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 1pnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAEGYQYRA LYDYKKEREE DIDLHLGDIL TVNKGSLVAL GFSDGQEAKP DATA SEQUENCE EEIGWLNGYN ETTGERGDFP GTYVEYIGRK KISP 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N -1.015 114.685 115.700 -0.000 0.000 2.656 2 S HA 0.271 4.738 4.470 -0.006 0.000 0.273 2 S C -1.267 173.332 174.600 -0.002 0.000 1.168 2 S CA -0.391 57.809 58.200 -0.002 0.000 0.817 2 S CB 1.403 64.606 63.200 0.004 0.000 1.146 2 S HN -0.283 8.027 8.310 0.002 0.000 0.475 3 A N 2.304 125.120 122.820 -0.007 0.000 2.425 3 A HA -0.003 4.312 4.320 -0.008 0.000 0.242 3 A C -0.559 177.023 177.584 -0.004 0.000 1.077 3 A CA 0.236 52.268 52.037 -0.009 0.000 0.781 3 A CB 0.343 19.329 19.000 -0.023 0.000 1.020 3 A HN 0.200 8.345 8.150 -0.009 0.000 0.494 4 E N -0.797 119.402 120.200 -0.003 0.000 2.338 4 E HA -0.005 4.343 4.350 -0.003 0.000 0.231 4 E C -1.394 175.180 176.600 -0.043 0.000 1.231 4 E CA -0.745 55.653 56.400 -0.003 0.000 1.490 4 E CB -0.462 29.252 29.700 0.024 0.000 1.360 4 E HN 0.397 8.758 8.360 0.002 0.000 0.435 5 G N -1.380 107.371 108.800 -0.081 0.000 2.339 5 G HA2 -0.165 3.578 3.960 -0.361 0.000 0.275 5 G HA3 -0.165 3.646 3.960 -0.321 -0.043 0.275 5 G C -1.662 173.154 174.900 -0.141 0.000 1.323 5 G CA -0.488 44.453 45.100 -0.265 0.000 0.927 5 G HN -0.951 7.209 8.290 -0.037 0.107 0.486 6 Y N -1.528 118.809 120.300 0.062 0.000 2.320 6 Y HA 0.224 4.841 4.550 -0.063 -0.105 0.324 6 Y C -0.898 174.996 175.900 -0.009 0.000 1.190 6 Y CA -1.878 56.232 58.100 0.018 0.000 1.215 6 Y CB 0.777 39.325 38.460 0.147 0.000 1.221 6 Y HN -0.530 7.126 8.280 -1.041 0.000 0.486 7 Q N -1.753 117.993 119.800 -0.090 0.000 2.458 7 Q HA 0.942 5.519 4.340 0.097 -0.179 0.282 7 Q C -0.804 174.933 176.000 -0.438 0.000 1.106 7 Q CA -1.813 53.919 55.803 -0.118 0.000 0.814 7 Q CB 5.267 33.918 28.738 -0.145 0.000 1.425 7 Q HN 0.268 8.402 8.270 -0.226 0.000 0.437 8 Y N -2.875 117.353 120.300 -0.120 0.000 2.553 8 Y HA 0.291 4.912 4.550 -0.090 -0.125 0.347 8 Y C -1.426 174.403 175.900 -0.118 0.000 1.019 8 Y CA -1.192 56.857 58.100 -0.085 0.000 1.032 8 Y CB 4.874 43.333 38.460 -0.000 0.000 1.284 8 Y HN 0.248 8.589 8.280 0.102 0.000 0.466 9 R N 1.344 121.873 120.500 0.049 0.000 2.439 9 R HA 0.349 4.665 4.340 -0.039 0.000 0.310 9 R C -1.102 175.206 176.300 0.012 0.000 0.955 9 R CA -1.951 54.144 56.100 -0.010 0.000 0.853 9 R CB 3.432 33.712 30.300 -0.033 0.000 1.171 9 R HN 0.402 8.604 8.270 0.087 0.121 0.449 10 A N 6.145 128.948 122.820 -0.029 0.000 2.555 10 A HA -0.211 4.120 4.320 0.019 0.000 0.233 10 A C -1.568 176.037 177.584 0.035 0.000 1.060 10 A CA 1.495 53.531 52.037 -0.002 0.000 0.759 10 A CB 0.551 19.524 19.000 -0.045 0.000 0.995 10 A HN 0.096 8.206 8.150 -0.066 0.000 0.506 11 L N 3.547 124.834 121.223 0.105 0.000 2.445 11 L HA 0.164 4.524 4.340 0.034 0.000 0.207 11 L C -0.207 176.719 176.870 0.093 0.000 1.053 11 L CA 1.305 56.209 54.840 0.107 0.000 0.841 11 L CB 2.191 44.346 42.059 0.159 0.000 1.074 11 L HN 0.203 8.532 8.230 0.164 0.000 0.479 12 Y N -2.917 117.501 120.300 0.197 0.000 2.562 12 Y HA 0.058 4.696 4.550 0.148 0.000 0.345 12 Y C -1.881 174.136 175.900 0.195 0.000 1.045 12 Y CA -1.205 57.028 58.100 0.221 0.000 1.028 12 Y CB 4.080 42.743 38.460 0.339 0.000 1.297 12 Y HN -0.807 7.715 8.280 0.404 0.000 0.463 13 D N 1.123 121.709 120.400 0.310 0.000 2.401 13 D HA -0.209 4.665 4.640 0.179 -0.127 0.254 13 D C -1.487 174.928 176.300 0.192 0.000 1.192 13 D CA 0.905 55.034 54.000 0.215 0.000 0.885 13 D CB 0.256 41.157 40.800 0.167 0.000 1.147 13 D HN -0.038 8.502 8.370 0.283 0.000 0.478 14 Y N 6.670 126.946 120.300 -0.039 0.000 2.409 14 Y HA 0.288 4.725 4.550 -0.188 0.000 0.343 14 Y C -2.017 173.850 175.900 -0.055 0.000 0.973 14 Y CA -0.778 57.220 58.100 -0.171 0.000 1.064 14 Y CB 3.271 41.486 38.460 -0.409 0.000 1.207 14 Y HN -0.122 8.176 8.280 0.197 0.100 0.452 15 K N 5.643 125.605 120.400 -0.729 0.000 2.098 15 K HA 0.104 4.236 4.320 -0.313 0.000 0.261 15 K C -0.859 175.144 176.600 -0.996 0.000 0.987 15 K CA -1.402 54.532 56.287 -0.589 0.000 0.916 15 K CB 2.043 34.351 32.500 -0.320 0.000 1.039 15 K HN 0.228 8.081 8.250 -0.663 0.000 0.455 16 K N 1.296 121.449 120.400 -0.412 0.000 2.234 16 K HA 0.089 4.332 4.320 -0.127 0.000 0.282 16 K C -0.079 176.461 176.600 -0.100 0.000 1.039 16 K CA 0.030 56.220 56.287 -0.162 0.000 0.928 16 K CB 0.302 32.829 32.500 0.044 0.000 1.039 16 K HN 0.351 8.466 8.250 -0.226 0.000 0.470 17 E N 3.601 123.794 120.200 -0.013 0.000 2.490 17 E HA -0.044 4.293 4.350 -0.022 0.000 0.209 17 E C -0.788 175.836 176.600 0.040 0.000 0.971 17 E CA -0.124 56.281 56.400 0.008 0.000 0.988 17 E CB 0.843 30.561 29.700 0.031 0.000 1.029 17 E HN 0.428 8.839 8.360 0.085 0.000 0.496 18 R N -0.850 119.691 120.500 0.068 0.000 2.740 18 R HA 0.201 4.558 4.340 0.028 0.000 0.282 18 R C 1.090 177.414 176.300 0.041 0.000 0.969 18 R CA -1.050 55.078 56.100 0.046 0.000 0.918 18 R CB 1.475 31.799 30.300 0.040 0.000 1.175 18 R HN -0.287 8.046 8.270 0.104 0.000 0.464 19 E N 3.021 123.233 120.200 0.020 0.000 2.333 19 E HA -0.263 4.103 4.350 0.026 0.000 0.198 19 E C 0.302 176.914 176.600 0.020 0.000 1.007 19 E CA 2.221 58.633 56.400 0.019 0.000 0.845 19 E CB -0.045 29.659 29.700 0.008 0.000 0.766 19 E HN 0.569 8.936 8.360 0.011 0.000 0.507 20 E N -2.084 118.120 120.200 0.006 0.000 2.371 20 E HA 0.030 4.378 4.350 -0.003 0.000 0.194 20 E C -0.810 175.811 176.600 0.035 0.000 1.012 20 E CA 0.242 56.636 56.400 -0.010 0.000 0.860 20 E CB 0.101 29.753 29.700 -0.080 0.000 0.811 20 E HN 0.048 8.350 8.360 -0.001 0.058 0.502 21 D N -2.696 117.755 120.400 0.085 0.000 2.332 21 D HA 0.332 5.227 4.640 0.204 -0.133 0.252 21 D C -0.599 175.805 176.300 0.173 0.000 1.050 21 D CA -0.423 53.689 54.000 0.187 0.000 0.970 21 D CB 2.618 43.599 40.800 0.302 0.000 1.141 21 D HN -0.712 7.535 8.370 0.072 0.166 0.485 22 I N -4.014 116.685 120.570 0.214 0.000 3.067 22 I HA 0.346 4.592 4.170 0.127 0.000 0.312 22 I C -2.209 174.020 176.117 0.186 0.000 1.073 22 I CA -2.058 59.339 61.300 0.161 0.000 1.016 22 I CB 2.561 40.638 38.000 0.128 0.000 1.227 22 I HN -0.270 8.103 8.210 0.272 0.000 0.456 23 D N 1.189 121.678 120.400 0.148 0.000 2.350 23 D HA -0.064 4.653 4.640 0.129 0.000 0.249 23 D C -0.899 175.481 176.300 0.133 0.000 1.119 23 D CA 1.003 55.109 54.000 0.178 0.000 0.886 23 D CB 0.618 41.551 40.800 0.222 0.000 1.195 23 D HN -0.043 8.408 8.370 0.134 0.000 0.437 24 L N 2.130 123.439 121.223 0.143 0.000 2.386 24 L HA 0.393 4.462 4.340 -0.451 0.000 0.271 24 L C -1.333 175.568 176.870 0.052 0.000 0.993 24 L CA -1.068 53.722 54.840 -0.084 0.000 0.819 24 L CB 2.477 44.585 42.059 0.080 0.000 1.294 24 L HN 0.153 8.502 8.230 0.198 0.000 0.414 25 H N -0.546 118.541 119.070 0.029 0.000 2.949 25 H HA 0.411 5.155 4.556 0.030 -0.170 0.310 25 H C -0.164 175.166 175.328 0.003 0.000 1.405 25 H CA -2.221 53.837 56.048 0.017 0.000 1.253 25 H CB 1.535 31.298 29.762 0.002 0.000 1.932 25 H HN 0.010 7.924 8.280 -0.610 0.000 0.602 26 L N -0.563 120.726 121.223 0.110 0.000 2.439 26 L HA -0.181 4.154 4.340 -0.008 0.000 0.261 26 L C 1.217 178.095 176.870 0.013 0.000 1.153 26 L CA 0.388 55.239 54.840 0.017 0.000 0.808 26 L CB 0.502 42.549 42.059 -0.020 0.000 1.126 26 L HN 0.197 8.516 8.230 0.148 0.000 0.460 27 G N 0.553 109.342 108.800 -0.018 0.000 2.238 27 G HA2 -0.368 3.574 3.960 -0.030 0.000 0.270 27 G HA3 -0.368 3.585 3.960 -0.010 0.000 0.270 27 G C -0.422 174.461 174.900 -0.029 0.000 0.977 27 G CA 0.433 45.520 45.100 -0.021 0.000 0.639 27 G HN 0.522 8.793 8.290 -0.032 0.000 0.544 28 D N 1.646 122.019 120.400 -0.045 0.000 2.338 28 D HA 0.006 4.611 4.640 -0.058 0.000 0.255 28 D C -0.990 175.239 176.300 -0.119 0.000 1.237 28 D CA 1.068 55.013 54.000 -0.092 0.000 0.883 28 D CB 0.204 40.884 40.800 -0.200 0.000 1.087 28 D HN -0.486 7.739 8.370 -0.039 0.122 0.485 29 I N 4.386 124.894 120.570 -0.102 0.000 2.396 29 I HA 0.257 4.524 4.170 -0.104 -0.159 0.292 29 I C -0.863 175.157 176.117 -0.161 0.000 0.999 29 I CA -0.421 60.813 61.300 -0.111 0.000 1.310 29 I CB 1.910 39.860 38.000 -0.084 0.000 1.404 29 I HN -0.200 7.963 8.210 -0.079 0.000 0.496 30 L N 7.368 128.483 121.223 -0.181 0.000 2.331 30 L HA 0.471 4.741 4.340 -0.328 -0.127 0.275 30 L C -0.623 176.118 176.870 -0.215 0.000 1.022 30 L CA -0.803 53.871 54.840 -0.277 0.000 0.812 30 L CB 2.414 44.214 42.059 -0.431 0.000 1.257 30 L HN 0.242 8.400 8.230 -0.120 0.000 0.435 31 T N 3.616 117.886 114.554 -0.473 0.000 2.893 31 T HA 0.725 5.171 4.350 -0.138 -0.179 0.291 31 T C -0.762 173.655 174.700 -0.473 0.000 1.028 31 T CA -1.217 60.631 62.100 -0.419 0.000 0.995 31 T CB 2.183 70.784 68.868 -0.445 0.000 1.051 31 T HN -0.120 7.672 8.240 -0.746 0.000 0.470 32 V N 2.152 122.000 119.914 -0.111 0.000 4.114 32 V HA 0.265 4.455 4.120 0.116 0.000 0.293 32 V C -0.770 175.308 176.094 -0.027 0.000 1.371 32 V CA -3.175 59.142 62.300 0.028 0.000 0.929 32 V CB 1.398 33.309 31.823 0.147 0.000 1.281 32 V HN 0.210 8.361 8.190 -0.065 0.000 0.468 33 N N -0.855 117.785 118.700 -0.100 0.000 2.366 33 N HA -0.008 4.676 4.740 -0.093 0.000 0.277 33 N C 0.740 175.860 175.510 -0.651 0.000 1.275 33 N CA 0.679 53.614 53.050 -0.191 0.000 0.964 33 N CB 1.520 39.990 38.487 -0.027 0.000 1.167 33 N HN 0.239 8.616 8.380 -0.006 0.000 0.568 34 K N -1.899 118.301 120.400 -0.333 0.000 2.443 34 K HA 0.228 4.233 4.320 -0.526 0.000 0.200 34 K C 0.418 177.078 176.600 0.100 0.000 1.278 34 K CA 0.638 56.780 56.287 -0.242 0.000 0.925 34 K CB 1.328 33.777 32.500 -0.084 0.000 1.225 34 K HN 0.528 8.698 8.250 -0.133 0.000 0.514 35 G N 0.919 109.782 108.800 0.105 0.000 5.414 35 G HA2 0.124 4.221 3.960 0.229 0.000 0.202 35 G HA3 0.124 4.154 3.960 0.117 0.000 0.202 35 G C -1.019 173.956 174.900 0.126 0.000 0.727 35 G CA 0.840 46.034 45.100 0.156 0.000 0.670 35 G HN -0.113 8.201 8.290 0.041 0.000 0.442 36 S N 0.270 116.055 115.700 0.141 0.000 2.605 36 S HA 0.113 4.650 4.470 0.112 0.000 0.142 36 S C 0.186 174.878 174.600 0.154 0.000 1.452 36 S CA -0.508 57.764 58.200 0.119 0.000 1.240 36 S CB 0.351 63.599 63.200 0.079 0.000 1.538 36 S HN -0.475 7.932 8.310 0.162 0.000 0.394 37 L N 3.172 124.513 121.223 0.196 0.000 2.263 37 L HA -0.299 4.191 4.340 0.250 0.000 0.216 37 L C 0.762 177.740 176.870 0.181 0.000 1.111 37 L CA 2.279 57.244 54.840 0.209 0.000 0.773 37 L CB -0.091 42.083 42.059 0.191 0.000 0.906 37 L HN 0.429 8.778 8.230 0.198 0.000 0.439 38 V N -2.443 117.558 119.914 0.145 0.000 3.186 38 V HA -0.372 3.832 4.120 0.140 0.000 0.270 38 V C 1.776 177.939 176.094 0.114 0.000 1.149 38 V CA 1.467 63.841 62.300 0.123 0.000 1.160 38 V CB -1.859 30.017 31.823 0.088 0.000 0.758 38 V HN -0.289 7.933 8.190 0.132 0.047 0.516 39 A N 0.870 123.759 122.820 0.115 0.000 2.042 39 A HA -0.223 4.147 4.320 0.083 0.000 0.222 39 A C 0.665 178.312 177.584 0.105 0.000 1.167 39 A CA 2.751 54.848 52.037 0.100 0.000 0.649 39 A CB -0.188 18.874 19.000 0.105 0.000 0.809 39 A HN -0.127 7.921 8.150 0.123 0.176 0.457 40 L N -5.936 115.371 121.223 0.140 0.000 2.817 40 L HA 0.221 4.637 4.340 0.127 0.000 0.248 40 L C 0.060 177.089 176.870 0.264 0.000 1.133 40 L CA -0.426 54.519 54.840 0.175 0.000 0.935 40 L CB 0.904 43.026 42.059 0.105 0.000 1.266 40 L HN -0.214 7.949 8.230 0.161 0.164 0.535 41 G N -0.658 108.267 108.800 0.209 0.000 2.176 41 G HA2 -0.393 3.632 3.960 0.108 0.000 0.252 41 G HA3 -0.393 3.634 3.960 0.112 0.000 0.252 41 G C -0.406 174.587 174.900 0.156 0.000 1.024 41 G CA 0.592 45.782 45.100 0.151 0.000 0.755 41 G HN -0.711 7.470 8.290 0.174 0.214 0.507 42 F N -0.721 119.248 119.950 0.032 0.000 2.377 42 F HA 0.171 4.708 4.527 0.016 0.000 0.328 42 F C -0.805 175.008 175.800 0.022 0.000 1.094 42 F CA 0.186 58.200 58.000 0.024 0.000 1.093 42 F CB 1.614 40.631 39.000 0.029 0.000 1.214 42 F HN -0.831 7.671 8.300 0.388 0.031 0.518 43 S N 0.604 116.334 115.700 0.051 0.000 3.041 43 S HA 0.034 4.552 4.470 0.079 0.000 0.250 43 S C -0.912 173.704 174.600 0.026 0.000 0.898 43 S CA 0.625 58.847 58.200 0.038 0.000 1.100 43 S CB -0.282 62.910 63.200 -0.014 0.000 1.149 43 S HN 0.070 8.316 8.310 -0.107 0.000 0.540 44 D N 0.377 120.827 120.400 0.085 0.000 2.468 44 D HA 0.117 4.768 4.640 0.019 0.000 0.243 44 D C 0.569 176.902 176.300 0.055 0.000 0.994 44 D CA 1.487 55.525 54.000 0.065 0.000 0.932 44 D CB 0.890 41.761 40.800 0.119 0.000 1.078 44 D HN 0.031 8.514 8.370 0.189 0.000 0.473 45 G N -0.159 108.685 108.800 0.074 0.000 2.159 45 G HA2 -0.273 3.691 3.960 0.007 0.000 0.227 45 G HA3 -0.273 3.691 3.960 0.006 0.000 0.227 45 G C -0.564 174.312 174.900 -0.040 0.000 0.986 45 G CA 0.025 45.131 45.100 0.011 0.000 0.651 45 G HN -0.105 8.270 8.290 0.141 0.000 0.523 46 Q N 0.211 119.995 119.800 -0.025 0.000 1.916 46 Q HA -0.221 4.065 4.340 -0.091 0.000 0.203 46 Q C -0.206 175.672 176.000 -0.202 0.000 0.983 46 Q CA 1.357 57.106 55.803 -0.089 0.000 0.846 46 Q CB 0.157 28.867 28.738 -0.047 0.000 0.909 46 Q HN -0.039 8.206 8.270 0.039 0.049 0.427 47 E N -3.057 117.012 120.200 -0.217 0.000 2.222 47 E HA -0.346 3.889 4.350 -0.193 0.000 0.189 47 E C -1.886 174.244 176.600 -0.784 0.000 1.415 47 E CA 0.811 57.018 56.400 -0.321 0.000 0.689 47 E CB -1.194 28.288 29.700 -0.362 0.000 1.107 47 E HN 0.114 8.393 8.360 -0.135 0.000 0.350 48 A N -5.033 117.262 122.820 -0.874 0.000 2.431 48 A HA 0.016 2.365 4.320 -3.285 0.000 0.149 48 A C -1.265 175.984 177.584 -0.558 0.000 1.903 48 A CA 0.705 51.912 52.037 -1.384 0.000 1.329 48 A CB 0.413 18.939 19.000 -0.791 0.000 1.467 48 A HN -0.210 7.654 8.150 -0.477 0.000 0.352 49 K N 0.585 120.812 120.400 -0.288 0.000 2.562 49 K HA 0.602 4.872 4.320 -0.083 0.000 0.206 49 K C -1.549 175.019 176.600 -0.053 0.000 1.033 49 K CA -3.948 52.270 56.287 -0.115 0.000 1.029 49 K CB -0.131 32.317 32.500 -0.087 0.000 1.393 49 K HN -0.223 7.857 8.250 -0.284 0.000 0.539 50 P HA -0.206 4.206 4.420 -0.013 0.000 0.221 50 P C 0.755 178.038 177.300 -0.027 0.000 1.145 50 P CA 1.699 64.811 63.100 0.019 0.000 0.795 50 P CB 0.219 31.990 31.700 0.117 0.000 0.775 51 E N -3.871 116.317 120.200 -0.020 0.000 2.097 51 E HA -0.269 4.054 4.350 -0.044 0.000 0.196 51 E C 1.342 177.921 176.600 -0.035 0.000 1.000 51 E CA 2.291 58.671 56.400 -0.033 0.000 0.804 51 E CB -0.629 29.055 29.700 -0.026 0.000 0.740 51 E HN 0.416 8.711 8.360 -0.009 0.059 0.454 52 E N -4.316 115.871 120.200 -0.021 0.000 2.276 52 E HA -0.054 4.291 4.350 -0.008 0.000 0.193 52 E C 0.764 177.376 176.600 0.019 0.000 0.983 52 E CA 0.131 56.530 56.400 -0.002 0.000 0.861 52 E CB 0.314 30.019 29.700 0.010 0.000 0.817 52 E HN -0.672 7.667 8.360 -0.021 0.009 0.485 53 I N 1.358 121.933 120.570 0.009 0.000 2.813 53 I HA -0.210 4.059 4.170 0.164 0.000 0.287 53 I C 0.649 176.735 176.117 -0.051 0.000 1.196 53 I CA -0.091 61.221 61.300 0.019 0.000 1.421 53 I CB 0.473 38.408 38.000 -0.108 0.000 1.365 53 I HN -0.781 7.346 8.210 -0.012 0.075 0.591 54 G N 4.507 113.309 108.800 0.004 0.000 2.542 54 G HA2 0.026 3.906 3.960 -0.134 0.000 0.211 54 G HA3 0.026 4.036 3.960 0.083 0.000 0.211 54 G C -1.524 173.190 174.900 -0.311 0.000 1.702 54 G CA 0.161 45.218 45.100 -0.073 0.000 0.935 54 G HN 0.129 8.502 8.290 0.138 0.000 0.509 55 W N 0.168 121.390 121.300 -0.129 0.000 2.361 55 W HA 0.221 4.808 4.660 -0.329 -0.124 0.309 55 W C -0.541 175.740 176.519 -0.398 0.000 1.122 55 W CA 0.146 57.336 57.345 -0.258 0.000 1.208 55 W CB 1.141 30.508 29.460 -0.155 0.000 1.246 55 W HN -0.220 8.108 8.180 0.246 0.000 0.490 56 L N 3.894 124.769 121.223 -0.580 0.000 2.317 56 L HA 0.292 4.376 4.340 -0.428 0.000 0.281 56 L C -1.520 174.968 176.870 -0.637 0.000 1.024 56 L CA -1.168 53.233 54.840 -0.732 0.000 0.810 56 L CB 2.252 43.647 42.059 -1.107 0.000 1.240 56 L HN 0.555 8.258 8.230 -0.879 0.000 0.427 57 N N 2.321 120.913 118.700 -0.180 0.000 2.419 57 N HA 0.232 5.185 4.740 0.132 -0.133 0.277 57 N C -0.769 174.866 175.510 0.209 0.000 1.006 57 N CA -0.479 52.613 53.050 0.069 0.000 0.923 57 N CB 2.115 40.644 38.487 0.070 0.000 1.140 57 N HN 0.429 8.721 8.380 -0.147 0.000 0.488 58 G N 2.666 111.683 108.800 0.362 0.000 2.731 58 G HA2 0.641 4.774 3.960 0.289 0.000 0.309 58 G HA3 0.641 4.702 3.960 0.168 0.000 0.309 58 G C -3.342 171.706 174.900 0.247 0.000 1.273 58 G CA 0.179 45.435 45.100 0.260 0.000 0.798 58 G HN 0.038 8.594 8.290 0.443 0.000 0.509 59 Y N -5.825 114.504 120.300 0.048 0.000 2.524 59 Y HA 0.506 5.131 4.550 0.019 -0.064 0.347 59 Y C -2.447 173.433 175.900 -0.033 0.000 1.005 59 Y CA -2.731 55.376 58.100 0.011 0.000 1.025 59 Y CB 2.285 40.756 38.460 0.018 0.000 1.275 59 Y HN -0.316 7.646 8.280 -0.530 0.000 0.460 60 N N 2.994 121.712 118.700 0.031 0.000 2.527 60 N HA 0.366 5.018 4.740 -0.146 0.000 0.236 60 N C 0.181 175.727 175.510 0.061 0.000 0.999 60 N CA -1.348 51.673 53.050 -0.049 0.000 0.935 60 N CB 0.074 38.510 38.487 -0.085 0.000 1.132 60 N HN 0.094 8.435 8.380 0.107 0.103 0.511 61 E N 5.778 126.021 120.200 0.071 0.000 2.130 61 E HA -0.406 4.051 4.350 0.178 0.000 0.196 61 E C 1.882 178.522 176.600 0.066 0.000 0.998 61 E CA 3.517 59.986 56.400 0.116 0.000 0.806 61 E CB -0.187 29.572 29.700 0.098 0.000 0.738 61 E HN 0.410 8.763 8.360 -0.012 0.000 0.459 62 T N 0.304 114.880 114.554 0.037 0.000 2.699 62 T HA -0.267 4.105 4.350 0.037 0.000 0.268 62 T C 1.277 176.014 174.700 0.063 0.000 1.036 62 T CA 3.399 65.525 62.100 0.042 0.000 1.147 62 T CB -0.262 68.629 68.868 0.038 0.000 0.862 62 T HN 0.354 8.589 8.240 0.013 0.013 0.446 63 T N -4.252 110.347 114.554 0.076 0.000 3.054 63 T HA 0.202 4.602 4.350 0.084 0.000 0.255 63 T C 0.503 175.247 174.700 0.074 0.000 1.035 63 T CA -1.180 60.974 62.100 0.092 0.000 0.941 63 T CB 0.299 69.253 68.868 0.143 0.000 1.026 63 T HN -0.653 7.516 8.240 0.061 0.107 0.533 64 G N 2.726 111.572 108.800 0.075 0.000 2.269 64 G HA2 -0.483 3.534 3.960 0.095 0.000 0.277 64 G HA3 -0.483 3.510 3.960 0.055 0.000 0.277 64 G C -0.105 174.844 174.900 0.081 0.000 1.008 64 G CA 1.376 46.522 45.100 0.076 0.000 0.774 64 G HN -0.493 7.625 8.290 0.076 0.218 0.511 65 E N -0.668 119.588 120.200 0.093 0.000 2.280 65 E HA 0.154 4.550 4.350 0.076 0.000 0.261 65 E C -1.374 175.300 176.600 0.125 0.000 1.088 65 E CA -0.677 55.778 56.400 0.090 0.000 0.915 65 E CB 2.745 32.494 29.700 0.083 0.000 1.141 65 E HN -0.743 7.635 8.360 0.092 0.038 0.433 66 R N 1.656 122.225 120.500 0.115 0.000 2.522 66 R HA 0.281 4.871 4.340 0.204 -0.127 0.283 66 R C -1.546 174.833 176.300 0.132 0.000 1.074 66 R CA -0.804 55.386 56.100 0.149 0.000 0.925 66 R CB 2.197 32.566 30.300 0.115 0.000 1.205 66 R HN 0.205 8.532 8.270 0.094 0.000 0.436 67 G N 5.027 113.928 108.800 0.168 0.000 2.494 67 G HA2 0.217 4.253 3.960 0.127 0.000 0.308 67 G HA3 0.217 4.271 3.960 0.157 0.000 0.308 67 G C -2.938 172.112 174.900 0.249 0.000 1.263 67 G CA 0.089 45.289 45.100 0.168 0.000 0.840 67 G HN 0.322 8.730 8.290 0.196 0.000 0.479 68 D N 0.196 120.742 120.400 0.244 0.000 2.228 68 D HA 0.915 5.865 4.640 0.287 -0.138 0.247 68 D C -1.271 175.356 176.300 0.545 0.000 0.995 68 D CA -0.559 53.628 54.000 0.311 0.000 0.903 68 D CB 4.113 44.991 40.800 0.130 0.000 1.205 68 D HN -0.585 7.895 8.370 0.183 0.000 0.459 69 F N -3.481 116.679 119.950 0.350 0.000 2.641 69 F HA 0.603 5.234 4.527 0.175 0.000 0.308 69 F C -3.321 172.239 175.800 -0.401 0.000 1.105 69 F CA -3.023 55.013 58.000 0.059 0.000 0.964 69 F CB 1.277 40.223 39.000 -0.089 0.000 1.294 69 F HN 0.523 8.768 8.300 -0.092 0.000 0.442 70 P HA 0.039 3.579 4.420 -1.653 -0.112 0.270 70 P C 0.146 177.145 177.300 -0.500 0.000 1.223 70 P CA -0.552 61.899 63.100 -1.082 0.000 0.785 70 P CB 0.603 31.801 31.700 -0.836 0.000 0.923 71 G N -1.610 106.912 108.800 -0.465 0.000 3.782 71 G HA2 0.020 3.908 3.960 -0.121 0.000 0.288 71 G HA3 0.020 3.838 3.960 -0.237 0.000 0.288 71 G C -1.007 173.821 174.900 -0.121 0.000 1.300 71 G CA 0.383 45.350 45.100 -0.221 0.000 1.261 71 G HN -0.016 7.924 8.290 -0.583 0.000 0.591 72 T N -2.674 111.816 114.554 -0.106 0.000 2.993 72 T HA 0.204 4.495 4.350 -0.099 0.000 0.260 72 T C -0.714 173.893 174.700 -0.155 0.000 0.939 72 T CA -0.153 61.873 62.100 -0.122 0.000 0.886 72 T CB 0.374 69.141 68.868 -0.169 0.000 1.209 72 T HN -0.295 7.790 8.240 -0.103 0.094 0.518 73 Y N 1.339 121.610 120.300 -0.049 0.000 2.458 73 Y HA 0.020 4.592 4.550 0.038 0.000 0.256 73 Y C -1.478 174.448 175.900 0.043 0.000 1.159 73 Y CA 0.347 58.449 58.100 0.003 0.000 1.261 73 Y CB 0.778 39.207 38.460 -0.052 0.000 1.119 73 Y HN -0.401 7.943 8.280 0.107 0.000 0.524 74 V N -6.731 113.284 119.914 0.168 0.000 3.229 74 V HA 0.513 4.815 4.120 0.127 -0.106 0.310 74 V C -0.903 175.292 176.094 0.167 0.000 1.206 74 V CA -4.373 58.026 62.300 0.164 0.000 1.051 74 V CB 3.004 34.952 31.823 0.209 0.000 1.183 74 V HN -0.834 7.369 8.190 0.136 0.069 0.466 75 E N -0.314 120.003 120.200 0.195 0.000 2.361 75 E HA 0.219 4.675 4.350 0.177 0.000 0.270 75 E C -1.371 175.321 176.600 0.155 0.000 0.911 75 E CA -1.487 55.011 56.400 0.162 0.000 0.818 75 E CB 2.953 32.700 29.700 0.077 0.000 1.332 75 E HN -0.147 8.333 8.360 0.201 0.000 0.402 76 Y N 8.335 128.667 120.300 0.055 0.000 2.944 76 Y HA -0.342 3.753 4.550 -0.758 0.000 0.340 76 Y C -0.456 175.316 175.900 -0.212 0.000 1.275 76 Y CA 1.878 59.810 58.100 -0.281 0.000 1.590 76 Y CB 0.033 38.374 38.460 -0.198 0.000 1.218 76 Y HN 0.521 9.030 8.280 0.383 0.000 0.576 77 I N 2.519 122.594 120.570 -0.825 0.000 3.746 77 I HA 0.397 4.389 4.170 -0.296 0.000 0.262 77 I C -0.779 174.970 176.117 -0.612 0.000 1.153 77 I CA 0.077 61.077 61.300 -0.501 0.000 1.395 77 I CB 1.801 39.624 38.000 -0.295 0.000 1.589 77 I HN -0.199 7.301 8.210 -1.183 0.000 0.441 78 G N -1.395 106.985 108.800 -0.700 0.000 2.533 78 G HA2 0.408 4.193 3.960 -0.291 0.000 0.304 78 G HA3 0.408 4.208 3.960 -0.267 0.000 0.304 78 G C -2.606 172.076 174.900 -0.364 0.000 1.263 78 G CA -0.938 43.925 45.100 -0.395 0.000 0.964 78 G HN -0.656 7.137 8.290 -0.829 0.000 0.479 79 R N -1.439 118.986 120.500 -0.125 0.000 2.680 79 R HA 0.265 4.695 4.340 0.150 0.000 0.269 79 R C -0.542 175.815 176.300 0.095 0.000 1.026 79 R CA -1.948 54.189 56.100 0.062 0.000 0.889 79 R CB 2.034 32.408 30.300 0.122 0.000 1.241 79 R HN -0.079 8.132 8.270 -0.099 0.000 0.463 80 K N 1.700 122.217 120.400 0.194 0.000 2.159 80 K HA -0.092 4.282 4.320 0.090 0.000 0.242 80 K C 0.950 177.618 176.600 0.113 0.000 1.043 80 K CA -0.124 56.251 56.287 0.146 0.000 0.856 80 K CB 0.392 33.010 32.500 0.196 0.000 1.072 80 K HN 0.285 8.741 8.250 0.343 0.000 0.514 81 K N -0.721 119.730 120.400 0.086 0.000 2.665 81 K HA -0.009 4.340 4.320 0.049 0.000 0.214 81 K C 0.027 176.664 176.600 0.062 0.000 1.032 81 K CA 1.192 57.514 56.287 0.059 0.000 1.198 81 K CB -1.412 31.114 32.500 0.044 0.000 0.941 81 K HN 0.424 8.724 8.250 0.083 0.000 0.491 82 I N -1.388 119.231 120.570 0.082 0.000 3.728 82 I HA -0.051 4.157 4.170 0.063 0.000 0.307 82 I C -0.348 175.782 176.117 0.021 0.000 1.276 82 I CA 0.464 61.805 61.300 0.068 0.000 1.285 82 I CB 0.790 38.864 38.000 0.123 0.000 1.038 82 I HN -0.851 7.292 8.210 0.109 0.132 0.445 83 S N 1.228 116.937 115.700 0.014 0.000 2.204 83 S HA 0.460 4.922 4.470 -0.014 0.000 0.147 83 S C -2.133 172.471 174.600 0.006 0.000 1.711 83 S CA -3.559 54.637 58.200 -0.007 0.000 1.274 83 S CB 0.136 63.315 63.200 -0.035 0.000 1.257 83 S HN -0.374 7.887 8.310 0.033 0.069 0.404 84 P HA 0.000 4.427 4.420 0.012 0.000 0.216 84 P CA 0.000 63.105 63.100 0.009 0.000 0.800 84 P CB 0.000 31.706 31.700 0.010 0.000 0.726