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 2ezz_1_B 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 4.477 4.480 -0.006 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 2.306 116.853 114.554 -0.011 0.000 0.543 2 T HA -0.180 4.160 4.350 -0.018 0.000 0.774 2 T C -1.248 173.442 174.700 -0.016 0.000 0.992 2 T CA 0.414 62.506 62.100 -0.012 0.000 4.075 2 T CB 0.521 69.388 68.868 -0.001 0.000 2.302 2 T HN 0.108 8.340 8.240 -0.013 0.000 0.398 3 T N -0.213 114.320 114.554 -0.034 0.000 2.860 3 T HA 0.070 4.399 4.350 -0.035 0.000 0.299 3 T C 0.444 175.154 174.700 0.016 0.000 1.045 3 T CA -0.392 61.686 62.100 -0.037 0.000 1.071 3 T CB 0.666 69.456 68.868 -0.131 0.000 0.985 3 T HN -0.079 8.135 8.240 -0.045 0.000 0.537 4 S N 0.712 116.438 115.700 0.042 0.000 2.645 4 S HA 0.032 4.528 4.470 0.044 0.000 0.266 4 S C 1.427 176.084 174.600 0.095 0.000 1.258 4 S CA -0.019 58.216 58.200 0.059 0.000 0.990 4 S CB 1.105 64.338 63.200 0.055 0.000 0.967 4 S HN 0.117 8.450 8.310 0.039 0.000 0.556 5 Q N 2.053 121.902 119.800 0.083 0.000 2.364 5 Q HA -0.189 4.213 4.340 0.102 0.000 0.207 5 Q C 1.687 177.758 176.000 0.118 0.000 0.970 5 Q CA 2.546 58.406 55.803 0.095 0.000 0.888 5 Q CB -0.332 28.448 28.738 0.069 0.000 0.951 5 Q HN 0.630 8.939 8.270 0.064 0.000 0.469 6 K N -1.175 119.295 120.400 0.117 0.000 2.097 6 K HA -0.282 4.114 4.320 0.126 0.000 0.206 6 K C 2.011 178.716 176.600 0.175 0.000 1.049 6 K CA 3.587 59.952 56.287 0.131 0.000 0.933 6 K CB -0.669 31.891 32.500 0.100 0.000 0.717 6 K HN 0.398 8.665 8.250 0.100 0.044 0.442 7 H N -0.096 119.027 119.070 0.089 0.000 2.290 7 H HA -0.304 4.310 4.556 0.097 0.000 0.298 7 H C 2.085 177.505 175.328 0.154 0.000 1.087 7 H CA 3.790 59.899 56.048 0.103 0.000 1.291 7 H CB 0.064 29.863 29.762 0.062 0.000 1.369 7 H HN -0.606 7.813 8.280 0.244 0.007 0.492 8 R N -2.747 117.860 120.500 0.178 0.000 2.115 8 R HA -0.245 4.128 4.340 0.054 0.000 0.230 8 R C 1.877 178.229 176.300 0.087 0.000 1.111 8 R CA 2.794 58.960 56.100 0.110 0.000 0.976 8 R CB -0.230 30.158 30.300 0.146 0.000 0.870 8 R HN -0.327 8.104 8.270 0.268 0.000 0.445 9 D N -0.641 119.827 120.400 0.114 0.000 2.144 9 D HA -0.165 4.524 4.640 0.083 0.000 0.200 9 D C 2.214 178.595 176.300 0.136 0.000 0.978 9 D CA 2.868 56.933 54.000 0.109 0.000 0.833 9 D CB -0.133 40.731 40.800 0.108 0.000 0.961 9 D HN -0.261 8.081 8.370 0.130 0.106 0.470 10 F N 2.105 122.072 119.950 0.028 0.000 2.113 10 F HA -0.258 4.308 4.527 0.066 0.000 0.297 10 F C 1.412 177.329 175.800 0.196 0.000 1.103 10 F CA 3.328 61.365 58.000 0.062 0.000 1.248 10 F CB 0.795 39.792 39.000 -0.005 0.000 0.999 10 F HN 0.116 8.579 8.300 0.271 0.000 0.475 11 V N -5.172 114.927 119.914 0.308 0.000 3.636 11 V HA 0.003 4.430 4.120 0.511 0.000 0.279 11 V C -0.538 175.645 176.094 0.148 0.000 1.263 11 V CA 0.810 63.277 62.300 0.278 0.000 1.182 11 V CB -1.316 30.557 31.823 0.083 0.000 0.955 11 V HN -0.351 7.956 8.190 0.196 0.000 0.443 12 A N -0.052 122.844 122.820 0.127 0.000 2.288 12 A HA 0.260 4.598 4.320 0.031 0.000 0.216 12 A C -1.025 176.629 177.584 0.117 0.000 1.199 12 A CA 0.607 52.690 52.037 0.077 0.000 0.891 12 A CB 1.101 20.135 19.000 0.056 0.000 0.923 12 A HN -0.297 7.713 8.150 0.128 0.217 0.500 13 E N -3.115 117.189 120.200 0.173 0.000 2.390 13 E HA 0.324 4.829 4.350 0.259 0.000 0.280 13 E C -3.048 173.593 176.600 0.068 0.000 0.992 13 E CA -3.396 53.110 56.400 0.175 0.000 0.790 13 E CB -0.611 29.120 29.700 0.052 0.000 1.248 13 E HN -0.709 7.742 8.360 0.152 0.000 0.447 14 P HA -0.211 3.590 4.420 -1.031 0.000 0.269 14 P C -0.810 176.261 177.300 -0.381 0.000 1.200 14 P CA 0.489 63.346 63.100 -0.405 0.000 0.779 14 P CB 0.537 32.136 31.700 -0.169 0.000 0.841 15 M N -3.201 116.118 119.600 -0.469 0.000 2.486 15 M HA 0.006 4.093 4.480 -0.654 0.000 0.264 15 M C 1.152 177.320 176.300 -0.219 0.000 1.125 15 M CA 1.407 56.384 55.300 -0.538 0.000 1.144 15 M CB 0.819 32.987 32.600 -0.721 0.000 1.353 15 M HN -0.079 7.966 8.290 -0.409 0.000 0.466 16 G N 0.902 109.607 108.800 -0.159 0.000 2.614 16 G HA2 -0.390 3.532 3.960 -0.063 0.000 0.303 16 G HA3 -0.390 3.539 3.960 -0.052 0.000 0.303 16 G C -0.841 174.066 174.900 0.011 0.000 1.270 16 G CA 0.729 45.791 45.100 -0.064 0.000 0.988 16 G HN -0.168 8.009 8.290 -0.189 0.000 0.551 17 E N 2.864 123.091 120.200 0.046 0.000 2.499 17 E HA 0.050 4.548 4.350 0.246 0.000 0.207 17 E C -0.365 176.285 176.600 0.082 0.000 1.034 17 E CA -0.714 55.761 56.400 0.126 0.000 1.098 17 E CB -0.323 29.445 29.700 0.113 0.000 1.148 17 E HN 0.207 8.579 8.360 0.020 0.000 0.447 18 K N 1.584 122.019 120.400 0.057 0.000 2.469 18 K HA 0.026 4.372 4.320 0.044 0.000 0.274 18 K C -1.583 175.044 176.600 0.046 0.000 0.983 18 K CA -1.039 55.281 56.287 0.054 0.000 0.974 18 K CB -0.637 31.910 32.500 0.080 0.000 0.913 18 K HN -0.767 7.428 8.250 0.040 0.079 0.493 19 P HA -0.020 4.401 4.420 0.002 0.000 0.272 19 P C 0.714 178.017 177.300 0.006 0.000 1.230 19 P CA -0.732 62.376 63.100 0.014 0.000 0.788 19 P CB 0.885 32.594 31.700 0.016 0.000 0.949 20 V N 3.184 123.095 119.914 -0.005 0.000 2.282 20 V HA -0.373 3.733 4.120 -0.022 0.000 0.249 20 V C 1.678 177.763 176.094 -0.016 0.000 1.057 20 V CA 2.910 65.206 62.300 -0.007 0.000 1.032 20 V CB -0.169 31.670 31.823 0.027 0.000 0.645 20 V HN -0.175 8.011 8.190 -0.006 0.000 0.447 21 G N -4.079 104.718 108.800 -0.006 0.000 2.615 21 G HA2 -0.387 3.561 3.960 -0.019 0.000 0.213 21 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.213 21 G C 0.013 174.905 174.900 -0.013 0.000 1.135 21 G CA 1.456 46.549 45.100 -0.011 0.000 0.772 21 G HN 0.203 8.494 8.290 0.002 0.000 0.542 22 S N -0.811 114.884 115.700 -0.007 0.000 2.470 22 S HA -0.080 4.404 4.470 0.022 0.000 0.225 22 S C 0.614 175.180 174.600 -0.057 0.000 1.006 22 S CA 0.549 58.757 58.200 0.012 0.000 0.934 22 S CB 0.479 63.720 63.200 0.069 0.000 0.778 22 S HN -0.449 7.623 8.310 -0.004 0.235 0.517 23 L N 1.852 122.989 121.223 -0.143 0.000 2.490 23 L HA -0.154 3.818 4.340 -0.614 0.000 0.274 23 L C -0.591 176.162 176.870 -0.195 0.000 1.201 23 L CA 0.335 54.981 54.840 -0.324 0.000 0.869 23 L CB 0.246 42.133 42.059 -0.288 0.000 1.123 23 L HN -0.395 7.632 8.230 -0.099 0.144 0.484 24 A N 3.016 125.705 122.820 -0.218 0.000 2.511 24 A HA -0.070 4.232 4.320 -0.031 0.000 0.242 24 A C 0.286 177.849 177.584 -0.035 0.000 1.069 24 A CA 1.571 53.568 52.037 -0.066 0.000 0.763 24 A CB 0.500 19.508 19.000 0.013 0.000 1.001 24 A HN 0.545 8.464 8.150 -0.385 0.000 0.498 25 G N 0.471 109.267 108.800 -0.007 0.000 2.232 25 G HA2 -0.230 3.737 3.960 0.011 0.000 0.226 25 G HA3 -0.230 3.745 3.960 0.024 0.000 0.226 25 G C -0.586 174.309 174.900 -0.008 0.000 0.996 25 G CA 0.128 45.232 45.100 0.007 0.000 0.626 25 G HN 0.266 8.555 8.290 -0.003 0.000 0.509 26 I N 3.074 123.631 120.570 -0.022 0.000 2.312 26 I HA 0.153 4.303 4.170 -0.032 0.000 0.290 26 I C -0.279 175.824 176.117 -0.023 0.000 1.008 26 I CA -1.764 59.518 61.300 -0.029 0.000 1.226 26 I CB -1.275 36.704 38.000 -0.035 0.000 1.371 26 I HN -0.510 7.597 8.210 -0.032 0.084 0.468 27 G N 6.172 114.958 108.800 -0.023 0.000 2.522 27 G HA2 0.172 4.126 3.960 -0.011 0.000 0.304 27 G HA3 0.172 4.122 3.960 -0.016 0.000 0.304 27 G C 0.329 175.220 174.900 -0.016 0.000 1.210 27 G CA -1.401 43.689 45.100 -0.016 0.000 0.960 27 G HN -0.046 8.226 8.290 -0.029 0.000 0.497 28 E N 0.317 120.511 120.200 -0.010 0.000 2.118 28 E HA -0.284 4.062 4.350 -0.006 0.000 0.195 28 E C 2.296 178.888 176.600 -0.013 0.000 0.992 28 E CA 3.191 59.586 56.400 -0.008 0.000 0.804 28 E CB -0.402 29.295 29.700 -0.005 0.000 0.741 28 E HN 0.460 8.815 8.360 -0.008 0.000 0.458 29 V N 0.303 120.207 119.914 -0.017 0.000 2.358 29 V HA -0.296 3.813 4.120 -0.018 0.000 0.246 29 V C 1.719 177.796 176.094 -0.029 0.000 1.047 29 V CA 3.063 65.350 62.300 -0.021 0.000 1.035 29 V CB -0.579 31.230 31.823 -0.023 0.000 0.658 29 V HN -0.301 7.872 8.190 -0.016 0.007 0.452 30 L N -1.607 119.594 121.223 -0.036 0.000 2.093 30 L HA -0.368 3.934 4.340 -0.062 0.000 0.208 30 L C 1.790 178.633 176.870 -0.044 0.000 1.085 30 L CA 2.409 57.218 54.840 -0.052 0.000 0.755 30 L CB -0.837 41.185 42.059 -0.061 0.000 0.904 30 L HN -0.214 7.997 8.230 -0.032 0.000 0.435 31 G N -1.796 106.987 108.800 -0.028 0.000 2.442 31 G HA2 -0.416 3.536 3.960 -0.014 0.000 0.219 31 G HA3 -0.416 3.539 3.960 -0.009 0.000 0.219 31 G C 0.821 175.718 174.900 -0.005 0.000 1.141 31 G CA 2.141 47.232 45.100 -0.014 0.000 0.763 31 G HN 0.559 8.728 8.290 -0.025 0.106 0.554 32 K N 0.490 120.884 120.400 -0.010 0.000 2.097 32 K HA -0.234 4.087 4.320 0.001 0.000 0.205 32 K C 2.416 179.012 176.600 -0.006 0.000 1.050 32 K CA 3.027 59.310 56.287 -0.006 0.000 0.938 32 K CB -0.075 32.419 32.500 -0.010 0.000 0.718 32 K HN -0.616 7.519 8.250 -0.015 0.106 0.442 33 K N -0.149 120.237 120.400 -0.023 0.000 2.025 33 K HA -0.238 4.213 4.320 -0.025 -0.146 0.207 33 K C 2.620 179.214 176.600 -0.010 0.000 1.049 33 K CA 3.101 59.368 56.287 -0.032 0.000 0.933 33 K CB -0.142 32.317 32.500 -0.068 0.000 0.714 33 K HN -0.852 7.284 8.250 -0.031 0.095 0.438 34 L N -1.819 119.398 121.223 -0.009 0.000 2.083 34 L HA -0.419 3.964 4.340 0.071 0.000 0.209 34 L C 1.895 178.873 176.870 0.180 0.000 1.083 34 L CA 3.206 58.092 54.840 0.075 0.000 0.752 34 L CB -0.462 41.615 42.059 0.030 0.000 0.899 34 L HN -0.113 8.097 8.230 -0.033 0.000 0.433 35 E N -0.069 120.188 120.200 0.095 0.000 2.085 35 E HA -0.392 4.150 4.350 0.089 -0.138 0.194 35 E C 2.838 179.468 176.600 0.049 0.000 0.994 35 E CA 3.234 59.677 56.400 0.071 0.000 0.801 35 E CB -0.308 29.411 29.700 0.032 0.000 0.743 35 E HN -0.128 8.186 8.360 0.054 0.078 0.453 36 E N -1.082 119.141 120.200 0.037 0.000 2.338 36 E HA -0.199 4.157 4.350 0.009 0.000 0.197 36 E C 1.468 178.088 176.600 0.033 0.000 1.007 36 E CA 1.889 58.301 56.400 0.020 0.000 0.849 36 E CB -0.138 29.566 29.700 0.006 0.000 0.774 36 E HN -0.407 7.880 8.360 0.032 0.093 0.506 37 R N -3.257 117.296 120.500 0.088 0.000 2.310 37 R HA 0.035 4.423 4.340 0.079 0.000 0.202 37 R C 0.314 176.645 176.300 0.052 0.000 0.933 37 R CA -0.502 55.680 56.100 0.137 0.000 1.054 37 R CB -0.176 30.285 30.300 0.269 0.000 0.985 37 R HN -0.592 7.557 8.270 0.113 0.189 0.489 38 G N -1.876 106.902 108.800 -0.036 0.000 2.179 38 G HA2 -0.293 3.571 3.960 -0.161 0.000 0.220 38 G HA3 -0.293 3.450 3.960 -0.362 0.000 0.220 38 G C -0.326 174.309 174.900 -0.442 0.000 0.990 38 G CA -0.226 44.718 45.100 -0.259 0.000 0.646 38 G HN -0.192 7.922 8.290 0.028 0.193 0.517 39 F N 1.338 121.295 119.950 0.011 0.000 2.395 39 F HA 0.122 4.620 4.527 -0.049 0.000 0.347 39 F C -0.501 175.266 175.800 -0.055 0.000 1.157 39 F CA -0.766 57.225 58.000 -0.015 0.000 1.272 39 F CB -0.801 38.233 39.000 0.057 0.000 1.607 39 F HN -0.284 8.111 8.300 0.234 0.046 0.571 40 D N -0.785 119.615 120.400 -0.001 0.000 2.347 40 D HA -0.091 4.560 4.640 0.017 0.000 0.213 40 D C -0.423 175.846 176.300 -0.051 0.000 0.985 40 D CA 0.428 54.419 54.000 -0.015 0.000 0.879 40 D CB 0.730 41.509 40.800 -0.035 0.000 0.919 40 D HN -0.163 8.160 8.370 -0.080 0.000 0.526 41 K N -3.517 116.802 120.400 -0.135 0.000 2.482 41 K HA 0.334 4.591 4.320 -0.104 0.000 0.257 41 K C -0.830 175.630 176.600 -0.233 0.000 0.969 41 K CA -1.651 54.503 56.287 -0.222 0.000 0.842 41 K CB 4.184 36.432 32.500 -0.420 0.000 1.359 41 K HN -0.863 7.249 8.250 -0.146 0.049 0.441 42 A N 1.744 124.479 122.820 -0.142 0.000 1.902 42 A HA -0.244 4.040 4.320 -0.060 0.000 0.217 42 A C 1.169 178.693 177.584 -0.100 0.000 1.181 42 A CA 3.294 55.282 52.037 -0.082 0.000 0.623 42 A CB -0.034 18.963 19.000 -0.005 0.000 0.818 42 A HN 0.214 8.313 8.150 -0.084 0.000 0.443 43 Y N -5.407 114.879 120.300 -0.024 0.000 2.483 43 Y HA -0.236 4.242 4.550 -0.120 0.000 0.291 43 Y C 1.244 177.162 175.900 0.029 0.000 1.143 43 Y CA 0.437 58.505 58.100 -0.052 0.000 1.289 43 Y CB -1.731 36.689 38.460 -0.067 0.000 0.983 43 Y HN 0.091 8.325 8.280 -0.076 0.000 0.556 44 V N -0.608 119.111 119.914 -0.324 0.000 2.591 44 V HA -0.292 3.911 4.120 0.139 0.000 0.249 44 V C 1.538 177.802 176.094 0.282 0.000 1.053 44 V CA 2.815 65.123 62.300 0.013 0.000 1.068 44 V CB -0.931 30.833 31.823 -0.099 0.000 0.689 44 V HN -0.581 7.175 8.190 -0.646 0.047 0.462 45 V N 0.439 120.466 119.914 0.189 0.000 2.488 45 V HA -0.337 3.733 4.120 -0.083 0.000 0.246 45 V C 1.826 177.918 176.094 -0.003 0.000 1.046 45 V CA 3.657 65.976 62.300 0.031 0.000 1.053 45 V CB -0.346 31.467 31.823 -0.017 0.000 0.679 45 V HN -0.605 7.504 8.190 0.072 0.125 0.458 46 L N 0.493 121.724 121.223 0.013 0.000 2.079 46 L HA -0.335 3.996 4.340 -0.015 0.000 0.210 46 L C 1.481 178.411 176.870 0.101 0.000 1.081 46 L CA 3.251 58.102 54.840 0.018 0.000 0.752 46 L CB -0.572 41.458 42.059 -0.048 0.000 0.896 46 L HN 0.481 8.635 8.230 0.011 0.083 0.433 47 G N -2.775 106.092 108.800 0.112 0.000 2.418 47 G HA2 -0.469 3.552 3.960 0.102 0.000 0.217 47 G HA3 -0.469 3.571 3.960 0.133 0.000 0.217 47 G C 0.665 175.595 174.900 0.050 0.000 1.158 47 G CA 2.377 47.541 45.100 0.107 0.000 0.771 47 G HN -0.423 7.844 8.290 0.130 0.101 0.545 48 Q N 2.372 122.174 119.800 0.003 0.000 2.084 48 Q HA -0.250 4.019 4.340 -0.118 0.000 0.202 48 Q C 1.832 177.763 176.000 -0.115 0.000 0.978 48 Q CA 2.522 58.223 55.803 -0.170 0.000 0.844 48 Q CB -0.635 27.747 28.738 -0.593 0.000 0.898 48 Q HN -0.647 7.559 8.270 0.038 0.087 0.426 49 F N 0.636 120.478 119.950 -0.181 0.000 2.161 49 F HA -0.392 4.067 4.527 -0.114 0.000 0.300 49 F C 1.289 177.023 175.800 -0.110 0.000 1.089 49 F CA 3.261 61.159 58.000 -0.168 0.000 1.282 49 F CB 0.015 38.843 39.000 -0.288 0.000 1.010 49 F HN -0.613 7.740 8.300 0.088 0.000 0.485 50 L N -2.319 118.855 121.223 -0.082 0.000 2.093 50 L HA -0.369 3.822 4.340 -0.247 0.000 0.208 50 L C 2.523 179.306 176.870 -0.145 0.000 1.085 50 L CA 3.171 57.931 54.840 -0.133 0.000 0.755 50 L CB -0.280 41.790 42.059 0.018 0.000 0.904 50 L HN -0.210 7.973 8.230 0.080 0.095 0.435 51 V N -0.127 119.729 119.914 -0.095 0.000 2.626 51 V HA -0.360 3.729 4.120 -0.052 0.000 0.252 51 V C 1.184 177.220 176.094 -0.097 0.000 1.067 51 V CA 3.854 66.111 62.300 -0.072 0.000 1.081 51 V CB 0.001 31.799 31.823 -0.042 0.000 0.686 51 V HN 0.096 8.166 8.190 -0.067 0.080 0.468 52 L N -3.853 117.281 121.223 -0.148 0.000 2.653 52 L HA 0.049 4.352 4.340 -0.061 0.000 0.232 52 L C -0.806 175.959 176.870 -0.175 0.000 1.169 52 L CA -0.654 54.116 54.840 -0.117 0.000 0.951 52 L CB -1.177 40.850 42.059 -0.053 0.000 1.181 52 L HN -0.446 7.536 8.230 -0.189 0.135 0.460 53 K N -2.688 117.580 120.400 -0.221 0.000 3.012 53 K HA -0.442 3.753 4.320 -0.208 0.000 0.259 53 K C -1.030 175.395 176.600 -0.291 0.000 0.989 53 K CA 1.034 57.196 56.287 -0.209 0.000 0.728 53 K CB -2.831 29.609 32.500 -0.099 0.000 1.260 53 K HN -0.448 7.492 8.250 -0.205 0.188 0.480 54 K N -9.115 110.905 120.400 -0.634 0.000 3.209 54 K HA -0.460 2.847 4.320 -1.689 0.000 0.289 54 K C -1.051 175.532 176.600 -0.027 0.000 1.191 54 K CA 1.285 57.145 56.287 -0.712 0.000 0.851 54 K CB -1.873 30.396 32.500 -0.384 0.000 1.242 54 K HN -0.381 7.353 8.250 -0.832 0.016 0.480 55 D N 0.471 120.872 120.400 0.002 0.000 2.382 55 D HA -0.095 4.623 4.640 0.131 0.000 0.259 55 D C 0.505 176.982 176.300 0.295 0.000 1.224 55 D CA 0.821 54.904 54.000 0.137 0.000 0.894 55 D CB 0.283 41.130 40.800 0.078 0.000 1.127 55 D HN -0.102 8.028 8.370 -0.109 0.174 0.487 56 E N 5.329 125.676 120.200 0.244 0.000 2.072 56 E HA -0.372 4.163 4.350 0.308 0.000 0.191 56 E C 1.312 177.976 176.600 0.108 0.000 0.985 56 E CA 4.033 60.456 56.400 0.038 0.000 0.801 56 E CB 0.215 29.542 29.700 -0.621 0.000 0.750 56 E HN 0.344 8.807 8.360 0.172 0.000 0.452 57 D N -1.874 118.565 120.400 0.066 0.000 2.144 57 D HA -0.184 4.482 4.640 0.044 0.000 0.200 57 D C 2.227 178.599 176.300 0.119 0.000 0.978 57 D CA 3.173 57.213 54.000 0.066 0.000 0.833 57 D CB -1.003 39.819 40.800 0.037 0.000 0.961 57 D HN 0.366 8.764 8.370 0.046 0.000 0.470 58 L N -1.217 120.095 121.223 0.149 0.000 2.109 58 L HA -0.201 4.217 4.340 0.129 0.000 0.207 58 L C 2.224 179.246 176.870 0.254 0.000 1.086 58 L CA 2.513 57.451 54.840 0.165 0.000 0.760 58 L CB -0.014 42.125 42.059 0.134 0.000 0.910 58 L HN -0.600 7.715 8.230 0.141 0.000 0.437 59 F N 0.297 120.360 119.950 0.189 0.000 2.102 59 F HA -0.438 4.239 4.527 0.250 0.000 0.298 59 F C 1.378 177.371 175.800 0.321 0.000 1.105 59 F CA 3.755 61.927 58.000 0.286 0.000 1.239 59 F CB 0.133 39.386 39.000 0.423 0.000 0.991 59 F HN -0.031 8.533 8.300 0.441 0.000 0.474 60 R N -1.942 118.690 120.500 0.221 0.000 2.073 60 R HA -0.540 3.791 4.340 -0.014 0.000 0.234 60 R C 2.127 178.417 176.300 -0.016 0.000 1.134 60 R CA 4.106 60.239 56.100 0.054 0.000 0.952 60 R CB -0.365 29.987 30.300 0.086 0.000 0.850 60 R HN 0.181 8.662 8.270 0.352 0.000 0.433 61 E N -0.341 119.881 120.200 0.038 0.000 2.110 61 E HA -0.326 4.011 4.350 -0.022 0.000 0.193 61 E C 2.060 178.657 176.600 -0.004 0.000 0.988 61 E CA 2.767 59.175 56.400 0.013 0.000 0.804 61 E CB -0.214 29.513 29.700 0.046 0.000 0.745 61 E HN -0.565 7.845 8.360 0.083 0.000 0.458 62 W N 1.069 122.278 121.300 -0.151 0.000 2.354 62 W HA -0.348 4.248 4.660 -0.108 0.000 0.315 62 W C 1.860 178.225 176.519 -0.256 0.000 1.206 62 W CA 4.196 61.433 57.345 -0.180 0.000 1.290 62 W CB -0.073 29.274 29.460 -0.188 0.000 1.152 62 W HN -0.216 7.992 8.180 0.195 0.088 0.489 63 L N -0.724 120.250 121.223 -0.416 0.000 2.027 63 L HA -0.394 3.127 4.340 -1.366 0.000 0.206 63 L C 1.791 178.366 176.870 -0.492 0.000 1.074 63 L CA 3.427 57.836 54.840 -0.719 0.000 0.745 63 L CB -0.358 41.446 42.059 -0.425 0.000 0.898 63 L HN -0.255 7.880 8.230 -0.159 0.000 0.433 64 K N -0.729 119.495 120.400 -0.293 0.000 2.026 64 K HA -0.409 3.892 4.320 -0.191 -0.096 0.208 64 K C 2.033 178.505 176.600 -0.214 0.000 1.048 64 K CA 3.612 59.777 56.287 -0.203 0.000 0.929 64 K CB -0.314 32.114 32.500 -0.121 0.000 0.713 64 K HN -0.260 7.846 8.250 -0.240 0.000 0.439 65 D N -3.379 116.891 120.400 -0.217 0.000 2.219 65 D HA -0.171 4.388 4.640 -0.136 0.000 0.205 65 D C 1.450 177.597 176.300 -0.255 0.000 0.970 65 D CA 2.695 56.585 54.000 -0.184 0.000 0.851 65 D CB -0.038 40.685 40.800 -0.128 0.000 0.943 65 D HN 0.009 8.146 8.370 -0.206 0.110 0.488 66 T N -1.196 113.097 114.554 -0.435 0.000 2.937 66 T HA -0.073 4.070 4.350 -0.345 0.000 0.260 66 T C 0.708 175.195 174.700 -0.354 0.000 1.051 66 T CA 3.586 65.391 62.100 -0.491 0.000 1.141 66 T CB 0.700 68.972 68.868 -0.993 0.000 0.879 66 T HN -0.053 7.745 8.240 -0.538 0.119 0.459 67 C N -5.918 113.179 119.300 -0.339 0.000 3.685 67 C HA 0.430 4.781 4.460 -0.183 0.000 0.513 67 C C -0.043 174.848 174.990 -0.166 0.000 1.448 67 C CA -1.523 57.359 59.018 -0.226 0.000 2.275 67 C CB 3.096 30.693 27.740 -0.239 0.000 3.373 67 C HN 0.164 8.161 8.230 -0.388 0.000 0.627 68 G N 0.562 109.259 108.800 -0.172 0.000 2.154 68 G HA2 -0.365 3.605 3.960 -0.114 0.000 0.186 68 G HA3 -0.365 3.535 3.960 -0.099 0.000 0.186 68 G C -0.949 173.887 174.900 -0.107 0.000 1.000 68 G CA -0.239 44.789 45.100 -0.120 0.000 0.664 68 G HN -0.274 7.791 8.290 -0.219 0.094 0.513 69 A N -0.858 121.884 122.820 -0.129 0.000 2.547 69 A HA -0.130 4.245 4.320 -0.080 -0.103 0.233 69 A C -1.041 176.501 177.584 -0.070 0.000 1.067 69 A CA 0.601 52.580 52.037 -0.096 0.000 0.763 69 A CB 0.795 19.729 19.000 -0.111 0.000 1.007 69 A HN -0.793 7.253 8.150 -0.173 0.000 0.506 70 N N -0.539 118.133 118.700 -0.046 0.000 2.434 70 N HA -0.066 4.651 4.740 -0.037 0.000 0.266 70 N C 1.138 176.636 175.510 -0.021 0.000 1.223 70 N CA -0.682 52.348 53.050 -0.033 0.000 0.972 70 N CB 1.033 39.505 38.487 -0.024 0.000 1.207 70 N HN -0.124 8.396 8.380 -0.041 -0.165 0.525 71 A N 1.393 124.204 122.820 -0.015 0.000 2.019 71 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 71 A C 1.695 179.285 177.584 0.009 0.000 1.164 71 A CA 3.237 55.272 52.037 -0.003 0.000 0.644 71 A CB -0.229 18.767 19.000 -0.006 0.000 0.805 71 A HN 0.546 8.686 8.150 -0.018 0.000 0.449 72 K N -2.595 117.808 120.400 0.004 0.000 2.103 72 K HA -0.342 3.987 4.320 0.014 0.000 0.204 72 K C 2.404 179.017 176.600 0.022 0.000 1.052 72 K CA 3.267 59.560 56.287 0.011 0.000 0.945 72 K CB -0.402 32.099 32.500 0.002 0.000 0.722 72 K HN 0.122 8.347 8.250 -0.003 0.023 0.443 73 Q N -2.033 117.776 119.800 0.015 0.000 2.119 73 Q HA -0.267 4.086 4.340 0.022 0.000 0.201 73 Q C 2.417 178.452 176.000 0.059 0.000 0.972 73 Q CA 3.424 59.240 55.803 0.022 0.000 0.847 73 Q CB -0.028 28.708 28.738 -0.003 0.000 0.903 73 Q HN -0.347 7.924 8.270 0.003 0.000 0.433 74 S N 0.129 115.868 115.700 0.065 0.000 2.383 74 S HA -0.282 4.291 4.470 0.171 0.000 0.227 74 S C 1.701 176.435 174.600 0.224 0.000 1.026 74 S CA 3.446 61.732 58.200 0.143 0.000 0.981 74 S CB -0.739 62.516 63.200 0.092 0.000 0.818 74 S HN -0.235 8.096 8.310 0.034 0.000 0.472 75 R N 1.475 122.058 120.500 0.140 0.000 2.096 75 R HA -0.323 4.117 4.340 0.166 0.000 0.235 75 R C 2.172 178.572 176.300 0.166 0.000 1.127 75 R CA 3.743 59.928 56.100 0.142 0.000 0.968 75 R CB -0.316 30.025 30.300 0.068 0.000 0.861 75 R HN -0.762 7.561 8.270 0.089 0.000 0.440 76 D N -0.583 119.887 120.400 0.117 0.000 2.144 76 D HA -0.141 4.540 4.640 0.068 0.000 0.200 76 D C 2.265 178.630 176.300 0.109 0.000 0.978 76 D CA 3.114 57.168 54.000 0.089 0.000 0.833 76 D CB -0.450 40.380 40.800 0.051 0.000 0.961 76 D HN -0.642 7.780 8.370 0.095 0.005 0.470 77 C N -0.043 119.347 119.300 0.149 0.000 2.446 77 C HA -0.289 4.168 4.460 -0.004 0.000 0.277 77 C C 1.951 176.945 174.990 0.007 0.000 1.275 77 C CA 4.663 63.751 59.018 0.118 0.000 1.727 77 C CB 0.231 28.159 27.740 0.314 0.000 2.010 77 C HN -0.721 7.617 8.230 0.180 0.000 0.486 78 F N 1.825 121.779 119.950 0.008 0.000 2.046 78 F HA -0.447 3.689 4.527 -0.651 0.000 0.297 78 F C 1.549 177.229 175.800 -0.200 0.000 1.123 78 F CA 4.675 62.546 58.000 -0.216 0.000 1.199 78 F CB 0.001 39.029 39.000 0.046 0.000 0.972 78 F HN 0.202 8.766 8.300 0.440 0.000 0.474 79 G N -2.999 105.906 108.800 0.174 0.000 2.432 79 G HA2 -0.432 3.560 3.960 0.053 0.000 0.219 79 G HA3 -0.432 3.640 3.960 0.187 0.000 0.219 79 G C 0.851 175.767 174.900 0.027 0.000 1.135 79 G CA 2.194 47.353 45.100 0.099 0.000 0.767 79 G HN -0.106 8.402 8.290 0.362 0.000 0.550 80 C N 2.759 122.076 119.300 0.029 0.000 2.453 80 C HA -0.232 4.343 4.460 0.192 0.000 0.277 80 C C 1.628 176.526 174.990 -0.154 0.000 1.262 80 C CA 1.669 60.704 59.018 0.028 0.000 1.718 80 C CB -0.934 26.798 27.740 -0.012 0.000 2.031 80 C HN -0.091 8.062 8.230 0.029 0.094 0.480 81 L N -0.615 120.366 121.223 -0.402 0.000 2.093 81 L HA -0.421 3.742 4.340 -0.295 0.000 0.208 81 L C 2.039 178.594 176.870 -0.525 0.000 1.085 81 L CA 2.993 57.492 54.840 -0.568 0.000 0.755 81 L CB -0.568 40.820 42.059 -1.118 0.000 0.904 81 L HN 0.426 8.274 8.230 -0.446 0.114 0.435 82 R N -0.648 119.438 120.500 -0.691 0.000 2.096 82 R HA -0.450 3.745 4.340 -0.241 0.000 0.235 82 R C 2.024 178.281 176.300 -0.071 0.000 1.127 82 R CA 3.698 59.574 56.100 -0.374 0.000 0.968 82 R CB -0.102 29.908 30.300 -0.483 0.000 0.861 82 R HN 0.485 8.154 8.270 -0.818 0.110 0.440 83 E N -0.651 119.537 120.200 -0.019 0.000 2.107 83 E HA -0.284 4.243 4.350 0.035 -0.157 0.191 83 E C 1.955 178.631 176.600 0.127 0.000 0.982 83 E CA 2.423 58.859 56.400 0.060 0.000 0.809 83 E CB -0.225 29.531 29.700 0.092 0.000 0.756 83 E HN -0.197 8.119 8.360 -0.062 0.007 0.459 84 W N 0.914 122.254 121.300 0.067 0.000 2.358 84 W HA -0.341 4.506 4.660 0.310 0.000 0.303 84 W C 1.355 178.022 176.519 0.245 0.000 1.208 84 W CA 4.501 61.995 57.345 0.248 0.000 1.274 84 W CB 0.147 29.820 29.460 0.355 0.000 1.138 84 W HN -0.453 7.915 8.180 0.313 0.000 0.515 85 C N -1.948 117.604 119.300 0.420 0.000 2.429 85 C HA -0.545 4.112 4.460 0.329 0.000 0.277 85 C C 2.363 177.352 174.990 -0.003 0.000 1.262 85 C CA 5.608 64.784 59.018 0.264 0.000 1.733 85 C CB -1.044 26.886 27.740 0.316 0.000 2.010 85 C HN -0.080 8.402 8.230 0.420 0.000 0.483 86 D N 0.495 120.884 120.400 -0.018 0.000 2.182 86 D HA -0.226 4.381 4.640 -0.056 0.000 0.201 86 D C 0.953 177.124 176.300 -0.215 0.000 0.986 86 D CA 3.219 57.169 54.000 -0.083 0.000 0.847 86 D CB -0.662 40.107 40.800 -0.051 0.000 0.942 86 D HN -0.372 7.931 8.370 0.036 0.089 0.467 87 A N -2.784 119.816 122.820 -0.367 0.000 1.997 87 A HA -0.025 3.992 4.320 -0.504 0.000 0.212 87 A C 0.861 177.858 177.584 -0.977 0.000 1.178 87 A CA 1.736 53.367 52.037 -0.677 0.000 0.698 87 A CB 0.880 19.359 19.000 -0.868 0.000 0.842 87 A HN -0.600 7.234 8.150 -0.308 0.131 0.458 88 F N -4.173 115.319 119.950 -0.764 0.000 2.682 88 F HA 0.246 4.440 4.527 -0.554 0.000 0.308 88 F C -0.258 175.271 175.800 -0.452 0.000 1.093 88 F CA 0.101 57.599 58.000 -0.835 0.000 1.244 88 F CB 2.055 39.895 39.000 -1.934 0.000 1.052 88 F HN 0.163 7.913 8.300 -0.742 0.104 0.573 89 L N 0.000 121.132 121.223 -0.152 0.000 2.949 89 L HA 0.000 4.350 4.340 0.016 0.000 0.249 89 L CA 0.000 54.843 54.840 0.005 0.000 0.813 89 L CB 0.000 42.150 42.059 0.151 0.000 0.961 89 L HN 0.000 7.999 8.230 -0.218 0.100 0.502