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 1dtk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAKYcKLPLR IGPcKRKIPS FYYKWKAKQc LPFDYSGcGG NANRFKTIEE DATA SEQUENCE cRRTcVG 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 A HA 0.000 4.213 4.320 -0.179 0.000 0.244 1 A C 0.000 177.484 177.584 -0.167 0.000 1.274 1 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 A N 0.773 123.415 122.820 -0.298 0.000 2.549 2 A HA 0.369 4.535 4.320 -0.256 0.000 0.297 2 A C 0.062 177.357 177.584 -0.481 0.000 1.061 2 A CA -0.312 51.466 52.037 -0.432 0.000 0.690 2 A CB 1.847 20.369 19.000 -0.795 0.000 1.287 2 A HN 0.307 8.270 8.150 -0.311 0.000 0.402 3 K N 1.922 122.138 120.400 -0.305 0.000 2.034 3 K HA -0.285 3.868 4.320 -0.278 0.000 0.214 3 K C 1.525 177.994 176.600 -0.218 0.000 1.051 3 K CA 2.733 58.885 56.287 -0.224 0.000 0.931 3 K CB -0.595 31.859 32.500 -0.076 0.000 0.715 3 K HN 0.623 8.751 8.250 -0.203 0.000 0.446 4 Y N -5.312 114.932 120.300 -0.093 0.000 2.483 4 Y HA -0.115 4.387 4.550 -0.079 0.000 0.291 4 Y C 1.823 177.705 175.900 -0.031 0.000 1.143 4 Y CA 0.419 58.481 58.100 -0.062 0.000 1.289 4 Y CB -1.728 36.716 38.460 -0.027 0.000 0.983 4 Y HN -0.291 7.983 8.280 -0.010 0.000 0.556 5 c N 1.577 120.028 118.600 -0.248 0.000 2.410 5 c HA -0.437 4.227 4.570 0.157 0.000 0.281 5 c C 1.245 175.381 174.090 0.078 0.000 1.318 5 c CA 2.815 59.111 56.329 -0.055 0.000 1.776 5 c CB -1.887 40.496 42.510 -0.212 0.000 1.942 5 c HN 0.161 7.860 8.230 -0.579 0.184 0.508 6 K N -2.324 117.910 120.400 -0.278 0.000 2.362 6 K HA -0.260 3.830 4.320 -0.383 0.000 0.200 6 K C 0.284 176.869 176.600 -0.024 0.000 1.046 6 K CA 1.181 57.233 56.287 -0.391 0.000 0.952 6 K CB -0.114 31.936 32.500 -0.750 0.000 0.753 6 K HN -0.743 7.237 8.250 -0.385 0.040 0.466 7 L N 0.549 121.813 121.223 0.070 0.000 2.490 7 L HA -0.075 4.300 4.340 0.058 0.000 0.274 7 L C -1.443 175.539 176.870 0.187 0.000 1.201 7 L CA -0.707 54.198 54.840 0.109 0.000 0.869 7 L CB -0.743 41.387 42.059 0.118 0.000 1.123 7 L HN -0.372 7.737 8.230 0.087 0.174 0.484 8 P HA 0.022 4.596 4.420 0.256 0.000 0.297 8 P C -0.749 176.588 177.300 0.061 0.000 1.303 8 P CA -1.532 61.664 63.100 0.161 0.000 0.753 8 P CB 0.834 32.589 31.700 0.091 0.000 1.281 9 L N -0.268 120.910 121.223 -0.075 0.000 2.505 9 L HA -0.110 3.418 4.340 -1.352 0.000 0.275 9 L C -1.041 175.640 176.870 -0.316 0.000 1.264 9 L CA -0.183 54.314 54.840 -0.571 0.000 1.148 9 L CB -1.691 40.086 42.059 -0.471 0.000 1.377 9 L HN 0.125 8.383 8.230 0.046 0.000 0.442 10 R N 7.264 127.613 120.500 -0.251 0.000 2.825 10 R HA 0.226 4.561 4.340 -0.009 0.000 0.261 10 R C 0.242 176.613 176.300 0.118 0.000 1.341 10 R CA -1.517 54.563 56.100 -0.033 0.000 1.353 10 R CB -1.148 29.154 30.300 0.002 0.000 1.191 10 R HN 0.254 8.291 8.270 -0.319 0.041 0.590 11 I N 3.477 124.140 120.570 0.155 0.000 2.361 11 I HA -0.280 4.228 4.170 0.563 0.000 0.251 11 I C -0.101 176.200 176.117 0.306 0.000 1.133 11 I CA 1.764 63.253 61.300 0.316 0.000 1.413 11 I CB 0.240 38.350 38.000 0.183 0.000 1.073 11 I HN -0.532 7.706 8.210 0.047 0.000 0.424 12 G N -3.990 104.924 108.800 0.190 0.000 2.764 12 G HA2 -0.249 3.780 3.960 0.115 0.000 0.686 12 G HA3 -0.249 4.045 3.960 0.216 -0.204 0.686 12 G C -1.730 173.189 174.900 0.033 0.000 1.258 12 G CA -0.937 44.246 45.100 0.138 0.000 0.846 12 G HN -0.329 8.027 8.290 0.134 0.014 0.596 13 P HA 0.198 4.617 4.420 -0.002 0.000 0.243 13 P C -1.387 175.893 177.300 -0.034 0.000 1.668 13 P CA -0.637 62.459 63.100 -0.007 0.000 0.898 13 P CB -0.783 30.918 31.700 0.001 0.000 1.637 14 c N -0.145 118.413 118.600 -0.069 0.000 2.401 14 c HA 0.170 4.699 4.570 -0.067 0.000 0.356 14 c C 0.008 174.042 174.090 -0.093 0.000 1.192 14 c CA -1.021 55.253 56.329 -0.092 0.000 2.028 14 c CB 2.870 45.297 42.510 -0.138 0.000 2.344 14 c HN -0.331 7.753 8.230 -0.083 0.096 0.525 15 K N 2.099 122.450 120.400 -0.082 0.000 2.814 15 K HA 0.097 4.383 4.320 -0.056 0.000 0.213 15 K C -0.900 175.655 176.600 -0.075 0.000 1.113 15 K CA -0.482 55.767 56.287 -0.064 0.000 1.145 15 K CB -1.628 30.844 32.500 -0.046 0.000 0.948 15 K HN 0.355 8.556 8.250 -0.081 0.000 0.464 16 R N -0.473 119.963 120.500 -0.106 0.000 2.923 16 R HA 0.176 4.461 4.340 -0.091 0.000 0.252 16 R C -0.910 175.319 176.300 -0.119 0.000 1.130 16 R CA -1.280 54.749 56.100 -0.118 0.000 1.043 16 R CB 2.524 32.727 30.300 -0.162 0.000 1.205 16 R HN -0.578 7.514 8.270 -0.126 0.102 0.495 17 K N -0.415 119.918 120.400 -0.111 0.000 2.695 17 K HA 0.327 4.702 4.320 -0.117 -0.126 0.255 17 K C -1.921 174.616 176.600 -0.105 0.000 1.016 17 K CA -0.376 55.849 56.287 -0.104 0.000 0.928 17 K CB 1.586 34.043 32.500 -0.072 0.000 1.235 17 K HN 0.160 8.348 8.250 -0.104 0.000 0.467 18 I N 3.683 124.178 120.570 -0.125 0.000 2.448 18 I HA 0.390 4.513 4.170 -0.077 0.000 0.281 18 I C -1.978 174.047 176.117 -0.155 0.000 1.027 18 I CA -3.212 58.029 61.300 -0.098 0.000 1.111 18 I CB 2.810 40.779 38.000 -0.051 0.000 1.236 18 I HN 0.857 8.946 8.210 -0.150 0.031 0.452 19 P HA 0.357 4.789 4.420 -0.287 -0.185 0.265 19 P C -0.654 176.518 177.300 -0.213 0.000 1.222 19 P CA -0.167 62.807 63.100 -0.211 0.000 0.767 19 P CB -0.398 31.218 31.700 -0.140 0.000 0.801 20 S N 4.266 119.740 115.700 -0.376 0.000 2.806 20 S HA 0.609 5.188 4.470 0.089 -0.056 0.306 20 S C -1.730 172.844 174.600 -0.044 0.000 1.167 20 S CA -0.598 57.512 58.200 -0.151 0.000 0.847 20 S CB 4.769 67.853 63.200 -0.193 0.000 1.216 20 S HN 0.900 8.754 8.310 -0.579 0.108 0.532 21 F N -2.132 118.103 119.950 0.476 0.000 2.540 21 F HA 0.805 5.957 4.527 0.729 -0.187 0.317 21 F C -1.234 175.064 175.800 0.829 0.000 1.104 21 F CA -1.176 57.206 58.000 0.636 0.000 0.913 21 F CB 4.079 43.305 39.000 0.376 0.000 1.170 21 F HN 0.778 9.410 8.300 0.719 0.099 0.450 22 Y N -0.864 119.793 120.300 0.595 0.000 2.634 22 Y HA 0.529 5.466 4.550 0.646 0.000 0.340 22 Y C -3.056 173.041 175.900 0.328 0.000 1.058 22 Y CA -3.481 54.854 58.100 0.391 0.000 1.081 22 Y CB 3.008 41.409 38.460 -0.100 0.000 1.295 22 Y HN 0.851 9.581 8.280 0.750 0.000 0.487 23 Y N 2.271 122.480 120.300 -0.152 0.000 2.385 23 Y HA 0.207 4.703 4.550 -0.342 -0.151 0.341 23 Y C -0.786 174.853 175.900 -0.434 0.000 0.965 23 Y CA -1.304 56.631 58.100 -0.274 0.000 1.180 23 Y CB 1.571 40.050 38.460 0.032 0.000 1.139 23 Y HN 0.496 9.435 8.280 0.452 -0.387 0.502 24 K N 9.406 129.281 120.400 -0.875 0.000 2.110 24 K HA 0.002 4.271 4.320 -0.085 0.000 0.260 24 K C -0.247 176.206 176.600 -0.245 0.000 1.126 24 K CA -1.049 54.983 56.287 -0.426 0.000 1.005 24 K CB -0.544 31.727 32.500 -0.383 0.000 1.336 24 K HN 0.736 8.379 8.250 -1.013 0.000 0.369 25 W N 7.610 128.903 121.300 -0.013 0.000 2.364 25 W HA -0.362 4.442 4.660 0.241 0.000 0.281 25 W C 0.395 176.921 176.519 0.011 0.000 1.219 25 W CA 4.714 62.134 57.345 0.126 0.000 1.220 25 W CB 0.300 29.889 29.460 0.215 0.000 1.127 25 W HN 0.092 8.530 8.180 0.468 0.023 0.556 26 K N -3.777 116.724 120.400 0.169 0.000 2.504 26 K HA -0.224 4.158 4.320 0.103 0.000 0.195 26 K C -0.055 176.513 176.600 -0.053 0.000 1.036 26 K CA 1.652 57.984 56.287 0.076 0.000 0.984 26 K CB -0.479 32.088 32.500 0.112 0.000 0.788 26 K HN -0.017 8.342 8.250 0.223 0.026 0.488 27 A N -2.517 120.212 122.820 -0.152 0.000 1.997 27 A HA 0.141 4.375 4.320 -0.143 0.000 0.198 27 A C -0.713 176.692 177.584 -0.298 0.000 1.449 27 A CA 0.734 52.651 52.037 -0.201 0.000 0.908 27 A CB 2.042 20.921 19.000 -0.202 0.000 0.984 27 A HN 0.178 8.017 8.150 -0.187 0.199 0.487 28 K N -6.653 113.463 120.400 -0.473 0.000 3.264 28 K HA -0.279 3.663 4.320 -0.631 0.000 0.263 28 K C -1.798 174.378 176.600 -0.706 0.000 1.310 28 K CA 0.626 56.582 56.287 -0.552 0.000 0.782 28 K CB -2.781 29.518 32.500 -0.336 0.000 1.739 28 K HN 0.454 8.275 8.250 -0.527 0.112 0.537 29 Q N -2.874 116.322 119.800 -1.006 0.000 2.501 29 Q HA 0.275 4.339 4.340 -0.461 0.000 0.288 29 Q C -1.945 173.593 176.000 -0.769 0.000 1.051 29 Q CA -1.289 54.093 55.803 -0.702 0.000 0.788 29 Q CB 5.387 33.939 28.738 -0.310 0.000 1.469 29 Q HN -0.689 6.960 8.270 -1.035 0.000 0.416 30 c N 0.658 119.102 118.600 -0.260 0.000 2.585 30 c HA 0.360 5.062 4.570 -0.091 -0.187 0.406 30 c C 0.060 174.132 174.090 -0.030 0.000 1.312 30 c CA 0.182 56.468 56.329 -0.072 0.000 1.924 30 c CB -1.333 41.200 42.510 0.039 0.000 2.578 30 c HN 0.538 8.697 8.230 -0.118 0.000 0.580 31 L N 3.781 125.020 121.223 0.027 0.000 2.422 31 L HA 0.624 5.079 4.340 0.192 0.000 0.264 31 L C -2.481 174.627 176.870 0.396 0.000 0.984 31 L CA -3.076 51.859 54.840 0.160 0.000 0.819 31 L CB 3.124 45.192 42.059 0.016 0.000 1.330 31 L HN 0.847 9.040 8.230 -0.060 0.000 0.410 32 P HA 0.595 4.831 4.420 -0.578 -0.163 0.274 32 P C -1.235 176.224 177.300 0.265 0.000 1.237 32 P CA -0.569 62.446 63.100 -0.142 0.000 0.793 32 P CB 0.701 32.173 31.700 -0.381 0.000 0.977 33 F N -2.845 117.030 119.950 -0.125 0.000 3.194 33 F HA 0.213 4.718 4.527 -0.037 0.000 0.327 33 F C -3.188 172.581 175.800 -0.052 0.000 1.141 33 F CA -1.592 56.385 58.000 -0.039 0.000 0.862 33 F CB 1.394 40.399 39.000 0.008 0.000 1.447 33 F HN 0.749 9.031 8.300 -0.030 0.000 0.479 34 D N -0.031 120.224 120.400 -0.241 0.000 2.256 34 D HA 0.131 4.674 4.640 -0.423 -0.157 0.240 34 D C -1.475 174.568 176.300 -0.428 0.000 1.062 34 D CA -0.190 53.598 54.000 -0.354 0.000 0.832 34 D CB 1.819 42.544 40.800 -0.124 0.000 1.135 34 D HN -0.143 8.287 8.370 0.100 0.000 0.484 35 Y N 5.887 125.775 120.300 -0.686 0.000 2.307 35 Y HA -0.029 4.407 4.550 -0.190 0.000 0.324 35 Y C -0.108 175.693 175.900 -0.165 0.000 1.238 35 Y CA -1.071 56.815 58.100 -0.357 0.000 1.280 35 Y CB 2.837 41.106 38.460 -0.319 0.000 1.248 35 Y HN 0.559 8.476 8.280 -0.415 0.114 0.508 36 S N 4.397 119.792 115.700 -0.508 0.000 2.317 36 S HA -0.132 4.226 4.470 -0.318 -0.078 0.212 36 S C 1.405 175.487 174.600 -0.863 0.000 1.030 36 S CA 2.572 60.440 58.200 -0.554 0.000 0.970 36 S CB 1.389 64.371 63.200 -0.363 0.000 0.928 36 S HN 0.330 8.407 8.310 -0.388 0.000 0.451 37 G N -0.532 107.291 108.800 -1.629 0.000 3.675 37 G HA2 -0.154 3.320 3.960 -0.809 0.000 0.206 37 G HA3 -0.154 3.510 3.960 -0.492 0.000 0.206 37 G C -1.425 173.172 174.900 -0.504 0.000 1.086 37 G CA -0.225 44.300 45.100 -0.959 0.000 0.894 37 G HN -0.043 7.033 8.290 -2.023 0.000 0.412 38 c N 3.351 121.731 118.600 -0.366 0.000 2.370 38 c HA 0.318 4.874 4.570 -0.023 0.000 0.354 38 c C 0.624 174.750 174.090 0.060 0.000 1.218 38 c CA 0.565 56.845 56.329 -0.081 0.000 2.154 38 c CB 0.451 42.912 42.510 -0.081 0.000 2.391 38 c HN -0.403 7.545 8.230 -0.469 0.000 0.540 39 G N 3.346 112.208 108.800 0.105 0.000 2.283 39 G HA2 -0.463 3.543 3.960 0.077 0.000 0.280 39 G HA3 -0.463 3.541 3.960 0.072 0.000 0.280 39 G C 0.321 175.324 174.900 0.172 0.000 1.029 39 G CA 0.490 45.654 45.100 0.106 0.000 0.840 39 G HN 0.612 8.945 8.290 0.071 0.000 0.505 40 G N 0.257 109.233 108.800 0.293 0.000 2.711 40 G HA2 -0.088 4.010 3.960 0.230 0.000 0.186 40 G HA3 -0.088 3.864 3.960 -0.013 0.000 0.186 40 G C -2.478 172.431 174.900 0.014 0.000 1.635 40 G CA -0.309 44.891 45.100 0.167 0.000 1.065 40 G HN 0.095 8.600 8.290 0.418 0.036 0.545 41 N N -4.225 114.420 118.700 -0.092 0.000 3.308 41 N HA -0.014 4.682 4.740 -0.073 0.000 0.276 41 N C 0.154 175.553 175.510 -0.185 0.000 1.533 41 N CA -0.826 52.169 53.050 -0.090 0.000 0.878 41 N CB 0.905 39.377 38.487 -0.025 0.000 1.566 41 N HN -0.518 7.739 8.380 -0.205 0.000 0.546 42 A N -3.263 119.415 122.820 -0.236 0.000 2.119 42 A HA -0.188 3.846 4.320 -0.476 0.000 0.217 42 A C 0.348 177.703 177.584 -0.383 0.000 1.153 42 A CA 1.948 53.694 52.037 -0.486 0.000 0.692 42 A CB -0.188 18.250 19.000 -0.936 0.000 0.799 42 A HN 0.250 8.298 8.150 -0.171 0.000 0.458 43 N N -1.556 117.137 118.700 -0.012 0.000 3.103 43 N HA -0.118 4.895 4.740 0.455 0.000 0.305 43 N C -1.402 174.184 175.510 0.127 0.000 1.232 43 N CA -0.118 53.083 53.050 0.253 0.000 1.190 43 N CB -1.540 37.181 38.487 0.390 0.000 1.461 43 N HN -0.010 8.466 8.380 0.006 -0.093 0.538 44 R N 1.191 121.470 120.500 -0.368 0.000 2.522 44 R HA 0.164 4.858 4.340 0.299 -0.174 0.273 44 R C -2.330 173.631 176.300 -0.565 0.000 1.133 44 R CA -0.310 55.676 56.100 -0.190 0.000 0.969 44 R CB 2.471 32.634 30.300 -0.230 0.000 1.235 44 R HN -0.164 7.533 8.270 -0.864 0.054 0.433 45 F N 3.510 123.615 119.950 0.259 0.000 2.591 45 F HA 0.433 5.050 4.527 0.149 0.000 0.309 45 F C -0.143 175.828 175.800 0.285 0.000 1.098 45 F CA -1.149 56.985 58.000 0.222 0.000 0.937 45 F CB 3.455 42.582 39.000 0.211 0.000 1.250 45 F HN 0.872 9.529 8.300 0.596 0.000 0.447 46 K N 0.031 120.651 120.400 0.367 0.000 2.365 46 K HA -0.130 4.390 4.320 0.333 0.000 0.199 46 K C -0.586 176.266 176.600 0.420 0.000 1.045 46 K CA 1.522 58.009 56.287 0.333 0.000 0.962 46 K CB 0.088 32.705 32.500 0.196 0.000 0.759 46 K HN 0.201 8.634 8.250 0.305 0.000 0.469 47 T N -6.231 108.466 114.554 0.238 0.000 2.907 47 T HA 0.095 4.296 4.350 -0.248 0.000 0.292 47 T C 0.072 174.342 174.700 -0.716 0.000 1.043 47 T CA -2.182 59.799 62.100 -0.198 0.000 1.003 47 T CB 3.307 72.115 68.868 -0.100 0.000 1.084 47 T HN -0.899 7.479 8.240 0.290 0.036 0.483 48 I N 3.216 122.882 120.570 -1.507 0.000 2.208 48 I HA -0.430 3.221 4.170 -0.866 0.000 0.245 48 I C 1.113 176.947 176.117 -0.472 0.000 1.097 48 I CA 3.149 63.841 61.300 -1.013 0.000 1.363 48 I CB 0.142 37.673 38.000 -0.782 0.000 1.051 48 I HN 0.580 7.836 8.210 -1.589 0.000 0.413 49 E N -1.302 118.686 120.200 -0.352 0.000 2.110 49 E HA -0.317 3.909 4.350 -0.208 0.000 0.193 49 E C 2.489 178.954 176.600 -0.224 0.000 0.988 49 E CA 3.650 59.916 56.400 -0.223 0.000 0.804 49 E CB -0.880 28.734 29.700 -0.145 0.000 0.745 49 E HN 0.306 8.444 8.360 -0.371 0.000 0.458 50 E N -0.019 120.054 120.200 -0.211 0.000 2.072 50 E HA -0.210 4.067 4.350 -0.122 0.000 0.191 50 E C 2.084 178.286 176.600 -0.663 0.000 0.985 50 E CA 2.852 59.134 56.400 -0.197 0.000 0.801 50 E CB -0.263 29.497 29.700 0.100 0.000 0.750 50 E HN -0.141 8.110 8.360 -0.182 0.000 0.452 51 c N 1.044 119.005 118.600 -1.065 0.000 2.413 51 c HA -0.439 2.495 4.570 -2.726 0.000 0.277 51 c C 1.612 175.343 174.090 -0.598 0.000 1.228 51 c CA 4.195 59.688 56.329 -1.394 0.000 1.731 51 c CB -1.700 40.407 42.510 -0.672 0.000 2.042 51 c HN -0.622 7.223 8.230 -0.642 0.000 0.468 52 R N 0.620 120.911 120.500 -0.348 0.000 2.094 52 R HA -0.403 3.867 4.340 -0.118 0.000 0.239 52 R C 2.559 178.745 176.300 -0.190 0.000 1.137 52 R CA 3.456 59.441 56.100 -0.193 0.000 0.943 52 R CB -0.247 29.963 30.300 -0.150 0.000 0.850 52 R HN 0.513 8.460 8.270 -0.352 0.111 0.433 53 R N -3.315 117.067 120.500 -0.195 0.000 2.120 53 R HA -0.207 4.071 4.340 -0.104 0.000 0.234 53 R C 1.787 178.011 176.300 -0.127 0.000 1.123 53 R CA 2.679 58.700 56.100 -0.132 0.000 0.975 53 R CB -0.381 29.859 30.300 -0.101 0.000 0.866 53 R HN 0.237 8.257 8.270 -0.230 0.112 0.446 54 T N 0.123 114.568 114.554 -0.181 0.000 2.698 54 T HA -0.134 4.191 4.350 -0.041 0.000 0.260 54 T C 0.884 175.477 174.700 -0.178 0.000 1.044 54 T CA 4.013 66.043 62.100 -0.116 0.000 1.149 54 T CB 0.396 69.249 68.868 -0.024 0.000 0.864 54 T HN -0.127 7.837 8.240 -0.295 0.100 0.419 55 c N -0.679 117.754 118.600 -0.278 0.000 2.543 55 c HA 0.169 4.611 4.570 -0.327 -0.068 0.289 55 c C 0.483 174.397 174.090 -0.294 0.000 1.368 55 c CA 0.749 56.842 56.329 -0.393 0.000 1.778 55 c CB 0.192 42.212 42.510 -0.817 0.000 2.155 55 c HN 0.172 8.213 8.230 -0.316 0.000 0.529 56 V N -0.183 119.609 119.914 -0.203 0.000 3.489 56 V HA -0.154 3.910 4.120 -0.092 0.000 0.297 56 V C 0.107 176.145 176.094 -0.093 0.000 1.071 56 V CA 1.230 63.470 62.300 -0.101 0.000 1.074 56 V CB 0.514 32.316 31.823 -0.036 0.000 1.188 56 V HN -0.112 7.860 8.190 -0.198 0.099 0.458 57 G N 0.000 108.760 108.800 -0.066 0.000 5.446 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.924 3.960 -0.059 0.000 0.244 57 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 57 G HN 0.000 8.256 8.290 -0.057 0.000 0.925