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 1qwe_1_A 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 4.452 4.350 0.170 0.000 0.228 9 T C 0.000 174.940 174.700 0.401 0.000 1.109 9 T CA 0.000 62.235 62.100 0.225 0.000 1.349 9 T CB 0.000 68.942 68.868 0.122 0.000 0.612 10 F N 4.729 124.676 119.950 -0.006 0.000 2.461 10 F HA 0.414 4.928 4.527 -0.021 0.000 0.332 10 F C -1.187 174.570 175.800 -0.072 0.000 1.073 10 F CA -2.458 55.528 58.000 -0.023 0.000 1.017 10 F CB 3.176 42.185 39.000 0.016 0.000 1.301 10 F HN 0.090 8.620 8.300 0.383 0.000 0.492 11 V N -0.842 119.068 119.914 -0.007 0.000 2.623 11 V HA 0.251 4.466 4.120 -0.089 -0.149 0.304 11 V C -1.545 174.399 176.094 -0.249 0.000 1.054 11 V CA -1.037 61.194 62.300 -0.115 0.000 0.882 11 V CB 3.364 35.117 31.823 -0.115 0.000 1.002 11 V HN -0.028 8.115 8.190 -0.079 0.000 0.424 12 A N 7.254 129.837 122.820 -0.395 0.000 2.475 12 A HA 0.282 4.269 4.320 -0.711 -0.094 0.293 12 A C 0.302 177.662 177.584 -0.373 0.000 1.252 12 A CA -0.427 51.212 52.037 -0.663 0.000 0.920 12 A CB -0.526 17.656 19.000 -1.363 0.000 1.125 12 A HN 0.227 8.174 8.150 -0.338 0.000 0.528 13 L N 4.949 125.890 121.223 -0.469 0.000 2.042 13 L HA -0.301 3.924 4.340 -0.191 0.000 0.210 13 L C 0.088 176.886 176.870 -0.120 0.000 1.076 13 L CA 2.690 57.285 54.840 -0.408 0.000 0.749 13 L CB 0.221 41.828 42.059 -0.754 0.000 0.893 13 L HN 0.278 8.180 8.230 -0.548 0.000 0.432 14 Y N -4.349 115.912 120.300 -0.066 0.000 2.587 14 Y HA 0.150 4.664 4.550 -0.059 0.000 0.337 14 Y C -1.286 174.771 175.900 0.262 0.000 1.065 14 Y CA -3.721 54.342 58.100 -0.062 0.000 1.126 14 Y CB 1.288 39.464 38.460 -0.472 0.000 1.279 14 Y HN -0.613 7.229 8.280 -0.719 0.007 0.489 15 D N -0.742 119.894 120.400 0.394 0.000 2.348 15 D HA -0.114 4.826 4.640 0.598 0.059 0.253 15 D C -1.618 174.924 176.300 0.404 0.000 1.161 15 D CA 0.456 54.707 54.000 0.419 0.000 0.876 15 D CB -0.091 40.837 40.800 0.213 0.000 1.160 15 D HN 0.057 8.590 8.370 0.272 0.000 0.459 16 Y N 4.084 124.299 120.300 -0.141 0.000 2.331 16 Y HA 0.148 4.742 4.550 0.074 0.000 0.338 16 Y C -1.650 174.040 175.900 -0.349 0.000 0.992 16 Y CA -1.646 56.193 58.100 -0.436 0.000 1.121 16 Y CB 2.592 40.146 38.460 -1.511 0.000 1.184 16 Y HN -0.065 8.045 8.280 -0.096 0.113 0.469 17 E N 7.604 127.408 120.200 -0.661 0.000 1.993 17 E HA 0.190 4.240 4.350 -0.501 0.000 0.271 17 E C -0.855 175.168 176.600 -0.962 0.000 1.008 17 E CA -1.419 54.612 56.400 -0.616 0.000 0.814 17 E CB 0.427 29.988 29.700 -0.232 0.000 1.098 17 E HN 0.252 8.486 8.360 -0.209 0.000 0.407 18 S N 4.320 119.431 115.700 -0.981 0.000 2.563 18 S HA -0.209 3.839 4.470 -0.702 0.000 0.294 18 S C 0.419 174.863 174.600 -0.259 0.000 1.279 18 S CA 1.212 59.056 58.200 -0.592 0.000 1.069 18 S CB 0.688 63.732 63.200 -0.260 0.000 0.828 18 S HN 0.031 7.853 8.310 -0.814 0.000 0.497 19 R N 4.684 125.121 120.500 -0.106 0.000 2.290 19 R HA 0.141 4.435 4.340 -0.077 0.000 0.197 19 R C -0.522 175.756 176.300 -0.038 0.000 0.913 19 R CA 0.871 56.936 56.100 -0.059 0.000 1.040 19 R CB 0.735 31.022 30.300 -0.022 0.000 0.992 19 R HN 0.494 8.756 8.270 -0.014 0.000 0.500 20 T N -3.073 111.470 114.554 -0.019 0.000 2.804 20 T HA 0.188 4.529 4.350 -0.015 0.000 0.290 20 T C -0.360 174.342 174.700 0.004 0.000 1.099 20 T CA -2.463 59.634 62.100 -0.005 0.000 1.011 20 T CB 2.022 70.895 68.868 0.008 0.000 1.291 20 T HN -0.922 7.270 8.240 -0.005 0.045 0.523 21 E N -0.996 119.208 120.200 0.005 0.000 2.481 21 E HA -0.054 4.291 4.350 -0.009 0.000 0.195 21 E C 0.059 176.663 176.600 0.006 0.000 1.047 21 E CA 1.008 57.407 56.400 -0.000 0.000 0.867 21 E CB 0.244 29.942 29.700 -0.004 0.000 0.858 21 E HN 0.355 8.718 8.360 0.005 0.000 0.513 22 T N -3.929 110.648 114.554 0.040 0.000 3.144 22 T HA 0.081 4.402 4.350 -0.048 0.000 0.249 22 T C -1.036 173.685 174.700 0.035 0.000 1.089 22 T CA -0.054 62.067 62.100 0.035 0.000 0.989 22 T CB -0.337 68.641 68.868 0.183 0.000 0.992 22 T HN -0.264 7.944 8.240 0.054 0.065 0.540 23 D N 0.960 121.419 120.400 0.098 0.000 2.581 23 D HA 0.306 5.093 4.640 0.191 -0.033 0.232 23 D C -1.953 174.420 176.300 0.121 0.000 1.143 23 D CA -0.373 53.751 54.000 0.207 0.000 0.881 23 D CB 3.581 44.626 40.800 0.409 0.000 1.500 23 D HN -0.756 7.568 8.370 0.068 0.087 0.458 24 L N 0.684 122.011 121.223 0.173 0.000 2.341 24 L HA 0.294 4.645 4.340 0.018 0.000 0.278 24 L C -0.931 175.956 176.870 0.029 0.000 1.005 24 L CA -0.934 53.958 54.840 0.085 0.000 0.818 24 L CB 2.540 44.665 42.059 0.109 0.000 1.259 24 L HN -0.198 8.129 8.230 0.286 0.075 0.418 25 S N 2.909 118.527 115.700 -0.137 0.000 2.523 25 S HA 0.156 4.314 4.470 -0.689 -0.100 0.275 25 S C -0.927 173.597 174.600 -0.128 0.000 1.281 25 S CA 0.155 58.144 58.200 -0.352 0.000 1.050 25 S CB 0.541 63.545 63.200 -0.326 0.000 0.937 25 S HN 0.083 8.330 8.310 -0.105 0.000 0.492 26 F N 1.269 121.301 119.950 0.137 0.000 2.712 26 F HA 0.792 5.503 4.527 0.075 -0.138 0.367 26 F C -1.032 174.835 175.800 0.112 0.000 1.132 26 F CA -2.835 55.236 58.000 0.118 0.000 1.066 26 F CB 2.377 41.460 39.000 0.140 0.000 1.416 26 F HN 0.038 7.698 8.300 -1.067 0.000 0.515 27 K N -2.550 118.138 120.400 0.479 0.000 2.349 27 K HA 0.319 4.926 4.320 0.312 -0.100 0.243 27 K C -1.548 175.205 176.600 0.254 0.000 1.058 27 K CA -2.106 54.366 56.287 0.308 0.000 0.871 27 K CB 3.927 36.526 32.500 0.165 0.000 1.337 27 K HN -0.010 8.661 8.250 0.417 -0.171 0.469 28 K N 1.932 122.435 120.400 0.173 0.000 2.338 28 K HA -0.244 4.448 4.320 0.093 -0.316 0.290 28 K C 1.099 177.731 176.600 0.054 0.000 1.069 28 K CA 0.993 57.345 56.287 0.108 0.000 0.941 28 K CB -0.767 31.798 32.500 0.109 0.000 1.023 28 K HN -0.039 8.646 8.250 0.159 -0.339 0.477 29 G N 6.515 115.320 108.800 0.009 0.000 2.184 29 G HA2 -0.393 3.554 3.960 -0.022 0.000 0.206 29 G HA3 -0.393 3.575 3.960 0.013 0.000 0.206 29 G C -1.381 173.519 174.900 0.000 0.000 0.995 29 G CA -0.484 44.614 45.100 -0.002 0.000 0.651 29 G HN 0.412 8.686 8.290 -0.027 0.000 0.511 30 E N 1.814 122.018 120.200 0.007 0.000 2.289 30 E HA 0.031 4.401 4.350 0.033 0.000 0.278 30 E C -0.657 175.932 176.600 -0.020 0.000 1.032 30 E CA -0.632 55.782 56.400 0.024 0.000 0.854 30 E CB 0.971 30.729 29.700 0.097 0.000 1.046 30 E HN -0.541 7.773 8.360 0.014 0.055 0.409 31 R N 3.961 124.464 120.500 0.005 0.000 2.390 31 R HA 0.225 4.712 4.340 -0.002 -0.148 0.291 31 R C -0.753 175.564 176.300 0.029 0.000 1.070 31 R CA 0.052 56.159 56.100 0.012 0.000 1.014 31 R CB 1.111 31.428 30.300 0.028 0.000 1.007 31 R HN 0.382 8.663 8.270 0.019 0.000 0.466 32 L N 2.421 123.671 121.223 0.045 0.000 2.409 32 L HA 0.278 4.657 4.340 0.065 0.000 0.272 32 L C -1.668 175.260 176.870 0.098 0.000 0.980 32 L CA -0.599 54.282 54.840 0.069 0.000 0.826 32 L CB 3.411 45.502 42.059 0.052 0.000 1.268 32 L HN 0.034 8.300 8.230 0.059 0.000 0.407 33 Q N 4.574 124.439 119.800 0.108 0.000 2.348 33 Q HA 0.015 4.400 4.340 0.074 0.000 0.251 33 Q C -0.324 175.695 176.000 0.032 0.000 1.113 33 Q CA -0.681 55.176 55.803 0.090 0.000 0.902 33 Q CB 0.448 29.274 28.738 0.146 0.000 1.333 33 Q HN -0.101 8.241 8.270 0.119 0.000 0.457 34 I N 6.816 127.320 120.570 -0.110 0.000 3.003 34 I HA -0.430 3.695 4.170 -0.075 0.000 0.294 34 I C -0.534 175.509 176.117 -0.123 0.000 1.237 34 I CA 1.496 62.667 61.300 -0.214 0.000 1.417 34 I CB -0.694 36.873 38.000 -0.722 0.000 1.340 34 I HN 0.115 8.239 8.210 -0.142 0.000 0.594 35 V N 5.081 124.961 119.914 -0.056 0.000 3.927 35 V HA 0.136 4.223 4.120 -0.055 0.000 0.190 35 V C -0.510 175.552 176.094 -0.054 0.000 1.201 35 V CA 0.529 62.811 62.300 -0.030 0.000 1.324 35 V CB 1.326 33.174 31.823 0.041 0.000 1.545 35 V HN 0.197 8.386 8.190 -0.003 0.000 0.534 36 N N 1.675 120.385 118.700 0.018 0.000 2.476 36 N HA 0.139 4.838 4.740 -0.067 0.000 0.257 36 N C -1.618 173.861 175.510 -0.051 0.000 0.970 36 N CA -0.651 52.396 53.050 -0.005 0.000 0.938 36 N CB 0.976 39.514 38.487 0.085 0.000 1.144 36 N HN -0.467 7.974 8.380 0.102 0.000 0.500 37 N N 2.585 121.097 118.700 -0.312 0.000 2.599 37 N HA 0.168 4.455 4.740 -0.754 0.000 0.309 37 N C -1.148 174.090 175.510 -0.453 0.000 1.743 37 N CA 0.066 52.617 53.050 -0.832 0.000 0.918 37 N CB 0.405 37.899 38.487 -1.654 0.000 1.339 37 N HN 0.365 8.572 8.380 -0.289 0.000 0.493 38 T N -2.592 111.885 114.554 -0.129 0.000 3.209 38 T HA 0.112 4.427 4.350 -0.058 0.000 0.295 38 T C 0.125 174.853 174.700 0.047 0.000 0.977 38 T CA 0.289 62.362 62.100 -0.045 0.000 0.922 38 T CB 0.163 68.997 68.868 -0.056 0.000 1.152 38 T HN -0.406 7.804 8.240 -0.050 0.000 0.527 39 E N 0.448 120.718 120.200 0.115 0.000 2.045 39 E HA 0.119 4.511 4.350 0.070 0.000 0.190 39 E C 0.215 176.900 176.600 0.141 0.000 0.968 39 E CA 0.986 57.453 56.400 0.112 0.000 0.813 39 E CB 0.922 30.687 29.700 0.109 0.000 0.780 39 E HN 0.347 8.803 8.360 0.159 0.000 0.455 40 G N -1.560 107.381 108.800 0.234 0.000 3.159 40 G HA2 0.114 4.179 3.960 0.175 0.000 0.150 40 G HA3 0.114 4.171 3.960 0.161 0.000 0.150 40 G C -1.977 173.103 174.900 0.300 0.000 1.193 40 G CA 0.498 45.726 45.100 0.214 0.000 1.177 40 G HN -0.509 7.982 8.290 0.334 0.000 0.635 41 D N -0.155 120.354 120.400 0.183 0.000 2.348 41 D HA 0.093 4.730 4.640 -0.006 0.000 0.211 41 D C -0.894 175.097 176.300 -0.515 0.000 0.998 41 D CA 1.424 55.387 54.000 -0.062 0.000 0.873 41 D CB 0.915 41.679 40.800 -0.060 0.000 0.925 41 D HN 0.037 8.529 8.370 0.203 0.000 0.524 42 W N -1.806 119.277 121.300 -0.360 0.000 2.469 42 W HA 0.229 4.655 4.660 -0.635 -0.147 0.320 42 W C -0.851 175.576 176.519 -0.155 0.000 1.086 42 W CA -0.381 56.707 57.345 -0.428 0.000 1.211 42 W CB 1.749 31.044 29.460 -0.276 0.000 1.298 42 W HN -0.664 7.644 8.180 0.285 0.043 0.525 43 W N -0.111 121.287 121.300 0.165 0.000 2.820 43 W HA 0.554 5.398 4.660 0.130 -0.107 0.350 43 W C -1.543 175.151 176.519 0.292 0.000 1.116 43 W CA -3.191 54.240 57.345 0.144 0.000 1.146 43 W CB 2.724 32.190 29.460 0.010 0.000 1.433 43 W HN 0.764 8.852 8.180 -0.153 0.000 0.561 44 L N 0.942 122.481 121.223 0.526 0.000 2.260 44 L HA 0.150 4.814 4.340 0.540 0.000 0.289 44 L C -2.280 174.742 176.870 0.253 0.000 1.057 44 L CA -1.087 54.009 54.840 0.427 0.000 0.811 44 L CB 0.926 43.176 42.059 0.318 0.000 1.184 44 L HN -0.051 8.440 8.230 0.436 0.000 0.429 45 A N 6.150 129.113 122.820 0.237 0.000 2.311 45 A HA 0.415 4.975 4.320 0.150 -0.150 0.334 45 A C -2.217 175.475 177.584 0.180 0.000 1.139 45 A CA -2.086 50.064 52.037 0.189 0.000 0.830 45 A CB 3.069 22.198 19.000 0.215 0.000 1.234 45 A HN 0.036 8.346 8.150 0.267 0.000 0.483 46 H N 2.203 121.312 119.070 0.066 0.000 2.708 46 H HA 0.569 5.309 4.556 0.045 -0.157 0.320 46 H C 0.018 175.382 175.328 0.060 0.000 0.991 46 H CA -1.949 54.128 56.048 0.048 0.000 1.243 46 H CB 1.787 31.563 29.762 0.024 0.000 1.446 46 H HN 0.132 8.425 8.280 0.204 0.110 0.502 47 S N 8.376 123.826 115.700 -0.417 0.000 2.516 47 S HA 0.055 4.465 4.470 -0.101 0.000 0.282 47 S C -0.181 174.156 174.600 -0.439 0.000 1.286 47 S CA 1.542 59.574 58.200 -0.280 0.000 1.066 47 S CB 0.750 63.861 63.200 -0.148 0.000 0.884 47 S HN 0.054 8.164 8.310 -0.332 0.000 0.491 48 L N 4.252 125.392 121.223 -0.138 0.000 2.446 48 L HA 0.066 4.422 4.340 0.026 0.000 0.219 48 L C 1.673 178.537 176.870 -0.011 0.000 1.116 48 L CA 1.672 56.503 54.840 -0.015 0.000 0.844 48 L CB 0.113 42.215 42.059 0.072 0.000 0.970 48 L HN 0.445 8.643 8.230 -0.054 0.000 0.457 49 T N -0.640 113.898 114.554 -0.027 0.000 2.674 49 T HA -0.279 4.077 4.350 0.009 0.000 0.265 49 T C 1.137 175.831 174.700 -0.010 0.000 1.039 49 T CA 3.446 65.542 62.100 -0.005 0.000 1.150 49 T CB -0.353 68.516 68.868 0.001 0.000 0.864 49 T HN 0.139 8.315 8.240 -0.041 0.040 0.427 50 T N -2.449 112.084 114.554 -0.034 0.000 3.034 50 T HA 0.141 4.489 4.350 -0.003 0.000 0.248 50 T C 0.210 174.897 174.700 -0.022 0.000 1.040 50 T CA 0.135 62.223 62.100 -0.021 0.000 1.107 50 T CB 0.689 69.544 68.868 -0.023 0.000 0.932 50 T HN -0.510 7.694 8.240 -0.060 0.000 0.474 51 G N 2.838 111.579 108.800 -0.097 0.000 2.683 51 G HA2 -0.322 3.647 3.960 -0.204 0.000 0.234 51 G HA3 -0.322 3.704 3.960 0.111 0.000 0.234 51 G C -1.582 173.316 174.900 -0.004 0.000 1.135 51 G CA -0.332 44.746 45.100 -0.037 0.000 0.975 51 G HN -0.496 7.689 8.290 -0.174 0.000 0.511 52 Q N -1.197 118.484 119.800 -0.198 0.000 2.423 52 Q HA 0.303 4.677 4.340 0.057 0.000 0.278 52 Q C -1.193 174.796 176.000 -0.018 0.000 1.097 52 Q CA -1.491 54.291 55.803 -0.035 0.000 0.809 52 Q CB 4.485 33.201 28.738 -0.036 0.000 1.391 52 Q HN -0.558 7.459 8.270 -0.421 0.000 0.428 53 T N 1.751 116.344 114.554 0.064 0.000 2.918 53 T HA 0.352 4.899 4.350 0.119 -0.125 0.283 53 T C -0.477 174.207 174.700 -0.027 0.000 1.001 53 T CA -0.309 61.824 62.100 0.055 0.000 1.041 53 T CB 1.135 70.017 68.868 0.025 0.000 1.028 53 T HN 0.133 8.406 8.240 0.054 0.000 0.511 54 G N 0.793 109.565 108.800 -0.046 0.000 2.139 54 G HA2 0.097 4.085 3.960 -0.159 0.000 0.315 54 G HA3 0.097 4.109 3.960 0.043 -0.026 0.315 54 G C -1.433 173.513 174.900 0.077 0.000 1.599 54 G CA 0.225 45.301 45.100 -0.040 0.000 0.960 54 G HN -0.268 8.011 8.290 -0.018 0.000 0.615 55 Y N 4.762 125.198 120.300 0.227 0.000 2.536 55 Y HA -0.028 4.822 4.550 0.262 -0.144 0.354 55 Y C 0.341 176.462 175.900 0.369 0.000 1.266 55 Y CA 1.872 60.147 58.100 0.291 0.000 1.494 55 Y CB 0.929 39.564 38.460 0.291 0.000 1.355 55 Y HN -0.145 7.913 8.280 -0.371 0.000 0.683 56 I N -10.045 110.837 120.570 0.519 0.000 2.828 56 I HA 0.483 4.757 4.170 0.172 0.000 0.295 56 I C -2.688 173.112 176.117 -0.529 0.000 1.459 56 I CA -3.046 58.366 61.300 0.187 0.000 1.015 56 I CB 3.276 41.509 38.000 0.388 0.000 1.345 56 I HN 0.314 8.858 8.210 0.557 0.000 0.449 57 P HA 0.304 2.748 4.420 -3.294 0.000 0.281 57 P C 0.204 176.797 177.300 -1.178 0.000 1.286 57 P CA -0.542 61.270 63.100 -2.146 0.000 0.772 57 P CB -0.186 30.163 31.700 -2.252 0.000 0.862 58 S N 5.150 120.039 115.700 -1.352 0.000 2.423 58 S HA -0.397 3.380 4.470 -1.155 0.000 0.231 58 S C 1.453 175.668 174.600 -0.641 0.000 1.014 58 S CA 3.091 60.521 58.200 -1.284 0.000 0.965 58 S CB -0.251 61.666 63.200 -2.140 0.000 0.785 58 S HN 0.386 7.732 8.310 -1.606 0.000 0.495 59 N N -0.249 118.130 118.700 -0.535 0.000 2.520 59 N HA -0.173 4.497 4.740 -0.116 0.000 0.185 59 N C -0.073 175.508 175.510 0.118 0.000 1.068 59 N CA 1.829 54.785 53.050 -0.156 0.000 0.911 59 N CB -1.279 37.147 38.487 -0.101 0.000 0.961 59 N HN 0.290 8.189 8.380 -0.761 0.025 0.446 60 Y N -3.579 116.503 120.300 -0.363 0.000 2.442 60 Y HA 0.110 4.305 4.550 -0.591 0.000 0.250 60 Y C -1.262 174.268 175.900 -0.616 0.000 1.113 60 Y CA -1.381 56.469 58.100 -0.416 0.000 1.273 60 Y CB 1.157 39.611 38.460 -0.011 0.000 1.138 60 Y HN -0.402 7.541 8.280 -0.243 0.192 0.522 61 V N -1.827 117.903 119.914 -0.306 0.000 3.096 61 V HA 0.607 4.706 4.120 -0.406 -0.223 0.319 61 V C -1.959 174.026 176.094 -0.183 0.000 1.103 61 V CA -3.634 58.491 62.300 -0.292 0.000 1.016 61 V CB 3.415 35.141 31.823 -0.161 0.000 1.090 61 V HN -0.797 7.097 8.190 -0.279 0.129 0.449 62 A N 1.819 124.519 122.820 -0.201 0.000 2.572 62 A HA 0.557 4.779 4.320 -0.164 0.000 0.295 62 A C -3.249 173.947 177.584 -0.647 0.000 1.072 62 A CA -2.408 49.465 52.037 -0.273 0.000 0.691 62 A CB 1.929 20.790 19.000 -0.231 0.000 1.291 62 A HN 0.045 8.066 8.150 -0.215 0.000 0.404 63 P HA 0.200 3.187 4.420 -2.389 0.000 0.281 63 P C -1.406 175.564 177.300 -0.550 0.000 1.286 63 P CA -0.561 61.810 63.100 -1.215 0.000 0.772 63 P CB 0.140 31.400 31.700 -0.733 0.000 0.862 64 S N 0.000 115.439 115.700 -0.436 0.000 0.000 64 S HA 0.000 4.357 4.470 -0.188 0.000 0.000 64 S CA 0.000 58.076 58.200 -0.207 0.000 0.000 64 S CB 0.000 63.115 63.200 -0.141 0.000 0.000 64 S HN 0.000 7.995 8.310 -0.526 0.000 0.000