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 2rmo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDETGKELVL ALYDYQEKSP REVTMKKGDI LTLLNSTNKD WWKVEVKATA DATA SEQUENCE NGKTYERQGF VPAAYVKKLD 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 4.484 4.480 0.006 0.000 0.000 1 M C 0.000 176.301 176.300 0.002 0.000 0.000 1 M CA 0.000 55.302 55.300 0.004 0.000 0.000 1 M CB 0.000 32.601 32.600 0.001 0.000 0.000 2 D N 2.521 122.924 120.400 0.004 0.000 2.894 2 D HA 0.173 4.813 4.640 0.000 0.000 0.273 2 D C -0.646 175.655 176.300 0.002 0.000 1.328 2 D CA -0.015 53.987 54.000 0.002 0.000 0.845 2 D CB 0.510 41.312 40.800 0.003 0.000 1.072 2 D HN 0.313 8.687 8.370 0.007 0.000 0.484 3 E N -1.423 118.778 120.200 0.001 0.000 2.995 3 E HA 0.209 4.559 4.350 -0.001 0.000 0.203 3 E C -1.701 174.896 176.600 -0.005 0.000 0.980 3 E CA -0.575 55.825 56.400 -0.000 0.000 1.172 3 E CB -0.029 29.673 29.700 0.003 0.000 1.088 3 E HN -0.100 8.183 8.360 0.000 0.077 0.463 4 T N -3.284 111.267 114.554 -0.006 0.000 4.009 4 T HA 0.238 4.583 4.350 -0.009 0.000 0.323 4 T C -0.912 173.783 174.700 -0.009 0.000 0.760 4 T CA 0.089 62.184 62.100 -0.008 0.000 0.987 4 T CB 1.058 69.922 68.868 -0.007 0.000 1.070 4 T HN -0.576 7.601 8.240 -0.005 0.060 0.471 5 G N 3.811 112.604 108.800 -0.012 0.000 4.783 5 G HA2 -0.030 3.923 3.960 -0.013 0.000 0.225 5 G HA3 -0.030 3.924 3.960 -0.010 0.000 0.225 5 G C -0.990 173.901 174.900 -0.016 0.000 1.572 5 G CA 0.782 45.874 45.100 -0.013 0.000 1.037 5 G HN 0.155 8.437 8.290 -0.013 0.000 0.487 6 K N -0.669 119.719 120.400 -0.020 0.000 2.763 6 K HA 0.261 4.567 4.320 -0.024 0.000 0.207 6 K C -0.424 176.155 176.600 -0.035 0.000 1.532 6 K CA -0.262 56.010 56.287 -0.026 0.000 1.059 6 K CB 1.314 33.799 32.500 -0.026 0.000 1.854 6 K HN -0.412 7.826 8.250 -0.020 0.000 0.497 7 E N -2.313 117.864 120.200 -0.039 0.000 2.390 7 E HA 0.308 4.629 4.350 -0.049 0.000 0.280 7 E C -1.836 174.738 176.600 -0.042 0.000 0.992 7 E CA -0.559 55.810 56.400 -0.051 0.000 0.790 7 E CB 3.795 33.448 29.700 -0.078 0.000 1.248 7 E HN -0.053 8.287 8.360 -0.033 0.000 0.447 8 L N -0.379 120.819 121.223 -0.041 0.000 2.465 8 L HA 0.669 5.258 4.340 -0.013 -0.257 0.257 8 L C -2.005 174.856 176.870 -0.014 0.000 0.988 8 L CA -0.910 53.918 54.840 -0.019 0.000 0.827 8 L CB 4.351 46.404 42.059 -0.009 0.000 1.397 8 L HN 0.134 8.334 8.230 -0.049 0.000 0.410 9 V N -3.147 116.780 119.914 0.022 0.000 2.823 9 V HA 0.655 4.890 4.120 0.040 -0.091 0.312 9 V C -2.610 173.526 176.094 0.069 0.000 1.072 9 V CA -2.949 59.388 62.300 0.062 0.000 0.937 9 V CB 3.079 34.989 31.823 0.145 0.000 1.013 9 V HN 0.884 8.984 8.190 0.030 0.108 0.430 10 L N 3.426 124.692 121.223 0.072 0.000 2.307 10 L HA 0.631 5.154 4.340 0.037 -0.161 0.282 10 L C -1.474 175.432 176.870 0.059 0.000 1.051 10 L CA -2.189 52.680 54.840 0.049 0.000 0.804 10 L CB 3.378 45.453 42.059 0.026 0.000 1.197 10 L HN 0.772 8.952 8.230 0.083 0.100 0.431 11 A N 4.456 127.299 122.820 0.039 0.000 2.279 11 A HA 0.337 4.699 4.320 0.070 0.000 0.306 11 A C -0.421 177.147 177.584 -0.026 0.000 1.300 11 A CA -1.111 50.949 52.037 0.039 0.000 0.925 11 A CB 0.406 19.438 19.000 0.052 0.000 1.152 11 A HN 0.914 8.987 8.150 0.028 0.094 0.544 12 L N 3.924 125.111 121.223 -0.059 0.000 2.102 12 L HA -0.024 4.155 4.340 -0.268 0.000 0.202 12 L C 0.362 176.934 176.870 -0.498 0.000 1.076 12 L CA 2.185 56.846 54.840 -0.299 0.000 0.761 12 L CB 0.557 42.404 42.059 -0.354 0.000 0.921 12 L HN 0.426 8.571 8.230 0.026 0.101 0.444 13 Y N -3.242 117.029 120.300 -0.047 0.000 2.393 13 Y HA 0.015 4.498 4.550 -0.111 0.000 0.341 13 Y C -1.280 174.573 175.900 -0.079 0.000 0.988 13 Y CA -1.399 56.611 58.100 -0.150 0.000 1.078 13 Y CB 2.051 40.249 38.460 -0.436 0.000 1.203 13 Y HN -0.913 7.418 8.280 0.085 0.000 0.453 14 D N 0.374 120.833 120.400 0.098 0.000 2.364 14 D HA -0.281 4.565 4.640 0.127 -0.130 0.236 14 D C -1.611 174.825 176.300 0.226 0.000 1.221 14 D CA 0.707 54.780 54.000 0.122 0.000 0.891 14 D CB 0.649 41.494 40.800 0.074 0.000 1.190 14 D HN -0.110 8.310 8.370 0.084 0.000 0.449 15 Y N -1.019 119.322 120.300 0.068 0.000 2.705 15 Y HA 0.170 4.781 4.550 0.101 0.000 0.332 15 Y C -1.922 174.031 175.900 0.089 0.000 1.157 15 Y CA -1.644 56.520 58.100 0.108 0.000 1.091 15 Y CB 3.949 42.516 38.460 0.177 0.000 1.301 15 Y HN 0.147 8.575 8.280 0.247 0.000 0.488 16 Q N 0.722 120.313 119.800 -0.348 0.000 2.709 16 Q HA 0.261 4.577 4.340 -0.040 0.000 0.232 16 Q C -1.559 174.302 176.000 -0.231 0.000 0.856 16 Q CA -0.498 55.187 55.803 -0.196 0.000 0.788 16 Q CB 1.862 30.502 28.738 -0.162 0.000 1.386 16 Q HN 0.082 7.629 8.270 -1.204 0.000 0.453 17 E N 2.417 122.606 120.200 -0.017 0.000 2.467 17 E HA -0.231 4.182 4.350 0.105 0.000 0.264 17 E C -0.666 175.933 176.600 -0.002 0.000 1.020 17 E CA 1.145 57.576 56.400 0.052 0.000 0.945 17 E CB 0.390 30.159 29.700 0.114 0.000 0.942 17 E HN -0.032 8.367 8.360 0.066 0.000 0.449 18 K N 0.738 121.145 120.400 0.011 0.000 2.436 18 K HA 0.034 4.347 4.320 -0.011 0.000 0.198 18 K C -0.677 175.931 176.600 0.013 0.000 1.174 18 K CA 0.460 56.746 56.287 -0.002 0.000 0.951 18 K CB 0.398 32.889 32.500 -0.016 0.000 1.040 18 K HN 0.338 8.615 8.250 0.045 0.000 0.536 19 S N 0.220 115.938 115.700 0.029 0.000 2.648 19 S HA 0.429 4.910 4.470 0.019 0.000 0.305 19 S C -0.871 173.757 174.600 0.046 0.000 1.094 19 S CA -2.666 55.551 58.200 0.029 0.000 0.983 19 S CB 1.939 65.150 63.200 0.018 0.000 1.101 19 S HN -0.726 7.611 8.310 0.045 0.000 0.514 20 P HA 0.042 4.493 4.420 0.051 0.000 0.226 20 P C -0.674 176.662 177.300 0.059 0.000 1.153 20 P CA 0.911 64.040 63.100 0.048 0.000 0.777 20 P CB 0.356 32.078 31.700 0.036 0.000 0.794 21 R N -4.839 115.700 120.500 0.065 0.000 2.586 21 R HA 0.151 4.535 4.340 0.073 0.000 0.306 21 R C -0.772 175.606 176.300 0.129 0.000 1.079 21 R CA -0.868 55.285 56.100 0.088 0.000 1.083 21 R CB -0.359 29.997 30.300 0.093 0.000 1.306 21 R HN -0.499 7.752 8.270 0.056 0.053 0.567 22 E N -1.250 119.021 120.200 0.118 0.000 2.416 22 E HA 0.448 4.916 4.350 0.196 0.000 0.273 22 E C -1.781 174.908 176.600 0.149 0.000 0.935 22 E CA -0.956 55.542 56.400 0.163 0.000 0.784 22 E CB 3.624 33.431 29.700 0.177 0.000 1.301 22 E HN -0.688 7.633 8.360 0.096 0.096 0.454 23 V N -4.074 115.955 119.914 0.192 0.000 3.145 23 V HA 0.696 5.109 4.120 0.135 -0.212 0.311 23 V C -1.381 174.873 176.094 0.266 0.000 1.238 23 V CA -3.232 59.171 62.300 0.172 0.000 1.066 23 V CB 2.415 34.309 31.823 0.118 0.000 1.144 23 V HN -0.233 8.102 8.190 0.241 0.000 0.465 24 T N -1.575 113.111 114.554 0.220 0.000 2.841 24 T HA 0.324 4.959 4.350 0.476 0.000 0.296 24 T C -1.672 173.147 174.700 0.199 0.000 1.166 24 T CA -1.559 60.712 62.100 0.285 0.000 1.007 24 T CB 1.765 70.757 68.868 0.207 0.000 1.253 24 T HN -0.228 8.103 8.240 0.153 0.000 0.511 25 M N -2.180 117.550 119.600 0.216 0.000 2.721 25 M HA 0.463 5.006 4.480 0.105 0.000 0.271 25 M C -2.726 173.651 176.300 0.127 0.000 1.259 25 M CA -0.947 54.437 55.300 0.141 0.000 0.835 25 M CB 2.716 35.390 32.600 0.124 0.000 1.689 25 M HN 0.031 8.503 8.290 0.302 0.000 0.470 26 K N -0.381 120.067 120.400 0.080 0.000 2.340 26 K HA 0.257 4.618 4.320 0.070 0.000 0.244 26 K C -1.035 175.584 176.600 0.031 0.000 0.973 26 K CA -1.680 54.641 56.287 0.056 0.000 0.828 26 K CB 4.222 36.745 32.500 0.037 0.000 1.226 26 K HN 0.295 8.727 8.250 0.066 -0.143 0.437 27 K N 0.249 120.656 120.400 0.011 0.000 2.405 27 K HA -0.446 3.960 4.320 -0.050 -0.116 0.276 27 K C 1.072 177.656 176.600 -0.027 0.000 1.099 27 K CA 1.395 57.665 56.287 -0.029 0.000 1.120 27 K CB -1.631 30.843 32.500 -0.043 0.000 0.877 27 K HN 0.341 8.602 8.250 0.019 0.000 0.472 28 G N 4.872 113.652 108.800 -0.033 0.000 2.131 28 G HA2 -0.485 3.457 3.960 -0.030 0.000 0.223 28 G HA3 -0.485 3.461 3.960 -0.024 0.000 0.223 28 G C -0.850 174.047 174.900 -0.005 0.000 0.990 28 G CA -0.096 44.990 45.100 -0.024 0.000 0.671 28 G HN 0.895 9.051 8.290 -0.044 0.107 0.521 29 D N 0.443 120.848 120.400 0.007 0.000 2.340 29 D HA 0.270 4.917 4.640 0.012 0.000 0.251 29 D C -1.239 175.075 176.300 0.024 0.000 1.080 29 D CA -1.248 52.763 54.000 0.018 0.000 0.971 29 D CB 1.968 42.787 40.800 0.032 0.000 1.137 29 D HN -0.182 8.159 8.370 0.008 0.034 0.475 30 I N 0.771 121.354 120.570 0.022 0.000 2.466 30 I HA 0.722 5.142 4.170 0.031 -0.232 0.289 30 I C -0.869 175.264 176.117 0.027 0.000 1.026 30 I CA -1.493 59.821 61.300 0.024 0.000 1.078 30 I CB 2.503 40.510 38.000 0.012 0.000 1.249 30 I HN -0.045 8.176 8.210 0.018 0.000 0.429 31 L N 5.702 126.948 121.223 0.038 0.000 2.365 31 L HA 0.459 4.815 4.340 0.027 0.000 0.273 31 L C -0.570 176.316 176.870 0.027 0.000 1.000 31 L CA -2.238 52.624 54.840 0.038 0.000 0.819 31 L CB 2.780 44.876 42.059 0.062 0.000 1.284 31 L HN 0.734 8.992 8.230 0.047 0.000 0.418 32 T N 6.947 121.508 114.554 0.012 0.000 2.751 32 T HA -0.030 4.482 4.350 -0.007 -0.166 0.290 32 T C -0.571 174.126 174.700 -0.005 0.000 0.919 32 T CA 1.427 63.526 62.100 -0.002 0.000 1.136 32 T CB -0.344 68.519 68.868 -0.008 0.000 0.875 32 T HN 0.359 8.605 8.240 0.010 0.000 0.532 33 L N 6.670 127.881 121.223 -0.020 0.000 2.455 33 L HA -0.250 4.087 4.340 -0.006 0.000 0.272 33 L C -1.560 175.283 176.870 -0.045 0.000 1.174 33 L CA 0.889 55.705 54.840 -0.040 0.000 0.869 33 L CB 0.054 42.048 42.059 -0.108 0.000 1.130 33 L HN 0.141 8.314 8.230 -0.027 0.041 0.474 34 L N 3.730 124.932 121.223 -0.035 0.000 2.586 34 L HA 0.118 4.437 4.340 -0.035 0.000 0.204 34 L C 0.082 176.936 176.870 -0.027 0.000 1.053 34 L CA 0.315 55.135 54.840 -0.033 0.000 0.856 34 L CB 1.151 43.188 42.059 -0.037 0.000 1.192 34 L HN 0.616 8.835 8.230 -0.018 0.000 0.484 35 N N -1.972 116.725 118.700 -0.005 0.000 2.324 35 N HA 0.197 4.931 4.740 -0.009 0.000 0.285 35 N C -1.947 173.593 175.510 0.050 0.000 1.076 35 N CA 0.464 53.529 53.050 0.026 0.000 0.864 35 N CB 3.610 42.145 38.487 0.080 0.000 1.632 35 N HN -0.429 7.957 8.380 0.010 0.000 0.478 36 S N 1.380 117.071 115.700 -0.016 0.000 2.902 36 S HA 0.284 4.854 4.470 0.167 0.000 0.250 36 S C 0.907 175.573 174.600 0.110 0.000 1.046 36 S CA -1.457 56.711 58.200 -0.054 0.000 1.069 36 S CB 0.039 62.905 63.200 -0.557 0.000 0.967 36 S HN 0.483 8.776 8.310 -0.027 0.000 0.530 37 T N 2.308 116.945 114.554 0.138 0.000 2.822 37 T HA -0.279 4.121 4.350 0.083 0.000 0.270 37 T C 0.004 174.803 174.700 0.165 0.000 1.064 37 T CA 1.881 64.056 62.100 0.124 0.000 1.131 37 T CB 0.010 68.945 68.868 0.111 0.000 0.858 37 T HN -0.093 8.232 8.240 0.141 0.000 0.483 38 N N -1.841 117.011 118.700 0.254 0.000 2.448 38 N HA 0.119 4.957 4.740 0.164 0.000 0.274 38 N C -0.163 175.528 175.510 0.303 0.000 1.239 38 N CA -0.096 53.098 53.050 0.240 0.000 0.982 38 N CB 1.646 40.277 38.487 0.240 0.000 1.199 38 N HN -0.027 8.511 8.380 0.319 0.033 0.576 39 K N -3.453 117.050 120.400 0.172 0.000 2.440 39 K HA 0.152 4.650 4.320 0.296 0.000 0.207 39 K C -0.900 175.629 176.600 -0.118 0.000 1.112 39 K CA 0.018 56.378 56.287 0.122 0.000 1.036 39 K CB 0.766 33.313 32.500 0.078 0.000 0.935 39 K HN 0.333 8.655 8.250 0.120 0.000 0.564 40 D N -2.483 117.816 120.400 -0.168 0.000 2.470 40 D HA 0.253 4.568 4.640 -0.541 0.000 0.238 40 D C -0.980 174.818 176.300 -0.837 0.000 1.054 40 D CA 1.952 55.680 54.000 -0.454 0.000 0.896 40 D CB 2.465 43.129 40.800 -0.227 0.000 1.118 40 D HN -0.619 7.973 8.370 -0.005 -0.225 0.497 41 W N -2.287 118.832 121.300 -0.302 0.000 2.936 41 W HA 0.484 5.093 4.660 -0.379 -0.176 0.338 41 W C -1.964 174.575 176.519 0.034 0.000 1.121 41 W CA -0.893 56.312 57.345 -0.233 0.000 1.209 41 W CB 3.414 32.796 29.460 -0.130 0.000 1.420 41 W HN -0.917 7.456 8.180 0.074 -0.148 0.516 42 W N -1.324 120.182 121.300 0.345 0.000 2.761 42 W HA 0.410 5.230 4.660 0.267 0.000 0.340 42 W C -1.261 175.442 176.519 0.307 0.000 1.072 42 W CA -2.945 54.560 57.345 0.267 0.000 1.215 42 W CB 3.331 32.859 29.460 0.114 0.000 1.420 42 W HN 0.948 9.328 8.180 0.332 0.000 0.519 43 K N 3.239 123.882 120.400 0.404 0.000 2.267 43 K HA 0.689 5.073 4.320 -0.241 -0.209 0.282 43 K C -1.039 175.560 176.600 -0.002 0.000 1.078 43 K CA -1.369 54.910 56.287 -0.012 0.000 0.903 43 K CB 0.617 33.029 32.500 -0.147 0.000 1.111 43 K HN 0.887 9.279 8.250 0.406 0.102 0.475 44 V N 0.010 119.911 119.914 -0.022 0.000 3.046 44 V HA 0.906 5.161 4.120 0.003 -0.132 0.316 44 V C -2.022 174.053 176.094 -0.033 0.000 1.104 44 V CA -3.779 58.524 62.300 0.005 0.000 1.006 44 V CB 4.109 35.972 31.823 0.067 0.000 1.058 44 V HN 0.672 8.827 8.190 -0.058 0.000 0.440 45 E N 1.709 121.899 120.200 -0.016 0.000 2.129 45 E HA 0.733 5.253 4.350 -0.026 -0.186 0.268 45 E C -0.371 176.227 176.600 -0.005 0.000 0.900 45 E CA -1.846 54.544 56.400 -0.016 0.000 0.755 45 E CB 2.130 31.821 29.700 -0.015 0.000 1.117 45 E HN -0.031 8.325 8.360 -0.006 0.000 0.410 46 V N 0.616 120.528 119.914 -0.003 0.000 3.234 46 V HA 0.337 4.454 4.120 -0.005 0.000 0.317 46 V C -2.517 173.550 176.094 -0.044 0.000 1.081 46 V CA -2.641 59.653 62.300 -0.010 0.000 1.037 46 V CB 2.347 34.173 31.823 0.005 0.000 1.148 46 V HN 0.603 8.792 8.190 -0.002 0.000 0.453 47 K N -1.146 119.210 120.400 -0.073 0.000 2.267 47 K HA 0.646 4.992 4.320 -0.165 -0.125 0.246 47 K C -1.661 174.804 176.600 -0.225 0.000 0.954 47 K CA -0.916 55.285 56.287 -0.143 0.000 0.824 47 K CB 3.024 35.465 32.500 -0.099 0.000 1.167 47 K HN -0.089 8.129 8.250 -0.052 0.000 0.431 48 A N 1.517 124.075 122.820 -0.437 0.000 2.547 48 A HA 0.354 4.514 4.320 -0.267 0.000 0.297 48 A C -2.551 174.710 177.584 -0.537 0.000 1.056 48 A CA -0.069 51.672 52.037 -0.492 0.000 0.688 48 A CB 2.862 21.514 19.000 -0.580 0.000 1.282 48 A HN 0.912 8.743 8.150 -0.532 0.000 0.400 49 T N 3.261 117.675 114.554 -0.234 0.000 2.771 49 T HA 0.929 5.420 4.350 -0.086 -0.192 0.281 49 T C -0.537 174.178 174.700 0.024 0.000 0.982 49 T CA -1.100 60.946 62.100 -0.089 0.000 0.978 49 T CB 0.917 69.759 68.868 -0.043 0.000 0.930 49 T HN 0.069 8.209 8.240 -0.167 0.000 0.447 50 A N 6.915 129.818 122.820 0.139 0.000 2.589 50 A HA 0.281 4.663 4.320 0.103 0.000 0.296 50 A C -1.488 176.175 177.584 0.131 0.000 1.062 50 A CA -0.004 52.133 52.037 0.166 0.000 0.686 50 A CB 1.809 20.976 19.000 0.278 0.000 1.282 50 A HN 0.654 8.903 8.150 0.166 0.000 0.404 51 N N 0.364 119.112 118.700 0.079 0.000 2.714 51 N HA -0.270 4.494 4.740 0.039 0.000 0.250 51 N C -0.289 175.250 175.510 0.049 0.000 1.117 51 N CA 1.144 54.226 53.050 0.052 0.000 0.719 51 N CB -1.937 36.575 38.487 0.042 0.000 1.081 51 N HN 0.774 9.196 8.380 0.070 0.000 0.557 52 G N -4.417 104.412 108.800 0.050 0.000 2.160 52 G HA2 -0.464 3.515 3.960 0.033 0.000 0.251 52 G HA3 -0.464 3.514 3.960 0.031 0.000 0.251 52 G C -1.462 173.466 174.900 0.047 0.000 1.008 52 G CA 0.098 45.221 45.100 0.039 0.000 0.724 52 G HN 0.161 8.451 8.290 0.053 0.032 0.514 53 K N -0.050 120.395 120.400 0.075 0.000 2.426 53 K HA 0.398 4.757 4.320 0.064 0.000 0.251 53 K C -1.602 175.071 176.600 0.121 0.000 0.941 53 K CA -1.807 54.535 56.287 0.093 0.000 0.808 53 K CB 3.448 36.010 32.500 0.104 0.000 1.265 53 K HN -0.213 7.929 8.250 0.092 0.164 0.432 54 T N 0.250 114.857 114.554 0.089 0.000 2.756 54 T HA 0.608 5.092 4.350 -0.027 -0.150 0.290 54 T C -0.507 174.251 174.700 0.097 0.000 0.985 54 T CA -1.114 61.007 62.100 0.035 0.000 0.955 54 T CB 0.392 69.258 68.868 -0.004 0.000 0.930 54 T HN 0.175 8.460 8.240 0.075 0.000 0.451 55 Y N 2.615 122.918 120.300 0.004 0.000 2.576 55 Y HA 0.492 5.043 4.550 0.002 0.000 0.346 55 Y C -2.438 173.464 175.900 0.003 0.000 1.018 55 Y CA -2.792 55.310 58.100 0.003 0.000 1.050 55 Y CB 2.828 41.290 38.460 0.003 0.000 1.280 55 Y HN 0.783 8.862 8.280 -0.336 0.000 0.474 56 E N 1.493 121.771 120.200 0.129 0.000 2.221 56 E HA 0.639 5.072 4.350 -0.073 -0.127 0.268 56 E C -0.765 175.923 176.600 0.147 0.000 0.933 56 E CA -1.321 55.106 56.400 0.044 0.000 0.809 56 E CB 2.980 32.694 29.700 0.024 0.000 1.190 56 E HN 0.393 8.873 8.360 0.201 0.000 0.406 57 R N 0.595 121.145 120.500 0.083 0.000 2.837 57 R HA 0.462 4.868 4.340 0.109 0.000 0.271 57 R C -2.366 173.948 176.300 0.023 0.000 0.993 57 R CA -1.699 54.458 56.100 0.095 0.000 0.931 57 R CB 2.516 32.902 30.300 0.143 0.000 1.206 57 R HN 0.890 9.063 8.270 0.021 0.110 0.474 58 Q N -0.112 119.685 119.800 -0.005 0.000 2.230 58 Q HA 0.409 4.842 4.340 -0.075 -0.138 0.248 58 Q C -0.331 175.602 176.000 -0.113 0.000 0.915 58 Q CA -0.225 55.532 55.803 -0.077 0.000 0.900 58 Q CB 2.030 30.705 28.738 -0.106 0.000 1.229 58 Q HN 0.283 8.560 8.270 0.011 0.000 0.439 59 G N -0.552 108.128 108.800 -0.199 0.000 2.600 59 G HA2 0.355 4.205 3.960 -0.182 0.000 0.293 59 G HA3 0.355 4.296 3.960 -0.030 0.000 0.293 59 G C -3.125 171.581 174.900 -0.324 0.000 1.408 59 G CA -0.204 44.784 45.100 -0.186 0.000 0.782 59 G HN 0.383 8.544 8.290 -0.215 0.000 0.482 60 F N -1.916 118.103 119.950 0.116 0.000 2.508 60 F HA 0.942 5.795 4.527 0.189 -0.213 0.325 60 F C -0.357 175.585 175.800 0.237 0.000 1.090 60 F CA -1.322 56.778 58.000 0.166 0.000 0.945 60 F CB 4.036 43.087 39.000 0.084 0.000 1.156 60 F HN -0.008 8.418 8.300 0.209 0.000 0.463 61 V N -4.996 115.199 119.914 0.468 0.000 3.007 61 V HA 0.627 4.851 4.120 0.173 0.000 0.311 61 V C -2.568 173.530 176.094 0.007 0.000 1.120 61 V CA -4.654 57.773 62.300 0.211 0.000 0.980 61 V CB 2.428 34.296 31.823 0.076 0.000 1.033 61 V HN 0.898 9.402 8.190 0.523 0.000 0.429 62 P HA 0.239 3.769 4.420 -1.713 -0.137 0.269 62 P C 0.028 176.768 177.300 -0.934 0.000 1.252 62 P CA -0.668 61.740 63.100 -1.153 0.000 0.780 62 P CB -0.625 30.261 31.700 -1.357 0.000 0.829 63 A N 5.320 127.429 122.820 -1.185 0.000 2.178 63 A HA -0.226 3.112 4.320 -1.637 0.000 0.218 63 A C 0.142 177.191 177.584 -0.893 0.000 1.157 63 A CA 2.103 53.218 52.037 -1.538 0.000 0.689 63 A CB -0.357 17.255 19.000 -2.314 0.000 0.787 63 A HN 0.279 7.565 8.150 -1.262 0.106 0.465 64 A N -3.895 118.448 122.820 -0.796 0.000 2.067 64 A HA -0.160 3.949 4.320 -0.353 0.000 0.217 64 A C 0.855 178.342 177.584 -0.162 0.000 1.156 64 A CA 1.984 53.713 52.037 -0.513 0.000 0.683 64 A CB 0.110 18.720 19.000 -0.650 0.000 0.808 64 A HN 0.131 7.604 8.150 -1.015 0.069 0.455 65 Y N -5.449 114.734 120.300 -0.194 0.000 2.507 65 Y HA 0.235 4.950 4.550 0.275 0.000 0.263 65 Y C -0.683 175.216 175.900 -0.002 0.000 1.093 65 Y CA -1.622 56.497 58.100 0.033 0.000 1.285 65 Y CB 1.285 39.751 38.460 0.011 0.000 1.115 65 Y HN -0.428 7.385 8.280 -0.515 0.158 0.533 66 V N -5.626 114.311 119.914 0.039 0.000 2.715 66 V HA 0.975 5.350 4.120 0.118 -0.185 0.310 66 V C -1.561 174.658 176.094 0.208 0.000 1.054 66 V CA -3.727 58.636 62.300 0.105 0.000 0.928 66 V CB 2.834 34.738 31.823 0.135 0.000 1.007 66 V HN -0.401 7.699 8.190 -0.149 0.000 0.437 67 K N 2.902 123.468 120.400 0.277 0.000 2.482 67 K HA 0.398 5.098 4.320 0.634 0.000 0.251 67 K C -1.070 175.658 176.600 0.214 0.000 0.936 67 K CA -1.793 54.702 56.287 0.346 0.000 0.791 67 K CB 3.877 36.489 32.500 0.186 0.000 1.213 67 K HN 0.396 8.761 8.250 0.191 0.000 0.428 68 K N 6.586 127.052 120.400 0.110 0.000 2.414 68 K HA -0.175 4.247 4.320 -0.036 -0.124 0.272 68 K C 0.131 176.722 176.600 -0.014 0.000 0.993 68 K CA 1.439 57.694 56.287 -0.052 0.000 0.964 68 K CB 0.255 32.614 32.500 -0.235 0.000 0.925 68 K HN 0.549 8.875 8.250 0.127 0.000 0.487 69 L N 4.459 125.668 121.223 -0.022 0.000 2.783 69 L HA 0.052 4.390 4.340 -0.002 0.000 0.236 69 L C -0.460 176.394 176.870 -0.026 0.000 1.225 69 L CA -0.455 54.377 54.840 -0.013 0.000 1.026 69 L CB -0.588 41.467 42.059 -0.007 0.000 1.314 69 L HN 0.562 8.773 8.230 -0.033 0.000 0.489 70 D N 0.000 120.374 120.400 -0.044 0.000 6.856 70 D HA 0.000 4.613 4.640 -0.046 0.000 0.175 70 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 70 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 70 D HN 0.000 8.236 8.370 -0.057 0.099 0.683