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 1l8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADPEKRKLIQ QQLVLLLHAH KCQRREQANG EVRACSLPHC RTMKNVLNHM DATA SEQUENCE THCQAGKACQ VAHCASSRQI ISHWKNCTRH DCPVCLPLKN ASDKR 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 A HA 0.000 4.323 4.320 0.005 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 D N 0.776 121.176 120.400 0.000 0.000 2.934 2 D HA 0.276 4.915 4.640 -0.001 0.000 0.230 2 D C -1.387 174.910 176.300 -0.005 0.000 1.204 2 D CA -1.567 52.431 54.000 -0.002 0.000 0.873 2 D CB 2.512 43.309 40.800 -0.005 0.000 1.645 2 D HN 0.013 8.382 8.370 -0.000 0.000 0.502 3 P HA -0.152 4.264 4.420 -0.006 0.000 0.217 3 P C 1.102 178.396 177.300 -0.011 0.000 1.150 3 P CA 1.780 64.877 63.100 -0.006 0.000 0.832 3 P CB 0.690 32.388 31.700 -0.004 0.000 0.787 4 E N -1.721 118.472 120.200 -0.011 0.000 2.150 4 E HA -0.396 3.945 4.350 -0.015 0.000 0.193 4 E C 2.238 178.827 176.600 -0.018 0.000 0.985 4 E CA 3.030 59.421 56.400 -0.014 0.000 0.814 4 E CB -0.699 28.993 29.700 -0.013 0.000 0.752 4 E HN 0.097 8.698 8.360 -0.009 -0.246 0.466 5 K N -0.279 120.111 120.400 -0.017 0.000 2.057 5 K HA -0.320 3.987 4.320 -0.022 0.000 0.207 5 K C 2.481 179.066 176.600 -0.024 0.000 1.049 5 K CA 3.317 59.592 56.287 -0.019 0.000 0.931 5 K CB -0.245 32.246 32.500 -0.015 0.000 0.714 5 K HN -0.682 7.738 8.250 -0.013 -0.178 0.440 6 R N -1.015 119.471 120.500 -0.023 0.000 2.083 6 R HA -0.377 3.940 4.340 -0.038 0.000 0.237 6 R C 2.428 178.706 176.300 -0.037 0.000 1.137 6 R CA 3.559 59.640 56.100 -0.031 0.000 0.951 6 R CB -0.261 30.024 30.300 -0.024 0.000 0.851 6 R HN -0.276 7.909 8.270 -0.017 0.075 0.434 7 K N 0.092 120.474 120.400 -0.030 0.000 2.020 7 K HA -0.262 4.189 4.320 -0.034 -0.151 0.212 7 K C 2.647 179.224 176.600 -0.038 0.000 1.050 7 K CA 3.141 59.409 56.287 -0.032 0.000 0.929 7 K CB -0.616 31.869 32.500 -0.025 0.000 0.714 7 K HN -0.239 7.930 8.250 -0.024 0.067 0.443 8 L N -1.572 119.630 121.223 -0.036 0.000 2.012 8 L HA -0.414 3.900 4.340 -0.043 0.000 0.210 8 L C 2.063 178.908 176.870 -0.043 0.000 1.073 8 L CA 3.296 58.112 54.840 -0.040 0.000 0.748 8 L CB -0.250 41.788 42.059 -0.035 0.000 0.891 8 L HN -0.205 8.007 8.230 -0.031 0.000 0.431 9 I N -1.249 119.294 120.570 -0.044 0.000 2.163 9 I HA -0.681 3.464 4.170 -0.041 0.000 0.243 9 I C 1.976 178.052 176.117 -0.069 0.000 1.085 9 I CA 4.227 65.496 61.300 -0.052 0.000 1.347 9 I CB -0.426 37.540 38.000 -0.057 0.000 1.044 9 I HN 0.137 8.323 8.210 -0.040 0.000 0.408 10 Q N -1.089 118.667 119.800 -0.073 0.000 2.045 10 Q HA -0.509 3.768 4.340 -0.105 0.000 0.206 10 Q C 2.469 178.423 176.000 -0.076 0.000 0.991 10 Q CA 3.733 59.487 55.803 -0.082 0.000 0.851 10 Q CB -0.258 28.440 28.738 -0.067 0.000 0.911 10 Q HN 0.290 8.521 8.270 -0.064 0.000 0.418 11 Q N -1.226 118.538 119.800 -0.060 0.000 2.084 11 Q HA -0.334 3.974 4.340 -0.055 0.000 0.202 11 Q C 2.439 178.408 176.000 -0.052 0.000 0.978 11 Q CA 2.874 58.644 55.803 -0.054 0.000 0.844 11 Q CB -1.179 27.529 28.738 -0.049 0.000 0.898 11 Q HN -0.371 7.866 8.270 -0.055 0.000 0.426 12 Q N 0.007 119.779 119.800 -0.047 0.000 2.077 12 Q HA -0.341 3.984 4.340 -0.024 0.000 0.206 12 Q C 2.689 178.669 176.000 -0.033 0.000 0.989 12 Q CA 2.870 58.656 55.803 -0.029 0.000 0.853 12 Q CB -0.556 28.174 28.738 -0.013 0.000 0.907 12 Q HN -0.218 8.022 8.270 -0.049 0.000 0.418 13 L N 0.373 121.560 121.223 -0.061 0.000 1.970 13 L HA -0.477 3.822 4.340 -0.068 0.000 0.212 13 L C 1.976 178.774 176.870 -0.120 0.000 1.071 13 L CA 3.502 58.283 54.840 -0.098 0.000 0.751 13 L CB -0.047 41.926 42.059 -0.144 0.000 0.889 13 L HN 0.051 8.241 8.230 -0.068 0.000 0.432 14 V N -1.152 118.693 119.914 -0.116 0.000 2.287 14 V HA -0.637 3.400 4.120 -0.138 0.000 0.248 14 V C 2.055 178.138 176.094 -0.018 0.000 1.053 14 V CA 4.580 66.826 62.300 -0.091 0.000 1.027 14 V CB -0.181 31.598 31.823 -0.074 0.000 0.646 14 V HN -0.443 7.681 8.190 -0.109 0.000 0.447 15 L N -1.489 119.731 121.223 -0.004 0.000 2.012 15 L HA -0.398 3.975 4.340 0.054 0.000 0.210 15 L C 2.539 179.453 176.870 0.073 0.000 1.073 15 L CA 3.112 57.974 54.840 0.035 0.000 0.748 15 L CB -0.795 41.269 42.059 0.009 0.000 0.891 15 L HN 0.320 8.533 8.230 -0.027 0.000 0.431 16 L N -0.672 120.574 121.223 0.040 0.000 2.012 16 L HA -0.354 4.029 4.340 0.071 0.000 0.210 16 L C 1.734 178.647 176.870 0.072 0.000 1.073 16 L CA 3.058 57.931 54.840 0.056 0.000 0.748 16 L CB -0.361 41.722 42.059 0.040 0.000 0.891 16 L HN 0.067 8.304 8.230 0.011 0.000 0.431 17 L N -2.440 118.798 121.223 0.026 0.000 2.012 17 L HA -0.473 3.906 4.340 0.065 0.000 0.210 17 L C 1.772 178.680 176.870 0.063 0.000 1.073 17 L CA 3.990 58.842 54.840 0.020 0.000 0.748 17 L CB -0.795 41.193 42.059 -0.119 0.000 0.891 17 L HN -0.180 8.039 8.230 -0.018 0.000 0.431 18 H N -0.117 118.953 119.070 -0.001 0.000 2.289 18 H HA -0.533 4.024 4.556 0.001 0.000 0.296 18 H C 1.614 176.958 175.328 0.026 0.000 1.091 18 H CA 4.340 60.392 56.048 0.006 0.000 1.274 18 H CB 0.149 29.909 29.762 -0.002 0.000 1.364 18 H HN 0.137 8.499 8.280 0.137 0.000 0.490 19 A N -1.030 121.917 122.820 0.212 0.000 1.896 19 A HA -0.445 4.008 4.320 0.222 0.000 0.220 19 A C 2.209 179.840 177.584 0.079 0.000 1.206 19 A CA 3.107 55.242 52.037 0.164 0.000 0.647 19 A CB -1.146 17.940 19.000 0.144 0.000 0.828 19 A HN 0.094 8.385 8.150 0.235 0.000 0.455 20 H N -0.102 118.970 119.070 0.004 0.000 2.363 20 H HA -0.232 4.325 4.556 0.001 0.000 0.301 20 H C 2.008 177.307 175.328 -0.048 0.000 1.074 20 H CA 3.222 59.267 56.048 -0.006 0.000 1.354 20 H CB 0.425 30.201 29.762 0.023 0.000 1.397 20 H HN -0.643 7.754 8.280 0.196 0.000 0.516 21 K N -0.106 120.222 120.400 -0.121 0.000 2.020 21 K HA -0.432 3.792 4.320 -0.159 0.000 0.212 21 K C 1.939 178.374 176.600 -0.275 0.000 1.050 21 K CA 3.747 59.916 56.287 -0.196 0.000 0.929 21 K CB -0.132 32.264 32.500 -0.172 0.000 0.714 21 K HN 0.001 8.247 8.250 -0.008 0.000 0.443 22 C N -0.312 118.766 119.300 -0.369 0.000 2.388 22 C HA -0.486 3.810 4.460 -0.273 0.000 0.277 22 C C 1.493 176.381 174.990 -0.169 0.000 1.210 22 C CA 3.960 62.802 59.018 -0.294 0.000 1.743 22 C CB -2.025 25.521 27.740 -0.323 0.000 2.047 22 C HN 0.404 8.357 8.230 -0.463 0.000 0.458 23 Q N 0.157 119.862 119.800 -0.158 0.000 2.014 23 Q HA -0.527 3.765 4.340 -0.080 0.000 0.207 23 Q C 2.058 177.950 176.000 -0.179 0.000 0.993 23 Q CA 3.554 59.275 55.803 -0.137 0.000 0.850 23 Q CB -0.341 28.328 28.738 -0.115 0.000 0.916 23 Q HN -0.495 7.682 8.270 -0.154 0.000 0.417 24 R N -1.249 119.069 120.500 -0.304 0.000 2.097 24 R HA -0.433 3.777 4.340 -0.216 0.000 0.236 24 R C 2.263 178.477 176.300 -0.143 0.000 1.135 24 R CA 3.540 59.484 56.100 -0.261 0.000 0.934 24 R CB -0.146 29.938 30.300 -0.360 0.000 0.846 24 R HN 0.220 8.230 8.270 -0.433 0.000 0.431 25 R N -1.588 118.831 120.500 -0.135 0.000 2.094 25 R HA -0.404 3.893 4.340 -0.071 0.000 0.239 25 R C 2.027 178.287 176.300 -0.067 0.000 1.137 25 R CA 3.593 59.640 56.100 -0.089 0.000 0.943 25 R CB -0.290 29.954 30.300 -0.093 0.000 0.850 25 R HN 0.080 8.245 8.270 -0.174 0.000 0.433 26 E N -1.341 118.817 120.200 -0.070 0.000 2.049 26 E HA -0.318 4.010 4.350 -0.036 0.000 0.198 26 E C 2.108 178.685 176.600 -0.039 0.000 1.007 26 E CA 2.584 58.956 56.400 -0.046 0.000 0.809 26 E CB -0.405 29.270 29.700 -0.042 0.000 0.749 26 E HN -0.178 8.127 8.360 -0.091 0.000 0.450 27 Q N -2.587 117.185 119.800 -0.046 0.000 2.050 27 Q HA -0.246 4.079 4.340 -0.024 0.000 0.202 27 Q C 2.267 178.249 176.000 -0.029 0.000 0.980 27 Q CA 2.166 57.949 55.803 -0.034 0.000 0.840 27 Q CB 0.357 29.072 28.738 -0.038 0.000 0.898 27 Q HN -0.401 7.830 8.270 -0.064 0.000 0.424 28 A N -0.899 121.900 122.820 -0.036 0.000 1.835 28 A HA -0.152 4.156 4.320 -0.021 0.000 0.215 28 A C 0.077 177.649 177.584 -0.021 0.000 1.199 28 A CA 1.616 53.637 52.037 -0.027 0.000 0.615 28 A CB 0.633 19.614 19.000 -0.031 0.000 0.838 28 A HN -0.102 8.018 8.150 -0.050 0.000 0.444 29 N N -2.406 116.281 118.700 -0.023 0.000 2.537 29 N HA 0.056 4.787 4.740 -0.014 0.000 0.281 29 N C -1.774 173.725 175.510 -0.019 0.000 1.097 29 N CA 0.627 53.666 53.050 -0.017 0.000 0.964 29 N CB 1.637 40.116 38.487 -0.014 0.000 1.588 29 N HN -0.113 8.249 8.380 -0.030 0.000 0.511 30 G N 2.882 111.673 108.800 -0.015 0.000 2.646 30 G HA2 0.214 4.166 3.960 -0.013 0.000 0.291 30 G HA3 0.214 4.164 3.960 -0.016 0.000 0.291 30 G C -2.072 172.822 174.900 -0.009 0.000 1.445 30 G CA 0.754 45.846 45.100 -0.014 0.000 0.814 30 G HN -0.030 8.252 8.290 -0.013 0.000 0.495 31 E N -0.058 120.137 120.200 -0.007 0.000 3.952 31 E HA 0.023 4.370 4.350 -0.005 0.000 0.223 31 E C -0.390 176.207 176.600 -0.004 0.000 1.295 31 E CA -0.049 56.348 56.400 -0.005 0.000 1.670 31 E CB 1.023 30.720 29.700 -0.005 0.000 1.588 31 E HN 0.194 8.549 8.360 -0.008 0.000 0.664 32 V N 3.418 123.330 119.914 -0.004 0.000 2.614 32 V HA -0.029 4.090 4.120 -0.002 0.000 0.291 32 V C -0.120 175.973 176.094 -0.001 0.000 1.049 32 V CA -0.105 62.194 62.300 -0.002 0.000 1.038 32 V CB 0.260 32.082 31.823 -0.001 0.000 0.980 32 V HN -0.133 8.055 8.190 -0.004 0.000 0.481 33 R N 4.348 124.849 120.500 0.001 0.000 2.494 33 R HA -0.302 4.195 4.340 0.002 -0.157 0.291 33 R C 0.368 176.674 176.300 0.010 0.000 0.953 33 R CA 0.242 56.345 56.100 0.005 0.000 1.098 33 R CB -0.596 29.709 30.300 0.010 0.000 0.911 33 R HN 0.112 8.382 8.270 0.001 0.000 0.407 34 A N 4.668 127.490 122.820 0.004 0.000 1.972 34 A HA -0.169 4.148 4.320 -0.004 0.000 0.219 34 A C -0.084 177.523 177.584 0.039 0.000 1.169 34 A CA 1.744 53.779 52.037 -0.002 0.000 0.635 34 A CB 0.261 19.238 19.000 -0.038 0.000 0.810 34 A HN 0.551 9.103 8.150 -0.003 -0.403 0.446 35 C N -3.836 115.510 119.300 0.077 0.000 2.679 35 C HA -0.161 4.519 4.460 0.366 0.000 0.417 35 C C 0.717 175.780 174.990 0.121 0.000 1.302 35 C CA 0.133 59.261 59.018 0.182 0.000 1.973 35 C CB -0.500 27.322 27.740 0.136 0.000 2.715 35 C HN 0.173 8.410 8.230 0.049 0.023 0.628 36 S N 2.483 118.250 115.700 0.111 0.000 3.448 36 S HA -0.017 4.456 4.470 0.004 0.000 0.254 36 S C -1.015 173.521 174.600 -0.108 0.000 1.102 36 S CA 0.181 58.384 58.200 0.004 0.000 0.797 36 S CB 0.808 64.031 63.200 0.038 0.000 0.891 36 S HN -0.090 8.315 8.310 0.159 0.000 0.474 37 L N 3.962 125.020 121.223 -0.275 0.000 2.410 37 L HA 0.201 4.425 4.340 -0.194 0.000 0.273 37 L C -0.952 175.775 176.870 -0.239 0.000 1.152 37 L CA -1.820 52.843 54.840 -0.294 0.000 0.855 37 L CB -0.222 41.557 42.059 -0.465 0.000 1.129 37 L HN -0.378 7.580 8.230 -0.453 0.000 0.463 38 P HA -0.184 4.117 4.420 -0.199 0.000 0.215 38 P C 1.768 178.896 177.300 -0.287 0.000 1.157 38 P CA 1.752 64.673 63.100 -0.298 0.000 0.863 38 P CB 0.193 31.644 31.700 -0.416 0.000 0.787 39 H N -1.896 117.123 119.070 -0.084 0.000 2.560 39 H HA -0.077 4.446 4.556 -0.055 0.000 0.283 39 H C 1.815 177.104 175.328 -0.065 0.000 1.028 39 H CA 1.159 57.165 56.048 -0.070 0.000 1.221 39 H CB -1.731 27.992 29.762 -0.065 0.000 1.363 39 H HN 0.393 8.373 8.280 -0.499 0.000 0.594 40 C N 0.864 120.161 119.300 -0.006 0.000 2.376 40 C HA -0.411 4.097 4.460 0.081 0.000 0.275 40 C C 1.625 176.652 174.990 0.062 0.000 1.200 40 C CA 3.369 62.413 59.018 0.043 0.000 1.756 40 C CB -1.145 26.618 27.740 0.038 0.000 2.050 40 C HN -0.273 7.827 8.230 -0.091 0.076 0.460 41 R N -1.303 119.216 120.500 0.032 0.000 2.103 41 R HA -0.426 3.934 4.340 0.035 0.000 0.242 41 R C 2.246 178.554 176.300 0.012 0.000 1.142 41 R CA 3.956 60.070 56.100 0.023 0.000 0.960 41 R CB -0.501 29.803 30.300 0.007 0.000 0.858 41 R HN 0.048 8.323 8.270 0.009 0.000 0.439 42 T N 2.851 117.408 114.554 0.005 0.000 2.652 42 T HA -0.434 3.881 4.350 -0.058 0.000 0.267 42 T C 2.115 176.774 174.700 -0.068 0.000 1.039 42 T CA 4.071 66.145 62.100 -0.043 0.000 1.153 42 T CB -0.371 68.475 68.868 -0.036 0.000 0.863 42 T HN -0.664 7.506 8.240 0.023 0.083 0.428 43 M N 0.339 119.927 119.600 -0.019 0.000 2.159 43 M HA -0.285 4.175 4.480 -0.034 0.000 0.263 43 M C 2.028 178.351 176.300 0.038 0.000 1.063 43 M CA 1.634 56.936 55.300 0.004 0.000 1.110 43 M CB -1.196 31.431 32.600 0.045 0.000 1.374 43 M HN -0.366 7.933 8.290 0.015 0.000 0.411 44 K N -0.114 120.318 120.400 0.053 0.000 2.057 44 K HA -0.459 3.912 4.320 0.086 0.000 0.207 44 K C 2.438 179.076 176.600 0.062 0.000 1.049 44 K CA 4.253 60.580 56.287 0.067 0.000 0.931 44 K CB -0.428 32.110 32.500 0.063 0.000 0.714 44 K HN 0.493 8.696 8.250 0.051 0.077 0.440 45 N N -0.067 118.655 118.700 0.036 0.000 2.084 45 N HA -0.291 4.485 4.740 0.061 0.000 0.190 45 N C 2.244 177.797 175.510 0.071 0.000 1.030 45 N CA 3.558 56.632 53.050 0.041 0.000 0.849 45 N CB 0.161 38.650 38.487 0.003 0.000 1.012 45 N HN -0.363 8.028 8.380 0.018 0.000 0.423 46 V N 1.194 121.127 119.914 0.030 0.000 2.287 46 V HA -0.544 3.642 4.120 0.109 0.000 0.248 46 V C 1.473 177.650 176.094 0.139 0.000 1.053 46 V CA 4.340 66.684 62.300 0.074 0.000 1.027 46 V CB -0.074 31.747 31.823 -0.003 0.000 0.646 46 V HN -0.149 8.028 8.190 -0.022 0.000 0.447 47 L N 0.025 121.310 121.223 0.103 0.000 1.990 47 L HA -0.363 4.029 4.340 0.087 0.000 0.213 47 L C 1.943 178.877 176.870 0.107 0.000 1.072 47 L CA 3.313 58.212 54.840 0.098 0.000 0.755 47 L CB -1.054 41.064 42.059 0.098 0.000 0.889 47 L HN 0.462 8.629 8.230 0.079 0.111 0.432 48 N N -1.604 117.176 118.700 0.134 0.000 2.069 48 N HA -0.412 4.427 4.740 0.164 0.000 0.191 48 N C 2.119 177.783 175.510 0.256 0.000 1.031 48 N CA 3.152 56.312 53.050 0.183 0.000 0.852 48 N CB -0.111 38.477 38.487 0.168 0.000 1.018 48 N HN -0.143 8.310 8.380 0.122 0.000 0.423 49 H N 1.774 120.934 119.070 0.151 0.000 2.290 49 H HA -0.303 4.358 4.556 0.175 0.000 0.298 49 H C 2.201 177.608 175.328 0.131 0.000 1.087 49 H CA 3.943 60.077 56.048 0.144 0.000 1.291 49 H CB 0.161 29.976 29.762 0.088 0.000 1.369 49 H HN -0.278 8.163 8.280 0.269 0.000 0.492 50 M N -1.689 117.939 119.600 0.046 0.000 2.089 50 M HA -0.480 4.011 4.480 0.018 0.000 0.257 50 M C 2.311 178.563 176.300 -0.079 0.000 1.071 50 M CA 4.439 59.742 55.300 0.005 0.000 1.096 50 M CB 0.088 32.726 32.600 0.063 0.000 1.330 50 M HN 0.323 8.727 8.290 0.190 0.000 0.403 51 T N -2.973 111.524 114.554 -0.096 0.000 2.746 51 T HA -0.252 4.013 4.350 -0.141 0.000 0.267 51 T C 1.359 175.895 174.700 -0.274 0.000 1.039 51 T CA 3.458 65.442 62.100 -0.193 0.000 1.142 51 T CB -0.321 68.391 68.868 -0.260 0.000 0.866 51 T HN -0.502 7.711 8.240 -0.045 0.000 0.444 52 H N 0.713 119.709 119.070 -0.124 0.000 2.317 52 H HA -0.042 4.466 4.556 -0.079 0.000 0.304 52 H C 0.548 175.779 175.328 -0.163 0.000 1.067 52 H CA 1.142 57.113 56.048 -0.128 0.000 1.352 52 H CB 0.588 30.277 29.762 -0.121 0.000 1.398 52 H HN -0.548 7.663 8.280 -0.115 0.000 0.510 53 C N 1.477 120.666 119.300 -0.185 0.000 2.657 53 C HA -0.044 4.354 4.460 -0.104 0.000 0.420 53 C C 1.091 176.036 174.990 -0.076 0.000 1.323 53 C CA 0.977 59.883 59.018 -0.187 0.000 1.894 53 C CB -0.028 27.447 27.740 -0.441 0.000 2.681 53 C HN 0.126 8.159 8.230 -0.328 0.000 0.613 54 Q N 3.905 123.690 119.800 -0.024 0.000 2.113 54 Q HA 0.105 4.438 4.340 -0.012 0.000 0.225 54 Q C 0.568 176.576 176.000 0.013 0.000 0.786 54 Q CA 0.227 56.026 55.803 -0.007 0.000 0.989 54 Q CB 0.009 28.743 28.738 -0.006 0.000 1.174 54 Q HN 0.555 8.819 8.270 -0.011 0.000 0.470 55 A N -0.490 122.347 122.820 0.029 0.000 1.930 55 A HA -0.088 4.249 4.320 0.030 0.000 0.217 55 A C 0.800 178.408 177.584 0.040 0.000 1.175 55 A CA 1.542 53.602 52.037 0.039 0.000 0.627 55 A CB 0.372 19.406 19.000 0.056 0.000 0.815 55 A HN -0.581 7.588 8.150 0.032 0.000 0.443 56 G N -1.530 107.300 108.800 0.050 0.000 3.024 56 G HA2 -0.588 3.407 3.960 0.058 0.000 0.339 56 G HA3 -0.588 3.394 3.960 0.036 0.000 0.339 56 G C 1.787 176.713 174.900 0.044 0.000 1.200 56 G CA 1.795 46.923 45.100 0.048 0.000 0.968 56 G HN -0.128 8.197 8.290 0.058 0.000 0.593 57 K N 3.891 124.311 120.400 0.032 0.000 2.074 57 K HA -0.298 4.037 4.320 0.026 0.000 0.209 57 K C 0.951 177.566 176.600 0.025 0.000 1.048 57 K CA 1.701 58.004 56.287 0.026 0.000 0.926 57 K CB -0.415 32.097 32.500 0.020 0.000 0.713 57 K HN 0.067 8.334 8.250 0.029 0.000 0.444 58 A N -3.099 119.738 122.820 0.028 0.000 2.119 58 A HA 0.012 4.345 4.320 0.021 0.000 0.216 58 A C 0.353 177.958 177.584 0.035 0.000 1.152 58 A CA 0.067 52.121 52.037 0.027 0.000 0.708 58 A CB 0.293 19.308 19.000 0.026 0.000 0.805 58 A HN -0.598 7.555 8.150 0.029 0.014 0.460 59 C N -0.404 118.926 119.300 0.050 0.000 2.651 59 C HA -0.099 4.403 4.460 0.069 0.000 0.410 59 C C 0.888 175.899 174.990 0.036 0.000 1.372 59 C CA 0.915 59.973 59.018 0.067 0.000 1.707 59 C CB -0.702 27.111 27.740 0.122 0.000 2.501 59 C HN -0.540 7.566 8.230 0.053 0.155 0.598 60 Q N 6.074 125.886 119.800 0.020 0.000 2.291 60 Q HA -0.181 4.156 4.340 -0.005 0.000 0.205 60 Q C 0.257 176.240 176.000 -0.028 0.000 0.970 60 Q CA 0.799 56.599 55.803 -0.004 0.000 0.876 60 Q CB 0.104 28.839 28.738 -0.005 0.000 0.935 60 Q HN 0.337 8.624 8.270 0.029 0.000 0.455 61 V N 1.379 121.272 119.914 -0.035 0.000 2.458 61 V HA -0.166 3.901 4.120 -0.088 0.000 0.287 61 V C 0.688 176.730 176.094 -0.087 0.000 1.009 61 V CA -0.191 62.064 62.300 -0.074 0.000 1.091 61 V CB -0.292 31.461 31.823 -0.117 0.000 0.960 61 V HN -0.444 7.698 8.190 -0.013 0.039 0.476 62 A N 9.811 132.521 122.820 -0.183 0.000 1.884 62 A HA -0.407 3.829 4.320 -0.139 0.000 0.219 62 A C 1.860 179.333 177.584 -0.184 0.000 1.197 62 A CA 3.501 55.398 52.037 -0.234 0.000 0.637 62 A CB -0.698 18.069 19.000 -0.389 0.000 0.827 62 A HN 0.839 8.866 8.150 -0.205 0.000 0.450 63 H N -2.078 116.980 119.070 -0.019 0.000 2.290 63 H HA -0.364 4.192 4.556 -0.001 0.000 0.298 63 H C 2.295 177.640 175.328 0.028 0.000 1.087 63 H CA 3.928 59.974 56.048 -0.004 0.000 1.291 63 H CB -0.664 29.090 29.762 -0.014 0.000 1.369 63 H HN 0.422 8.340 8.280 -0.604 0.000 0.492 64 C N 0.588 119.982 119.300 0.157 0.000 2.413 64 C HA -0.256 4.338 4.460 0.222 0.000 0.278 64 C C 1.769 176.828 174.990 0.115 0.000 1.224 64 C CA 2.681 61.806 59.018 0.178 0.000 1.732 64 C CB -2.235 25.644 27.740 0.232 0.000 2.050 64 C HN 0.068 8.367 8.230 0.116 0.000 0.463 65 A N -0.250 122.613 122.820 0.071 0.000 1.892 65 A HA -0.377 3.976 4.320 0.054 0.000 0.218 65 A C 2.246 179.857 177.584 0.045 0.000 1.188 65 A CA 3.202 55.267 52.037 0.047 0.000 0.631 65 A CB -0.625 18.386 19.000 0.018 0.000 0.822 65 A HN -0.144 8.039 8.150 0.054 0.000 0.447 66 S N -1.382 114.342 115.700 0.041 0.000 2.335 66 S HA -0.313 4.176 4.470 0.031 0.000 0.217 66 S C 2.318 176.954 174.600 0.060 0.000 1.032 66 S CA 4.064 62.289 58.200 0.040 0.000 0.985 66 S CB -0.137 63.081 63.200 0.029 0.000 0.896 66 S HN -0.256 8.074 8.310 0.033 0.000 0.445 67 S N 2.322 118.070 115.700 0.080 0.000 2.374 67 S HA -0.411 4.103 4.470 0.074 0.000 0.227 67 S C 2.156 176.805 174.600 0.081 0.000 1.037 67 S CA 3.816 62.066 58.200 0.084 0.000 1.024 67 S CB -0.347 62.914 63.200 0.102 0.000 0.861 67 S HN 0.297 8.665 8.310 0.096 0.000 0.456 68 R N 0.496 121.043 120.500 0.079 0.000 2.083 68 R HA -0.364 4.016 4.340 0.066 0.000 0.237 68 R C 2.712 179.057 176.300 0.075 0.000 1.137 68 R CA 3.662 59.803 56.100 0.070 0.000 0.951 68 R CB -0.494 29.842 30.300 0.061 0.000 0.851 68 R HN -0.534 7.786 8.270 0.084 0.000 0.434 69 Q N -0.434 119.410 119.800 0.074 0.000 2.002 69 Q HA -0.220 4.171 4.340 0.085 0.000 0.204 69 Q C 2.573 178.643 176.000 0.117 0.000 0.988 69 Q CA 2.991 58.846 55.803 0.085 0.000 0.843 69 Q CB -0.606 28.173 28.738 0.068 0.000 0.908 69 Q HN -0.522 7.788 8.270 0.067 0.000 0.420 70 I N -3.197 117.431 120.570 0.097 0.000 2.151 70 I HA -0.506 3.722 4.170 0.096 0.000 0.243 70 I C 2.090 178.315 176.117 0.180 0.000 1.080 70 I CA 3.687 65.048 61.300 0.101 0.000 1.339 70 I CB -0.734 37.291 38.000 0.041 0.000 1.039 70 I HN -0.123 8.132 8.210 0.075 0.000 0.409 71 I N 0.391 121.060 120.570 0.166 0.000 2.252 71 I HA -0.450 3.912 4.170 0.320 0.000 0.245 71 I C 2.438 178.669 176.117 0.190 0.000 1.102 71 I CA 1.292 62.719 61.300 0.212 0.000 1.385 71 I CB -2.080 36.010 38.000 0.150 0.000 1.064 71 I HN -0.415 7.870 8.210 0.124 0.000 0.414 72 S N 0.511 116.294 115.700 0.138 0.000 2.359 72 S HA -0.396 4.111 4.470 0.062 0.000 0.224 72 S C 1.964 176.640 174.600 0.127 0.000 1.035 72 S CA 4.284 62.543 58.200 0.100 0.000 1.018 72 S CB -0.496 62.750 63.200 0.076 0.000 0.876 72 S HN 0.165 8.551 8.310 0.126 0.000 0.448 73 H N 3.531 122.658 119.070 0.094 0.000 2.253 73 H HA -0.387 4.213 4.556 0.074 0.000 0.296 73 H C 1.644 177.068 175.328 0.160 0.000 1.074 73 H CA 4.071 60.183 56.048 0.107 0.000 1.263 73 H CB 0.426 30.250 29.762 0.105 0.000 1.363 73 H HN -0.063 8.381 8.280 0.272 0.000 0.489 74 W N -0.969 120.485 121.300 0.256 0.000 2.321 74 W HA -0.279 4.519 4.660 0.231 0.000 0.306 74 W C 0.829 177.392 176.519 0.073 0.000 1.217 74 W CA 3.025 60.468 57.345 0.163 0.000 1.257 74 W CB -0.104 29.412 29.460 0.095 0.000 1.145 74 W HN -0.120 8.389 8.180 0.548 0.000 0.509 75 K N -3.021 117.359 120.400 -0.032 0.000 2.009 75 K HA -0.275 3.820 4.320 -0.374 0.000 0.210 75 K C 2.128 178.636 176.600 -0.153 0.000 1.049 75 K CA 1.877 58.052 56.287 -0.186 0.000 0.929 75 K CB -0.167 32.280 32.500 -0.087 0.000 0.714 75 K HN -0.357 7.980 8.250 0.144 0.000 0.440 76 N N -2.527 116.120 118.700 -0.088 0.000 2.171 76 N HA -0.182 4.502 4.740 -0.093 0.000 0.184 76 N C 0.529 175.974 175.510 -0.108 0.000 1.021 76 N CA 1.440 54.431 53.050 -0.098 0.000 0.854 76 N CB 0.724 39.154 38.487 -0.095 0.000 0.994 76 N HN -0.528 7.826 8.380 -0.043 0.000 0.426 77 C N 2.092 121.326 119.300 -0.111 0.000 2.592 77 C HA -0.136 4.255 4.460 -0.114 0.000 0.408 77 C C -0.810 174.164 174.990 -0.027 0.000 1.436 77 C CA 2.034 61.010 59.018 -0.071 0.000 1.595 77 C CB -0.508 27.249 27.740 0.029 0.000 2.487 77 C HN -0.228 7.943 8.230 -0.097 0.000 0.610 78 T N 4.248 118.791 114.554 -0.019 0.000 3.337 78 T HA 0.076 4.421 4.350 -0.008 0.000 0.299 78 T C -0.545 174.169 174.700 0.024 0.000 0.998 78 T CA -1.190 60.905 62.100 -0.007 0.000 0.948 78 T CB -0.139 68.713 68.868 -0.027 0.000 1.170 78 T HN -0.049 8.175 8.240 -0.026 0.000 0.508 79 R N 1.419 121.947 120.500 0.046 0.000 2.679 79 R HA -0.126 4.261 4.340 0.078 0.000 0.268 79 R C 1.437 177.793 176.300 0.094 0.000 1.044 79 R CA 0.324 56.472 56.100 0.079 0.000 1.105 79 R CB 0.961 31.317 30.300 0.093 0.000 0.989 79 R HN -0.268 7.960 8.270 0.046 0.071 0.447 80 H N 2.612 121.702 119.070 0.033 0.000 2.265 80 H HA -0.262 4.311 4.556 0.028 0.000 0.293 80 H C -0.671 174.682 175.328 0.041 0.000 1.089 80 H CA 2.321 58.387 56.048 0.031 0.000 1.244 80 H CB 0.544 30.320 29.762 0.024 0.000 1.355 80 H HN 0.420 8.827 8.280 0.210 0.000 0.485 81 D N -3.261 117.171 120.400 0.053 0.000 2.890 81 D HA -0.003 4.615 4.640 -0.036 0.000 0.233 81 D C -2.216 174.135 176.300 0.084 0.000 1.306 81 D CA -0.605 53.406 54.000 0.019 0.000 0.929 81 D CB 0.406 41.220 40.800 0.023 0.000 1.512 81 D HN -0.316 8.176 8.370 0.204 0.000 0.568 82 C N 1.559 120.907 119.300 0.079 0.000 2.563 82 C HA 0.483 5.001 4.460 0.098 0.000 0.314 82 C C -0.280 174.745 174.990 0.058 0.000 1.199 82 C CA -3.438 55.639 59.018 0.098 0.000 1.564 82 C CB 1.425 29.265 27.740 0.167 0.000 2.173 82 C HN 0.398 8.666 8.230 0.062 0.000 0.485 83 P HA -0.079 4.345 4.420 0.007 0.000 0.236 83 P C -1.579 175.708 177.300 -0.022 0.000 1.172 83 P CA 2.188 65.289 63.100 0.002 0.000 0.759 83 P CB -0.013 31.681 31.700 -0.009 0.000 0.843 84 V N -5.987 113.913 119.914 -0.023 0.000 3.177 84 V HA 0.050 4.118 4.120 -0.086 0.000 0.219 84 V C 1.336 177.407 176.094 -0.038 0.000 1.344 84 V CA 0.839 63.094 62.300 -0.075 0.000 1.324 84 V CB 0.253 31.989 31.823 -0.145 0.000 1.165 84 V HN -0.272 7.842 8.190 0.012 0.083 0.510 85 C N 1.184 120.543 119.300 0.099 0.000 2.393 85 C HA -0.230 4.536 4.460 0.508 0.000 0.276 85 C C 1.995 177.146 174.990 0.268 0.000 1.215 85 C CA 4.112 63.334 59.018 0.340 0.000 1.743 85 C CB -1.256 26.733 27.740 0.414 0.000 2.044 85 C HN -0.114 8.182 8.230 0.110 0.000 0.464 86 L N 0.599 121.906 121.223 0.141 0.000 1.956 86 L HA -0.218 4.174 4.340 0.085 0.000 0.216 86 L C -0.962 175.950 176.870 0.070 0.000 1.073 86 L CA 4.929 59.817 54.840 0.080 0.000 0.762 86 L CB -3.019 39.054 42.059 0.022 0.000 0.889 86 L HN -0.621 7.682 8.230 0.120 0.000 0.433 87 P HA -0.196 4.375 4.420 0.021 -0.138 0.216 87 P C 2.466 179.787 177.300 0.036 0.000 1.150 87 P CA 2.747 65.859 63.100 0.021 0.000 0.837 87 P CB -0.238 31.458 31.700 -0.007 0.000 0.786 88 L N -2.433 118.814 121.223 0.040 0.000 2.017 88 L HA -0.373 3.969 4.340 0.004 0.000 0.208 88 L C 2.405 179.439 176.870 0.272 0.000 1.073 88 L CA 2.516 57.399 54.840 0.072 0.000 0.745 88 L CB -0.295 41.655 42.059 -0.181 0.000 0.894 88 L HN -0.354 7.877 8.230 0.025 0.013 0.432 89 K N -1.867 118.732 120.400 0.331 0.000 2.002 89 K HA -0.277 4.202 4.320 0.265 0.000 0.209 89 K C 1.168 177.844 176.600 0.127 0.000 1.048 89 K CA 2.504 58.932 56.287 0.235 0.000 0.930 89 K CB 0.461 33.065 32.500 0.174 0.000 0.714 89 K HN -0.073 8.380 8.250 0.339 0.000 0.438 90 N N -0.981 117.772 118.700 0.089 0.000 2.706 90 N HA 0.081 4.850 4.740 0.049 0.000 0.240 90 N C -2.004 173.531 175.510 0.041 0.000 1.039 90 N CA -1.265 51.815 53.050 0.050 0.000 0.888 90 N CB 0.835 39.337 38.487 0.024 0.000 1.128 90 N HN -0.191 8.247 8.380 0.096 0.000 0.512 91 A N 5.721 128.567 122.820 0.043 0.000 2.515 91 A HA 0.166 4.647 4.320 0.026 -0.145 0.263 91 A C 0.294 177.889 177.584 0.019 0.000 1.096 91 A CA 0.216 52.271 52.037 0.029 0.000 0.769 91 A CB -0.200 18.819 19.000 0.031 0.000 1.040 91 A HN 0.477 8.659 8.150 0.053 0.000 0.505 92 S N 2.087 117.795 115.700 0.013 0.000 2.359 92 S HA -0.384 4.091 4.470 0.008 0.000 0.224 92 S C 0.184 174.790 174.600 0.009 0.000 1.035 92 S CA 1.990 60.195 58.200 0.009 0.000 1.018 92 S CB 0.047 63.250 63.200 0.005 0.000 0.876 92 S HN 0.336 8.652 8.310 0.011 0.000 0.448 93 D N 1.498 121.903 120.400 0.009 0.000 2.343 93 D HA 0.004 4.648 4.640 0.007 0.000 0.255 93 D C -1.441 174.865 176.300 0.010 0.000 1.187 93 D CA 0.276 54.281 54.000 0.008 0.000 0.875 93 D CB 0.460 41.264 40.800 0.007 0.000 1.136 93 D HN -0.310 8.065 8.370 0.008 0.000 0.469 94 K N 3.602 124.007 120.400 0.009 0.000 2.477 94 K HA 0.459 4.786 4.320 0.012 0.000 0.255 94 K C -1.061 175.544 176.600 0.008 0.000 0.952 94 K CA -0.595 55.699 56.287 0.010 0.000 0.826 94 K CB 2.984 35.490 32.500 0.011 0.000 1.331 94 K HN 0.187 8.441 8.250 0.008 0.000 0.437 95 R N 0.000 120.505 120.500 0.008 0.000 2.786 95 R HA 0.000 4.344 4.340 0.006 0.000 0.208 95 R CA 0.000 56.104 56.100 0.006 0.000 0.921 95 R CB 0.000 30.303 30.300 0.006 0.000 0.687 95 R HN 0.000 8.276 8.270 0.009 0.000 0.535