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 1pks_1_A DATA FIRST_RESID 4 DATA SEQUENCE EGYQYRALYD YKKEREEDID LHLGDILTVN KGSLVALGFS DGQEARPEEI DATA SEQUENCE GWLNGYNETT GERGDFPGTY VEYIGR 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 4 E HA 0.000 4.305 4.350 -0.075 0.000 0.000 4 E C 0.000 176.535 176.600 -0.109 0.000 0.000 4 E CA 0.000 56.360 56.400 -0.067 0.000 0.000 4 E CB 0.000 29.670 29.700 -0.050 0.000 0.000 5 G N 0.428 109.111 108.800 -0.195 0.000 2.347 5 G HA2 -0.072 3.649 3.960 -0.499 0.000 0.321 5 G HA3 -0.072 3.795 3.960 -0.156 0.000 0.321 5 G C -2.580 172.142 174.900 -0.297 0.000 1.412 5 G CA 0.016 44.932 45.100 -0.307 0.000 0.990 5 G HN -0.121 8.053 8.290 -0.193 0.000 0.637 6 Y N -1.279 119.048 120.300 0.045 0.000 2.425 6 Y HA 0.029 4.732 4.550 0.256 0.000 0.347 6 Y C -0.515 175.467 175.900 0.137 0.000 0.976 6 Y CA -1.109 56.959 58.100 -0.054 0.000 1.190 6 Y CB -0.251 37.772 38.460 -0.730 0.000 1.136 6 Y HN -0.228 7.901 8.280 -0.252 0.000 0.517 7 Q N 3.547 123.658 119.800 0.518 0.000 2.278 7 Q HA 0.779 5.230 4.340 -0.167 -0.211 0.257 7 Q C -0.439 175.877 176.000 0.528 0.000 0.928 7 Q CA -0.951 54.980 55.803 0.214 0.000 0.932 7 Q CB 2.520 31.355 28.738 0.162 0.000 1.221 7 Q HN -0.121 8.587 8.270 0.730 0.000 0.434 8 Y N 1.507 121.975 120.300 0.279 0.000 2.675 8 Y HA 0.380 5.273 4.550 0.318 -0.153 0.328 8 Y C -0.860 175.093 175.900 0.089 0.000 1.092 8 Y CA -3.573 54.668 58.100 0.235 0.000 1.190 8 Y CB 2.136 40.703 38.460 0.177 0.000 1.350 8 Y HN 0.508 8.420 8.280 -0.613 0.000 0.525 9 R N -0.736 119.901 120.500 0.228 0.000 2.637 9 R HA 0.536 5.055 4.340 0.051 -0.149 0.291 9 R C -0.904 175.427 176.300 0.053 0.000 0.963 9 R CA -2.405 53.748 56.100 0.089 0.000 0.901 9 R CB 4.022 34.363 30.300 0.068 0.000 1.160 9 R HN -0.262 8.061 8.270 0.277 0.113 0.457 10 A N 4.575 127.391 122.820 -0.007 0.000 2.444 10 A HA 0.138 4.565 4.320 -0.046 -0.135 0.287 10 A C -0.194 177.399 177.584 0.015 0.000 1.195 10 A CA 0.090 52.111 52.037 -0.026 0.000 0.858 10 A CB -0.134 18.828 19.000 -0.063 0.000 1.117 10 A HN 0.388 8.529 8.150 -0.016 0.000 0.521 11 L N 5.547 126.829 121.223 0.099 0.000 2.270 11 L HA -0.057 4.251 4.340 -0.052 0.000 0.210 11 L C 0.018 176.788 176.870 -0.166 0.000 1.104 11 L CA 1.364 56.242 54.840 0.065 0.000 0.804 11 L CB 0.681 42.935 42.059 0.324 0.000 0.937 11 L HN 0.161 8.372 8.230 0.148 0.108 0.450 12 Y N -3.479 116.766 120.300 -0.091 0.000 2.665 12 Y HA 0.114 4.549 4.550 -0.191 0.000 0.336 12 Y C -1.691 174.095 175.900 -0.190 0.000 1.085 12 Y CA -2.327 55.629 58.100 -0.239 0.000 1.096 12 Y CB 3.295 41.379 38.460 -0.626 0.000 1.301 12 Y HN -0.604 7.779 8.280 0.321 0.090 0.493 13 D N -0.878 119.490 120.400 -0.054 0.000 2.256 13 D HA -0.052 4.627 4.640 0.028 -0.023 0.240 13 D C -2.302 174.059 176.300 0.101 0.000 1.062 13 D CA -0.977 53.040 54.000 0.029 0.000 0.832 13 D CB 0.796 41.634 40.800 0.063 0.000 1.135 13 D HN -0.051 8.260 8.370 -0.099 0.000 0.484 14 Y N 2.709 123.021 120.300 0.021 0.000 2.509 14 Y HA 0.140 4.780 4.550 0.149 0.000 0.341 14 Y C -1.478 174.486 175.900 0.106 0.000 1.038 14 Y CA -1.269 56.907 58.100 0.127 0.000 1.089 14 Y CB 3.898 42.494 38.460 0.227 0.000 1.241 14 Y HN 0.010 8.231 8.280 0.129 0.137 0.468 15 K N 4.550 124.531 120.400 -0.698 0.000 2.213 15 K HA 0.146 4.368 4.320 -0.163 0.000 0.270 15 K C -1.191 175.075 176.600 -0.557 0.000 1.002 15 K CA -1.626 54.403 56.287 -0.430 0.000 0.868 15 K CB 1.539 33.882 32.500 -0.263 0.000 1.093 15 K HN 0.272 7.852 8.250 -1.116 0.000 0.454 16 K N 8.005 128.301 120.400 -0.174 0.000 2.036 16 K HA -0.314 4.287 4.320 0.089 -0.227 0.246 16 K C -0.417 176.163 176.600 -0.033 0.000 1.148 16 K CA 1.673 57.948 56.287 -0.019 0.000 1.200 16 K CB -0.875 31.656 32.500 0.052 0.000 0.964 16 K HN 0.502 8.860 8.250 -0.070 -0.150 0.364 17 E N 5.077 125.262 120.200 -0.026 0.000 2.033 17 E HA 0.005 4.352 4.350 -0.005 0.000 0.194 17 E C 0.634 177.283 176.600 0.082 0.000 0.960 17 E CA 0.999 57.417 56.400 0.029 0.000 0.842 17 E CB 0.685 30.428 29.700 0.071 0.000 0.816 17 E HN 0.013 8.577 8.360 -0.018 -0.215 0.468 18 R N -0.459 120.121 120.500 0.134 0.000 2.679 18 R HA -0.063 4.304 4.340 0.046 0.000 0.268 18 R C 1.548 177.889 176.300 0.068 0.000 1.044 18 R CA 0.414 56.558 56.100 0.073 0.000 1.105 18 R CB 0.544 30.863 30.300 0.031 0.000 0.989 18 R HN -0.414 8.164 8.270 0.221 -0.176 0.447 19 E N 1.686 121.908 120.200 0.036 0.000 2.463 19 E HA -0.273 4.105 4.350 0.045 0.000 0.201 19 E C 0.167 176.790 176.600 0.039 0.000 1.045 19 E CA 2.297 58.718 56.400 0.036 0.000 0.872 19 E CB 0.025 29.736 29.700 0.018 0.000 0.797 19 E HN 0.632 9.004 8.360 0.020 0.000 0.538 20 E N -2.967 117.249 120.200 0.028 0.000 2.216 20 E HA -0.077 4.286 4.350 0.022 0.000 0.192 20 E C -0.371 176.283 176.600 0.090 0.000 0.973 20 E CA 0.585 56.996 56.400 0.019 0.000 0.851 20 E CB 0.575 30.240 29.700 -0.058 0.000 0.804 20 E HN -0.115 8.178 8.360 0.015 0.075 0.477 21 D N -2.655 117.847 120.400 0.170 0.000 2.383 21 D HA 0.379 5.391 4.640 0.407 -0.128 0.248 21 D C 0.320 176.806 176.300 0.311 0.000 1.170 21 D CA -0.567 53.661 54.000 0.379 0.000 0.977 21 D CB 1.087 42.297 40.800 0.684 0.000 1.120 21 D HN -0.682 7.671 8.370 0.137 0.099 0.481 22 I N -7.832 112.959 120.570 0.367 0.000 3.522 22 I HA 0.346 4.619 4.170 0.173 0.000 0.292 22 I C -1.312 174.938 176.117 0.222 0.000 1.147 22 I CA -2.420 59.022 61.300 0.236 0.000 1.032 22 I CB 2.665 40.781 38.000 0.193 0.000 1.337 22 I HN -0.388 8.114 8.210 0.486 0.000 0.496 23 D N 1.337 121.802 120.400 0.108 0.000 2.274 23 D HA 0.168 4.955 4.640 0.045 -0.121 0.239 23 D C -0.840 175.259 176.300 -0.336 0.000 1.104 23 D CA 0.406 54.419 54.000 0.021 0.000 0.840 23 D CB 0.426 41.340 40.800 0.189 0.000 1.100 23 D HN 0.063 8.487 8.370 0.091 0.000 0.477 24 L N 1.553 122.540 121.223 -0.392 0.000 2.334 24 L HA 0.420 4.410 4.340 -0.584 0.000 0.273 24 L C -0.929 175.462 176.870 -0.799 0.000 1.013 24 L CA -1.103 53.412 54.840 -0.541 0.000 0.816 24 L CB 3.040 45.040 42.059 -0.098 0.000 1.278 24 L HN -0.047 8.014 8.230 -0.098 0.110 0.431 25 H N -1.182 117.893 119.070 0.009 0.000 3.026 25 H HA 0.034 4.584 4.556 -0.009 0.000 0.352 25 H C -1.498 173.810 175.328 -0.033 0.000 1.090 25 H CA -2.003 54.037 56.048 -0.012 0.000 1.268 25 H CB 3.160 32.911 29.762 -0.017 0.000 1.816 25 H HN 0.084 8.161 8.280 -0.339 0.000 0.518 26 L N 3.120 124.365 121.223 0.037 0.000 2.640 26 L HA -0.456 4.048 4.340 -0.045 -0.191 0.280 26 L C 1.296 178.166 176.870 0.000 0.000 1.229 26 L CA 1.647 56.471 54.840 -0.028 0.000 0.919 26 L CB -0.425 41.581 42.059 -0.089 0.000 1.168 26 L HN 0.270 8.518 8.230 0.031 0.000 0.496 27 G N 3.808 112.604 108.800 -0.007 0.000 2.159 27 G HA2 -0.463 3.495 3.960 -0.003 0.000 0.227 27 G HA3 -0.463 3.499 3.960 0.004 0.000 0.227 27 G C -0.896 174.015 174.900 0.018 0.000 0.986 27 G CA -0.435 44.667 45.100 0.003 0.000 0.651 27 G HN 0.205 8.484 8.290 -0.017 0.000 0.523 28 D N 0.695 121.104 120.400 0.015 0.000 2.340 28 D HA 0.377 5.037 4.640 0.033 0.000 0.251 28 D C -1.150 175.142 176.300 -0.015 0.000 1.080 28 D CA -1.087 52.918 54.000 0.009 0.000 0.971 28 D CB 2.517 43.305 40.800 -0.020 0.000 1.137 28 D HN -0.453 7.867 8.370 0.004 0.052 0.475 29 I N 0.120 120.682 120.570 -0.013 0.000 2.389 29 I HA 0.312 4.603 4.170 -0.009 -0.127 0.288 29 I C -1.248 174.841 176.117 -0.047 0.000 0.999 29 I CA -2.728 58.565 61.300 -0.011 0.000 1.129 29 I CB 0.627 38.643 38.000 0.026 0.000 1.288 29 I HN -0.157 8.051 8.210 -0.004 0.000 0.444 30 L N 8.566 129.718 121.223 -0.118 0.000 2.276 30 L HA 0.320 4.764 4.340 -0.067 -0.144 0.286 30 L C -0.742 175.998 176.870 -0.216 0.000 1.024 30 L CA -0.957 53.776 54.840 -0.180 0.000 0.826 30 L CB 0.771 42.600 42.059 -0.383 0.000 1.211 30 L HN 0.541 8.705 8.230 -0.110 0.000 0.422 31 T N 6.219 120.758 114.554 -0.024 0.000 2.997 31 T HA 0.128 4.438 4.350 -0.067 0.000 0.311 31 T C -0.896 173.797 174.700 -0.012 0.000 1.079 31 T CA -0.876 61.216 62.100 -0.013 0.000 0.982 31 T CB -0.476 68.442 68.868 0.083 0.000 1.032 31 T HN 0.124 8.358 8.240 0.093 0.061 0.581 32 V N 9.323 129.164 119.914 -0.122 0.000 2.333 32 V HA 0.056 4.346 4.120 0.075 -0.125 0.274 32 V C -0.920 175.220 176.094 0.078 0.000 1.028 32 V CA -1.202 61.117 62.300 0.032 0.000 0.851 32 V CB 0.300 32.208 31.823 0.142 0.000 1.000 32 V HN -0.356 7.649 8.190 -0.308 0.000 0.456 33 N N 6.244 124.978 118.700 0.057 0.000 2.178 33 N HA -0.232 4.483 4.740 -0.042 0.000 0.217 33 N C 1.333 176.865 175.510 0.037 0.000 1.342 33 N CA 0.842 53.898 53.050 0.011 0.000 0.884 33 N CB 0.811 39.308 38.487 0.016 0.000 1.105 33 N HN 0.259 8.676 8.380 0.062 0.000 0.444 34 K N 0.545 120.915 120.400 -0.049 0.000 2.202 34 K HA 0.009 4.462 4.320 0.222 0.000 0.201 34 K C 1.496 178.190 176.600 0.156 0.000 1.051 34 K CA 3.059 59.364 56.287 0.029 0.000 0.977 34 K CB 0.027 32.422 32.500 -0.176 0.000 0.792 34 K HN 0.471 8.672 8.250 -0.081 0.000 0.469 35 G N 0.619 109.467 108.800 0.079 0.000 2.404 35 G HA2 -0.203 3.811 3.960 0.089 0.000 0.213 35 G HA3 -0.203 3.785 3.960 0.046 0.000 0.213 35 G C 0.909 175.858 174.900 0.080 0.000 1.189 35 G CA 1.230 46.376 45.100 0.075 0.000 0.796 35 G HN -0.039 8.272 8.290 0.035 0.000 0.532 36 S N 0.135 115.877 115.700 0.070 0.000 2.441 36 S HA -0.214 4.279 4.470 0.038 0.000 0.242 36 S C 0.869 175.528 174.600 0.099 0.000 1.018 36 S CA 2.497 60.735 58.200 0.064 0.000 0.988 36 S CB -0.309 62.928 63.200 0.061 0.000 0.778 36 S HN -0.009 8.336 8.310 0.058 0.000 0.498 37 L N -2.579 118.747 121.223 0.173 0.000 2.168 37 L HA 0.004 4.506 4.340 0.270 0.000 0.203 37 L C 1.126 178.168 176.870 0.287 0.000 1.078 37 L CA 2.489 57.499 54.840 0.284 0.000 0.780 37 L CB 0.569 42.845 42.059 0.362 0.000 0.939 37 L HN -0.427 7.753 8.230 0.179 0.157 0.451 38 V N -0.662 119.387 119.914 0.225 0.000 3.573 38 V HA -0.302 3.930 4.120 0.188 0.000 0.270 38 V C 0.578 176.661 176.094 -0.018 0.000 1.221 38 V CA 1.291 63.673 62.300 0.138 0.000 1.163 38 V CB -0.926 30.991 31.823 0.157 0.000 0.847 38 V HN -0.426 7.817 8.190 0.218 0.078 0.468 39 A N -0.338 122.466 122.820 -0.027 0.000 2.225 39 A HA -0.173 4.124 4.320 -0.039 0.000 0.215 39 A C 0.731 178.232 177.584 -0.139 0.000 1.164 39 A CA 2.418 54.418 52.037 -0.060 0.000 0.710 39 A CB -0.740 18.238 19.000 -0.037 0.000 0.780 39 A HN -0.191 7.882 8.150 0.021 0.089 0.473 40 L N -3.861 117.200 121.223 -0.270 0.000 2.286 40 L HA 0.045 4.238 4.340 -0.245 0.000 0.203 40 L C 1.154 177.832 176.870 -0.320 0.000 1.068 40 L CA 0.506 55.127 54.840 -0.364 0.000 0.811 40 L CB 0.661 42.327 42.059 -0.655 0.000 0.989 40 L HN -0.610 7.351 8.230 -0.316 0.080 0.467 41 G N -3.624 104.977 108.800 -0.333 0.000 2.240 41 G HA2 -0.245 3.664 3.960 -0.084 0.000 0.181 41 G HA3 -0.245 3.631 3.960 -0.139 0.000 0.181 41 G C 0.007 174.859 174.900 -0.079 0.000 1.028 41 G CA -0.650 44.355 45.100 -0.158 0.000 0.760 41 G HN -0.248 7.799 8.290 -0.406 0.000 0.508 42 F N -0.244 119.699 119.950 -0.012 0.000 2.686 42 F HA -0.159 4.351 4.527 -0.029 0.000 0.296 42 F C 0.642 176.430 175.800 -0.020 0.000 1.239 42 F CA 0.042 58.027 58.000 -0.025 0.000 1.332 42 F CB 0.021 38.997 39.000 -0.041 0.000 1.168 42 F HN -0.252 7.799 8.300 -0.414 0.000 0.576 43 S N -1.444 114.379 115.700 0.206 0.000 2.681 43 S HA 0.064 4.586 4.470 0.086 0.000 0.299 43 S C -1.396 173.240 174.600 0.060 0.000 1.113 43 S CA -0.505 57.750 58.200 0.092 0.000 1.013 43 S CB 1.545 64.776 63.200 0.052 0.000 1.076 43 S HN -0.183 8.251 8.310 0.207 0.000 0.534 44 D N 0.650 121.079 120.400 0.048 0.000 2.429 44 D HA -0.180 4.600 4.640 0.064 -0.102 0.253 44 D C 0.199 176.506 176.300 0.011 0.000 1.294 44 D CA 0.860 54.887 54.000 0.045 0.000 1.063 44 D CB -0.992 39.839 40.800 0.051 0.000 1.096 44 D HN 0.073 8.471 8.370 0.047 0.000 0.516 45 G N 5.109 113.885 108.800 -0.039 0.000 2.977 45 G HA2 -0.235 3.687 3.960 -0.064 0.000 0.211 45 G HA3 -0.235 3.699 3.960 -0.043 0.000 0.211 45 G C 0.641 175.441 174.900 -0.167 0.000 0.994 45 G CA 0.347 45.401 45.100 -0.076 0.000 0.795 45 G HN 0.130 8.523 8.290 -0.058 -0.138 0.518 46 Q N 2.082 121.766 119.800 -0.194 0.000 2.123 46 Q HA -0.289 3.893 4.340 -0.264 0.000 0.199 46 Q C 1.221 176.901 176.000 -0.534 0.000 0.966 46 Q CA 3.176 58.786 55.803 -0.321 0.000 0.845 46 Q CB 0.170 28.724 28.738 -0.308 0.000 0.907 46 Q HN -0.284 7.805 8.270 -0.122 0.109 0.439 47 E N -2.590 117.258 120.200 -0.586 0.000 2.253 47 E HA -0.298 3.611 4.350 -0.736 0.000 0.202 47 E C 0.591 176.668 176.600 -0.872 0.000 1.014 47 E CA 2.219 58.123 56.400 -0.827 0.000 0.823 47 E CB -0.861 28.062 29.700 -1.295 0.000 0.736 47 E HN -0.088 8.020 8.360 -0.420 0.000 0.478 48 A N -0.804 121.659 122.820 -0.595 0.000 2.988 48 A HA 0.104 4.265 4.320 -0.265 0.000 0.288 48 A C -0.914 176.547 177.584 -0.206 0.000 1.385 48 A CA -0.168 51.730 52.037 -0.231 0.000 1.001 48 A CB 0.520 19.582 19.000 0.104 0.000 1.071 48 A HN -0.628 7.181 8.150 -0.495 0.044 0.608 49 R N -1.778 118.513 120.500 -0.349 0.000 2.797 49 R HA 0.343 4.566 4.340 -0.194 0.000 0.230 49 R C -2.165 173.938 176.300 -0.328 0.000 1.591 49 R CA -1.958 53.978 56.100 -0.272 0.000 1.501 49 R CB 0.913 31.073 30.300 -0.233 0.000 1.524 49 R HN -0.408 7.473 8.270 -0.495 0.093 0.711 50 P HA -0.291 3.927 4.420 -0.337 0.000 0.215 50 P C 0.544 177.708 177.300 -0.227 0.000 1.153 50 P CA 2.159 65.070 63.100 -0.315 0.000 0.853 50 P CB 0.152 31.660 31.700 -0.319 0.000 0.788 51 E N -4.715 115.372 120.200 -0.189 0.000 2.153 51 E HA -0.280 4.028 4.350 -0.188 -0.071 0.194 51 E C 0.311 176.822 176.600 -0.148 0.000 0.988 51 E CA 2.383 58.686 56.400 -0.162 0.000 0.811 51 E CB -1.348 28.281 29.700 -0.118 0.000 0.746 51 E HN 0.551 8.795 8.360 -0.178 0.009 0.466 52 E N -1.992 118.116 120.200 -0.153 0.000 2.465 52 E HA -0.022 4.272 4.350 -0.094 0.000 0.195 52 E C -0.534 175.978 176.600 -0.146 0.000 1.028 52 E CA -0.241 56.084 56.400 -0.125 0.000 0.899 52 E CB 0.408 30.040 29.700 -0.114 0.000 1.032 52 E HN -0.443 7.693 8.360 -0.176 0.118 0.468 53 I N -1.406 119.048 120.570 -0.194 0.000 2.810 53 I HA -0.134 3.873 4.170 -0.271 0.000 0.262 53 I C 0.911 177.046 176.117 0.030 0.000 1.131 53 I CA 1.720 62.886 61.300 -0.224 0.000 1.453 53 I CB 1.640 39.373 38.000 -0.444 0.000 1.161 53 I HN -0.403 7.466 8.210 -0.202 0.219 0.444 54 G N -0.831 107.958 108.800 -0.018 0.000 3.700 54 G HA2 -0.247 3.729 3.960 0.026 0.000 0.211 54 G HA3 -0.247 3.842 3.960 0.214 0.000 0.211 54 G C -2.021 172.896 174.900 0.029 0.000 1.777 54 G CA 0.094 45.248 45.100 0.090 0.000 1.460 54 G HN -0.376 7.846 8.290 -0.114 0.000 0.615 55 W N 1.156 122.440 121.300 -0.027 0.000 3.138 55 W HA 0.701 5.493 4.660 -0.102 -0.194 0.331 55 W C -1.032 175.418 176.519 -0.116 0.000 1.166 55 W CA -0.637 56.650 57.345 -0.096 0.000 1.212 55 W CB 3.513 32.900 29.460 -0.122 0.000 1.399 55 W HN -0.514 7.867 8.180 0.335 0.000 0.514 56 L N 0.281 121.379 121.223 -0.207 0.000 2.401 56 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 56 L C -1.450 174.924 176.870 -0.827 0.000 0.991 56 L CA -1.120 53.555 54.840 -0.275 0.000 0.818 56 L CB 3.467 45.601 42.059 0.126 0.000 1.321 56 L HN 0.524 8.464 8.230 -0.482 0.000 0.413 57 N N 2.446 120.965 118.700 -0.303 0.000 2.469 57 N HA 0.270 4.950 4.740 -0.350 -0.149 0.239 57 N C -0.705 174.786 175.510 -0.031 0.000 1.053 57 N CA -0.309 52.610 53.050 -0.219 0.000 0.937 57 N CB 1.112 39.572 38.487 -0.044 0.000 1.163 57 N HN 0.412 8.746 8.380 -0.076 0.000 0.509 58 G N 3.921 112.796 108.800 0.125 0.000 2.788 58 G HA2 0.283 4.472 3.960 0.165 0.000 0.293 58 G HA3 0.283 4.476 3.960 0.388 0.000 0.293 58 G C -3.660 171.410 174.900 0.285 0.000 1.305 58 G CA -1.363 43.907 45.100 0.284 0.000 1.005 58 G HN -0.166 8.168 8.290 0.073 0.000 0.496 59 Y N -0.233 120.122 120.300 0.092 0.000 2.402 59 Y HA 0.382 5.119 4.550 0.094 -0.131 0.332 59 Y C -1.193 174.738 175.900 0.052 0.000 0.960 59 Y CA -1.470 56.673 58.100 0.071 0.000 1.228 59 Y CB 1.637 40.119 38.460 0.037 0.000 1.120 59 Y HN 0.107 8.505 8.280 0.228 0.019 0.491 60 N N 9.200 127.720 118.700 -0.300 0.000 2.549 60 N HA 0.113 5.147 4.740 -0.088 -0.346 0.267 60 N C 0.571 175.940 175.510 -0.235 0.000 1.182 60 N CA -0.037 52.898 53.050 -0.191 0.000 1.019 60 N CB -0.566 37.834 38.487 -0.144 0.000 1.380 60 N HN 0.203 8.377 8.380 -0.343 0.000 0.505 61 E N 5.465 125.663 120.200 -0.003 0.000 2.118 61 E HA -0.321 4.181 4.350 0.254 0.000 0.195 61 E C 1.738 178.369 176.600 0.052 0.000 0.992 61 E CA 3.176 59.656 56.400 0.133 0.000 0.804 61 E CB -0.146 29.671 29.700 0.196 0.000 0.741 61 E HN -0.005 8.406 8.360 0.085 0.000 0.458 62 T N 0.172 114.745 114.554 0.031 0.000 2.737 62 T HA -0.231 4.144 4.350 0.042 0.000 0.269 62 T C 1.155 175.877 174.700 0.036 0.000 1.040 62 T CA 3.381 65.506 62.100 0.041 0.000 1.142 62 T CB -0.053 68.852 68.868 0.062 0.000 0.861 62 T HN -0.216 8.131 8.240 0.024 -0.093 0.456 63 T N -3.171 111.392 114.554 0.016 0.000 3.054 63 T HA 0.179 4.547 4.350 0.029 0.000 0.255 63 T C 0.668 175.341 174.700 -0.045 0.000 1.035 63 T CA -1.262 60.848 62.100 0.016 0.000 0.941 63 T CB 0.697 69.612 68.868 0.079 0.000 1.026 63 T HN -0.599 7.515 8.240 -0.018 0.115 0.533 64 G N 2.431 111.177 108.800 -0.090 0.000 2.356 64 G HA2 -0.389 3.550 3.960 -0.036 0.000 0.296 64 G HA3 -0.389 3.605 3.960 0.056 0.000 0.296 64 G C -0.415 174.336 174.900 -0.248 0.000 1.022 64 G CA 1.029 46.078 45.100 -0.085 0.000 0.961 64 G HN -0.229 7.793 8.290 -0.068 0.227 0.510 65 E N -0.349 119.558 120.200 -0.488 0.000 2.320 65 E HA 0.343 4.602 4.350 -0.152 0.000 0.264 65 E C -2.117 174.206 176.600 -0.463 0.000 0.923 65 E CA -1.066 55.149 56.400 -0.307 0.000 0.796 65 E CB 4.360 33.995 29.700 -0.109 0.000 1.262 65 E HN -0.518 7.506 8.360 -0.552 0.005 0.428 66 R N 0.897 121.329 120.500 -0.113 0.000 2.628 66 R HA 0.600 5.105 4.340 0.008 -0.161 0.288 66 R C -1.244 175.111 176.300 0.092 0.000 0.980 66 R CA -1.244 54.885 56.100 0.048 0.000 0.891 66 R CB 2.862 33.322 30.300 0.266 0.000 1.188 66 R HN 0.141 8.398 8.270 -0.021 0.000 0.450 67 G N 5.076 113.947 108.800 0.118 0.000 2.317 67 G HA2 0.092 4.098 3.960 0.078 0.000 0.293 67 G HA3 0.092 4.128 3.960 0.127 0.000 0.293 67 G C -2.827 172.113 174.900 0.067 0.000 1.287 67 G CA -0.032 45.131 45.100 0.105 0.000 0.850 67 G HN 0.164 8.539 8.290 0.142 0.000 0.515 68 D N -0.279 120.162 120.400 0.068 0.000 2.340 68 D HA 0.879 5.401 4.640 -0.384 -0.112 0.251 68 D C -0.815 175.600 176.300 0.193 0.000 1.080 68 D CA -0.008 53.973 54.000 -0.032 0.000 0.971 68 D CB 3.219 44.091 40.800 0.120 0.000 1.137 68 D HN -0.269 8.166 8.370 0.109 0.000 0.475 69 F N -6.711 113.436 119.950 0.328 0.000 2.741 69 F HA 0.455 4.851 4.527 -0.217 0.000 0.311 69 F C -3.261 171.809 175.800 -1.216 0.000 1.149 69 F CA -2.993 54.828 58.000 -0.299 0.000 0.930 69 F CB 0.076 39.012 39.000 -0.107 0.000 1.312 69 F HN -0.237 7.700 8.300 -0.605 0.000 0.450 70 P HA 0.117 3.287 4.420 -2.297 -0.128 0.264 70 P C 0.779 177.676 177.300 -0.671 0.000 1.229 70 P CA -0.320 61.818 63.100 -1.603 0.000 0.780 70 P CB -0.882 29.790 31.700 -1.713 0.000 0.808 71 G N 4.151 112.664 108.800 -0.479 0.000 2.442 71 G HA2 -0.375 3.650 3.960 0.108 0.000 0.219 71 G HA3 -0.375 3.588 3.960 -0.173 -0.106 0.219 71 G C 0.621 175.382 174.900 -0.232 0.000 1.141 71 G CA 2.353 47.356 45.100 -0.162 0.000 0.763 71 G HN 0.389 8.175 8.290 -0.668 0.103 0.554 72 T N 0.969 115.299 114.554 -0.374 0.000 2.822 72 T HA -0.282 3.951 4.350 -0.195 0.000 0.270 72 T C 0.532 175.168 174.700 -0.106 0.000 1.064 72 T CA 2.370 64.299 62.100 -0.286 0.000 1.131 72 T CB -1.044 67.596 68.868 -0.380 0.000 0.858 72 T HN 0.020 7.951 8.240 -0.497 0.010 0.483 73 Y N 0.612 120.758 120.300 -0.257 0.000 2.547 73 Y HA 0.157 4.665 4.550 -0.069 0.000 0.325 73 Y C -0.677 175.215 175.900 -0.013 0.000 1.165 73 Y CA -2.509 55.530 58.100 -0.103 0.000 1.300 73 Y CB -1.342 37.054 38.460 -0.106 0.000 1.126 73 Y HN -0.399 7.473 8.280 -0.433 0.149 0.513 74 V N -5.831 114.150 119.914 0.111 0.000 3.165 74 V HA 0.980 5.418 4.120 0.088 -0.266 0.309 74 V C -1.717 174.431 176.094 0.090 0.000 1.267 74 V CA -3.893 58.456 62.300 0.082 0.000 1.067 74 V CB 4.053 35.923 31.823 0.078 0.000 1.082 74 V HN -0.401 7.714 8.190 0.057 0.110 0.451 75 E N -2.583 117.692 120.200 0.125 0.000 2.646 75 E HA 0.110 4.484 4.350 0.040 0.000 0.336 75 E C -1.276 175.434 176.600 0.183 0.000 1.027 75 E CA -1.848 54.610 56.400 0.097 0.000 0.765 75 E CB 1.035 30.785 29.700 0.085 0.000 1.545 75 E HN -0.238 8.317 8.360 0.202 -0.073 0.382 76 Y N 6.087 126.359 120.300 -0.047 0.000 2.969 76 Y HA -0.293 4.456 4.550 0.332 0.000 0.339 76 Y C -1.134 174.822 175.900 0.094 0.000 1.272 76 Y CA 0.363 58.502 58.100 0.065 0.000 1.577 76 Y CB -0.010 38.384 38.460 -0.110 0.000 1.234 76 Y HN 0.279 8.568 8.280 0.016 0.000 0.590 77 I N 5.572 126.083 120.570 -0.098 0.000 4.327 77 I HA 0.173 4.218 4.170 -0.208 0.000 0.331 77 I C -0.557 175.315 176.117 -0.409 0.000 1.348 77 I CA 0.185 61.353 61.300 -0.219 0.000 1.152 77 I CB 1.417 39.399 38.000 -0.030 0.000 1.151 77 I HN 0.052 8.402 8.210 0.234 0.000 0.410 78 G N 0.020 108.358 108.800 -0.769 0.000 2.315 78 G HA2 -0.193 3.422 3.960 -0.575 0.000 0.296 78 G HA3 -0.193 3.638 3.960 -0.214 0.000 0.296 78 G C -2.556 172.403 174.900 0.098 0.000 1.289 78 G CA -0.432 44.424 45.100 -0.406 0.000 0.996 78 G HN -0.874 6.718 8.290 -1.164 0.000 0.487 79 R N 0.000 120.577 120.500 0.129 0.000 2.786 79 R HA 0.000 4.481 4.340 0.235 0.000 0.208 79 R CA 0.000 56.192 56.100 0.154 0.000 0.921 79 R CB 0.000 30.356 30.300 0.093 0.000 0.687 79 R HN 0.000 8.307 8.270 0.062 0.000 0.535