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 2krm_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDYIVEYDYD AVHDDELTIR VGEIIRNVKK LQEEGWLEGE LNGRRGMFPD DATA SEQUENCE NFVKEIK 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 2 V HA 0.000 4.184 4.120 0.106 0.000 0.244 2 V C 0.000 176.242 176.094 0.247 0.000 1.182 2 V CA 0.000 62.396 62.300 0.160 0.000 1.235 2 V CB 0.000 31.920 31.823 0.162 0.000 1.184 3 D N 6.400 126.907 120.400 0.178 0.000 2.329 3 D HA 0.414 5.320 4.640 0.244 -0.120 0.246 3 D C -1.033 175.426 176.300 0.265 0.000 1.111 3 D CA 0.947 55.070 54.000 0.206 0.000 0.941 3 D CB 2.215 43.072 40.800 0.096 0.000 1.169 3 D HN 0.200 8.631 8.370 0.103 0.000 0.441 4 Y N -1.687 118.641 120.300 0.046 0.000 2.545 4 Y HA 0.348 5.057 4.550 0.048 -0.130 0.348 4 Y C -1.583 174.313 175.900 -0.007 0.000 1.002 4 Y CA -0.886 57.240 58.100 0.043 0.000 1.039 4 Y CB 4.974 43.499 38.460 0.107 0.000 1.271 4 Y HN -0.109 8.345 8.280 0.291 0.000 0.467 5 I N 1.024 121.652 120.570 0.096 0.000 2.404 5 I HA 0.685 5.037 4.170 0.024 -0.168 0.293 5 I C -1.481 174.670 176.117 0.057 0.000 0.992 5 I CA -2.980 58.342 61.300 0.038 0.000 1.149 5 I CB 3.745 41.739 38.000 -0.010 0.000 1.315 5 I HN 0.964 9.080 8.210 0.047 0.122 0.446 6 V N 9.493 129.422 119.914 0.025 0.000 2.470 6 V HA -0.110 4.202 4.120 0.110 -0.126 0.276 6 V C -0.090 176.006 176.094 0.004 0.000 1.040 6 V CA 1.485 63.816 62.300 0.050 0.000 1.008 6 V CB -0.077 31.769 31.823 0.039 0.000 0.990 6 V HN 1.145 9.224 8.190 -0.001 0.111 0.477 7 E N 6.879 127.072 120.200 -0.012 0.000 2.413 7 E HA 0.118 4.324 4.350 -0.240 0.000 0.203 7 E C -0.424 175.846 176.600 -0.551 0.000 0.957 7 E CA 0.085 56.321 56.400 -0.273 0.000 0.950 7 E CB 1.346 30.855 29.700 -0.318 0.000 0.957 7 E HN 0.985 9.294 8.360 0.113 0.119 0.497 8 Y N -1.840 118.445 120.300 -0.025 0.000 2.477 8 Y HA 0.069 4.565 4.550 -0.090 0.000 0.347 8 Y C -1.690 174.341 175.900 0.217 0.000 0.981 8 Y CA -0.991 57.048 58.100 -0.102 0.000 1.033 8 Y CB 2.752 40.783 38.460 -0.714 0.000 1.245 8 Y HN -0.577 7.812 8.280 0.181 0.000 0.455 9 D N 2.093 122.704 120.400 0.351 0.000 2.383 9 D HA -0.097 4.904 4.640 0.322 -0.168 0.252 9 D C -1.307 175.340 176.300 0.577 0.000 1.166 9 D CA 0.741 54.961 54.000 0.366 0.000 0.879 9 D CB 0.872 41.798 40.800 0.210 0.000 1.164 9 D HN -0.021 8.500 8.370 0.250 0.000 0.462 10 Y N 7.647 128.151 120.300 0.340 0.000 2.391 10 Y HA 0.280 4.974 4.550 0.241 0.000 0.341 10 Y C -2.456 173.521 175.900 0.129 0.000 0.965 10 Y CA -1.108 57.115 58.100 0.205 0.000 1.067 10 Y CB 4.106 42.573 38.460 0.011 0.000 1.199 10 Y HN 0.943 9.380 8.280 0.442 0.109 0.450 11 D N 7.061 127.100 120.400 -0.602 0.000 2.329 11 D HA 0.129 4.642 4.640 -0.212 0.000 0.232 11 D C -1.820 174.053 176.300 -0.712 0.000 1.088 11 D CA -0.081 53.648 54.000 -0.451 0.000 0.835 11 D CB 1.681 42.339 40.800 -0.238 0.000 1.078 11 D HN 0.244 8.228 8.370 -0.643 0.000 0.495 12 A N 4.568 127.212 122.820 -0.294 0.000 2.496 12 A HA -0.102 4.253 4.320 0.058 0.000 0.278 12 A C -0.268 177.267 177.584 -0.081 0.000 1.137 12 A CA 0.796 52.797 52.037 -0.060 0.000 0.805 12 A CB -0.346 18.715 19.000 0.101 0.000 1.077 12 A HN -0.165 7.914 8.150 -0.120 0.000 0.513 13 V N 3.050 122.927 119.914 -0.061 0.000 2.488 13 V HA -0.164 3.875 4.120 -0.134 0.000 0.246 13 V C 0.573 176.563 176.094 -0.174 0.000 1.046 13 V CA 1.970 64.204 62.300 -0.111 0.000 1.053 13 V CB 0.279 32.046 31.823 -0.094 0.000 0.679 13 V HN 0.293 8.485 8.190 0.004 0.000 0.458 14 H N -1.349 117.696 119.070 -0.043 0.000 2.530 14 H HA 0.135 4.662 4.556 -0.047 0.000 0.342 14 H C -0.661 174.645 175.328 -0.037 0.000 1.312 14 H CA -0.950 55.066 56.048 -0.053 0.000 1.376 14 H CB 1.606 31.312 29.762 -0.093 0.000 1.692 14 H HN -0.654 7.770 8.280 0.241 0.000 0.622 15 D N -1.634 118.826 120.400 0.099 0.000 2.249 15 D HA -0.139 4.522 4.640 0.036 0.000 0.205 15 D C 0.597 176.918 176.300 0.035 0.000 0.962 15 D CA 2.122 56.150 54.000 0.045 0.000 0.860 15 D CB 0.585 41.400 40.800 0.025 0.000 0.955 15 D HN 0.302 8.750 8.370 0.129 0.000 0.505 16 D N -4.735 115.675 120.400 0.017 0.000 2.328 16 D HA -0.078 4.555 4.640 -0.012 0.000 0.221 16 D C -1.045 175.232 176.300 -0.038 0.000 1.072 16 D CA -0.000 53.981 54.000 -0.031 0.000 0.850 16 D CB -0.351 40.394 40.800 -0.093 0.000 0.922 16 D HN 0.257 8.626 8.370 0.037 0.023 0.516 17 E N -0.231 119.984 120.200 0.025 0.000 2.249 17 E HA 0.276 4.776 4.350 -0.010 -0.156 0.280 17 E C -1.630 175.091 176.600 0.201 0.000 1.016 17 E CA -1.702 54.753 56.400 0.091 0.000 0.830 17 E CB 1.063 30.878 29.700 0.193 0.000 1.081 17 E HN -0.879 7.331 8.360 0.064 0.188 0.395 18 L N 4.080 125.474 121.223 0.285 0.000 2.290 18 L HA 0.183 4.650 4.340 0.211 0.000 0.284 18 L C -0.364 176.732 176.870 0.376 0.000 1.078 18 L CA -0.602 54.420 54.840 0.303 0.000 0.815 18 L CB 1.515 43.814 42.059 0.401 0.000 1.162 18 L HN 0.798 9.087 8.230 0.273 0.105 0.435 19 T N 8.471 123.172 114.554 0.245 0.000 3.185 19 T HA 0.007 4.684 4.350 0.320 -0.135 0.287 19 T C -0.676 174.135 174.700 0.185 0.000 1.051 19 T CA 0.558 62.791 62.100 0.223 0.000 1.051 19 T CB -1.296 67.633 68.868 0.102 0.000 1.034 19 T HN 0.447 8.789 8.240 0.170 0.000 0.685 20 I N 1.984 122.706 120.570 0.252 0.000 2.474 20 I HA 0.329 4.526 4.170 0.045 0.000 0.287 20 I C -1.246 174.976 176.117 0.175 0.000 1.048 20 I CA -0.967 60.413 61.300 0.133 0.000 1.383 20 I CB 1.131 39.163 38.000 0.054 0.000 1.412 20 I HN -0.508 7.968 8.210 0.445 0.000 0.531 21 R N 5.094 125.654 120.500 0.101 0.000 2.562 21 R HA 0.508 5.052 4.340 0.138 -0.121 0.298 21 R C -0.414 175.924 176.300 0.062 0.000 0.961 21 R CA -2.316 53.841 56.100 0.096 0.000 0.881 21 R CB 3.378 33.715 30.300 0.062 0.000 1.159 21 R HN 0.018 8.545 8.270 0.053 -0.225 0.450 22 V N 3.630 123.577 119.914 0.056 0.000 2.583 22 V HA -0.646 3.542 4.120 -0.010 -0.074 0.302 22 V C 1.205 177.289 176.094 -0.015 0.000 1.033 22 V CA 2.510 64.807 62.300 -0.004 0.000 1.194 22 V CB -1.016 30.778 31.823 -0.049 0.000 0.879 22 V HN 0.567 8.805 8.190 0.081 0.000 0.482 23 G N 6.592 115.377 108.800 -0.025 0.000 2.238 23 G HA2 -0.372 3.568 3.960 -0.033 0.000 0.217 23 G HA3 -0.372 3.575 3.960 -0.021 0.000 0.217 23 G C -0.472 174.419 174.900 -0.015 0.000 0.996 23 G CA -0.578 44.508 45.100 -0.024 0.000 0.632 23 G HN 0.967 9.113 8.290 -0.030 0.126 0.503 24 E N 0.761 120.954 120.200 -0.011 0.000 2.373 24 E HA 0.085 4.428 4.350 -0.012 0.000 0.263 24 E C -1.095 175.491 176.600 -0.023 0.000 1.073 24 E CA -0.455 55.936 56.400 -0.016 0.000 0.894 24 E CB 1.253 30.942 29.700 -0.018 0.000 1.008 24 E HN 0.062 8.353 8.360 -0.004 0.067 0.420 25 I N 1.748 122.305 120.570 -0.020 0.000 2.378 25 I HA 0.565 4.910 4.170 -0.004 -0.178 0.291 25 I C -0.133 175.970 176.117 -0.022 0.000 0.992 25 I CA -2.348 58.946 61.300 -0.011 0.000 1.154 25 I CB 0.664 38.666 38.000 0.003 0.000 1.315 25 I HN 0.200 8.400 8.210 -0.016 0.000 0.448 26 I N 6.933 127.485 120.570 -0.030 0.000 2.331 26 I HA 0.086 4.221 4.170 -0.058 0.000 0.292 26 I C -1.031 175.120 176.117 0.056 0.000 0.998 26 I CA -0.850 60.421 61.300 -0.048 0.000 1.267 26 I CB 1.344 39.200 38.000 -0.240 0.000 1.386 26 I HN 0.938 9.148 8.210 0.001 0.000 0.476 27 R N 7.667 128.200 120.500 0.056 0.000 2.347 27 R HA 0.049 4.681 4.340 0.073 -0.249 0.304 27 R C -0.259 176.102 176.300 0.101 0.000 1.072 27 R CA 0.178 56.322 56.100 0.073 0.000 0.980 27 R CB 0.724 31.056 30.300 0.052 0.000 0.986 27 R HN 0.526 8.732 8.270 0.035 0.085 0.448 28 N N 4.118 122.884 118.700 0.109 0.000 2.641 28 N HA -0.332 4.475 4.740 0.113 0.000 0.267 28 N C -1.811 173.779 175.510 0.134 0.000 1.087 28 N CA 1.046 54.161 53.050 0.110 0.000 0.731 28 N CB -1.558 36.974 38.487 0.076 0.000 0.886 28 N HN 0.296 8.924 8.380 0.104 -0.186 0.547 29 V N -0.012 120.013 119.914 0.185 0.000 2.372 29 V HA 0.105 4.564 4.120 0.187 -0.227 0.261 29 V C 0.709 176.811 176.094 0.013 0.000 1.055 29 V CA -0.016 62.371 62.300 0.144 0.000 0.930 29 V CB -0.385 31.516 31.823 0.131 0.000 1.031 29 V HN 0.224 8.462 8.190 0.234 0.092 0.479 30 K N 8.707 129.083 120.400 -0.040 0.000 2.185 30 K HA 0.440 4.756 4.320 -0.007 0.000 0.240 30 K C -1.801 174.720 176.600 -0.131 0.000 0.983 30 K CA -2.975 53.281 56.287 -0.051 0.000 0.873 30 K CB 2.345 34.833 32.500 -0.020 0.000 1.118 30 K HN 0.857 8.981 8.250 -0.034 0.105 0.441 31 K N 1.985 122.334 120.400 -0.085 0.000 2.201 31 K HA 0.009 4.238 4.320 -0.152 0.000 0.278 31 K C -0.587 175.966 176.600 -0.078 0.000 1.027 31 K CA -0.318 55.911 56.287 -0.096 0.000 0.909 31 K CB 0.589 33.060 32.500 -0.048 0.000 1.062 31 K HN 0.118 8.345 8.250 -0.038 0.000 0.465 32 L N 6.248 127.419 121.223 -0.086 0.000 2.544 32 L HA 0.225 4.529 4.340 -0.061 0.000 0.256 32 L C 0.134 176.986 176.870 -0.031 0.000 1.097 32 L CA -0.853 53.950 54.840 -0.061 0.000 0.812 32 L CB 1.160 43.176 42.059 -0.071 0.000 1.440 32 L HN -0.188 7.979 8.230 -0.106 0.000 0.496 33 Q N -2.690 117.096 119.800 -0.024 0.000 2.444 33 Q HA -0.075 4.258 4.340 -0.012 0.000 0.206 33 Q C 0.055 176.061 176.000 0.010 0.000 0.948 33 Q CA 0.445 56.241 55.803 -0.012 0.000 0.946 33 Q CB 0.229 28.956 28.738 -0.018 0.000 1.027 33 Q HN 0.159 8.407 8.270 -0.036 0.000 0.513 34 E N 0.144 120.369 120.200 0.042 0.000 2.109 34 E HA 0.118 4.524 4.350 0.093 0.000 0.278 34 E C -1.253 175.415 176.600 0.113 0.000 0.954 34 E CA -1.479 54.999 56.400 0.129 0.000 0.779 34 E CB 0.693 30.538 29.700 0.241 0.000 1.093 34 E HN -0.151 8.146 8.360 0.029 0.081 0.401 35 E N 5.948 126.172 120.200 0.040 0.000 2.498 35 E HA -0.283 4.034 4.350 -0.054 0.000 0.252 35 E C 0.355 176.839 176.600 -0.193 0.000 1.025 35 E CA 1.595 57.965 56.400 -0.051 0.000 0.938 35 E CB -0.119 29.556 29.700 -0.042 0.000 0.947 35 E HN 0.541 8.931 8.360 0.049 0.000 0.478 36 G N 1.532 110.168 108.800 -0.275 0.000 2.141 36 G HA2 -0.278 3.456 3.960 -0.378 0.000 0.231 36 G HA3 -0.278 3.284 3.960 -0.664 0.000 0.231 36 G C -1.126 173.257 174.900 -0.861 0.000 0.984 36 G CA -0.328 44.446 45.100 -0.542 0.000 0.660 36 G HN 0.308 8.494 8.290 -0.174 0.000 0.525 37 W N -0.429 120.748 121.300 -0.204 0.000 2.839 37 W HA 0.441 5.073 4.660 -0.368 -0.193 0.334 37 W C -1.734 174.546 176.519 -0.399 0.000 1.064 37 W CA -1.243 55.914 57.345 -0.313 0.000 1.236 37 W CB 2.525 31.826 29.460 -0.266 0.000 1.405 37 W HN -0.281 7.781 8.180 -0.135 0.038 0.478 38 L N -0.010 120.968 121.223 -0.407 0.000 2.279 38 L HA 0.702 4.886 4.340 -0.395 -0.082 0.262 38 L C -2.012 174.327 176.870 -0.884 0.000 1.019 38 L CA -1.653 52.781 54.840 -0.676 0.000 0.823 38 L CB 4.288 45.834 42.059 -0.855 0.000 1.358 38 L HN 0.812 8.759 8.230 -0.472 0.000 0.432 39 E N -0.190 119.677 120.200 -0.555 0.000 2.218 39 E HA 0.894 5.264 4.350 -0.344 -0.227 0.263 39 E C -1.159 175.426 176.600 -0.025 0.000 0.879 39 E CA -2.177 54.048 56.400 -0.293 0.000 0.762 39 E CB 3.095 32.706 29.700 -0.149 0.000 1.166 39 E HN 0.723 8.733 8.360 -0.402 0.109 0.415 40 G N 3.902 112.864 108.800 0.270 0.000 2.677 40 G HA2 0.370 4.695 3.960 0.197 0.000 0.291 40 G HA3 0.370 4.632 3.960 0.503 0.000 0.291 40 G C -2.978 172.073 174.900 0.253 0.000 1.435 40 G CA 0.005 45.311 45.100 0.345 0.000 0.826 40 G HN 0.418 8.898 8.290 0.315 0.000 0.491 41 E N 1.590 121.876 120.200 0.142 0.000 2.014 41 E HA 0.547 5.160 4.350 0.095 -0.205 0.275 41 E C -1.967 174.666 176.600 0.056 0.000 0.997 41 E CA -1.561 54.892 56.400 0.089 0.000 0.804 41 E CB 1.282 31.020 29.700 0.063 0.000 1.090 41 E HN 0.541 8.866 8.360 0.130 0.113 0.401 42 L N 6.969 128.219 121.223 0.046 0.000 2.381 42 L HA 0.505 4.843 4.340 -0.003 0.000 0.268 42 L C -1.018 175.865 176.870 0.021 0.000 0.997 42 L CA -0.900 53.942 54.840 0.004 0.000 0.818 42 L CB 4.211 46.231 42.059 -0.066 0.000 1.310 42 L HN 0.728 9.003 8.230 0.076 0.000 0.416 43 N N 3.742 122.450 118.700 0.014 0.000 2.800 43 N HA -0.280 4.469 4.740 0.015 0.000 0.250 43 N C 0.034 175.557 175.510 0.023 0.000 1.078 43 N CA 1.176 54.237 53.050 0.019 0.000 0.804 43 N CB -1.498 37.005 38.487 0.026 0.000 1.135 43 N HN 0.904 9.287 8.380 0.005 0.000 0.565 44 G N -4.345 104.470 108.800 0.024 0.000 2.141 44 G HA2 -0.405 3.629 3.960 0.023 0.000 0.242 44 G HA3 -0.405 3.567 3.960 0.021 0.000 0.242 44 G C -1.615 173.302 174.900 0.029 0.000 0.982 44 G CA 0.121 45.235 45.100 0.024 0.000 0.662 44 G HN 0.099 8.547 8.290 0.023 -0.143 0.527 45 R N -3.611 116.912 120.500 0.038 0.000 2.698 45 R HA 0.298 4.659 4.340 0.035 0.000 0.275 45 R C -2.359 173.978 176.300 0.061 0.000 1.001 45 R CA -2.417 53.709 56.100 0.043 0.000 0.896 45 R CB 2.516 32.841 30.300 0.043 0.000 1.218 45 R HN -0.375 7.754 8.270 0.040 0.165 0.462 46 R N 1.826 122.360 120.500 0.056 0.000 2.202 46 R HA 0.413 5.029 4.340 0.099 -0.217 0.334 46 R C -0.284 176.059 176.300 0.072 0.000 1.036 46 R CA -0.527 55.616 56.100 0.071 0.000 0.878 46 R CB 0.616 30.943 30.300 0.045 0.000 1.067 46 R HN 0.408 8.703 8.270 0.041 0.000 0.457 47 G N 1.719 110.595 108.800 0.127 0.000 2.949 47 G HA2 0.736 4.780 3.960 0.038 0.000 0.285 47 G HA3 0.736 4.782 3.960 0.143 0.000 0.285 47 G C -2.752 172.200 174.900 0.087 0.000 1.395 47 G CA -1.188 43.976 45.100 0.107 0.000 0.901 47 G HN 0.519 8.908 8.290 0.197 0.019 0.519 48 M N -0.456 119.139 119.600 -0.008 0.000 2.294 48 M HA 1.089 5.620 4.480 -0.415 -0.299 0.335 48 M C -0.579 175.698 176.300 -0.038 0.000 1.079 48 M CA -0.853 54.325 55.300 -0.202 0.000 0.982 48 M CB 3.048 35.458 32.600 -0.317 0.000 1.651 48 M HN 0.271 8.492 8.290 0.002 0.070 0.437 49 F N -1.699 118.286 119.950 0.059 0.000 2.613 49 F HA 0.689 5.065 4.527 -0.251 0.000 0.314 49 F C -2.805 172.952 175.800 -0.072 0.000 1.075 49 F CA -3.525 54.431 58.000 -0.073 0.000 0.945 49 F CB 0.572 39.514 39.000 -0.097 0.000 1.310 49 F HN 0.562 8.194 8.300 -1.114 0.000 0.467 50 P HA 0.150 4.164 4.420 -1.119 -0.266 0.265 50 P C 0.264 177.471 177.300 -0.155 0.000 1.193 50 P CA -0.126 62.573 63.100 -0.669 0.000 0.765 50 P CB 0.425 31.479 31.700 -1.076 0.000 0.823 51 D N 3.733 124.003 120.400 -0.217 0.000 2.144 51 D HA -0.291 4.358 4.640 0.014 0.000 0.200 51 D C 1.257 177.638 176.300 0.135 0.000 0.978 51 D CA 3.158 57.141 54.000 -0.029 0.000 0.833 51 D CB 0.540 41.279 40.800 -0.102 0.000 0.961 51 D HN 0.108 8.095 8.370 -0.452 0.112 0.470 52 N N -3.098 115.683 118.700 0.134 0.000 2.521 52 N HA -0.101 4.725 4.740 0.143 0.000 0.188 52 N C -0.148 175.549 175.510 0.313 0.000 1.146 52 N CA 1.291 54.449 53.050 0.180 0.000 0.893 52 N CB -0.135 38.391 38.487 0.066 0.000 0.975 52 N HN 0.365 8.760 8.380 0.024 0.000 0.451 53 F N -3.449 116.578 119.950 0.128 0.000 2.694 53 F HA 0.046 4.877 4.527 0.507 0.000 0.292 53 F C -1.422 174.545 175.800 0.278 0.000 1.121 53 F CA -0.117 58.053 58.000 0.284 0.000 1.352 53 F CB 2.183 41.304 39.000 0.202 0.000 1.107 53 F HN -0.619 7.789 8.300 0.514 0.201 0.597 54 V N -6.108 114.069 119.914 0.438 0.000 2.628 54 V HA 0.833 5.301 4.120 0.280 -0.180 0.306 54 V C -1.073 175.294 176.094 0.455 0.000 1.045 54 V CA -3.228 59.310 62.300 0.397 0.000 0.905 54 V CB 2.205 34.281 31.823 0.421 0.000 0.997 54 V HN -0.870 7.584 8.190 0.440 0.000 0.436 55 K N 3.744 124.297 120.400 0.256 0.000 2.274 55 K HA 0.392 4.768 4.320 0.093 0.000 0.262 55 K C -0.649 175.723 176.600 -0.381 0.000 0.961 55 K CA -2.748 53.555 56.287 0.027 0.000 0.833 55 K CB 2.867 35.363 32.500 -0.007 0.000 1.102 55 K HN 0.920 9.162 8.250 0.184 0.119 0.436 56 E N 7.313 126.930 120.200 -0.973 0.000 2.481 56 E HA -0.245 2.820 4.350 -2.360 -0.131 0.263 56 E C -0.276 176.017 176.600 -0.512 0.000 0.992 56 E CA 1.086 56.672 56.400 -1.358 0.000 0.938 56 E CB 0.585 29.732 29.700 -0.921 0.000 0.933 56 E HN 0.514 8.495 8.360 -0.631 0.000 0.453 57 I N 7.900 128.261 120.570 -0.348 0.000 2.260 57 I HA -0.073 4.013 4.170 -0.140 0.000 0.297 57 I C -0.779 175.270 176.117 -0.112 0.000 1.143 57 I CA -1.589 59.618 61.300 -0.155 0.000 1.271 57 I CB -3.044 34.911 38.000 -0.075 0.000 1.461 57 I HN 0.566 8.456 8.210 -0.375 0.095 0.530 58 K N 0.000 120.338 120.400 -0.103 0.000 2.780 58 K HA 0.000 4.284 4.320 -0.060 0.000 0.191 58 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 58 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 58 K HN 0.000 8.181 8.250 -0.114 0.000 0.543