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 1efn_1_C DATA FIRST_RESID 85 DATA SEQUENCE ALFVALYDYE AITEDDLSFH KGEKFQILNS SEGDWWEARS LTTGETGYIP DATA SEQUENCE SNYVAPV 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 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A C 0.000 177.715 177.584 0.218 0.000 1.274 85 A CA 0.000 52.104 52.037 0.111 0.000 0.836 85 A CB 0.000 19.088 19.000 0.146 0.000 0.831 86 L N 1.057 122.371 121.223 0.152 0.000 2.468 86 L HA 0.705 5.045 4.340 -0.000 0.000 0.254 86 L C -0.206 176.837 176.870 0.288 0.000 1.171 86 L CA -0.427 54.553 54.840 0.234 0.000 0.809 86 L CB 0.719 42.849 42.059 0.118 0.000 1.155 86 L HN 0.611 8.841 8.230 0.000 0.000 0.473 87 F N -0.206 119.821 119.950 0.128 0.000 2.603 87 F HA 0.623 5.150 4.527 -0.000 0.000 0.317 87 F C -0.238 175.668 175.800 0.177 0.000 1.066 87 F CA -0.683 57.410 58.000 0.155 0.000 0.941 87 F CB 2.075 41.197 39.000 0.203 0.000 1.291 87 F HN -0.047 8.253 8.300 0.000 0.000 0.472 88 V N 1.774 121.850 119.914 0.271 0.000 2.656 88 V HA 0.822 4.941 4.120 -0.000 0.000 0.307 88 V C -0.900 175.321 176.094 0.211 0.000 1.051 88 V CA -0.828 61.594 62.300 0.203 0.000 0.893 88 V CB 1.717 33.584 31.823 0.072 0.000 0.999 88 V HN 0.930 9.120 8.190 0.000 0.000 0.426 89 A N 6.322 129.300 122.820 0.264 0.000 2.438 89 A HA 0.436 4.756 4.320 -0.000 0.000 0.280 89 A C 0.765 178.439 177.584 0.150 0.000 1.160 89 A CA -0.124 52.074 52.037 0.268 0.000 0.821 89 A CB -0.042 19.250 19.000 0.487 0.000 1.101 89 A HN 0.979 9.129 8.150 0.000 0.000 0.515 90 L N 1.807 123.018 121.223 -0.020 0.000 2.395 90 L HA 0.080 4.420 4.340 -0.000 0.000 0.218 90 L C -0.175 176.269 176.870 -0.710 0.000 1.130 90 L CA 0.639 55.223 54.840 -0.427 0.000 0.826 90 L CB -0.660 40.975 42.059 -0.707 0.000 0.941 90 L HN 0.750 8.980 8.230 0.000 0.000 0.451 91 Y N -2.275 118.139 120.300 0.190 0.000 2.728 91 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 91 Y C -0.472 175.654 175.900 0.377 0.000 1.234 91 Y CA -1.693 56.506 58.100 0.165 0.000 1.070 91 Y CB 0.636 39.028 38.460 -0.113 0.000 1.300 91 Y HN -0.250 8.030 8.280 0.000 0.000 0.467 92 D N 0.100 120.774 120.400 0.457 0.000 2.253 92 D HA 0.258 4.898 4.640 -0.000 0.000 0.249 92 D C -1.528 174.878 176.300 0.177 0.000 1.049 92 D CA 0.058 54.231 54.000 0.289 0.000 0.929 92 D CB 1.687 42.640 40.800 0.255 0.000 1.176 92 D HN 0.467 8.837 8.370 0.000 0.000 0.437 93 Y N 0.466 120.488 120.300 -0.463 0.000 2.396 93 Y HA 0.213 4.762 4.550 -0.001 0.000 0.332 93 Y C -1.228 174.385 175.900 -0.478 0.000 1.034 93 Y CA -0.769 56.986 58.100 -0.575 0.000 1.057 93 Y CB 1.542 39.344 38.460 -1.096 0.000 1.220 93 Y HN 0.268 8.548 8.280 0.000 0.000 0.440 94 E N 5.382 125.015 120.200 -0.945 0.000 2.145 94 E HA 0.688 5.038 4.350 -0.000 0.000 0.262 94 E C -1.074 174.997 176.600 -0.881 0.000 0.883 94 E CA -0.749 55.232 56.400 -0.698 0.000 0.748 94 E CB 1.015 30.499 29.700 -0.359 0.000 1.140 94 E HN 0.861 9.221 8.360 0.000 0.000 0.417 95 A N 4.514 126.918 122.820 -0.693 0.000 2.406 95 A HA 0.269 4.588 4.320 -0.000 0.000 0.243 95 A C 0.605 178.062 177.584 -0.211 0.000 1.082 95 A CA -0.056 51.748 52.037 -0.388 0.000 0.786 95 A CB 0.443 19.394 19.000 -0.082 0.000 1.029 95 A HN 0.881 9.031 8.150 0.000 0.000 0.495 96 I N -0.485 120.015 120.570 -0.116 0.000 4.197 96 I HA 0.017 4.186 4.170 -0.000 0.000 0.307 96 I C 1.209 177.299 176.117 -0.045 0.000 1.236 96 I CA 0.823 62.076 61.300 -0.077 0.000 1.321 96 I CB 0.160 38.122 38.000 -0.063 0.000 1.309 96 I HN 0.819 9.029 8.210 0.000 0.000 0.450 97 T N -1.763 112.772 114.554 -0.033 0.000 2.754 97 T HA 0.049 4.398 4.350 -0.000 0.000 0.286 97 T C 0.815 175.512 174.700 -0.004 0.000 0.997 97 T CA -0.301 61.785 62.100 -0.023 0.000 0.982 97 T CB 1.555 70.399 68.868 -0.039 0.000 1.027 97 T HN 0.228 8.468 8.240 0.000 0.000 0.529 98 E N -0.362 119.839 120.200 0.001 0.000 2.190 98 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 98 E C 0.884 177.499 176.600 0.025 0.000 0.978 98 E CA 0.522 56.927 56.400 0.010 0.000 0.839 98 E CB -0.049 29.653 29.700 0.003 0.000 0.787 98 E HN 0.695 9.055 8.360 0.000 0.000 0.473 99 D N 0.959 121.380 120.400 0.035 0.000 2.355 99 D HA -0.004 4.635 4.640 -0.000 0.000 0.218 99 D C -0.457 175.899 176.300 0.094 0.000 1.004 99 D CA 0.428 54.457 54.000 0.048 0.000 0.880 99 D CB 0.106 40.965 40.800 0.098 0.000 0.911 99 D HN 0.129 8.499 8.370 0.000 0.000 0.528 100 D N 0.033 120.513 120.400 0.134 0.000 2.329 100 D HA 0.251 4.890 4.640 -0.000 0.000 0.246 100 D C -0.370 176.081 176.300 0.251 0.000 1.111 100 D CA -0.493 53.665 54.000 0.263 0.000 0.941 100 D CB 1.297 42.301 40.800 0.341 0.000 1.169 100 D HN -0.089 8.281 8.370 0.000 0.000 0.441 101 L N 1.102 122.550 121.223 0.374 0.000 2.298 101 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 101 L C -0.452 176.709 176.870 0.485 0.000 1.013 101 L CA -0.243 54.820 54.840 0.372 0.000 0.824 101 L CB 1.101 43.397 42.059 0.396 0.000 1.221 101 L HN 0.133 8.363 8.230 0.000 0.000 0.418 102 S N 4.856 120.697 115.700 0.235 0.000 2.592 102 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 102 S C -0.619 174.107 174.600 0.209 0.000 1.326 102 S CA -0.074 58.134 58.200 0.014 0.000 1.024 102 S CB 0.493 63.614 63.200 -0.132 0.000 0.921 102 S HN 0.540 8.850 8.310 0.000 0.000 0.527 103 F N -1.225 118.793 119.950 0.113 0.000 2.807 103 F HA 0.548 5.075 4.527 -0.001 0.000 0.316 103 F C -0.992 174.821 175.800 0.021 0.000 1.162 103 F CA -1.178 56.913 58.000 0.151 0.000 0.910 103 F CB 0.853 40.169 39.000 0.528 0.000 1.314 103 F HN 0.407 8.707 8.300 0.000 0.000 0.454 104 H N 0.499 119.848 119.070 0.466 0.000 2.670 104 H HA 0.408 4.965 4.556 0.000 0.000 0.361 104 H C -0.829 174.729 175.328 0.384 0.000 1.169 104 H CA -1.016 55.223 56.048 0.317 0.000 1.198 104 H CB 2.272 32.140 29.762 0.178 0.000 1.700 104 H HN 0.754 9.034 8.280 0.000 0.000 0.542 105 K N -0.037 120.626 120.400 0.438 0.000 2.527 105 K HA 0.045 4.364 4.320 -0.000 0.000 0.278 105 K C 0.880 177.604 176.600 0.208 0.000 0.981 105 K CA 1.307 57.765 56.287 0.285 0.000 1.009 105 K CB 0.044 32.643 32.500 0.164 0.000 0.895 105 K HN 0.905 9.155 8.250 0.000 0.000 0.493 106 G N 2.237 111.125 108.800 0.148 0.000 2.284 106 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.247 106 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.247 106 G C 0.106 175.048 174.900 0.070 0.000 1.012 106 G CA 0.471 45.624 45.100 0.087 0.000 0.618 106 G HN 0.725 9.015 8.290 0.000 0.000 0.521 107 E N 1.114 121.378 120.200 0.106 0.000 2.415 107 E HA 0.464 4.813 4.350 -0.000 0.000 0.262 107 E C 0.307 176.769 176.600 -0.229 0.000 1.038 107 E CA 0.069 56.426 56.400 -0.072 0.000 0.921 107 E CB 0.282 29.931 29.700 -0.085 0.000 0.950 107 E HN 0.388 8.748 8.360 0.000 0.000 0.438 108 K N 2.731 122.908 120.400 -0.373 0.000 2.203 108 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 108 K C -1.134 175.151 176.600 -0.525 0.000 0.944 108 K CA -0.617 55.511 56.287 -0.265 0.000 0.829 108 K CB 1.094 33.547 32.500 -0.078 0.000 1.125 108 K HN 0.308 8.558 8.250 0.000 0.000 0.430 109 F N 0.369 120.352 119.950 0.056 0.000 2.631 109 F HA 0.371 4.898 4.527 -0.001 0.000 0.328 109 F C -0.207 175.644 175.800 0.084 0.000 1.067 109 F CA -0.902 57.123 58.000 0.042 0.000 0.969 109 F CB 1.972 40.964 39.000 -0.012 0.000 1.332 109 F HN 0.313 8.613 8.300 0.000 0.000 0.490 110 Q N 1.867 121.820 119.800 0.255 0.000 2.309 110 Q HA 0.469 4.809 4.340 -0.000 0.000 0.270 110 Q C -1.530 174.517 176.000 0.079 0.000 1.023 110 Q CA -0.690 55.202 55.803 0.148 0.000 0.758 110 Q CB 1.292 30.085 28.738 0.091 0.000 1.247 110 Q HN 0.459 8.729 8.270 0.000 0.000 0.455 111 I N 5.850 126.403 120.570 -0.028 0.000 2.471 111 I HA 0.010 4.179 4.170 -0.000 0.000 0.286 111 I C 0.891 176.939 176.117 -0.114 0.000 1.079 111 I CA 0.329 61.544 61.300 -0.142 0.000 1.398 111 I CB 0.686 38.429 38.000 -0.427 0.000 1.403 111 I HN 0.877 9.087 8.210 0.000 0.000 0.530 112 L N 4.305 125.485 121.223 -0.073 0.000 2.357 112 L HA 0.166 4.506 4.340 -0.000 0.000 0.211 112 L C 0.530 177.357 176.870 -0.072 0.000 1.075 112 L CA 0.514 55.322 54.840 -0.054 0.000 0.830 112 L CB -0.143 41.903 42.059 -0.022 0.000 0.996 112 L HN 0.611 8.841 8.230 0.000 0.000 0.467 113 N N -0.771 117.886 118.700 -0.071 0.000 2.369 113 N HA 0.193 4.933 4.740 -0.000 0.000 0.287 113 N C -0.247 175.162 175.510 -0.169 0.000 1.067 113 N CA 0.041 53.050 53.050 -0.068 0.000 0.888 113 N CB 1.821 40.343 38.487 0.059 0.000 1.616 113 N HN -0.035 8.345 8.380 0.000 0.000 0.482 114 S N -0.066 115.447 115.700 -0.311 0.000 2.911 114 S HA 0.089 4.559 4.470 -0.000 0.000 0.261 114 S C 0.590 175.065 174.600 -0.207 0.000 1.021 114 S CA 0.184 58.033 58.200 -0.586 0.000 1.222 114 S CB -0.517 61.894 63.200 -1.315 0.000 1.171 114 S HN 0.403 8.713 8.310 0.000 0.000 0.669 115 S N 1.309 116.952 115.700 -0.095 0.000 2.517 115 S HA 0.174 4.644 4.470 -0.000 0.000 0.214 115 S C 1.204 175.817 174.600 0.022 0.000 0.991 115 S CA 0.184 58.369 58.200 -0.026 0.000 0.906 115 S CB -0.359 62.819 63.200 -0.036 0.000 0.789 115 S HN 0.547 8.857 8.310 0.000 0.000 0.513 116 E N 1.789 122.011 120.200 0.037 0.000 2.416 116 E HA 0.355 4.705 4.350 -0.000 0.000 0.189 116 E C 0.751 177.382 176.600 0.052 0.000 1.091 116 E CA 0.308 56.730 56.400 0.036 0.000 0.889 116 E CB -0.487 29.233 29.700 0.033 0.000 1.015 116 E HN 0.629 8.989 8.360 0.000 0.000 0.479 117 G N 0.649 109.513 108.800 0.106 0.000 2.270 117 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.268 117 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.268 117 G C -0.449 174.583 174.900 0.219 0.000 1.312 117 G CA -0.140 45.038 45.100 0.129 0.000 1.050 117 G HN 0.147 8.437 8.290 0.000 0.000 0.474 118 D N -0.422 120.061 120.400 0.140 0.000 2.349 118 D HA 0.201 4.841 4.640 -0.000 0.000 0.214 118 D C -0.248 175.914 176.300 -0.231 0.000 1.063 118 D CA 0.269 54.255 54.000 -0.024 0.000 0.847 118 D CB 0.172 40.915 40.800 -0.095 0.000 0.933 118 D HN 0.272 8.642 8.370 0.000 0.000 0.513 119 W N 1.100 122.320 121.300 -0.133 0.000 2.278 119 W HA 0.267 4.927 4.660 -0.000 0.000 0.317 119 W C -0.313 176.243 176.519 0.061 0.000 1.030 119 W CA -1.012 56.232 57.345 -0.169 0.000 1.334 119 W CB 0.596 29.920 29.460 -0.226 0.000 1.215 119 W HN -0.200 7.980 8.180 0.000 0.000 0.405 120 W N 2.088 123.448 121.300 0.100 0.000 2.283 120 W HA 0.278 4.938 4.660 -0.000 0.000 0.341 120 W C 0.298 177.023 176.519 0.344 0.000 1.206 120 W CA -1.469 55.943 57.345 0.110 0.000 1.294 120 W CB 0.375 29.774 29.460 -0.101 0.000 1.154 120 W HN 0.203 8.383 8.180 0.000 0.000 0.613 121 E N 1.188 121.698 120.200 0.518 0.000 2.081 121 E HA 0.528 4.877 4.350 -0.000 0.000 0.276 121 E C -0.872 175.783 176.600 0.092 0.000 0.950 121 E CA -0.207 56.332 56.400 0.232 0.000 0.776 121 E CB 0.693 30.466 29.700 0.122 0.000 1.094 121 E HN 0.426 8.786 8.360 0.000 0.000 0.402 122 A N 4.815 127.671 122.820 0.060 0.000 2.354 122 A HA 0.617 4.937 4.320 -0.000 0.000 0.321 122 A C -0.716 176.948 177.584 0.133 0.000 1.125 122 A CA -0.797 51.283 52.037 0.070 0.000 0.799 122 A CB 1.407 20.382 19.000 -0.041 0.000 1.293 122 A HN 0.674 8.824 8.150 0.000 0.000 0.452 123 R N 1.210 121.819 120.500 0.182 0.000 2.393 123 R HA 0.468 4.808 4.340 -0.000 0.000 0.315 123 R C -0.540 175.876 176.300 0.192 0.000 0.952 123 R CA -0.145 56.045 56.100 0.151 0.000 0.842 123 R CB 1.394 31.741 30.300 0.078 0.000 1.163 123 R HN 0.762 9.032 8.270 0.000 0.000 0.450 124 S N 4.483 120.271 115.700 0.147 0.000 2.516 124 S HA 0.097 4.567 4.470 -0.000 0.000 0.282 124 S C 1.483 176.045 174.600 -0.064 0.000 1.286 124 S CA -0.499 57.679 58.200 -0.037 0.000 1.066 124 S CB 0.489 63.686 63.200 -0.004 0.000 0.884 124 S HN 0.708 9.018 8.310 0.000 0.000 0.491 125 L N 4.318 125.460 121.223 -0.136 0.000 2.217 125 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 125 L C 2.544 179.376 176.870 -0.063 0.000 1.107 125 L CA 0.898 55.694 54.840 -0.073 0.000 0.783 125 L CB -0.864 41.150 42.059 -0.076 0.000 0.919 125 L HN 0.651 8.881 8.230 0.000 0.000 0.442 126 T N -0.998 113.502 114.554 -0.090 0.000 2.698 126 T HA -0.131 4.219 4.350 -0.000 0.000 0.260 126 T C 1.860 176.548 174.700 -0.019 0.000 1.044 126 T CA 2.050 64.121 62.100 -0.049 0.000 1.149 126 T CB -0.113 68.724 68.868 -0.052 0.000 0.864 126 T HN 0.486 8.726 8.240 0.000 0.000 0.419 127 T N -1.778 112.771 114.554 -0.009 0.000 3.014 127 T HA 0.409 4.759 4.350 -0.000 0.000 0.250 127 T C 1.732 176.442 174.700 0.016 0.000 1.060 127 T CA 0.877 62.984 62.100 0.013 0.000 1.040 127 T CB 0.156 69.043 68.868 0.031 0.000 0.971 127 T HN 0.538 8.778 8.240 0.000 0.000 0.497 128 G N 1.336 110.144 108.800 0.014 0.000 2.148 128 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 128 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 128 G C -0.201 174.719 174.900 0.033 0.000 0.981 128 G CA 0.285 45.397 45.100 0.021 0.000 0.670 128 G HN 0.826 9.116 8.290 0.000 0.000 0.528 129 E N 1.305 121.534 120.200 0.048 0.000 2.313 129 E HA 0.505 4.855 4.350 -0.000 0.000 0.276 129 E C 0.767 177.415 176.600 0.079 0.000 1.031 129 E CA 0.263 56.699 56.400 0.061 0.000 0.857 129 E CB 0.483 30.231 29.700 0.081 0.000 1.040 129 E HN 0.396 8.756 8.360 0.000 0.000 0.408 130 T N 0.952 115.534 114.554 0.046 0.000 2.888 130 T HA 0.837 5.186 4.350 -0.000 0.000 0.284 130 T C 0.184 174.876 174.700 -0.013 0.000 1.017 130 T CA -0.227 61.887 62.100 0.023 0.000 1.022 130 T CB 1.845 70.699 68.868 -0.024 0.000 1.013 130 T HN 0.579 8.819 8.240 0.000 0.000 0.465 131 G N 0.434 109.202 108.800 -0.053 0.000 2.342 131 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 131 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 131 G C -2.263 172.570 174.900 -0.110 0.000 1.313 131 G CA -0.984 44.045 45.100 -0.119 0.000 0.830 131 G HN 0.632 8.922 8.290 0.000 0.000 0.506 132 Y N 0.393 120.805 120.300 0.187 0.000 2.320 132 Y HA 0.642 5.192 4.550 -0.001 0.000 0.334 132 Y C 1.099 177.228 175.900 0.382 0.000 1.055 132 Y CA -0.841 57.415 58.100 0.259 0.000 1.143 132 Y CB 1.191 39.782 38.460 0.219 0.000 1.193 132 Y HN 0.615 8.895 8.280 0.000 0.000 0.477 133 I N 1.115 121.932 120.570 0.411 0.000 2.740 133 I HA 0.675 4.845 4.170 -0.000 0.000 0.303 133 I C -2.947 172.856 176.117 -0.523 0.000 1.044 133 I CA -3.246 58.075 61.300 0.036 0.000 1.064 133 I CB 2.567 40.420 38.000 -0.245 0.000 1.249 133 I HN 0.249 8.459 8.210 0.000 0.000 0.433 134 P HA 0.135 4.555 4.420 0.000 0.000 0.277 134 P C 0.738 177.487 177.300 -0.918 0.000 1.354 134 P CA -0.233 61.900 63.100 -1.613 0.000 0.891 134 P CB 0.997 31.687 31.700 -1.683 0.000 1.058 135 S N 3.246 118.321 115.700 -1.042 0.000 2.407 135 S HA -0.264 4.206 4.470 -0.000 0.000 0.235 135 S C 1.506 175.683 174.600 -0.705 0.000 1.036 135 S CA 1.588 59.028 58.200 -1.266 0.000 1.013 135 S CB -1.129 60.793 63.200 -2.131 0.000 0.820 135 S HN 0.483 8.793 8.310 0.000 0.000 0.476 136 N N 0.222 118.654 118.700 -0.446 0.000 2.571 136 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 136 N C 0.504 176.071 175.510 0.096 0.000 1.154 136 N CA 0.560 53.520 53.050 -0.151 0.000 0.907 136 N CB -0.714 37.703 38.487 -0.117 0.000 0.977 136 N HN 0.543 8.923 8.380 0.000 0.000 0.449 137 Y N 0.257 120.467 120.300 -0.149 0.000 2.467 137 Y HA 0.272 4.822 4.550 -0.000 0.000 0.250 137 Y C 0.874 176.818 175.900 0.073 0.000 1.155 137 Y CA -0.708 57.476 58.100 0.139 0.000 1.249 137 Y CB 0.503 39.078 38.460 0.192 0.000 1.146 137 Y HN 0.034 8.314 8.280 0.000 0.000 0.524 138 V N -2.203 117.756 119.914 0.075 0.000 3.001 138 V HA 1.021 5.141 4.120 -0.000 0.000 0.314 138 V C -0.524 175.684 176.094 0.189 0.000 1.099 138 V CA -1.323 61.039 62.300 0.103 0.000 0.989 138 V CB 1.503 33.352 31.823 0.042 0.000 1.040 138 V HN -0.070 8.120 8.190 0.000 0.000 0.434 139 A N 2.804 125.732 122.820 0.180 0.000 2.498 139 A HA 0.994 5.314 4.320 -0.000 0.000 0.298 139 A C -3.135 174.287 177.584 -0.271 0.000 1.075 139 A CA -2.020 50.029 52.037 0.020 0.000 0.714 139 A CB 1.779 20.757 19.000 -0.037 0.000 1.299 139 A HN 0.737 8.887 8.150 0.000 0.000 0.407 140 P HA 0.200 4.620 4.420 0.000 0.000 0.267 140 P C -0.038 177.038 177.300 -0.373 0.000 1.201 140 P CA 0.097 62.671 63.100 -0.878 0.000 0.775 140 P CB 0.500 31.841 31.700 -0.598 0.000 0.854 141 V N 0.000 119.750 119.914 -0.273 0.000 2.409 141 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 141 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 141 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 141 V HN 0.000 8.190 8.190 0.000 0.000 0.556