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 1cb1_1_A DATA FIRST_RESID -2 DATA SEQUENCE SAQKSPAELK SIFEKYAAKE GDPNQLSKEE LKQLIQAEFP SLLKGPRTLD DATA SEQUENCE DLFQELDKNG DGEVSFEEFQ VLVKKISQ 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 -2 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 -2 S C 0.000 174.596 174.600 -0.007 0.000 0.000 -2 S CA 0.000 58.197 58.200 -0.005 0.000 0.000 -2 S CB 0.000 63.199 63.200 -0.002 0.000 0.000 -1 A N 0.900 123.720 122.820 0.000 0.000 1.892 -1 A HA -0.133 4.193 4.320 0.010 0.000 0.218 -1 A C 0.102 177.686 177.584 -0.001 0.000 1.188 -1 A CA 2.307 54.347 52.037 0.006 0.000 0.631 -1 A CB -0.345 18.661 19.000 0.010 0.000 0.822 -1 A HN 0.113 8.264 8.150 0.002 0.000 0.447 0 Q N -3.338 116.458 119.800 -0.007 0.000 2.230 0 Q HA 0.089 4.417 4.340 -0.020 0.000 0.253 0 Q C -0.638 175.344 176.000 -0.031 0.000 0.919 0 Q CA -1.182 54.611 55.803 -0.018 0.000 0.908 0 Q CB 0.854 29.585 28.738 -0.011 0.000 1.245 0 Q HN -0.183 8.084 8.270 -0.005 0.000 0.437 1 K N 3.454 123.822 120.400 -0.054 0.000 2.211 1 K HA 0.280 4.730 4.320 -0.045 -0.156 0.275 1 K C 0.065 176.637 176.600 -0.047 0.000 1.024 1 K CA -1.500 54.750 56.287 -0.061 0.000 0.887 1 K CB 0.888 33.323 32.500 -0.107 0.000 1.084 1 K HN 0.521 8.732 8.250 -0.065 0.000 0.463 2 S N 6.067 121.751 115.700 -0.026 0.000 2.601 2 S HA 0.302 4.760 4.470 -0.020 0.000 0.271 2 S C -0.149 174.446 174.600 -0.008 0.000 1.305 2 S CA -1.817 56.374 58.200 -0.015 0.000 1.022 2 S CB -0.841 62.357 63.200 -0.004 0.000 0.940 2 S HN 0.628 8.926 8.310 -0.020 0.000 0.525 3 P HA -0.201 4.218 4.420 -0.001 0.000 0.214 3 P C 1.161 178.494 177.300 0.056 0.000 1.163 3 P CA 2.731 65.840 63.100 0.015 0.000 0.883 3 P CB -0.114 31.593 31.700 0.012 0.000 0.788 4 A N -1.682 121.162 122.820 0.041 0.000 1.908 4 A HA -0.220 4.129 4.320 0.050 0.000 0.218 4 A C 2.353 179.968 177.584 0.052 0.000 1.181 4 A CA 3.123 55.186 52.037 0.043 0.000 0.627 4 A CB -0.872 18.142 19.000 0.024 0.000 0.818 4 A HN 0.207 8.373 8.150 0.025 0.000 0.445 5 E N -0.733 119.492 120.200 0.041 0.000 2.017 5 E HA -0.265 4.107 4.350 0.038 0.000 0.193 5 E C 2.369 179.011 176.600 0.069 0.000 0.997 5 E CA 2.948 59.371 56.400 0.040 0.000 0.804 5 E CB -0.370 29.340 29.700 0.017 0.000 0.757 5 E HN 0.020 8.299 8.360 0.029 0.099 0.448 6 L N -1.526 119.747 121.223 0.083 0.000 2.079 6 L HA -0.370 4.050 4.340 0.133 0.000 0.210 6 L C 2.347 179.398 176.870 0.302 0.000 1.081 6 L CA 3.117 58.056 54.840 0.164 0.000 0.752 6 L CB -0.309 41.824 42.059 0.122 0.000 0.896 6 L HN 0.204 8.466 8.230 0.052 0.000 0.433 7 K N -0.114 120.442 120.400 0.260 0.000 2.002 7 K HA -0.440 4.137 4.320 0.427 0.000 0.209 7 K C 2.204 178.920 176.600 0.192 0.000 1.048 7 K CA 3.968 60.413 56.287 0.262 0.000 0.930 7 K CB -0.138 32.438 32.500 0.125 0.000 0.714 7 K HN 0.451 8.687 8.250 0.180 0.122 0.438 8 S N 0.516 116.286 115.700 0.117 0.000 2.353 8 S HA -0.283 4.382 4.470 0.065 -0.157 0.222 8 S C 2.405 177.068 174.600 0.105 0.000 1.035 8 S CA 4.220 62.471 58.200 0.085 0.000 1.025 8 S CB -0.195 63.038 63.200 0.056 0.000 0.902 8 S HN 0.024 8.283 8.310 0.100 0.111 0.440 9 I N 1.450 122.082 120.570 0.103 0.000 2.163 9 I HA -0.564 3.671 4.170 0.108 0.000 0.243 9 I C 1.356 177.500 176.117 0.045 0.000 1.085 9 I CA 3.957 65.298 61.300 0.068 0.000 1.347 9 I CB -0.149 37.842 38.000 -0.014 0.000 1.044 9 I HN -0.015 8.255 8.210 0.101 0.000 0.408 10 F N 0.743 120.631 119.950 -0.103 0.000 2.065 10 F HA -0.597 3.703 4.527 -0.378 0.000 0.298 10 F C 1.440 177.199 175.800 -0.068 0.000 1.112 10 F CA 4.276 62.153 58.000 -0.205 0.000 1.212 10 F CB 0.021 38.887 39.000 -0.222 0.000 0.975 10 F HN 0.295 8.634 8.300 0.257 0.115 0.476 11 E N -1.088 119.222 120.200 0.184 0.000 2.058 11 E HA -0.529 3.842 4.350 0.035 0.000 0.194 11 E C 2.303 178.892 176.600 -0.019 0.000 0.997 11 E CA 3.433 59.870 56.400 0.062 0.000 0.801 11 E CB -0.385 29.361 29.700 0.075 0.000 0.746 11 E HN 0.310 8.746 8.360 0.306 0.108 0.450 12 K N -0.838 119.589 120.400 0.046 0.000 2.063 12 K HA -0.285 4.044 4.320 0.015 0.000 0.208 12 K C 2.353 178.979 176.600 0.044 0.000 1.048 12 K CA 2.592 58.915 56.287 0.060 0.000 0.928 12 K CB -0.286 32.288 32.500 0.123 0.000 0.713 12 K HN -0.090 8.141 8.250 0.081 0.067 0.442 13 Y N -2.663 117.512 120.300 -0.207 0.000 2.130 13 Y HA -0.253 4.190 4.550 -0.179 0.000 0.287 13 Y C 2.245 177.957 175.900 -0.313 0.000 1.124 13 Y CA 2.294 60.241 58.100 -0.255 0.000 1.118 13 Y CB 0.062 38.331 38.460 -0.318 0.000 0.994 13 Y HN -0.282 8.034 8.280 0.227 0.100 0.497 14 A N 0.137 122.766 122.820 -0.318 0.000 1.948 14 A HA -0.319 4.048 4.320 -0.321 -0.240 0.220 14 A C 2.069 179.545 177.584 -0.179 0.000 1.177 14 A CA 2.767 54.592 52.037 -0.354 0.000 0.636 14 A CB -0.746 17.906 19.000 -0.579 0.000 0.815 14 A HN 0.711 8.468 8.150 -0.479 0.105 0.449 15 A N -4.411 118.329 122.820 -0.132 0.000 2.178 15 A HA -0.180 4.098 4.320 -0.070 0.000 0.218 15 A C 0.644 178.175 177.584 -0.087 0.000 1.157 15 A CA 1.879 53.866 52.037 -0.084 0.000 0.689 15 A CB -0.606 18.359 19.000 -0.058 0.000 0.787 15 A HN -0.057 7.900 8.150 -0.135 0.112 0.465 16 K N -3.550 116.780 120.400 -0.115 0.000 2.148 16 K HA -0.203 4.057 4.320 -0.101 0.000 0.204 16 K C 0.707 177.251 176.600 -0.093 0.000 1.050 16 K CA 1.481 57.698 56.287 -0.116 0.000 0.942 16 K CB 0.224 32.626 32.500 -0.163 0.000 0.724 16 K HN -0.132 7.852 8.250 -0.139 0.183 0.446 17 E N -2.865 117.280 120.200 -0.091 0.000 2.254 17 E HA 0.112 4.426 4.350 -0.060 0.000 0.261 17 E C 0.863 177.433 176.600 -0.050 0.000 1.051 17 E CA -1.386 54.974 56.400 -0.067 0.000 0.902 17 E CB 1.293 30.953 29.700 -0.067 0.000 1.168 17 E HN -0.584 7.582 8.360 -0.109 0.129 0.423 18 G N -1.016 107.764 108.800 -0.034 0.000 2.513 18 G HA2 -0.337 3.610 3.960 -0.023 0.000 0.219 18 G HA3 -0.337 3.614 3.960 -0.015 0.000 0.219 18 G C -0.114 174.776 174.900 -0.017 0.000 1.160 18 G CA 1.558 46.645 45.100 -0.022 0.000 0.767 18 G HN 0.444 8.725 8.290 -0.031 -0.009 0.571 19 D N 0.988 121.380 120.400 -0.014 0.000 2.373 19 D HA 0.344 4.986 4.640 0.003 0.000 0.227 19 D C -1.448 174.846 176.300 -0.010 0.000 1.091 19 D CA -3.432 50.568 54.000 -0.000 0.000 0.840 19 D CB 0.916 41.727 40.800 0.018 0.000 1.060 19 D HN -0.146 8.603 8.370 -0.017 -0.389 0.502 20 P HA 0.174 4.590 4.420 -0.062 -0.033 0.232 20 P C -1.744 175.583 177.300 0.045 0.000 1.738 20 P CA 0.260 63.350 63.100 -0.017 0.000 0.948 20 P CB -1.462 30.229 31.700 -0.016 0.000 1.943 21 N N -0.662 118.088 118.700 0.082 0.000 2.028 21 N HA 0.015 4.954 4.740 0.331 0.000 0.230 21 N C -2.065 173.658 175.510 0.356 0.000 1.354 21 N CA 0.310 53.500 53.050 0.234 0.000 0.855 21 N CB 2.756 41.341 38.487 0.164 0.000 1.111 21 N HN 0.408 8.724 8.380 0.026 0.079 0.480 22 Q N -2.428 117.449 119.800 0.128 0.000 2.605 22 Q HA 0.630 5.327 4.340 0.385 -0.126 0.296 22 Q C -2.115 173.767 176.000 -0.196 0.000 1.056 22 Q CA -1.208 54.663 55.803 0.113 0.000 0.778 22 Q CB 4.862 33.661 28.738 0.102 0.000 1.497 22 Q HN -0.844 7.430 8.270 0.007 0.000 0.443 23 L N -2.477 118.646 121.223 -0.167 0.000 2.362 23 L HA 0.674 5.163 4.340 -0.205 -0.272 0.275 23 L C -0.366 176.456 176.870 -0.081 0.000 0.998 23 L CA -1.383 53.341 54.840 -0.194 0.000 0.820 23 L CB 1.660 43.569 42.059 -0.250 0.000 1.270 23 L HN 0.612 8.740 8.230 -0.004 0.099 0.415 24 S N 1.732 117.385 115.700 -0.079 0.000 2.608 24 S HA 0.122 4.684 4.470 -0.015 -0.101 0.261 24 S C 1.613 176.127 174.600 -0.143 0.000 1.314 24 S CA -0.088 58.075 58.200 -0.061 0.000 0.992 24 S CB 1.149 64.320 63.200 -0.049 0.000 0.935 24 S HN 0.029 8.581 8.310 -0.092 -0.297 0.564 25 K N 0.686 120.970 120.400 -0.192 0.000 2.034 25 K HA -0.454 3.374 4.320 -0.819 0.000 0.214 25 K C 1.987 178.439 176.600 -0.247 0.000 1.051 25 K CA 3.700 59.745 56.287 -0.403 0.000 0.931 25 K CB -0.834 31.510 32.500 -0.260 0.000 0.715 25 K HN 0.675 9.287 8.250 -0.080 -0.410 0.446 26 E N 0.317 120.442 120.200 -0.125 0.000 2.070 26 E HA -0.463 3.847 4.350 -0.067 0.000 0.197 26 E C 2.098 178.660 176.600 -0.064 0.000 1.004 26 E CA 3.523 59.875 56.400 -0.080 0.000 0.805 26 E CB -0.326 29.337 29.700 -0.062 0.000 0.744 26 E HN 0.336 8.637 8.360 -0.099 0.000 0.451 27 E N -1.110 119.050 120.200 -0.067 0.000 2.047 27 E HA -0.313 4.027 4.350 -0.017 0.000 0.191 27 E C 2.614 179.274 176.600 0.101 0.000 0.987 27 E CA 2.619 59.022 56.400 0.005 0.000 0.799 27 E CB -0.022 29.656 29.700 -0.036 0.000 0.752 27 E HN -0.828 7.480 8.360 -0.087 0.000 0.449 28 L N -0.227 120.973 121.223 -0.037 0.000 2.012 28 L HA -0.354 3.983 4.340 -0.005 0.000 0.210 28 L C 1.511 178.377 176.870 -0.006 0.000 1.073 28 L CA 3.800 58.611 54.840 -0.048 0.000 0.748 28 L CB -0.599 41.362 42.059 -0.163 0.000 0.891 28 L HN 0.331 8.493 8.230 -0.114 0.000 0.431 29 K N -0.838 119.529 120.400 -0.056 0.000 2.020 29 K HA -0.484 3.841 4.320 0.008 0.000 0.212 29 K C 2.105 178.747 176.600 0.070 0.000 1.050 29 K CA 3.029 59.314 56.287 -0.004 0.000 0.929 29 K CB -0.644 31.837 32.500 -0.031 0.000 0.714 29 K HN 0.275 8.338 8.250 -0.135 0.107 0.443 30 Q N -0.827 119.033 119.800 0.101 0.000 2.061 30 Q HA -0.361 4.195 4.340 0.116 -0.147 0.204 30 Q C 2.761 178.913 176.000 0.253 0.000 0.984 30 Q CA 3.085 58.992 55.803 0.174 0.000 0.846 30 Q CB -0.103 28.727 28.738 0.153 0.000 0.902 30 Q HN -0.345 7.965 8.270 0.066 0.000 0.421 31 L N 0.844 122.220 121.223 0.254 0.000 2.013 31 L HA -0.313 3.926 4.340 -0.168 0.000 0.212 31 L C 1.797 178.691 176.870 0.039 0.000 1.073 31 L CA 3.091 57.897 54.840 -0.058 0.000 0.753 31 L CB -0.379 41.507 42.059 -0.288 0.000 0.890 31 L HN 0.259 8.511 8.230 0.314 0.166 0.432 32 I N -1.838 118.804 120.570 0.120 0.000 2.127 32 I HA -0.638 3.703 4.170 0.285 0.000 0.241 32 I C 2.255 178.516 176.117 0.240 0.000 1.075 32 I CA 3.554 64.991 61.300 0.229 0.000 1.334 32 I CB -1.417 36.717 38.000 0.224 0.000 1.040 32 I HN 0.339 8.612 8.210 0.106 0.000 0.405 33 Q N -0.755 119.142 119.800 0.161 0.000 2.077 33 Q HA -0.426 3.997 4.340 0.138 0.000 0.206 33 Q C 1.930 178.009 176.000 0.133 0.000 0.989 33 Q CA 2.815 58.700 55.803 0.136 0.000 0.853 33 Q CB -0.204 28.596 28.738 0.102 0.000 0.907 33 Q HN 0.131 8.484 8.270 0.139 0.000 0.418 34 A N -2.283 120.608 122.820 0.119 0.000 1.873 34 A HA -0.184 4.191 4.320 0.091 0.000 0.215 34 A C 2.134 179.747 177.584 0.049 0.000 1.186 34 A CA 2.298 54.389 52.037 0.089 0.000 0.616 34 A CB -0.198 18.865 19.000 0.104 0.000 0.823 34 A HN -0.078 8.070 8.150 0.130 0.079 0.442 35 E N -3.540 116.660 120.200 -0.000 0.000 2.112 35 E HA -0.120 4.157 4.350 -0.121 0.000 0.190 35 E C -0.560 176.039 176.600 -0.002 0.000 0.979 35 E CA 1.538 57.851 56.400 -0.144 0.000 0.814 35 E CB 1.168 30.602 29.700 -0.444 0.000 0.762 35 E HN 0.007 8.376 8.360 0.014 0.000 0.460 36 F N -7.683 112.282 119.950 0.024 0.000 3.482 36 F HA 0.452 4.991 4.527 0.020 0.000 0.383 36 F C -3.133 172.681 175.800 0.024 0.000 1.242 36 F CA -4.381 53.631 58.000 0.021 0.000 1.339 36 F CB -0.749 38.260 39.000 0.016 0.000 1.855 36 F HN 0.065 8.599 8.300 0.391 0.000 0.731 37 P HA 0.060 4.554 4.420 0.123 0.000 0.244 37 P C -0.688 176.636 177.300 0.039 0.000 1.723 37 P CA 0.146 63.310 63.100 0.106 0.000 1.110 37 P CB -1.454 30.296 31.700 0.083 0.000 1.972 38 S N -0.659 115.034 115.700 -0.013 0.000 3.380 38 S HA -0.469 3.918 4.470 -0.138 0.000 0.300 38 S C -0.025 174.518 174.600 -0.095 0.000 1.255 38 S CA 0.714 58.869 58.200 -0.076 0.000 0.963 38 S CB -0.355 62.828 63.200 -0.029 0.000 1.106 38 S HN 0.364 8.627 8.310 0.007 0.052 0.629 39 L N -4.561 116.610 121.223 -0.087 0.000 2.855 39 L HA 0.079 4.390 4.340 -0.048 0.000 0.245 39 L C -0.852 175.944 176.870 -0.124 0.000 1.276 39 L CA -0.259 54.541 54.840 -0.066 0.000 1.118 39 L CB -2.523 39.533 42.059 -0.004 0.000 1.444 39 L HN 0.017 8.150 8.230 -0.059 0.061 0.440 40 L N 2.525 123.629 121.223 -0.199 0.000 2.437 40 L HA 0.050 4.231 4.340 -0.265 0.000 0.243 40 L C -0.145 176.652 176.870 -0.122 0.000 1.346 40 L CA -0.926 53.775 54.840 -0.232 0.000 1.233 40 L CB -1.967 39.906 42.059 -0.309 0.000 1.436 40 L HN -0.423 7.561 8.230 -0.190 0.132 0.416 41 K N 2.409 122.761 120.400 -0.080 0.000 2.408 41 K HA -0.150 4.142 4.320 -0.045 0.000 0.231 41 K C -0.249 176.327 176.600 -0.041 0.000 1.261 41 K CA -0.087 56.171 56.287 -0.048 0.000 1.193 41 K CB -2.749 29.734 32.500 -0.029 0.000 1.431 41 K HN 0.001 8.148 8.250 -0.077 0.057 0.243 42 G N 2.040 110.812 108.800 -0.048 0.000 2.911 42 G HA2 -0.104 3.839 3.960 -0.028 0.000 0.103 42 G HA3 -0.104 3.838 3.960 -0.030 0.000 0.103 42 G C -2.385 172.489 174.900 -0.044 0.000 2.154 42 G CA 0.628 45.706 45.100 -0.037 0.000 1.076 42 G HN 0.342 8.534 8.290 -0.060 0.062 0.296 43 P HA 0.195 4.593 4.420 -0.037 0.000 0.226 43 P C -1.241 176.008 177.300 -0.085 0.000 1.783 43 P CA -0.720 62.346 63.100 -0.056 0.000 0.980 43 P CB -1.591 30.081 31.700 -0.046 0.000 1.967 44 R N -0.885 119.574 120.500 -0.069 0.000 2.226 44 R HA -0.355 4.052 4.340 -0.095 -0.124 0.246 44 R C 0.095 176.357 176.300 -0.063 0.000 1.161 44 R CA 1.533 57.591 56.100 -0.070 0.000 0.997 44 R CB -0.481 29.792 30.300 -0.044 0.000 0.870 44 R HN -0.165 8.004 8.270 -0.052 0.070 0.465 45 T N 0.160 114.688 114.554 -0.044 0.000 2.708 45 T HA -0.172 4.176 4.350 -0.002 0.000 0.271 45 T C -0.301 174.390 174.700 -0.015 0.000 0.985 45 T CA 1.909 64.000 62.100 -0.015 0.000 1.229 45 T CB -0.454 68.415 68.868 0.002 0.000 0.934 45 T HN -0.590 7.578 8.240 -0.040 0.047 0.522 46 L N 6.961 128.188 121.223 0.007 0.000 2.200 46 L HA -0.040 4.309 4.340 0.016 0.000 0.200 46 L C 0.447 177.382 176.870 0.110 0.000 1.072 46 L CA 2.369 57.230 54.840 0.035 0.000 0.787 46 L CB 0.167 42.241 42.059 0.025 0.000 0.957 46 L HN 0.221 8.456 8.230 0.009 0.000 0.459 47 D N -2.565 117.905 120.400 0.116 0.000 2.379 47 D HA -0.090 4.727 4.640 0.295 0.000 0.218 47 D C 0.804 177.179 176.300 0.125 0.000 1.006 47 D CA 2.093 56.203 54.000 0.184 0.000 0.893 47 D CB 0.425 41.329 40.800 0.172 0.000 1.019 47 D HN -0.204 8.211 8.370 0.075 0.000 0.503 48 D N 1.020 121.456 120.400 0.060 0.000 2.149 48 D HA -0.305 4.331 4.640 -0.007 0.000 0.194 48 D C 1.894 178.217 176.300 0.038 0.000 1.001 48 D CA 3.291 57.305 54.000 0.023 0.000 0.849 48 D CB -0.648 40.159 40.800 0.012 0.000 0.939 48 D HN 0.103 8.503 8.370 0.051 0.000 0.449 49 L N -5.167 116.106 121.223 0.083 0.000 2.141 49 L HA 0.075 4.638 4.340 0.066 -0.183 0.209 49 L C 1.321 178.299 176.870 0.180 0.000 1.094 49 L CA 2.364 57.267 54.840 0.105 0.000 0.763 49 L CB -0.845 41.278 42.059 0.107 0.000 0.908 49 L HN -0.283 7.992 8.230 0.088 0.008 0.437 50 F N 0.543 120.528 119.950 0.059 0.000 2.060 50 F HA -0.290 4.291 4.527 0.091 0.000 0.295 50 F C 1.890 177.723 175.800 0.054 0.000 1.120 50 F CA 2.181 60.223 58.000 0.070 0.000 1.205 50 F CB -0.362 38.680 39.000 0.070 0.000 0.986 50 F HN -0.499 7.839 8.300 0.293 0.137 0.470 51 Q N -1.368 118.228 119.800 -0.340 0.000 2.077 51 Q HA -0.398 3.495 4.340 -0.746 0.000 0.206 51 Q C 2.944 178.834 176.000 -0.183 0.000 0.989 51 Q CA 2.972 58.514 55.803 -0.434 0.000 0.853 51 Q CB -0.895 27.657 28.738 -0.309 0.000 0.907 51 Q HN 0.396 8.571 8.270 -0.159 0.000 0.418 52 E N -2.228 117.930 120.200 -0.070 0.000 2.273 52 E HA -0.303 4.024 4.350 -0.039 0.000 0.198 52 E C 1.037 177.638 176.600 0.003 0.000 1.002 52 E CA 2.245 58.630 56.400 -0.026 0.000 0.828 52 E CB -0.002 29.697 29.700 -0.002 0.000 0.747 52 E HN -0.086 8.246 8.360 -0.047 0.000 0.491 53 L N -6.151 115.099 121.223 0.044 0.000 2.959 53 L HA 0.172 4.554 4.340 0.070 0.000 0.259 53 L C -0.524 176.432 176.870 0.145 0.000 1.185 53 L CA -1.135 53.766 54.840 0.101 0.000 0.998 53 L CB 0.426 42.578 42.059 0.155 0.000 1.337 53 L HN -0.448 7.637 8.230 0.052 0.176 0.555 54 D N 1.285 121.714 120.400 0.049 0.000 2.662 54 D HA -0.013 4.837 4.640 0.350 0.000 0.228 54 D C -0.205 176.148 176.300 0.088 0.000 1.093 54 D CA -0.023 54.018 54.000 0.067 0.000 1.075 54 D CB -1.197 39.385 40.800 -0.363 0.000 1.122 54 D HN -0.224 7.983 8.370 -0.061 0.126 0.475 55 K N 1.964 122.444 120.400 0.133 0.000 2.140 55 K HA 0.034 4.396 4.320 0.071 0.000 0.237 55 K C -1.289 175.383 176.600 0.119 0.000 1.045 55 K CA -1.017 55.332 56.287 0.103 0.000 0.896 55 K CB 1.235 33.795 32.500 0.101 0.000 1.122 55 K HN 0.044 8.342 8.250 0.173 0.056 0.503 56 N N -1.160 117.595 118.700 0.091 0.000 2.839 56 N HA 0.035 4.998 4.740 0.096 -0.165 0.230 56 N C -0.716 174.832 175.510 0.064 0.000 1.388 56 N CA -0.059 53.041 53.050 0.084 0.000 0.747 56 N CB 0.258 38.791 38.487 0.076 0.000 1.411 56 N HN -0.016 8.409 8.380 0.076 0.000 0.556 57 G N 2.633 111.473 108.800 0.067 0.000 2.557 57 G HA2 -0.080 3.910 3.960 0.049 0.000 0.213 57 G HA3 -0.080 3.917 3.960 0.061 0.000 0.213 57 G C -0.229 174.697 174.900 0.043 0.000 1.221 57 G CA 1.571 46.704 45.100 0.055 0.000 0.832 57 G HN 0.382 8.719 8.290 0.079 0.000 0.556 58 D N 0.728 121.153 120.400 0.041 0.000 2.932 58 D HA 0.136 4.789 4.640 0.022 0.000 0.294 58 D C 0.895 177.208 176.300 0.022 0.000 1.119 58 D CA 0.058 54.073 54.000 0.025 0.000 0.980 58 D CB 1.869 42.679 40.800 0.017 0.000 1.361 58 D HN -0.096 8.677 8.370 0.050 -0.373 0.466 59 G N -0.792 108.022 108.800 0.023 0.000 3.223 59 G HA2 0.098 4.061 3.960 0.005 0.000 0.198 59 G HA3 0.098 4.341 3.960 -0.007 -0.288 0.198 59 G C -0.838 174.093 174.900 0.052 0.000 1.980 59 G CA 0.148 45.257 45.100 0.015 0.000 0.828 59 G HN 0.020 8.720 8.290 0.031 -0.391 0.680 60 E N -0.751 119.490 120.200 0.068 0.000 3.139 60 E HA 0.383 4.959 4.350 0.153 -0.134 0.230 60 E C 0.120 176.824 176.600 0.173 0.000 1.162 60 E CA -0.021 56.465 56.400 0.142 0.000 0.976 60 E CB 2.475 32.294 29.700 0.197 0.000 3.084 60 E HN -0.119 8.209 8.360 0.039 0.056 0.569 61 V N 2.593 122.623 119.914 0.193 0.000 2.427 61 V HA 0.046 4.429 4.120 0.239 -0.120 0.268 61 V C -0.067 176.190 176.094 0.271 0.000 1.046 61 V CA 0.150 62.596 62.300 0.245 0.000 0.970 61 V CB -0.389 31.610 31.823 0.293 0.000 1.001 61 V HN 0.029 8.303 8.190 0.140 0.000 0.476 62 S N 8.471 124.323 115.700 0.253 0.000 2.600 62 S HA 0.175 4.987 4.470 0.348 -0.133 0.265 62 S C 1.004 175.801 174.600 0.328 0.000 1.325 62 S CA -0.300 58.078 58.200 0.296 0.000 1.002 62 S CB 1.468 64.785 63.200 0.196 0.000 0.921 62 S HN 0.026 8.459 8.310 0.205 0.000 0.554 63 F N 3.379 123.445 119.950 0.195 0.000 2.126 63 F HA -0.391 3.727 4.527 -0.682 0.000 0.299 63 F C 1.284 177.070 175.800 -0.023 0.000 1.096 63 F CA 4.218 62.101 58.000 -0.194 0.000 1.255 63 F CB 0.193 39.045 39.000 -0.248 0.000 0.997 63 F HN 0.546 9.164 8.300 0.530 0.000 0.479 64 E N -1.588 118.598 120.200 -0.023 0.000 2.048 64 E HA -0.466 3.818 4.350 -0.110 0.000 0.202 64 E C 2.053 178.580 176.600 -0.121 0.000 1.021 64 E CA 3.518 59.878 56.400 -0.067 0.000 0.825 64 E CB -0.852 28.873 29.700 0.042 0.000 0.756 64 E HN 0.266 8.723 8.360 0.170 0.005 0.454 65 E N -2.066 118.123 120.200 -0.018 0.000 2.046 65 E HA -0.163 4.169 4.350 -0.029 0.000 0.190 65 E C 2.191 178.780 176.600 -0.019 0.000 0.982 65 E CA 2.244 58.646 56.400 0.003 0.000 0.800 65 E CB 0.030 29.776 29.700 0.077 0.000 0.756 65 E HN -0.488 7.901 8.360 0.049 0.000 0.449 66 F N 1.816 121.668 119.950 -0.164 0.000 2.147 66 F HA -0.506 3.991 4.527 -0.050 0.000 0.301 66 F C 1.343 176.952 175.800 -0.318 0.000 1.084 66 F CA 3.309 61.193 58.000 -0.193 0.000 1.268 66 F CB -0.024 38.836 39.000 -0.233 0.000 1.009 66 F HN 0.498 8.789 8.300 0.165 0.108 0.486 67 Q N -1.589 117.842 119.800 -0.616 0.000 2.197 67 Q HA -0.456 3.381 4.340 -0.839 0.000 0.207 67 Q C 2.315 178.054 176.000 -0.435 0.000 0.984 67 Q CA 3.358 58.772 55.803 -0.650 0.000 0.869 67 Q CB -0.334 28.073 28.738 -0.551 0.000 0.906 67 Q HN -0.307 7.620 8.270 -0.545 0.016 0.426 68 V N -0.792 118.951 119.914 -0.286 0.000 2.427 68 V HA -0.405 3.616 4.120 -0.165 0.000 0.248 68 V C 1.475 177.459 176.094 -0.183 0.000 1.051 68 V CA 3.916 66.108 62.300 -0.180 0.000 1.048 68 V CB -0.412 31.352 31.823 -0.098 0.000 0.666 68 V HN 0.128 8.045 8.190 -0.247 0.125 0.456 69 L N -0.739 120.346 121.223 -0.230 0.000 1.988 69 L HA -0.354 3.954 4.340 -0.054 0.000 0.207 69 L C 1.938 178.628 176.870 -0.300 0.000 1.071 69 L CA 3.064 57.796 54.840 -0.180 0.000 0.744 69 L CB -0.306 41.703 42.059 -0.084 0.000 0.893 69 L HN -0.534 7.413 8.230 -0.264 0.125 0.433 70 V N -0.068 119.462 119.914 -0.640 0.000 2.252 70 V HA -0.653 3.140 4.120 -0.544 0.000 0.255 70 V C 2.248 178.159 176.094 -0.304 0.000 1.071 70 V CA 4.417 66.363 62.300 -0.589 0.000 1.050 70 V CB -0.559 30.803 31.823 -0.769 0.000 0.654 70 V HN 0.246 7.858 8.190 -0.963 0.000 0.448 71 K N -2.418 117.831 120.400 -0.252 0.000 2.127 71 K HA -0.416 3.821 4.320 -0.138 0.000 0.208 71 K C 1.156 177.704 176.600 -0.087 0.000 1.047 71 K CA 2.834 59.032 56.287 -0.148 0.000 0.927 71 K CB -0.398 32.026 32.500 -0.126 0.000 0.716 71 K HN -0.282 7.783 8.250 -0.307 0.000 0.450 72 K N -5.305 115.059 120.400 -0.060 0.000 2.393 72 K HA -0.061 4.274 4.320 0.026 0.000 0.193 72 K C 1.294 177.954 176.600 0.099 0.000 1.026 72 K CA 0.361 56.666 56.287 0.029 0.000 1.064 72 K CB 0.029 32.566 32.500 0.060 0.000 0.833 72 K HN -0.430 7.629 8.250 -0.093 0.135 0.521 73 I N -0.526 120.022 120.570 -0.036 0.000 2.090 73 I HA -0.321 3.658 4.170 -0.318 0.000 0.236 73 I C 0.861 176.927 176.117 -0.085 0.000 1.064 73 I CA 2.252 63.424 61.300 -0.212 0.000 1.324 73 I CB -0.146 37.627 38.000 -0.379 0.000 1.044 73 I HN -0.141 7.821 8.210 -0.113 0.180 0.399 74 S N -1.141 114.513 115.700 -0.077 0.000 2.548 74 S HA -0.092 4.416 4.470 -0.023 -0.052 0.277 74 S C -1.523 173.088 174.600 0.019 0.000 1.315 74 S CA 1.599 59.781 58.200 -0.029 0.000 1.050 74 S CB 0.716 63.887 63.200 -0.047 0.000 0.918 74 S HN -0.407 7.840 8.310 -0.106 0.000 0.497 75 Q N 0.000 119.824 119.800 0.039 0.000 2.315 75 Q HA 0.000 4.356 4.340 0.026 0.000 0.214 75 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 75 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 75 Q HN 0.000 8.512 8.270 0.036 -0.221 0.481