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 1hdj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MGKDYYQTLG LARGASDEEI KRAYRRQALR YHPDKNKEPG AEEKFKEIAE DATA SEQUENCE AYDVLSDPRK REIFDRYGEE GLKGSGC 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 0 M HA 0.000 4.496 4.480 0.026 0.000 0.000 0 M C 0.000 176.318 176.300 0.030 0.000 0.000 0 M CA 0.000 55.312 55.300 0.021 0.000 0.000 0 M CB 0.000 32.609 32.600 0.014 0.000 0.000 1 G N 3.430 112.255 108.800 0.042 0.000 2.221 1 G HA2 -0.309 3.686 3.960 0.058 0.000 0.265 1 G HA3 -0.309 3.679 3.960 0.046 0.000 0.265 1 G C -0.473 174.478 174.900 0.085 0.000 1.041 1 G CA 0.324 45.458 45.100 0.057 0.000 0.807 1 G HN 0.345 8.660 8.290 0.041 0.000 0.502 2 K N -0.731 119.726 120.400 0.095 0.000 2.366 2 K HA -0.238 4.098 4.320 0.028 0.000 0.272 2 K C -1.386 175.317 176.600 0.171 0.000 1.151 2 K CA 0.422 56.758 56.287 0.082 0.000 1.173 2 K CB -0.861 31.677 32.500 0.063 0.000 0.853 2 K HN -0.207 8.084 8.250 0.086 0.010 0.473 3 D N 3.846 124.319 120.400 0.122 0.000 2.341 3 D HA 0.081 4.955 4.640 0.390 0.000 0.245 3 D C -0.018 176.368 176.300 0.143 0.000 1.106 3 D CA 0.723 54.860 54.000 0.229 0.000 0.905 3 D CB 1.593 42.489 40.800 0.160 0.000 1.202 3 D HN 0.025 8.426 8.370 0.052 0.000 0.426 4 Y N 1.799 122.202 120.300 0.172 0.000 2.624 4 Y HA -0.076 4.462 4.550 -0.020 0.000 0.260 4 Y C 1.688 177.562 175.900 -0.043 0.000 1.090 4 Y CA 2.539 60.625 58.100 -0.024 0.000 1.347 4 Y CB 0.847 39.130 38.460 -0.296 0.000 1.349 4 Y HN 0.127 8.791 8.280 0.639 0.000 0.502 5 Y N -1.305 118.980 120.300 -0.024 0.000 2.040 5 Y HA -0.518 3.985 4.550 -0.078 0.000 0.275 5 Y C 2.225 178.147 175.900 0.036 0.000 1.171 5 Y CA 5.609 63.694 58.100 -0.024 0.000 1.123 5 Y CB -0.307 38.172 38.460 0.030 0.000 0.963 5 Y HN 0.193 8.708 8.280 0.391 0.000 0.493 6 Q N -1.741 118.206 119.800 0.245 0.000 2.230 6 Q HA -0.277 4.309 4.340 0.144 -0.159 0.202 6 Q C 1.581 177.637 176.000 0.093 0.000 0.963 6 Q CA 2.972 58.866 55.803 0.151 0.000 0.866 6 Q CB -0.289 28.532 28.738 0.139 0.000 0.931 6 Q HN 0.409 8.865 8.270 0.310 0.000 0.452 7 T N -1.295 113.300 114.554 0.069 0.000 2.881 7 T HA -0.283 4.079 4.350 0.020 0.000 0.270 7 T C 1.007 175.722 174.700 0.025 0.000 1.068 7 T CA 3.498 65.608 62.100 0.017 0.000 1.131 7 T CB -0.385 68.455 68.868 -0.047 0.000 0.871 7 T HN -0.082 8.136 8.240 0.093 0.078 0.479 8 L N -3.419 117.821 121.223 0.030 0.000 2.585 8 L HA -0.002 4.377 4.340 0.065 0.000 0.226 8 L C -1.249 175.650 176.870 0.048 0.000 1.113 8 L CA -0.272 54.591 54.840 0.038 0.000 0.876 8 L CB 0.900 42.959 42.059 0.001 0.000 1.072 8 L HN -0.550 7.581 8.230 0.030 0.116 0.468 9 G N -1.494 107.343 108.800 0.062 0.000 2.215 9 G HA2 -0.217 3.877 3.960 0.077 0.000 0.198 9 G HA3 -0.217 3.782 3.960 0.065 0.000 0.198 9 G C -0.875 174.074 174.900 0.082 0.000 1.047 9 G CA -0.088 45.054 45.100 0.072 0.000 0.747 9 G HN -0.865 7.245 8.290 0.069 0.222 0.495 10 L N -3.535 117.761 121.223 0.121 0.000 2.301 10 L HA 0.309 4.726 4.340 0.129 0.000 0.249 10 L C -2.044 174.990 176.870 0.274 0.000 1.069 10 L CA -1.513 53.432 54.840 0.175 0.000 0.865 10 L CB 3.741 45.886 42.059 0.144 0.000 1.467 10 L HN -0.377 7.803 8.230 0.139 0.134 0.419 11 A N -2.320 120.667 122.820 0.277 0.000 2.479 11 A HA 0.397 4.782 4.320 0.107 0.000 0.296 11 A C -1.492 176.115 177.584 0.037 0.000 1.121 11 A CA -1.139 50.984 52.037 0.145 0.000 0.743 11 A CB 2.622 21.661 19.000 0.064 0.000 1.323 11 A HN 0.304 8.600 8.150 0.242 0.000 0.415 12 R N 0.747 121.040 120.500 -0.345 0.000 2.399 12 R HA -0.271 3.831 4.340 -0.397 0.000 0.324 12 R C 0.629 176.887 176.300 -0.070 0.000 1.030 12 R CA 1.242 57.125 56.100 -0.362 0.000 0.984 12 R CB -1.277 28.793 30.300 -0.383 0.000 0.961 12 R HN 0.465 8.567 8.270 -0.280 0.000 0.433 13 G N 2.945 111.765 108.800 0.034 0.000 2.813 13 G HA2 -0.256 3.721 3.960 0.027 0.000 0.194 13 G HA3 -0.256 3.718 3.960 0.023 0.000 0.194 13 G C -0.995 173.947 174.900 0.070 0.000 1.010 13 G CA -0.467 44.657 45.100 0.040 0.000 0.771 13 G HN 0.240 8.600 8.290 0.116 0.000 0.485 14 A N 2.889 125.784 122.820 0.124 0.000 2.546 14 A HA -0.004 4.527 4.320 0.069 -0.170 0.243 14 A C -0.279 177.354 177.584 0.081 0.000 1.063 14 A CA 0.346 52.448 52.037 0.108 0.000 0.757 14 A CB 0.807 19.898 19.000 0.151 0.000 0.991 14 A HN -0.208 8.047 8.150 0.175 0.000 0.503 15 S N 3.135 118.853 115.700 0.030 0.000 2.655 15 S HA 0.040 4.518 4.470 0.014 0.000 0.265 15 S C 0.875 175.454 174.600 -0.035 0.000 1.240 15 S CA -1.344 56.858 58.200 0.004 0.000 0.986 15 S CB 1.653 64.851 63.200 -0.004 0.000 0.985 15 S HN 0.181 8.505 8.310 0.023 0.000 0.562 16 D N 0.419 120.784 120.400 -0.058 0.000 2.182 16 D HA -0.276 4.274 4.640 -0.150 0.000 0.201 16 D C 1.430 177.663 176.300 -0.113 0.000 0.986 16 D CA 3.941 57.874 54.000 -0.112 0.000 0.847 16 D CB -0.290 40.446 40.800 -0.107 0.000 0.942 16 D HN 0.521 8.866 8.370 -0.042 0.000 0.467 17 E N -1.818 118.342 120.200 -0.067 0.000 2.478 17 E HA -0.108 4.207 4.350 -0.058 0.000 0.194 17 E C 1.133 177.712 176.600 -0.037 0.000 1.045 17 E CA 1.564 57.934 56.400 -0.049 0.000 0.868 17 E CB 0.239 29.921 29.700 -0.030 0.000 0.885 17 E HN -0.536 7.749 8.360 -0.049 0.046 0.505 18 E N 0.789 120.966 120.200 -0.038 0.000 2.079 18 E HA -0.120 4.223 4.350 -0.011 0.000 0.191 18 E C 2.140 178.710 176.600 -0.051 0.000 0.961 18 E CA 2.427 58.812 56.400 -0.024 0.000 0.823 18 E CB 0.552 30.250 29.700 -0.003 0.000 0.789 18 E HN -0.365 7.775 8.360 -0.046 0.192 0.459 19 I N 1.000 121.509 120.570 -0.102 0.000 2.099 19 I HA -0.654 3.417 4.170 -0.165 0.000 0.239 19 I C 1.813 177.804 176.117 -0.209 0.000 1.066 19 I CA 5.073 66.260 61.300 -0.188 0.000 1.324 19 I CB 0.144 37.984 38.000 -0.268 0.000 1.037 19 I HN 0.435 8.590 8.210 -0.092 0.000 0.401 20 K N -1.794 118.448 120.400 -0.263 0.000 2.147 20 K HA -0.293 3.689 4.320 -0.562 0.000 0.205 20 K C 2.496 179.113 176.600 0.028 0.000 1.049 20 K CA 3.411 59.540 56.287 -0.265 0.000 0.936 20 K CB -0.379 31.954 32.500 -0.278 0.000 0.722 20 K HN 0.199 8.190 8.250 -0.241 0.115 0.446 21 R N -0.721 119.779 120.500 0.001 0.000 2.082 21 R HA -0.340 4.032 4.340 0.053 0.000 0.234 21 R C 2.150 178.492 176.300 0.069 0.000 1.136 21 R CA 2.911 59.033 56.100 0.038 0.000 0.935 21 R CB -0.757 29.551 30.300 0.015 0.000 0.842 21 R HN -0.189 7.933 8.270 -0.045 0.121 0.430 22 A N -1.551 121.300 122.820 0.051 0.000 1.877 22 A HA -0.248 4.112 4.320 0.066 0.000 0.216 22 A C 1.915 179.579 177.584 0.134 0.000 1.186 22 A CA 2.941 55.020 52.037 0.069 0.000 0.620 22 A CB -0.849 18.173 19.000 0.036 0.000 0.822 22 A HN -0.096 8.062 8.150 0.014 0.000 0.443 23 Y N 0.055 120.305 120.300 -0.083 0.000 2.165 23 Y HA -0.464 4.070 4.550 -0.027 0.000 0.286 23 Y C 1.566 177.501 175.900 0.057 0.000 1.155 23 Y CA 2.559 60.584 58.100 -0.125 0.000 1.164 23 Y CB -0.387 37.800 38.460 -0.455 0.000 0.978 23 Y HN 0.125 8.503 8.280 0.162 0.000 0.513 24 R N -1.024 119.590 120.500 0.190 0.000 2.081 24 R HA -0.395 3.903 4.340 -0.071 0.000 0.235 24 R C 2.066 178.419 176.300 0.090 0.000 1.131 24 R CA 3.783 59.925 56.100 0.071 0.000 0.960 24 R CB -0.152 30.231 30.300 0.139 0.000 0.856 24 R HN -0.269 8.235 8.270 0.388 0.000 0.436 25 R N -1.788 118.769 120.500 0.095 0.000 2.073 25 R HA -0.288 4.083 4.340 0.052 0.000 0.234 25 R C 2.808 179.154 176.300 0.077 0.000 1.134 25 R CA 2.786 58.927 56.100 0.068 0.000 0.952 25 R CB -0.871 29.462 30.300 0.055 0.000 0.850 25 R HN -0.557 7.779 8.270 0.109 0.000 0.433 26 Q N -1.646 118.227 119.800 0.122 0.000 2.124 26 Q HA -0.226 4.189 4.340 0.124 0.000 0.202 26 Q C 2.307 178.430 176.000 0.205 0.000 0.977 26 Q CA 2.587 58.487 55.803 0.163 0.000 0.850 26 Q CB -0.218 28.638 28.738 0.197 0.000 0.901 26 Q HN 0.127 8.370 8.270 0.133 0.106 0.429 27 A N -0.603 122.344 122.820 0.213 0.000 1.865 27 A HA -0.226 4.209 4.320 0.192 0.000 0.217 27 A C 2.447 180.187 177.584 0.259 0.000 1.191 27 A CA 2.847 55.005 52.037 0.201 0.000 0.623 27 A CB -0.586 18.486 19.000 0.121 0.000 0.826 27 A HN 0.171 8.460 8.150 0.231 0.000 0.444 28 L N -2.934 118.411 121.223 0.202 0.000 2.450 28 L HA -0.205 4.256 4.340 0.202 0.000 0.224 28 L C 1.745 178.605 176.870 -0.017 0.000 1.149 28 L CA 2.149 57.064 54.840 0.126 0.000 0.816 28 L CB -0.159 41.939 42.059 0.065 0.000 0.932 28 L HN -0.490 7.839 8.230 0.164 0.000 0.449 29 R N -1.861 118.571 120.500 -0.113 0.000 2.189 29 R HA -0.202 3.909 4.340 -0.382 0.000 0.218 29 R C 0.335 176.184 176.300 -0.752 0.000 1.074 29 R CA 2.140 57.951 56.100 -0.482 0.000 0.991 29 R CB 0.515 30.455 30.300 -0.599 0.000 0.883 29 R HN -0.600 7.489 8.270 -0.018 0.169 0.457 30 Y N -7.566 112.784 120.300 0.082 0.000 2.861 30 Y HA 0.030 4.587 4.550 0.012 0.000 0.284 30 Y C -1.622 174.202 175.900 -0.127 0.000 1.006 30 Y CA -0.615 57.511 58.100 0.044 0.000 1.245 30 Y CB 1.501 40.040 38.460 0.131 0.000 1.415 30 Y HN -0.493 7.699 8.280 0.086 0.139 0.586 31 H N 4.133 123.059 119.070 -0.240 0.000 3.125 31 H HA -0.067 3.327 4.556 -1.938 0.000 0.310 31 H C -0.898 174.075 175.328 -0.591 0.000 0.980 31 H CA 0.716 56.291 56.048 -0.789 0.000 1.422 31 H CB 1.605 31.123 29.762 -0.407 0.000 1.432 31 H HN -0.483 7.883 8.280 0.077 -0.041 0.577 32 P HA -0.068 4.249 4.420 -0.172 0.000 0.263 32 P C -1.091 176.113 177.300 -0.159 0.000 1.386 32 P CA 0.777 63.726 63.100 -0.252 0.000 0.797 32 P CB -0.291 31.274 31.700 -0.226 0.000 1.381 33 D N -4.036 116.264 120.400 -0.167 0.000 2.527 33 D HA 0.096 4.651 4.640 -0.141 0.000 0.224 33 D C -0.248 175.926 176.300 -0.210 0.000 1.217 33 D CA 0.435 54.317 54.000 -0.197 0.000 0.819 33 D CB 1.181 41.817 40.800 -0.273 0.000 1.061 33 D HN -0.191 7.912 8.370 -0.168 0.167 0.515 34 K N -0.470 119.834 120.400 -0.160 0.000 2.735 34 K HA 0.149 4.395 4.320 -0.123 0.000 0.197 34 K C -0.499 176.053 176.600 -0.080 0.000 1.468 34 K CA 0.884 57.097 56.287 -0.123 0.000 1.109 34 K CB 2.706 35.133 32.500 -0.122 0.000 1.732 34 K HN -0.095 7.977 8.250 -0.135 0.097 0.541 35 N N 1.635 120.295 118.700 -0.067 0.000 2.776 35 N HA 0.203 4.919 4.740 -0.041 0.000 0.245 35 N C -0.390 175.099 175.510 -0.036 0.000 1.121 35 N CA -1.060 51.964 53.050 -0.043 0.000 0.852 35 N CB -0.298 38.166 38.487 -0.038 0.000 1.142 35 N HN 0.148 8.486 8.380 -0.069 0.000 0.514 36 K N 2.125 122.500 120.400 -0.041 0.000 2.968 36 K HA -0.062 4.230 4.320 -0.045 0.000 0.249 36 K C -0.514 176.080 176.600 -0.011 0.000 1.062 36 K CA -0.518 55.748 56.287 -0.035 0.000 1.215 36 K CB -1.805 30.669 32.500 -0.042 0.000 1.097 36 K HN 0.349 8.575 8.250 -0.041 0.000 0.462 37 E N 2.266 122.470 120.200 0.008 0.000 2.413 37 E HA -0.019 4.338 4.350 0.011 0.000 0.263 37 E C -1.234 175.382 176.600 0.027 0.000 1.015 37 E CA -1.776 54.638 56.400 0.023 0.000 0.916 37 E CB 0.564 30.292 29.700 0.046 0.000 0.947 37 E HN -0.668 7.573 8.360 0.013 0.127 0.440 38 P HA -0.170 4.255 4.420 0.009 0.000 0.264 38 P C -0.059 177.253 177.300 0.021 0.000 1.236 38 P CA 0.726 63.835 63.100 0.014 0.000 0.811 38 P CB -1.157 30.548 31.700 0.009 0.000 0.840 39 G N 4.688 113.497 108.800 0.015 0.000 2.176 39 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.232 39 G HA3 -0.383 3.579 3.960 0.003 0.000 0.232 39 G C 0.458 175.364 174.900 0.010 0.000 0.986 39 G CA -0.185 44.918 45.100 0.005 0.000 0.643 39 G HN 0.310 8.607 8.290 0.011 0.000 0.522 40 A N 1.624 124.485 122.820 0.068 0.000 1.930 40 A HA -0.263 4.147 4.320 0.150 0.000 0.217 40 A C 0.763 178.393 177.584 0.077 0.000 1.175 40 A CA 2.829 54.958 52.037 0.153 0.000 0.627 40 A CB -0.547 18.611 19.000 0.263 0.000 0.815 40 A HN 0.079 8.095 8.150 0.063 0.172 0.443 41 E N -0.540 119.686 120.200 0.043 0.000 2.077 41 E HA -0.419 3.970 4.350 0.065 0.000 0.193 41 E C 1.899 178.533 176.600 0.057 0.000 0.989 41 E CA 3.427 59.857 56.400 0.049 0.000 0.800 41 E CB -0.630 29.078 29.700 0.013 0.000 0.746 41 E HN -0.343 8.036 8.360 0.031 0.000 0.452 42 E N -0.965 119.232 120.200 -0.004 0.000 2.152 42 E HA -0.254 4.085 4.350 -0.018 0.000 0.192 42 E C 2.200 178.744 176.600 -0.093 0.000 0.983 42 E CA 2.577 58.955 56.400 -0.037 0.000 0.818 42 E CB -0.510 29.163 29.700 -0.044 0.000 0.758 42 E HN 0.119 8.473 8.360 -0.011 0.000 0.467 43 K N 0.251 120.548 120.400 -0.172 0.000 2.032 43 K HA -0.321 3.805 4.320 -0.323 0.000 0.209 43 K C 2.159 178.605 176.600 -0.255 0.000 1.048 43 K CA 3.577 59.641 56.287 -0.371 0.000 0.927 43 K CB -0.220 31.771 32.500 -0.849 0.000 0.712 43 K HN -0.816 7.254 8.250 -0.147 0.092 0.441 44 F N 0.462 120.264 119.950 -0.246 0.000 2.126 44 F HA -0.430 4.018 4.527 -0.132 0.000 0.299 44 F C 1.510 177.197 175.800 -0.189 0.000 1.096 44 F CA 3.688 61.590 58.000 -0.163 0.000 1.255 44 F CB 0.136 39.067 39.000 -0.114 0.000 0.997 44 F HN 0.361 8.602 8.300 0.078 0.106 0.479 45 K N -0.854 119.515 120.400 -0.052 0.000 2.057 45 K HA -0.426 3.790 4.320 -0.174 0.000 0.207 45 K C 2.359 178.849 176.600 -0.184 0.000 1.049 45 K CA 3.492 59.705 56.287 -0.123 0.000 0.931 45 K CB -0.296 32.184 32.500 -0.032 0.000 0.714 45 K HN 0.153 8.264 8.250 0.067 0.179 0.440 46 E N -1.099 118.997 120.200 -0.172 0.000 2.072 46 E HA -0.233 4.019 4.350 -0.163 0.000 0.190 46 E C 2.476 178.952 176.600 -0.206 0.000 0.982 46 E CA 2.771 59.064 56.400 -0.178 0.000 0.803 46 E CB 0.159 29.762 29.700 -0.162 0.000 0.755 46 E HN -0.324 7.945 8.360 -0.151 0.000 0.453 47 I N 0.168 120.604 120.570 -0.223 0.000 2.194 47 I HA -0.581 3.516 4.170 -0.120 0.000 0.246 47 I C 1.649 177.625 176.117 -0.236 0.000 1.093 47 I CA 4.197 65.379 61.300 -0.197 0.000 1.355 47 I CB -0.113 37.782 38.000 -0.176 0.000 1.046 47 I HN 0.409 8.370 8.210 -0.233 0.109 0.413 48 A N -2.350 120.222 122.820 -0.414 0.000 1.972 48 A HA -0.329 3.688 4.320 -0.504 0.000 0.219 48 A C 1.566 179.078 177.584 -0.120 0.000 1.169 48 A CA 3.251 55.048 52.037 -0.400 0.000 0.635 48 A CB -1.179 17.513 19.000 -0.514 0.000 0.810 48 A HN 0.242 7.903 8.150 -0.491 0.194 0.446 49 E N -1.362 118.768 120.200 -0.116 0.000 2.077 49 E HA -0.301 4.069 4.350 0.034 0.000 0.193 49 E C 1.627 178.248 176.600 0.036 0.000 0.989 49 E CA 2.842 59.217 56.400 -0.042 0.000 0.800 49 E CB -0.333 29.283 29.700 -0.140 0.000 0.746 49 E HN -0.453 7.772 8.360 -0.177 0.029 0.452 50 A N -0.864 121.920 122.820 -0.060 0.000 1.929 50 A HA -0.163 4.276 4.320 0.197 0.000 0.216 50 A C 1.781 179.412 177.584 0.077 0.000 1.176 50 A CA 2.448 54.499 52.037 0.024 0.000 0.628 50 A CB -0.875 18.083 19.000 -0.070 0.000 0.816 50 A HN -0.636 7.344 8.150 -0.131 0.091 0.444 51 Y N -0.448 119.814 120.300 -0.064 0.000 2.224 51 Y HA -0.446 4.146 4.550 0.070 0.000 0.289 51 Y C 1.225 177.143 175.900 0.029 0.000 1.146 51 Y CA 4.367 62.469 58.100 0.004 0.000 1.182 51 Y CB -0.021 38.386 38.460 -0.089 0.000 0.983 51 Y HN 0.581 8.764 8.280 0.153 0.189 0.524 52 D N -1.340 119.170 120.400 0.184 0.000 2.097 52 D HA -0.300 4.413 4.640 0.121 0.000 0.195 52 D C 1.919 178.216 176.300 -0.005 0.000 0.989 52 D CA 3.194 57.255 54.000 0.101 0.000 0.827 52 D CB -0.446 40.419 40.800 0.108 0.000 0.966 52 D HN -0.532 7.934 8.370 0.188 0.017 0.456 53 V N 0.845 120.739 119.914 -0.033 0.000 2.237 53 V HA -0.354 3.693 4.120 -0.123 0.000 0.245 53 V C 1.479 177.405 176.094 -0.281 0.000 1.046 53 V CA 3.949 66.149 62.300 -0.168 0.000 1.007 53 V CB 0.227 31.871 31.823 -0.299 0.000 0.638 53 V HN -0.852 7.368 8.190 0.049 0.000 0.445 54 L N -4.128 116.888 121.223 -0.345 0.000 2.869 54 L HA -0.114 3.891 4.340 -0.559 0.000 0.259 54 L C -0.622 175.923 176.870 -0.541 0.000 1.162 54 L CA 0.542 55.109 54.840 -0.455 0.000 0.975 54 L CB -3.165 38.665 42.059 -0.382 0.000 1.217 54 L HN 0.327 8.301 8.230 -0.246 0.108 0.418 55 S N -4.368 111.073 115.700 -0.433 0.000 2.917 55 S HA 0.022 4.094 4.470 -0.663 0.000 0.269 55 S C -0.248 174.195 174.600 -0.262 0.000 1.072 55 S CA 0.347 58.249 58.200 -0.497 0.000 0.967 55 S CB 2.193 65.074 63.200 -0.530 0.000 0.906 55 S HN -0.331 7.664 8.310 -0.292 0.140 0.463 56 D N 4.549 124.856 120.400 -0.155 0.000 2.336 56 D HA 0.378 4.969 4.640 -0.082 0.000 0.249 56 D C -0.983 175.268 176.300 -0.080 0.000 1.213 56 D CA -2.493 51.455 54.000 -0.087 0.000 0.870 56 D CB 1.063 41.840 40.800 -0.038 0.000 1.076 56 D HN 0.043 8.332 8.370 -0.134 0.000 0.483 57 P HA -0.085 4.306 4.420 -0.050 0.000 0.220 57 P C 1.193 178.479 177.300 -0.023 0.000 1.148 57 P CA 1.828 64.900 63.100 -0.048 0.000 0.803 57 P CB 0.500 32.172 31.700 -0.048 0.000 0.782 58 R N -3.712 116.776 120.500 -0.020 0.000 2.153 58 R HA -0.074 4.259 4.340 -0.012 0.000 0.218 58 R C 2.482 178.783 176.300 0.002 0.000 1.072 58 R CA 0.659 56.754 56.100 -0.010 0.000 0.990 58 R CB -0.864 29.431 30.300 -0.008 0.000 0.889 58 R HN 0.240 8.812 8.270 -0.025 -0.317 0.452 59 K N 0.508 120.910 120.400 0.003 0.000 2.031 59 K HA -0.254 4.085 4.320 0.031 0.000 0.205 59 K C 2.175 178.810 176.600 0.058 0.000 1.049 59 K CA 2.796 59.095 56.287 0.021 0.000 0.939 59 K CB -0.299 32.202 32.500 0.001 0.000 0.717 59 K HN -0.700 7.655 8.250 -0.012 -0.112 0.438 60 R N -1.050 119.476 120.500 0.043 0.000 2.152 60 R HA -0.357 4.125 4.340 0.236 0.000 0.232 60 R C 1.967 178.340 176.300 0.122 0.000 1.117 60 R CA 3.349 59.525 56.100 0.128 0.000 0.981 60 R CB -0.205 30.148 30.300 0.088 0.000 0.870 60 R HN 0.124 8.391 8.270 -0.005 0.000 0.451 61 E N -0.330 119.896 120.200 0.042 0.000 2.085 61 E HA -0.296 4.050 4.350 -0.008 0.000 0.194 61 E C 2.096 178.667 176.600 -0.048 0.000 0.994 61 E CA 3.257 59.653 56.400 -0.008 0.000 0.801 61 E CB -0.155 29.528 29.700 -0.029 0.000 0.743 61 E HN 0.186 8.450 8.360 0.023 0.110 0.453 62 I N -1.782 118.777 120.570 -0.018 0.000 2.439 62 I HA -0.358 3.683 4.170 -0.215 0.000 0.251 62 I C 1.867 177.976 176.117 -0.013 0.000 1.139 62 I CA 3.013 64.276 61.300 -0.062 0.000 1.438 62 I CB 0.014 38.022 38.000 0.014 0.000 1.085 62 I HN -0.709 7.508 8.210 0.023 0.007 0.427 63 F N 1.658 121.578 119.950 -0.050 0.000 2.367 63 F HA -0.152 4.573 4.527 -0.035 -0.219 0.298 63 F C 1.038 176.787 175.800 -0.086 0.000 1.094 63 F CA 2.823 60.802 58.000 -0.035 0.000 1.409 63 F CB 0.842 39.872 39.000 0.049 0.000 1.064 63 F HN -0.654 7.688 8.300 0.249 0.108 0.528 64 D N 0.074 120.532 120.400 0.097 0.000 2.120 64 D HA -0.185 4.432 4.640 -0.038 0.000 0.202 64 D C 2.337 178.584 176.300 -0.089 0.000 0.972 64 D CA 2.923 56.918 54.000 -0.010 0.000 0.837 64 D CB 0.106 40.915 40.800 0.015 0.000 0.989 64 D HN 0.409 8.754 8.370 0.127 0.101 0.469 65 R N -0.889 119.512 120.500 -0.166 0.000 2.081 65 R HA -0.228 4.001 4.340 -0.184 0.000 0.235 65 R C 1.371 177.556 176.300 -0.191 0.000 1.131 65 R CA 2.256 58.185 56.100 -0.286 0.000 0.960 65 R CB 0.042 30.026 30.300 -0.528 0.000 0.856 65 R HN -0.310 7.864 8.270 -0.160 0.000 0.436 66 Y N -2.551 117.666 120.300 -0.138 0.000 2.808 66 Y HA 0.148 4.607 4.550 -0.152 0.000 0.244 66 Y C 0.311 176.017 175.900 -0.324 0.000 1.033 66 Y CA -0.037 57.948 58.100 -0.192 0.000 1.415 66 Y CB 2.362 40.715 38.460 -0.178 0.000 1.420 66 Y HN -0.489 7.669 8.280 -0.202 0.000 0.484 67 G N -2.868 105.698 108.800 -0.389 0.000 2.341 67 G HA2 -0.250 2.755 3.960 -1.802 0.000 0.196 67 G HA3 -0.250 3.298 3.960 -0.688 0.000 0.196 67 G C 0.584 174.745 174.900 -1.233 0.000 1.231 67 G CA -0.191 44.272 45.100 -1.063 0.000 1.155 67 G HN -0.723 7.392 8.290 -0.293 0.000 0.529 68 E N 3.321 122.958 120.200 -0.939 0.000 2.118 68 E HA -0.333 3.802 4.350 -0.359 0.000 0.195 68 E C 1.872 178.341 176.600 -0.217 0.000 0.992 68 E CA 3.336 59.505 56.400 -0.386 0.000 0.804 68 E CB -0.118 29.564 29.700 -0.030 0.000 0.741 68 E HN 0.417 8.349 8.360 -0.713 0.000 0.458 69 E N -1.498 118.575 120.200 -0.212 0.000 2.409 69 E HA -0.202 4.079 4.350 -0.116 0.000 0.198 69 E C 0.844 177.341 176.600 -0.171 0.000 1.024 69 E CA 1.042 57.343 56.400 -0.165 0.000 0.861 69 E CB -0.535 29.055 29.700 -0.184 0.000 0.788 69 E HN 0.249 8.444 8.360 -0.251 0.015 0.521 70 G N -2.786 105.943 108.800 -0.118 0.000 2.662 70 G HA2 -0.004 3.985 3.960 0.048 0.000 0.212 70 G HA3 -0.004 4.123 3.960 0.278 0.000 0.212 70 G C -1.263 173.658 174.900 0.034 0.000 1.141 70 G CA -0.184 44.959 45.100 0.073 0.000 0.797 70 G HN -0.233 7.739 8.290 -0.205 0.195 0.531 71 L N 0.388 121.587 121.223 -0.041 0.000 2.277 71 L HA 0.178 4.537 4.340 0.033 0.000 0.284 71 L C -0.070 176.816 176.870 0.026 0.000 1.028 71 L CA -0.752 54.085 54.840 -0.005 0.000 0.835 71 L CB 1.060 43.100 42.059 -0.031 0.000 1.215 71 L HN -0.681 7.353 8.230 -0.119 0.125 0.425 72 K N 7.799 128.226 120.400 0.046 0.000 3.225 72 K HA 0.030 4.387 4.320 0.062 0.000 0.282 72 K C -0.613 176.044 176.600 0.094 0.000 1.060 72 K CA -1.058 55.266 56.287 0.061 0.000 1.186 72 K CB -1.670 30.857 32.500 0.045 0.000 1.214 72 K HN 0.450 8.726 8.250 0.044 0.000 0.428 73 G N 0.566 109.454 108.800 0.146 0.000 2.432 73 G HA2 0.120 4.179 3.960 0.165 0.000 0.257 73 G HA3 0.120 4.295 3.960 0.358 0.000 0.257 73 G C 0.176 175.202 174.900 0.209 0.000 1.238 73 G CA -0.359 44.875 45.100 0.223 0.000 0.838 73 G HN -0.305 7.978 8.290 0.144 0.094 0.547 74 S N 2.915 118.699 115.700 0.141 0.000 2.516 74 S HA -0.626 3.885 4.470 0.067 0.000 0.247 74 S C 1.462 176.106 174.600 0.073 0.000 1.306 74 S CA 1.456 59.710 58.200 0.091 0.000 1.629 74 S CB -0.848 62.395 63.200 0.073 0.000 2.146 74 S HN 0.590 8.974 8.310 0.124 0.000 0.681 75 G N 3.888 112.738 108.800 0.084 0.000 2.672 75 G HA2 -0.486 3.512 3.960 0.063 0.000 0.332 75 G HA3 -0.486 3.501 3.960 0.046 0.000 0.332 75 G C -1.189 173.743 174.900 0.053 0.000 1.213 75 G CA 1.188 46.324 45.100 0.061 0.000 0.980 75 G HN 0.402 8.643 8.290 0.113 0.117 0.548 76 C N 0.000 119.322 119.300 0.036 0.000 0.000 76 C HA 0.000 4.477 4.460 0.028 0.000 0.000 76 C CA 0.000 59.034 59.018 0.027 0.000 0.000 76 C CB 0.000 27.752 27.740 0.020 0.000 0.000 76 C HN 0.000 8.249 8.230 0.032 0.000 0.000