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 2rqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDIRDYNDAD MARLLEQWEK DDDIEEGDLX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XLMMFVTVSG NPTEKETEEI TSLWQGSLFN ANYDVQRFIV DATA SEQUENCE GSDRAIFMLR DGSYAWEIKD FLVSQDRCAE VTLEGQMYPG K 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 D N 2.665 123.072 120.400 0.011 0.000 2.242 2 D HA -0.107 4.548 4.640 0.026 0.000 0.153 2 D C -0.123 176.204 176.300 0.046 0.000 0.952 2 D CA 0.447 54.462 54.000 0.025 0.000 1.009 2 D CB 1.073 41.886 40.800 0.023 0.000 4.090 2 D HN -0.140 8.233 8.370 0.006 0.000 0.505 3 I N 2.450 123.066 120.570 0.077 0.000 3.992 3 I HA -0.539 3.752 4.170 0.202 0.000 0.132 3 I C 0.116 176.316 176.117 0.138 0.000 0.376 3 I CA 2.215 63.618 61.300 0.172 0.000 1.243 3 I CB -0.174 37.947 38.000 0.201 0.000 1.098 3 I HN 0.734 8.982 8.210 0.064 0.000 0.198 4 R N -0.283 120.220 120.500 0.006 0.000 2.211 4 R HA -0.407 3.814 4.340 -0.199 0.000 0.240 4 R C 0.741 176.965 176.300 -0.126 0.000 1.144 4 R CA 3.571 59.607 56.100 -0.107 0.000 0.992 4 R CB -0.395 29.858 30.300 -0.078 0.000 0.869 4 R HN -0.173 7.968 8.270 0.016 0.138 0.462 5 D N -1.222 119.160 120.400 -0.029 0.000 2.104 5 D HA -0.260 4.360 4.640 -0.034 0.000 0.194 5 D C 1.997 178.293 176.300 -0.006 0.000 0.994 5 D CA 4.227 58.221 54.000 -0.010 0.000 0.830 5 D CB -0.834 39.986 40.800 0.033 0.000 0.959 5 D HN 0.320 8.650 8.370 0.014 0.048 0.452 6 Y N -1.202 119.081 120.300 -0.030 0.000 2.200 6 Y HA -0.163 4.572 4.550 -0.019 -0.196 0.290 6 Y C 1.077 176.948 175.900 -0.050 0.000 1.137 6 Y CA 1.936 60.020 58.100 -0.028 0.000 1.163 6 Y CB -0.412 38.037 38.460 -0.018 0.000 0.988 6 Y HN -0.413 7.990 8.280 0.204 0.000 0.518 7 N N 0.748 118.830 118.700 -1.030 0.000 2.000 7 N HA -0.495 3.565 4.740 -1.134 0.000 0.198 7 N C 2.242 177.480 175.510 -0.453 0.000 1.057 7 N CA 3.273 55.774 53.050 -0.915 0.000 0.858 7 N CB -0.598 37.445 38.487 -0.739 0.000 1.057 7 N HN -0.875 6.845 8.380 -0.997 0.061 0.423 8 D N 0.243 120.464 120.400 -0.298 0.000 2.108 8 D HA -0.280 4.249 4.640 -0.184 0.000 0.190 8 D C 1.997 178.234 176.300 -0.105 0.000 0.995 8 D CA 3.262 57.158 54.000 -0.173 0.000 0.834 8 D CB 0.146 40.878 40.800 -0.114 0.000 0.967 8 D HN -0.083 8.112 8.370 -0.292 0.000 0.446 9 A N -2.026 120.754 122.820 -0.067 0.000 1.841 9 A HA -0.220 4.095 4.320 -0.008 0.000 0.214 9 A C 2.209 179.801 177.584 0.014 0.000 1.195 9 A CA 3.282 55.311 52.037 -0.013 0.000 0.611 9 A CB -0.538 18.467 19.000 0.007 0.000 0.835 9 A HN -0.128 7.976 8.150 -0.077 0.000 0.443 10 D N -1.197 119.224 120.400 0.035 0.000 2.183 10 D HA -0.162 4.528 4.640 0.083 0.000 0.203 10 D C 2.483 178.842 176.300 0.098 0.000 0.969 10 D CA 3.377 57.433 54.000 0.093 0.000 0.842 10 D CB -0.029 40.882 40.800 0.184 0.000 0.957 10 D HN -0.217 8.066 8.370 0.023 0.100 0.484 11 M N -1.046 118.571 119.600 0.029 0.000 2.132 11 M HA -0.208 4.381 4.480 0.182 0.000 0.263 11 M C 1.978 178.349 176.300 0.119 0.000 1.065 11 M CA 2.242 57.584 55.300 0.070 0.000 1.122 11 M CB -1.047 31.451 32.600 -0.170 0.000 1.365 11 M HN -0.337 7.912 8.290 -0.067 0.000 0.411 12 A N -0.016 122.837 122.820 0.055 0.000 1.892 12 A HA -0.405 3.975 4.320 0.099 0.000 0.218 12 A C 2.328 179.975 177.584 0.104 0.000 1.188 12 A CA 3.417 55.501 52.037 0.077 0.000 0.631 12 A CB -0.956 18.067 19.000 0.037 0.000 0.822 12 A HN -0.020 8.127 8.150 -0.005 0.000 0.447 13 R N -2.385 118.171 120.500 0.093 0.000 2.092 13 R HA -0.293 4.099 4.340 0.088 0.000 0.231 13 R C 2.588 178.973 176.300 0.141 0.000 1.119 13 R CA 2.894 59.052 56.100 0.097 0.000 0.970 13 R CB -0.080 30.264 30.300 0.073 0.000 0.864 13 R HN -0.260 8.055 8.270 0.075 0.000 0.440 14 L N 0.512 121.840 121.223 0.175 0.000 2.005 14 L HA -0.227 4.247 4.340 0.223 0.000 0.207 14 L C 1.703 178.797 176.870 0.373 0.000 1.072 14 L CA 2.989 57.982 54.840 0.255 0.000 0.744 14 L CB -0.138 42.082 42.059 0.268 0.000 0.895 14 L HN -0.093 8.153 8.230 0.158 0.078 0.433 15 L N -2.951 118.452 121.223 0.300 0.000 2.201 15 L HA -0.261 4.279 4.340 0.334 0.000 0.212 15 L C 2.510 179.557 176.870 0.294 0.000 1.105 15 L CA 1.915 56.929 54.840 0.290 0.000 0.775 15 L CB -1.841 40.336 42.059 0.198 0.000 0.913 15 L HN 0.377 8.759 8.230 0.254 0.000 0.440 16 E N -0.676 119.654 120.200 0.217 0.000 2.160 16 E HA -0.475 3.964 4.350 0.147 0.000 0.195 16 E C 1.962 178.663 176.600 0.168 0.000 0.991 16 E CA 3.145 59.643 56.400 0.162 0.000 0.810 16 E CB -0.599 29.170 29.700 0.115 0.000 0.742 16 E HN 0.080 8.541 8.360 0.197 0.018 0.466 17 Q N 0.031 119.951 119.800 0.200 0.000 2.020 17 Q HA -0.256 4.129 4.340 0.075 0.000 0.202 17 Q C 2.247 178.324 176.000 0.129 0.000 0.982 17 Q CA 2.879 58.761 55.803 0.131 0.000 0.838 17 Q CB -0.689 28.112 28.738 0.106 0.000 0.899 17 Q HN -0.671 7.729 8.270 0.235 0.011 0.423 18 W N -1.367 119.986 121.300 0.089 0.000 2.342 18 W HA -0.199 4.512 4.660 0.085 0.000 0.297 18 W C 2.820 179.376 176.519 0.062 0.000 1.213 18 W CA 3.299 60.695 57.345 0.084 0.000 1.251 18 W CB -0.503 29.016 29.460 0.098 0.000 1.136 18 W HN -0.599 7.898 8.180 0.631 0.063 0.526 19 E N -1.497 118.869 120.200 0.276 0.000 2.031 19 E HA -0.407 4.043 4.350 0.166 0.000 0.193 19 E C 2.462 179.128 176.600 0.111 0.000 0.994 19 E CA 3.003 59.504 56.400 0.168 0.000 0.800 19 E CB -0.868 28.913 29.700 0.135 0.000 0.752 19 E HN 0.300 8.758 8.360 0.307 0.087 0.447 20 K N 0.135 120.590 120.400 0.090 0.000 2.097 20 K HA -0.283 4.209 4.320 0.048 -0.143 0.205 20 K C 2.125 178.741 176.600 0.028 0.000 1.050 20 K CA 2.924 59.241 56.287 0.050 0.000 0.938 20 K CB -0.110 32.413 32.500 0.038 0.000 0.718 20 K HN -0.181 8.058 8.250 0.109 0.076 0.442 21 D N -0.845 119.562 120.400 0.012 0.000 2.117 21 D HA -0.251 4.370 4.640 -0.032 0.000 0.198 21 D C 1.957 178.263 176.300 0.011 0.000 0.982 21 D CA 3.841 57.827 54.000 -0.025 0.000 0.828 21 D CB -0.444 40.288 40.800 -0.115 0.000 0.967 21 D HN 0.095 8.480 8.370 0.024 0.000 0.464 22 D N -0.649 119.784 120.400 0.054 0.000 2.178 22 D HA -0.262 4.413 4.640 0.058 0.000 0.201 22 D C 2.128 178.456 176.300 0.047 0.000 0.980 22 D CA 3.253 57.293 54.000 0.067 0.000 0.842 22 D CB 0.325 41.188 40.800 0.105 0.000 0.948 22 D HN -0.276 8.143 8.370 0.082 0.000 0.472 23 D N -0.466 119.961 120.400 0.045 0.000 2.123 23 D HA -0.190 4.470 4.640 0.034 0.000 0.200 23 D C 2.447 178.760 176.300 0.022 0.000 0.976 23 D CA 3.608 57.629 54.000 0.034 0.000 0.831 23 D CB 0.117 40.938 40.800 0.035 0.000 0.974 23 D HN -0.091 8.106 8.370 0.052 0.205 0.469 24 I N 0.075 120.655 120.570 0.016 0.000 2.286 24 I HA -0.548 3.627 4.170 0.008 0.000 0.248 24 I C 1.832 177.953 176.117 0.008 0.000 1.115 24 I CA 3.860 65.164 61.300 0.007 0.000 1.392 24 I CB -0.084 37.915 38.000 -0.003 0.000 1.065 24 I HN 0.361 8.393 8.210 0.016 0.189 0.418 25 E N -1.887 118.320 120.200 0.011 0.000 2.107 25 E HA -0.273 4.082 4.350 0.009 0.000 0.191 25 E C 2.321 178.931 176.600 0.016 0.000 0.982 25 E CA 1.932 58.340 56.400 0.013 0.000 0.809 25 E CB -0.632 29.079 29.700 0.018 0.000 0.756 25 E HN -0.166 8.118 8.360 0.013 0.084 0.459 26 E N -1.689 118.523 120.200 0.020 0.000 2.265 26 E HA -0.222 4.139 4.350 0.019 0.000 0.196 26 E C 0.858 177.467 176.600 0.014 0.000 0.996 26 E CA 0.595 57.006 56.400 0.019 0.000 0.832 26 E CB 0.294 30.008 29.700 0.023 0.000 0.756 26 E HN -0.352 7.829 8.360 0.023 0.193 0.491 27 G N -2.112 106.695 108.800 0.012 0.000 2.130 27 G HA2 -0.363 3.705 3.960 0.008 0.000 0.216 27 G HA3 -0.363 3.602 3.960 0.009 0.000 0.216 27 G C -1.188 173.718 174.900 0.009 0.000 0.999 27 G CA -0.114 44.992 45.100 0.009 0.000 0.686 27 G HN -0.219 7.921 8.290 0.013 0.159 0.515 28 D N -2.833 117.573 120.400 0.011 0.000 2.623 28 D HA 0.104 4.750 4.640 0.009 0.000 0.241 28 D C -1.476 174.832 176.300 0.013 0.000 1.241 28 D CA -0.790 53.217 54.000 0.011 0.000 0.788 28 D CB 2.198 43.005 40.800 0.011 0.000 1.413 28 D HN -0.504 7.874 8.370 0.013 0.000 0.429 63 M N 0.670 120.191 119.600 -0.131 0.000 2.501 63 M HA 0.499 4.981 4.480 -0.208 -0.126 0.293 63 M C -1.636 174.484 176.300 -0.301 0.000 1.192 63 M CA -0.247 54.904 55.300 -0.248 0.000 0.886 63 M CB 4.524 36.904 32.600 -0.367 0.000 1.710 63 M HN 0.197 8.424 8.290 -0.105 0.000 0.457 64 M N -0.757 118.672 119.600 -0.285 0.000 2.326 64 M HA 0.611 5.088 4.480 -0.259 -0.153 0.306 64 M C -1.474 174.691 176.300 -0.225 0.000 1.054 64 M CA -0.705 54.460 55.300 -0.226 0.000 0.922 64 M CB 4.054 36.610 32.600 -0.072 0.000 1.632 64 M HN 0.911 8.960 8.290 -0.220 0.109 0.436 65 F N 2.603 122.597 119.950 0.074 0.000 2.405 65 F HA 0.262 4.879 4.527 0.150 0.000 0.355 65 F C -0.933 174.929 175.800 0.104 0.000 1.121 65 F CA -1.683 56.378 58.000 0.101 0.000 1.112 65 F CB 0.662 39.694 39.000 0.053 0.000 1.126 65 F HN 0.842 9.052 8.300 -0.149 0.000 0.481 66 V N 6.068 126.190 119.914 0.347 0.000 2.304 66 V HA 0.492 4.911 4.120 0.178 -0.192 0.278 66 V C -0.213 176.030 176.094 0.250 0.000 1.018 66 V CA -1.232 61.225 62.300 0.262 0.000 0.814 66 V CB 0.837 32.847 31.823 0.311 0.000 1.021 66 V HN 0.727 9.173 8.190 0.426 0.000 0.440 67 T N 10.501 125.160 114.554 0.175 0.000 2.750 67 T HA 0.092 4.759 4.350 0.145 -0.230 0.286 67 T C 0.390 175.167 174.700 0.128 0.000 0.911 67 T CA 1.589 63.769 62.100 0.134 0.000 1.130 67 T CB -0.848 68.072 68.868 0.086 0.000 0.873 67 T HN 0.425 8.754 8.240 0.148 0.000 0.536 68 V N 8.287 128.274 119.914 0.122 0.000 2.602 68 V HA -0.076 4.130 4.120 0.144 0.000 0.235 68 V C 1.185 177.311 176.094 0.053 0.000 1.087 68 V CA 2.531 64.891 62.300 0.101 0.000 1.117 68 V CB 0.449 32.289 31.823 0.029 0.000 0.820 68 V HN 0.352 8.613 8.190 0.118 0.000 0.490 69 S N -3.005 112.714 115.700 0.032 0.000 2.412 69 S HA 0.005 4.484 4.470 0.014 0.000 0.223 69 S C 0.953 175.570 174.600 0.027 0.000 1.048 69 S CA 1.761 59.972 58.200 0.018 0.000 0.954 69 S CB 1.797 64.997 63.200 0.000 0.000 0.840 69 S HN -0.632 7.699 8.310 0.035 0.000 0.503 70 G N 0.211 109.036 108.800 0.041 0.000 2.155 70 G HA2 -0.310 3.948 3.960 0.056 0.000 0.257 70 G HA3 -0.310 3.671 3.960 0.034 0.000 0.257 70 G C -1.143 173.776 174.900 0.032 0.000 0.983 70 G CA 0.827 45.952 45.100 0.042 0.000 0.676 70 G HN -0.179 8.143 8.290 0.052 0.000 0.528 71 N N 0.167 118.881 118.700 0.023 0.000 2.346 71 N HA 0.356 5.104 4.740 0.014 0.000 0.289 71 N C -1.643 173.869 175.510 0.004 0.000 1.027 71 N CA -3.598 49.459 53.050 0.012 0.000 0.864 71 N CB 1.596 40.086 38.487 0.004 0.000 1.370 71 N HN -0.680 7.649 8.380 0.023 0.065 0.481 72 P HA -0.150 4.256 4.420 -0.024 0.000 0.223 72 P C -0.225 177.057 177.300 -0.030 0.000 1.144 72 P CA 0.974 64.064 63.100 -0.017 0.000 0.783 72 P CB 0.205 31.896 31.700 -0.014 0.000 0.771 73 T N 2.271 116.812 114.554 -0.022 0.000 2.833 73 T HA -0.169 4.164 4.350 -0.027 0.000 0.254 73 T C 0.628 175.307 174.700 -0.035 0.000 0.972 73 T CA 1.841 63.925 62.100 -0.026 0.000 1.246 73 T CB -0.852 68.004 68.868 -0.020 0.000 0.949 73 T HN -0.106 8.244 8.240 -0.015 -0.119 0.567 74 E N 7.630 127.804 120.200 -0.043 0.000 2.273 74 E HA -0.394 3.922 4.350 -0.057 0.000 0.198 74 E C 1.405 177.976 176.600 -0.048 0.000 1.002 74 E CA 3.741 60.110 56.400 -0.051 0.000 0.828 74 E CB -0.585 29.083 29.700 -0.054 0.000 0.747 74 E HN 0.029 8.362 8.360 -0.044 0.000 0.491 75 K N -1.455 118.921 120.400 -0.040 0.000 2.063 75 K HA -0.293 4.004 4.320 -0.037 0.000 0.208 75 K C 2.448 179.021 176.600 -0.045 0.000 1.048 75 K CA 3.131 59.395 56.287 -0.037 0.000 0.928 75 K CB -0.973 31.510 32.500 -0.028 0.000 0.713 75 K HN 0.204 8.363 8.250 -0.036 0.069 0.442 76 E N -0.832 119.340 120.200 -0.046 0.000 2.031 76 E HA -0.289 4.185 4.350 -0.049 -0.153 0.193 76 E C 2.417 178.962 176.600 -0.093 0.000 0.994 76 E CA 3.022 59.388 56.400 -0.056 0.000 0.800 76 E CB -0.137 29.537 29.700 -0.043 0.000 0.752 76 E HN -0.513 7.815 8.360 -0.040 0.009 0.447 77 T N 0.230 114.725 114.554 -0.097 0.000 2.833 77 T HA -0.314 3.910 4.350 -0.210 0.000 0.269 77 T C 2.025 176.637 174.700 -0.147 0.000 1.054 77 T CA 4.264 66.279 62.100 -0.142 0.000 1.135 77 T CB -0.518 68.295 68.868 -0.092 0.000 0.869 77 T HN -0.514 7.682 8.240 -0.072 0.000 0.466 78 E N 2.428 122.571 120.200 -0.095 0.000 2.012 78 E HA -0.371 3.938 4.350 -0.070 0.000 0.197 78 E C 2.025 178.576 176.600 -0.082 0.000 1.007 78 E CA 3.038 59.393 56.400 -0.075 0.000 0.816 78 E CB -0.543 29.126 29.700 -0.051 0.000 0.762 78 E HN 0.113 8.341 8.360 -0.078 0.085 0.451 79 E N -0.458 119.697 120.200 -0.075 0.000 2.023 79 E HA -0.390 3.941 4.350 -0.033 0.000 0.196 79 E C 2.800 179.345 176.600 -0.091 0.000 1.003 79 E CA 2.745 59.111 56.400 -0.057 0.000 0.809 79 E CB -0.105 29.571 29.700 -0.040 0.000 0.755 79 E HN -0.443 7.875 8.360 -0.069 0.000 0.449 80 I N -0.660 119.802 120.570 -0.181 0.000 2.202 80 I HA -0.365 3.722 4.170 -0.139 0.000 0.242 80 I C 1.352 177.087 176.117 -0.637 0.000 1.091 80 I CA 2.558 63.658 61.300 -0.333 0.000 1.368 80 I CB 0.189 37.943 38.000 -0.409 0.000 1.058 80 I HN 0.016 8.123 8.210 -0.173 0.000 0.410 81 T N 2.139 116.343 114.554 -0.583 0.000 2.881 81 T HA -0.452 3.564 4.350 -0.557 0.000 0.270 81 T C 2.107 176.804 174.700 -0.005 0.000 1.068 81 T CA 5.108 66.998 62.100 -0.349 0.000 1.131 81 T CB -0.538 68.237 68.868 -0.155 0.000 0.871 81 T HN 0.057 7.918 8.240 -0.453 0.107 0.479 82 S N 2.411 118.094 115.700 -0.029 0.000 2.359 82 S HA -0.270 4.226 4.470 0.043 0.000 0.224 82 S C 1.618 176.300 174.600 0.136 0.000 1.035 82 S CA 3.284 61.510 58.200 0.043 0.000 1.018 82 S CB -0.511 62.696 63.200 0.012 0.000 0.876 82 S HN -0.188 7.966 8.310 -0.094 0.099 0.448 83 L N 0.495 121.819 121.223 0.169 0.000 2.012 83 L HA -0.404 4.077 4.340 0.236 0.000 0.210 83 L C 2.264 179.445 176.870 0.519 0.000 1.073 83 L CA 2.947 57.978 54.840 0.319 0.000 0.748 83 L CB -0.588 41.698 42.059 0.379 0.000 0.891 83 L HN -0.365 7.840 8.230 0.080 0.073 0.431 84 W N -2.486 118.994 121.300 0.300 0.000 2.342 84 W HA -0.374 4.554 4.660 0.447 0.000 0.297 84 W C 2.452 179.173 176.519 0.336 0.000 1.213 84 W CA 2.049 59.624 57.345 0.383 0.000 1.251 84 W CB -1.516 28.215 29.460 0.452 0.000 1.136 84 W HN -0.044 8.416 8.180 0.582 0.069 0.526 85 Q N -1.076 119.044 119.800 0.533 0.000 1.993 85 Q HA -0.373 4.401 4.340 0.723 0.000 0.202 85 Q C 2.966 179.159 176.000 0.322 0.000 0.984 85 Q CA 3.380 59.435 55.803 0.420 0.000 0.837 85 Q CB -0.289 28.513 28.738 0.106 0.000 0.902 85 Q HN 0.315 8.853 8.270 0.461 0.008 0.423 86 G N -2.108 106.811 108.800 0.199 0.000 2.499 86 G HA2 -0.264 3.754 3.960 0.097 0.000 0.221 86 G HA3 -0.264 3.761 3.960 0.109 0.000 0.221 86 G C 0.582 175.532 174.900 0.084 0.000 1.109 86 G CA 1.889 47.064 45.100 0.124 0.000 0.749 86 G HN -0.009 8.393 8.290 0.188 0.000 0.568 87 S N 1.679 117.430 115.700 0.085 0.000 2.339 87 S HA 0.069 4.471 4.470 -0.113 0.000 0.213 87 S C 1.656 176.130 174.600 -0.209 0.000 1.033 87 S CA 2.829 60.964 58.200 -0.109 0.000 0.950 87 S CB 0.251 63.274 63.200 -0.295 0.000 0.893 87 S HN -0.452 7.820 8.310 0.191 0.153 0.492 88 L N 0.932 122.079 121.223 -0.127 0.000 2.017 88 L HA -0.315 3.751 4.340 -0.456 0.000 0.208 88 L C 2.082 178.685 176.870 -0.445 0.000 1.073 88 L CA 3.127 57.805 54.840 -0.271 0.000 0.745 88 L CB 0.147 42.196 42.059 -0.016 0.000 0.894 88 L HN 0.137 8.288 8.230 0.046 0.107 0.432 89 F N -7.763 112.104 119.950 -0.138 0.000 2.802 89 F HA -0.095 4.353 4.527 -0.130 0.000 0.300 89 F C 1.310 177.014 175.800 -0.160 0.000 1.168 89 F CA 1.221 59.150 58.000 -0.117 0.000 1.433 89 F CB -0.532 38.457 39.000 -0.019 0.000 1.115 89 F HN -0.183 8.354 8.300 0.394 0.000 0.582 90 N N -0.298 118.350 118.700 -0.085 0.000 2.336 90 N HA -0.073 4.641 4.740 -0.044 0.000 0.177 90 N C 0.753 176.131 175.510 -0.219 0.000 1.018 90 N CA 1.544 54.528 53.050 -0.110 0.000 0.878 90 N CB 0.483 38.915 38.487 -0.092 0.000 0.997 90 N HN -0.575 7.517 8.380 -0.134 0.208 0.433 91 A N -1.853 120.709 122.820 -0.429 0.000 2.251 91 A HA -0.010 4.120 4.320 -0.316 0.000 0.209 91 A C -0.929 176.323 177.584 -0.554 0.000 1.187 91 A CA -0.365 51.358 52.037 -0.523 0.000 0.823 91 A CB 0.144 18.699 19.000 -0.743 0.000 0.846 91 A HN -0.724 7.113 8.150 -0.523 0.000 0.486 92 N N -3.292 115.129 118.700 -0.464 0.000 2.471 92 N HA -0.397 4.224 4.740 -0.199 0.000 0.286 92 N C -2.096 173.250 175.510 -0.274 0.000 1.327 92 N CA 0.713 53.596 53.050 -0.277 0.000 0.657 92 N CB -0.716 37.701 38.487 -0.116 0.000 0.901 92 N HN -0.381 7.634 8.380 -0.407 0.120 0.531 93 Y N 1.797 121.883 120.300 -0.357 0.000 2.409 93 Y HA 0.103 4.433 4.550 -0.367 0.000 0.339 93 Y C 0.069 175.850 175.900 -0.198 0.000 1.033 93 Y CA -2.775 55.071 58.100 -0.424 0.000 1.094 93 Y CB 2.342 40.335 38.460 -0.779 0.000 1.210 93 Y HN -0.480 7.533 8.280 -0.446 0.000 0.456 94 D N 4.385 124.921 120.400 0.227 0.000 2.662 94 D HA -0.004 4.715 4.640 0.130 0.000 0.228 94 D C -1.492 174.917 176.300 0.182 0.000 1.093 94 D CA 1.198 55.309 54.000 0.184 0.000 1.075 94 D CB -1.421 39.489 40.800 0.182 0.000 1.122 94 D HN 0.325 8.909 8.370 0.357 0.000 0.475 95 V N -5.053 114.911 119.914 0.083 0.000 3.102 95 V HA 0.929 5.290 4.120 0.133 -0.161 0.312 95 V C -1.618 174.572 176.094 0.159 0.000 1.135 95 V CA -3.279 59.076 62.300 0.092 0.000 1.022 95 V CB 4.156 36.032 31.823 0.087 0.000 1.056 95 V HN -0.325 7.788 8.190 -0.037 0.055 0.436 96 Q N 1.580 121.464 119.800 0.141 0.000 2.389 96 Q HA 0.322 4.893 4.340 0.385 0.000 0.277 96 Q C -1.820 174.002 176.000 -0.296 0.000 1.082 96 Q CA -1.341 54.519 55.803 0.095 0.000 0.810 96 Q CB 4.282 33.087 28.738 0.112 0.000 1.374 96 Q HN 0.446 8.746 8.270 0.050 0.000 0.422 97 R N 2.281 122.503 120.500 -0.464 0.000 2.628 97 R HA 0.864 4.818 4.340 -0.964 -0.192 0.288 97 R C -1.971 173.970 176.300 -0.598 0.000 0.980 97 R CA -1.700 53.921 56.100 -0.799 0.000 0.891 97 R CB 2.357 32.070 30.300 -0.978 0.000 1.188 97 R HN 0.048 8.148 8.270 -0.283 0.000 0.450 98 F N 1.844 121.687 119.950 -0.178 0.000 2.520 98 F HA 0.287 4.785 4.527 -0.048 0.000 0.322 98 F C -1.142 174.638 175.800 -0.033 0.000 1.103 98 F CA -2.185 55.785 58.000 -0.050 0.000 0.926 98 F CB 3.414 42.440 39.000 0.044 0.000 1.154 98 F HN 0.574 8.632 8.300 -0.403 0.000 0.453 99 I N 4.095 124.767 120.570 0.169 0.000 2.377 99 I HA 0.249 4.477 4.170 0.096 0.000 0.282 99 I C -2.161 173.983 176.117 0.045 0.000 1.091 99 I CA -0.688 60.661 61.300 0.081 0.000 1.207 99 I CB 0.476 38.488 38.000 0.021 0.000 1.429 99 I HN 0.379 8.703 8.210 0.189 0.000 0.491 100 V N 9.309 129.254 119.914 0.052 0.000 2.577 100 V HA 0.325 4.373 4.120 -0.119 0.000 0.303 100 V C -1.434 174.477 176.094 -0.306 0.000 1.042 100 V CA -1.336 60.916 62.300 -0.080 0.000 0.872 100 V CB 2.719 34.539 31.823 -0.005 0.000 0.998 100 V HN -0.127 8.141 8.190 0.130 0.000 0.423 101 G N 6.209 114.678 108.800 -0.553 0.000 3.273 101 G HA2 -0.305 3.264 3.960 -0.652 0.000 0.325 101 G HA3 -0.305 2.460 3.960 -1.992 0.000 0.325 101 G C 0.602 175.377 174.900 -0.209 0.000 0.960 101 G CA -0.073 44.540 45.100 -0.811 0.000 0.808 101 G HN 0.395 8.448 8.290 -0.396 0.000 0.387 102 S N 3.935 119.563 115.700 -0.120 0.000 2.493 102 S HA -0.503 3.948 4.470 -0.032 0.000 0.243 102 S C 1.142 175.765 174.600 0.038 0.000 0.991 102 S CA 2.094 60.275 58.200 -0.032 0.000 0.957 102 S CB 0.090 63.265 63.200 -0.042 0.000 0.756 102 S HN 0.527 8.741 8.310 -0.159 0.000 0.521 103 D N 1.533 121.993 120.400 0.100 0.000 2.092 103 D HA -0.194 4.591 4.640 0.096 -0.087 0.193 103 D C -0.472 175.927 176.300 0.166 0.000 0.994 103 D CA 2.522 56.611 54.000 0.148 0.000 0.828 103 D CB 0.412 41.347 40.800 0.225 0.000 0.963 103 D HN -0.043 8.320 8.370 0.086 0.059 0.450 104 R N -3.853 116.799 120.500 0.254 0.000 2.575 104 R HA 0.637 5.266 4.340 0.223 -0.155 0.293 104 R C -1.527 174.950 176.300 0.295 0.000 0.983 104 R CA -1.891 54.368 56.100 0.264 0.000 0.887 104 R CB 3.484 33.933 30.300 0.248 0.000 1.184 104 R HN -0.432 8.045 8.270 0.345 0.000 0.445 105 A N 4.207 127.213 122.820 0.309 0.000 2.301 105 A HA 0.458 4.941 4.320 0.273 0.000 0.312 105 A C -2.261 175.626 177.584 0.505 0.000 1.182 105 A CA -1.419 50.837 52.037 0.365 0.000 0.826 105 A CB 2.432 21.674 19.000 0.403 0.000 1.134 105 A HN 0.743 9.074 8.150 0.303 0.000 0.501 106 I N 1.751 122.545 120.570 0.375 0.000 2.412 106 I HA 0.754 5.345 4.170 0.429 -0.163 0.296 106 I C -2.337 173.829 176.117 0.081 0.000 0.987 106 I CA -2.336 59.162 61.300 0.330 0.000 1.180 106 I CB 2.839 41.035 38.000 0.326 0.000 1.340 106 I HN 0.113 8.479 8.210 0.261 0.000 0.455 107 F N 8.108 128.026 119.950 -0.053 0.000 2.539 107 F HA 0.628 5.273 4.527 -0.105 -0.181 0.328 107 F C -1.242 174.413 175.800 -0.241 0.000 1.148 107 F CA -1.991 55.952 58.000 -0.094 0.000 0.940 107 F CB 3.162 42.181 39.000 0.032 0.000 1.194 107 F HN 0.721 9.160 8.300 0.233 0.000 0.438 108 M N 3.419 122.859 119.600 -0.267 0.000 2.129 108 M HA 0.230 4.486 4.480 -0.373 0.000 0.348 108 M C -1.574 174.638 176.300 -0.148 0.000 1.116 108 M CA -1.030 54.022 55.300 -0.414 0.000 1.022 108 M CB 0.592 32.525 32.600 -1.111 0.000 1.599 108 M HN 0.864 8.944 8.290 -0.349 0.000 0.449 109 L N 3.777 124.949 121.223 -0.084 0.000 2.265 109 L HA 0.354 4.726 4.340 0.054 0.000 0.289 109 L C 0.166 177.032 176.870 -0.006 0.000 1.033 109 L CA 0.028 54.859 54.840 -0.015 0.000 0.814 109 L CB 0.106 42.123 42.059 -0.070 0.000 1.203 109 L HN 0.622 8.776 8.230 -0.127 0.000 0.423 110 R N 2.268 122.803 120.500 0.058 0.000 2.240 110 R HA -0.020 4.370 4.340 0.083 0.000 0.203 110 R C -0.094 176.201 176.300 -0.008 0.000 1.011 110 R CA 0.323 56.466 56.100 0.071 0.000 1.007 110 R CB 0.322 30.700 30.300 0.130 0.000 0.911 110 R HN 0.147 8.476 8.270 0.098 0.000 0.468 111 D N -1.851 118.493 120.400 -0.092 0.000 2.629 111 D HA 0.053 4.597 4.640 -0.160 0.000 0.250 111 D C -0.264 175.726 176.300 -0.517 0.000 1.126 111 D CA -0.440 53.416 54.000 -0.240 0.000 0.852 111 D CB 1.898 42.594 40.800 -0.174 0.000 1.335 111 D HN -0.919 7.370 8.370 -0.069 0.039 0.518 112 G N 2.759 111.328 108.800 -0.385 0.000 3.337 112 G HA2 0.260 3.973 3.960 -0.411 0.000 0.246 112 G HA3 0.260 4.071 3.960 -0.249 0.000 0.246 112 G C 0.867 175.522 174.900 -0.407 0.000 1.131 112 G CA -0.131 44.743 45.100 -0.377 0.000 0.773 112 G HN 0.381 8.510 8.290 -0.268 0.000 0.544 113 S N 3.993 119.409 115.700 -0.473 0.000 2.348 113 S HA -0.277 4.056 4.470 -0.229 0.000 0.221 113 S C 0.829 175.278 174.600 -0.253 0.000 1.033 113 S CA 3.425 61.445 58.200 -0.300 0.000 1.010 113 S CB 0.318 63.408 63.200 -0.183 0.000 0.891 113 S HN -0.544 7.585 8.310 -0.541 -0.144 0.442 114 Y N -4.868 115.319 120.300 -0.189 0.000 2.537 114 Y HA 0.197 4.656 4.550 -0.152 0.000 0.303 114 Y C -0.516 175.292 175.900 -0.154 0.000 1.176 114 Y CA -3.604 54.355 58.100 -0.234 0.000 1.273 114 Y CB -2.408 35.732 38.460 -0.534 0.000 1.110 114 Y HN -0.648 6.950 8.280 -1.137 0.000 0.518 115 A N 3.130 125.877 122.820 -0.122 0.000 1.865 115 A HA -0.325 3.983 4.320 -0.020 0.000 0.217 115 A C 1.010 178.750 177.584 0.260 0.000 1.191 115 A CA 3.896 55.970 52.037 0.063 0.000 0.623 115 A CB -0.387 18.690 19.000 0.128 0.000 0.826 115 A HN -0.402 7.418 8.150 -0.225 0.195 0.444 116 W N -3.593 117.646 121.300 -0.101 0.000 2.595 116 W HA -0.325 4.294 4.660 -0.069 0.000 0.257 116 W C 1.585 178.073 176.519 -0.053 0.000 1.267 116 W CA 1.974 59.276 57.345 -0.071 0.000 1.300 116 W CB 0.219 29.639 29.460 -0.066 0.000 1.120 116 W HN 0.284 8.730 8.180 0.443 0.000 0.618 117 E N 0.990 121.279 120.200 0.148 0.000 2.046 117 E HA -0.292 4.104 4.350 0.076 0.000 0.190 117 E C 1.916 178.529 176.600 0.023 0.000 0.982 117 E CA 2.886 59.330 56.400 0.073 0.000 0.800 117 E CB -0.166 29.571 29.700 0.063 0.000 0.756 117 E HN -0.455 7.840 8.360 0.167 0.165 0.449 118 I N 0.712 121.282 120.570 -0.000 0.000 2.226 118 I HA -0.468 3.679 4.170 -0.039 0.000 0.245 118 I C 1.037 177.074 176.117 -0.134 0.000 1.100 118 I CA 3.440 64.706 61.300 -0.057 0.000 1.374 118 I CB 0.019 37.980 38.000 -0.065 0.000 1.057 118 I HN 0.217 8.453 8.210 0.042 0.000 0.413 119 K N -0.243 120.046 120.400 -0.185 0.000 2.032 119 K HA -0.489 3.626 4.320 -0.341 0.000 0.209 119 K C 1.780 178.215 176.600 -0.276 0.000 1.048 119 K CA 4.075 60.174 56.287 -0.315 0.000 0.927 119 K CB -0.506 31.686 32.500 -0.513 0.000 0.712 119 K HN -0.158 8.017 8.250 -0.126 0.000 0.441 120 D N -0.942 119.349 120.400 -0.181 0.000 2.123 120 D HA -0.299 4.243 4.640 -0.162 0.000 0.196 120 D C 2.015 178.261 176.300 -0.091 0.000 0.992 120 D CA 3.435 57.364 54.000 -0.118 0.000 0.833 120 D CB -0.077 40.706 40.800 -0.029 0.000 0.954 120 D HN -0.261 7.835 8.370 -0.137 0.193 0.455 121 F N -0.347 119.474 119.950 -0.215 0.000 2.171 121 F HA -0.292 4.134 4.527 -0.168 0.000 0.300 121 F C 0.584 176.182 175.800 -0.337 0.000 1.090 121 F CA 2.840 60.694 58.000 -0.242 0.000 1.293 121 F CB 0.316 39.159 39.000 -0.261 0.000 1.013 121 F HN -0.439 7.820 8.300 0.066 0.081 0.486 122 L N -3.956 116.947 121.223 -0.533 0.000 2.093 122 L HA -0.245 3.478 4.340 -1.029 0.000 0.208 122 L C 2.048 178.678 176.870 -0.401 0.000 1.085 122 L CA 2.473 56.900 54.840 -0.689 0.000 0.755 122 L CB 0.031 41.707 42.059 -0.639 0.000 0.904 122 L HN -0.297 7.631 8.230 -0.329 0.105 0.435 123 V N -6.024 113.713 119.914 -0.295 0.000 3.129 123 V HA -0.049 3.972 4.120 -0.164 0.000 0.259 123 V C 1.296 177.286 176.094 -0.174 0.000 1.116 123 V CA 2.178 64.360 62.300 -0.197 0.000 1.127 123 V CB 0.086 31.806 31.823 -0.172 0.000 0.742 123 V HN 0.006 8.019 8.190 -0.294 0.000 0.474 124 S N -0.649 114.922 115.700 -0.214 0.000 2.607 124 S HA -0.105 4.301 4.470 -0.108 0.000 0.224 124 S C 0.068 174.563 174.600 -0.175 0.000 0.969 124 S CA 0.561 58.664 58.200 -0.161 0.000 0.927 124 S CB 0.007 63.133 63.200 -0.124 0.000 0.772 124 S HN -0.365 7.628 8.310 -0.270 0.155 0.533 125 Q N 0.103 119.775 119.800 -0.214 0.000 2.256 125 Q HA 0.074 4.315 4.340 -0.165 0.000 0.232 125 Q C 0.710 176.664 176.000 -0.077 0.000 0.965 125 Q CA -0.485 55.220 55.803 -0.162 0.000 0.908 125 Q CB 1.328 29.970 28.738 -0.161 0.000 1.209 125 Q HN -0.878 7.139 8.270 -0.228 0.116 0.489 126 D N 1.675 122.049 120.400 -0.044 0.000 2.120 126 D HA -0.385 4.240 4.640 -0.024 0.000 0.191 126 D C 2.395 178.685 176.300 -0.017 0.000 0.994 126 D CA 3.790 57.777 54.000 -0.022 0.000 0.838 126 D CB -0.191 40.605 40.800 -0.007 0.000 0.976 126 D HN 0.378 8.723 8.370 -0.042 0.000 0.447 127 R N -0.786 119.711 120.500 -0.005 0.000 2.189 127 R HA -0.105 4.234 4.340 -0.002 0.000 0.218 127 R C -0.995 175.304 176.300 -0.002 0.000 1.074 127 R CA 0.531 56.632 56.100 0.002 0.000 0.991 127 R CB 0.159 30.466 30.300 0.013 0.000 0.883 127 R HN 0.241 8.511 8.270 0.001 0.000 0.457 128 C N -3.920 115.372 119.300 -0.013 0.000 0.172 128 C HA -0.329 4.209 4.460 -0.067 -0.118 0.018 128 C C -0.767 174.228 174.990 0.008 0.000 0.172 128 C CA 0.068 59.067 59.018 -0.031 0.000 0.511 128 C CB -0.573 27.142 27.740 -0.041 0.000 3.211 128 C HN -0.386 7.710 8.230 -0.018 0.124 1.117 129 A N 2.366 125.188 122.820 0.005 0.000 2.312 129 A HA 0.164 4.547 4.320 0.106 0.000 0.328 129 A C -1.077 176.511 177.584 0.006 0.000 1.158 129 A CA -1.046 51.034 52.037 0.072 0.000 0.821 129 A CB 2.485 21.608 19.000 0.204 0.000 1.170 129 A HN 0.286 8.299 8.150 -0.061 0.100 0.490 130 E N 2.537 122.760 120.200 0.038 0.000 2.115 130 E HA 0.175 4.508 4.350 -0.029 0.000 0.282 130 E C -1.645 174.964 176.600 0.015 0.000 0.987 130 E CA -0.879 55.526 56.400 0.008 0.000 0.797 130 E CB 1.448 31.162 29.700 0.023 0.000 1.086 130 E HN 0.278 8.685 8.360 0.079 0.000 0.397 131 V N 5.441 125.328 119.914 -0.045 0.000 2.459 131 V HA 0.225 4.472 4.120 0.004 -0.125 0.295 131 V C -0.319 175.751 176.094 -0.040 0.000 1.029 131 V CA -1.321 60.944 62.300 -0.057 0.000 0.874 131 V CB 1.775 33.494 31.823 -0.174 0.000 0.985 131 V HN 0.337 8.479 8.190 -0.080 0.000 0.438 132 T N 3.252 117.819 114.554 0.023 0.000 2.909 132 T HA 0.339 4.696 4.350 0.012 0.000 0.299 132 T C -1.080 173.643 174.700 0.038 0.000 1.073 132 T CA -2.607 59.522 62.100 0.048 0.000 0.999 132 T CB 3.051 71.985 68.868 0.109 0.000 1.098 132 T HN 0.390 8.666 8.240 0.061 0.000 0.477 133 L N 1.880 123.120 121.223 0.028 0.000 2.421 133 L HA 0.404 4.840 4.340 -0.081 -0.144 0.263 133 L C 0.333 177.178 176.870 -0.041 0.000 1.122 133 L CA -0.663 54.165 54.840 -0.020 0.000 0.804 133 L CB 1.025 43.112 42.059 0.047 0.000 1.150 133 L HN -0.074 8.183 8.230 0.045 0.000 0.457 134 E N 0.733 120.833 120.200 -0.167 0.000 2.354 134 E HA -0.100 4.262 4.350 0.020 0.000 0.269 134 E C 1.106 177.704 176.600 -0.002 0.000 1.036 134 E CA 0.134 56.460 56.400 -0.123 0.000 0.876 134 E CB 1.558 31.087 29.700 -0.284 0.000 1.009 134 E HN -0.145 8.094 8.360 -0.202 0.000 0.416 135 G N 6.640 115.486 108.800 0.077 0.000 5.206 135 G HA2 -0.389 3.605 3.960 0.056 0.000 0.328 135 G HA3 -0.389 3.577 3.960 0.011 0.000 0.328 135 G C -0.620 174.278 174.900 -0.003 0.000 1.382 135 G CA 0.975 46.096 45.100 0.035 0.000 0.994 135 G HN 0.407 8.802 8.290 0.176 0.000 0.800 136 Q N 1.463 121.226 119.800 -0.062 0.000 2.423 136 Q HA 0.291 4.589 4.340 -0.069 0.000 0.278 136 Q C -1.257 174.638 176.000 -0.175 0.000 1.097 136 Q CA -0.851 54.882 55.803 -0.116 0.000 0.809 136 Q CB 2.641 31.278 28.738 -0.169 0.000 1.391 136 Q HN 0.158 8.347 8.270 -0.075 0.037 0.428 137 M N 0.459 119.971 119.600 -0.146 0.000 2.456 137 M HA 0.249 4.679 4.480 -0.084 0.000 0.324 137 M C -0.272 175.940 176.300 -0.147 0.000 1.124 137 M CA -0.533 54.712 55.300 -0.092 0.000 0.959 137 M CB 1.926 34.549 32.600 0.038 0.000 1.692 137 M HN 0.129 8.355 8.290 -0.106 0.000 0.444 138 Y N 1.194 121.538 120.300 0.074 0.000 2.243 138 Y HA -0.104 4.454 4.550 0.014 0.000 0.293 138 Y C -1.368 174.567 175.900 0.057 0.000 1.124 138 Y CA 1.379 59.500 58.100 0.034 0.000 1.159 138 Y CB -1.728 36.715 38.460 -0.028 0.000 1.008 138 Y HN 0.267 8.671 8.280 0.207 0.000 0.527 139 P HA 0.025 4.547 4.420 0.171 0.000 0.282 139 P C -0.247 177.134 177.300 0.135 0.000 1.249 139 P CA -0.229 63.001 63.100 0.217 0.000 0.806 139 P CB 0.296 32.203 31.700 0.345 0.000 0.984 140 G N 1.127 109.984 108.800 0.095 0.000 2.248 140 G HA2 -0.320 3.671 3.960 0.052 0.000 0.263 140 G HA3 -0.320 3.674 3.960 0.057 0.000 0.263 140 G C -0.298 174.627 174.900 0.042 0.000 1.082 140 G CA 0.020 45.157 45.100 0.060 0.000 0.863 140 G HN 0.115 8.463 8.290 0.096 0.000 0.495 141 K N 0.000 120.424 120.400 0.040 0.000 2.780 141 K HA 0.000 4.329 4.320 0.016 0.000 0.191 141 K CA 0.000 56.301 56.287 0.024 0.000 0.838 141 K CB 0.000 32.515 32.500 0.025 0.000 1.064 141 K HN 0.000 8.280 8.250 0.051 0.000 0.543