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 1f2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIEVNDDCMA CEACVEIcPD VFEMNEEGDK AVVINPDSDL DcVEEAIDSC DATA SEQUENCE PAEAIVRS 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 1 P HA 0.000 4.433 4.420 0.021 0.000 0.216 1 P C 0.000 177.329 177.300 0.048 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 I N -3.698 116.914 120.570 0.070 0.000 2.880 2 I HA -0.132 4.261 4.170 0.106 -0.160 0.296 2 I C -0.513 175.686 176.117 0.137 0.000 1.220 2 I CA -0.249 61.130 61.300 0.131 0.000 1.435 2 I CB -0.498 37.639 38.000 0.229 0.000 1.339 2 I HN 0.300 8.542 8.210 0.052 0.000 0.583 3 E N 4.914 125.180 120.200 0.110 0.000 2.314 3 E HA 0.304 4.711 4.350 0.095 0.000 0.272 3 E C -1.275 175.345 176.600 0.033 0.000 0.884 3 E CA -1.016 55.429 56.400 0.074 0.000 0.753 3 E CB 4.373 34.098 29.700 0.042 0.000 1.213 3 E HN 0.019 8.434 8.360 0.093 0.000 0.432 4 V N 0.145 120.066 119.914 0.013 0.000 3.342 4 V HA 0.155 4.282 4.120 -0.088 -0.060 0.322 4 V C -1.334 174.741 176.094 -0.032 0.000 1.370 4 V CA -1.141 61.129 62.300 -0.050 0.000 1.170 4 V CB -0.013 31.762 31.823 -0.079 0.000 1.101 4 V HN 0.585 8.797 8.190 0.037 0.000 0.442 5 N N -0.829 117.864 118.700 -0.010 0.000 6.260 5 N HA -0.366 4.373 4.740 -0.001 0.000 0.382 5 N C -1.294 174.212 175.510 -0.007 0.000 0.928 5 N CA 1.761 54.806 53.050 -0.008 0.000 1.195 5 N CB -0.572 37.905 38.487 -0.016 0.000 0.819 5 N HN -0.254 8.051 8.380 0.002 0.076 0.400 6 D N -1.798 118.599 120.400 -0.006 0.000 2.455 6 D HA 0.005 4.643 4.640 -0.003 0.000 0.228 6 D C 0.901 177.196 176.300 -0.009 0.000 1.070 6 D CA 1.681 55.678 54.000 -0.005 0.000 0.881 6 D CB 0.456 41.255 40.800 -0.002 0.000 1.087 6 D HN 0.248 8.614 8.370 -0.007 0.000 0.498 7 D N 0.570 120.963 120.400 -0.011 0.000 2.263 7 D HA -0.153 4.481 4.640 -0.010 0.000 0.208 7 D C 0.512 176.801 176.300 -0.017 0.000 0.971 7 D CA 1.078 55.070 54.000 -0.013 0.000 0.867 7 D CB -0.182 40.610 40.800 -0.014 0.000 0.929 7 D HN 0.062 8.425 8.370 -0.011 0.000 0.492 8 C N -1.253 118.033 119.300 -0.022 0.000 2.741 8 C HA -0.177 4.263 4.460 -0.033 0.000 0.403 8 C C -1.028 173.949 174.990 -0.021 0.000 1.282 8 C CA 0.695 59.696 59.018 -0.029 0.000 2.053 8 C CB 0.639 28.355 27.740 -0.040 0.000 2.731 8 C HN -0.380 7.800 8.230 -0.022 0.037 0.680 9 M N 3.544 123.130 119.600 -0.023 0.000 2.886 9 M HA 0.017 4.490 4.480 -0.012 0.000 0.199 9 M C -0.968 175.324 176.300 -0.014 0.000 1.435 9 M CA 1.819 57.109 55.300 -0.016 0.000 1.387 9 M CB 2.119 34.709 32.600 -0.015 0.000 0.981 9 M HN 0.242 8.514 8.290 -0.029 0.000 0.533 10 A N -4.207 118.604 122.820 -0.016 0.000 1.934 10 A HA 0.170 4.482 4.320 -0.013 0.000 0.234 10 A C -0.790 176.787 177.584 -0.012 0.000 2.521 10 A CA -0.231 51.799 52.037 -0.011 0.000 2.053 10 A CB -1.602 17.395 19.000 -0.004 0.000 0.479 10 A HN -0.083 8.055 8.150 -0.019 0.000 0.942 11 C N 0.766 120.054 119.300 -0.020 0.000 2.446 11 C HA -0.135 4.317 4.460 -0.013 0.000 0.279 11 C C 0.657 175.640 174.990 -0.011 0.000 1.366 11 C CA 0.736 59.743 59.018 -0.018 0.000 1.763 11 C CB -0.717 27.007 27.740 -0.026 0.000 1.929 11 C HN 0.504 8.716 8.230 -0.029 0.000 0.509 12 E N -3.661 116.532 120.200 -0.011 0.000 3.628 12 E HA -0.449 3.907 4.350 0.011 0.000 0.309 12 E C -0.926 175.677 176.600 0.005 0.000 0.839 12 E CA 0.866 57.268 56.400 0.004 0.000 1.123 12 E CB -0.674 29.032 29.700 0.010 0.000 1.568 12 E HN 0.082 8.417 8.360 -0.019 0.014 0.440 13 A N -2.135 120.678 122.820 -0.012 0.000 1.873 13 A HA -0.256 4.065 4.320 0.001 0.000 0.215 13 A C 1.132 178.716 177.584 0.000 0.000 1.186 13 A CA 2.706 54.737 52.037 -0.010 0.000 0.616 13 A CB -0.446 18.539 19.000 -0.025 0.000 0.823 13 A HN 0.117 8.203 8.150 -0.026 0.048 0.442 14 C N -5.348 113.933 119.300 -0.033 0.000 2.422 14 C HA -0.275 4.187 4.460 0.005 0.000 0.279 14 C C 1.957 177.035 174.990 0.146 0.000 1.305 14 C CA 1.600 60.609 59.018 -0.014 0.000 1.757 14 C CB -1.857 25.698 27.740 -0.307 0.000 1.962 14 C HN 0.168 8.355 8.230 -0.072 0.000 0.499 15 V N 0.118 120.095 119.914 0.105 0.000 2.591 15 V HA -0.042 4.357 4.120 0.183 -0.169 0.249 15 V C 1.301 177.443 176.094 0.080 0.000 1.053 15 V CA 2.118 64.491 62.300 0.121 0.000 1.068 15 V CB -0.277 31.598 31.823 0.087 0.000 0.689 15 V HN -0.132 7.976 8.190 0.050 0.112 0.462 16 E N -2.579 117.654 120.200 0.055 0.000 2.435 16 E HA -0.161 4.210 4.350 0.036 0.000 0.195 16 E C 0.901 177.527 176.600 0.043 0.000 1.029 16 E CA 1.498 57.922 56.400 0.039 0.000 0.865 16 E CB 0.329 30.043 29.700 0.024 0.000 0.833 16 E HN -0.429 7.727 8.360 0.045 0.231 0.510 17 I N -2.463 118.145 120.570 0.063 0.000 3.039 17 I HA 0.020 4.217 4.170 0.045 0.000 0.270 17 I C -0.895 175.270 176.117 0.079 0.000 1.150 17 I CA -0.382 60.957 61.300 0.065 0.000 1.448 17 I CB 2.333 40.372 38.000 0.066 0.000 1.197 17 I HN -0.556 7.515 8.210 0.081 0.188 0.450 18 c N 0.979 119.652 118.600 0.122 0.000 3.362 18 c HA 0.466 5.065 4.570 0.049 0.000 0.276 18 c C -2.850 171.292 174.090 0.088 0.000 1.102 18 c CA -2.485 53.900 56.329 0.092 0.000 1.361 18 c CB 0.052 42.618 42.510 0.094 0.000 1.822 18 c HN 0.255 8.465 8.230 0.165 0.119 0.538 19 P HA 0.220 4.923 4.420 0.075 -0.238 0.242 19 P C -0.984 176.311 177.300 -0.007 0.000 1.197 19 P CA 1.254 64.379 63.100 0.042 0.000 0.765 19 P CB -0.058 31.663 31.700 0.034 0.000 0.936 20 D N -2.993 117.380 120.400 -0.045 0.000 2.367 20 D HA 0.052 4.657 4.640 -0.058 0.000 0.207 20 D C 0.558 176.755 176.300 -0.172 0.000 1.034 20 D CA 0.918 54.870 54.000 -0.081 0.000 0.861 20 D CB 0.178 40.938 40.800 -0.066 0.000 0.943 20 D HN 0.058 8.311 8.370 -0.037 0.095 0.515 21 V N -3.345 116.392 119.914 -0.295 0.000 3.307 21 V HA 0.064 3.890 4.120 -0.490 0.000 0.244 21 V C -1.018 174.547 176.094 -0.882 0.000 1.196 21 V CA 0.711 62.601 62.300 -0.684 0.000 1.132 21 V CB 2.193 33.443 31.823 -0.954 0.000 0.875 21 V HN -0.488 7.416 8.190 -0.212 0.159 0.468 22 F N -2.141 117.809 119.950 -0.000 0.000 2.562 22 F HA 0.625 5.288 4.527 -0.000 -0.136 0.319 22 F C -1.939 173.861 175.800 -0.000 0.000 1.154 22 F CA -1.807 56.193 58.000 -0.000 0.000 0.931 22 F CB 2.861 41.861 39.000 -0.000 0.000 1.198 22 F HN -0.062 8.174 8.300 -0.106 0.000 0.444 23 E N 2.228 122.515 120.200 0.145 0.000 2.336 23 E HA 0.495 4.898 4.350 0.088 0.000 0.267 23 E C -1.728 174.915 176.600 0.073 0.000 0.906 23 E CA -2.925 53.526 56.400 0.085 0.000 0.781 23 E CB 4.472 34.197 29.700 0.042 0.000 1.261 23 E HN 0.903 9.346 8.360 0.138 0.000 0.436 24 M N 0.291 119.921 119.600 0.050 0.000 2.252 24 M HA -0.186 4.318 4.480 0.039 0.000 0.333 24 M C 0.487 176.806 176.300 0.031 0.000 1.111 24 M CA 1.490 56.812 55.300 0.037 0.000 1.140 24 M CB -0.261 32.355 32.600 0.026 0.000 1.538 24 M HN 0.242 8.559 8.290 0.044 0.000 0.448 25 N N 3.180 121.896 118.700 0.027 0.000 2.188 25 N HA -0.209 4.546 4.740 0.026 0.000 0.253 25 N C 0.936 176.456 175.510 0.017 0.000 1.260 25 N CA 1.248 54.311 53.050 0.022 0.000 0.915 25 N CB 0.926 39.424 38.487 0.018 0.000 0.976 25 N HN -0.050 8.346 8.380 0.025 0.000 0.424 26 E N -1.582 118.625 120.200 0.013 0.000 2.299 26 E HA -0.157 4.200 4.350 0.010 0.000 0.193 26 E C -0.570 176.035 176.600 0.009 0.000 0.998 26 E CA 2.253 58.659 56.400 0.010 0.000 0.851 26 E CB 0.107 29.812 29.700 0.008 0.000 0.795 26 E HN 0.274 8.642 8.360 0.013 0.000 0.492 27 E N -3.840 116.365 120.200 0.009 0.000 2.715 27 E HA 0.079 4.433 4.350 0.007 0.000 0.224 27 E C -0.673 175.932 176.600 0.008 0.000 0.962 27 E CA -0.428 55.977 56.400 0.008 0.000 1.145 27 E CB 0.490 30.194 29.700 0.006 0.000 1.083 27 E HN -0.266 8.079 8.360 0.010 0.021 0.506 28 G N 0.789 109.595 108.800 0.011 0.000 2.160 28 G HA2 -0.280 3.752 3.960 0.015 0.000 0.251 28 G HA3 -0.280 3.687 3.960 0.011 0.000 0.251 28 G C -0.396 174.509 174.900 0.008 0.000 1.008 28 G CA 0.674 45.781 45.100 0.012 0.000 0.724 28 G HN 0.011 8.193 8.290 0.013 0.116 0.514 29 D N -1.792 118.612 120.400 0.008 0.000 2.349 29 D HA -0.078 4.564 4.640 0.003 0.000 0.224 29 D C -0.632 175.671 176.300 0.005 0.000 1.029 29 D CA 0.395 54.398 54.000 0.005 0.000 0.879 29 D CB 0.358 41.161 40.800 0.005 0.000 0.906 29 D HN 0.151 8.498 8.370 0.009 0.028 0.528 30 K N -5.115 115.290 120.400 0.008 0.000 2.598 30 K HA 0.125 4.621 4.320 0.002 -0.175 0.271 30 K C -2.538 174.072 176.600 0.017 0.000 0.947 30 K CA -0.939 55.353 56.287 0.008 0.000 0.854 30 K CB 2.372 34.877 32.500 0.009 0.000 1.401 30 K HN -0.752 7.440 8.250 0.011 0.065 0.415 31 A N 4.666 127.494 122.820 0.015 0.000 2.395 31 A HA -0.050 4.297 4.320 0.044 0.000 0.286 31 A C -1.183 176.440 177.584 0.065 0.000 1.193 31 A CA 0.311 52.369 52.037 0.035 0.000 0.852 31 A CB 0.033 19.033 19.000 0.001 0.000 1.118 31 A HN 0.384 8.535 8.150 0.001 0.000 0.524 32 V N 5.387 125.348 119.914 0.079 0.000 2.644 32 V HA 0.241 4.404 4.120 0.072 0.000 0.295 32 V C -1.008 175.161 176.094 0.124 0.000 1.053 32 V CA -1.834 60.514 62.300 0.080 0.000 0.987 32 V CB 3.113 34.966 31.823 0.050 0.000 1.006 32 V HN 0.762 8.995 8.190 0.071 0.000 0.472 33 V N 6.907 126.887 119.914 0.111 0.000 2.686 33 V HA -0.013 4.330 4.120 0.163 -0.125 0.295 33 V C 0.278 176.378 176.094 0.010 0.000 1.057 33 V CA -0.416 61.942 62.300 0.097 0.000 1.012 33 V CB 0.215 32.096 31.823 0.098 0.000 1.006 33 V HN 0.206 8.447 8.190 0.086 0.000 0.477 34 I N 3.256 123.788 120.570 -0.063 0.000 4.338 34 I HA 0.164 4.313 4.170 -0.035 0.000 0.315 34 I C 0.013 176.073 176.117 -0.095 0.000 1.262 34 I CA 0.700 61.959 61.300 -0.068 0.000 1.298 34 I CB 1.605 39.566 38.000 -0.065 0.000 1.257 34 I HN 0.404 8.426 8.210 -0.145 0.101 0.444 35 N N 1.305 119.906 118.700 -0.164 0.000 2.898 35 N HA 0.439 5.118 4.740 -0.101 0.000 0.245 35 N C -2.068 173.366 175.510 -0.128 0.000 1.185 35 N CA -3.078 49.883 53.050 -0.149 0.000 0.879 35 N CB 1.035 39.404 38.487 -0.197 0.000 1.157 35 N HN -0.720 7.509 8.380 -0.251 0.000 0.503 36 P HA 0.114 4.518 4.420 -0.027 0.000 0.254 36 P C -1.635 175.648 177.300 -0.029 0.000 1.631 36 P CA -0.169 62.911 63.100 -0.034 0.000 0.861 36 P CB -1.270 30.421 31.700 -0.014 0.000 1.663 37 D N -2.662 117.711 120.400 -0.046 0.000 4.559 37 D HA -0.019 4.608 4.640 -0.021 0.000 0.212 37 D C -0.477 175.797 176.300 -0.044 0.000 1.399 37 D CA 0.262 54.242 54.000 -0.032 0.000 0.822 37 D CB 0.074 40.860 40.800 -0.024 0.000 1.402 37 D HN -0.317 7.985 8.370 -0.073 0.025 0.901 38 S N 0.460 116.120 115.700 -0.067 0.000 2.700 38 S HA -0.171 4.393 4.470 -0.075 -0.139 0.250 38 S C -0.402 174.174 174.600 -0.041 0.000 1.355 38 S CA 1.630 59.786 58.200 -0.073 0.000 0.970 38 S CB 0.848 63.978 63.200 -0.116 0.000 0.975 38 S HN -0.596 7.664 8.310 -0.082 0.000 0.563 39 D N -3.441 116.938 120.400 -0.035 0.000 3.422 39 D HA 0.037 4.670 4.640 -0.012 0.000 0.277 39 D C -1.811 174.482 176.300 -0.013 0.000 1.625 39 D CA 0.005 53.994 54.000 -0.018 0.000 0.811 39 D CB -0.532 40.258 40.800 -0.017 0.000 1.454 39 D HN -0.138 8.206 8.370 -0.045 0.000 0.573 40 L N -3.900 117.315 121.223 -0.014 0.000 2.279 40 L HA 0.567 4.906 4.340 -0.002 0.000 0.262 40 L C 0.449 177.327 176.870 0.013 0.000 1.019 40 L CA -1.451 53.387 54.840 -0.004 0.000 0.823 40 L CB 1.443 43.495 42.059 -0.011 0.000 1.358 40 L HN -0.609 7.608 8.230 -0.021 0.000 0.432 41 D N -0.191 120.220 120.400 0.019 0.000 2.349 41 D HA 0.074 4.733 4.640 0.032 0.000 0.224 41 D C 1.054 177.383 176.300 0.050 0.000 1.029 41 D CA 1.473 55.491 54.000 0.031 0.000 0.879 41 D CB 0.105 40.919 40.800 0.023 0.000 0.906 41 D HN 0.380 8.758 8.370 0.014 0.000 0.528 42 c N -1.418 117.214 118.600 0.052 0.000 2.403 42 c HA -0.243 4.633 4.570 0.076 -0.260 0.282 42 c C 1.767 175.956 174.090 0.166 0.000 1.297 42 c CA 2.748 59.130 56.329 0.088 0.000 1.785 42 c CB -1.390 41.158 42.510 0.063 0.000 1.963 42 c HN 0.409 8.587 8.230 0.032 0.071 0.507 43 V N -1.086 118.924 119.914 0.159 0.000 2.515 43 V HA -0.411 3.956 4.120 0.412 0.000 0.250 43 V C 1.928 178.095 176.094 0.122 0.000 1.058 43 V CA 4.144 66.579 62.300 0.224 0.000 1.064 43 V CB -0.454 31.476 31.823 0.180 0.000 0.675 43 V HN -0.541 7.687 8.190 0.100 0.022 0.461 44 E N -0.449 119.798 120.200 0.079 0.000 2.107 44 E HA -0.340 4.034 4.350 0.040 0.000 0.191 44 E C 1.846 178.468 176.600 0.036 0.000 0.982 44 E CA 3.448 59.876 56.400 0.046 0.000 0.809 44 E CB 0.114 29.834 29.700 0.034 0.000 0.756 44 E HN 0.257 8.495 8.360 0.074 0.167 0.459 45 E N -1.661 118.567 120.200 0.047 0.000 2.230 45 E HA -0.104 4.259 4.350 0.021 0.000 0.192 45 E C 2.099 178.718 176.600 0.031 0.000 0.987 45 E CA 2.530 58.952 56.400 0.035 0.000 0.841 45 E CB -0.227 29.496 29.700 0.038 0.000 0.783 45 E HN -0.082 8.235 8.360 0.062 0.079 0.481 46 A N -1.363 121.493 122.820 0.062 0.000 2.066 46 A HA -0.129 4.197 4.320 0.011 0.000 0.218 46 A C 0.810 178.338 177.584 -0.094 0.000 1.157 46 A CA 2.223 54.270 52.037 0.017 0.000 0.670 46 A CB -0.253 18.855 19.000 0.181 0.000 0.804 46 A HN 0.530 8.540 8.150 0.106 0.204 0.453 47 I N -3.688 116.854 120.570 -0.048 0.000 2.512 47 I HA -0.227 3.871 4.170 -0.121 0.000 0.247 47 I C 1.921 178.011 176.117 -0.045 0.000 1.094 47 I CA 2.775 64.035 61.300 -0.067 0.000 1.427 47 I CB 0.657 38.637 38.000 -0.033 0.000 1.149 47 I HN -0.686 7.394 8.210 0.003 0.132 0.438 48 D N 0.855 121.242 120.400 -0.020 0.000 2.092 48 D HA -0.261 4.370 4.640 -0.016 0.000 0.193 48 D C 1.290 177.578 176.300 -0.020 0.000 0.994 48 D CA 3.117 57.108 54.000 -0.015 0.000 0.828 48 D CB 0.060 40.858 40.800 -0.003 0.000 0.963 48 D HN -0.162 8.204 8.370 -0.007 0.000 0.450 49 S N -1.576 114.112 115.700 -0.019 0.000 2.469 49 S HA -0.134 4.327 4.470 -0.014 0.000 0.238 49 S C 0.098 174.678 174.600 -0.034 0.000 0.998 49 S CA 1.857 60.045 58.200 -0.019 0.000 0.957 49 S CB 0.201 63.394 63.200 -0.011 0.000 0.764 49 S HN -0.362 7.825 8.310 -0.013 0.115 0.514 50 C N 3.288 122.557 119.300 -0.052 0.000 2.349 50 C HA 0.408 4.830 4.460 -0.064 0.000 0.348 50 C C -0.283 174.677 174.990 -0.049 0.000 1.223 50 C CA -3.206 55.772 59.018 -0.067 0.000 1.746 50 C CB 0.157 27.831 27.740 -0.111 0.000 2.360 50 C HN -0.498 7.570 8.230 -0.054 0.130 0.533 51 P HA -0.028 4.376 4.420 -0.027 0.000 0.224 51 P C -0.074 177.206 177.300 -0.032 0.000 1.157 51 P CA 1.607 64.689 63.100 -0.030 0.000 0.799 51 P CB 0.170 31.856 31.700 -0.024 0.000 0.809 52 A N -2.700 120.096 122.820 -0.040 0.000 2.208 52 A HA -0.022 4.280 4.320 -0.030 0.000 0.209 52 A C -0.955 176.603 177.584 -0.044 0.000 1.161 52 A CA -0.669 51.345 52.037 -0.038 0.000 0.782 52 A CB 0.220 19.196 19.000 -0.041 0.000 0.816 52 A HN -0.230 7.877 8.150 -0.046 0.016 0.477 53 E N -3.182 116.986 120.200 -0.052 0.000 2.202 53 E HA -0.397 3.913 4.350 -0.067 0.000 0.214 53 E C -0.108 176.458 176.600 -0.057 0.000 1.303 53 E CA 0.770 57.138 56.400 -0.054 0.000 0.714 53 E CB -1.612 28.067 29.700 -0.036 0.000 1.130 53 E HN -0.703 7.433 8.360 -0.054 0.192 0.356 54 A N -3.406 119.370 122.820 -0.073 0.000 2.169 54 A HA -0.052 4.240 4.320 -0.047 0.000 0.212 54 A C -0.653 176.882 177.584 -0.081 0.000 1.153 54 A CA 0.587 52.584 52.037 -0.067 0.000 0.756 54 A CB 0.953 19.913 19.000 -0.066 0.000 0.813 54 A HN -0.394 7.705 8.150 -0.087 -0.001 0.471 55 I N -0.340 120.157 120.570 -0.122 0.000 2.371 55 I HA 0.427 4.777 4.170 -0.120 -0.253 0.290 55 I C -0.223 175.860 176.117 -0.055 0.000 1.028 55 I CA -0.461 60.756 61.300 -0.139 0.000 1.345 55 I CB -0.372 37.444 38.000 -0.308 0.000 1.407 55 I HN -0.512 7.574 8.210 -0.132 0.044 0.501 56 V N 3.064 122.973 119.914 -0.009 0.000 3.087 56 V HA 0.470 4.596 4.120 0.010 0.000 0.306 56 V C -0.877 175.243 176.094 0.043 0.000 1.187 56 V CA -2.952 59.356 62.300 0.013 0.000 0.999 56 V CB 2.890 34.716 31.823 0.004 0.000 1.049 56 V HN 0.802 8.996 8.190 0.007 0.000 0.431 57 R N 2.356 122.880 120.500 0.041 0.000 3.732 57 R HA 0.044 4.423 4.340 0.065 0.000 0.258 57 R C -0.379 175.940 176.300 0.033 0.000 1.661 57 R CA -0.744 55.383 56.100 0.046 0.000 1.424 57 R CB -1.596 28.728 30.300 0.040 0.000 1.308 57 R HN 0.564 8.852 8.270 0.030 0.000 0.634 58 S N 0.000 115.719 115.700 0.031 0.000 2.498 58 S HA 0.000 4.481 4.470 0.018 0.000 0.327 58 S CA 0.000 58.214 58.200 0.023 0.000 1.107 58 S CB 0.000 63.213 63.200 0.022 0.000 0.593 58 S HN 0.000 8.232 8.310 0.035 0.099 0.517