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 2wnm_1_A DATA FIRST_RESID 26 DATA SEQUENCE TGSLSVDNKK FWATVESSEH SFEVPIYAET LDEALELAEW QYVPAGFEVT DATA SEQUENCE RVRPCVAPK 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 26 T HA 0.000 4.369 4.350 0.032 0.000 0.228 26 T C 0.000 174.732 174.700 0.054 0.000 1.109 26 T CA 0.000 62.123 62.100 0.038 0.000 1.349 26 T CB 0.000 68.886 68.868 0.031 0.000 0.612 27 G N 1.933 110.764 108.800 0.051 0.000 2.448 27 G HA2 -0.082 3.909 3.960 0.052 0.000 0.218 27 G HA3 -0.082 3.925 3.960 0.078 0.000 0.218 27 G C 0.472 175.418 174.900 0.077 0.000 1.135 27 G CA 0.108 45.246 45.100 0.064 0.000 0.784 27 G HN 0.049 8.363 8.290 0.040 0.000 0.543 28 S N 0.724 116.460 115.700 0.059 0.000 3.170 28 S HA 0.091 4.705 4.470 0.072 -0.101 0.257 28 S C -0.668 173.967 174.600 0.059 0.000 1.284 28 S CA -0.624 57.611 58.200 0.058 0.000 0.973 28 S CB -0.306 62.917 63.200 0.038 0.000 1.330 28 S HN -0.085 8.233 8.310 0.047 0.020 0.493 29 L N 3.054 124.328 121.223 0.086 0.000 2.585 29 L HA 0.215 4.588 4.340 0.054 0.000 0.226 29 L C 0.590 177.529 176.870 0.116 0.000 1.113 29 L CA 0.173 55.067 54.840 0.091 0.000 0.876 29 L CB 0.955 43.091 42.059 0.129 0.000 1.072 29 L HN -0.148 8.146 8.230 0.108 0.000 0.468 30 S N 2.471 118.225 115.700 0.091 0.000 2.871 30 S HA -0.015 4.542 4.470 0.144 0.000 0.254 30 S C -0.889 173.738 174.600 0.044 0.000 1.088 30 S CA -0.016 58.226 58.200 0.071 0.000 1.166 30 S CB -1.311 61.892 63.200 0.004 0.000 0.826 30 S HN -0.378 7.929 8.310 0.079 0.051 0.471 31 V N -1.346 118.591 119.914 0.039 0.000 2.324 31 V HA -0.088 4.037 4.120 0.009 0.000 0.244 31 V C 0.444 176.539 176.094 0.002 0.000 1.144 31 V CA -0.033 62.273 62.300 0.010 0.000 1.158 31 V CB -1.734 30.087 31.823 -0.003 0.000 1.254 31 V HN -0.568 7.521 8.190 0.048 0.130 0.492 32 D N 2.014 122.415 120.400 0.002 0.000 2.429 32 D HA -0.473 4.162 4.640 -0.009 0.000 0.162 32 D C -1.034 175.270 176.300 0.006 0.000 1.615 32 D CA 3.564 57.562 54.000 -0.003 0.000 1.630 32 D CB -0.861 39.935 40.800 -0.007 0.000 1.347 32 D HN 0.369 8.708 8.370 0.000 0.031 0.454 33 N N 0.336 119.052 118.700 0.027 0.000 2.479 33 N HA -0.094 4.678 4.740 0.054 0.000 0.257 33 N C 0.054 175.626 175.510 0.103 0.000 1.232 33 N CA 0.497 53.594 53.050 0.079 0.000 0.920 33 N CB 0.713 39.236 38.487 0.060 0.000 1.105 33 N HN -0.261 7.993 8.380 0.017 0.136 0.444 34 K N 3.594 124.049 120.400 0.092 0.000 2.095 34 K HA -0.069 4.123 4.320 -0.212 0.000 0.258 34 K C -1.023 175.419 176.600 -0.263 0.000 1.120 34 K CA -1.237 54.995 56.287 -0.092 0.000 1.026 34 K CB -1.810 30.735 32.500 0.074 0.000 1.256 34 K HN 0.499 8.829 8.250 0.134 0.000 0.360 35 K N 4.543 124.680 120.400 -0.438 0.000 2.339 35 K HA 0.201 3.895 4.320 -1.299 -0.153 0.286 35 K C -0.945 175.078 176.600 -0.962 0.000 1.050 35 K CA 0.244 56.038 56.287 -0.822 0.000 0.956 35 K CB 1.099 33.237 32.500 -0.604 0.000 0.990 35 K HN -0.323 7.729 8.250 -0.293 0.022 0.475 36 F N 4.882 124.411 119.950 -0.703 0.000 2.579 36 F HA 0.418 4.917 4.527 -0.321 -0.165 0.324 36 F C -0.758 174.680 175.800 -0.604 0.000 1.058 36 F CA -1.503 56.218 58.000 -0.466 0.000 0.944 36 F CB 4.763 43.599 39.000 -0.275 0.000 1.245 36 F HN 0.919 8.675 8.300 -0.730 0.107 0.477 37 W N -0.279 121.072 121.300 0.085 0.000 2.336 37 W HA 0.325 5.153 4.660 0.029 -0.151 0.315 37 W C -1.268 175.278 176.519 0.046 0.000 1.016 37 W CA -1.405 55.960 57.345 0.033 0.000 1.318 37 W CB 1.922 31.374 29.460 -0.014 0.000 1.247 37 W HN 1.281 9.505 8.180 0.271 0.119 0.414 38 A N 6.623 129.607 122.820 0.274 0.000 2.310 38 A HA 0.666 5.180 4.320 0.101 -0.133 0.300 38 A C -0.718 176.997 177.584 0.218 0.000 1.269 38 A CA -1.256 50.873 52.037 0.152 0.000 0.909 38 A CB 0.805 19.765 19.000 -0.067 0.000 1.144 38 A HN 0.536 8.860 8.150 0.291 0.000 0.540 39 T N 9.752 124.389 114.554 0.138 0.000 2.840 39 T HA 0.012 4.644 4.350 0.081 -0.233 0.276 39 T C -0.717 174.047 174.700 0.107 0.000 0.912 39 T CA 0.590 62.747 62.100 0.094 0.000 1.116 39 T CB -0.637 68.260 68.868 0.049 0.000 0.895 39 T HN 0.310 8.501 8.240 0.110 0.115 0.570 40 V N 7.449 127.444 119.914 0.134 0.000 2.356 40 V HA 0.013 4.298 4.120 0.192 -0.050 0.258 40 V C -0.877 175.226 176.094 0.016 0.000 1.065 40 V CA -1.022 61.369 62.300 0.151 0.000 0.935 40 V CB -1.431 30.541 31.823 0.249 0.000 1.061 40 V HN 0.136 8.327 8.190 0.145 0.086 0.484 41 E N 9.487 129.748 120.200 0.101 0.000 2.214 41 E HA 0.371 4.722 4.350 0.002 0.000 0.274 41 E C -1.186 175.541 176.600 0.211 0.000 0.977 41 E CA -1.504 54.948 56.400 0.088 0.000 0.827 41 E CB 3.440 33.186 29.700 0.076 0.000 1.130 41 E HN 1.101 9.432 8.360 0.137 0.111 0.394 42 S N 6.318 122.160 115.700 0.236 0.000 2.811 42 S HA 0.349 4.932 4.470 0.188 0.000 0.311 42 S C -0.154 174.560 174.600 0.189 0.000 1.152 42 S CA -1.439 56.908 58.200 0.246 0.000 0.864 42 S CB 2.767 66.169 63.200 0.336 0.000 1.226 42 S HN 0.451 8.755 8.310 0.168 0.108 0.541 43 S N -0.485 115.309 115.700 0.157 0.000 2.368 43 S HA -0.163 4.367 4.470 0.101 0.000 0.225 43 S C 0.827 175.517 174.600 0.150 0.000 1.030 43 S CA 2.268 60.541 58.200 0.123 0.000 0.999 43 S CB -0.139 63.113 63.200 0.086 0.000 0.844 43 S HN 0.396 8.790 8.310 0.140 0.000 0.459 44 E N -1.211 119.123 120.200 0.223 0.000 2.076 44 E HA -0.094 4.329 4.350 0.122 0.000 0.190 44 E C -0.229 176.546 176.600 0.291 0.000 0.979 44 E CA 1.202 57.727 56.400 0.210 0.000 0.807 44 E CB 0.600 30.394 29.700 0.158 0.000 0.761 44 E HN 0.209 8.715 8.360 0.267 0.014 0.454 45 H N -3.199 115.957 119.070 0.143 0.000 3.046 45 H HA 0.338 4.948 4.556 0.089 0.000 0.363 45 H C -1.680 173.718 175.328 0.117 0.000 1.203 45 H CA -2.234 53.891 56.048 0.128 0.000 1.169 45 H CB 2.460 32.314 29.762 0.154 0.000 1.851 45 H HN -0.634 8.003 8.280 0.594 0.000 0.546 46 S N 1.298 117.047 115.700 0.082 0.000 2.429 46 S HA 0.098 4.527 4.470 -0.069 0.000 0.302 46 S C -1.394 173.157 174.600 -0.082 0.000 1.115 46 S CA -0.888 57.293 58.200 -0.031 0.000 1.095 46 S CB 0.725 63.926 63.200 0.000 0.000 0.987 46 S HN 0.188 8.573 8.310 0.125 0.000 0.474 47 F N 6.093 125.762 119.950 -0.468 0.000 2.461 47 F HA 0.286 4.606 4.527 -0.344 0.000 0.337 47 F C -1.562 174.108 175.800 -0.216 0.000 1.079 47 F CA -0.595 57.131 58.000 -0.458 0.000 1.032 47 F CB 4.025 42.502 39.000 -0.870 0.000 1.327 47 F HN 0.816 8.839 8.300 -0.263 0.120 0.491 48 E N 0.096 120.143 120.200 -0.255 0.000 2.321 48 E HA 0.526 5.252 4.350 0.188 -0.263 0.281 48 E C -1.626 175.137 176.600 0.271 0.000 0.910 48 E CA -1.226 55.194 56.400 0.033 0.000 0.770 48 E CB 3.493 33.118 29.700 -0.125 0.000 1.225 48 E HN 0.069 7.952 8.360 -0.795 0.000 0.417 49 V N 2.382 122.609 119.914 0.522 0.000 2.656 49 V HA 0.477 4.894 4.120 0.496 0.000 0.307 49 V C -2.342 173.982 176.094 0.383 0.000 1.051 49 V CA -4.148 58.444 62.300 0.486 0.000 0.893 49 V CB 3.176 35.127 31.823 0.214 0.000 0.999 49 V HN 0.030 8.548 8.190 0.546 0.000 0.426 50 P HA 0.270 4.221 4.420 -1.163 -0.229 0.264 50 P C -0.830 176.329 177.300 -0.235 0.000 1.229 50 P CA -0.693 62.061 63.100 -0.576 0.000 0.780 50 P CB -0.503 30.870 31.700 -0.545 0.000 0.808 51 I N 5.108 125.500 120.570 -0.296 0.000 2.440 51 I HA 0.066 4.267 4.170 0.053 0.000 0.294 51 I C -1.098 174.816 176.117 -0.338 0.000 0.995 51 I CA -1.141 60.078 61.300 -0.135 0.000 1.306 51 I CB 1.488 39.431 38.000 -0.096 0.000 1.407 51 I HN 0.745 8.609 8.210 -0.374 0.122 0.501 52 Y N 4.990 125.331 120.300 0.069 0.000 2.332 52 Y HA 0.626 5.471 4.550 0.133 -0.215 0.326 52 Y C -0.973 174.969 175.900 0.070 0.000 0.978 52 Y CA -1.084 57.063 58.100 0.079 0.000 1.205 52 Y CB 2.064 40.535 38.460 0.018 0.000 1.131 52 Y HN 0.196 8.588 8.280 0.186 0.000 0.462 53 A N 4.712 127.684 122.820 0.254 0.000 2.535 53 A HA 0.518 4.926 4.320 0.060 -0.053 0.296 53 A C -2.933 174.758 177.584 0.179 0.000 1.248 53 A CA -1.316 50.785 52.037 0.107 0.000 0.686 53 A CB 2.995 21.936 19.000 -0.098 0.000 1.315 53 A HN -0.065 8.323 8.150 0.396 0.000 0.460 54 E N -1.778 118.468 120.200 0.077 0.000 2.065 54 E HA -0.074 4.360 4.350 0.140 0.000 0.191 54 E C -0.121 176.559 176.600 0.134 0.000 0.960 54 E CA 1.408 57.869 56.400 0.101 0.000 0.824 54 E CB 0.764 30.483 29.700 0.032 0.000 0.793 54 E HN 0.334 9.079 8.360 -0.003 -0.386 0.459 55 T N -3.427 111.124 114.554 -0.005 0.000 2.893 55 T HA 0.030 4.424 4.350 0.073 0.000 0.279 55 T C -0.154 174.354 174.700 -0.321 0.000 0.991 55 T CA -1.687 60.386 62.100 -0.046 0.000 0.950 55 T CB 1.943 70.772 68.868 -0.065 0.000 1.223 55 T HN -0.471 7.734 8.240 -0.057 0.000 0.585 56 L N -0.082 120.974 121.223 -0.279 0.000 2.209 56 L HA 0.091 3.769 4.340 -1.104 0.000 0.207 56 L C 1.384 178.027 176.870 -0.379 0.000 1.094 56 L CA 2.692 57.243 54.840 -0.482 0.000 0.790 56 L CB -0.398 41.572 42.059 -0.148 0.000 0.932 56 L HN 0.241 8.402 8.230 -0.115 0.000 0.447 57 D N -1.005 119.256 120.400 -0.230 0.000 2.144 57 D HA -0.289 4.257 4.640 -0.155 0.000 0.200 57 D C 2.014 178.191 176.300 -0.206 0.000 0.978 57 D CA 4.202 58.097 54.000 -0.175 0.000 0.833 57 D CB 0.067 40.798 40.800 -0.114 0.000 0.961 57 D HN 0.186 8.449 8.370 -0.179 0.000 0.470 58 E N 0.654 120.711 120.200 -0.237 0.000 2.047 58 E HA -0.289 4.171 4.350 -0.197 -0.229 0.191 58 E C 1.897 178.319 176.600 -0.296 0.000 0.987 58 E CA 2.699 58.959 56.400 -0.234 0.000 0.799 58 E CB 0.101 29.685 29.700 -0.194 0.000 0.752 58 E HN -0.559 7.652 8.360 -0.234 0.009 0.449 59 A N -0.166 122.370 122.820 -0.472 0.000 1.940 59 A HA -0.242 3.847 4.320 -0.386 0.000 0.219 59 A C 2.172 179.535 177.584 -0.369 0.000 1.176 59 A CA 3.024 54.733 52.037 -0.546 0.000 0.631 59 A CB -0.822 17.439 19.000 -1.231 0.000 0.814 59 A HN -0.315 7.486 8.150 -0.581 0.000 0.446 60 L N -1.755 119.275 121.223 -0.323 0.000 2.017 60 L HA -0.422 3.796 4.340 -0.202 0.000 0.208 60 L C 1.742 178.519 176.870 -0.154 0.000 1.073 60 L CA 3.121 57.835 54.840 -0.209 0.000 0.745 60 L CB 0.028 41.989 42.059 -0.163 0.000 0.894 60 L HN 0.267 8.070 8.230 -0.366 0.207 0.432 61 E N -1.055 119.061 120.200 -0.138 0.000 2.106 61 E HA -0.363 3.970 4.350 -0.027 0.000 0.192 61 E C 2.488 179.068 176.600 -0.034 0.000 0.984 61 E CA 2.665 59.022 56.400 -0.072 0.000 0.806 61 E CB -0.400 29.244 29.700 -0.092 0.000 0.750 61 E HN -0.225 8.035 8.360 -0.168 0.000 0.458 62 L N 0.012 121.163 121.223 -0.121 0.000 2.013 62 L HA -0.371 3.961 4.340 -0.014 0.000 0.212 62 L C 2.102 178.933 176.870 -0.065 0.000 1.073 62 L CA 2.578 57.379 54.840 -0.065 0.000 0.753 62 L CB -1.293 40.690 42.059 -0.126 0.000 0.890 62 L HN 0.251 8.186 8.230 -0.182 0.185 0.432 63 A N -0.831 121.790 122.820 -0.333 0.000 1.841 63 A HA -0.473 2.835 4.320 -1.687 0.000 0.216 63 A C 1.637 179.085 177.584 -0.226 0.000 1.199 63 A CA 3.398 54.999 52.037 -0.726 0.000 0.621 63 A CB -0.766 17.878 19.000 -0.593 0.000 0.835 63 A HN 0.120 8.088 8.150 -0.303 0.000 0.445 64 E N -3.584 116.584 120.200 -0.054 0.000 2.331 64 E HA -0.309 4.084 4.350 0.071 0.000 0.199 64 E C 1.170 177.860 176.600 0.149 0.000 1.008 64 E CA 2.145 58.583 56.400 0.062 0.000 0.843 64 E CB -0.152 29.578 29.700 0.050 0.000 0.761 64 E HN -0.580 7.727 8.360 -0.089 0.000 0.507 65 W N -1.650 119.640 121.300 -0.017 0.000 2.580 65 W HA -0.074 4.599 4.660 0.021 0.000 0.287 65 W C 1.247 177.815 176.519 0.083 0.000 1.175 65 W CA 2.238 59.595 57.345 0.021 0.000 1.409 65 W CB 0.869 30.326 29.460 -0.004 0.000 1.101 65 W HN -0.342 7.799 8.180 0.253 0.191 0.558 66 Q N -2.080 117.961 119.800 0.402 0.000 2.339 66 Q HA -0.050 4.346 4.340 0.092 0.000 0.205 66 Q C 1.196 177.425 176.000 0.382 0.000 0.925 66 Q CA 1.396 57.426 55.803 0.380 0.000 0.898 66 Q CB 0.561 29.670 28.738 0.618 0.000 1.013 66 Q HN 0.056 8.478 8.270 0.418 0.099 0.504 67 Y N -1.336 119.014 120.300 0.082 0.000 2.537 67 Y HA -0.027 4.577 4.550 0.090 0.000 0.303 67 Y C 1.015 176.943 175.900 0.047 0.000 1.176 67 Y CA -0.782 57.368 58.100 0.084 0.000 1.273 67 Y CB 0.083 38.613 38.460 0.117 0.000 1.110 67 Y HN 0.040 8.559 8.280 0.471 0.044 0.518 68 V N 2.391 122.380 119.914 0.125 0.000 2.261 68 V HA -0.245 3.911 4.120 0.059 0.000 0.246 68 V C 0.183 176.284 176.094 0.012 0.000 1.047 68 V CA 4.948 67.272 62.300 0.038 0.000 1.015 68 V CB -2.794 29.006 31.823 -0.039 0.000 0.642 68 V HN -0.126 8.027 8.190 0.100 0.097 0.446 69 P HA 0.076 4.470 4.420 -0.043 0.000 0.249 69 P C -1.119 176.160 177.300 -0.035 0.000 1.241 69 P CA 0.598 63.678 63.100 -0.034 0.000 0.781 69 P CB -1.352 30.323 31.700 -0.042 0.000 1.088 70 A N -3.132 119.686 122.820 -0.004 0.000 2.123 70 A HA -0.033 4.278 4.320 -0.015 0.000 0.214 70 A C 1.036 178.613 177.584 -0.012 0.000 1.152 70 A CA 0.196 52.244 52.037 0.018 0.000 0.728 70 A CB 0.456 19.482 19.000 0.044 0.000 0.814 70 A HN -0.452 7.493 8.150 0.031 0.224 0.464 71 G N -0.822 107.932 108.800 -0.076 0.000 2.640 71 G HA2 -0.339 3.366 3.960 -0.426 0.000 0.226 71 G HA3 -0.339 3.515 3.960 -0.176 0.000 0.226 71 G C -0.089 174.665 174.900 -0.243 0.000 1.222 71 G CA 0.423 45.377 45.100 -0.243 0.000 0.729 71 G HN -0.373 7.865 8.290 -0.025 0.037 0.516 72 F N 1.669 121.596 119.950 -0.038 0.000 2.373 72 F HA -0.156 4.355 4.527 -0.027 0.000 0.302 72 F C -0.594 175.225 175.800 0.033 0.000 1.247 72 F CA 0.246 58.234 58.000 -0.019 0.000 1.169 72 F CB 0.590 39.565 39.000 -0.041 0.000 1.309 72 F HN -0.666 7.567 8.300 0.044 0.093 0.537 73 E N 0.284 120.639 120.200 0.258 0.000 2.145 73 E HA 0.259 4.702 4.350 0.155 0.000 0.270 73 E C -1.057 175.643 176.600 0.167 0.000 0.906 73 E CA -2.082 54.419 56.400 0.169 0.000 0.761 73 E CB 2.403 32.170 29.700 0.111 0.000 1.116 73 E HN 0.483 8.912 8.360 0.295 0.108 0.408 74 V N 8.750 128.757 119.914 0.155 0.000 2.403 74 V HA 0.061 4.453 4.120 0.149 -0.182 0.265 74 V C -0.182 175.955 176.094 0.071 0.000 1.034 74 V CA -0.132 62.241 62.300 0.121 0.000 1.036 74 V CB 0.249 32.117 31.823 0.074 0.000 1.032 74 V HN 0.677 8.958 8.190 0.151 0.000 0.478 75 T N 8.029 122.624 114.554 0.069 0.000 3.044 75 T HA 0.118 4.495 4.350 0.045 0.000 0.255 75 T C -0.129 174.591 174.700 0.033 0.000 1.073 75 T CA 0.478 62.607 62.100 0.049 0.000 1.125 75 T CB 0.908 69.807 68.868 0.052 0.000 0.908 75 T HN 0.967 9.256 8.240 0.083 0.000 0.480 76 R N -0.690 119.831 120.500 0.036 0.000 2.739 76 R HA 0.305 4.655 4.340 0.017 0.000 0.271 76 R C -2.243 174.074 176.300 0.029 0.000 1.010 76 R CA -1.143 54.975 56.100 0.029 0.000 0.897 76 R CB 3.950 34.272 30.300 0.037 0.000 1.236 76 R HN -0.623 7.677 8.270 0.049 0.000 0.466 77 V N 0.606 120.533 119.914 0.021 0.000 2.612 77 V HA 0.461 4.818 4.120 0.075 -0.192 0.301 77 V C -0.835 175.311 176.094 0.088 0.000 1.059 77 V CA -0.972 61.346 62.300 0.031 0.000 0.886 77 V CB 3.107 34.883 31.823 -0.079 0.000 1.007 77 V HN 0.284 8.482 8.190 0.013 0.000 0.426 78 R N 5.591 126.206 120.500 0.191 0.000 2.803 78 R HA 0.734 5.191 4.340 0.195 0.000 0.276 78 R C -2.655 173.867 176.300 0.370 0.000 0.978 78 R CA -3.473 52.767 56.100 0.233 0.000 0.939 78 R CB 1.857 32.261 30.300 0.173 0.000 1.179 78 R HN 0.945 9.231 8.270 0.226 0.120 0.472 79 P HA 0.288 4.440 4.420 -0.446 0.000 0.287 79 P C -1.219 176.019 177.300 -0.102 0.000 1.281 79 P CA -0.504 62.574 63.100 -0.036 0.000 0.781 79 P CB 0.415 32.124 31.700 0.016 0.000 0.903 80 C N 6.074 125.222 119.300 -0.252 0.000 2.475 80 C HA -0.036 4.510 4.460 0.143 0.000 0.279 80 C C 0.757 175.680 174.990 -0.112 0.000 1.322 80 C CA -0.117 58.866 59.018 -0.059 0.000 1.734 80 C CB 0.939 28.601 27.740 -0.129 0.000 2.005 80 C HN 0.670 8.465 8.230 -0.554 0.103 0.495 81 V N -3.102 116.659 119.914 -0.254 0.000 5.562 81 V HA -0.375 3.616 4.120 -0.216 0.000 0.232 81 V C -1.788 174.255 176.094 -0.085 0.000 0.694 81 V CA 1.349 63.542 62.300 -0.179 0.000 0.574 81 V CB -2.151 29.587 31.823 -0.142 0.000 0.230 81 V HN -0.666 7.256 8.190 -0.446 0.000 0.568 82 A N 1.714 124.494 122.820 -0.067 0.000 2.435 82 A HA 0.393 4.701 4.320 -0.020 0.000 0.304 82 A C -1.854 175.721 177.584 -0.016 0.000 1.064 82 A CA -2.016 50.008 52.037 -0.022 0.000 0.727 82 A CB 1.557 20.564 19.000 0.011 0.000 1.284 82 A HN -0.546 7.546 8.150 -0.096 0.000 0.415 83 P HA 0.035 4.452 4.420 -0.004 0.000 0.241 83 P C -1.101 176.206 177.300 0.011 0.000 1.191 83 P CA 0.157 63.257 63.100 -0.001 0.000 0.771 83 P CB 0.673 32.372 31.700 -0.002 0.000 0.929 84 K N 0.000 120.412 120.400 0.020 0.000 0.000 84 K HA 0.000 4.339 4.320 0.031 0.000 0.000 84 K CA 0.000 56.306 56.287 0.032 0.000 0.000 84 K CB 0.000 32.515 32.500 0.025 0.000 0.000 84 K HN 0.000 8.182 8.250 0.018 0.079 0.000