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 1fr3_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKISGRNKLE ATVKEIVKGT VMAKIVMDYK GTELVAAITI DSVADLDLVP DATA SEQUENCE GDKVTALVKA TEMEVLK 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 K N 1.625 122.024 120.400 -0.001 0.000 2.202 2 K HA 0.716 5.036 4.320 0.000 0.000 0.264 2 K C -1.060 175.538 176.600 -0.003 0.000 1.010 2 K CA -0.180 56.106 56.287 -0.002 0.000 0.940 2 K CB 1.021 33.520 32.500 -0.002 0.000 0.983 2 K HN 0.454 8.704 8.250 0.000 0.000 0.475 3 I N 1.195 121.762 120.570 -0.004 0.000 2.465 3 I HA 0.006 4.176 4.170 0.000 0.000 0.291 3 I C 1.303 177.416 176.117 -0.007 0.000 1.014 3 I CA -0.309 60.987 61.300 -0.005 0.000 1.093 3 I CB 2.091 40.087 38.000 -0.006 0.000 1.267 3 I HN 0.740 8.950 8.210 0.000 0.000 0.431 4 S N 3.692 119.388 115.700 -0.007 0.000 2.382 4 S HA -0.050 4.420 4.470 0.000 0.000 0.228 4 S C 1.285 175.880 174.600 -0.010 0.000 1.027 4 S CA 0.481 58.676 58.200 -0.007 0.000 0.991 4 S CB -0.550 62.647 63.200 -0.006 0.000 0.823 4 S HN 0.818 9.128 8.310 0.000 0.000 0.469 5 G N 1.763 110.556 108.800 -0.011 0.000 2.192 5 G HA2 0.153 4.113 3.960 0.000 0.000 0.258 5 G HA3 0.153 4.113 3.960 0.000 0.000 0.258 5 G C 0.734 175.624 174.900 -0.017 0.000 1.185 5 G CA -0.514 44.577 45.100 -0.014 0.000 0.976 5 G HN 0.271 8.561 8.290 0.000 0.000 0.446 6 R N 1.947 122.436 120.500 -0.018 0.000 2.193 6 R HA 0.001 4.341 4.340 0.000 0.000 0.213 6 R C 0.305 176.588 176.300 -0.028 0.000 1.055 6 R CA 0.317 56.405 56.100 -0.020 0.000 0.995 6 R CB -0.001 30.288 30.300 -0.018 0.000 0.893 6 R HN 0.506 8.776 8.270 0.000 0.000 0.459 7 N N 2.121 120.800 118.700 -0.036 0.000 2.439 7 N HA 0.127 4.867 4.740 0.000 0.000 0.249 7 N C -0.806 174.668 175.510 -0.060 0.000 1.003 7 N CA -0.055 52.962 53.050 -0.054 0.000 0.942 7 N CB 1.499 39.950 38.487 -0.060 0.000 1.115 7 N HN -0.200 8.180 8.380 0.000 0.000 0.505 8 K N 2.050 122.410 120.400 -0.066 0.000 2.358 8 K HA 0.509 4.829 4.320 0.000 0.000 0.260 8 K C -0.636 175.902 176.600 -0.103 0.000 0.956 8 K CA -0.196 56.054 56.287 -0.062 0.000 0.834 8 K CB 1.863 34.344 32.500 -0.032 0.000 1.102 8 K HN 0.326 8.576 8.250 0.000 0.000 0.431 9 L N 2.862 124.008 121.223 -0.128 0.000 2.343 9 L HA 0.363 4.703 4.340 0.000 0.000 0.278 9 L C -0.304 176.555 176.870 -0.018 0.000 0.996 9 L CA -0.642 54.065 54.840 -0.221 0.000 0.831 9 L CB 1.708 43.510 42.059 -0.430 0.000 1.232 9 L HN 0.518 8.748 8.230 0.000 0.000 0.413 10 E N 3.246 123.516 120.200 0.115 0.000 2.166 10 E HA 0.452 4.802 4.350 0.000 0.000 0.279 10 E C -0.299 176.442 176.600 0.236 0.000 1.095 10 E CA -0.163 56.327 56.400 0.149 0.000 0.888 10 E CB 1.150 30.929 29.700 0.133 0.000 1.041 10 E HN 0.641 9.001 8.360 0.000 0.000 0.414 11 A N 3.114 126.024 122.820 0.151 0.000 2.483 11 A HA 0.727 5.047 4.320 0.000 0.000 0.286 11 A C -0.479 177.150 177.584 0.075 0.000 1.207 11 A CA -0.682 51.445 52.037 0.150 0.000 0.764 11 A CB 1.915 21.003 19.000 0.147 0.000 1.341 11 A HN 0.416 8.566 8.150 0.000 0.000 0.428 12 T N 0.570 115.159 114.554 0.057 0.000 2.841 12 T HA 0.510 4.860 4.350 0.000 0.000 0.283 12 T C -0.530 174.188 174.700 0.029 0.000 1.000 12 T CA -0.329 61.791 62.100 0.033 0.000 0.977 12 T CB 1.363 70.242 68.868 0.018 0.000 0.979 12 T HN 0.507 8.747 8.240 0.000 0.000 0.446 13 V N 4.298 124.225 119.914 0.022 0.000 2.508 13 V HA 0.180 4.300 4.120 0.000 0.000 0.281 13 V C 1.129 177.232 176.094 0.014 0.000 1.041 13 V CA 0.159 62.470 62.300 0.018 0.000 1.016 13 V CB 0.908 32.739 31.823 0.014 0.000 0.984 13 V HN 0.845 9.035 8.190 0.000 0.000 0.478 14 K N 2.863 123.272 120.400 0.014 0.000 2.313 14 K HA 0.276 4.596 4.320 0.000 0.000 0.197 14 K C 0.495 177.100 176.600 0.008 0.000 1.061 14 K CA 0.265 56.558 56.287 0.011 0.000 0.980 14 K CB 0.939 33.446 32.500 0.011 0.000 0.888 14 K HN 0.753 9.003 8.250 0.000 0.000 0.502 15 E N 0.567 120.772 120.200 0.009 0.000 2.375 15 E HA 0.363 4.713 4.350 0.000 0.000 0.280 15 E C -1.701 174.903 176.600 0.007 0.000 0.972 15 E CA -0.458 55.947 56.400 0.007 0.000 0.782 15 E CB 1.855 31.559 29.700 0.007 0.000 1.229 15 E HN -0.038 8.322 8.360 0.000 0.000 0.439 16 I N 3.266 123.840 120.570 0.006 0.000 2.499 16 I HA 0.363 4.533 4.170 0.000 0.000 0.288 16 I C -1.009 175.110 176.117 0.004 0.000 1.048 16 I CA -1.010 60.293 61.300 0.005 0.000 1.062 16 I CB 2.029 40.032 38.000 0.005 0.000 1.238 16 I HN 0.229 8.439 8.210 0.000 0.000 0.426 17 V N 6.298 126.214 119.914 0.004 0.000 2.407 17 V HA 0.362 4.482 4.120 0.000 0.000 0.291 17 V C -0.162 175.934 176.094 0.003 0.000 1.018 17 V CA -0.851 61.451 62.300 0.003 0.000 0.842 17 V CB 1.699 33.524 31.823 0.003 0.000 0.996 17 V HN 0.614 8.804 8.190 0.000 0.000 0.426 18 K N 3.329 123.731 120.400 0.002 0.000 2.211 18 K HA 0.644 4.964 4.320 0.000 0.000 0.275 18 K C 0.511 177.112 176.600 0.002 0.000 1.024 18 K CA -0.246 56.042 56.287 0.002 0.000 0.887 18 K CB 2.168 34.669 32.500 0.002 0.000 1.084 18 K HN 0.846 9.096 8.250 0.000 0.000 0.463 19 G N 0.667 109.468 108.800 0.001 0.000 2.583 19 G HA2 0.070 4.031 3.960 0.000 0.000 0.280 19 G HA3 0.070 4.031 3.960 0.000 0.000 0.280 19 G C 0.676 175.577 174.900 0.001 0.000 1.376 19 G CA -0.361 44.740 45.100 0.001 0.000 1.043 19 G HN 0.477 8.767 8.290 0.000 0.000 0.538 20 T N -0.834 113.720 114.554 0.001 0.000 2.904 20 T HA -0.032 4.318 4.350 0.000 0.000 0.267 20 T C 2.007 176.707 174.700 0.001 0.000 1.059 20 T CA 1.415 63.516 62.100 0.001 0.000 1.137 20 T CB -0.016 68.853 68.868 0.001 0.000 0.879 20 T HN 0.113 8.353 8.240 0.000 0.000 0.467 21 V N -0.548 119.367 119.914 0.000 0.000 3.058 21 V HA 0.310 4.430 4.120 0.000 0.000 0.233 21 V C 0.447 176.541 176.094 0.000 0.000 1.255 21 V CA 0.308 62.609 62.300 0.000 0.000 1.267 21 V CB 0.329 32.152 31.823 0.000 0.000 1.049 21 V HN 0.287 8.477 8.190 0.000 0.000 0.486 22 M N 0.359 119.959 119.600 0.000 0.000 2.528 22 M HA 0.720 5.200 4.480 0.000 0.000 0.318 22 M C -0.322 175.978 176.300 0.001 0.000 1.195 22 M CA -0.385 54.915 55.300 0.001 0.000 1.000 22 M CB 1.176 33.777 32.600 0.000 0.000 1.615 22 M HN 0.204 8.494 8.290 0.000 0.000 0.469 23 A N 1.616 124.436 122.820 0.001 0.000 2.371 23 A HA 0.606 4.926 4.320 0.000 0.000 0.311 23 A C -0.707 176.878 177.584 0.002 0.000 1.068 23 A CA -0.800 51.238 52.037 0.002 0.000 0.744 23 A CB 1.275 20.277 19.000 0.002 0.000 1.239 23 A HN 0.798 8.948 8.150 0.000 0.000 0.435 24 K N 2.865 123.267 120.400 0.003 0.000 2.248 24 K HA 0.472 4.792 4.320 0.000 0.000 0.281 24 K C -1.009 175.594 176.600 0.005 0.000 1.054 24 K CA -0.426 55.864 56.287 0.004 0.000 0.903 24 K CB 0.378 32.880 32.500 0.004 0.000 1.077 24 K HN 0.532 8.782 8.250 0.000 0.000 0.474 25 I N 5.950 126.523 120.570 0.005 0.000 2.359 25 I HA 0.177 4.347 4.170 0.000 0.000 0.284 25 I C -0.341 175.781 176.117 0.010 0.000 1.018 25 I CA -0.858 60.446 61.300 0.007 0.000 1.173 25 I CB 1.035 39.039 38.000 0.007 0.000 1.326 25 I HN 0.300 8.510 8.210 0.000 0.000 0.462 26 V N 7.670 127.591 119.914 0.011 0.000 2.432 26 V HA 0.489 4.610 4.120 0.000 0.000 0.275 26 V C 0.409 176.514 176.094 0.019 0.000 1.043 26 V CA -0.313 61.995 62.300 0.014 0.000 0.925 26 V CB 1.382 33.212 31.823 0.012 0.000 0.985 26 V HN 0.651 8.841 8.190 0.000 0.000 0.466 27 M N 3.379 122.995 119.600 0.027 0.000 2.727 27 M HA 0.530 5.010 4.480 0.000 0.000 0.300 27 M C -1.118 175.211 176.300 0.049 0.000 1.246 27 M CA -0.632 54.691 55.300 0.037 0.000 0.835 27 M CB 2.466 35.092 32.600 0.044 0.000 1.755 27 M HN 0.660 8.950 8.290 0.000 0.000 0.473 28 D N 0.101 120.534 120.400 0.055 0.000 2.375 28 D HA 0.356 4.996 4.640 0.000 0.000 0.247 28 D C -1.972 174.390 176.300 0.103 0.000 1.061 28 D CA -0.263 53.772 54.000 0.058 0.000 0.834 28 D CB 1.247 42.059 40.800 0.020 0.000 1.247 28 D HN 0.487 8.857 8.370 0.000 0.000 0.489 29 Y N 4.067 124.367 120.300 -0.000 0.000 2.447 29 Y HA 0.272 4.822 4.550 -0.000 0.000 0.325 29 Y C -0.257 175.643 175.900 -0.000 0.000 0.976 29 Y CA -0.914 57.186 58.100 -0.000 0.000 1.280 29 Y CB 0.515 38.975 38.460 -0.000 0.000 1.104 29 Y HN 0.538 8.818 8.280 0.000 0.000 0.486 30 K N 4.758 124.832 120.400 -0.543 0.000 3.177 30 K HA -0.261 4.059 4.320 0.000 0.000 0.266 30 K C 0.977 177.457 176.600 -0.199 0.000 0.937 30 K CA 1.085 57.107 56.287 -0.442 0.000 0.702 30 K CB -1.544 30.546 32.500 -0.682 0.000 1.365 30 K HN 1.280 9.530 8.250 0.000 0.000 0.466 31 G N -1.272 107.465 108.800 -0.105 0.000 2.195 31 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 31 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 31 G C 0.149 175.048 174.900 -0.002 0.000 0.984 31 G CA 0.430 45.504 45.100 -0.043 0.000 0.633 31 G HN 0.343 8.633 8.290 0.000 0.000 0.525 32 T N 0.838 115.411 114.554 0.031 0.000 2.795 32 T HA 0.512 4.862 4.350 0.000 0.000 0.282 32 T C -0.032 174.714 174.700 0.076 0.000 0.980 32 T CA -0.215 61.928 62.100 0.070 0.000 1.012 32 T CB 2.072 71.015 68.868 0.126 0.000 0.936 32 T HN 0.398 8.638 8.240 0.000 0.000 0.457 33 E N 3.517 123.747 120.200 0.051 0.000 2.289 33 E HA 0.362 4.712 4.350 0.000 0.000 0.278 33 E C -0.836 175.792 176.600 0.046 0.000 1.032 33 E CA -0.401 56.025 56.400 0.044 0.000 0.854 33 E CB 0.465 30.182 29.700 0.027 0.000 1.046 33 E HN 0.476 8.836 8.360 0.000 0.000 0.409 34 L N 3.679 124.930 121.223 0.047 0.000 2.330 34 L HA 0.596 4.936 4.340 0.000 0.000 0.271 34 L C -0.870 176.013 176.870 0.021 0.000 1.013 34 L CA -1.252 53.607 54.840 0.032 0.000 0.816 34 L CB 1.968 44.047 42.059 0.033 0.000 1.287 34 L HN 0.346 8.576 8.230 0.000 0.000 0.435 35 V N 1.275 121.197 119.914 0.012 0.000 2.524 35 V HA 0.673 4.793 4.120 0.000 0.000 0.297 35 V C -0.256 175.840 176.094 0.004 0.000 1.035 35 V CA -0.506 61.799 62.300 0.009 0.000 0.867 35 V CB 1.611 33.438 31.823 0.007 0.000 1.004 35 V HN 0.859 9.049 8.190 0.000 0.000 0.426 36 A N 3.659 126.481 122.820 0.004 0.000 2.337 36 A HA 0.966 5.286 4.320 0.000 0.000 0.329 36 A C -0.030 177.555 177.584 0.001 0.000 1.146 36 A CA -0.364 51.673 52.037 0.000 0.000 0.800 36 A CB 1.628 20.628 19.000 -0.000 0.000 1.220 36 A HN 1.427 9.577 8.150 0.000 0.000 0.472 37 A N 2.651 125.471 122.820 -0.000 0.000 2.293 37 A HA 0.654 4.974 4.320 0.000 0.000 0.312 37 A C -0.078 177.506 177.584 -0.001 0.000 1.309 37 A CA -0.435 51.602 52.037 -0.000 0.000 0.839 37 A CB -0.315 18.685 19.000 -0.000 0.000 1.155 37 A HN 1.361 9.511 8.150 0.000 0.000 0.501 38 I N -0.264 120.306 120.570 -0.000 0.000 3.264 38 I HA 0.803 4.973 4.170 0.000 0.000 0.309 38 I C 0.343 176.460 176.117 -0.000 0.000 1.099 38 I CA -0.861 60.438 61.300 -0.000 0.000 0.989 38 I CB 2.000 40.000 38.000 -0.000 0.000 1.250 38 I HN 0.469 8.679 8.210 0.000 0.000 0.478 39 T N -0.383 114.171 114.554 -0.000 0.000 2.868 39 T HA 0.311 4.661 4.350 0.000 0.000 0.292 39 T C 1.308 176.008 174.700 0.001 0.000 1.028 39 T CA -0.293 61.807 62.100 0.000 0.000 1.059 39 T CB 1.091 69.959 68.868 -0.000 0.000 0.991 39 T HN 0.723 8.963 8.240 0.000 0.000 0.531 40 I N -1.305 119.265 120.570 0.001 0.000 2.493 40 I HA -0.044 4.127 4.170 0.000 0.000 0.254 40 I C 1.344 177.462 176.117 0.001 0.000 1.160 40 I CA 1.283 62.584 61.300 0.001 0.000 1.445 40 I CB -0.762 37.239 38.000 0.001 0.000 1.086 40 I HN 0.511 8.721 8.210 0.000 0.000 0.433 41 D N 1.746 122.146 120.400 0.001 0.000 2.149 41 D HA -0.157 4.483 4.640 0.000 0.000 0.198 41 D C 2.305 178.606 176.300 0.001 0.000 0.990 41 D CA 1.699 55.700 54.000 0.001 0.000 0.839 41 D CB -0.143 40.657 40.800 0.000 0.000 0.948 41 D HN 0.341 8.711 8.370 0.000 0.000 0.460 42 S N -0.332 115.369 115.700 0.001 0.000 2.402 42 S HA -0.089 4.381 4.470 0.000 0.000 0.229 42 S C 2.200 176.801 174.600 0.001 0.000 1.021 42 S CA 0.326 58.527 58.200 0.001 0.000 0.974 42 S CB -0.134 63.066 63.200 0.000 0.000 0.800 42 S HN 0.103 8.413 8.310 0.000 0.000 0.484 43 V N 1.997 121.912 119.914 0.002 0.000 2.343 43 V HA -0.216 3.904 4.120 0.000 0.000 0.247 43 V C 2.627 178.722 176.094 0.002 0.000 1.051 43 V CA 1.798 64.099 62.300 0.002 0.000 1.036 43 V CB -1.171 30.654 31.823 0.002 0.000 0.654 43 V HN 0.544 8.734 8.190 0.000 0.000 0.451 44 A N -0.067 122.755 122.820 0.002 0.000 1.873 44 A HA -0.250 4.070 4.320 0.000 0.000 0.215 44 A C 2.078 179.663 177.584 0.002 0.000 1.186 44 A CA 1.935 53.973 52.037 0.002 0.000 0.616 44 A CB -0.688 18.313 19.000 0.001 0.000 0.823 44 A HN 0.552 8.702 8.150 0.000 0.000 0.442 45 D N -0.356 120.045 120.400 0.001 0.000 2.104 45 D HA -0.119 4.521 4.640 0.000 0.000 0.194 45 D C 1.472 177.774 176.300 0.002 0.000 0.994 45 D CA 1.163 55.164 54.000 0.001 0.000 0.830 45 D CB -0.167 40.633 40.800 0.001 0.000 0.959 45 D HN 0.229 8.599 8.370 0.000 0.000 0.452 46 L N 0.468 121.693 121.223 0.002 0.000 2.554 46 L HA 0.074 4.414 4.340 0.000 0.000 0.226 46 L C -0.023 176.849 176.870 0.003 0.000 1.137 46 L CA 0.534 55.376 54.840 0.003 0.000 0.863 46 L CB -0.380 41.681 42.059 0.003 0.000 0.985 46 L HN -0.014 8.216 8.230 0.000 0.000 0.451 47 D N 0.091 120.492 120.400 0.003 0.000 2.689 47 D HA -0.219 4.421 4.640 0.000 0.000 0.237 47 D C -0.025 176.277 176.300 0.004 0.000 1.148 47 D CA 0.642 54.643 54.000 0.003 0.000 0.656 47 D CB -1.320 39.481 40.800 0.003 0.000 1.050 47 D HN 0.189 8.559 8.370 0.000 0.000 0.426 48 L N -0.068 121.158 121.223 0.004 0.000 2.410 48 L HA 0.312 4.652 4.340 0.000 0.000 0.273 48 L C 0.657 177.530 176.870 0.005 0.000 1.152 48 L CA 0.024 54.867 54.840 0.005 0.000 0.855 48 L CB 0.891 42.953 42.059 0.005 0.000 1.129 48 L HN -0.156 8.074 8.230 0.000 0.000 0.463 49 V N 3.913 123.830 119.914 0.005 0.000 2.808 49 V HA 0.332 4.452 4.120 0.000 0.000 0.308 49 V C -2.346 173.751 176.094 0.006 0.000 1.099 49 V CA -1.892 60.411 62.300 0.005 0.000 0.920 49 V CB 2.136 33.962 31.823 0.004 0.000 1.014 49 V HN 0.581 8.771 8.190 0.000 0.000 0.425 50 P HA 0.243 4.663 4.420 0.000 0.000 0.262 50 P C 0.960 178.263 177.300 0.006 0.000 1.182 50 P CA 1.708 64.812 63.100 0.006 0.000 0.761 50 P CB 0.485 32.189 31.700 0.005 0.000 0.795 51 G N 1.988 110.792 108.800 0.007 0.000 2.238 51 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 51 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 51 G C -0.011 174.894 174.900 0.008 0.000 0.996 51 G CA -0.397 44.707 45.100 0.006 0.000 0.632 51 G HN 0.493 8.783 8.290 0.000 0.000 0.503 52 D N 1.599 122.005 120.400 0.009 0.000 2.423 52 D HA 0.426 5.066 4.640 0.000 0.000 0.238 52 D C 0.579 176.887 176.300 0.014 0.000 1.142 52 D CA 0.323 54.329 54.000 0.010 0.000 0.884 52 D CB 0.652 41.458 40.800 0.010 0.000 1.199 52 D HN 0.051 8.421 8.370 0.000 0.000 0.438 53 K N 1.273 121.681 120.400 0.014 0.000 2.227 53 K HA 0.382 4.702 4.320 0.000 0.000 0.280 53 K C -0.074 176.538 176.600 0.021 0.000 1.041 53 K CA -0.554 55.744 56.287 0.019 0.000 0.905 53 K CB 1.083 33.593 32.500 0.018 0.000 1.068 53 K HN 0.326 8.576 8.250 0.000 0.000 0.470 54 V N -0.805 119.125 119.914 0.027 0.000 3.156 54 V HA 0.650 4.770 4.120 0.000 0.000 0.310 54 V C -0.426 175.685 176.094 0.029 0.000 1.234 54 V CA -0.828 61.486 62.300 0.023 0.000 1.065 54 V CB 2.196 34.030 31.823 0.019 0.000 1.088 54 V HN 0.571 8.761 8.190 0.000 0.000 0.451 55 T N 1.997 116.561 114.554 0.018 0.000 2.815 55 T HA 0.777 5.127 4.350 0.000 0.000 0.289 55 T C -0.027 174.672 174.700 -0.002 0.000 1.000 55 T CA 0.262 62.369 62.100 0.011 0.000 0.958 55 T CB 0.998 69.869 68.868 0.006 0.000 0.944 55 T HN 1.347 9.587 8.240 0.000 0.000 0.442 56 A N 3.462 126.275 122.820 -0.011 0.000 2.401 56 A HA 0.693 5.013 4.320 0.000 0.000 0.259 56 A C -0.432 177.129 177.584 -0.038 0.000 1.103 56 A CA -0.421 51.601 52.037 -0.024 0.000 0.789 56 A CB 0.146 19.125 19.000 -0.034 0.000 1.035 56 A HN 0.705 8.855 8.150 0.000 0.000 0.491 57 L N 3.462 124.667 121.223 -0.030 0.000 2.362 57 L HA 0.715 5.055 4.340 0.000 0.000 0.275 57 L C -1.055 175.797 176.870 -0.030 0.000 0.998 57 L CA -0.237 54.585 54.840 -0.031 0.000 0.820 57 L CB 2.163 44.210 42.059 -0.020 0.000 1.270 57 L HN 0.416 8.646 8.230 0.000 0.000 0.415 58 V N 4.633 124.526 119.914 -0.035 0.000 2.623 58 V HA 0.418 4.538 4.120 0.000 0.000 0.304 58 V C -0.154 175.924 176.094 -0.026 0.000 1.054 58 V CA -0.984 61.298 62.300 -0.031 0.000 0.882 58 V CB 1.656 33.456 31.823 -0.037 0.000 1.002 58 V HN 0.750 8.940 8.190 0.000 0.000 0.424 59 K N 2.664 123.052 120.400 -0.020 0.000 2.382 59 K HA 0.403 4.723 4.320 0.000 0.000 0.275 59 K C 1.373 177.963 176.600 -0.017 0.000 1.009 59 K CA 0.510 56.787 56.287 -0.017 0.000 0.970 59 K CB 1.300 33.793 32.500 -0.013 0.000 0.934 59 K HN 0.835 9.085 8.250 0.000 0.000 0.479 60 A N 2.555 125.366 122.820 -0.016 0.000 1.940 60 A HA -0.172 4.148 4.320 0.000 0.000 0.219 60 A C 1.840 179.416 177.584 -0.013 0.000 1.176 60 A CA 2.242 54.270 52.037 -0.016 0.000 0.631 60 A CB -1.049 17.943 19.000 -0.014 0.000 0.814 60 A HN 0.949 9.099 8.150 0.000 0.000 0.446 61 T N -3.068 111.480 114.554 -0.011 0.000 3.113 61 T HA 0.024 4.374 4.350 0.000 0.000 0.263 61 T C 1.010 175.704 174.700 -0.009 0.000 1.143 61 T CA 1.399 63.493 62.100 -0.009 0.000 1.090 61 T CB -0.044 68.820 68.868 -0.008 0.000 0.922 61 T HN 0.332 8.572 8.240 0.000 0.000 0.521 62 E N 0.186 120.379 120.200 -0.011 0.000 2.481 62 E HA 0.396 4.746 4.350 0.000 0.000 0.198 62 E C 0.079 176.672 176.600 -0.013 0.000 1.027 62 E CA -0.079 56.315 56.400 -0.011 0.000 0.900 62 E CB 0.257 29.949 29.700 -0.012 0.000 0.993 62 E HN 0.611 8.971 8.360 0.000 0.000 0.482 63 M N 1.155 120.747 119.600 -0.014 0.000 2.149 63 M HA 0.257 4.737 4.480 0.000 0.000 0.342 63 M C -0.646 175.647 176.300 -0.012 0.000 1.068 63 M CA -0.275 55.016 55.300 -0.015 0.000 0.991 63 M CB 0.914 33.502 32.600 -0.020 0.000 1.596 63 M HN -0.167 8.123 8.290 0.000 0.000 0.439 64 E N 2.597 122.791 120.200 -0.010 0.000 2.280 64 E HA 0.565 4.915 4.350 0.000 0.000 0.261 64 E C -1.213 175.383 176.600 -0.007 0.000 1.088 64 E CA -0.949 55.447 56.400 -0.008 0.000 0.915 64 E CB 2.084 31.781 29.700 -0.006 0.000 1.141 64 E HN 0.471 8.831 8.360 0.000 0.000 0.433 65 V N 2.208 122.119 119.914 -0.005 0.000 2.588 65 V HA 0.353 4.473 4.120 0.000 0.000 0.304 65 V C -0.568 175.525 176.094 -0.002 0.000 1.042 65 V CA -0.716 61.581 62.300 -0.004 0.000 0.877 65 V CB 1.187 33.008 31.823 -0.004 0.000 0.996 65 V HN 0.423 8.613 8.190 0.000 0.000 0.425 66 L N 4.295 125.517 121.223 -0.001 0.000 2.346 66 L HA 0.754 5.094 4.340 0.000 0.000 0.274 66 L C -0.284 176.587 176.870 0.001 0.000 1.007 66 L CA -0.582 54.258 54.840 -0.000 0.000 0.818 66 L CB 1.915 43.974 42.059 0.000 0.000 1.284 66 L HN 0.650 8.880 8.230 0.000 0.000 0.424 67 K N 0.000 120.401 120.400 0.001 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.288 56.287 0.001 0.000 0.838 67 K CB 0.000 32.501 32.500 0.001 0.000 1.064 67 K HN 0.000 8.250 8.250 0.000 0.000 0.543