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 2bus_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAQVDcAEFK DPKVYcTRES NPHcGSNGET YGNKcAFcKA VMKSGGKINL DATA SEQUENCE KHRGKc 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 3 A N 0.299 123.107 122.820 -0.019 0.000 2.770 3 A HA -0.121 4.185 4.320 -0.024 0.000 0.674 3 A C -1.277 176.289 177.584 -0.030 0.000 0.315 3 A CA 0.158 52.180 52.037 -0.024 0.000 0.133 3 A CB -0.103 18.883 19.000 -0.022 0.000 3.903 3 A HN -0.124 8.015 8.150 -0.018 0.000 0.543 4 Q N -0.243 119.535 119.800 -0.037 0.000 2.892 4 Q HA 0.226 4.539 4.340 -0.046 0.000 0.307 4 Q C -0.966 174.997 176.000 -0.061 0.000 1.039 4 Q CA -1.269 54.506 55.803 -0.046 0.000 0.792 4 Q CB 1.160 29.872 28.738 -0.043 0.000 1.504 4 Q HN -0.019 8.229 8.270 -0.037 0.000 0.487 5 V N 2.631 122.498 119.914 -0.077 0.000 2.364 5 V HA -0.076 3.975 4.120 -0.116 0.000 0.252 5 V C -0.639 175.385 176.094 -0.118 0.000 1.075 5 V CA 0.100 62.333 62.300 -0.112 0.000 1.033 5 V CB -0.679 31.063 31.823 -0.134 0.000 1.116 5 V HN 0.249 8.395 8.190 -0.074 0.000 0.488 6 D N 5.882 126.205 120.400 -0.128 0.000 2.253 6 D HA 0.239 4.824 4.640 -0.091 0.000 0.249 6 D C 0.316 176.488 176.300 -0.212 0.000 1.049 6 D CA -0.321 53.605 54.000 -0.123 0.000 0.929 6 D CB 2.934 43.683 40.800 -0.085 0.000 1.176 6 D HN -0.384 7.913 8.370 -0.122 0.000 0.437 7 c N 0.738 119.240 118.600 -0.164 0.000 3.047 7 c HA 0.041 4.376 4.570 -0.392 0.000 0.286 7 c C 1.750 175.793 174.090 -0.078 0.000 1.337 7 c CA 1.253 57.465 56.329 -0.195 0.000 1.696 7 c CB -0.013 42.440 42.510 -0.095 0.000 2.160 7 c HN 0.527 8.693 8.230 -0.105 0.000 0.545 8 A N 0.210 123.032 122.820 0.002 0.000 2.009 8 A HA -0.376 4.014 4.320 0.116 0.000 0.222 8 A C 1.736 179.383 177.584 0.104 0.000 1.175 8 A CA 3.193 55.271 52.037 0.068 0.000 0.651 8 A CB -0.752 18.262 19.000 0.023 0.000 0.815 8 A HN 0.363 8.497 8.150 -0.026 0.000 0.459 9 E N -0.624 119.605 120.200 0.049 0.000 2.233 9 E HA -0.232 4.153 4.350 0.058 0.000 0.199 9 E C 0.915 177.618 176.600 0.173 0.000 1.004 9 E CA 2.792 59.232 56.400 0.067 0.000 0.819 9 E CB -0.477 29.224 29.700 0.002 0.000 0.738 9 E HN 0.486 8.831 8.360 -0.008 0.010 0.478 10 F N -5.766 114.190 119.950 0.011 0.000 2.660 10 F HA 0.341 4.877 4.527 0.014 0.000 0.297 10 F C -0.655 175.154 175.800 0.015 0.000 1.132 10 F CA -3.849 54.160 58.000 0.015 0.000 1.372 10 F CB -1.063 37.950 39.000 0.022 0.000 1.003 10 F HN -0.701 7.797 8.300 0.330 0.000 0.524 11 K N 2.026 122.564 120.400 0.229 0.000 2.911 11 K HA 0.054 4.369 4.320 -0.009 0.000 0.239 11 K C 0.118 176.735 176.600 0.029 0.000 1.090 11 K CA -0.719 55.614 56.287 0.077 0.000 1.225 11 K CB -1.052 31.509 32.500 0.102 0.000 1.087 11 K HN -0.209 8.131 8.250 0.244 0.056 0.464 12 D N -0.020 120.394 120.400 0.024 0.000 2.103 12 D HA -0.227 4.426 4.640 0.022 0.000 0.190 12 D C -0.463 175.833 176.300 -0.006 0.000 0.997 12 D CA 3.074 57.081 54.000 0.013 0.000 0.833 12 D CB -0.578 40.233 40.800 0.019 0.000 0.961 12 D HN 0.214 8.527 8.370 0.038 0.080 0.447 13 P HA 0.218 4.515 4.420 -0.080 0.075 0.204 13 P C -1.312 175.949 177.300 -0.065 0.000 1.144 13 P CA -0.048 63.013 63.100 -0.064 0.000 0.901 13 P CB 1.162 32.809 31.700 -0.087 0.000 0.746 14 K N -1.137 119.236 120.400 -0.045 0.000 3.069 14 K HA -0.221 4.096 4.320 -0.006 0.000 0.267 14 K C -1.745 174.828 176.600 -0.046 0.000 1.082 14 K CA 0.786 57.058 56.287 -0.026 0.000 0.782 14 K CB -1.186 31.310 32.500 -0.006 0.000 1.230 14 K HN 0.256 8.487 8.250 -0.032 0.000 0.488 15 V N -2.352 117.499 119.914 -0.105 0.000 2.567 15 V HA 0.123 4.211 4.120 -0.053 0.000 0.298 15 V C -1.658 174.379 176.094 -0.095 0.000 1.047 15 V CA -1.661 60.551 62.300 -0.146 0.000 0.880 15 V CB 1.444 33.008 31.823 -0.431 0.000 1.009 15 V HN -0.536 7.552 8.190 -0.127 0.026 0.429 16 Y N 7.445 127.680 120.300 -0.108 0.000 2.442 16 Y HA -0.095 4.414 4.550 -0.067 0.000 0.330 16 Y C -0.163 175.702 175.900 -0.059 0.000 1.129 16 Y CA 0.741 58.800 58.100 -0.068 0.000 1.365 16 Y CB 0.871 39.311 38.460 -0.035 0.000 1.233 16 Y HN -0.093 8.286 8.280 0.165 0.000 0.529 17 c N 7.854 126.122 118.600 -0.552 0.000 2.382 17 c HA 0.173 4.647 4.570 -0.160 0.000 0.363 17 c C -0.130 173.740 174.090 -0.367 0.000 1.213 17 c CA -0.589 55.530 56.329 -0.350 0.000 2.363 17 c CB 1.264 43.608 42.510 -0.275 0.000 2.397 17 c HN 0.126 7.872 8.230 -0.808 0.000 0.573 18 T N 2.594 117.083 114.554 -0.107 0.000 3.626 18 T HA -0.340 4.226 4.350 0.035 -0.194 0.393 18 T C -1.131 173.604 174.700 0.059 0.000 0.765 18 T CA 1.678 63.764 62.100 -0.023 0.000 2.006 18 T CB -0.558 68.287 68.868 -0.039 0.000 1.739 18 T HN 0.243 8.462 8.240 -0.034 0.000 0.720 19 R N 1.512 122.090 120.500 0.129 0.000 5.615 19 R HA 0.078 4.481 4.340 0.105 0.000 0.087 19 R C -2.216 174.159 176.300 0.125 0.000 0.786 19 R CA 0.425 56.617 56.100 0.153 0.000 0.846 19 R CB 1.144 31.577 30.300 0.222 0.000 1.105 19 R HN -0.129 8.217 8.270 0.128 0.000 0.383 20 E N 1.163 121.452 120.200 0.148 0.000 1.993 20 E HA 0.169 4.564 4.350 0.075 0.000 0.271 20 E C -0.338 176.334 176.600 0.120 0.000 1.008 20 E CA -0.375 56.087 56.400 0.103 0.000 0.814 20 E CB -1.417 28.325 29.700 0.069 0.000 1.098 20 E HN 0.085 8.571 8.360 0.211 0.000 0.407 21 S N 4.724 120.491 115.700 0.111 0.000 2.801 21 S HA 0.120 4.666 4.470 0.126 0.000 0.236 21 S C -1.317 173.356 174.600 0.120 0.000 0.852 21 S CA 0.264 58.546 58.200 0.137 0.000 1.089 21 S CB 0.706 64.026 63.200 0.201 0.000 1.376 21 S HN 0.371 8.735 8.310 0.090 0.000 0.470 22 N N -0.167 118.560 118.700 0.045 0.000 4.161 22 N HA -0.233 4.499 4.740 -0.013 0.000 0.323 22 N C -3.140 172.244 175.510 -0.210 0.000 2.153 22 N CA 0.112 53.153 53.050 -0.015 0.000 3.017 22 N CB -0.221 38.296 38.487 0.051 0.000 0.293 22 N HN -0.239 8.162 8.380 0.036 0.000 0.790 23 P HA 0.704 5.088 4.420 -0.597 -0.322 0.284 23 P C -1.284 175.789 177.300 -0.379 0.000 1.258 23 P CA -0.671 62.193 63.100 -0.393 0.000 0.824 23 P CB 1.351 32.952 31.700 -0.165 0.000 1.038 24 H N -3.588 115.485 119.070 0.004 0.000 3.112 24 H HA 0.348 5.076 4.556 -0.013 -0.180 0.347 24 H C -2.013 173.322 175.328 0.012 0.000 1.188 24 H CA -1.651 54.375 56.048 -0.037 0.000 1.240 24 H CB 0.439 30.105 29.762 -0.160 0.000 1.920 24 H HN 0.473 8.509 8.280 -0.407 0.000 0.535 25 c N 3.763 122.469 118.600 0.177 0.000 2.394 25 c HA 0.505 5.370 4.570 0.203 -0.173 0.362 25 c C -0.169 174.025 174.090 0.173 0.000 1.268 25 c CA -1.579 54.859 56.329 0.182 0.000 1.828 25 c CB -0.319 42.282 42.510 0.151 0.000 2.442 25 c HN 0.523 8.852 8.230 0.165 0.000 0.549 26 G N 6.012 114.978 108.800 0.276 0.000 2.400 26 G HA2 0.452 4.527 3.960 0.191 0.000 0.301 26 G HA3 0.452 4.626 3.960 0.357 0.000 0.301 26 G C -1.344 173.694 174.900 0.230 0.000 1.154 26 G CA -1.483 43.780 45.100 0.271 0.000 0.852 26 G HN 0.749 9.286 8.290 0.412 0.000 0.511 27 S N 1.466 117.274 115.700 0.179 0.000 3.517 27 S HA -0.204 4.343 4.470 0.128 0.000 0.284 27 S C -0.755 173.914 174.600 0.116 0.000 1.260 27 S CA 0.638 58.914 58.200 0.127 0.000 0.975 27 S CB -0.882 62.370 63.200 0.086 0.000 1.540 27 S HN -0.091 8.335 8.310 0.193 0.000 0.506 28 N N 4.304 123.085 118.700 0.135 0.000 2.425 28 N HA 0.078 4.869 4.740 0.086 0.000 0.317 28 N C -0.702 174.874 175.510 0.110 0.000 0.662 28 N CA 0.886 54.006 53.050 0.118 0.000 0.791 28 N CB 2.898 41.467 38.487 0.137 0.000 2.252 28 N HN 0.057 8.502 8.380 0.153 0.027 1.331 29 G N -0.464 108.419 108.800 0.138 0.000 2.812 29 G HA2 -0.128 3.884 3.960 0.087 0.000 0.232 29 G HA3 -0.128 3.875 3.960 0.073 0.000 0.232 29 G C -1.720 173.236 174.900 0.094 0.000 2.283 29 G CA 0.569 45.728 45.100 0.098 0.000 0.929 29 G HN -0.340 8.066 8.290 0.194 0.000 0.471 30 E N -0.472 119.814 120.200 0.143 0.000 2.378 30 E HA 0.200 4.563 4.350 0.022 0.000 0.283 30 E C -2.083 174.613 176.600 0.160 0.000 0.979 30 E CA -0.554 55.899 56.400 0.088 0.000 0.795 30 E CB 3.166 32.850 29.700 -0.027 0.000 1.221 30 E HN -0.269 8.207 8.360 0.193 0.000 0.428 31 T N 6.050 120.633 114.554 0.049 0.000 2.875 31 T HA 0.122 4.681 4.350 0.140 -0.125 0.307 31 T C -0.890 173.835 174.700 0.042 0.000 1.013 31 T CA 0.541 62.683 62.100 0.070 0.000 0.970 31 T CB -0.386 68.483 68.868 0.002 0.000 0.986 31 T HN 0.412 8.642 8.240 -0.015 0.000 0.536 32 Y N 7.206 127.549 120.300 0.071 0.000 2.346 32 Y HA -0.000 4.606 4.550 0.094 0.000 0.330 32 Y C 1.463 177.315 175.900 -0.079 0.000 1.178 32 Y CA 0.816 58.975 58.100 0.098 0.000 1.331 32 Y CB 1.513 40.162 38.460 0.315 0.000 1.253 32 Y HN 0.525 9.033 8.280 0.508 0.077 0.529 33 G N 2.233 111.080 108.800 0.079 0.000 2.556 33 G HA2 -0.348 3.571 3.960 -0.068 0.000 0.215 33 G HA3 -0.348 3.627 3.960 0.024 0.000 0.215 33 G C -1.069 173.813 174.900 -0.030 0.000 1.258 33 G CA 1.184 46.279 45.100 -0.008 0.000 0.811 33 G HN 0.495 8.843 8.290 0.097 0.000 0.557 34 N N -1.285 117.483 118.700 0.114 0.000 2.466 34 N HA 0.130 4.948 4.740 0.130 0.000 0.294 34 N C 0.189 175.937 175.510 0.397 0.000 1.129 34 N CA -1.193 51.968 53.050 0.185 0.000 0.931 34 N CB 1.205 39.788 38.487 0.160 0.000 1.193 34 N HN -0.479 7.994 8.380 0.154 0.000 0.500 35 K N 1.089 121.770 120.400 0.469 0.000 2.152 35 K HA -0.423 4.155 4.320 0.430 0.000 0.206 35 K C 1.088 177.963 176.600 0.458 0.000 1.048 35 K CA 4.009 60.575 56.287 0.466 0.000 0.933 35 K CB 0.095 32.830 32.500 0.391 0.000 0.721 35 K HN 0.037 8.537 8.250 0.416 0.000 0.447 36 c N -3.146 115.665 118.600 0.352 0.000 2.453 36 c HA -0.258 4.503 4.570 0.318 0.000 0.277 36 c C 1.641 175.857 174.090 0.210 0.000 1.262 36 c CA 2.537 59.011 56.329 0.242 0.000 1.718 36 c CB -2.381 40.176 42.510 0.078 0.000 2.031 36 c HN 0.270 8.672 8.230 0.286 0.000 0.480 37 A N 0.520 123.477 122.820 0.229 0.000 1.877 37 A HA -0.259 4.156 4.320 0.157 0.000 0.216 37 A C 1.773 179.526 177.584 0.283 0.000 1.186 37 A CA 3.042 55.220 52.037 0.234 0.000 0.620 37 A CB -0.729 18.422 19.000 0.252 0.000 0.822 37 A HN -0.315 7.979 8.150 0.239 0.000 0.443 38 F N -1.210 118.845 119.950 0.175 0.000 2.126 38 F HA -0.427 3.869 4.527 -0.385 0.000 0.299 38 F C 1.435 177.166 175.800 -0.115 0.000 1.096 38 F CA 3.569 61.503 58.000 -0.109 0.000 1.255 38 F CB -0.064 38.884 39.000 -0.086 0.000 0.997 38 F HN -0.277 8.361 8.300 0.562 0.000 0.479 39 c N -0.657 117.946 118.600 0.006 0.000 2.429 39 c HA -0.333 4.045 4.570 -0.321 0.000 0.277 39 c C 2.320 176.341 174.090 -0.116 0.000 1.262 39 c CA 2.654 58.928 56.329 -0.091 0.000 1.733 39 c CB -1.891 40.709 42.510 0.150 0.000 2.010 39 c HN -0.107 8.092 8.230 0.265 0.190 0.483 40 K N -1.385 119.001 120.400 -0.024 0.000 2.097 40 K HA -0.302 4.007 4.320 -0.019 0.000 0.206 40 K C 2.259 178.825 176.600 -0.058 0.000 1.049 40 K CA 3.015 59.291 56.287 -0.018 0.000 0.933 40 K CB -0.423 32.092 32.500 0.025 0.000 0.717 40 K HN 0.138 8.312 8.250 0.045 0.102 0.442 41 A N -1.404 121.362 122.820 -0.090 0.000 1.872 41 A HA -0.103 4.196 4.320 -0.035 0.000 0.214 41 A C 2.535 179.992 177.584 -0.211 0.000 1.187 41 A CA 2.594 54.570 52.037 -0.102 0.000 0.614 41 A CB -0.469 18.510 19.000 -0.034 0.000 0.826 41 A HN -0.594 7.412 8.150 -0.091 0.089 0.442 42 V N 0.702 120.377 119.914 -0.398 0.000 2.370 42 V HA -0.447 3.438 4.120 -0.392 0.000 0.252 42 V C 2.701 178.666 176.094 -0.215 0.000 1.068 42 V CA 4.357 66.414 62.300 -0.406 0.000 1.061 42 V CB -0.191 31.270 31.823 -0.603 0.000 0.656 42 V HN 0.155 8.013 8.190 -0.555 0.000 0.455 43 M N -1.082 118.422 119.600 -0.159 0.000 2.149 43 M HA -0.326 4.100 4.480 -0.090 0.000 0.261 43 M C 0.906 177.163 176.300 -0.072 0.000 1.064 43 M CA 3.119 58.362 55.300 -0.094 0.000 1.102 43 M CB 0.086 32.647 32.600 -0.064 0.000 1.369 43 M HN -0.565 7.621 8.290 -0.163 0.006 0.408 44 K N -1.007 119.351 120.400 -0.069 0.000 2.035 44 K HA -0.152 4.146 4.320 -0.036 0.000 0.213 44 K C 1.342 177.913 176.600 -0.048 0.000 1.027 44 K CA 1.332 57.592 56.287 -0.045 0.000 0.950 44 K CB 0.610 33.093 32.500 -0.029 0.000 0.790 44 K HN -0.394 7.694 8.250 -0.082 0.113 0.448 45 S N -0.930 114.739 115.700 -0.051 0.000 2.360 45 S HA -0.339 4.116 4.470 -0.024 0.000 0.441 45 S C 1.130 175.712 174.600 -0.031 0.000 1.096 45 S CA 2.216 60.391 58.200 -0.042 0.000 2.457 45 S CB -0.323 62.839 63.200 -0.064 0.000 1.862 45 S HN -0.053 8.224 8.310 -0.055 0.000 0.512 46 G N -0.874 107.904 108.800 -0.038 0.000 4.308 46 G HA2 -0.005 3.942 3.960 -0.022 0.000 0.198 46 G HA3 -0.005 3.942 3.960 -0.022 0.000 0.198 46 G C -1.533 173.348 174.900 -0.032 0.000 0.980 46 G CA 0.070 45.153 45.100 -0.028 0.000 0.961 46 G HN -0.144 8.116 8.290 -0.051 0.000 0.318 47 G N 0.683 109.459 108.800 -0.039 0.000 2.110 47 G HA2 -0.142 3.793 3.960 -0.041 0.000 0.218 47 G HA3 -0.142 3.801 3.960 -0.028 0.000 0.218 47 G C -1.361 173.517 174.900 -0.037 0.000 2.460 47 G CA 0.584 45.662 45.100 -0.037 0.000 0.838 47 G HN -0.588 7.674 8.290 -0.046 0.000 0.534 48 K N 0.970 121.340 120.400 -0.050 0.000 6.320 48 K HA -0.296 3.992 4.320 -0.054 0.000 0.744 48 K C -1.694 174.883 176.600 -0.037 0.000 1.766 48 K CA 0.238 56.499 56.287 -0.043 0.000 1.669 48 K CB -0.667 31.816 32.500 -0.028 0.000 2.014 48 K HN 0.181 8.393 8.250 -0.063 0.000 0.322 49 I N -0.180 120.356 120.570 -0.056 0.000 2.931 49 I HA 0.037 4.204 4.170 -0.004 0.000 0.322 49 I C -0.568 175.572 176.117 0.038 0.000 1.446 49 I CA -0.778 60.494 61.300 -0.045 0.000 0.825 49 I CB 0.564 38.491 38.000 -0.122 0.000 2.195 49 I HN 0.119 8.282 8.210 -0.079 0.000 0.608 50 N N 1.376 120.123 118.700 0.078 0.000 2.399 50 N HA 0.098 4.972 4.740 0.224 0.000 0.250 50 N C -0.309 175.293 175.510 0.154 0.000 1.272 50 N CA -0.166 52.969 53.050 0.142 0.000 0.928 50 N CB 1.174 39.685 38.487 0.040 0.000 1.158 50 N HN -0.293 8.110 8.380 0.037 0.000 0.463 51 L N -3.899 117.344 121.223 0.034 0.000 2.454 51 L HA 0.472 4.900 4.340 -0.091 -0.142 0.256 51 L C -0.794 176.033 176.870 -0.072 0.000 1.136 51 L CA -0.139 54.613 54.840 -0.148 0.000 0.804 51 L CB 1.111 42.861 42.059 -0.516 0.000 1.181 51 L HN 0.281 8.514 8.230 0.005 0.000 0.469 52 K N -1.558 118.816 120.400 -0.043 0.000 2.868 52 K HA 0.149 4.402 4.320 -0.111 0.000 0.217 52 K C -0.236 176.316 176.600 -0.080 0.000 1.712 52 K CA -0.028 56.211 56.287 -0.080 0.000 1.134 52 K CB 2.173 34.622 32.500 -0.084 0.000 2.040 52 K HN -0.078 8.166 8.250 -0.009 0.000 0.487 53 H N -0.292 118.777 119.070 -0.002 0.000 2.481 53 H HA 0.079 4.636 4.556 0.002 0.000 0.339 53 H C -0.525 174.814 175.328 0.018 0.000 1.131 53 H CA -0.233 55.820 56.048 0.007 0.000 1.301 53 H CB 0.883 30.654 29.762 0.015 0.000 1.476 53 H HN 0.051 8.512 8.280 0.302 0.000 0.529 54 R N 3.366 123.956 120.500 0.149 0.000 2.390 54 R HA -0.209 4.192 4.340 0.103 0.000 0.291 54 R C 0.435 176.773 176.300 0.063 0.000 1.070 54 R CA 0.045 56.201 56.100 0.092 0.000 1.014 54 R CB 0.221 30.557 30.300 0.060 0.000 1.007 54 R HN 0.328 8.684 8.270 0.144 0.000 0.466 55 G N 5.621 114.437 108.800 0.027 0.000 2.550 55 G HA2 -0.439 3.502 3.960 -0.030 0.000 0.277 55 G HA3 -0.439 3.517 3.960 -0.005 0.000 0.277 55 G C -2.025 172.872 174.900 -0.005 0.000 1.190 55 G CA 0.197 45.294 45.100 -0.005 0.000 0.971 55 G HN 0.523 8.711 8.290 0.015 0.111 0.559 56 K N 1.341 121.724 120.400 -0.028 0.000 2.258 56 K HA 0.043 4.343 4.320 -0.033 0.000 0.264 56 K C 0.154 176.688 176.600 -0.109 0.000 1.007 56 K CA -0.109 56.148 56.287 -0.049 0.000 0.941 56 K CB 0.277 32.747 32.500 -0.049 0.000 0.966 56 K HN -0.249 7.984 8.250 -0.028 0.000 0.480 57 c N 0.000 118.525 118.600 -0.125 0.000 0.000 57 c HA 0.000 4.320 4.570 -0.416 0.000 0.000 57 c CA 0.000 56.175 56.329 -0.257 0.000 0.000 57 c CB 0.000 42.450 42.510 -0.099 0.000 0.000 57 c HN 0.000 8.187 8.230 -0.071 0.000 0.000