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 1srm_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 4.423 4.350 0.122 0.000 0.228 9 T C 0.000 174.763 174.700 0.106 0.000 1.109 9 T CA 0.000 62.185 62.100 0.142 0.000 1.349 9 T CB 0.000 68.883 68.868 0.025 0.000 0.612 10 F N 2.483 122.436 119.950 0.004 0.000 2.377 10 F HA 0.267 4.872 4.527 0.013 -0.070 0.335 10 F C -1.484 174.300 175.800 -0.027 0.000 1.099 10 F CA -0.966 57.036 58.000 0.003 0.000 1.072 10 F CB 1.933 40.949 39.000 0.026 0.000 1.417 10 F HN -0.409 8.191 8.300 0.499 0.000 0.495 11 V N -3.346 116.654 119.914 0.144 0.000 2.925 11 V HA 0.218 4.355 4.120 0.027 0.000 0.311 11 V C -1.366 174.728 176.094 0.002 0.000 1.104 11 V CA -2.423 59.900 62.300 0.038 0.000 0.954 11 V CB 2.933 34.756 31.823 -0.000 0.000 1.022 11 V HN 0.022 8.334 8.190 0.203 0.000 0.427 12 A N 5.218 128.017 122.820 -0.035 0.000 2.666 12 A HA 0.195 4.508 4.320 -0.164 -0.091 0.301 12 A C 0.537 178.154 177.584 0.054 0.000 1.470 12 A CA -0.461 51.564 52.037 -0.021 0.000 1.159 12 A CB -0.887 18.199 19.000 0.144 0.000 1.116 12 A HN 0.660 8.801 8.150 -0.015 0.000 0.548 13 L N 4.221 125.462 121.223 0.029 0.000 1.990 13 L HA -0.340 3.860 4.340 -0.233 0.000 0.213 13 L C 0.048 176.644 176.870 -0.458 0.000 1.072 13 L CA 2.967 57.693 54.840 -0.191 0.000 0.755 13 L CB 0.381 42.404 42.059 -0.061 0.000 0.889 13 L HN 0.231 8.438 8.230 0.068 0.063 0.432 14 Y N -6.040 114.239 120.300 -0.035 0.000 2.659 14 Y HA 0.047 4.503 4.550 -0.156 0.000 0.333 14 Y C -0.219 175.648 175.900 -0.055 0.000 1.064 14 Y CA -1.477 56.490 58.100 -0.223 0.000 1.141 14 Y CB 2.795 40.771 38.460 -0.805 0.000 1.316 14 Y HN -0.729 7.733 8.280 0.304 0.000 0.509 15 D N 1.718 122.131 120.400 0.021 0.000 2.845 15 D HA -0.013 4.729 4.640 0.003 -0.100 0.235 15 D C -0.737 175.474 176.300 -0.149 0.000 1.158 15 D CA -0.613 53.360 54.000 -0.044 0.000 0.990 15 D CB -2.206 38.571 40.800 -0.039 0.000 1.094 15 D HN 0.190 8.565 8.370 0.010 0.000 0.486 16 Y N 1.465 121.533 120.300 -0.386 0.000 2.996 16 Y HA -0.444 4.355 4.550 0.414 0.000 0.367 16 Y C -0.131 175.644 175.900 -0.210 0.000 1.251 16 Y CA 0.161 58.160 58.100 -0.169 0.000 1.614 16 Y CB 0.457 38.558 38.460 -0.598 0.000 1.123 16 Y HN -0.619 7.547 8.280 -0.080 0.067 0.571 17 E N 9.619 129.747 120.200 -0.121 0.000 2.206 17 E HA 0.093 4.217 4.350 -0.378 0.000 0.244 17 E C -0.833 175.461 176.600 -0.510 0.000 1.055 17 E CA -1.032 55.178 56.400 -0.316 0.000 0.970 17 E CB -0.365 29.294 29.700 -0.068 0.000 1.256 17 E HN 0.239 8.834 8.360 0.392 0.000 0.456 18 S N 3.464 118.535 115.700 -1.047 0.000 2.579 18 S HA -0.154 4.110 4.470 -0.345 0.000 0.275 18 S C 0.098 174.569 174.600 -0.215 0.000 1.345 18 S CA 0.099 57.922 58.200 -0.628 0.000 1.031 18 S CB 0.968 63.835 63.200 -0.556 0.000 0.892 18 S HN -0.052 7.497 8.310 -1.269 0.000 0.529 19 R N 2.898 123.359 120.500 -0.065 0.000 2.221 19 R HA 0.204 4.510 4.340 -0.057 0.000 0.195 19 R C 0.191 176.479 176.300 -0.019 0.000 0.956 19 R CA 0.548 56.625 56.100 -0.037 0.000 1.064 19 R CB 0.884 31.179 30.300 -0.008 0.000 1.049 19 R HN 0.581 8.853 8.270 0.004 0.000 0.534 20 T N -0.763 113.795 114.554 0.007 0.000 2.874 20 T HA 0.116 4.473 4.350 0.011 0.000 0.281 20 T C 0.259 174.974 174.700 0.025 0.000 0.994 20 T CA -1.426 60.688 62.100 0.023 0.000 1.015 20 T CB 1.583 70.480 68.868 0.048 0.000 1.028 20 T HN -0.623 7.632 8.240 0.026 0.000 0.523 21 E N 0.281 120.497 120.200 0.026 0.000 2.216 21 E HA -0.275 4.080 4.350 0.008 0.000 0.192 21 E C 0.373 177.002 176.600 0.049 0.000 0.988 21 E CA 1.926 58.340 56.400 0.023 0.000 0.834 21 E CB -0.359 29.351 29.700 0.017 0.000 0.772 21 E HN 0.382 8.757 8.360 0.025 0.000 0.479 22 T N 1.195 115.797 114.554 0.080 0.000 2.529 22 T HA -0.286 4.109 4.350 0.075 0.000 0.261 22 T C 0.752 175.533 174.700 0.134 0.000 1.110 22 T CA 2.267 64.436 62.100 0.115 0.000 1.192 22 T CB -0.242 68.744 68.868 0.197 0.000 0.864 22 T HN -0.318 7.943 8.240 0.077 0.025 0.407 23 D N 1.318 121.859 120.400 0.235 0.000 2.531 23 D HA -0.138 4.791 4.640 0.316 -0.099 0.239 23 D C -0.997 175.415 176.300 0.186 0.000 1.144 23 D CA 0.952 55.139 54.000 0.312 0.000 0.869 23 D CB -0.230 40.869 40.800 0.498 0.000 1.160 23 D HN -0.268 8.257 8.370 0.258 0.000 0.484 24 L N 4.395 125.736 121.223 0.196 0.000 2.325 24 L HA -0.028 4.354 4.340 0.069 0.000 0.284 24 L C 0.029 176.995 176.870 0.160 0.000 1.089 24 L CA 0.003 54.926 54.840 0.139 0.000 0.836 24 L CB 0.138 42.277 42.059 0.133 0.000 1.184 24 L HN 0.114 8.373 8.230 0.223 0.105 0.444 25 S N 3.703 119.383 115.700 -0.034 0.000 2.498 25 S HA -0.083 4.103 4.470 -0.473 0.000 0.281 25 S C -0.339 174.208 174.600 -0.088 0.000 1.265 25 S CA 0.670 58.723 58.200 -0.244 0.000 1.071 25 S CB 0.140 63.165 63.200 -0.291 0.000 0.894 25 S HN 0.067 8.348 8.310 -0.049 0.000 0.491 26 F N 2.064 122.074 119.950 0.099 0.000 2.611 26 F HA 0.369 4.999 4.527 0.055 -0.070 0.374 26 F C -1.533 174.311 175.800 0.072 0.000 1.110 26 F CA -2.661 55.391 58.000 0.087 0.000 1.090 26 F CB 2.049 41.120 39.000 0.118 0.000 1.388 26 F HN -0.274 7.295 8.300 -1.218 0.000 0.501 27 K N -1.217 119.391 120.400 0.347 0.000 2.395 27 K HA 0.195 4.583 4.320 0.114 0.000 0.247 27 K C -1.230 175.513 176.600 0.238 0.000 0.973 27 K CA -2.066 54.338 56.287 0.194 0.000 0.828 27 K CB 3.782 36.339 32.500 0.095 0.000 1.272 27 K HN 0.144 8.627 8.250 0.390 0.000 0.439 28 K N 4.554 125.038 120.400 0.140 0.000 2.250 28 K HA -0.223 4.435 4.320 0.110 -0.273 0.277 28 K C 0.326 176.955 176.600 0.049 0.000 1.091 28 K CA 1.558 57.892 56.287 0.077 0.000 1.046 28 K CB -1.562 30.931 32.500 -0.011 0.000 0.982 28 K HN -0.040 8.442 8.250 0.091 -0.177 0.429 29 G N 5.635 114.468 108.800 0.054 0.000 2.198 29 G HA2 -0.269 3.701 3.960 0.016 0.000 0.156 29 G HA3 -0.269 3.705 3.960 0.023 0.000 0.156 29 G C -1.182 173.745 174.900 0.046 0.000 1.012 29 G CA -0.507 44.612 45.100 0.032 0.000 0.692 29 G HN 0.177 8.510 8.290 0.072 0.000 0.492 30 E N 0.173 120.418 120.200 0.075 0.000 2.280 30 E HA 0.074 4.461 4.350 0.062 0.000 0.264 30 E C -0.608 176.021 176.600 0.047 0.000 1.064 30 E CA -0.940 55.505 56.400 0.076 0.000 0.900 30 E CB 1.801 31.583 29.700 0.136 0.000 1.123 30 E HN -0.266 8.155 8.360 0.102 0.000 0.418 31 R N -0.169 120.357 120.500 0.044 0.000 2.308 31 R HA 0.060 4.421 4.340 0.034 0.000 0.305 31 R C -1.216 175.101 176.300 0.028 0.000 1.053 31 R CA -0.068 56.053 56.100 0.035 0.000 0.957 31 R CB 0.536 30.857 30.300 0.036 0.000 1.022 31 R HN 0.165 8.464 8.270 0.048 0.000 0.461 32 L N 2.343 123.581 121.223 0.025 0.000 2.528 32 L HA 0.156 4.507 4.340 0.017 0.000 0.267 32 L C -1.389 175.509 176.870 0.046 0.000 0.961 32 L CA 0.094 54.939 54.840 0.008 0.000 0.866 32 L CB 3.161 45.168 42.059 -0.086 0.000 1.248 32 L HN 0.356 8.610 8.230 0.040 0.000 0.404 33 Q N 4.868 124.714 119.800 0.076 0.000 2.664 33 Q HA 0.050 4.447 4.340 0.096 0.000 0.223 33 Q C -0.187 175.835 176.000 0.036 0.000 1.298 33 Q CA -1.270 54.588 55.803 0.091 0.000 0.965 33 Q CB -0.484 28.343 28.738 0.148 0.000 1.510 33 Q HN 0.011 8.333 8.270 0.087 0.000 0.567 34 I N 4.716 125.263 120.570 -0.039 0.000 3.017 34 I HA -0.515 3.576 4.170 -0.131 0.000 0.310 34 I C -0.306 175.742 176.117 -0.115 0.000 1.220 34 I CA 1.925 63.115 61.300 -0.183 0.000 1.450 34 I CB -0.967 36.642 38.000 -0.651 0.000 1.317 34 I HN 0.005 8.196 8.210 0.007 0.023 0.570 35 V N 7.871 127.735 119.914 -0.084 0.000 3.608 35 V HA -0.045 4.037 4.120 -0.062 0.000 0.203 35 V C 0.498 176.525 176.094 -0.111 0.000 1.154 35 V CA -0.538 61.725 62.300 -0.062 0.000 1.386 35 V CB 0.530 32.348 31.823 -0.008 0.000 1.486 35 V HN 0.397 8.554 8.190 -0.055 0.000 0.491 36 N N 1.971 120.621 118.700 -0.085 0.000 2.476 36 N HA 0.038 4.671 4.740 -0.178 0.000 0.287 36 N C -1.844 173.423 175.510 -0.406 0.000 1.262 36 N CA -0.176 52.775 53.050 -0.165 0.000 0.980 36 N CB 0.839 39.286 38.487 -0.066 0.000 1.163 36 N HN 0.069 8.442 8.380 -0.011 0.000 0.592 37 N N -4.187 114.114 118.700 -0.664 0.000 4.193 37 N HA 0.018 2.987 4.740 -2.951 0.000 0.161 37 N C -1.857 173.033 175.510 -1.033 0.000 1.406 37 N CA -0.054 51.956 53.050 -1.733 0.000 0.884 37 N CB 0.447 37.751 38.487 -1.972 0.000 1.738 37 N HN -0.022 8.098 8.380 -0.433 0.000 0.780 38 T N 0.274 114.501 114.554 -0.544 0.000 3.244 38 T HA 0.010 4.245 4.350 -0.191 0.000 0.186 38 T C -0.026 174.690 174.700 0.028 0.000 0.768 38 T CA 0.923 62.926 62.100 -0.162 0.000 2.211 38 T CB 1.014 69.866 68.868 -0.028 0.000 2.114 38 T HN -0.173 7.802 8.240 -0.443 0.000 0.420 39 E N 0.325 120.634 120.200 0.180 0.000 2.283 39 E HA 0.138 4.604 4.350 0.194 0.000 0.271 39 E C 0.312 177.155 176.600 0.405 0.000 1.031 39 E CA -0.660 55.880 56.400 0.234 0.000 0.868 39 E CB 1.827 31.616 29.700 0.149 0.000 1.094 39 E HN -0.021 8.438 8.360 0.165 0.000 0.401 40 G N 3.101 112.088 108.800 0.311 0.000 2.198 40 G HA2 -0.272 3.790 3.960 0.169 0.000 0.280 40 G HA3 -0.272 3.725 3.960 0.062 0.000 0.280 40 G C -1.062 173.845 174.900 0.012 0.000 0.954 40 G CA 0.989 46.178 45.100 0.148 0.000 1.281 40 G HN 0.540 8.975 8.290 0.242 0.000 0.373 41 D N 2.288 122.634 120.400 -0.089 0.000 3.208 41 D HA 0.125 4.778 4.640 0.023 0.000 0.138 41 D C -1.257 174.795 176.300 -0.413 0.000 1.289 41 D CA 0.150 54.141 54.000 -0.015 0.000 1.530 41 D CB 1.975 42.940 40.800 0.274 0.000 1.601 41 D HN -0.543 7.710 8.370 -0.193 0.000 0.238 42 W N -0.441 120.739 121.300 -0.201 0.000 2.387 42 W HA 0.295 4.720 4.660 -0.391 0.000 0.285 42 W C -0.739 175.811 176.519 0.050 0.000 1.011 42 W CA -0.931 56.286 57.345 -0.213 0.000 1.576 42 W CB 0.558 29.932 29.460 -0.143 0.000 1.540 42 W HN 0.040 8.433 8.180 0.354 0.000 0.383 43 W N 1.082 122.428 121.300 0.076 0.000 2.161 43 W HA 0.146 4.866 4.660 0.099 0.000 0.344 43 W C -1.269 175.323 176.519 0.122 0.000 1.262 43 W CA -2.597 54.785 57.345 0.063 0.000 1.270 43 W CB 0.421 29.840 29.460 -0.069 0.000 1.126 43 W HN -0.067 7.719 8.180 -0.655 0.000 0.598 44 L N -0.328 121.104 121.223 0.347 0.000 2.379 44 L HA 0.198 4.790 4.340 0.239 -0.109 0.269 44 L C -2.043 174.890 176.870 0.104 0.000 1.084 44 L CA -1.381 53.584 54.840 0.209 0.000 0.802 44 L CB 2.943 45.078 42.059 0.126 0.000 1.175 44 L HN -0.118 8.302 8.230 0.317 0.000 0.448 45 A N 1.658 124.514 122.820 0.059 0.000 2.413 45 A HA 0.443 4.783 4.320 0.033 0.000 0.307 45 A C -2.637 174.993 177.584 0.076 0.000 1.087 45 A CA -1.661 50.402 52.037 0.044 0.000 0.750 45 A CB 3.201 22.206 19.000 0.009 0.000 1.296 45 A HN 0.320 8.494 8.150 0.040 0.000 0.423 46 H N 1.883 120.943 119.070 -0.017 0.000 2.689 46 H HA 0.658 5.361 4.556 -0.012 -0.154 0.346 46 H C -0.325 175.005 175.328 0.003 0.000 1.037 46 H CA -1.752 54.290 56.048 -0.010 0.000 1.234 46 H CB 3.089 32.842 29.762 -0.015 0.000 1.572 46 H HN 0.082 8.340 8.280 0.145 0.109 0.524 47 S N 6.081 121.542 115.700 -0.397 0.000 2.565 47 S HA 0.170 4.616 4.470 -0.040 0.000 0.276 47 S C 0.420 174.874 174.600 -0.243 0.000 1.326 47 S CA -0.404 57.669 58.200 -0.213 0.000 1.045 47 S CB 1.105 64.209 63.200 -0.160 0.000 0.918 47 S HN 0.044 8.072 8.310 -0.470 0.000 0.505 48 L N 6.726 127.969 121.223 0.032 0.000 2.873 48 L HA 0.113 4.640 4.340 0.312 0.000 0.236 48 L C -0.173 176.729 176.870 0.053 0.000 1.375 48 L CA 0.118 55.037 54.840 0.132 0.000 1.239 48 L CB -1.762 40.366 42.059 0.116 0.000 1.603 48 L HN 0.575 8.830 8.230 0.042 0.000 0.430 49 T N 0.553 115.102 114.554 -0.009 0.000 3.364 49 T HA 0.111 4.470 4.350 0.015 0.000 0.179 49 T C 1.170 175.869 174.700 -0.003 0.000 0.939 49 T CA 1.100 63.197 62.100 -0.006 0.000 1.094 49 T CB 0.684 69.537 68.868 -0.024 0.000 1.532 49 T HN -0.160 7.937 8.240 -0.096 0.086 0.346 50 T N -0.044 114.492 114.554 -0.031 0.000 2.939 50 T HA 0.145 4.500 4.350 0.007 0.000 0.254 50 T C 0.994 175.693 174.700 -0.001 0.000 1.041 50 T CA 0.614 62.707 62.100 -0.011 0.000 1.142 50 T CB 0.954 69.811 68.868 -0.018 0.000 0.874 50 T HN 0.029 8.235 8.240 -0.057 0.000 0.452 51 G N 1.836 110.594 108.800 -0.070 0.000 2.325 51 G HA2 -0.170 3.813 3.960 0.038 0.000 0.214 51 G HA3 -0.170 3.854 3.960 0.107 0.000 0.214 51 G C -1.196 173.662 174.900 -0.070 0.000 1.087 51 G CA -0.510 44.588 45.100 -0.003 0.000 0.811 51 G HN -0.301 7.903 8.290 -0.144 0.000 0.486 52 Q N -0.650 119.040 119.800 -0.182 0.000 2.256 52 Q HA 0.242 4.552 4.340 -0.050 0.000 0.232 52 Q C -1.236 174.697 176.000 -0.113 0.000 0.965 52 Q CA -0.640 55.101 55.803 -0.104 0.000 0.908 52 Q CB 1.511 30.200 28.738 -0.082 0.000 1.209 52 Q HN 0.012 8.125 8.270 -0.263 0.000 0.489 53 T N 0.486 115.001 114.554 -0.066 0.000 2.924 53 T HA 0.627 5.094 4.350 -0.046 -0.145 0.291 53 T C -0.966 173.673 174.700 -0.102 0.000 1.045 53 T CA -1.551 60.501 62.100 -0.080 0.000 1.015 53 T CB 2.477 71.279 68.868 -0.110 0.000 1.103 53 T HN -0.037 8.170 8.240 -0.054 0.000 0.496 54 G N 0.397 109.126 108.800 -0.118 0.000 2.552 54 G HA2 0.325 4.417 3.960 -0.049 0.000 0.288 54 G HA3 0.325 4.380 3.960 0.103 -0.034 0.288 54 G C -1.794 173.125 174.900 0.033 0.000 1.358 54 G CA 0.361 45.449 45.100 -0.019 0.000 1.305 54 G HN -0.158 8.061 8.290 -0.119 0.000 0.602 55 Y N 5.557 126.003 120.300 0.245 0.000 2.730 55 Y HA -0.227 4.454 4.550 0.218 0.000 0.354 55 Y C 0.145 176.232 175.900 0.312 0.000 1.139 55 Y CA 1.160 59.418 58.100 0.263 0.000 1.516 55 Y CB -0.865 37.750 38.460 0.259 0.000 1.204 55 Y HN 0.068 8.359 8.280 0.019 0.000 0.520 56 I N 0.225 120.987 120.570 0.321 0.000 2.315 56 I HA 0.459 4.827 4.170 0.330 0.000 0.291 56 I C -2.270 173.726 176.117 -0.201 0.000 1.006 56 I CA -4.098 57.315 61.300 0.188 0.000 1.265 56 I CB 1.072 39.133 38.000 0.101 0.000 1.387 56 I HN 0.009 8.378 8.210 0.264 0.000 0.475 57 P HA 0.105 3.736 4.420 -1.494 -0.107 0.268 57 P C 0.978 177.682 177.300 -0.993 0.000 1.204 57 P CA -0.550 61.749 63.100 -1.336 0.000 0.768 57 P CB 0.369 30.780 31.700 -2.148 0.000 0.842 58 S N 5.161 120.091 115.700 -1.284 0.000 2.423 58 S HA -0.341 3.295 4.470 -1.390 0.000 0.231 58 S C 1.652 175.838 174.600 -0.690 0.000 1.014 58 S CA 3.560 60.906 58.200 -1.424 0.000 0.965 58 S CB -0.595 61.224 63.200 -2.301 0.000 0.785 58 S HN 0.358 7.709 8.310 -1.414 0.110 0.495 59 N N 0.355 118.681 118.700 -0.623 0.000 2.512 59 N HA -0.160 4.484 4.740 -0.160 0.000 0.183 59 N C 0.102 175.696 175.510 0.140 0.000 1.073 59 N CA 2.040 54.930 53.050 -0.268 0.000 0.911 59 N CB 0.128 38.388 38.487 -0.378 0.000 0.964 59 N HN -0.176 7.641 8.380 -0.887 0.032 0.447 60 Y N -4.199 115.988 120.300 -0.189 0.000 2.507 60 Y HA 0.163 4.980 4.550 0.445 0.000 0.254 60 Y C -1.180 174.794 175.900 0.124 0.000 1.171 60 Y CA -2.827 55.364 58.100 0.152 0.000 1.238 60 Y CB 0.383 38.962 38.460 0.199 0.000 1.148 60 Y HN -0.430 7.524 8.280 -0.242 0.181 0.525 61 V N -0.528 119.453 119.914 0.110 0.000 3.141 61 V HA 0.958 5.384 4.120 0.062 -0.269 0.312 61 V C -2.265 173.924 176.094 0.157 0.000 1.157 61 V CA -3.880 58.460 62.300 0.068 0.000 1.041 61 V CB 4.244 36.049 31.823 -0.030 0.000 1.071 61 V HN -0.729 7.282 8.190 0.004 0.181 0.441 62 A N 1.245 124.208 122.820 0.238 0.000 2.582 62 A HA 0.456 4.948 4.320 0.288 0.000 0.297 62 A C -3.323 174.269 177.584 0.014 0.000 1.059 62 A CA -1.598 50.555 52.037 0.193 0.000 0.705 62 A CB 1.679 20.725 19.000 0.076 0.000 1.279 62 A HN -0.062 8.231 8.150 0.238 0.000 0.404 63 P HA -0.065 3.582 4.420 -1.288 0.000 0.263 63 P C -0.856 176.257 177.300 -0.312 0.000 1.276 63 P CA -0.311 62.378 63.100 -0.686 0.000 0.986 63 P CB -1.682 29.657 31.700 -0.602 0.000 1.105 64 S N 0.000 115.559 115.700 -0.236 0.000 0.000 64 S HA 0.000 4.415 4.470 -0.092 0.000 0.000 64 S CA 0.000 58.124 58.200 -0.127 0.000 0.000 64 S CB 0.000 63.125 63.200 -0.125 0.000 0.000 64 S HN 0.000 8.157 8.310 -0.255 0.000 0.000