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 1f70_10_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKM 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 A HA 0.000 4.320 4.320 0.001 0.000 0.000 1 A C 0.000 177.587 177.584 0.006 0.000 0.000 1 A CA 0.000 52.039 52.037 0.003 0.000 0.000 1 A CB 0.000 19.002 19.000 0.003 0.000 0.000 2 D N 0.685 121.088 120.400 0.005 0.000 2.483 2 D HA -0.219 4.430 4.640 0.016 0.000 0.261 2 D C -0.542 175.766 176.300 0.013 0.000 1.318 2 D CA -0.091 53.915 54.000 0.011 0.000 1.201 2 D CB -1.310 39.493 40.800 0.005 0.000 1.127 2 D HN 0.019 8.390 8.370 0.001 0.000 0.519 3 Q N 0.007 119.817 119.800 0.018 0.000 2.314 3 Q HA 0.219 4.569 4.340 0.016 0.000 0.259 3 Q C -0.552 175.470 176.000 0.035 0.000 0.951 3 Q CA -1.135 54.680 55.803 0.020 0.000 0.909 3 Q CB 1.024 29.770 28.738 0.014 0.000 1.236 3 Q HN -0.199 8.075 8.270 0.018 0.007 0.444 4 L N 6.702 127.956 121.223 0.052 0.000 2.499 4 L HA -0.022 4.523 4.340 0.101 -0.144 0.273 4 L C 1.292 178.190 176.870 0.048 0.000 1.195 4 L CA 0.066 54.958 54.840 0.087 0.000 0.882 4 L CB -0.009 42.139 42.059 0.149 0.000 1.133 4 L HN 0.269 8.525 8.230 0.044 0.000 0.483 5 T N -0.046 114.522 114.554 0.024 0.000 2.849 5 T HA 0.134 4.487 4.350 0.006 0.000 0.284 5 T C 0.738 175.424 174.700 -0.022 0.000 1.004 5 T CA -1.402 60.696 62.100 -0.002 0.000 1.021 5 T CB 2.506 71.365 68.868 -0.014 0.000 1.013 5 T HN -0.026 8.499 8.240 0.029 -0.268 0.527 6 E N 1.519 121.709 120.200 -0.017 0.000 2.085 6 E HA -0.437 3.912 4.350 -0.001 0.000 0.194 6 E C 1.949 178.515 176.600 -0.056 0.000 0.994 6 E CA 4.385 60.774 56.400 -0.019 0.000 0.801 6 E CB -0.640 29.054 29.700 -0.010 0.000 0.743 6 E HN 0.596 8.950 8.360 -0.010 0.000 0.453 7 E N -1.384 118.773 120.200 -0.071 0.000 2.072 7 E HA -0.240 4.060 4.350 -0.084 0.000 0.191 7 E C 2.525 178.996 176.600 -0.215 0.000 0.985 7 E CA 2.970 59.308 56.400 -0.103 0.000 0.801 7 E CB -0.704 28.950 29.700 -0.075 0.000 0.750 7 E HN 0.255 8.575 8.360 -0.053 0.007 0.452 8 Q N -0.525 119.112 119.800 -0.272 0.000 2.124 8 Q HA -0.240 3.687 4.340 -0.688 0.000 0.202 8 Q C 2.884 178.248 176.000 -1.061 0.000 0.977 8 Q CA 2.981 58.397 55.803 -0.645 0.000 0.850 8 Q CB 0.169 28.697 28.738 -0.349 0.000 0.901 8 Q HN -0.603 7.567 8.270 -0.167 0.000 0.429 9 I N -0.382 119.955 120.570 -0.387 0.000 2.252 9 I HA -0.513 3.747 4.170 0.149 0.000 0.245 9 I C 1.465 177.580 176.117 -0.004 0.000 1.102 9 I CA 3.610 64.878 61.300 -0.052 0.000 1.385 9 I CB -0.304 37.761 38.000 0.108 0.000 1.064 9 I HN 0.037 8.036 8.210 -0.211 0.085 0.414 10 A N -0.425 122.347 122.820 -0.080 0.000 1.858 10 A HA -0.396 3.929 4.320 0.008 0.000 0.216 10 A C 1.775 179.337 177.584 -0.037 0.000 1.190 10 A CA 3.503 55.518 52.037 -0.036 0.000 0.617 10 A CB -1.193 17.778 19.000 -0.049 0.000 0.827 10 A HN 0.048 8.059 8.150 -0.114 0.071 0.443 11 E N -0.647 119.469 120.200 -0.140 0.000 2.085 11 E HA -0.314 4.043 4.350 0.011 0.000 0.194 11 E C 2.446 179.139 176.600 0.155 0.000 0.994 11 E CA 2.869 59.240 56.400 -0.048 0.000 0.801 11 E CB 0.052 29.676 29.700 -0.127 0.000 0.743 11 E HN -0.344 7.873 8.360 -0.239 0.000 0.453 12 F N -2.230 117.854 119.950 0.223 0.000 2.134 12 F HA -0.244 4.476 4.527 0.322 0.000 0.299 12 F C 2.129 178.141 175.800 0.354 0.000 1.097 12 F CA 1.114 59.321 58.000 0.345 0.000 1.264 12 F CB -1.058 38.212 39.000 0.452 0.000 1.001 12 F HN -0.395 7.671 8.300 -0.381 0.005 0.479 13 K N 0.166 120.817 120.400 0.419 0.000 2.057 13 K HA -0.411 3.710 4.320 -0.332 0.000 0.207 13 K C 2.135 178.751 176.600 0.027 0.000 1.049 13 K CA 3.803 60.056 56.287 -0.057 0.000 0.931 13 K CB -0.183 32.130 32.500 -0.313 0.000 0.714 13 K HN 0.081 8.483 8.250 0.384 0.078 0.440 14 E N -0.885 119.356 120.200 0.070 0.000 2.051 14 E HA -0.314 4.048 4.350 0.020 0.000 0.192 14 E C 2.434 179.107 176.600 0.121 0.000 0.991 14 E CA 2.954 59.391 56.400 0.062 0.000 0.799 14 E CB -0.132 29.599 29.700 0.051 0.000 0.748 14 E HN -0.118 8.291 8.360 0.081 0.000 0.449 15 A N -0.570 122.365 122.820 0.192 0.000 1.902 15 A HA -0.264 4.192 4.320 0.228 0.000 0.217 15 A C 1.662 179.396 177.584 0.251 0.000 1.181 15 A CA 2.975 55.153 52.037 0.235 0.000 0.623 15 A CB -0.431 18.724 19.000 0.258 0.000 0.818 15 A HN -0.401 7.878 8.150 0.216 0.000 0.443 16 F N -1.126 118.840 119.950 0.026 0.000 2.134 16 F HA -0.373 4.067 4.527 -0.146 0.000 0.299 16 F C 1.895 177.708 175.800 0.022 0.000 1.097 16 F CA 2.920 60.880 58.000 -0.067 0.000 1.264 16 F CB 0.588 39.530 39.000 -0.097 0.000 1.001 16 F HN 0.000 8.425 8.300 0.332 0.074 0.479 17 S N 0.423 116.234 115.700 0.185 0.000 2.399 17 S HA -0.405 4.127 4.470 0.102 0.000 0.231 17 S C 2.100 176.681 174.600 -0.033 0.000 1.022 17 S CA 3.219 61.458 58.200 0.066 0.000 0.983 17 S CB -0.089 63.124 63.200 0.020 0.000 0.803 17 S HN 0.430 8.674 8.310 0.192 0.182 0.480 18 L N 0.798 122.001 121.223 -0.033 0.000 2.127 18 L HA -0.289 3.905 4.340 -0.243 0.000 0.211 18 L C 0.473 177.011 176.870 -0.553 0.000 1.089 18 L CA 2.498 57.175 54.840 -0.271 0.000 0.757 18 L CB 0.021 41.900 42.059 -0.300 0.000 0.899 18 L HN -0.705 7.543 8.230 0.063 0.020 0.434 19 F N -7.696 112.135 119.950 -0.197 0.000 2.641 19 F HA -0.021 4.416 4.527 -0.149 0.000 0.302 19 F C -1.156 174.497 175.800 -0.245 0.000 1.098 19 F CA -0.890 56.977 58.000 -0.221 0.000 1.318 19 F CB 0.168 39.003 39.000 -0.274 0.000 1.035 19 F HN -0.893 7.479 8.300 0.163 0.026 0.551 20 D N 1.306 121.636 120.400 -0.117 0.000 2.500 20 D HA 0.209 4.799 4.640 -0.084 0.000 0.219 20 D C 0.900 177.161 176.300 -0.064 0.000 1.137 20 D CA -2.090 51.860 54.000 -0.084 0.000 0.946 20 D CB -0.958 39.824 40.800 -0.030 0.000 1.022 20 D HN -0.478 7.613 8.370 -0.126 0.204 0.518 21 K N 3.911 124.275 120.400 -0.060 0.000 2.217 21 K HA -0.065 4.209 4.320 -0.077 0.000 0.202 21 K C 0.811 177.390 176.600 -0.034 0.000 1.051 21 K CA 1.701 57.954 56.287 -0.058 0.000 0.952 21 K CB -0.093 32.376 32.500 -0.051 0.000 0.736 21 K HN -0.099 8.120 8.250 -0.052 0.000 0.453 22 D N -4.001 116.388 120.400 -0.018 0.000 2.349 22 D HA 0.103 4.736 4.640 -0.012 0.000 0.214 22 D C 0.510 176.810 176.300 -0.001 0.000 1.063 22 D CA -0.261 53.735 54.000 -0.007 0.000 0.847 22 D CB 0.160 40.961 40.800 0.002 0.000 0.933 22 D HN -0.469 7.964 8.370 -0.015 -0.072 0.513 23 G N 0.214 109.014 108.800 0.000 0.000 2.221 23 G HA2 -0.356 3.685 3.960 0.008 0.000 0.265 23 G HA3 -0.356 3.605 3.960 0.001 0.000 0.265 23 G C -0.113 174.803 174.900 0.026 0.000 1.041 23 G CA 0.723 45.828 45.100 0.008 0.000 0.807 23 G HN -0.250 8.148 8.290 -0.007 -0.111 0.502 24 D N -0.097 120.327 120.400 0.041 0.000 2.369 24 D HA 0.037 4.705 4.640 0.045 0.000 0.211 24 D C 1.201 177.557 176.300 0.095 0.000 1.077 24 D CA -1.466 52.568 54.000 0.056 0.000 0.842 24 D CB 0.142 40.974 40.800 0.053 0.000 0.947 24 D HN -0.507 8.161 8.370 0.038 -0.275 0.509 25 G N 0.437 109.314 108.800 0.128 0.000 2.143 25 G HA2 -0.396 3.742 3.960 0.241 0.000 0.248 25 G HA3 -0.396 3.655 3.960 0.151 0.000 0.248 25 G C -1.588 173.554 174.900 0.403 0.000 0.991 25 G CA 0.631 45.863 45.100 0.220 0.000 0.689 25 G HN 0.648 9.513 8.290 0.103 -0.514 0.522 26 T N -4.122 110.618 114.554 0.310 0.000 2.906 26 T HA 0.823 5.626 4.350 0.586 -0.100 0.295 26 T C -1.849 172.904 174.700 0.087 0.000 1.075 26 T CA -2.508 59.787 62.100 0.324 0.000 1.005 26 T CB 3.233 72.217 68.868 0.192 0.000 1.136 26 T HN -0.831 7.699 8.240 0.187 -0.178 0.498 27 I N -3.813 116.772 120.570 0.025 0.000 2.934 27 I HA 0.701 4.795 4.170 -0.127 0.000 0.306 27 I C -1.635 174.470 176.117 -0.020 0.000 1.110 27 I CA -2.474 58.734 61.300 -0.153 0.000 1.019 27 I CB 4.098 41.796 38.000 -0.502 0.000 1.227 27 I HN 0.890 9.233 8.210 0.221 0.000 0.434 28 T N -0.694 113.847 114.554 -0.022 0.000 2.849 28 T HA 0.408 4.776 4.350 0.028 0.000 0.284 28 T C 2.180 176.885 174.700 0.008 0.000 1.004 28 T CA -1.473 60.633 62.100 0.009 0.000 1.021 28 T CB 1.929 70.802 68.868 0.008 0.000 1.013 28 T HN -0.225 8.201 8.240 -0.037 -0.208 0.527 29 T N 0.497 115.065 114.554 0.022 0.000 2.833 29 T HA -0.315 4.057 4.350 0.037 0.000 0.269 29 T C 1.922 176.623 174.700 0.002 0.000 1.054 29 T CA 3.894 66.007 62.100 0.022 0.000 1.135 29 T CB -0.398 68.483 68.868 0.022 0.000 0.869 29 T HN 0.206 8.461 8.240 0.026 0.000 0.466 30 K N 1.111 121.510 120.400 -0.002 0.000 2.283 30 K HA -0.201 4.114 4.320 -0.008 0.000 0.202 30 K C 1.324 177.907 176.600 -0.029 0.000 1.048 30 K CA 2.714 58.996 56.287 -0.009 0.000 0.948 30 K CB -0.491 32.009 32.500 0.001 0.000 0.742 30 K HN 0.309 8.544 8.250 0.004 0.017 0.458 31 E N -3.450 116.720 120.200 -0.050 0.000 2.474 31 E HA 0.026 4.312 4.350 -0.107 0.000 0.195 31 E C 0.596 177.059 176.600 -0.229 0.000 1.039 31 E CA 0.029 56.353 56.400 -0.127 0.000 0.881 31 E CB 0.157 29.805 29.700 -0.088 0.000 0.970 31 E HN -0.708 7.480 8.360 -0.036 0.150 0.486 32 L N 0.880 122.038 121.223 -0.109 0.000 2.017 32 L HA -0.350 3.966 4.340 -0.040 0.000 0.208 32 L C 1.232 178.062 176.870 -0.066 0.000 1.073 32 L CA 3.818 58.635 54.840 -0.038 0.000 0.745 32 L CB -0.263 41.831 42.059 0.059 0.000 0.894 32 L HN -0.579 7.443 8.230 -0.058 0.173 0.432 33 G N -3.768 104.993 108.800 -0.065 0.000 2.446 33 G HA2 -0.445 3.494 3.960 -0.035 0.000 0.217 33 G HA3 -0.445 3.487 3.960 -0.046 0.000 0.217 33 G C 0.885 175.722 174.900 -0.105 0.000 1.168 33 G CA 2.610 47.675 45.100 -0.059 0.000 0.771 33 G HN 0.451 8.709 8.290 -0.053 0.000 0.551 34 T N 4.208 118.656 114.554 -0.176 0.000 2.746 34 T HA -0.361 3.929 4.350 -0.100 0.000 0.267 34 T C 2.028 176.496 174.700 -0.387 0.000 1.039 34 T CA 4.765 66.729 62.100 -0.226 0.000 1.142 34 T CB -0.399 68.335 68.868 -0.224 0.000 0.866 34 T HN -0.384 7.755 8.240 -0.169 0.000 0.444 35 V N 2.622 122.158 119.914 -0.631 0.000 2.343 35 V HA -0.384 3.339 4.120 -0.661 0.000 0.247 35 V C 2.466 178.501 176.094 -0.098 0.000 1.051 35 V CA 4.429 66.412 62.300 -0.529 0.000 1.036 35 V CB -0.804 30.717 31.823 -0.504 0.000 0.654 35 V HN -0.085 7.731 8.190 -0.623 0.000 0.451 36 M N -0.980 118.606 119.600 -0.024 0.000 2.086 36 M HA -0.510 4.036 4.480 0.109 0.000 0.261 36 M C 2.671 178.987 176.300 0.028 0.000 1.067 36 M CA 4.618 59.946 55.300 0.046 0.000 1.116 36 M CB -0.250 32.361 32.600 0.018 0.000 1.348 36 M HN 0.080 8.253 8.290 -0.066 0.078 0.407 37 R N -1.406 119.093 120.500 -0.002 0.000 2.081 37 R HA -0.214 4.364 4.340 0.023 -0.225 0.235 37 R C 3.450 179.779 176.300 0.047 0.000 1.131 37 R CA 3.095 59.206 56.100 0.018 0.000 0.960 37 R CB 0.004 30.310 30.300 0.009 0.000 0.856 37 R HN 0.328 8.577 8.270 -0.035 0.000 0.436 38 S N 0.441 116.174 115.700 0.055 0.000 2.447 38 S HA -0.179 4.354 4.470 0.105 0.000 0.233 38 S C 0.810 175.482 174.600 0.120 0.000 1.006 38 S CA 3.156 61.421 58.200 0.108 0.000 0.957 38 S CB -0.239 63.066 63.200 0.175 0.000 0.773 38 S HN 0.015 8.246 8.310 0.011 0.085 0.507 39 L N -0.460 120.837 121.223 0.123 0.000 2.554 39 L HA 0.105 4.562 4.340 0.195 0.000 0.226 39 L C 0.325 177.272 176.870 0.129 0.000 1.137 39 L CA -0.025 54.915 54.840 0.167 0.000 0.863 39 L CB 0.033 42.216 42.059 0.207 0.000 0.985 39 L HN -0.798 7.327 8.230 0.096 0.162 0.451 40 G N -1.765 107.089 108.800 0.090 0.000 2.215 40 G HA2 -0.341 3.654 3.960 0.059 0.000 0.198 40 G HA3 -0.341 3.665 3.960 0.077 0.000 0.198 40 G C -1.272 173.658 174.900 0.051 0.000 1.047 40 G CA -0.493 44.648 45.100 0.069 0.000 0.747 40 G HN -0.538 7.615 8.290 0.081 0.186 0.495 41 Q N -0.859 118.965 119.800 0.040 0.000 2.413 41 Q HA 0.180 4.530 4.340 0.018 0.000 0.276 41 Q C -1.900 174.107 176.000 0.012 0.000 1.099 41 Q CA -1.118 54.696 55.803 0.019 0.000 0.814 41 Q CB 3.534 32.276 28.738 0.007 0.000 1.379 41 Q HN -0.484 7.812 8.270 0.044 0.000 0.436 42 N N 1.119 119.822 118.700 0.004 0.000 2.804 42 N HA 0.310 5.052 4.740 0.003 0.000 0.251 42 N C -2.022 173.484 175.510 -0.006 0.000 1.250 42 N CA -2.830 50.221 53.050 0.002 0.000 0.820 42 N CB 0.575 39.065 38.487 0.005 0.000 1.156 42 N HN 0.215 8.596 8.380 0.002 0.000 0.512 43 P HA 0.329 4.851 4.420 -0.018 -0.113 0.282 43 P C -0.582 176.710 177.300 -0.013 0.000 1.249 43 P CA -0.783 62.307 63.100 -0.016 0.000 0.806 43 P CB 1.379 33.065 31.700 -0.023 0.000 0.984 44 T N -0.952 113.594 114.554 -0.014 0.000 2.816 44 T HA 0.063 4.408 4.350 -0.008 0.000 0.282 44 T C 1.231 175.924 174.700 -0.012 0.000 0.993 44 T CA -1.714 60.379 62.100 -0.011 0.000 0.994 44 T CB 1.277 70.139 68.868 -0.010 0.000 1.025 44 T HN -0.265 8.197 8.240 -0.016 -0.232 0.529 45 E N 0.829 121.024 120.200 -0.009 0.000 2.077 45 E HA -0.399 3.945 4.350 -0.010 0.000 0.193 45 E C 2.238 178.831 176.600 -0.011 0.000 0.989 45 E CA 3.865 60.259 56.400 -0.009 0.000 0.800 45 E CB -0.610 29.086 29.700 -0.006 0.000 0.746 45 E HN 0.476 8.832 8.360 -0.008 0.000 0.452 46 A N -1.164 121.650 122.820 -0.011 0.000 1.933 46 A HA -0.166 4.148 4.320 -0.011 0.000 0.218 46 A C 2.312 179.887 177.584 -0.016 0.000 1.175 46 A CA 3.024 55.054 52.037 -0.012 0.000 0.628 46 A CB -0.645 18.349 19.000 -0.011 0.000 0.814 46 A HN 0.239 8.383 8.150 -0.010 0.000 0.444 47 E N -1.181 119.008 120.200 -0.018 0.000 2.106 47 E HA -0.370 3.965 4.350 -0.025 0.000 0.192 47 E C 2.428 179.012 176.600 -0.026 0.000 0.984 47 E CA 2.887 59.273 56.400 -0.024 0.000 0.806 47 E CB -0.104 29.581 29.700 -0.026 0.000 0.750 47 E HN -0.727 7.615 8.360 -0.016 0.008 0.458 48 L N -0.745 120.464 121.223 -0.022 0.000 2.056 48 L HA -0.401 3.923 4.340 -0.026 0.000 0.207 48 L C 2.230 179.090 176.870 -0.017 0.000 1.078 48 L CA 3.344 58.171 54.840 -0.021 0.000 0.749 48 L CB -0.193 41.856 42.059 -0.017 0.000 0.901 48 L HN -0.102 8.021 8.230 -0.019 0.096 0.433 49 Q N -1.293 118.499 119.800 -0.014 0.000 2.124 49 Q HA -0.436 3.898 4.340 -0.009 0.000 0.202 49 Q C 2.496 178.488 176.000 -0.013 0.000 0.977 49 Q CA 3.541 59.337 55.803 -0.011 0.000 0.850 49 Q CB -0.295 28.437 28.738 -0.009 0.000 0.901 49 Q HN 0.215 8.477 8.270 -0.014 0.000 0.429 50 D N 0.408 120.797 120.400 -0.018 0.000 2.117 50 D HA -0.214 4.416 4.640 -0.017 0.000 0.198 50 D C 2.210 178.495 176.300 -0.025 0.000 0.982 50 D CA 3.283 57.271 54.000 -0.021 0.000 0.828 50 D CB 0.037 40.823 40.800 -0.024 0.000 0.967 50 D HN -0.309 8.043 8.370 -0.018 0.007 0.464 51 M N -1.691 117.890 119.600 -0.031 0.000 2.213 51 M HA -0.345 4.107 4.480 -0.048 0.000 0.263 51 M C 2.420 178.706 176.300 -0.023 0.000 1.062 51 M CA 2.894 58.171 55.300 -0.039 0.000 1.105 51 M CB -0.424 32.146 32.600 -0.050 0.000 1.385 51 M HN -0.449 7.823 8.290 -0.030 0.000 0.417 52 I N 0.653 121.215 120.570 -0.013 0.000 2.286 52 I HA -0.569 3.605 4.170 0.007 0.000 0.245 52 I C 1.853 177.969 176.117 -0.001 0.000 1.104 52 I CA 4.089 65.388 61.300 -0.001 0.000 1.397 52 I CB -0.418 37.583 38.000 0.001 0.000 1.072 52 I HN 0.140 8.225 8.210 -0.015 0.115 0.417 53 N N -1.034 117.662 118.700 -0.006 0.000 2.309 53 N HA -0.284 4.455 4.740 -0.002 0.000 0.182 53 N C 2.041 177.546 175.510 -0.008 0.000 1.018 53 N CA 2.877 55.923 53.050 -0.005 0.000 0.876 53 N CB -0.406 38.076 38.487 -0.008 0.000 0.972 53 N HN 0.020 8.394 8.380 -0.009 0.000 0.434 54 E N -0.862 119.330 120.200 -0.014 0.000 2.051 54 E HA -0.165 4.176 4.350 -0.016 0.000 0.189 54 E C 2.352 178.944 176.600 -0.013 0.000 0.979 54 E CA 2.152 58.541 56.400 -0.018 0.000 0.803 54 E CB -0.194 29.488 29.700 -0.030 0.000 0.761 54 E HN -0.567 7.760 8.360 -0.017 0.023 0.451 55 V N -1.675 118.234 119.914 -0.009 0.000 2.809 55 V HA -0.256 3.862 4.120 -0.003 0.000 0.256 55 V C 0.942 177.045 176.094 0.015 0.000 1.080 55 V CA 2.796 65.098 62.300 0.004 0.000 1.102 55 V CB -0.253 31.580 31.823 0.018 0.000 0.705 55 V HN -0.677 7.506 8.190 -0.012 0.000 0.475 56 D N -0.701 119.707 120.400 0.013 0.000 3.035 56 D HA 0.144 4.797 4.640 0.021 0.000 0.290 56 D C -0.337 175.969 176.300 0.009 0.000 1.360 56 D CA -2.326 51.684 54.000 0.016 0.000 0.862 56 D CB -0.586 40.225 40.800 0.018 0.000 1.078 56 D HN -0.725 7.613 8.370 0.007 0.036 0.487 57 A N -0.251 122.573 122.820 0.006 0.000 1.940 57 A HA -0.291 4.029 4.320 0.000 0.000 0.219 57 A C 0.843 178.430 177.584 0.004 0.000 1.176 57 A CA 2.616 54.655 52.037 0.002 0.000 0.631 57 A CB -0.399 18.600 19.000 -0.001 0.000 0.814 57 A HN -0.493 7.588 8.150 0.005 0.072 0.446 58 D N -2.428 117.976 120.400 0.007 0.000 2.317 58 D HA -0.056 4.588 4.640 0.006 0.000 0.211 58 D C 0.891 177.196 176.300 0.009 0.000 0.966 58 D CA -0.210 53.795 54.000 0.008 0.000 0.876 58 D CB 0.303 41.110 40.800 0.011 0.000 0.927 58 D HN -0.277 8.085 8.370 0.009 0.013 0.519 59 G N -1.067 107.739 108.800 0.011 0.000 2.145 59 G HA2 -0.333 3.766 3.960 0.010 0.000 0.176 59 G HA3 -0.333 3.632 3.960 0.009 0.000 0.176 59 G C -0.032 174.877 174.900 0.015 0.000 1.013 59 G CA 0.039 45.145 45.100 0.011 0.000 0.689 59 G HN 0.106 8.382 8.290 0.012 0.021 0.506 60 N N -0.222 118.489 118.700 0.019 0.000 2.270 60 N HA 0.052 4.803 4.740 0.019 0.000 0.198 60 N C 0.884 176.410 175.510 0.026 0.000 1.117 60 N CA -1.838 51.225 53.050 0.022 0.000 0.845 60 N CB -0.289 38.213 38.487 0.026 0.000 0.980 60 N HN 0.140 8.704 8.380 0.020 -0.172 0.486 61 G N 1.409 110.224 108.800 0.025 0.000 2.379 61 G HA2 -0.454 3.553 3.960 0.025 0.000 0.297 61 G HA3 -0.454 3.519 3.960 0.021 0.000 0.297 61 G C -1.258 173.664 174.900 0.036 0.000 1.004 61 G CA 1.485 46.601 45.100 0.026 0.000 0.921 61 G HN 0.696 9.629 8.290 0.022 -0.630 0.511 62 T N -3.747 110.835 114.554 0.047 0.000 2.916 62 T HA 0.474 4.861 4.350 0.061 0.000 0.305 62 T C -1.238 173.519 174.700 0.096 0.000 1.119 62 T CA -1.559 60.581 62.100 0.066 0.000 1.008 62 T CB 3.391 72.297 68.868 0.064 0.000 1.129 62 T HN -0.852 7.547 8.240 0.046 -0.132 0.480 63 I N 3.520 124.174 120.570 0.141 0.000 2.498 63 I HA 0.484 4.906 4.170 0.164 -0.153 0.290 63 I C -1.657 174.655 176.117 0.325 0.000 1.032 63 I CA -1.308 60.119 61.300 0.212 0.000 1.073 63 I CB 3.529 41.687 38.000 0.262 0.000 1.251 63 I HN 0.978 9.267 8.210 0.131 0.000 0.426 64 D N 5.309 125.868 120.400 0.266 0.000 2.387 64 D HA 0.439 5.322 4.640 0.405 0.000 0.255 64 D C 0.300 176.683 176.300 0.137 0.000 1.081 64 D CA -2.330 51.831 54.000 0.270 0.000 0.994 64 D CB 1.410 42.299 40.800 0.149 0.000 1.127 64 D HN -0.192 8.509 8.370 0.186 -0.220 0.513 65 F N 1.156 120.906 119.950 -0.334 0.000 2.091 65 F HA -0.199 3.413 4.527 -1.525 0.000 0.299 65 F C -1.477 174.180 175.800 -0.238 0.000 1.103 65 F CA 4.972 62.507 58.000 -0.774 0.000 1.228 65 F CB -1.854 36.703 39.000 -0.738 0.000 0.984 65 F HN -0.297 8.047 8.300 0.072 0.000 0.477 66 P HA -0.274 3.929 4.420 -0.363 0.000 0.217 66 P C 1.848 179.041 177.300 -0.179 0.000 1.150 66 P CA 2.905 65.867 63.100 -0.231 0.000 0.832 66 P CB -0.573 31.084 31.700 -0.073 0.000 0.787 67 E N -0.899 119.254 120.200 -0.078 0.000 2.106 67 E HA -0.316 3.993 4.350 -0.067 0.000 0.192 67 E C 2.320 178.885 176.600 -0.059 0.000 0.984 67 E CA 2.877 59.251 56.400 -0.043 0.000 0.806 67 E CB -0.436 29.279 29.700 0.025 0.000 0.750 67 E HN 0.031 8.718 8.360 -0.035 -0.348 0.458 68 F N 1.358 121.200 119.950 -0.180 0.000 2.186 68 F HA -0.317 4.163 4.527 -0.079 0.000 0.299 68 F C 1.225 176.840 175.800 -0.309 0.000 1.090 68 F CA 3.590 61.491 58.000 -0.165 0.000 1.307 68 F CB 0.369 39.345 39.000 -0.041 0.000 1.019 68 F HN -0.321 7.936 8.300 0.073 0.087 0.489 69 L N -1.634 119.389 121.223 -0.333 0.000 2.093 69 L HA -0.490 3.636 4.340 -0.357 0.000 0.208 69 L C 1.953 178.639 176.870 -0.306 0.000 1.085 69 L CA 3.475 58.087 54.840 -0.379 0.000 0.755 69 L CB -0.423 41.367 42.059 -0.447 0.000 0.904 69 L HN 0.360 8.263 8.230 -0.382 0.098 0.435 70 T N 1.830 116.235 114.554 -0.248 0.000 2.821 70 T HA -0.422 3.835 4.350 -0.156 0.000 0.267 70 T C 2.152 176.717 174.700 -0.225 0.000 1.046 70 T CA 4.864 66.852 62.100 -0.186 0.000 1.139 70 T CB -0.123 68.666 68.868 -0.132 0.000 0.871 70 T HN -0.089 7.931 8.240 -0.234 0.080 0.454 71 M N 0.884 120.307 119.600 -0.296 0.000 2.159 71 M HA -0.475 3.869 4.480 -0.226 0.000 0.263 71 M C 1.729 177.795 176.300 -0.391 0.000 1.063 71 M CA 4.530 59.637 55.300 -0.321 0.000 1.110 71 M CB -0.241 32.136 32.600 -0.372 0.000 1.374 71 M HN -0.377 7.728 8.290 -0.309 0.000 0.411 72 M N -1.302 117.967 119.600 -0.552 0.000 2.086 72 M HA -0.326 3.828 4.480 -0.543 0.000 0.261 72 M C 2.188 178.302 176.300 -0.309 0.000 1.067 72 M CA 2.574 57.545 55.300 -0.548 0.000 1.116 72 M CB -1.159 30.966 32.600 -0.791 0.000 1.348 72 M HN -0.178 7.643 8.290 -0.646 0.082 0.407 73 A N -1.362 121.320 122.820 -0.232 0.000 1.933 73 A HA -0.280 3.994 4.320 -0.077 0.000 0.218 73 A C 2.193 179.713 177.584 -0.108 0.000 1.175 73 A CA 2.849 54.814 52.037 -0.120 0.000 0.628 73 A CB -0.653 18.294 19.000 -0.089 0.000 0.814 73 A HN 0.103 8.093 8.150 -0.266 0.000 0.444 74 R N -3.675 116.746 120.500 -0.131 0.000 2.115 74 R HA -0.212 4.081 4.340 -0.078 0.000 0.230 74 R C 2.172 178.413 176.300 -0.099 0.000 1.111 74 R CA 1.638 57.677 56.100 -0.102 0.000 0.976 74 R CB 0.027 30.263 30.300 -0.106 0.000 0.870 74 R HN -0.444 7.717 8.270 -0.164 0.010 0.445 75 K N -2.883 117.439 120.400 -0.130 0.000 2.228 75 K HA -0.122 4.143 4.320 -0.092 0.000 0.202 75 K C 0.656 177.207 176.600 -0.082 0.000 1.051 75 K CA 0.837 57.057 56.287 -0.113 0.000 0.960 75 K CB 0.453 32.861 32.500 -0.154 0.000 0.743 75 K HN -0.533 7.511 8.250 -0.172 0.103 0.458 76 M N 0.000 119.553 119.600 -0.078 0.000 2.572 76 M HA 0.000 4.464 4.480 -0.026 0.000 0.227 76 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 76 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 76 M HN 0.000 8.107 8.290 -0.102 0.122 0.411