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 1nlp_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 4.440 4.350 0.151 0.000 0.228 9 T C 0.000 174.934 174.700 0.390 0.000 1.109 9 T CA 0.000 62.224 62.100 0.206 0.000 1.349 9 T CB 0.000 68.933 68.868 0.108 0.000 0.612 10 F N 5.089 125.025 119.950 -0.023 0.000 2.461 10 F HA 0.414 4.987 4.527 -0.028 -0.063 0.337 10 F C -1.201 174.547 175.800 -0.087 0.000 1.079 10 F CA -2.347 55.632 58.000 -0.035 0.000 1.032 10 F CB 2.932 41.937 39.000 0.008 0.000 1.327 10 F HN 0.356 8.864 8.300 0.347 0.000 0.491 11 V N -0.810 119.099 119.914 -0.009 0.000 2.588 11 V HA 0.366 4.597 4.120 -0.094 -0.167 0.304 11 V C -1.448 174.517 176.094 -0.215 0.000 1.042 11 V CA -2.029 60.202 62.300 -0.116 0.000 0.877 11 V CB 3.198 34.937 31.823 -0.140 0.000 0.996 11 V HN 0.247 8.394 8.190 -0.072 0.000 0.425 12 A N 6.964 129.598 122.820 -0.309 0.000 2.666 12 A HA 0.409 4.499 4.320 -0.547 -0.099 0.301 12 A C 0.599 178.017 177.584 -0.278 0.000 1.470 12 A CA -0.998 50.768 52.037 -0.452 0.000 1.159 12 A CB -0.726 17.858 19.000 -0.693 0.000 1.116 12 A HN 0.344 8.344 8.150 -0.250 0.000 0.548 13 L N 3.070 124.047 121.223 -0.410 0.000 2.171 13 L HA -0.399 3.497 4.340 -0.740 0.000 0.216 13 L C -0.242 175.803 176.870 -1.375 0.000 1.084 13 L CA 2.741 57.011 54.840 -0.950 0.000 0.771 13 L CB 0.052 41.429 42.059 -1.138 0.000 0.890 13 L HN 0.183 8.167 8.230 -0.324 0.052 0.437 14 Y N -6.389 113.961 120.300 0.083 0.000 2.638 14 Y HA 0.086 4.701 4.550 0.108 0.000 0.335 14 Y C -1.871 174.346 175.900 0.528 0.000 1.155 14 Y CA -2.552 55.646 58.100 0.164 0.000 1.046 14 Y CB 2.784 41.163 38.460 -0.135 0.000 1.303 14 Y HN -0.614 7.632 8.280 0.002 0.035 0.460 15 D N -0.530 120.208 120.400 0.562 0.000 2.401 15 D HA -0.194 4.829 4.640 0.558 -0.048 0.254 15 D C -1.230 175.297 176.300 0.379 0.000 1.192 15 D CA 1.196 55.469 54.000 0.456 0.000 0.885 15 D CB -0.251 40.696 40.800 0.245 0.000 1.147 15 D HN 0.082 8.724 8.370 0.454 0.000 0.478 16 Y N 4.803 124.938 120.300 -0.275 0.000 2.341 16 Y HA 0.086 4.410 4.550 -0.376 0.000 0.340 16 Y C -1.829 173.766 175.900 -0.508 0.000 0.997 16 Y CA -1.577 56.111 58.100 -0.688 0.000 1.149 16 Y CB 2.036 39.453 38.460 -1.737 0.000 1.171 16 Y HN -0.237 7.765 8.280 -0.289 0.105 0.494 17 E N 6.982 126.654 120.200 -0.879 0.000 1.986 17 E HA 0.170 4.164 4.350 -0.593 0.000 0.264 17 E C -0.950 174.996 176.600 -1.090 0.000 1.023 17 E CA -2.117 53.834 56.400 -0.748 0.000 0.834 17 E CB -1.139 28.350 29.700 -0.352 0.000 1.111 17 E HN 0.245 8.272 8.360 -0.555 0.000 0.417 18 S N 3.069 118.072 115.700 -1.163 0.000 2.576 18 S HA -0.191 3.793 4.470 -0.809 0.000 0.272 18 S C 0.391 174.787 174.600 -0.341 0.000 1.352 18 S CA 0.700 58.468 58.200 -0.720 0.000 1.021 18 S CB 0.701 63.722 63.200 -0.299 0.000 0.887 18 S HN -0.118 7.604 8.310 -0.980 0.000 0.542 19 R N 1.017 121.400 120.500 -0.195 0.000 2.513 19 R HA 0.255 4.508 4.340 -0.145 0.000 0.245 19 R C -0.186 176.045 176.300 -0.116 0.000 0.908 19 R CA 0.465 56.480 56.100 -0.141 0.000 1.023 19 R CB 1.011 31.243 30.300 -0.112 0.000 1.338 19 R HN 0.599 8.782 8.270 -0.145 0.000 0.575 20 T N -0.794 113.687 114.554 -0.121 0.000 2.922 20 T HA 0.176 4.466 4.350 -0.100 0.000 0.281 20 T C -0.338 174.313 174.700 -0.082 0.000 1.005 20 T CA -2.071 59.961 62.100 -0.113 0.000 0.982 20 T CB 1.489 70.261 68.868 -0.159 0.000 1.158 20 T HN -0.645 7.519 8.240 -0.127 0.000 0.566 21 E N -1.313 118.846 120.200 -0.069 0.000 2.445 21 E HA 0.033 4.367 4.350 -0.026 0.000 0.189 21 E C 0.150 176.740 176.600 -0.016 0.000 1.069 21 E CA 0.164 56.543 56.400 -0.035 0.000 0.871 21 E CB 0.130 29.812 29.700 -0.030 0.000 0.991 21 E HN 0.324 8.636 8.360 -0.079 0.000 0.481 22 T N -2.347 112.182 114.554 -0.042 0.000 3.004 22 T HA 0.037 4.405 4.350 0.031 0.000 0.243 22 T C -0.645 174.128 174.700 0.120 0.000 1.020 22 T CA 1.532 63.623 62.100 -0.015 0.000 1.145 22 T CB 1.086 69.837 68.868 -0.195 0.000 0.876 22 T HN -0.591 7.503 8.240 -0.083 0.096 0.449 23 D N 1.144 121.600 120.400 0.093 0.000 2.225 23 D HA 0.160 5.163 4.640 0.411 -0.117 0.249 23 D C -1.639 174.793 176.300 0.220 0.000 1.052 23 D CA 0.112 54.280 54.000 0.280 0.000 0.909 23 D CB 1.704 42.715 40.800 0.352 0.000 1.186 23 D HN -0.670 7.688 8.370 -0.020 0.000 0.431 24 L N -0.035 121.355 121.223 0.278 0.000 2.352 24 L HA 0.263 4.649 4.340 0.076 0.000 0.269 24 L C -0.534 176.394 176.870 0.096 0.000 1.034 24 L CA -0.566 54.370 54.840 0.160 0.000 0.806 24 L CB 2.265 44.433 42.059 0.182 0.000 1.244 24 L HN -0.396 7.966 8.230 0.375 0.092 0.447 25 S N 0.255 115.910 115.700 -0.075 0.000 2.480 25 S HA 0.338 4.563 4.470 -0.602 -0.115 0.286 25 S C -0.801 173.741 174.600 -0.097 0.000 1.180 25 S CA -0.635 57.380 58.200 -0.308 0.000 1.075 25 S CB 1.281 64.287 63.200 -0.323 0.000 0.996 25 S HN -0.118 8.165 8.310 -0.045 0.000 0.487 26 F N 0.301 120.352 119.950 0.169 0.000 2.712 26 F HA 0.698 5.381 4.527 0.099 -0.097 0.367 26 F C -0.826 175.061 175.800 0.144 0.000 1.132 26 F CA -2.810 55.278 58.000 0.147 0.000 1.066 26 F CB 1.754 40.855 39.000 0.170 0.000 1.416 26 F HN -0.252 7.446 8.300 -1.100 -0.058 0.515 27 K N -1.962 118.724 120.400 0.477 0.000 2.313 27 K HA 0.285 4.923 4.320 0.306 -0.134 0.235 27 K C -1.233 175.550 176.600 0.304 0.000 1.035 27 K CA -2.100 54.379 56.287 0.320 0.000 0.868 27 K CB 3.304 35.911 32.500 0.179 0.000 1.232 27 K HN -0.090 8.629 8.250 0.433 -0.209 0.459 28 K N 1.609 122.138 120.400 0.215 0.000 2.383 28 K HA -0.185 4.453 4.320 0.078 -0.271 0.286 28 K C 1.197 177.817 176.600 0.033 0.000 1.051 28 K CA 1.123 57.473 56.287 0.106 0.000 0.974 28 K CB -0.404 32.160 32.500 0.108 0.000 0.968 28 K HN -0.030 8.739 8.250 0.203 -0.398 0.475 29 G N 6.015 114.795 108.800 -0.033 0.000 2.194 29 G HA2 -0.435 3.483 3.960 -0.070 0.000 0.236 29 G HA3 -0.435 3.515 3.960 -0.018 0.000 0.236 29 G C -0.625 174.263 174.900 -0.020 0.000 0.987 29 G CA -0.284 44.794 45.100 -0.038 0.000 0.635 29 G HN 0.170 8.411 8.290 -0.082 0.000 0.520 30 E N 0.805 121.009 120.200 0.006 0.000 2.383 30 E HA -0.102 4.263 4.350 0.024 0.000 0.264 30 E C -0.774 175.809 176.600 -0.030 0.000 1.050 30 E CA 0.119 56.530 56.400 0.018 0.000 0.896 30 E CB 0.763 30.516 29.700 0.089 0.000 0.982 30 E HN -0.663 7.632 8.360 0.032 0.084 0.424 31 R N 2.511 123.006 120.500 -0.009 0.000 2.407 31 R HA 0.528 5.033 4.340 -0.020 -0.178 0.303 31 R C -0.909 175.392 176.300 0.001 0.000 0.981 31 R CA -0.896 55.200 56.100 -0.007 0.000 0.905 31 R CB 1.592 31.898 30.300 0.010 0.000 1.099 31 R HN 0.382 8.656 8.270 0.007 0.000 0.459 32 L N 2.169 123.398 121.223 0.010 0.000 2.410 32 L HA 0.306 4.654 4.340 0.013 0.000 0.270 32 L C -1.320 175.579 176.870 0.048 0.000 0.983 32 L CA -0.593 54.259 54.840 0.019 0.000 0.822 32 L CB 3.536 45.590 42.059 -0.007 0.000 1.285 32 L HN -0.115 8.132 8.230 0.028 0.000 0.409 33 Q N 3.708 123.545 119.800 0.062 0.000 2.281 33 Q HA 0.044 4.411 4.340 0.045 0.000 0.267 33 Q C -0.911 175.080 176.000 -0.016 0.000 1.053 33 Q CA -0.298 55.538 55.803 0.055 0.000 0.905 33 Q CB 0.966 29.778 28.738 0.123 0.000 1.195 33 Q HN -0.117 8.193 8.270 0.067 0.000 0.398 34 I N 6.275 126.754 120.570 -0.152 0.000 2.634 34 I HA -0.267 3.789 4.170 -0.190 0.000 0.284 34 I C -0.559 175.439 176.117 -0.198 0.000 1.124 34 I CA 0.319 61.448 61.300 -0.285 0.000 1.417 34 I CB -0.664 36.884 38.000 -0.754 0.000 1.396 34 I HN 0.439 8.555 8.210 -0.157 0.000 0.571 35 V N 6.949 126.766 119.914 -0.163 0.000 3.050 35 V HA 0.141 4.187 4.120 -0.123 0.000 0.223 35 V C -0.335 175.661 176.094 -0.163 0.000 1.162 35 V CA 0.437 62.656 62.300 -0.136 0.000 1.247 35 V CB 0.998 32.761 31.823 -0.099 0.000 1.125 35 V HN 0.216 8.319 8.190 -0.145 0.000 0.508 36 N N 1.891 120.498 118.700 -0.155 0.000 2.446 36 N HA 0.129 4.777 4.740 -0.152 0.000 0.265 36 N C -2.132 173.274 175.510 -0.173 0.000 0.975 36 N CA -0.564 52.403 53.050 -0.137 0.000 0.928 36 N CB 1.366 39.819 38.487 -0.058 0.000 1.160 36 N HN -0.532 7.752 8.380 -0.159 0.000 0.495 37 N N 1.837 120.305 118.700 -0.386 0.000 2.599 37 N HA 0.182 4.390 4.740 -0.887 0.000 0.309 37 N C -1.175 174.005 175.510 -0.550 0.000 1.743 37 N CA -0.086 52.402 53.050 -0.937 0.000 0.918 37 N CB 0.353 37.801 38.487 -1.732 0.000 1.339 37 N HN 0.296 8.468 8.380 -0.346 0.000 0.493 38 T N -2.525 111.926 114.554 -0.171 0.000 3.209 38 T HA 0.122 4.425 4.350 -0.077 0.000 0.295 38 T C -0.218 174.521 174.700 0.065 0.000 0.977 38 T CA 0.250 62.315 62.100 -0.059 0.000 0.922 38 T CB -0.415 68.412 68.868 -0.068 0.000 1.152 38 T HN -0.470 7.719 8.240 -0.084 0.000 0.527 39 E N 1.271 121.568 120.200 0.161 0.000 2.079 39 E HA 0.065 4.501 4.350 0.144 0.000 0.191 39 E C -0.133 176.606 176.600 0.232 0.000 0.961 39 E CA 0.497 57.018 56.400 0.202 0.000 0.823 39 E CB 0.634 30.499 29.700 0.275 0.000 0.789 39 E HN 0.165 8.642 8.360 0.197 0.000 0.459 40 G N -1.810 107.191 108.800 0.335 0.000 2.704 40 G HA2 -0.036 4.065 3.960 0.234 0.000 0.118 40 G HA3 -0.036 4.086 3.960 0.269 0.000 0.118 40 G C -2.172 172.935 174.900 0.345 0.000 1.197 40 G CA 0.270 45.548 45.100 0.296 0.000 1.152 40 G HN -0.601 7.960 8.290 0.451 0.000 0.571 41 D N 0.318 120.833 120.400 0.190 0.000 2.336 41 D HA 0.082 4.667 4.640 -0.091 0.000 0.228 41 D C -1.394 174.534 176.300 -0.619 0.000 1.120 41 D CA 0.834 54.739 54.000 -0.158 0.000 0.839 41 D CB 0.350 41.020 40.800 -0.217 0.000 0.932 41 D HN -0.008 8.504 8.370 0.237 0.000 0.509 42 W N -1.976 119.284 121.300 -0.066 0.000 2.715 42 W HA 0.282 4.936 4.660 -0.306 -0.178 0.331 42 W C -1.275 175.404 176.519 0.266 0.000 1.031 42 W CA -1.223 56.098 57.345 -0.039 0.000 1.237 42 W CB 2.775 32.330 29.460 0.159 0.000 1.378 42 W HN -0.633 7.657 8.180 0.353 0.101 0.454 43 W N 1.670 123.113 121.300 0.238 0.000 2.647 43 W HA 0.626 5.371 4.660 -0.068 -0.125 0.353 43 W C -1.406 174.850 176.519 -0.439 0.000 1.080 43 W CA -3.567 53.728 57.345 -0.083 0.000 1.208 43 W CB 2.124 31.500 29.460 -0.139 0.000 1.396 43 W HN 0.460 8.535 8.180 -0.174 0.000 0.573 44 L N 1.263 122.185 121.223 -0.502 0.000 2.261 44 L HA 0.176 3.990 4.340 -0.876 0.000 0.289 44 L C -2.122 174.647 176.870 -0.169 0.000 1.059 44 L CA -1.255 53.185 54.840 -0.666 0.000 0.816 44 L CB 0.753 42.410 42.059 -0.670 0.000 1.191 44 L HN -0.071 7.976 8.230 -0.306 0.000 0.431 45 A N 6.620 129.428 122.820 -0.021 0.000 2.261 45 A HA 0.642 5.138 4.320 0.015 -0.167 0.323 45 A C -1.795 175.866 177.584 0.129 0.000 1.107 45 A CA -2.053 50.019 52.037 0.057 0.000 0.883 45 A CB 3.062 22.123 19.000 0.101 0.000 1.251 45 A HN 0.041 8.201 8.150 0.017 0.000 0.502 46 H N 0.320 119.406 119.070 0.027 0.000 3.013 46 H HA 0.558 5.297 4.556 0.055 -0.150 0.326 46 H C -0.433 174.927 175.328 0.053 0.000 0.973 46 H CA -1.395 54.676 56.048 0.039 0.000 1.369 46 H CB 1.989 31.759 29.762 0.014 0.000 1.598 46 H HN 0.139 8.500 8.280 0.136 0.000 0.518 47 S N 8.569 124.020 115.700 -0.416 0.000 2.516 47 S HA 0.073 4.459 4.470 -0.140 0.000 0.282 47 S C -0.352 173.942 174.600 -0.509 0.000 1.286 47 S CA 1.009 59.026 58.200 -0.305 0.000 1.066 47 S CB 0.713 63.832 63.200 -0.135 0.000 0.884 47 S HN 0.032 8.181 8.310 -0.270 0.000 0.491 48 L N 4.215 125.307 121.223 -0.219 0.000 2.509 48 L HA 0.054 4.338 4.340 -0.092 0.000 0.222 48 L C 1.355 178.200 176.870 -0.042 0.000 1.123 48 L CA 1.458 56.245 54.840 -0.090 0.000 0.856 48 L CB -0.064 42.009 42.059 0.023 0.000 0.985 48 L HN 0.461 8.622 8.230 -0.115 0.000 0.456 49 T N -0.975 113.550 114.554 -0.048 0.000 2.643 49 T HA -0.202 4.148 4.350 0.001 0.000 0.264 49 T C 1.337 176.031 174.700 -0.010 0.000 1.045 49 T CA 2.720 64.812 62.100 -0.013 0.000 1.155 49 T CB -0.344 68.523 68.868 -0.002 0.000 0.863 49 T HN -0.471 7.679 8.240 -0.068 0.050 0.420 50 T N -1.551 112.988 114.554 -0.024 0.000 3.046 50 T HA 0.027 4.382 4.350 0.010 0.000 0.242 50 T C -0.393 174.309 174.700 0.005 0.000 1.018 50 T CA 0.313 62.411 62.100 -0.003 0.000 1.131 50 T CB 1.032 69.901 68.868 0.002 0.000 0.904 50 T HN -0.228 7.985 8.240 -0.046 0.000 0.459 51 G N 1.933 110.705 108.800 -0.046 0.000 2.629 51 G HA2 -0.206 3.847 3.960 -0.022 0.000 0.154 51 G HA3 -0.206 3.832 3.960 0.129 0.000 0.154 51 G C -1.707 173.254 174.900 0.103 0.000 1.077 51 G CA -0.394 44.734 45.100 0.047 0.000 0.831 51 G HN -0.418 7.802 8.290 -0.117 0.000 0.495 52 Q N -1.191 118.578 119.800 -0.052 0.000 2.496 52 Q HA 0.286 4.709 4.340 0.140 0.000 0.286 52 Q C -1.931 174.146 176.000 0.129 0.000 1.103 52 Q CA -1.499 54.347 55.803 0.073 0.000 0.813 52 Q CB 3.858 32.620 28.738 0.040 0.000 1.444 52 Q HN -0.474 7.644 8.270 -0.255 0.000 0.443 53 T N 0.934 115.595 114.554 0.179 0.000 2.887 53 T HA 0.563 5.182 4.350 0.220 -0.137 0.288 53 T C -0.929 173.874 174.700 0.173 0.000 1.021 53 T CA -1.436 60.785 62.100 0.202 0.000 1.000 53 T CB 1.899 70.886 68.868 0.199 0.000 1.034 53 T HN 0.038 8.366 8.240 0.147 0.000 0.467 54 G N 2.071 110.988 108.800 0.195 0.000 2.682 54 G HA2 0.186 4.524 3.960 0.288 0.000 0.300 54 G HA3 0.186 4.353 3.960 0.238 -0.064 0.300 54 G C -1.517 173.581 174.900 0.329 0.000 1.396 54 G CA 0.322 45.579 45.100 0.262 0.000 1.104 54 G HN 0.177 8.572 8.290 0.174 0.000 0.587 55 Y N 4.143 124.572 120.300 0.215 0.000 2.452 55 Y HA 0.166 5.004 4.550 0.279 -0.121 0.355 55 Y C 0.342 176.486 175.900 0.406 0.000 1.266 55 Y CA 2.640 60.917 58.100 0.294 0.000 1.514 55 Y CB 1.423 40.043 38.460 0.266 0.000 1.363 55 Y HN -0.135 8.473 8.280 0.703 0.094 0.677 56 I N -10.353 110.549 120.570 0.554 0.000 2.787 56 I HA 0.511 4.936 4.170 0.425 0.000 0.294 56 I C -2.661 173.279 176.117 -0.295 0.000 1.365 56 I CA -3.107 58.397 61.300 0.340 0.000 1.029 56 I CB 3.308 41.536 38.000 0.379 0.000 1.313 56 I HN 0.229 8.771 8.210 0.554 0.000 0.431 57 P HA 0.404 3.429 4.420 -2.548 -0.134 0.276 57 P C 0.921 177.665 177.300 -0.927 0.000 1.253 57 P CA -1.014 61.112 63.100 -1.622 0.000 0.766 57 P CB 0.084 30.848 31.700 -1.560 0.000 0.845 58 S N 5.177 120.177 115.700 -1.168 0.000 2.419 58 S HA -0.397 3.355 4.470 -1.198 0.000 0.233 58 S C 1.330 175.684 174.600 -0.411 0.000 1.016 58 S CA 3.300 60.864 58.200 -1.059 0.000 0.974 58 S CB -0.342 62.099 63.200 -1.267 0.000 0.786 58 S HN 0.119 7.583 8.310 -1.410 0.000 0.492 59 N N -0.284 118.239 118.700 -0.295 0.000 2.396 59 N HA -0.266 4.453 4.740 -0.035 0.000 0.180 59 N C -0.177 175.431 175.510 0.162 0.000 1.028 59 N CA 1.748 54.781 53.050 -0.028 0.000 0.893 59 N CB -1.575 36.924 38.487 0.020 0.000 0.967 59 N HN 0.356 8.435 8.380 -0.458 0.027 0.440 60 Y N -2.951 117.312 120.300 -0.061 0.000 2.457 60 Y HA 0.010 4.806 4.550 0.409 0.000 0.263 60 Y C -1.442 174.460 175.900 0.003 0.000 1.164 60 Y CA 0.332 58.545 58.100 0.189 0.000 1.274 60 Y CB 0.727 39.404 38.460 0.362 0.000 1.097 60 Y HN -0.543 7.659 8.280 0.116 0.147 0.523 61 V N -1.829 118.081 119.914 -0.007 0.000 3.126 61 V HA 0.880 5.159 4.120 -0.189 -0.272 0.314 61 V C -2.124 173.942 176.094 -0.048 0.000 1.138 61 V CA -3.824 58.418 62.300 -0.098 0.000 1.034 61 V CB 4.390 36.173 31.823 -0.068 0.000 1.075 61 V HN -0.843 7.136 8.190 -0.030 0.192 0.442 62 A N 0.996 123.758 122.820 -0.096 0.000 2.594 62 A HA 0.555 4.809 4.320 -0.109 0.000 0.295 62 A C -3.331 173.866 177.584 -0.645 0.000 1.071 62 A CA -2.397 49.508 52.037 -0.220 0.000 0.685 62 A CB 1.990 20.867 19.000 -0.206 0.000 1.285 62 A HN 0.262 8.348 8.150 -0.106 0.000 0.405 63 P HA 0.211 2.996 4.420 -2.725 0.000 0.281 63 P C -1.540 175.397 177.300 -0.605 0.000 1.286 63 P CA -0.470 61.832 63.100 -1.329 0.000 0.772 63 P CB 0.014 31.251 31.700 -0.773 0.000 0.862 64 S N 0.000 115.411 115.700 -0.482 0.000 0.000 64 S HA 0.000 4.345 4.470 -0.208 0.000 0.000 64 S CA 0.000 58.062 58.200 -0.230 0.000 0.000 64 S CB 0.000 63.100 63.200 -0.166 0.000 0.000 64 S HN 0.000 7.960 8.310 -0.583 0.000 0.000