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 1l1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMQATWKE KDGAVEAEDR VTIDFTGSVD GEEFEGGKAS DFVLAMGQGR DATA SEQUENCE MIPGFEDGIK GHKAGEEFTI DVTFPEEYHA ENLKGKAAKF AINLKKVEER DATA SEQUENCE ELPELT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 1 G C 0.000 174.939 174.900 0.065 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 S N 1.245 116.957 115.700 0.020 0.000 2.416 2 S HA 0.386 4.866 4.470 0.017 0.000 0.287 2 S C -0.799 173.750 174.600 -0.085 0.000 1.139 2 S CA 0.040 58.229 58.200 -0.018 0.000 1.058 2 S CB 0.790 63.957 63.200 -0.055 0.000 0.967 2 S HN 0.134 8.444 8.310 -0.000 0.000 0.495 3 H N 4.953 124.032 119.070 0.015 0.000 1.690 3 H HA 0.073 4.640 4.556 0.019 0.000 0.146 3 H C -0.777 174.568 175.328 0.030 0.000 1.057 3 H CA -0.081 55.979 56.048 0.020 0.000 1.041 3 H CB 1.322 31.096 29.762 0.019 0.000 0.775 3 H HN 0.442 8.787 8.280 0.108 0.000 0.305 4 M N 0.848 120.556 119.600 0.180 0.000 4.000 4 M HA -0.212 4.335 4.480 0.111 0.000 0.157 4 M C -0.126 176.256 176.300 0.137 0.000 1.525 4 M CA 0.451 55.829 55.300 0.130 0.000 1.083 4 M CB -0.607 32.057 32.600 0.106 0.000 1.343 4 M HN 0.232 8.633 8.290 0.186 0.000 0.245 5 Q N 2.052 121.923 119.800 0.118 0.000 1.994 5 Q HA -0.101 4.293 4.340 0.090 0.000 0.198 5 Q C 0.544 176.613 176.000 0.114 0.000 0.976 5 Q CA 1.396 57.257 55.803 0.097 0.000 0.828 5 Q CB 0.369 29.146 28.738 0.065 0.000 0.894 5 Q HN 0.282 8.616 8.270 0.107 0.000 0.432 6 A N 0.771 123.692 122.820 0.169 0.000 2.386 6 A HA 0.115 4.499 4.320 0.106 0.000 0.248 6 A C -1.104 176.629 177.584 0.250 0.000 1.082 6 A CA 0.192 52.356 52.037 0.211 0.000 0.789 6 A CB 0.440 19.684 19.000 0.407 0.000 1.025 6 A HN -0.329 7.927 8.150 0.177 0.000 0.490 7 T N 2.681 117.270 114.554 0.058 0.000 2.795 7 T HA 0.139 4.590 4.350 0.169 0.000 0.282 7 T C -1.382 173.229 174.700 -0.148 0.000 0.980 7 T CA -0.046 62.078 62.100 0.040 0.000 1.012 7 T CB 0.888 69.734 68.868 -0.036 0.000 0.936 7 T HN -0.077 8.121 8.240 -0.070 0.000 0.457 8 W N 3.903 125.207 121.300 0.006 0.000 3.107 8 W HA 0.194 4.856 4.660 0.003 0.000 0.331 8 W C -1.452 175.069 176.519 0.004 0.000 1.204 8 W CA -0.182 57.165 57.345 0.004 0.000 1.184 8 W CB 2.805 32.267 29.460 0.004 0.000 1.421 8 W HN -0.083 8.282 8.180 0.308 0.000 0.544 9 K N -1.015 119.519 120.400 0.224 0.000 3.099 9 K HA 0.079 4.478 4.320 0.132 0.000 0.197 9 K C -1.309 175.369 176.600 0.129 0.000 1.114 9 K CA -0.238 56.129 56.287 0.134 0.000 1.024 9 K CB 0.834 33.373 32.500 0.064 0.000 0.711 9 K HN 0.001 8.394 8.250 0.240 0.000 0.432 10 E N -0.139 120.176 120.200 0.191 0.000 2.344 10 E HA -0.013 4.691 4.350 0.128 -0.277 0.270 10 E C 0.264 176.921 176.600 0.094 0.000 1.021 10 E CA -0.511 55.980 56.400 0.152 0.000 0.887 10 E CB 0.808 30.631 29.700 0.206 0.000 0.997 10 E HN -0.314 8.214 8.360 0.280 0.000 0.429 11 K N 4.971 125.414 120.400 0.071 0.000 2.863 11 K HA -0.175 4.173 4.320 0.047 0.000 0.315 11 K C -0.134 176.493 176.600 0.044 0.000 1.051 11 K CA 0.083 56.400 56.287 0.050 0.000 1.028 11 K CB 0.617 33.142 32.500 0.042 0.000 1.129 11 K HN 0.178 8.471 8.250 0.072 0.000 0.459 12 D N -1.984 118.437 120.400 0.035 0.000 2.650 12 D HA 0.067 5.100 4.640 0.030 -0.375 0.265 12 D C -0.893 175.426 176.300 0.031 0.000 1.339 12 D CA -0.656 53.362 54.000 0.030 0.000 0.816 12 D CB 0.925 41.739 40.800 0.022 0.000 1.091 12 D HN 0.134 8.524 8.370 0.033 0.000 0.483 13 G N -1.220 107.602 108.800 0.036 0.000 2.857 13 G HA2 0.119 4.100 3.960 0.034 0.000 0.217 13 G HA3 0.119 4.101 3.960 0.035 0.000 0.217 13 G C -1.407 173.521 174.900 0.046 0.000 1.357 13 G CA -1.042 44.081 45.100 0.037 0.000 1.033 13 G HN -0.781 7.532 8.290 0.039 0.000 0.571 14 A N -1.938 120.912 122.820 0.050 0.000 2.256 14 A HA -0.039 4.325 4.320 0.073 0.000 0.276 14 A C -0.109 177.513 177.584 0.063 0.000 1.259 14 A CA 0.075 52.151 52.037 0.064 0.000 0.813 14 A CB 0.850 19.891 19.000 0.068 0.000 1.200 14 A HN -0.108 8.068 8.150 0.044 0.000 0.506 15 V N -1.642 118.314 119.914 0.071 0.000 2.843 15 V HA -0.210 4.038 4.120 0.062 -0.091 0.305 15 V C -0.511 175.607 176.094 0.040 0.000 1.065 15 V CA 1.046 63.380 62.300 0.057 0.000 1.116 15 V CB 0.803 32.656 31.823 0.049 0.000 0.968 15 V HN -0.297 7.945 8.190 0.087 0.000 0.487 16 E N 4.957 125.178 120.200 0.036 0.000 2.416 16 E HA 0.188 4.550 4.350 0.020 0.000 0.273 16 E C -0.380 176.231 176.600 0.018 0.000 0.935 16 E CA -1.674 54.741 56.400 0.025 0.000 0.784 16 E CB 3.807 33.524 29.700 0.027 0.000 1.301 16 E HN 0.036 8.587 8.360 0.042 -0.166 0.454 17 A N 0.717 123.543 122.820 0.010 0.000 1.879 17 A HA -0.379 3.941 4.320 0.000 0.000 0.234 17 A C -0.106 177.482 177.584 0.006 0.000 1.742 17 A CA 3.297 55.336 52.037 0.004 0.000 0.775 17 A CB -0.060 18.940 19.000 0.000 0.000 0.849 17 A HN 0.464 8.620 8.150 0.009 0.000 0.487 18 E N -1.467 118.737 120.200 0.007 0.000 2.969 18 E HA 0.715 5.403 4.350 0.009 -0.333 0.213 18 E C -1.264 175.347 176.600 0.020 0.000 1.107 18 E CA -2.340 54.064 56.400 0.006 0.000 1.007 18 E CB 0.086 29.779 29.700 -0.010 0.000 1.326 18 E HN -0.047 8.317 8.360 0.005 0.000 0.432 19 D N 2.326 122.750 120.400 0.040 0.000 2.564 19 D HA 0.364 5.120 4.640 0.083 -0.067 0.273 19 D C -0.876 175.488 176.300 0.105 0.000 1.192 19 D CA -0.902 53.143 54.000 0.075 0.000 1.080 19 D CB 2.414 43.257 40.800 0.072 0.000 1.160 19 D HN -0.332 8.059 8.370 0.035 0.000 0.607 20 R N -0.861 119.735 120.500 0.159 0.000 2.518 20 R HA 0.778 5.361 4.340 0.114 -0.174 0.296 20 R C -0.681 175.673 176.300 0.091 0.000 1.080 20 R CA -0.650 55.555 56.100 0.174 0.000 0.922 20 R CB 2.209 32.771 30.300 0.436 0.000 1.184 20 R HN -0.379 7.988 8.270 0.162 0.000 0.445 21 V N 1.223 121.166 119.914 0.049 0.000 3.134 21 V HA 0.810 5.125 4.120 0.048 -0.166 0.313 21 V C -0.700 175.398 176.094 0.006 0.000 1.069 21 V CA -2.690 59.637 62.300 0.046 0.000 1.048 21 V CB 2.184 34.064 31.823 0.096 0.000 1.119 21 V HN 0.948 9.074 8.190 0.038 0.087 0.461 22 T N 4.322 118.891 114.554 0.026 0.000 2.809 22 T HA 0.360 4.852 4.350 -0.011 -0.148 0.296 22 T C -1.365 173.388 174.700 0.088 0.000 1.015 22 T CA 0.374 62.484 62.100 0.017 0.000 0.954 22 T CB 0.003 68.857 68.868 -0.023 0.000 0.950 22 T HN -0.049 8.124 8.240 0.050 0.097 0.450 23 I N 1.121 121.782 120.570 0.151 0.000 2.828 23 I HA 0.762 5.163 4.170 0.154 -0.138 0.302 23 I C -2.574 173.663 176.117 0.201 0.000 1.101 23 I CA -2.912 58.519 61.300 0.219 0.000 1.031 23 I CB 4.350 42.576 38.000 0.377 0.000 1.231 23 I HN 0.970 9.153 8.210 0.149 0.116 0.427 24 D N 1.044 121.503 120.400 0.099 0.000 2.391 24 D HA 0.620 5.177 4.640 -0.125 0.007 0.245 24 D C -1.619 174.674 176.300 -0.012 0.000 1.069 24 D CA -1.227 52.749 54.000 -0.039 0.000 0.831 24 D CB 1.965 42.722 40.800 -0.072 0.000 1.204 24 D HN 0.202 8.620 8.370 0.080 0.000 0.503 25 F N -2.448 117.437 119.950 -0.109 0.000 2.664 25 F HA 0.908 5.476 4.527 -0.135 -0.122 0.317 25 F C -2.314 173.333 175.800 -0.255 0.000 1.108 25 F CA -2.347 55.560 58.000 -0.155 0.000 0.957 25 F CB 3.451 42.405 39.000 -0.077 0.000 1.365 25 F HN 0.615 8.373 8.300 -0.717 0.112 0.475 26 T N 2.413 117.059 114.554 0.153 0.000 3.335 26 T HA 0.476 4.842 4.350 -0.143 -0.102 0.321 26 T C -0.611 174.122 174.700 0.054 0.000 0.960 26 T CA -0.117 61.976 62.100 -0.012 0.000 1.034 26 T CB 1.988 70.808 68.868 -0.080 0.000 1.040 26 T HN 0.293 8.567 8.240 0.237 0.109 0.454 27 G N 3.521 112.322 108.800 0.002 0.000 2.682 27 G HA2 0.333 4.352 3.960 0.098 0.000 0.290 27 G HA3 0.333 4.664 3.960 0.274 -0.206 0.290 27 G C -2.924 172.031 174.900 0.093 0.000 1.425 27 G CA -0.619 44.549 45.100 0.114 0.000 0.807 27 G HN 0.310 8.391 8.290 -0.127 0.133 0.482 28 S N -1.850 113.962 115.700 0.187 0.000 0.000 28 S HA 0.603 5.227 4.470 0.193 -0.038 0.000 28 S C -0.769 174.065 174.600 0.389 0.000 0.000 28 S CA -1.189 57.149 58.200 0.230 0.000 0.000 28 S CB 3.447 66.735 63.200 0.147 0.000 0.000 28 S HN -0.034 8.388 8.310 0.187 0.000 0.000 29 V N 1.221 121.371 119.914 0.394 0.000 3.405 29 V HA 0.157 4.430 4.120 0.254 0.000 0.211 29 V C 0.094 176.251 176.094 0.106 0.000 1.151 29 V CA 0.942 63.392 62.300 0.250 0.000 1.323 29 V CB 1.504 33.364 31.823 0.062 0.000 1.357 29 V HN -0.310 8.096 8.190 0.361 0.000 0.506 30 D N 0.288 120.732 120.400 0.072 0.000 2.706 30 D HA 0.132 4.789 4.640 0.029 0.000 0.236 30 D C -0.121 176.210 176.300 0.051 0.000 1.231 30 D CA 0.056 54.080 54.000 0.039 0.000 0.828 30 D CB -0.029 40.779 40.800 0.012 0.000 1.015 30 D HN 0.035 8.455 8.370 0.083 0.000 0.484 31 G N -1.898 106.945 108.800 0.071 0.000 2.176 31 G HA2 -0.281 3.715 3.960 0.060 0.000 0.232 31 G HA3 -0.281 3.706 3.960 0.045 0.000 0.232 31 G C -1.197 173.745 174.900 0.070 0.000 0.986 31 G CA -0.156 44.981 45.100 0.061 0.000 0.643 31 G HN -0.252 7.987 8.290 0.092 0.107 0.522 32 E N 0.119 120.378 120.200 0.098 0.000 2.265 32 E HA 0.223 4.615 4.350 0.071 0.000 0.262 32 E C -1.099 175.597 176.600 0.160 0.000 0.889 32 E CA -1.223 55.236 56.400 0.098 0.000 0.789 32 E CB 1.732 31.479 29.700 0.078 0.000 1.221 32 E HN -0.078 8.284 8.360 0.116 0.067 0.414 33 E N 4.321 124.580 120.200 0.099 0.000 2.498 33 E HA -0.220 4.260 4.350 0.084 -0.080 0.252 33 E C -0.904 175.719 176.600 0.038 0.000 1.025 33 E CA 0.913 57.333 56.400 0.034 0.000 0.938 33 E CB -0.412 29.243 29.700 -0.075 0.000 0.947 33 E HN 0.381 8.776 8.360 0.059 0.000 0.478 34 F N 5.064 125.023 119.950 0.016 0.000 2.318 34 F HA 0.126 4.651 4.527 -0.003 0.000 0.179 34 F C 1.166 176.953 175.800 -0.021 0.000 0.680 34 F CA -0.572 57.428 58.000 0.001 0.000 1.053 34 F CB -0.861 38.146 39.000 0.012 0.000 2.274 34 F HN -0.186 8.176 8.300 0.103 0.000 0.708 35 E N 0.721 120.984 120.200 0.105 0.000 2.008 35 E HA -0.176 4.144 4.350 -0.050 0.000 0.191 35 E C 2.590 179.007 176.600 -0.305 0.000 0.986 35 E CA 2.823 59.201 56.400 -0.037 0.000 0.807 35 E CB -0.308 29.469 29.700 0.129 0.000 0.766 35 E HN 0.270 9.021 8.360 0.652 0.000 0.450 36 G N -2.750 105.767 108.800 -0.471 0.000 3.124 36 G HA2 0.004 3.721 3.960 -0.406 0.000 0.212 36 G HA3 0.004 3.789 3.960 -0.293 0.000 0.212 36 G C 0.391 174.812 174.900 -0.798 0.000 1.181 36 G CA -0.326 44.462 45.100 -0.520 0.000 0.803 36 G HN 0.164 8.294 8.290 -0.266 0.000 0.529 37 G N -1.257 106.962 108.800 -0.969 0.000 2.564 37 G HA2 -0.250 3.425 3.960 -0.699 0.000 0.216 37 G HA3 -0.250 3.357 3.960 -0.556 0.020 0.216 37 G C -1.074 173.556 174.900 -0.449 0.000 1.124 37 G CA 0.578 45.269 45.100 -0.682 0.000 0.764 37 G HN -0.532 6.951 8.290 -0.994 0.210 0.550 38 K N -2.710 117.378 120.400 -0.520 0.000 2.588 38 K HA 0.651 4.847 4.320 -0.498 -0.176 0.250 38 K C -2.456 173.727 176.600 -0.695 0.000 0.972 38 K CA -1.320 54.660 56.287 -0.512 0.000 0.821 38 K CB 2.429 34.737 32.500 -0.321 0.000 1.249 38 K HN -0.967 6.858 8.250 -0.555 0.093 0.442 39 A N 4.893 127.109 122.820 -1.006 0.000 2.435 39 A HA 0.538 4.480 4.320 -0.631 0.000 0.304 39 A C -1.643 175.599 177.584 -0.571 0.000 1.064 39 A CA -1.088 50.385 52.037 -0.940 0.000 0.727 39 A CB 3.246 21.270 19.000 -1.626 0.000 1.284 39 A HN 1.081 8.459 8.150 -1.067 0.131 0.415 40 S N 0.663 116.174 115.700 -0.316 0.000 2.877 40 S HA -0.073 4.288 4.470 -0.182 0.000 0.230 40 S C -0.545 174.005 174.600 -0.082 0.000 0.999 40 S CA 0.708 58.803 58.200 -0.176 0.000 0.866 40 S CB 0.949 64.067 63.200 -0.136 0.000 0.819 40 S HN 0.282 8.424 8.310 -0.280 0.000 0.607 41 D N 0.317 120.687 120.400 -0.050 0.000 2.638 41 D HA 0.051 4.692 4.640 0.002 0.000 0.245 41 D C -1.682 174.672 176.300 0.090 0.000 1.176 41 D CA -1.133 52.867 54.000 0.001 0.000 0.996 41 D CB -1.593 39.191 40.800 -0.027 0.000 1.012 41 D HN -0.216 8.111 8.370 -0.072 0.000 0.515 42 F N 3.459 123.368 119.950 -0.068 0.000 2.375 42 F HA 0.174 4.687 4.527 -0.023 0.000 0.362 42 F C -1.803 174.016 175.800 0.031 0.000 1.129 42 F CA -1.862 56.133 58.000 -0.009 0.000 1.154 42 F CB 1.001 40.037 39.000 0.060 0.000 1.205 42 F HN 0.687 8.951 8.300 0.188 0.149 0.513 43 V N 10.105 129.867 119.914 -0.254 0.000 2.370 43 V HA 0.189 4.419 4.120 -0.176 -0.216 0.257 43 V C -0.840 174.994 176.094 -0.433 0.000 1.064 43 V CA 0.038 62.182 62.300 -0.260 0.000 0.975 43 V CB -0.719 31.014 31.823 -0.149 0.000 1.067 43 V HN 0.354 8.462 8.190 -0.137 0.000 0.485 44 L N 7.946 128.947 121.223 -0.371 0.000 2.312 44 L HA 0.237 4.264 4.340 -0.522 0.000 0.281 44 L C -1.654 175.153 176.870 -0.106 0.000 1.070 44 L CA -1.443 53.185 54.840 -0.353 0.000 0.805 44 L CB 2.825 44.708 42.059 -0.294 0.000 1.174 44 L HN 0.335 8.425 8.230 -0.232 0.000 0.434 45 A N 5.410 128.190 122.820 -0.066 0.000 2.366 45 A HA 0.324 4.839 4.320 0.062 -0.158 0.322 45 A C -0.355 177.238 177.584 0.016 0.000 1.397 45 A CA -1.728 50.320 52.037 0.019 0.000 0.984 45 A CB 0.353 19.372 19.000 0.032 0.000 1.149 45 A HN 0.436 8.518 8.150 -0.114 0.000 0.540 46 M N 7.226 126.844 119.600 0.030 0.000 2.842 46 M HA -0.291 4.208 4.480 0.031 0.000 0.314 46 M C 0.680 176.993 176.300 0.022 0.000 1.646 46 M CA 0.468 55.785 55.300 0.030 0.000 1.484 46 M CB -1.314 31.307 32.600 0.035 0.000 1.727 46 M HN 0.570 8.782 8.290 0.045 0.105 0.468 47 G N 2.504 111.317 108.800 0.021 0.000 2.141 47 G HA2 -0.389 3.580 3.960 0.015 0.000 0.195 47 G HA3 -0.389 3.575 3.960 0.007 0.000 0.195 47 G C -0.870 174.035 174.900 0.008 0.000 1.012 47 G CA 0.451 45.559 45.100 0.013 0.000 0.696 47 G HN 0.195 8.503 8.290 0.029 0.000 0.508 48 Q N -0.540 119.270 119.800 0.016 0.000 2.534 48 Q HA 0.131 4.467 4.340 -0.008 0.000 0.207 48 Q C 0.813 176.827 176.000 0.024 0.000 0.735 48 Q CA 0.824 56.630 55.803 0.006 0.000 0.904 48 Q CB 2.822 31.558 28.738 -0.003 0.000 1.294 48 Q HN -0.258 8.028 8.270 0.026 0.000 0.553 49 G N 0.015 108.856 108.800 0.068 0.000 3.541 49 G HA2 0.109 4.133 3.960 0.107 0.000 0.253 49 G HA3 0.109 4.200 3.960 0.220 0.000 0.253 49 G C -1.164 173.909 174.900 0.290 0.000 1.017 49 G CA -0.593 44.611 45.100 0.173 0.000 1.832 49 G HN -0.369 7.953 8.290 0.053 0.000 0.649 50 R N -0.287 120.308 120.500 0.159 0.000 3.225 50 R HA -0.549 3.837 4.340 0.077 0.000 0.245 50 R C -0.900 175.469 176.300 0.114 0.000 0.928 50 R CA 0.595 56.787 56.100 0.153 0.000 0.632 50 R CB -0.860 29.604 30.300 0.274 0.000 1.038 50 R HN -0.327 7.898 8.270 0.071 0.087 0.461 51 M N -0.992 118.661 119.600 0.087 0.000 2.987 51 M HA -0.267 4.301 4.480 0.146 0.000 0.331 51 M C -0.716 175.623 176.300 0.066 0.000 1.766 51 M CA 1.086 56.445 55.300 0.098 0.000 1.445 51 M CB -1.053 31.593 32.600 0.076 0.000 1.925 51 M HN -0.057 8.278 8.290 0.074 0.000 0.467 52 I N 2.082 122.679 120.570 0.045 0.000 3.194 52 I HA 0.199 4.338 4.170 -0.051 0.000 0.283 52 I C -0.341 175.744 176.117 -0.053 0.000 1.199 52 I CA -2.123 59.144 61.300 -0.055 0.000 1.328 52 I CB -1.024 36.861 38.000 -0.191 0.000 1.404 52 I HN -0.321 7.944 8.210 0.091 0.000 0.618 53 P HA -0.200 4.397 4.420 -0.062 -0.214 0.219 53 P C 0.711 177.941 177.300 -0.116 0.000 1.144 53 P CA 2.072 65.122 63.100 -0.084 0.000 0.806 53 P CB -0.348 31.301 31.700 -0.086 0.000 0.771 54 G N -2.627 106.057 108.800 -0.194 0.000 2.425 54 G HA2 -0.225 3.580 3.960 -0.223 0.000 0.213 54 G HA3 -0.225 3.656 3.960 -0.473 -0.205 0.213 54 G C 0.767 175.532 174.900 -0.225 0.000 1.201 54 G CA 0.925 45.849 45.100 -0.294 0.000 0.799 54 G HN 0.257 8.369 8.290 -0.213 0.051 0.534 55 F N 1.260 121.182 119.950 -0.046 0.000 2.146 55 F HA -0.282 4.306 4.527 0.101 0.000 0.298 55 F C 1.828 177.627 175.800 -0.002 0.000 1.096 55 F CA 2.067 60.087 58.000 0.034 0.000 1.275 55 F CB -0.002 39.040 39.000 0.071 0.000 1.008 55 F HN -0.647 7.520 8.300 -0.222 0.000 0.480 56 E N -2.860 117.422 120.200 0.136 0.000 2.331 56 E HA -0.349 4.031 4.350 0.050 0.000 0.199 56 E C 1.575 178.147 176.600 -0.047 0.000 1.008 56 E CA 2.204 58.625 56.400 0.035 0.000 0.843 56 E CB -0.843 28.860 29.700 0.006 0.000 0.761 56 E HN 0.228 8.663 8.360 0.124 0.000 0.507 57 D N 0.248 120.609 120.400 -0.066 0.000 2.191 57 D HA -0.116 4.442 4.640 -0.136 0.000 0.221 57 D C 2.265 178.418 176.300 -0.244 0.000 1.006 57 D CA 2.659 56.579 54.000 -0.134 0.000 0.910 57 D CB 0.214 40.945 40.800 -0.116 0.000 1.031 57 D HN -0.866 7.305 8.370 -0.036 0.178 0.447 58 G N -0.486 108.112 108.800 -0.335 0.000 2.414 58 G HA2 -0.157 3.164 3.960 -1.066 0.000 0.215 58 G HA3 -0.157 2.898 3.960 -1.509 0.000 0.215 58 G C 1.615 176.031 174.900 -0.805 0.000 1.188 58 G CA 1.863 46.330 45.100 -1.054 0.000 0.783 58 G HN -0.618 7.564 8.290 -0.180 0.000 0.537 59 I N -0.045 120.496 120.570 -0.049 0.000 3.539 59 I HA -0.171 4.230 4.170 0.385 0.000 0.297 59 I C -0.534 175.645 176.117 0.103 0.000 1.284 59 I CA -0.990 60.466 61.300 0.261 0.000 1.355 59 I CB -2.340 35.942 38.000 0.471 0.000 1.144 59 I HN -0.531 7.751 8.210 0.119 0.000 0.495 60 K N 0.155 120.520 120.400 -0.058 0.000 2.020 60 K HA -0.304 4.048 4.320 -0.109 -0.097 0.212 60 K C 0.884 177.476 176.600 -0.013 0.000 1.050 60 K CA 2.269 58.470 56.287 -0.143 0.000 0.929 60 K CB 0.494 32.677 32.500 -0.529 0.000 0.714 60 K HN 0.203 8.193 8.250 -0.156 0.166 0.443 61 G N -2.673 106.191 108.800 0.107 0.000 2.327 61 G HA2 -0.168 3.905 3.960 0.189 0.000 0.159 61 G HA3 -0.168 3.854 3.960 0.105 0.000 0.159 61 G C -1.572 173.451 174.900 0.205 0.000 1.056 61 G CA -0.112 45.081 45.100 0.155 0.000 0.751 61 G HN 0.014 8.415 8.290 0.185 0.000 0.488 62 H N -4.701 114.393 119.070 0.041 0.000 3.457 62 H HA 0.176 4.752 4.556 0.033 0.000 0.255 62 H C -0.621 174.736 175.328 0.047 0.000 1.082 62 H CA -0.772 55.295 56.048 0.032 0.000 1.189 62 H CB 1.471 31.239 29.762 0.010 0.000 1.511 62 H HN 0.113 8.765 8.280 0.621 0.000 0.527 63 K N 0.716 121.110 120.400 -0.011 0.000 2.499 63 K HA 0.165 4.419 4.320 -0.110 0.000 0.215 63 K C -1.717 174.929 176.600 0.075 0.000 1.041 63 K CA -1.621 54.620 56.287 -0.076 0.000 1.031 63 K CB -0.883 31.514 32.500 -0.171 0.000 1.479 63 K HN -0.189 8.204 8.250 0.239 0.000 0.518 64 A N 2.042 124.900 122.820 0.063 0.000 2.535 64 A HA -0.121 4.372 4.320 0.096 -0.116 0.290 64 A C 0.684 178.302 177.584 0.057 0.000 1.270 64 A CA 1.131 53.210 52.037 0.070 0.000 0.937 64 A CB -0.994 18.035 19.000 0.050 0.000 1.096 64 A HN 0.361 8.536 8.150 0.042 0.000 0.534 65 G N 1.775 110.620 108.800 0.075 0.000 2.173 65 G HA2 -0.330 3.729 3.960 0.041 0.000 0.174 65 G HA3 -0.330 3.651 3.960 0.034 0.000 0.174 65 G C -1.185 173.749 174.900 0.058 0.000 1.025 65 G CA -0.320 44.810 45.100 0.050 0.000 0.706 65 G HN -0.110 8.182 8.290 0.106 0.061 0.499 66 E N -0.976 119.289 120.200 0.110 0.000 2.250 66 E HA 0.129 4.537 4.350 0.097 0.000 0.265 66 E C -1.693 174.944 176.600 0.062 0.000 1.033 66 E CA -1.545 54.943 56.400 0.146 0.000 0.888 66 E CB 2.079 31.956 29.700 0.296 0.000 1.151 66 E HN -0.612 7.753 8.360 0.152 0.086 0.412 67 E N -0.721 119.517 120.200 0.063 0.000 2.235 67 E HA 0.312 4.662 4.350 -0.273 -0.164 0.252 67 E C -1.385 175.226 176.600 0.019 0.000 0.886 67 E CA -1.192 55.159 56.400 -0.083 0.000 0.767 67 E CB 1.013 30.693 29.700 -0.033 0.000 1.205 67 E HN 0.149 8.590 8.360 0.134 0.000 0.421 68 F N 0.931 120.934 119.950 0.089 0.000 2.650 68 F HA 0.423 4.988 4.527 0.064 0.000 0.320 68 F C -2.365 173.488 175.800 0.088 0.000 1.091 68 F CA -1.989 56.060 58.000 0.082 0.000 0.962 68 F CB 1.855 40.910 39.000 0.091 0.000 1.363 68 F HN 0.842 8.400 8.300 -1.052 0.111 0.482 69 T N 2.095 116.848 114.554 0.331 0.000 2.840 69 T HA 0.190 4.737 4.350 0.188 -0.084 0.287 69 T C -1.381 173.441 174.700 0.203 0.000 0.991 69 T CA -0.573 61.655 62.100 0.213 0.000 0.964 69 T CB 1.241 70.180 68.868 0.119 0.000 0.954 69 T HN -0.170 8.272 8.240 0.338 0.000 0.438 70 I N 1.093 121.757 120.570 0.156 0.000 3.145 70 I HA 0.601 4.783 4.170 0.021 0.000 0.313 70 I C -2.640 173.413 176.117 -0.108 0.000 1.122 70 I CA -3.678 57.637 61.300 0.024 0.000 0.987 70 I CB 3.802 41.807 38.000 0.007 0.000 1.236 70 I HN 0.091 8.401 8.210 0.167 0.000 0.453 71 D N 0.019 120.317 120.400 -0.169 0.000 2.225 71 D HA 0.029 4.531 4.640 -0.229 0.000 0.249 71 D C -1.277 174.768 176.300 -0.424 0.000 1.052 71 D CA -0.633 53.222 54.000 -0.241 0.000 0.909 71 D CB 1.103 41.812 40.800 -0.153 0.000 1.186 71 D HN -0.129 8.158 8.370 -0.138 0.000 0.431 72 V N -5.038 114.549 119.914 -0.544 0.000 2.777 72 V HA 0.479 4.264 4.120 -0.560 0.000 0.306 72 V C -1.627 174.250 176.094 -0.362 0.000 1.112 72 V CA -1.483 60.423 62.300 -0.656 0.000 0.917 72 V CB 2.903 33.972 31.823 -1.256 0.000 1.018 72 V HN 0.279 8.187 8.190 -0.469 0.000 0.426 73 T N 6.354 120.785 114.554 -0.204 0.000 3.109 73 T HA 0.298 4.955 4.350 0.064 -0.269 0.311 73 T C -1.052 173.675 174.700 0.044 0.000 1.011 73 T CA -1.082 61.008 62.100 -0.016 0.000 1.026 73 T CB 2.742 71.581 68.868 -0.048 0.000 1.047 73 T HN -0.070 8.006 8.240 -0.274 0.000 0.448 74 F N 6.091 125.998 119.950 -0.070 0.000 2.412 74 F HA 0.228 4.742 4.527 -0.022 0.000 0.348 74 F C -0.266 175.581 175.800 0.078 0.000 1.102 74 F CA -2.207 55.782 58.000 -0.018 0.000 1.196 74 F CB -0.358 38.593 39.000 -0.082 0.000 1.144 74 F HN -0.456 8.032 8.300 0.513 0.120 0.541 75 P HA -0.017 4.469 4.420 0.111 0.000 0.282 75 P C 0.010 177.416 177.300 0.177 0.000 1.286 75 P CA -0.767 62.428 63.100 0.158 0.000 0.777 75 P CB 0.974 32.737 31.700 0.104 0.000 1.184 76 E N -2.411 117.794 120.200 0.009 0.000 2.358 76 E HA -0.238 3.915 4.350 -0.328 0.000 0.195 76 E C 1.064 177.324 176.600 -0.567 0.000 1.010 76 E CA 1.961 58.180 56.400 -0.301 0.000 0.856 76 E CB 0.076 29.684 29.700 -0.154 0.000 0.795 76 E HN 0.234 8.603 8.360 0.015 0.000 0.504 77 E N -3.530 116.569 120.200 -0.169 0.000 2.140 77 E HA -0.205 4.047 4.350 -0.164 0.000 0.191 77 E C 0.942 177.569 176.600 0.046 0.000 0.973 77 E CA 1.375 57.718 56.400 -0.096 0.000 0.829 77 E CB -0.381 29.299 29.700 -0.033 0.000 0.781 77 E HN -0.286 8.006 8.360 -0.047 0.041 0.466 78 Y N 2.011 122.365 120.300 0.089 0.000 3.028 78 Y HA -0.009 4.668 4.550 0.212 0.000 0.381 78 Y C -1.622 174.517 175.900 0.398 0.000 1.139 78 Y CA -1.926 56.332 58.100 0.265 0.000 2.013 78 Y CB -2.108 36.579 38.460 0.379 0.000 2.146 78 Y HN -0.169 8.281 8.280 0.282 0.000 0.412 79 H N 3.753 123.023 119.070 0.332 0.000 2.726 79 H HA 0.100 4.788 4.556 0.220 0.000 0.244 79 H C -1.603 173.843 175.328 0.196 0.000 1.669 79 H CA -1.626 54.556 56.048 0.223 0.000 1.293 79 H CB -0.933 28.906 29.762 0.129 0.000 1.640 79 H HN -0.200 8.208 8.280 0.345 0.079 0.553 80 A N 3.676 126.711 122.820 0.359 0.000 2.363 80 A HA 0.137 4.587 4.320 0.217 0.000 0.270 80 A C 0.427 178.088 177.584 0.127 0.000 1.121 80 A CA -0.605 51.581 52.037 0.248 0.000 0.800 80 A CB 1.264 20.463 19.000 0.331 0.000 1.052 80 A HN -0.647 7.773 8.150 0.449 0.000 0.493 81 E N 4.421 124.681 120.200 0.101 0.000 2.333 81 E HA -0.483 3.892 4.350 0.043 0.000 0.200 81 E C 0.020 176.648 176.600 0.045 0.000 1.010 81 E CA 2.641 59.077 56.400 0.059 0.000 0.841 81 E CB -0.447 29.287 29.700 0.056 0.000 0.757 81 E HN 0.702 9.129 8.360 0.111 0.000 0.508 82 N N -3.501 115.237 118.700 0.064 0.000 2.368 82 N HA -0.128 4.640 4.740 0.047 0.000 0.178 82 N C 0.185 175.713 175.510 0.030 0.000 1.021 82 N CA 1.822 54.906 53.050 0.056 0.000 0.875 82 N CB 0.170 38.707 38.487 0.084 0.000 1.020 82 N HN -0.224 8.149 8.380 0.092 0.062 0.433 83 L N -5.170 116.045 121.223 -0.014 0.000 3.410 83 L HA 0.381 4.686 4.340 -0.059 0.000 0.309 83 L C -1.534 175.194 176.870 -0.237 0.000 1.254 83 L CA -1.805 52.958 54.840 -0.128 0.000 1.048 83 L CB 0.041 41.976 42.059 -0.207 0.000 1.442 83 L HN -0.873 7.370 8.230 0.021 0.000 0.615 84 K N -0.038 120.303 120.400 -0.100 0.000 2.579 84 K HA -0.350 4.284 4.320 0.129 -0.236 0.277 84 K C 1.260 177.740 176.600 -0.201 0.000 0.985 84 K CA 0.926 57.170 56.287 -0.072 0.000 1.088 84 K CB -0.900 31.524 32.500 -0.127 0.000 0.836 84 K HN 0.047 8.185 8.250 -0.033 0.093 0.487 85 G N 1.247 110.043 108.800 -0.007 0.000 2.412 85 G HA2 -0.471 3.833 3.960 0.274 0.000 0.297 85 G HA3 -0.471 3.418 3.960 -0.118 0.000 0.297 85 G C -0.383 174.475 174.900 -0.070 0.000 0.965 85 G CA 0.837 45.955 45.100 0.031 0.000 1.134 85 G HN 0.195 8.698 8.290 0.355 0.000 0.511 86 K N 0.663 121.005 120.400 -0.097 0.000 2.150 86 K HA -0.005 4.125 4.320 -0.316 0.000 0.261 86 K C -1.507 175.072 176.600 -0.034 0.000 1.127 86 K CA -1.011 55.161 56.287 -0.193 0.000 0.989 86 K CB -0.413 31.913 32.500 -0.289 0.000 1.475 86 K HN -0.566 7.629 8.250 -0.090 0.000 0.391 87 A N 6.923 129.698 122.820 -0.074 0.000 2.671 87 A HA 0.015 4.327 4.320 -0.013 0.000 0.306 87 A C -1.383 176.163 177.584 -0.062 0.000 1.473 87 A CA -0.126 51.885 52.037 -0.044 0.000 1.155 87 A CB -0.640 18.339 19.000 -0.035 0.000 1.123 87 A HN 0.118 8.194 8.150 -0.123 0.000 0.545 88 A N 3.338 126.128 122.820 -0.050 0.000 2.548 88 A HA 0.248 4.608 4.320 0.065 0.000 0.282 88 A C -2.679 174.856 177.584 -0.081 0.000 1.288 88 A CA -1.090 50.976 52.037 0.048 0.000 0.748 88 A CB 3.352 22.605 19.000 0.422 0.000 1.339 88 A HN 0.768 8.863 8.150 -0.092 0.000 0.475 89 K N -1.493 118.947 120.400 0.067 0.000 2.371 89 K HA 0.399 4.625 4.320 -0.158 0.000 0.251 89 K C -2.072 174.716 176.600 0.313 0.000 0.934 89 K CA -1.143 55.157 56.287 0.021 0.000 0.798 89 K CB 3.660 36.196 32.500 0.061 0.000 1.204 89 K HN 0.774 9.067 8.250 0.266 0.117 0.427 90 F N 2.124 122.004 119.950 -0.116 0.000 2.613 90 F HA 0.340 4.837 4.527 -0.051 0.000 0.314 90 F C -2.294 173.469 175.800 -0.061 0.000 1.075 90 F CA -3.001 54.910 58.000 -0.149 0.000 0.945 90 F CB 4.556 43.238 39.000 -0.530 0.000 1.310 90 F HN 0.447 8.739 8.300 -0.014 0.000 0.467 91 A N 1.221 124.164 122.820 0.205 0.000 2.360 91 A HA 0.356 4.814 4.320 0.115 -0.069 0.309 91 A C -1.963 175.677 177.584 0.094 0.000 1.311 91 A CA -1.192 50.915 52.037 0.118 0.000 0.805 91 A CB 1.034 20.078 19.000 0.075 0.000 1.144 91 A HN 0.363 8.549 8.150 0.228 0.101 0.486 92 I N 3.236 123.791 120.570 -0.026 0.000 2.793 92 I HA 0.223 4.610 4.170 0.146 -0.129 0.313 92 I C -1.374 174.333 176.117 -0.683 0.000 0.998 92 I CA -1.664 59.540 61.300 -0.160 0.000 1.140 92 I CB 3.213 41.226 38.000 0.023 0.000 1.327 92 I HN 0.263 8.476 8.210 0.004 0.000 0.491 93 N N 1.630 120.083 118.700 -0.411 0.000 2.577 93 N HA 0.306 4.787 4.740 -0.558 -0.075 0.275 93 N C -1.482 173.959 175.510 -0.115 0.000 1.091 93 N CA -1.005 51.836 53.050 -0.348 0.000 0.843 93 N CB 2.229 40.627 38.487 -0.147 0.000 1.295 93 N HN 0.154 8.368 8.380 -0.131 0.087 0.530 94 L N 5.070 126.305 121.223 0.019 0.000 2.473 94 L HA -0.167 4.328 4.340 0.258 0.000 0.268 94 L C -1.469 175.485 176.870 0.140 0.000 1.215 94 L CA 1.210 56.200 54.840 0.250 0.000 0.823 94 L CB 1.218 43.570 42.059 0.488 0.000 1.099 94 L HN 0.375 8.573 8.230 -0.053 0.000 0.483 95 K N -0.691 119.784 120.400 0.124 0.000 2.712 95 K HA 0.127 4.598 4.320 0.066 -0.112 0.311 95 K C -0.366 176.271 176.600 0.062 0.000 1.218 95 K CA -0.171 56.159 56.287 0.072 0.000 0.987 95 K CB 2.035 34.560 32.500 0.040 0.000 3.372 95 K HN -0.188 8.151 8.250 0.149 0.000 1.126 96 K N 2.716 123.137 120.400 0.035 0.000 2.294 96 K HA -0.120 4.214 4.320 0.023 0.000 0.288 96 K C -1.319 175.300 176.600 0.033 0.000 1.072 96 K CA 0.262 56.561 56.287 0.019 0.000 0.960 96 K CB -0.598 31.891 32.500 -0.018 0.000 1.043 96 K HN 0.039 8.303 8.250 0.024 0.000 0.455 97 V N 6.595 126.540 119.914 0.053 0.000 2.313 97 V HA 0.154 4.314 4.120 0.066 0.000 0.278 97 V C -1.995 174.135 176.094 0.060 0.000 1.017 97 V CA -1.655 60.686 62.300 0.068 0.000 0.823 97 V CB 1.612 33.493 31.823 0.096 0.000 1.010 97 V HN -0.072 8.149 8.190 0.053 0.000 0.443 98 E N 7.841 128.079 120.200 0.062 0.000 2.404 98 E HA 0.418 4.803 4.350 0.060 0.000 0.264 98 E C -1.517 175.137 176.600 0.090 0.000 0.946 98 E CA -3.081 53.361 56.400 0.069 0.000 0.806 98 E CB 3.159 32.897 29.700 0.063 0.000 1.334 98 E HN -0.568 7.831 8.360 0.064 0.000 0.429 99 E N 0.477 120.730 120.200 0.088 0.000 2.079 99 E HA 0.103 4.873 4.350 0.081 -0.371 0.252 99 E C -0.796 175.870 176.600 0.109 0.000 0.992 99 E CA -1.574 54.877 56.400 0.084 0.000 0.829 99 E CB -0.499 29.235 29.700 0.057 0.000 1.158 99 E HN 0.494 8.976 8.360 0.079 -0.074 0.435 100 R N 4.838 125.431 120.500 0.156 0.000 2.543 100 R HA -0.055 4.425 4.340 0.233 0.000 0.277 100 R C -1.251 175.060 176.300 0.019 0.000 1.074 100 R CA 0.174 56.378 56.100 0.172 0.000 1.076 100 R CB 0.781 31.258 30.300 0.296 0.000 0.993 100 R HN -0.500 7.868 8.270 0.164 0.000 0.459 101 E N 2.354 122.529 120.200 -0.042 0.000 2.874 101 E HA 0.116 4.415 4.350 -0.085 0.000 0.320 101 E C -1.179 175.340 176.600 -0.135 0.000 1.141 101 E CA -0.963 55.392 56.400 -0.076 0.000 0.774 101 E CB 0.949 30.631 29.700 -0.029 0.000 1.542 101 E HN 0.198 8.542 8.360 -0.027 0.000 0.380 102 L N 1.535 122.622 121.223 -0.228 0.000 2.007 102 L HA 0.013 4.201 4.340 -0.254 0.000 0.205 102 L C -0.919 175.861 176.870 -0.150 0.000 1.073 102 L CA 1.343 56.031 54.840 -0.253 0.000 0.744 102 L CB -1.687 40.152 42.059 -0.366 0.000 0.898 102 L HN -0.025 8.052 8.230 -0.255 0.000 0.435 103 P HA 0.082 4.455 4.420 -0.079 0.000 0.280 103 P C -1.345 175.918 177.300 -0.062 0.000 1.244 103 P CA -0.853 62.197 63.100 -0.084 0.000 0.784 103 P CB 0.505 32.159 31.700 -0.077 0.000 0.913 104 E N 2.345 122.517 120.200 -0.048 0.000 2.351 104 E HA -0.139 4.191 4.350 -0.034 0.000 0.266 104 E C -0.538 176.044 176.600 -0.030 0.000 1.031 104 E CA 0.056 56.435 56.400 -0.035 0.000 0.911 104 E CB 0.561 30.244 29.700 -0.028 0.000 0.986 104 E HN 0.152 8.483 8.360 -0.048 0.000 0.446 105 L N 7.765 128.972 121.223 -0.026 0.000 2.272 105 L HA 0.285 4.611 4.340 -0.023 0.000 0.284 105 L C -0.347 176.514 176.870 -0.016 0.000 1.045 105 L CA -0.455 54.372 54.840 -0.021 0.000 0.842 105 L CB 0.554 42.601 42.059 -0.020 0.000 1.224 105 L HN 0.356 8.571 8.230 -0.025 0.000 0.430 106 T N 0.000 114.545 114.554 -0.015 0.000 3.816 106 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 106 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 106 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 106 T HN 0.000 8.230 8.240 -0.017 0.000 0.658