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 1wu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLGVLAAAI AVGLGALGAG IGNGLIVSRT IEGIARQPEL RPVLQTTMFI DATA SEQUENCE GVALVEALPI IGVVFSFIYL GR 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 0.000 1 M C 0.000 176.295 176.300 -0.009 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 2 S N 0.087 115.778 115.700 -0.014 0.000 2.714 2 S HA 0.283 4.743 4.470 -0.017 0.000 0.280 2 S C -0.701 173.880 174.600 -0.031 0.000 1.200 2 S CA -0.747 57.442 58.200 -0.019 0.000 0.900 2 S CB 1.117 64.308 63.200 -0.015 0.000 1.235 2 S HN -0.287 8.014 8.310 -0.016 0.000 0.512 3 L N -2.047 119.155 121.223 -0.035 0.000 2.253 3 L HA 0.438 4.735 4.340 -0.072 0.000 0.205 3 L C 1.051 177.888 176.870 -0.055 0.000 1.078 3 L CA 1.059 55.866 54.840 -0.055 0.000 0.805 3 L CB 0.102 42.131 42.059 -0.050 0.000 0.963 3 L HN 0.286 8.500 8.230 -0.027 0.000 0.459 4 G N 0.007 108.786 108.800 -0.035 0.000 2.446 4 G HA2 -0.314 3.628 3.960 -0.029 0.000 0.217 4 G HA3 -0.314 3.634 3.960 -0.019 0.000 0.217 4 G C 1.234 176.119 174.900 -0.025 0.000 1.168 4 G CA 2.309 47.393 45.100 -0.027 0.000 0.771 4 G HN -0.162 8.112 8.290 -0.028 0.000 0.551 5 V N 2.699 122.600 119.914 -0.022 0.000 2.490 5 V HA -0.246 3.869 4.120 -0.009 0.000 0.250 5 V C 1.094 177.176 176.094 -0.020 0.000 1.061 5 V CA 2.612 64.903 62.300 -0.015 0.000 1.064 5 V CB -0.216 31.601 31.823 -0.010 0.000 0.670 5 V HN -0.138 8.039 8.190 -0.022 0.000 0.461 6 L N -0.314 120.884 121.223 -0.043 0.000 1.989 6 L HA -0.416 3.899 4.340 -0.043 0.000 0.211 6 L C 1.588 178.419 176.870 -0.064 0.000 1.071 6 L CA 3.014 57.813 54.840 -0.068 0.000 0.749 6 L CB -0.618 41.366 42.059 -0.125 0.000 0.890 6 L HN -0.752 7.337 8.230 -0.048 0.112 0.431 7 A N -2.600 120.178 122.820 -0.071 0.000 1.978 7 A HA -0.395 3.896 4.320 -0.048 0.000 0.220 7 A C 1.701 179.290 177.584 0.008 0.000 1.170 7 A CA 2.963 54.977 52.037 -0.038 0.000 0.636 7 A CB -1.046 17.933 19.000 -0.036 0.000 0.810 7 A HN -0.013 8.091 8.150 -0.077 0.000 0.448 8 A N -3.172 119.649 122.820 0.002 0.000 1.969 8 A HA -0.186 4.142 4.320 0.014 0.000 0.218 8 A C 1.716 179.321 177.584 0.034 0.000 1.169 8 A CA 2.586 54.632 52.037 0.014 0.000 0.635 8 A CB -0.723 18.280 19.000 0.006 0.000 0.810 8 A HN -0.150 7.861 8.150 -0.010 0.133 0.445 9 A N -1.392 121.452 122.820 0.040 0.000 1.968 9 A HA -0.209 4.147 4.320 0.061 0.000 0.217 9 A C 2.023 179.689 177.584 0.137 0.000 1.169 9 A CA 2.548 54.626 52.037 0.069 0.000 0.638 9 A CB -0.667 18.366 19.000 0.054 0.000 0.812 9 A HN -0.314 7.706 8.150 0.021 0.142 0.446 10 I N -0.224 120.446 120.570 0.166 0.000 2.235 10 I HA -0.449 4.056 4.170 0.558 0.000 0.241 10 I C 1.288 177.502 176.117 0.162 0.000 1.085 10 I CA 3.865 65.374 61.300 0.347 0.000 1.378 10 I CB 0.331 38.580 38.000 0.414 0.000 1.076 10 I HN -0.442 7.705 8.210 0.104 0.126 0.415 11 A N -0.867 121.994 122.820 0.068 0.000 2.076 11 A HA -0.253 4.036 4.320 -0.051 0.000 0.220 11 A C 2.245 179.828 177.584 -0.002 0.000 1.160 11 A CA 3.143 55.179 52.037 -0.002 0.000 0.653 11 A CB -0.965 18.036 19.000 0.002 0.000 0.801 11 A HN 0.404 8.486 8.150 0.071 0.111 0.455 12 V N -1.026 118.910 119.914 0.036 0.000 2.302 12 V HA -0.330 3.799 4.120 0.016 0.000 0.243 12 V C 1.587 177.707 176.094 0.043 0.000 1.036 12 V CA 3.638 65.958 62.300 0.034 0.000 1.020 12 V CB -0.061 31.788 31.823 0.044 0.000 0.657 12 V HN -0.458 7.629 8.190 0.063 0.141 0.453 13 G N -0.827 108.033 108.800 0.099 0.000 2.442 13 G HA2 -0.300 3.727 3.960 0.113 0.000 0.219 13 G HA3 -0.300 3.823 3.960 0.272 0.000 0.219 13 G C 1.372 176.296 174.900 0.040 0.000 1.141 13 G CA 2.342 47.526 45.100 0.139 0.000 0.763 13 G HN -0.392 7.984 8.290 0.144 0.000 0.554 14 L N 0.468 121.634 121.223 -0.094 0.000 2.156 14 L HA -0.118 4.079 4.340 -0.239 0.000 0.208 14 L C 1.389 178.199 176.870 -0.101 0.000 1.095 14 L CA 2.279 56.989 54.840 -0.217 0.000 0.770 14 L CB -0.466 41.359 42.059 -0.389 0.000 0.914 14 L HN 0.120 8.291 8.230 -0.083 0.009 0.439 15 G N -1.010 107.756 108.800 -0.057 0.000 2.394 15 G HA2 -0.321 3.614 3.960 -0.041 0.000 0.215 15 G HA3 -0.321 3.625 3.960 -0.023 0.000 0.215 15 G C 0.531 175.421 174.900 -0.017 0.000 1.165 15 G CA 1.836 46.916 45.100 -0.033 0.000 0.784 15 G HN -0.369 7.771 8.290 -0.044 0.123 0.535 16 A N 0.968 123.787 122.820 -0.002 0.000 2.119 16 A HA -0.040 4.283 4.320 0.004 0.000 0.217 16 A C 0.912 178.501 177.584 0.008 0.000 1.153 16 A CA 2.008 54.050 52.037 0.007 0.000 0.692 16 A CB -0.698 18.313 19.000 0.020 0.000 0.799 16 A HN 0.507 8.554 8.150 0.005 0.107 0.458 17 L N -1.288 119.936 121.223 0.002 0.000 2.007 17 L HA -0.145 4.207 4.340 0.020 0.000 0.205 17 L C 2.161 179.027 176.870 -0.007 0.000 1.073 17 L CA 2.889 57.731 54.840 0.004 0.000 0.744 17 L CB -0.232 41.825 42.059 -0.003 0.000 0.898 17 L HN -0.623 7.438 8.230 -0.010 0.162 0.435 18 G N -2.830 105.957 108.800 -0.021 0.000 2.403 18 G HA2 -0.312 3.638 3.960 -0.016 0.000 0.216 18 G HA3 -0.312 3.631 3.960 -0.027 0.000 0.216 18 G C 0.812 175.704 174.900 -0.012 0.000 1.154 18 G CA 1.648 46.736 45.100 -0.020 0.000 0.784 18 G HN -0.335 7.934 8.290 -0.035 0.000 0.538 19 A N 1.121 123.934 122.820 -0.012 0.000 1.930 19 A HA -0.073 4.242 4.320 -0.008 0.000 0.217 19 A C 2.036 179.619 177.584 -0.002 0.000 1.175 19 A CA 2.606 54.639 52.037 -0.007 0.000 0.627 19 A CB -0.617 18.379 19.000 -0.007 0.000 0.815 19 A HN 0.376 8.408 8.150 -0.015 0.109 0.443 20 G N -0.788 108.012 108.800 0.000 0.000 2.459 20 G HA2 -0.333 3.629 3.960 0.005 0.000 0.217 20 G HA3 -0.333 3.738 3.960 0.007 -0.107 0.217 20 G C 1.105 176.007 174.900 0.003 0.000 1.183 20 G CA 1.963 47.065 45.100 0.004 0.000 0.776 20 G HN -0.249 7.904 8.290 -0.000 0.137 0.552 21 I N 1.238 121.809 120.570 0.002 0.000 2.315 21 I HA -0.274 3.897 4.170 0.002 0.000 0.251 21 I C 1.984 178.101 176.117 -0.000 0.000 1.125 21 I CA 2.313 63.613 61.300 0.001 0.000 1.392 21 I CB -0.103 37.896 38.000 -0.002 0.000 1.065 21 I HN -0.548 7.663 8.210 0.001 0.000 0.424 22 G N -2.509 106.290 108.800 -0.001 0.000 2.403 22 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.216 22 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.216 22 G C 1.357 176.257 174.900 0.001 0.000 1.154 22 G CA 2.019 47.118 45.100 -0.001 0.000 0.784 22 G HN -0.666 7.499 8.290 -0.002 0.124 0.538 23 N N 2.231 120.933 118.700 0.002 0.000 2.244 23 N HA -0.161 4.581 4.740 0.003 0.000 0.183 23 N C 2.512 178.026 175.510 0.006 0.000 1.016 23 N CA 3.153 56.205 53.050 0.004 0.000 0.866 23 N CB 0.140 38.630 38.487 0.004 0.000 0.980 23 N HN 0.108 8.377 8.380 0.002 0.112 0.430 24 G N -1.084 107.720 108.800 0.006 0.000 2.430 24 G HA2 -0.065 3.901 3.960 0.011 0.000 0.216 24 G HA3 -0.065 3.900 3.960 0.009 0.000 0.216 24 G C 1.065 175.970 174.900 0.008 0.000 1.146 24 G CA 1.649 46.754 45.100 0.008 0.000 0.793 24 G HN 0.358 8.549 8.290 0.005 0.102 0.537 25 L N 2.000 123.226 121.223 0.005 0.000 2.179 25 L HA -0.040 4.302 4.340 0.004 0.000 0.208 25 L C 2.813 179.686 176.870 0.005 0.000 1.096 25 L CA 2.577 57.419 54.840 0.004 0.000 0.779 25 L CB 0.159 42.219 42.059 0.001 0.000 0.922 25 L HN -0.293 7.841 8.230 0.003 0.098 0.443 26 I N -0.587 119.985 120.570 0.004 0.000 2.202 26 I HA -0.405 3.767 4.170 0.004 0.000 0.242 26 I C 1.468 177.588 176.117 0.006 0.000 1.091 26 I CA 2.744 64.047 61.300 0.004 0.000 1.368 26 I CB -1.405 36.597 38.000 0.003 0.000 1.058 26 I HN 0.297 8.406 8.210 0.004 0.102 0.410 27 V N 0.566 120.484 119.914 0.008 0.000 2.358 27 V HA -0.350 3.775 4.120 0.008 0.000 0.246 27 V C 1.777 177.878 176.094 0.012 0.000 1.047 27 V CA 3.712 66.018 62.300 0.009 0.000 1.035 27 V CB -0.517 31.313 31.823 0.011 0.000 0.658 27 V HN -0.394 7.800 8.190 0.007 0.000 0.452 28 S N 0.280 115.987 115.700 0.013 0.000 2.423 28 S HA -0.276 4.206 4.470 0.020 0.000 0.231 28 S C 2.319 176.927 174.600 0.013 0.000 1.014 28 S CA 3.606 61.815 58.200 0.016 0.000 0.965 28 S CB -0.757 62.452 63.200 0.015 0.000 0.785 28 S HN -0.047 8.090 8.310 0.011 0.180 0.495 29 R N 2.220 122.725 120.500 0.009 0.000 2.075 29 R HA -0.181 4.164 4.340 0.008 0.000 0.232 29 R C 2.271 178.576 176.300 0.008 0.000 1.126 29 R CA 3.102 59.207 56.100 0.007 0.000 0.963 29 R CB -0.356 29.947 30.300 0.005 0.000 0.858 29 R HN -0.002 8.052 8.270 0.008 0.221 0.435 30 T N 0.484 115.043 114.554 0.008 0.000 2.942 30 T HA -0.195 4.159 4.350 0.006 0.000 0.265 30 T C 2.126 176.831 174.700 0.009 0.000 1.062 30 T CA 3.854 65.958 62.100 0.007 0.000 1.139 30 T CB -0.148 68.724 68.868 0.006 0.000 0.883 30 T HN -0.566 7.679 8.240 0.008 0.000 0.468 31 I N 1.175 121.752 120.570 0.012 0.000 2.252 31 I HA -0.394 3.783 4.170 0.012 0.000 0.245 31 I C 1.191 177.316 176.117 0.015 0.000 1.102 31 I CA 3.093 64.401 61.300 0.014 0.000 1.385 31 I CB -0.057 37.954 38.000 0.019 0.000 1.064 31 I HN 0.149 8.166 8.210 0.012 0.200 0.414 32 E N -1.176 119.033 120.200 0.015 0.000 2.204 32 E HA -0.268 4.093 4.350 0.018 0.000 0.194 32 E C 2.629 179.236 176.600 0.011 0.000 0.989 32 E CA 2.473 58.882 56.400 0.015 0.000 0.824 32 E CB -0.877 28.832 29.700 0.014 0.000 0.756 32 E HN 0.276 8.535 8.360 0.015 0.110 0.477 33 G N -0.664 108.141 108.800 0.009 0.000 2.408 33 G HA2 -0.211 3.753 3.960 0.007 0.000 0.217 33 G HA3 -0.211 3.753 3.960 0.006 0.000 0.217 33 G C 1.677 176.582 174.900 0.007 0.000 1.150 33 G CA 1.771 46.875 45.100 0.007 0.000 0.776 33 G HN -0.344 7.820 8.290 0.009 0.132 0.542 34 I N 0.434 121.008 120.570 0.007 0.000 2.493 34 I HA -0.198 3.975 4.170 0.005 0.000 0.254 34 I C 1.111 177.232 176.117 0.007 0.000 1.160 34 I CA 2.246 63.550 61.300 0.006 0.000 1.445 34 I CB -0.408 37.596 38.000 0.006 0.000 1.086 34 I HN -0.542 7.583 8.210 0.008 0.090 0.433 35 A N -0.470 122.355 122.820 0.009 0.000 2.067 35 A HA -0.115 4.354 4.320 0.009 -0.145 0.219 35 A C 0.944 178.533 177.584 0.008 0.000 1.158 35 A CA 1.941 53.984 52.037 0.010 0.000 0.661 35 A CB -0.578 18.430 19.000 0.014 0.000 0.801 35 A HN -0.469 7.563 8.150 0.010 0.124 0.452 36 R N -3.445 117.059 120.500 0.007 0.000 2.170 36 R HA -0.361 3.983 4.340 0.007 0.000 0.242 36 R C 0.976 177.280 176.300 0.005 0.000 1.145 36 R CA 1.779 57.883 56.100 0.006 0.000 0.984 36 R CB -0.345 29.958 30.300 0.005 0.000 0.869 36 R HN -0.622 7.485 8.270 0.008 0.168 0.455 37 Q N -2.445 117.358 119.800 0.005 0.000 2.524 37 Q HA 0.005 4.348 4.340 0.003 0.000 0.246 37 Q C -1.126 174.876 176.000 0.004 0.000 1.063 37 Q CA -0.294 55.511 55.803 0.004 0.000 0.945 37 Q CB 0.485 29.225 28.738 0.003 0.000 1.292 37 Q HN -0.831 7.308 8.270 0.005 0.134 0.518 38 P HA -0.087 4.335 4.420 0.003 0.000 0.216 38 P C 1.635 178.937 177.300 0.002 0.000 1.156 38 P CA 2.453 65.555 63.100 0.003 0.000 0.855 38 P CB 0.247 31.948 31.700 0.002 0.000 0.786 39 E N -1.300 118.901 120.200 0.002 0.000 2.418 39 E HA -0.149 4.201 4.350 0.001 0.000 0.197 39 E C -0.285 176.316 176.600 0.001 0.000 1.026 39 E CA 1.986 58.387 56.400 0.001 0.000 0.862 39 E CB -0.166 29.535 29.700 0.000 0.000 0.799 39 E HN 0.261 8.622 8.360 0.002 0.000 0.518 40 L N -2.451 118.774 121.223 0.003 0.000 3.062 40 L HA 0.292 4.633 4.340 0.002 0.000 0.255 40 L C 0.164 177.038 176.870 0.005 0.000 1.274 40 L CA -1.093 53.750 54.840 0.004 0.000 1.047 40 L CB -1.964 40.097 42.059 0.004 0.000 1.402 40 L HN -0.645 7.416 8.230 0.003 0.172 0.550 41 R N 2.687 123.190 120.500 0.005 0.000 2.081 41 R HA -0.017 4.328 4.340 0.008 0.000 0.235 41 R C -0.360 175.945 176.300 0.009 0.000 1.131 41 R CA 4.263 60.367 56.100 0.007 0.000 0.960 41 R CB -1.677 28.627 30.300 0.006 0.000 0.856 41 R HN -0.585 7.613 8.270 0.004 0.074 0.436 42 P HA 0.003 4.429 4.420 0.010 0.000 0.229 42 P C 0.812 178.117 177.300 0.009 0.000 1.160 42 P CA 1.980 65.084 63.100 0.007 0.000 0.777 42 P CB -0.624 31.077 31.700 0.001 0.000 0.814 43 V N -1.603 118.316 119.914 0.009 0.000 2.594 43 V HA -0.406 3.718 4.120 0.008 0.000 0.253 43 V C 1.588 177.695 176.094 0.021 0.000 1.069 43 V CA 3.215 65.521 62.300 0.011 0.000 1.082 43 V CB -0.197 31.632 31.823 0.009 0.000 0.680 43 V HN -0.355 7.670 8.190 0.007 0.169 0.469 44 L N -0.815 120.421 121.223 0.022 0.000 2.013 44 L HA -0.403 3.953 4.340 0.027 0.000 0.212 44 L C 1.766 178.663 176.870 0.045 0.000 1.073 44 L CA 3.278 58.135 54.840 0.028 0.000 0.753 44 L CB -0.183 41.889 42.059 0.023 0.000 0.890 44 L HN -0.659 7.457 8.230 0.017 0.125 0.432 45 Q N -2.108 117.720 119.800 0.047 0.000 2.170 45 Q HA -0.345 4.048 4.340 0.088 0.000 0.203 45 Q C 2.346 178.408 176.000 0.103 0.000 0.976 45 Q CA 3.268 59.116 55.803 0.075 0.000 0.858 45 Q CB -0.517 28.255 28.738 0.057 0.000 0.907 45 Q HN -0.377 7.828 8.270 0.034 0.086 0.433 46 T N -0.221 114.369 114.554 0.060 0.000 2.904 46 T HA -0.266 4.117 4.350 0.055 0.000 0.267 46 T C 1.801 176.555 174.700 0.090 0.000 1.059 46 T CA 4.088 66.222 62.100 0.057 0.000 1.137 46 T CB -0.346 68.531 68.868 0.015 0.000 0.879 46 T HN -0.704 7.428 8.240 0.038 0.132 0.467 47 T N 1.195 115.791 114.554 0.069 0.000 2.942 47 T HA -0.257 4.128 4.350 0.058 0.000 0.265 47 T C 1.922 176.665 174.700 0.071 0.000 1.062 47 T CA 3.966 66.102 62.100 0.060 0.000 1.139 47 T CB -0.051 68.840 68.868 0.038 0.000 0.883 47 T HN 0.168 8.333 8.240 0.055 0.109 0.468 48 M N 2.334 121.985 119.600 0.086 0.000 2.132 48 M HA -0.367 4.133 4.480 0.035 0.000 0.263 48 M C 1.530 177.873 176.300 0.072 0.000 1.065 48 M CA 4.389 59.729 55.300 0.067 0.000 1.122 48 M CB 0.050 32.691 32.600 0.069 0.000 1.365 48 M HN 0.161 8.412 8.290 0.092 0.094 0.411 49 F N -0.584 119.366 119.950 0.001 0.000 2.259 49 F HA -0.266 4.262 4.527 0.001 0.000 0.298 49 F C 1.693 177.493 175.800 0.001 0.000 1.088 49 F CA 4.147 62.148 58.000 0.001 0.000 1.358 49 F CB 0.374 39.375 39.000 0.001 0.000 1.040 49 F HN -0.544 7.944 8.300 0.313 0.000 0.505 50 I N -0.576 120.114 120.570 0.200 0.000 2.394 50 I HA -0.425 3.830 4.170 0.143 0.000 0.251 50 I C 1.779 177.930 176.117 0.058 0.000 1.136 50 I CA 2.910 64.281 61.300 0.119 0.000 1.425 50 I CB -0.159 37.892 38.000 0.085 0.000 1.079 50 I HN -0.301 7.940 8.210 0.191 0.084 0.425 51 G N -0.648 108.173 108.800 0.036 0.000 2.404 51 G HA2 -0.272 3.694 3.960 0.010 0.000 0.215 51 G HA3 -0.272 3.688 3.960 0.001 0.000 0.215 51 G C 1.274 176.162 174.900 -0.021 0.000 1.174 51 G CA 2.324 47.427 45.100 0.005 0.000 0.780 51 G HN -0.360 7.852 8.290 0.048 0.107 0.537 52 V N 2.669 122.546 119.914 -0.061 0.000 2.295 52 V HA -0.469 3.603 4.120 -0.080 0.000 0.246 52 V C 1.918 177.970 176.094 -0.070 0.000 1.049 52 V CA 2.925 65.163 62.300 -0.103 0.000 1.024 52 V CB -0.842 30.848 31.823 -0.221 0.000 0.648 52 V HN -0.650 7.497 8.190 -0.072 0.000 0.447 53 A N -1.523 121.273 122.820 -0.040 0.000 1.978 53 A HA -0.164 4.154 4.320 -0.004 0.000 0.220 53 A C 2.037 179.626 177.584 0.009 0.000 1.170 53 A CA 2.622 54.664 52.037 0.009 0.000 0.636 53 A CB -0.352 18.696 19.000 0.080 0.000 0.810 53 A HN -0.149 7.983 8.150 -0.031 0.000 0.448 54 L N -4.305 116.923 121.223 0.008 0.000 2.156 54 L HA -0.080 4.267 4.340 0.012 0.000 0.208 54 L C 1.610 178.479 176.870 -0.000 0.000 1.095 54 L CA 2.958 57.803 54.840 0.007 0.000 0.770 54 L CB -0.011 42.053 42.059 0.009 0.000 0.914 54 L HN -0.521 7.588 8.230 0.007 0.126 0.439 55 V N 0.443 120.351 119.914 -0.011 0.000 2.667 55 V HA -0.393 3.722 4.120 -0.008 0.000 0.252 55 V C 1.997 178.086 176.094 -0.008 0.000 1.065 55 V CA 3.576 65.869 62.300 -0.013 0.000 1.083 55 V CB -0.542 31.266 31.823 -0.025 0.000 0.692 55 V HN -0.108 7.918 8.190 -0.019 0.153 0.468 56 E N -0.190 120.006 120.200 -0.008 0.000 2.516 56 E HA -0.213 4.135 4.350 -0.003 0.000 0.199 56 E C 0.746 177.351 176.600 0.008 0.000 1.069 56 E CA 1.814 58.213 56.400 -0.001 0.000 0.876 56 E CB -0.549 29.150 29.700 -0.002 0.000 0.843 56 E HN -0.353 7.850 8.360 -0.011 0.150 0.530 57 A N -0.738 122.088 122.820 0.009 0.000 2.132 57 A HA -0.012 4.317 4.320 0.014 0.000 0.213 57 A C 1.612 179.208 177.584 0.020 0.000 1.154 57 A CA 2.042 54.087 52.037 0.014 0.000 0.753 57 A CB -0.325 18.682 19.000 0.012 0.000 0.826 57 A HN -0.265 7.684 8.150 0.006 0.204 0.469 58 L N 1.141 122.374 121.223 0.017 0.000 2.005 58 L HA 0.054 4.407 4.340 0.021 0.000 0.207 58 L C -0.972 175.922 176.870 0.040 0.000 1.072 58 L CA 4.320 59.173 54.840 0.022 0.000 0.744 58 L CB -2.403 39.663 42.059 0.013 0.000 0.895 58 L HN -0.333 7.748 8.230 0.011 0.155 0.433 59 P HA -0.119 4.340 4.420 0.065 0.000 0.218 59 P C 1.889 179.224 177.300 0.058 0.000 1.152 59 P CA 2.522 65.653 63.100 0.051 0.000 0.826 59 P CB -0.471 31.251 31.700 0.035 0.000 0.790 60 I N -1.432 119.161 120.570 0.039 0.000 2.099 60 I HA -0.522 3.662 4.170 0.023 0.000 0.239 60 I C 2.136 178.278 176.117 0.043 0.000 1.066 60 I CA 3.936 65.252 61.300 0.028 0.000 1.324 60 I CB -0.029 37.978 38.000 0.011 0.000 1.037 60 I HN -0.680 7.547 8.210 0.029 0.000 0.401 61 I N -2.159 118.442 120.570 0.052 0.000 2.226 61 I HA -0.407 3.799 4.170 0.060 0.000 0.245 61 I C 2.152 178.358 176.117 0.147 0.000 1.100 61 I CA 3.018 64.363 61.300 0.075 0.000 1.374 61 I CB -1.370 36.664 38.000 0.057 0.000 1.057 61 I HN 0.009 8.124 8.210 0.042 0.121 0.413 62 G N -0.481 108.411 108.800 0.154 0.000 2.475 62 G HA2 -0.326 3.835 3.960 0.336 0.000 0.220 62 G HA3 -0.326 3.800 3.960 0.202 -0.045 0.220 62 G C 1.594 176.675 174.900 0.302 0.000 1.125 62 G CA 2.417 47.672 45.100 0.260 0.000 0.755 62 G HN -0.010 8.179 8.290 0.107 0.166 0.565 63 V N 1.903 121.928 119.914 0.186 0.000 2.453 63 V HA -0.271 3.960 4.120 0.185 0.000 0.247 63 V C 1.813 178.048 176.094 0.234 0.000 1.048 63 V CA 3.482 65.898 62.300 0.194 0.000 1.049 63 V CB 0.021 31.936 31.823 0.153 0.000 0.672 63 V HN -0.196 7.953 8.190 0.137 0.124 0.457 64 V N 0.518 120.519 119.914 0.144 0.000 2.233 64 V HA -0.466 3.665 4.120 0.019 0.000 0.247 64 V C 1.577 177.792 176.094 0.202 0.000 1.050 64 V CA 3.710 66.077 62.300 0.112 0.000 1.010 64 V CB -0.480 31.380 31.823 0.061 0.000 0.637 64 V HN -0.852 7.300 8.190 0.119 0.109 0.444 65 F N -0.811 119.210 119.950 0.118 0.000 2.091 65 F HA -0.348 4.242 4.527 0.107 0.000 0.299 65 F C 1.525 177.426 175.800 0.168 0.000 1.103 65 F CA 2.821 60.894 58.000 0.121 0.000 1.228 65 F CB -0.404 38.651 39.000 0.091 0.000 0.984 65 F HN 0.022 8.550 8.300 0.380 0.000 0.477 66 S N 0.570 115.787 115.700 -0.805 0.000 2.368 66 S HA -0.439 3.150 4.470 -1.469 0.000 0.225 66 S C 2.346 176.779 174.600 -0.279 0.000 1.030 66 S CA 3.524 61.218 58.200 -0.843 0.000 0.999 66 S CB -0.551 62.368 63.200 -0.468 0.000 0.844 66 S HN -0.469 7.656 8.310 -0.308 0.000 0.459 67 F N 2.581 122.418 119.950 -0.188 0.000 2.171 67 F HA -0.268 4.212 4.527 -0.079 0.000 0.300 67 F C 2.025 177.803 175.800 -0.037 0.000 1.090 67 F CA 4.142 62.093 58.000 -0.081 0.000 1.293 67 F CB -0.171 38.806 39.000 -0.039 0.000 1.013 67 F HN -0.019 8.245 8.300 0.262 0.194 0.486 68 I N -0.099 120.563 120.570 0.152 0.000 2.099 68 I HA -0.541 3.703 4.170 0.124 0.000 0.239 68 I C 1.866 178.033 176.117 0.084 0.000 1.066 68 I CA 3.645 65.015 61.300 0.115 0.000 1.324 68 I CB -0.657 37.419 38.000 0.127 0.000 1.037 68 I HN 0.132 8.313 8.210 0.138 0.112 0.401 69 Y N -0.091 120.164 120.300 -0.075 0.000 2.102 69 Y HA -0.436 4.098 4.550 -0.025 0.000 0.280 69 Y C 1.805 177.655 175.900 -0.083 0.000 1.178 69 Y CA 3.309 61.361 58.100 -0.078 0.000 1.146 69 Y CB -0.084 38.284 38.460 -0.154 0.000 0.968 69 Y HN -0.781 7.560 8.280 0.100 0.000 0.504 70 L N -3.960 117.339 121.223 0.127 0.000 2.263 70 L HA -0.294 4.073 4.340 0.044 0.000 0.216 70 L C 0.699 177.584 176.870 0.026 0.000 1.111 70 L CA 1.739 56.585 54.840 0.011 0.000 0.773 70 L CB 0.699 42.652 42.059 -0.176 0.000 0.906 70 L HN -0.602 7.651 8.230 0.037 0.000 0.439 71 G N -4.829 103.998 108.800 0.044 0.000 2.145 71 G HA2 -0.354 3.631 3.960 0.021 0.000 0.145 71 G HA3 -0.354 3.621 3.960 0.024 0.000 0.145 71 G C -0.674 174.260 174.900 0.056 0.000 1.017 71 G CA -0.846 44.274 45.100 0.034 0.000 0.682 71 G HN -0.000 8.119 8.290 0.060 0.207 0.504 72 R N 0.000 120.559 120.500 0.099 0.000 2.786 72 R HA 0.000 4.553 4.340 0.245 -0.066 0.208 72 R CA 0.000 56.195 56.100 0.158 0.000 0.921 72 R CB 0.000 30.358 30.300 0.097 0.000 0.687 72 R HN 0.000 8.237 8.270 0.101 0.094 0.535