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 2dky_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMCR KKPDTMILTQ IEAKEACDWL RATGFPQYAQ LYEDFLFPID DATA SEQUENCE ISLVKREHDF LDRDAIEALC RRLNTLNKCA VMKLESGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.007 0.000 0.502 2 S N -0.840 114.867 115.700 0.011 0.000 2.588 2 S HA 0.471 4.948 4.470 0.011 0.000 0.275 2 S C -0.168 174.440 174.600 0.015 0.000 1.130 2 S CA -0.595 57.613 58.200 0.013 0.000 0.855 2 S CB 2.726 65.935 63.200 0.015 0.000 1.116 2 S HN 0.362 8.678 8.310 0.011 0.000 0.472 3 S N 1.480 117.189 115.700 0.016 0.000 2.371 3 S HA 0.132 4.611 4.470 0.015 0.000 0.221 3 S C -0.360 174.253 174.600 0.023 0.000 1.036 3 S CA 1.365 59.575 58.200 0.017 0.000 0.965 3 S CB 0.395 63.605 63.200 0.016 0.000 0.845 3 S HN 0.599 8.918 8.310 0.015 0.000 0.475 4 G N 0.845 109.661 108.800 0.026 0.000 2.273 4 G HA2 -0.108 3.876 3.960 0.039 0.000 0.208 4 G HA3 -0.108 3.876 3.960 0.039 0.000 0.208 4 G C -0.875 174.048 174.900 0.037 0.000 1.779 4 G CA -0.639 44.482 45.100 0.036 0.000 1.173 4 G HN -0.525 7.779 8.290 0.023 0.000 0.616 5 S N 3.301 119.022 115.700 0.036 0.000 2.592 5 S HA 0.329 4.817 4.470 0.029 0.000 0.243 5 S C 1.031 175.651 174.600 0.034 0.000 1.160 5 S CA -0.853 57.365 58.200 0.030 0.000 1.145 5 S CB 0.182 63.394 63.200 0.020 0.000 0.909 5 S HN 0.015 8.346 8.310 0.035 0.000 0.487 6 S N 1.584 117.317 115.700 0.056 0.000 2.393 6 S HA -0.210 4.299 4.470 0.065 0.000 0.234 6 S C 0.848 175.464 174.600 0.026 0.000 1.064 6 S CA 1.625 59.865 58.200 0.067 0.000 1.088 6 S CB 0.276 63.560 63.200 0.140 0.000 0.939 6 S HN -0.153 8.135 8.310 0.067 0.062 0.448 7 G N 1.011 109.816 108.800 0.010 0.000 2.342 7 G HA2 -0.135 3.819 3.960 -0.010 0.000 0.220 7 G HA3 -0.135 3.813 3.960 -0.020 0.000 0.220 7 G C -1.674 173.196 174.900 -0.050 0.000 1.243 7 G CA -0.742 44.348 45.100 -0.017 0.000 1.083 7 G HN -0.154 8.148 8.290 0.023 0.002 0.500 8 M N 0.039 119.602 119.600 -0.062 0.000 2.690 8 M HA 0.267 4.679 4.480 -0.113 0.000 0.302 8 M C -1.601 174.637 176.300 -0.104 0.000 1.234 8 M CA -0.439 54.809 55.300 -0.087 0.000 0.853 8 M CB 2.600 35.166 32.600 -0.057 0.000 1.748 8 M HN -0.076 8.185 8.290 -0.049 0.000 0.469 9 C N 0.500 119.726 119.300 -0.124 0.000 3.080 9 C HA 0.377 4.783 4.460 -0.091 0.000 0.307 9 C C -1.218 173.721 174.990 -0.085 0.000 1.311 9 C CA -0.685 58.264 59.018 -0.115 0.000 1.533 9 C CB 2.455 30.092 27.740 -0.172 0.000 1.970 9 C HN 0.159 8.312 8.230 -0.128 0.000 0.467 10 R N 0.324 120.785 120.500 -0.064 0.000 2.758 10 R HA 0.324 4.637 4.340 -0.044 0.000 0.265 10 R C -1.100 175.176 176.300 -0.041 0.000 1.016 10 R CA -0.590 55.482 56.100 -0.045 0.000 1.040 10 R CB 1.472 31.753 30.300 -0.032 0.000 1.152 10 R HN 0.234 8.466 8.270 -0.063 0.000 0.503 11 K N 1.497 121.880 120.400 -0.029 0.000 2.483 11 K HA 0.253 4.560 4.320 -0.021 0.000 0.256 11 K C -1.250 175.343 176.600 -0.013 0.000 0.961 11 K CA -0.514 55.761 56.287 -0.020 0.000 0.873 11 K CB 0.592 33.081 32.500 -0.018 0.000 1.107 11 K HN 0.243 8.478 8.250 -0.026 0.000 0.432 12 K N 3.663 124.057 120.400 -0.010 0.000 2.318 12 K HA 0.370 4.686 4.320 -0.006 0.000 0.249 12 K C -2.327 174.272 176.600 -0.002 0.000 0.942 12 K CA -3.350 52.934 56.287 -0.006 0.000 0.808 12 K CB 1.120 33.616 32.500 -0.006 0.000 1.189 12 K HN 0.269 8.513 8.250 -0.010 0.000 0.428 13 P HA -0.005 4.416 4.420 0.002 0.000 0.264 13 P C -1.303 175.998 177.300 0.001 0.000 1.537 13 P CA 0.226 63.327 63.100 0.001 0.000 1.189 13 P CB -0.871 30.829 31.700 0.000 0.000 1.687 14 D N 3.874 124.276 120.400 0.003 0.000 2.521 14 D HA -0.036 4.606 4.640 0.003 0.000 0.195 14 D C -1.070 175.234 176.300 0.006 0.000 1.286 14 D CA 0.687 54.689 54.000 0.004 0.000 0.854 14 D CB 1.065 41.866 40.800 0.002 0.000 1.723 14 D HN -0.438 7.934 8.370 0.004 0.000 0.550 15 T N 0.152 114.710 114.554 0.007 0.000 3.703 15 T HA -0.359 3.996 4.350 0.008 0.000 0.363 15 T C 0.143 174.852 174.700 0.015 0.000 0.761 15 T CA 1.115 63.221 62.100 0.010 0.000 1.855 15 T CB -0.246 68.628 68.868 0.010 0.000 1.827 15 T HN 0.045 8.288 8.240 0.005 0.000 0.732 16 M N -0.177 119.431 119.600 0.014 0.000 2.098 16 M HA -0.258 4.235 4.480 0.021 0.000 0.262 16 M C 1.335 177.650 176.300 0.025 0.000 1.072 16 M CA 3.401 58.712 55.300 0.018 0.000 1.133 16 M CB -0.014 32.594 32.600 0.013 0.000 1.344 16 M HN -0.033 8.244 8.290 0.010 0.019 0.414 17 I N -1.586 118.996 120.570 0.019 0.000 2.235 17 I HA -0.262 3.924 4.170 0.026 0.000 0.241 17 I C 2.394 178.521 176.117 0.017 0.000 1.085 17 I CA 1.878 63.190 61.300 0.020 0.000 1.378 17 I CB -1.965 36.043 38.000 0.014 0.000 1.076 17 I HN -0.084 8.135 8.210 0.015 0.000 0.415 18 L N -0.458 120.772 121.223 0.012 0.000 2.040 18 L HA -0.487 3.855 4.340 0.003 0.000 0.228 18 L C 1.159 178.034 176.870 0.008 0.000 1.092 18 L CA 3.569 58.414 54.840 0.007 0.000 0.805 18 L CB -0.438 41.625 42.059 0.005 0.000 0.905 18 L HN 0.043 8.279 8.230 0.011 0.000 0.443 19 T N -3.474 111.092 114.554 0.019 0.000 2.699 19 T HA -0.524 3.838 4.350 0.019 0.000 0.268 19 T C 2.064 176.780 174.700 0.026 0.000 1.036 19 T CA 3.645 65.763 62.100 0.029 0.000 1.147 19 T CB -0.989 67.912 68.868 0.055 0.000 0.862 19 T HN -0.588 7.672 8.240 0.021 -0.007 0.446 20 Q N 1.565 121.385 119.800 0.033 0.000 2.133 20 Q HA -0.384 3.985 4.340 0.049 0.000 0.208 20 Q C 2.409 178.402 176.000 -0.012 0.000 0.991 20 Q CA 3.405 59.224 55.803 0.027 0.000 0.867 20 Q CB -0.266 28.492 28.738 0.033 0.000 0.911 20 Q HN 0.142 8.318 8.270 0.036 0.115 0.417 21 I N -0.379 120.184 120.570 -0.013 0.000 2.110 21 I HA -0.531 3.624 4.170 -0.025 0.000 0.236 21 I C 1.910 177.998 176.117 -0.047 0.000 1.068 21 I CA 3.890 65.174 61.300 -0.025 0.000 1.333 21 I CB -0.408 37.582 38.000 -0.016 0.000 1.054 21 I HN -0.423 7.689 8.210 -0.002 0.096 0.402 22 E N -0.265 119.909 120.200 -0.044 0.000 2.086 22 E HA -0.417 4.081 4.350 -0.060 -0.184 0.200 22 E C 2.770 179.304 176.600 -0.110 0.000 1.012 22 E CA 2.764 59.127 56.400 -0.062 0.000 0.812 22 E CB -0.835 28.840 29.700 -0.043 0.000 0.743 22 E HN -0.614 7.729 8.360 -0.028 0.000 0.453 23 A N -0.200 122.536 122.820 -0.139 0.000 1.832 23 A HA -0.396 3.716 4.320 -0.347 0.000 0.214 23 A C 1.457 178.853 177.584 -0.313 0.000 1.200 23 A CA 2.979 54.830 52.037 -0.311 0.000 0.610 23 A CB -0.739 18.030 19.000 -0.386 0.000 0.842 23 A HN 0.485 8.580 8.150 -0.087 0.002 0.444 24 K N -0.393 119.882 120.400 -0.209 0.000 2.097 24 K HA -0.481 3.739 4.320 -0.167 0.000 0.214 24 K C 2.288 178.828 176.600 -0.099 0.000 1.052 24 K CA 3.207 59.410 56.287 -0.140 0.000 0.932 24 K CB -0.491 31.969 32.500 -0.067 0.000 0.716 24 K HN 0.024 8.077 8.250 -0.157 0.103 0.455 25 E N -2.411 117.741 120.200 -0.080 0.000 2.038 25 E HA -0.352 3.995 4.350 -0.005 0.000 0.195 25 E C 2.306 178.896 176.600 -0.017 0.000 1.000 25 E CA 3.026 59.404 56.400 -0.037 0.000 0.803 25 E CB -0.452 29.220 29.700 -0.047 0.000 0.750 25 E HN -0.023 8.280 8.360 -0.088 0.004 0.448 26 A N -0.267 122.499 122.820 -0.090 0.000 1.851 26 A HA -0.260 4.026 4.320 -0.056 0.000 0.216 26 A C 2.260 179.859 177.584 0.024 0.000 1.195 26 A CA 3.095 55.087 52.037 -0.075 0.000 0.622 26 A CB -0.994 17.896 19.000 -0.183 0.000 0.831 26 A HN -0.356 7.646 8.150 -0.136 0.067 0.444 27 C N -1.511 117.716 119.300 -0.121 0.000 2.388 27 C HA -0.452 3.991 4.460 -0.028 0.000 0.277 27 C C 1.981 177.002 174.990 0.051 0.000 1.210 27 C CA 3.706 62.679 59.018 -0.074 0.000 1.743 27 C CB -1.907 25.706 27.740 -0.212 0.000 2.047 27 C HN 0.042 8.120 8.230 -0.253 0.000 0.458 28 D N -0.635 119.783 120.400 0.030 0.000 2.191 28 D HA -0.361 4.294 4.640 0.025 0.000 0.195 28 D C 1.998 178.364 176.300 0.111 0.000 1.003 28 D CA 3.191 57.223 54.000 0.054 0.000 0.867 28 D CB -0.156 40.670 40.800 0.042 0.000 0.926 28 D HN 0.056 8.310 8.370 -0.021 0.104 0.450 29 W N -0.360 120.933 121.300 -0.012 0.000 2.408 29 W HA -0.330 4.340 4.660 0.017 0.000 0.311 29 W C 1.602 178.163 176.519 0.070 0.000 1.190 29 W CA 3.771 61.127 57.345 0.019 0.000 1.321 29 W CB 0.411 29.876 29.460 0.009 0.000 1.143 29 W HN -0.699 7.553 8.180 0.295 0.105 0.501 30 L N -2.596 118.892 121.223 0.442 0.000 2.064 30 L HA -0.686 3.887 4.340 0.387 0.000 0.216 30 L C 2.359 179.267 176.870 0.063 0.000 1.077 30 L CA 3.447 58.486 54.840 0.332 0.000 0.766 30 L CB -0.480 41.831 42.059 0.420 0.000 0.890 30 L HN 0.047 8.614 8.230 0.563 0.000 0.435 31 R N -2.046 118.468 120.500 0.023 0.000 2.189 31 R HA -0.132 4.203 4.340 -0.009 0.000 0.203 31 R C 0.891 177.115 176.300 -0.127 0.000 1.012 31 R CA 2.086 58.169 56.100 -0.029 0.000 1.015 31 R CB 0.452 30.755 30.300 0.005 0.000 0.938 31 R HN -0.304 7.993 8.270 0.064 0.012 0.472 32 A N -2.893 119.824 122.820 -0.171 0.000 2.370 32 A HA 0.127 4.354 4.320 -0.154 0.000 0.238 32 A C 0.440 177.791 177.584 -0.388 0.000 1.289 32 A CA 1.266 53.181 52.037 -0.203 0.000 0.885 32 A CB -0.061 18.875 19.000 -0.105 0.000 0.961 32 A HN -0.003 7.867 8.150 -0.127 0.204 0.499 33 T N -2.102 112.089 114.554 -0.606 0.000 3.019 33 T HA 0.137 4.097 4.350 -0.649 0.000 0.247 33 T C 0.689 175.041 174.700 -0.580 0.000 0.992 33 T CA 0.191 61.793 62.100 -0.830 0.000 1.036 33 T CB 1.277 69.001 68.868 -1.908 0.000 1.063 33 T HN -0.184 7.653 8.240 -0.506 0.100 0.476 34 G N -0.596 107.886 108.800 -0.531 0.000 3.578 34 G HA2 -0.149 3.585 3.960 -0.377 0.000 0.220 34 G HA3 -0.149 3.387 3.960 -0.706 0.000 0.220 34 G C -0.913 173.631 174.900 -0.594 0.000 0.933 34 G CA 0.333 45.094 45.100 -0.564 0.000 0.847 34 G HN -0.835 7.187 8.290 -0.447 0.000 0.612 35 F N 1.819 121.722 119.950 -0.078 0.000 2.319 35 F HA 0.517 5.038 4.527 -0.010 0.000 0.356 35 F C -1.863 173.940 175.800 0.006 0.000 1.100 35 F CA -4.161 53.849 58.000 0.017 0.000 1.220 35 F CB 0.287 39.439 39.000 0.253 0.000 1.506 35 F HN -0.461 7.696 8.300 -0.238 0.000 0.512 36 P HA -0.110 4.341 4.420 0.052 0.000 0.239 36 P C 0.005 177.344 177.300 0.066 0.000 1.184 36 P CA 1.143 64.273 63.100 0.050 0.000 0.760 36 P CB 0.117 31.817 31.700 -0.000 0.000 0.884 37 Q N -3.759 116.071 119.800 0.050 0.000 2.297 37 Q HA -0.118 4.236 4.340 0.022 0.000 0.203 37 Q C 1.725 177.765 176.000 0.065 0.000 0.931 37 Q CA 2.193 57.992 55.803 -0.006 0.000 0.885 37 Q CB -0.765 27.902 28.738 -0.119 0.000 0.991 37 Q HN 0.131 8.354 8.270 0.066 0.087 0.498 38 Y N 0.280 120.705 120.300 0.209 0.000 2.439 38 Y HA -0.237 4.471 4.550 0.264 0.000 0.292 38 Y C 1.281 177.336 175.900 0.257 0.000 1.130 38 Y CA 1.545 59.795 58.100 0.251 0.000 1.254 38 Y CB -0.418 38.184 38.460 0.237 0.000 1.000 38 Y HN -0.663 7.703 8.280 0.142 0.000 0.554 39 A N -2.928 120.080 122.820 0.313 0.000 2.123 39 A HA -0.122 4.293 4.320 0.158 0.000 0.214 39 A C 1.806 179.479 177.584 0.148 0.000 1.152 39 A CA 2.233 54.380 52.037 0.185 0.000 0.728 39 A CB -0.716 18.357 19.000 0.121 0.000 0.814 39 A HN -0.534 7.750 8.150 0.277 0.032 0.464 40 Q N -1.041 118.850 119.800 0.152 0.000 2.250 40 Q HA -0.128 4.252 4.340 0.066 0.000 0.200 40 Q C 1.910 177.988 176.000 0.131 0.000 0.941 40 Q CA 1.929 57.793 55.803 0.101 0.000 0.872 40 Q CB -0.290 28.486 28.738 0.064 0.000 0.965 40 Q HN -0.275 7.942 8.270 0.169 0.155 0.480 41 L N -0.476 120.887 121.223 0.235 0.000 1.971 41 L HA -0.448 3.995 4.340 0.171 0.000 0.215 41 L C 1.920 178.996 176.870 0.343 0.000 1.072 41 L CA 3.349 58.365 54.840 0.293 0.000 0.758 41 L CB -0.393 41.920 42.059 0.423 0.000 0.889 41 L HN -0.525 7.866 8.230 0.267 0.000 0.433 42 Y N -1.985 118.499 120.300 0.306 0.000 2.207 42 Y HA -0.488 4.241 4.550 0.298 0.000 0.287 42 Y C 2.155 178.001 175.900 -0.091 0.000 1.156 42 Y CA 3.263 61.403 58.100 0.067 0.000 1.182 42 Y CB -0.179 38.049 38.460 -0.387 0.000 0.979 42 Y HN -0.592 8.040 8.280 0.587 0.000 0.521 43 E N -2.377 117.906 120.200 0.138 0.000 2.209 43 E HA -0.230 4.099 4.350 -0.035 0.000 0.196 43 E C 0.250 176.511 176.600 -0.564 0.000 0.993 43 E CA 2.561 58.893 56.400 -0.113 0.000 0.819 43 E CB -0.319 29.354 29.700 -0.045 0.000 0.745 43 E HN -0.234 8.156 8.360 0.195 0.087 0.477 44 D N -3.042 117.127 120.400 -0.385 0.000 2.342 44 D HA -0.031 4.254 4.640 -0.590 0.000 0.221 44 D C -1.007 175.090 176.300 -0.339 0.000 1.101 44 D CA -0.434 53.314 54.000 -0.420 0.000 0.837 44 D CB 0.039 40.773 40.800 -0.109 0.000 0.938 44 D HN -0.694 7.435 8.370 -0.140 0.157 0.508 45 F N -6.206 113.724 119.950 -0.033 0.000 3.074 45 F HA -0.404 4.023 4.527 -0.252 -0.051 0.287 45 F C -0.907 174.879 175.800 -0.022 0.000 0.932 45 F CA 0.292 58.231 58.000 -0.102 0.000 0.995 45 F CB -3.427 35.527 39.000 -0.077 0.000 0.966 45 F HN -0.083 7.605 8.300 -0.668 0.211 0.721 46 L N -5.092 116.214 121.223 0.139 0.000 2.298 46 L HA -0.068 4.330 4.340 0.097 0.000 0.209 46 L C 0.538 177.477 176.870 0.115 0.000 1.084 46 L CA 0.500 55.412 54.840 0.121 0.000 0.816 46 L CB 0.826 42.944 42.059 0.099 0.000 0.967 46 L HN -0.737 7.560 8.230 0.121 0.006 0.460 47 F N -0.811 119.132 119.950 -0.012 0.000 2.586 47 F HA -0.125 4.502 4.527 0.043 -0.074 0.335 47 F C -1.328 174.469 175.800 -0.006 0.000 1.210 47 F CA -1.084 56.922 58.000 0.011 0.000 1.359 47 F CB -0.420 38.605 39.000 0.043 0.000 1.142 47 F HN -0.653 7.924 8.300 0.462 0.000 0.606 48 P HA -0.006 4.670 4.420 0.425 0.000 0.272 48 P C -1.887 175.247 177.300 -0.277 0.000 1.230 48 P CA -0.478 62.681 63.100 0.100 0.000 0.788 48 P CB 0.542 32.300 31.700 0.097 0.000 0.949 49 I N -5.073 115.115 120.570 -0.637 0.000 2.947 49 I HA 0.338 4.263 4.170 -0.409 0.000 0.314 49 I C -1.092 174.863 176.117 -0.270 0.000 1.028 49 I CA -2.848 58.111 61.300 -0.569 0.000 1.077 49 I CB 2.443 39.911 38.000 -0.886 0.000 1.274 49 I HN -0.334 7.481 8.210 -0.659 0.000 0.485 50 D N 3.047 123.340 120.400 -0.178 0.000 2.416 50 D HA 0.115 4.702 4.640 -0.087 0.000 0.240 50 D C 0.416 176.655 176.300 -0.101 0.000 1.250 50 D CA 0.305 54.245 54.000 -0.101 0.000 0.967 50 D CB -1.186 39.580 40.800 -0.056 0.000 1.059 50 D HN 0.119 8.385 8.370 -0.173 0.000 0.512 51 I N 2.936 123.444 120.570 -0.104 0.000 2.127 51 I HA -0.449 3.627 4.170 -0.155 0.000 0.241 51 I C 1.166 177.230 176.117 -0.087 0.000 1.075 51 I CA 3.057 64.290 61.300 -0.111 0.000 1.334 51 I CB -0.835 37.113 38.000 -0.086 0.000 1.040 51 I HN -0.358 7.796 8.210 -0.094 0.000 0.405 52 S N -1.268 114.398 115.700 -0.057 0.000 2.420 52 S HA -0.306 4.139 4.470 -0.041 0.000 0.237 52 S C 2.196 176.784 174.600 -0.020 0.000 1.023 52 S CA 3.160 61.338 58.200 -0.037 0.000 0.991 52 S CB -0.835 62.350 63.200 -0.025 0.000 0.792 52 S HN 0.053 8.331 8.310 -0.053 0.000 0.488 53 L N 2.088 123.301 121.223 -0.017 0.000 2.049 53 L HA -0.032 4.327 4.340 0.032 0.000 0.203 53 L C 1.425 178.327 176.870 0.053 0.000 1.074 53 L CA 2.695 57.548 54.840 0.021 0.000 0.749 53 L CB -0.828 41.244 42.059 0.022 0.000 0.907 53 L HN -0.968 7.083 8.230 -0.035 0.158 0.439 54 V N -1.247 118.662 119.914 -0.008 0.000 2.636 54 V HA -0.484 3.655 4.120 0.032 0.000 0.258 54 V C 2.736 178.777 176.094 -0.089 0.000 1.092 54 V CA 3.878 66.124 62.300 -0.091 0.000 1.110 54 V CB -1.076 30.562 31.823 -0.307 0.000 0.685 54 V HN -0.241 7.921 8.190 -0.047 0.000 0.481 55 K N -1.436 118.940 120.400 -0.041 0.000 2.063 55 K HA -0.244 4.042 4.320 -0.056 0.000 0.204 55 K C 1.283 177.916 176.600 0.054 0.000 1.039 55 K CA 2.982 59.256 56.287 -0.022 0.000 0.957 55 K CB 0.059 32.531 32.500 -0.046 0.000 0.764 55 K HN -0.815 7.360 8.250 -0.043 0.049 0.447 56 R N -1.710 118.824 120.500 0.057 0.000 2.103 56 R HA -0.310 4.062 4.340 0.053 0.000 0.242 56 R C 3.061 179.432 176.300 0.119 0.000 1.142 56 R CA 2.776 58.918 56.100 0.070 0.000 0.960 56 R CB -0.421 29.910 30.300 0.051 0.000 0.858 56 R HN -0.544 7.747 8.270 0.035 0.000 0.439 57 E N -2.042 118.267 120.200 0.183 0.000 2.152 57 E HA -0.124 4.306 4.350 0.133 0.000 0.192 57 E C 1.135 177.878 176.600 0.239 0.000 0.983 57 E CA 2.129 58.653 56.400 0.208 0.000 0.818 57 E CB 0.122 29.976 29.700 0.257 0.000 0.758 57 E HN 0.212 8.676 8.360 0.188 0.008 0.467 58 H N -2.455 116.692 119.070 0.128 0.000 2.488 58 H HA 0.320 5.174 4.556 0.497 0.000 0.294 58 H C -0.066 175.109 175.328 -0.255 0.000 1.088 58 H CA -1.460 54.610 56.048 0.036 0.000 1.086 58 H CB -0.301 29.402 29.762 -0.098 0.000 1.569 58 H HN -0.686 7.763 8.280 0.441 0.095 0.548 59 D N 1.017 121.466 120.400 0.082 0.000 2.271 59 D HA -0.365 4.282 4.640 -0.023 -0.021 0.207 59 D C 0.414 176.710 176.300 -0.006 0.000 0.983 59 D CA 2.581 56.595 54.000 0.022 0.000 0.878 59 D CB -0.108 40.737 40.800 0.074 0.000 0.920 59 D HN -0.739 7.644 8.370 0.169 0.089 0.479 60 F N -4.375 115.620 119.950 0.075 0.000 2.126 60 F HA -0.219 4.338 4.527 0.049 0.000 0.299 60 F C 0.421 176.270 175.800 0.082 0.000 1.096 60 F CA 0.268 58.307 58.000 0.064 0.000 1.255 60 F CB -0.591 38.439 39.000 0.049 0.000 0.997 60 F HN -0.574 7.894 8.300 0.355 0.045 0.479 61 L N -1.371 119.279 121.223 -0.955 0.000 2.473 61 L HA -0.268 3.923 4.340 -0.248 0.000 0.280 61 L C -0.052 176.727 176.870 -0.151 0.000 1.266 61 L CA 0.365 54.907 54.840 -0.498 0.000 0.824 61 L CB 0.045 41.780 42.059 -0.541 0.000 1.091 61 L HN -0.604 6.391 8.230 -1.889 0.102 0.534 62 D N -0.676 119.694 120.400 -0.051 0.000 2.387 62 D HA 0.139 4.775 4.640 -0.007 0.000 0.251 62 D C 1.087 177.375 176.300 -0.021 0.000 1.141 62 D CA -0.474 53.519 54.000 -0.011 0.000 0.987 62 D CB 1.158 41.972 40.800 0.022 0.000 1.116 62 D HN -0.071 8.283 8.370 -0.026 0.000 0.491 63 R N 1.000 121.493 120.500 -0.011 0.000 2.096 63 R HA -0.415 3.909 4.340 -0.026 0.000 0.240 63 R C 1.184 177.477 176.300 -0.012 0.000 1.139 63 R CA 4.347 60.438 56.100 -0.016 0.000 0.952 63 R CB -0.168 30.127 30.300 -0.009 0.000 0.854 63 R HN 0.524 8.793 8.270 -0.003 0.000 0.436 64 D N -1.220 119.182 120.400 0.003 0.000 2.084 64 D HA -0.219 4.421 4.640 0.001 0.000 0.194 64 D C 2.005 178.321 176.300 0.027 0.000 0.990 64 D CA 3.462 57.469 54.000 0.012 0.000 0.826 64 D CB -0.723 40.091 40.800 0.024 0.000 0.971 64 D HN 0.386 8.761 8.370 0.007 0.000 0.453 65 A N -0.202 122.645 122.820 0.044 0.000 1.892 65 A HA -0.341 4.058 4.320 0.132 0.000 0.218 65 A C 2.068 179.690 177.584 0.063 0.000 1.188 65 A CA 3.208 55.297 52.037 0.086 0.000 0.631 65 A CB -0.473 18.580 19.000 0.088 0.000 0.822 65 A HN 0.025 8.196 8.150 0.036 0.000 0.447 66 I N -1.505 119.060 120.570 -0.009 0.000 2.113 66 I HA -0.538 3.590 4.170 -0.071 0.000 0.238 66 I C 1.995 178.075 176.117 -0.062 0.000 1.070 66 I CA 2.331 63.597 61.300 -0.056 0.000 1.332 66 I CB -1.609 36.342 38.000 -0.081 0.000 1.044 66 I HN 0.385 8.583 8.210 -0.020 0.000 0.402 67 E N -0.650 119.519 120.200 -0.053 0.000 2.086 67 E HA -0.472 3.830 4.350 -0.080 0.000 0.200 67 E C 2.486 179.029 176.600 -0.095 0.000 1.012 67 E CA 3.655 60.014 56.400 -0.069 0.000 0.812 67 E CB -0.360 29.310 29.700 -0.051 0.000 0.743 67 E HN 0.070 8.406 8.360 -0.040 0.000 0.453 68 A N -1.155 121.626 122.820 -0.065 0.000 1.883 68 A HA -0.228 3.990 4.320 -0.170 0.000 0.217 68 A C 2.407 179.855 177.584 -0.227 0.000 1.186 68 A CA 2.952 54.921 52.037 -0.113 0.000 0.624 68 A CB -0.582 18.430 19.000 0.019 0.000 0.822 68 A HN 0.110 8.247 8.150 -0.023 -0.000 0.444 69 L N -2.458 118.739 121.223 -0.044 0.000 2.046 69 L HA -0.242 4.169 4.340 0.118 0.000 0.208 69 L C 1.508 178.246 176.870 -0.220 0.000 1.077 69 L CA 2.596 57.429 54.840 -0.011 0.000 0.747 69 L CB -0.385 41.700 42.059 0.045 0.000 0.896 69 L HN -0.381 7.799 8.230 0.035 0.070 0.432 70 C N -0.991 118.187 119.300 -0.203 0.000 2.446 70 C HA -0.382 3.945 4.460 -0.222 0.000 0.277 70 C C 1.773 176.644 174.990 -0.198 0.000 1.275 70 C CA 2.781 61.681 59.018 -0.198 0.000 1.727 70 C CB -1.260 26.389 27.740 -0.150 0.000 2.010 70 C HN 0.525 8.660 8.230 -0.159 0.000 0.486 71 R N -2.808 117.558 120.500 -0.223 0.000 2.226 71 R HA -0.388 3.852 4.340 -0.168 0.000 0.246 71 R C 2.403 178.541 176.300 -0.270 0.000 1.161 71 R CA 3.469 59.431 56.100 -0.230 0.000 0.997 71 R CB -0.431 29.715 30.300 -0.256 0.000 0.870 71 R HN 0.194 8.229 8.270 -0.216 0.105 0.465 72 R N -2.161 118.132 120.500 -0.345 0.000 2.087 72 R HA -0.101 4.064 4.340 -0.292 0.000 0.216 72 R C 1.748 177.961 176.300 -0.144 0.000 1.114 72 R CA 1.877 57.795 56.100 -0.303 0.000 1.002 72 R CB -0.057 29.994 30.300 -0.415 0.000 0.903 72 R HN -0.688 7.183 8.270 -0.380 0.171 0.445 73 L N -0.936 120.221 121.223 -0.109 0.000 1.990 73 L HA -0.476 3.977 4.340 0.189 0.000 0.213 73 L C 1.742 178.678 176.870 0.110 0.000 1.072 73 L CA 3.613 58.481 54.840 0.048 0.000 0.755 73 L CB -0.895 41.109 42.059 -0.090 0.000 0.889 73 L HN -0.476 7.645 8.230 -0.182 0.000 0.432 74 N N -2.232 116.468 118.700 -0.000 0.000 2.036 74 N HA -0.425 4.343 4.740 0.047 0.000 0.195 74 N C 1.578 177.099 175.510 0.018 0.000 1.037 74 N CA 3.334 56.391 53.050 0.012 0.000 0.855 74 N CB -0.935 37.530 38.487 -0.037 0.000 1.033 74 N HN 0.242 8.583 8.380 -0.064 0.000 0.423 75 T N 1.148 115.679 114.554 -0.038 0.000 2.802 75 T HA -0.325 4.002 4.350 -0.039 0.000 0.269 75 T C 1.299 175.982 174.700 -0.029 0.000 1.062 75 T CA 3.926 65.995 62.100 -0.051 0.000 1.133 75 T CB -0.252 68.554 68.868 -0.103 0.000 0.852 75 T HN -0.458 7.738 8.240 -0.073 0.000 0.485 76 L N -0.661 120.550 121.223 -0.020 0.000 2.253 76 L HA -0.169 4.157 4.340 -0.023 0.000 0.205 76 L C 1.183 178.180 176.870 0.212 0.000 1.078 76 L CA 2.001 56.828 54.840 -0.023 0.000 0.805 76 L CB -0.270 41.539 42.059 -0.417 0.000 0.963 76 L HN -0.360 7.706 8.230 -0.006 0.161 0.459 77 N N -0.102 118.787 118.700 0.316 0.000 2.247 77 N HA -0.336 4.702 4.740 0.497 0.000 0.189 77 N C 1.493 177.112 175.510 0.182 0.000 1.009 77 N CA 3.038 56.278 53.050 0.317 0.000 0.872 77 N CB 0.081 38.676 38.487 0.180 0.000 0.980 77 N HN 0.077 8.523 8.380 0.266 0.094 0.436 78 K N -3.132 117.343 120.400 0.125 0.000 2.244 78 K HA 0.074 4.440 4.320 0.076 0.000 0.200 78 K C 1.224 177.878 176.600 0.091 0.000 1.052 78 K CA 2.330 58.666 56.287 0.083 0.000 0.980 78 K CB 0.812 33.340 32.500 0.046 0.000 0.838 78 K HN -0.501 7.779 8.250 0.112 0.037 0.481 79 C N -0.708 118.658 119.300 0.111 0.000 2.491 79 C HA -0.125 4.391 4.460 0.093 0.000 0.277 79 C C 0.580 175.690 174.990 0.200 0.000 1.455 79 C CA 2.429 61.527 59.018 0.133 0.000 1.758 79 C CB -1.602 26.203 27.740 0.109 0.000 1.745 79 C HN -0.434 7.775 8.230 0.104 0.083 0.558 80 A N -2.523 120.407 122.820 0.184 0.000 2.343 80 A HA 0.133 4.463 4.320 0.018 0.000 0.223 80 A C -0.597 177.025 177.584 0.064 0.000 1.214 80 A CA 1.466 53.556 52.037 0.088 0.000 0.900 80 A CB 0.266 19.320 19.000 0.091 0.000 0.942 80 A HN 0.075 8.255 8.150 0.185 0.081 0.507 81 V N -2.013 117.947 119.914 0.077 0.000 3.485 81 V HA 0.059 4.200 4.120 0.035 0.000 0.280 81 V C 0.388 176.504 176.094 0.036 0.000 1.495 81 V CA -0.143 62.186 62.300 0.049 0.000 1.018 81 V CB 1.636 33.491 31.823 0.053 0.000 0.818 81 V HN -0.618 7.500 8.190 0.095 0.130 0.436 82 M N 1.715 121.341 119.600 0.044 0.000 2.252 82 M HA -0.343 4.280 4.480 0.028 -0.126 0.257 82 M C 0.860 177.172 176.300 0.020 0.000 1.077 82 M CA 2.855 58.174 55.300 0.032 0.000 1.066 82 M CB -1.726 30.895 32.600 0.037 0.000 1.380 82 M HN 0.213 8.451 8.290 0.060 0.088 0.412 83 K N -0.445 119.964 120.400 0.016 0.000 2.034 83 K HA -0.316 4.006 4.320 0.003 0.000 0.214 83 K C 2.442 179.043 176.600 0.002 0.000 1.051 83 K CA 2.433 58.722 56.287 0.004 0.000 0.931 83 K CB -0.422 32.074 32.500 -0.008 0.000 0.715 83 K HN -0.254 7.967 8.250 0.021 0.041 0.446 84 L N -3.211 118.014 121.223 0.004 0.000 1.990 84 L HA -0.235 4.104 4.340 -0.002 0.000 0.213 84 L C 1.271 178.143 176.870 0.003 0.000 1.072 84 L CA 2.335 57.176 54.840 0.002 0.000 0.755 84 L CB 0.082 42.144 42.059 0.005 0.000 0.889 84 L HN -0.142 8.092 8.230 0.007 0.000 0.432 85 E N -4.200 116.004 120.200 0.007 0.000 2.308 85 E HA 0.269 4.621 4.350 0.004 0.000 0.275 85 E C 0.124 176.728 176.600 0.008 0.000 0.890 85 E CA -1.281 55.123 56.400 0.006 0.000 0.754 85 E CB 2.658 32.361 29.700 0.005 0.000 1.207 85 E HN -0.800 7.566 8.360 0.010 0.000 0.426 86 S N 3.718 119.421 115.700 0.006 0.000 2.377 86 S HA -0.290 4.185 4.470 0.009 0.000 0.224 86 S C 0.516 175.120 174.600 0.008 0.000 1.042 86 S CA 2.460 60.665 58.200 0.007 0.000 1.086 86 S CB 0.326 63.529 63.200 0.004 0.000 0.995 86 S HN 0.530 8.843 8.310 0.004 0.000 0.428 87 G N 1.178 109.981 108.800 0.006 0.000 2.788 87 G HA2 -0.099 3.863 3.960 0.005 0.000 0.301 87 G HA3 -0.099 3.865 3.960 0.008 0.000 0.301 87 G C -2.390 172.511 174.900 0.002 0.000 1.000 87 G CA -0.885 44.218 45.100 0.005 0.000 1.267 87 G HN 0.081 8.373 8.290 0.004 0.000 0.578 88 P HA 0.017 4.436 4.420 -0.002 0.000 0.266 88 P C -0.668 176.630 177.300 -0.003 0.000 1.419 88 P CA -0.326 62.773 63.100 -0.002 0.000 1.112 88 P CB -0.119 31.580 31.700 -0.002 0.000 1.438 89 S N 6.136 121.833 115.700 -0.004 0.000 3.483 89 S HA 0.001 4.467 4.470 -0.007 0.000 0.274 89 S C -0.599 173.996 174.600 -0.008 0.000 1.289 89 S CA 0.025 58.221 58.200 -0.007 0.000 0.938 89 S CB -0.522 62.672 63.200 -0.009 0.000 1.453 89 S HN -0.072 8.236 8.310 -0.004 0.000 0.494 90 S N 1.497 117.193 115.700 -0.007 0.000 3.812 90 S HA -0.224 4.241 4.470 -0.007 0.000 0.341 90 S C -0.736 173.860 174.600 -0.007 0.000 1.057 90 S CA 0.901 59.096 58.200 -0.008 0.000 1.015 90 S CB -0.908 62.287 63.200 -0.009 0.000 0.893 90 S HN 0.241 8.547 8.310 -0.007 0.000 0.476 91 G N 0.000 108.797 108.800 -0.006 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 91 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 91 G HN 0.000 8.287 8.290 -0.005 0.000 0.925