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 2kbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDRKVAREFR HKVDFLIEND AEKDYLYDVL RMYHQTMDVA VLVGDLKLVI DATA SEQUENCE NEPSRLPLFD AIRPLIPLKH QVEYDQLTPR 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 4.486 4.480 0.009 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 D N 2.333 122.737 120.400 0.007 0.000 2.422 2 D HA 0.153 4.799 4.640 0.009 0.000 0.227 2 D C -0.930 175.378 176.300 0.012 0.000 1.190 2 D CA 0.571 54.575 54.000 0.007 0.000 0.905 2 D CB -0.353 40.447 40.800 0.000 0.000 1.034 2 D HN 0.125 8.498 8.370 0.005 0.000 0.507 3 R N 1.689 122.202 120.500 0.021 0.000 3.359 3 R HA 0.024 4.381 4.340 0.028 0.000 0.098 3 R C 1.408 177.736 176.300 0.046 0.000 0.779 3 R CA 0.565 56.682 56.100 0.029 0.000 1.967 3 R CB 1.434 31.748 30.300 0.024 0.000 1.617 3 R HN -0.064 8.220 8.270 0.023 0.000 0.469 4 K N 1.962 122.389 120.400 0.046 0.000 2.147 4 K HA -0.242 4.118 4.320 0.067 0.000 0.205 4 K C 1.466 178.115 176.600 0.082 0.000 1.049 4 K CA 3.023 59.347 56.287 0.062 0.000 0.936 4 K CB 0.018 32.550 32.500 0.053 0.000 0.722 4 K HN 0.009 8.281 8.250 0.036 0.000 0.446 5 V N -2.069 117.885 119.914 0.067 0.000 2.453 5 V HA -0.418 3.754 4.120 0.086 0.000 0.252 5 V C 1.737 177.915 176.094 0.140 0.000 1.068 5 V CA 4.037 66.385 62.300 0.078 0.000 1.070 5 V CB -0.328 31.511 31.823 0.027 0.000 0.664 5 V HN 0.047 8.245 8.190 0.048 0.022 0.461 6 A N -1.017 121.881 122.820 0.130 0.000 1.897 6 A HA -0.241 4.237 4.320 0.263 0.000 0.215 6 A C 1.870 179.590 177.584 0.227 0.000 1.181 6 A CA 3.404 55.559 52.037 0.196 0.000 0.620 6 A CB -0.648 18.432 19.000 0.132 0.000 0.821 6 A HN -0.393 7.676 8.150 0.091 0.135 0.443 7 R N -1.463 119.134 120.500 0.162 0.000 2.075 7 R HA -0.356 4.069 4.340 0.142 0.000 0.232 7 R C 2.363 178.787 176.300 0.207 0.000 1.126 7 R CA 3.709 59.903 56.100 0.155 0.000 0.963 7 R CB -0.215 30.154 30.300 0.115 0.000 0.858 7 R HN -0.439 7.820 8.270 0.129 0.089 0.435 8 E N -1.243 119.072 120.200 0.192 0.000 2.152 8 E HA -0.282 4.175 4.350 0.179 0.000 0.192 8 E C 2.220 178.939 176.600 0.198 0.000 0.983 8 E CA 2.856 59.361 56.400 0.176 0.000 0.818 8 E CB -0.053 29.722 29.700 0.125 0.000 0.758 8 E HN 0.439 8.792 8.360 0.167 0.106 0.467 9 F N 0.801 120.797 119.950 0.076 0.000 2.187 9 F HA -0.190 4.357 4.527 0.033 0.000 0.295 9 F C 1.022 176.865 175.800 0.072 0.000 1.091 9 F CA 3.006 61.039 58.000 0.056 0.000 1.308 9 F CB 0.409 39.438 39.000 0.048 0.000 1.030 9 F HN -0.258 8.041 8.300 0.341 0.205 0.487 10 R N -1.468 119.067 120.500 0.058 0.000 2.119 10 R HA -0.310 3.888 4.340 -0.237 0.000 0.222 10 R C 2.264 178.594 176.300 0.049 0.000 1.088 10 R CA 2.881 58.975 56.100 -0.010 0.000 0.984 10 R CB -1.015 29.393 30.300 0.181 0.000 0.884 10 R HN 0.583 8.888 8.270 0.248 0.115 0.447 11 H N 0.703 119.783 119.070 0.016 0.000 2.395 11 H HA -0.211 4.369 4.556 0.040 0.000 0.299 11 H C 1.532 176.914 175.328 0.089 0.000 1.070 11 H CA 2.554 58.637 56.048 0.057 0.000 1.356 11 H CB 0.727 30.547 29.762 0.097 0.000 1.401 11 H HN 0.488 8.791 8.280 0.233 0.116 0.524 12 K N -0.304 120.157 120.400 0.102 0.000 2.001 12 K HA -0.263 4.075 4.320 0.031 0.000 0.208 12 K C 2.175 178.766 176.600 -0.014 0.000 1.048 12 K CA 2.721 59.015 56.287 0.011 0.000 0.932 12 K CB -0.779 31.693 32.500 -0.046 0.000 0.715 12 K HN -0.512 7.790 8.250 0.086 0.000 0.437 13 V N -0.463 119.345 119.914 -0.176 0.000 2.380 13 V HA -0.477 3.516 4.120 -0.212 0.000 0.251 13 V C 2.088 178.118 176.094 -0.106 0.000 1.063 13 V CA 3.737 65.895 62.300 -0.237 0.000 1.055 13 V CB -1.147 30.383 31.823 -0.488 0.000 0.657 13 V HN -0.397 7.628 8.190 -0.276 0.000 0.455 14 D N -1.370 119.011 120.400 -0.032 0.000 2.224 14 D HA -0.202 4.418 4.640 -0.033 0.000 0.205 14 D C 1.610 177.931 176.300 0.036 0.000 0.965 14 D CA 2.561 56.564 54.000 0.006 0.000 0.852 14 D CB -0.145 40.676 40.800 0.035 0.000 0.947 14 D HN -0.444 7.901 8.370 -0.018 0.014 0.494 15 F N -1.154 118.793 119.950 -0.004 0.000 2.293 15 F HA -0.262 4.272 4.527 0.012 0.000 0.300 15 F C 0.986 176.758 175.800 -0.046 0.000 1.086 15 F CA 3.083 61.071 58.000 -0.021 0.000 1.375 15 F CB 0.259 39.214 39.000 -0.074 0.000 1.045 15 F HN -0.654 7.644 8.300 0.241 0.147 0.516 16 L N -3.510 117.799 121.223 0.144 0.000 2.130 16 L HA -0.238 4.151 4.340 0.081 0.000 0.200 16 L C 1.528 178.403 176.870 0.008 0.000 1.075 16 L CA 2.239 57.109 54.840 0.052 0.000 0.768 16 L CB -0.044 42.001 42.059 -0.022 0.000 0.933 16 L HN -0.597 7.568 8.230 0.104 0.128 0.451 17 I N -6.217 114.340 120.570 -0.021 0.000 2.235 17 I HA -0.174 3.977 4.170 -0.032 0.000 0.241 17 I C 0.849 176.951 176.117 -0.026 0.000 1.085 17 I CA 0.343 61.623 61.300 -0.033 0.000 1.378 17 I CB 0.164 38.133 38.000 -0.052 0.000 1.076 17 I HN -0.141 8.050 8.210 -0.031 0.000 0.415 18 E N -6.374 113.806 120.200 -0.032 0.000 3.680 18 E HA -0.444 4.188 4.350 -0.062 -0.320 0.309 18 E C -1.011 175.569 176.600 -0.033 0.000 0.793 18 E CA 1.427 57.799 56.400 -0.047 0.000 1.083 18 E CB -1.788 27.879 29.700 -0.056 0.000 1.548 18 E HN -0.165 8.082 8.360 -0.031 0.095 0.456 19 N N -2.700 115.987 118.700 -0.022 0.000 2.502 19 N HA 0.218 4.951 4.740 -0.011 0.000 0.280 19 N C -0.897 174.617 175.510 0.007 0.000 1.223 19 N CA -1.035 52.010 53.050 -0.009 0.000 0.966 19 N CB 1.999 40.481 38.487 -0.008 0.000 1.203 19 N HN -0.541 7.711 8.380 -0.025 0.113 0.565 20 D N 0.354 120.766 120.400 0.019 0.000 2.615 20 D HA 0.054 4.728 4.640 0.056 0.000 0.259 20 D C 1.676 178.013 176.300 0.063 0.000 0.999 20 D CA 2.677 56.703 54.000 0.043 0.000 0.938 20 D CB 0.109 40.928 40.800 0.031 0.000 1.121 20 D HN 0.252 8.629 8.370 0.013 0.000 0.487 21 A N 0.441 123.289 122.820 0.047 0.000 1.908 21 A HA -0.188 4.176 4.320 0.074 0.000 0.218 21 A C 2.057 179.691 177.584 0.083 0.000 1.181 21 A CA 3.106 55.179 52.037 0.060 0.000 0.627 21 A CB -0.863 18.157 19.000 0.034 0.000 0.818 21 A HN 0.164 8.332 8.150 0.031 0.000 0.445 22 E N -1.952 118.280 120.200 0.054 0.000 2.047 22 E HA -0.266 4.125 4.350 0.068 0.000 0.191 22 E C 2.395 179.043 176.600 0.080 0.000 0.987 22 E CA 3.037 59.471 56.400 0.057 0.000 0.799 22 E CB -0.554 29.151 29.700 0.010 0.000 0.752 22 E HN 0.410 8.781 8.360 0.033 0.009 0.449 23 K N -0.853 119.576 120.400 0.048 0.000 2.147 23 K HA -0.287 3.956 4.320 -0.128 0.000 0.205 23 K C 2.388 179.100 176.600 0.186 0.000 1.049 23 K CA 2.980 59.274 56.287 0.011 0.000 0.936 23 K CB -0.374 32.150 32.500 0.040 0.000 0.722 23 K HN -0.100 8.175 8.250 0.042 0.000 0.446 24 D N -0.220 120.315 120.400 0.225 0.000 2.084 24 D HA -0.280 4.548 4.640 0.314 0.000 0.194 24 D C 2.061 178.502 176.300 0.235 0.000 0.990 24 D CA 3.873 58.021 54.000 0.247 0.000 0.826 24 D CB 0.090 40.988 40.800 0.163 0.000 0.971 24 D HN -0.056 8.301 8.370 0.165 0.112 0.453 25 Y N 0.133 120.488 120.300 0.092 0.000 2.163 25 Y HA -0.361 4.240 4.550 0.086 0.000 0.288 25 Y C 1.723 177.670 175.900 0.078 0.000 1.136 25 Y CA 3.440 61.586 58.100 0.077 0.000 1.147 25 Y CB 0.398 38.888 38.460 0.049 0.000 0.987 25 Y HN -0.606 7.851 8.280 0.295 0.000 0.509 26 L N -0.793 120.534 121.223 0.174 0.000 2.042 26 L HA -0.451 3.937 4.340 0.080 0.000 0.210 26 L C 1.529 178.393 176.870 -0.010 0.000 1.076 26 L CA 3.285 58.149 54.840 0.041 0.000 0.749 26 L CB -0.543 41.486 42.059 -0.050 0.000 0.893 26 L HN 0.407 8.664 8.230 0.223 0.107 0.432 27 Y N -2.272 118.047 120.300 0.031 0.000 2.274 27 Y HA -0.424 4.170 4.550 0.072 0.000 0.290 27 Y C 2.185 178.080 175.900 -0.008 0.000 1.145 27 Y CA 3.289 61.408 58.100 0.033 0.000 1.203 27 Y CB -1.018 37.459 38.460 0.028 0.000 0.984 27 Y HN 0.294 8.441 8.280 0.103 0.195 0.533 28 D N -1.614 118.828 120.400 0.069 0.000 2.183 28 D HA -0.207 4.438 4.640 0.009 0.000 0.203 28 D C 2.097 178.335 176.300 -0.103 0.000 0.969 28 D CA 3.339 57.303 54.000 -0.061 0.000 0.842 28 D CB -0.436 40.244 40.800 -0.199 0.000 0.957 28 D HN -0.772 7.475 8.370 0.053 0.155 0.484 29 V N 0.655 120.476 119.914 -0.154 0.000 2.295 29 V HA -0.480 3.574 4.120 -0.110 0.000 0.246 29 V C 1.810 177.957 176.094 0.089 0.000 1.049 29 V CA 4.501 66.761 62.300 -0.066 0.000 1.024 29 V CB -0.043 31.768 31.823 -0.021 0.000 0.648 29 V HN 0.036 7.988 8.190 -0.182 0.129 0.447 30 L N -1.903 119.401 121.223 0.136 0.000 2.046 30 L HA -0.432 4.069 4.340 0.268 0.000 0.208 30 L C 2.259 179.255 176.870 0.209 0.000 1.077 30 L CA 3.195 58.166 54.840 0.218 0.000 0.747 30 L CB -0.969 41.237 42.059 0.245 0.000 0.896 30 L HN -0.396 7.902 8.230 0.113 0.000 0.432 31 R N -2.384 118.201 120.500 0.142 0.000 2.127 31 R HA -0.412 3.971 4.340 0.072 0.000 0.238 31 R C 2.433 178.809 176.300 0.127 0.000 1.134 31 R CA 3.297 59.456 56.100 0.099 0.000 0.975 31 R CB -0.285 30.045 30.300 0.050 0.000 0.865 31 R HN -0.524 7.827 8.270 0.134 0.000 0.447 32 M N -0.601 119.070 119.600 0.118 0.000 2.098 32 M HA -0.295 4.240 4.480 0.090 0.000 0.262 32 M C 1.919 178.324 176.300 0.174 0.000 1.072 32 M CA 3.627 58.997 55.300 0.117 0.000 1.133 32 M CB -0.108 32.542 32.600 0.084 0.000 1.344 32 M HN -0.374 7.850 8.290 0.099 0.125 0.414 33 Y N -0.900 119.454 120.300 0.089 0.000 2.384 33 Y HA -0.446 4.157 4.550 0.088 0.000 0.289 33 Y C 1.462 177.415 175.900 0.089 0.000 1.152 33 Y CA 2.648 60.805 58.100 0.095 0.000 1.258 33 Y CB -0.543 37.980 38.460 0.106 0.000 0.979 33 Y HN -0.161 8.306 8.280 0.312 0.000 0.549 34 H N -0.075 118.941 119.070 -0.089 0.000 2.343 34 H HA -0.218 4.136 4.556 -0.336 0.000 0.303 34 H C 1.364 176.609 175.328 -0.138 0.000 1.068 34 H CA 3.512 59.453 56.048 -0.179 0.000 1.359 34 H CB 0.312 30.032 29.762 -0.069 0.000 1.402 34 H HN -0.373 7.892 8.280 0.226 0.150 0.515 35 Q N -1.454 118.373 119.800 0.046 0.000 1.984 35 Q HA -0.098 4.219 4.340 -0.038 0.000 0.196 35 Q C 1.881 177.855 176.000 -0.042 0.000 0.975 35 Q CA 2.256 58.063 55.803 0.006 0.000 0.827 35 Q CB 0.619 29.402 28.738 0.074 0.000 0.894 35 Q HN -0.421 7.936 8.270 0.145 0.000 0.438 36 T N -1.402 113.156 114.554 0.006 0.000 2.867 36 T HA -0.251 4.105 4.350 0.011 0.000 0.268 36 T C 0.167 174.872 174.700 0.007 0.000 1.057 36 T CA 1.519 63.632 62.100 0.021 0.000 1.136 36 T CB 0.389 69.294 68.868 0.063 0.000 0.874 36 T HN -0.325 7.939 8.240 0.041 0.000 0.466 37 M N -2.569 117.008 119.600 -0.038 0.000 2.297 37 M HA -0.401 4.100 4.480 -0.353 -0.233 0.200 37 M C -2.118 174.289 176.300 0.179 0.000 0.414 37 M CA 0.823 56.073 55.300 -0.084 0.000 0.449 37 M CB -2.284 30.234 32.600 -0.137 0.000 1.436 37 M HN -0.712 7.439 8.290 -0.051 0.109 0.912 38 D N -0.164 120.421 120.400 0.309 0.000 2.454 38 D HA 0.210 4.989 4.640 0.232 0.000 0.247 38 D C 0.940 177.431 176.300 0.318 0.000 1.129 38 D CA -1.541 52.620 54.000 0.269 0.000 0.877 38 D CB 1.205 42.097 40.800 0.153 0.000 1.082 38 D HN -0.443 8.129 8.370 0.338 0.000 0.537 39 V N 4.734 124.821 119.914 0.289 0.000 2.568 39 V HA -0.400 3.710 4.120 -0.016 0.000 0.253 39 V C 0.832 176.954 176.094 0.045 0.000 1.072 39 V CA 1.817 64.184 62.300 0.111 0.000 1.084 39 V CB -0.950 30.900 31.823 0.045 0.000 0.676 39 V HN 0.555 8.924 8.190 0.298 0.000 0.469 40 A N -1.100 121.746 122.820 0.042 0.000 2.015 40 A HA -0.186 4.117 4.320 -0.029 0.000 0.219 40 A C 2.238 179.844 177.584 0.037 0.000 1.163 40 A CA 2.975 55.019 52.037 0.011 0.000 0.646 40 A CB -0.890 18.115 19.000 0.008 0.000 0.806 40 A HN 0.146 8.516 8.150 0.062 -0.182 0.448 41 V N -0.800 119.161 119.914 0.079 0.000 2.407 41 V HA -0.376 3.790 4.120 0.076 0.000 0.245 41 V C 1.357 177.510 176.094 0.098 0.000 1.041 41 V CA 3.995 66.350 62.300 0.092 0.000 1.040 41 V CB -0.142 31.751 31.823 0.116 0.000 0.671 41 V HN -0.172 8.048 8.190 0.105 0.033 0.455 42 L N -0.041 121.242 121.223 0.099 0.000 2.012 42 L HA -0.442 3.967 4.340 0.114 0.000 0.210 42 L C 2.087 179.036 176.870 0.131 0.000 1.073 42 L CA 3.735 58.635 54.840 0.100 0.000 0.748 42 L CB -0.091 41.971 42.059 0.004 0.000 0.891 42 L HN -0.756 7.535 8.230 0.103 0.000 0.431 43 V N -2.250 117.710 119.914 0.076 0.000 2.332 43 V HA -0.559 3.588 4.120 0.044 0.000 0.248 43 V C 2.158 178.286 176.094 0.057 0.000 1.055 43 V CA 4.521 66.829 62.300 0.013 0.000 1.038 43 V CB -0.467 31.275 31.823 -0.136 0.000 0.651 43 V HN -0.347 7.870 8.190 0.045 0.000 0.450 44 G N -1.355 107.481 108.800 0.059 0.000 2.480 44 G HA2 -0.435 3.556 3.960 0.052 0.000 0.216 44 G HA3 -0.435 3.568 3.960 0.073 0.000 0.216 44 G C 0.948 175.925 174.900 0.129 0.000 1.200 44 G CA 2.183 47.329 45.100 0.076 0.000 0.782 44 G HN -0.666 7.654 8.290 0.049 0.000 0.554 45 D N 3.139 123.642 120.400 0.171 0.000 2.097 45 D HA -0.229 4.601 4.640 0.316 0.000 0.195 45 D C 2.625 179.087 176.300 0.269 0.000 0.989 45 D CA 3.200 57.365 54.000 0.276 0.000 0.827 45 D CB -0.277 40.679 40.800 0.259 0.000 0.966 45 D HN -0.461 7.997 8.370 0.146 0.000 0.456 46 L N -1.340 120.024 121.223 0.235 0.000 2.129 46 L HA -0.484 3.988 4.340 0.219 0.000 0.212 46 L C 2.198 179.218 176.870 0.251 0.000 1.087 46 L CA 3.030 58.025 54.840 0.259 0.000 0.757 46 L CB -0.241 42.042 42.059 0.372 0.000 0.896 46 L HN 0.447 8.696 8.230 0.210 0.106 0.434 47 K N -0.712 119.820 120.400 0.220 0.000 2.007 47 K HA -0.320 4.146 4.320 0.243 0.000 0.206 47 K C 2.278 178.944 176.600 0.109 0.000 1.047 47 K CA 3.238 59.630 56.287 0.175 0.000 0.937 47 K CB -0.152 32.415 32.500 0.111 0.000 0.718 47 K HN -0.560 7.684 8.250 0.193 0.122 0.438 48 L N -2.127 119.150 121.223 0.090 0.000 2.189 48 L HA -0.268 4.204 4.340 0.013 -0.125 0.214 48 L C 2.368 179.233 176.870 -0.008 0.000 1.097 48 L CA 2.936 57.791 54.840 0.025 0.000 0.764 48 L CB -0.019 42.041 42.059 0.001 0.000 0.900 48 L HN -0.512 7.788 8.230 0.116 0.000 0.436 49 V N -4.905 115.035 119.914 0.042 0.000 3.263 49 V HA -0.167 3.934 4.120 -0.032 0.000 0.248 49 V C 0.070 176.167 176.094 0.006 0.000 1.145 49 V CA 2.855 65.166 62.300 0.017 0.000 1.107 49 V CB 1.519 33.392 31.823 0.083 0.000 0.797 49 V HN -0.556 7.549 8.190 0.104 0.147 0.467 50 I N -2.229 118.360 120.570 0.033 0.000 3.884 50 I HA -0.056 4.081 4.170 -0.055 0.000 0.330 50 I C -0.446 175.703 176.117 0.053 0.000 1.451 50 I CA -0.458 60.839 61.300 -0.004 0.000 1.165 50 I CB -0.954 36.994 38.000 -0.086 0.000 1.097 50 I HN -0.060 7.984 8.210 0.083 0.216 0.404 51 N N -0.177 118.549 118.700 0.044 0.000 2.247 51 N HA -0.278 4.504 4.740 0.063 -0.004 0.189 51 N C -0.371 175.161 175.510 0.037 0.000 1.009 51 N CA 2.142 55.217 53.050 0.043 0.000 0.872 51 N CB 0.176 38.673 38.487 0.017 0.000 0.980 51 N HN -0.280 8.027 8.380 0.028 0.089 0.436 52 E N -2.761 117.450 120.200 0.018 0.000 2.214 52 E HA 0.303 4.665 4.350 0.019 0.000 0.274 52 E C -1.397 175.210 176.600 0.013 0.000 0.977 52 E CA -2.951 53.456 56.400 0.012 0.000 0.827 52 E CB 0.723 30.422 29.700 -0.003 0.000 1.130 52 E HN -0.499 7.826 8.360 0.006 0.039 0.394 53 P HA -0.121 4.334 4.420 0.059 0.000 0.219 53 P C 0.929 178.224 177.300 -0.008 0.000 1.146 53 P CA 2.155 65.272 63.100 0.028 0.000 0.808 53 P CB 0.297 32.015 31.700 0.030 0.000 0.779 54 S N -0.229 115.461 115.700 -0.017 0.000 2.383 54 S HA -0.238 4.218 4.470 -0.023 0.000 0.229 54 S C 1.134 175.696 174.600 -0.064 0.000 1.030 54 S CA 3.159 61.341 58.200 -0.030 0.000 1.002 54 S CB -0.407 62.780 63.200 -0.021 0.000 0.829 54 S HN 0.305 8.573 8.310 -0.009 0.037 0.467 55 R N 0.058 120.502 120.500 -0.093 0.000 2.363 55 R HA 0.037 4.292 4.340 -0.142 0.000 0.236 55 R C 1.326 177.432 176.300 -0.324 0.000 0.966 55 R CA -0.300 55.701 56.100 -0.166 0.000 1.100 55 R CB -0.475 29.738 30.300 -0.146 0.000 1.125 55 R HN -0.643 7.571 8.270 -0.070 0.013 0.514 56 L N 2.390 123.464 121.223 -0.249 0.000 2.012 56 L HA -0.238 3.747 4.340 -0.592 0.000 0.210 56 L C -0.652 175.995 176.870 -0.371 0.000 1.073 56 L CA 6.020 60.669 54.840 -0.318 0.000 0.748 56 L CB -2.549 39.508 42.059 -0.003 0.000 0.891 56 L HN 0.015 7.960 8.230 -0.132 0.207 0.431 57 P HA -0.324 4.074 4.420 -0.037 0.000 0.218 57 P C 1.261 178.478 177.300 -0.139 0.000 1.147 57 P CA 3.158 66.192 63.100 -0.110 0.000 0.827 57 P CB -0.711 30.934 31.700 -0.093 0.000 0.778 58 L N -3.122 117.925 121.223 -0.294 0.000 2.129 58 L HA -0.436 3.827 4.340 -0.129 0.000 0.212 58 L C 1.806 178.636 176.870 -0.066 0.000 1.087 58 L CA 2.917 57.619 54.840 -0.231 0.000 0.757 58 L CB -0.284 41.580 42.059 -0.325 0.000 0.896 58 L HN -0.625 7.329 8.230 -0.383 0.046 0.434 59 F N -2.461 117.553 119.950 0.107 0.000 2.084 59 F HA -0.233 4.430 4.527 0.226 0.000 0.296 59 F C 2.754 178.598 175.800 0.073 0.000 1.111 59 F CA 1.219 59.325 58.000 0.176 0.000 1.224 59 F CB -1.100 38.048 39.000 0.247 0.000 0.991 59 F HN 0.295 8.109 8.300 -0.602 0.126 0.471 60 D N -1.863 118.680 120.400 0.237 0.000 2.224 60 D HA -0.181 4.534 4.640 0.124 0.000 0.205 60 D C 1.526 177.878 176.300 0.087 0.000 0.965 60 D CA 2.792 56.870 54.000 0.131 0.000 0.852 60 D CB 0.252 41.116 40.800 0.106 0.000 0.947 60 D HN -0.410 8.094 8.370 0.224 0.000 0.494 61 A N -0.395 122.484 122.820 0.098 0.000 1.873 61 A HA -0.181 4.226 4.320 0.145 0.000 0.215 61 A C 1.804 179.556 177.584 0.280 0.000 1.186 61 A CA 2.954 55.089 52.037 0.165 0.000 0.616 61 A CB 0.116 19.177 19.000 0.103 0.000 0.823 61 A HN 0.276 8.255 8.150 0.078 0.217 0.442 62 I N -2.960 117.748 120.570 0.231 0.000 2.406 62 I HA -0.446 3.811 4.170 0.145 0.000 0.249 62 I C 1.754 177.795 176.117 -0.127 0.000 1.122 62 I CA 2.891 64.256 61.300 0.108 0.000 1.431 62 I CB -0.245 37.804 38.000 0.082 0.000 1.087 62 I HN -0.363 7.948 8.210 0.170 0.000 0.424 63 R N 0.410 120.809 120.500 -0.168 0.000 2.133 63 R HA -0.357 3.762 4.340 -0.368 0.000 0.245 63 R C 0.047 176.276 176.300 -0.118 0.000 1.137 63 R CA 5.430 61.400 56.100 -0.216 0.000 0.947 63 R CB -2.360 27.863 30.300 -0.128 0.000 0.865 63 R HN -0.637 7.566 8.270 -0.111 0.000 0.437 64 P HA -0.258 4.140 4.420 -0.035 0.000 0.217 64 P C 0.367 177.613 177.300 -0.090 0.000 1.162 64 P CA 2.471 65.536 63.100 -0.059 0.000 0.901 64 P CB -0.354 31.324 31.700 -0.037 0.000 0.793 65 L N -8.611 112.515 121.223 -0.161 0.000 2.291 65 L HA -0.067 4.198 4.340 -0.126 0.000 0.214 65 L C 0.458 177.279 176.870 -0.082 0.000 1.120 65 L CA 0.589 55.329 54.840 -0.166 0.000 0.799 65 L CB -0.345 41.523 42.059 -0.319 0.000 0.925 65 L HN -0.781 7.322 8.230 -0.212 0.000 0.446 66 I N -0.241 120.286 120.570 -0.072 0.000 2.618 66 I HA -0.048 4.214 4.170 0.153 0.000 0.284 66 I C -1.769 174.363 176.117 0.025 0.000 1.146 66 I CA -1.900 59.411 61.300 0.018 0.000 1.425 66 I CB -0.325 37.609 38.000 -0.109 0.000 1.383 66 I HN -0.886 7.104 8.210 -0.125 0.145 0.562 67 P HA -0.141 4.263 4.420 -0.028 0.000 0.263 67 P C 0.484 177.818 177.300 0.057 0.000 1.162 67 P CA 0.437 63.535 63.100 -0.004 0.000 0.758 67 P CB 0.535 32.151 31.700 -0.140 0.000 0.773 68 L N 2.277 123.520 121.223 0.034 0.000 2.043 68 L HA -0.497 3.865 4.340 0.037 0.000 0.212 68 L C 1.999 178.919 176.870 0.082 0.000 1.075 68 L CA 4.114 58.981 54.840 0.045 0.000 0.752 68 L CB -0.022 42.053 42.059 0.027 0.000 0.891 68 L HN 0.381 8.616 8.230 0.009 0.000 0.432 69 K N -2.017 118.449 120.400 0.110 0.000 2.057 69 K HA -0.261 4.119 4.320 0.101 0.000 0.206 69 K C 2.033 178.762 176.600 0.216 0.000 1.050 69 K CA 2.484 58.860 56.287 0.148 0.000 0.935 69 K CB -0.920 31.680 32.500 0.166 0.000 0.715 69 K HN 0.117 8.413 8.250 0.089 0.008 0.439 70 H N 0.197 119.315 119.070 0.079 0.000 2.457 70 H HA -0.180 4.443 4.556 0.111 0.000 0.294 70 H C 2.613 178.005 175.328 0.107 0.000 1.064 70 H CA 2.552 58.668 56.048 0.113 0.000 1.330 70 H CB -0.188 29.683 29.762 0.182 0.000 1.395 70 H HN -0.151 8.288 8.280 0.378 0.068 0.541 71 Q N -0.694 119.217 119.800 0.185 0.000 2.020 71 Q HA -0.429 3.956 4.340 0.074 0.000 0.202 71 Q C 2.247 178.331 176.000 0.141 0.000 0.982 71 Q CA 3.857 59.728 55.803 0.114 0.000 0.838 71 Q CB 0.118 28.890 28.738 0.057 0.000 0.899 71 Q HN 0.418 8.563 8.270 0.178 0.232 0.423 72 V N -0.105 119.871 119.914 0.103 0.000 2.261 72 V HA -0.542 3.619 4.120 0.069 0.000 0.246 72 V C 1.983 178.115 176.094 0.063 0.000 1.047 72 V CA 4.746 67.090 62.300 0.073 0.000 1.015 72 V CB -0.345 31.508 31.823 0.051 0.000 0.642 72 V HN -0.694 7.555 8.190 0.099 0.000 0.446 73 E N -0.697 119.535 120.200 0.053 0.000 2.160 73 E HA -0.395 3.945 4.350 -0.017 0.000 0.195 73 E C 2.198 178.803 176.600 0.008 0.000 0.991 73 E CA 2.881 59.282 56.400 0.002 0.000 0.810 73 E CB -0.176 29.491 29.700 -0.054 0.000 0.742 73 E HN -0.647 7.753 8.360 0.067 0.000 0.466 74 Y N -0.707 119.559 120.300 -0.056 0.000 2.274 74 Y HA -0.359 4.133 4.550 -0.097 0.000 0.290 74 Y C 1.693 177.544 175.900 -0.082 0.000 1.145 74 Y CA 3.433 61.489 58.100 -0.073 0.000 1.203 74 Y CB 0.102 38.534 38.460 -0.047 0.000 0.984 74 Y HN 0.329 8.510 8.280 0.203 0.220 0.533 75 D N -0.994 119.451 120.400 0.074 0.000 2.149 75 D HA -0.171 4.460 4.640 -0.016 0.000 0.201 75 D C 2.522 178.774 176.300 -0.080 0.000 0.972 75 D CA 2.459 56.459 54.000 -0.000 0.000 0.835 75 D CB -0.093 40.735 40.800 0.046 0.000 0.966 75 D HN -0.334 7.968 8.370 0.133 0.148 0.476 76 Q N -0.890 118.869 119.800 -0.068 0.000 2.167 76 Q HA -0.236 4.065 4.340 -0.065 0.000 0.202 76 Q C 1.956 177.881 176.000 -0.124 0.000 0.970 76 Q CA 2.468 58.224 55.803 -0.078 0.000 0.855 76 Q CB 0.194 28.898 28.738 -0.056 0.000 0.911 76 Q HN -0.182 7.965 8.270 -0.037 0.101 0.438 77 L N -4.868 116.244 121.223 -0.185 0.000 2.131 77 L HA -0.101 4.137 4.340 -0.170 0.000 0.206 77 L C 0.719 177.416 176.870 -0.288 0.000 1.087 77 L CA 1.350 56.051 54.840 -0.231 0.000 0.767 77 L CB 0.872 42.760 42.059 -0.285 0.000 0.917 77 L HN -0.394 7.610 8.230 -0.191 0.112 0.441 78 T N -2.816 111.513 114.554 -0.376 0.000 2.889 78 T HA 0.237 4.339 4.350 -0.414 0.000 0.291 78 T C -1.453 173.105 174.700 -0.237 0.000 0.995 78 T CA -2.263 59.597 62.100 -0.400 0.000 1.092 78 T CB 1.727 70.255 68.868 -0.567 0.000 0.954 78 T HN -0.628 7.377 8.240 -0.392 0.000 0.506 79 P HA 0.042 4.403 4.420 -0.099 0.000 0.220 79 P C 0.140 177.389 177.300 -0.084 0.000 1.152 79 P CA 0.753 63.784 63.100 -0.116 0.000 0.812 79 P CB 0.384 32.027 31.700 -0.094 0.000 0.792 80 R N 0.000 120.443 120.500 -0.095 0.000 2.786 80 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 80 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 80 R CB 0.000 30.308 30.300 0.013 0.000 0.687 80 R HN 0.000 8.177 8.270 -0.154 0.000 0.535