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 2hug_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSQVFEYAEV DEIVEKRGKG KDVEYLVRWK DGGDCEWVKG VHVAEDVAKD DATA SEQUENCE YEDGLEY 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 3.712 3.960 -0.413 0.000 0.244 1 G C 0.000 174.702 174.900 -0.330 0.000 0.946 1 G CA 0.000 44.697 45.100 -0.671 0.000 0.502 2 S N -4.676 110.829 115.700 -0.326 0.000 1.491 2 S HA -0.047 4.473 4.470 -0.078 -0.097 0.162 2 S C -0.321 174.179 174.600 -0.167 0.000 0.631 2 S CA -0.212 57.895 58.200 -0.155 0.000 1.580 2 S CB 0.586 63.705 63.200 -0.134 0.000 0.891 2 S HN -0.287 7.714 8.310 -0.514 0.000 0.324 3 Q N 1.719 121.360 119.800 -0.264 0.000 2.261 3 Q HA 0.112 4.186 4.340 -0.443 0.000 0.252 3 Q C -0.667 175.074 176.000 -0.432 0.000 0.915 3 Q CA -0.280 55.263 55.803 -0.434 0.000 0.915 3 Q CB 1.070 29.543 28.738 -0.443 0.000 1.204 3 Q HN -0.292 7.779 8.270 -0.332 0.000 0.421 4 V N 5.143 124.630 119.914 -0.711 0.000 3.067 4 V HA 0.042 4.110 4.120 -0.087 0.000 0.388 4 V C -2.089 173.884 176.094 -0.202 0.000 1.330 4 V CA -0.881 61.231 62.300 -0.312 0.000 1.501 4 V CB -2.816 28.971 31.823 -0.061 0.000 1.382 4 V HN 0.463 8.078 8.190 -0.958 0.000 0.532 5 F N -4.361 115.696 119.950 0.178 0.000 2.822 5 F HA 0.208 4.929 4.527 0.123 -0.120 0.323 5 F C -1.933 173.901 175.800 0.057 0.000 1.133 5 F CA -0.934 57.166 58.000 0.168 0.000 0.941 5 F CB 1.665 40.853 39.000 0.313 0.000 1.263 5 F HN -0.635 7.365 8.300 -0.344 0.093 0.451 6 E N -0.481 119.777 120.200 0.098 0.000 2.293 6 E HA 0.262 4.459 4.350 -0.255 0.000 0.270 6 E C -1.865 174.214 176.600 -0.867 0.000 0.879 6 E CA -1.871 54.343 56.400 -0.309 0.000 0.756 6 E CB 3.273 32.825 29.700 -0.247 0.000 1.208 6 E HN 0.061 8.502 8.360 0.135 0.000 0.428 7 Y N -0.041 119.743 120.300 -0.860 0.000 2.365 7 Y HA 0.071 3.640 4.550 -1.635 0.000 0.340 7 Y C -0.721 175.008 175.900 -0.286 0.000 1.016 7 Y CA -1.641 55.915 58.100 -0.907 0.000 1.196 7 Y CB 0.075 38.304 38.460 -0.384 0.000 1.167 7 Y HN 0.031 7.635 8.280 -1.127 0.000 0.509 8 A N 6.689 129.493 122.820 -0.027 0.000 3.264 8 A HA 0.178 4.490 4.320 -0.012 0.000 0.299 8 A C -1.728 175.931 177.584 0.125 0.000 1.272 8 A CA -1.003 51.052 52.037 0.029 0.000 1.030 8 A CB -0.703 18.293 19.000 -0.006 0.000 1.102 8 A HN 0.465 8.617 8.150 0.002 0.000 0.615 9 E N -0.798 119.531 120.200 0.215 0.000 2.285 9 E HA 0.011 4.446 4.350 0.141 0.000 0.254 9 E C -1.488 175.216 176.600 0.173 0.000 1.011 9 E CA -2.214 54.297 56.400 0.185 0.000 0.873 9 E CB 1.132 30.952 29.700 0.200 0.000 1.229 9 E HN -0.846 7.645 8.360 0.326 0.064 0.422 10 V N -2.289 117.732 119.914 0.178 0.000 3.431 10 V HA -0.002 4.232 4.120 0.190 0.000 0.253 10 V C -0.865 175.326 176.094 0.162 0.000 1.184 10 V CA 2.423 64.850 62.300 0.212 0.000 1.104 10 V CB 1.061 33.116 31.823 0.387 0.000 0.799 10 V HN 0.420 8.715 8.190 0.175 0.000 0.462 11 D N -6.269 114.211 120.400 0.134 0.000 1.927 11 D HA 0.010 4.689 4.640 0.064 0.000 0.390 11 D C -1.551 174.777 176.300 0.047 0.000 1.045 11 D CA 0.421 54.469 54.000 0.080 0.000 0.947 11 D CB 2.205 43.051 40.800 0.077 0.000 1.818 11 D HN -0.355 8.103 8.370 0.147 0.000 0.543 12 E N -2.644 117.598 120.200 0.070 0.000 2.430 12 E HA 0.093 4.449 4.350 0.010 0.000 0.279 12 E C -2.297 174.362 176.600 0.100 0.000 1.003 12 E CA -1.075 55.355 56.400 0.051 0.000 0.801 12 E CB 3.393 33.117 29.700 0.040 0.000 1.313 12 E HN -0.483 7.939 8.360 0.103 0.000 0.459 13 I N -3.495 117.137 120.570 0.104 0.000 3.580 13 I HA 0.547 4.900 4.170 0.185 -0.072 0.296 13 I C -1.431 174.735 176.117 0.081 0.000 1.146 13 I CA -2.072 59.325 61.300 0.162 0.000 1.051 13 I CB 2.916 41.121 38.000 0.342 0.000 1.364 13 I HN 0.179 8.427 8.210 0.063 0.000 0.482 14 V N -1.575 118.361 119.914 0.038 0.000 3.339 14 V HA 0.031 4.140 4.120 -0.017 0.000 0.201 14 V C -0.528 175.483 176.094 -0.139 0.000 1.489 14 V CA 0.833 63.127 62.300 -0.009 0.000 1.228 14 V CB 2.804 34.677 31.823 0.083 0.000 1.152 14 V HN 0.009 8.222 8.190 0.038 0.000 0.519 15 E N 1.068 121.143 120.200 -0.208 0.000 2.242 15 E HA 0.147 4.304 4.350 -0.322 0.000 0.275 15 E C -1.663 174.433 176.600 -0.840 0.000 1.002 15 E CA -0.822 55.350 56.400 -0.380 0.000 0.841 15 E CB 1.130 30.640 29.700 -0.316 0.000 1.109 15 E HN -0.213 8.093 8.360 -0.089 0.000 0.394 16 K N 0.707 120.616 120.400 -0.818 0.000 2.832 16 K HA 0.258 3.599 4.320 -1.632 0.000 0.243 16 K C -1.738 174.446 176.600 -0.694 0.000 1.117 16 K CA -0.258 55.326 56.287 -1.170 0.000 1.068 16 K CB 0.068 31.822 32.500 -1.243 0.000 1.286 16 K HN 0.282 8.203 8.250 -0.549 0.000 0.553 17 R N 4.459 124.776 120.500 -0.305 0.000 2.985 17 R HA 0.130 4.426 4.340 -0.074 0.000 0.259 17 R C -2.145 174.215 176.300 0.100 0.000 1.815 17 R CA -0.312 55.734 56.100 -0.090 0.000 1.278 17 R CB 0.861 31.093 30.300 -0.113 0.000 1.403 17 R HN -0.137 8.015 8.270 -0.196 0.000 0.534 18 G N 4.199 113.178 108.800 0.297 0.000 3.000 18 G HA2 0.214 4.260 3.960 0.145 0.000 0.170 18 G HA3 0.214 4.402 3.960 0.236 -0.086 0.170 18 G C -2.100 172.938 174.900 0.229 0.000 1.160 18 G CA 0.376 45.616 45.100 0.234 0.000 0.945 18 G HN -0.312 8.295 8.290 0.528 0.000 0.593 19 K N -0.056 120.439 120.400 0.158 0.000 4.055 19 K HA 0.237 4.599 4.320 0.070 0.000 0.274 19 K C 1.062 177.675 176.600 0.021 0.000 0.996 19 K CA -1.043 55.285 56.287 0.069 0.000 1.764 19 K CB 1.998 34.510 32.500 0.020 0.000 3.206 19 K HN -0.353 7.975 8.250 0.152 0.013 0.889 20 G N -1.987 106.746 108.800 -0.112 0.000 2.490 20 G HA2 -0.022 3.815 3.960 -0.205 0.000 0.211 20 G HA3 -0.022 3.601 3.960 -0.563 0.000 0.211 20 G C 0.443 175.267 174.900 -0.127 0.000 1.159 20 G CA 1.350 46.282 45.100 -0.279 0.000 0.819 20 G HN 0.401 8.624 8.290 -0.113 0.000 0.539 21 K N -3.606 116.744 120.400 -0.082 0.000 2.582 21 K HA 0.134 4.421 4.320 -0.055 0.000 0.204 21 K C -1.458 175.182 176.600 0.066 0.000 1.221 21 K CA -0.142 56.117 56.287 -0.046 0.000 1.048 21 K CB 1.077 33.497 32.500 -0.133 0.000 1.011 21 K HN -0.448 7.753 8.250 -0.082 0.000 0.597 22 D N -1.228 119.221 120.400 0.081 0.000 2.319 22 D HA -0.079 4.714 4.640 0.140 -0.069 0.230 22 D C -0.695 175.675 176.300 0.116 0.000 1.094 22 D CA -0.194 53.869 54.000 0.104 0.000 0.856 22 D CB -0.264 40.573 40.800 0.062 0.000 0.915 22 D HN -0.031 8.445 8.370 0.047 -0.078 0.517 23 V N -2.544 117.464 119.914 0.157 0.000 2.686 23 V HA -0.091 4.134 4.120 0.175 0.000 0.295 23 V C -1.086 175.142 176.094 0.224 0.000 1.057 23 V CA -0.992 61.443 62.300 0.226 0.000 1.012 23 V CB 1.423 33.493 31.823 0.412 0.000 1.006 23 V HN -0.683 7.496 8.190 0.141 0.096 0.477 24 E N 6.868 127.172 120.200 0.174 0.000 2.173 24 E HA 0.210 4.785 4.350 0.165 -0.125 0.249 24 E C -1.500 175.185 176.600 0.141 0.000 0.923 24 E CA -1.346 55.127 56.400 0.121 0.000 0.754 24 E CB -0.459 29.220 29.700 -0.035 0.000 1.177 24 E HN 0.287 8.717 8.360 0.116 0.000 0.430 25 Y N 2.713 123.044 120.300 0.050 0.000 2.421 25 Y HA 0.288 5.140 4.550 0.037 -0.280 0.366 25 Y C -0.379 175.628 175.900 0.179 0.000 1.360 25 Y CA -0.928 57.224 58.100 0.087 0.000 1.663 25 Y CB 2.392 40.934 38.460 0.136 0.000 1.677 25 Y HN -0.070 8.486 8.280 0.459 0.000 0.584 26 L N -2.792 118.648 121.223 0.362 0.000 2.309 26 L HA 0.694 5.401 4.340 0.428 -0.109 0.261 26 L C -1.583 175.432 176.870 0.241 0.000 1.021 26 L CA -1.757 53.294 54.840 0.351 0.000 0.823 26 L CB 4.554 46.818 42.059 0.343 0.000 1.366 26 L HN 0.206 8.651 8.230 0.359 0.000 0.423 27 V N -1.549 118.459 119.914 0.156 0.000 2.488 27 V HA 0.737 5.223 4.120 0.152 -0.274 0.293 27 V C -0.980 175.180 176.094 0.110 0.000 1.027 27 V CA -2.461 59.914 62.300 0.125 0.000 0.862 27 V CB 2.819 34.693 31.823 0.084 0.000 1.008 27 V HN 1.190 9.342 8.190 0.121 0.110 0.428 28 R N 8.098 128.673 120.500 0.125 0.000 3.710 28 R HA 0.028 4.439 4.340 0.119 0.000 0.201 28 R C -0.895 175.532 176.300 0.211 0.000 1.641 28 R CA -1.422 54.757 56.100 0.131 0.000 1.390 28 R CB -1.948 28.404 30.300 0.087 0.000 1.341 28 R HN 0.430 8.662 8.270 0.122 0.111 0.728 29 W N 6.386 127.696 121.300 0.016 0.000 2.694 29 W HA -0.313 4.364 4.660 0.027 0.000 0.416 29 W C 0.318 176.845 176.519 0.012 0.000 0.965 29 W CA -0.377 56.978 57.345 0.017 0.000 1.074 29 W CB -0.828 28.637 29.460 0.008 0.000 1.138 29 W HN 0.034 8.347 8.180 0.303 0.049 0.613 30 K N 3.489 124.022 120.400 0.222 0.000 2.206 30 K HA -0.446 3.909 4.320 0.058 0.000 0.211 30 K C -0.553 176.003 176.600 -0.074 0.000 1.047 30 K CA 2.421 58.745 56.287 0.062 0.000 0.933 30 K CB -0.108 32.434 32.500 0.071 0.000 0.721 30 K HN 0.073 8.497 8.250 0.291 0.000 0.471 31 D N -5.590 114.648 120.400 -0.270 0.000 2.943 31 D HA 0.112 4.595 4.640 -0.262 0.000 0.347 31 D C -1.275 174.601 176.300 -0.706 0.000 1.305 31 D CA -0.669 53.072 54.000 -0.432 0.000 0.870 31 D CB 0.469 41.004 40.800 -0.441 0.000 1.081 31 D HN -0.334 7.808 8.370 -0.325 0.032 0.492 32 G N -0.933 107.651 108.800 -0.360 0.000 2.788 32 G HA2 0.159 3.901 3.960 -0.363 0.000 0.293 32 G HA3 0.159 4.145 3.960 0.044 0.000 0.293 32 G C -1.278 173.609 174.900 -0.023 0.000 1.392 32 G CA 0.160 45.139 45.100 -0.203 0.000 0.810 32 G HN -0.218 7.913 8.290 -0.178 0.052 0.508 33 G N -3.451 105.379 108.800 0.048 0.000 2.944 33 G HA2 0.099 4.066 3.960 0.011 0.000 0.223 33 G HA3 0.099 4.071 3.960 0.020 0.000 0.223 33 G C -1.382 173.550 174.900 0.054 0.000 1.071 33 G CA 0.190 45.310 45.100 0.033 0.000 0.806 33 G HN 0.063 8.416 8.290 0.106 0.000 0.538 34 D N -0.732 119.728 120.400 0.100 0.000 2.477 34 D HA 0.198 4.852 4.640 0.022 0.000 0.234 34 D C -1.578 174.762 176.300 0.067 0.000 1.048 34 D CA -1.142 52.892 54.000 0.056 0.000 0.959 34 D CB 2.495 43.314 40.800 0.030 0.000 1.408 34 D HN -0.669 7.804 8.370 0.171 0.000 0.496 35 C N 1.319 120.611 119.300 -0.012 0.000 2.301 35 C HA 0.419 5.097 4.460 0.034 -0.198 0.323 35 C C -0.764 174.134 174.990 -0.153 0.000 1.265 35 C CA -1.604 57.395 59.018 -0.032 0.000 1.503 35 C CB 2.000 29.725 27.740 -0.025 0.000 2.195 35 C HN 0.274 8.474 8.230 -0.050 0.000 0.477 36 E N 3.624 123.746 120.200 -0.130 0.000 2.232 36 E HA 0.317 4.443 4.350 -0.374 0.000 0.264 36 E C -1.074 175.483 176.600 -0.072 0.000 0.973 36 E CA -1.933 54.344 56.400 -0.204 0.000 0.849 36 E CB 3.734 33.342 29.700 -0.153 0.000 1.198 36 E HN 0.067 8.389 8.360 -0.063 0.000 0.407 37 W N -0.564 120.734 121.300 -0.004 0.000 2.313 37 W HA 0.139 4.930 4.660 0.031 -0.113 0.328 37 W C 0.261 176.792 176.519 0.020 0.000 1.197 37 W CA -1.177 56.177 57.345 0.015 0.000 1.235 37 W CB 0.667 30.134 29.460 0.011 0.000 1.158 37 W HN 0.160 8.300 8.180 -0.068 0.000 0.578 38 V N 1.979 122.078 119.914 0.308 0.000 3.036 38 V HA 0.086 4.290 4.120 0.139 0.000 0.308 38 V C -0.754 175.439 176.094 0.164 0.000 1.070 38 V CA -1.855 60.562 62.300 0.194 0.000 1.056 38 V CB 1.596 33.542 31.823 0.205 0.000 1.084 38 V HN 0.899 9.163 8.190 0.360 0.142 0.471 39 K N 3.365 123.841 120.400 0.128 0.000 2.292 39 K HA -0.004 4.378 4.320 0.105 0.000 0.290 39 K C 0.265 176.941 176.600 0.127 0.000 1.083 39 K CA 0.087 56.447 56.287 0.121 0.000 0.918 39 K CB -0.147 32.434 32.500 0.135 0.000 1.089 39 K HN 0.318 8.634 8.250 0.110 0.000 0.473 40 G N 4.354 113.208 108.800 0.090 0.000 3.678 40 G HA2 0.222 4.386 3.960 0.119 0.000 0.287 40 G HA3 0.222 4.229 3.960 0.063 -0.009 0.287 40 G C -0.872 174.061 174.900 0.055 0.000 1.280 40 G CA -0.018 45.133 45.100 0.085 0.000 1.118 40 G HN 0.135 8.465 8.290 0.066 0.000 0.563 41 V N -3.033 116.913 119.914 0.053 0.000 3.528 41 V HA -0.028 4.145 4.120 -0.003 -0.056 0.294 41 V C -0.092 175.981 176.094 -0.035 0.000 1.404 41 V CA -1.066 61.232 62.300 -0.004 0.000 1.065 41 V CB 0.391 32.190 31.823 -0.040 0.000 0.904 41 V HN -0.657 7.488 8.190 0.085 0.097 0.435 42 H N 4.060 123.128 119.070 -0.004 0.000 3.198 42 H HA -0.080 4.465 4.556 -0.019 0.000 0.255 42 H C -0.859 174.453 175.328 -0.027 0.000 1.729 42 H CA 0.125 56.162 56.048 -0.018 0.000 1.495 42 H CB -1.749 27.999 29.762 -0.023 0.000 1.807 42 H HN -0.374 7.918 8.280 0.178 0.094 0.554 43 V N 3.754 123.676 119.914 0.013 0.000 2.358 43 V HA -0.297 4.017 4.120 0.011 -0.188 0.234 43 V C -0.641 175.454 176.094 0.001 0.000 1.239 43 V CA 0.526 62.827 62.300 0.002 0.000 1.343 43 V CB -0.684 31.125 31.823 -0.024 0.000 1.377 43 V HN 0.066 8.177 8.190 -0.056 0.046 0.487 44 A N 9.841 132.658 122.820 -0.004 0.000 3.105 44 A HA 0.260 4.554 4.320 -0.043 0.000 0.272 44 A C -0.269 177.258 177.584 -0.095 0.000 1.466 44 A CA -1.313 50.688 52.037 -0.060 0.000 1.101 44 A CB -1.595 17.337 19.000 -0.114 0.000 1.065 44 A HN 0.563 8.687 8.150 0.011 0.032 0.643 45 E N 1.561 121.728 120.200 -0.055 0.000 2.233 45 E HA -0.503 3.823 4.350 -0.040 0.000 0.199 45 E C 0.745 177.306 176.600 -0.066 0.000 1.004 45 E CA 3.810 60.182 56.400 -0.047 0.000 0.819 45 E CB -0.141 29.543 29.700 -0.025 0.000 0.738 45 E HN -0.422 7.817 8.360 -0.036 0.099 0.478 46 D N -2.506 117.845 120.400 -0.082 0.000 2.137 46 D HA -0.162 4.440 4.640 -0.062 0.000 0.202 46 D C 1.743 177.955 176.300 -0.148 0.000 0.970 46 D CA 3.123 57.070 54.000 -0.087 0.000 0.837 46 D CB -0.057 40.699 40.800 -0.073 0.000 0.981 46 D HN 0.149 8.434 8.370 -0.076 0.040 0.475 47 V N 1.075 120.833 119.914 -0.260 0.000 2.295 47 V HA -0.407 3.423 4.120 -0.483 0.000 0.246 47 V C 1.769 177.485 176.094 -0.630 0.000 1.049 47 V CA 2.996 64.949 62.300 -0.579 0.000 1.024 47 V CB -0.542 30.821 31.823 -0.767 0.000 0.648 47 V HN -0.242 7.721 8.190 -0.218 0.097 0.447 48 A N -1.127 121.487 122.820 -0.345 0.000 1.855 48 A HA -0.323 3.960 4.320 -0.062 0.000 0.215 48 A C 1.406 178.986 177.584 -0.006 0.000 1.191 48 A CA 3.383 55.350 52.037 -0.116 0.000 0.613 48 A CB -0.646 18.316 19.000 -0.063 0.000 0.829 48 A HN 0.384 8.360 8.150 -0.291 0.000 0.442 49 K N -1.940 118.447 120.400 -0.022 0.000 2.147 49 K HA -0.292 4.050 4.320 0.036 0.000 0.205 49 K C 1.279 177.900 176.600 0.036 0.000 1.049 49 K CA 2.593 58.889 56.287 0.016 0.000 0.936 49 K CB -0.111 32.391 32.500 0.003 0.000 0.722 49 K HN 0.058 8.143 8.250 -0.055 0.133 0.446 50 D N -2.666 117.747 120.400 0.020 0.000 2.354 50 D HA -0.076 4.630 4.640 0.036 -0.044 0.209 50 D C 1.916 178.326 176.300 0.183 0.000 1.015 50 D CA 1.655 55.690 54.000 0.057 0.000 0.867 50 D CB 0.646 41.459 40.800 0.021 0.000 0.933 50 D HN -0.186 7.963 8.370 -0.029 0.204 0.520 51 Y N 0.349 120.626 120.300 -0.039 0.000 2.163 51 Y HA -0.172 4.346 4.550 -0.054 0.000 0.288 51 Y C 1.870 177.739 175.900 -0.051 0.000 1.112 51 Y CA 1.557 59.623 58.100 -0.056 0.000 1.104 51 Y CB 0.364 38.774 38.460 -0.084 0.000 1.016 51 Y HN -0.530 7.584 8.280 0.168 0.267 0.497 52 E N -1.873 118.405 120.200 0.130 0.000 2.075 52 E HA -0.218 4.222 4.350 0.011 -0.084 0.190 52 E C 2.087 178.724 176.600 0.062 0.000 0.969 52 E CA 2.777 59.205 56.400 0.047 0.000 0.815 52 E CB -0.207 29.505 29.700 0.020 0.000 0.776 52 E HN 0.080 8.536 8.360 0.159 0.000 0.457 53 D N -0.762 119.687 120.400 0.083 0.000 2.289 53 D HA -0.055 4.652 4.640 0.112 0.000 0.207 53 D C 1.117 177.504 176.300 0.145 0.000 0.966 53 D CA 3.294 57.364 54.000 0.117 0.000 0.868 53 D CB 0.357 41.228 40.800 0.120 0.000 0.943 53 D HN -0.829 7.589 8.370 0.081 0.000 0.514 54 G N -2.001 106.856 108.800 0.095 0.000 2.402 54 G HA2 -0.162 3.806 3.960 0.014 0.000 0.216 54 G HA3 -0.162 3.979 3.960 0.053 -0.149 0.216 54 G C 0.934 175.873 174.900 0.064 0.000 1.162 54 G CA 1.379 46.513 45.100 0.057 0.000 0.777 54 G HN -0.008 8.238 8.290 0.095 0.101 0.539 55 L N -0.320 120.940 121.223 0.061 0.000 2.034 55 L HA -0.003 4.360 4.340 0.037 0.000 0.203 55 L C 1.912 178.825 176.870 0.072 0.000 1.074 55 L CA 1.883 56.750 54.840 0.045 0.000 0.748 55 L CB -0.397 41.667 42.059 0.010 0.000 0.905 55 L HN -0.798 7.468 8.230 0.060 0.000 0.439 56 E N -2.169 118.073 120.200 0.069 0.000 2.261 56 E HA 0.084 4.467 4.350 0.054 0.000 0.308 56 E C -0.560 176.100 176.600 0.099 0.000 1.400 56 E CA -1.626 54.812 56.400 0.063 0.000 1.542 56 E CB -2.561 27.157 29.700 0.030 0.000 1.369 56 E HN -0.552 7.842 8.360 0.057 0.000 0.493 57 Y N 0.000 120.301 120.300 0.002 0.000 2.660 57 Y HA 0.000 4.582 4.550 0.004 -0.030 0.201 57 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 57 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 57 Y HN 0.000 8.345 8.280 0.217 0.065 0.758