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 1qyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMEQDLKT LPTTKITCPK CGNDTAYWWE MQTRAGDEPS TIFYKCTKCG DATA SEQUENCE HTWRSYE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 S N 0.174 115.900 115.700 0.042 0.000 2.918 2 S HA 0.084 4.576 4.470 0.036 0.000 0.264 2 S C 0.119 174.780 174.600 0.102 0.000 1.078 2 S CA 0.000 58.233 58.200 0.055 0.000 0.918 2 S CB 1.357 64.586 63.200 0.049 0.000 0.882 2 S HN 0.329 8.671 8.310 0.053 0.000 0.466 3 H N 3.998 123.054 119.070 -0.023 0.000 2.530 3 H HA 0.181 4.720 4.556 -0.028 0.000 0.342 3 H C -1.217 174.089 175.328 -0.035 0.000 1.312 3 H CA -0.096 55.935 56.048 -0.029 0.000 1.376 3 H CB 1.038 30.782 29.762 -0.030 0.000 1.692 3 H HN -0.475 7.905 8.280 0.168 0.000 0.622 4 M N -1.591 117.760 119.600 -0.416 0.000 3.147 4 M HA 0.243 4.640 4.480 -0.139 0.000 0.276 4 M C -1.570 174.548 176.300 -0.303 0.000 1.211 4 M CA -0.362 54.788 55.300 -0.251 0.000 0.820 4 M CB 2.818 35.302 32.600 -0.193 0.000 1.621 4 M HN -0.209 7.421 8.290 -1.100 0.000 0.507 5 E N -0.523 119.554 120.200 -0.205 0.000 3.364 5 E HA 0.133 4.359 4.350 -0.207 0.000 0.305 5 E C -1.721 174.763 176.600 -0.194 0.000 1.141 5 E CA 0.382 56.667 56.400 -0.191 0.000 1.079 5 E CB 0.459 30.072 29.700 -0.146 0.000 1.343 5 E HN 0.122 8.378 8.360 -0.173 0.000 0.391 6 Q N 0.164 119.846 119.800 -0.197 0.000 2.205 6 Q HA 0.139 4.323 4.340 -0.260 0.000 0.249 6 Q C -1.027 174.825 176.000 -0.246 0.000 0.948 6 Q CA -0.215 55.451 55.803 -0.228 0.000 0.895 6 Q CB 1.361 29.984 28.738 -0.191 0.000 1.249 6 Q HN -0.072 8.085 8.270 -0.188 0.000 0.458 7 D N -0.137 120.073 120.400 -0.316 0.000 2.819 7 D HA 0.336 4.825 4.640 -0.253 0.000 0.232 7 D C -0.867 175.172 176.300 -0.436 0.000 1.160 7 D CA -0.322 53.485 54.000 -0.320 0.000 0.858 7 D CB 2.002 42.613 40.800 -0.315 0.000 1.610 7 D HN 0.096 8.241 8.370 -0.375 0.000 0.481 8 L N 0.300 121.280 121.223 -0.405 0.000 2.658 8 L HA 0.159 3.848 4.340 -1.085 0.000 0.201 8 L C 0.726 177.361 176.870 -0.392 0.000 1.050 8 L CA 0.920 55.375 54.840 -0.642 0.000 0.893 8 L CB 1.178 42.982 42.059 -0.424 0.000 1.503 8 L HN 0.239 8.297 8.230 -0.287 0.000 0.485 9 K N -2.064 118.237 120.400 -0.165 0.000 2.293 9 K HA -0.251 4.098 4.320 0.049 0.000 0.204 9 K C -0.212 176.368 176.600 -0.033 0.000 1.045 9 K CA 1.562 57.828 56.287 -0.034 0.000 0.933 9 K CB -0.110 32.366 32.500 -0.040 0.000 0.736 9 K HN 0.146 8.298 8.250 -0.163 0.000 0.463 10 T N -4.924 109.558 114.554 -0.119 0.000 2.891 10 T HA 0.019 4.335 4.350 -0.057 0.000 0.294 10 T C -1.070 173.561 174.700 -0.115 0.000 1.065 10 T CA -1.113 60.923 62.100 -0.106 0.000 0.936 10 T CB 0.856 69.634 68.868 -0.150 0.000 1.415 10 T HN -0.736 7.346 8.240 -0.189 0.045 0.572 11 L N -3.443 117.693 121.223 -0.145 0.000 2.728 11 L HA -0.219 3.949 4.340 -0.287 0.000 0.527 11 L C -2.273 174.542 176.870 -0.091 0.000 1.002 11 L CA -0.644 54.074 54.840 -0.204 0.000 1.273 11 L CB -1.163 40.747 42.059 -0.249 0.000 1.435 11 L HN 0.004 8.148 8.230 -0.142 0.000 0.711 12 P HA 0.096 4.592 4.420 0.127 0.000 0.264 12 P C -1.185 176.214 177.300 0.165 0.000 1.193 12 P CA -0.514 62.626 63.100 0.067 0.000 0.763 12 P CB 0.677 32.516 31.700 0.233 0.000 0.810 13 T N -0.821 113.904 114.554 0.285 0.000 2.899 13 T HA 0.105 4.726 4.350 0.327 -0.075 0.284 13 T C 0.056 175.031 174.700 0.457 0.000 1.004 13 T CA -1.499 60.777 62.100 0.294 0.000 1.043 13 T CB 1.552 70.410 68.868 -0.017 0.000 1.013 13 T HN -0.182 8.190 8.240 0.220 0.000 0.518 14 T N 1.283 116.060 114.554 0.373 0.000 2.907 14 T HA 0.233 4.621 4.350 0.063 0.000 0.292 14 T C -1.592 173.093 174.700 -0.025 0.000 1.043 14 T CA -2.305 59.852 62.100 0.094 0.000 1.003 14 T CB 2.491 71.305 68.868 -0.089 0.000 1.084 14 T HN 0.970 9.298 8.240 0.326 0.107 0.483 15 K N 5.521 125.880 120.400 -0.069 0.000 2.338 15 K HA 0.069 4.365 4.320 -0.039 0.000 0.290 15 K C -0.892 175.646 176.600 -0.104 0.000 1.069 15 K CA 0.300 56.549 56.287 -0.065 0.000 0.941 15 K CB -0.737 31.731 32.500 -0.053 0.000 1.023 15 K HN 0.303 8.506 8.250 -0.079 0.000 0.477 16 I N 4.541 125.070 120.570 -0.069 0.000 3.464 16 I HA 0.247 4.363 4.170 -0.089 0.000 0.317 16 I C -2.973 173.143 176.117 -0.001 0.000 1.229 16 I CA -1.607 59.655 61.300 -0.063 0.000 0.926 16 I CB 3.912 41.841 38.000 -0.119 0.000 1.341 16 I HN -0.220 7.972 8.210 -0.030 0.000 0.479 17 T N 0.806 115.347 114.554 -0.022 0.000 2.926 17 T HA 0.287 4.766 4.350 -0.027 -0.145 0.289 17 T C -1.844 172.734 174.700 -0.204 0.000 1.054 17 T CA -2.043 60.013 62.100 -0.073 0.000 1.015 17 T CB 1.655 70.462 68.868 -0.102 0.000 1.167 17 T HN -0.204 8.015 8.240 -0.034 0.000 0.526 18 C N 2.919 122.115 119.300 -0.173 0.000 2.293 18 C HA 0.601 4.673 4.460 -0.647 0.000 0.323 18 C C -1.460 173.409 174.990 -0.202 0.000 1.240 18 C CA -3.290 55.574 59.018 -0.257 0.000 1.497 18 C CB 1.137 28.891 27.740 0.023 0.000 2.171 18 C HN 0.090 8.266 8.230 -0.090 0.000 0.465 19 P HA -0.038 4.292 4.420 -0.149 0.000 0.239 19 P C -0.796 176.444 177.300 -0.100 0.000 1.184 19 P CA 1.346 64.344 63.100 -0.170 0.000 0.760 19 P CB -0.069 31.517 31.700 -0.190 0.000 0.884 20 K N -1.085 119.275 120.400 -0.067 0.000 2.218 20 K HA 0.014 4.262 4.320 -0.120 0.000 0.214 20 K C 0.838 177.417 176.600 -0.035 0.000 1.033 20 K CA 0.641 56.874 56.287 -0.089 0.000 0.949 20 K CB 1.022 33.425 32.500 -0.161 0.000 0.993 20 K HN -0.304 7.840 8.250 -0.024 0.092 0.464 21 C N -4.096 115.210 119.300 0.010 0.000 2.799 21 C HA 0.456 4.919 4.460 0.006 0.000 0.267 21 C C 1.072 176.068 174.990 0.010 0.000 1.257 21 C CA -0.708 58.322 59.018 0.019 0.000 1.702 21 C CB 1.403 29.175 27.740 0.053 0.000 1.934 21 C HN -0.218 8.041 8.230 0.048 0.000 0.594 22 G N 3.012 111.810 108.800 -0.003 0.000 2.141 22 G HA2 -0.443 3.596 3.960 -0.038 0.000 0.242 22 G HA3 -0.443 3.509 3.960 -0.014 0.000 0.242 22 G C -0.881 174.019 174.900 0.001 0.000 0.982 22 G CA -0.040 45.050 45.100 -0.016 0.000 0.662 22 G HN -0.009 8.227 8.290 -0.009 0.049 0.527 23 N N -0.076 118.641 118.700 0.028 0.000 2.202 23 N HA -0.192 4.571 4.740 0.038 0.000 0.218 23 N C -0.638 174.887 175.510 0.025 0.000 1.328 23 N CA 1.380 54.456 53.050 0.045 0.000 0.884 23 N CB 1.287 39.831 38.487 0.095 0.000 1.106 23 N HN -0.614 7.748 8.380 0.043 0.043 0.439 24 D N -2.100 118.315 120.400 0.025 0.000 2.469 24 D HA 0.393 5.064 4.640 -0.002 -0.033 0.215 24 D C -1.070 175.238 176.300 0.014 0.000 1.154 24 D CA -0.940 53.065 54.000 0.008 0.000 0.832 24 D CB 1.564 42.364 40.800 0.000 0.000 1.008 24 D HN 0.346 8.734 8.370 0.030 0.000 0.506 25 T N 0.188 114.763 114.554 0.034 0.000 2.816 25 T HA 0.173 4.667 4.350 0.008 -0.139 0.299 25 T C -2.445 172.288 174.700 0.055 0.000 1.230 25 T CA -0.754 61.356 62.100 0.016 0.000 1.007 25 T CB 3.574 72.424 68.868 -0.031 0.000 1.289 25 T HN -0.545 7.999 8.240 0.053 -0.272 0.508 26 A N -0.847 121.980 122.820 0.011 0.000 2.608 26 A HA 0.575 4.928 4.320 -0.023 -0.047 0.292 26 A C -2.661 174.923 177.584 0.001 0.000 1.066 26 A CA -0.387 51.673 52.037 0.039 0.000 0.676 26 A CB 2.900 22.067 19.000 0.279 0.000 1.277 26 A HN 0.324 8.466 8.150 -0.014 0.000 0.413 27 Y N -1.890 118.584 120.300 0.290 0.000 2.260 27 Y HA -0.051 4.668 4.550 0.283 0.000 0.339 27 Y C -0.730 175.513 175.900 0.572 0.000 1.317 27 Y CA 0.597 58.902 58.100 0.341 0.000 1.514 27 Y CB 2.106 40.713 38.460 0.245 0.000 1.382 27 Y HN 0.916 9.265 8.280 0.332 0.130 0.581 28 W N -5.182 116.508 121.300 0.651 0.000 3.571 28 W HA 0.820 5.716 4.660 -0.050 -0.266 0.294 28 W C -2.975 173.832 176.519 0.479 0.000 1.257 28 W CA -1.141 56.440 57.345 0.392 0.000 1.206 28 W CB 2.941 32.657 29.460 0.426 0.000 1.325 28 W HN -0.436 7.837 8.180 0.155 0.000 0.546 29 W N -0.987 120.423 121.300 0.183 0.000 2.959 29 W HA 0.400 5.058 4.660 -0.002 0.000 0.358 29 W C -2.271 174.333 176.519 0.142 0.000 1.228 29 W CA -1.237 56.136 57.345 0.048 0.000 1.183 29 W CB 0.964 30.329 29.460 -0.159 0.000 1.467 29 W HN -0.193 7.622 8.180 -0.609 0.000 0.578 30 E N -0.741 119.591 120.200 0.220 0.000 2.248 30 E HA 0.291 4.734 4.350 -0.041 -0.118 0.272 30 E C -1.252 175.429 176.600 0.135 0.000 1.008 30 E CA -0.880 55.571 56.400 0.084 0.000 0.856 30 E CB 2.316 32.092 29.700 0.128 0.000 1.120 30 E HN -0.054 8.498 8.360 0.320 0.000 0.397 31 M N 2.201 121.860 119.600 0.098 0.000 1.988 31 M HA 0.213 4.752 4.480 0.099 0.000 0.243 31 M C -1.295 175.062 176.300 0.095 0.000 0.897 31 M CA -0.405 54.964 55.300 0.115 0.000 0.935 31 M CB 1.958 34.629 32.600 0.119 0.000 1.956 31 M HN 1.024 9.236 8.290 0.055 0.111 0.389 32 Q N 3.651 123.487 119.800 0.060 0.000 2.340 32 Q HA 0.116 4.554 4.340 0.043 -0.072 0.249 32 Q C -1.006 175.017 176.000 0.039 0.000 0.957 32 Q CA 0.152 55.982 55.803 0.044 0.000 0.882 32 Q CB 1.017 29.776 28.738 0.035 0.000 1.235 32 Q HN 0.026 8.330 8.270 0.058 0.000 0.439 33 T N 2.213 116.789 114.554 0.036 0.000 2.541 33 T HA 0.283 4.648 4.350 0.025 0.000 0.222 33 T C 0.721 175.435 174.700 0.024 0.000 0.819 33 T CA -1.451 60.667 62.100 0.031 0.000 1.203 33 T CB 0.270 69.163 68.868 0.042 0.000 1.640 33 T HN -0.353 7.908 8.240 0.035 0.000 0.507 34 R N 0.950 121.463 120.500 0.023 0.000 1.963 34 R HA 0.122 4.472 4.340 0.017 0.000 0.193 34 R C -0.605 175.707 176.300 0.020 0.000 1.437 34 R CA 0.260 56.371 56.100 0.019 0.000 1.176 34 R CB 0.661 30.972 30.300 0.018 0.000 0.864 34 R HN 0.131 8.416 8.270 0.026 0.000 0.495 35 A N -1.391 121.441 122.820 0.021 0.000 2.364 35 A HA 0.213 4.546 4.320 0.022 0.000 0.303 35 A C -1.445 176.153 177.584 0.022 0.000 1.078 35 A CA 0.413 52.463 52.037 0.021 0.000 0.970 35 A CB -0.085 18.926 19.000 0.018 0.000 1.497 35 A HN -0.126 8.037 8.150 0.021 0.000 0.376 36 G N 1.624 110.439 108.800 0.025 0.000 5.413 36 G HA2 -0.099 3.875 3.960 0.024 0.000 0.206 36 G HA3 -0.099 3.876 3.960 0.025 0.000 0.206 36 G C -1.484 173.434 174.900 0.031 0.000 0.794 36 G CA 0.243 45.359 45.100 0.026 0.000 0.751 36 G HN 0.152 8.458 8.290 0.027 0.000 0.334 37 D N -0.778 119.643 120.400 0.034 0.000 1.697 37 D HA -0.009 4.660 4.640 0.049 0.000 0.521 37 D C -1.299 175.032 176.300 0.052 0.000 1.190 37 D CA 1.143 55.169 54.000 0.043 0.000 1.081 37 D CB 0.620 41.442 40.800 0.037 0.000 2.624 37 D HN -0.210 8.180 8.370 0.032 0.000 0.313 38 E N 0.712 120.933 120.200 0.034 0.000 2.499 38 E HA 0.391 4.775 4.350 0.057 0.000 0.327 38 E C -2.578 174.030 176.600 0.014 0.000 0.929 38 E CA -2.341 54.080 56.400 0.035 0.000 0.788 38 E CB 1.871 31.581 29.700 0.016 0.000 1.452 38 E HN -0.071 8.304 8.360 0.025 0.000 0.387 39 P HA 0.094 4.526 4.420 0.020 0.000 0.267 39 P C -0.809 176.497 177.300 0.011 0.000 1.205 39 P CA -0.107 63.005 63.100 0.019 0.000 0.765 39 P CB 0.432 32.145 31.700 0.022 0.000 0.828 40 S N -0.162 115.546 115.700 0.013 0.000 3.388 40 S HA -0.383 4.100 4.470 0.022 0.000 0.569 40 S C -1.223 173.361 174.600 -0.028 0.000 0.676 40 S CA 0.993 59.198 58.200 0.009 0.000 1.373 40 S CB -0.086 63.122 63.200 0.014 0.000 1.106 40 S HN 0.288 8.610 8.310 0.020 0.000 0.833 41 T N 3.829 118.359 114.554 -0.040 0.000 2.908 41 T HA 0.286 4.511 4.350 -0.208 0.000 0.290 41 T C -1.349 173.225 174.700 -0.211 0.000 1.034 41 T CA -0.461 61.537 62.100 -0.170 0.000 1.010 41 T CB 3.296 72.037 68.868 -0.212 0.000 1.068 41 T HN -0.244 7.889 8.240 0.017 0.118 0.481 42 I N 2.758 123.060 120.570 -0.446 0.000 2.362 42 I HA 0.514 4.615 4.170 -0.445 -0.198 0.289 42 I C -1.035 174.393 176.117 -1.149 0.000 0.994 42 I CA -0.922 59.996 61.300 -0.636 0.000 1.158 42 I CB 2.478 40.124 38.000 -0.590 0.000 1.315 42 I HN 0.296 8.205 8.210 -0.501 0.000 0.451 43 F N 7.123 126.175 119.950 -1.497 0.000 2.385 43 F HA 0.302 4.362 4.527 -1.177 -0.239 0.336 43 F C -0.710 173.894 175.800 -1.994 0.000 1.100 43 F CA -1.448 55.580 58.000 -1.619 0.000 1.116 43 F CB 2.083 40.273 39.000 -1.351 0.000 1.166 43 F HN 0.029 7.660 8.300 -1.114 0.000 0.511 44 Y N 1.958 121.441 120.300 -1.362 0.000 2.388 44 Y HA 0.513 4.928 4.550 -0.634 -0.245 0.328 44 Y C -0.331 174.829 175.900 -1.234 0.000 0.963 44 Y CA -2.408 54.968 58.100 -1.206 0.000 1.240 44 Y CB 0.994 38.629 38.460 -1.375 0.000 1.118 44 Y HN -0.050 7.278 8.280 -1.586 0.000 0.484 45 K N 6.120 126.532 120.400 0.021 0.000 2.263 45 K HA 0.424 4.916 4.320 0.059 -0.137 0.282 45 K C 0.286 177.108 176.600 0.371 0.000 1.089 45 K CA -1.367 55.075 56.287 0.259 0.000 0.907 45 K CB 0.764 33.611 32.500 0.579 0.000 1.148 45 K HN 0.249 8.695 8.250 0.482 0.093 0.470 46 C N 8.422 127.996 119.300 0.456 0.000 2.674 46 C HA -0.205 4.740 4.460 0.444 -0.219 0.405 46 C C 0.401 175.566 174.990 0.292 0.000 1.285 46 C CA 0.268 59.566 59.018 0.467 0.000 1.845 46 C CB 1.866 29.942 27.740 0.561 0.000 2.689 46 C HN 1.068 9.549 8.230 0.573 0.092 0.643 47 T N 3.898 118.511 114.554 0.098 0.000 3.218 47 T HA 0.156 4.638 4.350 0.221 0.000 0.241 47 T C -0.873 173.900 174.700 0.122 0.000 0.929 47 T CA -0.364 61.759 62.100 0.039 0.000 0.979 47 T CB -1.177 67.550 68.868 -0.236 0.000 1.129 47 T HN 0.454 8.837 8.240 0.077 -0.096 0.559 48 K N 2.106 122.609 120.400 0.171 0.000 2.971 48 K HA 0.119 4.505 4.320 0.109 0.000 0.223 48 K C 0.217 176.903 176.600 0.143 0.000 1.864 48 K CA 1.079 57.445 56.287 0.132 0.000 1.245 48 K CB 1.098 33.663 32.500 0.109 0.000 2.182 48 K HN -0.252 8.053 8.250 0.225 0.080 0.504 49 C N -1.139 118.261 119.300 0.166 0.000 2.590 49 C HA 0.297 4.827 4.460 0.117 0.000 0.272 49 C C 1.029 176.134 174.990 0.192 0.000 1.338 49 C CA -0.230 58.881 59.018 0.154 0.000 1.746 49 C CB 2.387 30.213 27.740 0.143 0.000 2.020 49 C HN -0.279 8.063 8.230 0.187 0.000 0.531 50 G N 2.808 111.764 108.800 0.259 0.000 2.467 50 G HA2 -0.336 3.805 3.960 0.301 0.000 0.242 50 G HA3 -0.336 3.744 3.960 0.200 0.000 0.242 50 G C -1.547 173.560 174.900 0.346 0.000 1.127 50 G CA 0.414 45.675 45.100 0.270 0.000 0.924 50 G HN -0.278 8.183 8.290 0.285 0.000 0.499 51 H N -0.533 118.733 119.070 0.326 0.000 2.569 51 H HA 0.332 5.066 4.556 0.297 0.000 0.357 51 H C -2.102 173.553 175.328 0.546 0.000 1.153 51 H CA -1.790 54.489 56.048 0.385 0.000 1.193 51 H CB 3.097 33.074 29.762 0.358 0.000 1.602 51 H HN -0.469 8.120 8.280 0.515 0.000 0.523 52 T N 4.994 119.446 114.554 -0.169 0.000 2.912 52 T HA 0.596 4.820 4.350 -0.584 -0.225 0.299 52 T C -1.654 172.987 174.700 -0.099 0.000 1.052 52 T CA -1.927 60.054 62.100 -0.197 0.000 0.996 52 T CB 1.110 70.053 68.868 0.125 0.000 1.070 52 T HN -0.056 8.125 8.240 -0.099 0.000 0.465 53 W N 5.100 126.269 121.300 -0.219 0.000 3.778 53 W HA 0.575 5.135 4.660 -0.167 0.000 0.514 53 W C -2.136 174.038 176.519 -0.575 0.000 1.349 53 W CA -1.633 55.564 57.345 -0.247 0.000 0.858 53 W CB 1.093 30.464 29.460 -0.148 0.000 2.586 53 W HN -0.069 7.217 8.180 -1.489 0.000 0.675 54 R N -2.255 117.954 120.500 -0.485 0.000 2.771 54 R HA 0.577 4.152 4.340 -1.546 -0.163 0.274 54 R C -1.302 174.624 176.300 -0.624 0.000 0.987 54 R CA -1.231 54.239 56.100 -1.049 0.000 0.908 54 R CB 3.021 32.611 30.300 -1.183 0.000 1.213 54 R HN 0.037 8.308 8.270 0.001 0.000 0.468 55 S N 0.602 115.856 115.700 -0.743 0.000 3.006 55 S HA 0.172 4.620 4.470 -0.037 0.000 0.225 55 S C -1.144 172.997 174.600 -0.766 0.000 1.097 55 S CA -1.025 56.940 58.200 -0.390 0.000 1.260 55 S CB 1.123 64.168 63.200 -0.259 0.000 1.085 55 S HN 0.424 8.081 8.310 -0.925 0.097 0.568 56 Y N -3.072 117.177 120.300 -0.084 0.000 2.898 56 Y HA 0.174 4.678 4.550 -0.077 0.000 0.249 56 Y C -1.254 174.616 175.900 -0.050 0.000 1.108 56 Y CA -0.173 57.890 58.100 -0.062 0.000 1.184 56 Y CB 1.425 39.867 38.460 -0.030 0.000 1.245 56 Y HN 0.222 8.530 8.280 0.046 0.000 0.611 57 E N 0.000 120.210 120.200 0.017 0.000 2.725 57 E HA 0.000 4.372 4.350 0.037 0.000 0.291 57 E CA 0.000 56.407 56.400 0.012 0.000 0.976 57 E CB 0.000 29.707 29.700 0.012 0.000 0.812 57 E HN 0.000 8.319 8.360 -0.068 0.000 0.440