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 1r73_15_A DATA FIRST_RESID 1 DATA SEQUENCE MKASELRNYT DEELKNLLEE KKRQLMELRF QLAMGQLKNT SLIKLTKRDI DATA SEQUENCE ARIKTILRER ELGIRR 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 0.001 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N -0.357 120.047 120.400 0.007 0.000 9.641 2 K HA -0.414 3.912 4.320 0.010 0.000 0.509 2 K C -0.446 176.163 176.600 0.015 0.000 0.371 2 K CA 1.849 58.143 56.287 0.011 0.000 1.955 2 K CB -0.984 31.523 32.500 0.010 0.000 0.718 2 K HN 0.169 8.423 8.250 0.007 0.000 1.078 3 A N -4.772 118.058 122.820 0.017 0.000 2.007 3 A HA 0.220 4.558 4.320 0.030 0.000 0.200 3 A C 1.300 178.892 177.584 0.014 0.000 2.019 3 A CA 0.544 52.595 52.037 0.024 0.000 1.002 3 A CB 1.062 20.083 19.000 0.035 0.000 1.213 3 A HN -0.061 8.020 8.150 0.012 0.076 0.635 4 S N -2.195 113.508 115.700 0.005 0.000 4.024 4 S HA -0.542 3.920 4.470 -0.013 0.000 0.420 4 S C 1.653 176.239 174.600 -0.023 0.000 1.771 4 S CA 2.892 61.085 58.200 -0.011 0.000 4.062 4 S CB -1.120 62.070 63.200 -0.016 0.000 0.800 4 S HN 0.364 8.679 8.310 0.008 0.000 0.459 5 E N 0.644 120.833 120.200 -0.017 0.000 2.051 5 E HA -0.219 4.061 4.350 -0.118 0.000 0.192 5 E C 2.007 178.604 176.600 -0.004 0.000 0.991 5 E CA 2.584 58.957 56.400 -0.045 0.000 0.799 5 E CB -0.118 29.583 29.700 0.002 0.000 0.748 5 E HN 0.025 8.289 8.360 -0.002 0.095 0.449 6 L N -2.660 118.633 121.223 0.117 0.000 2.492 6 L HA -0.091 4.553 4.340 0.506 0.000 0.223 6 L C 0.977 177.961 176.870 0.190 0.000 1.132 6 L CA 1.109 56.094 54.840 0.243 0.000 0.850 6 L CB -0.280 41.867 42.059 0.146 0.000 0.966 6 L HN -0.316 7.962 8.230 0.081 0.000 0.454 7 R N -2.083 118.469 120.500 0.087 0.000 2.299 7 R HA -0.071 4.314 4.340 0.075 0.000 0.197 7 R C 0.979 177.298 176.300 0.030 0.000 0.971 7 R CA 1.390 57.525 56.100 0.058 0.000 1.030 7 R CB -0.041 30.275 30.300 0.027 0.000 0.932 7 R HN -0.553 7.587 8.270 0.050 0.160 0.477 8 N N -0.740 117.938 118.700 -0.036 0.000 2.424 8 N HA -0.084 4.604 4.740 -0.087 0.000 0.178 8 N C -0.114 175.296 175.510 -0.166 0.000 1.060 8 N CA 1.038 53.999 53.050 -0.149 0.000 0.901 8 N CB 0.699 39.021 38.487 -0.275 0.000 0.979 8 N HN -0.545 7.616 8.380 -0.034 0.199 0.451 9 Y N -2.945 117.354 120.300 -0.001 0.000 2.385 9 Y HA -0.129 4.420 4.550 -0.001 0.000 0.346 9 Y C -0.116 175.783 175.900 -0.001 0.000 1.270 9 Y CA 0.311 58.410 58.100 -0.001 0.000 1.472 9 Y CB 0.454 38.913 38.460 -0.002 0.000 1.354 9 Y HN -0.322 8.079 8.280 0.203 0.000 0.611 10 T N -4.104 110.548 114.554 0.164 0.000 2.816 10 T HA -0.025 4.362 4.350 0.062 0.000 0.282 10 T C 0.533 175.278 174.700 0.075 0.000 0.993 10 T CA -1.405 60.747 62.100 0.087 0.000 0.994 10 T CB 1.397 70.304 68.868 0.065 0.000 1.025 10 T HN -0.178 8.189 8.240 0.212 0.000 0.529 11 D N 0.518 120.945 120.400 0.046 0.000 2.133 11 D HA -0.371 4.289 4.640 0.034 0.000 0.195 11 D C 2.089 178.404 176.300 0.025 0.000 0.997 11 D CA 4.529 58.548 54.000 0.032 0.000 0.840 11 D CB -0.221 40.592 40.800 0.021 0.000 0.947 11 D HN 0.479 8.872 8.370 0.038 0.000 0.452 12 E N -0.950 119.265 120.200 0.024 0.000 2.046 12 E HA -0.207 4.146 4.350 0.005 0.000 0.190 12 E C 2.407 179.012 176.600 0.009 0.000 0.982 12 E CA 3.050 59.458 56.400 0.013 0.000 0.800 12 E CB -0.242 29.466 29.700 0.014 0.000 0.756 12 E HN -0.009 8.359 8.360 0.029 0.009 0.449 13 E N -0.200 120.021 120.200 0.034 0.000 2.106 13 E HA -0.288 4.053 4.350 -0.015 0.000 0.192 13 E C 2.554 179.115 176.600 -0.064 0.000 0.984 13 E CA 2.793 59.205 56.400 0.020 0.000 0.806 13 E CB 0.091 29.883 29.700 0.153 0.000 0.750 13 E HN -0.575 7.749 8.360 0.059 0.071 0.458 14 L N -1.720 119.505 121.223 0.005 0.000 1.943 14 L HA -0.461 3.836 4.340 -0.073 0.000 0.215 14 L C 1.802 178.632 176.870 -0.067 0.000 1.074 14 L CA 3.747 58.575 54.840 -0.019 0.000 0.759 14 L CB -0.462 41.627 42.059 0.051 0.000 0.888 14 L HN 0.524 8.669 8.230 0.062 0.122 0.433 15 K N -2.434 117.944 120.400 -0.036 0.000 2.034 15 K HA -0.521 3.776 4.320 -0.037 0.000 0.214 15 K C 2.247 178.809 176.600 -0.064 0.000 1.051 15 K CA 3.225 59.488 56.287 -0.040 0.000 0.931 15 K CB -0.857 31.628 32.500 -0.024 0.000 0.715 15 K HN -0.654 7.586 8.250 -0.015 0.000 0.446 16 N N -1.946 116.712 118.700 -0.070 0.000 2.520 16 N HA -0.213 4.491 4.740 -0.061 0.000 0.185 16 N C 0.971 176.411 175.510 -0.116 0.000 1.068 16 N CA 2.323 55.327 53.050 -0.077 0.000 0.911 16 N CB -0.020 38.430 38.487 -0.060 0.000 0.961 16 N HN -0.503 7.843 8.380 -0.057 0.000 0.446 17 L N -3.470 117.647 121.223 -0.176 0.000 2.269 17 L HA -0.024 4.190 4.340 -0.210 0.000 0.200 17 L C 1.029 177.802 176.870 -0.162 0.000 1.069 17 L CA 1.696 56.391 54.840 -0.241 0.000 0.804 17 L CB 1.015 42.773 42.059 -0.503 0.000 0.987 17 L HN -0.344 7.581 8.230 -0.167 0.205 0.468 18 L N -1.919 119.227 121.223 -0.128 0.000 2.131 18 L HA -0.300 3.993 4.340 -0.077 0.000 0.206 18 L C 2.127 178.963 176.870 -0.057 0.000 1.087 18 L CA 3.286 58.079 54.840 -0.079 0.000 0.767 18 L CB -0.641 41.386 42.059 -0.053 0.000 0.917 18 L HN 0.464 8.613 8.230 -0.136 0.000 0.441 19 E N 0.043 120.209 120.200 -0.056 0.000 2.118 19 E HA -0.445 3.884 4.350 -0.036 0.000 0.195 19 E C 1.935 178.507 176.600 -0.048 0.000 0.992 19 E CA 3.268 59.641 56.400 -0.045 0.000 0.804 19 E CB -1.196 28.478 29.700 -0.042 0.000 0.741 19 E HN 0.629 8.838 8.360 -0.065 0.112 0.458 20 E N 0.116 120.280 120.200 -0.060 0.000 2.028 20 E HA -0.289 4.030 4.350 -0.051 0.000 0.191 20 E C 2.169 178.741 176.600 -0.046 0.000 0.988 20 E CA 2.721 59.087 56.400 -0.056 0.000 0.799 20 E CB -0.549 29.110 29.700 -0.069 0.000 0.755 20 E HN -0.080 8.131 8.360 -0.074 0.104 0.447 21 K N -1.212 119.160 120.400 -0.046 0.000 2.001 21 K HA -0.377 3.927 4.320 -0.027 0.000 0.214 21 K C 2.383 178.969 176.600 -0.024 0.000 1.050 21 K CA 2.601 58.869 56.287 -0.032 0.000 0.934 21 K CB -0.757 31.724 32.500 -0.032 0.000 0.718 21 K HN -0.626 7.588 8.250 -0.059 0.000 0.443 22 K N -1.067 119.319 120.400 -0.025 0.000 2.034 22 K HA -0.397 3.915 4.320 -0.012 0.000 0.214 22 K C 2.495 179.084 176.600 -0.017 0.000 1.051 22 K CA 2.974 59.250 56.287 -0.018 0.000 0.931 22 K CB -0.016 32.473 32.500 -0.019 0.000 0.715 22 K HN -0.071 8.161 8.250 -0.030 0.000 0.446 23 R N -2.866 117.619 120.500 -0.026 0.000 2.070 23 R HA -0.342 3.983 4.340 -0.026 0.000 0.232 23 R C 2.645 178.930 176.300 -0.024 0.000 1.138 23 R CA 2.741 58.824 56.100 -0.030 0.000 0.936 23 R CB -0.689 29.585 30.300 -0.043 0.000 0.839 23 R HN -0.004 8.140 8.270 -0.031 0.108 0.429 24 Q N -0.031 119.755 119.800 -0.024 0.000 2.133 24 Q HA -0.382 3.946 4.340 -0.020 0.000 0.208 24 Q C 2.492 178.493 176.000 0.001 0.000 0.991 24 Q CA 3.202 58.996 55.803 -0.015 0.000 0.867 24 Q CB -0.164 28.565 28.738 -0.015 0.000 0.911 24 Q HN 0.217 8.362 8.270 -0.029 0.107 0.417 25 L N -0.692 120.533 121.223 0.003 0.000 1.990 25 L HA -0.314 4.036 4.340 0.017 0.000 0.213 25 L C 1.837 178.724 176.870 0.029 0.000 1.072 25 L CA 3.624 58.473 54.840 0.014 0.000 0.755 25 L CB -0.639 41.426 42.059 0.010 0.000 0.889 25 L HN 0.125 8.343 8.230 -0.004 0.010 0.432 26 M N -4.943 114.671 119.600 0.024 0.000 2.446 26 M HA -0.286 4.227 4.480 0.055 0.000 0.263 26 M C 0.978 177.320 176.300 0.071 0.000 1.066 26 M CA 3.033 58.358 55.300 0.043 0.000 1.087 26 M CB -0.278 32.336 32.600 0.024 0.000 1.406 26 M HN -0.328 7.897 8.290 0.010 0.072 0.459 27 E N -3.603 116.621 120.200 0.040 0.000 2.447 27 E HA 0.012 4.381 4.350 0.030 0.000 0.204 27 E C 0.841 177.502 176.600 0.101 0.000 0.977 27 E CA 0.772 57.186 56.400 0.023 0.000 0.950 27 E CB 0.736 30.386 29.700 -0.083 0.000 0.975 27 E HN -0.695 7.504 8.360 0.017 0.171 0.496 28 L N -1.357 119.913 121.223 0.079 0.000 2.049 28 L HA -0.144 4.245 4.340 0.082 0.000 0.203 28 L C 2.210 179.140 176.870 0.099 0.000 1.074 28 L CA 2.517 57.404 54.840 0.078 0.000 0.749 28 L CB -0.020 42.065 42.059 0.043 0.000 0.907 28 L HN 0.372 8.537 8.230 0.052 0.096 0.439 29 R N 0.194 120.748 120.500 0.091 0.000 2.127 29 R HA -0.373 3.996 4.340 0.049 0.000 0.238 29 R C 1.905 178.266 176.300 0.102 0.000 1.134 29 R CA 3.473 59.619 56.100 0.076 0.000 0.975 29 R CB -0.825 29.510 30.300 0.058 0.000 0.865 29 R HN 0.023 8.340 8.270 0.078 0.000 0.447 30 F N 0.133 120.081 119.950 -0.004 0.000 2.171 30 F HA -0.256 4.269 4.527 -0.003 0.000 0.300 30 F C 1.120 176.918 175.800 -0.003 0.000 1.090 30 F CA 2.941 60.939 58.000 -0.003 0.000 1.293 30 F CB -0.032 38.965 39.000 -0.004 0.000 1.013 30 F HN -0.526 7.815 8.300 0.289 0.132 0.486 31 Q N -1.333 118.607 119.800 0.232 0.000 2.245 31 Q HA -0.257 4.153 4.340 0.116 0.000 0.201 31 Q C 2.297 178.302 176.000 0.008 0.000 0.955 31 Q CA 2.770 58.650 55.803 0.129 0.000 0.870 31 Q CB 0.164 28.994 28.738 0.153 0.000 0.945 31 Q HN 0.074 8.315 8.270 0.211 0.156 0.461 32 L N 1.526 122.752 121.223 0.005 0.000 2.005 32 L HA -0.105 4.377 4.340 -0.011 -0.148 0.207 32 L C 1.891 178.725 176.870 -0.060 0.000 1.072 32 L CA 2.582 57.411 54.840 -0.018 0.000 0.744 32 L CB -0.647 41.411 42.059 -0.002 0.000 0.895 32 L HN -0.189 7.948 8.230 0.040 0.117 0.433 33 A N -1.332 121.431 122.820 -0.094 0.000 1.948 33 A HA -0.340 3.920 4.320 -0.101 0.000 0.220 33 A C 2.104 179.571 177.584 -0.195 0.000 1.177 33 A CA 2.790 54.740 52.037 -0.145 0.000 0.636 33 A CB -0.408 18.480 19.000 -0.187 0.000 0.815 33 A HN -0.086 8.023 8.150 -0.070 0.000 0.449 34 M N -4.882 114.567 119.600 -0.251 0.000 2.419 34 M HA -0.070 4.264 4.480 -0.244 0.000 0.264 34 M C 0.393 176.629 176.300 -0.107 0.000 1.082 34 M CA 0.506 55.672 55.300 -0.223 0.000 1.119 34 M CB 0.435 32.886 32.600 -0.249 0.000 1.398 34 M HN -0.173 7.857 8.290 -0.270 0.098 0.453 35 G N -1.026 107.730 108.800 -0.074 0.000 2.325 35 G HA2 -0.320 3.702 3.960 -0.036 0.000 0.248 35 G HA3 -0.320 3.616 3.960 -0.040 0.000 0.248 35 G C -0.563 174.325 174.900 -0.021 0.000 1.108 35 G CA 0.095 45.170 45.100 -0.041 0.000 0.881 35 G HN -0.241 7.846 8.290 -0.079 0.156 0.494 36 Q N -4.093 115.701 119.800 -0.009 0.000 2.570 36 Q HA 0.097 4.441 4.340 0.007 0.000 0.222 36 Q C -0.313 175.697 176.000 0.016 0.000 0.769 36 Q CA -0.092 55.717 55.803 0.010 0.000 0.934 36 Q CB 2.514 31.269 28.738 0.028 0.000 1.309 36 Q HN 0.595 8.748 8.270 -0.014 0.108 0.565 37 L N 3.430 124.667 121.223 0.023 0.000 2.615 37 L HA -0.135 4.220 4.340 0.025 0.000 0.271 37 L C -0.344 176.533 176.870 0.012 0.000 1.183 37 L CA 0.721 55.575 54.840 0.023 0.000 0.933 37 L CB -0.050 42.030 42.059 0.034 0.000 1.199 37 L HN -0.559 7.541 8.230 0.024 0.145 0.487 38 K N 7.162 127.568 120.400 0.010 0.000 2.896 38 K HA 0.093 4.415 4.320 0.003 0.000 0.210 38 K C -1.532 175.072 176.600 0.007 0.000 1.116 38 K CA -0.461 55.829 56.287 0.006 0.000 1.050 38 K CB 0.463 32.966 32.500 0.004 0.000 0.812 38 K HN 0.219 8.476 8.250 0.013 0.000 0.462 39 N N -0.142 118.563 118.700 0.008 0.000 2.581 39 N HA 0.217 4.961 4.740 0.006 0.000 0.279 39 N C -0.117 175.398 175.510 0.008 0.000 1.124 39 N CA 0.016 53.071 53.050 0.007 0.000 0.833 39 N CB 1.744 40.236 38.487 0.008 0.000 1.338 39 N HN -0.495 7.832 8.380 0.010 0.059 0.533 40 T N 1.387 115.945 114.554 0.006 0.000 2.881 40 T HA -0.326 4.029 4.350 0.008 0.000 0.270 40 T C 1.456 176.160 174.700 0.007 0.000 1.068 40 T CA 2.557 64.661 62.100 0.006 0.000 1.131 40 T CB 0.027 68.897 68.868 0.004 0.000 0.871 40 T HN 0.257 8.499 8.240 0.004 0.000 0.479 41 S N 2.058 117.762 115.700 0.006 0.000 2.489 41 S HA -0.106 4.368 4.470 0.006 0.000 0.228 41 S C 1.294 175.898 174.600 0.007 0.000 0.995 41 S CA 2.287 60.490 58.200 0.006 0.000 0.934 41 S CB -0.152 63.051 63.200 0.005 0.000 0.771 41 S HN -0.132 8.427 8.310 0.006 -0.246 0.522 42 L N 2.646 123.874 121.223 0.008 0.000 2.005 42 L HA -0.236 4.110 4.340 0.008 0.000 0.207 42 L C 1.152 178.028 176.870 0.010 0.000 1.072 42 L CA 3.065 57.911 54.840 0.009 0.000 0.744 42 L CB -0.319 41.746 42.059 0.010 0.000 0.895 42 L HN -0.718 7.457 8.230 0.008 0.059 0.433 43 I N -0.181 120.396 120.570 0.012 0.000 2.151 43 I HA -0.514 3.665 4.170 0.014 0.000 0.243 43 I C 1.709 177.832 176.117 0.010 0.000 1.080 43 I CA 3.345 64.653 61.300 0.013 0.000 1.339 43 I CB -1.402 36.607 38.000 0.015 0.000 1.039 43 I HN -0.630 7.523 8.210 0.012 0.065 0.409 44 K N -0.065 120.341 120.400 0.009 0.000 2.044 44 K HA -0.280 4.045 4.320 0.007 0.000 0.210 44 K C 2.498 179.102 176.600 0.007 0.000 1.049 44 K CA 2.872 59.163 56.287 0.007 0.000 0.927 44 K CB -0.784 31.720 32.500 0.006 0.000 0.713 44 K HN -0.309 7.946 8.250 0.008 0.000 0.443 45 L N -3.080 118.147 121.223 0.007 0.000 2.217 45 L HA -0.197 4.147 4.340 0.007 0.000 0.211 45 L C 2.046 178.920 176.870 0.007 0.000 1.107 45 L CA 2.550 57.394 54.840 0.007 0.000 0.783 45 L CB -0.449 41.614 42.059 0.008 0.000 0.919 45 L HN -0.462 7.679 8.230 0.008 0.094 0.442 46 T N 2.405 116.963 114.554 0.008 0.000 2.701 46 T HA -0.416 3.937 4.350 0.005 0.000 0.263 46 T C 1.980 176.684 174.700 0.006 0.000 1.040 46 T CA 4.847 66.951 62.100 0.006 0.000 1.147 46 T CB -0.263 68.610 68.868 0.008 0.000 0.865 46 T HN 0.301 8.415 8.240 0.008 0.131 0.426 47 K N 1.200 121.604 120.400 0.007 0.000 2.044 47 K HA -0.347 3.977 4.320 0.006 0.000 0.210 47 K C 2.431 179.034 176.600 0.006 0.000 1.049 47 K CA 3.240 59.531 56.287 0.007 0.000 0.927 47 K CB -0.456 32.048 32.500 0.008 0.000 0.713 47 K HN 0.409 8.555 8.250 0.008 0.109 0.443 48 R N -1.522 118.982 120.500 0.006 0.000 2.083 48 R HA -0.359 3.985 4.340 0.006 0.000 0.237 48 R C 2.108 178.412 176.300 0.007 0.000 1.137 48 R CA 3.317 59.421 56.100 0.007 0.000 0.951 48 R CB -0.603 29.701 30.300 0.007 0.000 0.851 48 R HN -0.187 8.087 8.270 0.007 0.000 0.434 49 D N 0.437 120.841 120.400 0.007 0.000 2.162 49 D HA -0.101 4.545 4.640 0.009 0.000 0.203 49 D C 2.421 178.723 176.300 0.003 0.000 0.967 49 D CA 3.754 57.758 54.000 0.007 0.000 0.840 49 D CB -0.202 40.602 40.800 0.007 0.000 0.972 49 D HN -0.670 7.704 8.370 0.007 0.000 0.482 50 I N 0.872 121.443 120.570 0.001 0.000 2.163 50 I HA -0.562 3.605 4.170 -0.006 0.000 0.243 50 I C 1.466 177.583 176.117 0.000 0.000 1.085 50 I CA 4.469 65.768 61.300 -0.002 0.000 1.347 50 I CB -0.084 37.915 38.000 -0.001 0.000 1.044 50 I HN 0.491 8.516 8.210 0.003 0.187 0.408 51 A N -1.141 121.681 122.820 0.003 0.000 1.902 51 A HA -0.349 3.973 4.320 0.003 0.000 0.217 51 A C 1.709 179.296 177.584 0.005 0.000 1.181 51 A CA 3.494 55.533 52.037 0.004 0.000 0.623 51 A CB -0.693 18.310 19.000 0.005 0.000 0.818 51 A HN 0.236 8.389 8.150 0.004 0.000 0.443 52 R N -1.060 119.444 120.500 0.007 0.000 2.088 52 R HA -0.310 4.036 4.340 0.010 0.000 0.232 52 R C 2.286 178.592 176.300 0.010 0.000 1.136 52 R CA 2.364 58.470 56.100 0.010 0.000 0.926 52 R CB -1.025 29.282 30.300 0.012 0.000 0.837 52 R HN -0.352 7.854 8.270 0.007 0.068 0.429 53 I N 0.576 121.150 120.570 0.008 0.000 2.091 53 I HA -0.581 3.595 4.170 0.011 0.000 0.239 53 I C 1.805 177.921 176.117 -0.002 0.000 1.061 53 I CA 4.480 65.782 61.300 0.003 0.000 1.317 53 I CB -0.099 37.896 38.000 -0.008 0.000 1.031 53 I HN 0.413 8.526 8.210 0.007 0.102 0.401 54 K N -1.863 118.534 120.400 -0.005 0.000 2.147 54 K HA -0.310 4.004 4.320 -0.010 0.000 0.205 54 K C 2.314 178.914 176.600 -0.001 0.000 1.049 54 K CA 2.939 59.223 56.287 -0.006 0.000 0.936 54 K CB -1.031 31.465 32.500 -0.007 0.000 0.722 54 K HN 0.367 8.499 8.250 -0.004 0.116 0.446 55 T N 2.772 117.328 114.554 0.003 0.000 2.788 55 T HA -0.369 3.984 4.350 0.004 0.000 0.268 55 T C 1.136 175.841 174.700 0.008 0.000 1.044 55 T CA 4.713 66.817 62.100 0.005 0.000 1.139 55 T CB -0.054 68.818 68.868 0.006 0.000 0.867 55 T HN -0.308 7.929 8.240 0.003 0.005 0.454 56 I N 1.376 121.953 120.570 0.011 0.000 2.151 56 I HA -0.483 3.698 4.170 0.018 0.000 0.243 56 I C 1.768 177.893 176.117 0.014 0.000 1.080 56 I CA 3.367 64.677 61.300 0.017 0.000 1.339 56 I CB -0.817 37.200 38.000 0.027 0.000 1.039 56 I HN -0.388 7.715 8.210 0.011 0.113 0.409 57 L N -0.747 120.481 121.223 0.007 0.000 1.970 57 L HA -0.384 3.960 4.340 0.007 0.000 0.212 57 L C 2.423 179.296 176.870 0.004 0.000 1.071 57 L CA 3.320 58.163 54.840 0.004 0.000 0.751 57 L CB -0.688 41.368 42.059 -0.004 0.000 0.889 57 L HN -0.544 7.688 8.230 0.004 0.000 0.432 58 R N -0.541 119.961 120.500 0.003 0.000 2.112 58 R HA -0.389 4.150 4.340 0.002 -0.198 0.242 58 R C 2.351 178.654 176.300 0.005 0.000 1.137 58 R CA 2.630 58.732 56.100 0.003 0.000 0.944 58 R CB -0.852 29.450 30.300 0.003 0.000 0.857 58 R HN -0.220 8.052 8.270 0.002 0.000 0.435 59 E N -3.285 116.919 120.200 0.007 0.000 2.333 59 E HA -0.243 4.111 4.350 0.007 0.000 0.198 59 E C 2.622 179.227 176.600 0.009 0.000 1.007 59 E CA 2.600 59.005 56.400 0.008 0.000 0.845 59 E CB -0.516 29.190 29.700 0.010 0.000 0.766 59 E HN 0.313 8.567 8.360 0.008 0.110 0.507 60 R N -2.453 118.053 120.500 0.010 0.000 2.140 60 R HA -0.119 4.228 4.340 0.010 0.000 0.213 60 R C 1.250 177.555 176.300 0.007 0.000 1.059 60 R CA 2.146 58.252 56.100 0.010 0.000 1.000 60 R CB 0.069 30.377 30.300 0.013 0.000 0.910 60 R HN -0.060 8.034 8.270 0.009 0.182 0.455 61 E N -1.221 118.982 120.200 0.005 0.000 2.038 61 E HA -0.235 4.117 4.350 0.004 0.000 0.195 61 E C 1.890 178.493 176.600 0.004 0.000 1.000 61 E CA 2.188 58.591 56.400 0.004 0.000 0.803 61 E CB -0.112 29.590 29.700 0.003 0.000 0.750 61 E HN -0.565 7.685 8.360 0.006 0.114 0.448 62 L N -4.766 116.459 121.223 0.004 0.000 2.492 62 L HA 0.086 4.428 4.340 0.003 0.000 0.223 62 L C 1.029 177.902 176.870 0.004 0.000 1.132 62 L CA -0.651 54.191 54.840 0.004 0.000 0.850 62 L CB -0.710 41.351 42.059 0.003 0.000 0.966 62 L HN -0.626 7.606 8.230 0.004 0.000 0.454 63 G N -0.631 108.172 108.800 0.005 0.000 2.370 63 G HA2 -0.305 3.659 3.960 0.007 0.000 0.295 63 G HA3 -0.305 3.658 3.960 0.005 0.000 0.295 63 G C 0.524 175.427 174.900 0.005 0.000 1.045 63 G CA 0.570 45.674 45.100 0.006 0.000 1.199 63 G HN -0.327 7.776 8.290 0.006 0.190 0.513 64 I N -0.603 119.970 120.570 0.006 0.000 2.716 64 I HA -0.116 4.057 4.170 0.005 0.000 0.259 64 I C 0.137 176.258 176.117 0.006 0.000 1.172 64 I CA 0.805 62.108 61.300 0.006 0.000 1.478 64 I CB -0.049 37.955 38.000 0.006 0.000 1.104 64 I HN 0.507 8.608 8.210 0.007 0.112 0.439 65 R N -2.048 118.456 120.500 0.008 0.000 2.638 65 R HA 0.343 4.687 4.340 0.007 0.000 0.261 65 R C -0.897 175.408 176.300 0.009 0.000 1.515 65 R CA -2.044 54.061 56.100 0.008 0.000 1.623 65 R CB -1.455 28.850 30.300 0.010 0.000 1.347 65 R HN -0.735 7.510 8.270 0.008 0.030 0.705 66 R N 0.000 120.504 120.500 0.007 0.000 2.786 66 R HA 0.000 4.345 4.340 0.009 0.000 0.208 66 R CA 0.000 56.104 56.100 0.007 0.000 0.921 66 R CB 0.000 30.303 30.300 0.006 0.000 0.687 66 R HN 0.000 8.274 8.270 0.006 0.000 0.535