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 1g5v_1_A DATA FIRST_RESID 90 DATA SEQUENCE QQWKVGDKCS AIWSEDGCIY PATIASIDFK RETCVVVYTG YGNREEQNLS DATA SEQUENCE DLLSPI 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 90 Q HA 0.000 3.991 4.340 -0.582 0.000 0.214 90 Q C 0.000 175.750 176.000 -0.416 0.000 1.003 90 Q CA 0.000 55.558 55.803 -0.408 0.000 1.022 90 Q CB 0.000 28.595 28.738 -0.238 0.000 1.108 91 Q N 0.555 120.118 119.800 -0.394 0.000 2.449 91 Q HA -0.188 4.075 4.340 -0.128 0.000 0.300 91 Q C -1.438 174.457 176.000 -0.174 0.000 1.317 91 Q CA 0.044 55.722 55.803 -0.208 0.000 0.836 91 Q CB 0.035 28.717 28.738 -0.094 0.000 0.935 91 Q HN 0.097 8.132 8.270 -0.393 0.000 0.305 92 W N 1.669 123.012 121.300 0.072 0.000 2.216 92 W HA -0.034 4.649 4.660 0.039 0.000 0.326 92 W C -0.665 175.906 176.519 0.086 0.000 1.319 92 W CA -0.629 56.752 57.345 0.060 0.000 1.213 92 W CB 0.889 30.374 29.460 0.042 0.000 1.171 92 W HN -0.314 7.873 8.180 0.012 0.000 0.557 93 K N 2.058 122.668 120.400 0.349 0.000 2.469 93 K HA 0.182 4.641 4.320 0.231 0.000 0.268 93 K C -1.620 175.070 176.600 0.150 0.000 1.027 93 K CA -1.520 54.899 56.287 0.220 0.000 0.893 93 K CB 2.494 35.095 32.500 0.167 0.000 1.460 93 K HN 0.012 8.515 8.250 0.422 0.000 0.449 94 V N -0.089 119.883 119.914 0.097 0.000 2.585 94 V HA -0.375 3.764 4.120 0.031 0.000 0.296 94 V C 1.168 177.296 176.094 0.058 0.000 1.035 94 V CA 1.098 63.430 62.300 0.053 0.000 1.084 94 V CB -0.541 31.305 31.823 0.037 0.000 0.953 94 V HN 0.097 8.351 8.190 0.108 0.000 0.483 95 G N 8.982 117.806 108.800 0.041 0.000 2.623 95 G HA2 -0.427 3.548 3.960 0.025 0.000 0.281 95 G HA3 -0.427 3.556 3.960 0.038 0.000 0.281 95 G C -2.176 172.761 174.900 0.062 0.000 1.087 95 G CA 0.111 45.234 45.100 0.040 0.000 1.244 95 G HN 0.710 9.014 8.290 0.024 0.000 0.544 96 D N 1.017 121.457 120.400 0.066 0.000 2.947 96 D HA 0.204 4.904 4.640 0.099 0.000 0.224 96 D C -1.390 174.953 176.300 0.071 0.000 1.230 96 D CA -0.731 53.334 54.000 0.109 0.000 0.871 96 D CB 4.063 45.001 40.800 0.229 0.000 1.671 96 D HN -0.655 7.739 8.370 0.039 0.000 0.507 97 K N 3.677 124.123 120.400 0.077 0.000 2.262 97 K HA 0.116 4.572 4.320 0.006 -0.132 0.288 97 K C -0.559 176.076 176.600 0.058 0.000 1.090 97 K CA -0.196 56.115 56.287 0.041 0.000 0.918 97 K CB -0.955 31.567 32.500 0.037 0.000 1.139 97 K HN 0.290 8.595 8.250 0.092 0.000 0.462 98 C N 2.038 121.325 119.300 -0.020 0.000 2.857 98 C HA 0.344 4.837 4.460 0.055 0.000 0.397 98 C C -2.032 172.895 174.990 -0.104 0.000 1.558 98 C CA -3.107 55.874 59.018 -0.062 0.000 1.694 98 C CB 3.783 31.340 27.740 -0.305 0.000 2.120 98 C HN 0.196 8.388 8.230 -0.063 0.000 0.475 99 S N -1.028 114.598 115.700 -0.124 0.000 2.594 99 S HA 0.384 4.760 4.470 -0.157 0.000 0.296 99 S C -1.958 172.539 174.600 -0.171 0.000 1.124 99 S CA -0.359 57.761 58.200 -0.133 0.000 1.011 99 S CB 2.153 65.311 63.200 -0.071 0.000 1.016 99 S HN 0.044 8.278 8.310 -0.127 0.000 0.485 100 A N 5.514 128.198 122.820 -0.228 0.000 2.386 100 A HA 0.638 4.878 4.320 -0.133 0.000 0.311 100 A C -1.844 175.666 177.584 -0.124 0.000 1.068 100 A CA -1.955 49.968 52.037 -0.191 0.000 0.743 100 A CB 3.669 22.530 19.000 -0.232 0.000 1.258 100 A HN 0.140 8.118 8.150 -0.287 0.000 0.429 101 I N 1.239 121.809 120.570 0.001 0.000 2.519 101 I HA 0.373 4.800 4.170 0.057 -0.222 0.287 101 I C 0.071 176.381 176.117 0.322 0.000 1.047 101 I CA -0.221 61.138 61.300 0.099 0.000 1.381 101 I CB 1.010 39.046 38.000 0.060 0.000 1.417 101 I HN 0.163 8.370 8.210 -0.006 0.000 0.540 102 W N 6.471 127.890 121.300 0.197 0.000 2.316 102 W HA 0.221 5.056 4.660 0.293 0.000 0.321 102 W C 0.050 176.617 176.519 0.080 0.000 1.203 102 W CA -1.353 56.126 57.345 0.223 0.000 1.214 102 W CB 1.432 31.056 29.460 0.273 0.000 1.169 102 W HN 0.093 8.542 8.180 0.448 0.000 0.561 103 S N 4.535 120.333 115.700 0.163 0.000 2.679 103 S HA -0.008 4.461 4.470 -0.003 0.000 0.233 103 S C -0.418 174.007 174.600 -0.291 0.000 0.951 103 S CA 1.623 59.792 58.200 -0.051 0.000 0.973 103 S CB -0.029 63.168 63.200 -0.005 0.000 0.778 103 S HN 0.678 9.215 8.310 0.378 0.000 0.477 104 E N -0.443 119.392 120.200 -0.608 0.000 2.290 104 E HA -0.003 4.038 4.350 -0.514 0.000 0.199 104 E C -0.845 175.510 176.600 -0.408 0.000 0.912 104 E CA 1.539 57.503 56.400 -0.728 0.000 0.924 104 E CB 0.817 29.591 29.700 -1.543 0.000 0.901 104 E HN -0.031 7.845 8.360 -0.634 0.104 0.487 105 D N -4.275 115.976 120.400 -0.248 0.000 2.502 105 D HA 0.128 4.716 4.640 -0.087 0.000 0.232 105 D C 0.116 176.425 176.300 0.015 0.000 1.137 105 D CA 0.220 54.184 54.000 -0.060 0.000 0.827 105 D CB 1.692 42.522 40.800 0.050 0.000 1.141 105 D HN -0.347 7.887 8.370 -0.228 0.000 0.517 106 G N 0.364 109.192 108.800 0.046 0.000 2.385 106 G HA2 -0.392 3.763 3.960 0.072 0.000 0.294 106 G HA3 -0.392 3.579 3.960 0.018 0.000 0.294 106 G C -0.489 174.433 174.900 0.037 0.000 1.070 106 G CA 0.796 45.926 45.100 0.050 0.000 1.172 106 G HN -0.404 7.913 8.290 0.044 0.000 0.516 107 C N -0.777 118.554 119.300 0.051 0.000 3.171 107 C HA 0.286 4.672 4.460 -0.123 0.000 0.308 107 C C -1.030 173.776 174.990 -0.306 0.000 1.334 107 C CA -2.339 56.586 59.018 -0.154 0.000 1.473 107 C CB 3.582 31.170 27.740 -0.252 0.000 1.866 107 C HN -0.387 7.951 8.230 0.180 0.000 0.465 108 I N 2.503 122.826 120.570 -0.411 0.000 2.371 108 I HA -0.151 3.894 4.170 -0.209 0.000 0.290 108 I C -0.879 174.904 176.117 -0.557 0.000 1.028 108 I CA 0.757 61.852 61.300 -0.341 0.000 1.345 108 I CB -0.134 37.751 38.000 -0.192 0.000 1.407 108 I HN 0.206 8.202 8.210 -0.357 0.000 0.501 109 Y N 7.729 127.964 120.300 -0.107 0.000 2.504 109 Y HA 0.426 4.937 4.550 -0.065 0.000 0.344 109 Y C -2.768 172.972 175.900 -0.266 0.000 1.023 109 Y CA -2.710 55.295 58.100 -0.159 0.000 1.020 109 Y CB 3.255 41.588 38.460 -0.211 0.000 1.282 109 Y HN 0.087 8.275 8.280 -0.152 0.000 0.454 110 P HA -0.083 4.292 4.420 -0.075 0.000 0.265 110 P C -1.491 175.682 177.300 -0.213 0.000 1.187 110 P CA 0.215 63.269 63.100 -0.077 0.000 0.766 110 P CB 0.212 31.907 31.700 -0.009 0.000 0.820 111 A N 1.925 124.624 122.820 -0.201 0.000 2.593 111 A HA 0.988 5.391 4.320 -0.259 -0.238 0.290 111 A C -1.800 175.700 177.584 -0.140 0.000 1.126 111 A CA -1.447 50.445 52.037 -0.242 0.000 0.695 111 A CB 4.741 23.536 19.000 -0.342 0.000 1.290 111 A HN 0.701 8.766 8.150 -0.142 0.000 0.414 112 T N 0.450 114.935 114.554 -0.116 0.000 3.031 112 T HA 0.501 5.034 4.350 -0.068 -0.224 0.305 112 T C -0.121 174.533 174.700 -0.077 0.000 0.985 112 T CA -0.672 61.384 62.100 -0.074 0.000 1.008 112 T CB 1.771 70.616 68.868 -0.037 0.000 1.005 112 T HN -0.113 8.138 8.240 -0.123 -0.085 0.444 113 I N 7.586 128.102 120.570 -0.090 0.000 2.680 113 I HA -0.235 4.035 4.170 -0.120 -0.172 0.286 113 I C -0.350 175.738 176.117 -0.047 0.000 1.144 113 I CA 1.447 62.690 61.300 -0.094 0.000 1.370 113 I CB -1.480 36.459 38.000 -0.102 0.000 1.420 113 I HN 0.210 8.368 8.210 -0.088 0.000 0.540 114 A N 9.552 132.343 122.820 -0.047 0.000 1.943 114 A HA 0.142 4.451 4.320 -0.018 0.000 0.213 114 A C -0.125 177.439 177.584 -0.034 0.000 1.181 114 A CA 1.414 53.434 52.037 -0.029 0.000 0.653 114 A CB 0.769 19.756 19.000 -0.022 0.000 0.833 114 A HN 0.620 8.735 8.150 -0.058 0.000 0.451 115 S N -4.003 111.664 115.700 -0.055 0.000 2.579 115 S HA 0.353 4.787 4.470 -0.061 0.000 0.272 115 S C -2.327 172.202 174.600 -0.119 0.000 1.141 115 S CA -0.562 57.595 58.200 -0.070 0.000 0.843 115 S CB 2.514 65.681 63.200 -0.055 0.000 1.122 115 S HN -0.758 7.514 8.310 -0.064 0.000 0.468 116 I N 0.508 120.972 120.570 -0.177 0.000 2.802 116 I HA 0.136 4.257 4.170 -0.236 -0.092 0.298 116 I C -1.425 174.468 176.117 -0.374 0.000 1.176 116 I CA -0.131 60.987 61.300 -0.303 0.000 1.025 116 I CB 3.986 41.721 38.000 -0.440 0.000 1.243 116 I HN 0.206 8.322 8.210 -0.157 0.000 0.424 117 D N 5.319 125.516 120.400 -0.338 0.000 2.408 117 D HA 0.336 4.847 4.640 -0.215 0.000 0.261 117 D C 0.331 176.526 176.300 -0.175 0.000 1.190 117 D CA -0.873 52.992 54.000 -0.224 0.000 0.910 117 D CB 0.036 40.780 40.800 -0.094 0.000 1.097 117 D HN 0.254 8.344 8.370 -0.289 0.106 0.522 118 F N 2.810 122.777 119.950 0.028 0.000 2.287 118 F HA -0.478 4.072 4.527 0.037 0.000 0.301 118 F C 1.417 177.232 175.800 0.024 0.000 1.069 118 F CA 3.117 61.136 58.000 0.031 0.000 1.372 118 F CB -0.597 38.422 39.000 0.031 0.000 1.056 118 F HN 0.467 8.495 8.300 -0.452 0.000 0.523 119 K N 0.428 120.926 120.400 0.163 0.000 1.977 119 K HA -0.255 4.133 4.320 0.112 0.000 0.218 119 K C 1.011 177.656 176.600 0.074 0.000 1.051 119 K CA 2.410 58.759 56.287 0.102 0.000 0.953 119 K CB -1.000 31.539 32.500 0.065 0.000 0.727 119 K HN 0.231 8.510 8.250 0.132 0.050 0.445 120 R N -1.589 118.939 120.500 0.046 0.000 2.480 120 R HA 0.188 4.551 4.340 0.039 0.000 0.277 120 R C -1.605 174.716 176.300 0.035 0.000 1.008 120 R CA -1.138 54.983 56.100 0.034 0.000 1.090 120 R CB -0.758 29.552 30.300 0.017 0.000 1.234 120 R HN -0.365 7.924 8.270 0.032 0.000 0.549 121 E N -0.952 119.283 120.200 0.058 0.000 2.197 121 E HA -0.362 4.048 4.350 0.100 0.000 0.184 121 E C -0.969 175.642 176.600 0.019 0.000 1.439 121 E CA 1.186 57.626 56.400 0.067 0.000 0.688 121 E CB -1.682 28.068 29.700 0.082 0.000 1.090 121 E HN -0.433 7.753 8.360 0.083 0.224 0.341 122 T N -6.067 108.469 114.554 -0.029 0.000 2.716 122 T HA 0.659 4.985 4.350 -0.040 0.000 0.286 122 T C -1.539 173.097 174.700 -0.107 0.000 1.052 122 T CA -1.698 60.370 62.100 -0.053 0.000 1.024 122 T CB 3.898 72.742 68.868 -0.039 0.000 1.349 122 T HN -0.258 7.953 8.240 -0.049 0.000 0.525 123 C N -4.166 115.072 119.300 -0.104 0.000 3.259 123 C HA 0.444 4.895 4.460 -0.141 -0.076 0.344 123 C C -2.716 172.216 174.990 -0.098 0.000 1.401 123 C CA -1.922 57.019 59.018 -0.129 0.000 1.219 123 C CB 3.152 30.791 27.740 -0.169 0.000 1.521 123 C HN 0.250 8.431 8.230 -0.081 0.000 0.455 124 V N 0.287 120.145 119.914 -0.093 0.000 2.487 124 V HA 0.418 4.643 4.120 -0.045 -0.132 0.298 124 V C -1.073 174.982 176.094 -0.065 0.000 1.028 124 V CA -0.914 61.350 62.300 -0.060 0.000 0.860 124 V CB 2.225 34.023 31.823 -0.041 0.000 0.991 124 V HN 0.643 8.769 8.190 -0.106 0.000 0.427 125 V N 2.835 122.723 119.914 -0.043 0.000 2.581 125 V HA 0.523 4.738 4.120 -0.087 -0.148 0.303 125 V C -1.385 174.722 176.094 0.021 0.000 1.041 125 V CA -2.649 59.617 62.300 -0.056 0.000 0.907 125 V CB 2.097 33.854 31.823 -0.110 0.000 0.994 125 V HN 0.388 8.569 8.190 -0.015 0.000 0.442 126 V N 2.823 122.735 119.914 -0.003 0.000 2.398 126 V HA 0.279 4.596 4.120 0.111 -0.131 0.286 126 V C -0.428 175.696 176.094 0.049 0.000 1.026 126 V CA -2.121 60.212 62.300 0.054 0.000 0.868 126 V CB 1.119 32.953 31.823 0.019 0.000 0.982 126 V HN 0.081 8.189 8.190 -0.050 0.052 0.443 127 Y N 7.554 127.794 120.300 -0.100 0.000 2.584 127 Y HA 0.174 4.809 4.550 -0.118 -0.156 0.351 127 Y C 0.427 176.325 175.900 -0.003 0.000 1.030 127 Y CA -0.894 57.141 58.100 -0.109 0.000 1.332 127 Y CB -1.093 37.195 38.460 -0.286 0.000 1.148 127 Y HN 0.599 9.080 8.280 0.335 0.000 0.528 128 T N 6.497 121.080 114.554 0.050 0.000 2.736 128 T HA -0.344 4.016 4.350 0.018 0.000 0.275 128 T C 0.486 175.206 174.700 0.033 0.000 0.962 128 T CA 2.442 64.560 62.100 0.030 0.000 1.214 128 T CB -0.711 68.154 68.868 -0.005 0.000 0.904 128 T HN -0.198 8.012 8.240 -0.050 0.000 0.529 129 G N 4.832 113.614 108.800 -0.030 0.000 2.259 129 G HA2 -0.265 3.599 3.960 -0.159 0.000 0.217 129 G HA3 -0.265 3.529 3.960 -0.276 0.000 0.217 129 G C -0.370 174.341 174.900 -0.315 0.000 1.001 129 G CA 0.118 45.103 45.100 -0.191 0.000 0.627 129 G HN 0.140 8.424 8.290 -0.010 0.000 0.501 130 Y N 1.359 121.596 120.300 -0.106 0.000 2.524 130 Y HA 0.113 4.583 4.550 -0.133 0.000 0.270 130 Y C 1.519 177.360 175.900 -0.099 0.000 1.094 130 Y CA 0.739 58.752 58.100 -0.144 0.000 1.276 130 Y CB 1.123 39.405 38.460 -0.296 0.000 1.130 130 Y HN -0.269 7.944 8.280 0.202 0.189 0.536 131 G N -1.278 107.575 108.800 0.087 0.000 2.396 131 G HA2 -0.453 3.527 3.960 0.034 0.000 0.242 131 G HA3 -0.453 3.519 3.960 0.020 0.000 0.242 131 G C -0.980 173.938 174.900 0.031 0.000 1.069 131 G CA 0.140 45.264 45.100 0.041 0.000 0.633 131 G HN 0.290 8.652 8.290 0.120 0.000 0.517 132 N N 1.986 120.685 118.700 -0.002 0.000 2.353 132 N HA -0.203 4.519 4.740 -0.031 0.000 0.248 132 N C -1.147 174.342 175.510 -0.036 0.000 1.240 132 N CA 0.997 54.007 53.050 -0.068 0.000 0.862 132 N CB 0.258 38.625 38.487 -0.200 0.000 1.086 132 N HN -0.667 7.600 8.380 0.014 0.121 0.453 133 R N 0.873 121.363 120.500 -0.016 0.000 2.480 133 R HA 0.597 5.178 4.340 0.086 -0.189 0.306 133 R C -0.668 175.644 176.300 0.020 0.000 0.958 133 R CA -0.668 55.450 56.100 0.029 0.000 0.861 133 R CB 2.596 32.908 30.300 0.020 0.000 1.171 133 R HN 0.207 8.464 8.270 -0.022 0.000 0.445 134 E N 4.267 124.503 120.200 0.061 0.000 2.266 134 E HA 0.299 4.667 4.350 0.029 0.000 0.268 134 E C -1.479 175.147 176.600 0.044 0.000 0.879 134 E CA -1.484 54.949 56.400 0.055 0.000 0.762 134 E CB 3.393 33.148 29.700 0.091 0.000 1.199 134 E HN 0.000 8.431 8.360 0.119 0.000 0.422 135 E N 3.207 123.419 120.200 0.020 0.000 2.289 135 E HA 0.156 4.662 4.350 -0.017 -0.166 0.278 135 E C -0.679 175.921 176.600 -0.000 0.000 1.032 135 E CA 0.219 56.618 56.400 -0.002 0.000 0.854 135 E CB 0.802 30.497 29.700 -0.009 0.000 1.046 135 E HN 0.406 8.778 8.360 0.020 0.000 0.409 136 Q N 5.296 125.080 119.800 -0.026 0.000 2.683 136 Q HA 0.289 4.623 4.340 -0.010 0.000 0.302 136 Q C -2.340 173.628 176.000 -0.053 0.000 1.042 136 Q CA -1.113 54.671 55.803 -0.031 0.000 0.773 136 Q CB 4.563 33.276 28.738 -0.043 0.000 1.508 136 Q HN 0.384 8.626 8.270 -0.047 0.000 0.459 137 N N -1.063 117.611 118.700 -0.044 0.000 2.479 137 N HA 0.108 4.829 4.740 -0.031 0.000 0.285 137 N C 1.688 177.161 175.510 -0.062 0.000 1.075 137 N CA -0.598 52.431 53.050 -0.035 0.000 0.967 137 N CB 0.503 38.988 38.487 -0.004 0.000 1.137 137 N HN 0.126 8.486 8.380 -0.034 0.000 0.472 138 L N 5.827 127.024 121.223 -0.044 0.000 2.079 138 L HA -0.242 3.948 4.340 -0.249 0.000 0.210 138 L C 1.935 178.849 176.870 0.073 0.000 1.081 138 L CA 3.190 58.002 54.840 -0.046 0.000 0.752 138 L CB -0.061 42.064 42.059 0.110 0.000 0.896 138 L HN 0.722 8.941 8.230 -0.018 0.000 0.433 139 S N -3.528 112.230 115.700 0.098 0.000 2.507 139 S HA -0.186 4.397 4.470 0.188 0.000 0.235 139 S C 0.383 175.035 174.600 0.086 0.000 0.988 139 S CA 1.696 59.969 58.200 0.122 0.000 0.944 139 S CB -0.301 62.952 63.200 0.088 0.000 0.762 139 S HN -0.534 7.993 8.310 0.071 -0.175 0.526 140 D N 0.010 120.428 120.400 0.029 0.000 2.363 140 D HA 0.107 4.764 4.640 0.029 0.000 0.214 140 D C -0.596 175.682 176.300 -0.036 0.000 1.093 140 D CA 0.091 54.094 54.000 0.006 0.000 0.837 140 D CB 1.011 41.807 40.800 -0.007 0.000 0.948 140 D HN -0.273 7.892 8.370 0.004 0.207 0.507 141 L N 0.643 121.819 121.223 -0.078 0.000 2.360 141 L HA -0.173 4.012 4.340 -0.258 0.000 0.276 141 L C -0.308 176.557 176.870 -0.008 0.000 1.121 141 L CA 0.410 55.109 54.840 -0.235 0.000 0.845 141 L CB 0.239 41.811 42.059 -0.812 0.000 1.143 141 L HN -0.589 7.438 8.230 -0.028 0.186 0.452 142 L N 4.330 125.529 121.223 -0.039 0.000 2.379 142 L HA 0.258 4.667 4.340 0.116 0.000 0.269 142 L C 0.148 177.099 176.870 0.136 0.000 1.084 142 L CA -0.941 53.936 54.840 0.061 0.000 0.802 142 L CB 1.125 43.186 42.059 0.004 0.000 1.175 142 L HN 0.101 8.258 8.230 -0.122 0.000 0.448 143 S N 1.476 117.286 115.700 0.183 0.000 2.593 143 S HA 0.160 4.851 4.470 0.369 0.000 0.269 143 S C -1.198 173.469 174.600 0.113 0.000 1.334 143 S CA -1.310 57.015 58.200 0.208 0.000 1.015 143 S CB -0.930 62.352 63.200 0.136 0.000 0.912 143 S HN 0.104 8.502 8.310 0.145 0.000 0.541 144 P HA 0.017 4.460 4.420 0.038 0.000 0.280 144 P C -1.399 175.924 177.300 0.038 0.000 1.278 144 P CA -0.152 62.983 63.100 0.059 0.000 0.787 144 P CB 0.537 32.277 31.700 0.065 0.000 1.163 145 I N 0.000 120.585 120.570 0.024 0.000 0.000 145 I HA 0.000 4.181 4.170 0.018 0.000 0.000 145 I CA 0.000 61.311 61.300 0.018 0.000 0.000 145 I CB 0.000 38.007 38.000 0.012 0.000 0.000 145 I HN 0.000 8.223 8.210 0.022 0.000 0.000