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 2g31_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIYKGVIQAI QKSDEGHPFR AYLESEVAIS EELVQKYSNS ALGHVNCTIK DATA SEQUENCE ELRRLFLVDD 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 R HA 0.000 4.367 4.340 0.045 0.000 0.208 1 R C 0.000 176.373 176.300 0.121 0.000 0.893 1 R CA 0.000 56.144 56.100 0.074 0.000 0.921 1 R CB 0.000 30.340 30.300 0.067 0.000 0.687 2 I N 2.501 123.127 120.570 0.094 0.000 6.373 2 I HA -0.446 3.768 4.170 0.073 0.000 0.126 2 I C -1.346 174.849 176.117 0.129 0.000 1.554 2 I CA 0.305 61.656 61.300 0.085 0.000 2.468 2 I CB -0.649 37.377 38.000 0.043 0.000 2.951 2 I HN 0.243 8.494 8.210 0.069 0.000 0.282 3 Y N 2.904 123.201 120.300 -0.005 0.000 2.503 3 Y HA -0.117 4.430 4.550 -0.006 0.000 0.278 3 Y C 1.294 177.191 175.900 -0.005 0.000 1.111 3 Y CA 1.178 59.275 58.100 -0.005 0.000 1.270 3 Y CB 0.635 39.093 38.460 -0.004 0.000 1.063 3 Y HN -0.150 8.282 8.280 0.254 0.000 0.548 4 K N 2.013 122.479 120.400 0.110 0.000 2.997 4 K HA 0.153 4.487 4.320 0.023 0.000 0.249 4 K C -0.648 175.958 176.600 0.011 0.000 1.284 4 K CA -0.841 55.475 56.287 0.048 0.000 1.245 4 K CB -1.315 31.224 32.500 0.064 0.000 1.670 4 K HN 0.059 8.389 8.250 0.133 0.000 0.385 5 G N -0.218 108.569 108.800 -0.022 0.000 3.591 5 G HA2 0.021 3.976 3.960 -0.008 0.000 0.282 5 G HA3 0.021 3.962 3.960 -0.031 0.000 0.282 5 G C -0.536 174.345 174.900 -0.031 0.000 1.238 5 G CA 0.237 45.323 45.100 -0.024 0.000 0.993 5 G HN -0.329 7.868 8.290 -0.055 0.060 0.542 6 V N -2.815 117.083 119.914 -0.027 0.000 3.013 6 V HA 0.095 4.198 4.120 -0.028 0.000 0.238 6 V C 0.892 176.979 176.094 -0.011 0.000 1.161 6 V CA 0.928 63.213 62.300 -0.025 0.000 1.170 6 V CB 0.782 32.586 31.823 -0.032 0.000 0.917 6 V HN -0.504 7.584 8.190 -0.019 0.090 0.478 7 I N -0.992 119.575 120.570 -0.004 0.000 2.852 7 I HA -0.215 3.955 4.170 0.000 0.000 0.264 7 I C 1.519 177.637 176.117 0.002 0.000 1.179 7 I CA 2.749 64.050 61.300 0.001 0.000 1.480 7 I CB -0.181 37.823 38.000 0.005 0.000 1.111 7 I HN -0.521 7.687 8.210 -0.003 0.000 0.441 8 Q N -0.188 119.613 119.800 0.002 0.000 2.123 8 Q HA -0.179 4.164 4.340 0.005 0.000 0.196 8 Q C 2.002 178.003 176.000 0.002 0.000 0.958 8 Q CA 3.312 59.117 55.803 0.003 0.000 0.841 8 Q CB 0.410 29.151 28.738 0.004 0.000 0.915 8 Q HN -0.346 7.905 8.270 0.000 0.020 0.455 9 A N 0.058 122.877 122.820 -0.002 0.000 1.858 9 A HA -0.219 4.100 4.320 -0.000 0.000 0.216 9 A C 1.994 179.580 177.584 0.004 0.000 1.190 9 A CA 3.072 55.108 52.037 -0.002 0.000 0.617 9 A CB -1.051 17.943 19.000 -0.009 0.000 0.827 9 A HN 0.230 8.376 8.150 -0.006 0.000 0.443 10 I N -3.346 117.226 120.570 0.003 0.000 2.530 10 I HA -0.391 3.784 4.170 0.009 0.000 0.257 10 I C 2.256 178.379 176.117 0.010 0.000 1.179 10 I CA 3.001 64.305 61.300 0.007 0.000 1.440 10 I CB -0.238 37.764 38.000 0.003 0.000 1.087 10 I HN -0.728 7.481 8.210 -0.001 0.000 0.440 11 Q N -0.642 119.163 119.800 0.008 0.000 2.008 11 Q HA -0.313 4.032 4.340 0.009 0.000 0.196 11 Q C 2.144 178.150 176.000 0.012 0.000 0.973 11 Q CA 3.080 58.888 55.803 0.009 0.000 0.826 11 Q CB 0.081 28.823 28.738 0.006 0.000 0.894 11 Q HN -0.417 7.695 8.270 0.005 0.161 0.439 12 K N 0.765 121.170 120.400 0.010 0.000 2.015 12 K HA -0.442 3.881 4.320 0.006 0.000 0.220 12 K C 2.726 179.339 176.600 0.022 0.000 1.055 12 K CA 3.492 59.786 56.287 0.011 0.000 0.951 12 K CB -0.223 32.281 32.500 0.008 0.000 0.725 12 K HN 0.333 8.485 8.250 0.007 0.102 0.449 13 S N -2.996 112.721 115.700 0.028 0.000 2.440 13 S HA -0.302 4.202 4.470 0.058 0.000 0.240 13 S C 1.784 176.414 174.600 0.050 0.000 1.014 13 S CA 3.703 61.931 58.200 0.046 0.000 0.980 13 S CB -0.509 62.716 63.200 0.043 0.000 0.775 13 S HN -0.351 7.972 8.310 0.022 0.000 0.499 14 D N -0.836 119.585 120.400 0.034 0.000 2.271 14 D HA 0.022 4.681 4.640 0.031 0.000 0.206 14 D C 0.537 176.857 176.300 0.033 0.000 0.967 14 D CA 1.550 55.568 54.000 0.029 0.000 0.867 14 D CB 0.547 41.358 40.800 0.017 0.000 0.960 14 D HN 0.041 8.232 8.370 0.025 0.194 0.509 15 E N -0.800 119.416 120.200 0.026 0.000 2.038 15 E HA -0.056 4.305 4.350 0.018 0.000 0.190 15 E C 2.215 178.819 176.600 0.007 0.000 0.967 15 E CA 1.049 57.458 56.400 0.015 0.000 0.816 15 E CB 0.880 30.580 29.700 0.001 0.000 0.784 15 E HN -0.185 7.948 8.360 0.022 0.240 0.456 16 G N -1.220 107.579 108.800 -0.001 0.000 2.719 16 G HA2 -0.267 3.635 3.960 -0.097 0.000 0.219 16 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 16 G C 0.171 175.047 174.900 -0.040 0.000 1.234 16 G CA 1.761 46.839 45.100 -0.038 0.000 0.788 16 G HN 0.267 8.455 8.290 0.008 0.106 0.619 17 H N -3.334 115.774 119.070 0.064 0.000 3.024 17 H HA 0.209 4.809 4.556 0.073 0.000 0.324 17 H C -1.433 173.931 175.328 0.059 0.000 1.347 17 H CA -2.089 54.018 56.048 0.097 0.000 1.182 17 H CB 1.644 31.525 29.762 0.199 0.000 1.889 17 H HN -0.785 7.591 8.280 0.160 0.000 0.528 18 P HA 0.067 4.473 4.420 -0.023 0.000 0.219 18 P C 0.732 177.973 177.300 -0.099 0.000 1.154 18 P CA 1.475 64.519 63.100 -0.094 0.000 0.826 18 P CB 0.699 32.236 31.700 -0.271 0.000 0.795 19 F N -2.367 117.560 119.950 -0.037 0.000 2.287 19 F HA -0.238 4.232 4.527 -0.095 0.000 0.301 19 F C 1.582 177.407 175.800 0.042 0.000 1.069 19 F CA 3.010 60.982 58.000 -0.046 0.000 1.372 19 F CB -0.888 38.062 39.000 -0.084 0.000 1.056 19 F HN 0.011 8.236 8.300 -0.125 0.000 0.523 20 R N -1.818 118.818 120.500 0.226 0.000 2.120 20 R HA -0.397 4.048 4.340 0.176 0.000 0.234 20 R C 1.681 178.068 176.300 0.145 0.000 1.123 20 R CA 1.708 57.910 56.100 0.170 0.000 0.975 20 R CB -0.970 29.411 30.300 0.135 0.000 0.866 20 R HN -0.677 7.569 8.270 0.224 0.158 0.446 21 A N 0.643 123.541 122.820 0.131 0.000 1.848 21 A HA -0.330 4.044 4.320 0.090 0.000 0.217 21 A C 1.869 179.567 177.584 0.191 0.000 1.220 21 A CA 3.198 55.314 52.037 0.131 0.000 0.645 21 A CB -1.308 17.761 19.000 0.115 0.000 0.842 21 A HN 0.512 8.585 8.150 0.103 0.139 0.451 22 Y N -3.107 117.214 120.300 0.036 0.000 2.271 22 Y HA -0.328 4.237 4.550 0.026 0.000 0.284 22 Y C 2.091 178.015 175.900 0.040 0.000 1.189 22 Y CA 3.290 61.414 58.100 0.040 0.000 1.229 22 Y CB -0.522 37.975 38.460 0.063 0.000 0.973 22 Y HN 0.231 8.772 8.280 0.435 0.000 0.537 23 L N -1.498 119.839 121.223 0.191 0.000 2.071 23 L HA -0.382 4.018 4.340 0.100 0.000 0.201 23 L C 1.809 178.716 176.870 0.061 0.000 1.076 23 L CA 2.314 57.221 54.840 0.112 0.000 0.755 23 L CB 0.039 42.166 42.059 0.113 0.000 0.915 23 L HN -0.192 7.989 8.230 0.216 0.179 0.445 24 E N -1.214 119.024 120.200 0.062 0.000 2.209 24 E HA -0.466 3.900 4.350 0.027 0.000 0.196 24 E C 2.112 178.720 176.600 0.014 0.000 0.993 24 E CA 2.913 59.334 56.400 0.034 0.000 0.819 24 E CB 0.070 29.791 29.700 0.036 0.000 0.745 24 E HN 0.581 8.872 8.360 0.084 0.120 0.477 25 S N -0.036 115.669 115.700 0.009 0.000 2.359 25 S HA -0.366 4.091 4.470 -0.021 0.000 0.222 25 S C 2.039 176.617 174.600 -0.037 0.000 1.038 25 S CA 4.122 62.304 58.200 -0.030 0.000 1.051 25 S CB -0.301 62.847 63.200 -0.087 0.000 0.944 25 S HN 0.607 8.809 8.310 0.033 0.128 0.433 26 E N 0.124 120.302 120.200 -0.036 0.000 2.267 26 E HA -0.269 4.056 4.350 -0.041 0.000 0.197 26 E C 2.225 178.816 176.600 -0.015 0.000 0.998 26 E CA 2.785 59.168 56.400 -0.029 0.000 0.830 26 E CB -0.129 29.559 29.700 -0.020 0.000 0.751 26 E HN -0.453 7.888 8.360 -0.031 0.000 0.491 27 V N -1.316 118.593 119.914 -0.008 0.000 2.535 27 V HA -0.247 3.868 4.120 -0.007 0.000 0.246 27 V C 1.711 177.798 176.094 -0.011 0.000 1.045 27 V CA 2.123 64.419 62.300 -0.007 0.000 1.058 27 V CB -0.276 31.546 31.823 -0.001 0.000 0.689 27 V HN -0.860 7.155 8.190 -0.004 0.173 0.461 28 A N 0.030 122.843 122.820 -0.012 0.000 2.016 28 A HA -0.120 4.192 4.320 -0.013 0.000 0.217 28 A C 2.148 179.723 177.584 -0.015 0.000 1.162 28 A CA 2.842 54.871 52.037 -0.013 0.000 0.662 28 A CB -0.542 18.452 19.000 -0.011 0.000 0.812 28 A HN 0.492 8.435 8.150 -0.011 0.201 0.450 29 I N -2.519 118.039 120.570 -0.019 0.000 2.439 29 I HA -0.276 3.883 4.170 -0.018 0.000 0.251 29 I C 1.735 177.845 176.117 -0.012 0.000 1.139 29 I CA 1.957 63.245 61.300 -0.020 0.000 1.438 29 I CB -0.355 37.627 38.000 -0.030 0.000 1.085 29 I HN 0.486 8.464 8.210 -0.022 0.220 0.427 30 S N 0.197 115.891 115.700 -0.011 0.000 2.406 30 S HA -0.267 4.201 4.470 -0.003 0.000 0.228 30 S C 1.168 175.764 174.600 -0.006 0.000 1.020 30 S CA 3.014 61.210 58.200 -0.006 0.000 0.965 30 S CB -0.256 62.940 63.200 -0.006 0.000 0.798 30 S HN -0.550 7.633 8.310 -0.013 0.119 0.488 31 E N 0.964 121.157 120.200 -0.011 0.000 2.219 31 E HA -0.319 4.019 4.350 -0.020 0.000 0.198 31 E C 1.074 177.672 176.600 -0.004 0.000 0.998 31 E CA 2.580 58.972 56.400 -0.014 0.000 0.818 31 E CB -0.181 29.509 29.700 -0.016 0.000 0.741 31 E HN -0.553 7.685 8.360 -0.012 0.115 0.477 32 E N -1.737 118.465 120.200 0.003 0.000 2.107 32 E HA -0.216 4.144 4.350 0.017 0.000 0.191 32 E C 2.499 179.116 176.600 0.029 0.000 0.982 32 E CA 1.956 58.364 56.400 0.014 0.000 0.809 32 E CB 0.099 29.805 29.700 0.009 0.000 0.756 32 E HN -0.748 7.467 8.360 -0.001 0.144 0.459 33 L N 0.137 121.374 121.223 0.023 0.000 2.043 33 L HA -0.339 4.026 4.340 0.042 0.000 0.212 33 L C 2.259 179.165 176.870 0.061 0.000 1.075 33 L CA 3.184 58.046 54.840 0.037 0.000 0.752 33 L CB -0.554 41.520 42.059 0.024 0.000 0.891 33 L HN -0.102 8.029 8.230 0.012 0.107 0.432 34 V N -4.370 115.560 119.914 0.026 0.000 2.720 34 V HA -0.480 3.623 4.120 -0.029 0.000 0.256 34 V C 1.249 177.395 176.094 0.087 0.000 1.082 34 V CA 3.723 66.015 62.300 -0.013 0.000 1.101 34 V CB -0.389 31.384 31.823 -0.083 0.000 0.693 34 V HN -0.578 7.617 8.190 0.006 -0.002 0.479 35 Q N -2.742 117.124 119.800 0.111 0.000 2.302 35 Q HA -0.150 4.319 4.340 0.214 0.000 0.202 35 Q C 2.302 178.410 176.000 0.180 0.000 0.936 35 Q CA 1.844 57.741 55.803 0.158 0.000 0.886 35 Q CB 0.094 28.880 28.738 0.080 0.000 0.986 35 Q HN 0.105 8.212 8.270 0.068 0.205 0.487 36 K N 0.872 121.357 120.400 0.141 0.000 2.288 36 K HA -0.249 4.108 4.320 0.062 0.000 0.201 36 K C 1.829 178.496 176.600 0.112 0.000 1.048 36 K CA 2.434 58.778 56.287 0.095 0.000 0.956 36 K CB -0.011 32.527 32.500 0.063 0.000 0.746 36 K HN -0.360 7.825 8.250 0.118 0.135 0.461 37 Y N -1.051 119.255 120.300 0.010 0.000 2.256 37 Y HA -0.386 4.173 4.550 0.015 0.000 0.288 37 Y C 1.503 177.416 175.900 0.022 0.000 1.155 37 Y CA 2.178 60.288 58.100 0.016 0.000 1.203 37 Y CB -1.115 37.354 38.460 0.016 0.000 0.980 37 Y HN -0.214 8.163 8.280 0.370 0.124 0.530 38 S N -0.990 114.399 115.700 -0.518 0.000 2.368 38 S HA -0.344 3.388 4.470 -1.231 0.000 0.224 38 S C 1.246 175.667 174.600 -0.298 0.000 1.029 38 S CA 2.959 60.778 58.200 -0.635 0.000 0.988 38 S CB -0.434 62.656 63.200 -0.183 0.000 0.838 38 S HN -0.548 7.729 8.310 0.135 0.113 0.462 39 N N -1.414 117.202 118.700 -0.139 0.000 2.376 39 N HA -0.004 4.685 4.740 -0.086 0.000 0.177 39 N C 2.350 177.817 175.510 -0.072 0.000 1.024 39 N CA 2.447 55.449 53.050 -0.081 0.000 0.893 39 N CB 0.429 38.896 38.487 -0.033 0.000 0.980 39 N HN -0.730 7.514 8.380 -0.078 0.089 0.439 40 S N 1.776 117.433 115.700 -0.071 0.000 2.425 40 S HA -0.074 4.384 4.470 -0.020 0.000 0.225 40 S C 1.084 175.657 174.600 -0.045 0.000 1.024 40 S CA 2.377 60.557 58.200 -0.033 0.000 0.951 40 S CB -0.247 62.959 63.200 0.010 0.000 0.796 40 S HN 0.568 8.597 8.310 -0.079 0.233 0.498 41 A N 2.344 125.087 122.820 -0.127 0.000 2.084 41 A HA -0.231 4.086 4.320 -0.005 0.000 0.221 41 A C 1.629 179.180 177.584 -0.054 0.000 1.161 41 A CA 2.629 54.604 52.037 -0.104 0.000 0.653 41 A CB -0.995 17.843 19.000 -0.271 0.000 0.802 41 A HN 0.679 8.482 8.150 -0.234 0.206 0.457 42 L N -3.090 118.096 121.223 -0.062 0.000 2.151 42 L HA -0.288 4.021 4.340 -0.051 0.000 0.215 42 L C 1.032 177.891 176.870 -0.018 0.000 1.084 42 L CA 1.904 56.719 54.840 -0.042 0.000 0.764 42 L CB -0.285 41.753 42.059 -0.035 0.000 0.891 42 L HN -0.763 7.268 8.230 -0.079 0.152 0.435 43 G N -6.050 102.754 108.800 0.007 0.000 4.412 43 G HA2 0.146 4.119 3.960 0.020 0.000 0.262 43 G HA3 0.146 4.122 3.960 0.026 0.000 0.262 43 G C -1.401 173.565 174.900 0.110 0.000 1.142 43 G CA -0.045 45.077 45.100 0.035 0.000 0.783 43 G HN -0.298 7.876 8.290 0.009 0.121 0.533 44 H N -0.305 118.754 119.070 -0.020 0.000 2.580 44 H HA -0.581 4.099 4.556 -0.002 -0.126 0.316 44 H C -0.375 174.955 175.328 0.003 0.000 1.073 44 H CA 0.823 56.868 56.048 -0.005 0.000 1.135 44 H CB -1.090 28.672 29.762 -0.000 0.000 1.437 44 H HN -0.135 8.215 8.280 0.116 0.000 0.404 45 V N -3.267 116.694 119.914 0.079 0.000 2.878 45 V HA -0.270 3.859 4.120 0.015 0.000 0.250 45 V C 0.848 176.958 176.094 0.027 0.000 1.075 45 V CA 2.751 65.068 62.300 0.029 0.000 1.096 45 V CB 0.303 32.139 31.823 0.021 0.000 0.724 45 V HN -0.216 7.923 8.190 0.074 0.095 0.467 46 N N 0.306 119.041 118.700 0.058 0.000 2.104 46 N HA -0.351 4.468 4.740 0.131 0.000 0.190 46 N C 1.286 176.841 175.510 0.074 0.000 1.024 46 N CA 3.199 56.326 53.050 0.128 0.000 0.853 46 N CB -1.624 37.029 38.487 0.276 0.000 1.008 46 N HN 0.585 8.985 8.380 0.065 0.020 0.424 47 C N -2.060 117.224 119.300 -0.026 0.000 2.448 47 C HA 0.081 4.515 4.460 -0.054 -0.007 0.280 47 C C 1.403 176.341 174.990 -0.087 0.000 1.398 47 C CA 2.257 61.207 59.018 -0.114 0.000 1.774 47 C CB -0.906 26.626 27.740 -0.347 0.000 1.888 47 C HN 0.306 8.499 8.230 -0.061 0.000 0.519 48 T N 4.083 118.602 114.554 -0.059 0.000 2.937 48 T HA -0.073 4.248 4.350 -0.049 0.000 0.260 48 T C 1.238 175.931 174.700 -0.011 0.000 1.051 48 T CA 3.162 65.240 62.100 -0.037 0.000 1.141 48 T CB 0.196 69.049 68.868 -0.025 0.000 0.879 48 T HN -0.223 7.791 8.240 -0.045 0.199 0.459 49 I N -1.056 119.519 120.570 0.009 0.000 2.339 49 I HA -0.006 4.172 4.170 0.013 0.000 0.245 49 I C 1.100 177.230 176.117 0.023 0.000 1.096 49 I CA 2.433 63.745 61.300 0.021 0.000 1.408 49 I CB -0.179 37.843 38.000 0.037 0.000 1.092 49 I HN 0.171 8.201 8.210 0.018 0.190 0.423 50 K N 0.177 120.597 120.400 0.032 0.000 2.074 50 K HA -0.462 3.875 4.320 0.028 0.000 0.209 50 K C 2.198 178.808 176.600 0.016 0.000 1.048 50 K CA 4.203 60.506 56.287 0.026 0.000 0.926 50 K CB -0.515 32.002 32.500 0.029 0.000 0.713 50 K HN 0.764 8.909 8.250 0.044 0.131 0.444 51 E N -1.314 118.885 120.200 -0.002 0.000 2.333 51 E HA -0.225 4.169 4.350 -0.004 -0.046 0.198 51 E C 2.384 178.986 176.600 0.003 0.000 1.007 51 E CA 2.480 58.873 56.400 -0.011 0.000 0.845 51 E CB -0.107 29.568 29.700 -0.041 0.000 0.766 51 E HN -0.581 7.772 8.360 -0.013 0.000 0.507 52 L N -0.822 120.404 121.223 0.006 0.000 2.253 52 L HA -0.069 4.275 4.340 0.007 0.000 0.205 52 L C 1.382 178.261 176.870 0.015 0.000 1.078 52 L CA 2.105 56.950 54.840 0.009 0.000 0.805 52 L CB 0.756 42.818 42.059 0.006 0.000 0.963 52 L HN -0.168 7.855 8.230 0.007 0.212 0.459 53 R N -1.223 119.287 120.500 0.018 0.000 2.046 53 R HA -0.186 4.162 4.340 0.013 0.000 0.223 53 R C 1.767 178.081 176.300 0.024 0.000 1.179 53 R CA 2.173 58.284 56.100 0.017 0.000 0.952 53 R CB 0.273 30.582 30.300 0.015 0.000 0.843 53 R HN 0.437 8.526 8.270 0.018 0.192 0.439 54 R N -1.660 118.858 120.500 0.030 0.000 2.057 54 R HA -0.109 4.251 4.340 0.032 0.000 0.229 54 R C 0.938 177.292 176.300 0.091 0.000 1.136 54 R CA 0.981 57.110 56.100 0.049 0.000 0.952 54 R CB 0.880 31.211 30.300 0.052 0.000 0.848 54 R HN -0.145 8.061 8.270 0.027 0.080 0.430 55 L N -4.956 116.320 121.223 0.088 0.000 4.696 55 L HA -0.335 4.164 4.340 0.042 -0.133 0.398 55 L C -1.361 175.611 176.870 0.170 0.000 0.971 55 L CA 1.045 55.944 54.840 0.099 0.000 1.427 55 L CB -2.049 40.073 42.059 0.105 0.000 1.965 55 L HN 0.350 8.483 8.230 0.058 0.132 0.593 56 F N -3.181 116.756 119.950 -0.022 0.000 2.440 56 F HA -0.006 4.509 4.527 -0.019 0.000 0.341 56 F C 0.447 176.232 175.800 -0.026 0.000 0.812 56 F CA 1.345 59.332 58.000 -0.021 0.000 1.031 56 F CB 0.472 39.460 39.000 -0.020 0.000 0.993 56 F HN -0.483 7.884 8.300 0.178 0.040 0.667 57 L N -0.522 120.805 121.223 0.173 0.000 2.034 57 L HA -0.278 4.226 4.340 0.090 -0.110 0.217 57 L C -0.025 176.861 176.870 0.027 0.000 1.077 57 L CA 2.231 57.114 54.840 0.073 0.000 0.769 57 L CB 0.286 42.353 42.059 0.012 0.000 0.890 57 L HN -0.005 8.330 8.230 0.175 0.000 0.435 58 V N -5.645 114.270 119.914 0.001 0.000 5.882 58 V HA -0.471 3.620 4.120 -0.048 0.000 0.179 58 V C -0.277 175.812 176.094 -0.008 0.000 0.704 58 V CA 1.515 63.792 62.300 -0.038 0.000 0.539 58 V CB -1.512 30.260 31.823 -0.084 0.000 0.377 58 V HN -0.252 7.950 8.190 0.010 -0.006 0.413 59 D N 0.834 121.257 120.400 0.038 0.000 3.671 59 D HA -0.430 4.376 4.640 0.277 0.000 0.204 59 D C -0.693 175.661 176.300 0.091 0.000 1.267 59 D CA 2.881 56.974 54.000 0.154 0.000 2.305 59 D CB 0.000 40.892 40.800 0.153 0.000 1.237 59 D HN 0.376 8.770 8.370 0.041 0.000 0.443 60 D N 0.000 120.424 120.400 0.039 0.000 6.856 60 D HA 0.000 4.586 4.640 -0.090 0.000 0.175 60 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 60 D CB 0.000 40.822 40.800 0.037 0.000 0.688 60 D HN 0.000 8.312 8.370 0.043 0.084 0.683