 1.283 33.761 32.500 -0.037 0.000 1.087 72 K HN 0.314 8.564 8.250 0.000 0.000 0.446 73 T N 0.796 115.348 114.554 -0.004 0.000 2.814 73 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 73 T C 0.493 175.198 174.700 0.009 0.000 0.956 73 T CA -0.733 61.370 62.100 0.005 0.000 1.123 73 T CB -0.261 68.607 68.868 0.001 0.000 0.902 73 T HN 0.563 8.803 8.240 0.000 0.000 0.528 74 I N -0.826 119.755 120.570 0.018 0.000 2.846 74 I HA 0.699 4.869 4.170 -0.000 0.000 0.307 74 I C -0.685 175.446 176.117 0.023 0.000 1.053 74 I CA -1.544 59.770 61.300 0.023 0.000 1.050 74 I CB 2.249 40.270 38.000 0.035 0.000 1.239 74 I HN 0.400 8.610 8.210 0.000 0.000 0.439 75 K N 5.429 125.843 120.400 0.024 0.000 2.307 75 K HA 0.623 4.942 4.320 -0.000 0.000 0.263 75 K C -0.939 175.680 176.600 0.032 0.000 0.973 75 K CA -0.603 55.698 56.287 0.022 0.000 0.846 75 K CB 2.317 34.827 32.500 0.017 0.000 1.100 75 K HN 0.705 8.955 8.250 0.000 0.000 0.438 76 I N -0.903 119.689 120.570 0.036 0.000 2.608 76 I HA 0.649 4.818 4.170 -0.000 0.000 0.295 76 I C -0.761 175.386 176.117 0.050 0.000 1.049 76 I CA -1.038 60.295 61.300 0.056 0.000 1.063 76 I CB 2.154 40.208 38.000 0.090 0.000 1.248 76 I HN 0.501 8.711 8.210 0.000 0.000 0.424 77 A N 6.023 128.878 122.820 0.059 0.000 2.289 77 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 77 A C 0.499 178.129 177.584 0.076 0.000 1.208 77 A CA -0.619 51.450 52.037 0.054 0.000 0.845 77 A CB 0.757 19.787 19.000 0.049 0.000 1.125 77 A HN 0.941 9.091 8.150 0.000 0.000 0.517 78 L N 1.567 122.828 121.223 0.064 0.000 2.253 78 L HA 0.373 4.713 4.340 -0.000 0.000 0.205 78 L C 1.065 177.989 176.870 0.090 0.000 1.078 78 L CA 1.141 56.035 54.840 0.090 0.000 0.805 78 L CB -0.056 42.018 42.059 0.025 0.000 0.963 78 L HN 0.802 9.032 8.230 0.000 0.000 0.459 79 A N -1.154 121.705 122.820 0.066 0.000 2.577 79 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 79 A C -1.038 176.583 177.584 0.062 0.000 1.060 79 A CA -0.355 51.721 52.037 0.064 0.000 0.697 79 A CB 1.355 20.392 19.000 0.062 0.000 1.281 79 A HN -0.110 8.040 8.150 0.000 0.000 0.402 80 S N 1.236 116.972 115.700 0.060 0.000 2.498 80 S HA 0.745 5.215 4.470 -0.000 0.000 0.317 80 S C -0.586 174.054 174.600 0.068 0.000 1.090 80 S CA -0.379 57.861 58.200 0.065 0.000 1.089 80 S CB 0.474 63.705 63.200 0.052 0.000 0.997 80 S HN 0.546 8.856 8.310 0.000 0.000 0.470 81 L N 2.561 123.839 121.223 0.092 0.000 2.333 81 L HA 0.719 5.059 4.340 -0.000 0.000 0.263 81 L C -0.509 176.430 176.870 0.115 0.000 1.014 81 L CA -0.928 53.957 54.840 0.076 0.000 0.820 81 L CB 2.250 44.334 42.059 0.043 0.000 1.352 81 L HN 0.462 8.692 8.230 0.000 0.000 0.421 82 K N 1.251 121.700 120.400 0.081 0.000 2.550 82 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 82 K C -2.434 174.197 176.600 0.051 0.000 0.943 82 K CA -1.191 55.160 56.287 0.107 0.000 0.806 82 K CB 2.814 35.367 32.500 0.087 0.000 1.289 82 K HN 0.033 8.283 8.250 0.000 0.000 0.435 83 P HA -0.145 4.275 4.420 0.000 0.000 0.217 83 P C 0.695 178.006 177.300 0.018 0.000 1.150 83 P CA 1.119 64.227 63.100 0.013 0.000 0.832 83 P CB 0.219 31.929 31.700 0.015 0.000 0.787 84 S N -2.373 113.344 115.700 0.028 0.000 2.603 84 S HA 0.061 4.530 4.470 -0.000 0.000 0.220 84 S C 1.422 176.033 174.600 0.020 0.000 0.967 84 S CA 0.368 58.581 58.200 0.022 0.000 0.920 84 S CB -0.837 62.377 63.200 0.024 0.000 0.773 84 S HN -0.044 8.266 8.310 0.000 0.000 0.529 85 V N -0.114 119.813 119.914 0.023 0.000 3.102 85 V HA 0.389 4.509 4.120 -0.000 0.000 0.225 85 V C 0.497 176.602 176.094 0.019 0.000 1.301 85 V CA 0.192 62.505 62.300 0.021 0.000 1.308 85 V CB 0.257 32.096 31.823 0.027 0.000 1.129 85 V HN 0.518 8.708 8.190 0.000 0.000 0.502 86 Q N 0.343 120.156 119.800 0.021 0.000 3.660 86 Q HA 0.213 4.552 4.340 -0.000 0.000 0.194 86 Q C -2.442 173.566 176.000 0.014 0.000 0.872 86 Q CA -1.030 54.784 55.803 0.018 0.000 0.756 86 Q CB 2.292 31.044 28.738 0.023 0.000 1.443 86 Q HN 0.263 8.533 8.270 0.000 0.000 0.460 87 P HA 0.002 4.422 4.420 0.000 0.000 0.225 87 P C -0.036 177.260 177.300 -0.007 0.000 1.156 87 P CA 0.668 63.762 63.100 -0.010 0.000 0.787 87 P CB 0.489 32.181 31.700 -0.015 0.000 0.802 88 T N -0.172 114.384 114.554 0.003 0.000 2.893 88 T HA 0.475 4.824 4.350 -0.000 0.000 0.293 88 T C -0.860 173.851 174.700 0.018 0.000 1.027 88 T CA -0.456 61.650 62.100 0.009 0.000 0.988 88 T CB 2.421 71.291 68.868 0.004 0.000 1.043 88 T HN -0.386 7.854 8.240 0.000 0.000 0.461 89 V N 1.981 121.911 119.914 0.027 0.000 2.588 89 V HA 0.589 4.708 4.120 -0.000 0.000 0.304 89 V C -0.006 176.111 176.094 0.038 0.000 1.042 89 V CA -0.819 61.501 62.300 0.033 0.000 0.877 89 V CB 2.041 33.890 31.823 0.043 0.000 0.996 89 V HN 0.916 9.106 8.190 0.000 0.000 0.425 90 S N 4.117 119.838 115.700 0.034 0.000 2.452 90 S HA 0.461 4.931 4.470 -0.000 0.000 0.284 90 S C 0.847 175.477 174.600 0.050 0.000 1.171 90 S CA -0.585 57.638 58.200 0.038 0.000 1.064 90 S CB 0.482 63.699 63.200 0.027 0.000 0.967 90 S HN 0.615 8.925 8.310 0.000 0.000 0.484 91 L N 4.527 125.793 121.223 0.072 0.000 2.492 91 L HA 0.251 4.591 4.340 -0.000 0.000 0.223 91 L C 1.887 178.806 176.870 0.083 0.000 1.132 91 L CA 0.383 55.286 54.840 0.104 0.000 0.850 91 L CB -0.706 41.459 42.059 0.175 0.000 0.966 91 L HN 0.969 9.199 8.230 0.000 0.000 0.454 92 G N 0.441 109.276 108.800 0.059 0.000 2.176 92 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.252 92 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.252 92 G C 0.742 175.668 174.900 0.044 0.000 1.024 92 G CA 0.254 45.377 45.100 0.038 0.000 0.755 92 G HN 0.791 9.081 8.290 0.000 0.000 0.507 93 G N -1.159 107.684 108.800 0.072 0.000 2.638 93 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.269 93 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.269 93 G C 0.040 175.016 174.900 0.128 0.000 1.141 93 G CA 0.186 45.331 45.100 0.076 0.000 1.081 93 G HN 1.699 9.989 8.290 0.000 0.000 0.527 94 F N 1.568 121.500 119.950 -0.030 0.000 2.464 94 F HA 0.364 4.891 4.527 -0.000 0.000 0.353 94 F C 0.826 176.592 175.800 -0.057 0.000 1.191 94 F CA -0.821 57.158 58.000 -0.035 0.000 1.147 94 F CB 0.305 39.286 39.000 -0.031 0.000 1.294 94 F HN 0.334 8.634 8.300 0.000 0.000 0.583 95 E N 6.573 126.971 120.200 0.329 0.000 2.316 95 E HA 0.306 4.656 4.350 -0.000 0.000 0.275 95 E C -0.560 176.143 176.600 0.171 0.000 1.029 95 E CA -0.069 56.421 56.400 0.149 0.000 0.871 95 E CB 1.595 31.352 29.700 0.096 0.000 1.022 95 E HN 0.580 8.940 8.360 0.000 0.000 0.418 96 I N 1.919 122.483 120.570 -0.010 0.000 2.582 96 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 96 I C -0.181 175.923 176.117 -0.021 0.000 1.066 96 I CA -0.783 60.497 61.300 -0.033 0.000 1.053 96 I CB 2.344 40.235 38.000 -0.181 0.000 1.241 96 I HN 0.344 8.554 8.210 0.000 0.000 0.421 97 T N 6.685 121.261 114.554 0.036 0.000 2.794 97 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 97 T C -2.284 172.466 174.700 0.082 0.000 0.949 97 T CA -0.920 61.222 62.100 0.070 0.000 1.101 97 T CB 0.537 69.449 68.868 0.073 0.000 0.905 97 T HN 0.356 8.596 8.240 0.000 0.000 0.516 98 P HA 0.282 4.702 4.420 0.000 0.000 0.272 98 P C -2.529 174.805 177.300 0.057 0.000 1.223 98 P CA -1.353 61.837 63.100 0.149 0.000 0.784 98 P CB -0.190 31.598 31.700 0.148 0.000 0.923 99 P HA 0.346 4.766 4.420 0.000 0.000 0.282 99 P C -1.173 176.166 177.300 0.065 0.000 1.259 99 P CA -0.485 62.638 63.100 0.038 0.000 0.826 99 P CB 1.475 33.162 31.700 -0.021 0.000 1.064 100 V N 2.550 122.529 119.914 0.107 0.000 2.932 100 V HA 0.474 4.594 4.120 -0.000 0.000 0.307 100 V C -0.949 175.192 176.094 0.078 0.000 1.147 100 V CA -0.962 61.375 62.300 0.062 0.000 0.951 100 V CB 2.038 33.867 31.823 0.009 0.000 1.031 100 V HN 0.383 8.573 8.190 0.000 0.000 0.426 101 I N 6.238 126.834 120.570 0.042 0.000 2.392 101 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 101 I C -0.504 175.649 176.117 0.060 0.000 0.985 101 I CA -0.498 60.835 61.300 0.056 0.000 1.221 101 I CB 1.672 39.685 38.000 0.022 0.000 1.366 101 I HN 0.418 8.628 8.210 0.000 0.000 0.467 102 L N 6.497 127.792 121.223 0.120 0.000 2.322 102 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 102 L C -0.137 176.784 176.870 0.085 0.000 1.036 102 L CA -0.615 54.278 54.840 0.088 0.000 0.807 102 L CB 1.443 43.572 42.059 0.117 0.000 1.226 102 L HN 0.589 8.819 8.230 0.000 0.000 0.433 103 R N 2.711 123.240 120.500 0.049 0.000 2.584 103 R HA 0.413 4.753 4.340 -0.000 0.000 0.276 103 R C -1.715 174.604 176.300 0.033 0.000 1.046 103 R CA -0.910 55.214 56.100 0.041 0.000 0.906 103 R CB 1.821 32.138 30.300 0.029 0.000 1.215 103 R HN 0.513 8.783 8.270 0.000 0.000 0.449 104 L N 5.201 126.443 121.223 0.032 0.000 2.385 104 L HA 0.224 4.564 4.340 -0.000 0.000 0.285 104 L C 1.085 177.970 176.870 0.025 0.000 1.125 104 L CA 0.576 55.437 54.840 0.035 0.000 0.890 104 L CB 0.531 42.612 42.059 0.037 0.000 1.251 104 L HN 0.835 9.065 8.230 0.000 0.000 0.445 105 K N 2.176 122.590 120.400 0.023 0.000 2.031 105 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 105 K C 0.259 176.859 176.600 -0.000 0.000 1.049 105 K CA 1.169 57.463 56.287 0.012 0.000 0.939 105 K CB 0.227 32.735 32.500 0.014 0.000 0.717 105 K HN 0.773 9.023 8.250 0.000 0.000 0.438 106 S N -1.536 114.160 115.700 -0.006 0.000 2.618 106 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 106 S C -0.341 174.197 174.600 -0.103 0.000 1.138 106 S CA -0.417 57.756 58.200 -0.044 0.000 0.844 106 S CB 1.894 65.067 63.200 -0.046 0.000 1.127 106 S HN 0.593 8.903 8.310 0.000 0.000 0.474 107 G N 0.883 109.568 108.800 -0.191 0.000 2.730 107 G HA2 0.002 3.961 3.960 -0.000 0.000 0.686 107 G HA3 0.002 3.961 3.960 -0.000 0.000 0.686 107 G C 0.600 175.397 174.900 -0.171 0.000 1.343 107 G CA 0.391 45.246 45.100 -0.408 0.000 0.826 107 G HN 2.049 10.338 8.290 0.000 0.000 0.582 108 S N 0.522 116.144 115.700 -0.130 0.000 2.355 108 S HA 0.348 4.818 4.470 -0.000 0.000 0.222 108 S C 2.484 177.186 174.600 0.170 0.000 1.031 108 S CA 1.780 60.030 58.200 0.083 0.000 0.993 108 S CB -0.740 62.527 63.200 0.111 0.000 0.859 108 S HN 2.951 11.261 8.310 0.000 0.000 0.453 109 G N 1.829 110.856 108.800 0.378 0.000 2.692 109 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 109 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 109 G C -2.823 172.130 174.900 0.090 0.000 1.340 109 G CA -0.324 44.871 45.100 0.158 0.000 0.896 109 G HN 0.637 8.927 8.290 0.000 0.000 0.570 110 P HA 0.452 4.872 4.420 0.000 0.000 0.269 110 P C -0.256 177.004 177.300 -0.065 0.000 1.209 110 P CA -0.132 62.936 63.100 -0.054 0.000 0.776 110 P CB 1.203 32.882 31.700 -0.035 0.000 0.876 111 V N 3.823 123.622 119.914 -0.193 0.000 2.604 111 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 111 V C -0.595 175.328 176.094 -0.286 0.000 1.043 111 V CA -0.466 61.772 62.300 -0.103 0.000 0.888 111 V CB 1.267 33.069 31.823 -0.034 0.000 0.995 111 V HN 0.385 8.575 8.190 0.000 0.000 0.429 112 Y N 2.402 122.677 120.300 -0.042 0.000 2.429 112 Y HA 0.733 5.283 4.550 -0.000 0.000 0.342 112 Y C -0.061 175.817 175.900 -0.037 0.000 1.004 112 Y CA -0.978 57.092 58.100 -0.050 0.000 1.075 112 Y CB 2.179 40.604 38.460 -0.059 0.000 1.214 112 Y HN 0.337 8.617 8.280 0.000 0.000 0.455 113 V N 2.603 122.563 119.914 0.077 0.000 2.487 113 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 113 V C -0.615 175.525 176.094 0.078 0.000 1.028 113 V CA -0.814 61.532 62.300 0.075 0.000 0.860 113 V CB 1.748 33.619 31.823 0.080 0.000 0.991 113 V HN 0.827 9.017 8.190 0.000 0.000 0.427 114 S N 3.110 118.873 115.700 0.105 0.000 2.536 114 S HA 1.014 5.484 4.470 -0.000 0.000 0.298 114 S C -0.195 174.511 174.600 0.176 0.000 1.083 114 S CA 0.092 58.359 58.200 0.111 0.000 0.995 114 S CB 2.284 65.519 63.200 0.059 0.000 1.058 114 S HN 1.460 9.770 8.310 0.000 0.000 0.488 115 G N 1.097 110.045 108.800 0.247 0.000 2.428 115 G HA2 0.500 4.460 3.960 -0.000 0.000 0.305 115 G HA3 0.500 4.460 3.960 -0.000 0.000 0.305 115 G C -2.218 172.807 174.900 0.209 0.000 1.260 115 G CA -0.813 44.401 45.100 0.190 0.000 0.853 115 G HN 0.757 9.047 8.290 0.000 0.000 0.480 116 Q N -0.230 119.648 119.800 0.130 0.000 2.337 116 Q HA 0.447 4.787 4.340 -0.000 0.000 0.266 116 Q C -1.343 174.759 176.000 0.170 0.000 1.023 116 Q CA -0.962 54.940 55.803 0.166 0.000 0.829 116 Q CB 2.623 31.422 28.738 0.102 0.000 1.306 116 Q HN 0.574 8.844 8.270 0.000 0.000 0.449 117 H N 3.240 122.433 119.070 0.206 0.000 2.519 117 H HA 0.425 4.981 4.556 -0.000 0.000 0.316 117 H C -1.508 173.999 175.328 0.298 0.000 1.065 117 H CA -0.574 55.618 56.048 0.239 0.000 1.264 117 H CB 0.245 30.256 29.762 0.415 0.000 1.413 117 H HN 0.525 8.805 8.280 0.000 0.000 0.465 118 L N 5.287 126.819 121.223 0.515 0.000 2.325 118 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 118 L C -0.590 176.442 176.870 0.271 0.000 1.023 118 L CA -1.131 53.882 54.840 0.287 0.000 0.811 118 L CB 2.014 44.162 42.059 0.149 0.000 1.249 118 L HN 0.318 8.548 8.230 0.000 0.000 0.431 119 V N 1.661 121.641 119.914 0.110 0.000 2.612 119 V HA 0.755 4.875 4.120 -0.000 0.000 0.301 119 V C -0.199 175.872 176.094 -0.038 0.000 1.059 119 V CA -0.409 61.849 62.300 -0.071 0.000 0.886 119 V CB 1.580 33.354 31.823 -0.081 0.000 1.007 119 V HN 0.931 9.121 8.190 0.000 0.000 0.426 120 A N 0.000 122.788 122.820 -0.054 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 120 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 120 A HN 0.000 8.150 8.150 0.000 0.000 0.486