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 2nsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIEDFYTSET cPYKNDSQLA WDTcSGGTGN cGTVcCGQcF SFPVSQScAG DATA SEQUENCE MADSNDcPNA 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 D HA 0.000 4.592 4.640 -0.080 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.842 40.800 0.069 0.000 0.688 2 I N -0.876 119.649 120.570 -0.074 0.000 3.445 2 I HA 0.100 4.316 4.170 0.077 0.000 0.288 2 I C 0.716 176.949 176.117 0.193 0.000 1.198 2 I CA 0.810 62.098 61.300 -0.020 0.000 1.417 2 I CB 1.173 38.929 38.000 -0.406 0.000 1.205 2 I HN 0.067 8.187 8.210 -0.151 0.000 0.448 3 E N 2.490 122.730 120.200 0.067 0.000 2.171 3 E HA -0.458 3.968 4.350 0.126 0.000 0.197 3 E C 1.280 177.987 176.600 0.178 0.000 0.997 3 E CA 3.633 60.098 56.400 0.108 0.000 0.810 3 E CB -0.684 29.025 29.700 0.014 0.000 0.738 3 E HN 0.624 8.960 8.360 -0.039 0.000 0.467 4 D N -2.481 118.001 120.400 0.136 0.000 2.348 4 D HA -0.110 4.533 4.640 0.006 0.000 0.216 4 D C 0.337 176.591 176.300 -0.077 0.000 0.970 4 D CA 2.062 56.077 54.000 0.025 0.000 0.889 4 D CB -0.217 40.574 40.800 -0.015 0.000 0.912 4 D HN 0.234 8.670 8.370 0.137 0.015 0.524 5 F N -2.643 117.398 119.950 0.152 0.000 2.735 5 F HA 0.115 4.727 4.527 0.143 0.000 0.308 5 F C -1.563 174.423 175.800 0.310 0.000 1.112 5 F CA -0.825 57.290 58.000 0.192 0.000 1.235 5 F CB 1.473 40.576 39.000 0.173 0.000 1.027 5 F HN 0.060 8.391 8.300 0.428 0.226 0.528 6 Y N 3.197 123.652 120.300 0.257 0.000 2.359 6 Y HA 0.467 5.318 4.550 0.201 -0.181 0.330 6 Y C 0.515 176.450 175.900 0.058 0.000 1.143 6 Y CA -1.317 56.885 58.100 0.171 0.000 1.318 6 Y CB 1.357 39.903 38.460 0.143 0.000 1.234 6 Y HN -0.694 7.674 8.280 0.439 0.175 0.522 7 T N 7.104 121.468 114.554 -0.317 0.000 3.154 7 T HA 0.204 4.408 4.350 -0.244 0.000 0.381 7 T C 0.153 174.504 174.700 -0.581 0.000 1.368 7 T CA -1.531 60.366 62.100 -0.339 0.000 1.155 7 T CB -0.401 68.386 68.868 -0.136 0.000 1.120 7 T HN 0.993 8.936 8.240 -0.308 0.113 0.570 8 S N 5.597 120.900 115.700 -0.663 0.000 2.603 8 S HA -0.148 3.926 4.470 -0.659 0.000 0.229 8 S C 0.476 174.924 174.600 -0.254 0.000 0.972 8 S CA 1.616 59.502 58.200 -0.523 0.000 0.935 8 S CB -0.080 62.904 63.200 -0.361 0.000 0.769 8 S HN 0.585 8.562 8.310 -0.555 0.000 0.536 9 E N -0.932 119.143 120.200 -0.208 0.000 2.072 9 E HA -0.059 4.227 4.350 -0.107 0.000 0.190 9 E C 0.947 177.481 176.600 -0.111 0.000 0.982 9 E CA 2.084 58.409 56.400 -0.125 0.000 0.803 9 E CB 0.012 29.656 29.700 -0.093 0.000 0.755 9 E HN -0.105 8.038 8.360 -0.230 0.079 0.453 10 T N -2.941 111.539 114.554 -0.124 0.000 3.023 10 T HA 0.018 4.321 4.350 -0.078 0.000 0.249 10 T C 0.227 174.861 174.700 -0.109 0.000 1.050 10 T CA -0.032 62.011 62.100 -0.095 0.000 1.088 10 T CB 1.745 70.573 68.868 -0.066 0.000 0.946 10 T HN -0.644 7.504 8.240 -0.153 0.000 0.480 11 c N 4.978 123.481 118.600 -0.160 0.000 2.642 11 c HA 0.057 4.584 4.570 -0.072 0.000 0.420 11 c C -1.369 172.654 174.090 -0.110 0.000 1.349 11 c CA -1.772 54.484 56.329 -0.121 0.000 1.821 11 c CB -0.044 42.352 42.510 -0.191 0.000 2.637 11 c HN -0.030 7.963 8.230 -0.224 0.103 0.605 12 P HA -0.058 4.219 4.420 -0.239 0.000 0.241 12 P C -1.879 175.152 177.300 -0.449 0.000 1.191 12 P CA 0.414 63.303 63.100 -0.351 0.000 0.771 12 P CB -0.028 31.375 31.700 -0.495 0.000 0.929 13 Y N 0.001 120.329 120.300 0.048 0.000 2.364 13 Y HA 0.035 4.631 4.550 0.077 0.000 0.340 13 Y C -1.302 174.678 175.900 0.133 0.000 0.975 13 Y CA -0.910 57.255 58.100 0.108 0.000 1.089 13 Y CB 2.158 40.723 38.460 0.174 0.000 1.192 13 Y HN -0.794 7.505 8.280 0.142 0.066 0.454 14 K N 2.110 122.653 120.400 0.238 0.000 2.758 14 K HA 0.237 4.669 4.320 0.187 0.000 0.208 14 K C -0.667 176.055 176.600 0.204 0.000 1.091 14 K CA -0.967 55.426 56.287 0.177 0.000 1.059 14 K CB -0.922 31.617 32.500 0.065 0.000 0.801 14 K HN 0.355 8.730 8.250 0.209 0.000 0.470 15 N N -0.095 118.758 118.700 0.255 0.000 2.511 15 N HA 0.028 4.850 4.740 0.136 0.000 0.190 15 N C -0.875 174.727 175.510 0.153 0.000 1.037 15 N CA 0.794 53.946 53.050 0.171 0.000 0.895 15 N CB 1.800 40.373 38.487 0.142 0.000 1.149 15 N HN 0.181 8.700 8.380 0.333 0.061 0.437 16 D N -4.591 115.890 120.400 0.136 0.000 2.683 16 D HA 0.227 4.881 4.640 0.024 0.000 0.246 16 D C -1.100 174.930 176.300 -0.450 0.000 1.238 16 D CA -0.390 53.581 54.000 -0.049 0.000 0.759 16 D CB 2.485 43.251 40.800 -0.057 0.000 1.349 16 D HN -0.317 8.161 8.370 0.179 0.000 0.426 17 S N 1.546 116.718 115.700 -0.879 0.000 2.406 17 S HA -0.253 2.694 4.470 -2.538 0.000 0.228 17 S C 1.693 176.158 174.600 -0.225 0.000 1.020 17 S CA 2.651 60.135 58.200 -1.193 0.000 0.965 17 S CB 0.191 62.961 63.200 -0.718 0.000 0.798 17 S HN 0.554 8.532 8.310 -0.554 0.000 0.488 18 Q N 1.197 120.895 119.800 -0.169 0.000 2.224 18 Q HA -0.325 4.023 4.340 0.013 0.000 0.203 18 Q C 2.096 178.132 176.000 0.060 0.000 0.970 18 Q CA 2.776 58.568 55.803 -0.018 0.000 0.865 18 Q CB -0.085 28.615 28.738 -0.064 0.000 0.922 18 Q HN -0.483 7.918 8.270 -0.215 -0.260 0.445 19 L N 0.203 121.395 121.223 -0.053 0.000 1.961 19 L HA -0.264 4.014 4.340 -0.103 0.000 0.209 19 L C 1.181 177.900 176.870 -0.251 0.000 1.075 19 L CA 2.806 57.563 54.840 -0.139 0.000 0.749 19 L CB -0.365 41.607 42.059 -0.144 0.000 0.890 19 L HN -0.849 7.179 8.230 -0.108 0.137 0.433 20 A N -2.254 120.429 122.820 -0.229 0.000 1.978 20 A HA -0.342 3.515 4.320 -0.771 0.000 0.220 20 A C 1.698 179.433 177.584 0.252 0.000 1.170 20 A CA 3.215 55.170 52.037 -0.136 0.000 0.636 20 A CB -0.750 18.431 19.000 0.301 0.000 0.810 20 A HN -0.615 7.470 8.150 -0.108 0.000 0.448 21 W N -1.978 119.487 121.300 0.274 0.000 2.409 21 W HA -0.133 4.740 4.660 0.356 0.000 0.299 21 W C 1.785 178.306 176.519 0.004 0.000 1.203 21 W CA 2.193 59.660 57.345 0.203 0.000 1.298 21 W CB -0.131 29.294 29.460 -0.058 0.000 1.127 21 W HN 0.244 8.540 8.180 0.500 0.184 0.528 22 D N -1.426 119.053 120.400 0.130 0.000 2.351 22 D HA -0.123 4.518 4.640 0.001 0.000 0.216 22 D C 1.430 177.667 176.300 -0.105 0.000 0.968 22 D CA 2.991 56.990 54.000 -0.001 0.000 0.899 22 D CB -0.696 40.115 40.800 0.019 0.000 0.907 22 D HN 0.272 8.530 8.370 0.193 0.228 0.514 23 T N 1.143 115.627 114.554 -0.117 0.000 2.815 23 T HA -0.163 4.140 4.350 -0.078 0.000 0.244 23 T C 1.200 175.853 174.700 -0.078 0.000 1.040 23 T CA 4.878 66.924 62.100 -0.091 0.000 1.176 23 T CB 0.648 69.450 68.868 -0.110 0.000 0.880 23 T HN -0.902 7.164 8.240 -0.088 0.121 0.414 24 c N 2.616 121.186 118.600 -0.051 0.000 2.548 24 c HA -0.161 4.363 4.570 -0.034 0.026 0.284 24 c C 1.688 175.618 174.090 -0.266 0.000 1.252 24 c CA 2.543 58.826 56.329 -0.077 0.000 1.725 24 c CB -1.110 41.424 42.510 0.041 0.000 2.098 24 c HN -0.174 8.069 8.230 0.022 0.000 0.471 25 S N 1.714 117.075 115.700 -0.564 0.000 3.456 25 S HA -0.019 4.162 4.470 -0.610 -0.077 0.229 25 S C -0.211 173.975 174.600 -0.690 0.000 1.416 25 S CA -0.112 57.539 58.200 -0.914 0.000 1.197 25 S CB -1.791 60.110 63.200 -2.165 0.000 1.201 25 S HN -0.252 7.703 8.310 -0.591 0.000 0.479 26 G N -2.235 106.353 108.800 -0.355 0.000 3.274 26 G HA2 0.170 4.014 3.960 -0.194 0.000 0.250 26 G HA3 0.170 4.272 3.960 -0.157 -0.235 0.250 26 G C -0.353 174.468 174.900 -0.131 0.000 1.024 26 G CA -0.217 44.761 45.100 -0.204 0.000 0.840 26 G HN 0.042 8.076 8.290 -0.280 0.089 0.522 27 G N 0.248 108.964 108.800 -0.140 0.000 2.284 27 G HA2 -0.400 3.587 3.960 -0.094 0.000 0.230 27 G HA3 -0.400 3.520 3.960 -0.073 -0.004 0.230 27 G C -1.065 173.795 174.900 -0.066 0.000 1.021 27 G CA 0.443 45.488 45.100 -0.091 0.000 0.619 27 G HN -0.391 7.789 8.290 -0.183 0.000 0.510 28 T N -2.424 112.093 114.554 -0.061 0.000 2.693 28 T HA 0.164 4.495 4.350 -0.032 0.000 0.278 28 T C 0.207 174.889 174.700 -0.030 0.000 0.994 28 T CA -1.874 60.203 62.100 -0.037 0.000 1.033 28 T CB 3.261 72.114 68.868 -0.025 0.000 1.342 28 T HN -0.678 7.427 8.240 -0.073 0.092 0.538 29 G N 0.799 109.595 108.800 -0.008 0.000 2.728 29 G HA2 -0.281 3.693 3.960 0.023 0.000 0.269 29 G HA3 -0.281 3.688 3.960 0.016 0.000 0.269 29 G C -1.218 173.693 174.900 0.019 0.000 1.334 29 G CA 0.463 45.571 45.100 0.013 0.000 0.974 29 G HN 0.272 8.559 8.290 -0.005 0.000 0.550 30 N N 2.028 120.745 118.700 0.029 0.000 2.679 30 N HA 0.155 4.909 4.740 0.023 0.000 0.302 30 N C -0.457 175.066 175.510 0.021 0.000 1.941 30 N CA -0.902 52.168 53.050 0.034 0.000 0.875 30 N CB 0.416 38.940 38.487 0.062 0.000 1.278 30 N HN 0.217 8.617 8.380 0.033 0.000 0.490 31 c N -0.213 118.381 118.600 -0.011 0.000 2.657 31 c HA -0.043 4.545 4.570 -0.043 -0.043 0.404 31 c C -0.454 173.627 174.090 -0.016 0.000 1.291 31 c CA -0.522 55.785 56.329 -0.038 0.000 2.218 31 c CB -0.281 42.181 42.510 -0.079 0.000 2.687 31 c HN -0.143 8.076 8.230 -0.018 0.000 0.634 32 G N 2.371 111.161 108.800 -0.016 0.000 2.341 32 G HA2 -0.012 3.946 3.960 -0.004 0.000 0.293 32 G HA3 -0.012 3.957 3.960 0.015 0.000 0.293 32 G C -1.018 173.897 174.900 0.025 0.000 1.298 32 G CA -0.062 45.041 45.100 0.005 0.000 0.868 32 G HN -0.462 7.808 8.290 -0.034 0.000 0.540 33 T N 0.543 115.120 114.554 0.039 0.000 3.148 33 T HA 0.000 4.394 4.350 0.073 0.000 0.253 33 T C 0.967 175.718 174.700 0.084 0.000 1.134 33 T CA 1.569 63.707 62.100 0.064 0.000 1.051 33 T CB 0.150 69.052 68.868 0.057 0.000 0.959 33 T HN -0.011 8.248 8.240 0.031 0.000 0.525 34 V N 0.389 120.346 119.914 0.072 0.000 2.379 34 V HA -0.283 3.880 4.120 0.072 0.000 0.245 34 V C 1.677 177.836 176.094 0.109 0.000 1.044 34 V CA 3.015 65.360 62.300 0.076 0.000 1.036 34 V CB -0.510 31.346 31.823 0.055 0.000 0.664 34 V HN -0.166 7.998 8.190 0.056 0.059 0.453 35 c N -1.375 117.303 118.600 0.130 0.000 2.430 35 c HA -0.235 4.433 4.570 0.163 0.000 0.288 35 c C 1.680 175.958 174.090 0.312 0.000 1.448 35 c CA 1.693 58.144 56.329 0.203 0.000 1.784 35 c CB -2.936 39.710 42.510 0.225 0.000 1.776 35 c HN 0.203 8.496 8.230 0.104 0.000 0.547 36 C N 0.491 119.936 119.300 0.241 0.000 2.413 36 C HA -0.255 4.397 4.460 0.320 0.000 0.277 36 C C 1.528 176.697 174.990 0.299 0.000 1.228 36 C CA 2.058 61.242 59.018 0.277 0.000 1.731 36 C CB -0.854 27.015 27.740 0.215 0.000 2.042 36 C HN 0.056 8.276 8.230 0.172 0.113 0.468 37 G N -1.218 107.707 108.800 0.209 0.000 4.291 37 G HA2 0.204 4.517 3.960 0.206 0.000 0.304 37 G HA3 0.204 4.248 3.960 0.141 0.000 0.304 37 G C -1.221 173.746 174.900 0.111 0.000 1.264 37 G CA -0.005 45.196 45.100 0.169 0.000 1.039 37 G HN -0.362 8.029 8.290 0.169 0.000 0.578 38 Q N 0.087 119.950 119.800 0.105 0.000 2.619 38 Q HA 0.212 4.567 4.340 0.024 0.000 0.230 38 Q C 0.006 175.967 176.000 -0.064 0.000 0.871 38 Q CA 2.103 57.925 55.803 0.032 0.000 0.934 38 Q CB 2.141 30.910 28.738 0.052 0.000 1.183 38 Q HN -0.458 7.752 8.270 0.165 0.159 0.631 39 c N -2.820 115.666 118.600 -0.190 0.000 2.935 39 c HA 0.351 4.717 4.570 -0.339 0.000 0.308 39 c C -0.773 172.930 174.090 -0.645 0.000 1.263 39 c CA 0.232 56.234 56.329 -0.545 0.000 1.738 39 c CB 1.832 43.858 42.510 -0.806 0.000 2.237 39 c HN -0.649 7.524 8.230 -0.095 0.000 0.600 40 F N -3.143 116.971 119.950 0.274 0.000 2.790 40 F HA 0.805 5.768 4.527 0.326 -0.241 0.337 40 F C -1.594 174.344 175.800 0.231 0.000 1.163 40 F CA -2.634 55.537 58.000 0.285 0.000 0.997 40 F CB 3.639 42.811 39.000 0.287 0.000 1.437 40 F HN -0.763 7.597 8.300 0.101 0.000 0.512 41 S N -3.228 112.740 115.700 0.446 0.000 2.570 41 S HA 0.260 5.045 4.470 0.321 -0.123 0.270 41 S C -0.971 173.736 174.600 0.179 0.000 1.149 41 S CA -1.062 57.338 58.200 0.334 0.000 0.837 41 S CB 3.288 66.700 63.200 0.354 0.000 1.124 41 S HN -0.167 8.427 8.310 0.474 0.000 0.465 42 F N 3.523 123.489 119.950 0.027 0.000 2.626 42 F HA -0.072 4.541 4.527 -0.111 -0.153 0.354 42 F C -0.859 174.800 175.800 -0.234 0.000 1.168 42 F CA 0.921 58.872 58.000 -0.081 0.000 1.368 42 F CB -0.187 38.808 39.000 -0.009 0.000 1.092 42 F HN 0.377 8.946 8.300 0.449 0.000 0.612 43 P HA 0.070 3.612 4.420 -1.463 0.000 0.249 43 P C -0.072 176.702 177.300 -0.876 0.000 1.241 43 P CA 0.536 63.168 63.100 -0.779 0.000 0.781 43 P CB -0.007 31.428 31.700 -0.441 0.000 1.088 44 V N 2.135 121.654 119.914 -0.658 0.000 2.453 44 V HA -0.293 3.559 4.120 -0.446 0.000 0.247 44 V C 1.889 177.850 176.094 -0.222 0.000 1.048 44 V CA 3.246 65.281 62.300 -0.442 0.000 1.049 44 V CB -0.818 30.772 31.823 -0.388 0.000 0.672 44 V HN -0.111 7.478 8.190 -0.729 0.164 0.457 45 S N -1.043 114.608 115.700 -0.082 0.000 2.440 45 S HA -0.305 4.397 4.470 0.233 -0.092 0.240 45 S C 2.054 176.679 174.600 0.042 0.000 1.014 45 S CA 3.340 61.634 58.200 0.155 0.000 0.980 45 S CB -0.928 62.526 63.200 0.423 0.000 0.775 45 S HN 0.187 8.430 8.310 -0.051 0.037 0.499 46 Q N 0.945 120.524 119.800 -0.369 0.000 2.187 46 Q HA -0.105 4.248 4.340 0.021 0.000 0.199 46 Q C 1.769 177.693 176.000 -0.127 0.000 0.957 46 Q CA 2.292 57.921 55.803 -0.290 0.000 0.857 46 Q CB -0.224 28.080 28.738 -0.723 0.000 0.929 46 Q HN -0.509 7.113 8.270 -0.798 0.170 0.453 47 S N 1.113 116.745 115.700 -0.114 0.000 2.395 47 S HA -0.258 4.233 4.470 0.034 0.000 0.225 47 S C 1.781 176.466 174.600 0.141 0.000 1.027 47 S CA 2.837 61.085 58.200 0.080 0.000 0.965 47 S CB -0.034 63.223 63.200 0.096 0.000 0.812 47 S HN 0.240 8.290 8.310 -0.205 0.137 0.482 48 c N 2.486 121.144 118.600 0.096 0.000 2.413 48 c HA -0.162 4.034 4.570 -0.623 0.000 0.278 48 c C 0.738 174.728 174.090 -0.167 0.000 1.224 48 c CA 2.160 58.400 56.329 -0.149 0.000 1.732 48 c CB -1.600 40.960 42.510 0.083 0.000 2.050 48 c HN -0.070 8.220 8.230 0.100 0.000 0.463 49 A N -0.908 121.894 122.820 -0.030 0.000 2.239 49 A HA -0.088 4.209 4.320 -0.039 0.000 0.209 49 A C 0.247 177.807 177.584 -0.040 0.000 1.171 49 A CA 1.730 53.756 52.037 -0.018 0.000 0.768 49 A CB 0.251 19.281 19.000 0.050 0.000 0.790 49 A HN -0.577 7.591 8.150 0.030 0.000 0.478 50 G N -2.224 106.543 108.800 -0.056 0.000 2.497 50 G HA2 0.038 3.982 3.960 -0.027 0.000 0.210 50 G HA3 0.038 4.052 3.960 -0.019 -0.066 0.210 50 G C 0.733 175.588 174.900 -0.076 0.000 1.177 50 G CA 0.015 45.090 45.100 -0.041 0.000 0.822 50 G HN -0.401 7.701 8.290 -0.058 0.153 0.550 51 M N 0.718 120.233 119.600 -0.142 0.000 2.568 51 M HA 0.026 4.449 4.480 -0.095 0.000 0.226 51 M C -0.833 175.280 176.300 -0.312 0.000 1.148 51 M CA -0.142 55.035 55.300 -0.204 0.000 1.007 51 M CB 0.364 32.832 32.600 -0.219 0.000 1.651 51 M HN 0.462 8.528 8.290 -0.164 0.126 0.488 52 A N -1.849 120.821 122.820 -0.250 0.000 2.503 52 A HA 0.041 4.198 4.320 -0.273 0.000 0.263 52 A C -1.078 176.431 177.584 -0.126 0.000 1.360 52 A CA -0.527 51.384 52.037 -0.210 0.000 0.969 52 A CB -0.934 17.970 19.000 -0.161 0.000 1.000 52 A HN -0.618 7.318 8.150 -0.192 0.099 0.530 53 D N -3.381 116.951 120.400 -0.113 0.000 11.016 53 D HA -0.240 4.362 4.640 -0.064 0.000 0.364 53 D C -0.558 175.712 176.300 -0.051 0.000 3.104 53 D CA 1.366 55.323 54.000 -0.071 0.000 2.596 53 D CB -0.047 40.714 40.800 -0.064 0.000 1.138 53 D HN -0.312 7.868 8.370 -0.131 0.112 0.943 54 S N -0.416 115.262 115.700 -0.036 0.000 2.612 54 S HA -0.027 4.428 4.470 -0.025 0.000 0.193 54 S C 0.399 174.987 174.600 -0.021 0.000 0.898 54 S CA 0.912 59.097 58.200 -0.025 0.000 0.872 54 S CB 0.642 63.831 63.200 -0.018 0.000 0.843 54 S HN 0.300 8.590 8.310 -0.033 0.000 0.611 55 N N -1.327 117.362 118.700 -0.018 0.000 2.197 55 N HA 0.109 4.841 4.740 -0.014 0.000 0.201 55 N C -0.345 175.155 175.510 -0.016 0.000 1.148 55 N CA 0.776 53.817 53.050 -0.015 0.000 0.883 55 N CB 0.698 39.179 38.487 -0.011 0.000 1.012 55 N HN -0.105 8.264 8.380 -0.018 0.000 0.507 56 D N -0.494 119.893 120.400 -0.021 0.000 2.312 56 D HA -0.003 4.627 4.640 -0.017 0.000 0.211 56 D C -0.031 176.254 176.300 -0.024 0.000 0.964 56 D CA 0.990 54.977 54.000 -0.021 0.000 0.877 56 D CB 0.135 40.920 40.800 -0.025 0.000 0.924 56 D HN -0.031 8.326 8.370 -0.023 0.000 0.515 57 c N -1.031 117.552 118.600 -0.028 0.000 2.649 57 c HA 0.377 5.176 4.570 -0.034 -0.249 0.377 57 c C -0.433 173.645 174.090 -0.020 0.000 1.321 57 c CA -1.789 54.522 56.329 -0.030 0.000 2.368 57 c CB 0.445 42.933 42.510 -0.038 0.000 2.597 57 c HN -0.247 7.933 8.230 -0.029 0.033 0.678 58 P HA 0.043 4.458 4.420 -0.010 0.000 0.232 58 P C -1.873 175.422 177.300 -0.008 0.000 1.738 58 P CA -0.207 62.887 63.100 -0.010 0.000 0.948 58 P CB -1.986 29.709 31.700 -0.008 0.000 1.943 59 N N 1.071 119.766 118.700 -0.009 0.000 2.458 59 N HA 0.023 4.760 4.740 -0.005 0.000 0.271 59 N C 0.043 175.550 175.510 -0.005 0.000 1.210 59 N CA -1.382 51.664 53.050 -0.007 0.000 0.978 59 N CB 0.848 39.330 38.487 -0.008 0.000 1.206 59 N HN -0.154 8.139 8.380 -0.011 0.081 0.536 60 A N 0.000 122.818 122.820 -0.003 0.000 2.254 60 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 60 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 60 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 60 A HN 0.000 8.149 8.150 -0.002 0.000 0.486