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 1p7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLVINGK TLKGETTTKA VDAETAEKAF KQYANDNGVD GVWTYDDATK DATA SEQUENCE TFTVTE 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 M HA 0.000 4.420 4.480 -0.100 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.435 32.600 -0.275 0.000 1.302 2 Q N 1.403 121.097 119.800 -0.177 0.000 2.274 2 Q HA 0.292 4.802 4.340 0.064 -0.131 0.256 2 Q C -1.204 174.707 176.000 -0.149 0.000 0.927 2 Q CA -0.647 55.122 55.803 -0.056 0.000 0.939 2 Q CB 0.499 29.233 28.738 -0.007 0.000 1.201 2 Q HN 0.118 8.284 8.270 -0.173 0.000 0.426 3 Y N 4.191 124.618 120.300 0.212 0.000 2.487 3 Y HA 0.322 5.223 4.550 0.348 -0.143 0.337 3 Y C -0.996 175.175 175.900 0.451 0.000 1.076 3 Y CA -1.117 57.213 58.100 0.383 0.000 1.115 3 Y CB 3.552 42.327 38.460 0.526 0.000 1.235 3 Y HN 0.769 9.277 8.280 0.379 0.000 0.468 4 K N 0.975 121.719 120.400 0.574 0.000 2.259 4 K HA 0.597 5.214 4.320 0.288 -0.124 0.249 4 K C -2.424 174.262 176.600 0.144 0.000 0.942 4 K CA -1.930 54.542 56.287 0.310 0.000 0.816 4 K CB 4.148 36.747 32.500 0.165 0.000 1.155 4 K HN 0.336 8.943 8.250 0.594 0.000 0.428 5 L N 5.622 126.702 121.223 -0.239 0.000 2.356 5 L HA 0.690 5.038 4.340 -0.290 -0.182 0.277 5 L C -2.502 174.234 176.870 -0.223 0.000 0.996 5 L CA -1.279 53.266 54.840 -0.492 0.000 0.822 5 L CB 3.661 44.986 42.059 -1.224 0.000 1.256 5 L HN 0.755 8.886 8.230 -0.165 0.000 0.413 6 V N 8.396 128.229 119.914 -0.135 0.000 2.370 6 V HA 0.304 4.512 4.120 -0.078 -0.135 0.283 6 V C -1.394 174.622 176.094 -0.131 0.000 1.023 6 V CA -0.897 61.346 62.300 -0.094 0.000 0.857 6 V CB 1.323 33.114 31.823 -0.054 0.000 0.985 6 V HN 0.821 8.951 8.190 -0.100 0.000 0.443 7 I N 7.883 128.393 120.570 -0.100 0.000 2.330 7 I HA 0.252 4.316 4.170 -0.177 0.000 0.289 7 I C -1.375 174.691 176.117 -0.084 0.000 1.001 7 I CA -0.742 60.493 61.300 -0.107 0.000 1.193 7 I CB 0.913 38.894 38.000 -0.033 0.000 1.345 7 I HN 0.863 9.032 8.210 -0.068 0.000 0.461 8 N N 8.348 126.983 118.700 -0.109 0.000 3.114 8 N HA 0.354 5.058 4.740 -0.059 0.000 0.289 8 N C -0.713 174.750 175.510 -0.079 0.000 1.519 8 N CA -0.670 52.332 53.050 -0.080 0.000 1.026 8 N CB 0.171 38.612 38.487 -0.077 0.000 1.306 8 N HN 0.662 8.949 8.380 -0.155 0.000 0.495 9 G N -0.285 108.475 108.800 -0.066 0.000 2.547 9 G HA2 0.271 4.234 3.960 -0.069 0.000 0.291 9 G HA3 0.271 4.261 3.960 -0.055 -0.063 0.291 9 G C -0.651 174.224 174.900 -0.041 0.000 1.211 9 G CA -1.317 43.748 45.100 -0.059 0.000 0.950 9 G HN 0.039 8.295 8.290 -0.056 0.000 0.504 10 K N -0.957 119.422 120.400 -0.035 0.000 2.057 10 K HA -0.243 4.062 4.320 -0.025 0.000 0.207 10 K C 1.299 177.886 176.600 -0.022 0.000 1.049 10 K CA 3.920 60.192 56.287 -0.026 0.000 0.931 10 K CB 0.202 32.689 32.500 -0.021 0.000 0.714 10 K HN 0.370 8.954 8.250 -0.037 -0.356 0.440 11 T N -4.224 110.316 114.554 -0.023 0.000 2.987 11 T HA 0.109 4.449 4.350 -0.016 0.000 0.248 11 T C -0.886 173.802 174.700 -0.019 0.000 0.997 11 T CA 0.969 63.057 62.100 -0.019 0.000 1.013 11 T CB 1.505 70.362 68.868 -0.018 0.000 1.077 11 T HN -0.268 7.937 8.240 -0.027 0.018 0.483 12 L N 2.349 123.558 121.223 -0.024 0.000 2.296 12 L HA 0.261 4.594 4.340 -0.012 0.000 0.286 12 L C -2.575 174.284 176.870 -0.018 0.000 1.023 12 L CA -0.569 54.260 54.840 -0.019 0.000 0.812 12 L CB 1.237 43.279 42.059 -0.028 0.000 1.223 12 L HN -0.125 8.087 8.230 -0.030 0.000 0.421 13 K N 4.314 124.709 120.400 -0.008 0.000 2.468 13 K HA 0.844 5.363 4.320 -0.022 -0.213 0.252 13 K C -0.770 175.830 176.600 -0.000 0.000 0.932 13 K CA -1.182 55.098 56.287 -0.012 0.000 0.794 13 K CB 3.111 35.601 32.500 -0.016 0.000 1.241 13 K HN 0.259 8.507 8.250 -0.003 0.000 0.428 14 G N 2.828 111.626 108.800 -0.003 0.000 2.404 14 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.253 14 G HA3 -0.074 3.897 3.960 0.018 0.000 0.253 14 G C -2.993 171.903 174.900 -0.007 0.000 1.253 14 G CA 0.783 45.885 45.100 0.003 0.000 0.917 14 G HN 0.274 8.555 8.290 -0.016 0.000 0.480 15 E N -0.360 119.839 120.200 -0.001 0.000 2.390 15 E HA 0.933 5.453 4.350 -0.050 -0.200 0.277 15 E C -1.011 175.576 176.600 -0.022 0.000 0.939 15 E CA -1.040 55.346 56.400 -0.023 0.000 0.769 15 E CB 4.423 34.115 29.700 -0.014 0.000 1.251 15 E HN 0.073 8.440 8.360 0.012 0.000 0.450 16 T N 1.056 115.567 114.554 -0.071 0.000 2.787 16 T HA 0.442 4.784 4.350 -0.014 0.000 0.297 16 T C -2.282 172.415 174.700 -0.004 0.000 1.221 16 T CA -1.879 60.181 62.100 -0.067 0.000 1.006 16 T CB 0.803 69.555 68.868 -0.193 0.000 1.328 16 T HN 0.529 8.701 8.240 -0.114 0.000 0.509 17 T N 0.021 114.630 114.554 0.091 0.000 2.883 17 T HA 0.862 5.555 4.350 0.366 -0.123 0.296 17 T C -1.418 173.431 174.700 0.248 0.000 1.117 17 T CA -1.811 60.430 62.100 0.234 0.000 1.006 17 T CB 3.186 72.144 68.868 0.149 0.000 1.191 17 T HN -0.068 8.203 8.240 0.051 0.000 0.508 18 T N 0.190 114.900 114.554 0.260 0.000 2.889 18 T HA 0.308 4.674 4.350 0.026 0.000 0.315 18 T C -2.335 172.420 174.700 0.092 0.000 1.291 18 T CA -0.811 61.310 62.100 0.035 0.000 1.028 18 T CB 1.568 70.239 68.868 -0.328 0.000 1.235 18 T HN 0.481 8.954 8.240 0.388 0.000 0.491 19 K N 4.419 124.845 120.400 0.044 0.000 2.182 19 K HA 0.782 5.384 4.320 0.170 -0.180 0.262 19 K C -0.680 175.964 176.600 0.073 0.000 0.957 19 K CA -1.808 54.536 56.287 0.095 0.000 0.842 19 K CB 1.364 33.895 32.500 0.051 0.000 1.099 19 K HN 0.103 8.351 8.250 -0.003 0.000 0.438 20 A N 3.644 126.572 122.820 0.179 0.000 2.606 20 A HA 0.406 4.735 4.320 0.016 0.000 0.293 20 A C -1.376 176.311 177.584 0.171 0.000 1.082 20 A CA -0.443 51.648 52.037 0.089 0.000 0.685 20 A CB 2.340 21.292 19.000 -0.079 0.000 1.284 20 A HN 0.226 8.558 8.150 0.304 0.000 0.408 21 V N -4.328 115.630 119.914 0.074 0.000 2.871 21 V HA -0.151 4.026 4.120 0.096 0.000 0.256 21 V C -1.349 174.811 176.094 0.111 0.000 1.082 21 V CA 2.019 64.368 62.300 0.081 0.000 1.105 21 V CB 0.067 31.909 31.823 0.031 0.000 0.713 21 V HN 0.514 8.715 8.190 0.019 0.000 0.473 22 D N -4.707 115.734 120.400 0.068 0.000 2.615 22 D HA 0.060 4.806 4.640 0.177 0.000 0.267 22 D C -0.671 175.541 176.300 -0.148 0.000 1.236 22 D CA -1.706 52.324 54.000 0.052 0.000 0.839 22 D CB 2.055 42.860 40.800 0.008 0.000 1.380 22 D HN -0.860 7.480 8.370 0.006 0.033 0.433 23 A N -0.824 121.909 122.820 -0.146 0.000 1.930 23 A HA -0.310 3.516 4.320 -0.823 0.000 0.217 23 A C 1.131 178.533 177.584 -0.302 0.000 1.175 23 A CA 3.047 54.856 52.037 -0.380 0.000 0.627 23 A CB -0.247 18.564 19.000 -0.316 0.000 0.815 23 A HN 0.490 8.643 8.150 0.006 0.000 0.443 24 E N -0.200 119.881 120.200 -0.199 0.000 2.106 24 E HA -0.314 3.930 4.350 -0.176 0.000 0.192 24 E C 1.729 178.195 176.600 -0.224 0.000 0.984 24 E CA 2.570 58.863 56.400 -0.178 0.000 0.806 24 E CB -1.371 28.259 29.700 -0.117 0.000 0.750 24 E HN 0.127 8.437 8.360 -0.146 -0.038 0.458 25 T N 2.665 117.082 114.554 -0.228 0.000 2.821 25 T HA -0.352 3.877 4.350 -0.202 0.000 0.267 25 T C 1.808 176.291 174.700 -0.361 0.000 1.046 25 T CA 4.373 66.330 62.100 -0.238 0.000 1.139 25 T CB -0.194 68.570 68.868 -0.175 0.000 0.871 25 T HN 0.252 8.739 8.240 -0.201 -0.368 0.454 26 A N 1.267 123.784 122.820 -0.504 0.000 1.898 26 A HA -0.332 3.543 4.320 -0.741 0.000 0.216 26 A C 1.149 178.245 177.584 -0.813 0.000 1.181 26 A CA 3.199 54.784 52.037 -0.754 0.000 0.620 26 A CB -0.937 17.476 19.000 -0.979 0.000 0.819 26 A HN -0.470 7.306 8.150 -0.497 0.076 0.442 27 E N -1.136 118.686 120.200 -0.631 0.000 2.058 27 E HA -0.410 3.407 4.350 -0.890 0.000 0.194 27 E C 2.237 178.568 176.600 -0.449 0.000 0.997 27 E CA 3.445 59.479 56.400 -0.611 0.000 0.801 27 E CB -0.178 29.308 29.700 -0.356 0.000 0.746 27 E HN 0.093 8.163 8.360 -0.484 0.000 0.450 28 K N -1.328 118.865 120.400 -0.347 0.000 2.057 28 K HA -0.316 3.863 4.320 -0.235 0.000 0.207 28 K C 2.399 178.866 176.600 -0.221 0.000 1.049 28 K CA 3.090 59.226 56.287 -0.251 0.000 0.931 28 K CB -0.223 32.160 32.500 -0.195 0.000 0.714 28 K HN -0.465 7.584 8.250 -0.336 0.000 0.440 29 A N -0.256 122.384 122.820 -0.299 0.000 1.902 29 A HA -0.180 4.055 4.320 -0.143 0.000 0.217 29 A C 2.400 179.918 177.584 -0.109 0.000 1.181 29 A CA 3.023 54.908 52.037 -0.254 0.000 0.623 29 A CB -0.724 18.033 19.000 -0.404 0.000 0.818 29 A HN -0.485 7.354 8.150 -0.387 0.078 0.443 30 F N -2.435 117.412 119.950 -0.172 0.000 2.206 30 F HA -0.228 4.333 4.527 0.058 0.000 0.298 30 F C 2.252 178.118 175.800 0.109 0.000 1.090 30 F CA 1.648 59.629 58.000 -0.033 0.000 1.323 30 F CB -0.678 38.227 39.000 -0.158 0.000 1.028 30 F HN 0.085 8.108 8.300 -0.461 0.000 0.492 31 K N -1.350 119.060 120.400 0.016 0.000 2.097 31 K HA -0.350 4.004 4.320 0.057 0.000 0.205 31 K C 2.433 179.084 176.600 0.086 0.000 1.050 31 K CA 3.386 59.642 56.287 -0.052 0.000 0.938 31 K CB -0.653 31.672 32.500 -0.290 0.000 0.718 31 K HN 0.450 8.498 8.250 -0.160 0.106 0.442 32 Q N -0.010 119.830 119.800 0.066 0.000 2.079 32 Q HA -0.262 4.104 4.340 0.042 0.000 0.200 32 Q C 1.791 177.879 176.000 0.147 0.000 0.974 32 Q CA 2.749 58.596 55.803 0.073 0.000 0.840 32 Q CB -0.569 28.189 28.738 0.034 0.000 0.898 32 Q HN -0.157 8.121 8.270 0.014 0.000 0.430 33 Y N 1.255 121.614 120.300 0.098 0.000 2.128 33 Y HA -0.429 4.175 4.550 0.089 0.000 0.284 33 Y C 1.411 177.390 175.900 0.131 0.000 1.154 33 Y CA 3.260 61.436 58.100 0.127 0.000 1.149 33 Y CB -0.147 38.436 38.460 0.206 0.000 0.976 33 Y HN -0.198 8.222 8.280 0.346 0.067 0.505 34 A N -2.224 120.741 122.820 0.242 0.000 1.877 34 A HA -0.454 3.825 4.320 -0.067 0.000 0.216 34 A C 2.167 179.768 177.584 0.028 0.000 1.186 34 A CA 3.173 55.286 52.037 0.127 0.000 0.620 34 A CB -0.825 18.432 19.000 0.428 0.000 0.822 34 A HN 0.399 8.841 8.150 0.486 0.000 0.443 35 N N -1.246 117.496 118.700 0.071 0.000 2.120 35 N HA -0.259 4.503 4.740 0.038 0.000 0.188 35 N C 2.772 178.269 175.510 -0.021 0.000 1.024 35 N CA 2.461 55.529 53.050 0.030 0.000 0.852 35 N CB -0.581 37.926 38.487 0.033 0.000 1.003 35 N HN -0.145 8.308 8.380 0.121 0.000 0.424 36 D N 0.419 120.793 120.400 -0.043 0.000 2.218 36 D HA -0.153 4.463 4.640 -0.039 0.000 0.204 36 D C 1.132 177.364 176.300 -0.114 0.000 0.976 36 D CA 2.703 56.664 54.000 -0.065 0.000 0.853 36 D CB -0.445 40.324 40.800 -0.052 0.000 0.939 36 D HN 0.324 8.683 8.370 -0.018 0.000 0.481 37 N N -4.290 114.296 118.700 -0.190 0.000 2.235 37 N HA 0.121 4.767 4.740 -0.157 0.000 0.209 37 N C 0.323 175.762 175.510 -0.118 0.000 1.122 37 N CA -0.048 52.881 53.050 -0.202 0.000 0.845 37 N CB 0.724 38.982 38.487 -0.381 0.000 1.004 37 N HN -0.647 7.461 8.380 -0.216 0.142 0.499 38 G N -0.080 108.676 108.800 -0.073 0.000 2.160 38 G HA2 -0.364 3.583 3.960 -0.021 0.000 0.251 38 G HA3 -0.364 3.573 3.960 -0.038 0.000 0.251 38 G C -0.357 174.527 174.900 -0.026 0.000 1.008 38 G CA 0.546 45.624 45.100 -0.038 0.000 0.724 38 G HN -0.274 7.791 8.290 -0.067 0.185 0.514 39 V N 0.622 120.522 119.914 -0.024 0.000 2.432 39 V HA -0.118 4.170 4.120 -0.022 -0.182 0.275 39 V C -0.864 175.258 176.094 0.047 0.000 1.043 39 V CA 0.036 62.330 62.300 -0.009 0.000 0.925 39 V CB 0.059 31.862 31.823 -0.033 0.000 0.985 39 V HN -0.230 7.904 8.190 -0.038 0.033 0.466 40 D N 7.332 127.754 120.400 0.036 0.000 2.408 40 D HA 0.211 4.932 4.640 0.135 0.000 0.261 40 D C -0.940 175.391 176.300 0.052 0.000 1.190 40 D CA -0.980 53.065 54.000 0.075 0.000 0.910 40 D CB 1.182 42.014 40.800 0.054 0.000 1.097 40 D HN -0.140 8.528 8.370 0.007 -0.294 0.522 41 G N 0.346 109.183 108.800 0.061 0.000 3.086 41 G HA2 0.650 4.598 3.960 0.003 0.000 0.282 41 G HA3 0.650 4.574 3.960 -0.125 -0.039 0.282 41 G C -1.970 172.965 174.900 0.058 0.000 1.343 41 G CA -0.923 44.167 45.100 -0.015 0.000 0.895 41 G HN -0.389 7.987 8.290 0.143 0.000 0.557 42 V N -4.783 115.125 119.914 -0.011 0.000 2.630 42 V HA 0.515 4.806 4.120 0.286 0.000 0.305 42 V C -1.158 174.948 176.094 0.020 0.000 1.046 42 V CA -1.480 60.892 62.300 0.121 0.000 0.934 42 V CB 2.176 34.052 31.823 0.089 0.000 1.003 42 V HN -0.078 8.068 8.190 -0.073 0.000 0.451 43 W N 2.626 123.976 121.300 0.083 0.000 2.627 43 W HA 0.973 5.945 4.660 0.128 -0.236 0.339 43 W C 0.187 176.784 176.519 0.131 0.000 1.058 43 W CA -1.514 55.907 57.345 0.126 0.000 1.223 43 W CB 2.482 32.042 29.460 0.166 0.000 1.389 43 W HN 0.106 8.636 8.180 0.583 0.000 0.541 44 T N -1.715 113.061 114.554 0.371 0.000 2.901 44 T HA 0.372 4.881 4.350 0.265 0.000 0.293 44 T C -2.512 172.381 174.700 0.321 0.000 1.084 44 T CA -1.709 60.551 62.100 0.268 0.000 1.008 44 T CB 2.501 71.440 68.868 0.119 0.000 1.170 44 T HN 0.618 9.055 8.240 0.327 0.000 0.509 45 Y N 2.530 122.841 120.300 0.018 0.000 2.433 45 Y HA 0.472 4.973 4.550 -0.350 -0.161 0.337 45 Y C -2.148 173.658 175.900 -0.157 0.000 1.026 45 Y CA -0.967 56.994 58.100 -0.232 0.000 1.037 45 Y CB 3.523 41.751 38.460 -0.387 0.000 1.245 45 Y HN 0.137 8.518 8.280 0.169 0.000 0.443 46 D N 8.168 127.997 120.400 -0.952 0.000 2.453 46 D HA 0.196 4.531 4.640 -0.508 0.000 0.238 46 D C -0.797 174.890 176.300 -1.022 0.000 1.088 46 D CA -1.541 52.030 54.000 -0.715 0.000 0.854 46 D CB 2.049 42.638 40.800 -0.351 0.000 1.076 46 D HN 0.113 7.941 8.370 -0.903 0.000 0.533 47 D N 7.713 127.622 120.400 -0.819 0.000 2.219 47 D HA -0.259 4.063 4.640 -0.530 0.000 0.205 47 D C 1.077 177.250 176.300 -0.212 0.000 0.970 47 D CA 2.550 56.282 54.000 -0.446 0.000 0.851 47 D CB 0.363 41.115 40.800 -0.079 0.000 0.943 47 D HN 0.530 8.544 8.370 -0.594 0.000 0.488 48 A N -2.057 120.645 122.820 -0.198 0.000 1.969 48 A HA -0.081 4.192 4.320 -0.078 0.000 0.218 48 A C 1.080 178.601 177.584 -0.105 0.000 1.169 48 A CA 2.587 54.556 52.037 -0.115 0.000 0.635 48 A CB -0.280 18.663 19.000 -0.096 0.000 0.810 48 A HN 0.199 8.469 8.150 -0.226 -0.256 0.445 49 T N -8.252 106.217 114.554 -0.141 0.000 3.044 49 T HA 0.101 4.410 4.350 -0.068 0.000 0.260 49 T C 0.159 174.818 174.700 -0.068 0.000 1.019 49 T CA -0.733 61.312 62.100 -0.093 0.000 0.921 49 T CB 1.107 69.927 68.868 -0.081 0.000 1.053 49 T HN -0.744 7.556 8.240 -0.205 -0.183 0.533 50 K N -2.165 118.180 120.400 -0.092 0.000 3.077 50 K HA -0.426 4.063 4.320 0.226 -0.033 0.264 50 K C -1.921 174.840 176.600 0.269 0.000 1.008 50 K CA 0.752 57.109 56.287 0.117 0.000 0.740 50 K CB -3.147 29.340 32.500 -0.022 0.000 1.273 50 K HN -0.078 7.942 8.250 -0.189 0.117 0.477 51 T N 0.183 114.766 114.554 0.049 0.000 2.824 51 T HA 0.648 5.372 4.350 0.336 -0.172 0.282 51 T C -1.150 173.616 174.700 0.111 0.000 0.993 51 T CA 0.002 62.192 62.100 0.150 0.000 0.967 51 T CB 2.252 71.143 68.868 0.039 0.000 0.960 51 T HN -0.694 7.408 8.240 -0.227 0.001 0.441 52 F N 6.459 126.588 119.950 0.297 0.000 2.425 52 F HA 0.738 5.717 4.527 0.416 -0.202 0.331 52 F C -0.145 175.691 175.800 0.060 0.000 1.085 52 F CA -1.549 56.636 58.000 0.309 0.000 1.028 52 F CB 3.240 42.476 39.000 0.393 0.000 1.177 52 F HN 0.943 9.582 8.300 0.566 0.000 0.487 53 T N 3.218 117.899 114.554 0.211 0.000 2.886 53 T HA 0.689 5.188 4.350 -0.081 -0.198 0.292 53 T C -1.995 172.559 174.700 -0.244 0.000 1.012 53 T CA -0.690 61.389 62.100 -0.034 0.000 0.982 53 T CB 2.806 71.660 68.868 -0.024 0.000 1.018 53 T HN 0.425 8.849 8.240 0.307 0.000 0.451 54 V N 6.223 125.859 119.914 -0.463 0.000 2.531 54 V HA 0.883 4.733 4.120 -0.812 -0.217 0.301 54 V C -2.743 173.116 176.094 -0.391 0.000 1.034 54 V CA -2.881 58.969 62.300 -0.749 0.000 0.865 54 V CB 3.344 34.393 31.823 -1.289 0.000 0.995 54 V HN 0.657 8.637 8.190 -0.349 0.000 0.424 55 T N 9.109 123.484 114.554 -0.297 0.000 2.848 55 T HA 0.596 5.051 4.350 -0.151 -0.196 0.285 55 T C -1.089 173.538 174.700 -0.121 0.000 0.995 55 T CA -2.173 59.828 62.100 -0.164 0.000 0.970 55 T CB 2.018 70.825 68.868 -0.101 0.000 0.976 55 T HN 0.411 8.452 8.240 -0.332 0.000 0.441 56 E N 0.000 120.146 120.200 -0.090 0.000 0.000 56 E HA 0.000 4.322 4.350 -0.047 0.000 0.000 56 E CA 0.000 56.368 56.400 -0.054 0.000 0.000 56 E CB 0.000 29.672 29.700 -0.046 0.000 0.000 56 E HN 0.000 8.306 8.360 -0.091 0.000 0.000