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 1uhs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEGAATMTE DQVEILEYNF NKVNKHPDPT TLCLIAAEAG LTEEQTQKWF DATA SEQUENCE KQRLAEWRRS EGLPSECRSV TD 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 0.000 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.101 45.100 0.002 0.000 0.000 2 S N 1.861 117.563 115.700 0.002 0.000 2.530 2 S HA 0.312 4.784 4.470 0.003 0.000 0.322 2 S C -0.099 174.503 174.600 0.003 0.000 1.085 2 S CA -0.105 58.097 58.200 0.003 0.000 1.096 2 S CB 1.577 64.779 63.200 0.003 0.000 0.988 2 S HN 0.029 8.340 8.310 0.002 0.000 0.466 3 E N 5.275 125.477 120.200 0.004 0.000 2.132 3 E HA 0.024 4.376 4.350 0.004 0.000 0.193 3 E C 0.480 177.083 176.600 0.005 0.000 0.951 3 E CA 0.268 56.670 56.400 0.004 0.000 0.843 3 E CB 0.445 30.148 29.700 0.004 0.000 0.807 3 E HN 0.601 8.963 8.360 0.004 0.000 0.467 4 G N 0.809 109.613 108.800 0.006 0.000 2.212 4 G HA2 -0.266 3.697 3.960 0.006 0.000 0.255 4 G HA3 -0.266 3.697 3.960 0.006 0.000 0.255 4 G C -1.269 173.636 174.900 0.008 0.000 1.062 4 G CA -0.164 44.940 45.100 0.007 0.000 0.815 4 G HN 0.070 8.363 8.290 0.005 0.000 0.497 5 A N -0.535 122.290 122.820 0.008 0.000 2.287 5 A HA 0.268 4.596 4.320 0.012 0.000 0.317 5 A C -1.307 176.284 177.584 0.012 0.000 1.220 5 A CA -0.310 51.733 52.037 0.010 0.000 0.835 5 A CB 0.996 20.001 19.000 0.009 0.000 1.180 5 A HN -0.287 7.867 8.150 0.007 0.000 0.500 6 A N 2.626 125.455 122.820 0.015 0.000 2.365 6 A HA 0.374 4.701 4.320 0.013 0.000 0.318 6 A C -0.662 176.935 177.584 0.021 0.000 1.091 6 A CA -0.400 51.647 52.037 0.016 0.000 0.763 6 A CB 1.163 20.172 19.000 0.016 0.000 1.248 6 A HN 0.151 8.312 8.150 0.017 0.000 0.442 7 T N 1.511 116.077 114.554 0.020 0.000 2.875 7 T HA 0.173 4.540 4.350 0.028 0.000 0.284 7 T C 0.069 174.786 174.700 0.028 0.000 0.995 7 T CA -0.657 61.457 62.100 0.024 0.000 1.060 7 T CB 0.705 69.585 68.868 0.019 0.000 0.967 7 T HN 0.061 8.310 8.240 0.016 0.000 0.476 8 M N 6.074 125.698 119.600 0.039 0.000 2.245 8 M HA 0.355 4.965 4.480 0.032 -0.111 0.292 8 M C -0.036 176.283 176.300 0.032 0.000 1.176 8 M CA -0.101 55.224 55.300 0.041 0.000 1.035 8 M CB 1.566 34.209 32.600 0.071 0.000 1.440 8 M HN 0.297 8.614 8.290 0.045 0.000 0.494 9 T N -2.849 111.720 114.554 0.025 0.000 2.858 9 T HA 0.399 4.762 4.350 0.022 0.000 0.285 9 T C 0.304 175.016 174.700 0.021 0.000 1.052 9 T CA -2.191 59.920 62.100 0.019 0.000 1.009 9 T CB 2.178 71.052 68.868 0.009 0.000 1.241 9 T HN 0.125 8.593 8.240 0.021 -0.215 0.542 10 E N 0.070 120.280 120.200 0.018 0.000 2.150 10 E HA -0.209 4.159 4.350 0.030 0.000 0.193 10 E C 1.989 178.593 176.600 0.007 0.000 0.985 10 E CA 3.223 59.635 56.400 0.019 0.000 0.814 10 E CB -0.235 29.476 29.700 0.018 0.000 0.752 10 E HN 0.458 8.827 8.360 0.015 0.000 0.466 11 D N -1.640 118.758 120.400 -0.003 0.000 2.117 11 D HA -0.221 4.580 4.640 -0.014 -0.169 0.197 11 D C 2.557 178.836 176.300 -0.035 0.000 0.987 11 D CA 3.863 57.853 54.000 -0.016 0.000 0.829 11 D CB -0.110 40.679 40.800 -0.018 0.000 0.961 11 D HN 0.137 8.485 8.370 -0.000 0.021 0.460 12 Q N -1.013 118.765 119.800 -0.038 0.000 2.123 12 Q HA -0.324 3.961 4.340 -0.091 0.000 0.199 12 Q C 2.228 178.155 176.000 -0.123 0.000 0.966 12 Q CA 3.257 59.014 55.803 -0.077 0.000 0.845 12 Q CB 0.212 28.916 28.738 -0.055 0.000 0.907 12 Q HN -0.734 7.523 8.270 -0.021 0.000 0.439 13 V N -1.561 118.325 119.914 -0.048 0.000 2.626 13 V HA -0.394 3.695 4.120 -0.051 0.000 0.252 13 V C 2.161 178.239 176.094 -0.027 0.000 1.067 13 V CA 3.795 66.089 62.300 -0.010 0.000 1.081 13 V CB -0.828 31.049 31.823 0.089 0.000 0.686 13 V HN -0.439 7.745 8.190 -0.011 0.000 0.468 14 E N -0.674 119.515 120.200 -0.018 0.000 2.158 14 E HA -0.151 4.224 4.350 0.041 0.000 0.191 14 E C 2.541 179.144 176.600 0.005 0.000 0.982 14 E CA 2.615 59.022 56.400 0.012 0.000 0.823 14 E CB 0.160 29.870 29.700 0.016 0.000 0.766 14 E HN -0.339 7.880 8.360 -0.021 0.128 0.468 15 I N -0.378 120.156 120.570 -0.060 0.000 2.494 15 I HA -0.356 3.802 4.170 -0.020 0.000 0.250 15 I C 1.368 177.414 176.117 -0.119 0.000 1.112 15 I CA 3.287 64.547 61.300 -0.067 0.000 1.438 15 I CB 0.366 38.311 38.000 -0.093 0.000 1.111 15 I HN -0.721 7.344 8.210 -0.082 0.096 0.431 16 L N -2.034 118.997 121.223 -0.320 0.000 2.191 16 L HA -0.362 3.734 4.340 -0.406 0.000 0.212 16 L C 1.123 177.534 176.870 -0.766 0.000 1.103 16 L CA 2.928 57.355 54.840 -0.688 0.000 0.769 16 L CB -0.443 40.781 42.059 -1.391 0.000 0.908 16 L HN 0.213 8.150 8.230 -0.306 0.109 0.438 17 E N -3.691 116.283 120.200 -0.376 0.000 2.112 17 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 17 E C 1.611 178.254 176.600 0.071 0.000 0.979 17 E CA 2.141 58.509 56.400 -0.053 0.000 0.814 17 E CB 0.466 30.221 29.700 0.093 0.000 0.762 17 E HN -0.765 7.410 8.360 -0.265 0.026 0.460 18 Y N -0.350 119.929 120.300 -0.035 0.000 2.352 18 Y HA -0.307 4.258 4.550 0.026 0.000 0.292 18 Y C 0.983 176.904 175.900 0.035 0.000 1.136 18 Y CA 2.924 61.028 58.100 0.007 0.000 1.227 18 Y CB 0.285 38.739 38.460 -0.010 0.000 0.991 18 Y HN -0.804 7.471 8.280 0.143 0.091 0.545 19 N N -2.420 116.437 118.700 0.262 0.000 2.327 19 N HA -0.082 4.831 4.740 0.288 0.000 0.231 19 N C -0.731 175.009 175.510 0.384 0.000 1.130 19 N CA 1.029 54.261 53.050 0.303 0.000 0.845 19 N CB 0.152 38.823 38.487 0.306 0.000 1.073 19 N HN -0.580 7.872 8.380 0.164 0.026 0.496 20 F N -1.000 118.942 119.950 -0.014 0.000 2.658 20 F HA 0.383 5.116 4.527 -0.006 -0.210 0.293 20 F C -1.650 174.070 175.800 -0.132 0.000 0.986 20 F CA 0.822 58.749 58.000 -0.122 0.000 1.182 20 F CB 2.818 41.663 39.000 -0.259 0.000 0.965 20 F HN -0.657 7.641 8.300 0.170 0.104 0.659 21 N N -3.029 115.606 118.700 -0.108 0.000 2.414 21 N HA 0.061 4.598 4.740 -0.339 0.000 0.177 21 N C 0.818 176.221 175.510 -0.178 0.000 1.062 21 N CA 1.405 54.338 53.050 -0.195 0.000 0.890 21 N CB 1.562 40.005 38.487 -0.073 0.000 1.070 21 N HN -0.566 7.827 8.380 0.021 0.000 0.454 22 K N 0.032 120.312 120.400 -0.199 0.000 2.570 22 K HA 0.126 4.339 4.320 -0.177 0.000 0.210 22 K C -1.274 175.290 176.600 -0.062 0.000 1.048 22 K CA 0.217 56.371 56.287 -0.221 0.000 1.167 22 K CB 0.326 32.470 32.500 -0.594 0.000 0.892 22 K HN -0.633 7.508 8.250 -0.182 0.000 0.480 23 V N -4.517 115.376 119.914 -0.035 0.000 5.258 23 V HA -0.050 4.087 4.120 0.028 0.000 0.122 23 V C -1.576 174.511 176.094 -0.013 0.000 1.199 23 V CA 0.541 62.855 62.300 0.024 0.000 1.018 23 V CB 1.783 33.671 31.823 0.108 0.000 1.289 23 V HN -0.246 7.804 8.190 -0.086 0.089 0.656 24 N N -3.124 115.563 118.700 -0.021 0.000 3.413 24 N HA 0.021 4.664 4.740 -0.162 0.000 0.273 24 N C -2.221 173.227 175.510 -0.103 0.000 1.458 24 N CA -0.078 52.927 53.050 -0.075 0.000 0.860 24 N CB 1.078 39.571 38.487 0.010 0.000 1.556 24 N HN -0.800 7.598 8.380 0.030 0.000 0.475 25 K N -2.816 117.519 120.400 -0.109 0.000 2.367 25 K HA 0.022 4.346 4.320 0.007 0.000 0.198 25 K C -0.508 176.298 176.600 0.343 0.000 1.132 25 K CA 0.471 56.755 56.287 -0.006 0.000 0.941 25 K CB 1.151 33.438 32.500 -0.354 0.000 1.052 25 K HN 0.080 8.283 8.250 -0.078 0.000 0.507 26 H N 0.114 119.237 119.070 0.089 0.000 2.351 26 H HA 0.391 5.023 4.556 0.127 0.000 0.232 26 H C -2.407 172.933 175.328 0.019 0.000 1.452 26 H CA -2.843 53.253 56.048 0.080 0.000 1.236 26 H CB -0.177 29.618 29.762 0.056 0.000 1.579 26 H HN -0.496 7.932 8.280 0.247 0.000 0.535 27 P HA -0.001 4.427 4.420 0.014 0.000 0.271 27 P C -0.835 176.434 177.300 -0.051 0.000 1.216 27 P CA -0.325 62.761 63.100 -0.023 0.000 0.776 27 P CB 0.314 31.958 31.700 -0.094 0.000 0.881 28 D N 1.818 122.203 120.400 -0.025 0.000 2.360 28 D HA 0.028 4.659 4.640 -0.015 0.000 0.242 28 D C -0.032 176.236 176.300 -0.053 0.000 1.184 28 D CA -1.950 52.035 54.000 -0.025 0.000 0.930 28 D CB -1.185 39.609 40.800 -0.010 0.000 1.161 28 D HN 0.083 8.446 8.370 -0.012 0.000 0.447 29 P HA -0.211 4.168 4.420 -0.069 0.000 0.218 29 P C 0.785 178.056 177.300 -0.049 0.000 1.146 29 P CA 2.554 65.624 63.100 -0.051 0.000 0.813 29 P CB 0.051 31.731 31.700 -0.033 0.000 0.778 30 T N -1.663 112.869 114.554 -0.037 0.000 2.701 30 T HA -0.321 4.012 4.350 -0.029 0.000 0.263 30 T C 1.644 176.321 174.700 -0.038 0.000 1.040 30 T CA 5.166 67.247 62.100 -0.031 0.000 1.147 30 T CB -0.537 68.319 68.868 -0.020 0.000 0.865 30 T HN -0.268 8.014 8.240 -0.031 -0.061 0.426 31 T N 4.515 119.043 114.554 -0.043 0.000 2.904 31 T HA -0.220 4.110 4.350 -0.032 0.000 0.267 31 T C 1.663 176.316 174.700 -0.078 0.000 1.059 31 T CA 3.519 65.592 62.100 -0.046 0.000 1.137 31 T CB -0.126 68.722 68.868 -0.034 0.000 0.879 31 T HN -0.628 7.588 8.240 -0.041 0.000 0.467 32 L N 1.906 123.060 121.223 -0.115 0.000 2.093 32 L HA -0.287 3.919 4.340 -0.224 0.000 0.208 32 L C 1.439 178.243 176.870 -0.111 0.000 1.085 32 L CA 3.063 57.804 54.840 -0.166 0.000 0.755 32 L CB -0.381 41.562 42.059 -0.194 0.000 0.904 32 L HN 0.220 8.388 8.230 -0.102 0.000 0.435 33 C N -1.620 117.634 119.300 -0.077 0.000 2.425 33 C HA -0.453 3.973 4.460 -0.057 0.000 0.277 33 C C 1.409 176.369 174.990 -0.050 0.000 1.280 33 C CA 4.401 63.385 59.018 -0.056 0.000 1.744 33 C CB -0.978 26.736 27.740 -0.042 0.000 1.989 33 C HN -0.298 7.876 8.230 -0.072 0.013 0.491 34 L N -1.204 119.990 121.223 -0.048 0.000 2.093 34 L HA -0.386 3.932 4.340 -0.037 0.000 0.208 34 L C 2.156 178.999 176.870 -0.045 0.000 1.085 34 L CA 3.131 57.946 54.840 -0.041 0.000 0.755 34 L CB -0.129 41.911 42.059 -0.032 0.000 0.904 34 L HN -0.816 7.279 8.230 -0.051 0.104 0.435 35 I N -1.517 119.021 120.570 -0.053 0.000 2.315 35 I HA -0.522 3.623 4.170 -0.041 0.000 0.248 35 I C 1.383 177.465 176.117 -0.058 0.000 1.117 35 I CA 3.915 65.184 61.300 -0.051 0.000 1.404 35 I CB -0.640 37.328 38.000 -0.053 0.000 1.071 35 I HN -0.680 7.404 8.210 -0.064 0.088 0.419 36 A N 0.301 123.085 122.820 -0.061 0.000 1.858 36 A HA -0.281 4.008 4.320 -0.051 0.000 0.216 36 A C 1.942 179.500 177.584 -0.043 0.000 1.190 36 A CA 2.950 54.956 52.037 -0.051 0.000 0.617 36 A CB -0.663 18.308 19.000 -0.048 0.000 0.827 36 A HN -0.106 8.003 8.150 -0.068 0.000 0.443 37 A N -3.380 119.416 122.820 -0.040 0.000 2.015 37 A HA -0.278 4.023 4.320 -0.031 0.000 0.219 37 A C 1.984 179.544 177.584 -0.039 0.000 1.163 37 A CA 2.374 54.390 52.037 -0.035 0.000 0.646 37 A CB -0.601 18.379 19.000 -0.032 0.000 0.806 37 A HN -0.417 7.708 8.150 -0.042 0.000 0.448 38 E N -0.496 119.677 120.200 -0.046 0.000 2.001 38 E HA -0.271 4.049 4.350 -0.050 0.000 0.195 38 E C 2.014 178.582 176.600 -0.053 0.000 1.002 38 E CA 2.298 58.667 56.400 -0.052 0.000 0.819 38 E CB 0.230 29.893 29.700 -0.060 0.000 0.769 38 E HN -0.537 7.680 8.360 -0.047 0.115 0.454 39 A N -3.821 118.963 122.820 -0.059 0.000 1.969 39 A HA -0.173 4.111 4.320 -0.060 0.000 0.218 39 A C 0.607 178.163 177.584 -0.045 0.000 1.169 39 A CA 0.996 52.997 52.037 -0.060 0.000 0.635 39 A CB 0.897 19.848 19.000 -0.080 0.000 0.810 39 A HN -0.412 7.701 8.150 -0.062 0.000 0.445 40 G N -3.925 104.851 108.800 -0.040 0.000 2.155 40 G HA2 -0.243 3.691 3.960 -0.028 0.000 0.135 40 G HA3 -0.243 3.701 3.960 -0.027 0.000 0.135 40 G C -0.896 173.989 174.900 -0.025 0.000 1.023 40 G CA -0.209 44.873 45.100 -0.030 0.000 0.688 40 G HN -0.179 7.971 8.290 -0.044 0.114 0.499 41 L N -2.185 119.021 121.223 -0.029 0.000 2.391 41 L HA 0.601 4.934 4.340 -0.012 0.000 0.266 41 L C -1.255 175.603 176.870 -0.020 0.000 1.035 41 L CA -1.990 52.838 54.840 -0.020 0.000 0.877 41 L CB 1.959 44.006 42.059 -0.019 0.000 1.504 41 L HN 0.020 8.147 8.230 -0.037 0.081 0.503 42 T N -8.070 106.476 114.554 -0.013 0.000 2.942 42 T HA 0.226 4.562 4.350 -0.022 0.000 0.289 42 T C 0.819 175.506 174.700 -0.022 0.000 1.044 42 T CA -2.796 59.294 62.100 -0.016 0.000 1.023 42 T CB 2.785 71.648 68.868 -0.009 0.000 1.123 42 T HN -0.309 7.929 8.240 -0.004 0.000 0.512 43 E N 1.765 121.946 120.200 -0.031 0.000 2.209 43 E HA -0.490 3.820 4.350 -0.067 0.000 0.196 43 E C 1.398 177.979 176.600 -0.031 0.000 0.993 43 E CA 4.361 60.733 56.400 -0.045 0.000 0.819 43 E CB -0.147 29.526 29.700 -0.045 0.000 0.745 43 E HN 0.683 9.026 8.360 -0.028 0.000 0.477 44 E N -1.831 118.362 120.200 -0.013 0.000 2.107 44 E HA -0.232 4.116 4.350 -0.003 0.000 0.191 44 E C 2.114 178.726 176.600 0.020 0.000 0.982 44 E CA 2.720 59.121 56.400 0.001 0.000 0.809 44 E CB -0.478 29.224 29.700 0.004 0.000 0.756 44 E HN 0.236 8.561 8.360 -0.012 0.028 0.459 45 Q N -1.449 118.366 119.800 0.025 0.000 2.062 45 Q HA -0.188 4.189 4.340 0.062 0.000 0.196 45 Q C 2.501 178.559 176.000 0.097 0.000 0.967 45 Q CA 3.031 58.867 55.803 0.055 0.000 0.832 45 Q CB 0.340 29.104 28.738 0.044 0.000 0.899 45 Q HN -0.692 7.495 8.270 0.012 0.091 0.442 46 T N 1.294 115.884 114.554 0.059 0.000 2.849 46 T HA -0.364 4.083 4.350 0.160 0.000 0.270 46 T C 1.695 176.475 174.700 0.134 0.000 1.066 46 T CA 4.270 66.420 62.100 0.085 0.000 1.130 46 T CB -1.148 67.690 68.868 -0.050 0.000 0.864 46 T HN 0.456 8.707 8.240 0.018 0.000 0.481 47 Q N 0.466 120.293 119.800 0.045 0.000 2.119 47 Q HA -0.405 3.915 4.340 -0.033 0.000 0.201 47 Q C 1.837 177.916 176.000 0.132 0.000 0.972 47 Q CA 3.651 59.475 55.803 0.035 0.000 0.847 47 Q CB -0.268 28.465 28.738 -0.009 0.000 0.903 47 Q HN -0.471 7.784 8.270 0.019 0.027 0.433 48 K N -0.681 119.798 120.400 0.131 0.000 2.097 48 K HA -0.313 4.049 4.320 0.069 0.000 0.206 48 K C 2.123 178.812 176.600 0.147 0.000 1.049 48 K CA 2.608 58.961 56.287 0.110 0.000 0.933 48 K CB -0.839 31.712 32.500 0.084 0.000 0.717 48 K HN -0.766 7.461 8.250 0.111 0.090 0.442 49 W N 0.720 122.055 121.300 0.060 0.000 2.355 49 W HA -0.325 4.306 4.660 -0.047 0.000 0.309 49 W C 1.464 177.946 176.519 -0.061 0.000 1.206 49 W CA 4.377 61.728 57.345 0.009 0.000 1.284 49 W CB 0.064 29.554 29.460 0.051 0.000 1.145 49 W HN -0.454 7.967 8.180 0.402 0.000 0.502 50 F N -3.667 116.436 119.950 0.255 0.000 2.234 50 F HA -0.491 4.009 4.527 -0.046 0.000 0.299 50 F C 2.436 178.184 175.800 -0.088 0.000 1.087 50 F CA 3.573 61.621 58.000 0.080 0.000 1.340 50 F CB -0.392 38.710 39.000 0.170 0.000 1.031 50 F HN -0.472 8.398 8.300 0.950 0.000 0.500 51 K N -0.545 119.922 120.400 0.112 0.000 2.025 51 K HA -0.323 4.020 4.320 0.038 0.000 0.207 51 K C 2.464 179.038 176.600 -0.043 0.000 1.049 51 K CA 3.236 59.540 56.287 0.029 0.000 0.933 51 K CB -0.334 32.185 32.500 0.031 0.000 0.714 51 K HN -0.125 8.128 8.250 0.180 0.105 0.438 52 Q N -1.404 118.318 119.800 -0.130 0.000 2.049 52 Q HA -0.242 4.030 4.340 -0.112 0.000 0.198 52 Q C 3.142 178.961 176.000 -0.301 0.000 0.971 52 Q CA 2.994 58.681 55.803 -0.194 0.000 0.833 52 Q CB 0.196 28.796 28.738 -0.229 0.000 0.896 52 Q HN -0.011 8.189 8.270 -0.116 0.000 0.434 53 R N 0.498 120.644 120.500 -0.590 0.000 2.127 53 R HA -0.253 3.707 4.340 -0.634 0.000 0.238 53 R C 2.172 178.292 176.300 -0.299 0.000 1.134 53 R CA 2.264 57.908 56.100 -0.759 0.000 0.975 53 R CB -0.565 28.708 30.300 -1.712 0.000 0.865 53 R HN 0.102 7.951 8.270 -0.701 0.000 0.447 54 L N -1.876 119.288 121.223 -0.099 0.000 2.131 54 L HA -0.297 4.359 4.340 0.527 0.000 0.210 54 L C 1.062 178.074 176.870 0.237 0.000 1.092 54 L CA 2.942 57.939 54.840 0.263 0.000 0.759 54 L CB -0.287 41.942 42.059 0.282 0.000 0.903 54 L HN -0.302 7.794 8.230 -0.187 0.022 0.435 55 A N -2.467 120.405 122.820 0.086 0.000 2.024 55 A HA -0.301 4.076 4.320 0.096 0.000 0.220 55 A C 1.874 179.497 177.584 0.064 0.000 1.164 55 A CA 2.919 54.996 52.037 0.066 0.000 0.643 55 A CB -0.927 18.077 19.000 0.006 0.000 0.806 55 A HN -0.413 7.618 8.150 0.009 0.125 0.451 56 E N -2.267 117.968 120.200 0.058 0.000 2.140 56 E HA -0.088 4.276 4.350 0.023 0.000 0.191 56 E C 1.798 178.480 176.600 0.136 0.000 0.973 56 E CA 2.011 58.443 56.400 0.054 0.000 0.829 56 E CB 0.399 30.099 29.700 -0.001 0.000 0.781 56 E HN -0.725 7.510 8.360 0.026 0.141 0.466 57 W N 1.318 122.651 121.300 0.055 0.000 2.338 57 W HA -0.394 4.317 4.660 0.085 0.000 0.304 57 W C 1.693 178.248 176.519 0.060 0.000 1.212 57 W CA 4.517 61.922 57.345 0.100 0.000 1.264 57 W CB 0.047 29.639 29.460 0.220 0.000 1.142 57 W HN -0.309 8.022 8.180 0.377 0.075 0.512 58 R N -3.488 117.089 120.500 0.129 0.000 2.127 58 R HA -0.417 3.788 4.340 -0.225 0.000 0.238 58 R C 2.791 179.004 176.300 -0.145 0.000 1.134 58 R CA 3.556 59.621 56.100 -0.058 0.000 0.975 58 R CB -0.482 29.867 30.300 0.083 0.000 0.865 58 R HN -0.065 8.382 8.270 0.309 0.009 0.447 59 R N -2.959 117.491 120.500 -0.083 0.000 2.119 59 R HA -0.096 4.195 4.340 -0.081 0.000 0.222 59 R C 1.676 177.899 176.300 -0.128 0.000 1.088 59 R CA 1.862 57.912 56.100 -0.084 0.000 0.984 59 R CB -0.402 29.875 30.300 -0.039 0.000 0.884 59 R HN -0.536 7.583 8.270 -0.021 0.137 0.447 60 S N -0.732 114.867 115.700 -0.169 0.000 2.329 60 S HA -0.087 4.314 4.470 -0.115 0.000 0.215 60 S C 1.655 176.089 174.600 -0.277 0.000 1.031 60 S CA 2.355 60.446 58.200 -0.182 0.000 0.985 60 S CB 0.270 63.386 63.200 -0.139 0.000 0.917 60 S HN -0.410 7.700 8.310 -0.157 0.106 0.441 61 E N -0.572 119.315 120.200 -0.523 0.000 2.031 61 E HA -0.162 3.965 4.350 -0.372 0.000 0.193 61 E C 0.260 176.657 176.600 -0.339 0.000 0.994 61 E CA 1.278 57.359 56.400 -0.531 0.000 0.800 61 E CB 1.162 30.258 29.700 -1.008 0.000 0.752 61 E HN -0.294 7.616 8.360 -0.749 0.000 0.447 62 G N -1.680 106.924 108.800 -0.327 0.000 3.367 62 G HA2 -0.316 3.596 3.960 -0.157 0.000 0.686 62 G HA3 -0.316 3.549 3.960 -0.159 0.000 0.686 62 G C -1.776 173.023 174.900 -0.167 0.000 1.146 62 G CA -0.250 44.734 45.100 -0.194 0.000 0.913 62 G HN -0.557 7.486 8.290 -0.413 0.000 0.554 63 L N 3.414 124.569 121.223 -0.112 0.000 2.479 63 L HA 0.449 4.747 4.340 -0.071 0.000 0.255 63 L C -1.837 175.007 176.870 -0.042 0.000 1.026 63 L CA -2.322 52.476 54.840 -0.071 0.000 0.842 63 L CB 2.413 44.440 42.059 -0.053 0.000 1.444 63 L HN 0.167 8.338 8.230 -0.099 0.000 0.409 64 P HA 0.220 4.627 4.420 -0.020 0.000 0.296 64 P C -1.702 175.592 177.300 -0.009 0.000 1.295 64 P CA -0.554 62.536 63.100 -0.017 0.000 0.754 64 P CB 0.506 32.199 31.700 -0.011 0.000 1.311 65 S N -1.255 114.442 115.700 -0.005 0.000 2.536 65 S HA 0.138 4.610 4.470 0.003 0.000 0.287 65 S C -0.280 174.322 174.600 0.003 0.000 1.101 65 S CA -0.482 57.718 58.200 0.000 0.000 0.950 65 S CB 2.146 65.344 63.200 -0.002 0.000 1.056 65 S HN -0.185 8.121 8.310 -0.006 0.000 0.481 66 E N 4.328 124.532 120.200 0.008 0.000 2.069 66 E HA 0.196 4.550 4.350 0.007 0.000 0.254 66 E C -0.972 175.632 176.600 0.008 0.000 1.088 66 E CA -0.381 56.025 56.400 0.009 0.000 1.017 66 E CB -0.806 28.902 29.700 0.014 0.000 1.226 66 E HN 0.333 8.699 8.360 0.010 0.000 0.458 67 C N 0.722 120.025 119.300 0.005 0.000 2.599 67 C HA 0.279 4.742 4.460 0.005 0.000 0.354 67 C C -0.374 174.618 174.990 0.002 0.000 1.092 67 C CA -1.200 57.821 59.018 0.004 0.000 1.280 67 C CB 2.178 29.920 27.740 0.003 0.000 1.829 67 C HN -0.172 8.060 8.230 0.003 0.000 0.454 68 R N 5.302 125.803 120.500 0.003 0.000 2.216 68 R HA 0.157 4.498 4.340 0.002 0.000 0.332 68 R C -0.924 175.377 176.300 0.001 0.000 1.056 68 R CA -0.324 55.777 56.100 0.002 0.000 0.901 68 R CB -0.416 29.886 30.300 0.003 0.000 1.039 68 R HN 0.202 8.474 8.270 0.004 0.000 0.456 69 S N 2.852 118.552 115.700 0.001 0.000 2.566 69 S HA 0.245 4.715 4.470 0.000 0.000 0.298 69 S C 0.194 174.794 174.600 -0.000 0.000 1.083 69 S CA -0.728 57.472 58.200 0.000 0.000 0.978 69 S CB 2.635 65.835 63.200 -0.001 0.000 1.073 69 S HN 0.011 8.321 8.310 0.000 0.000 0.491 70 V N -0.326 119.588 119.914 -0.000 0.000 2.548 70 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 70 V C -0.069 176.024 176.094 -0.001 0.000 1.055 70 V CA 1.803 64.103 62.300 -0.000 0.000 1.065 70 V CB -0.126 31.697 31.823 -0.000 0.000 0.681 70 V HN 0.371 8.561 8.190 -0.000 0.000 0.462 71 T N -0.298 114.256 114.554 -0.001 0.000 2.988 71 T HA 0.103 4.452 4.350 -0.002 0.000 0.240 71 T C 0.478 175.177 174.700 -0.002 0.000 1.014 71 T CA 0.938 63.037 62.100 -0.002 0.000 1.155 71 T CB 0.289 69.156 68.868 -0.002 0.000 0.872 71 T HN -0.117 8.102 8.240 -0.001 0.021 0.440 72 D N 0.000 120.399 120.400 -0.002 0.000 6.856 72 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 72 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 72 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 72 D HN 0.000 8.369 8.370 -0.002 0.000 0.683