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 2k1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDEKKGGET EHINLKVLGQ DNAVVQFKIK KHTPLRKLMN AYCDRAGLSM DATA SEQUENCE QVVRFRFDGQ PINENDTPTS LEMEEGDTIE VYQQQTGG 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 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N -0.015 115.689 115.700 0.006 0.000 2.359 2 S HA -0.281 4.191 4.470 0.004 0.000 0.224 2 S C 0.831 175.434 174.600 0.005 0.000 1.035 2 S CA 2.680 60.883 58.200 0.005 0.000 1.018 2 S CB -0.253 62.949 63.200 0.003 0.000 0.876 2 S HN 0.170 8.484 8.310 0.006 0.000 0.448 3 D N -0.764 119.640 120.400 0.006 0.000 2.392 3 D HA -0.094 4.549 4.640 0.006 0.000 0.228 3 D C 0.422 176.729 176.300 0.011 0.000 1.003 3 D CA 0.984 54.989 54.000 0.008 0.000 0.917 3 D CB 0.011 40.816 40.800 0.008 0.000 0.890 3 D HN 0.104 8.477 8.370 0.006 0.000 0.532 4 E N -2.509 117.698 120.200 0.012 0.000 2.564 4 E HA 0.041 4.403 4.350 0.020 0.000 0.203 4 E C -1.030 175.580 176.600 0.016 0.000 0.867 4 E CA 0.039 56.449 56.400 0.017 0.000 1.250 4 E CB 1.862 31.572 29.700 0.017 0.000 1.215 4 E HN -0.776 7.490 8.360 0.010 0.100 0.566 5 K N -0.808 119.599 120.400 0.012 0.000 3.585 5 K HA -0.346 3.979 4.320 0.010 0.000 0.275 5 K C -0.989 175.620 176.600 0.015 0.000 1.026 5 K CA 0.836 57.130 56.287 0.011 0.000 0.800 5 K CB -1.786 30.717 32.500 0.005 0.000 1.401 5 K HN 0.053 8.309 8.250 0.011 0.000 0.453 6 K N 1.173 121.584 120.400 0.018 0.000 2.655 6 K HA 0.187 4.522 4.320 0.024 0.000 0.213 6 K C -0.499 176.118 176.600 0.029 0.000 1.126 6 K CA 0.041 56.342 56.287 0.024 0.000 1.076 6 K CB -0.774 31.741 32.500 0.025 0.000 1.644 6 K HN 0.186 8.446 8.250 0.017 0.000 0.523 7 G N 1.049 109.867 108.800 0.030 0.000 3.748 7 G HA2 0.056 4.043 3.960 0.044 0.000 0.292 7 G HA3 0.056 4.033 3.960 0.027 0.000 0.292 7 G C -1.558 173.364 174.900 0.036 0.000 3.340 7 G CA 1.023 46.144 45.100 0.035 0.000 0.603 7 G HN -0.136 8.169 8.290 0.025 0.000 0.290 8 G N 1.567 110.398 108.800 0.052 0.000 2.402 8 G HA2 -0.085 3.905 3.960 0.050 0.000 0.301 8 G HA3 -0.085 3.897 3.960 0.037 0.000 0.301 8 G C -1.938 173.013 174.900 0.084 0.000 1.615 8 G CA 0.597 45.728 45.100 0.053 0.000 0.889 8 G HN -0.370 7.961 8.290 0.069 0.000 0.647 9 E N 0.668 120.925 120.200 0.094 0.000 7.527 9 E HA -0.250 4.161 4.350 0.101 0.000 0.353 9 E C -1.447 175.278 176.600 0.209 0.000 0.656 9 E CA -0.157 56.330 56.400 0.145 0.000 1.244 9 E CB 0.983 30.773 29.700 0.151 0.000 0.931 9 E HN 0.093 8.494 8.360 0.068 0.000 0.262 10 T N 4.611 119.235 114.554 0.117 0.000 3.065 10 T HA -0.092 4.248 4.350 -0.017 0.000 0.234 10 T C 0.104 174.755 174.700 -0.080 0.000 1.017 10 T CA 1.128 63.237 62.100 0.014 0.000 1.292 10 T CB 0.249 69.120 68.868 0.004 0.000 1.005 10 T HN -0.061 8.234 8.240 0.093 0.000 0.423 11 E N 3.191 123.393 120.200 0.003 0.000 1.865 11 E HA 0.003 4.294 4.350 -0.097 0.000 0.269 11 E C -1.434 175.217 176.600 0.085 0.000 1.177 11 E CA -0.458 55.940 56.400 -0.003 0.000 0.932 11 E CB -0.679 29.066 29.700 0.074 0.000 1.066 11 E HN 0.023 8.412 8.360 0.048 0.000 0.405 12 H N 1.182 120.279 119.070 0.046 0.000 2.985 12 H HA 0.641 5.314 4.556 0.048 -0.088 0.360 12 H C -1.145 174.203 175.328 0.032 0.000 1.221 12 H CA -2.300 53.774 56.048 0.044 0.000 1.121 12 H CB 2.625 32.416 29.762 0.048 0.000 1.854 12 H HN -0.330 7.740 8.280 -0.350 0.000 0.551 13 I N -4.992 115.728 120.570 0.250 0.000 2.740 13 I HA 0.571 4.834 4.170 0.155 0.000 0.303 13 I C -1.688 174.525 176.117 0.160 0.000 1.044 13 I CA -1.808 59.590 61.300 0.164 0.000 1.064 13 I CB 3.836 41.887 38.000 0.085 0.000 1.249 13 I HN 0.896 9.238 8.210 0.220 0.000 0.433 14 N N 1.929 120.704 118.700 0.125 0.000 2.443 14 N HA 0.635 5.596 4.740 0.083 -0.171 0.295 14 N C -1.268 174.282 175.510 0.067 0.000 1.076 14 N CA -0.629 52.473 53.050 0.086 0.000 0.919 14 N CB 2.967 41.494 38.487 0.066 0.000 1.176 14 N HN 0.322 9.126 8.380 0.114 -0.356 0.487 15 L N 2.370 123.630 121.223 0.062 0.000 2.341 15 L HA 0.360 4.739 4.340 0.065 0.000 0.278 15 L C -1.280 175.576 176.870 -0.024 0.000 1.005 15 L CA -0.857 54.017 54.840 0.058 0.000 0.818 15 L CB 1.781 43.909 42.059 0.115 0.000 1.259 15 L HN 0.774 8.934 8.230 0.072 0.113 0.418 16 K N 3.751 124.135 120.400 -0.026 0.000 2.265 16 K HA 0.430 4.773 4.320 -0.169 -0.124 0.267 16 K C -1.066 175.487 176.600 -0.077 0.000 0.994 16 K CA -2.090 54.144 56.287 -0.089 0.000 0.860 16 K CB 0.537 33.005 32.500 -0.055 0.000 1.099 16 K HN 0.393 8.533 8.250 0.020 0.121 0.448 17 V N 5.466 125.283 119.914 -0.161 0.000 2.357 17 V HA 0.379 4.669 4.120 -0.009 -0.175 0.284 17 V C -1.633 174.411 176.094 -0.083 0.000 1.018 17 V CA -1.131 61.114 62.300 -0.091 0.000 0.841 17 V CB 1.330 33.090 31.823 -0.105 0.000 0.991 17 V HN 0.859 8.881 8.190 -0.281 0.000 0.437 18 L N 7.771 128.977 121.223 -0.028 0.000 2.265 18 L HA 0.363 4.671 4.340 -0.054 0.000 0.289 18 L C -0.479 176.381 176.870 -0.018 0.000 1.033 18 L CA -1.005 53.816 54.840 -0.032 0.000 0.814 18 L CB 0.688 42.733 42.059 -0.024 0.000 1.203 18 L HN 0.576 8.809 8.230 0.004 0.000 0.423 19 G N 1.714 110.493 108.800 -0.036 0.000 2.432 19 G HA2 0.069 4.154 3.960 -0.030 0.000 0.257 19 G HA3 0.069 4.055 3.960 -0.049 -0.055 0.257 19 G C -1.141 173.712 174.900 -0.078 0.000 1.238 19 G CA -0.335 44.737 45.100 -0.046 0.000 0.838 19 G HN 0.533 8.795 8.290 -0.047 0.000 0.547 20 Q N 4.261 123.977 119.800 -0.141 0.000 2.152 20 Q HA -0.289 3.952 4.340 -0.165 0.000 0.206 20 Q C 0.795 176.691 176.000 -0.175 0.000 0.985 20 Q CA 2.632 58.298 55.803 -0.228 0.000 0.863 20 Q CB 0.078 28.481 28.738 -0.558 0.000 0.904 20 Q HN 0.149 8.332 8.270 -0.146 0.000 0.422 21 D N -1.850 118.463 120.400 -0.146 0.000 2.036 21 D HA -0.152 4.427 4.640 -0.102 0.000 0.236 21 D C 0.492 176.751 176.300 -0.068 0.000 0.976 21 D CA 0.986 54.926 54.000 -0.099 0.000 0.918 21 D CB 0.256 41.006 40.800 -0.083 0.000 1.094 21 D HN 0.234 8.498 8.370 -0.145 0.019 0.459 22 N N -2.611 116.056 118.700 -0.055 0.000 1.863 22 N HA 0.006 4.720 4.740 -0.044 0.000 0.226 22 N C -1.960 173.525 175.510 -0.042 0.000 1.421 22 N CA -0.025 52.998 53.050 -0.044 0.000 0.746 22 N CB 2.251 40.717 38.487 -0.035 0.000 1.059 22 N HN -0.323 8.024 8.380 -0.056 0.000 0.518 23 A N 2.201 124.995 122.820 -0.044 0.000 2.354 23 A HA 0.231 4.527 4.320 -0.040 0.000 0.281 23 A C -1.956 175.594 177.584 -0.057 0.000 1.174 23 A CA 0.271 52.282 52.037 -0.043 0.000 0.828 23 A CB 0.702 19.683 19.000 -0.033 0.000 1.099 23 A HN 0.300 8.849 8.150 -0.046 -0.426 0.516 24 V N 4.053 123.925 119.914 -0.070 0.000 2.588 24 V HA 0.870 5.106 4.120 -0.101 -0.176 0.304 24 V C -0.205 175.803 176.094 -0.142 0.000 1.042 24 V CA -1.658 60.584 62.300 -0.097 0.000 0.877 24 V CB 2.341 34.114 31.823 -0.082 0.000 0.996 24 V HN 0.146 8.298 8.190 -0.063 0.000 0.425 25 V N 3.203 122.975 119.914 -0.235 0.000 3.141 25 V HA 0.678 4.634 4.120 -0.273 0.000 0.312 25 V C -2.325 173.445 176.094 -0.540 0.000 1.157 25 V CA -2.277 59.796 62.300 -0.378 0.000 1.041 25 V CB 3.779 35.312 31.823 -0.482 0.000 1.071 25 V HN 0.711 8.758 8.190 -0.238 0.000 0.441 26 Q N -1.386 118.039 119.800 -0.626 0.000 2.315 26 Q HA 0.892 5.025 4.340 -0.599 -0.153 0.273 26 Q C -1.640 174.040 176.000 -0.534 0.000 1.053 26 Q CA -1.050 54.428 55.803 -0.542 0.000 0.817 26 Q CB 3.559 32.159 28.738 -0.229 0.000 1.326 26 Q HN -0.048 7.896 8.270 -0.544 0.000 0.423 27 F N 1.050 120.951 119.950 -0.081 0.000 2.639 27 F HA 0.401 4.891 4.527 -0.061 0.000 0.339 27 F C -1.376 174.395 175.800 -0.048 0.000 1.071 27 F CA -2.285 55.667 58.000 -0.080 0.000 0.994 27 F CB 3.475 42.395 39.000 -0.134 0.000 1.341 27 F HN 0.657 8.827 8.300 -0.218 0.000 0.498 28 K N 1.702 122.212 120.400 0.182 0.000 2.482 28 K HA 0.779 5.297 4.320 0.028 -0.181 0.251 28 K C -1.788 174.821 176.600 0.015 0.000 0.936 28 K CA -1.238 55.061 56.287 0.020 0.000 0.791 28 K CB 3.181 35.602 32.500 -0.131 0.000 1.213 28 K HN 0.158 8.549 8.250 0.235 0.000 0.428 29 I N 4.431 125.019 120.570 0.029 0.000 3.004 29 I HA 0.288 4.473 4.170 0.025 0.000 0.305 29 I C -2.543 173.633 176.117 0.098 0.000 1.312 29 I CA -1.206 60.120 61.300 0.045 0.000 0.992 29 I CB 4.911 42.933 38.000 0.036 0.000 1.282 29 I HN 0.721 8.964 8.210 0.056 0.000 0.449 30 K N 3.440 123.904 120.400 0.108 0.000 2.295 30 K HA 0.133 4.743 4.320 0.194 -0.173 0.270 30 K C 0.831 177.497 176.600 0.110 0.000 1.011 30 K CA 0.349 56.728 56.287 0.154 0.000 0.953 30 K CB 0.476 33.081 32.500 0.175 0.000 0.956 30 K HN 0.475 8.773 8.250 0.079 0.000 0.477 31 K N 2.257 122.698 120.400 0.068 0.000 2.283 31 K HA -0.321 3.984 4.320 -0.025 0.000 0.202 31 K C 1.309 177.842 176.600 -0.111 0.000 1.048 31 K CA 2.856 59.108 56.287 -0.058 0.000 0.948 31 K CB -0.207 32.208 32.500 -0.142 0.000 0.742 31 K HN 0.025 8.331 8.250 0.093 0.000 0.458 32 H N -4.013 115.062 119.070 0.008 0.000 2.372 32 H HA -0.079 4.475 4.556 -0.002 0.000 0.301 32 H C -0.032 175.293 175.328 -0.006 0.000 1.065 32 H CA 2.633 58.681 56.048 0.000 0.000 1.364 32 H CB 0.184 29.948 29.762 0.003 0.000 1.406 32 H HN 0.163 8.513 8.280 0.178 0.037 0.521 33 T N -0.880 113.750 114.554 0.127 0.000 2.907 33 T HA 0.095 4.482 4.350 0.062 0.000 0.298 33 T C -1.281 173.431 174.700 0.021 0.000 1.017 33 T CA -2.487 59.650 62.100 0.062 0.000 1.118 33 T CB 0.165 69.060 68.868 0.045 0.000 0.948 33 T HN -0.709 7.614 8.240 0.139 0.000 0.531 34 P HA 0.032 4.438 4.420 -0.023 0.000 0.274 34 P C -0.110 177.172 177.300 -0.030 0.000 1.246 34 P CA -0.797 62.293 63.100 -0.017 0.000 0.795 34 P CB 1.012 32.704 31.700 -0.013 0.000 1.006 35 L N -1.398 119.794 121.223 -0.051 0.000 2.395 35 L HA -0.017 4.285 4.340 -0.064 0.000 0.218 35 L C 1.930 178.754 176.870 -0.078 0.000 1.130 35 L CA 0.204 54.999 54.840 -0.074 0.000 0.826 35 L CB -1.395 40.597 42.059 -0.112 0.000 0.941 35 L HN 0.040 8.238 8.230 -0.055 0.000 0.451 36 R N -0.041 120.424 120.500 -0.060 0.000 2.091 36 R HA -0.410 3.889 4.340 -0.067 0.000 0.238 36 R C 1.371 177.641 176.300 -0.051 0.000 1.136 36 R CA 3.811 59.879 56.100 -0.054 0.000 0.959 36 R CB -0.404 29.876 30.300 -0.032 0.000 0.856 36 R HN 0.146 8.348 8.270 -0.048 0.039 0.437 37 K N -1.605 118.768 120.400 -0.045 0.000 2.486 37 K HA -0.172 4.120 4.320 -0.046 0.000 0.194 37 K C 1.246 177.812 176.600 -0.056 0.000 1.033 37 K CA 1.973 58.232 56.287 -0.046 0.000 1.004 37 K CB -0.153 32.325 32.500 -0.037 0.000 0.798 37 K HN -0.305 7.922 8.250 -0.039 0.000 0.495 38 L N -0.260 120.928 121.223 -0.059 0.000 2.189 38 L HA -0.073 4.241 4.340 -0.043 0.000 0.199 38 L C 1.038 177.875 176.870 -0.055 0.000 1.074 38 L CA 2.312 57.117 54.840 -0.057 0.000 0.783 38 L CB 0.560 42.571 42.059 -0.080 0.000 0.955 38 L HN -0.386 7.645 8.230 -0.062 0.162 0.460 39 M N 0.040 119.583 119.600 -0.095 0.000 2.115 39 M HA -0.637 3.762 4.480 -0.135 0.000 0.258 39 M C 2.351 178.625 176.300 -0.043 0.000 1.071 39 M CA 5.367 60.604 55.300 -0.105 0.000 1.100 39 M CB -0.270 32.239 32.600 -0.151 0.000 1.292 39 M HN 0.156 8.383 8.290 -0.105 0.000 0.415 40 N N -1.553 117.123 118.700 -0.039 0.000 2.244 40 N HA -0.319 4.418 4.740 -0.005 0.000 0.183 40 N C 1.679 177.170 175.510 -0.032 0.000 1.016 40 N CA 2.750 55.787 53.050 -0.021 0.000 0.866 40 N CB -0.104 38.371 38.487 -0.020 0.000 0.980 40 N HN -0.062 8.288 8.380 -0.049 0.000 0.430 41 A N 1.289 124.072 122.820 -0.060 0.000 1.877 41 A HA -0.294 3.961 4.320 -0.109 0.000 0.216 41 A C 1.786 179.267 177.584 -0.170 0.000 1.186 41 A CA 2.830 54.795 52.037 -0.120 0.000 0.620 41 A CB -0.625 18.279 19.000 -0.160 0.000 0.822 41 A HN -0.133 7.962 8.150 -0.058 0.020 0.443 42 Y N -1.873 118.335 120.300 -0.153 0.000 2.242 42 Y HA -0.320 4.158 4.550 -0.120 0.000 0.291 42 Y C 2.334 178.189 175.900 -0.076 0.000 1.137 42 Y CA 3.712 61.723 58.100 -0.149 0.000 1.181 42 Y CB -0.311 37.979 38.460 -0.284 0.000 0.989 42 Y HN -0.301 8.000 8.280 0.035 0.000 0.527 43 C N -0.454 118.895 119.300 0.083 0.000 2.413 43 C HA -0.590 3.918 4.460 0.080 0.000 0.276 43 C C 2.250 177.258 174.990 0.031 0.000 1.248 43 C CA 5.166 64.219 59.018 0.058 0.000 1.742 43 C CB -0.562 27.204 27.740 0.043 0.000 2.017 43 C HN 0.261 8.529 8.230 0.063 0.000 0.481 44 D N -0.027 120.372 120.400 -0.002 0.000 2.097 44 D HA -0.143 4.495 4.640 -0.004 0.000 0.197 44 D C 2.257 178.541 176.300 -0.025 0.000 0.984 44 D CA 2.783 56.773 54.000 -0.017 0.000 0.826 44 D CB -0.649 40.128 40.800 -0.037 0.000 0.973 44 D HN 0.094 8.456 8.370 -0.014 0.000 0.460 45 R N -1.598 118.866 120.500 -0.060 0.000 2.148 45 R HA -0.208 4.095 4.340 -0.060 0.000 0.227 45 R C 1.946 178.244 176.300 -0.004 0.000 1.103 45 R CA 2.046 58.103 56.100 -0.071 0.000 0.983 45 R CB 0.071 30.259 30.300 -0.186 0.000 0.874 45 R HN -0.217 7.997 8.270 -0.093 0.000 0.451 46 A N -2.509 120.340 122.820 0.048 0.000 1.874 46 A HA 0.031 4.396 4.320 0.076 0.000 0.214 46 A C 0.091 177.702 177.584 0.046 0.000 1.189 46 A CA 0.774 52.855 52.037 0.074 0.000 0.615 46 A CB 0.826 19.896 19.000 0.116 0.000 0.830 46 A HN 0.120 8.200 8.150 0.059 0.105 0.443 47 G N -1.517 107.306 108.800 0.038 0.000 2.754 47 G HA2 -0.203 3.787 3.960 0.020 0.000 0.215 47 G HA3 -0.203 3.771 3.960 0.023 0.000 0.215 47 G C -1.329 173.591 174.900 0.034 0.000 1.121 47 G CA -0.251 44.866 45.100 0.027 0.000 0.954 47 G HN -0.131 8.067 8.290 0.040 0.115 0.511 48 L N -3.036 118.211 121.223 0.041 0.000 2.403 48 L HA 0.625 4.988 4.340 0.039 0.000 0.253 48 L C -1.219 175.680 176.870 0.048 0.000 1.045 48 L CA -1.917 52.950 54.840 0.046 0.000 0.845 48 L CB 2.005 44.098 42.059 0.057 0.000 1.447 48 L HN -0.252 8.004 8.230 0.042 0.000 0.411 49 S N 0.015 115.745 115.700 0.050 0.000 2.462 49 S HA 0.309 4.809 4.470 0.050 0.000 0.294 49 S C 0.603 175.247 174.600 0.073 0.000 1.144 49 S CA -0.666 57.566 58.200 0.054 0.000 1.088 49 S CB 1.288 64.515 63.200 0.044 0.000 1.009 49 S HN 0.096 8.435 8.310 0.048 0.000 0.484 50 M N 6.455 126.108 119.600 0.089 0.000 2.446 50 M HA -0.344 4.232 4.480 0.159 0.000 0.263 50 M C 0.195 176.560 176.300 0.107 0.000 1.066 50 M CA 2.172 57.551 55.300 0.132 0.000 1.087 50 M CB 0.113 32.808 32.600 0.159 0.000 1.406 50 M HN 0.766 9.103 8.290 0.078 0.000 0.459 51 Q N -5.131 114.710 119.800 0.069 0.000 2.364 51 Q HA -0.188 4.172 4.340 0.033 0.000 0.207 51 Q C 1.545 177.569 176.000 0.040 0.000 0.970 51 Q CA 1.694 57.523 55.803 0.043 0.000 0.888 51 Q CB -0.222 28.535 28.738 0.033 0.000 0.951 51 Q HN 0.110 8.375 8.270 0.063 0.043 0.469 52 V N -9.156 110.791 119.914 0.055 0.000 3.523 52 V HA 0.176 4.325 4.120 0.049 0.000 0.255 52 V C -0.257 175.883 176.094 0.076 0.000 1.226 52 V CA -0.366 61.968 62.300 0.057 0.000 1.092 52 V CB 1.338 33.192 31.823 0.052 0.000 0.817 52 V HN -0.811 7.383 8.190 0.065 0.035 0.458 53 V N 2.995 122.970 119.914 0.102 0.000 2.267 53 V HA -0.020 4.175 4.120 0.126 0.000 0.254 53 V C -1.507 174.690 176.094 0.172 0.000 1.144 53 V CA -0.757 61.631 62.300 0.146 0.000 0.992 53 V CB -1.201 30.726 31.823 0.173 0.000 1.199 53 V HN -0.873 7.277 8.190 0.105 0.103 0.493 54 R N 6.601 127.162 120.500 0.101 0.000 2.235 54 R HA 0.189 4.408 4.340 -0.202 0.000 0.338 54 R C -0.949 175.352 176.300 0.002 0.000 1.087 54 R CA -1.047 55.033 56.100 -0.033 0.000 0.948 54 R CB -0.155 30.144 30.300 -0.002 0.000 1.099 54 R HN -0.508 7.829 8.270 0.112 0.000 0.483 55 F N 2.793 122.798 119.950 0.091 0.000 2.397 55 F HA 1.021 5.824 4.527 0.106 -0.213 0.331 55 F C -0.452 175.409 175.800 0.102 0.000 1.090 55 F CA -2.727 55.332 58.000 0.099 0.000 1.065 55 F CB 1.832 40.888 39.000 0.093 0.000 1.184 55 F HN -0.195 7.531 8.300 -0.957 0.000 0.499 56 R N -0.646 119.999 120.500 0.241 0.000 2.651 56 R HA 0.554 5.121 4.340 0.213 -0.098 0.278 56 R C -2.332 174.126 176.300 0.264 0.000 1.010 56 R CA -0.806 55.413 56.100 0.198 0.000 0.896 56 R CB 4.480 34.828 30.300 0.080 0.000 1.211 56 R HN 0.016 8.453 8.270 0.278 0.000 0.456 57 F N 2.383 122.407 119.950 0.124 0.000 2.482 57 F HA 0.369 4.948 4.527 0.087 0.000 0.331 57 F C -0.620 175.216 175.800 0.061 0.000 1.115 57 F CA -0.926 57.130 58.000 0.093 0.000 0.955 57 F CB 3.757 42.816 39.000 0.098 0.000 1.136 57 F HN 0.631 9.143 8.300 0.352 0.000 0.452 58 D N 7.193 127.235 120.400 -0.597 0.000 2.911 58 D HA -0.339 4.068 4.640 -0.388 0.000 0.227 58 D C -0.148 176.085 176.300 -0.112 0.000 1.164 58 D CA 0.867 54.656 54.000 -0.352 0.000 0.782 58 D CB -0.721 39.922 40.800 -0.261 0.000 1.094 58 D HN 0.573 8.393 8.370 -0.917 0.000 0.425 59 G N -5.434 103.325 108.800 -0.069 0.000 2.168 59 G HA2 -0.499 3.458 3.960 -0.006 0.000 0.257 59 G HA3 -0.499 3.445 3.960 -0.027 0.000 0.257 59 G C -0.976 173.929 174.900 0.009 0.000 0.997 59 G CA 0.326 45.415 45.100 -0.019 0.000 0.708 59 G HN 0.438 8.656 8.290 -0.092 0.017 0.520 60 Q N -1.666 118.165 119.800 0.051 0.000 2.458 60 Q HA 0.446 4.805 4.340 0.033 0.000 0.282 60 Q C -2.667 173.396 176.000 0.105 0.000 1.106 60 Q CA -3.321 52.523 55.803 0.069 0.000 0.814 60 Q CB 2.082 30.876 28.738 0.093 0.000 1.425 60 Q HN -0.061 8.075 8.270 0.073 0.178 0.437 61 P HA 0.064 4.521 4.420 0.061 0.000 0.276 61 P C -1.304 176.090 177.300 0.156 0.000 1.252 61 P CA -0.458 62.687 63.100 0.075 0.000 0.802 61 P CB 0.832 32.536 31.700 0.005 0.000 1.035 62 I N -0.118 120.593 120.570 0.236 0.000 3.095 62 I HA 0.400 4.646 4.170 0.126 0.000 0.310 62 I C -2.086 174.172 176.117 0.235 0.000 1.196 62 I CA -1.791 59.632 61.300 0.205 0.000 0.985 62 I CB 3.515 41.620 38.000 0.174 0.000 1.250 62 I HN 0.058 8.449 8.210 0.302 0.000 0.446 63 N N 3.766 122.534 118.700 0.115 0.000 2.701 63 N HA 0.322 5.159 4.740 0.161 0.000 0.290 63 N C -0.787 174.737 175.510 0.025 0.000 1.338 63 N CA -0.931 52.177 53.050 0.096 0.000 0.799 63 N CB 2.988 41.512 38.487 0.062 0.000 1.491 63 N HN 0.094 8.618 8.380 0.052 -0.113 0.540 64 E N -1.681 118.527 120.200 0.014 0.000 2.285 64 E HA -0.217 4.103 4.350 -0.050 0.000 0.194 64 E C 0.726 177.314 176.600 -0.021 0.000 0.997 64 E CA 1.819 58.206 56.400 -0.021 0.000 0.845 64 E CB 0.190 29.882 29.700 -0.014 0.000 0.782 64 E HN 0.418 8.800 8.360 0.037 0.000 0.491 65 N N -0.427 118.268 118.700 -0.009 0.000 2.300 65 N HA -0.134 4.601 4.740 -0.009 0.000 0.179 65 N C -0.415 175.084 175.510 -0.019 0.000 1.016 65 N CA 0.994 54.038 53.050 -0.009 0.000 0.876 65 N CB 0.057 38.544 38.487 -0.000 0.000 0.979 65 N HN -0.029 8.311 8.380 0.002 0.041 0.432 66 D N -0.687 119.695 120.400 -0.029 0.000 2.346 66 D HA -0.099 4.519 4.640 -0.036 0.000 0.267 66 D C -0.339 175.924 176.300 -0.062 0.000 1.320 66 D CA 0.716 54.688 54.000 -0.046 0.000 0.951 66 D CB -0.470 40.292 40.800 -0.064 0.000 1.079 66 D HN -0.303 8.052 8.370 -0.025 0.000 0.509 67 T N 0.923 115.448 114.554 -0.048 0.000 2.913 67 T HA 0.121 4.442 4.350 -0.049 0.000 0.297 67 T C 0.471 175.128 174.700 -0.070 0.000 1.029 67 T CA -2.712 59.359 62.100 -0.049 0.000 1.104 67 T CB 0.356 69.209 68.868 -0.025 0.000 0.964 67 T HN -0.348 7.871 8.240 -0.035 0.000 0.532 68 P HA -0.044 4.309 4.420 -0.112 0.000 0.233 68 P C 0.764 178.018 177.300 -0.076 0.000 1.167 68 P CA 1.680 64.728 63.100 -0.087 0.000 0.770 68 P CB -0.226 31.431 31.700 -0.071 0.000 0.837 69 T N -1.432 113.070 114.554 -0.087 0.000 3.113 69 T HA -0.061 4.234 4.350 -0.092 0.000 0.256 69 T C 0.929 175.590 174.700 -0.065 0.000 1.131 69 T CA 1.049 63.091 62.100 -0.097 0.000 1.074 69 T CB -0.260 68.509 68.868 -0.164 0.000 0.944 69 T HN -0.468 7.686 8.240 -0.086 0.035 0.516 70 S N 0.656 116.324 115.700 -0.053 0.000 2.458 70 S HA -0.071 4.381 4.470 -0.030 0.000 0.223 70 S C 0.027 174.605 174.600 -0.036 0.000 1.019 70 S CA 2.172 60.350 58.200 -0.038 0.000 0.937 70 S CB 0.619 63.799 63.200 -0.034 0.000 0.788 70 S HN -0.087 8.028 8.310 -0.059 0.160 0.511 71 L N 0.534 121.728 121.223 -0.050 0.000 2.102 71 L HA -0.070 4.253 4.340 -0.027 0.000 0.202 71 L C -0.620 176.242 176.870 -0.014 0.000 1.076 71 L CA 0.764 55.579 54.840 -0.041 0.000 0.761 71 L CB 1.202 43.205 42.059 -0.094 0.000 0.921 71 L HN -0.724 7.356 8.230 -0.064 0.111 0.444 72 E N -2.698 117.489 120.200 -0.021 0.000 2.291 72 E HA -0.356 3.983 4.350 -0.019 0.000 0.181 72 E C -0.275 176.333 176.600 0.015 0.000 1.480 72 E CA 0.946 57.340 56.400 -0.010 0.000 0.674 72 E CB -2.292 27.400 29.700 -0.013 0.000 1.108 72 E HN -0.034 8.302 8.360 -0.039 0.000 0.357 73 M N -0.054 119.563 119.600 0.029 0.000 2.431 73 M HA -0.010 4.498 4.480 0.048 0.000 0.237 73 M C 0.557 176.878 176.300 0.035 0.000 1.130 73 M CA -1.108 54.222 55.300 0.051 0.000 1.002 73 M CB -0.371 32.289 32.600 0.099 0.000 1.524 73 M HN 0.006 8.309 8.290 0.021 0.000 0.482 74 E N -1.668 118.542 120.200 0.016 0.000 3.414 74 E HA -0.404 3.944 4.350 -0.003 0.000 0.386 74 E C -0.780 175.832 176.600 0.021 0.000 1.447 74 E CA 2.130 58.536 56.400 0.010 0.000 1.430 74 E CB -0.980 28.725 29.700 0.008 0.000 1.533 74 E HN 0.361 8.638 8.360 0.007 0.087 0.423 75 E N 0.294 120.513 120.200 0.032 0.000 2.450 75 E HA 0.020 4.400 4.350 0.050 0.000 0.272 75 E C -0.396 176.237 176.600 0.055 0.000 0.967 75 E CA -0.992 55.436 56.400 0.046 0.000 0.818 75 E CB 2.502 32.233 29.700 0.051 0.000 1.401 75 E HN -0.202 8.175 8.360 0.030 0.000 0.450 76 G N 0.307 109.144 108.800 0.062 0.000 2.956 76 G HA2 -0.435 3.616 3.960 0.049 0.000 0.263 76 G HA3 -0.435 3.554 3.960 0.048 0.000 0.263 76 G C -1.272 173.681 174.900 0.088 0.000 1.090 76 G CA -0.202 44.933 45.100 0.059 0.000 1.185 76 G HN 0.019 8.348 8.290 0.064 0.000 0.566 77 D N 1.434 121.900 120.400 0.109 0.000 2.339 77 D HA 0.038 4.834 4.640 0.261 0.000 0.245 77 D C 0.335 176.700 176.300 0.109 0.000 1.115 77 D CA -0.266 53.840 54.000 0.177 0.000 0.917 77 D CB 2.289 43.203 40.800 0.190 0.000 1.192 77 D HN -0.509 7.915 8.370 0.089 0.000 0.428 78 T N -0.364 114.251 114.554 0.102 0.000 3.442 78 T HA 0.088 4.592 4.350 0.021 -0.141 0.295 78 T C 0.149 174.867 174.700 0.029 0.000 1.007 78 T CA -2.214 59.901 62.100 0.025 0.000 0.962 78 T CB 0.360 69.212 68.868 -0.026 0.000 1.187 78 T HN -0.140 8.204 8.240 0.174 0.000 0.490 79 I N 4.828 125.476 120.570 0.130 0.000 2.826 79 I HA -0.259 4.121 4.170 0.170 -0.109 0.295 79 I C -1.326 174.865 176.117 0.122 0.000 1.213 79 I CA 0.867 62.275 61.300 0.181 0.000 1.436 79 I CB 1.425 39.593 38.000 0.281 0.000 1.348 79 I HN -0.476 8.076 8.210 0.198 -0.223 0.570 80 E N 8.245 128.522 120.200 0.128 0.000 2.283 80 E HA 0.739 5.306 4.350 0.071 -0.175 0.267 80 E C -0.898 175.798 176.600 0.160 0.000 1.045 80 E CA -2.040 54.426 56.400 0.109 0.000 0.884 80 E CB 2.381 32.140 29.700 0.097 0.000 1.106 80 E HN 0.229 8.675 8.360 0.144 0.000 0.408 81 V N 0.731 120.716 119.914 0.119 0.000 2.349 81 V HA 0.208 4.607 4.120 0.201 -0.159 0.284 81 V C -1.679 174.464 176.094 0.081 0.000 1.014 81 V CA -0.950 61.432 62.300 0.136 0.000 0.826 81 V CB 1.945 33.836 31.823 0.114 0.000 1.009 81 V HN 0.797 9.028 8.190 0.067 0.000 0.431 82 Y N 9.400 129.724 120.300 0.040 0.000 2.632 82 Y HA 0.077 4.636 4.550 0.016 0.000 0.336 82 Y C -1.895 174.016 175.900 0.017 0.000 1.237 82 Y CA -1.021 57.089 58.100 0.016 0.000 1.595 82 Y CB -0.365 38.093 38.460 -0.003 0.000 1.508 82 Y HN 0.974 9.402 8.280 0.246 0.000 0.480 83 Q N 4.184 123.960 119.800 -0.040 0.000 2.540 83 Q HA -0.149 4.226 4.340 0.057 0.000 0.256 83 Q C 1.556 177.582 176.000 0.044 0.000 1.084 83 Q CA 0.935 56.742 55.803 0.008 0.000 0.956 83 Q CB 1.193 29.907 28.738 -0.040 0.000 1.303 83 Q HN -0.420 7.731 8.270 -0.141 0.035 0.509 84 Q N 3.580 123.412 119.800 0.053 0.000 1.990 84 Q HA -0.268 4.123 4.340 0.086 0.000 0.200 84 Q C 0.366 176.386 176.000 0.033 0.000 0.980 84 Q CA 2.307 58.144 55.803 0.057 0.000 0.832 84 Q CB 0.288 29.054 28.738 0.047 0.000 0.897 84 Q HN 0.615 8.914 8.270 0.049 0.000 0.427 85 Q N -3.465 116.342 119.800 0.012 0.000 2.397 85 Q HA 0.073 4.405 4.340 -0.012 0.000 0.384 85 Q C -1.645 174.353 176.000 -0.004 0.000 0.574 85 Q CA -0.355 55.449 55.803 0.000 0.000 1.025 85 Q CB 1.657 30.401 28.738 0.010 0.000 0.985 85 Q HN -0.201 8.076 8.270 0.012 0.000 0.456 86 T N 3.457 118.010 114.554 -0.001 0.000 2.784 86 T HA -0.081 4.266 4.350 -0.006 0.000 0.291 86 T C -0.400 174.304 174.700 0.008 0.000 0.942 86 T CA 1.062 63.162 62.100 -0.000 0.000 1.161 86 T CB -0.197 68.671 68.868 0.001 0.000 0.885 86 T HN -0.070 8.171 8.240 0.001 0.000 0.534 87 G N 5.317 114.123 108.800 0.010 0.000 1.788 87 G HA2 -0.017 3.954 3.960 0.019 0.000 0.267 87 G HA3 -0.017 3.957 3.960 0.023 0.000 0.267 87 G C -1.738 173.177 174.900 0.025 0.000 1.786 87 G CA 0.420 45.531 45.100 0.019 0.000 0.915 87 G HN 0.211 8.504 8.290 0.004 0.000 0.625 88 G N 0.000 108.817 108.800 0.028 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 88 G CA 0.000 45.122 45.100 0.037 0.000 0.502 88 G HN 0.000 8.305 8.290 0.024 0.000 0.925