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 2frw_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPAFVKFAYV AEREDELSLV KGSRVTVMEK CSDGWWRGSY NGQIGWFPSN DATA SEQUENCE YVLEEVD 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 I HA 0.000 4.188 4.170 0.031 0.000 0.288 1 I C 0.000 176.138 176.117 0.035 0.000 1.063 1 I CA 0.000 61.316 61.300 0.027 0.000 1.566 1 I CB 0.000 38.017 38.000 0.029 0.000 1.214 2 P HA 0.305 4.755 4.420 0.050 0.000 0.312 2 P C -1.501 175.848 177.300 0.082 0.000 1.308 2 P CA -0.972 62.164 63.100 0.060 0.000 0.743 2 P CB 1.184 32.922 31.700 0.062 0.000 1.364 3 A N -3.336 119.538 122.820 0.091 0.000 2.322 3 A HA 0.517 5.045 4.320 0.130 -0.130 0.327 3 A C -1.679 175.998 177.584 0.155 0.000 1.134 3 A CA -1.844 50.264 52.037 0.119 0.000 0.831 3 A CB 3.414 22.472 19.000 0.096 0.000 1.288 3 A HN 0.586 8.666 8.150 0.080 0.118 0.472 4 F N 0.908 120.878 119.950 0.033 0.000 2.402 4 F HA 0.291 4.836 4.527 0.029 0.000 0.355 4 F C -1.197 174.626 175.800 0.038 0.000 1.123 4 F CA -1.087 56.932 58.000 0.032 0.000 1.021 4 F CB 3.026 42.043 39.000 0.028 0.000 1.160 4 F HN 0.207 8.609 8.300 0.271 0.061 0.451 5 V N 8.260 128.005 119.914 -0.283 0.000 2.649 5 V HA -0.014 4.240 4.120 0.017 -0.123 0.292 5 V C -0.260 175.778 176.094 -0.094 0.000 1.055 5 V CA -0.344 61.879 62.300 -0.128 0.000 1.023 5 V CB -0.064 31.667 31.823 -0.153 0.000 0.992 5 V HN 0.698 8.574 8.190 -0.523 0.000 0.480 6 K N 5.192 125.655 120.400 0.104 0.000 2.274 6 K HA 0.175 4.580 4.320 0.142 0.000 0.219 6 K C 0.168 176.801 176.600 0.054 0.000 1.058 6 K CA 1.407 57.785 56.287 0.152 0.000 0.920 6 K CB 1.368 34.034 32.500 0.277 0.000 1.124 6 K HN 0.259 8.602 8.250 0.154 0.000 0.464 7 F N -0.761 119.165 119.950 -0.041 0.000 2.378 7 F HA -0.055 4.412 4.527 -0.100 0.000 0.325 7 F C -1.191 174.576 175.800 -0.054 0.000 1.097 7 F CA -0.034 57.895 58.000 -0.119 0.000 1.079 7 F CB 1.817 40.600 39.000 -0.362 0.000 1.240 7 F HN -0.716 7.787 8.300 0.340 0.000 0.519 8 A N 0.995 123.870 122.820 0.092 0.000 2.330 8 A HA -0.010 4.449 4.320 0.095 -0.082 0.327 8 A C -2.184 175.545 177.584 0.242 0.000 1.155 8 A CA -1.208 50.890 52.037 0.102 0.000 0.803 8 A CB 2.143 21.143 19.000 0.000 0.000 1.208 8 A HN -0.142 8.005 8.150 -0.006 0.000 0.477 9 Y N 2.921 123.251 120.300 0.050 0.000 2.421 9 Y HA 0.169 4.757 4.550 0.063 0.000 0.339 9 Y C -2.011 173.911 175.900 0.037 0.000 0.996 9 Y CA -1.174 56.962 58.100 0.060 0.000 1.046 9 Y CB 3.711 42.225 38.460 0.090 0.000 1.226 9 Y HN -0.059 8.296 8.280 0.206 0.049 0.445 10 V N 4.308 124.008 119.914 -0.356 0.000 2.318 10 V HA 0.249 4.251 4.120 -0.196 0.000 0.271 10 V C -1.654 174.132 176.094 -0.515 0.000 1.030 10 V CA -0.791 61.316 62.300 -0.321 0.000 0.844 10 V CB -0.703 31.016 31.823 -0.173 0.000 1.015 10 V HN 0.220 8.213 8.190 -0.328 0.000 0.460 11 A N 7.533 130.144 122.820 -0.347 0.000 2.401 11 A HA 0.022 4.225 4.320 -0.195 0.000 0.313 11 A C -2.637 174.902 177.584 -0.076 0.000 1.013 11 A CA 0.227 52.114 52.037 -0.251 0.000 1.034 11 A CB 1.670 20.440 19.000 -0.384 0.000 1.324 11 A HN 0.099 8.116 8.150 -0.221 0.000 0.366 12 E N 1.061 121.238 120.200 -0.038 0.000 2.185 12 E HA 0.157 4.536 4.350 0.048 0.000 0.261 12 E C -1.361 175.244 176.600 0.008 0.000 0.879 12 E CA -1.076 55.332 56.400 0.013 0.000 0.756 12 E CB 1.457 31.167 29.700 0.017 0.000 1.152 12 E HN 0.117 8.445 8.360 -0.055 0.000 0.416 13 R N 5.250 125.760 120.500 0.017 0.000 2.692 13 R HA 0.200 4.532 4.340 -0.014 0.000 0.269 13 R C -1.982 174.294 176.300 -0.039 0.000 1.030 13 R CA -1.328 54.763 56.100 -0.015 0.000 0.882 13 R CB 3.375 33.658 30.300 -0.027 0.000 1.250 13 R HN -0.163 8.134 8.270 0.045 0.000 0.465 14 E N 3.795 123.953 120.200 -0.069 0.000 2.603 14 E HA -0.243 4.058 4.350 -0.083 0.000 0.242 14 E C -0.931 175.535 176.600 -0.222 0.000 1.083 14 E CA 2.126 58.456 56.400 -0.117 0.000 0.950 14 E CB -0.910 28.718 29.700 -0.120 0.000 0.952 14 E HN 0.482 8.806 8.360 -0.060 0.000 0.498 15 D N 1.159 121.391 120.400 -0.280 0.000 2.895 15 D HA -0.323 3.874 4.640 -0.738 0.000 0.197 15 D C -1.873 174.037 176.300 -0.649 0.000 0.971 15 D CA 0.930 54.555 54.000 -0.624 0.000 0.997 15 D CB -0.268 40.118 40.800 -0.690 0.000 1.049 15 D HN 0.346 8.621 8.370 -0.158 0.000 0.450 16 E N -1.538 118.584 120.200 -0.130 0.000 2.248 16 E HA 0.287 4.803 4.350 0.276 0.000 0.267 16 E C -2.030 174.758 176.600 0.314 0.000 0.877 16 E CA -1.106 55.383 56.400 0.148 0.000 0.759 16 E CB 2.337 32.084 29.700 0.078 0.000 1.182 16 E HN 0.322 8.492 8.360 -0.070 0.148 0.418 17 L N 0.338 121.837 121.223 0.460 0.000 2.354 17 L HA 0.452 4.922 4.340 0.216 0.000 0.264 17 L C -1.433 175.537 176.870 0.167 0.000 1.008 17 L CA -1.608 53.403 54.840 0.284 0.000 0.819 17 L CB 3.466 45.706 42.059 0.301 0.000 1.339 17 L HN -0.087 8.518 8.230 0.625 0.000 0.420 18 S N 0.559 116.281 115.700 0.036 0.000 2.525 18 S HA 0.063 4.656 4.470 0.041 -0.098 0.278 18 S C -0.408 174.183 174.600 -0.015 0.000 1.234 18 S CA -0.728 57.475 58.200 0.004 0.000 1.058 18 S CB 1.113 64.284 63.200 -0.048 0.000 0.983 18 S HN -0.123 8.187 8.310 -0.001 0.000 0.495 19 L N 4.225 125.493 121.223 0.075 0.000 2.360 19 L HA 0.280 4.599 4.340 -0.036 0.000 0.271 19 L C -0.008 176.868 176.870 0.009 0.000 1.057 19 L CA -1.036 53.830 54.840 0.044 0.000 0.803 19 L CB 1.046 43.194 42.059 0.148 0.000 1.207 19 L HN 0.268 8.542 8.230 0.173 0.060 0.445 20 V N 1.606 121.496 119.914 -0.040 0.000 3.036 20 V HA -0.074 4.013 4.120 -0.055 0.000 0.308 20 V C 0.295 176.346 176.094 -0.072 0.000 1.070 20 V CA 0.010 62.271 62.300 -0.065 0.000 1.056 20 V CB 1.325 33.087 31.823 -0.101 0.000 1.084 20 V HN -0.078 8.078 8.190 -0.057 0.000 0.471 21 K N 0.383 120.726 120.400 -0.094 0.000 2.116 21 K HA -0.116 4.113 4.320 -0.152 0.000 0.203 21 K C 0.116 176.628 176.600 -0.147 0.000 1.052 21 K CA 1.175 57.385 56.287 -0.129 0.000 0.952 21 K CB 0.378 32.808 32.500 -0.117 0.000 0.729 21 K HN 0.399 8.598 8.250 -0.086 0.000 0.446 22 G N -3.816 104.888 108.800 -0.160 0.000 4.377 22 G HA2 0.068 4.018 3.960 -0.287 0.000 0.251 22 G HA3 0.068 3.943 3.960 -0.142 0.000 0.251 22 G C -1.752 172.969 174.900 -0.298 0.000 2.912 22 G CA -0.076 44.891 45.100 -0.222 0.000 0.606 22 G HN -0.531 7.673 8.290 -0.144 0.000 0.282 23 S N -0.087 115.394 115.700 -0.365 0.000 2.851 23 S HA 0.458 4.762 4.470 -0.276 0.000 0.317 23 S C -1.390 172.972 174.600 -0.397 0.000 1.144 23 S CA -1.610 56.405 58.200 -0.308 0.000 0.862 23 S CB 1.493 64.598 63.200 -0.159 0.000 1.259 23 S HN -0.412 7.687 8.310 -0.352 0.000 0.564 24 R N -0.974 119.404 120.500 -0.205 0.000 2.670 24 R HA 0.575 4.936 4.340 -0.177 -0.127 0.289 24 R C -1.179 175.104 176.300 -0.028 0.000 0.965 24 R CA -1.484 54.544 56.100 -0.120 0.000 0.899 24 R CB 1.717 32.001 30.300 -0.027 0.000 1.173 24 R HN 0.089 8.280 8.270 -0.133 0.000 0.456 25 V N 0.766 120.687 119.914 0.013 0.000 3.078 25 V HA 0.503 4.690 4.120 0.112 0.000 0.311 25 V C -0.924 175.235 176.094 0.108 0.000 1.138 25 V CA -2.506 59.846 62.300 0.086 0.000 1.007 25 V CB 4.177 36.050 31.823 0.082 0.000 1.045 25 V HN 0.271 8.465 8.190 0.007 0.000 0.432 26 T N 3.266 117.906 114.554 0.144 0.000 2.891 26 T HA 0.088 4.484 4.350 0.076 0.000 0.315 26 T C -1.925 172.845 174.700 0.116 0.000 1.054 26 T CA -0.416 61.743 62.100 0.098 0.000 0.958 26 T CB -0.724 68.179 68.868 0.059 0.000 1.008 26 T HN 0.600 8.959 8.240 0.198 0.000 0.521 27 V N 8.547 128.523 119.914 0.103 0.000 2.304 27 V HA 0.253 4.471 4.120 0.162 0.000 0.269 27 V C -1.996 174.119 176.094 0.036 0.000 1.036 27 V CA -1.239 61.133 62.300 0.120 0.000 0.840 27 V CB 0.424 32.333 31.823 0.143 0.000 1.036 27 V HN -0.050 8.193 8.190 0.088 0.000 0.466 28 M N 2.985 122.559 119.600 -0.044 0.000 2.422 28 M HA 0.356 4.675 4.480 -0.269 0.000 0.200 28 M C -1.760 174.358 176.300 -0.303 0.000 0.964 28 M CA -0.557 54.628 55.300 -0.192 0.000 0.916 28 M CB 0.320 32.842 32.600 -0.130 0.000 2.643 28 M HN -0.387 7.894 8.290 -0.014 0.000 0.429 29 E N 3.080 122.927 120.200 -0.588 0.000 2.429 29 E HA 0.211 4.312 4.350 -0.416 0.000 0.276 29 E C -1.700 174.280 176.600 -1.034 0.000 0.953 29 E CA -1.106 54.913 56.400 -0.636 0.000 0.787 29 E CB 3.484 32.895 29.700 -0.482 0.000 1.307 29 E HN 0.086 7.949 8.360 -0.828 0.000 0.458 30 K N 2.538 122.557 120.400 -0.635 0.000 2.621 30 K HA 0.318 4.274 4.320 -0.608 0.000 0.233 30 K C -1.553 174.915 176.600 -0.220 0.000 0.972 30 K CA -0.599 55.418 56.287 -0.449 0.000 0.988 30 K CB 0.146 32.491 32.500 -0.259 0.000 1.187 30 K HN 0.292 8.279 8.250 -0.438 0.000 0.471 31 C N 2.155 121.411 119.300 -0.073 0.000 2.399 31 C HA 0.135 4.489 4.460 -0.176 0.000 0.348 31 C C 1.189 176.159 174.990 -0.033 0.000 1.183 31 C CA -1.431 57.508 59.018 -0.132 0.000 2.023 31 C CB 2.369 29.851 27.740 -0.431 0.000 2.361 31 C HN 0.453 8.765 8.230 0.138 0.000 0.521 32 S N 2.365 118.016 115.700 -0.080 0.000 2.562 32 S HA -0.028 4.437 4.470 -0.008 0.000 0.221 32 S C -0.882 173.691 174.600 -0.046 0.000 0.975 32 S CA 0.756 58.936 58.200 -0.033 0.000 0.918 32 S CB 0.095 63.289 63.200 -0.010 0.000 0.772 32 S HN 0.467 8.711 8.310 -0.112 0.000 0.531 33 D N -1.044 119.283 120.400 -0.121 0.000 2.442 33 D HA 0.178 4.817 4.640 -0.003 0.000 0.254 33 D C -0.181 176.020 176.300 -0.166 0.000 1.069 33 D CA -0.505 53.453 54.000 -0.070 0.000 1.017 33 D CB 1.975 42.834 40.800 0.098 0.000 1.172 33 D HN -0.941 7.227 8.370 -0.227 0.066 0.561 34 G N -2.048 106.731 108.800 -0.035 0.000 2.443 34 G HA2 -0.069 3.740 3.960 -0.252 0.000 0.219 34 G HA3 -0.069 3.897 3.960 0.010 0.000 0.219 34 G C -0.566 174.284 174.900 -0.084 0.000 1.131 34 G CA 0.612 45.653 45.100 -0.098 0.000 0.775 34 G HN 0.322 8.658 8.290 0.077 0.000 0.547 35 W N -2.216 119.101 121.300 0.029 0.000 2.311 35 W HA 0.022 4.910 4.660 0.381 0.000 0.310 35 W C -1.967 174.611 176.519 0.099 0.000 1.274 35 W CA -2.709 54.774 57.345 0.230 0.000 1.215 35 W CB 0.139 29.785 29.460 0.311 0.000 1.227 35 W HN -0.911 7.468 8.180 0.370 0.023 0.523 36 W N 2.439 123.357 121.300 -0.636 0.000 2.570 36 W HA 0.260 4.430 4.660 -0.817 0.000 0.337 36 W C -0.606 175.642 176.519 -0.453 0.000 1.067 36 W CA -2.477 54.250 57.345 -1.030 0.000 1.229 36 W CB 3.355 31.830 29.460 -1.642 0.000 1.355 36 W HN 0.059 7.814 8.180 -0.708 0.000 0.555 37 R N 1.249 121.736 120.500 -0.021 0.000 2.500 37 R HA 0.087 4.774 4.340 0.578 0.000 0.277 37 R C -0.710 175.701 176.300 0.184 0.000 1.026 37 R CA -0.573 55.673 56.100 0.243 0.000 1.058 37 R CB 2.347 32.739 30.300 0.152 0.000 1.078 37 R HN 0.254 8.383 8.270 -0.234 0.000 0.509 38 G N 1.521 110.500 108.800 0.299 0.000 2.690 38 G HA2 0.610 4.659 3.960 0.148 0.000 0.293 38 G HA3 0.610 4.813 3.960 0.404 0.000 0.293 38 G C -2.653 172.299 174.900 0.087 0.000 1.399 38 G CA -0.380 44.875 45.100 0.258 0.000 0.890 38 G HN -0.124 8.394 8.290 0.381 0.000 0.485 39 S N 0.467 116.177 115.700 0.015 0.000 2.566 39 S HA 0.373 4.453 4.470 -0.651 0.000 0.298 39 S C -1.352 173.233 174.600 -0.024 0.000 1.083 39 S CA -0.899 57.151 58.200 -0.250 0.000 0.978 39 S CB 3.355 66.478 63.200 -0.128 0.000 1.073 39 S HN 0.800 9.075 8.310 0.103 0.097 0.491 40 Y N -1.207 119.125 120.300 0.053 0.000 2.457 40 Y HA 0.202 4.770 4.550 0.031 0.000 0.343 40 Y C -1.216 174.701 175.900 0.028 0.000 0.994 40 Y CA -2.796 55.327 58.100 0.038 0.000 1.031 40 Y CB 2.222 40.708 38.460 0.044 0.000 1.246 40 Y HN 0.828 8.745 8.280 -0.605 0.000 0.449 41 N N 4.153 122.942 118.700 0.148 0.000 2.383 41 N HA -0.376 4.396 4.740 0.054 0.000 0.295 41 N C 0.492 176.055 175.510 0.088 0.000 1.281 41 N CA 1.389 54.489 53.050 0.082 0.000 1.048 41 N CB -1.768 36.755 38.487 0.059 0.000 1.455 41 N HN 0.804 9.278 8.380 0.157 0.000 0.488 42 G N 2.088 110.934 108.800 0.078 0.000 2.551 42 G HA2 -0.214 3.777 3.960 0.051 0.000 0.186 42 G HA3 -0.214 3.797 3.960 0.084 0.000 0.186 42 G C -1.698 173.259 174.900 0.095 0.000 1.002 42 G CA -0.024 45.121 45.100 0.076 0.000 0.723 42 G HN 0.433 8.745 8.290 0.054 0.011 0.481 43 Q N -2.079 117.794 119.800 0.123 0.000 2.647 43 Q HA 0.282 4.647 4.340 0.041 0.000 0.283 43 Q C -2.614 173.236 176.000 -0.250 0.000 0.943 43 Q CA -1.009 54.859 55.803 0.108 0.000 0.813 43 Q CB 3.068 31.989 28.738 0.304 0.000 1.477 43 Q HN 0.162 8.377 8.270 0.129 0.132 0.393 44 I N -1.383 118.960 120.570 -0.378 0.000 2.934 44 I HA 0.093 3.274 4.170 -1.648 0.000 0.306 44 I C -0.801 175.096 176.117 -0.367 0.000 1.110 44 I CA -1.383 59.459 61.300 -0.765 0.000 1.019 44 I CB 3.768 41.570 38.000 -0.331 0.000 1.227 44 I HN 0.154 8.294 8.210 -0.116 0.000 0.434 45 G N 3.069 111.736 108.800 -0.222 0.000 2.401 45 G HA2 0.044 4.125 3.960 0.200 0.000 0.068 45 G HA3 0.044 4.266 3.960 0.436 0.000 0.068 45 G C -1.943 173.270 174.900 0.522 0.000 0.911 45 G CA 1.180 46.446 45.100 0.276 0.000 1.242 45 G HN 0.406 8.440 8.290 -0.426 0.000 0.504 46 W N 3.235 124.824 121.300 0.482 0.000 2.449 46 W HA 0.349 5.330 4.660 0.535 0.000 0.331 46 W C -1.235 175.664 176.519 0.633 0.000 1.119 46 W CA -1.684 55.979 57.345 0.531 0.000 1.240 46 W CB 2.475 32.202 29.460 0.445 0.000 1.251 46 W HN -0.084 8.600 8.180 0.839 0.000 0.576 47 F N 3.347 123.305 119.950 0.013 0.000 2.578 47 F HA 0.187 4.794 4.527 0.134 0.000 0.381 47 F C -1.032 174.602 175.800 -0.276 0.000 1.069 47 F CA -4.242 53.716 58.000 -0.071 0.000 1.231 47 F CB -0.615 38.361 39.000 -0.040 0.000 1.086 47 F HN -0.203 8.487 8.300 0.650 0.000 0.564 48 P HA 0.118 4.288 4.420 -0.418 0.000 0.257 48 P C 0.186 177.231 177.300 -0.426 0.000 1.325 48 P CA -0.357 62.530 63.100 -0.355 0.000 0.850 48 P CB 0.085 31.682 31.700 -0.170 0.000 1.324 49 S N 0.720 116.073 115.700 -0.578 0.000 2.461 49 S HA -0.310 4.061 4.470 -0.166 0.000 0.246 49 S C 2.119 176.438 174.600 -0.469 0.000 1.007 49 S CA 2.905 60.869 58.200 -0.393 0.000 0.976 49 S CB -0.660 62.395 63.200 -0.243 0.000 0.763 49 S HN 0.301 8.101 8.310 -0.689 0.097 0.508 50 N N 1.582 119.880 118.700 -0.670 0.000 2.182 50 N HA -0.304 3.959 4.740 -0.795 0.000 0.192 50 N C 0.462 175.328 175.510 -1.073 0.000 1.007 50 N CA 2.796 55.367 53.050 -0.798 0.000 0.873 50 N CB 0.381 38.497 38.487 -0.617 0.000 0.998 50 N HN 0.287 8.100 8.380 -0.817 0.077 0.436 51 Y N -5.123 115.097 120.300 -0.133 0.000 2.720 51 Y HA 0.096 4.624 4.550 -0.038 0.000 0.279 51 Y C -2.508 173.397 175.900 0.008 0.000 1.013 51 Y CA -1.042 57.034 58.100 -0.039 0.000 1.170 51 Y CB 0.015 38.479 38.460 0.007 0.000 1.150 51 Y HN -0.597 7.551 8.280 -0.170 0.030 0.596 52 V N -4.463 115.498 119.914 0.078 0.000 3.130 52 V HA 1.027 5.411 4.120 0.157 -0.170 0.310 52 V C -2.445 173.719 176.094 0.117 0.000 1.158 52 V CA -4.034 58.328 62.300 0.103 0.000 1.029 52 V CB 4.445 36.295 31.823 0.044 0.000 1.057 52 V HN -0.517 7.669 8.190 -0.007 0.000 0.436 53 L N 1.353 122.678 121.223 0.170 0.000 2.265 53 L HA 0.333 4.739 4.340 0.109 0.000 0.289 53 L C -1.546 175.397 176.870 0.121 0.000 1.033 53 L CA -0.987 53.940 54.840 0.145 0.000 0.814 53 L CB 1.694 43.855 42.059 0.170 0.000 1.203 53 L HN 0.667 8.957 8.230 0.222 0.074 0.423 54 E N 7.133 127.388 120.200 0.092 0.000 2.179 54 E HA 0.212 4.611 4.350 0.082 0.000 0.275 54 E C -1.460 175.176 176.600 0.059 0.000 0.945 54 E CA -0.981 55.466 56.400 0.079 0.000 0.792 54 E CB 2.218 31.970 29.700 0.087 0.000 1.125 54 E HN 0.319 8.730 8.360 0.085 0.000 0.397 55 E N 3.947 124.176 120.200 0.047 0.000 2.216 55 E HA 0.263 4.631 4.350 0.030 0.000 0.260 55 E C -0.496 176.114 176.600 0.016 0.000 0.880 55 E CA -1.234 55.184 56.400 0.031 0.000 0.765 55 E CB 2.171 31.890 29.700 0.033 0.000 1.174 55 E HN 0.375 8.764 8.360 0.049 0.000 0.417 56 V N 5.704 125.622 119.914 0.007 0.000 2.149 56 V HA -0.026 4.083 4.120 -0.018 0.000 0.245 56 V C -0.309 175.780 176.094 -0.007 0.000 1.349 56 V CA -0.228 62.067 62.300 -0.009 0.000 1.289 56 V CB -1.019 30.795 31.823 -0.015 0.000 1.401 56 V HN 0.422 8.619 8.190 0.012 0.000 0.501 57 D N 0.000 120.397 120.400 -0.005 0.000 6.856 57 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 57 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 57 D CB 0.000 40.800 40.800 0.001 0.000 0.688 57 D HN 0.000 8.334 8.370 -0.003 0.035 0.683