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 1nlo_1_C DATA FIRST_RESID 9 DATA SEQUENCE TFVALYDYES RTETDLSFKK GERLQIVNNT EGDWWLAHSL TTGQTGYIPS DATA SEQUENCE NYVAPS 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 9 T HA 0.000 4.462 4.350 0.187 0.000 0.228 9 T C 0.000 174.910 174.700 0.350 0.000 1.109 9 T CA 0.000 62.245 62.100 0.242 0.000 1.349 9 T CB 0.000 68.931 68.868 0.105 0.000 0.612 10 F N 4.365 124.305 119.950 -0.018 0.000 2.585 10 F HA 0.372 4.882 4.527 -0.028 0.000 0.350 10 F C -1.491 174.256 175.800 -0.088 0.000 1.074 10 F CA -2.133 55.846 58.000 -0.036 0.000 1.032 10 F CB 3.454 42.454 39.000 -0.001 0.000 1.330 10 F HN 0.028 8.571 8.300 0.405 0.000 0.495 11 V N -0.787 119.134 119.914 0.011 0.000 2.638 11 V HA 0.265 4.489 4.120 -0.081 -0.153 0.306 11 V C -1.478 174.493 176.094 -0.205 0.000 1.052 11 V CA -2.003 60.237 62.300 -0.099 0.000 0.885 11 V CB 3.348 35.101 31.823 -0.118 0.000 0.999 11 V HN 0.182 8.370 8.190 -0.003 0.000 0.424 12 A N 7.330 129.972 122.820 -0.298 0.000 2.545 12 A HA 0.339 4.406 4.320 -0.594 -0.103 0.297 12 A C 0.554 177.960 177.584 -0.297 0.000 1.340 12 A CA -0.707 51.058 52.037 -0.453 0.000 1.016 12 A CB -0.707 17.942 19.000 -0.584 0.000 1.122 12 A HN 0.102 8.112 8.150 -0.234 0.000 0.537 13 L N 3.882 124.808 121.223 -0.496 0.000 2.151 13 L HA -0.383 3.590 4.340 -0.612 0.000 0.215 13 L C -0.251 175.979 176.870 -1.068 0.000 1.084 13 L CA 2.742 57.015 54.840 -0.945 0.000 0.764 13 L CB 0.173 41.316 42.059 -1.527 0.000 0.891 13 L HN 0.322 8.227 8.230 -0.446 0.057 0.435 14 Y N -6.355 113.958 120.300 0.021 0.000 2.625 14 Y HA 0.116 4.707 4.550 0.067 0.000 0.338 14 Y C -1.831 174.364 175.900 0.492 0.000 1.123 14 Y CA -2.892 55.265 58.100 0.096 0.000 1.046 14 Y CB 2.343 40.635 38.460 -0.280 0.000 1.299 14 Y HN -0.581 7.506 8.280 -0.280 0.025 0.464 15 D N -0.390 120.337 120.400 0.545 0.000 2.382 15 D HA -0.172 4.834 4.640 0.533 -0.047 0.259 15 D C -1.242 175.272 176.300 0.357 0.000 1.224 15 D CA 1.121 55.383 54.000 0.436 0.000 0.894 15 D CB -0.333 40.605 40.800 0.229 0.000 1.127 15 D HN 0.091 8.721 8.370 0.434 0.000 0.487 16 Y N 4.939 125.049 120.300 -0.316 0.000 2.326 16 Y HA 0.061 4.339 4.550 -0.454 0.000 0.337 16 Y C -1.628 173.938 175.900 -0.556 0.000 1.023 16 Y CA -1.133 56.515 58.100 -0.755 0.000 1.143 16 Y CB 2.278 39.628 38.460 -1.848 0.000 1.183 16 Y HN -0.181 7.785 8.280 -0.355 0.101 0.485 17 E N 7.323 126.911 120.200 -1.020 0.000 2.130 17 E HA 0.148 4.139 4.350 -0.598 0.000 0.284 17 E C -1.041 174.836 176.600 -1.205 0.000 1.018 17 E CA -1.962 53.946 56.400 -0.820 0.000 0.817 17 E CB 0.976 30.427 29.700 -0.414 0.000 1.078 17 E HN 0.263 8.178 8.360 -0.743 0.000 0.396 18 S N 4.428 119.612 115.700 -0.859 0.000 2.599 18 S HA -0.230 3.940 4.470 -0.498 0.000 0.303 18 S C 0.373 174.794 174.600 -0.298 0.000 1.267 18 S CA 1.308 59.206 58.200 -0.503 0.000 1.055 18 S CB 0.396 63.479 63.200 -0.194 0.000 0.790 18 S HN 0.438 8.375 8.310 -0.621 0.000 0.500 19 R N 3.763 124.221 120.500 -0.069 0.000 2.254 19 R HA 0.234 4.530 4.340 -0.073 0.000 0.193 19 R C 0.205 176.481 176.300 -0.039 0.000 0.929 19 R CA 0.729 56.814 56.100 -0.025 0.000 1.038 19 R CB 1.013 31.365 30.300 0.086 0.000 1.009 19 R HN 0.542 8.880 8.270 0.113 0.000 0.512 20 T N -2.474 112.066 114.554 -0.024 0.000 2.669 20 T HA 0.219 4.546 4.350 -0.040 0.000 0.283 20 T C -0.736 173.962 174.700 -0.004 0.000 1.019 20 T CA -1.790 60.291 62.100 -0.031 0.000 1.039 20 T CB 1.613 70.446 68.868 -0.058 0.000 1.374 20 T HN -0.710 7.665 8.240 0.017 -0.125 0.523 21 E N 0.086 120.286 120.200 -0.000 0.000 2.320 21 E HA 0.071 4.424 4.350 0.005 0.000 0.189 21 E C -0.331 176.292 176.600 0.038 0.000 1.100 21 E CA 0.260 56.667 56.400 0.011 0.000 1.009 21 E CB -0.291 29.411 29.700 0.002 0.000 1.145 21 E HN 0.396 8.750 8.360 -0.009 0.000 0.454 22 T N -1.928 112.671 114.554 0.075 0.000 2.966 22 T HA 0.271 4.672 4.350 0.085 0.000 0.254 22 T C -0.548 174.266 174.700 0.191 0.000 0.961 22 T CA 0.458 62.643 62.100 0.143 0.000 0.915 22 T CB 1.767 70.781 68.868 0.244 0.000 1.186 22 T HN -0.363 7.804 8.240 0.068 0.114 0.505 23 D N 2.638 123.169 120.400 0.219 0.000 2.326 23 D HA 0.268 5.221 4.640 0.342 -0.108 0.251 23 D C -1.376 175.052 176.300 0.213 0.000 1.023 23 D CA -0.184 54.013 54.000 0.327 0.000 0.966 23 D CB 1.657 42.791 40.800 0.557 0.000 1.156 23 D HN -0.700 7.768 8.370 0.163 0.000 0.494 24 L N 0.429 121.801 121.223 0.247 0.000 2.329 24 L HA 0.289 4.671 4.340 0.070 0.000 0.279 24 L C -0.748 176.194 176.870 0.120 0.000 1.014 24 L CA -0.982 53.946 54.840 0.146 0.000 0.814 24 L CB 2.363 44.508 42.059 0.144 0.000 1.257 24 L HN -0.265 8.101 8.230 0.338 0.067 0.424 25 S N 3.039 118.701 115.700 -0.063 0.000 2.528 25 S HA 0.156 4.412 4.470 -0.551 -0.117 0.277 25 S C -0.628 173.920 174.600 -0.086 0.000 1.297 25 S CA 0.192 58.223 58.200 -0.281 0.000 1.052 25 S CB 0.661 63.681 63.200 -0.301 0.000 0.917 25 S HN 0.087 8.363 8.310 -0.057 0.000 0.492 26 F N 0.854 120.899 119.950 0.159 0.000 2.661 26 F HA 0.813 5.503 4.527 0.086 -0.111 0.347 26 F C -0.722 175.158 175.800 0.133 0.000 1.086 26 F CA -2.841 55.238 58.000 0.132 0.000 1.016 26 F CB 1.833 40.921 39.000 0.148 0.000 1.368 26 F HN -0.256 7.398 8.300 -1.077 0.000 0.505 27 K N -2.188 118.483 120.400 0.452 0.000 2.313 27 K HA 0.308 4.935 4.320 0.291 -0.133 0.235 27 K C -1.228 175.551 176.600 0.299 0.000 1.035 27 K CA -2.181 54.289 56.287 0.306 0.000 0.868 27 K CB 3.103 35.705 32.500 0.171 0.000 1.232 27 K HN 0.119 8.859 8.250 0.409 -0.245 0.459 28 K N 2.177 122.706 120.400 0.215 0.000 2.349 28 K HA -0.178 4.491 4.320 0.113 -0.281 0.289 28 K C 1.115 177.752 176.600 0.062 0.000 1.064 28 K CA 0.908 57.274 56.287 0.132 0.000 0.947 28 K CB -0.555 32.028 32.500 0.138 0.000 1.007 28 K HN -0.051 8.694 8.250 0.197 -0.376 0.478 29 G N 6.510 115.313 108.800 0.006 0.000 2.176 29 G HA2 -0.459 3.479 3.960 -0.037 0.000 0.232 29 G HA3 -0.459 3.505 3.960 0.006 0.000 0.232 29 G C -1.678 173.223 174.900 0.001 0.000 0.986 29 G CA -0.277 44.818 45.100 -0.008 0.000 0.643 29 G HN 0.359 8.630 8.290 -0.031 0.000 0.522 30 E N 1.528 121.742 120.200 0.023 0.000 2.316 30 E HA -0.033 4.337 4.350 0.032 0.000 0.275 30 E C -0.293 176.300 176.600 -0.012 0.000 1.029 30 E CA -0.370 56.049 56.400 0.031 0.000 0.871 30 E CB 1.076 30.835 29.700 0.097 0.000 1.022 30 E HN -0.616 7.702 8.360 0.047 0.070 0.418 31 R N 3.392 123.892 120.500 0.001 0.000 2.490 31 R HA 0.287 4.803 4.340 -0.004 -0.178 0.280 31 R C -0.374 175.929 176.300 0.005 0.000 1.077 31 R CA 0.398 56.500 56.100 0.003 0.000 1.065 31 R CB 1.064 31.375 30.300 0.018 0.000 1.003 31 R HN 0.315 8.592 8.270 0.011 0.000 0.470 32 L N 1.232 122.468 121.223 0.022 0.000 2.441 32 L HA 0.255 4.603 4.340 0.013 0.000 0.270 32 L C -1.264 175.646 176.870 0.066 0.000 0.973 32 L CA -0.548 54.304 54.840 0.020 0.000 0.842 32 L CB 3.046 45.077 42.059 -0.047 0.000 1.239 32 L HN -0.157 8.106 8.230 0.055 0.000 0.406 33 Q N 4.850 124.697 119.800 0.077 0.000 2.409 33 Q HA -0.062 4.337 4.340 0.099 0.000 0.240 33 Q C -0.072 175.956 176.000 0.045 0.000 1.226 33 Q CA -0.343 55.517 55.803 0.095 0.000 0.895 33 Q CB -0.176 28.654 28.738 0.154 0.000 1.491 33 Q HN -0.077 8.233 8.270 0.067 0.000 0.509 34 I N 5.112 125.647 120.570 -0.058 0.000 3.058 34 I HA -0.492 3.621 4.170 -0.094 0.000 0.299 34 I C -0.451 175.618 176.117 -0.080 0.000 1.238 34 I CA 2.104 63.299 61.300 -0.176 0.000 1.423 34 I CB -0.661 36.967 38.000 -0.620 0.000 1.330 34 I HN 0.050 8.235 8.210 -0.042 0.000 0.589 35 V N 5.297 125.188 119.914 -0.037 0.000 3.668 35 V HA 0.115 4.219 4.120 -0.027 0.000 0.199 35 V C -0.683 175.392 176.094 -0.030 0.000 1.241 35 V CA 0.408 62.701 62.300 -0.012 0.000 1.308 35 V CB 1.644 33.490 31.823 0.038 0.000 1.411 35 V HN 0.197 8.386 8.190 -0.001 0.000 0.535 36 N N 1.754 120.473 118.700 0.033 0.000 2.443 36 N HA 0.159 4.866 4.740 -0.054 0.000 0.269 36 N C -1.964 173.519 175.510 -0.046 0.000 0.985 36 N CA -0.734 52.321 53.050 0.009 0.000 0.921 36 N CB 1.456 40.004 38.487 0.102 0.000 1.195 36 N HN -0.511 7.936 8.380 0.112 0.000 0.492 37 N N 2.123 120.635 118.700 -0.313 0.000 2.535 37 N HA 0.103 4.270 4.740 -0.955 0.000 0.294 37 N C -1.116 174.127 175.510 -0.446 0.000 1.408 37 N CA -0.163 52.369 53.050 -0.863 0.000 0.927 37 N CB 0.660 38.218 38.487 -1.547 0.000 1.276 37 N HN 0.392 8.604 8.380 -0.280 0.000 0.505 38 T N -1.197 113.288 114.554 -0.116 0.000 3.016 38 T HA 0.105 4.430 4.350 -0.041 0.000 0.271 38 T C 0.476 175.216 174.700 0.067 0.000 0.968 38 T CA 0.171 62.255 62.100 -0.027 0.000 0.891 38 T CB 0.138 68.984 68.868 -0.038 0.000 1.149 38 T HN -0.400 7.752 8.240 -0.042 0.063 0.524 39 E N 1.771 122.045 120.200 0.124 0.000 2.204 39 E HA -0.129 4.263 4.350 0.069 0.000 0.194 39 E C -0.051 176.638 176.600 0.148 0.000 0.989 39 E CA 1.017 57.486 56.400 0.115 0.000 0.824 39 E CB 0.280 30.038 29.700 0.098 0.000 0.756 39 E HN 0.178 8.627 8.360 0.147 0.000 0.477 40 G N -2.512 106.437 108.800 0.248 0.000 2.451 40 G HA2 -0.103 3.974 3.960 0.196 0.000 0.083 40 G HA3 -0.103 3.973 3.960 0.194 0.000 0.083 40 G C -1.078 174.024 174.900 0.337 0.000 1.107 40 G CA -0.406 44.839 45.100 0.241 0.000 1.117 40 G HN -0.393 8.074 8.290 0.336 0.025 0.454 41 D N 2.912 123.451 120.400 0.232 0.000 2.328 41 D HA 0.137 4.775 4.640 -0.003 0.000 0.221 41 D C -1.613 174.422 176.300 -0.442 0.000 1.072 41 D CA 0.975 54.958 54.000 -0.028 0.000 0.850 41 D CB 0.847 41.625 40.800 -0.036 0.000 0.922 41 D HN 0.221 8.749 8.370 0.264 0.000 0.516 42 W N -1.877 119.302 121.300 -0.202 0.000 2.619 42 W HA 0.309 4.881 4.660 -0.458 -0.187 0.327 42 W C -0.666 175.869 176.519 0.028 0.000 1.027 42 W CA -1.183 56.002 57.345 -0.267 0.000 1.233 42 W CB 2.416 31.760 29.460 -0.193 0.000 1.370 42 W HN -0.652 7.641 8.180 0.324 0.082 0.453 43 W N 1.874 123.272 121.300 0.162 0.000 2.647 43 W HA 0.397 5.279 4.660 0.148 -0.133 0.353 43 W C -1.236 175.481 176.519 0.330 0.000 1.080 43 W CA -3.623 53.812 57.345 0.151 0.000 1.208 43 W CB 1.925 31.367 29.460 -0.030 0.000 1.396 43 W HN 0.536 8.560 8.180 -0.261 0.000 0.573 44 L N 1.031 122.590 121.223 0.560 0.000 2.261 44 L HA 0.137 4.718 4.340 0.403 0.000 0.289 44 L C -2.283 174.703 176.870 0.192 0.000 1.059 44 L CA -1.033 54.026 54.840 0.366 0.000 0.816 44 L CB 0.876 43.064 42.059 0.215 0.000 1.191 44 L HN -0.045 8.463 8.230 0.464 0.000 0.431 45 A N 6.132 129.052 122.820 0.168 0.000 2.325 45 A HA 0.396 4.930 4.320 0.098 -0.156 0.333 45 A C -2.235 175.431 177.584 0.137 0.000 1.155 45 A CA -2.068 50.044 52.037 0.126 0.000 0.814 45 A CB 3.027 22.096 19.000 0.115 0.000 1.206 45 A HN 0.079 8.344 8.150 0.192 0.000 0.482 46 H N 3.446 122.536 119.070 0.034 0.000 2.587 46 H HA 0.558 5.261 4.556 0.026 -0.131 0.325 46 H C -0.224 175.130 175.328 0.044 0.000 1.012 46 H CA -1.844 54.221 56.048 0.029 0.000 1.213 46 H CB 1.757 31.526 29.762 0.012 0.000 1.431 46 H HN 0.096 8.362 8.280 0.172 0.117 0.492 47 S N 8.272 123.677 115.700 -0.492 0.000 2.531 47 S HA 0.132 4.504 4.470 -0.164 0.000 0.279 47 S C -0.299 173.981 174.600 -0.533 0.000 1.305 47 S CA 0.314 58.307 58.200 -0.344 0.000 1.058 47 S CB 0.834 63.936 63.200 -0.163 0.000 0.899 47 S HN -0.012 8.073 8.310 -0.374 0.000 0.493 48 L N 4.238 125.333 121.223 -0.214 0.000 2.416 48 L HA 0.050 4.356 4.340 -0.057 0.000 0.216 48 L C 1.570 178.416 176.870 -0.040 0.000 1.098 48 L CA 1.778 56.572 54.840 -0.077 0.000 0.840 48 L CB 0.052 42.126 42.059 0.026 0.000 0.981 48 L HN 0.467 8.629 8.230 -0.114 0.000 0.462 49 T N -0.434 114.094 114.554 -0.044 0.000 2.643 49 T HA -0.309 4.041 4.350 0.000 0.000 0.264 49 T C 1.276 175.967 174.700 -0.015 0.000 1.045 49 T CA 3.421 65.512 62.100 -0.014 0.000 1.155 49 T CB -0.372 68.493 68.868 -0.004 0.000 0.863 49 T HN 0.096 8.301 8.240 -0.057 0.000 0.420 50 T N -3.388 111.146 114.554 -0.034 0.000 3.033 50 T HA 0.064 4.413 4.350 -0.000 0.000 0.248 50 T C 0.688 175.381 174.700 -0.012 0.000 1.040 50 T CA 0.081 62.171 62.100 -0.017 0.000 1.133 50 T CB 0.471 69.330 68.868 -0.015 0.000 0.895 50 T HN -0.491 7.715 8.240 -0.057 0.000 0.465 51 G N 2.490 111.246 108.800 -0.073 0.000 2.215 51 G HA2 -0.330 3.725 3.960 -0.043 0.000 0.198 51 G HA3 -0.330 3.703 3.960 0.120 0.000 0.198 51 G C -1.453 173.513 174.900 0.110 0.000 1.047 51 G CA -0.262 44.858 45.100 0.032 0.000 0.747 51 G HN -0.462 7.731 8.290 -0.160 0.000 0.495 52 Q N -1.243 118.523 119.800 -0.057 0.000 2.297 52 Q HA 0.227 4.631 4.340 0.107 0.000 0.269 52 Q C -1.620 174.428 176.000 0.081 0.000 1.051 52 Q CA -1.456 54.374 55.803 0.045 0.000 0.869 52 Q CB 2.810 31.555 28.738 0.011 0.000 1.346 52 Q HN -0.165 7.986 8.270 -0.198 0.000 0.457 53 T N 0.977 115.598 114.554 0.111 0.000 2.918 53 T HA 0.437 4.995 4.350 0.153 -0.117 0.286 53 T C -0.707 173.994 174.700 0.001 0.000 1.026 53 T CA -1.276 60.879 62.100 0.092 0.000 1.031 53 T CB 1.564 70.462 68.868 0.050 0.000 1.046 53 T HN 0.047 8.334 8.240 0.078 0.000 0.479 54 G N 1.212 109.996 108.800 -0.028 0.000 2.405 54 G HA2 0.154 4.215 3.960 -0.110 0.000 0.312 54 G HA3 0.154 4.230 3.960 0.078 -0.070 0.312 54 G C -1.671 173.267 174.900 0.064 0.000 1.579 54 G CA 0.317 45.409 45.100 -0.014 0.000 0.933 54 G HN -0.191 8.091 8.290 -0.014 0.000 0.628 55 Y N 3.973 124.409 120.300 0.227 0.000 2.341 55 Y HA 0.103 4.953 4.550 0.252 -0.149 0.357 55 Y C 0.242 176.355 175.900 0.354 0.000 1.261 55 Y CA 1.813 60.086 58.100 0.287 0.000 1.547 55 Y CB 1.194 39.837 38.460 0.304 0.000 1.363 55 Y HN -0.103 8.095 8.280 -0.137 0.000 0.692 56 I N -10.184 110.682 120.570 0.493 0.000 2.828 56 I HA 0.467 4.731 4.170 0.157 0.000 0.295 56 I C -2.769 173.031 176.117 -0.529 0.000 1.459 56 I CA -2.941 58.447 61.300 0.148 0.000 1.015 56 I CB 3.103 41.272 38.000 0.283 0.000 1.345 56 I HN 0.268 8.799 8.210 0.536 0.000 0.449 57 P HA 0.462 3.385 4.420 -2.496 0.000 0.282 57 P C 0.604 177.310 177.300 -0.990 0.000 1.262 57 P CA -1.065 61.002 63.100 -1.721 0.000 0.773 57 P CB 0.407 31.067 31.700 -1.734 0.000 0.879 58 S N 4.942 119.947 115.700 -1.158 0.000 2.447 58 S HA -0.348 3.433 4.470 -1.149 0.000 0.233 58 S C 1.554 175.874 174.600 -0.467 0.000 1.006 58 S CA 3.227 60.782 58.200 -1.075 0.000 0.957 58 S CB -0.303 62.033 63.200 -1.440 0.000 0.773 58 S HN 0.421 7.928 8.310 -1.337 0.000 0.507 59 N N 0.129 118.633 118.700 -0.326 0.000 2.459 59 N HA -0.167 4.539 4.740 -0.056 0.000 0.181 59 N C -0.135 175.456 175.510 0.134 0.000 1.046 59 N CA 1.737 54.759 53.050 -0.047 0.000 0.904 59 N CB -1.213 37.289 38.487 0.025 0.000 0.964 59 N HN 0.271 8.333 8.380 -0.475 0.033 0.444 60 Y N -2.698 117.527 120.300 -0.124 0.000 2.458 60 Y HA 0.061 4.750 4.550 0.231 0.000 0.256 60 Y C -1.552 174.240 175.900 -0.180 0.000 1.159 60 Y CA -0.163 57.977 58.100 0.066 0.000 1.261 60 Y CB 1.010 39.667 38.460 0.328 0.000 1.119 60 Y HN -0.576 7.554 8.280 0.020 0.162 0.524 61 V N -1.621 118.203 119.914 -0.149 0.000 3.113 61 V HA 0.782 4.976 4.120 -0.294 -0.249 0.316 61 V C -2.073 173.971 176.094 -0.083 0.000 1.125 61 V CA -3.970 58.210 62.300 -0.200 0.000 1.026 61 V CB 4.218 35.935 31.823 -0.177 0.000 1.080 61 V HN -0.848 7.070 8.190 -0.147 0.184 0.444 62 A N 1.230 124.030 122.820 -0.034 0.000 2.547 62 A HA 0.531 4.862 4.320 0.019 0.000 0.297 62 A C -3.268 174.131 177.584 -0.308 0.000 1.056 62 A CA -2.302 49.689 52.037 -0.078 0.000 0.688 62 A CB 1.967 20.874 19.000 -0.155 0.000 1.282 62 A HN 0.205 8.332 8.150 -0.039 0.000 0.400 63 P HA 0.240 3.320 4.420 -2.234 0.000 0.279 63 P C -1.435 175.533 177.300 -0.552 0.000 1.318 63 P CA -0.704 61.745 63.100 -1.085 0.000 0.819 63 P CB -0.400 30.872 31.700 -0.714 0.000 0.927 64 S N 0.000 115.407 115.700 -0.489 0.000 0.000 64 S HA 0.000 4.342 4.470 -0.213 0.000 0.000 64 S CA 0.000 58.045 58.200 -0.258 0.000 0.000 64 S CB 0.000 63.089 63.200 -0.186 0.000 0.000 64 S HN 0.000 7.942 8.310 -0.613 0.000 0.000