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 1gfc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTYVQALFD FDPQEDGELG FRRGDFIHVM DNSDPNWWKG ACHGQTGMFP DATA SEQUENCE RNYVTPVNR 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 S N 1.672 117.396 115.700 0.040 0.000 2.775 2 S HA 0.224 4.793 4.470 0.165 0.000 0.277 2 S C -0.837 173.781 174.600 0.029 0.000 1.156 2 S CA 0.424 58.677 58.200 0.088 0.000 1.081 2 S CB 1.033 64.283 63.200 0.083 0.000 1.054 2 S HN 0.005 8.321 8.310 0.009 0.000 0.482 3 T N 0.850 115.394 114.554 -0.016 0.000 3.355 3 T HA 0.165 4.426 4.350 -0.148 0.000 0.276 3 T C -2.001 172.554 174.700 -0.241 0.000 1.003 3 T CA -0.202 61.779 62.100 -0.198 0.000 0.943 3 T CB 0.574 69.205 68.868 -0.394 0.000 1.158 3 T HN 0.102 8.377 8.240 0.058 0.000 0.513 4 Y N 0.415 120.761 120.300 0.077 0.000 2.457 4 Y HA 0.879 5.704 4.550 0.129 -0.198 0.333 4 Y C -0.327 175.645 175.900 0.120 0.000 1.119 4 Y CA -0.827 57.345 58.100 0.119 0.000 1.143 4 Y CB 3.190 41.720 38.460 0.116 0.000 1.230 4 Y HN -0.655 7.697 8.280 0.226 0.064 0.469 5 V N -5.573 114.536 119.914 0.325 0.000 3.087 5 V HA 0.695 5.034 4.120 0.227 -0.083 0.311 5 V C -1.443 174.778 176.094 0.211 0.000 1.333 5 V CA -3.597 58.845 62.300 0.237 0.000 1.054 5 V CB 3.726 35.673 31.823 0.207 0.000 1.123 5 V HN -0.009 8.402 8.190 0.368 0.000 0.473 6 Q N -2.000 117.857 119.800 0.094 0.000 2.589 6 Q HA 0.153 4.347 4.340 -0.243 0.000 0.245 6 Q C -0.598 175.370 176.000 -0.054 0.000 0.931 6 Q CA -1.642 54.114 55.803 -0.078 0.000 0.730 6 Q CB 1.930 30.623 28.738 -0.074 0.000 1.315 6 Q HN 0.337 8.665 8.270 0.109 0.008 0.469 7 A N 5.876 128.666 122.820 -0.050 0.000 2.494 7 A HA -0.305 4.309 4.320 0.277 -0.129 0.291 7 A C -0.396 177.247 177.584 0.098 0.000 0.951 7 A CA 1.231 53.366 52.037 0.162 0.000 1.099 7 A CB -0.264 18.931 19.000 0.324 0.000 0.783 7 A HN 0.520 8.583 8.150 -0.145 0.000 0.433 8 L N 4.920 126.216 121.223 0.121 0.000 2.017 8 L HA -0.232 4.083 4.340 -0.041 0.000 0.208 8 L C -0.231 176.591 176.870 -0.081 0.000 1.073 8 L CA 2.906 57.752 54.840 0.010 0.000 0.745 8 L CB 0.915 42.992 42.059 0.030 0.000 0.894 8 L HN 0.394 8.692 8.230 0.196 0.050 0.432 9 F N -5.937 113.978 119.950 -0.058 0.000 2.764 9 F HA 0.067 4.565 4.527 -0.049 0.000 0.347 9 F C -2.190 173.669 175.800 0.098 0.000 1.151 9 F CA -0.907 57.052 58.000 -0.068 0.000 1.021 9 F CB 3.765 42.586 39.000 -0.298 0.000 1.438 9 F HN -0.877 7.542 8.300 0.198 0.000 0.516 10 D N -0.086 120.553 120.400 0.398 0.000 2.308 10 D HA -0.067 4.710 4.640 0.124 -0.063 0.251 10 D C -1.637 174.795 176.300 0.221 0.000 1.127 10 D CA 0.252 54.379 54.000 0.212 0.000 0.876 10 D CB 0.077 40.971 40.800 0.157 0.000 1.176 10 D HN -0.043 8.689 8.370 0.602 0.000 0.446 11 F N 3.998 123.739 119.950 -0.349 0.000 2.382 11 F HA 0.174 4.549 4.527 -0.253 0.000 0.361 11 F C -2.285 173.267 175.800 -0.414 0.000 1.109 11 F CA -1.480 56.212 58.000 -0.513 0.000 1.031 11 F CB 2.402 40.696 39.000 -1.177 0.000 1.234 11 F HN -0.290 7.787 8.300 -0.371 0.000 0.445 12 D N 9.909 129.762 120.400 -0.912 0.000 2.225 12 D HA 0.260 4.611 4.640 -0.481 0.000 0.248 12 D C -1.725 173.990 176.300 -0.974 0.000 1.096 12 D CA -2.475 51.113 54.000 -0.687 0.000 0.863 12 D CB 0.309 40.879 40.800 -0.384 0.000 1.156 12 D HN 0.115 8.049 8.370 -0.727 0.000 0.450 13 P HA -0.150 4.440 4.420 -0.161 -0.267 0.271 13 P C -1.034 176.121 177.300 -0.242 0.000 1.212 13 P CA 0.597 63.524 63.100 -0.288 0.000 0.788 13 P CB 0.935 32.594 31.700 -0.068 0.000 0.865 14 Q N -3.891 115.888 119.800 -0.036 0.000 1.818 14 Q HA 0.085 4.396 4.340 -0.047 0.000 0.183 14 Q C -1.430 174.601 176.000 0.052 0.000 0.734 14 Q CA -0.151 55.651 55.803 -0.002 0.000 0.833 14 Q CB 2.913 31.673 28.738 0.037 0.000 1.217 14 Q HN 0.482 9.030 8.270 0.100 -0.218 0.401 15 E N -0.177 120.084 120.200 0.101 0.000 2.277 15 E HA 0.207 4.579 4.350 0.036 0.000 0.266 15 E C -1.442 175.203 176.600 0.075 0.000 0.901 15 E CA -1.292 55.155 56.400 0.078 0.000 0.782 15 E CB 2.923 32.685 29.700 0.103 0.000 1.228 15 E HN -0.700 7.889 8.360 0.144 -0.142 0.424 16 D N 2.332 122.761 120.400 0.049 0.000 2.346 16 D HA -0.148 4.520 4.640 0.046 0.000 0.267 16 D C 0.629 176.972 176.300 0.071 0.000 1.320 16 D CA 1.514 55.543 54.000 0.049 0.000 0.951 16 D CB -0.098 40.720 40.800 0.030 0.000 1.079 16 D HN 0.263 8.652 8.370 0.031 0.000 0.509 17 G N 5.321 114.175 108.800 0.090 0.000 2.140 17 G HA2 -0.406 3.622 3.960 0.114 0.000 0.211 17 G HA3 -0.406 3.611 3.960 0.096 0.000 0.211 17 G C -1.027 173.972 174.900 0.165 0.000 1.013 17 G CA -0.341 44.827 45.100 0.113 0.000 0.705 17 G HN 0.202 8.543 8.290 0.085 0.000 0.508 18 E N -0.695 119.625 120.200 0.201 0.000 2.280 18 E HA 0.130 4.656 4.350 0.293 0.000 0.261 18 E C -1.353 175.477 176.600 0.383 0.000 1.088 18 E CA -1.140 55.443 56.400 0.304 0.000 0.915 18 E CB 2.149 32.059 29.700 0.350 0.000 1.141 18 E HN -0.640 7.822 8.360 0.170 0.000 0.433 19 L N 0.016 121.544 121.223 0.508 0.000 2.472 19 L HA -0.178 4.529 4.340 0.612 0.000 0.260 19 L C -1.094 176.206 176.870 0.717 0.000 1.209 19 L CA 0.876 56.096 54.840 0.633 0.000 0.817 19 L CB 1.491 43.920 42.059 0.617 0.000 1.106 19 L HN -0.315 8.230 8.230 0.526 0.000 0.479 20 G N -1.465 107.778 108.800 0.738 0.000 2.684 20 G HA2 0.541 4.826 3.960 0.279 0.000 0.289 20 G HA3 0.541 4.516 3.960 0.025 0.000 0.289 20 G C -2.346 172.777 174.900 0.373 0.000 1.416 20 G CA 0.347 45.638 45.100 0.317 0.000 1.235 20 G HN -0.330 8.675 8.290 1.192 0.000 0.576 21 F N -0.089 120.004 119.950 0.237 0.000 2.950 21 F HA 0.514 5.119 4.527 0.130 0.000 0.327 21 F C -2.560 173.328 175.800 0.146 0.000 1.197 21 F CA -2.519 55.593 58.000 0.185 0.000 0.954 21 F CB 1.923 41.054 39.000 0.218 0.000 1.442 21 F HN -0.124 7.886 8.300 -0.483 0.000 0.509 22 R N -1.485 119.212 120.500 0.328 0.000 2.533 22 R HA 0.324 4.720 4.340 0.094 0.000 0.288 22 R C -0.517 175.882 176.300 0.165 0.000 1.039 22 R CA -1.602 54.594 56.100 0.160 0.000 0.909 22 R CB 4.055 34.406 30.300 0.086 0.000 1.195 22 R HN 0.487 9.309 8.270 0.437 -0.290 0.438 23 R N 3.344 123.913 120.500 0.115 0.000 2.627 23 R HA -0.678 3.799 4.340 0.056 -0.103 0.251 23 R C 1.177 177.437 176.300 -0.067 0.000 0.897 23 R CA 2.306 58.414 56.100 0.012 0.000 1.053 23 R CB -0.269 29.968 30.300 -0.104 0.000 0.878 23 R HN 0.595 8.933 8.270 0.114 0.000 0.420 24 G N 4.213 112.914 108.800 -0.165 0.000 2.253 24 G HA2 -0.512 3.183 3.960 -0.442 0.000 0.251 24 G HA3 -0.512 3.285 3.960 -0.271 0.000 0.251 24 G C -0.591 173.898 174.900 -0.685 0.000 0.998 24 G CA -0.194 44.677 45.100 -0.381 0.000 0.621 24 G HN 0.427 8.640 8.290 -0.128 0.000 0.524 25 D N 3.778 124.001 120.400 -0.295 0.000 2.346 25 D HA -0.041 4.500 4.640 -0.166 0.000 0.260 25 D C -0.219 175.895 176.300 -0.309 0.000 1.252 25 D CA 0.882 54.765 54.000 -0.195 0.000 0.895 25 D CB -0.007 40.870 40.800 0.129 0.000 1.097 25 D HN -0.409 7.693 8.370 -0.085 0.218 0.489 26 F N 4.268 124.223 119.950 0.007 0.000 2.487 26 F HA 0.025 4.760 4.527 0.025 -0.193 0.364 26 F C 0.161 175.960 175.800 -0.001 0.000 1.126 26 F CA -0.099 57.915 58.000 0.024 0.000 1.135 26 F CB -0.414 38.601 39.000 0.024 0.000 1.127 26 F HN -0.315 7.976 8.300 -0.015 0.000 0.559 27 I N 2.793 123.325 120.570 -0.063 0.000 2.696 27 I HA -0.099 3.992 4.170 -0.384 -0.152 0.284 27 I C -1.124 174.932 176.117 -0.101 0.000 1.129 27 I CA -0.708 60.385 61.300 -0.344 0.000 1.410 27 I CB 1.644 39.119 38.000 -0.875 0.000 1.399 27 I HN -0.040 8.106 8.210 -0.106 0.000 0.579 28 H N 8.496 127.367 119.070 -0.331 0.000 2.724 28 H HA 0.234 4.233 4.556 -0.929 0.000 0.278 28 H C -0.371 174.709 175.328 -0.414 0.000 1.159 28 H CA -1.982 53.748 56.048 -0.530 0.000 1.254 28 H CB 0.675 30.200 29.762 -0.396 0.000 1.412 28 H HN 0.732 8.825 8.280 -0.228 0.050 0.488 29 V N 8.487 128.061 119.914 -0.567 0.000 2.399 29 V HA -0.309 3.719 4.120 -0.153 0.000 0.245 29 V C -0.886 174.854 176.094 -0.590 0.000 1.089 29 V CA 1.516 63.573 62.300 -0.405 0.000 1.196 29 V CB -2.005 29.613 31.823 -0.341 0.000 1.221 29 V HN 0.891 8.690 8.190 -0.512 0.084 0.482 30 M N 7.088 126.410 119.600 -0.463 0.000 2.254 30 M HA -0.207 3.952 4.480 -0.534 0.000 0.265 30 M C 0.011 176.159 176.300 -0.253 0.000 1.066 30 M CA 2.033 57.103 55.300 -0.383 0.000 1.123 30 M CB 1.038 33.518 32.600 -0.200 0.000 1.388 30 M HN 0.090 8.188 8.290 -0.303 0.010 0.425 31 D N -2.899 117.374 120.400 -0.212 0.000 2.266 31 D HA 0.104 4.601 4.640 -0.239 0.000 0.218 31 D C -2.026 174.133 176.300 -0.234 0.000 1.311 31 D CA 0.200 54.081 54.000 -0.198 0.000 0.918 31 D CB 2.083 42.821 40.800 -0.103 0.000 1.530 31 D HN -0.320 7.930 8.370 -0.173 0.016 0.514 32 N N 2.523 120.930 118.700 -0.488 0.000 2.418 32 N HA -0.132 3.994 4.740 -1.023 0.000 0.277 32 N C -1.157 174.258 175.510 -0.157 0.000 1.317 32 N CA 0.416 52.977 53.050 -0.815 0.000 0.922 32 N CB -1.030 36.680 38.487 -1.296 0.000 1.194 32 N HN 0.241 8.309 8.380 -0.520 0.000 0.485 33 S N 2.366 118.150 115.700 0.140 0.000 2.440 33 S HA -0.100 4.414 4.470 0.073 0.000 0.194 33 S C 0.238 174.976 174.600 0.229 0.000 0.952 33 S CA 1.058 59.349 58.200 0.152 0.000 0.898 33 S CB 0.693 63.970 63.200 0.129 0.000 0.875 33 S HN 0.158 8.629 8.310 0.268 0.000 0.581 34 D N 0.788 121.350 120.400 0.270 0.000 2.358 34 D HA 0.247 4.967 4.640 0.133 0.000 0.244 34 D C -1.507 174.904 176.300 0.185 0.000 1.163 34 D CA -1.197 52.916 54.000 0.189 0.000 0.945 34 D CB 0.665 41.561 40.800 0.160 0.000 1.152 34 D HN -0.741 7.802 8.370 0.288 0.000 0.451 35 P HA -0.151 4.333 4.420 0.106 0.000 0.212 35 P C -0.047 177.147 177.300 -0.178 0.000 1.180 35 P CA 2.538 65.654 63.100 0.027 0.000 0.906 35 P CB 0.563 32.279 31.700 0.027 0.000 0.782 36 N N -3.992 114.648 118.700 -0.100 0.000 2.398 36 N HA -0.114 4.409 4.740 -0.363 0.000 0.188 36 N C -1.537 173.757 175.510 -0.360 0.000 1.122 36 N CA -0.025 52.904 53.050 -0.202 0.000 0.866 36 N CB 0.361 38.860 38.487 0.021 0.000 0.970 36 N HN 0.366 8.755 8.380 0.016 0.000 0.462 37 W N -2.462 118.564 121.300 -0.458 0.000 3.138 37 W HA 0.185 4.686 4.660 -0.599 -0.200 0.331 37 W C -2.039 174.269 176.519 -0.353 0.000 1.166 37 W CA -0.526 56.548 57.345 -0.453 0.000 1.212 37 W CB 3.104 32.423 29.460 -0.235 0.000 1.399 37 W HN -0.545 7.376 8.180 -0.092 0.203 0.514 38 W N -0.549 120.492 121.300 -0.431 0.000 3.060 38 W HA 0.358 5.020 4.660 -0.120 -0.074 0.346 38 W C -2.180 174.270 176.519 -0.114 0.000 1.194 38 W CA -2.033 55.116 57.345 -0.327 0.000 1.105 38 W CB 4.731 33.909 29.460 -0.471 0.000 1.487 38 W HN 0.670 8.448 8.180 -0.669 0.000 0.592 39 K N 0.707 121.316 120.400 0.348 0.000 2.323 39 K HA 0.728 5.469 4.320 0.415 -0.173 0.259 39 K C -1.117 175.697 176.600 0.356 0.000 0.947 39 K CA -1.504 54.988 56.287 0.343 0.000 0.819 39 K CB 2.802 35.397 32.500 0.159 0.000 1.109 39 K HN -0.166 8.238 8.250 0.256 0.000 0.429 40 G N 4.175 113.163 108.800 0.313 0.000 2.793 40 G HA2 0.524 4.565 3.960 -0.095 0.000 0.248 40 G HA3 0.524 4.373 3.960 -0.194 -0.005 0.248 40 G C -3.363 171.473 174.900 -0.106 0.000 1.198 40 G CA -0.361 44.720 45.100 -0.032 0.000 0.865 40 G HN 0.663 9.163 8.290 0.351 0.000 0.534 41 A N -3.410 119.279 122.820 -0.219 0.000 2.536 41 A HA 0.718 5.014 4.320 -0.191 -0.091 0.293 41 A C -2.558 174.896 177.584 -0.217 0.000 1.119 41 A CA -0.576 51.353 52.037 -0.179 0.000 0.654 41 A CB 2.706 21.666 19.000 -0.065 0.000 1.291 41 A HN -0.657 7.314 8.150 -0.302 -0.003 0.439 42 C N -1.193 117.952 119.300 -0.259 0.000 3.364 42 C HA 0.245 4.691 4.460 -0.023 0.000 0.138 42 C C -0.854 174.074 174.990 -0.103 0.000 2.679 42 C CA 0.374 59.312 59.018 -0.133 0.000 0.841 42 C CB 0.664 28.359 27.740 -0.074 0.000 1.404 42 C HN 0.522 8.535 8.230 -0.363 0.000 0.667 43 H N 1.659 120.786 119.070 0.094 0.000 4.163 43 H HA -0.061 4.548 4.556 0.087 0.000 0.214 43 H C 0.597 175.970 175.328 0.076 0.000 1.465 43 H CA -0.171 55.933 56.048 0.094 0.000 1.517 43 H CB -2.414 27.416 29.762 0.114 0.000 1.790 43 H HN 0.102 8.226 8.280 -0.261 0.000 0.743 44 G N 0.953 109.761 108.800 0.013 0.000 2.352 44 G HA2 -0.566 3.394 3.960 -0.000 0.000 0.295 44 G HA3 -0.566 3.424 3.960 0.049 0.000 0.295 44 G C -1.468 173.422 174.900 -0.017 0.000 0.991 44 G CA 0.897 46.003 45.100 0.011 0.000 0.796 44 G HN 0.538 8.802 8.290 0.021 0.038 0.511 45 Q N -2.094 117.613 119.800 -0.155 0.000 2.377 45 Q HA 0.240 4.569 4.340 -0.018 0.000 0.279 45 Q C -1.356 174.532 176.000 -0.187 0.000 1.049 45 Q CA -1.722 54.015 55.803 -0.110 0.000 0.825 45 Q CB 3.794 32.566 28.738 0.057 0.000 1.401 45 Q HN -0.444 7.563 8.270 -0.325 0.068 0.404 46 T N -0.640 113.890 114.554 -0.040 0.000 2.867 46 T HA 0.766 5.208 4.350 -0.055 -0.125 0.286 46 T C 0.031 174.780 174.700 0.082 0.000 1.022 46 T CA -2.189 59.908 62.100 -0.005 0.000 0.933 46 T CB 1.777 70.661 68.868 0.027 0.000 1.280 46 T HN 0.147 8.390 8.240 0.006 0.000 0.566 47 G N -1.979 106.902 108.800 0.134 0.000 2.350 47 G HA2 -0.012 4.063 3.960 0.191 0.000 0.282 47 G HA3 -0.012 4.105 3.960 0.261 0.000 0.282 47 G C -2.928 172.169 174.900 0.329 0.000 1.314 47 G CA -0.043 45.192 45.100 0.225 0.000 0.915 47 G HN -0.270 8.087 8.290 0.112 0.000 0.499 48 M N -0.010 119.828 119.600 0.397 0.000 2.404 48 M HA 1.002 5.981 4.480 0.503 -0.197 0.338 48 M C -0.886 175.769 176.300 0.590 0.000 1.150 48 M CA -0.475 55.124 55.300 0.499 0.000 1.016 48 M CB 3.424 36.283 32.600 0.432 0.000 1.672 48 M HN 0.250 8.759 8.290 0.364 0.000 0.448 49 F N -2.429 117.577 119.950 0.094 0.000 2.608 49 F HA 0.664 4.756 4.527 -0.725 0.000 0.309 49 F C -3.473 171.708 175.800 -1.033 0.000 1.103 49 F CA -3.480 54.231 58.000 -0.481 0.000 0.954 49 F CB 0.765 39.674 39.000 -0.151 0.000 1.267 49 F HN 0.571 8.914 8.300 0.072 0.000 0.444 50 P HA 0.033 2.872 4.420 -2.853 -0.131 0.262 50 P C 0.634 177.273 177.300 -1.102 0.000 1.199 50 P CA -0.261 61.659 63.100 -1.967 0.000 0.763 50 P CB -0.164 30.662 31.700 -1.457 0.000 0.790 51 R N 5.979 125.752 120.500 -1.211 0.000 2.159 51 R HA -0.355 3.275 4.340 -1.183 0.000 0.237 51 R C 1.216 177.135 176.300 -0.634 0.000 1.131 51 R CA 2.808 58.184 56.100 -1.206 0.000 0.982 51 R CB -0.371 28.841 30.300 -1.813 0.000 0.868 51 R HN 0.354 7.799 8.270 -1.296 0.047 0.453 52 N N -3.394 115.052 118.700 -0.422 0.000 2.398 52 N HA -0.039 4.591 4.740 -0.184 0.000 0.188 52 N C 0.048 175.559 175.510 0.002 0.000 1.122 52 N CA 1.382 54.331 53.050 -0.168 0.000 0.866 52 N CB 0.261 38.677 38.487 -0.119 0.000 0.970 52 N HN -0.354 7.680 8.380 -0.514 0.038 0.462 53 Y N -2.099 118.118 120.300 -0.139 0.000 2.493 53 Y HA 0.023 4.631 4.550 0.096 0.000 0.275 53 Y C -1.315 174.702 175.900 0.195 0.000 1.183 53 Y CA -0.172 57.966 58.100 0.064 0.000 1.258 53 Y CB 0.255 38.747 38.460 0.053 0.000 1.108 53 Y HN -0.178 7.918 8.280 0.027 0.201 0.521 54 V N -7.014 113.027 119.914 0.212 0.000 3.156 54 V HA 0.393 4.722 4.120 0.188 -0.097 0.310 54 V C -2.205 173.963 176.094 0.125 0.000 1.234 54 V CA -3.040 59.378 62.300 0.196 0.000 1.065 54 V CB 2.865 34.853 31.823 0.275 0.000 1.088 54 V HN -1.039 7.126 8.190 0.111 0.092 0.451 55 T N -2.371 112.258 114.554 0.126 0.000 2.932 55 T HA 0.402 4.821 4.350 0.114 0.000 0.318 55 T C -2.190 172.592 174.700 0.137 0.000 1.265 55 T CA -3.518 58.648 62.100 0.111 0.000 1.036 55 T CB 2.233 71.139 68.868 0.065 0.000 1.209 55 T HN -0.223 8.179 8.240 0.124 -0.088 0.484 56 P HA 0.040 4.562 4.420 0.170 0.000 0.268 56 P C -0.926 176.452 177.300 0.130 0.000 1.208 56 P CA -0.378 62.808 63.100 0.143 0.000 0.777 56 P CB 0.532 32.303 31.700 0.119 0.000 0.875 57 V N 0.453 120.456 119.914 0.148 0.000 2.575 57 V HA -0.030 4.318 4.120 0.141 -0.143 0.242 57 V C 0.947 177.098 176.094 0.094 0.000 1.045 57 V CA 0.498 62.882 62.300 0.141 0.000 1.065 57 V CB 0.074 32.002 31.823 0.175 0.000 0.717 57 V HN 0.337 8.624 8.190 0.161 0.000 0.467 58 N N 1.085 119.835 118.700 0.084 0.000 2.448 58 N HA 0.188 4.957 4.740 0.049 0.000 0.274 58 N C -0.614 174.928 175.510 0.053 0.000 1.239 58 N CA -0.467 52.618 53.050 0.058 0.000 0.982 58 N CB 1.429 39.946 38.487 0.050 0.000 1.199 58 N HN 0.019 8.458 8.380 0.099 0.000 0.576 59 R N 0.000 120.524 120.500 0.040 0.000 0.000 59 R HA 0.000 4.365 4.340 0.041 0.000 0.000 59 R CA 0.000 56.122 56.100 0.036 0.000 0.000 59 R CB 0.000 30.320 30.300 0.034 0.000 0.000 59 R HN 0.000 8.291 8.270 0.034 0.000 0.000