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 2gbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAIAKYDFK ATADDELSFK RGDILKVLNE ECDQNWYKAE LNGKDGFIPK DATA SEQUENCE NYIEMKP 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 4.427 4.480 -0.089 0.000 0.227 1 M C 0.000 176.212 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 E N 8.159 128.292 120.200 -0.112 0.000 2.406 2 E HA -0.056 4.230 4.350 -0.106 0.000 0.258 2 E C -1.974 174.541 176.600 -0.141 0.000 1.043 2 E CA 0.423 56.757 56.400 -0.109 0.000 0.929 2 E CB 1.464 31.117 29.700 -0.077 0.000 0.969 2 E HN 0.020 8.326 8.360 -0.089 0.000 0.462 3 A N 6.147 128.870 122.820 -0.162 0.000 2.325 3 A HA 0.398 4.599 4.320 -0.199 0.000 0.333 3 A C -1.511 175.985 177.584 -0.146 0.000 1.155 3 A CA -1.608 50.314 52.037 -0.192 0.000 0.814 3 A CB 2.451 21.301 19.000 -0.250 0.000 1.206 3 A HN -0.190 7.872 8.150 -0.146 0.000 0.482 4 I N 1.094 121.580 120.570 -0.139 0.000 2.563 4 I HA 0.215 4.482 4.170 -0.099 -0.156 0.285 4 I C -1.696 174.355 176.117 -0.111 0.000 1.123 4 I CA -0.682 60.553 61.300 -0.107 0.000 1.059 4 I CB 3.843 41.796 38.000 -0.079 0.000 1.229 4 I HN -0.239 7.884 8.210 -0.145 0.000 0.442 5 A N 8.505 131.260 122.820 -0.108 0.000 2.491 5 A HA 0.052 4.307 4.320 -0.107 0.000 0.261 5 A C -1.006 176.594 177.584 0.026 0.000 1.101 5 A CA 0.267 52.287 52.037 -0.028 0.000 0.772 5 A CB 0.403 19.488 19.000 0.142 0.000 1.043 5 A HN 0.610 8.701 8.150 -0.097 0.000 0.501 6 K N 3.307 123.711 120.400 0.007 0.000 2.314 6 K HA -0.046 4.119 4.320 -0.258 0.000 0.198 6 K C -0.093 176.210 176.600 -0.495 0.000 1.045 6 K CA 1.404 57.538 56.287 -0.254 0.000 0.988 6 K CB 0.967 33.282 32.500 -0.309 0.000 0.783 6 K HN 0.274 8.467 8.250 0.076 0.103 0.484 7 Y N -2.810 117.615 120.300 0.208 0.000 2.644 7 Y HA 0.093 4.729 4.550 0.144 0.000 0.338 7 Y C -1.662 174.480 175.900 0.403 0.000 1.119 7 Y CA -2.090 56.144 58.100 0.223 0.000 1.060 7 Y CB 3.790 42.275 38.460 0.041 0.000 1.294 7 Y HN -0.611 7.867 8.280 0.385 0.033 0.472 8 D N -0.269 120.426 120.400 0.491 0.000 2.317 8 D HA -0.030 4.821 4.640 0.245 -0.064 0.252 8 D C -1.565 174.904 176.300 0.281 0.000 1.174 8 D CA 0.165 54.341 54.000 0.293 0.000 0.866 8 D CB -0.209 40.706 40.800 0.192 0.000 1.127 8 D HN 0.017 8.700 8.370 0.521 0.000 0.467 9 F N 4.437 124.195 119.950 -0.320 0.000 2.599 9 F HA 0.305 4.629 4.527 -0.338 0.000 0.311 9 F C -2.351 173.118 175.800 -0.552 0.000 1.076 9 F CA -0.959 56.677 58.000 -0.608 0.000 0.937 9 F CB 4.881 43.084 39.000 -1.327 0.000 1.282 9 F HN 0.645 8.823 8.300 -0.202 0.000 0.460 10 K N 3.365 122.977 120.400 -1.313 0.000 2.427 10 K HA 0.218 4.203 4.320 -0.558 0.000 0.252 10 K C -1.216 174.736 176.600 -1.079 0.000 0.931 10 K CA -1.823 53.948 56.287 -0.859 0.000 0.793 10 K CB 3.217 35.427 32.500 -0.483 0.000 1.211 10 K HN 0.138 7.281 8.250 -1.845 0.000 0.426 11 A N 5.454 128.003 122.820 -0.452 0.000 2.561 11 A HA -0.168 4.162 4.320 0.016 0.000 0.234 11 A C -0.010 177.468 177.584 -0.176 0.000 1.055 11 A CA 1.263 53.202 52.037 -0.163 0.000 0.756 11 A CB 0.342 19.338 19.000 -0.007 0.000 0.986 11 A HN 0.248 8.216 8.150 -0.303 0.000 0.505 12 T N 1.187 115.723 114.554 -0.030 0.000 3.087 12 T HA -0.020 4.289 4.350 -0.069 0.000 0.237 12 T C -0.181 174.515 174.700 -0.006 0.000 0.990 12 T CA 1.022 63.111 62.100 -0.017 0.000 1.160 12 T CB 1.160 70.072 68.868 0.073 0.000 0.923 12 T HN -0.153 8.342 8.240 0.105 -0.192 0.442 13 A N 1.070 123.898 122.820 0.015 0.000 2.246 13 A HA 0.150 4.455 4.320 -0.025 0.000 0.291 13 A C -0.648 176.949 177.584 0.023 0.000 1.103 13 A CA -1.073 50.958 52.037 -0.010 0.000 0.844 13 A CB 1.743 20.705 19.000 -0.064 0.000 1.136 13 A HN -0.454 7.883 8.150 0.060 -0.152 0.500 14 D N -3.701 116.708 120.400 0.016 0.000 2.305 14 D HA -0.140 4.518 4.640 0.030 0.000 0.206 14 D C -0.311 176.031 176.300 0.070 0.000 0.974 14 D CA 1.272 55.291 54.000 0.032 0.000 0.871 14 D CB 0.391 41.199 40.800 0.013 0.000 0.947 14 D HN 0.158 8.524 8.370 -0.006 0.000 0.516 15 D N -3.180 117.280 120.400 0.099 0.000 2.350 15 D HA -0.090 4.653 4.640 0.172 0.000 0.213 15 D C 0.079 176.572 176.300 0.321 0.000 1.031 15 D CA 0.524 54.651 54.000 0.211 0.000 0.861 15 D CB -0.333 40.605 40.800 0.230 0.000 0.926 15 D HN 0.070 8.428 8.370 0.059 0.047 0.520 16 E N -1.918 118.426 120.200 0.239 0.000 2.250 16 E HA 0.131 4.942 4.350 0.398 -0.222 0.269 16 E C -0.913 175.819 176.600 0.218 0.000 1.018 16 E CA -0.523 56.056 56.400 0.299 0.000 0.873 16 E CB 2.338 32.217 29.700 0.299 0.000 1.134 16 E HN -0.662 7.607 8.360 0.154 0.183 0.403 17 L N -1.774 119.614 121.223 0.275 0.000 2.376 17 L HA 0.578 5.002 4.340 0.140 0.000 0.258 17 L C -0.888 176.155 176.870 0.289 0.000 1.013 17 L CA -1.577 53.392 54.840 0.214 0.000 0.822 17 L CB 2.724 44.880 42.059 0.163 0.000 1.388 17 L HN -0.412 8.039 8.230 0.368 0.000 0.413 18 S N 0.212 116.006 115.700 0.157 0.000 2.632 18 S HA 0.064 4.488 4.470 -0.076 0.000 0.271 18 S C -0.787 173.959 174.600 0.242 0.000 1.260 18 S CA 0.268 58.504 58.200 0.060 0.000 1.010 18 S CB 0.755 63.934 63.200 -0.036 0.000 0.965 18 S HN -0.160 8.216 8.310 0.109 0.000 0.534 19 F N -3.383 116.657 119.950 0.151 0.000 2.665 19 F HA 0.547 5.248 4.527 0.099 -0.115 0.308 19 F C -2.352 173.541 175.800 0.155 0.000 1.112 19 F CA -1.662 56.423 58.000 0.141 0.000 0.972 19 F CB 2.948 42.041 39.000 0.155 0.000 1.295 19 F HN 0.413 8.520 8.300 -0.322 0.000 0.440 20 K N -0.338 120.245 120.400 0.304 0.000 2.123 20 K HA 0.382 4.795 4.320 0.155 0.000 0.259 20 K C -0.396 176.376 176.600 0.286 0.000 0.960 20 K CA -2.246 54.168 56.287 0.212 0.000 0.872 20 K CB 2.702 35.277 32.500 0.124 0.000 1.079 20 K HN 0.043 8.774 8.250 0.318 -0.290 0.440 21 R N 5.981 126.629 120.500 0.246 0.000 2.770 21 R HA -0.532 4.071 4.340 0.257 -0.109 0.361 21 R C 0.338 176.706 176.300 0.113 0.000 0.860 21 R CA 2.047 58.264 56.100 0.195 0.000 1.071 21 R CB -2.117 28.266 30.300 0.138 0.000 0.907 21 R HN 0.663 9.066 8.270 0.222 0.000 0.403 22 G N 5.848 114.710 108.800 0.103 0.000 2.273 22 G HA2 -0.281 3.687 3.960 0.013 0.000 0.162 22 G HA3 -0.281 3.703 3.960 0.041 0.000 0.162 22 G C -0.826 174.102 174.900 0.047 0.000 1.006 22 G CA -0.530 44.599 45.100 0.047 0.000 0.704 22 G HN 0.078 8.453 8.290 0.143 0.000 0.487 23 D N 1.853 122.306 120.400 0.088 0.000 2.382 23 D HA 0.135 4.802 4.640 0.046 0.000 0.245 23 D C -0.713 175.580 176.300 -0.013 0.000 1.120 23 D CA 0.368 54.402 54.000 0.057 0.000 0.890 23 D CB 0.853 41.722 40.800 0.115 0.000 1.201 23 D HN -0.004 8.463 8.370 0.162 0.000 0.433 24 I N 2.941 123.498 120.570 -0.021 0.000 2.312 24 I HA 0.297 4.624 4.170 -0.073 -0.201 0.290 24 I C -0.455 175.625 176.117 -0.061 0.000 1.008 24 I CA -1.845 59.424 61.300 -0.051 0.000 1.226 24 I CB -0.665 37.312 38.000 -0.039 0.000 1.371 24 I HN 0.110 8.319 8.210 -0.002 0.000 0.468 25 L N 5.544 126.705 121.223 -0.103 0.000 2.492 25 L HA 0.572 5.002 4.340 -0.070 -0.132 0.263 25 L C -0.066 176.739 176.870 -0.110 0.000 1.062 25 L CA -3.099 51.678 54.840 -0.106 0.000 0.817 25 L CB 1.691 43.657 42.059 -0.156 0.000 1.441 25 L HN -0.321 7.720 8.230 -0.131 0.111 0.493 26 K N -0.469 119.868 120.400 -0.105 0.000 2.535 26 K HA 0.289 4.541 4.320 -0.113 0.000 0.253 26 K C -1.113 175.412 176.600 -0.126 0.000 0.953 26 K CA -1.387 54.838 56.287 -0.104 0.000 0.863 26 K CB 1.466 33.924 32.500 -0.070 0.000 1.111 26 K HN -0.271 7.987 8.250 -0.096 -0.066 0.431 27 V N 6.473 126.283 119.914 -0.174 0.000 2.338 27 V HA -0.039 3.971 4.120 -0.184 0.000 0.255 27 V C -0.625 175.399 176.094 -0.117 0.000 1.082 27 V CA -0.144 62.031 62.300 -0.209 0.000 0.951 27 V CB -0.277 31.291 31.823 -0.426 0.000 1.102 27 V HN 0.115 8.196 8.190 -0.181 0.000 0.489 28 L N 9.487 130.665 121.223 -0.075 0.000 2.512 28 L HA 0.058 4.376 4.340 -0.036 0.000 0.247 28 L C -1.163 175.703 176.870 -0.005 0.000 1.204 28 L CA -1.030 53.785 54.840 -0.040 0.000 1.153 28 L CB -1.914 40.118 42.059 -0.044 0.000 1.415 28 L HN -0.259 7.922 8.230 -0.083 0.000 0.406 29 N N -0.156 118.556 118.700 0.020 0.000 6.033 29 N HA -0.284 4.499 4.740 0.071 0.000 0.394 29 N C -2.613 172.990 175.510 0.154 0.000 1.156 29 N CA 1.307 54.400 53.050 0.071 0.000 2.206 29 N CB 0.682 39.203 38.487 0.056 0.000 0.665 29 N HN -0.392 7.934 8.380 -0.003 0.052 0.591 30 E N -3.159 117.145 120.200 0.173 0.000 2.354 30 E HA 0.195 4.698 4.350 0.254 0.000 0.283 30 E C -2.465 174.223 176.600 0.146 0.000 0.938 30 E CA -0.480 56.048 56.400 0.214 0.000 0.777 30 E CB 2.875 32.733 29.700 0.264 0.000 1.222 30 E HN 0.055 8.493 8.360 0.130 0.000 0.423 31 E N 4.452 124.739 120.200 0.145 0.000 2.367 31 E HA 0.261 4.660 4.350 0.081 0.000 0.292 31 E C 0.417 177.067 176.600 0.083 0.000 0.900 31 E CA 0.203 56.664 56.400 0.101 0.000 0.807 31 E CB 1.973 31.732 29.700 0.098 0.000 1.337 31 E HN 0.199 8.897 8.360 0.184 -0.228 0.394 32 C N 3.594 122.928 119.300 0.056 0.000 5.885 32 C HA -0.467 4.010 4.460 0.029 0.000 0.327 32 C C -0.573 174.440 174.990 0.038 0.000 2.426 32 C CA 1.406 60.445 59.018 0.035 0.000 2.190 32 C CB -0.554 27.198 27.740 0.020 0.000 3.229 32 C HN 0.799 9.062 8.230 0.055 0.000 0.266 33 D N 2.352 122.789 120.400 0.061 0.000 2.346 33 D HA -0.098 4.594 4.640 0.088 0.000 0.267 33 D C -0.550 175.785 176.300 0.059 0.000 1.320 33 D CA 0.297 54.355 54.000 0.096 0.000 0.951 33 D CB -1.207 39.690 40.800 0.161 0.000 1.079 33 D HN -0.221 8.078 8.370 0.078 0.118 0.509 34 Q N 2.524 122.348 119.800 0.040 0.000 2.923 34 Q HA 0.152 4.447 4.340 -0.075 0.000 0.363 34 Q C -1.268 174.711 176.000 -0.036 0.000 1.159 34 Q CA -0.824 54.965 55.803 -0.022 0.000 1.073 34 Q CB -1.049 27.684 28.738 -0.008 0.000 1.364 34 Q HN -0.011 8.294 8.270 0.059 0.000 0.466 35 N N -3.328 115.326 118.700 -0.076 0.000 2.179 35 N HA 0.015 4.588 4.740 -0.279 0.000 0.315 35 N C -2.390 172.794 175.510 -0.544 0.000 1.141 35 N CA 0.775 53.692 53.050 -0.223 0.000 0.892 35 N CB 1.447 39.910 38.487 -0.040 0.000 1.942 35 N HN -0.344 7.917 8.380 -0.104 0.058 0.827 36 W N -2.054 119.164 121.300 -0.137 0.000 3.022 36 W HA 0.403 5.231 4.660 -0.024 -0.182 0.335 36 W C -1.178 175.317 176.519 -0.039 0.000 1.133 36 W CA -0.895 56.432 57.345 -0.031 0.000 1.219 36 W CB 2.131 31.646 29.460 0.093 0.000 1.409 36 W HN -0.660 7.511 8.180 0.167 0.110 0.507 37 Y N -0.422 120.081 120.300 0.339 0.000 2.545 37 Y HA 0.050 4.715 4.550 0.193 0.000 0.324 37 Y C -1.008 175.000 175.900 0.180 0.000 1.220 37 Y CA -1.094 57.127 58.100 0.202 0.000 1.290 37 Y CB 4.078 42.571 38.460 0.056 0.000 1.355 37 Y HN 0.790 9.280 8.280 0.350 0.000 0.516 38 K N 0.868 121.399 120.400 0.217 0.000 2.624 38 K HA 0.466 4.684 4.320 -0.443 -0.164 0.200 38 K C -2.012 174.534 176.600 -0.089 0.000 1.036 38 K CA -1.057 55.128 56.287 -0.170 0.000 1.029 38 K CB 0.798 33.167 32.500 -0.217 0.000 1.317 38 K HN -0.207 8.240 8.250 0.329 0.000 0.555 39 A N 3.808 126.585 122.820 -0.073 0.000 2.352 39 A HA 0.777 5.195 4.320 -0.096 -0.156 0.299 39 A C -2.055 175.485 177.584 -0.074 0.000 1.160 39 A CA -2.327 49.659 52.037 -0.085 0.000 0.933 39 A CB 3.834 22.770 19.000 -0.108 0.000 1.387 39 A HN 0.261 8.370 8.150 -0.068 0.000 0.487 40 E N -1.485 118.677 120.200 -0.063 0.000 2.317 40 E HA 0.749 5.224 4.350 -0.028 -0.142 0.270 40 E C -1.554 175.036 176.600 -0.017 0.000 0.885 40 E CA -1.522 54.856 56.400 -0.036 0.000 0.760 40 E CB 3.806 33.483 29.700 -0.039 0.000 1.227 40 E HN -0.070 8.223 8.360 -0.079 0.020 0.434 41 L N 3.078 124.307 121.223 0.011 0.000 2.592 41 L HA 0.322 4.675 4.340 0.020 0.000 0.258 41 L C -1.388 175.504 176.870 0.036 0.000 0.926 41 L CA -0.211 54.648 54.840 0.032 0.000 0.885 41 L CB 3.688 45.793 42.059 0.078 0.000 1.380 41 L HN 0.794 9.031 8.230 0.012 0.000 0.415 42 N N 3.280 121.998 118.700 0.031 0.000 2.725 42 N HA -0.333 4.422 4.740 0.024 0.000 0.249 42 N C 0.114 175.637 175.510 0.021 0.000 1.103 42 N CA 1.235 54.303 53.050 0.029 0.000 0.707 42 N CB -0.231 38.282 38.487 0.043 0.000 1.043 42 N HN 0.920 9.316 8.380 0.026 0.000 0.553 43 G N -5.223 103.585 108.800 0.014 0.000 2.143 43 G HA2 -0.437 3.525 3.960 0.004 0.000 0.248 43 G HA3 -0.437 3.528 3.960 0.009 0.000 0.248 43 G C -1.545 173.361 174.900 0.009 0.000 0.991 43 G CA 0.019 45.124 45.100 0.009 0.000 0.689 43 G HN 0.138 8.411 8.290 0.011 0.023 0.522 44 K N 0.281 120.689 120.400 0.013 0.000 2.482 44 K HA 0.271 4.596 4.320 0.008 0.000 0.251 44 K C -2.124 174.479 176.600 0.005 0.000 0.936 44 K CA -1.094 55.201 56.287 0.014 0.000 0.791 44 K CB 2.676 35.194 32.500 0.028 0.000 1.213 44 K HN -0.214 7.876 8.250 0.018 0.170 0.428 45 D N 3.537 123.927 120.400 -0.017 0.000 2.175 45 D HA 0.595 5.359 4.640 -0.048 -0.153 0.248 45 D C -0.564 175.689 176.300 -0.078 0.000 1.047 45 D CA -1.025 52.942 54.000 -0.056 0.000 0.883 45 D CB 2.097 42.853 40.800 -0.073 0.000 1.180 45 D HN 0.219 8.581 8.370 -0.014 0.000 0.438 46 G N 0.970 109.688 108.800 -0.136 0.000 2.506 46 G HA2 0.317 4.226 3.960 -0.240 0.000 0.292 46 G HA3 0.317 4.292 3.960 0.025 0.000 0.292 46 G C -2.616 172.151 174.900 -0.221 0.000 1.425 46 G CA 0.066 45.074 45.100 -0.154 0.000 0.788 46 G HN 0.258 8.466 8.290 -0.135 0.000 0.490 47 F N -0.693 119.380 119.950 0.205 0.000 2.412 47 F HA 0.751 5.731 4.527 0.308 -0.269 0.348 47 F C 0.343 176.435 175.800 0.487 0.000 1.102 47 F CA 0.289 58.480 58.000 0.318 0.000 1.196 47 F CB 1.665 40.794 39.000 0.214 0.000 1.144 47 F HN -0.223 8.109 8.300 0.236 0.110 0.541 48 I N -5.188 115.767 120.570 0.642 0.000 2.619 48 I HA 0.680 5.205 4.170 0.592 0.000 0.292 48 I C -2.537 173.651 176.117 0.118 0.000 1.100 48 I CA -3.957 57.617 61.300 0.456 0.000 1.043 48 I CB 3.347 41.494 38.000 0.246 0.000 1.239 48 I HN 0.319 8.902 8.210 0.622 0.000 0.420 49 P HA 0.294 4.044 4.420 -1.447 -0.198 0.271 49 P C -0.104 176.995 177.300 -0.336 0.000 1.216 49 P CA -1.003 61.562 63.100 -0.892 0.000 0.776 49 P CB 0.509 31.575 31.700 -1.057 0.000 0.881 50 K N 0.948 121.120 120.400 -0.380 0.000 2.288 50 K HA -0.255 4.074 4.320 0.015 0.000 0.201 50 K C 1.857 178.416 176.600 -0.069 0.000 1.048 50 K CA 2.840 59.022 56.287 -0.175 0.000 0.956 50 K CB -0.053 32.254 32.500 -0.322 0.000 0.746 50 K HN 0.421 8.202 8.250 -0.583 0.119 0.461 51 N N -1.021 117.614 118.700 -0.108 0.000 2.457 51 N HA -0.158 4.558 4.740 -0.040 0.000 0.180 51 N C 0.426 175.946 175.510 0.016 0.000 1.050 51 N CA 2.109 55.131 53.050 -0.046 0.000 0.906 51 N CB -0.266 38.174 38.487 -0.079 0.000 0.968 51 N HN 0.216 8.428 8.380 -0.225 0.033 0.445 52 Y N -2.388 117.875 120.300 -0.060 0.000 2.466 52 Y HA 0.010 4.723 4.550 0.272 0.000 0.272 52 Y C -1.317 174.664 175.900 0.135 0.000 1.169 52 Y CA 0.479 58.656 58.100 0.128 0.000 1.285 52 Y CB 0.147 38.684 38.460 0.128 0.000 1.078 52 Y HN -0.831 7.488 8.280 0.214 0.089 0.523 53 I N -3.947 116.691 120.570 0.114 0.000 2.934 53 I HA 0.607 4.968 4.170 -0.001 -0.191 0.306 53 I C -2.104 174.020 176.117 0.011 0.000 1.110 53 I CA -3.122 58.184 61.300 0.009 0.000 1.019 53 I CB 4.029 41.969 38.000 -0.100 0.000 1.227 53 I HN -0.927 7.180 8.210 0.096 0.160 0.434 54 E N 5.370 125.553 120.200 -0.028 0.000 2.114 54 E HA 0.311 4.658 4.350 -0.006 0.000 0.266 54 E C -1.746 174.827 176.600 -0.044 0.000 0.896 54 E CA -1.447 54.936 56.400 -0.028 0.000 0.750 54 E CB 2.210 31.882 29.700 -0.048 0.000 1.121 54 E HN 0.488 8.815 8.360 -0.056 0.000 0.413 55 M N 3.858 123.444 119.600 -0.023 0.000 2.368 55 M HA 0.171 4.716 4.480 -0.108 -0.130 0.311 55 M C 0.429 176.700 176.300 -0.048 0.000 1.168 55 M CA -0.615 54.649 55.300 -0.060 0.000 1.044 55 M CB 2.248 34.824 32.600 -0.041 0.000 1.506 55 M HN 0.366 8.663 8.290 0.011 0.000 0.475 56 K N -0.937 119.423 120.400 -0.067 0.000 2.896 56 K HA 0.454 4.752 4.320 -0.035 0.000 0.228 56 K C -2.502 174.065 176.600 -0.055 0.000 1.151 56 K CA -1.535 54.722 56.287 -0.050 0.000 1.035 56 K CB 1.221 33.691 32.500 -0.049 0.000 1.263 56 K HN 0.334 8.525 8.250 -0.098 0.000 0.574 57 P HA 0.000 4.388 4.420 -0.054 0.000 0.216 57 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 57 P CB 0.000 31.684 31.700 -0.027 0.000 0.726