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 2cxj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAETLTELE AAIETVVSTF FTFAGREGRK GSLNINEFKE LATQQLPHLL DATA SEQUENCE KDVGSLDEKM KTLDVNQDSE LRFSEYWRLI GELAKEVRKE KALGIRKK 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 1.151 123.972 122.820 0.002 0.000 2.322 2 A HA 0.294 4.616 4.320 0.003 0.000 0.327 2 A C -0.013 177.573 177.584 0.003 0.000 1.134 2 A CA -0.470 51.569 52.037 0.003 0.000 0.831 2 A CB 0.961 19.963 19.000 0.003 0.000 1.288 2 A HN 0.183 8.334 8.150 0.002 0.000 0.472 3 A N 1.997 124.820 122.820 0.005 0.000 3.004 3 A HA 0.036 4.359 4.320 0.004 0.000 0.286 3 A C -0.388 177.200 177.584 0.006 0.000 1.632 3 A CA -0.500 51.540 52.037 0.005 0.000 1.339 3 A CB -1.417 17.587 19.000 0.007 0.000 1.136 3 A HN 0.415 8.568 8.150 0.005 0.000 0.577 4 E N 3.255 123.458 120.200 0.005 0.000 2.002 4 E HA -0.214 4.140 4.350 0.007 0.000 0.196 4 E C 0.434 177.038 176.600 0.007 0.000 0.974 4 E CA 0.524 56.928 56.400 0.006 0.000 0.853 4 E CB -0.154 29.549 29.700 0.005 0.000 0.808 4 E HN 0.020 8.340 8.360 0.004 0.042 0.492 5 T N -0.017 114.541 114.554 0.006 0.000 2.994 5 T HA 0.051 4.406 4.350 0.008 0.000 0.322 5 T C -0.479 174.222 174.700 0.002 0.000 1.199 5 T CA -0.708 61.396 62.100 0.006 0.000 0.945 5 T CB 0.827 69.698 68.868 0.005 0.000 1.754 5 T HN -0.153 8.090 8.240 0.005 0.000 0.571 6 L N 2.526 123.748 121.223 -0.002 0.000 2.485 6 L HA -0.055 4.280 4.340 -0.009 0.000 0.279 6 L C 0.218 177.084 176.870 -0.007 0.000 1.124 6 L CA 0.444 55.279 54.840 -0.008 0.000 0.888 6 L CB -0.792 41.258 42.059 -0.015 0.000 1.217 6 L HN 0.115 8.345 8.230 -0.001 0.000 0.464 7 T N 5.617 120.167 114.554 -0.007 0.000 2.732 7 T HA 0.079 4.426 4.350 -0.005 0.000 0.287 7 T C 1.043 175.738 174.700 -0.009 0.000 0.993 7 T CA -0.953 61.143 62.100 -0.006 0.000 0.966 7 T CB 1.151 70.017 68.868 -0.004 0.000 1.047 7 T HN -0.160 8.076 8.240 -0.006 0.000 0.527 8 E N 1.317 121.512 120.200 -0.008 0.000 2.253 8 E HA -0.344 3.999 4.350 -0.011 0.000 0.202 8 E C 2.318 178.910 176.600 -0.014 0.000 1.014 8 E CA 3.041 59.435 56.400 -0.010 0.000 0.823 8 E CB -1.370 28.325 29.700 -0.008 0.000 0.736 8 E HN 0.505 8.861 8.360 -0.006 0.000 0.478 9 L N -2.700 118.515 121.223 -0.013 0.000 2.187 9 L HA -0.332 3.998 4.340 -0.017 0.000 0.213 9 L C 1.988 178.843 176.870 -0.025 0.000 1.100 9 L CA 2.105 56.935 54.840 -0.016 0.000 0.765 9 L CB -1.310 40.742 42.059 -0.011 0.000 0.904 9 L HN -0.283 7.900 8.230 -0.010 0.041 0.437 10 E N -1.258 118.926 120.200 -0.026 0.000 2.118 10 E HA -0.400 3.921 4.350 -0.048 0.000 0.195 10 E C 2.030 178.605 176.600 -0.041 0.000 0.992 10 E CA 2.778 59.155 56.400 -0.039 0.000 0.804 10 E CB -1.155 28.523 29.700 -0.036 0.000 0.741 10 E HN 0.637 8.828 8.360 -0.021 0.156 0.458 11 A N -1.594 121.208 122.820 -0.031 0.000 1.978 11 A HA -0.229 4.074 4.320 -0.029 0.000 0.220 11 A C 2.241 179.803 177.584 -0.036 0.000 1.170 11 A CA 2.498 54.517 52.037 -0.029 0.000 0.636 11 A CB -0.974 18.013 19.000 -0.022 0.000 0.810 11 A HN -0.193 7.835 8.150 -0.025 0.107 0.448 12 A N -2.036 120.762 122.820 -0.037 0.000 2.014 12 A HA -0.184 4.111 4.320 -0.043 0.000 0.218 12 A C 0.949 178.496 177.584 -0.062 0.000 1.163 12 A CA 1.997 54.007 52.037 -0.044 0.000 0.652 12 A CB -0.551 18.428 19.000 -0.035 0.000 0.808 12 A HN 0.026 8.002 8.150 -0.032 0.155 0.449 13 I N -1.651 118.880 120.570 -0.064 0.000 2.423 13 I HA -0.382 3.740 4.170 -0.080 0.000 0.254 13 I C 1.285 177.346 176.117 -0.093 0.000 1.151 13 I CA 2.212 63.462 61.300 -0.084 0.000 1.421 13 I CB -0.634 37.304 38.000 -0.104 0.000 1.079 13 I HN -0.173 7.840 8.210 -0.055 0.165 0.431 14 E N -1.520 118.637 120.200 -0.071 0.000 2.110 14 E HA -0.267 4.054 4.350 -0.048 0.000 0.193 14 E C 2.763 179.320 176.600 -0.072 0.000 0.988 14 E CA 3.135 59.501 56.400 -0.057 0.000 0.804 14 E CB -0.728 28.949 29.700 -0.038 0.000 0.745 14 E HN -0.546 7.627 8.360 -0.061 0.150 0.458 15 T N 3.139 117.642 114.554 -0.085 0.000 2.668 15 T HA -0.323 3.984 4.350 -0.073 0.000 0.262 15 T C 1.804 176.400 174.700 -0.173 0.000 1.045 15 T CA 4.222 66.264 62.100 -0.097 0.000 1.152 15 T CB -0.001 68.819 68.868 -0.080 0.000 0.864 15 T HN -0.404 7.683 8.240 -0.078 0.106 0.419 16 V N 2.436 122.201 119.914 -0.248 0.000 2.380 16 V HA -0.356 3.481 4.120 -0.473 0.000 0.251 16 V C 1.108 176.679 176.094 -0.871 0.000 1.063 16 V CA 3.507 65.493 62.300 -0.524 0.000 1.055 16 V CB -0.143 31.407 31.823 -0.456 0.000 0.657 16 V HN -0.631 7.449 8.190 -0.184 0.000 0.455 17 V N -2.618 117.057 119.914 -0.398 0.000 2.488 17 V HA -0.301 3.872 4.120 0.088 0.000 0.246 17 V C 0.263 176.342 176.094 -0.024 0.000 1.046 17 V CA 2.627 64.884 62.300 -0.071 0.000 1.053 17 V CB 0.010 31.892 31.823 0.098 0.000 0.679 17 V HN -0.023 7.905 8.190 -0.244 0.116 0.458 18 S N -1.963 113.701 115.700 -0.061 0.000 2.527 18 S HA -0.073 4.406 4.470 0.015 0.000 0.222 18 S C 0.806 175.395 174.600 -0.018 0.000 0.985 18 S CA 2.300 60.489 58.200 -0.018 0.000 0.921 18 S CB 0.383 63.573 63.200 -0.018 0.000 0.772 18 S HN -0.122 7.943 8.310 -0.094 0.189 0.529 19 T N 1.605 116.119 114.554 -0.065 0.000 3.266 19 T HA -0.139 4.219 4.350 0.014 0.000 0.215 19 T C 0.970 175.730 174.700 0.099 0.000 0.957 19 T CA 1.884 63.978 62.100 -0.010 0.000 1.730 19 T CB 0.089 68.929 68.868 -0.047 0.000 1.427 19 T HN 0.012 7.933 8.240 -0.150 0.229 0.445 20 F N 1.723 121.633 119.950 -0.066 0.000 2.234 20 F HA -0.085 4.523 4.527 0.135 0.000 0.296 20 F C 1.069 177.083 175.800 0.357 0.000 1.089 20 F CA 1.161 59.235 58.000 0.124 0.000 1.343 20 F CB 0.887 39.941 39.000 0.090 0.000 1.040 20 F HN -0.493 7.832 8.300 0.042 0.000 0.498 21 F N -2.847 116.979 119.950 -0.206 0.000 2.494 21 F HA -0.197 3.881 4.527 -0.748 0.000 0.298 21 F C 1.717 177.352 175.800 -0.275 0.000 1.106 21 F CA 0.052 57.823 58.000 -0.382 0.000 1.452 21 F CB -2.004 36.901 39.000 -0.159 0.000 1.085 21 F HN -0.495 7.771 8.300 -0.057 0.000 0.569 22 T N -1.585 113.009 114.554 0.067 0.000 3.025 22 T HA -0.329 4.043 4.350 0.036 0.000 0.270 22 T C 1.375 176.112 174.700 0.063 0.000 1.126 22 T CA 2.737 64.870 62.100 0.054 0.000 1.105 22 T CB -0.556 68.357 68.868 0.074 0.000 0.884 22 T HN -0.556 7.683 8.240 0.095 0.058 0.522 23 F N 2.271 122.185 119.950 -0.059 0.000 2.494 23 F HA 0.105 4.792 4.527 -0.002 -0.162 0.298 23 F C 0.728 176.496 175.800 -0.052 0.000 1.106 23 F CA -0.746 57.224 58.000 -0.050 0.000 1.452 23 F CB -1.512 37.446 39.000 -0.070 0.000 1.085 23 F HN -0.176 8.008 8.300 0.092 0.172 0.569 24 A N 1.753 124.372 122.820 -0.336 0.000 1.915 24 A HA -0.495 3.514 4.320 -0.519 0.000 0.220 24 A C 1.435 178.965 177.584 -0.090 0.000 1.198 24 A CA 3.302 55.147 52.037 -0.319 0.000 0.647 24 A CB -1.184 17.668 19.000 -0.247 0.000 0.825 24 A HN 0.056 7.829 8.150 -0.339 0.173 0.456 25 G N -2.663 106.127 108.800 -0.017 0.000 2.626 25 G HA2 -0.444 3.513 3.960 -0.006 0.000 0.224 25 G HA3 -0.444 3.538 3.960 0.036 0.000 0.224 25 G C 1.111 176.041 174.900 0.048 0.000 1.095 25 G CA 1.867 46.978 45.100 0.018 0.000 0.738 25 G HN -0.543 7.736 8.290 -0.020 -0.001 0.600 26 R N -1.027 119.543 120.500 0.118 0.000 2.113 26 R HA -0.346 4.063 4.340 0.114 0.000 0.244 26 R C 1.477 177.820 176.300 0.073 0.000 1.142 26 R CA 1.628 57.811 56.100 0.139 0.000 0.953 26 R CB -0.272 30.195 30.300 0.278 0.000 0.860 26 R HN -0.075 8.135 8.270 0.170 0.162 0.438 27 E N -1.935 118.288 120.200 0.039 0.000 2.194 27 E HA 0.092 4.446 4.350 0.007 0.000 0.284 27 E C 0.917 177.501 176.600 -0.027 0.000 1.035 27 E CA -0.925 55.472 56.400 -0.005 0.000 0.836 27 E CB -0.448 29.228 29.700 -0.040 0.000 1.070 27 E HN -0.281 8.015 8.360 0.035 0.084 0.401 28 G N 4.884 113.669 108.800 -0.025 0.000 2.838 28 G HA2 -0.459 3.490 3.960 -0.019 0.000 0.215 28 G HA3 -0.459 3.483 3.960 -0.031 0.000 0.215 28 G C -0.156 174.715 174.900 -0.049 0.000 1.327 28 G CA 1.228 46.309 45.100 -0.031 0.000 0.802 28 G HN 0.264 8.543 8.290 -0.018 0.000 0.658 29 R N 0.973 121.431 120.500 -0.070 0.000 2.829 29 R HA -0.165 4.130 4.340 -0.074 0.000 0.267 29 R C 1.007 177.248 176.300 -0.097 0.000 0.985 29 R CA 0.739 56.785 56.100 -0.091 0.000 1.128 29 R CB 0.354 30.575 30.300 -0.132 0.000 1.010 29 R HN -0.276 7.952 8.270 -0.071 0.000 0.449 30 K N 2.876 123.220 120.400 -0.094 0.000 3.141 30 K HA 0.175 4.449 4.320 -0.078 0.000 0.248 30 K C -0.912 175.627 176.600 -0.102 0.000 1.282 30 K CA -0.667 55.571 56.287 -0.082 0.000 1.251 30 K CB -1.978 30.491 32.500 -0.053 0.000 1.533 30 K HN 0.339 8.535 8.250 -0.089 0.000 0.409 31 G N -0.960 107.741 108.800 -0.165 0.000 2.726 31 G HA2 -0.002 3.887 3.960 -0.118 0.000 0.221 31 G HA3 -0.002 3.621 3.960 -0.561 0.000 0.221 31 G C -1.725 173.182 174.900 0.011 0.000 1.327 31 G CA 0.048 45.008 45.100 -0.232 0.000 0.884 31 G HN -0.527 7.573 8.290 -0.174 0.086 0.581 32 S N -2.520 113.131 115.700 -0.082 0.000 2.720 32 S HA 0.059 4.537 4.470 -0.128 -0.085 0.287 32 S C -1.785 172.707 174.600 -0.181 0.000 1.168 32 S CA -1.405 56.757 58.200 -0.064 0.000 0.832 32 S CB 2.602 65.875 63.200 0.122 0.000 1.166 32 S HN -0.750 7.443 8.310 -0.196 0.000 0.493 33 L N -1.609 119.435 121.223 -0.298 0.000 2.375 33 L HA 0.377 4.478 4.340 -0.399 0.000 0.268 33 L C -1.503 175.171 176.870 -0.326 0.000 1.058 33 L CA -1.168 53.382 54.840 -0.484 0.000 0.803 33 L CB 2.824 44.361 42.059 -0.870 0.000 1.212 33 L HN -0.322 7.612 8.230 -0.322 0.103 0.451 34 N N 2.081 120.683 118.700 -0.164 0.000 2.014 34 N HA 0.187 5.111 4.740 0.032 -0.165 0.135 34 N C -0.905 174.872 175.510 0.444 0.000 1.468 34 N CA 0.034 53.158 53.050 0.124 0.000 1.088 34 N CB 2.049 40.621 38.487 0.140 0.000 1.197 34 N HN 0.317 8.580 8.380 -0.195 0.000 0.312 35 I N -7.790 113.055 120.570 0.458 0.000 3.578 35 I HA 0.239 4.846 4.170 0.728 0.000 0.321 35 I C -0.629 175.616 176.117 0.213 0.000 1.510 35 I CA -1.934 59.604 61.300 0.398 0.000 1.002 35 I CB -0.480 37.562 38.000 0.070 0.000 1.427 35 I HN -0.132 8.278 8.210 0.333 0.000 0.575 36 N N 2.026 120.826 118.700 0.168 0.000 2.178 36 N HA -0.240 4.511 4.740 0.019 0.000 0.189 36 N C 1.811 177.149 175.510 -0.287 0.000 1.048 36 N CA 2.880 55.918 53.050 -0.019 0.000 0.855 36 N CB 0.106 38.634 38.487 0.069 0.000 1.028 36 N HN -0.040 8.626 8.380 0.477 0.000 0.441 37 E N 0.887 120.567 120.200 -0.868 0.000 2.347 37 E HA -0.258 3.885 4.350 -0.345 0.000 0.196 37 E C 2.362 178.590 176.600 -0.620 0.000 1.008 37 E CA 2.272 58.189 56.400 -0.806 0.000 0.852 37 E CB -0.317 28.952 29.700 -0.719 0.000 0.783 37 E HN 0.269 7.983 8.360 -1.076 0.000 0.505 38 F N 2.082 121.483 119.950 -0.915 0.000 2.192 38 F HA -0.314 4.660 4.527 0.744 0.000 0.301 38 F C 0.780 176.587 175.800 0.011 0.000 1.079 38 F CA 2.477 60.563 58.000 0.145 0.000 1.303 38 F CB -0.438 38.833 39.000 0.452 0.000 1.024 38 F HN 0.116 7.623 8.300 -1.383 -0.037 0.494 39 K N -3.451 117.060 120.400 0.186 0.000 2.442 39 K HA -0.337 4.096 4.320 0.189 0.000 0.198 39 K C 1.063 177.686 176.600 0.039 0.000 1.044 39 K CA 2.195 58.553 56.287 0.118 0.000 0.948 39 K CB -0.607 31.921 32.500 0.046 0.000 0.762 39 K HN -0.388 7.758 8.250 0.058 0.139 0.472 40 E N -1.592 118.596 120.200 -0.019 0.000 2.502 40 E HA -0.077 4.252 4.350 -0.035 0.000 0.194 40 E C 1.337 177.866 176.600 -0.117 0.000 1.062 40 E CA 1.224 57.592 56.400 -0.054 0.000 0.867 40 E CB -0.769 28.901 29.700 -0.050 0.000 0.888 40 E HN 0.158 8.271 8.360 -0.041 0.222 0.510 41 L N 1.010 122.135 121.223 -0.163 0.000 2.038 41 L HA -0.140 3.963 4.340 -0.394 0.000 0.205 41 L C 1.674 178.483 176.870 -0.101 0.000 1.151 41 L CA 2.693 57.355 54.840 -0.296 0.000 0.799 41 L CB -1.284 40.436 42.059 -0.564 0.000 0.926 41 L HN 0.533 8.523 8.230 -0.054 0.207 0.457 42 A N -1.145 121.681 122.820 0.011 0.000 1.940 42 A HA -0.390 4.057 4.320 0.039 -0.103 0.221 42 A C 2.224 179.821 177.584 0.022 0.000 1.190 42 A CA 3.326 55.390 52.037 0.045 0.000 0.647 42 A CB -1.254 17.802 19.000 0.092 0.000 0.821 42 A HN 0.390 8.522 8.150 0.090 0.072 0.457 43 T N -4.078 110.484 114.554 0.014 0.000 2.622 43 T HA -0.424 3.932 4.350 0.011 0.000 0.266 43 T C 1.449 176.140 174.700 -0.015 0.000 1.047 43 T CA 2.809 64.911 62.100 0.003 0.000 1.159 43 T CB -0.522 68.347 68.868 0.000 0.000 0.863 43 T HN -0.026 8.217 8.240 0.026 0.012 0.422 44 Q N -1.240 118.538 119.800 -0.037 0.000 2.123 44 Q HA -0.021 4.291 4.340 -0.047 0.000 0.196 44 Q C 1.227 177.195 176.000 -0.054 0.000 0.958 44 Q CA 1.784 57.555 55.803 -0.053 0.000 0.841 44 Q CB 0.474 29.169 28.738 -0.071 0.000 0.915 44 Q HN -0.372 7.799 8.270 -0.048 0.070 0.455 45 Q N -2.900 116.882 119.800 -0.030 0.000 2.437 45 Q HA -0.201 4.168 4.340 0.048 0.000 0.210 45 Q C 1.387 177.458 176.000 0.118 0.000 0.972 45 Q CA 1.764 57.611 55.803 0.074 0.000 0.903 45 Q CB -0.179 28.604 28.738 0.075 0.000 0.967 45 Q HN 0.225 8.342 8.270 -0.055 0.120 0.486 46 L N 0.164 121.413 121.223 0.043 0.000 1.957 46 L HA -0.193 4.145 4.340 0.053 0.033 0.228 46 L C -1.166 175.735 176.870 0.051 0.000 1.086 46 L CA 3.010 57.876 54.840 0.043 0.000 0.796 46 L CB -1.475 40.596 42.059 0.019 0.000 0.900 46 L HN -0.073 7.933 8.230 0.015 0.234 0.439 47 P HA 0.030 4.465 4.420 0.025 0.000 0.266 47 P C -1.633 175.644 177.300 -0.038 0.000 1.586 47 P CA -0.429 62.671 63.100 0.000 0.000 1.088 47 P CB -1.186 30.499 31.700 -0.026 0.000 1.584 48 H N 4.182 123.242 119.070 -0.017 0.000 3.047 48 H HA 0.074 4.617 4.556 -0.022 0.000 0.253 48 H C 0.225 175.545 175.328 -0.014 0.000 1.587 48 H CA -0.450 55.587 56.048 -0.019 0.000 1.652 48 H CB 2.353 32.103 29.762 -0.020 0.000 1.618 48 H HN -0.185 8.158 8.280 0.155 0.029 0.956 49 L N -1.065 120.296 121.223 0.229 0.000 2.042 49 L HA 0.008 4.387 4.340 0.064 0.000 0.204 49 L C 2.132 179.054 176.870 0.087 0.000 1.130 49 L CA 1.104 56.013 54.840 0.114 0.000 0.779 49 L CB 0.287 42.410 42.059 0.107 0.000 0.918 49 L HN -0.043 8.473 8.230 0.477 0.000 0.450 50 L N -1.697 119.567 121.223 0.069 0.000 2.955 50 L HA 0.014 4.370 4.340 0.026 0.000 0.238 50 L C -1.140 175.736 176.870 0.011 0.000 1.359 50 L CA -1.135 53.720 54.840 0.025 0.000 1.214 50 L CB -1.607 40.452 42.059 0.001 0.000 1.600 50 L HN -0.210 8.068 8.230 0.081 0.000 0.442 51 K N 0.017 120.451 120.400 0.055 0.000 2.584 51 K HA -0.334 4.016 4.320 0.051 0.000 0.277 51 K C -0.197 176.407 176.600 0.007 0.000 0.960 51 K CA 1.152 57.470 56.287 0.051 0.000 0.975 51 K CB 0.413 32.961 32.500 0.079 0.000 0.885 51 K HN -0.743 7.463 8.250 0.084 0.094 0.515 52 D N 2.569 122.968 120.400 -0.002 0.000 2.394 52 D HA -0.045 4.592 4.640 -0.006 0.000 0.226 52 D C -0.399 175.909 176.300 0.013 0.000 0.990 52 D CA 1.066 55.064 54.000 -0.003 0.000 0.902 52 D CB 1.025 41.818 40.800 -0.012 0.000 1.038 52 D HN 0.332 8.705 8.370 0.005 0.000 0.499 53 V N -0.842 119.085 119.914 0.022 0.000 3.976 53 V HA -0.142 3.995 4.120 0.029 0.000 0.400 53 V C -1.620 174.492 176.094 0.030 0.000 0.616 53 V CA 0.300 62.615 62.300 0.026 0.000 1.777 53 V CB -0.401 31.434 31.823 0.020 0.000 2.213 53 V HN -0.233 7.972 8.190 0.026 0.000 0.490 54 G N 3.412 112.234 108.800 0.037 0.000 2.576 54 G HA2 -0.278 3.713 3.960 0.051 0.000 0.291 54 G HA3 -0.278 3.712 3.960 0.051 0.000 0.291 54 G C -0.666 174.257 174.900 0.038 0.000 0.782 54 G CA 0.730 45.857 45.100 0.045 0.000 1.886 54 G HN 0.097 8.410 8.290 0.039 0.000 0.493 55 S N 3.004 118.724 115.700 0.033 0.000 2.544 55 S HA -0.188 4.296 4.470 0.023 0.000 0.290 55 S C 1.583 176.200 174.600 0.028 0.000 1.276 55 S CA -0.293 57.922 58.200 0.027 0.000 1.075 55 S CB 0.657 63.870 63.200 0.023 0.000 0.849 55 S HN -0.474 7.848 8.310 0.034 0.009 0.494 56 L N 6.960 128.197 121.223 0.023 0.000 1.976 56 L HA -0.459 3.896 4.340 0.026 0.000 0.223 56 L C 1.467 178.349 176.870 0.020 0.000 1.081 56 L CA 3.814 58.667 54.840 0.022 0.000 0.784 56 L CB -0.275 41.794 42.059 0.017 0.000 0.896 56 L HN 0.393 8.635 8.230 0.020 0.000 0.438 57 D N -4.347 116.063 120.400 0.016 0.000 2.116 57 D HA -0.398 4.248 4.640 0.010 0.000 0.193 57 D C 1.785 178.093 176.300 0.013 0.000 0.998 57 D CA 3.068 57.076 54.000 0.012 0.000 0.836 57 D CB -0.899 39.907 40.800 0.010 0.000 0.951 57 D HN 0.263 8.642 8.370 0.015 0.000 0.449 58 E N 0.160 120.370 120.200 0.018 0.000 2.097 58 E HA -0.433 3.926 4.350 0.015 0.000 0.196 58 E C 2.206 178.820 176.600 0.023 0.000 1.000 58 E CA 2.826 59.239 56.400 0.021 0.000 0.804 58 E CB -0.206 29.512 29.700 0.029 0.000 0.740 58 E HN -0.101 8.270 8.360 0.019 0.000 0.454 59 K N -3.753 116.667 120.400 0.033 0.000 2.209 59 K HA -0.266 4.093 4.320 0.065 0.000 0.204 59 K C 1.803 178.412 176.600 0.015 0.000 1.048 59 K CA 2.625 58.939 56.287 0.045 0.000 0.940 59 K CB -0.165 32.370 32.500 0.058 0.000 0.729 59 K HN 0.492 8.555 8.250 0.033 0.206 0.451 60 M N -1.977 117.627 119.600 0.006 0.000 2.191 60 M HA -0.132 4.346 4.480 -0.005 0.000 0.262 60 M C 1.465 177.753 176.300 -0.022 0.000 1.083 60 M CA 1.671 56.968 55.300 -0.005 0.000 1.154 60 M CB 0.127 32.728 32.600 0.002 0.000 1.344 60 M HN -0.235 7.873 8.290 0.012 0.189 0.431 61 K N -1.188 119.203 120.400 -0.016 0.000 2.002 61 K HA -0.229 4.080 4.320 -0.018 0.000 0.209 61 K C 2.788 179.363 176.600 -0.043 0.000 1.048 61 K CA 2.978 59.253 56.287 -0.020 0.000 0.930 61 K CB -0.625 31.870 32.500 -0.008 0.000 0.714 61 K HN 0.222 8.469 8.250 -0.006 0.000 0.438 62 T N 2.531 117.056 114.554 -0.048 0.000 2.792 62 T HA -0.440 3.879 4.350 -0.052 0.000 0.268 62 T C 1.555 176.136 174.700 -0.198 0.000 1.059 62 T CA 3.468 65.515 62.100 -0.088 0.000 1.136 62 T CB -0.313 68.518 68.868 -0.061 0.000 0.846 62 T HN -0.121 8.103 8.240 -0.026 0.000 0.489 63 L N 0.428 121.532 121.223 -0.199 0.000 1.963 63 L HA -0.511 3.580 4.340 -0.415 0.000 0.220 63 L C 1.386 178.171 176.870 -0.143 0.000 1.076 63 L CA 4.347 59.051 54.840 -0.227 0.000 0.772 63 L CB -0.568 41.426 42.059 -0.108 0.000 0.892 63 L HN -0.678 7.336 8.230 -0.134 0.135 0.435 64 D N -1.914 118.443 120.400 -0.072 0.000 2.116 64 D HA -0.352 4.277 4.640 -0.018 0.000 0.193 64 D C 2.868 179.154 176.300 -0.024 0.000 0.998 64 D CA 3.529 57.510 54.000 -0.031 0.000 0.836 64 D CB -0.080 40.711 40.800 -0.015 0.000 0.951 64 D HN -0.616 7.717 8.370 -0.063 0.000 0.449 65 V N 0.689 120.582 119.914 -0.036 0.000 2.214 65 V HA -0.455 3.673 4.120 0.014 0.000 0.244 65 V C 0.890 176.986 176.094 0.003 0.000 1.045 65 V CA 3.898 66.194 62.300 -0.008 0.000 0.993 65 V CB 0.081 31.900 31.823 -0.007 0.000 0.633 65 V HN -0.657 7.437 8.190 -0.050 0.066 0.449 66 N N -2.837 115.832 118.700 -0.051 0.000 2.509 66 N HA -0.063 4.721 4.740 0.073 0.000 0.239 66 N C 1.070 176.549 175.510 -0.052 0.000 1.215 66 N CA -0.153 52.892 53.050 -0.008 0.000 0.882 66 N CB -0.758 37.763 38.487 0.058 0.000 1.189 66 N HN 0.023 8.236 8.380 -0.114 0.098 0.490 67 Q N 1.201 120.979 119.800 -0.036 0.000 1.998 67 Q HA -0.394 3.988 4.340 -0.032 -0.061 0.209 67 Q C 0.404 176.407 176.000 0.004 0.000 1.002 67 Q CA 3.505 59.302 55.803 -0.010 0.000 0.858 67 Q CB -0.269 28.479 28.738 0.017 0.000 0.932 67 Q HN -0.763 7.297 8.270 -0.017 0.201 0.416 68 D N -1.155 119.239 120.400 -0.010 0.000 2.676 68 D HA 0.083 4.956 4.640 -0.125 -0.308 0.239 68 D C 0.080 176.270 176.300 -0.183 0.000 1.213 68 D CA -0.294 53.645 54.000 -0.103 0.000 0.835 68 D CB -1.545 39.193 40.800 -0.104 0.000 1.009 68 D HN -0.009 8.377 8.370 0.027 0.000 0.479 69 S N -1.627 114.028 115.700 -0.075 0.000 2.428 69 S HA -0.470 4.001 4.470 0.001 0.000 0.240 69 S C -0.794 173.485 174.600 -0.536 0.000 1.036 69 S CA 2.865 61.026 58.200 -0.065 0.000 1.009 69 S CB 0.361 63.809 63.200 0.413 0.000 0.803 69 S HN -0.172 7.957 8.310 0.016 0.191 0.486 70 E N -3.105 116.711 120.200 -0.639 0.000 2.244 70 E HA 0.119 3.835 4.350 -1.057 0.000 0.266 70 E C -2.125 174.164 176.600 -0.518 0.000 0.914 70 E CA -1.302 54.615 56.400 -0.805 0.000 0.794 70 E CB 2.070 31.286 29.700 -0.806 0.000 1.210 70 E HN -0.452 7.592 8.360 -0.471 0.033 0.414 71 L N 1.816 122.736 121.223 -0.506 0.000 2.434 71 L HA 0.273 4.320 4.340 -0.488 0.000 0.260 71 L C -1.602 174.706 176.870 -0.937 0.000 0.983 71 L CA -0.517 53.862 54.840 -0.769 0.000 0.820 71 L CB 3.505 44.922 42.059 -1.069 0.000 1.361 71 L HN 0.109 8.185 8.230 -0.257 0.000 0.410 72 R N 3.136 123.334 120.500 -0.503 0.000 2.287 72 R HA 0.163 4.293 4.340 -0.350 0.000 0.197 72 R C 0.527 176.689 176.300 -0.230 0.000 0.900 72 R CA -0.212 55.698 56.100 -0.316 0.000 1.052 72 R CB 0.672 30.896 30.300 -0.127 0.000 1.117 72 R HN 0.933 8.949 8.270 -0.255 0.101 0.568 73 F N 0.199 119.893 119.950 -0.426 0.000 2.384 73 F HA 0.128 4.520 4.527 -0.225 0.000 0.244 73 F C -0.275 175.315 175.800 -0.350 0.000 1.105 73 F CA 0.652 58.469 58.000 -0.304 0.000 1.005 73 F CB 0.312 39.184 39.000 -0.213 0.000 1.097 73 F HN 0.028 8.342 8.300 0.168 0.086 0.619 74 S N -2.546 112.238 115.700 -1.527 0.000 2.593 74 S HA 0.055 4.148 4.470 -0.628 0.000 0.235 74 S C 0.966 174.564 174.600 -1.670 0.000 1.059 74 S CA 0.834 58.381 58.200 -1.087 0.000 0.953 74 S CB 0.526 63.378 63.200 -0.580 0.000 0.897 74 S HN -0.245 6.011 8.310 -3.423 0.000 0.507 75 E N 3.200 122.135 120.200 -2.109 0.000 2.401 75 E HA -0.102 1.931 4.350 -3.862 0.000 0.203 75 E C 0.309 175.993 176.600 -1.526 0.000 1.229 75 E CA 0.635 55.711 56.400 -2.208 0.000 1.000 75 E CB -2.344 26.701 29.700 -1.091 0.000 1.052 75 E HN 0.663 7.520 8.360 -2.505 0.000 0.497 76 Y N 1.438 121.083 120.300 -1.091 0.000 2.373 76 Y HA -0.186 4.053 4.550 -0.518 0.000 0.293 76 Y C 1.829 177.504 175.900 -0.374 0.000 1.129 76 Y CA 1.167 58.932 58.100 -0.557 0.000 1.226 76 Y CB -0.370 37.904 38.460 -0.310 0.000 1.000 76 Y HN 0.078 7.623 8.280 -1.014 0.127 0.549 77 W N -2.107 119.219 121.300 0.044 0.000 2.359 77 W HA -0.366 4.310 4.660 0.027 0.000 0.275 77 W C 1.048 177.573 176.519 0.011 0.000 1.217 77 W CA 0.964 58.317 57.345 0.014 0.000 1.196 77 W CB -1.804 27.644 29.460 -0.019 0.000 1.129 77 W HN -0.631 7.226 8.180 -0.507 0.018 0.566 78 R N -1.619 118.858 120.500 -0.038 0.000 2.096 78 R HA -0.340 4.189 4.340 0.314 0.000 0.235 78 R C 2.316 178.656 176.300 0.067 0.000 1.127 78 R CA 1.851 58.001 56.100 0.083 0.000 0.968 78 R CB -0.519 29.701 30.300 -0.133 0.000 0.861 78 R HN -0.475 7.192 8.270 -0.720 0.171 0.440 79 L N -2.244 118.982 121.223 0.005 0.000 2.265 79 L HA -0.209 4.180 4.340 0.082 0.000 0.215 79 L C 1.952 178.917 176.870 0.159 0.000 1.117 79 L CA 1.932 56.827 54.840 0.090 0.000 0.782 79 L CB -0.810 41.334 42.059 0.141 0.000 0.914 79 L HN 0.310 8.380 8.230 -0.038 0.136 0.441 80 I N -0.517 120.141 120.570 0.147 0.000 2.113 80 I HA -0.493 3.746 4.170 0.114 0.000 0.242 80 I C 1.361 177.557 176.117 0.132 0.000 1.064 80 I CA 3.284 64.667 61.300 0.138 0.000 1.320 80 I CB -0.145 37.950 38.000 0.159 0.000 1.028 80 I HN -0.589 7.521 8.210 0.155 0.192 0.406 81 G N -5.132 103.755 108.800 0.146 0.000 2.920 81 G HA2 -0.093 3.933 3.960 0.111 0.000 0.208 81 G HA3 -0.093 3.946 3.960 0.133 0.000 0.208 81 G C 0.733 175.733 174.900 0.167 0.000 1.159 81 G CA 0.315 45.497 45.100 0.136 0.000 0.784 81 G HN -0.350 8.037 8.290 0.162 0.000 0.535 82 E N 2.136 122.463 120.200 0.212 0.000 2.024 82 E HA -0.131 4.394 4.350 0.292 0.000 0.190 82 E C 2.200 178.947 176.600 0.245 0.000 0.974 82 E CA 1.334 57.912 56.400 0.297 0.000 0.810 82 E CB -0.257 29.721 29.700 0.463 0.000 0.775 82 E HN -0.146 8.096 8.360 0.201 0.238 0.453 83 L N -1.165 120.195 121.223 0.228 0.000 2.270 83 L HA -0.342 4.060 4.340 0.102 0.000 0.217 83 L C 1.779 178.698 176.870 0.081 0.000 1.107 83 L CA 2.903 57.818 54.840 0.125 0.000 0.772 83 L CB -0.472 41.642 42.059 0.091 0.000 0.902 83 L HN -0.217 8.170 8.230 0.262 0.000 0.439 84 A N -2.240 120.635 122.820 0.092 0.000 1.968 84 A HA -0.244 4.103 4.320 0.044 0.000 0.217 84 A C 1.336 178.950 177.584 0.051 0.000 1.169 84 A CA 2.710 54.785 52.037 0.062 0.000 0.638 84 A CB -0.788 18.251 19.000 0.065 0.000 0.812 84 A HN -0.033 8.154 8.150 0.118 0.034 0.446 85 K N -2.504 117.941 120.400 0.075 0.000 2.242 85 K HA -0.403 3.947 4.320 0.050 0.000 0.206 85 K C 2.391 178.991 176.600 -0.001 0.000 1.045 85 K CA 3.405 59.723 56.287 0.052 0.000 0.930 85 K CB -0.520 32.029 32.500 0.082 0.000 0.726 85 K HN 0.285 8.468 8.250 0.112 0.135 0.462 86 E N -2.624 117.575 120.200 -0.002 0.000 2.060 86 E HA -0.126 4.180 4.350 -0.072 0.000 0.189 86 E C 1.988 178.569 176.600 -0.032 0.000 0.974 86 E CA 1.871 58.250 56.400 -0.035 0.000 0.808 86 E CB -0.192 29.494 29.700 -0.022 0.000 0.768 86 E HN -0.767 7.568 8.360 0.025 0.041 0.453 87 V N 0.651 120.560 119.914 -0.008 0.000 2.407 87 V HA -0.416 3.697 4.120 -0.011 0.000 0.248 87 V C 1.806 177.895 176.094 -0.009 0.000 1.055 87 V CA 2.991 65.287 62.300 -0.006 0.000 1.049 87 V CB -0.527 31.300 31.823 0.006 0.000 0.662 87 V HN -0.804 7.314 8.190 0.005 0.075 0.455 88 R N -0.931 119.567 120.500 -0.004 0.000 2.171 88 R HA -0.424 3.919 4.340 0.004 0.000 0.232 88 R C 2.730 179.021 176.300 -0.016 0.000 1.116 88 R CA 3.936 60.034 56.100 -0.003 0.000 0.901 88 R CB -0.209 30.094 30.300 0.004 0.000 0.850 88 R HN 0.632 8.789 8.270 0.004 0.114 0.431 89 K N -2.658 117.722 120.400 -0.033 0.000 2.147 89 K HA -0.229 4.074 4.320 -0.028 0.000 0.205 89 K C 1.802 178.380 176.600 -0.037 0.000 1.049 89 K CA 2.834 59.096 56.287 -0.041 0.000 0.936 89 K CB -1.065 31.390 32.500 -0.074 0.000 0.722 89 K HN 0.068 8.293 8.250 -0.041 0.000 0.446 90 E N -1.275 118.901 120.200 -0.040 0.000 2.472 90 E HA -0.172 4.160 4.350 -0.030 0.000 0.200 90 E C 1.831 178.422 176.600 -0.016 0.000 1.046 90 E CA 1.584 57.967 56.400 -0.029 0.000 0.871 90 E CB -0.868 28.814 29.700 -0.029 0.000 0.806 90 E HN -0.476 7.767 8.360 -0.045 0.090 0.533 91 K N -1.727 118.665 120.400 -0.013 0.000 2.026 91 K HA -0.262 4.055 4.320 -0.005 0.000 0.208 91 K C 1.780 178.376 176.600 -0.006 0.000 1.048 91 K CA 2.817 59.101 56.287 -0.006 0.000 0.929 91 K CB -0.423 32.075 32.500 -0.003 0.000 0.713 91 K HN -0.147 7.896 8.250 -0.015 0.198 0.439 92 A N -0.475 122.341 122.820 -0.007 0.000 1.850 92 A HA -0.063 4.255 4.320 -0.003 0.000 0.212 92 A C 2.143 179.724 177.584 -0.005 0.000 1.208 92 A CA 2.102 54.136 52.037 -0.005 0.000 0.609 92 A CB -0.472 18.525 19.000 -0.005 0.000 0.860 92 A HN -0.737 7.407 8.150 -0.010 0.000 0.448 93 L N -2.241 118.977 121.223 -0.008 0.000 2.189 93 L HA -0.357 3.981 4.340 -0.003 0.000 0.214 93 L C 1.217 178.085 176.870 -0.004 0.000 1.097 93 L CA 1.773 56.609 54.840 -0.006 0.000 0.764 93 L CB -0.018 42.035 42.059 -0.010 0.000 0.900 93 L HN -0.562 7.660 8.230 -0.012 0.000 0.436 94 G N -3.187 105.610 108.800 -0.006 0.000 2.517 94 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.222 94 G HA3 -0.296 3.701 3.960 -0.004 -0.039 0.222 94 G C 1.015 175.914 174.900 -0.002 0.000 1.109 94 G CA 1.413 46.511 45.100 -0.004 0.000 0.746 94 G HN -0.549 7.606 8.290 -0.008 0.130 0.576 95 I N -2.362 118.207 120.570 -0.001 0.000 2.928 95 I HA -0.129 4.040 4.170 -0.001 0.000 0.301 95 I C -0.520 175.597 176.117 0.000 0.000 1.049 95 I CA 0.118 61.418 61.300 -0.000 0.000 2.558 95 I CB -2.057 35.943 38.000 -0.000 0.000 1.646 95 I HN -0.140 7.908 8.210 -0.002 0.161 1.158 96 R N 0.961 121.461 120.500 0.000 0.000 2.200 96 R HA -0.214 4.127 4.340 0.002 0.000 0.234 96 R C 0.654 176.955 176.300 0.001 0.000 1.127 96 R CA 0.738 56.838 56.100 0.001 0.000 0.989 96 R CB -0.459 29.841 30.300 0.001 0.000 0.869 96 R HN 0.292 8.489 8.270 -0.000 0.073 0.459 97 K N -0.312 120.089 120.400 0.000 0.000 2.180 97 K HA 0.133 4.453 4.320 0.000 0.000 0.250 97 K C -0.245 176.356 176.600 0.001 0.000 1.135 97 K CA -0.951 55.337 56.287 0.000 0.000 1.037 97 K CB -2.204 30.297 32.500 0.000 0.000 1.624 97 K HN -0.035 8.172 8.250 0.000 0.042 0.382 98 K N 0.000 120.401 120.400 0.001 0.000 2.780 98 K HA 0.000 4.321 4.320 0.001 0.000 0.191 98 K CA 0.000 56.288 56.287 0.001 0.000 0.838 98 K CB 0.000 32.501 32.500 0.001 0.000 1.064 98 K HN 0.000 8.251 8.250 0.001 0.000 0.543