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 1prm_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 4.446 4.350 0.161 0.000 0.228 9 T C 0.000 174.946 174.700 0.409 0.000 1.109 9 T CA 0.000 62.227 62.100 0.212 0.000 1.349 9 T CB 0.000 68.935 68.868 0.111 0.000 0.612 10 F N 4.203 124.148 119.950 -0.007 0.000 2.557 10 F HA 0.364 4.898 4.527 0.012 0.000 0.336 10 F C -1.366 174.425 175.800 -0.015 0.000 1.058 10 F CA -2.112 55.889 58.000 0.002 0.000 0.988 10 F CB 3.415 42.430 39.000 0.025 0.000 1.275 10 F HN 0.054 8.553 8.300 0.332 0.000 0.488 11 V N -0.806 119.157 119.914 0.082 0.000 2.823 11 V HA 0.260 4.399 4.120 0.031 0.000 0.312 11 V C -1.526 174.594 176.094 0.043 0.000 1.072 11 V CA -2.740 59.579 62.300 0.032 0.000 0.937 11 V CB 3.253 35.071 31.823 -0.009 0.000 1.013 11 V HN 0.264 8.453 8.190 -0.002 0.000 0.430 12 A N 5.138 127.982 122.820 0.040 0.000 2.410 12 A HA 0.389 4.960 4.320 0.174 -0.146 0.292 12 A C 0.367 178.048 177.584 0.162 0.000 1.232 12 A CA -0.902 51.238 52.037 0.171 0.000 0.893 12 A CB -0.222 18.997 19.000 0.366 0.000 1.131 12 A HN -0.026 8.141 8.150 0.029 0.000 0.530 13 L N 3.809 125.134 121.223 0.171 0.000 2.291 13 L HA -0.202 4.016 4.340 -0.203 0.000 0.214 13 L C -0.296 176.227 176.870 -0.579 0.000 1.120 13 L CA 1.825 56.580 54.840 -0.142 0.000 0.799 13 L CB 0.422 42.511 42.059 0.050 0.000 0.925 13 L HN -0.065 8.239 8.230 0.288 0.099 0.446 14 Y N -5.722 114.624 120.300 0.078 0.000 2.581 14 Y HA 0.143 4.623 4.550 -0.116 0.000 0.345 14 Y C -2.066 173.756 175.900 -0.130 0.000 1.036 14 Y CA -2.520 55.491 58.100 -0.149 0.000 1.042 14 Y CB 3.607 41.752 38.460 -0.526 0.000 1.289 14 Y HN -0.813 7.718 8.280 0.468 0.030 0.471 15 D N -0.604 119.751 120.400 -0.075 0.000 2.367 15 D HA -0.139 4.506 4.640 -0.047 -0.033 0.255 15 D C -1.024 175.109 176.300 -0.279 0.000 1.300 15 D CA -0.017 53.908 54.000 -0.126 0.000 0.959 15 D CB -1.240 39.508 40.800 -0.086 0.000 1.064 15 D HN 0.226 8.551 8.370 -0.075 0.000 0.509 16 Y N 3.782 123.622 120.300 -0.768 0.000 2.605 16 Y HA -0.259 4.275 4.550 -0.028 0.000 0.336 16 Y C -1.340 174.353 175.900 -0.346 0.000 1.111 16 Y CA -0.384 57.382 58.100 -0.557 0.000 1.422 16 Y CB 0.694 38.404 38.460 -1.250 0.000 1.193 16 Y HN -0.249 7.434 8.280 -0.994 0.000 0.526 17 E N 8.376 128.407 120.200 -0.282 0.000 2.373 17 E HA 0.153 4.258 4.350 -0.408 0.000 0.233 17 E C -1.147 175.157 176.600 -0.493 0.000 1.035 17 E CA -2.545 53.634 56.400 -0.368 0.000 0.930 17 E CB -0.458 29.165 29.700 -0.129 0.000 1.278 17 E HN 0.147 8.597 8.360 0.149 0.000 0.452 18 S N 2.951 118.056 115.700 -0.991 0.000 2.563 18 S HA -0.217 4.047 4.470 -0.344 0.000 0.269 18 S C 0.512 174.997 174.600 -0.191 0.000 1.364 18 S CA 1.024 58.889 58.200 -0.559 0.000 1.010 18 S CB 1.098 64.046 63.200 -0.419 0.000 0.877 18 S HN -0.352 7.171 8.310 -1.312 0.000 0.549 19 R N -0.629 119.831 120.500 -0.066 0.000 2.517 19 R HA 0.235 4.543 4.340 -0.053 0.000 0.265 19 R C 0.199 176.484 176.300 -0.025 0.000 0.921 19 R CA 0.463 56.539 56.100 -0.039 0.000 1.054 19 R CB 1.081 31.374 30.300 -0.011 0.000 1.340 19 R HN 0.504 8.762 8.270 -0.020 0.000 0.551 20 T N 0.129 114.674 114.554 -0.015 0.000 2.938 20 T HA 0.232 4.578 4.350 -0.008 0.000 0.285 20 T C -0.616 174.088 174.700 0.007 0.000 1.028 20 T CA -2.158 59.939 62.100 -0.004 0.000 1.005 20 T CB 1.607 70.473 68.868 -0.003 0.000 1.157 20 T HN -0.526 7.708 8.240 -0.009 0.000 0.550 21 E N 1.217 121.425 120.200 0.014 0.000 2.368 21 E HA 0.050 4.409 4.350 0.015 0.000 0.188 21 E C -0.395 176.230 176.600 0.042 0.000 1.061 21 E CA 0.457 56.870 56.400 0.021 0.000 0.933 21 E CB -0.053 29.655 29.700 0.015 0.000 1.091 21 E HN 0.410 8.776 8.360 0.011 0.000 0.458 22 T N 0.106 114.701 114.554 0.067 0.000 3.046 22 T HA 0.120 4.527 4.350 0.094 0.000 0.242 22 T C -0.875 173.913 174.700 0.146 0.000 1.018 22 T CA 1.457 63.629 62.100 0.120 0.000 1.131 22 T CB 1.041 70.012 68.868 0.171 0.000 0.904 22 T HN -0.441 7.722 8.240 0.058 0.112 0.459 23 D N 0.738 121.247 120.400 0.182 0.000 2.163 23 D HA 0.230 5.092 4.640 0.238 -0.079 0.248 23 D C -1.485 174.931 176.300 0.193 0.000 1.035 23 D CA -0.501 53.662 54.000 0.272 0.000 0.872 23 D CB 1.556 42.643 40.800 0.478 0.000 1.183 23 D HN -0.447 8.009 8.370 0.143 0.000 0.445 24 L N 1.237 122.600 121.223 0.234 0.000 2.292 24 L HA 0.057 4.442 4.340 0.075 0.000 0.284 24 L C -0.055 176.915 176.870 0.167 0.000 1.065 24 L CA -0.180 54.756 54.840 0.160 0.000 0.806 24 L CB 0.604 42.760 42.059 0.162 0.000 1.175 24 L HN 0.216 8.619 8.230 0.288 0.000 0.431 25 S N 2.427 118.098 115.700 -0.048 0.000 2.499 25 S HA 0.038 4.197 4.470 -0.637 -0.071 0.275 25 S C -1.055 173.539 174.600 -0.009 0.000 1.257 25 S CA 0.113 58.153 58.200 -0.267 0.000 1.050 25 S CB 0.509 63.523 63.200 -0.309 0.000 0.937 25 S HN 0.075 8.357 8.310 -0.047 0.000 0.490 26 F N 1.808 121.815 119.950 0.095 0.000 2.577 26 F HA 0.403 4.970 4.527 0.066 0.000 0.318 26 F C -2.250 173.614 175.800 0.107 0.000 1.065 26 F CA -2.236 55.833 58.000 0.115 0.000 0.929 26 F CB 2.435 41.537 39.000 0.170 0.000 1.237 26 F HN -0.059 7.773 8.300 -0.781 0.000 0.468 27 K N -0.809 119.740 120.400 0.249 0.000 2.267 27 K HA 0.241 4.582 4.320 0.036 0.000 0.236 27 K C -0.828 175.908 176.600 0.228 0.000 1.030 27 K CA -2.004 54.364 56.287 0.136 0.000 0.930 27 K CB 1.947 34.487 32.500 0.066 0.000 1.182 27 K HN 0.077 8.487 8.250 0.268 0.000 0.474 28 K N 0.835 121.303 120.400 0.113 0.000 2.350 28 K HA -0.420 4.160 4.320 0.137 -0.178 0.279 28 K C 1.340 177.977 176.600 0.063 0.000 1.027 28 K CA 1.106 57.442 56.287 0.081 0.000 0.969 28 K CB -0.231 32.257 32.500 -0.021 0.000 0.954 28 K HN 0.242 8.523 8.250 0.053 0.000 0.474 29 G N 5.984 114.816 108.800 0.054 0.000 2.279 29 G HA2 -0.419 3.549 3.960 0.014 0.000 0.223 29 G HA3 -0.419 3.557 3.960 0.027 0.000 0.223 29 G C -1.136 173.793 174.900 0.048 0.000 1.015 29 G CA -0.477 44.642 45.100 0.033 0.000 0.621 29 G HN 0.333 8.657 8.290 0.057 0.000 0.506 30 E N 2.671 122.921 120.200 0.083 0.000 2.354 30 E HA -0.051 4.330 4.350 0.052 0.000 0.269 30 E C -0.866 175.753 176.600 0.033 0.000 1.036 30 E CA -0.047 56.396 56.400 0.072 0.000 0.876 30 E CB 0.943 30.720 29.700 0.127 0.000 1.009 30 E HN -0.519 7.827 8.360 0.122 0.087 0.416 31 R N 1.285 121.795 120.500 0.016 0.000 2.643 31 R HA 0.473 4.934 4.340 0.008 -0.116 0.272 31 R C -0.478 175.810 176.300 -0.019 0.000 0.995 31 R CA -0.619 55.486 56.100 0.007 0.000 1.032 31 R CB 2.145 32.460 30.300 0.026 0.000 1.126 31 R HN 0.174 8.456 8.270 0.021 0.000 0.505 32 L N -1.321 119.894 121.223 -0.012 0.000 2.434 32 L HA 0.274 4.588 4.340 -0.044 0.000 0.260 32 L C -1.914 174.961 176.870 0.009 0.000 0.983 32 L CA -0.253 54.566 54.840 -0.036 0.000 0.820 32 L CB 4.127 46.114 42.059 -0.120 0.000 1.361 32 L HN -0.198 8.054 8.230 0.036 0.000 0.410 33 Q N 2.599 122.407 119.800 0.013 0.000 2.361 33 Q HA 0.117 4.461 4.340 0.007 0.000 0.250 33 Q C -0.604 175.360 176.000 -0.060 0.000 1.023 33 Q CA -0.963 54.848 55.803 0.013 0.000 0.915 33 Q CB 0.722 29.517 28.738 0.094 0.000 1.238 33 Q HN -0.119 8.156 8.270 0.009 0.000 0.451 34 I N 6.894 127.335 120.570 -0.216 0.000 2.683 34 I HA -0.254 3.791 4.170 -0.208 0.000 0.286 34 I C -0.744 175.235 176.117 -0.229 0.000 1.175 34 I CA 0.273 61.367 61.300 -0.344 0.000 1.429 34 I CB -1.436 36.014 38.000 -0.917 0.000 1.371 34 I HN 0.381 8.441 8.210 -0.249 0.000 0.569 35 V N 8.483 128.314 119.914 -0.139 0.000 2.693 35 V HA 0.033 4.093 4.120 -0.100 0.000 0.223 35 V C -0.382 175.636 176.094 -0.127 0.000 1.131 35 V CA 0.480 62.723 62.300 -0.095 0.000 1.177 35 V CB 0.942 32.751 31.823 -0.024 0.000 0.852 35 V HN 0.217 8.355 8.190 -0.087 0.000 0.507 36 N N 0.803 119.456 118.700 -0.077 0.000 2.392 36 N HA 0.148 4.805 4.740 -0.138 0.000 0.283 36 N C -2.491 172.909 175.510 -0.184 0.000 1.003 36 N CA -0.560 52.431 53.050 -0.097 0.000 0.892 36 N CB 1.843 40.330 38.487 -0.001 0.000 1.193 36 N HN -0.225 8.152 8.380 -0.005 0.000 0.487 37 N N 0.575 119.046 118.700 -0.381 0.000 2.812 37 N HA 0.173 4.604 4.740 -0.515 0.000 0.262 37 N C -1.417 173.772 175.510 -0.536 0.000 1.241 37 N CA 0.914 53.470 53.050 -0.824 0.000 0.854 37 N CB 1.438 38.703 38.487 -2.037 0.000 1.506 37 N HN 0.383 8.574 8.380 -0.315 0.000 0.576 38 T N 0.062 114.505 114.554 -0.184 0.000 3.412 38 T HA 0.090 4.374 4.350 -0.109 0.000 0.305 38 T C -0.340 174.391 174.700 0.052 0.000 0.892 38 T CA 0.823 62.879 62.100 -0.073 0.000 0.936 38 T CB 0.313 69.142 68.868 -0.066 0.000 1.202 38 T HN -0.082 8.127 8.240 -0.052 0.000 0.621 39 E N -0.739 119.551 120.200 0.150 0.000 2.967 39 E HA 0.025 4.454 4.350 0.132 0.000 0.287 39 E C -0.405 176.319 176.600 0.207 0.000 1.132 39 E CA 0.249 56.740 56.400 0.151 0.000 2.067 39 E CB 1.020 30.775 29.700 0.091 0.000 2.121 39 E HN -0.342 8.145 8.360 0.212 0.000 1.046 40 G N 1.699 110.620 108.800 0.201 0.000 2.469 40 G HA2 -0.183 3.849 3.960 0.121 0.000 0.229 40 G HA3 -0.183 3.897 3.960 0.200 0.000 0.229 40 G C -0.513 174.480 174.900 0.155 0.000 1.222 40 G CA 0.377 45.586 45.100 0.181 0.000 0.861 40 G HN -0.219 8.174 8.290 0.173 0.000 0.538 41 D N 0.640 121.047 120.400 0.013 0.000 2.349 41 D HA -0.100 4.351 4.640 -0.315 0.000 0.224 41 D C -0.931 174.990 176.300 -0.632 0.000 1.029 41 D CA 0.916 54.746 54.000 -0.283 0.000 0.879 41 D CB 0.358 41.013 40.800 -0.241 0.000 0.906 41 D HN 0.194 8.605 8.370 0.067 0.000 0.528 42 W N -2.037 119.096 121.300 -0.278 0.000 2.424 42 W HA 0.076 4.487 4.660 -0.416 0.000 0.318 42 W C -0.934 175.582 176.519 -0.006 0.000 1.016 42 W CA -0.984 56.205 57.345 -0.260 0.000 1.268 42 W CB 1.905 31.265 29.460 -0.166 0.000 1.297 42 W HN -0.685 7.492 8.180 0.118 0.074 0.428 43 W N 2.649 124.060 121.300 0.185 0.000 2.367 43 W HA 0.269 5.020 4.660 0.151 0.000 0.369 43 W C -1.297 175.386 176.519 0.273 0.000 1.276 43 W CA -2.881 54.560 57.345 0.159 0.000 1.415 43 W CB 1.736 31.211 29.460 0.024 0.000 1.306 43 W HN 0.302 8.337 8.180 -0.242 0.000 0.669 44 L N -0.322 121.164 121.223 0.437 0.000 2.342 44 L HA 0.346 4.988 4.340 0.302 -0.121 0.276 44 L C -2.129 174.821 176.870 0.133 0.000 0.997 44 L CA -0.965 54.041 54.840 0.276 0.000 0.838 44 L CB 2.517 44.704 42.059 0.213 0.000 1.224 44 L HN -0.230 8.217 8.230 0.361 0.000 0.416 45 A N 6.303 129.191 122.820 0.114 0.000 2.282 45 A HA 0.766 5.256 4.320 0.031 -0.152 0.324 45 A C -2.371 175.262 177.584 0.083 0.000 1.119 45 A CA -2.270 49.804 52.037 0.061 0.000 0.880 45 A CB 3.421 22.440 19.000 0.031 0.000 1.294 45 A HN 0.339 8.578 8.150 0.148 0.000 0.493 46 H N -1.006 118.052 119.070 -0.020 0.000 2.823 46 H HA 0.737 5.438 4.556 -0.010 -0.151 0.332 46 H C -0.036 175.291 175.328 -0.002 0.000 0.980 46 H CA -1.296 54.744 56.048 -0.014 0.000 1.286 46 H CB 2.270 32.017 29.762 -0.024 0.000 1.541 46 H HN 0.090 8.321 8.280 0.098 0.107 0.521 47 S N 7.313 122.722 115.700 -0.485 0.000 2.576 47 S HA -0.072 4.280 4.470 -0.197 0.000 0.272 47 S C -0.180 174.081 174.600 -0.565 0.000 1.352 47 S CA 1.655 59.632 58.200 -0.372 0.000 1.021 47 S CB 0.746 63.823 63.200 -0.206 0.000 0.887 47 S HN -0.089 8.020 8.310 -0.334 0.000 0.542 48 L N 0.956 122.048 121.223 -0.218 0.000 2.731 48 L HA 0.267 4.576 4.340 -0.052 0.000 0.240 48 L C 1.182 178.026 176.870 -0.043 0.000 1.120 48 L CA 0.947 55.737 54.840 -0.083 0.000 0.913 48 L CB 0.139 42.200 42.059 0.003 0.000 1.213 48 L HN 0.701 8.852 8.230 -0.132 0.000 0.515 49 T N 0.220 114.739 114.554 -0.058 0.000 2.623 49 T HA -0.206 4.140 4.350 -0.007 0.000 0.254 49 T C 1.391 176.081 174.700 -0.017 0.000 1.075 49 T CA 3.154 65.240 62.100 -0.022 0.000 1.177 49 T CB -0.333 68.526 68.868 -0.016 0.000 0.869 49 T HN -0.074 8.115 8.240 -0.086 0.000 0.403 50 T N -0.993 113.544 114.554 -0.029 0.000 3.031 50 T HA 0.139 4.492 4.350 0.005 0.000 0.254 50 T C 0.229 174.932 174.700 0.005 0.000 1.060 50 T CA 0.361 62.456 62.100 -0.008 0.000 1.135 50 T CB 0.437 69.301 68.868 -0.006 0.000 0.896 50 T HN -0.501 7.712 8.240 -0.046 0.000 0.472 51 G N 0.794 109.564 108.800 -0.050 0.000 2.526 51 G HA2 -0.207 3.859 3.960 -0.112 0.000 0.225 51 G HA3 -0.207 3.868 3.960 0.192 0.000 0.225 51 G C -1.362 173.604 174.900 0.110 0.000 1.120 51 G CA -0.438 44.705 45.100 0.071 0.000 0.904 51 G HN -0.388 7.825 8.290 -0.128 0.000 0.498 52 Q N -1.968 117.799 119.800 -0.055 0.000 2.286 52 Q HA 0.326 4.710 4.340 0.073 0.000 0.250 52 Q C -1.304 174.730 176.000 0.057 0.000 1.021 52 Q CA -1.282 54.537 55.803 0.027 0.000 0.930 52 Q CB 2.277 31.015 28.738 0.000 0.000 1.266 52 Q HN -0.273 7.877 8.270 -0.199 0.000 0.491 53 T N -0.007 114.575 114.554 0.047 0.000 2.887 53 T HA 0.534 5.054 4.350 0.060 -0.133 0.288 53 T C -0.824 173.847 174.700 -0.049 0.000 1.021 53 T CA -1.337 60.772 62.100 0.015 0.000 1.000 53 T CB 1.861 70.718 68.868 -0.018 0.000 1.034 53 T HN 0.034 8.292 8.240 0.029 0.000 0.467 54 G N 2.194 110.948 108.800 -0.076 0.000 2.750 54 G HA2 0.244 4.315 3.960 -0.142 0.000 0.298 54 G HA3 0.244 4.345 3.960 0.103 -0.079 0.298 54 G C -2.795 172.120 174.900 0.025 0.000 1.412 54 G CA 0.711 45.788 45.100 -0.038 0.000 1.078 54 G HN -0.122 8.133 8.290 -0.059 0.000 0.573 55 Y N 3.715 124.166 120.300 0.252 0.000 2.697 55 Y HA -0.001 4.855 4.550 0.285 -0.135 0.349 55 Y C -0.275 175.916 175.900 0.485 0.000 1.120 55 Y CA 1.055 59.342 58.100 0.311 0.000 1.468 55 Y CB -0.945 37.643 38.460 0.213 0.000 1.182 55 Y HN -0.278 7.976 8.280 -0.044 0.000 0.525 56 I N -1.977 118.909 120.570 0.526 0.000 2.440 56 I HA 0.481 4.994 4.170 0.572 0.000 0.294 56 I C -1.883 174.225 176.117 -0.016 0.000 0.995 56 I CA -3.605 57.947 61.300 0.419 0.000 1.306 56 I CB 0.973 39.154 38.000 0.303 0.000 1.407 56 I HN -0.048 8.420 8.210 0.431 0.000 0.501 57 P HA 0.043 2.756 4.420 -2.845 0.000 0.268 57 P C 0.610 177.267 177.300 -1.071 0.000 1.205 57 P CA -0.224 61.850 63.100 -1.710 0.000 0.771 57 P CB 0.337 30.884 31.700 -1.922 0.000 0.858 58 S N 2.521 117.401 115.700 -1.367 0.000 2.607 58 S HA -0.263 3.228 4.470 -1.632 0.000 0.224 58 S C 0.151 174.295 174.600 -0.760 0.000 0.969 58 S CA 2.182 59.497 58.200 -1.474 0.000 0.927 58 S CB 0.034 62.059 63.200 -1.960 0.000 0.772 58 S HN 0.284 7.633 8.310 -1.602 0.000 0.533 59 N N -2.442 115.856 118.700 -0.669 0.000 2.254 59 N HA 0.099 4.703 4.740 -0.226 0.000 0.190 59 N C -0.664 174.874 175.510 0.045 0.000 1.107 59 N CA 0.532 53.376 53.050 -0.343 0.000 0.869 59 N CB 0.620 38.837 38.487 -0.450 0.000 0.983 59 N HN 0.153 7.891 8.380 -0.947 0.073 0.487 60 Y N -2.838 117.389 120.300 -0.122 0.000 2.555 60 Y HA 0.123 4.921 4.550 0.414 0.000 0.259 60 Y C -1.134 174.992 175.900 0.376 0.000 1.179 60 Y CA -2.879 55.370 58.100 0.249 0.000 1.230 60 Y CB 0.392 39.008 38.460 0.261 0.000 1.146 60 Y HN -0.656 7.344 8.280 -0.203 0.158 0.526 61 V N -0.816 119.308 119.914 0.350 0.000 3.206 61 V HA 0.832 5.363 4.120 0.252 -0.259 0.305 61 V C -2.404 173.829 176.094 0.232 0.000 1.257 61 V CA -3.344 59.122 62.300 0.278 0.000 1.057 61 V CB 4.697 36.689 31.823 0.283 0.000 1.075 61 V HN -0.910 7.338 8.190 0.217 0.072 0.443 62 A N 1.282 124.165 122.820 0.105 0.000 2.589 62 A HA 0.561 4.878 4.320 -0.005 0.000 0.296 62 A C -3.393 173.829 177.584 -0.603 0.000 1.062 62 A CA -1.918 50.056 52.037 -0.106 0.000 0.686 62 A CB 1.878 20.854 19.000 -0.041 0.000 1.282 62 A HN 0.324 8.526 8.150 0.087 0.000 0.404 63 P HA -0.006 2.923 4.420 -2.484 0.000 0.267 63 P C -1.171 175.816 177.300 -0.522 0.000 1.209 63 P CA 0.082 62.403 63.100 -1.298 0.000 0.763 63 P CB -0.316 30.942 31.700 -0.737 0.000 0.816 64 S N 0.000 115.481 115.700 -0.365 0.000 0.000 64 S HA 0.000 4.391 4.470 -0.132 0.000 0.000 64 S CA 0.000 58.105 58.200 -0.159 0.000 0.000 64 S CB 0.000 63.121 63.200 -0.131 0.000 0.000 64 S HN 0.000 8.072 8.310 -0.396 0.000 0.000