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 1lnx_1_E DATA FIRST_RESID 8 DATA SEQUENCE CFATLGATLQ DSIGKQVLVK LRDSHEIRGI LRSFDQHVNL LLEDAEEIID DATA SEQUENCE GNVYKRGTMV VRGENVLFIS PVP 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 8 C HA 0.000 nan 4.460 nan 0.000 0.000 8 C C 0.000 174.993 174.990 0.005 0.000 0.000 8 C CA 0.000 58.944 59.018 -0.123 0.000 0.000 8 C CB 0.000 27.739 27.740 -0.002 0.000 0.000 9 F N -0.778 119.173 119.950 0.003 0.000 2.654 9 F HA 0.900 5.427 4.527 0.000 0.000 0.308 9 F C 0.036 175.838 175.800 0.003 0.000 1.108 9 F CA -0.762 57.241 58.000 0.004 0.000 0.957 9 F CB 0.255 39.259 39.000 0.006 0.000 1.309 9 F HN 0.252 8.552 8.300 -0.000 0.000 0.446 10 A N 0.767 123.718 122.820 0.218 0.000 2.462 10 A HA 0.473 4.793 4.320 0.000 0.000 0.243 10 A C 0.861 178.578 177.584 0.220 0.000 1.076 10 A CA 0.305 52.417 52.037 0.126 0.000 0.773 10 A CB -0.052 19.005 19.000 0.096 0.000 1.010 10 A HN 1.205 9.355 8.150 -0.000 0.000 0.493 11 T N 0.417 115.035 114.554 0.107 0.000 3.134 11 T HA 0.241 4.592 4.350 0.000 0.000 0.260 11 T C 0.999 175.746 174.700 0.077 0.000 1.027 11 T CA -0.023 62.158 62.100 0.135 0.000 0.913 11 T CB -0.352 68.551 68.868 0.058 0.000 1.046 11 T HN 0.291 8.531 8.240 -0.000 0.000 0.553 12 L N 1.903 123.157 121.223 0.052 0.000 2.017 12 L HA 0.229 4.569 4.340 0.000 0.000 0.208 12 L C 2.848 179.707 176.870 -0.018 0.000 1.073 12 L CA 2.060 56.903 54.840 0.006 0.000 0.745 12 L CB -1.154 40.906 42.059 0.003 0.000 0.894 12 L HN 0.490 8.720 8.230 -0.000 0.000 0.432 13 G N -1.051 107.763 108.800 0.024 0.000 2.418 13 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 13 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 13 G C 1.726 176.656 174.900 0.050 0.000 1.158 13 G CA 0.840 45.960 45.100 0.034 0.000 0.771 13 G HN 0.490 8.780 8.290 -0.000 0.000 0.545 14 A N 0.298 123.164 122.820 0.077 0.000 1.940 14 A HA -0.028 4.292 4.320 0.000 0.000 0.219 14 A C 2.526 180.134 177.584 0.041 0.000 1.176 14 A CA 2.451 54.538 52.037 0.083 0.000 0.631 14 A CB -0.882 18.192 19.000 0.122 0.000 0.814 14 A HN 0.307 8.457 8.150 -0.000 0.000 0.446 15 T N 0.488 115.044 114.554 0.003 0.000 2.746 15 T HA -0.069 4.281 4.350 0.000 0.000 0.267 15 T C 1.798 176.447 174.700 -0.084 0.000 1.039 15 T CA 1.423 63.505 62.100 -0.030 0.000 1.142 15 T CB -0.358 68.487 68.868 -0.039 0.000 0.866 15 T HN 0.385 8.625 8.240 -0.000 0.000 0.444 16 L N 0.667 121.770 121.223 -0.201 0.000 2.056 16 L HA -0.129 4.211 4.340 0.000 0.000 0.207 16 L C 2.910 179.667 176.870 -0.189 0.000 1.078 16 L CA 1.341 55.927 54.840 -0.422 0.000 0.749 16 L CB -0.628 40.762 42.059 -1.115 0.000 0.901 16 L HN 0.316 8.546 8.230 -0.000 0.000 0.433 17 Q N -0.063 119.765 119.800 0.047 0.000 2.061 17 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 17 Q C 1.641 177.721 176.000 0.134 0.000 0.984 17 Q CA 1.647 57.608 55.803 0.264 0.000 0.846 17 Q CB -0.102 28.769 28.738 0.221 0.000 0.902 17 Q HN 0.446 8.716 8.270 -0.000 0.000 0.421 18 D N -0.357 120.082 120.400 0.066 0.000 2.350 18 D HA -0.045 4.595 4.640 0.000 0.000 0.216 18 D C 1.043 177.363 176.300 0.034 0.000 0.968 18 D CA 0.661 54.688 54.000 0.045 0.000 0.894 18 D CB 0.081 40.898 40.800 0.029 0.000 0.909 18 D HN 0.053 8.423 8.370 -0.000 0.000 0.520 19 S N -0.019 115.695 115.700 0.025 0.000 2.556 19 S HA 0.101 4.571 4.470 0.000 0.000 0.216 19 S C 0.856 175.486 174.600 0.050 0.000 0.970 19 S CA -0.428 57.783 58.200 0.018 0.000 0.912 19 S CB 0.762 63.950 63.200 -0.019 0.000 0.790 19 S HN 0.132 8.442 8.310 -0.000 0.000 0.504 20 I N 2.339 122.962 120.570 0.087 0.000 2.683 20 I HA 0.119 4.289 4.170 0.000 0.000 0.286 20 I C 1.621 177.776 176.117 0.064 0.000 1.175 20 I CA 1.078 62.440 61.300 0.103 0.000 1.429 20 I CB -0.570 37.503 38.000 0.121 0.000 1.371 20 I HN 0.460 8.670 8.210 -0.000 0.000 0.569 21 G N 6.034 114.868 108.800 0.057 0.000 2.199 21 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 21 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 21 G C 0.409 175.329 174.900 0.034 0.000 0.982 21 G CA -0.179 44.945 45.100 0.041 0.000 0.632 21 G HN 0.563 8.853 8.290 -0.000 0.000 0.529 22 K N 0.224 120.645 120.400 0.035 0.000 2.123 22 K HA 0.557 4.877 4.320 0.000 0.000 0.248 22 K C 0.166 176.784 176.600 0.029 0.000 0.969 22 K CA -0.743 55.561 56.287 0.028 0.000 0.882 22 K CB 1.477 33.991 32.500 0.023 0.000 1.080 22 K HN 0.221 8.471 8.250 -0.000 0.000 0.441 23 Q N 1.751 121.566 119.800 0.026 0.000 2.314 23 Q HA 0.254 4.594 4.340 0.000 0.000 0.258 23 Q C -0.791 175.228 176.000 0.032 0.000 0.954 23 Q CA -0.532 55.289 55.803 0.029 0.000 0.890 23 Q CB 0.976 29.730 28.738 0.026 0.000 1.210 23 Q HN 0.489 8.759 8.270 -0.000 0.000 0.410 24 V N 1.600 121.537 119.914 0.039 0.000 2.962 24 V HA 0.648 4.768 4.120 0.000 0.000 0.313 24 V C -1.229 174.903 176.094 0.064 0.000 1.099 24 V CA -1.267 61.062 62.300 0.049 0.000 0.971 24 V CB 1.680 33.529 31.823 0.044 0.000 1.028 24 V HN 0.722 8.912 8.190 -0.000 0.000 0.430 25 L N 3.459 124.741 121.223 0.098 0.000 2.307 25 L HA 0.863 5.203 4.340 0.000 0.000 0.284 25 L C -0.666 176.286 176.870 0.136 0.000 1.023 25 L CA -0.084 54.831 54.840 0.124 0.000 0.810 25 L CB 1.528 43.701 42.059 0.189 0.000 1.231 25 L HN 0.659 8.889 8.230 -0.000 0.000 0.423 26 V N 5.055 124.986 119.914 0.028 0.000 2.531 26 V HA 0.545 4.665 4.120 0.000 0.000 0.301 26 V C -0.303 175.653 176.094 -0.231 0.000 1.034 26 V CA -0.833 61.419 62.300 -0.080 0.000 0.865 26 V CB 1.700 33.501 31.823 -0.037 0.000 0.995 26 V HN 0.708 8.898 8.190 -0.000 0.000 0.424 27 K N 4.642 124.708 120.400 -0.557 0.000 2.259 27 K HA 0.820 5.140 4.320 0.000 0.000 0.252 27 K C -1.266 175.138 176.600 -0.327 0.000 0.936 27 K CA -0.660 55.328 56.287 -0.499 0.000 0.810 27 K CB 2.457 34.468 32.500 -0.816 0.000 1.143 27 K HN 0.473 8.723 8.250 -0.000 0.000 0.427 28 L N 1.245 122.386 121.223 -0.136 0.000 2.256 28 L HA 0.566 4.906 4.340 0.000 0.000 0.261 28 L C 0.319 177.190 176.870 0.001 0.000 1.022 28 L CA -1.517 53.290 54.840 -0.055 0.000 0.828 28 L CB 0.925 42.978 42.059 -0.010 0.000 1.374 28 L HN 0.372 8.602 8.230 -0.000 0.000 0.436 29 R N 0.658 121.171 120.500 0.021 0.000 2.811 29 R HA 0.017 4.357 4.340 0.000 0.000 0.265 29 R C -0.517 175.852 176.300 0.115 0.000 1.026 29 R CA 0.165 56.290 56.100 0.042 0.000 1.142 29 R CB -0.282 30.038 30.300 0.032 0.000 1.027 29 R HN 0.691 8.961 8.270 -0.000 0.000 0.465 30 D N -0.085 120.355 120.400 0.066 0.000 2.800 30 D HA -0.156 4.484 4.640 0.000 0.000 0.232 30 D C -0.643 175.601 176.300 -0.093 0.000 1.137 30 D CA 1.236 55.262 54.000 0.043 0.000 0.718 30 D CB -1.419 39.464 40.800 0.139 0.000 1.084 30 D HN 0.599 8.969 8.370 -0.000 0.000 0.432 31 S N -1.348 114.303 115.700 -0.083 0.000 3.641 31 S HA -0.269 4.201 4.470 0.000 0.000 0.346 31 S C 0.265 174.721 174.600 -0.239 0.000 1.074 31 S CA 0.716 58.831 58.200 -0.142 0.000 1.026 31 S CB -1.195 61.920 63.200 -0.141 0.000 0.908 31 S HN 0.570 8.880 8.310 -0.000 0.000 0.479 32 H N 1.247 120.290 119.070 -0.045 0.000 2.487 32 H HA 0.547 5.104 4.556 0.000 0.000 0.333 32 H C 0.432 175.721 175.328 -0.066 0.000 1.114 32 H CA -0.109 55.915 56.048 -0.040 0.000 1.310 32 H CB 1.067 30.805 29.762 -0.039 0.000 1.462 32 H HN 0.530 8.810 8.280 -0.000 0.000 0.516 33 E N 3.509 123.746 120.200 0.061 0.000 2.241 33 E HA 0.430 4.780 4.350 0.000 0.000 0.263 33 E C -1.309 175.316 176.600 0.042 0.000 0.882 33 E CA -0.452 55.955 56.400 0.012 0.000 0.769 33 E CB 1.209 30.913 29.700 0.007 0.000 1.185 33 E HN 0.485 8.845 8.360 -0.000 0.000 0.415 34 I N 3.245 123.828 120.570 0.020 0.000 2.730 34 I HA 0.533 4.703 4.170 0.000 0.000 0.298 34 I C -0.454 175.681 176.117 0.031 0.000 1.089 34 I CA -0.898 60.422 61.300 0.034 0.000 1.041 34 I CB 2.249 40.265 38.000 0.026 0.000 1.235 34 I HN 0.403 8.613 8.210 -0.000 0.000 0.423 35 R N 2.682 123.204 120.500 0.037 0.000 2.686 35 R HA 0.843 5.183 4.340 0.000 0.000 0.283 35 R C -0.675 175.646 176.300 0.035 0.000 0.978 35 R CA -0.915 55.208 56.100 0.038 0.000 0.897 35 R CB 2.476 32.798 30.300 0.037 0.000 1.192 35 R HN 0.876 9.146 8.270 -0.000 0.000 0.457 36 G N 1.664 110.485 108.800 0.035 0.000 2.506 36 G HA2 0.349 4.309 3.960 0.000 0.000 0.292 36 G HA3 0.349 4.309 3.960 0.000 0.000 0.292 36 G C -1.294 173.627 174.900 0.035 0.000 1.425 36 G CA -0.863 44.257 45.100 0.033 0.000 0.788 36 G HN 0.375 8.665 8.290 -0.000 0.000 0.490 37 I N 0.955 121.545 120.570 0.034 0.000 2.352 37 I HA 0.225 4.395 4.170 0.000 0.000 0.290 37 I C 0.001 176.145 176.117 0.045 0.000 1.036 37 I CA -0.538 60.784 61.300 0.036 0.000 1.336 37 I CB 1.462 39.481 38.000 0.032 0.000 1.407 37 I HN 0.309 8.519 8.210 -0.000 0.000 0.497 38 L N 8.453 129.707 121.223 0.052 0.000 2.433 38 L HA 0.144 4.484 4.340 0.000 0.000 0.275 38 L C 1.076 177.997 176.870 0.084 0.000 1.128 38 L CA 0.674 55.557 54.840 0.073 0.000 0.875 38 L CB -0.003 42.102 42.059 0.077 0.000 1.171 38 L HN 0.507 8.737 8.230 -0.000 0.000 0.463 39 R N 2.030 122.580 120.500 0.084 0.000 2.250 39 R HA 0.355 4.695 4.340 0.000 0.000 0.194 39 R C 0.100 176.445 176.300 0.076 0.000 0.927 39 R CA 0.229 56.371 56.100 0.069 0.000 1.052 39 R CB 0.250 30.576 30.300 0.043 0.000 1.055 39 R HN 0.666 8.936 8.270 -0.000 0.000 0.537 40 S N -0.641 115.123 115.700 0.107 0.000 2.587 40 S HA 0.640 5.111 4.470 0.000 0.000 0.269 40 S C -1.864 172.833 174.600 0.162 0.000 1.154 40 S CA -0.770 57.462 58.200 0.054 0.000 0.824 40 S CB 1.008 64.201 63.200 -0.012 0.000 1.118 40 S HN 0.125 8.435 8.310 -0.000 0.000 0.462 41 F N 0.677 120.630 119.950 0.006 0.000 2.807 41 F HA 0.797 5.324 4.527 0.000 0.000 0.316 41 F C -1.397 174.402 175.800 -0.002 0.000 1.162 41 F CA -0.898 57.106 58.000 0.007 0.000 0.910 41 F CB 0.483 39.488 39.000 0.008 0.000 1.314 41 F HN 0.592 8.892 8.300 -0.000 0.000 0.454 42 D N -0.394 120.098 120.400 0.154 0.000 2.714 42 D HA 0.187 4.827 4.640 0.000 0.000 0.278 42 D C 0.564 176.939 176.300 0.124 0.000 1.102 42 D CA -0.314 53.692 54.000 0.010 0.000 1.108 42 D CB 0.501 41.304 40.800 0.004 0.000 1.444 42 D HN 0.708 9.078 8.370 -0.000 0.000 0.568 43 Q N -0.518 119.225 119.800 -0.094 0.000 2.364 43 Q HA -0.173 4.168 4.340 0.000 0.000 0.207 43 Q C 0.276 176.123 176.000 -0.256 0.000 0.970 43 Q CA 1.230 56.932 55.803 -0.168 0.000 0.888 43 Q CB -0.480 28.090 28.738 -0.280 0.000 0.951 43 Q HN 0.551 8.821 8.270 -0.000 0.000 0.469 44 H N 0.625 119.748 119.070 0.089 0.000 2.533 44 H HA 0.188 4.744 4.556 0.000 0.000 0.271 44 H C 0.792 176.162 175.328 0.071 0.000 1.000 44 H CA 0.490 56.577 56.048 0.065 0.000 1.149 44 H CB 0.474 30.262 29.762 0.044 0.000 1.375 44 H HN 0.097 8.377 8.280 -0.000 0.000 0.582 45 V N 0.085 120.089 119.914 0.149 0.000 3.444 45 V HA -0.288 3.832 4.120 0.000 0.000 0.197 45 V C 0.346 176.519 176.094 0.132 0.000 0.437 45 V CA 0.642 63.019 62.300 0.127 0.000 1.061 45 V CB -2.246 29.621 31.823 0.072 0.000 1.198 45 V HN 0.528 8.718 8.190 -0.000 0.000 1.198 46 N N 1.285 120.079 118.700 0.157 0.000 2.492 46 N HA 0.592 5.332 4.740 0.000 0.000 0.262 46 N C -0.227 175.364 175.510 0.134 0.000 1.202 46 N CA 0.242 53.362 53.050 0.118 0.000 0.926 46 N CB 1.231 39.784 38.487 0.111 0.000 1.078 46 N HN 0.577 8.957 8.380 -0.000 0.000 0.454 47 L N 1.286 122.568 121.223 0.099 0.000 2.354 47 L HA 0.553 4.893 4.340 0.000 0.000 0.264 47 L C -0.638 176.278 176.870 0.077 0.000 1.008 47 L CA -1.141 53.767 54.840 0.112 0.000 0.819 47 L CB 1.831 43.942 42.059 0.087 0.000 1.339 47 L HN 0.217 8.447 8.230 -0.000 0.000 0.420 48 L N 3.000 124.273 121.223 0.083 0.000 2.325 48 L HA 0.641 4.981 4.340 0.000 0.000 0.281 48 L C -1.194 175.710 176.870 0.057 0.000 1.004 48 L CA -0.003 54.869 54.840 0.054 0.000 0.823 48 L CB 1.293 43.378 42.059 0.042 0.000 1.236 48 L HN 0.433 8.663 8.230 -0.000 0.000 0.415 49 L N 4.146 125.394 121.223 0.042 0.000 2.333 49 L HA 0.647 4.987 4.340 0.000 0.000 0.269 49 L C -0.269 176.620 176.870 0.032 0.000 1.010 49 L CA -0.699 54.165 54.840 0.040 0.000 0.818 49 L CB 2.120 44.200 42.059 0.035 0.000 1.306 49 L HN 0.581 8.811 8.230 -0.000 0.000 0.430 50 E N 0.447 120.666 120.200 0.031 0.000 2.299 50 E HA 0.235 4.585 4.350 0.000 0.000 0.265 50 E C -1.104 175.512 176.600 0.026 0.000 0.911 50 E CA -0.764 55.651 56.400 0.026 0.000 0.789 50 E CB 1.546 31.260 29.700 0.024 0.000 1.246 50 E HN 0.526 8.886 8.360 -0.000 0.000 0.427 51 D N 0.003 120.417 120.400 0.024 0.000 2.751 51 D HA -0.196 4.444 4.640 0.000 0.000 0.233 51 D C -0.552 175.765 176.300 0.027 0.000 1.149 51 D CA 1.129 55.143 54.000 0.024 0.000 0.682 51 D CB -1.301 39.512 40.800 0.022 0.000 1.068 51 D HN 0.483 8.853 8.370 -0.000 0.000 0.429 52 A N 0.596 123.434 122.820 0.030 0.000 2.304 52 A HA 0.555 4.875 4.320 0.000 0.000 0.271 52 A C 0.677 178.286 177.584 0.041 0.000 1.091 52 A CA -0.087 51.970 52.037 0.033 0.000 0.812 52 A CB 0.807 19.825 19.000 0.031 0.000 1.056 52 A HN 0.259 8.409 8.150 -0.000 0.000 0.489 53 E N 0.697 120.925 120.200 0.047 0.000 2.366 53 E HA 0.511 4.861 4.350 0.000 0.000 0.278 53 E C -1.509 175.137 176.600 0.077 0.000 0.923 53 E CA -0.808 55.630 56.400 0.063 0.000 0.761 53 E CB 1.396 31.123 29.700 0.046 0.000 1.231 53 E HN 0.607 8.967 8.360 -0.000 0.000 0.443 54 E N 1.567 121.841 120.200 0.124 0.000 2.216 54 E HA 0.395 4.745 4.350 0.000 0.000 0.279 54 E C -0.787 175.895 176.600 0.137 0.000 0.997 54 E CA -0.837 55.652 56.400 0.149 0.000 0.817 54 E CB 1.551 31.381 29.700 0.217 0.000 1.096 54 E HN 0.326 8.686 8.360 -0.000 0.000 0.393 55 I N 3.796 124.423 120.570 0.095 0.000 2.354 55 I HA 0.292 4.462 4.170 0.000 0.000 0.286 55 I C -0.548 175.611 176.117 0.069 0.000 1.007 55 I CA -0.015 61.315 61.300 0.049 0.000 1.167 55 I CB 0.810 38.826 38.000 0.026 0.000 1.320 55 I HN 0.356 8.566 8.210 -0.000 0.000 0.458 56 I N 5.550 126.170 120.570 0.083 0.000 2.476 56 I HA 0.294 4.464 4.170 0.000 0.000 0.281 56 I C -0.673 175.480 176.117 0.059 0.000 1.040 56 I CA -0.571 60.787 61.300 0.096 0.000 1.094 56 I CB 1.357 39.485 38.000 0.214 0.000 1.219 56 I HN 0.515 8.725 8.210 -0.000 0.000 0.450 57 D N 5.231 125.644 120.400 0.022 0.000 2.723 57 D HA -0.197 4.443 4.640 0.000 0.000 0.236 57 D C 1.191 177.490 176.300 -0.003 0.000 1.138 57 D CA 1.642 55.648 54.000 0.010 0.000 0.676 57 D CB -0.786 40.026 40.800 0.021 0.000 1.069 57 D HN 1.164 9.534 8.370 -0.000 0.000 0.430 58 G N -0.736 108.055 108.800 -0.015 0.000 2.253 58 G HA2 -0.367 3.593 3.960 0.000 0.000 0.251 58 G HA3 -0.367 3.593 3.960 0.000 0.000 0.251 58 G C 0.282 175.136 174.900 -0.076 0.000 0.998 58 G CA 0.360 45.440 45.100 -0.034 0.000 0.621 58 G HN 0.523 8.813 8.290 -0.000 0.000 0.524 59 N N -0.362 118.276 118.700 -0.103 0.000 2.525 59 N HA 0.513 5.253 4.740 0.000 0.000 0.271 59 N C -0.370 174.930 175.510 -0.350 0.000 1.194 59 N CA 0.079 52.967 53.050 -0.271 0.000 0.964 59 N CB 1.902 40.179 38.487 -0.350 0.000 1.126 59 N HN 0.163 8.543 8.380 -0.000 0.000 0.452 60 V N 2.546 122.177 119.914 -0.470 0.000 2.376 60 V HA 0.274 4.394 4.120 0.000 0.000 0.287 60 V C -1.288 174.555 176.094 -0.418 0.000 1.015 60 V CA -0.661 61.448 62.300 -0.318 0.000 0.834 60 V CB 0.073 31.806 31.823 -0.149 0.000 1.001 60 V HN 0.592 8.782 8.190 -0.000 0.000 0.428 61 Y N 3.877 124.186 120.300 0.014 0.000 2.356 61 Y HA 0.471 5.022 4.550 0.000 0.000 0.334 61 Y C 0.715 176.623 175.900 0.013 0.000 0.958 61 Y CA -1.031 57.077 58.100 0.013 0.000 1.196 61 Y CB 1.195 39.665 38.460 0.016 0.000 1.137 61 Y HN 0.381 8.661 8.280 -0.000 0.000 0.485 62 K N 3.664 124.140 120.400 0.127 0.000 2.412 62 K HA 0.183 4.503 4.320 0.000 0.000 0.281 62 K C 0.469 177.119 176.600 0.083 0.000 1.027 62 K CA -0.087 56.248 56.287 0.081 0.000 0.989 62 K CB 1.151 33.681 32.500 0.050 0.000 0.935 62 K HN 0.727 8.977 8.250 -0.000 0.000 0.475 63 R N 1.066 121.603 120.500 0.063 0.000 2.412 63 R HA 0.149 4.489 4.340 0.000 0.000 0.212 63 R C 1.221 177.540 176.300 0.032 0.000 0.878 63 R CA 0.620 56.748 56.100 0.046 0.000 1.022 63 R CB 0.130 30.455 30.300 0.041 0.000 1.265 63 R HN 0.971 9.241 8.270 -0.000 0.000 0.620 64 G N 0.713 109.531 108.800 0.031 0.000 2.596 64 G HA2 -0.296 3.664 3.960 0.000 0.000 0.258 64 G HA3 -0.296 3.664 3.960 0.000 0.000 0.258 64 G C -0.317 174.596 174.900 0.021 0.000 1.207 64 G CA 0.122 45.236 45.100 0.024 0.000 0.954 64 G HN 0.200 8.490 8.290 -0.000 0.000 0.551 65 T N 1.995 116.559 114.554 0.017 0.000 2.832 65 T HA 0.563 4.913 4.350 0.000 0.000 0.296 65 T C 0.246 174.954 174.700 0.013 0.000 0.968 65 T CA 0.928 63.038 62.100 0.016 0.000 1.107 65 T CB 0.959 69.835 68.868 0.012 0.000 0.916 65 T HN 0.657 8.897 8.240 -0.000 0.000 0.517 66 M N 3.587 123.196 119.600 0.015 0.000 2.324 66 M HA 0.484 4.964 4.480 0.000 0.000 0.288 66 M C -1.844 174.464 176.300 0.012 0.000 1.097 66 M CA -0.767 54.539 55.300 0.010 0.000 0.928 66 M CB 1.695 34.302 32.600 0.011 0.000 1.648 66 M HN 0.307 8.597 8.290 -0.000 0.000 0.460 67 V N 5.266 125.183 119.914 0.006 0.000 2.370 67 V HA 0.486 4.606 4.120 0.000 0.000 0.283 67 V C -0.627 175.468 176.094 0.002 0.000 1.023 67 V CA -0.544 61.762 62.300 0.010 0.000 0.857 67 V CB 1.663 33.490 31.823 0.007 0.000 0.985 67 V HN 0.659 8.849 8.190 -0.000 0.000 0.443 68 V N 6.128 126.048 119.914 0.011 0.000 2.417 68 V HA 0.471 4.591 4.120 0.000 0.000 0.291 68 V C 0.316 176.417 176.094 0.011 0.000 1.024 68 V CA -0.944 61.355 62.300 -0.000 0.000 0.861 68 V CB 1.730 33.553 31.823 0.001 0.000 0.985 68 V HN 0.770 8.960 8.190 -0.000 0.000 0.436 69 R N 2.785 123.283 120.500 -0.003 0.000 2.401 69 R HA 0.241 4.581 4.340 0.000 0.000 0.299 69 R C 1.491 177.802 176.300 0.018 0.000 1.064 69 R CA 0.367 56.472 56.100 0.008 0.000 1.000 69 R CB 0.885 31.179 30.300 -0.009 0.000 0.973 69 R HN 0.982 9.252 8.270 -0.000 0.000 0.438 70 G N 2.449 111.278 108.800 0.047 0.000 2.448 70 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 70 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 70 G C 1.154 176.079 174.900 0.041 0.000 1.127 70 G CA 0.682 45.817 45.100 0.057 0.000 0.766 70 G HN 0.816 9.106 8.290 -0.000 0.000 0.552 71 E N 0.865 121.083 120.200 0.029 0.000 2.160 71 E HA -0.177 4.173 4.350 0.000 0.000 0.195 71 E C 1.685 178.291 176.600 0.009 0.000 0.991 71 E CA 1.462 57.873 56.400 0.018 0.000 0.810 71 E CB -0.320 29.381 29.700 0.001 0.000 0.742 71 E HN 0.577 8.937 8.360 -0.000 0.000 0.466 72 N N -0.205 118.494 118.700 -0.001 0.000 2.280 72 N HA 0.096 4.836 4.740 0.000 0.000 0.192 72 N C -0.859 174.641 175.510 -0.015 0.000 1.109 72 N CA -0.237 52.808 53.050 -0.008 0.000 0.855 72 N CB 1.142 39.617 38.487 -0.019 0.000 0.974 72 N HN -0.077 8.303 8.380 -0.000 0.000 0.482 73 V N 1.720 121.627 119.914 -0.012 0.000 2.572 73 V HA 0.020 4.140 4.120 0.000 0.000 0.291 73 V C 1.279 177.358 176.094 -0.025 0.000 1.039 73 V CA 0.220 62.503 62.300 -0.029 0.000 1.055 73 V CB 1.112 32.931 31.823 -0.006 0.000 0.969 73 V HN 0.279 8.469 8.190 -0.000 0.000 0.482 74 L N 4.851 126.026 121.223 -0.081 0.000 2.189 74 L HA 0.307 4.647 4.340 0.000 0.000 0.199 74 L C 0.369 177.290 176.870 0.085 0.000 1.074 74 L CA 0.913 55.733 54.840 -0.033 0.000 0.783 74 L CB 0.031 42.020 42.059 -0.115 0.000 0.955 74 L HN 0.730 8.960 8.230 -0.000 0.000 0.460 75 F N -1.669 118.286 119.950 0.010 0.000 2.713 75 F HA 0.689 5.216 4.527 0.000 0.000 0.311 75 F C -1.324 174.473 175.800 -0.005 0.000 1.141 75 F CA -1.835 56.165 58.000 -0.001 0.000 0.939 75 F CB 0.956 39.955 39.000 -0.002 0.000 1.325 75 F HN -0.277 8.023 8.300 -0.000 0.000 0.453 76 I N 2.032 122.842 120.570 0.399 0.000 2.499 76 I HA 0.516 4.686 4.170 0.000 0.000 0.288 76 I C -0.936 175.314 176.117 0.222 0.000 1.048 76 I CA -0.712 60.737 61.300 0.248 0.000 1.062 76 I CB 2.086 40.130 38.000 0.073 0.000 1.238 76 I HN 0.748 8.958 8.210 -0.000 0.000 0.426 77 S N 7.533 123.363 115.700 0.217 0.000 2.756 77 S HA 0.554 5.024 4.470 0.000 0.000 0.303 77 S C -2.715 171.918 174.600 0.055 0.000 1.135 77 S CA -1.451 56.798 58.200 0.081 0.000 1.066 77 S CB 1.390 64.598 63.200 0.014 0.000 1.008 77 S HN 0.190 8.500 8.310 -0.000 0.000 0.482 78 P HA 0.038 4.458 4.420 -0.000 0.000 0.264 78 P C -0.731 176.580 177.300 0.017 0.000 1.193 78 P CA -0.205 62.905 63.100 0.017 0.000 0.763 78 P CB 0.406 32.107 31.700 0.002 0.000 0.810 79 V N 6.778 126.707 119.914 0.024 0.000 2.446 79 V HA 0.066 4.186 4.120 0.000 0.000 0.276 79 V C -1.259 174.842 176.094 0.011 0.000 1.030 79 V CA -0.857 61.456 62.300 0.022 0.000 1.033 79 V CB -0.501 31.338 31.823 0.027 0.000 0.993 79 V HN 0.649 8.839 8.190 -0.000 0.000 0.477 80 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 80 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 80 P CB 0.000 31.696 31.700 -0.007 0.000 0.726