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 1f3c_2_A DATA FIRST_RESID 1 DATA SEQUENCE MCDRKAVIKN ADMSEEMQQD SVECATQALE KYNIEKDIAA HIKKEFDKKY DATA SEQUENCE NPTWHCIVGR NFGSYVTHET KHFIYFYLGQ VAILLFKSG 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 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 C N -0.566 118.743 119.300 0.014 0.000 2.813 2 C HA 0.309 4.774 4.460 0.008 0.000 0.488 2 C C -0.965 174.033 174.990 0.014 0.000 1.357 2 C CA 0.515 59.539 59.018 0.011 0.000 2.587 2 C CB 2.478 30.224 27.740 0.009 0.000 3.060 2 C HN 0.059 8.299 8.230 0.017 0.000 0.534 3 D N -1.103 119.307 120.400 0.016 0.000 2.706 3 D HA 0.041 4.694 4.640 0.022 0.000 0.229 3 D C -1.373 174.934 176.300 0.012 0.000 1.145 3 D CA -0.038 53.971 54.000 0.016 0.000 0.746 3 D CB -0.073 40.734 40.800 0.011 0.000 2.093 3 D HN -0.567 7.813 8.370 0.017 0.000 0.473 4 R N -2.642 117.861 120.500 0.006 0.000 3.847 4 R HA -0.544 3.770 4.340 -0.043 0.000 0.304 4 R C -0.611 175.693 176.300 0.007 0.000 1.203 4 R CA 1.305 57.396 56.100 -0.015 0.000 0.835 4 R CB -0.410 29.876 30.300 -0.023 0.000 1.253 4 R HN 0.484 8.761 8.270 0.012 0.000 0.516 5 K N -0.878 119.539 120.400 0.028 0.000 2.449 5 K HA -0.075 4.265 4.320 0.034 0.000 0.237 5 K C -2.037 174.600 176.600 0.062 0.000 1.265 5 K CA -0.134 56.175 56.287 0.038 0.000 1.193 5 K CB -1.749 30.769 32.500 0.029 0.000 1.515 5 K HN -0.018 8.207 8.250 0.030 0.043 0.259 6 A N 1.538 124.410 122.820 0.087 0.000 2.548 6 A HA 0.272 4.673 4.320 0.121 -0.008 0.282 6 A C -1.919 175.765 177.584 0.166 0.000 1.288 6 A CA -1.000 51.137 52.037 0.168 0.000 0.748 6 A CB 2.318 21.552 19.000 0.391 0.000 1.339 6 A HN -0.256 7.870 8.150 0.058 0.058 0.475 7 V N 0.367 120.426 119.914 0.241 0.000 2.666 7 V HA 0.203 4.403 4.120 0.132 0.000 0.261 7 V C -0.748 175.457 176.094 0.184 0.000 0.892 7 V CA -0.566 61.850 62.300 0.192 0.000 0.937 7 V CB 0.527 32.483 31.823 0.222 0.000 1.063 7 V HN 0.269 8.640 8.190 0.319 0.011 0.494 8 I N 4.699 125.381 120.570 0.187 0.000 3.279 8 I HA -0.451 4.024 4.170 0.328 -0.109 0.294 8 I C -0.002 176.176 176.117 0.102 0.000 1.263 8 I CA 2.454 63.867 61.300 0.189 0.000 1.389 8 I CB 0.248 38.314 38.000 0.111 0.000 1.329 8 I HN -0.067 8.228 8.210 0.142 0.000 0.594 9 K N 0.566 121.030 120.400 0.107 0.000 2.611 9 K HA 0.170 4.531 4.320 0.067 0.000 0.209 9 K C -1.099 175.606 176.600 0.174 0.000 1.658 9 K CA 0.014 56.352 56.287 0.086 0.000 1.080 9 K CB 2.038 34.536 32.500 -0.002 0.000 1.430 9 K HN 0.552 8.902 8.250 0.166 0.000 0.596 10 N N -1.672 117.196 118.700 0.279 0.000 2.927 10 N HA 0.135 5.042 4.740 0.278 0.000 0.248 10 N C -2.584 173.221 175.510 0.491 0.000 1.443 10 N CA -0.619 52.667 53.050 0.393 0.000 0.870 10 N CB 3.508 42.310 38.487 0.525 0.000 1.444 10 N HN -0.217 8.328 8.380 0.275 0.000 0.519 11 A N 0.065 123.231 122.820 0.578 0.000 2.449 11 A HA 0.151 5.097 4.320 0.923 -0.072 0.304 11 A C -2.394 175.463 177.584 0.454 0.000 1.004 11 A CA 0.497 52.889 52.037 0.593 0.000 0.871 11 A CB 1.012 20.177 19.000 0.276 0.000 1.092 11 A HN 0.342 8.769 8.150 0.463 0.000 0.364 12 D N 2.726 123.463 120.400 0.561 0.000 2.593 12 D HA 0.197 4.928 4.640 0.152 0.000 0.241 12 D C -1.499 174.916 176.300 0.192 0.000 1.257 12 D CA 0.436 54.579 54.000 0.237 0.000 0.828 12 D CB 0.940 41.785 40.800 0.075 0.000 1.049 12 D HN 0.318 9.208 8.370 1.031 0.099 0.490 13 M N -0.951 118.788 119.600 0.231 0.000 2.706 13 M HA 0.309 4.886 4.480 0.064 -0.059 0.304 13 M C -2.118 174.248 176.300 0.110 0.000 1.217 13 M CA -1.637 53.759 55.300 0.161 0.000 0.922 13 M CB 3.582 36.346 32.600 0.274 0.000 1.637 13 M HN -0.788 7.593 8.290 0.281 0.077 0.492 14 S N 0.751 116.505 115.700 0.091 0.000 2.544 14 S HA -0.106 4.398 4.470 0.058 0.000 0.290 14 S C 1.175 175.828 174.600 0.087 0.000 1.276 14 S CA 1.112 59.361 58.200 0.082 0.000 1.075 14 S CB 1.175 64.433 63.200 0.097 0.000 0.849 14 S HN -0.002 8.362 8.310 0.090 0.000 0.494 15 E N 8.358 128.597 120.200 0.066 0.000 2.110 15 E HA -0.463 4.066 4.350 0.052 -0.148 0.225 15 E C 2.155 178.786 176.600 0.052 0.000 1.063 15 E CA 3.929 60.361 56.400 0.053 0.000 0.906 15 E CB -0.345 29.380 29.700 0.041 0.000 0.795 15 E HN 0.692 9.086 8.360 0.057 0.000 0.479 16 E N -2.027 118.208 120.200 0.058 0.000 2.171 16 E HA -0.316 4.061 4.350 0.045 0.000 0.197 16 E C 2.366 179.014 176.600 0.080 0.000 0.997 16 E CA 2.642 59.079 56.400 0.061 0.000 0.810 16 E CB -0.537 29.204 29.700 0.068 0.000 0.738 16 E HN 0.176 8.570 8.360 0.058 0.000 0.467 17 M N -1.788 117.874 119.600 0.103 0.000 2.254 17 M HA -0.175 4.365 4.480 0.100 0.000 0.265 17 M C 2.489 178.860 176.300 0.118 0.000 1.066 17 M CA 2.012 57.384 55.300 0.120 0.000 1.123 17 M CB -0.796 31.915 32.600 0.184 0.000 1.388 17 M HN -0.663 7.542 8.290 0.104 0.147 0.425 18 Q N -0.628 119.218 119.800 0.076 0.000 2.119 18 Q HA -0.208 4.138 4.340 0.011 0.000 0.201 18 Q C 3.273 179.205 176.000 -0.113 0.000 0.972 18 Q CA 2.783 58.584 55.803 -0.003 0.000 0.847 18 Q CB -0.628 28.114 28.738 0.006 0.000 0.903 18 Q HN 0.387 8.589 8.270 0.079 0.116 0.433 19 Q N -0.370 119.396 119.800 -0.058 0.000 2.172 19 Q HA -0.244 3.998 4.340 -0.163 0.000 0.200 19 Q C 2.394 178.370 176.000 -0.041 0.000 0.964 19 Q CA 3.148 58.902 55.803 -0.083 0.000 0.855 19 Q CB -0.053 28.666 28.738 -0.032 0.000 0.918 19 Q HN -0.288 7.977 8.270 -0.008 0.000 0.444 20 D N -0.668 119.758 120.400 0.043 0.000 2.183 20 D HA -0.132 4.703 4.640 0.093 -0.140 0.203 20 D C 2.113 178.559 176.300 0.243 0.000 0.969 20 D CA 3.235 57.310 54.000 0.125 0.000 0.842 20 D CB 0.358 41.258 40.800 0.167 0.000 0.957 20 D HN -0.286 8.033 8.370 0.052 0.082 0.484 21 S N 1.011 116.858 115.700 0.247 0.000 2.355 21 S HA -0.260 4.536 4.470 0.543 0.000 0.222 21 S C 2.033 176.612 174.600 -0.036 0.000 1.031 21 S CA 3.540 61.853 58.200 0.187 0.000 0.993 21 S CB -0.303 62.859 63.200 -0.064 0.000 0.859 21 S HN 0.031 8.211 8.310 0.139 0.213 0.453 22 V N 2.452 122.146 119.914 -0.367 0.000 2.287 22 V HA -0.558 3.243 4.120 -0.532 0.000 0.248 22 V C 1.884 177.972 176.094 -0.010 0.000 1.053 22 V CA 4.248 66.239 62.300 -0.515 0.000 1.027 22 V CB -0.530 30.794 31.823 -0.833 0.000 0.646 22 V HN -0.431 7.511 8.190 -0.412 0.000 0.447 23 E N -1.225 118.975 120.200 -0.000 0.000 2.118 23 E HA -0.298 4.083 4.350 0.051 0.000 0.195 23 E C 2.493 179.164 176.600 0.119 0.000 0.992 23 E CA 2.828 59.265 56.400 0.061 0.000 0.804 23 E CB -0.488 29.244 29.700 0.052 0.000 0.741 23 E HN -0.417 7.919 8.360 -0.041 0.000 0.458 24 C N -0.410 118.999 119.300 0.181 0.000 2.446 24 C HA -0.326 4.249 4.460 0.191 0.000 0.277 24 C C 1.453 176.542 174.990 0.165 0.000 1.275 24 C CA 3.476 62.626 59.018 0.220 0.000 1.727 24 C CB -0.705 27.290 27.740 0.426 0.000 2.010 24 C HN -0.328 7.915 8.230 0.201 0.108 0.486 25 A N -1.853 121.064 122.820 0.163 0.000 2.067 25 A HA -0.210 4.155 4.320 0.076 0.000 0.219 25 A C 1.393 179.064 177.584 0.144 0.000 1.158 25 A CA 2.739 54.864 52.037 0.147 0.000 0.661 25 A CB -0.574 18.577 19.000 0.252 0.000 0.801 25 A HN 0.047 8.220 8.150 0.188 0.090 0.452 26 T N 1.442 116.086 114.554 0.150 0.000 2.809 26 T HA -0.416 3.997 4.350 0.105 0.000 0.260 26 T C 1.811 176.582 174.700 0.118 0.000 1.039 26 T CA 4.811 66.981 62.100 0.116 0.000 1.141 26 T CB -0.135 68.788 68.868 0.091 0.000 0.869 26 T HN -0.315 7.845 8.240 0.156 0.173 0.437 27 Q N 0.762 120.638 119.800 0.128 0.000 2.096 27 Q HA -0.434 3.958 4.340 0.086 0.000 0.208 27 Q C 2.461 178.590 176.000 0.214 0.000 0.993 27 Q CA 3.436 59.318 55.803 0.132 0.000 0.862 27 Q CB -0.388 28.431 28.738 0.134 0.000 0.915 27 Q HN 0.276 8.440 8.270 0.128 0.183 0.416 28 A N -1.692 121.316 122.820 0.313 0.000 1.970 28 A HA -0.135 4.798 4.320 1.023 0.000 0.216 28 A C 1.944 179.803 177.584 0.458 0.000 1.170 28 A CA 2.670 55.060 52.037 0.587 0.000 0.645 28 A CB -0.512 18.745 19.000 0.428 0.000 0.816 28 A HN -0.394 7.898 8.150 0.240 0.003 0.447 29 L N -2.555 118.803 121.223 0.225 0.000 2.265 29 L HA -0.216 4.210 4.340 0.143 0.000 0.215 29 L C 1.606 178.541 176.870 0.108 0.000 1.117 29 L CA 2.705 57.629 54.840 0.141 0.000 0.782 29 L CB -0.031 42.076 42.059 0.079 0.000 0.914 29 L HN -0.428 7.716 8.230 0.187 0.198 0.441 30 E N -3.550 116.702 120.200 0.088 0.000 2.307 30 E HA -0.036 4.322 4.350 0.015 0.000 0.195 30 E C 1.188 177.749 176.600 -0.066 0.000 0.975 30 E CA 1.489 57.898 56.400 0.016 0.000 0.878 30 E CB 0.643 30.347 29.700 0.006 0.000 0.845 30 E HN -0.058 8.228 8.360 0.118 0.145 0.488 31 K N -2.701 117.613 120.400 -0.143 0.000 2.243 31 K HA -0.049 4.017 4.320 -0.424 0.000 0.201 31 K C -0.093 176.036 176.600 -0.785 0.000 1.051 31 K CA 0.650 56.581 56.287 -0.595 0.000 0.970 31 K CB 1.171 33.074 32.500 -0.995 0.000 0.755 31 K HN -0.432 7.731 8.250 0.009 0.093 0.465 32 Y N -4.389 115.940 120.300 0.048 0.000 2.625 32 Y HA 0.113 4.686 4.550 0.038 0.000 0.338 32 Y C -1.726 174.213 175.900 0.066 0.000 1.123 32 Y CA -2.171 55.971 58.100 0.071 0.000 1.046 32 Y CB 1.525 40.081 38.460 0.161 0.000 1.299 32 Y HN -0.131 8.195 8.280 0.252 0.105 0.464 33 N N -0.253 118.579 118.700 0.220 0.000 2.497 33 N HA 0.107 4.917 4.740 0.116 0.000 0.284 33 N C -1.508 174.059 175.510 0.095 0.000 1.459 33 N CA -0.867 52.257 53.050 0.123 0.000 0.899 33 N CB 0.807 39.339 38.487 0.075 0.000 1.316 33 N HN 0.360 8.874 8.380 0.223 0.000 0.500 34 I N -0.084 120.550 120.570 0.107 0.000 2.464 34 I HA 0.176 4.368 4.170 0.038 0.000 0.277 34 I C 0.242 176.348 176.117 -0.019 0.000 1.040 34 I CA -2.230 59.098 61.300 0.046 0.000 1.153 34 I CB -1.046 36.987 38.000 0.055 0.000 1.274 34 I HN -0.367 7.885 8.210 0.171 0.061 0.469 35 E N 8.104 128.291 120.200 -0.022 0.000 2.241 35 E HA -0.641 3.675 4.350 -0.057 0.000 0.244 35 E C 1.001 177.522 176.600 -0.132 0.000 1.070 35 E CA 4.721 61.084 56.400 -0.060 0.000 0.998 35 E CB -1.045 28.637 29.700 -0.031 0.000 0.879 35 E HN 0.592 8.953 8.360 0.003 0.000 0.501 36 K N -1.330 119.000 120.400 -0.117 0.000 2.034 36 K HA -0.440 3.780 4.320 -0.167 0.000 0.214 36 K C 2.004 178.459 176.600 -0.243 0.000 1.051 36 K CA 3.275 59.471 56.287 -0.152 0.000 0.931 36 K CB -1.052 31.390 32.500 -0.097 0.000 0.715 36 K HN 0.067 8.271 8.250 -0.077 0.000 0.446 37 D N -0.997 119.274 120.400 -0.214 0.000 2.108 37 D HA -0.262 4.235 4.640 -0.239 0.000 0.190 37 D C 2.148 177.756 176.300 -1.153 0.000 0.995 37 D CA 3.000 56.803 54.000 -0.328 0.000 0.834 37 D CB -0.350 40.438 40.800 -0.019 0.000 0.967 37 D HN -0.670 7.568 8.370 -0.120 0.061 0.446 38 I N -1.044 119.129 120.570 -0.662 0.000 2.181 38 I HA -0.545 3.297 4.170 -0.548 0.000 0.247 38 I C 1.922 177.626 176.117 -0.689 0.000 1.081 38 I CA 3.893 64.833 61.300 -0.599 0.000 1.340 38 I CB -0.313 37.608 38.000 -0.132 0.000 1.036 38 I HN 0.121 8.051 8.210 -0.272 0.117 0.417 39 A N -0.674 121.843 122.820 -0.505 0.000 1.841 39 A HA -0.353 3.793 4.320 -0.290 0.000 0.214 39 A C 1.577 178.924 177.584 -0.396 0.000 1.195 39 A CA 2.950 54.769 52.037 -0.365 0.000 0.611 39 A CB -0.811 18.026 19.000 -0.272 0.000 0.835 39 A HN 0.076 7.884 8.150 -0.425 0.087 0.443 40 A N -0.597 121.954 122.820 -0.447 0.000 1.909 40 A HA -0.534 3.676 4.320 -0.184 0.000 0.221 40 A C 1.871 179.343 177.584 -0.186 0.000 1.223 40 A CA 3.304 55.172 52.037 -0.281 0.000 0.658 40 A CB -0.625 18.251 19.000 -0.207 0.000 0.831 40 A HN 0.334 8.202 8.150 -0.471 0.000 0.462 41 H N -2.139 116.813 119.070 -0.197 0.000 2.293 41 H HA -0.304 4.188 4.556 -0.108 0.000 0.300 41 H C 3.022 178.309 175.328 -0.067 0.000 1.082 41 H CA 2.654 58.615 56.048 -0.145 0.000 1.308 41 H CB -0.221 29.406 29.762 -0.225 0.000 1.375 41 H HN -0.608 6.911 8.280 -1.273 -0.002 0.495 42 I N 0.477 121.025 120.570 -0.036 0.000 2.087 42 I HA -0.548 3.667 4.170 0.075 0.000 0.240 42 I C 2.276 178.364 176.117 -0.049 0.000 1.054 42 I CA 4.103 65.383 61.300 -0.033 0.000 1.311 42 I CB -0.235 37.680 38.000 -0.142 0.000 1.024 42 I HN -0.009 8.097 8.210 -0.173 0.000 0.402 43 K N -0.549 119.781 120.400 -0.118 0.000 1.965 43 K HA -0.473 3.780 4.320 -0.111 0.000 0.218 43 K C 2.150 178.744 176.600 -0.011 0.000 1.048 43 K CA 3.526 59.761 56.287 -0.088 0.000 0.960 43 K CB -0.183 32.245 32.500 -0.119 0.000 0.732 43 K HN 0.163 8.317 8.250 -0.159 0.000 0.444 44 K N -1.615 118.776 120.400 -0.015 0.000 2.066 44 K HA -0.407 3.918 4.320 0.009 0.000 0.221 44 K C 2.598 179.210 176.600 0.020 0.000 1.056 44 K CA 3.095 59.387 56.287 0.008 0.000 0.950 44 K CB -0.474 32.033 32.500 0.011 0.000 0.726 44 K HN -0.500 7.724 8.250 -0.043 0.000 0.456 45 E N -1.873 118.346 120.200 0.031 0.000 2.058 45 E HA -0.319 4.022 4.350 -0.016 0.000 0.194 45 E C 2.540 179.123 176.600 -0.028 0.000 0.997 45 E CA 3.180 59.587 56.400 0.012 0.000 0.801 45 E CB -0.183 29.548 29.700 0.052 0.000 0.746 45 E HN -0.297 8.091 8.360 0.046 0.000 0.450 46 F N -1.928 117.889 119.950 -0.223 0.000 2.373 46 F HA -0.362 4.136 4.527 -0.049 0.000 0.300 46 F C 1.095 176.546 175.800 -0.581 0.000 1.080 46 F CA 3.805 61.523 58.000 -0.469 0.000 1.417 46 F CB 0.024 38.438 39.000 -0.978 0.000 1.070 46 F HN 0.064 8.279 8.300 0.151 0.176 0.546 47 D N -2.318 118.063 120.400 -0.031 0.000 2.240 47 D HA -0.137 4.929 4.640 0.711 0.000 0.206 47 D C 0.974 177.359 176.300 0.142 0.000 0.963 47 D CA 3.178 57.342 54.000 0.273 0.000 0.863 47 D CB 0.188 41.121 40.800 0.222 0.000 0.973 47 D HN -0.175 8.004 8.370 0.001 0.192 0.501 48 K N -3.772 116.638 120.400 0.018 0.000 2.387 48 K HA 0.080 4.402 4.320 0.003 0.000 0.198 48 K C 0.345 176.870 176.600 -0.125 0.000 1.022 48 K CA -0.336 55.934 56.287 -0.028 0.000 1.128 48 K CB -0.129 32.353 32.500 -0.030 0.000 0.853 48 K HN -0.514 7.630 8.250 -0.006 0.103 0.523 49 K N -2.314 117.941 120.400 -0.243 0.000 2.447 49 K HA 0.096 4.167 4.320 -0.416 0.000 0.205 49 K C -1.243 174.795 176.600 -0.936 0.000 1.059 49 K CA 0.476 56.419 56.287 -0.573 0.000 1.065 49 K CB 0.869 32.930 32.500 -0.732 0.000 0.885 49 K HN -0.226 7.739 8.250 -0.172 0.182 0.545 50 Y N -3.456 116.774 120.300 -0.116 0.000 3.341 50 Y HA -0.002 4.538 4.550 -0.017 0.000 0.179 50 Y C -1.032 174.961 175.900 0.155 0.000 0.929 50 Y CA 0.824 58.944 58.100 0.032 0.000 1.758 50 Y CB 2.238 40.769 38.460 0.118 0.000 1.446 50 Y HN -0.885 7.386 8.280 -0.015 0.000 0.337 51 N N -1.941 117.051 118.700 0.487 0.000 6.076 51 N HA 0.163 4.997 4.740 0.157 0.000 0.131 51 N C -3.171 172.429 175.510 0.150 0.000 1.042 51 N CA -0.466 52.718 53.050 0.224 0.000 1.110 51 N CB 0.937 39.480 38.487 0.094 0.000 1.487 51 N HN -0.481 8.396 8.380 0.827 0.000 1.149 52 P HA -0.142 4.547 4.420 0.136 -0.188 0.269 52 P C -0.507 176.694 177.300 -0.165 0.000 1.200 52 P CA 0.074 63.191 63.100 0.029 0.000 0.779 52 P CB 0.607 32.327 31.700 0.032 0.000 0.841 53 T N 2.302 116.715 114.554 -0.234 0.000 2.807 53 T HA 0.403 4.936 4.350 -0.090 -0.237 0.279 53 T C -0.917 173.479 174.700 -0.506 0.000 0.993 53 T CA -0.971 60.985 62.100 -0.240 0.000 0.970 53 T CB 2.374 71.138 68.868 -0.174 0.000 0.950 53 T HN -0.092 8.017 8.240 -0.218 0.000 0.441 54 W N 5.996 127.017 121.300 -0.465 0.000 2.390 54 W HA -0.024 4.552 4.660 -0.265 -0.075 0.362 54 W C -1.349 174.544 176.519 -1.043 0.000 1.206 54 W CA -0.463 56.587 57.345 -0.490 0.000 1.355 54 W CB 2.247 31.613 29.460 -0.157 0.000 1.278 54 W HN 0.379 9.174 8.180 0.081 -0.567 0.653 55 H N -3.560 115.269 119.070 -0.401 0.000 3.287 55 H HA 0.296 4.606 4.556 -0.410 0.000 0.330 55 H C -1.652 173.083 175.328 -0.987 0.000 1.064 55 H CA -0.962 54.608 56.048 -0.795 0.000 1.544 55 H CB 1.402 30.466 29.762 -1.165 0.000 1.918 55 H HN 0.698 8.786 8.280 -0.178 0.085 0.477 56 C N 1.392 120.478 119.300 -0.356 0.000 2.614 56 C HA 1.134 5.745 4.460 -0.171 -0.253 0.320 56 C C -1.111 173.780 174.990 -0.164 0.000 1.200 56 C CA -3.480 55.402 59.018 -0.226 0.000 1.700 56 C CB 4.237 31.835 27.740 -0.237 0.000 2.275 56 C HN 0.264 8.333 8.230 -0.267 0.000 0.492 57 I N 2.698 123.183 120.570 -0.142 0.000 2.448 57 I HA 0.191 4.177 4.170 -0.306 0.000 0.281 57 I C -1.529 174.386 176.117 -0.337 0.000 1.027 57 I CA -1.752 59.348 61.300 -0.333 0.000 1.111 57 I CB 1.598 39.253 38.000 -0.575 0.000 1.236 57 I HN 0.719 8.752 8.210 -0.061 0.141 0.452 58 V N 9.356 129.122 119.914 -0.246 0.000 2.370 58 V HA 0.726 5.104 4.120 0.015 -0.249 0.279 58 V C -1.098 174.984 176.094 -0.020 0.000 1.029 58 V CA -1.837 60.407 62.300 -0.094 0.000 0.870 58 V CB 1.725 33.475 31.823 -0.122 0.000 0.984 58 V HN 0.392 8.430 8.190 -0.253 0.000 0.451 59 G N 7.293 116.236 108.800 0.238 0.000 3.198 59 G HA2 0.494 4.532 3.960 0.131 0.000 0.166 59 G HA3 0.494 4.766 3.960 0.521 0.000 0.166 59 G C -2.274 172.757 174.900 0.218 0.000 1.134 59 G CA 0.804 46.077 45.100 0.288 0.000 0.941 59 G HN 0.654 9.058 8.290 0.384 0.117 0.639 60 R N -3.496 117.150 120.500 0.243 0.000 2.395 60 R HA 0.119 4.535 4.340 0.127 0.000 0.280 60 R C -1.577 174.812 176.300 0.148 0.000 0.742 60 R CA 0.521 56.715 56.100 0.156 0.000 0.969 60 R CB 0.516 30.882 30.300 0.110 0.000 1.679 60 R HN 0.275 8.750 8.270 0.342 0.000 0.480 61 N N -1.933 116.818 118.700 0.084 0.000 3.608 61 N HA 0.012 4.695 4.740 -0.095 0.000 0.134 61 N C -1.499 174.013 175.510 0.003 0.000 0.977 61 N CA 0.537 53.580 53.050 -0.011 0.000 3.004 61 N CB 0.154 38.662 38.487 0.035 0.000 1.225 61 N HN -0.265 8.220 8.380 0.175 0.000 0.796 62 F N -0.557 119.461 119.950 0.113 0.000 2.299 62 F HA 0.282 4.849 4.527 0.066 0.000 0.293 62 F C 0.281 176.142 175.800 0.103 0.000 1.252 62 F CA -1.468 56.587 58.000 0.090 0.000 1.160 62 F CB 0.070 39.117 39.000 0.079 0.000 1.405 62 F HN -0.647 7.554 8.300 -0.163 0.000 0.517 63 G N 0.379 109.416 108.800 0.396 0.000 4.160 63 G HA2 0.146 4.187 3.960 0.135 0.000 0.341 63 G HA3 0.146 4.199 3.960 0.156 0.000 0.341 63 G C -1.323 173.772 174.900 0.325 0.000 1.510 63 G CA -0.442 44.803 45.100 0.242 0.000 1.011 63 G HN 0.271 8.843 8.290 0.470 0.000 0.491 64 S N 1.341 117.307 115.700 0.443 0.000 2.579 64 S HA -0.086 4.528 4.470 0.240 0.000 0.275 64 S C -1.325 173.400 174.600 0.207 0.000 1.345 64 S CA 0.173 58.545 58.200 0.287 0.000 1.031 64 S CB 1.074 64.433 63.200 0.265 0.000 0.892 64 S HN 0.192 8.780 8.310 0.463 0.000 0.529 65 Y N 3.763 124.034 120.300 -0.047 0.000 2.903 65 Y HA 0.199 4.687 4.550 -0.103 0.000 0.254 65 Y C -1.496 174.313 175.900 -0.152 0.000 0.938 65 Y CA -0.060 57.986 58.100 -0.090 0.000 1.148 65 Y CB 0.016 38.447 38.460 -0.049 0.000 1.178 65 Y HN 0.062 8.399 8.280 0.094 0.000 0.595 66 V N -4.121 115.596 119.914 -0.328 0.000 3.781 66 V HA 0.164 4.114 4.120 -0.284 0.000 0.271 66 V C -0.914 174.899 176.094 -0.468 0.000 0.951 66 V CA -1.526 60.505 62.300 -0.449 0.000 0.896 66 V CB 0.855 32.118 31.823 -0.934 0.000 1.224 66 V HN -0.431 7.558 8.190 -0.335 0.000 0.403 67 T N -1.371 112.927 114.554 -0.427 0.000 3.509 67 T HA 0.237 4.370 4.350 -0.362 0.000 0.330 67 T C -1.630 172.966 174.700 -0.173 0.000 0.851 67 T CA 0.038 61.955 62.100 -0.304 0.000 1.057 67 T CB 0.523 69.267 68.868 -0.208 0.000 1.023 67 T HN 0.050 7.999 8.240 -0.485 0.000 0.470 68 H N 4.972 123.851 119.070 -0.319 0.000 5.332 68 H HA -0.014 4.457 4.556 -0.142 0.000 0.085 68 H C -1.318 173.900 175.328 -0.182 0.000 1.317 68 H CA 0.886 56.824 56.048 -0.184 0.000 0.457 68 H CB 1.329 31.045 29.762 -0.077 0.000 1.624 68 H HN -0.115 7.988 8.280 -0.295 0.000 0.085 69 E N -0.435 119.832 120.200 0.112 0.000 2.452 69 E HA -0.328 4.293 4.350 0.452 0.000 0.155 69 E C -0.696 175.799 176.600 -0.174 0.000 1.746 69 E CA 1.150 57.565 56.400 0.024 0.000 0.636 69 E CB -1.781 27.600 29.700 -0.532 0.000 1.069 69 E HN 0.297 9.024 8.360 0.611 0.000 0.335 70 T N -0.225 114.187 114.554 -0.237 0.000 3.042 70 T HA -0.066 4.125 4.350 -0.265 0.000 0.245 70 T C 0.071 174.676 174.700 -0.158 0.000 1.029 70 T CA 2.032 63.967 62.100 -0.274 0.000 1.120 70 T CB 1.447 70.084 68.868 -0.385 0.000 0.917 70 T HN -0.112 8.109 8.240 -0.032 0.000 0.467 71 K N -3.766 116.530 120.400 -0.174 0.000 2.541 71 K HA 0.266 4.720 4.320 -0.122 -0.207 0.151 71 K C -1.430 174.882 176.600 -0.480 0.000 1.459 71 K CA 0.441 56.535 56.287 -0.321 0.000 1.096 71 K CB 0.383 32.623 32.500 -0.434 0.000 1.331 71 K HN -0.201 8.023 8.250 -0.044 0.000 0.480 72 H N -2.507 116.684 119.070 0.202 0.000 2.865 72 H HA 0.236 4.986 4.556 0.324 0.000 0.247 72 H C -1.956 173.626 175.328 0.422 0.000 1.181 72 H CA -0.717 55.442 56.048 0.184 0.000 0.975 72 H CB 0.914 30.363 29.762 -0.523 0.000 1.899 72 H HN 0.349 8.705 8.280 0.127 0.000 0.651 73 F N 1.646 121.800 119.950 0.341 0.000 2.509 73 F HA 0.885 5.801 4.527 0.450 -0.119 0.334 73 F C -2.173 173.817 175.800 0.317 0.000 1.060 73 F CA -1.657 56.565 58.000 0.368 0.000 0.997 73 F CB 3.746 42.934 39.000 0.314 0.000 1.271 73 F HN -0.523 8.125 8.300 0.484 -0.058 0.488 74 I N -0.448 119.459 120.570 -1.104 0.000 2.764 74 I HA -0.037 4.171 4.170 -0.150 -0.128 0.282 74 I C -3.435 172.460 176.117 -0.371 0.000 1.643 74 I CA 0.481 61.500 61.300 -0.468 0.000 1.128 74 I CB 2.727 40.719 38.000 -0.012 0.000 1.572 74 I HN 0.780 7.498 8.210 -2.488 0.000 0.423 75 Y N 10.241 130.413 120.300 -0.214 0.000 2.345 75 Y HA 0.894 5.608 4.550 -0.069 -0.206 0.331 75 Y C -2.287 173.769 175.900 0.260 0.000 0.959 75 Y CA -3.406 54.717 58.100 0.038 0.000 1.204 75 Y CB 1.584 40.165 38.460 0.202 0.000 1.135 75 Y HN 0.644 8.891 8.280 0.190 0.147 0.477 76 F N 2.924 122.797 119.950 -0.129 0.000 2.691 76 F HA 0.476 4.903 4.527 -0.159 0.005 0.334 76 F C -2.798 172.908 175.800 -0.157 0.000 1.107 76 F CA -3.836 54.077 58.000 -0.147 0.000 0.991 76 F CB 2.577 41.550 39.000 -0.044 0.000 1.400 76 F HN 0.191 8.294 8.300 -0.327 0.000 0.503 77 Y N 1.181 121.424 120.300 -0.095 0.000 2.373 77 Y HA 0.392 4.876 4.550 -0.265 -0.093 0.327 77 Y C -2.037 173.865 175.900 0.003 0.000 1.036 77 Y CA -1.477 56.529 58.100 -0.157 0.000 1.265 77 Y CB 1.527 39.875 38.460 -0.187 0.000 1.108 77 Y HN -0.076 8.347 8.280 0.278 0.024 0.471 78 L N 3.970 124.987 121.223 -0.344 0.000 2.444 78 L HA -0.159 4.305 4.340 0.015 -0.115 0.251 78 L C 2.329 178.980 176.870 -0.364 0.000 1.247 78 L CA 0.579 55.298 54.840 -0.203 0.000 0.825 78 L CB -0.082 41.897 42.059 -0.133 0.000 1.129 78 L HN 0.080 8.002 8.230 -0.405 0.065 0.527 79 G N 0.445 109.169 108.800 -0.127 0.000 2.656 79 G HA2 -0.383 3.607 3.960 0.049 0.000 0.223 79 G HA3 -0.383 3.562 3.960 -0.025 0.000 0.223 79 G C -0.663 174.183 174.900 -0.089 0.000 1.130 79 G CA 2.473 47.546 45.100 -0.044 0.000 0.758 79 G HN 0.216 8.470 8.290 -0.060 0.000 0.608 80 Q N -3.531 116.077 119.800 -0.320 0.000 2.303 80 Q HA 0.173 4.464 4.340 -0.082 0.000 0.303 80 Q C -1.938 173.790 176.000 -0.453 0.000 0.831 80 Q CA -0.974 54.666 55.803 -0.272 0.000 1.066 80 Q CB 0.095 28.817 28.738 -0.027 0.000 1.354 80 Q HN -0.031 8.025 8.270 -0.330 0.016 0.394 81 V N -1.771 117.562 119.914 -0.968 0.000 3.232 81 V HA 0.279 4.347 4.120 -0.274 -0.112 0.303 81 V C -2.490 173.237 176.094 -0.611 0.000 1.311 81 V CA -1.116 60.863 62.300 -0.535 0.000 1.061 81 V CB 4.884 36.550 31.823 -0.262 0.000 1.085 81 V HN -0.485 6.662 8.190 -1.556 0.110 0.447 82 A N 1.531 124.240 122.820 -0.185 0.000 2.375 82 A HA 0.719 5.045 4.320 -0.312 -0.193 0.291 82 A C -1.442 176.145 177.584 0.004 0.000 1.160 82 A CA -1.447 50.514 52.037 -0.127 0.000 0.747 82 A CB 2.454 21.418 19.000 -0.059 0.000 1.170 82 A HN 0.298 8.306 8.150 -0.043 0.117 0.458 83 I N 4.006 124.275 120.570 -0.502 0.000 2.339 83 I HA 0.310 4.538 4.170 -0.135 -0.139 0.290 83 I C -1.657 174.341 176.117 -0.198 0.000 0.994 83 I CA -2.729 58.278 61.300 -0.489 0.000 1.191 83 I CB 0.505 37.958 38.000 -0.911 0.000 1.343 83 I HN 0.309 7.932 8.210 -0.978 0.000 0.458 84 L N 9.234 130.558 121.223 0.168 0.000 2.321 84 L HA 0.435 5.068 4.340 0.303 -0.112 0.272 84 L C -2.344 174.576 176.870 0.084 0.000 1.050 84 L CA -1.189 53.780 54.840 0.215 0.000 0.893 84 L CB 0.784 42.965 42.059 0.204 0.000 1.272 84 L HN 0.803 8.957 8.230 0.110 0.142 0.435 85 L N 7.625 128.827 121.223 -0.036 0.000 2.275 85 L HA 0.240 4.520 4.340 -0.099 0.000 0.288 85 L C -2.179 174.767 176.870 0.127 0.000 1.046 85 L CA -0.013 54.795 54.840 -0.054 0.000 0.805 85 L CB 1.963 43.919 42.059 -0.172 0.000 1.193 85 L HN 0.702 8.898 8.230 -0.056 0.000 0.426 86 F N -0.078 120.017 119.950 0.241 0.000 2.650 86 F HA 0.569 5.545 4.527 0.475 -0.164 0.310 86 F C -2.580 173.418 175.800 0.331 0.000 1.112 86 F CA -1.870 56.370 58.000 0.400 0.000 0.986 86 F CB 2.714 42.049 39.000 0.560 0.000 1.285 86 F HN 0.404 8.525 8.300 -0.130 0.101 0.440 87 K N 0.444 120.953 120.400 0.182 0.000 2.450 87 K HA 0.417 4.879 4.320 0.089 -0.088 0.248 87 K C -0.872 175.329 176.600 -0.664 0.000 1.056 87 K CA -1.397 54.783 56.287 -0.178 0.000 0.974 87 K CB 2.579 34.672 32.500 -0.679 0.000 1.334 87 K HN 0.423 8.878 8.250 0.342 0.000 0.516 88 S N -2.673 112.806 115.700 -0.368 0.000 3.067 88 S HA 0.080 3.958 4.470 -0.987 0.000 0.253 88 S C -0.525 174.108 174.600 0.056 0.000 0.942 88 S CA -0.806 57.194 58.200 -0.332 0.000 1.197 88 S CB 0.963 64.160 63.200 -0.004 0.000 1.143 88 S HN -0.049 8.150 8.310 -0.185 0.000 0.638 89 G N 0.000 108.832 108.800 0.053 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 4.064 3.960 0.174 0.000 0.244 89 G CA 0.000 45.147 45.100 0.079 0.000 0.502 89 G HN 0.000 8.243 8.290 -0.079 0.000 0.925