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 2dj8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGINQ QEDSSESCWN CGRKASETCS GCNTARYCGS FCQHKDWEKH DATA SEQUENCE HHICSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.207 115.493 115.700 -0.000 0.000 2.541 2 S HA 0.419 4.889 4.470 0.000 0.000 0.280 2 S C -1.341 173.259 174.600 -0.000 0.000 1.112 2 S CA -0.071 58.129 58.200 -0.000 0.000 0.925 2 S CB 1.844 65.044 63.200 -0.000 0.000 1.067 2 S HN 0.046 8.356 8.310 -0.000 0.000 0.479 3 S N 1.661 117.361 115.700 -0.000 0.000 2.578 3 S HA 0.067 4.537 4.470 -0.000 0.000 0.285 3 S C -1.364 173.236 174.600 0.000 0.000 1.126 3 S CA 1.024 59.224 58.200 -0.000 0.000 0.878 3 S CB 0.492 63.692 63.200 0.000 0.000 1.091 3 S HN 0.042 8.352 8.310 0.000 0.000 0.450 4 G N 4.680 113.480 108.800 0.000 0.000 3.705 4 G HA2 -0.082 3.878 3.960 0.000 0.000 0.237 4 G HA3 -0.082 3.878 3.960 0.000 0.000 0.237 4 G C -1.303 173.597 174.900 0.000 0.000 3.926 4 G CA 0.618 45.718 45.100 0.000 0.000 0.492 4 G HN 0.160 8.450 8.290 -0.000 0.000 0.257 5 S N 2.233 117.933 115.700 -0.000 0.000 3.455 5 S HA 0.001 4.471 4.470 -0.000 0.000 0.288 5 S C 0.028 174.628 174.600 -0.000 0.000 1.231 5 S CA -0.082 58.118 58.200 -0.000 0.000 1.031 5 S CB -0.941 62.259 63.200 -0.000 0.000 1.570 5 S HN 0.177 8.487 8.310 0.000 0.000 0.519 6 S N 5.205 120.905 115.700 0.000 0.000 2.449 6 S HA 0.158 4.628 4.470 0.000 0.000 0.310 6 S C -0.675 173.925 174.600 0.000 0.000 1.096 6 S CA 0.201 58.401 58.200 0.000 0.000 1.095 6 S CB 1.255 64.456 63.200 0.000 0.000 1.007 6 S HN -0.120 8.163 8.310 -0.000 0.027 0.474 7 G N 5.108 113.908 108.800 0.000 0.000 3.265 7 G HA2 -0.043 3.917 3.960 0.000 0.000 0.236 7 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.236 7 G C -1.571 173.328 174.900 -0.000 0.000 3.888 7 G CA 0.043 45.143 45.100 -0.000 0.000 0.423 7 G HN 0.165 8.455 8.290 0.000 0.000 0.303 8 I N 2.119 122.689 120.570 0.000 0.000 2.439 8 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 8 I C -1.109 175.009 176.117 0.000 0.000 1.021 8 I CA -0.195 61.105 61.300 0.000 0.000 1.091 8 I CB 1.497 39.498 38.000 0.000 0.000 1.242 8 I HN -0.173 8.037 8.210 0.000 0.000 0.439 9 N N 6.659 125.359 118.700 0.000 0.000 2.425 9 N HA 0.071 4.812 4.740 0.000 0.000 0.268 9 N C -0.583 174.927 175.510 0.000 0.000 0.991 9 N CA -0.241 52.809 53.050 0.000 0.000 0.931 9 N CB 0.808 39.295 38.487 -0.000 0.000 1.130 9 N HN 0.101 8.480 8.380 -0.000 0.000 0.493 10 Q N 2.362 122.163 119.800 0.001 0.000 2.313 10 Q HA -0.000 4.341 4.340 0.001 0.000 0.266 10 Q C -0.194 175.807 176.000 0.001 0.000 0.989 10 Q CA -0.429 55.374 55.803 0.001 0.000 0.890 10 Q CB 0.539 29.278 28.738 0.002 0.000 1.200 10 Q HN 0.195 8.465 8.270 0.001 0.000 0.396 11 Q N 2.256 122.057 119.800 0.001 0.000 2.300 11 Q HA -0.061 4.280 4.340 0.001 0.000 0.280 11 Q C 0.014 176.016 176.000 0.002 0.000 1.033 11 Q CA 0.633 56.437 55.803 0.001 0.000 0.903 11 Q CB 0.590 29.329 28.738 0.001 0.000 1.195 11 Q HN 0.058 8.329 8.270 0.001 0.000 0.386 12 E N 3.231 123.432 120.200 0.002 0.000 2.334 12 E HA 0.153 4.505 4.350 0.004 0.000 0.280 12 E C -1.825 174.778 176.600 0.004 0.000 0.899 12 E CA 0.166 56.568 56.400 0.004 0.000 0.813 12 E CB 1.087 30.790 29.700 0.004 0.000 1.318 12 E HN 0.130 8.491 8.360 0.002 0.000 0.399 13 D N 4.065 124.468 120.400 0.005 0.000 2.369 13 D HA 0.057 4.701 4.640 0.007 0.000 0.212 13 D C -0.853 175.453 176.300 0.010 0.000 1.326 13 D CA 0.249 54.252 54.000 0.006 0.000 0.933 13 D CB 0.925 41.727 40.800 0.004 0.000 1.516 13 D HN 0.032 8.405 8.370 0.006 0.000 0.557 14 S N 2.481 118.188 115.700 0.012 0.000 2.561 14 S HA -0.087 4.392 4.470 0.015 0.000 0.294 14 S C 0.986 175.599 174.600 0.021 0.000 1.294 14 S CA 0.725 58.934 58.200 0.016 0.000 1.055 14 S CB 0.807 64.017 63.200 0.016 0.000 0.819 14 S HN 0.046 8.363 8.310 0.011 0.000 0.503 15 S N 4.058 119.773 115.700 0.025 0.000 2.704 15 S HA 0.059 4.549 4.470 0.033 0.000 0.241 15 S C -1.344 173.285 174.600 0.049 0.000 1.264 15 S CA -0.356 57.865 58.200 0.036 0.000 1.236 15 S CB 0.061 63.283 63.200 0.036 0.000 0.928 15 S HN 0.346 8.670 8.310 0.022 0.000 0.492 16 E N 1.113 121.340 120.200 0.045 0.000 2.518 16 E HA 0.248 4.633 4.350 0.057 0.000 0.240 16 E C -1.590 175.046 176.600 0.059 0.000 0.996 16 E CA -0.757 55.673 56.400 0.049 0.000 0.768 16 E CB 1.133 30.851 29.700 0.031 0.000 1.329 16 E HN -0.797 7.492 8.360 0.036 0.093 0.408 17 S N 2.839 118.595 115.700 0.092 0.000 2.619 17 S HA 0.143 4.660 4.470 0.079 0.000 0.280 17 S C -1.409 173.293 174.600 0.170 0.000 1.150 17 S CA -1.361 56.900 58.200 0.101 0.000 0.978 17 S CB 2.741 65.984 63.200 0.072 0.000 1.041 17 S HN -0.054 8.330 8.310 0.122 0.000 0.485 18 C N 7.021 126.408 119.300 0.146 0.000 2.601 18 C HA -0.080 4.495 4.460 0.116 -0.046 0.405 18 C C 1.260 176.419 174.990 0.282 0.000 1.441 18 C CA 1.206 60.336 59.018 0.187 0.000 1.555 18 C CB -1.357 26.501 27.740 0.197 0.000 2.450 18 C HN 0.654 8.904 8.230 0.114 0.048 0.614 19 W N 8.063 129.304 121.300 -0.098 0.000 2.335 19 W HA -0.294 4.341 4.660 -0.042 0.000 0.311 19 W C 1.012 177.581 176.519 0.084 0.000 1.213 19 W CA 2.875 60.189 57.345 -0.052 0.000 1.274 19 W CB -0.483 28.874 29.460 -0.172 0.000 1.148 19 W HN 0.594 8.791 8.180 0.209 0.108 0.498 20 N N -2.339 116.639 118.700 0.462 0.000 2.022 20 N HA -0.256 4.673 4.740 0.316 0.000 0.195 20 N C 1.095 176.732 175.510 0.212 0.000 1.063 20 N CA 2.453 55.709 53.050 0.343 0.000 0.851 20 N CB 0.114 38.810 38.487 0.349 0.000 1.050 20 N HN -0.296 8.432 8.380 0.579 0.000 0.425 21 C N -2.636 116.779 119.300 0.192 0.000 2.762 21 C HA -0.037 4.485 4.460 0.103 0.000 0.288 21 C C 1.018 176.070 174.990 0.102 0.000 1.272 21 C CA 1.473 60.565 59.018 0.124 0.000 1.729 21 C CB -0.295 27.508 27.740 0.105 0.000 2.135 21 C HN -0.276 8.095 8.230 0.234 0.000 0.482 22 G N -2.635 106.231 108.800 0.109 0.000 2.380 22 G HA2 -0.254 3.901 3.960 0.088 0.000 0.197 22 G HA3 -0.254 3.740 3.960 0.057 0.000 0.197 22 G C 0.212 175.148 174.900 0.061 0.000 1.001 22 G CA 0.100 45.246 45.100 0.078 0.000 0.668 22 G HN 0.140 8.508 8.290 0.130 0.000 0.483 23 R N 0.845 121.380 120.500 0.058 0.000 2.096 23 R HA -0.110 4.251 4.340 0.034 0.000 0.229 23 R C -0.367 175.961 176.300 0.046 0.000 1.134 23 R CA 1.461 57.587 56.100 0.044 0.000 0.917 23 R CB -0.402 29.922 30.300 0.039 0.000 0.832 23 R HN 0.015 8.261 8.270 0.065 0.062 0.430 24 K N -4.351 116.082 120.400 0.056 0.000 2.542 24 K HA 0.136 4.487 4.320 0.051 0.000 0.259 24 K C -2.241 174.400 176.600 0.067 0.000 0.932 24 K CA -0.383 55.936 56.287 0.053 0.000 0.820 24 K CB 2.376 34.898 32.500 0.038 0.000 1.345 24 K HN -0.477 7.811 8.250 0.063 0.000 0.432 25 A N 3.048 125.905 122.820 0.063 0.000 2.318 25 A HA 0.400 4.851 4.320 0.088 -0.078 0.324 25 A C -1.528 176.082 177.584 0.044 0.000 1.170 25 A CA -1.031 51.044 52.037 0.063 0.000 0.810 25 A CB 1.609 20.636 19.000 0.045 0.000 1.198 25 A HN 0.171 8.354 8.150 0.054 0.000 0.484 26 S N 2.585 118.316 115.700 0.051 0.000 2.599 26 S HA 0.120 4.606 4.470 0.027 0.000 0.236 26 S C 0.602 175.220 174.600 0.029 0.000 1.077 26 S CA 0.835 59.057 58.200 0.036 0.000 0.906 26 S CB 1.525 64.748 63.200 0.039 0.000 0.804 26 S HN 0.697 8.943 8.310 0.074 0.109 0.497 27 E N 0.932 121.159 120.200 0.045 0.000 2.405 27 E HA 0.289 4.645 4.350 0.011 0.000 0.249 27 E C -1.608 174.988 176.600 -0.008 0.000 1.028 27 E CA -1.329 55.090 56.400 0.031 0.000 0.897 27 E CB 3.482 33.219 29.700 0.062 0.000 1.262 27 E HN -0.021 8.283 8.360 0.075 0.101 0.442 28 T N -0.345 114.189 114.554 -0.033 0.000 2.982 28 T HA 0.237 4.605 4.350 -0.213 -0.146 0.321 28 T C -1.208 173.427 174.700 -0.108 0.000 1.229 28 T CA -0.721 61.306 62.100 -0.121 0.000 1.044 28 T CB 2.722 71.517 68.868 -0.123 0.000 1.184 28 T HN 0.086 8.316 8.240 -0.017 0.000 0.477 29 C N 6.301 125.496 119.300 -0.174 0.000 2.409 29 C HA -0.167 4.243 4.460 -0.084 0.000 0.398 29 C C 1.526 176.444 174.990 -0.121 0.000 1.507 29 C CA 0.473 59.421 59.018 -0.116 0.000 1.460 29 C CB 0.423 28.115 27.740 -0.081 0.000 2.472 29 C HN 0.611 8.529 8.230 -0.341 0.108 0.614 30 S N 6.828 122.414 115.700 -0.189 0.000 2.859 30 S HA -0.053 4.350 4.470 -0.112 0.000 0.245 30 S C -0.261 174.247 174.600 -0.153 0.000 1.008 30 S CA 0.180 58.280 58.200 -0.166 0.000 1.089 30 S CB -0.777 62.306 63.200 -0.196 0.000 0.798 30 S HN 0.445 8.594 8.310 -0.269 0.000 0.477 31 G N -2.440 106.310 108.800 -0.083 0.000 2.709 31 G HA2 0.396 4.385 3.960 -0.015 0.000 0.197 31 G HA3 0.396 4.409 3.960 0.089 0.000 0.197 31 G C -0.158 174.792 174.900 0.085 0.000 1.111 31 G CA 0.575 45.687 45.100 0.019 0.000 0.716 31 G HN -0.623 7.499 8.290 -0.057 0.133 0.754 32 C N -2.448 116.914 119.300 0.103 0.000 3.730 32 C HA 0.182 4.690 4.460 0.080 0.000 0.397 32 C C -0.090 174.923 174.990 0.038 0.000 1.468 32 C CA -1.353 57.721 59.018 0.094 0.000 1.931 32 C CB 0.718 28.551 27.740 0.156 0.000 2.773 32 C HN -0.632 7.659 8.230 0.101 0.000 0.692 33 N N 1.695 120.391 118.700 -0.007 0.000 2.754 33 N HA -0.384 4.414 4.740 -0.079 -0.105 0.248 33 N C -1.727 173.748 175.510 -0.059 0.000 1.093 33 N CA 1.401 54.423 53.050 -0.047 0.000 0.699 33 N CB -1.940 36.534 38.487 -0.021 0.000 1.016 33 N HN 0.083 8.459 8.380 -0.007 0.000 0.552 34 T N -0.503 113.987 114.554 -0.106 0.000 3.075 34 T HA 0.028 4.372 4.350 -0.012 0.000 0.251 34 T C -0.817 173.617 174.700 -0.443 0.000 0.979 34 T CA 1.042 63.086 62.100 -0.094 0.000 1.033 34 T CB 1.299 70.209 68.868 0.071 0.000 1.104 34 T HN -0.722 7.432 8.240 -0.117 0.016 0.473 35 A N 3.926 126.162 122.820 -0.973 0.000 2.404 35 A HA 0.068 2.069 4.320 -3.864 0.000 0.273 35 A C -1.317 175.350 177.584 -1.529 0.000 1.144 35 A CA 0.263 50.991 52.037 -2.182 0.000 0.806 35 A CB 0.504 18.111 19.000 -2.323 0.000 1.080 35 A HN -0.490 7.287 8.150 -0.622 0.000 0.509 36 R N 2.505 122.092 120.500 -1.521 0.000 2.536 36 R HA 0.425 4.563 4.340 -0.524 -0.112 0.279 36 R C -0.748 175.071 176.300 -0.801 0.000 1.001 36 R CA -2.619 53.053 56.100 -0.713 0.000 1.027 36 R CB 1.984 32.171 30.300 -0.189 0.000 1.096 36 R HN 0.315 7.230 8.270 -2.258 0.000 0.502 37 Y N -2.478 117.764 120.300 -0.096 0.000 2.571 37 Y HA 0.348 4.910 4.550 0.020 0.000 0.341 37 Y C 0.408 176.316 175.900 0.012 0.000 1.076 37 Y CA -0.841 57.246 58.100 -0.022 0.000 1.029 37 Y CB 4.488 42.926 38.460 -0.037 0.000 1.308 37 Y HN 0.157 8.376 8.280 -0.101 0.000 0.461 38 C N -2.413 117.024 119.300 0.228 0.000 2.511 38 C HA 0.192 4.859 4.460 0.102 -0.146 0.277 38 C C -0.215 174.841 174.990 0.110 0.000 1.451 38 C CA -0.973 58.123 59.018 0.131 0.000 1.735 38 C CB -0.605 27.198 27.740 0.105 0.000 1.704 38 C HN 0.103 8.505 8.230 0.287 0.000 0.571 39 G N -1.234 107.651 108.800 0.143 0.000 2.386 39 G HA2 -0.082 3.935 3.960 0.095 0.000 0.302 39 G HA3 -0.082 3.940 3.960 0.103 0.000 0.302 39 G C -0.979 173.997 174.900 0.127 0.000 1.629 39 G CA -0.629 44.540 45.100 0.115 0.000 0.917 39 G HN -1.048 7.274 8.290 0.207 0.091 0.676 40 S N 2.022 117.788 115.700 0.109 0.000 2.393 40 S HA -0.421 4.254 4.470 0.093 -0.149 0.234 40 S C 1.865 176.556 174.600 0.153 0.000 1.064 40 S CA 3.024 61.295 58.200 0.119 0.000 1.088 40 S CB -0.016 63.244 63.200 0.100 0.000 0.939 40 S HN 0.316 8.680 8.310 0.090 0.000 0.448 41 F N 2.079 122.017 119.950 -0.021 0.000 2.087 41 F HA -0.348 4.112 4.527 -0.111 0.000 0.299 41 F C 1.352 177.118 175.800 -0.058 0.000 1.100 41 F CA 3.544 61.508 58.000 -0.059 0.000 1.226 41 F CB -0.323 38.642 39.000 -0.060 0.000 0.983 41 F HN -0.252 8.187 8.300 0.235 0.002 0.479 42 C N -1.765 117.660 119.300 0.209 0.000 2.432 42 C HA -0.282 4.249 4.460 0.118 0.000 0.280 42 C C 1.912 176.631 174.990 -0.452 0.000 1.353 42 C CA 2.407 61.427 59.018 0.003 0.000 1.766 42 C CB -1.727 26.042 27.740 0.048 0.000 1.924 42 C HN 0.191 8.455 8.230 0.211 0.092 0.509 43 Q N 0.910 120.398 119.800 -0.521 0.000 2.049 43 Q HA -0.376 2.635 4.340 -2.215 0.000 0.198 43 Q C 1.576 177.389 176.000 -0.312 0.000 0.971 43 Q CA 2.906 58.196 55.803 -0.855 0.000 0.833 43 Q CB -0.063 28.493 28.738 -0.304 0.000 0.896 43 Q HN -0.059 7.931 8.270 -0.187 0.167 0.434 44 H N -1.332 117.604 119.070 -0.224 0.000 2.353 44 H HA -0.326 4.205 4.556 -0.042 0.000 0.298 44 H C 2.505 177.814 175.328 -0.031 0.000 1.103 44 H CA 3.514 59.493 56.048 -0.114 0.000 1.293 44 H CB 0.414 30.042 29.762 -0.224 0.000 1.372 44 H HN 0.177 8.519 8.280 0.103 0.000 0.501 45 K N -3.480 116.943 120.400 0.039 0.000 2.103 45 K HA -0.190 4.164 4.320 0.058 0.000 0.204 45 K C 1.109 177.733 176.600 0.039 0.000 1.052 45 K CA 2.686 59.000 56.287 0.046 0.000 0.945 45 K CB -0.046 32.503 32.500 0.082 0.000 0.722 45 K HN -0.727 7.520 8.250 0.008 0.007 0.443 46 D N -1.592 118.782 120.400 -0.043 0.000 2.342 46 D HA 0.098 4.798 4.640 0.101 0.000 0.221 46 D C 0.301 176.704 176.300 0.172 0.000 1.101 46 D CA -0.220 53.801 54.000 0.036 0.000 0.837 46 D CB -0.102 40.703 40.800 0.008 0.000 0.938 46 D HN -0.510 7.671 8.370 -0.180 0.081 0.508 47 W N 0.869 122.122 121.300 -0.077 0.000 2.619 47 W HA -0.138 4.595 4.660 0.122 0.000 0.309 47 W C 0.760 177.259 176.519 -0.034 0.000 1.126 47 W CA 2.217 59.552 57.345 -0.016 0.000 1.472 47 W CB 1.742 31.117 29.460 -0.141 0.000 1.164 47 W HN -0.799 7.279 8.180 0.174 0.207 0.503 48 E N -2.186 117.833 120.200 -0.302 0.000 2.301 48 E HA -0.418 3.511 4.350 -0.701 0.000 0.202 48 E C 1.134 177.293 176.600 -0.734 0.000 1.017 48 E CA 2.675 58.782 56.400 -0.488 0.000 0.831 48 E CB -0.949 28.668 29.700 -0.138 0.000 0.742 48 E HN -0.091 8.300 8.360 0.051 0.000 0.491 49 K N -4.217 115.939 120.400 -0.407 0.000 2.168 49 K HA -0.011 4.126 4.320 -0.306 0.000 0.201 49 K C 1.557 178.017 176.600 -0.234 0.000 1.049 49 K CA 1.578 57.705 56.287 -0.266 0.000 0.974 49 K CB 0.486 33.010 32.500 0.041 0.000 0.792 49 K HN -0.305 7.769 8.250 -0.190 0.062 0.463 50 H N 1.500 120.459 119.070 -0.185 0.000 2.299 50 H HA -0.212 4.386 4.556 0.070 0.000 0.302 50 H C 1.538 176.715 175.328 -0.252 0.000 1.078 50 H CA 3.102 59.124 56.048 -0.044 0.000 1.323 50 H CB 0.272 30.146 29.762 0.188 0.000 1.381 50 H HN -0.559 7.666 8.280 0.047 0.083 0.498 51 H N 0.941 119.425 119.070 -0.977 0.000 2.501 51 H HA -0.318 3.612 4.556 -1.043 0.000 0.296 51 H C 0.388 175.340 175.328 -0.627 0.000 1.115 51 H CA 2.271 57.579 56.048 -1.234 0.000 1.242 51 H CB -0.539 27.948 29.762 -2.125 0.000 1.363 51 H HN 0.091 7.768 8.280 -0.815 0.114 0.537 52 H N -3.569 115.119 119.070 -0.636 0.000 2.568 52 H HA -0.110 4.073 4.556 -0.620 0.000 0.281 52 H C 1.013 176.114 175.328 -0.379 0.000 1.028 52 H CA 1.224 56.976 56.048 -0.493 0.000 1.199 52 H CB -0.117 29.484 29.762 -0.268 0.000 1.352 52 H HN -0.657 6.998 8.280 -0.744 0.179 0.605 53 I N -6.868 113.521 120.570 -0.302 0.000 4.338 53 I HA 0.177 4.273 4.170 -0.124 0.000 0.315 53 I C -0.411 175.589 176.117 -0.194 0.000 1.262 53 I CA -0.300 60.886 61.300 -0.191 0.000 1.298 53 I CB 2.018 39.961 38.000 -0.095 0.000 1.257 53 I HN 0.243 7.956 8.210 -0.474 0.212 0.444 54 C N -0.834 118.286 119.300 -0.299 0.000 2.401 54 C HA 0.362 4.803 4.460 -0.031 0.000 0.356 54 C C 1.477 176.494 174.990 0.044 0.000 1.192 54 C CA -2.272 56.692 59.018 -0.090 0.000 2.028 54 C CB 2.878 30.609 27.740 -0.015 0.000 2.344 54 C HN -0.505 7.330 8.230 -0.510 0.088 0.525 55 S N 2.770 118.555 115.700 0.141 0.000 2.336 55 S HA -0.213 4.374 4.470 0.196 0.000 0.214 55 S C 0.390 175.226 174.600 0.392 0.000 1.032 55 S CA 2.681 61.013 58.200 0.219 0.000 1.001 55 S CB 0.398 63.681 63.200 0.139 0.000 0.953 55 S HN 0.510 8.888 8.310 0.112 0.000 0.430 56 G N -2.204 106.808 108.800 0.352 0.000 2.515 56 G HA2 -0.052 4.196 3.960 0.479 0.000 0.686 56 G HA3 -0.052 4.217 3.960 0.514 0.000 0.686 56 G C -2.589 172.386 174.900 0.125 0.000 1.274 56 G CA -1.148 44.188 45.100 0.395 0.000 0.874 56 G HN -0.644 7.801 8.290 0.258 0.000 0.631 57 P HA -0.037 4.364 4.420 -0.032 0.000 0.217 57 P C -1.027 176.254 177.300 -0.033 0.000 1.151 57 P CA 0.517 63.583 63.100 -0.058 0.000 0.828 57 P CB 0.723 32.329 31.700 -0.155 0.000 0.788 58 S N -1.615 114.067 115.700 -0.029 0.000 2.541 58 S HA 0.086 4.553 4.470 -0.005 0.000 0.280 58 S C -0.874 173.730 174.600 0.007 0.000 1.112 58 S CA -0.587 57.605 58.200 -0.014 0.000 0.925 58 S CB 1.562 64.741 63.200 -0.036 0.000 1.067 58 S HN -0.389 7.899 8.310 -0.037 0.000 0.479 59 S N 5.009 120.720 115.700 0.018 0.000 2.466 59 S HA 0.150 4.635 4.470 0.026 0.000 0.313 59 S C -0.483 174.133 174.600 0.026 0.000 1.078 59 S CA -0.263 57.956 58.200 0.032 0.000 1.115 59 S CB -0.826 62.405 63.200 0.051 0.000 1.006 59 S HN 0.243 8.563 8.310 0.016 0.000 0.487 60 G N 0.000 108.813 108.800 0.021 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 60 G CA 0.000 45.116 45.100 0.026 0.000 0.502 60 G HN 0.000 8.294 8.290 0.006 0.000 0.925