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 1rlp_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 4.437 4.350 0.145 0.000 0.228 9 T C 0.000 174.783 174.700 0.139 0.000 1.109 9 T CA 0.000 62.183 62.100 0.138 0.000 1.349 9 T CB 0.000 68.880 68.868 0.021 0.000 0.612 10 F N 5.622 125.550 119.950 -0.036 0.000 2.507 10 F HA 0.249 4.760 4.527 -0.027 0.000 0.325 10 F C -1.918 173.854 175.800 -0.047 0.000 1.116 10 F CA -0.874 57.106 58.000 -0.033 0.000 0.930 10 F CB 3.459 42.447 39.000 -0.020 0.000 1.146 10 F HN 0.575 9.063 8.300 0.312 0.000 0.447 11 V N 2.915 122.844 119.914 0.024 0.000 2.513 11 V HA 0.170 4.292 4.120 0.003 0.000 0.299 11 V C -1.636 174.447 176.094 -0.018 0.000 1.035 11 V CA -2.596 59.702 62.300 -0.004 0.000 0.889 11 V CB 2.484 34.291 31.823 -0.027 0.000 0.988 11 V HN 0.099 8.246 8.190 -0.071 0.000 0.440 12 A N 7.443 130.236 122.820 -0.045 0.000 2.457 12 A HA 0.337 4.724 4.320 -0.059 -0.102 0.298 12 A C 0.302 177.927 177.584 0.067 0.000 1.288 12 A CA -0.666 51.353 52.037 -0.030 0.000 0.956 12 A CB -0.662 18.271 19.000 -0.111 0.000 1.135 12 A HN -0.024 8.099 8.150 -0.046 0.000 0.535 13 L N 4.245 125.450 121.223 -0.031 0.000 1.961 13 L HA -0.217 4.152 4.340 0.049 0.000 0.210 13 L C 0.280 177.256 176.870 0.178 0.000 1.072 13 L CA 2.641 57.462 54.840 -0.031 0.000 0.749 13 L CB 0.192 42.044 42.059 -0.344 0.000 0.889 13 L HN -0.081 8.093 8.230 -0.095 0.000 0.432 14 Y N -4.138 116.087 120.300 -0.125 0.000 2.352 14 Y HA 0.029 4.425 4.550 -0.257 0.000 0.326 14 Y C -0.425 175.298 175.900 -0.295 0.000 1.166 14 Y CA -3.089 54.766 58.100 -0.407 0.000 1.182 14 Y CB 0.599 38.447 38.460 -1.019 0.000 1.216 14 Y HN -0.721 7.230 8.280 -0.548 0.000 0.474 15 D N -0.026 120.338 120.400 -0.060 0.000 2.424 15 D HA -0.217 4.540 4.640 0.088 -0.064 0.244 15 D C -1.434 174.833 176.300 -0.056 0.000 1.134 15 D CA -0.184 53.798 54.000 -0.031 0.000 0.881 15 D CB -0.104 40.686 40.800 -0.017 0.000 1.191 15 D HN 0.037 8.369 8.370 -0.063 0.000 0.445 16 Y N 2.540 122.423 120.300 -0.695 0.000 2.353 16 Y HA 0.095 4.822 4.550 0.295 0.000 0.340 16 Y C -1.809 173.916 175.900 -0.292 0.000 0.972 16 Y CA -1.887 55.965 58.100 -0.413 0.000 1.157 16 Y CB 1.829 39.652 38.460 -1.062 0.000 1.157 16 Y HN -0.423 7.129 8.280 -1.213 0.000 0.495 17 E N 6.544 126.609 120.200 -0.224 0.000 3.303 17 E HA 0.169 4.250 4.350 -0.449 0.000 0.215 17 E C -1.154 175.244 176.600 -0.336 0.000 1.181 17 E CA -1.784 54.415 56.400 -0.335 0.000 0.998 17 E CB -0.441 29.190 29.700 -0.114 0.000 1.312 17 E HN 0.214 8.688 8.360 0.190 0.000 0.412 18 S N 1.146 116.424 115.700 -0.703 0.000 2.650 18 S HA -0.125 4.348 4.470 0.005 0.000 0.251 18 S C 0.232 174.744 174.600 -0.146 0.000 1.325 18 S CA 1.488 59.532 58.200 -0.260 0.000 0.967 18 S CB 0.672 63.740 63.200 -0.219 0.000 1.000 18 S HN 0.153 7.615 8.310 -1.414 0.000 0.584 19 R N 0.797 121.255 120.500 -0.070 0.000 2.690 19 R HA 0.342 4.641 4.340 -0.068 0.000 0.419 19 R C -1.115 175.154 176.300 -0.051 0.000 1.090 19 R CA -0.121 55.946 56.100 -0.055 0.000 1.064 19 R CB -0.046 30.237 30.300 -0.027 0.000 1.391 19 R HN 0.361 8.608 8.270 -0.038 0.000 0.586 20 T N -1.606 112.910 114.554 -0.062 0.000 2.916 20 T HA 0.207 4.534 4.350 -0.038 0.000 0.292 20 T C -0.597 174.075 174.700 -0.048 0.000 1.064 20 T CA -1.786 60.287 62.100 -0.045 0.000 1.011 20 T CB 2.433 71.279 68.868 -0.036 0.000 1.152 20 T HN -0.586 7.543 8.240 -0.087 0.059 0.510 21 E N 0.252 120.432 120.200 -0.033 0.000 2.479 21 E HA 0.061 4.383 4.350 -0.046 0.000 0.193 21 E C 0.161 176.742 176.600 -0.031 0.000 1.049 21 E CA 0.508 56.888 56.400 -0.034 0.000 0.870 21 E CB 0.355 30.040 29.700 -0.024 0.000 0.944 21 E HN 0.466 8.811 8.360 -0.025 0.000 0.492 22 T N 0.879 115.425 114.554 -0.014 0.000 3.065 22 T HA -0.006 4.341 4.350 -0.006 0.000 0.234 22 T C 0.716 175.374 174.700 -0.070 0.000 1.017 22 T CA 1.083 63.188 62.100 0.009 0.000 1.292 22 T CB 0.405 69.336 68.868 0.106 0.000 1.005 22 T HN -0.651 7.509 8.240 -0.010 0.074 0.423 23 D N 2.389 122.812 120.400 0.039 0.000 2.493 23 D HA -0.006 4.526 4.640 -0.179 0.000 0.240 23 D C -0.743 175.533 176.300 -0.039 0.000 1.142 23 D CA 1.552 55.587 54.000 0.058 0.000 0.872 23 D CB 0.304 41.308 40.800 0.341 0.000 1.173 23 D HN -0.518 7.912 8.370 0.099 0.000 0.467 24 L N 2.854 124.046 121.223 -0.053 0.000 2.468 24 L HA -0.005 4.289 4.340 -0.077 0.000 0.254 24 L C -0.186 176.685 176.870 0.002 0.000 1.171 24 L CA 0.513 55.337 54.840 -0.027 0.000 0.809 24 L CB 1.180 43.239 42.059 -0.001 0.000 1.155 24 L HN 0.013 8.175 8.230 -0.114 0.000 0.473 25 S N -0.895 114.766 115.700 -0.066 0.000 2.537 25 S HA 0.506 4.797 4.470 -0.411 -0.067 0.301 25 S C -1.485 173.130 174.600 0.025 0.000 1.092 25 S CA -1.044 57.033 58.200 -0.206 0.000 1.048 25 S CB 1.652 64.678 63.200 -0.290 0.000 1.053 25 S HN -0.237 8.043 8.310 -0.050 0.000 0.501 26 F N -2.138 117.883 119.950 0.117 0.000 2.706 26 F HA 0.409 4.976 4.527 0.067 0.000 0.328 26 F C -1.742 174.125 175.800 0.112 0.000 1.123 26 F CA -2.320 55.747 58.000 0.111 0.000 0.978 26 F CB 2.016 41.101 39.000 0.142 0.000 1.404 26 F HN 0.113 7.902 8.300 -0.852 0.000 0.497 27 K N -0.901 119.726 120.400 0.378 0.000 2.312 27 K HA 0.289 4.689 4.320 0.133 0.000 0.236 27 K C -1.235 175.547 176.600 0.304 0.000 1.079 27 K CA -2.099 54.324 56.287 0.228 0.000 0.900 27 K CB 3.426 36.004 32.500 0.130 0.000 1.297 27 K HN -0.086 8.572 8.250 0.413 -0.161 0.498 28 K N 1.274 121.782 120.400 0.181 0.000 2.297 28 K HA -0.020 4.647 4.320 0.207 -0.223 0.286 28 K C 1.059 177.727 176.600 0.113 0.000 1.053 28 K CA 0.706 57.088 56.287 0.158 0.000 0.940 28 K CB -0.500 32.066 32.500 0.110 0.000 1.019 28 K HN 0.225 8.549 8.250 0.123 0.000 0.475 29 G N 6.671 115.529 108.800 0.096 0.000 2.201 29 G HA2 -0.366 3.621 3.960 0.044 0.000 0.212 29 G HA3 -0.366 3.627 3.960 0.055 0.000 0.212 29 G C -1.617 173.314 174.900 0.052 0.000 0.994 29 G CA -0.367 44.768 45.100 0.059 0.000 0.644 29 G HN 0.496 8.848 8.290 0.103 0.000 0.508 30 E N 1.941 122.183 120.200 0.071 0.000 2.229 30 E HA 0.024 4.397 4.350 0.038 0.000 0.283 30 E C -0.907 175.687 176.600 -0.010 0.000 1.030 30 E CA -1.223 55.203 56.400 0.045 0.000 0.836 30 E CB 1.039 30.795 29.700 0.093 0.000 1.068 30 E HN -0.644 7.719 8.360 0.113 0.066 0.401 31 R N 4.450 124.945 120.500 -0.009 0.000 2.490 31 R HA 0.211 4.678 4.340 -0.010 -0.133 0.278 31 R C -0.369 175.907 176.300 -0.039 0.000 1.069 31 R CA 0.316 56.408 56.100 -0.013 0.000 1.080 31 R CB 1.058 31.363 30.300 0.009 0.000 1.030 31 R HN 0.319 8.591 8.270 0.004 0.000 0.491 32 L N 0.732 121.937 121.223 -0.030 0.000 2.422 32 L HA 0.241 4.547 4.340 -0.057 0.000 0.264 32 L C -1.767 175.103 176.870 0.001 0.000 0.984 32 L CA -0.663 54.147 54.840 -0.050 0.000 0.819 32 L CB 3.534 45.510 42.059 -0.137 0.000 1.330 32 L HN -0.152 8.089 8.230 0.018 0.000 0.410 33 Q N 3.390 123.195 119.800 0.007 0.000 2.369 33 Q HA 0.041 4.391 4.340 0.016 0.000 0.247 33 Q C -0.631 175.344 176.000 -0.041 0.000 1.083 33 Q CA -0.820 54.994 55.803 0.019 0.000 0.905 33 Q CB 0.326 29.120 28.738 0.094 0.000 1.305 33 Q HN -0.011 8.259 8.270 0.000 0.000 0.465 34 I N 7.814 128.266 120.570 -0.197 0.000 2.598 34 I HA -0.266 3.779 4.170 -0.208 0.000 0.284 34 I C -0.308 175.663 176.117 -0.243 0.000 1.140 34 I CA 0.167 61.250 61.300 -0.362 0.000 1.420 34 I CB -1.139 36.236 38.000 -1.041 0.000 1.387 34 I HN 0.253 8.339 8.210 -0.206 0.000 0.553 35 V N 8.075 127.911 119.914 -0.131 0.000 2.492 35 V HA -0.042 4.025 4.120 -0.089 0.000 0.241 35 V C -0.329 175.679 176.094 -0.144 0.000 1.041 35 V CA 1.251 63.498 62.300 -0.089 0.000 1.057 35 V CB 0.739 32.562 31.823 -0.000 0.000 0.711 35 V HN 0.200 8.353 8.190 -0.061 0.000 0.468 36 N N -0.262 118.346 118.700 -0.153 0.000 2.399 36 N HA 0.183 4.802 4.740 -0.201 0.000 0.284 36 N C -2.053 173.170 175.510 -0.480 0.000 1.025 36 N CA -0.524 52.409 53.050 -0.196 0.000 0.885 36 N CB 2.298 40.756 38.487 -0.049 0.000 1.339 36 N HN -0.294 8.035 8.380 -0.085 0.000 0.487 37 N N 2.309 120.626 118.700 -0.637 0.000 3.283 37 N HA 0.125 3.498 4.740 -2.279 0.000 0.338 37 N C -0.321 174.911 175.510 -0.463 0.000 1.517 37 N CA -0.592 51.752 53.050 -1.176 0.000 0.733 37 N CB 0.586 38.318 38.487 -1.258 0.000 1.797 37 N HN -0.055 8.071 8.380 -0.422 0.000 0.637 38 T N -2.346 112.031 114.554 -0.295 0.000 3.799 38 T HA -0.355 4.026 4.350 0.052 0.000 0.358 38 T C -1.397 173.322 174.700 0.033 0.000 0.759 38 T CA 1.879 63.957 62.100 -0.037 0.000 1.869 38 T CB -0.690 68.139 68.868 -0.065 0.000 1.837 38 T HN 0.220 8.199 8.240 -0.435 0.000 0.762 39 E N -1.486 118.795 120.200 0.135 0.000 3.688 39 E HA 0.077 4.481 4.350 0.090 0.000 0.217 39 E C -1.007 175.722 176.600 0.214 0.000 1.289 39 E CA 0.022 56.505 56.400 0.138 0.000 1.408 39 E CB 1.717 31.473 29.700 0.093 0.000 2.370 39 E HN 0.013 8.516 8.360 0.263 0.015 0.584 40 G N -0.072 108.909 108.800 0.302 0.000 2.388 40 G HA2 0.212 4.263 3.960 0.151 0.000 0.330 40 G HA3 0.212 4.283 3.960 0.186 0.000 0.330 40 G C -0.914 174.066 174.900 0.135 0.000 1.142 40 G CA -0.750 44.479 45.100 0.214 0.000 0.908 40 G HN 0.009 8.521 8.290 0.370 0.000 0.473 41 D N 1.842 122.217 120.400 -0.042 0.000 2.170 41 D HA -0.335 4.041 4.640 -0.441 0.000 0.193 41 D C -0.144 175.592 176.300 -0.939 0.000 1.004 41 D CA 3.292 57.030 54.000 -0.437 0.000 0.860 41 D CB 0.349 40.941 40.800 -0.348 0.000 0.931 41 D HN 0.249 8.637 8.370 0.030 0.000 0.448 42 W N -2.055 118.959 121.300 -0.476 0.000 2.358 42 W HA -0.162 4.170 4.660 -0.546 0.000 0.307 42 W C -0.585 175.773 176.519 -0.268 0.000 1.203 42 W CA 0.022 57.111 57.345 -0.426 0.000 1.279 42 W CB 0.030 29.363 29.460 -0.212 0.000 1.264 42 W HN -0.654 7.567 8.180 0.078 0.005 0.474 43 W N 2.337 123.696 121.300 0.098 0.000 2.655 43 W HA 0.273 4.942 4.660 0.015 0.000 0.358 43 W C -1.077 175.498 176.519 0.094 0.000 1.100 43 W CA -2.606 54.758 57.345 0.031 0.000 1.195 43 W CB 2.489 31.904 29.460 -0.075 0.000 1.403 43 W HN 0.177 8.198 8.180 -0.264 0.000 0.589 44 L N 1.260 122.659 121.223 0.293 0.000 2.255 44 L HA 0.400 5.021 4.340 0.468 0.000 0.289 44 L C -1.937 175.095 176.870 0.270 0.000 1.046 44 L CA -1.136 53.884 54.840 0.301 0.000 0.816 44 L CB 1.304 43.464 42.059 0.168 0.000 1.197 44 L HN 0.308 8.685 8.230 0.246 0.000 0.427 45 A N 6.444 129.449 122.820 0.308 0.000 2.294 45 A HA 0.731 5.347 4.320 0.122 -0.223 0.330 45 A C -2.207 175.502 177.584 0.209 0.000 1.133 45 A CA -2.325 49.822 52.037 0.183 0.000 0.836 45 A CB 3.190 22.261 19.000 0.117 0.000 1.190 45 A HN 0.053 8.454 8.150 0.418 0.000 0.492 46 H N 0.419 119.524 119.070 0.058 0.000 2.667 46 H HA 0.573 5.297 4.556 0.059 -0.132 0.353 46 H C -0.414 174.933 175.328 0.031 0.000 1.072 46 H CA -1.404 54.674 56.048 0.049 0.000 1.214 46 H CB 3.098 32.885 29.762 0.042 0.000 1.600 46 H HN -0.008 8.363 8.280 0.151 0.000 0.527 47 S N 6.429 121.763 115.700 -0.610 0.000 2.545 47 S HA 0.280 4.604 4.470 -0.243 0.000 0.275 47 S C 0.041 174.267 174.600 -0.623 0.000 1.299 47 S CA -0.518 57.420 58.200 -0.437 0.000 1.048 47 S CB 1.106 64.172 63.200 -0.223 0.000 0.938 47 S HN 0.011 8.024 8.310 -0.494 0.000 0.496 48 L N 2.816 123.889 121.223 -0.251 0.000 2.567 48 L HA 0.089 4.414 4.340 -0.025 0.000 0.225 48 L C 1.191 178.034 176.870 -0.045 0.000 1.119 48 L CA 1.754 56.545 54.840 -0.082 0.000 0.871 48 L CB -0.146 41.918 42.059 0.010 0.000 1.036 48 L HN 0.437 8.574 8.230 -0.155 0.000 0.459 49 T N -0.860 113.654 114.554 -0.067 0.000 2.671 49 T HA -0.131 4.213 4.350 -0.011 0.000 0.250 49 T C 1.364 176.052 174.700 -0.021 0.000 1.068 49 T CA 2.230 64.313 62.100 -0.028 0.000 1.177 49 T CB -0.438 68.416 68.868 -0.023 0.000 0.876 49 T HN -0.519 7.610 8.240 -0.100 0.051 0.405 50 T N -1.962 112.571 114.554 -0.035 0.000 3.067 50 T HA -0.034 4.316 4.350 0.001 0.000 0.261 50 T C 0.237 174.939 174.700 0.003 0.000 1.110 50 T CA 0.495 62.587 62.100 -0.012 0.000 1.113 50 T CB 0.321 69.182 68.868 -0.012 0.000 0.917 50 T HN -0.135 8.073 8.240 -0.054 0.000 0.499 51 G N 2.615 111.395 108.800 -0.033 0.000 2.368 51 G HA2 -0.344 3.830 3.960 0.068 0.000 0.290 51 G HA3 -0.344 3.710 3.960 0.156 0.000 0.290 51 G C -1.436 173.575 174.900 0.185 0.000 1.098 51 G CA 0.049 45.212 45.100 0.106 0.000 1.073 51 G HN -0.184 7.999 8.290 -0.113 0.039 0.511 52 Q N -2.211 117.618 119.800 0.047 0.000 2.605 52 Q HA 0.462 4.896 4.340 0.158 0.000 0.296 52 Q C -1.043 175.049 176.000 0.154 0.000 1.056 52 Q CA -2.303 53.565 55.803 0.108 0.000 0.778 52 Q CB 3.183 31.936 28.738 0.025 0.000 1.497 52 Q HN -0.468 7.684 8.270 -0.197 0.000 0.443 53 T N 1.064 115.686 114.554 0.113 0.000 2.816 53 T HA -0.009 4.475 4.350 0.224 0.000 0.282 53 T C 0.014 174.695 174.700 -0.032 0.000 0.993 53 T CA 0.177 62.335 62.100 0.096 0.000 0.994 53 T CB 0.672 69.571 68.868 0.051 0.000 1.025 53 T HN 0.120 8.402 8.240 0.071 0.000 0.529 54 G N 0.740 109.513 108.800 -0.045 0.000 2.880 54 G HA2 0.135 3.993 3.960 -0.171 0.000 0.303 54 G HA3 0.135 4.138 3.960 0.071 0.000 0.303 54 G C -1.865 173.147 174.900 0.186 0.000 2.853 54 G CA 0.191 45.275 45.100 -0.027 0.000 0.748 54 G HN -0.240 8.093 8.290 0.073 0.000 0.349 55 Y N 3.454 123.922 120.300 0.280 0.000 2.544 55 Y HA -0.006 4.833 4.550 0.275 -0.125 0.330 55 Y C -0.215 175.976 175.900 0.485 0.000 1.136 55 Y CA -0.788 57.512 58.100 0.334 0.000 1.417 55 Y CB -0.627 38.015 38.460 0.304 0.000 1.229 55 Y HN 0.045 7.942 8.280 -0.639 0.000 0.532 56 I N -3.117 117.756 120.570 0.506 0.000 2.509 56 I HA 0.678 5.222 4.170 0.623 0.000 0.293 56 I C -2.230 173.790 176.117 -0.162 0.000 1.020 56 I CA -4.082 57.441 61.300 0.372 0.000 1.088 56 I CB 2.638 40.773 38.000 0.225 0.000 1.267 56 I HN -0.009 8.459 8.210 0.430 0.000 0.430 57 P HA 0.205 3.379 4.420 -2.076 0.000 0.271 57 P C -0.332 176.357 177.300 -1.019 0.000 1.244 57 P CA -0.481 61.686 63.100 -1.554 0.000 0.793 57 P CB 0.497 30.999 31.700 -1.996 0.000 0.984 58 S N -1.098 113.878 115.700 -1.206 0.000 2.456 58 S HA -0.174 3.652 4.470 -1.074 0.000 0.224 58 S C 1.643 175.968 174.600 -0.458 0.000 1.035 58 S CA 1.725 59.306 58.200 -1.032 0.000 0.940 58 S CB 0.292 62.752 63.200 -1.234 0.000 0.799 58 S HN 0.467 7.962 8.310 -1.359 0.000 0.508 59 N N 0.227 118.665 118.700 -0.436 0.000 2.571 59 N HA -0.156 4.504 4.740 -0.133 0.000 0.189 59 N C -0.380 175.125 175.510 -0.009 0.000 1.154 59 N CA 1.614 54.562 53.050 -0.169 0.000 0.907 59 N CB -0.021 38.399 38.487 -0.111 0.000 0.977 59 N HN 0.462 8.462 8.380 -0.633 0.000 0.449 60 Y N -4.982 115.099 120.300 -0.365 0.000 2.481 60 Y HA 0.118 4.314 4.550 -0.590 0.000 0.247 60 Y C -1.462 174.292 175.900 -0.243 0.000 1.151 60 Y CA -1.975 55.944 58.100 -0.303 0.000 1.238 60 Y CB 0.418 38.894 38.460 0.027 0.000 1.179 60 Y HN -0.658 7.430 8.280 -0.175 0.087 0.524 61 V N -1.486 118.391 119.914 -0.063 0.000 3.160 61 V HA 0.694 5.015 4.120 -0.052 -0.232 0.310 61 V C -2.307 173.803 176.094 0.027 0.000 1.181 61 V CA -3.512 58.791 62.300 0.006 0.000 1.047 61 V CB 4.270 36.180 31.823 0.144 0.000 1.068 61 V HN -0.719 7.250 8.190 -0.095 0.165 0.441 62 A N 1.185 123.997 122.820 -0.013 0.000 2.594 62 A HA 0.508 4.794 4.320 -0.056 0.000 0.296 62 A C -3.315 174.019 177.584 -0.416 0.000 1.056 62 A CA -1.583 50.370 52.037 -0.139 0.000 0.693 62 A CB 1.536 20.466 19.000 -0.116 0.000 1.278 62 A HN 0.058 8.197 8.150 -0.018 0.000 0.408 63 P HA 0.367 4.283 4.420 -1.159 -0.192 0.268 63 P C -0.879 176.206 177.300 -0.357 0.000 1.204 63 P CA -0.580 62.058 63.100 -0.770 0.000 0.768 63 P CB 0.306 31.638 31.700 -0.614 0.000 0.842 64 S N 0.000 115.536 115.700 -0.273 0.000 0.000 64 S HA 0.000 4.392 4.470 -0.130 0.000 0.000 64 S CA 0.000 58.112 58.200 -0.146 0.000 0.000 64 S CB 0.000 63.138 63.200 -0.104 0.000 0.000 64 S HN 0.000 8.125 8.310 -0.309 0.000 0.000