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 2jms_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDPEEHFDPN TNCDYTNSQD AWDYCTNYIV NSSCGEICCN DCFDETGTGA DATA SEQUENCE CRAQAFGNSC LNW 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 T HA 0.000 4.314 4.350 -0.060 0.000 0.228 1 T C 0.000 174.646 174.700 -0.090 0.000 1.109 1 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 1 T CB 0.000 68.691 68.868 -0.296 0.000 0.612 2 D N 1.891 122.241 120.400 -0.083 0.000 2.342 2 D HA 0.481 4.980 4.640 -0.235 0.000 0.243 2 D C -0.834 175.397 176.300 -0.116 0.000 1.019 2 D CA -2.694 51.221 54.000 -0.141 0.000 0.864 2 D CB 2.582 43.325 40.800 -0.095 0.000 1.315 2 D HN 0.206 8.562 8.370 -0.023 0.000 0.468 3 P HA -0.011 4.435 4.420 0.042 0.000 0.237 3 P C 0.625 177.970 177.300 0.074 0.000 1.178 3 P CA 0.996 64.025 63.100 -0.118 0.000 0.766 3 P CB 0.782 32.248 31.700 -0.390 0.000 0.876 4 E N 0.608 120.804 120.200 -0.006 0.000 2.051 4 E HA -0.203 4.161 4.350 0.023 0.000 0.192 4 E C 0.748 177.401 176.600 0.089 0.000 0.991 4 E CA 2.532 58.948 56.400 0.027 0.000 0.799 4 E CB -0.059 29.629 29.700 -0.021 0.000 0.748 4 E HN 0.582 8.808 8.360 -0.098 0.075 0.449 5 E N -3.880 116.382 120.200 0.103 0.000 2.419 5 E HA 0.105 4.445 4.350 -0.016 0.000 0.190 5 E C -1.209 175.248 176.600 -0.239 0.000 1.040 5 E CA -0.668 55.715 56.400 -0.028 0.000 0.900 5 E CB 0.719 30.382 29.700 -0.063 0.000 1.054 5 E HN -0.107 8.352 8.360 0.164 0.000 0.462 6 H N -0.083 119.085 119.070 0.163 0.000 3.092 6 H HA 0.277 4.956 4.556 0.206 0.000 0.308 6 H C -2.409 173.147 175.328 0.380 0.000 1.047 6 H CA -0.514 55.678 56.048 0.239 0.000 1.466 6 H CB 0.969 30.852 29.762 0.200 0.000 1.597 6 H HN -0.765 7.493 8.280 0.277 0.187 0.512 7 F N 2.436 122.507 119.950 0.203 0.000 2.565 7 F HA 0.117 4.636 4.527 -0.014 0.000 0.313 7 F C -2.009 173.820 175.800 0.049 0.000 1.091 7 F CA -1.201 56.830 58.000 0.052 0.000 0.915 7 F CB 3.373 42.337 39.000 -0.059 0.000 1.208 7 F HN 0.107 8.600 8.300 0.321 0.000 0.453 8 D N 4.218 124.839 120.400 0.368 0.000 2.584 8 D HA 0.245 4.977 4.640 0.154 0.000 0.238 8 D C -2.676 173.734 176.300 0.184 0.000 1.302 8 D CA -1.084 53.045 54.000 0.215 0.000 0.884 8 D CB 2.543 43.445 40.800 0.170 0.000 1.456 8 D HN -0.136 8.454 8.370 0.367 0.000 0.528 9 P HA 0.118 4.707 4.420 0.136 -0.087 0.281 9 P C -0.445 176.891 177.300 0.060 0.000 1.286 9 P CA -0.770 62.402 63.100 0.121 0.000 0.772 9 P CB 0.100 31.858 31.700 0.097 0.000 0.862 10 N N 5.261 123.999 118.700 0.062 0.000 2.288 10 N HA -0.202 4.556 4.740 0.030 0.000 0.237 10 N C 1.041 176.565 175.510 0.023 0.000 1.311 10 N CA -0.453 52.620 53.050 0.038 0.000 0.909 10 N CB 0.200 38.711 38.487 0.040 0.000 1.167 10 N HN 0.407 8.834 8.380 0.078 0.000 0.476 11 T N -1.249 113.313 114.554 0.012 0.000 3.650 11 T HA -0.140 4.207 4.350 -0.006 0.000 0.254 11 T C -0.649 174.053 174.700 0.004 0.000 1.130 11 T CA 1.625 63.726 62.100 0.002 0.000 0.984 11 T CB -1.601 67.265 68.868 -0.004 0.000 1.039 11 T HN 0.203 8.450 8.240 0.013 0.000 0.586 12 N N -0.631 118.077 118.700 0.014 0.000 2.113 12 N HA 0.037 4.779 4.740 0.005 0.000 0.223 12 N C -0.391 175.133 175.510 0.024 0.000 1.310 12 N CA 0.161 53.221 53.050 0.016 0.000 0.896 12 N CB 1.774 40.275 38.487 0.023 0.000 1.097 12 N HN -0.488 7.883 8.380 0.022 0.022 0.507 13 C N -0.098 119.223 119.300 0.034 0.000 2.705 13 C HA -0.087 4.415 4.460 0.070 0.000 0.365 13 C C -0.935 174.054 174.990 -0.001 0.000 1.353 13 C CA 1.291 60.339 59.018 0.050 0.000 2.339 13 C CB 0.270 28.062 27.740 0.086 0.000 2.576 13 C HN -0.218 8.031 8.230 0.032 0.000 0.716 14 D N -0.083 120.304 120.400 -0.022 0.000 2.829 14 D HA 0.057 4.614 4.640 -0.139 0.000 0.250 14 D C -1.085 175.100 176.300 -0.191 0.000 1.304 14 D CA 0.305 54.206 54.000 -0.165 0.000 1.197 14 D CB 1.160 41.777 40.800 -0.305 0.000 1.501 14 D HN 0.314 8.718 8.370 0.057 0.000 0.424 15 Y N 0.027 120.314 120.300 -0.021 0.000 2.511 15 Y HA -0.065 4.471 4.550 -0.024 0.000 0.332 15 Y C 0.013 175.967 175.900 0.089 0.000 1.177 15 Y CA 0.663 58.764 58.100 0.002 0.000 1.422 15 Y CB 0.881 39.322 38.460 -0.031 0.000 1.271 15 Y HN -0.177 8.085 8.280 -0.030 0.000 0.550 16 T N -2.279 112.387 114.554 0.187 0.000 3.416 16 T HA 0.079 4.445 4.350 0.027 0.000 0.245 16 T C -1.486 173.325 174.700 0.185 0.000 1.081 16 T CA -0.933 61.197 62.100 0.050 0.000 1.190 16 T CB -0.378 68.385 68.868 -0.176 0.000 1.068 16 T HN -0.029 8.300 8.240 0.149 0.000 0.580 17 N N 2.252 121.172 118.700 0.367 0.000 2.249 17 N HA 0.233 5.135 4.740 0.269 0.000 0.296 17 N C -0.235 175.460 175.510 0.309 0.000 1.051 17 N CA -0.871 52.357 53.050 0.296 0.000 0.815 17 N CB 2.783 41.372 38.487 0.170 0.000 1.487 17 N HN -0.507 8.100 8.380 0.478 0.060 0.475 18 S N 3.053 118.901 115.700 0.248 0.000 2.353 18 S HA -0.418 3.907 4.470 -0.241 0.000 0.222 18 S C 1.544 176.192 174.600 0.080 0.000 1.035 18 S CA 3.294 61.523 58.200 0.049 0.000 1.025 18 S CB 0.129 63.371 63.200 0.070 0.000 0.902 18 S HN 0.437 8.895 8.310 0.247 0.000 0.440 19 Q N 0.550 120.381 119.800 0.052 0.000 2.002 19 Q HA -0.368 3.967 4.340 -0.008 0.000 0.204 19 Q C 1.645 177.708 176.000 0.105 0.000 0.988 19 Q CA 3.724 59.552 55.803 0.041 0.000 0.843 19 Q CB -0.471 28.271 28.738 0.007 0.000 0.908 19 Q HN 0.208 8.505 8.270 0.046 0.000 0.420 20 D N -1.138 119.285 120.400 0.038 0.000 2.084 20 D HA -0.345 4.327 4.640 0.053 0.000 0.194 20 D C 1.744 177.924 176.300 -0.201 0.000 0.990 20 D CA 3.526 57.468 54.000 -0.098 0.000 0.826 20 D CB -0.627 39.987 40.800 -0.309 0.000 0.971 20 D HN 0.064 8.460 8.370 0.043 0.000 0.453 21 A N 0.790 123.521 122.820 -0.149 0.000 1.873 21 A HA -0.321 3.899 4.320 -0.167 0.000 0.218 21 A C 1.578 179.295 177.584 0.222 0.000 1.193 21 A CA 3.297 55.315 52.037 -0.032 0.000 0.629 21 A CB -0.615 18.360 19.000 -0.042 0.000 0.826 21 A HN -0.529 7.590 8.150 -0.053 0.000 0.447 22 W N -0.690 120.691 121.300 0.135 0.000 2.318 22 W HA -0.322 4.479 4.660 0.235 0.000 0.313 22 W C 2.154 178.719 176.519 0.077 0.000 1.221 22 W CA 2.869 60.301 57.345 0.146 0.000 1.266 22 W CB -0.295 29.202 29.460 0.061 0.000 1.150 22 W HN 0.263 8.691 8.180 0.413 0.000 0.496 23 D N 0.164 120.754 120.400 0.317 0.000 2.092 23 D HA -0.283 4.421 4.640 0.106 0.000 0.193 23 D C 2.553 178.993 176.300 0.234 0.000 0.994 23 D CA 3.734 57.871 54.000 0.228 0.000 0.828 23 D CB -0.670 40.305 40.800 0.291 0.000 0.963 23 D HN 0.354 8.828 8.370 0.358 0.111 0.450 24 Y N -0.309 120.006 120.300 0.025 0.000 2.145 24 Y HA -0.201 4.376 4.550 0.045 0.000 0.286 24 Y C 3.248 179.156 175.900 0.013 0.000 1.145 24 Y CA 2.946 61.057 58.100 0.018 0.000 1.148 24 Y CB -0.547 37.898 38.460 -0.025 0.000 0.981 24 Y HN -0.310 8.271 8.280 0.502 0.000 0.507 25 C N -1.509 117.892 119.300 0.168 0.000 2.403 25 C HA -0.341 4.179 4.460 0.100 0.000 0.277 25 C C 1.453 176.403 174.990 -0.066 0.000 1.248 25 C CA 3.366 62.417 59.018 0.054 0.000 1.762 25 C CB -1.392 26.368 27.740 0.033 0.000 2.014 25 C HN 0.346 8.702 8.230 0.209 0.000 0.486 26 T N -4.285 110.170 114.554 -0.165 0.000 3.206 26 T HA -0.020 4.196 4.350 -0.223 0.000 0.253 26 T C 0.144 174.814 174.700 -0.050 0.000 1.042 26 T CA -0.331 61.631 62.100 -0.230 0.000 0.931 26 T CB -0.595 67.931 68.868 -0.570 0.000 1.029 26 T HN 0.112 8.149 8.240 -0.151 0.112 0.564 27 N N 0.170 118.870 118.700 -0.001 0.000 2.713 27 N HA -0.472 4.261 4.740 -0.012 0.000 0.251 27 N C -0.810 174.707 175.510 0.012 0.000 1.117 27 N CA 1.892 54.941 53.050 -0.001 0.000 0.770 27 N CB -1.057 37.422 38.487 -0.013 0.000 1.137 27 N HN -0.173 8.018 8.380 0.009 0.194 0.566 28 Y N -3.295 116.953 120.300 -0.086 0.000 2.274 28 Y HA -0.286 4.234 4.550 -0.051 0.000 0.290 28 Y C -0.444 175.386 175.900 -0.117 0.000 1.145 28 Y CA 2.972 61.032 58.100 -0.066 0.000 1.203 28 Y CB 0.894 39.351 38.460 -0.006 0.000 0.984 28 Y HN -0.243 8.085 8.280 0.178 0.060 0.533 29 I N 0.552 121.047 120.570 -0.125 0.000 2.466 29 I HA 0.128 4.126 4.170 -0.287 0.000 0.279 29 I C -1.454 174.443 176.117 -0.367 0.000 1.033 29 I CA -2.364 58.729 61.300 -0.345 0.000 1.123 29 I CB 0.907 38.538 38.000 -0.615 0.000 1.237 29 I HN -0.797 7.345 8.210 -0.065 0.029 0.460 30 V N 4.601 124.376 119.914 -0.231 0.000 2.506 30 V HA -0.135 3.919 4.120 -0.110 0.000 0.296 30 V C -0.436 175.576 176.094 -0.137 0.000 1.004 30 V CA 1.611 63.824 62.300 -0.145 0.000 1.150 30 V CB -0.646 31.117 31.823 -0.100 0.000 0.911 30 V HN 0.414 8.481 8.190 -0.205 0.000 0.476 31 N N 4.163 122.824 118.700 -0.063 0.000 1.900 31 N HA -0.050 4.712 4.740 0.038 0.000 0.227 31 N C -0.221 175.338 175.510 0.083 0.000 1.411 31 N CA 0.006 53.074 53.050 0.029 0.000 0.780 31 N CB 0.925 39.472 38.487 0.100 0.000 1.082 31 N HN 0.340 8.692 8.380 -0.047 0.000 0.505 32 S N -2.883 112.849 115.700 0.052 0.000 3.380 32 S HA -0.390 4.105 4.470 0.043 0.000 0.300 32 S C -0.492 174.153 174.600 0.075 0.000 1.255 32 S CA 1.562 59.795 58.200 0.055 0.000 0.963 32 S CB -0.849 62.377 63.200 0.045 0.000 1.106 32 S HN 0.170 8.495 8.310 0.025 0.000 0.629 33 S N -1.480 114.281 115.700 0.101 0.000 2.666 33 S HA 0.211 4.733 4.470 0.087 0.000 0.239 33 S C -0.054 174.609 174.600 0.106 0.000 1.031 33 S CA -0.096 58.168 58.200 0.107 0.000 1.015 33 S CB 1.384 64.667 63.200 0.138 0.000 0.981 33 S HN 0.174 8.844 8.310 0.119 -0.288 0.547 34 C N -0.017 119.343 119.300 0.100 0.000 2.827 34 C HA -0.087 4.436 4.460 0.105 0.000 0.287 34 C C 0.827 175.868 174.990 0.085 0.000 1.497 34 C CA -0.302 58.770 59.018 0.090 0.000 2.161 34 C CB 0.310 28.091 27.740 0.067 0.000 2.120 34 C HN -0.694 7.650 8.230 0.092 -0.059 0.676 35 G N -0.151 108.702 108.800 0.089 0.000 2.631 35 G HA2 -0.229 3.846 3.960 0.192 0.000 0.504 35 G HA3 -0.229 3.904 3.960 0.138 -0.090 0.504 35 G C -0.153 174.801 174.900 0.091 0.000 1.306 35 G CA -0.457 44.723 45.100 0.132 0.000 0.897 35 G HN -0.480 7.851 8.290 0.068 0.000 0.520 36 E N 0.647 120.888 120.200 0.069 0.000 2.160 36 E HA -0.324 4.014 4.350 -0.019 0.000 0.195 36 E C 1.933 178.514 176.600 -0.032 0.000 0.991 36 E CA 2.289 58.663 56.400 -0.045 0.000 0.810 36 E CB 0.071 29.613 29.700 -0.263 0.000 0.742 36 E HN 0.127 8.446 8.360 0.106 0.105 0.466 37 I N -0.598 119.968 120.570 -0.007 0.000 2.127 37 I HA -0.488 3.682 4.170 -0.001 0.000 0.241 37 I C 1.649 177.799 176.117 0.055 0.000 1.075 37 I CA 3.967 65.277 61.300 0.016 0.000 1.334 37 I CB -0.422 37.592 38.000 0.023 0.000 1.040 37 I HN -0.079 8.113 8.210 -0.004 0.016 0.405 38 C N 0.280 119.626 119.300 0.076 0.000 2.429 38 C HA -0.383 4.147 4.460 0.118 0.000 0.277 38 C C 1.926 177.014 174.990 0.164 0.000 1.262 38 C CA 3.289 62.377 59.018 0.116 0.000 1.733 38 C CB -2.452 25.360 27.740 0.121 0.000 2.010 38 C HN -0.420 7.851 8.230 0.067 0.000 0.483 39 C N 1.005 120.382 119.300 0.127 0.000 2.388 39 C HA -0.447 4.206 4.460 0.321 0.000 0.277 39 C C 2.196 177.319 174.990 0.221 0.000 1.210 39 C CA 3.824 62.940 59.018 0.164 0.000 1.743 39 C CB -2.010 25.719 27.740 -0.019 0.000 2.047 39 C HN -0.376 7.894 8.230 0.067 0.000 0.458 40 N N -0.808 117.957 118.700 0.108 0.000 2.149 40 N HA -0.317 4.569 4.740 0.095 -0.089 0.188 40 N C 1.186 176.767 175.510 0.118 0.000 1.019 40 N CA 3.121 56.225 53.050 0.090 0.000 0.857 40 N CB 0.060 38.563 38.487 0.027 0.000 0.997 40 N HN 0.084 8.330 8.380 0.057 0.168 0.426 41 D N -1.723 118.748 120.400 0.117 0.000 2.213 41 D HA 0.087 4.776 4.640 0.081 0.000 0.205 41 D C 1.455 177.821 176.300 0.110 0.000 0.961 41 D CA 2.714 56.773 54.000 0.099 0.000 0.853 41 D CB 0.778 41.628 40.800 0.084 0.000 0.967 41 D HN -0.022 8.402 8.370 0.113 0.013 0.496 42 C N -3.516 115.860 119.300 0.126 0.000 2.735 42 C HA 0.059 4.554 4.460 0.059 0.000 0.271 42 C C -0.910 173.978 174.990 -0.170 0.000 1.281 42 C CA 0.751 59.752 59.018 -0.027 0.000 1.719 42 C CB -0.179 27.450 27.740 -0.184 0.000 2.024 42 C HN -0.453 7.892 8.230 0.192 0.000 0.566 43 F N -2.006 118.000 119.950 0.093 0.000 2.613 43 F HA 0.170 4.861 4.527 0.139 -0.080 0.310 43 F C -1.200 174.656 175.800 0.094 0.000 1.085 43 F CA -1.001 57.054 58.000 0.092 0.000 0.945 43 F CB 3.508 42.535 39.000 0.045 0.000 1.298 43 F HN -0.025 8.478 8.300 0.338 0.000 0.455 44 D N 1.975 122.565 120.400 0.316 0.000 2.349 44 D HA -0.089 4.643 4.640 0.154 0.000 0.239 44 D C 1.058 177.444 176.300 0.144 0.000 1.315 44 D CA 0.716 54.836 54.000 0.199 0.000 0.937 44 D CB 0.923 41.839 40.800 0.192 0.000 1.133 44 D HN 0.122 8.714 8.370 0.370 0.000 0.489 45 E N -0.524 119.723 120.200 0.078 0.000 2.077 45 E HA -0.344 4.006 4.350 -0.000 0.000 0.193 45 E C 1.859 178.452 176.600 -0.012 0.000 0.989 45 E CA 3.835 60.246 56.400 0.018 0.000 0.800 45 E CB -0.239 29.463 29.700 0.004 0.000 0.746 45 E HN 0.424 8.832 8.360 0.080 0.000 0.452 46 T N 0.150 114.705 114.554 0.002 0.000 2.701 46 T HA -0.226 4.076 4.350 -0.081 0.000 0.263 46 T C 2.093 176.654 174.700 -0.232 0.000 1.040 46 T CA 4.398 66.444 62.100 -0.089 0.000 1.147 46 T CB -0.867 67.982 68.868 -0.031 0.000 0.865 46 T HN 0.023 8.299 8.240 0.059 0.000 0.426 47 G N 1.160 109.824 108.800 -0.226 0.000 2.459 47 G HA2 -0.307 3.414 3.960 -0.398 0.000 0.217 47 G HA3 -0.307 3.625 3.960 -0.047 0.000 0.217 47 G C 1.226 175.986 174.900 -0.233 0.000 1.183 47 G CA 2.050 47.004 45.100 -0.243 0.000 0.776 47 G HN 0.301 8.585 8.290 -0.011 0.000 0.552 48 T N 4.932 119.399 114.554 -0.144 0.000 2.653 48 T HA -0.502 3.715 4.350 -0.222 0.000 0.268 48 T C 2.111 176.735 174.700 -0.128 0.000 1.035 48 T CA 5.774 67.791 62.100 -0.138 0.000 1.154 48 T CB -0.324 68.517 68.868 -0.046 0.000 0.862 48 T HN -0.088 8.135 8.240 -0.029 0.000 0.441 49 G N -1.122 107.619 108.800 -0.098 0.000 2.469 49 G HA2 -0.330 3.593 3.960 -0.061 0.000 0.220 49 G HA3 -0.330 3.593 3.960 -0.062 0.000 0.220 49 G C 0.307 175.187 174.900 -0.034 0.000 1.136 49 G CA 2.012 47.073 45.100 -0.065 0.000 0.759 49 G HN 0.200 8.334 8.290 -0.096 0.098 0.562 50 A N 0.721 123.520 122.820 -0.035 0.000 1.872 50 A HA -0.106 4.250 4.320 0.060 0.000 0.214 50 A C 1.538 179.099 177.584 -0.038 0.000 1.187 50 A CA 2.906 54.975 52.037 0.053 0.000 0.614 50 A CB -0.538 18.554 19.000 0.153 0.000 0.826 50 A HN -0.490 7.591 8.150 -0.074 0.024 0.442 51 C N -1.005 118.134 119.300 -0.268 0.000 2.425 51 C HA -0.344 3.026 4.460 -1.816 0.000 0.277 51 C C 2.193 176.926 174.990 -0.428 0.000 1.280 51 C CA 2.713 61.221 59.018 -0.849 0.000 1.744 51 C CB -1.744 25.522 27.740 -0.789 0.000 1.989 51 C HN -0.439 7.690 8.230 -0.169 0.000 0.491 52 R N -0.742 119.670 120.500 -0.146 0.000 2.080 52 R HA -0.392 4.023 4.340 0.125 0.000 0.236 52 R C 2.275 178.676 176.300 0.169 0.000 1.137 52 R CA 3.635 59.798 56.100 0.105 0.000 0.943 52 R CB -0.440 29.977 30.300 0.195 0.000 0.846 52 R HN 0.515 8.581 8.270 -0.144 0.118 0.431 53 A N -1.516 121.362 122.820 0.097 0.000 1.917 53 A HA -0.274 4.162 4.320 0.194 0.000 0.219 53 A C 2.337 179.943 177.584 0.036 0.000 1.182 53 A CA 2.962 55.063 52.037 0.107 0.000 0.633 53 A CB -0.901 18.147 19.000 0.081 0.000 0.819 53 A HN -0.515 7.669 8.150 0.057 0.000 0.448 54 Q N -3.115 116.633 119.800 -0.088 0.000 2.488 54 Q HA -0.211 4.095 4.340 -0.057 0.000 0.211 54 Q C 0.810 176.717 176.000 -0.154 0.000 0.967 54 Q CA 1.413 57.124 55.803 -0.153 0.000 0.926 54 Q CB -0.350 28.190 28.738 -0.329 0.000 0.992 54 Q HN -0.392 7.719 8.270 -0.151 0.069 0.506 55 A N -0.683 122.087 122.820 -0.084 0.000 1.963 55 A HA 0.001 4.290 4.320 -0.050 0.000 0.207 55 A C 1.175 178.778 177.584 0.032 0.000 1.243 55 A CA 1.421 53.450 52.037 -0.013 0.000 0.728 55 A CB -0.023 18.996 19.000 0.032 0.000 0.895 55 A HN -0.213 7.731 8.150 -0.042 0.181 0.467 56 F N 0.471 120.341 119.950 -0.133 0.000 2.043 56 F HA -0.393 3.854 4.527 -0.466 0.000 0.297 56 F C 0.338 175.919 175.800 -0.364 0.000 1.121 56 F CA 2.523 60.274 58.000 -0.415 0.000 1.199 56 F CB 0.628 39.181 39.000 -0.745 0.000 0.968 56 F HN 0.243 8.576 8.300 0.236 0.109 0.478 57 G N -3.688 104.901 108.800 -0.351 0.000 4.729 57 G HA2 0.156 3.823 3.960 -0.490 0.000 0.258 57 G HA3 0.156 3.830 3.960 -0.477 0.000 0.258 57 G C -2.076 172.720 174.900 -0.174 0.000 1.188 57 G CA 0.249 45.104 45.100 -0.408 0.000 0.866 57 G HN -0.497 7.753 8.290 -0.067 0.000 0.562 58 N N 0.364 118.987 118.700 -0.130 0.000 2.690 58 N HA 0.064 4.771 4.740 -0.055 0.000 0.262 58 N C -0.607 174.868 175.510 -0.058 0.000 0.936 58 N CA 1.497 54.508 53.050 -0.064 0.000 0.990 58 N CB 1.150 39.622 38.487 -0.025 0.000 1.677 58 N HN -0.220 8.067 8.380 -0.154 0.000 0.826 59 S N -0.215 115.450 115.700 -0.059 0.000 3.249 59 S HA 0.147 4.583 4.470 -0.057 0.000 0.237 59 S C -0.321 174.237 174.600 -0.070 0.000 1.007 59 S CA 0.440 58.609 58.200 -0.052 0.000 0.811 59 S CB 1.492 64.680 63.200 -0.018 0.000 0.832 59 S HN -0.190 8.085 8.310 -0.058 0.000 0.573 60 C N 2.822 122.087 119.300 -0.058 0.000 2.679 60 C HA 0.033 4.470 4.460 -0.039 0.000 0.417 60 C C 1.288 176.226 174.990 -0.087 0.000 1.302 60 C CA 1.262 60.253 59.018 -0.046 0.000 1.973 60 C CB 0.200 27.941 27.740 0.001 0.000 2.715 60 C HN -0.299 7.902 8.230 -0.048 0.000 0.628 61 L N 4.248 125.428 121.223 -0.073 0.000 2.056 61 L HA -0.038 4.213 4.340 -0.148 0.000 0.207 61 L C -0.198 176.600 176.870 -0.120 0.000 1.078 61 L CA 1.712 56.489 54.840 -0.105 0.000 0.749 61 L CB -0.115 41.903 42.059 -0.068 0.000 0.901 61 L HN 0.400 8.603 8.230 -0.045 0.000 0.433 62 N N -2.474 116.211 118.700 -0.025 0.000 2.249 62 N HA 0.150 4.886 4.740 -0.008 0.000 0.296 62 N C -0.735 174.904 175.510 0.214 0.000 1.051 62 N CA -0.802 52.290 53.050 0.070 0.000 0.815 62 N CB 1.992 40.549 38.487 0.117 0.000 1.487 62 N HN -0.528 7.854 8.380 0.003 0.000 0.475 63 W N 0.000 121.393 121.300 0.155 0.000 2.388 63 W HA 0.000 4.703 4.660 0.072 0.000 0.303 63 W CA 0.000 57.415 57.345 0.116 0.000 1.226 63 W CB 0.000 29.554 29.460 0.157 0.000 1.126 63 W HN 0.000 8.440 8.180 0.433 0.000 0.535