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 3fpu_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDDEDYGDLG GcPFLVAENK TGYPTIVAcK QDcNGTTETA PNGTRcFSIG DATA SEQUENCE DEGLRRMTAN LPYDcPLGQc SNGDcIPKET YEVcYRRNWR DKKNHHHHHH 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.567 176.600 -0.055 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 1 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 2 D N 3.051 123.415 120.400 -0.059 0.000 9.024 2 D HA -0.133 4.507 4.640 0.000 0.000 0.279 2 D C -0.119 176.154 176.300 -0.045 0.000 2.512 2 D CA 0.831 54.804 54.000 -0.045 0.000 2.322 2 D CB -0.631 40.151 40.800 -0.030 0.000 0.967 2 D HN 0.400 8.770 8.370 -0.000 0.000 0.684 3 D N 0.794 121.169 120.400 -0.042 0.000 2.725 3 D HA 0.201 4.841 4.640 0.000 0.000 0.269 3 D C 0.666 176.935 176.300 -0.053 0.000 1.018 3 D CA 0.666 54.643 54.000 -0.039 0.000 0.956 3 D CB 0.091 40.877 40.800 -0.023 0.000 1.141 3 D HN 0.745 9.115 8.370 -0.000 0.000 0.478 4 E N 1.047 121.216 120.200 -0.052 0.000 2.354 4 E HA 0.154 4.504 4.350 0.000 0.000 0.269 4 E C -0.009 176.511 176.600 -0.133 0.000 1.036 4 E CA 0.116 56.477 56.400 -0.066 0.000 0.876 4 E CB 1.504 31.185 29.700 -0.033 0.000 1.009 4 E HN -0.043 8.317 8.360 -0.000 0.000 0.416 5 D N 1.026 121.302 120.400 -0.208 0.000 2.165 5 D HA -0.044 4.596 4.640 0.000 0.000 0.213 5 D C 0.013 175.990 176.300 -0.538 0.000 0.983 5 D CA 1.118 54.822 54.000 -0.492 0.000 0.881 5 D CB 0.184 40.611 40.800 -0.622 0.000 1.028 5 D HN 0.470 8.840 8.370 -0.000 0.000 0.457 6 Y N -0.445 119.857 120.300 0.002 0.000 2.721 6 Y HA 0.449 4.999 4.550 0.000 0.000 0.251 6 Y C 0.849 176.751 175.900 0.002 0.000 1.136 6 Y CA -0.742 57.359 58.100 0.002 0.000 1.142 6 Y CB 0.543 39.003 38.460 0.001 0.000 1.212 6 Y HN -0.092 8.188 8.280 -0.000 0.000 0.565 7 G N -0.111 108.749 108.800 0.100 0.000 2.486 7 G HA2 0.041 4.001 3.960 0.000 0.000 0.272 7 G HA3 0.041 4.001 3.960 0.000 0.000 0.272 7 G C -0.624 174.312 174.900 0.060 0.000 1.426 7 G CA -0.287 44.853 45.100 0.067 0.000 1.058 7 G HN 0.254 8.544 8.290 -0.000 0.000 0.531 8 D N -1.726 118.698 120.400 0.039 0.000 2.382 8 D HA 0.050 4.690 4.640 0.000 0.000 0.240 8 D C 1.626 177.944 176.300 0.031 0.000 1.146 8 D CA -0.520 53.499 54.000 0.032 0.000 0.897 8 D CB 0.726 41.539 40.800 0.022 0.000 1.197 8 D HN 0.008 8.378 8.370 -0.000 0.000 0.432 9 L N 2.805 124.045 121.223 0.029 0.000 2.079 9 L HA 0.073 4.413 4.340 0.000 0.000 0.210 9 L C 1.724 178.608 176.870 0.023 0.000 1.081 9 L CA 2.163 57.019 54.840 0.027 0.000 0.752 9 L CB -1.425 40.647 42.059 0.023 0.000 0.896 9 L HN 0.897 9.127 8.230 -0.000 0.000 0.433 10 G N -1.379 107.433 108.800 0.021 0.000 2.552 10 G HA2 -0.050 3.910 3.960 0.000 0.000 0.265 10 G HA3 -0.050 3.910 3.960 0.000 0.000 0.265 10 G C 0.780 175.697 174.900 0.029 0.000 1.234 10 G CA -0.183 44.931 45.100 0.024 0.000 0.944 10 G HN 1.394 9.684 8.290 -0.000 0.000 0.568 11 G N -2.266 106.559 108.800 0.041 0.000 2.338 11 G HA2 0.027 3.987 3.960 0.000 0.000 0.296 11 G HA3 0.027 3.987 3.960 0.000 0.000 0.296 11 G C 0.595 175.532 174.900 0.061 0.000 1.040 11 G CA 0.862 45.995 45.100 0.056 0.000 1.004 11 G HN 1.944 10.234 8.290 -0.000 0.000 0.509 12 c N 1.218 119.851 118.600 0.056 0.000 2.657 12 c HA 0.386 4.956 4.570 0.000 0.000 0.404 12 c C -0.790 173.335 174.090 0.059 0.000 1.369 12 c CA -1.232 55.100 56.329 0.005 0.000 1.665 12 c CB -0.074 42.381 42.510 -0.092 0.000 2.453 12 c HN 0.553 8.783 8.230 -0.000 0.000 0.599 13 P HA 0.296 4.716 4.420 -0.000 0.000 0.275 13 P C -0.711 176.629 177.300 0.066 0.000 1.228 13 P CA -0.224 62.968 63.100 0.153 0.000 0.786 13 P CB 0.342 32.137 31.700 0.158 0.000 0.927 14 F N 1.277 121.246 119.950 0.033 0.000 2.404 14 F HA 0.285 4.812 4.527 0.000 0.000 0.354 14 F C 0.772 176.573 175.800 0.002 0.000 1.122 14 F CA -0.771 57.236 58.000 0.012 0.000 1.080 14 F CB 0.621 39.618 39.000 -0.004 0.000 1.131 14 F HN 0.004 8.304 8.300 -0.000 0.000 0.471 15 L N 4.921 126.195 121.223 0.084 0.000 2.514 15 L HA 0.242 4.582 4.340 0.000 0.000 0.280 15 L C 0.017 176.920 176.870 0.056 0.000 1.223 15 L CA -0.264 54.593 54.840 0.030 0.000 0.864 15 L CB 0.188 42.242 42.059 -0.009 0.000 1.118 15 L HN 0.415 8.645 8.230 -0.000 0.000 0.494 16 V N 0.266 120.179 119.914 -0.001 0.000 3.001 16 V HA 0.954 5.074 4.120 0.000 0.000 0.314 16 V C -0.207 175.900 176.094 0.022 0.000 1.099 16 V CA -0.806 61.505 62.300 0.017 0.000 0.989 16 V CB 1.717 33.523 31.823 -0.029 0.000 1.040 16 V HN 0.830 9.020 8.190 -0.000 0.000 0.434 17 A N 1.742 124.634 122.820 0.120 0.000 2.322 17 A HA 0.907 5.227 4.320 0.000 0.000 0.327 17 A C -0.360 177.337 177.584 0.188 0.000 1.134 17 A CA -0.744 51.375 52.037 0.138 0.000 0.831 17 A CB 1.322 20.412 19.000 0.149 0.000 1.288 17 A HN 0.978 9.128 8.150 -0.000 0.000 0.472 18 E N -0.004 120.311 120.200 0.192 0.000 2.299 18 E HA 0.333 4.683 4.350 0.000 0.000 0.265 18 E C -0.753 176.043 176.600 0.326 0.000 0.911 18 E CA -0.992 55.526 56.400 0.196 0.000 0.789 18 E CB 1.584 31.343 29.700 0.098 0.000 1.246 18 E HN 0.800 9.160 8.360 -0.000 0.000 0.427 19 N N 0.486 119.376 118.700 0.317 0.000 2.418 19 N HA 0.051 4.791 4.740 0.000 0.000 0.283 19 N C 0.630 176.288 175.510 0.248 0.000 1.267 19 N CA -0.415 52.851 53.050 0.361 0.000 0.975 19 N CB 0.463 39.141 38.487 0.318 0.000 1.167 19 N HN 0.332 8.712 8.380 -0.000 0.000 0.581 20 K N -1.541 118.998 120.400 0.231 0.000 2.103 20 K HA -0.142 4.178 4.320 0.000 0.000 0.207 20 K C 1.140 177.695 176.600 -0.075 0.000 1.048 20 K CA 1.605 57.870 56.287 -0.036 0.000 0.930 20 K CB -0.314 32.233 32.500 0.079 0.000 0.716 20 K HN 0.705 8.955 8.250 -0.000 0.000 0.444 21 T N -1.762 112.809 114.554 0.029 0.000 3.129 21 T HA 0.135 4.485 4.350 0.000 0.000 0.251 21 T C 0.811 175.539 174.700 0.048 0.000 1.117 21 T CA 0.952 63.069 62.100 0.027 0.000 1.034 21 T CB 0.088 68.984 68.868 0.046 0.000 0.968 21 T HN 0.516 8.756 8.240 -0.000 0.000 0.526 22 G N 0.462 109.298 108.800 0.060 0.000 2.176 22 G HA2 -0.237 3.724 3.960 0.000 0.000 0.232 22 G HA3 -0.237 3.724 3.960 0.000 0.000 0.232 22 G C -0.154 174.807 174.900 0.102 0.000 0.986 22 G CA 0.003 45.135 45.100 0.053 0.000 0.643 22 G HN 0.648 8.938 8.290 -0.000 0.000 0.522 23 Y N 3.705 124.031 120.300 0.043 0.000 2.496 23 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 23 Y C -1.915 174.021 175.900 0.060 0.000 1.080 23 Y CA -1.700 56.426 58.100 0.042 0.000 1.355 23 Y CB 1.192 39.677 38.460 0.042 0.000 1.193 23 Y HN 0.164 8.444 8.280 -0.000 0.000 0.523 24 P HA 0.358 4.778 4.420 -0.000 0.000 0.287 24 P C -1.402 175.597 177.300 -0.502 0.000 1.270 24 P CA -0.542 62.337 63.100 -0.369 0.000 0.844 24 P CB 2.100 33.654 31.700 -0.242 0.000 1.068 25 T N 2.237 116.659 114.554 -0.220 0.000 2.971 25 T HA 0.461 4.811 4.350 0.000 0.000 0.304 25 T C 0.356 174.980 174.700 -0.126 0.000 1.038 25 T CA -0.547 61.388 62.100 -0.275 0.000 1.007 25 T CB 0.631 69.167 68.868 -0.553 0.000 1.055 25 T HN 0.369 8.609 8.240 -0.000 0.000 0.451 26 I N 1.112 121.608 120.570 -0.124 0.000 2.779 26 I HA 0.379 4.549 4.170 0.000 0.000 0.285 26 I C 1.256 177.416 176.117 0.071 0.000 1.134 26 I CA -0.564 60.748 61.300 0.020 0.000 1.398 26 I CB 0.717 38.752 38.000 0.058 0.000 1.404 26 I HN 0.478 8.688 8.210 -0.000 0.000 0.587 27 V N 1.413 121.409 119.914 0.137 0.000 3.621 27 V HA 0.627 4.747 4.120 0.000 0.000 0.285 27 V C 0.675 176.837 176.094 0.113 0.000 1.346 27 V CA 0.538 62.929 62.300 0.151 0.000 1.104 27 V CB -0.721 31.173 31.823 0.119 0.000 0.913 27 V HN 0.974 9.164 8.190 -0.000 0.000 0.432 28 A N -1.581 121.318 122.820 0.133 0.000 2.549 28 A HA 0.609 4.929 4.320 0.000 0.000 0.297 28 A C -0.039 177.675 177.584 0.216 0.000 1.061 28 A CA 0.146 52.254 52.037 0.118 0.000 0.690 28 A CB 1.311 20.340 19.000 0.048 0.000 1.287 28 A HN 0.144 8.294 8.150 -0.000 0.000 0.402 29 c N 0.744 119.444 118.600 0.166 0.000 2.697 29 c HA 0.298 4.868 4.570 0.000 0.000 0.267 29 c C 0.829 175.085 174.090 0.277 0.000 1.278 29 c CA 0.391 56.840 56.329 0.201 0.000 1.708 29 c CB -1.771 40.792 42.510 0.089 0.000 1.860 29 c HN 0.714 8.944 8.230 -0.000 0.000 0.589 30 K N -0.067 120.452 120.400 0.198 0.000 2.498 30 K HA 0.570 4.890 4.320 0.000 0.000 0.254 30 K C -1.483 175.033 176.600 -0.141 0.000 0.933 30 K CA -0.448 55.903 56.287 0.107 0.000 0.806 30 K CB 1.325 33.857 32.500 0.054 0.000 1.301 30 K HN -0.090 8.160 8.250 -0.000 0.000 0.432 31 Q N 1.648 121.252 119.800 -0.328 0.000 2.347 31 Q HA 0.270 4.610 4.340 0.000 0.000 0.271 31 Q C -1.624 174.242 176.000 -0.224 0.000 1.064 31 Q CA -0.728 54.811 55.803 -0.440 0.000 0.800 31 Q CB 2.596 30.787 28.738 -0.912 0.000 1.304 31 Q HN 0.735 9.005 8.270 -0.000 0.000 0.438 32 D N 1.321 121.629 120.400 -0.154 0.000 2.192 32 D HA 0.531 5.171 4.640 0.000 0.000 0.246 32 D C -1.074 175.179 176.300 -0.079 0.000 1.042 32 D CA -0.380 53.568 54.000 -0.087 0.000 0.847 32 D CB 1.000 41.765 40.800 -0.059 0.000 1.186 32 D HN 0.641 9.011 8.370 -0.000 0.000 0.461 33 c N 2.572 121.141 118.600 -0.051 0.000 2.607 33 c HA 0.618 5.188 4.570 0.000 0.000 0.350 33 c C 0.583 174.663 174.090 -0.016 0.000 1.101 33 c CA -0.996 55.313 56.329 -0.034 0.000 1.282 33 c CB -0.670 41.821 42.510 -0.033 0.000 1.825 33 c HN 0.962 9.192 8.230 -0.000 0.000 0.460 34 N N 1.723 120.417 118.700 -0.011 0.000 1.170 34 N HA -0.248 4.492 4.740 0.000 0.000 0.121 34 N C 1.098 176.606 175.510 -0.004 0.000 0.786 34 N CA 1.407 54.454 53.050 -0.004 0.000 0.876 34 N CB -1.308 37.180 38.487 0.002 0.000 1.094 34 N HN 1.117 9.497 8.380 -0.000 0.000 0.586 35 G N -0.467 108.334 108.800 0.001 0.000 2.920 35 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 35 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 35 G C -0.028 174.873 174.900 0.002 0.000 1.159 35 G CA 0.846 45.947 45.100 0.002 0.000 0.784 35 G HN 0.438 8.728 8.290 -0.000 0.000 0.535 36 T N 0.848 115.403 114.554 0.001 0.000 2.882 36 T HA 0.540 4.890 4.350 0.000 0.000 0.287 36 T C -0.277 174.419 174.700 -0.006 0.000 0.992 36 T CA 0.067 62.169 62.100 0.003 0.000 1.076 36 T CB 1.778 70.651 68.868 0.009 0.000 0.961 36 T HN -0.052 8.188 8.240 -0.000 0.000 0.490 37 T N 2.585 117.140 114.554 0.002 0.000 2.886 37 T HA 0.521 4.871 4.350 0.000 0.000 0.292 37 T C -0.811 173.906 174.700 0.028 0.000 1.012 37 T CA -0.766 61.333 62.100 -0.002 0.000 0.982 37 T CB 2.093 70.961 68.868 -0.000 0.000 1.018 37 T HN 0.655 8.895 8.240 -0.000 0.000 0.451 38 E N 1.542 121.770 120.200 0.047 0.000 2.266 38 E HA 0.594 4.944 4.350 0.000 0.000 0.268 38 E C -0.874 175.867 176.600 0.234 0.000 0.879 38 E CA -0.786 55.700 56.400 0.144 0.000 0.762 38 E CB 1.398 31.237 29.700 0.232 0.000 1.199 38 E HN 0.704 9.064 8.360 -0.000 0.000 0.422 39 T N 0.513 115.189 114.554 0.203 0.000 2.823 39 T HA 0.738 5.088 4.350 0.000 0.000 0.279 39 T C 0.161 174.940 174.700 0.133 0.000 0.998 39 T CA -0.794 61.422 62.100 0.194 0.000 0.994 39 T CB 1.593 70.516 68.868 0.091 0.000 0.960 39 T HN 0.508 8.748 8.240 -0.000 0.000 0.448 40 A N 3.903 126.762 122.820 0.066 0.000 2.425 40 A HA 0.594 4.914 4.320 0.000 0.000 0.242 40 A C -2.207 175.325 177.584 -0.087 0.000 1.077 40 A CA -1.355 50.576 52.037 -0.178 0.000 0.781 40 A CB -0.873 17.969 19.000 -0.262 0.000 1.020 40 A HN 0.720 8.870 8.150 -0.000 0.000 0.494 41 P HA 0.041 4.461 4.420 -0.000 0.000 0.267 41 P C -0.457 176.813 177.300 -0.051 0.000 1.200 41 P CA -0.206 62.855 63.100 -0.064 0.000 0.772 41 P CB 0.297 31.954 31.700 -0.071 0.000 0.855 42 N N 1.495 120.176 118.700 -0.031 0.000 2.407 42 N HA 0.183 4.923 4.740 0.000 0.000 0.250 42 N C 1.644 177.135 175.510 -0.032 0.000 1.236 42 N CA 1.621 54.656 53.050 -0.025 0.000 0.879 42 N CB -0.145 38.333 38.487 -0.016 0.000 1.088 42 N HN 0.750 9.130 8.380 -0.000 0.000 0.450 43 G N 0.666 109.446 108.800 -0.032 0.000 2.217 43 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 43 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 43 G C 0.172 175.044 174.900 -0.046 0.000 0.990 43 G CA 0.460 45.539 45.100 -0.035 0.000 0.627 43 G HN 0.647 8.937 8.290 -0.000 0.000 0.522 44 T N 2.423 116.941 114.554 -0.060 0.000 2.934 44 T HA 0.369 4.719 4.350 0.000 0.000 0.306 44 T C 0.960 175.609 174.700 -0.085 0.000 1.042 44 T CA 0.092 62.144 62.100 -0.080 0.000 1.145 44 T CB 0.668 69.465 68.868 -0.118 0.000 0.982 44 T HN 0.505 8.745 8.240 -0.000 0.000 0.544 45 R N 1.260 121.704 120.500 -0.093 0.000 2.623 45 R HA 0.360 4.700 4.340 0.000 0.000 0.271 45 R C 0.195 176.381 176.300 -0.190 0.000 1.043 45 R CA -0.273 55.748 56.100 -0.132 0.000 1.083 45 R CB -0.075 30.146 30.300 -0.133 0.000 0.974 45 R HN 0.873 9.143 8.270 -0.000 0.000 0.436 46 c N 0.690 119.161 118.600 -0.215 0.000 3.173 46 c HA 0.638 5.208 4.570 0.000 0.000 0.310 46 c C -1.024 172.921 174.090 -0.241 0.000 1.306 46 c CA -1.481 54.722 56.329 -0.210 0.000 1.426 46 c CB 0.790 43.262 42.510 -0.064 0.000 1.800 46 c HN 0.567 8.797 8.230 -0.000 0.000 0.470 47 F N 2.114 122.070 119.950 0.010 0.000 2.408 47 F HA 0.507 5.034 4.527 0.000 0.000 0.344 47 F C 1.307 177.107 175.800 0.001 0.000 1.112 47 F CA -0.681 57.322 58.000 0.004 0.000 1.096 47 F CB 1.654 40.660 39.000 0.010 0.000 1.129 47 F HN 0.767 9.067 8.300 -0.000 0.000 0.486 48 S N 3.245 119.069 115.700 0.207 0.000 3.697 48 S HA 0.221 4.691 4.470 0.000 0.000 0.207 48 S C 0.869 175.520 174.600 0.085 0.000 1.459 48 S CA -0.385 57.879 58.200 0.107 0.000 1.122 48 S CB -1.156 62.080 63.200 0.060 0.000 1.311 48 S HN 0.682 8.992 8.310 -0.000 0.000 0.487 49 I N -2.262 118.362 120.570 0.090 0.000 4.187 49 I HA 0.551 4.721 4.170 0.000 0.000 0.326 49 I C 0.843 176.968 176.117 0.014 0.000 1.302 49 I CA -0.126 61.193 61.300 0.031 0.000 1.196 49 I CB -0.260 37.729 38.000 -0.018 0.000 1.095 49 I HN 0.534 8.744 8.210 -0.000 0.000 0.411 50 G N 2.160 110.979 108.800 0.032 0.000 2.758 50 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 50 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 50 G C -0.296 174.602 174.900 -0.003 0.000 1.389 50 G CA 0.059 45.167 45.100 0.013 0.000 0.845 50 G HN 0.269 8.559 8.290 -0.000 0.000 0.572 51 D N 0.255 120.647 120.400 -0.014 0.000 2.123 51 D HA -0.073 4.567 4.640 0.000 0.000 0.196 51 D C 2.259 178.537 176.300 -0.036 0.000 0.992 51 D CA 1.550 55.533 54.000 -0.028 0.000 0.833 51 D CB 0.059 40.835 40.800 -0.040 0.000 0.954 51 D HN 0.498 8.868 8.370 -0.000 0.000 0.455 52 E N 0.286 120.467 120.200 -0.032 0.000 2.106 52 E HA -0.061 4.289 4.350 0.000 0.000 0.192 52 E C 2.206 178.776 176.600 -0.050 0.000 0.984 52 E CA 0.784 57.162 56.400 -0.036 0.000 0.806 52 E CB -0.552 29.133 29.700 -0.026 0.000 0.750 52 E HN 0.329 8.689 8.360 -0.000 0.000 0.458 53 G N 1.448 110.217 108.800 -0.051 0.000 2.476 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 53 G C 1.633 176.455 174.900 -0.130 0.000 1.164 53 G CA 1.035 46.088 45.100 -0.079 0.000 0.768 53 G HN 0.284 8.574 8.290 -0.000 0.000 0.560 54 L N 0.457 121.616 121.223 -0.107 0.000 2.056 54 L HA 0.115 4.455 4.340 0.000 0.000 0.207 54 L C 2.873 179.667 176.870 -0.127 0.000 1.078 54 L CA 1.533 56.294 54.840 -0.131 0.000 0.749 54 L CB -0.410 41.601 42.059 -0.080 0.000 0.901 54 L HN 0.131 8.361 8.230 -0.000 0.000 0.433 55 R N -0.988 119.460 120.500 -0.087 0.000 2.189 55 R HA -0.123 4.217 4.340 0.000 0.000 0.223 55 R C 2.253 178.509 176.300 -0.072 0.000 1.092 55 R CA 1.049 57.108 56.100 -0.069 0.000 0.989 55 R CB -0.301 29.972 30.300 -0.046 0.000 0.876 55 R HN 0.330 8.600 8.270 -0.000 0.000 0.457 56 R N 0.215 120.660 120.500 -0.092 0.000 2.240 56 R HA 0.105 4.445 4.340 0.000 0.000 0.203 56 R C 0.259 176.491 176.300 -0.114 0.000 1.011 56 R CA 0.249 56.300 56.100 -0.082 0.000 1.007 56 R CB 0.218 30.472 30.300 -0.076 0.000 0.911 56 R HN 0.042 8.312 8.270 -0.000 0.000 0.468 57 M N 1.059 120.526 119.600 -0.221 0.000 2.228 57 M HA 0.062 4.542 4.480 0.000 0.000 0.351 57 M C -0.052 176.203 176.300 -0.076 0.000 1.233 57 M CA 0.275 55.356 55.300 -0.364 0.000 1.129 57 M CB 1.626 33.824 32.600 -0.669 0.000 1.604 57 M HN -0.054 8.236 8.290 -0.000 0.000 0.457 58 T N 3.035 117.668 114.554 0.132 0.000 2.888 58 T HA 0.275 4.625 4.350 0.000 0.000 0.301 58 T C 0.315 175.098 174.700 0.139 0.000 1.001 58 T CA -0.496 61.687 62.100 0.139 0.000 1.147 58 T CB 0.417 69.387 68.868 0.170 0.000 0.931 58 T HN 0.739 8.979 8.240 -0.000 0.000 0.541 59 A N 4.151 127.017 122.820 0.077 0.000 2.531 59 A HA 0.273 4.593 4.320 0.000 0.000 0.236 59 A C 1.146 178.807 177.584 0.128 0.000 1.062 59 A CA -0.423 51.660 52.037 0.077 0.000 0.760 59 A CB -0.199 18.822 19.000 0.035 0.000 0.995 59 A HN 0.976 9.126 8.150 -0.000 0.000 0.501 60 N N -1.126 117.684 118.700 0.183 0.000 2.800 60 N HA -0.144 4.596 4.740 0.000 0.000 0.250 60 N C -0.704 175.012 175.510 0.344 0.000 1.078 60 N CA 1.295 54.485 53.050 0.233 0.000 0.804 60 N CB -1.416 37.124 38.487 0.088 0.000 1.135 60 N HN 0.644 9.024 8.380 -0.000 0.000 0.565 61 L N 0.792 122.210 121.223 0.325 0.000 2.333 61 L HA 0.565 4.905 4.340 0.000 0.000 0.269 61 L C -2.022 174.798 176.870 -0.083 0.000 1.010 61 L CA -1.757 53.184 54.840 0.169 0.000 0.818 61 L CB 1.991 44.064 42.059 0.024 0.000 1.306 61 L HN -0.231 7.999 8.230 -0.000 0.000 0.430 62 P HA 0.191 4.611 4.420 -0.000 0.000 0.276 62 P C -1.634 175.358 177.300 -0.513 0.000 1.230 62 P CA 0.075 62.721 63.100 -0.757 0.000 0.776 62 P CB 0.511 31.918 31.700 -0.488 0.000 0.888 63 Y N -0.091 119.944 120.300 -0.441 0.000 2.562 63 Y HA 0.291 4.841 4.550 -0.000 0.000 0.343 63 Y C 0.655 176.394 175.900 -0.268 0.000 1.025 63 Y CA -0.831 57.098 58.100 -0.284 0.000 1.082 63 Y CB 1.595 39.911 38.460 -0.240 0.000 1.264 63 Y HN 0.232 8.512 8.280 -0.000 0.000 0.478 64 D N 1.694 122.062 120.400 -0.053 0.000 2.347 64 D HA 0.273 4.913 4.640 0.000 0.000 0.235 64 D C -1.140 175.162 176.300 0.004 0.000 1.149 64 D CA 0.066 54.026 54.000 -0.066 0.000 0.850 64 D CB 0.864 41.567 40.800 -0.162 0.000 1.061 64 D HN 0.385 8.755 8.370 -0.000 0.000 0.487 65 c N 4.634 123.198 118.600 -0.061 0.000 2.281 65 c HA 0.359 4.929 4.570 0.000 0.000 0.323 65 c C -2.247 171.879 174.090 0.060 0.000 1.270 65 c CA -1.768 54.415 56.329 -0.243 0.000 1.559 65 c CB 0.918 42.787 42.510 -1.069 0.000 2.239 65 c HN 0.379 8.609 8.230 -0.000 0.000 0.488 66 P HA 0.209 4.629 4.420 -0.000 0.000 0.271 66 P C -0.472 176.928 177.300 0.167 0.000 1.226 66 P CA -0.172 62.911 63.100 -0.029 0.000 0.765 66 P CB 0.474 32.141 31.700 -0.055 0.000 0.835 67 L N 3.887 125.161 121.223 0.085 0.000 2.334 67 L HA 0.773 5.113 4.340 0.000 0.000 0.277 67 L C 0.546 177.409 176.870 -0.012 0.000 1.075 67 L CA 0.424 55.336 54.840 0.119 0.000 0.804 67 L CB 0.824 42.935 42.059 0.087 0.000 1.174 67 L HN 0.565 8.795 8.230 -0.000 0.000 0.438 68 G N 2.927 111.708 108.800 -0.031 0.000 2.975 68 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 68 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 68 G C -1.667 173.199 174.900 -0.057 0.000 1.334 68 G CA -0.490 44.585 45.100 -0.041 0.000 0.843 68 G HN 0.511 8.801 8.290 -0.000 0.000 0.548 69 Q N -1.274 118.501 119.800 -0.042 0.000 2.397 69 Q HA 0.444 4.785 4.340 0.000 0.000 0.275 69 Q C -1.066 174.916 176.000 -0.030 0.000 1.090 69 Q CA -0.665 55.112 55.803 -0.043 0.000 0.809 69 Q CB 2.811 31.527 28.738 -0.036 0.000 1.362 69 Q HN 0.595 8.865 8.270 -0.000 0.000 0.431 70 c N 2.048 120.628 118.600 -0.033 0.000 2.601 70 c HA 0.499 5.069 4.570 0.000 0.000 0.409 70 c C 0.206 174.289 174.090 -0.013 0.000 1.293 70 c CA -0.283 56.036 56.329 -0.017 0.000 2.101 70 c CB -0.400 42.097 42.510 -0.021 0.000 2.639 70 c HN 0.740 8.970 8.230 -0.000 0.000 0.592 71 S N 2.822 118.521 115.700 -0.002 0.000 2.750 71 S HA 0.367 4.837 4.470 0.000 0.000 0.276 71 S C -0.670 173.933 174.600 0.006 0.000 1.165 71 S CA -0.692 57.507 58.200 -0.002 0.000 1.047 71 S CB 0.422 63.620 63.200 -0.004 0.000 1.056 71 S HN 0.839 9.149 8.310 -0.000 0.000 0.481 72 N N 2.015 120.719 118.700 0.008 0.000 2.705 72 N HA -0.203 4.537 4.740 0.000 0.000 0.255 72 N C 1.094 176.617 175.510 0.022 0.000 1.008 72 N CA 1.521 54.579 53.050 0.013 0.000 0.742 72 N CB -1.583 36.910 38.487 0.010 0.000 0.906 72 N HN 1.977 10.357 8.380 -0.000 0.000 0.541 73 G N -1.246 107.574 108.800 0.033 0.000 2.184 73 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 73 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 73 G C -0.449 174.479 174.900 0.046 0.000 0.975 73 G CA 0.695 45.826 45.100 0.051 0.000 0.642 73 G HN 0.555 8.845 8.290 -0.000 0.000 0.536 74 D N -0.600 119.818 120.400 0.031 0.000 2.498 74 D HA 0.519 5.159 4.640 0.000 0.000 0.247 74 D C -0.122 176.190 176.300 0.020 0.000 1.070 74 D CA -0.358 53.657 54.000 0.026 0.000 0.842 74 D CB 1.536 42.346 40.800 0.017 0.000 1.361 74 D HN 0.193 8.563 8.370 -0.000 0.000 0.484 75 c N 3.261 121.875 118.600 0.022 0.000 2.349 75 c HA 0.466 5.036 4.570 0.000 0.000 0.348 75 c C -0.373 173.722 174.090 0.007 0.000 1.223 75 c CA -0.506 55.832 56.329 0.014 0.000 1.746 75 c CB -1.640 40.886 42.510 0.027 0.000 2.360 75 c HN 0.338 8.568 8.230 -0.000 0.000 0.533 76 I N 9.463 130.031 120.570 -0.003 0.000 2.312 76 I HA 0.351 4.521 4.170 0.000 0.000 0.290 76 I C -1.834 174.273 176.117 -0.016 0.000 1.008 76 I CA -2.209 59.086 61.300 -0.007 0.000 1.226 76 I CB 1.063 39.059 38.000 -0.008 0.000 1.371 76 I HN 0.501 8.711 8.210 -0.000 0.000 0.468 77 P HA 0.082 4.502 4.420 -0.000 0.000 0.265 77 P C -0.494 176.777 177.300 -0.049 0.000 1.187 77 P CA 0.032 63.107 63.100 -0.040 0.000 0.766 77 P CB 0.566 32.242 31.700 -0.041 0.000 0.820 78 K N 1.723 122.080 120.400 -0.071 0.000 2.642 78 K HA 0.297 4.617 4.320 0.000 0.000 0.273 78 K C 0.842 177.382 176.600 -0.100 0.000 1.029 78 K CA -0.624 55.623 56.287 -0.066 0.000 1.071 78 K CB 0.534 33.001 32.500 -0.055 0.000 1.451 78 K HN 0.295 8.545 8.250 -0.000 0.000 0.559 79 E N 1.242 121.397 120.200 -0.076 0.000 2.444 79 E HA 0.012 4.362 4.350 0.000 0.000 0.191 79 E C -0.085 176.456 176.600 -0.099 0.000 1.041 79 E CA 0.233 56.591 56.400 -0.070 0.000 0.883 79 E CB 0.473 30.168 29.700 -0.010 0.000 1.024 79 E HN 0.606 8.966 8.360 -0.000 0.000 0.470 80 T N -2.233 112.223 114.554 -0.164 0.000 2.932 80 T HA 0.604 4.954 4.350 0.000 0.000 0.289 80 T C -0.513 174.021 174.700 -0.277 0.000 1.039 80 T CA -0.654 61.388 62.100 -0.097 0.000 1.024 80 T CB 1.419 70.291 68.868 0.007 0.000 1.090 80 T HN -0.117 8.123 8.240 -0.000 0.000 0.496 81 Y N -0.544 119.803 120.300 0.078 0.000 2.536 81 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 81 Y C 0.340 176.305 175.900 0.108 0.000 1.000 81 Y CA -1.058 57.095 58.100 0.090 0.000 1.051 81 Y CB 2.332 40.812 38.460 0.032 0.000 1.259 81 Y HN 0.713 8.993 8.280 -0.000 0.000 0.468 82 E N 0.509 120.888 120.200 0.298 0.000 2.317 82 E HA 0.478 4.828 4.350 0.000 0.000 0.270 82 E C -1.493 175.155 176.600 0.081 0.000 0.885 82 E CA -1.091 55.448 56.400 0.231 0.000 0.760 82 E CB 2.962 32.895 29.700 0.388 0.000 1.227 82 E HN 0.268 8.628 8.360 -0.000 0.000 0.434 83 V N 2.159 122.108 119.914 0.060 0.000 2.521 83 V HA 0.078 4.198 4.120 0.000 0.000 0.286 83 V C 0.344 176.405 176.094 -0.056 0.000 1.034 83 V CA -0.062 62.207 62.300 -0.051 0.000 1.045 83 V CB -0.137 31.668 31.823 -0.030 0.000 0.974 83 V HN 0.825 9.015 8.190 -0.000 0.000 0.480 84 c N 4.989 123.451 118.600 -0.230 0.000 3.080 84 c HA 0.866 5.436 4.570 0.000 0.000 0.307 84 c C -1.218 172.726 174.090 -0.244 0.000 1.311 84 c CA -1.082 55.163 56.329 -0.141 0.000 1.533 84 c CB 1.474 43.787 42.510 -0.329 0.000 1.970 84 c HN 0.713 8.943 8.230 -0.000 0.000 0.467 85 Y N 0.157 120.469 120.300 0.020 0.000 2.492 85 Y HA 0.632 5.182 4.550 0.000 0.000 0.346 85 Y C 0.226 176.117 175.900 -0.013 0.000 0.997 85 Y CA -0.644 57.479 58.100 0.039 0.000 1.025 85 Y CB 1.350 39.834 38.460 0.041 0.000 1.263 85 Y HN 0.896 9.176 8.280 -0.000 0.000 0.454 86 R N 3.958 124.529 120.500 0.117 0.000 2.265 86 R HA 0.459 4.799 4.340 0.000 0.000 0.314 86 R C -0.940 175.379 176.300 0.031 0.000 1.053 86 R CA -0.509 55.600 56.100 0.016 0.000 0.931 86 R CB 0.482 30.750 30.300 -0.054 0.000 1.024 86 R HN 0.689 8.959 8.270 -0.000 0.000 0.457 87 R N 3.329 123.805 120.500 -0.040 0.000 2.711 87 R HA 0.412 4.752 4.340 0.000 0.000 0.284 87 R C -0.557 175.643 176.300 -0.167 0.000 0.968 87 R CA -1.069 54.985 56.100 -0.076 0.000 0.924 87 R CB 1.416 31.659 30.300 -0.096 0.000 1.162 87 R HN 0.675 8.945 8.270 -0.000 0.000 0.465 88 N N 0.175 118.793 118.700 -0.136 0.000 2.518 88 N HA 0.225 4.965 4.740 0.000 0.000 0.284 88 N C 0.914 176.334 175.510 -0.150 0.000 1.230 88 N CA -0.536 52.391 53.050 -0.205 0.000 0.941 88 N CB 0.723 39.167 38.487 -0.072 0.000 1.219 88 N HN 0.560 8.940 8.380 -0.000 0.000 0.560 89 W N 0.654 121.961 121.300 0.012 0.000 2.325 89 W HA -0.054 4.606 4.660 0.000 0.000 0.299 89 W C 2.332 178.855 176.519 0.007 0.000 1.215 89 W CA 0.352 57.702 57.345 0.009 0.000 1.244 89 W CB -0.017 29.449 29.460 0.010 0.000 1.140 89 W HN 0.506 8.686 8.180 -0.000 0.000 0.523 90 R N 0.801 121.433 120.500 0.221 0.000 2.127 90 R HA -0.181 4.159 4.340 0.000 0.000 0.238 90 R C 1.279 177.635 176.300 0.093 0.000 1.134 90 R CA 1.890 58.072 56.100 0.137 0.000 0.975 90 R CB -0.435 29.924 30.300 0.099 0.000 0.865 90 R HN 0.123 8.393 8.270 -0.000 0.000 0.447 91 D N -0.081 120.358 120.400 0.064 0.000 2.348 91 D HA -0.083 4.557 4.640 0.000 0.000 0.216 91 D C 1.009 177.321 176.300 0.021 0.000 0.970 91 D CA 0.804 54.819 54.000 0.024 0.000 0.889 91 D CB 0.280 41.075 40.800 -0.008 0.000 0.912 91 D HN 0.112 8.482 8.370 -0.000 0.000 0.524 92 K N 0.644 121.083 120.400 0.064 0.000 2.355 92 K HA 0.080 4.400 4.320 0.000 0.000 0.198 92 K C 0.839 177.458 176.600 0.033 0.000 1.039 92 K CA 0.032 56.355 56.287 0.061 0.000 1.075 92 K CB 0.916 33.505 32.500 0.148 0.000 0.870 92 K HN 0.271 8.521 8.250 -0.000 0.000 0.540 93 K N 1.216 121.642 120.400 0.042 0.000 2.090 93 K HA 0.244 4.564 4.320 0.000 0.000 0.249 93 K C -0.246 176.318 176.600 -0.060 0.000 0.995 93 K CA -0.637 55.660 56.287 0.017 0.000 0.914 93 K CB 0.699 33.238 32.500 0.065 0.000 1.057 93 K HN -0.216 8.034 8.250 -0.000 0.000 0.462 94 N N -0.025 118.628 118.700 -0.078 0.000 6.746 94 N HA -0.224 4.516 4.740 0.000 0.000 0.415 94 N C -1.129 174.180 175.510 -0.334 0.000 0.941 94 N CA 0.690 53.647 53.050 -0.155 0.000 1.510 94 N CB -0.752 37.618 38.487 -0.196 0.000 0.796 94 N HN 0.826 9.206 8.380 -0.000 0.000 0.371 95 H N -0.035 118.828 119.070 -0.344 0.000 2.538 95 H HA 0.178 4.734 4.556 0.000 0.000 0.239 95 H C -0.158 175.060 175.328 -0.183 0.000 1.401 95 H CA -0.099 55.837 56.048 -0.186 0.000 1.499 95 H CB -0.055 29.661 29.762 -0.077 0.000 1.624 95 H HN 0.538 8.818 8.280 -0.000 0.000 0.524 96 H N -0.395 118.776 119.070 0.168 0.000 2.539 96 H HA 0.154 4.710 4.556 0.000 0.000 0.269 96 H C 0.234 175.737 175.328 0.291 0.000 0.980 96 H CA 0.443 56.611 56.048 0.199 0.000 1.152 96 H CB 0.635 30.487 29.762 0.151 0.000 1.407 96 H HN 0.448 8.728 8.280 -0.000 0.000 0.564 97 H N 0.465 119.604 119.070 0.114 0.000 2.622 97 H HA 0.270 4.826 4.556 0.000 0.000 0.363 97 H C -0.382 174.917 175.328 -0.048 0.000 1.151 97 H CA -0.921 55.094 56.048 -0.055 0.000 1.184 97 H CB 1.979 31.689 29.762 -0.088 0.000 1.643 97 H HN 0.391 8.671 8.280 -0.000 0.000 0.531 98 H N 0.336 119.267 119.070 -0.231 0.000 2.981 98 H HA 0.343 4.899 4.556 0.000 0.000 0.327 98 H C -1.548 173.387 175.328 -0.655 0.000 1.342 98 H CA -0.882 54.991 56.048 -0.291 0.000 1.123 98 H CB 1.788 31.421 29.762 -0.215 0.000 1.851 98 H HN 0.689 8.969 8.280 -0.000 0.000 0.531 99 H N 0.089 119.077 119.070 -0.136 0.000 2.806 99 H HA 0.439 4.995 4.556 0.000 0.000 0.367 99 H C -0.279 174.936 175.328 -0.189 0.000 1.136 99 H CA -0.556 55.386 56.048 -0.177 0.000 1.178 99 H CB 1.692 31.423 29.762 -0.052 0.000 1.718 99 H HN 0.507 8.787 8.280 -0.000 0.000 0.540 100 H N 0.000 119.181 119.070 0.184 0.000 2.539 100 H HA 0.000 4.556 4.556 0.000 0.000 0.296 100 H CA 0.000 56.128 56.048 0.134 0.000 1.023 100 H CB 0.000 29.827 29.762 0.108 0.000 1.292 100 H HN 0.000 8.280 8.280 -0.000 0.000 0.496