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 2ezy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTSQKHRDF VAEPMGEKPV GSLAGIGEVL GKKLEERGFD KAYVVLGQFL DATA SEQUENCE VLKKDEDLFR EWLKDTCGAN AKQSRDCFGC LREWCDAFL 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 4.472 4.480 -0.014 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 T N 1.666 116.207 114.554 -0.021 0.000 3.144 2 T HA 0.092 4.440 4.350 -0.004 0.000 0.249 2 T C -0.507 174.181 174.700 -0.020 0.000 1.089 2 T CA 0.205 62.297 62.100 -0.014 0.000 0.989 2 T CB 0.041 68.901 68.868 -0.014 0.000 0.992 2 T HN 0.215 8.437 8.240 -0.030 0.000 0.540 3 T N -0.351 114.178 114.554 -0.042 0.000 2.860 3 T HA -0.124 4.199 4.350 -0.045 0.000 0.299 3 T C -0.166 174.543 174.700 0.015 0.000 1.045 3 T CA -0.585 61.486 62.100 -0.048 0.000 1.071 3 T CB 0.683 69.454 68.868 -0.163 0.000 0.985 3 T HN -0.622 7.505 8.240 -0.056 0.080 0.537 4 S N 0.759 116.481 115.700 0.037 0.000 2.579 4 S HA -0.055 4.440 4.470 0.042 0.000 0.275 4 S C 1.193 175.849 174.600 0.095 0.000 1.345 4 S CA 0.114 58.348 58.200 0.057 0.000 1.031 4 S CB 0.747 63.978 63.200 0.051 0.000 0.892 4 S HN 0.045 8.372 8.310 0.028 0.000 0.529 5 Q N 3.551 123.400 119.800 0.081 0.000 2.297 5 Q HA -0.378 4.022 4.340 0.101 0.000 0.208 5 Q C 1.418 177.490 176.000 0.119 0.000 0.981 5 Q CA 3.201 59.060 55.803 0.094 0.000 0.876 5 Q CB -0.198 28.581 28.738 0.068 0.000 0.921 5 Q HN 0.689 8.996 8.270 0.062 0.000 0.446 6 K N -2.194 118.276 120.400 0.117 0.000 2.097 6 K HA -0.341 4.057 4.320 0.130 0.000 0.206 6 K C 1.874 178.581 176.600 0.180 0.000 1.049 6 K CA 3.401 59.768 56.287 0.133 0.000 0.933 6 K CB -0.657 31.902 32.500 0.098 0.000 0.717 6 K HN 0.296 8.559 8.250 0.097 0.045 0.442 7 H N 0.030 119.152 119.070 0.088 0.000 2.319 7 H HA -0.305 4.310 4.556 0.099 0.000 0.299 7 H C 2.114 177.537 175.328 0.158 0.000 1.092 7 H CA 3.841 59.952 56.048 0.104 0.000 1.302 7 H CB 0.087 29.884 29.762 0.059 0.000 1.373 7 H HN -0.235 8.082 8.280 0.242 0.108 0.497 8 R N -2.679 117.924 120.500 0.173 0.000 2.115 8 R HA -0.241 4.124 4.340 0.042 0.000 0.226 8 R C 1.883 178.229 176.300 0.077 0.000 1.100 8 R CA 2.804 58.963 56.100 0.099 0.000 0.980 8 R CB -0.213 30.169 30.300 0.136 0.000 0.875 8 R HN -0.391 8.036 8.270 0.262 0.000 0.445 9 D N -0.854 119.613 120.400 0.112 0.000 2.149 9 D HA -0.164 4.524 4.640 0.080 0.000 0.201 9 D C 2.165 178.553 176.300 0.147 0.000 0.972 9 D CA 2.713 56.779 54.000 0.111 0.000 0.835 9 D CB -0.177 40.690 40.800 0.113 0.000 0.966 9 D HN -0.281 8.064 8.370 0.130 0.104 0.476 10 F N 2.141 122.114 119.950 0.039 0.000 2.146 10 F HA -0.242 4.348 4.527 0.104 0.000 0.298 10 F C 1.194 177.116 175.800 0.204 0.000 1.096 10 F CA 3.216 61.267 58.000 0.086 0.000 1.275 10 F CB 0.772 39.787 39.000 0.023 0.000 1.008 10 F HN 0.231 8.594 8.300 0.285 0.108 0.480 11 V N -4.936 115.124 119.914 0.243 0.000 3.602 11 V HA 0.005 4.326 4.120 0.335 0.000 0.289 11 V C -0.674 175.446 176.094 0.043 0.000 1.265 11 V CA 0.580 62.983 62.300 0.173 0.000 1.202 11 V CB -1.507 30.333 31.823 0.028 0.000 1.012 11 V HN -0.390 7.904 8.190 0.175 0.000 0.431 12 A N -0.095 122.758 122.820 0.054 0.000 2.419 12 A HA 0.324 4.616 4.320 -0.046 0.000 0.233 12 A C -1.167 176.447 177.584 0.051 0.000 1.217 12 A CA 0.454 52.498 52.037 0.011 0.000 0.944 12 A CB 1.282 20.293 19.000 0.019 0.000 1.025 12 A HN -0.260 7.720 8.150 0.076 0.216 0.524 13 E N -2.523 117.746 120.200 0.116 0.000 2.392 13 E HA 0.346 4.817 4.350 0.202 0.000 0.279 13 E C -3.042 173.649 176.600 0.151 0.000 0.964 13 E CA -3.383 53.109 56.400 0.153 0.000 0.777 13 E CB -0.630 29.107 29.700 0.061 0.000 1.249 13 E HN -0.701 7.718 8.360 0.100 0.000 0.449 14 P HA -0.217 3.865 4.420 -0.562 0.000 0.269 14 P C -0.704 176.479 177.300 -0.195 0.000 1.200 14 P CA 0.482 63.483 63.100 -0.165 0.000 0.779 14 P CB 0.567 32.224 31.700 -0.072 0.000 0.841 15 M N -3.885 115.542 119.600 -0.288 0.000 2.501 15 M HA 0.010 4.268 4.480 -0.370 0.000 0.261 15 M C 1.212 177.453 176.300 -0.099 0.000 1.129 15 M CA 1.354 56.463 55.300 -0.319 0.000 1.126 15 M CB 0.704 33.026 32.600 -0.464 0.000 1.359 15 M HN -0.085 8.040 8.290 -0.275 0.000 0.471 16 G N 0.934 109.684 108.800 -0.082 0.000 2.627 16 G HA2 -0.403 3.536 3.960 -0.034 0.000 0.312 16 G HA3 -0.403 3.552 3.960 -0.008 0.000 0.312 16 G C -0.739 174.191 174.900 0.051 0.000 1.299 16 G CA 0.889 45.978 45.100 -0.019 0.000 0.989 16 G HN -0.147 8.038 8.290 -0.120 0.033 0.547 17 E N 2.821 123.066 120.200 0.075 0.000 2.499 17 E HA 0.040 4.552 4.350 0.270 0.000 0.207 17 E C -0.174 176.490 176.600 0.105 0.000 1.034 17 E CA -0.637 55.853 56.400 0.149 0.000 1.098 17 E CB -0.371 29.404 29.700 0.125 0.000 1.148 17 E HN 0.242 8.630 8.360 0.048 0.000 0.447 18 K N 1.732 122.184 120.400 0.087 0.000 2.380 18 K HA -0.001 4.357 4.320 0.063 0.000 0.267 18 K C -1.796 174.837 176.600 0.055 0.000 0.990 18 K CA -0.716 55.616 56.287 0.075 0.000 0.946 18 K CB -0.429 32.134 32.500 0.104 0.000 0.937 18 K HN -0.717 7.507 8.250 0.082 0.075 0.491 19 P HA -0.058 4.362 4.420 0.001 0.000 0.269 19 P C 0.771 178.069 177.300 -0.004 0.000 1.215 19 P CA -0.809 62.298 63.100 0.011 0.000 0.780 19 P CB 0.791 32.499 31.700 0.013 0.000 0.898 20 V N 3.450 123.353 119.914 -0.019 0.000 2.282 20 V HA -0.395 3.698 4.120 -0.046 0.000 0.249 20 V C 1.718 177.788 176.094 -0.040 0.000 1.057 20 V CA 2.897 65.179 62.300 -0.029 0.000 1.032 20 V CB -0.171 31.652 31.823 0.000 0.000 0.645 20 V HN 0.309 8.489 8.190 -0.017 0.000 0.447 21 G N -3.966 104.819 108.800 -0.025 0.000 2.615 21 G HA2 -0.386 3.551 3.960 -0.037 0.000 0.213 21 G HA3 -0.386 3.562 3.960 -0.018 0.000 0.213 21 G C 0.207 175.085 174.900 -0.036 0.000 1.135 21 G CA 1.491 46.573 45.100 -0.029 0.000 0.772 21 G HN 0.133 8.415 8.290 -0.013 0.000 0.542 22 S N -0.563 115.115 115.700 -0.037 0.000 2.470 22 S HA -0.063 4.403 4.470 -0.007 0.000 0.225 22 S C 0.731 175.248 174.600 -0.138 0.000 1.006 22 S CA 0.882 59.065 58.200 -0.029 0.000 0.934 22 S CB 0.538 63.762 63.200 0.040 0.000 0.778 22 S HN -0.316 7.734 8.310 -0.031 0.242 0.517 23 L N 1.795 122.881 121.223 -0.228 0.000 2.490 23 L HA -0.186 3.665 4.340 -0.815 0.000 0.274 23 L C -0.587 176.131 176.870 -0.254 0.000 1.201 23 L CA 0.510 55.094 54.840 -0.427 0.000 0.869 23 L CB 0.146 42.004 42.059 -0.336 0.000 1.123 23 L HN -0.335 7.660 8.230 -0.158 0.140 0.484 24 A N 2.846 125.505 122.820 -0.269 0.000 2.511 24 A HA -0.079 4.209 4.320 -0.053 0.000 0.242 24 A C 0.321 177.878 177.584 -0.045 0.000 1.069 24 A CA 1.525 53.512 52.037 -0.084 0.000 0.763 24 A CB 0.470 19.485 19.000 0.026 0.000 1.001 24 A HN 0.244 8.122 8.150 -0.454 0.000 0.498 25 G N 0.442 109.232 108.800 -0.018 0.000 2.254 25 G HA2 -0.242 3.721 3.960 0.004 0.000 0.225 25 G HA3 -0.242 3.730 3.960 0.020 0.000 0.225 25 G C -0.569 174.323 174.900 -0.012 0.000 1.003 25 G CA 0.124 45.224 45.100 0.000 0.000 0.622 25 G HN 0.281 8.562 8.290 -0.015 0.000 0.507 26 I N 3.342 123.894 120.570 -0.031 0.000 2.315 26 I HA 0.150 4.298 4.170 -0.037 0.000 0.291 26 I C -0.546 175.551 176.117 -0.033 0.000 1.006 26 I CA -1.683 59.595 61.300 -0.037 0.000 1.265 26 I CB -1.284 36.688 38.000 -0.048 0.000 1.387 26 I HN -0.471 7.627 8.210 -0.046 0.085 0.475 27 G N 6.114 114.896 108.800 -0.030 0.000 2.535 27 G HA2 0.232 4.181 3.960 -0.018 0.000 0.303 27 G HA3 0.232 4.179 3.960 -0.021 0.000 0.303 27 G C -0.007 174.880 174.900 -0.022 0.000 1.237 27 G CA -1.455 43.631 45.100 -0.023 0.000 0.986 27 G HN -0.083 8.187 8.290 -0.034 0.000 0.494 28 E N 0.025 120.216 120.200 -0.016 0.000 2.085 28 E HA -0.373 3.970 4.350 -0.012 0.000 0.194 28 E C 2.157 178.747 176.600 -0.017 0.000 0.994 28 E CA 3.354 59.746 56.400 -0.013 0.000 0.801 28 E CB -0.167 29.528 29.700 -0.008 0.000 0.743 28 E HN 0.417 8.770 8.360 -0.013 0.000 0.453 29 V N -1.013 118.889 119.914 -0.020 0.000 2.307 29 V HA -0.325 3.783 4.120 -0.020 0.000 0.245 29 V C 1.507 177.581 176.094 -0.033 0.000 1.045 29 V CA 3.693 65.978 62.300 -0.024 0.000 1.024 29 V CB -0.550 31.258 31.823 -0.025 0.000 0.651 29 V HN -0.009 8.163 8.190 -0.019 0.007 0.449 30 L N -1.959 119.239 121.223 -0.041 0.000 2.093 30 L HA -0.366 3.933 4.340 -0.068 0.000 0.208 30 L C 2.138 178.976 176.870 -0.053 0.000 1.085 30 L CA 2.600 57.405 54.840 -0.059 0.000 0.755 30 L CB -0.833 41.186 42.059 -0.066 0.000 0.904 30 L HN -0.464 7.744 8.230 -0.037 0.000 0.435 31 G N -1.805 106.973 108.800 -0.037 0.000 2.422 31 G HA2 -0.401 3.542 3.960 -0.027 0.000 0.218 31 G HA3 -0.401 3.548 3.960 -0.018 0.000 0.218 31 G C 0.798 175.692 174.900 -0.011 0.000 1.146 31 G CA 2.044 47.129 45.100 -0.024 0.000 0.769 31 G HN 0.371 8.629 8.290 -0.033 0.012 0.547 32 K N 1.472 121.864 120.400 -0.014 0.000 2.097 32 K HA -0.255 4.065 4.320 0.001 0.000 0.206 32 K C 2.585 179.181 176.600 -0.006 0.000 1.049 32 K CA 3.004 59.287 56.287 -0.006 0.000 0.933 32 K CB -0.117 32.377 32.500 -0.010 0.000 0.717 32 K HN -0.581 7.564 8.250 -0.019 0.093 0.442 33 K N -0.714 119.673 120.400 -0.022 0.000 2.057 33 K HA -0.253 4.056 4.320 -0.019 0.000 0.206 33 K C 2.575 179.172 176.600 -0.005 0.000 1.050 33 K CA 3.115 59.385 56.287 -0.028 0.000 0.935 33 K CB -0.082 32.381 32.500 -0.062 0.000 0.715 33 K HN -0.831 7.399 8.250 -0.033 0.000 0.439 34 L N -1.749 119.468 121.223 -0.010 0.000 2.083 34 L HA -0.416 3.962 4.340 0.062 0.000 0.209 34 L C 1.778 178.758 176.870 0.184 0.000 1.083 34 L CA 3.322 58.200 54.840 0.063 0.000 0.752 34 L CB -0.267 41.787 42.059 -0.009 0.000 0.899 34 L HN -0.452 7.755 8.230 -0.037 0.000 0.433 35 E N 0.032 120.292 120.200 0.099 0.000 2.118 35 E HA -0.392 4.075 4.350 0.104 -0.053 0.195 35 E C 2.875 179.513 176.600 0.062 0.000 0.992 35 E CA 3.128 59.576 56.400 0.081 0.000 0.804 35 E CB -0.289 29.433 29.700 0.036 0.000 0.741 35 E HN -0.224 8.087 8.360 0.054 0.082 0.458 36 E N -1.455 118.774 120.200 0.049 0.000 2.338 36 E HA -0.177 4.183 4.350 0.017 0.000 0.197 36 E C 1.534 178.161 176.600 0.046 0.000 1.007 36 E CA 1.913 58.331 56.400 0.030 0.000 0.849 36 E CB -0.126 29.583 29.700 0.016 0.000 0.774 36 E HN -0.480 7.814 8.360 0.042 0.091 0.506 37 R N -2.959 117.605 120.500 0.106 0.000 2.317 37 R HA 0.020 4.411 4.340 0.086 0.000 0.208 37 R C 0.349 176.678 176.300 0.048 0.000 0.914 37 R CA -0.127 56.062 56.100 0.149 0.000 1.060 37 R CB 0.149 30.625 30.300 0.294 0.000 1.015 37 R HN -0.479 7.688 8.270 0.137 0.185 0.498 38 G N -1.822 106.958 108.800 -0.033 0.000 2.179 38 G HA2 -0.300 3.569 3.960 -0.152 0.000 0.220 38 G HA3 -0.300 3.450 3.960 -0.350 0.000 0.220 38 G C -0.169 174.475 174.900 -0.427 0.000 0.990 38 G CA -0.299 44.651 45.100 -0.250 0.000 0.646 38 G HN -0.234 7.890 8.290 0.034 0.186 0.517 39 F N 1.691 121.636 119.950 -0.008 0.000 2.441 39 F HA 0.181 4.663 4.527 -0.075 0.000 0.337 39 F C -0.327 175.427 175.800 -0.076 0.000 1.182 39 F CA -1.365 56.611 58.000 -0.041 0.000 1.279 39 F CB -1.258 37.754 39.000 0.020 0.000 1.614 39 F HN -0.421 7.973 8.300 0.231 0.044 0.574 40 D N 0.280 120.672 120.400 -0.013 0.000 2.347 40 D HA -0.078 4.569 4.640 0.012 0.000 0.213 40 D C -0.363 175.894 176.300 -0.071 0.000 0.985 40 D CA 0.345 54.332 54.000 -0.022 0.000 0.879 40 D CB 0.435 41.217 40.800 -0.030 0.000 0.919 40 D HN -0.250 8.031 8.370 -0.086 0.038 0.526 41 K N -3.039 117.247 120.400 -0.191 0.000 2.385 41 K HA 0.384 4.612 4.320 -0.155 0.000 0.248 41 K C 0.225 176.612 176.600 -0.354 0.000 0.955 41 K CA -2.095 53.993 56.287 -0.332 0.000 0.816 41 K CB 2.896 34.978 32.500 -0.697 0.000 1.250 41 K HN -0.754 7.320 8.250 -0.210 0.049 0.434 42 A N 3.093 125.787 122.820 -0.209 0.000 1.902 42 A HA -0.252 4.018 4.320 -0.083 0.000 0.217 42 A C 0.911 178.410 177.584 -0.141 0.000 1.181 42 A CA 3.179 55.145 52.037 -0.118 0.000 0.623 42 A CB -0.232 18.751 19.000 -0.029 0.000 0.818 42 A HN 0.168 8.244 8.150 -0.124 0.000 0.443 43 Y N -5.673 114.614 120.300 -0.023 0.000 2.465 43 Y HA -0.243 4.236 4.550 -0.119 0.000 0.289 43 Y C 1.306 177.218 175.900 0.019 0.000 1.150 43 Y CA 0.408 58.476 58.100 -0.053 0.000 1.293 43 Y CB -1.849 36.571 38.460 -0.066 0.000 0.977 43 Y HN 0.016 8.211 8.280 -0.142 0.000 0.556 44 V N -0.703 119.038 119.914 -0.288 0.000 2.591 44 V HA -0.291 3.919 4.120 0.151 0.000 0.249 44 V C 1.555 177.790 176.094 0.236 0.000 1.053 44 V CA 2.947 65.264 62.300 0.029 0.000 1.068 44 V CB -0.836 30.938 31.823 -0.082 0.000 0.689 44 V HN -0.572 7.157 8.190 -0.689 0.047 0.462 45 V N 0.514 120.524 119.914 0.160 0.000 2.591 45 V HA -0.330 3.772 4.120 -0.031 0.000 0.249 45 V C 1.823 177.923 176.094 0.010 0.000 1.053 45 V CA 3.627 65.950 62.300 0.038 0.000 1.068 45 V CB -0.351 31.467 31.823 -0.009 0.000 0.689 45 V HN -0.488 7.599 8.190 0.049 0.132 0.462 46 L N 0.521 121.756 121.223 0.020 0.000 2.083 46 L HA -0.343 4.007 4.340 0.016 0.000 0.209 46 L C 1.449 178.384 176.870 0.108 0.000 1.083 46 L CA 3.181 58.038 54.840 0.028 0.000 0.752 46 L CB -0.554 41.467 42.059 -0.063 0.000 0.899 46 L HN 0.300 8.451 8.230 0.009 0.085 0.433 47 G N -3.008 105.851 108.800 0.099 0.000 2.440 47 G HA2 -0.469 3.546 3.960 0.091 0.000 0.218 47 G HA3 -0.469 3.554 3.960 0.103 0.000 0.218 47 G C 0.701 175.628 174.900 0.044 0.000 1.154 47 G CA 2.332 47.486 45.100 0.091 0.000 0.767 47 G HN -0.453 7.806 8.290 0.109 0.097 0.552 48 Q N 2.291 122.083 119.800 -0.014 0.000 2.096 48 Q HA -0.254 3.997 4.340 -0.149 0.000 0.204 48 Q C 1.795 177.758 176.000 -0.062 0.000 0.982 48 Q CA 2.489 58.182 55.803 -0.184 0.000 0.850 48 Q CB -0.645 27.707 28.738 -0.643 0.000 0.901 48 Q HN -0.669 7.516 8.270 0.008 0.090 0.422 49 F N 0.684 120.586 119.950 -0.079 0.000 2.171 49 F HA -0.390 4.225 4.527 0.145 0.000 0.300 49 F C 1.248 177.037 175.800 -0.019 0.000 1.090 49 F CA 3.059 61.060 58.000 0.001 0.000 1.293 49 F CB -0.032 38.906 39.000 -0.103 0.000 1.013 49 F HN -0.705 7.616 8.300 0.184 0.089 0.486 50 L N -2.482 118.711 121.223 -0.051 0.000 2.093 50 L HA -0.379 3.811 4.340 -0.250 0.000 0.208 50 L C 2.527 179.321 176.870 -0.128 0.000 1.085 50 L CA 3.122 57.885 54.840 -0.128 0.000 0.755 50 L CB -0.433 41.629 42.059 0.004 0.000 0.904 50 L HN -0.464 7.730 8.230 0.105 0.099 0.435 51 V N -0.077 119.790 119.914 -0.079 0.000 2.594 51 V HA -0.368 3.725 4.120 -0.045 0.000 0.253 51 V C 1.244 177.292 176.094 -0.076 0.000 1.069 51 V CA 3.923 66.185 62.300 -0.062 0.000 1.082 51 V CB -0.025 31.769 31.823 -0.048 0.000 0.680 51 V HN -0.101 7.976 8.190 -0.052 0.082 0.469 52 L N -4.187 116.974 121.223 -0.104 0.000 2.645 52 L HA 0.055 4.377 4.340 -0.030 0.000 0.234 52 L C -0.765 176.032 176.870 -0.122 0.000 1.165 52 L CA -0.638 54.163 54.840 -0.066 0.000 0.944 52 L CB -1.351 40.721 42.059 0.022 0.000 1.149 52 L HN -0.481 7.547 8.230 -0.127 0.126 0.446 53 K N -2.707 117.586 120.400 -0.179 0.000 3.012 53 K HA -0.439 3.769 4.320 -0.187 0.000 0.259 53 K C -1.010 175.441 176.600 -0.249 0.000 0.989 53 K CA 1.051 57.230 56.287 -0.178 0.000 0.728 53 K CB -2.829 29.623 32.500 -0.080 0.000 1.260 53 K HN -0.383 7.577 8.250 -0.168 0.188 0.480 54 K N -9.289 110.785 120.400 -0.542 0.000 3.274 54 K HA -0.457 3.001 4.320 -1.436 0.000 0.300 54 K C -1.086 175.540 176.600 0.045 0.000 1.230 54 K CA 1.210 57.133 56.287 -0.606 0.000 0.884 54 K CB -1.930 30.348 32.500 -0.370 0.000 1.242 54 K HN -0.391 7.419 8.250 -0.696 0.022 0.467 55 D N 0.782 121.219 120.400 0.062 0.000 2.382 55 D HA -0.087 4.636 4.640 0.139 0.000 0.259 55 D C 0.535 177.016 176.300 0.301 0.000 1.224 55 D CA 0.860 54.955 54.000 0.158 0.000 0.894 55 D CB 0.232 41.091 40.800 0.099 0.000 1.127 55 D HN -0.067 8.109 8.370 -0.034 0.174 0.487 56 E N 5.168 125.500 120.200 0.221 0.000 2.077 56 E HA -0.385 4.117 4.350 0.253 0.000 0.193 56 E C 1.366 178.035 176.600 0.114 0.000 0.989 56 E CA 4.055 60.463 56.400 0.013 0.000 0.800 56 E CB 0.216 29.553 29.700 -0.604 0.000 0.746 56 E HN 0.380 8.826 8.360 0.144 0.000 0.452 57 D N -2.064 118.381 120.400 0.075 0.000 2.117 57 D HA -0.175 4.501 4.640 0.060 0.000 0.198 57 D C 2.211 178.593 176.300 0.137 0.000 0.982 57 D CA 3.205 57.253 54.000 0.080 0.000 0.828 57 D CB -0.965 39.862 40.800 0.045 0.000 0.967 57 D HN 0.367 8.767 8.370 0.050 0.000 0.464 58 L N -1.155 120.166 121.223 0.164 0.000 2.109 58 L HA -0.169 4.253 4.340 0.137 0.000 0.207 58 L C 2.357 179.384 176.870 0.261 0.000 1.086 58 L CA 2.517 57.462 54.840 0.175 0.000 0.760 58 L CB 0.031 42.175 42.059 0.142 0.000 0.910 58 L HN -0.596 7.727 8.230 0.154 0.000 0.437 59 F N 0.243 120.321 119.950 0.214 0.000 2.102 59 F HA -0.442 4.251 4.527 0.278 0.000 0.298 59 F C 1.361 177.362 175.800 0.335 0.000 1.105 59 F CA 4.063 62.248 58.000 0.310 0.000 1.239 59 F CB 0.271 39.540 39.000 0.448 0.000 0.991 59 F HN -0.018 8.560 8.300 0.464 0.000 0.474 60 R N -1.872 118.856 120.500 0.380 0.000 2.081 60 R HA -0.528 3.925 4.340 0.189 0.000 0.235 60 R C 2.397 178.726 176.300 0.048 0.000 1.131 60 R CA 4.109 60.324 56.100 0.192 0.000 0.960 60 R CB -0.216 30.190 30.300 0.176 0.000 0.856 60 R HN 0.146 8.700 8.270 0.473 0.000 0.436 61 E N -0.614 119.630 120.200 0.073 0.000 2.150 61 E HA -0.343 4.001 4.350 -0.010 0.000 0.193 61 E C 2.031 178.628 176.600 -0.005 0.000 0.985 61 E CA 3.028 59.443 56.400 0.025 0.000 0.814 61 E CB -0.284 29.446 29.700 0.049 0.000 0.752 61 E HN -0.318 8.113 8.360 0.119 0.000 0.466 62 W N 1.689 122.897 121.300 -0.154 0.000 2.355 62 W HA -0.342 4.240 4.660 -0.130 0.000 0.309 62 W C 1.765 178.122 176.519 -0.270 0.000 1.206 62 W CA 4.350 61.574 57.345 -0.202 0.000 1.284 62 W CB 0.010 29.321 29.460 -0.248 0.000 1.145 62 W HN -0.097 8.094 8.180 0.186 0.100 0.502 63 L N -0.315 120.668 121.223 -0.400 0.000 2.005 63 L HA -0.416 3.133 4.340 -1.318 0.000 0.207 63 L C 1.537 178.120 176.870 -0.477 0.000 1.072 63 L CA 3.480 57.916 54.840 -0.674 0.000 0.744 63 L CB -0.380 41.480 42.059 -0.332 0.000 0.895 63 L HN -0.250 7.894 8.230 -0.142 0.000 0.433 64 K N -0.870 119.368 120.400 -0.270 0.000 2.026 64 K HA -0.394 3.916 4.320 -0.178 -0.097 0.208 64 K C 2.419 178.888 176.600 -0.218 0.000 1.048 64 K CA 3.546 59.719 56.287 -0.191 0.000 0.929 64 K CB -0.304 32.133 32.500 -0.104 0.000 0.713 64 K HN -0.104 8.026 8.250 -0.201 0.000 0.439 65 D N -1.659 118.604 120.400 -0.228 0.000 2.219 65 D HA -0.127 4.423 4.640 -0.149 0.000 0.205 65 D C 1.845 177.972 176.300 -0.289 0.000 0.970 65 D CA 2.734 56.612 54.000 -0.203 0.000 0.851 65 D CB -0.364 40.347 40.800 -0.147 0.000 0.943 65 D HN 0.159 8.290 8.370 -0.214 0.111 0.488 66 T N 0.727 114.986 114.554 -0.492 0.000 2.978 66 T HA -0.028 4.071 4.350 -0.419 0.000 0.262 66 T C 0.305 174.762 174.700 -0.405 0.000 1.063 66 T CA 3.775 65.530 62.100 -0.575 0.000 1.140 66 T CB 0.848 69.010 68.868 -1.178 0.000 0.886 66 T HN 0.066 7.733 8.240 -0.591 0.218 0.470 67 C N -5.825 113.255 119.300 -0.367 0.000 3.685 67 C HA 0.366 4.704 4.460 -0.203 0.000 0.513 67 C C 0.792 175.678 174.990 -0.174 0.000 1.448 67 C CA -1.029 57.843 59.018 -0.245 0.000 2.275 67 C CB 3.710 31.297 27.740 -0.256 0.000 3.373 67 C HN 0.075 8.061 8.230 -0.406 0.000 0.627 68 G N 1.265 109.959 108.800 -0.176 0.000 2.148 68 G HA2 -0.297 3.663 3.960 -0.113 0.000 0.203 68 G HA3 -0.297 3.603 3.960 -0.100 0.000 0.203 68 G C -0.543 174.295 174.900 -0.103 0.000 0.993 68 G CA -0.186 44.842 45.100 -0.120 0.000 0.661 68 G HN -0.078 7.975 8.290 -0.221 0.104 0.518 69 A N 0.257 123.003 122.820 -0.122 0.000 2.547 69 A HA -0.201 4.074 4.320 -0.074 0.000 0.233 69 A C -1.274 176.275 177.584 -0.059 0.000 1.067 69 A CA 0.748 52.733 52.037 -0.086 0.000 0.763 69 A CB 0.724 19.668 19.000 -0.093 0.000 1.007 69 A HN -0.767 7.284 8.150 -0.166 0.000 0.506 70 N N 0.303 118.980 118.700 -0.038 0.000 2.434 70 N HA -0.056 4.666 4.740 -0.030 0.000 0.266 70 N C 0.885 176.389 175.510 -0.011 0.000 1.223 70 N CA -0.426 52.608 53.050 -0.025 0.000 0.972 70 N CB 2.031 40.507 38.487 -0.020 0.000 1.207 70 N HN 0.038 8.398 8.380 -0.034 0.000 0.525 71 A N 1.311 124.127 122.820 -0.007 0.000 1.972 71 A HA -0.252 4.074 4.320 0.011 0.000 0.219 71 A C 1.585 179.177 177.584 0.014 0.000 1.169 71 A CA 3.105 55.145 52.037 0.005 0.000 0.635 71 A CB -0.597 18.403 19.000 -0.001 0.000 0.810 71 A HN 0.560 8.703 8.150 -0.011 0.000 0.446 72 K N -2.478 117.927 120.400 0.007 0.000 2.062 72 K HA -0.261 4.066 4.320 0.012 0.000 0.205 72 K C 2.352 178.964 176.600 0.021 0.000 1.051 72 K CA 2.593 58.886 56.287 0.010 0.000 0.941 72 K CB -0.773 31.728 32.500 0.001 0.000 0.719 72 K HN 0.227 8.457 8.250 0.000 0.021 0.440 73 Q N -1.367 118.443 119.800 0.017 0.000 2.119 73 Q HA -0.246 4.106 4.340 0.020 0.000 0.201 73 Q C 2.418 178.456 176.000 0.063 0.000 0.972 73 Q CA 3.481 59.298 55.803 0.024 0.000 0.847 73 Q CB -0.075 28.665 28.738 0.002 0.000 0.903 73 Q HN 0.134 8.329 8.270 0.007 0.079 0.433 74 S N -0.264 115.482 115.700 0.076 0.000 2.383 74 S HA -0.376 4.215 4.470 0.202 0.000 0.227 74 S C 1.738 176.464 174.600 0.210 0.000 1.026 74 S CA 3.869 62.165 58.200 0.161 0.000 0.981 74 S CB -0.193 63.084 63.200 0.129 0.000 0.818 74 S HN -0.160 8.178 8.310 0.047 0.000 0.472 75 R N 1.123 121.700 120.500 0.129 0.000 2.096 75 R HA -0.313 4.114 4.340 0.146 0.000 0.235 75 R C 2.196 178.580 176.300 0.140 0.000 1.127 75 R CA 3.643 59.818 56.100 0.124 0.000 0.968 75 R CB -0.236 30.099 30.300 0.058 0.000 0.861 75 R HN -0.802 7.520 8.270 0.085 0.000 0.440 76 D N -0.460 119.997 120.400 0.095 0.000 2.144 76 D HA -0.136 4.525 4.640 0.035 0.000 0.200 76 D C 2.263 178.615 176.300 0.086 0.000 0.978 76 D CA 3.095 57.133 54.000 0.064 0.000 0.833 76 D CB -0.480 40.338 40.800 0.029 0.000 0.961 76 D HN -0.638 7.773 8.370 0.078 0.006 0.470 77 C N -0.003 119.368 119.300 0.118 0.000 2.446 77 C HA -0.282 4.264 4.460 -0.019 -0.097 0.277 77 C C 1.881 176.837 174.990 -0.057 0.000 1.275 77 C CA 4.530 63.596 59.018 0.080 0.000 1.727 77 C CB 0.265 28.167 27.740 0.271 0.000 2.010 77 C HN -0.709 7.612 8.230 0.151 0.000 0.486 78 F N 1.673 121.567 119.950 -0.093 0.000 2.051 78 F HA -0.447 3.612 4.527 -0.780 0.000 0.296 78 F C 1.521 177.183 175.800 -0.230 0.000 1.122 78 F CA 4.669 62.479 58.000 -0.317 0.000 1.201 78 F CB -0.011 38.947 39.000 -0.071 0.000 0.978 78 F HN 0.066 8.565 8.300 0.332 0.000 0.472 79 G N -2.867 106.028 108.800 0.158 0.000 2.432 79 G HA2 -0.459 3.546 3.960 0.076 0.000 0.219 79 G HA3 -0.459 3.619 3.960 0.197 0.000 0.219 79 G C 0.890 175.819 174.900 0.049 0.000 1.135 79 G CA 2.191 47.357 45.100 0.109 0.000 0.767 79 G HN -0.171 8.320 8.290 0.336 0.000 0.550 80 C N 2.564 121.893 119.300 0.049 0.000 2.453 80 C HA -0.373 4.192 4.460 0.174 0.000 0.277 80 C C 1.687 176.608 174.990 -0.116 0.000 1.262 80 C CA 3.070 62.116 59.018 0.046 0.000 1.718 80 C CB -0.276 27.455 27.740 -0.015 0.000 2.031 80 C HN -0.214 7.933 8.230 0.029 0.101 0.480 81 L N -0.637 120.347 121.223 -0.399 0.000 2.072 81 L HA -0.432 3.753 4.340 -0.259 0.000 0.205 81 L C 1.878 178.429 176.870 -0.531 0.000 1.079 81 L CA 2.963 57.450 54.840 -0.588 0.000 0.752 81 L CB -0.360 40.937 42.059 -1.270 0.000 0.906 81 L HN 0.460 8.293 8.230 -0.474 0.112 0.436 82 R N -0.578 119.510 120.500 -0.687 0.000 2.081 82 R HA -0.434 3.800 4.340 -0.177 0.000 0.235 82 R C 2.031 178.299 176.300 -0.052 0.000 1.131 82 R CA 3.724 59.614 56.100 -0.350 0.000 0.960 82 R CB -0.039 29.963 30.300 -0.497 0.000 0.856 82 R HN 0.628 8.269 8.270 -0.857 0.115 0.436 83 E N -0.447 119.749 120.200 -0.007 0.000 2.106 83 E HA -0.289 4.242 4.350 0.042 -0.156 0.192 83 E C 1.984 178.654 176.600 0.117 0.000 0.984 83 E CA 2.473 58.911 56.400 0.063 0.000 0.806 83 E CB -0.216 29.535 29.700 0.085 0.000 0.750 83 E HN 0.009 8.230 8.360 -0.049 0.110 0.458 84 W N 1.175 122.501 121.300 0.044 0.000 2.358 84 W HA -0.336 4.445 4.660 0.201 0.000 0.303 84 W C 1.370 178.012 176.519 0.206 0.000 1.208 84 W CA 4.632 62.083 57.345 0.177 0.000 1.274 84 W CB 0.068 29.682 29.460 0.257 0.000 1.138 84 W HN -0.314 8.054 8.180 0.312 0.000 0.515 85 C N -2.737 116.832 119.300 0.448 0.000 2.429 85 C HA -0.491 4.219 4.460 0.416 0.000 0.277 85 C C 1.788 176.807 174.990 0.048 0.000 1.262 85 C CA 4.827 64.035 59.018 0.317 0.000 1.733 85 C CB -0.403 27.551 27.740 0.356 0.000 2.010 85 C HN -0.220 8.269 8.230 0.431 0.000 0.483 86 D N 0.542 120.951 120.400 0.015 0.000 2.182 86 D HA -0.163 4.458 4.640 -0.031 0.000 0.201 86 D C 0.657 176.847 176.300 -0.183 0.000 0.986 86 D CA 2.734 56.701 54.000 -0.056 0.000 0.847 86 D CB -0.466 40.315 40.800 -0.032 0.000 0.942 86 D HN -0.342 7.975 8.370 0.062 0.090 0.467 87 A N -2.931 119.698 122.820 -0.319 0.000 1.943 87 A HA -0.074 3.967 4.320 -0.464 0.000 0.213 87 A C 0.508 177.555 177.584 -0.895 0.000 1.181 87 A CA 1.719 53.391 52.037 -0.609 0.000 0.653 87 A CB 0.756 19.294 19.000 -0.769 0.000 0.833 87 A HN -0.592 7.272 8.150 -0.258 0.130 0.451 88 F N -2.469 117.074 119.950 -0.678 0.000 2.453 88 F HA -0.026 4.209 4.527 -0.487 0.000 0.239 88 F C 0.631 176.234 175.800 -0.328 0.000 1.013 88 F CA 0.464 58.059 58.000 -0.675 0.000 1.025 88 F CB 0.575 38.691 39.000 -1.473 0.000 1.214 88 F HN 0.054 7.989 8.300 -0.608 0.000 0.681 89 L N 0.000 121.242 121.223 0.031 0.000 2.949 89 L HA 0.000 4.392 4.340 0.087 0.000 0.249 89 L CA 0.000 54.913 54.840 0.122 0.000 0.813 89 L CB 0.000 42.219 42.059 0.267 0.000 0.961 89 L HN 0.000 8.231 8.230 0.001 0.000 0.502