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 1ld5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcRVRIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 R HA 0.000 4.114 4.340 -0.376 0.000 0.208 1 R C 0.000 176.123 176.300 -0.295 0.000 0.893 1 R CA 0.000 55.929 56.100 -0.285 0.000 0.921 1 R CB 0.000 30.156 30.300 -0.240 0.000 0.687 2 P HA 0.067 4.334 4.420 -0.256 0.000 0.272 2 P C -0.008 176.992 177.300 -0.500 0.000 1.230 2 P CA -0.909 61.906 63.100 -0.476 0.000 0.788 2 P CB 0.868 32.085 31.700 -0.806 0.000 0.949 3 D N 1.745 121.987 120.400 -0.262 0.000 2.103 3 D HA -0.337 4.240 4.640 -0.105 0.000 0.190 3 D C 2.251 178.481 176.300 -0.118 0.000 0.997 3 D CA 3.465 57.392 54.000 -0.122 0.000 0.833 3 D CB -0.359 40.443 40.800 0.004 0.000 0.961 3 D HN 0.330 8.606 8.370 -0.157 0.000 0.447 4 F N -2.351 117.614 119.950 0.025 0.000 2.287 4 F HA -0.166 4.375 4.527 0.024 0.000 0.301 4 F C 1.717 177.562 175.800 0.074 0.000 1.069 4 F CA 1.677 59.698 58.000 0.035 0.000 1.372 4 F CB -1.797 37.218 39.000 0.026 0.000 1.056 4 F HN -0.210 8.159 8.300 0.114 0.000 0.523 5 c N -0.670 117.607 118.600 -0.538 0.000 2.410 5 c HA -0.323 4.290 4.570 0.072 0.000 0.281 5 c C 0.724 174.871 174.090 0.094 0.000 1.318 5 c CA 1.737 57.932 56.329 -0.223 0.000 1.776 5 c CB -1.521 40.673 42.510 -0.526 0.000 1.942 5 c HN -0.348 7.081 8.230 -1.064 0.163 0.508 6 L N -2.560 118.698 121.223 0.057 0.000 2.688 6 L HA 0.107 4.613 4.340 0.276 0.000 0.234 6 L C 0.070 177.026 176.870 0.143 0.000 1.192 6 L CA -0.491 54.441 54.840 0.153 0.000 0.984 6 L CB -0.740 41.368 42.059 0.082 0.000 1.232 6 L HN -0.274 7.772 8.230 -0.050 0.154 0.465 7 E N 1.359 121.659 120.200 0.166 0.000 2.146 7 E HA 0.314 4.715 4.350 0.085 0.000 0.282 7 E C -1.887 174.779 176.600 0.110 0.000 0.989 7 E CA -3.549 52.924 56.400 0.123 0.000 0.799 7 E CB 1.584 31.361 29.700 0.128 0.000 1.088 7 E HN -0.264 8.021 8.360 0.202 0.196 0.397 8 P HA 0.052 4.449 4.420 -0.039 0.000 0.269 8 P C -2.053 175.152 177.300 -0.158 0.000 1.217 8 P CA -1.054 62.015 63.100 -0.053 0.000 0.783 8 P CB -0.418 31.248 31.700 -0.055 0.000 0.898 9 P HA -0.022 4.121 4.420 -0.461 0.000 0.274 9 P C -1.592 175.567 177.300 -0.235 0.000 1.231 9 P CA -0.685 61.998 63.100 -0.695 0.000 0.790 9 P CB 1.019 31.540 31.700 -1.965 0.000 0.951 10 Y N 1.302 121.503 120.300 -0.166 0.000 2.327 10 Y HA 0.143 4.662 4.550 -0.052 0.000 0.325 10 Y C -0.484 175.496 175.900 0.132 0.000 0.999 10 Y CA -0.818 57.261 58.100 -0.035 0.000 1.195 10 Y CB 2.355 40.778 38.460 -0.061 0.000 1.132 10 Y HN 0.205 8.543 8.280 0.096 0.000 0.455 11 T N 8.524 123.044 114.554 -0.056 0.000 3.081 11 T HA -0.051 4.631 4.350 0.554 0.000 0.255 11 T C 0.031 174.760 174.700 0.048 0.000 1.113 11 T CA 0.576 62.783 62.100 0.180 0.000 1.082 11 T CB 0.584 69.513 68.868 0.101 0.000 0.939 11 T HN 0.437 8.519 8.240 -0.264 0.000 0.506 12 G N 1.357 109.934 108.800 -0.371 0.000 2.953 12 G HA2 -0.273 3.421 3.960 -0.443 0.000 0.421 12 G HA3 -0.273 3.881 3.960 0.028 -0.177 0.421 12 G C -2.014 172.812 174.900 -0.124 0.000 1.531 12 G CA -0.523 44.438 45.100 -0.233 0.000 0.971 12 G HN -0.310 7.383 8.290 -0.926 0.041 0.558 13 P HA 0.207 4.590 4.420 -0.061 0.000 0.256 13 P C -0.926 176.354 177.300 -0.033 0.000 1.384 13 P CA -0.458 62.615 63.100 -0.045 0.000 0.879 13 P CB -0.016 31.672 31.700 -0.020 0.000 1.403 14 c N 0.082 118.660 118.600 -0.037 0.000 2.560 14 c HA -0.023 4.525 4.570 -0.036 0.000 0.334 14 c C 0.417 174.466 174.090 -0.069 0.000 1.404 14 c CA 0.514 56.812 56.329 -0.051 0.000 2.410 14 c CB 0.746 43.214 42.510 -0.071 0.000 2.268 14 c HN -0.158 7.954 8.230 -0.032 0.099 0.673 15 R N 2.795 123.252 120.500 -0.072 0.000 2.790 15 R HA 0.169 4.468 4.340 -0.067 0.000 0.274 15 R C -1.962 174.283 176.300 -0.092 0.000 1.334 15 R CA -0.231 55.827 56.100 -0.071 0.000 1.543 15 R CB -2.240 28.029 30.300 -0.050 0.000 1.154 15 R HN 0.364 8.593 8.270 -0.068 0.000 0.601 16 V N 1.368 121.207 119.914 -0.124 0.000 3.165 16 V HA 0.352 4.403 4.120 -0.115 0.000 0.309 16 V C -1.922 174.085 176.094 -0.144 0.000 1.267 16 V CA -1.953 60.258 62.300 -0.149 0.000 1.067 16 V CB 3.197 34.885 31.823 -0.224 0.000 1.082 16 V HN -0.295 7.819 8.190 -0.127 0.000 0.451 17 R N 1.403 121.818 120.500 -0.142 0.000 2.734 17 R HA 0.228 4.499 4.340 -0.115 0.000 0.268 17 R C -1.863 174.363 176.300 -0.125 0.000 1.785 17 R CA -0.591 55.440 56.100 -0.116 0.000 1.461 17 R CB 0.441 30.696 30.300 -0.075 0.000 1.308 17 R HN 0.150 8.334 8.270 -0.143 0.000 0.586 18 I N 4.197 124.667 120.570 -0.166 0.000 2.493 18 I HA 0.176 4.285 4.170 -0.101 0.000 0.298 18 I C -1.417 174.611 176.117 -0.148 0.000 0.998 18 I CA -1.158 60.059 61.300 -0.139 0.000 1.137 18 I CB 3.606 41.507 38.000 -0.166 0.000 1.310 18 I HN 0.853 8.842 8.210 -0.200 0.101 0.445 19 I N 6.256 126.754 120.570 -0.120 0.000 2.268 19 I HA 0.153 4.378 4.170 -0.239 -0.198 0.290 19 I C -0.772 175.211 176.117 -0.224 0.000 1.125 19 I CA -0.881 60.309 61.300 -0.183 0.000 1.236 19 I CB -1.083 36.852 38.000 -0.109 0.000 1.469 19 I HN 0.352 8.520 8.210 -0.069 0.000 0.512 20 R N 3.112 123.340 120.500 -0.453 0.000 2.553 20 R HA 0.479 4.943 4.340 0.020 -0.111 0.263 20 R C -0.888 175.362 176.300 -0.083 0.000 1.066 20 R CA -3.576 52.333 56.100 -0.318 0.000 1.135 20 R CB 2.072 32.008 30.300 -0.607 0.000 1.148 20 R HN -0.233 7.614 8.270 -0.705 0.000 0.558 21 Y N -4.027 116.555 120.300 0.470 0.000 2.524 21 Y HA 0.759 5.935 4.550 0.700 -0.206 0.344 21 Y C -0.277 176.170 175.900 0.912 0.000 1.012 21 Y CA -1.208 57.302 58.100 0.683 0.000 1.068 21 Y CB 4.073 42.819 38.460 0.478 0.000 1.249 21 Y HN 0.170 8.788 8.280 0.614 0.030 0.468 22 F N -1.901 118.434 119.950 0.642 0.000 2.715 22 F HA 0.777 5.764 4.527 0.602 -0.099 0.318 22 F C -2.943 173.105 175.800 0.413 0.000 1.141 22 F CA -3.015 55.252 58.000 0.445 0.000 0.950 22 F CB 3.247 42.258 39.000 0.018 0.000 1.374 22 F HN 1.051 9.747 8.300 0.660 0.000 0.477 23 Y N 1.336 121.681 120.300 0.074 0.000 2.504 23 Y HA 0.093 4.513 4.550 -0.217 0.000 0.339 23 Y C -1.897 173.883 175.900 -0.201 0.000 0.974 23 Y CA -1.323 56.709 58.100 -0.114 0.000 1.232 23 Y CB 0.595 39.095 38.460 0.067 0.000 1.108 23 Y HN 0.157 9.139 8.280 0.607 -0.337 0.509 24 N N 7.175 125.336 118.700 -0.899 0.000 2.442 24 N HA -0.082 4.601 4.740 -0.096 0.000 0.265 24 N C -0.423 174.706 175.510 -0.635 0.000 1.138 24 N CA 0.094 52.814 53.050 -0.549 0.000 0.956 24 N CB 1.361 39.572 38.487 -0.461 0.000 1.067 24 N HN -0.168 7.657 8.380 -0.926 0.000 0.474 25 A N 4.990 127.603 122.820 -0.345 0.000 2.259 25 A HA -0.002 4.049 4.320 -0.449 0.000 0.208 25 A C 0.137 177.632 177.584 -0.149 0.000 1.201 25 A CA 1.023 52.899 52.037 -0.268 0.000 0.824 25 A CB -0.424 18.537 19.000 -0.065 0.000 0.838 25 A HN 0.807 8.877 8.150 -0.133 0.000 0.485 26 K N -2.304 118.013 120.400 -0.139 0.000 2.306 26 K HA 0.069 4.355 4.320 -0.057 0.000 0.200 26 K C 0.803 177.349 176.600 -0.089 0.000 1.083 26 K CA 1.072 57.313 56.287 -0.077 0.000 0.959 26 K CB 1.097 33.576 32.500 -0.036 0.000 0.994 26 K HN 0.315 8.708 8.250 -0.174 -0.246 0.492 27 A N -2.638 120.104 122.820 -0.130 0.000 2.220 27 A HA 0.217 4.494 4.320 -0.073 0.000 0.211 27 A C 0.635 178.134 177.584 -0.142 0.000 1.176 27 A CA 0.101 52.069 52.037 -0.114 0.000 0.834 27 A CB 0.447 19.384 19.000 -0.105 0.000 0.868 27 A HN -0.476 7.800 8.150 -0.168 -0.227 0.488 28 G N -1.633 107.018 108.800 -0.249 0.000 2.189 28 G HA2 -0.370 3.396 3.960 -0.372 0.000 0.267 28 G HA3 -0.370 3.536 3.960 -0.090 0.000 0.267 28 G C -1.082 173.719 174.900 -0.165 0.000 0.975 28 G CA 0.994 45.953 45.100 -0.234 0.000 0.644 28 G HN 0.017 8.153 8.290 -0.314 -0.034 0.537 29 L N -6.554 114.547 121.223 -0.204 0.000 2.286 29 L HA 0.524 4.880 4.340 0.027 0.000 0.265 29 L C -1.359 175.409 176.870 -0.171 0.000 1.012 29 L CA -2.365 52.421 54.840 -0.090 0.000 0.818 29 L CB 1.606 43.634 42.059 -0.052 0.000 1.337 29 L HN -0.898 7.082 8.230 -0.243 0.105 0.438 30 c N 0.851 119.424 118.600 -0.045 0.000 2.394 30 c HA 0.707 5.395 4.570 -0.192 -0.233 0.362 30 c C -0.015 174.065 174.090 -0.016 0.000 1.268 30 c CA -0.560 55.742 56.329 -0.045 0.000 1.828 30 c CB -1.585 40.979 42.510 0.089 0.000 2.442 30 c HN 0.262 8.497 8.230 0.010 0.000 0.549 31 Q N 4.357 123.999 119.800 -0.264 0.000 2.378 31 Q HA 0.537 4.938 4.340 0.102 0.000 0.276 31 Q C -1.144 175.004 176.000 0.246 0.000 1.083 31 Q CA -1.816 53.969 55.803 -0.030 0.000 0.856 31 Q CB 3.518 32.203 28.738 -0.087 0.000 1.383 31 Q HN 0.611 8.407 8.270 -0.789 0.000 0.458 32 T N -3.428 111.233 114.554 0.179 0.000 2.948 32 T HA 1.027 5.682 4.350 0.124 -0.230 0.285 32 T C -0.925 174.048 174.700 0.455 0.000 1.019 32 T CA -2.866 59.283 62.100 0.082 0.000 1.013 32 T CB 2.422 71.040 68.868 -0.417 0.000 1.117 32 T HN 0.044 8.363 8.240 0.132 0.000 0.533 33 F N -2.903 117.040 119.950 -0.012 0.000 2.693 33 F HA 0.251 4.775 4.527 -0.004 0.000 0.309 33 F C -2.402 173.400 175.800 0.004 0.000 1.129 33 F CA -1.587 56.409 58.000 -0.007 0.000 0.948 33 F CB 1.688 40.649 39.000 -0.065 0.000 1.315 33 F HN 0.327 8.590 8.300 -0.062 0.000 0.447 34 V N 2.444 122.370 119.914 0.020 0.000 2.055 34 V HA 0.043 4.268 4.120 -0.114 -0.174 0.248 34 V C -0.584 175.486 176.094 -0.040 0.000 1.476 34 V CA -0.017 62.249 62.300 -0.056 0.000 1.417 34 V CB -1.426 30.388 31.823 -0.016 0.000 1.465 34 V HN 0.213 8.481 8.190 0.130 0.000 0.502 35 Y N 6.553 126.646 120.300 -0.346 0.000 2.610 35 Y HA -0.200 4.280 4.550 -0.117 0.000 0.332 35 Y C -0.643 175.173 175.900 -0.140 0.000 1.201 35 Y CA -0.233 57.712 58.100 -0.259 0.000 1.465 35 Y CB 1.578 39.774 38.460 -0.439 0.000 1.283 35 Y HN 0.161 8.196 8.280 -0.328 0.048 0.563 36 G N 4.715 113.331 108.800 -0.307 0.000 3.523 36 G HA2 0.041 3.786 3.960 -0.360 0.000 0.270 36 G HA3 0.041 3.881 3.960 -0.202 0.000 0.270 36 G C -1.459 173.065 174.900 -0.626 0.000 1.134 36 G CA -1.142 43.714 45.100 -0.406 0.000 0.825 36 G HN -0.065 8.205 8.290 0.153 0.112 0.534 37 G N -1.807 106.073 108.800 -1.533 0.000 2.179 37 G HA2 -0.377 2.985 3.960 -0.997 0.000 0.257 37 G HA3 -0.377 3.276 3.960 -0.512 0.000 0.257 37 G C -0.512 174.312 174.900 -0.127 0.000 1.010 37 G CA 0.301 44.903 45.100 -0.829 0.000 0.736 37 G HN -0.241 6.004 8.290 -3.301 0.065 0.513 38 c N 0.198 118.873 118.600 0.124 0.000 2.301 38 c HA 0.019 4.670 4.570 0.135 0.000 0.323 38 c C 0.219 174.531 174.090 0.369 0.000 1.265 38 c CA -1.010 55.443 56.329 0.206 0.000 1.503 38 c CB -0.733 41.840 42.510 0.106 0.000 2.195 38 c HN -0.371 7.932 8.230 0.186 0.038 0.477 39 R N 5.235 125.899 120.500 0.275 0.000 3.158 39 R HA -0.472 3.956 4.340 0.145 0.000 0.244 39 R C -1.264 175.188 176.300 0.254 0.000 0.900 39 R CA 0.298 56.539 56.100 0.234 0.000 0.618 39 R CB -1.813 28.630 30.300 0.239 0.000 1.061 39 R HN 0.735 9.124 8.270 0.199 0.000 0.471 40 A N -1.299 121.640 122.820 0.198 0.000 2.561 40 A HA -0.246 3.910 4.320 -0.273 0.000 0.251 40 A C 0.086 177.623 177.584 -0.079 0.000 1.062 40 A CA 0.802 52.788 52.037 -0.086 0.000 0.761 40 A CB 0.491 19.390 19.000 -0.168 0.000 0.986 40 A HN -0.387 7.930 8.150 0.280 0.000 0.510 41 K N 2.303 122.652 120.400 -0.086 0.000 2.332 41 K HA -0.101 4.129 4.320 -0.151 0.000 0.246 41 K C 0.741 177.255 176.600 -0.143 0.000 1.066 41 K CA -0.418 55.797 56.287 -0.120 0.000 0.898 41 K CB 0.407 32.850 32.500 -0.096 0.000 1.192 41 K HN 0.177 8.399 8.250 -0.048 0.000 0.509 42 R N -2.466 117.953 120.500 -0.135 0.000 2.090 42 R HA -0.180 4.014 4.340 -0.244 0.000 0.228 42 R C 1.759 177.921 176.300 -0.229 0.000 1.110 42 R CA 2.380 58.364 56.100 -0.193 0.000 0.973 42 R CB 0.290 30.502 30.300 -0.147 0.000 0.869 42 R HN -0.102 8.427 8.270 -0.107 -0.323 0.440 43 N N 1.430 120.080 118.700 -0.085 0.000 3.254 43 N HA -0.029 4.614 4.740 -0.162 0.000 0.308 43 N C -2.188 173.225 175.510 -0.160 0.000 1.281 43 N CA 0.092 53.101 53.050 -0.068 0.000 1.212 43 N CB -0.781 37.812 38.487 0.176 0.000 1.478 43 N HN -0.357 8.306 8.380 -0.030 -0.301 0.548 44 N N 0.492 118.917 118.700 -0.458 0.000 2.607 44 N HA 0.303 5.309 4.740 0.184 -0.156 0.271 44 N C -1.412 173.894 175.510 -0.340 0.000 1.142 44 N CA -0.369 52.569 53.050 -0.187 0.000 0.810 44 N CB 1.906 40.305 38.487 -0.147 0.000 1.306 44 N HN -0.459 7.436 8.380 -0.691 0.070 0.536 45 F N 1.457 121.585 119.950 0.296 0.000 2.440 45 F HA 0.200 4.820 4.527 0.155 0.000 0.328 45 F C 0.643 176.600 175.800 0.261 0.000 1.070 45 F CA -1.486 56.653 58.000 0.232 0.000 1.011 45 F CB 1.892 41.022 39.000 0.217 0.000 1.226 45 F HN 0.442 8.799 8.300 0.278 0.110 0.491 46 K N 0.972 121.591 120.400 0.365 0.000 2.418 46 K HA -0.136 4.342 4.320 0.263 0.000 0.195 46 K C -1.217 175.579 176.600 0.326 0.000 1.035 46 K CA 1.455 57.910 56.287 0.281 0.000 1.003 46 K CB 0.722 33.328 32.500 0.175 0.000 0.793 46 K HN 0.652 9.109 8.250 0.344 0.000 0.494 47 S N -5.935 109.906 115.700 0.234 0.000 2.565 47 S HA 0.141 4.590 4.470 -0.035 0.000 0.269 47 S C -1.041 173.092 174.600 -0.778 0.000 1.153 47 S CA -1.347 56.751 58.200 -0.171 0.000 0.835 47 S CB 3.652 66.800 63.200 -0.087 0.000 1.122 47 S HN -0.803 7.622 8.310 0.270 0.047 0.462 48 A N 2.012 123.875 122.820 -1.594 0.000 1.978 48 A HA -0.290 3.369 4.320 -1.102 0.000 0.220 48 A C 1.698 178.999 177.584 -0.471 0.000 1.170 48 A CA 3.263 54.644 52.037 -1.093 0.000 0.636 48 A CB -0.805 17.777 19.000 -0.698 0.000 0.810 48 A HN 0.727 7.907 8.150 -1.617 0.000 0.448 49 E N -1.567 118.425 120.200 -0.346 0.000 2.072 49 E HA -0.268 3.967 4.350 -0.193 0.000 0.191 49 E C 2.173 178.641 176.600 -0.219 0.000 0.985 49 E CA 3.347 59.619 56.400 -0.214 0.000 0.801 49 E CB -0.848 28.770 29.700 -0.137 0.000 0.750 49 E HN 0.400 8.517 8.360 -0.364 0.024 0.452 50 D N 0.165 120.446 120.400 -0.199 0.000 2.149 50 D HA -0.225 4.349 4.640 -0.109 0.000 0.198 50 D C 2.131 178.114 176.300 -0.528 0.000 0.990 50 D CA 3.112 57.012 54.000 -0.166 0.000 0.839 50 D CB -0.246 40.590 40.800 0.060 0.000 0.948 50 D HN -0.589 7.590 8.370 -0.183 0.081 0.460 51 c N 0.274 118.415 118.600 -0.765 0.000 2.440 51 c HA -0.434 2.185 4.570 -3.251 0.000 0.282 51 c C 1.556 175.229 174.090 -0.694 0.000 1.223 51 c CA 4.132 59.681 56.329 -1.299 0.000 1.744 51 c CB -1.353 40.855 42.510 -0.503 0.000 2.061 51 c HN -0.299 7.559 8.230 -0.467 0.092 0.456 52 L N -1.616 119.384 121.223 -0.373 0.000 2.127 52 L HA -0.450 3.769 4.340 -0.202 0.000 0.211 52 L C 2.683 179.429 176.870 -0.206 0.000 1.089 52 L CA 2.982 57.685 54.840 -0.229 0.000 0.757 52 L CB -0.922 41.043 42.059 -0.156 0.000 0.899 52 L HN -0.159 7.867 8.230 -0.339 0.000 0.434 53 R N -2.048 118.320 120.500 -0.220 0.000 2.148 53 R HA -0.231 4.048 4.340 -0.101 0.000 0.227 53 R C 1.349 177.588 176.300 -0.101 0.000 1.103 53 R CA 3.027 59.046 56.100 -0.135 0.000 0.983 53 R CB 0.002 30.239 30.300 -0.105 0.000 0.874 53 R HN 0.375 8.270 8.270 -0.272 0.211 0.451 54 T N -0.722 113.730 114.554 -0.170 0.000 2.953 54 T HA -0.013 4.407 4.350 0.116 0.000 0.247 54 T C 0.475 175.199 174.700 0.039 0.000 1.029 54 T CA 2.224 64.347 62.100 0.038 0.000 1.144 54 T CB 0.814 69.830 68.868 0.246 0.000 0.870 54 T HN -0.150 7.707 8.240 -0.369 0.162 0.446 55 c N 0.343 118.868 118.600 -0.124 0.000 2.912 55 c HA 0.232 4.664 4.570 -0.229 0.000 0.274 55 c C -0.551 173.402 174.090 -0.228 0.000 1.248 55 c CA -0.576 55.623 56.329 -0.217 0.000 1.694 55 c CB 1.110 43.438 42.510 -0.305 0.000 2.024 55 c HN 0.237 8.312 8.230 -0.258 0.000 0.605 56 G N 0.774 109.468 108.800 -0.177 0.000 2.547 56 G HA2 -0.373 3.665 3.960 -0.118 0.000 0.226 56 G HA3 -0.373 3.515 3.960 -0.120 0.000 0.226 56 G C -0.746 174.071 174.900 -0.138 0.000 0.871 56 G CA 0.477 45.495 45.100 -0.138 0.000 1.142 56 G HN -0.471 7.605 8.290 -0.181 0.105 0.362 57 G N 2.500 111.239 108.800 -0.101 0.000 3.199 57 G HA2 -0.097 3.834 3.960 -0.047 0.000 0.184 57 G HA3 -0.097 3.856 3.960 -0.011 0.000 0.184 57 G C -0.576 174.306 174.900 -0.029 0.000 1.974 57 G CA 0.105 45.178 45.100 -0.045 0.000 0.885 57 G HN -0.053 8.175 8.290 -0.103 0.000 0.575 58 A N 0.000 122.810 122.820 -0.017 0.000 2.254 58 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 58 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 58 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 58 A HN 0.000 8.143 8.150 -0.012 0.000 0.486