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 1rlq_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 4.470 4.350 0.200 0.000 0.228 9 T C 0.000 174.829 174.700 0.215 0.000 1.109 9 T CA 0.000 62.217 62.100 0.195 0.000 1.349 9 T CB 0.000 68.916 68.868 0.080 0.000 0.612 10 F N 5.054 125.022 119.950 0.030 0.000 2.375 10 F HA 0.273 4.906 4.527 0.046 -0.078 0.317 10 F C -1.198 174.608 175.800 0.009 0.000 1.124 10 F CA -1.249 56.775 58.000 0.040 0.000 1.050 10 F CB 2.094 41.145 39.000 0.084 0.000 1.314 10 F HN -0.233 8.381 8.300 0.523 0.000 0.511 11 V N -1.675 118.334 119.914 0.158 0.000 2.709 11 V HA 0.243 4.394 4.120 0.051 0.000 0.308 11 V C -1.494 174.644 176.094 0.074 0.000 1.062 11 V CA -2.336 60.007 62.300 0.071 0.000 0.901 11 V CB 3.380 35.222 31.823 0.031 0.000 1.003 11 V HN -0.176 8.121 8.190 0.178 0.000 0.425 12 A N 6.292 129.128 122.820 0.027 0.000 2.475 12 A HA 0.281 4.809 4.320 0.085 -0.157 0.293 12 A C 0.299 177.999 177.584 0.194 0.000 1.252 12 A CA -0.379 51.727 52.037 0.114 0.000 0.920 12 A CB -0.469 18.659 19.000 0.213 0.000 1.125 12 A HN 0.198 8.350 8.150 0.004 0.000 0.528 13 L N 3.456 124.824 121.223 0.243 0.000 2.291 13 L HA -0.162 4.171 4.340 -0.012 0.000 0.214 13 L C -0.222 176.561 176.870 -0.145 0.000 1.120 13 L CA 1.602 56.512 54.840 0.117 0.000 0.799 13 L CB 0.356 42.610 42.059 0.325 0.000 0.925 13 L HN -0.067 8.251 8.230 0.296 0.090 0.446 14 Y N -4.152 116.120 120.300 -0.046 0.000 2.576 14 Y HA 0.050 4.437 4.550 -0.271 0.000 0.346 14 Y C -1.668 174.107 175.900 -0.208 0.000 1.018 14 Y CA -1.782 56.105 58.100 -0.356 0.000 1.050 14 Y CB 3.439 41.209 38.460 -1.150 0.000 1.280 14 Y HN -0.808 7.740 8.280 0.502 0.033 0.474 15 D N 1.668 121.991 120.400 -0.128 0.000 2.359 15 D HA -0.085 4.658 4.640 -0.003 -0.106 0.250 15 D C -1.372 174.889 176.300 -0.064 0.000 1.264 15 D CA 0.390 54.349 54.000 -0.068 0.000 0.911 15 D CB -0.554 40.216 40.800 -0.052 0.000 1.056 15 D HN 0.058 8.316 8.370 -0.185 0.000 0.499 16 Y N 4.491 124.464 120.300 -0.546 0.000 2.436 16 Y HA -0.115 4.541 4.550 0.177 0.000 0.343 16 Y C -1.350 174.362 175.900 -0.314 0.000 1.008 16 Y CA -1.334 56.509 58.100 -0.428 0.000 1.241 16 Y CB 0.879 38.593 38.460 -1.243 0.000 1.153 16 Y HN -0.369 7.414 8.280 -0.829 0.000 0.521 17 E N 8.196 128.276 120.200 -0.199 0.000 2.464 17 E HA 0.113 4.263 4.350 -0.333 0.000 0.260 17 E C -1.063 175.232 176.600 -0.508 0.000 1.318 17 E CA -2.214 53.998 56.400 -0.315 0.000 1.571 17 E CB -0.636 29.008 29.700 -0.093 0.000 1.525 17 E HN 0.202 8.687 8.360 0.208 0.000 0.449 18 S N 0.422 115.433 115.700 -1.149 0.000 2.550 18 S HA -0.249 3.868 4.470 -0.588 0.000 0.285 18 S C 0.369 174.784 174.600 -0.308 0.000 1.326 18 S CA 1.742 59.459 58.200 -0.805 0.000 1.037 18 S CB 0.882 63.632 63.200 -0.750 0.000 0.838 18 S HN -0.518 6.728 8.310 -1.671 0.062 0.519 19 R N 2.228 122.636 120.500 -0.154 0.000 2.535 19 R HA 0.245 4.521 4.340 -0.107 0.000 0.323 19 R C -0.208 176.046 176.300 -0.076 0.000 0.979 19 R CA -0.361 55.681 56.100 -0.096 0.000 1.120 19 R CB 0.899 31.166 30.300 -0.055 0.000 1.306 19 R HN 0.505 8.714 8.270 -0.101 0.000 0.540 20 T N -0.694 113.810 114.554 -0.083 0.000 2.949 20 T HA 0.357 4.670 4.350 -0.062 0.000 0.287 20 T C 0.219 174.870 174.700 -0.082 0.000 1.034 20 T CA -2.271 59.786 62.100 -0.072 0.000 1.018 20 T CB 1.519 70.345 68.868 -0.071 0.000 1.135 20 T HN -0.430 7.695 8.240 -0.098 0.056 0.532 21 E N -0.593 119.562 120.200 -0.076 0.000 2.479 21 E HA -0.013 4.294 4.350 -0.071 0.000 0.193 21 E C 0.185 176.721 176.600 -0.108 0.000 1.049 21 E CA 1.414 57.769 56.400 -0.076 0.000 0.870 21 E CB 0.294 29.961 29.700 -0.056 0.000 0.944 21 E HN 0.443 8.762 8.360 -0.068 0.000 0.492 22 T N -1.040 113.424 114.554 -0.149 0.000 2.980 22 T HA 0.047 4.240 4.350 -0.263 0.000 0.239 22 T C -0.108 174.368 174.700 -0.374 0.000 1.011 22 T CA 0.755 62.683 62.100 -0.286 0.000 1.171 22 T CB 0.272 68.956 68.868 -0.305 0.000 0.873 22 T HN -0.190 7.896 8.240 -0.126 0.078 0.431 23 D N 2.911 123.173 120.400 -0.231 0.000 2.350 23 D HA 0.144 4.842 4.640 -0.088 -0.112 0.249 23 D C -1.336 174.986 176.300 0.037 0.000 1.119 23 D CA 0.064 54.056 54.000 -0.013 0.000 0.886 23 D CB 0.681 41.664 40.800 0.305 0.000 1.195 23 D HN -0.555 7.716 8.370 -0.165 0.000 0.437 24 L N 1.477 122.782 121.223 0.136 0.000 2.305 24 L HA 0.094 4.445 4.340 0.017 0.000 0.281 24 L C -0.235 176.731 176.870 0.159 0.000 1.085 24 L CA -0.565 54.343 54.840 0.113 0.000 0.813 24 L CB 0.647 42.791 42.059 0.143 0.000 1.157 24 L HN 0.058 8.294 8.230 0.209 0.119 0.436 25 S N 2.412 118.078 115.700 -0.056 0.000 2.545 25 S HA 0.054 4.235 4.470 -0.557 -0.045 0.275 25 S C -1.001 173.603 174.600 0.006 0.000 1.299 25 S CA -0.052 57.995 58.200 -0.256 0.000 1.048 25 S CB 0.495 63.495 63.200 -0.334 0.000 0.938 25 S HN -0.004 8.262 8.310 -0.075 0.000 0.496 26 F N -0.087 119.926 119.950 0.105 0.000 2.691 26 F HA 0.495 5.060 4.527 0.063 0.000 0.334 26 F C -1.849 174.017 175.800 0.111 0.000 1.107 26 F CA -2.477 55.589 58.000 0.109 0.000 0.991 26 F CB 2.418 41.505 39.000 0.145 0.000 1.400 26 F HN 0.046 7.786 8.300 -0.933 0.000 0.503 27 K N -1.978 118.628 120.400 0.343 0.000 2.331 27 K HA 0.509 4.886 4.320 0.096 0.000 0.238 27 K C -1.256 175.498 176.600 0.256 0.000 1.058 27 K CA -1.979 54.422 56.287 0.190 0.000 0.871 27 K CB 3.760 36.316 32.500 0.094 0.000 1.292 27 K HN -0.257 8.399 8.250 0.394 -0.170 0.470 28 K N 0.471 120.942 120.400 0.119 0.000 2.298 28 K HA -0.134 4.524 4.320 0.127 -0.262 0.280 28 K C 1.119 177.753 176.600 0.056 0.000 1.032 28 K CA 0.952 57.283 56.287 0.073 0.000 0.958 28 K CB 0.130 32.607 32.500 -0.039 0.000 0.978 28 K HN -0.260 8.217 8.250 0.057 -0.193 0.472 29 G N 5.808 114.639 108.800 0.052 0.000 2.213 29 G HA2 -0.419 3.552 3.960 0.018 0.000 0.226 29 G HA3 -0.419 3.555 3.960 0.024 0.000 0.226 29 G C -1.409 173.519 174.900 0.046 0.000 0.992 29 G CA -0.409 44.711 45.100 0.033 0.000 0.632 29 G HN 0.331 8.656 8.290 0.059 0.000 0.511 30 E N 2.062 122.307 120.200 0.075 0.000 2.259 30 E HA 0.029 4.410 4.350 0.051 0.000 0.281 30 E C -0.760 175.855 176.600 0.025 0.000 1.027 30 E CA -1.134 55.305 56.400 0.064 0.000 0.838 30 E CB 1.031 30.802 29.700 0.118 0.000 1.066 30 E HN -0.630 7.718 8.360 0.110 0.078 0.401 31 R N 3.735 124.247 120.500 0.020 0.000 2.531 31 R HA 0.219 4.698 4.340 0.026 -0.123 0.273 31 R C -0.359 175.942 176.300 0.001 0.000 1.070 31 R CA -0.229 55.883 56.100 0.020 0.000 1.112 31 R CB 1.311 31.631 30.300 0.033 0.000 1.049 31 R HN 0.358 8.644 8.270 0.026 0.000 0.508 32 L N 0.299 121.533 121.223 0.018 0.000 2.476 32 L HA 0.240 4.575 4.340 -0.009 0.000 0.269 32 L C -1.559 175.356 176.870 0.075 0.000 0.965 32 L CA -0.525 54.316 54.840 0.002 0.000 0.845 32 L CB 3.092 45.092 42.059 -0.100 0.000 1.259 32 L HN -0.300 7.968 8.230 0.063 0.000 0.403 33 Q N 4.586 124.440 119.800 0.090 0.000 2.409 33 Q HA -0.069 4.348 4.340 0.128 0.000 0.240 33 Q C -0.130 175.921 176.000 0.086 0.000 1.226 33 Q CA -0.501 55.374 55.803 0.120 0.000 0.895 33 Q CB 0.020 28.858 28.738 0.166 0.000 1.491 33 Q HN -0.054 8.262 8.270 0.076 0.000 0.509 34 I N 6.512 127.100 120.570 0.031 0.000 2.932 34 I HA -0.454 3.679 4.170 -0.062 0.000 0.295 34 I C -0.402 175.681 176.117 -0.057 0.000 1.227 34 I CA 1.508 62.746 61.300 -0.103 0.000 1.429 34 I CB -0.867 36.859 38.000 -0.458 0.000 1.339 34 I HN -0.014 8.251 8.210 0.092 0.000 0.589 35 V N 6.646 126.526 119.914 -0.055 0.000 3.654 35 V HA 0.153 4.257 4.120 -0.027 0.000 0.204 35 V C -0.639 175.394 176.094 -0.101 0.000 1.135 35 V CA -0.365 61.911 62.300 -0.040 0.000 1.368 35 V CB 1.076 32.907 31.823 0.015 0.000 1.519 35 V HN 0.279 8.441 8.190 -0.047 0.000 0.496 36 N N 0.487 119.124 118.700 -0.106 0.000 2.284 36 N HA 0.157 4.791 4.740 -0.176 0.000 0.300 36 N C -2.438 172.930 175.510 -0.236 0.000 1.047 36 N CA -0.886 52.072 53.050 -0.154 0.000 0.821 36 N CB 2.107 40.536 38.487 -0.098 0.000 1.337 36 N HN -0.104 8.239 8.380 -0.061 0.000 0.482 37 N N 0.536 119.012 118.700 -0.373 0.000 4.937 37 N HA 0.094 4.641 4.740 -0.320 0.000 0.165 37 N C -1.890 173.245 175.510 -0.626 0.000 1.017 37 N CA 0.782 53.468 53.050 -0.607 0.000 1.167 37 N CB 1.198 38.861 38.487 -1.375 0.000 1.558 37 N HN 0.320 8.503 8.380 -0.328 0.000 0.908 38 T N 0.125 114.467 114.554 -0.352 0.000 5.303 38 T HA 0.057 4.257 4.350 -0.250 0.000 0.327 38 T C -1.373 173.288 174.700 -0.065 0.000 0.894 38 T CA 1.234 63.204 62.100 -0.216 0.000 0.495 38 T CB -0.521 68.235 68.868 -0.186 0.000 0.575 38 T HN 0.049 8.161 8.240 -0.214 0.000 0.269 39 E N 0.087 120.291 120.200 0.007 0.000 3.566 39 E HA 0.151 4.520 4.350 0.031 0.000 0.241 39 E C -0.176 176.488 176.600 0.106 0.000 1.208 39 E CA 0.385 56.812 56.400 0.046 0.000 1.773 39 E CB 0.917 30.632 29.700 0.026 0.000 1.818 39 E HN 0.050 8.429 8.360 0.031 0.000 0.865 40 G N 0.552 109.450 108.800 0.164 0.000 2.583 40 G HA2 0.181 4.224 3.960 0.138 0.000 0.280 40 G HA3 0.181 4.259 3.960 0.195 0.000 0.280 40 G C -1.178 173.872 174.900 0.251 0.000 1.376 40 G CA -0.416 44.797 45.100 0.189 0.000 1.043 40 G HN -0.130 8.259 8.290 0.165 0.000 0.538 41 D N -1.401 119.074 120.400 0.125 0.000 2.363 41 D HA 0.097 4.658 4.640 -0.132 0.000 0.214 41 D C -1.267 174.657 176.300 -0.627 0.000 1.093 41 D CA -0.097 53.786 54.000 -0.195 0.000 0.837 41 D CB 0.616 41.262 40.800 -0.257 0.000 0.948 41 D HN 0.107 8.582 8.370 0.175 0.000 0.507 42 W N -1.349 119.860 121.300 -0.152 0.000 2.538 42 W HA 0.014 4.449 4.660 -0.375 0.000 0.322 42 W C -1.182 175.402 176.519 0.109 0.000 1.028 42 W CA -0.732 56.505 57.345 -0.180 0.000 1.228 42 W CB 1.930 31.346 29.460 -0.074 0.000 1.356 42 W HN -0.648 7.618 8.180 0.266 0.074 0.452 43 W N 2.062 123.389 121.300 0.045 0.000 2.762 43 W HA 0.364 4.994 4.660 -0.051 0.000 0.355 43 W C -1.621 174.915 176.519 0.029 0.000 1.124 43 W CA -3.481 53.845 57.345 -0.031 0.000 1.141 43 W CB 2.230 31.607 29.460 -0.139 0.000 1.432 43 W HN 0.138 8.203 8.180 -0.192 0.000 0.586 44 L N -0.207 121.142 121.223 0.210 0.000 2.296 44 L HA 0.282 4.848 4.340 0.376 0.000 0.286 44 L C -2.632 174.359 176.870 0.202 0.000 1.023 44 L CA -1.352 53.615 54.840 0.212 0.000 0.812 44 L CB 1.973 44.071 42.059 0.065 0.000 1.223 44 L HN -0.188 8.133 8.230 0.152 0.000 0.421 45 A N 4.914 127.879 122.820 0.242 0.000 2.387 45 A HA 0.609 5.125 4.320 0.127 -0.120 0.298 45 A C -2.433 175.278 177.584 0.211 0.000 1.165 45 A CA -2.138 49.999 52.037 0.165 0.000 0.814 45 A CB 3.589 22.646 19.000 0.096 0.000 1.357 45 A HN 0.163 8.509 8.150 0.327 0.000 0.443 46 H N -0.213 118.903 119.070 0.077 0.000 2.840 46 H HA 0.560 5.306 4.556 0.089 -0.137 0.340 46 H C -0.369 174.995 175.328 0.059 0.000 1.004 46 H CA -1.270 54.823 56.048 0.074 0.000 1.288 46 H CB 2.596 32.395 29.762 0.062 0.000 1.607 46 H HN -0.063 8.224 8.280 0.183 0.103 0.522 47 S N 7.583 122.997 115.700 -0.477 0.000 2.549 47 S HA 0.167 4.546 4.470 -0.151 0.000 0.279 47 S C -0.541 173.779 174.600 -0.466 0.000 1.321 47 S CA 0.717 58.722 58.200 -0.325 0.000 1.054 47 S CB 1.025 64.120 63.200 -0.174 0.000 0.899 47 S HN -0.175 7.896 8.310 -0.398 0.000 0.497 48 L N 1.576 122.714 121.223 -0.142 0.000 2.805 48 L HA 0.160 4.536 4.340 0.061 0.000 0.237 48 L C 0.325 177.192 176.870 -0.005 0.000 1.252 48 L CA 0.532 55.368 54.840 -0.006 0.000 1.064 48 L CB -0.897 41.202 42.059 0.067 0.000 1.361 48 L HN 0.351 8.540 8.230 -0.070 0.000 0.474 49 T N -0.789 113.737 114.554 -0.046 0.000 3.348 49 T HA -0.063 4.291 4.350 0.006 0.000 0.233 49 T C 1.232 175.931 174.700 -0.003 0.000 0.960 49 T CA 2.120 64.213 62.100 -0.011 0.000 1.343 49 T CB 0.035 68.897 68.868 -0.012 0.000 1.068 49 T HN -0.218 7.844 8.240 -0.113 0.111 0.410 50 T N -0.605 113.939 114.554 -0.018 0.000 3.010 50 T HA 0.062 4.421 4.350 0.016 0.000 0.252 50 T C 0.848 175.565 174.700 0.029 0.000 1.047 50 T CA 0.204 62.307 62.100 0.006 0.000 1.140 50 T CB 0.511 69.380 68.868 0.002 0.000 0.885 50 T HN -0.492 7.723 8.240 -0.042 0.000 0.464 51 G N 2.155 110.957 108.800 0.004 0.000 2.618 51 G HA2 -0.258 3.873 3.960 0.286 0.000 0.180 51 G HA3 -0.258 3.812 3.960 0.184 0.000 0.180 51 G C -1.322 173.692 174.900 0.189 0.000 1.092 51 G CA -0.355 44.847 45.100 0.170 0.000 0.856 51 G HN -0.109 8.128 8.290 -0.088 0.000 0.496 52 Q N -1.609 118.214 119.800 0.039 0.000 2.633 52 Q HA 0.465 4.887 4.340 0.137 0.000 0.292 52 Q C -1.432 174.647 176.000 0.131 0.000 1.089 52 Q CA -2.202 53.655 55.803 0.091 0.000 0.811 52 Q CB 3.441 32.197 28.738 0.030 0.000 1.472 52 Q HN -0.115 8.059 8.270 -0.159 0.000 0.464 53 T N 0.535 115.168 114.554 0.132 0.000 2.940 53 T HA 0.510 5.120 4.350 0.220 -0.128 0.288 53 T C -0.795 173.962 174.700 0.096 0.000 1.033 53 T CA -1.527 60.674 62.100 0.169 0.000 1.033 53 T CB 1.838 70.825 68.868 0.199 0.000 1.079 53 T HN -0.032 8.265 8.240 0.094 0.000 0.496 54 G N 0.748 109.645 108.800 0.162 0.000 2.505 54 G HA2 0.236 4.360 3.960 -0.077 0.000 0.292 54 G HA3 0.236 4.324 3.960 0.155 -0.035 0.292 54 G C -1.613 173.505 174.900 0.364 0.000 1.332 54 G CA 0.363 45.539 45.100 0.127 0.000 1.286 54 G HN -0.075 8.366 8.290 0.252 0.000 0.606 55 Y N 4.848 125.308 120.300 0.266 0.000 2.650 55 Y HA 0.062 4.927 4.550 0.279 -0.148 0.342 55 Y C 0.352 176.531 175.900 0.466 0.000 1.110 55 Y CA -1.395 56.906 58.100 0.335 0.000 1.438 55 Y CB -1.161 37.491 38.460 0.319 0.000 1.181 55 Y HN 0.020 8.149 8.280 -0.252 0.000 0.526 56 I N -0.899 119.946 120.570 0.459 0.000 2.392 56 I HA 0.547 5.047 4.170 0.550 0.000 0.295 56 I C -1.945 174.023 176.117 -0.247 0.000 0.985 56 I CA -3.774 57.702 61.300 0.293 0.000 1.221 56 I CB 1.227 39.303 38.000 0.126 0.000 1.366 56 I HN -0.014 8.425 8.210 0.381 0.000 0.467 57 P HA 0.159 3.414 4.420 -2.121 -0.108 0.272 57 P C 0.107 176.766 177.300 -1.069 0.000 1.223 57 P CA -0.614 61.580 63.100 -1.511 0.000 0.784 57 P CB 0.532 31.171 31.700 -1.768 0.000 0.923 58 S N 1.564 116.467 115.700 -1.329 0.000 2.425 58 S HA -0.260 3.321 4.470 -1.481 0.000 0.225 58 S C 1.736 175.970 174.600 -0.610 0.000 1.024 58 S CA 2.554 59.968 58.200 -1.310 0.000 0.951 58 S CB 0.109 62.370 63.200 -1.565 0.000 0.796 58 S HN 0.337 7.777 8.310 -1.451 0.000 0.498 59 N N 0.721 119.085 118.700 -0.560 0.000 2.453 59 N HA -0.167 4.418 4.740 -0.257 0.000 0.183 59 N C 0.249 175.686 175.510 -0.122 0.000 1.041 59 N CA 2.490 55.342 53.050 -0.330 0.000 0.900 59 N CB -0.146 38.117 38.487 -0.374 0.000 0.961 59 N HN 0.389 8.317 8.380 -0.753 0.000 0.443 60 Y N -4.315 115.771 120.300 -0.356 0.000 2.571 60 Y HA 0.160 4.702 4.550 -0.014 0.000 0.275 60 Y C -1.073 174.935 175.900 0.179 0.000 1.179 60 Y CA -2.471 55.623 58.100 -0.010 0.000 1.242 60 Y CB -0.253 38.270 38.460 0.106 0.000 1.126 60 Y HN -0.731 7.250 8.280 -0.242 0.154 0.524 61 V N -1.100 118.916 119.914 0.171 0.000 3.258 61 V HA 0.810 5.338 4.120 0.220 -0.276 0.299 61 V C -2.505 173.734 176.094 0.241 0.000 1.376 61 V CA -3.250 59.161 62.300 0.185 0.000 1.063 61 V CB 4.264 36.148 31.823 0.101 0.000 1.103 61 V HN -0.552 7.476 8.190 0.033 0.182 0.451 62 A N 0.378 123.402 122.820 0.340 0.000 2.583 62 A HA 0.474 5.073 4.320 0.464 0.000 0.292 62 A C -3.605 173.886 177.584 -0.155 0.000 1.045 62 A CA -1.306 50.889 52.037 0.264 0.000 0.672 62 A CB 1.457 20.535 19.000 0.130 0.000 1.283 62 A HN -0.232 8.118 8.150 0.332 0.000 0.419 63 P HA -0.011 3.123 4.420 -2.143 0.000 0.266 63 P C -1.469 175.554 177.300 -0.461 0.000 1.215 63 P CA 0.143 62.596 63.100 -1.077 0.000 0.763 63 P CB -0.303 31.005 31.700 -0.653 0.000 0.806 64 S N 0.000 115.464 115.700 -0.393 0.000 0.000 64 S HA 0.000 4.379 4.470 -0.152 0.000 0.000 64 S CA 0.000 58.091 58.200 -0.181 0.000 0.000 64 S CB 0.000 63.134 63.200 -0.110 0.000 0.000 64 S HN 0.000 8.003 8.310 -0.512 0.000 0.000