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 1t50_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQNcDIGNIT SQcQMQHKNc EDANGcDTII EEcKTSMVER cQNQEFESAA DATA SEQUENCE GSTTLGPQ 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 4.642 4.640 0.003 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 Q N -1.521 118.282 119.800 0.005 0.000 3.243 2 Q HA -0.223 4.121 4.340 0.005 0.000 0.024 2 Q C -1.317 174.687 176.000 0.007 0.000 1.715 2 Q CA 0.183 55.990 55.803 0.006 0.000 0.236 2 Q CB 1.115 29.856 28.738 0.006 0.000 0.647 2 Q HN 0.113 8.386 8.270 0.004 0.000 0.322 3 N N 0.758 119.463 118.700 0.009 0.000 2.802 3 N HA 0.004 4.750 4.740 0.010 0.000 0.288 3 N C -1.143 174.375 175.510 0.012 0.000 1.268 3 N CA -0.691 52.365 53.050 0.011 0.000 1.035 3 N CB -1.946 36.549 38.487 0.013 0.000 1.353 3 N HN 0.210 8.595 8.380 0.009 0.000 0.522 4 c N -0.766 117.841 118.600 0.010 0.000 0.168 4 c HA -0.383 4.193 4.570 0.009 0.000 0.017 4 c C -1.528 172.569 174.090 0.011 0.000 0.171 4 c CA 1.031 57.367 56.329 0.010 0.000 0.499 4 c CB 0.484 43.001 42.510 0.011 0.000 3.212 4 c HN -0.241 7.933 8.230 0.009 0.062 1.118 5 D N 3.406 123.812 120.400 0.010 0.000 2.359 5 D HA 0.148 4.795 4.640 0.010 0.000 0.230 5 D C 0.403 176.711 176.300 0.013 0.000 1.118 5 D CA -0.591 53.415 54.000 0.011 0.000 0.844 5 D CB 0.959 41.764 40.800 0.008 0.000 1.059 5 D HN 0.067 8.442 8.370 0.009 0.000 0.493 6 I N 6.138 126.717 120.570 0.016 0.000 2.335 6 I HA -0.313 3.870 4.170 0.021 0.000 0.251 6 I C -0.155 175.972 176.117 0.018 0.000 1.129 6 I CA 1.745 63.057 61.300 0.019 0.000 1.402 6 I CB 0.176 38.190 38.000 0.024 0.000 1.069 6 I HN -0.195 8.024 8.210 0.015 0.000 0.424 7 G N -2.186 106.623 108.800 0.014 0.000 3.678 7 G HA2 0.078 4.047 3.960 0.015 0.000 0.287 7 G HA3 0.078 4.045 3.960 0.011 0.000 0.287 7 G C -1.681 173.225 174.900 0.010 0.000 1.280 7 G CA -0.904 44.204 45.100 0.013 0.000 1.118 7 G HN -0.420 8.051 8.290 0.013 -0.174 0.563 8 N N -0.194 118.513 118.700 0.011 0.000 2.132 8 N HA -0.154 4.590 4.740 0.007 0.000 0.187 8 N C 0.779 176.295 175.510 0.010 0.000 1.038 8 N CA 2.341 55.397 53.050 0.009 0.000 0.846 8 N CB 0.077 38.570 38.487 0.010 0.000 1.012 8 N HN -0.775 7.524 8.380 0.013 0.089 0.429 9 I N -2.948 117.630 120.570 0.014 0.000 3.081 9 I HA 0.066 4.244 4.170 0.014 0.000 0.274 9 I C 1.279 177.409 176.117 0.021 0.000 1.178 9 I CA 0.266 61.576 61.300 0.017 0.000 1.460 9 I CB 0.672 38.684 38.000 0.019 0.000 1.137 9 I HN -0.002 8.217 8.210 0.015 0.000 0.443 10 T N 0.620 115.187 114.554 0.022 0.000 2.746 10 T HA -0.323 4.050 4.350 0.038 0.000 0.267 10 T C 1.555 176.268 174.700 0.020 0.000 1.039 10 T CA 4.303 66.419 62.100 0.028 0.000 1.142 10 T CB -0.951 67.933 68.868 0.027 0.000 0.866 10 T HN 0.208 8.460 8.240 0.020 0.000 0.444 11 S N 0.792 116.498 115.700 0.010 0.000 2.387 11 S HA -0.458 4.014 4.470 0.002 0.000 0.230 11 S C 1.787 176.380 174.600 -0.013 0.000 1.035 11 S CA 2.859 61.059 58.200 0.000 0.000 1.014 11 S CB -0.603 62.596 63.200 -0.001 0.000 0.836 11 S HN -0.027 8.290 8.310 0.011 0.000 0.466 12 Q N 0.518 120.312 119.800 -0.011 0.000 2.119 12 Q HA -0.220 4.097 4.340 -0.039 0.000 0.201 12 Q C 1.731 177.689 176.000 -0.070 0.000 0.972 12 Q CA 2.927 58.711 55.803 -0.032 0.000 0.847 12 Q CB 0.086 28.816 28.738 -0.015 0.000 0.903 12 Q HN -0.488 7.764 8.270 0.000 0.017 0.433 13 c N -0.762 117.826 118.600 -0.021 0.000 2.485 13 c HA -0.034 4.418 4.570 -0.196 0.000 0.278 13 c C 2.377 176.452 174.090 -0.024 0.000 1.356 13 c CA 1.850 58.176 56.329 -0.004 0.000 1.747 13 c CB -1.276 41.367 42.510 0.222 0.000 2.001 13 c HN -0.204 7.932 8.230 0.017 0.104 0.501 14 Q N 0.338 120.141 119.800 0.004 0.000 2.030 14 Q HA -0.414 3.959 4.340 0.053 0.000 0.204 14 Q C 2.302 178.292 176.000 -0.016 0.000 0.986 14 Q CA 3.474 59.287 55.803 0.017 0.000 0.843 14 Q CB -0.189 28.557 28.738 0.013 0.000 0.904 14 Q HN 0.388 8.468 8.270 0.004 0.193 0.420 15 M N -4.522 115.048 119.600 -0.050 0.000 2.175 15 M HA -0.280 4.182 4.480 -0.030 0.000 0.264 15 M C 2.369 178.614 176.300 -0.092 0.000 1.063 15 M CA 3.111 58.378 55.300 -0.055 0.000 1.119 15 M CB 0.046 32.614 32.600 -0.053 0.000 1.377 15 M HN -0.865 7.393 8.290 -0.053 0.000 0.415 16 Q N -2.845 116.834 119.800 -0.200 0.000 1.994 16 Q HA -0.139 4.093 4.340 -0.181 0.000 0.198 16 Q C 1.171 177.054 176.000 -0.195 0.000 0.976 16 Q CA 2.049 57.667 55.803 -0.307 0.000 0.828 16 Q CB 1.317 29.681 28.738 -0.623 0.000 0.894 16 Q HN -0.199 7.811 8.270 -0.236 0.119 0.432 17 H N -7.258 111.814 119.070 0.002 0.000 2.597 17 H HA 0.282 4.840 4.556 0.002 0.000 0.225 17 H C -1.639 173.690 175.328 0.003 0.000 1.422 17 H CA -1.023 55.026 56.048 0.002 0.000 1.335 17 H CB 0.379 30.142 29.762 0.002 0.000 1.783 17 H HN -0.118 8.003 8.280 -0.264 0.000 0.513 18 K N 1.191 121.671 120.400 0.134 0.000 2.761 18 K HA 0.172 4.547 4.320 0.091 0.000 0.257 18 K C -2.259 174.371 176.600 0.050 0.000 1.053 18 K CA -1.582 54.761 56.287 0.092 0.000 1.035 18 K CB 2.617 35.172 32.500 0.093 0.000 1.267 18 K HN -0.339 7.959 8.250 0.080 0.000 0.505 19 N N 2.383 121.108 118.700 0.042 0.000 2.414 19 N HA -0.199 4.556 4.740 0.025 0.000 0.268 19 N C 0.262 175.786 175.510 0.023 0.000 1.286 19 N CA 1.126 54.193 53.050 0.027 0.000 0.896 19 N CB -0.126 38.375 38.487 0.023 0.000 1.093 19 N HN -0.035 8.373 8.380 0.046 0.000 0.480 20 c N 1.183 119.794 118.600 0.018 0.000 1.143 20 c HA -0.175 4.403 4.570 0.013 0.000 0.182 20 c C -0.513 173.588 174.090 0.019 0.000 0.512 20 c CA -0.243 56.095 56.329 0.016 0.000 2.768 20 c CB -0.222 42.297 42.510 0.015 0.000 2.407 20 c HN 0.208 8.448 8.230 0.016 0.000 0.669 21 E N 5.881 126.091 120.200 0.015 0.000 2.261 21 E HA -0.006 4.470 4.350 0.022 -0.114 0.308 21 E C -1.532 175.078 176.600 0.017 0.000 1.400 21 E CA -0.228 56.182 56.400 0.016 0.000 1.542 21 E CB -0.302 29.404 29.700 0.009 0.000 1.369 21 E HN 0.336 8.703 8.360 0.012 0.000 0.493 22 D N 0.327 120.739 120.400 0.020 0.000 2.934 22 D HA 0.145 4.796 4.640 0.018 0.000 0.230 22 D C -1.433 174.882 176.300 0.024 0.000 1.204 22 D CA -0.525 53.486 54.000 0.020 0.000 0.873 22 D CB 3.921 44.731 40.800 0.016 0.000 1.645 22 D HN -0.509 7.826 8.370 0.023 0.048 0.502 23 A N 0.475 123.310 122.820 0.026 0.000 2.267 23 A HA -0.050 4.288 4.320 0.030 0.000 0.271 23 A C -0.242 177.362 177.584 0.032 0.000 1.131 23 A CA -0.061 51.994 52.037 0.031 0.000 0.818 23 A CB 0.753 19.774 19.000 0.035 0.000 1.118 23 A HN 0.196 8.361 8.150 0.025 0.000 0.501 24 N N -4.368 114.355 118.700 0.037 0.000 2.696 24 N HA -0.485 4.372 4.740 0.045 -0.089 0.249 24 N C -0.822 174.708 175.510 0.033 0.000 1.090 24 N CA 1.157 54.233 53.050 0.043 0.000 0.716 24 N CB -1.728 36.794 38.487 0.058 0.000 1.020 24 N HN 0.390 9.233 8.380 0.036 -0.441 0.548 25 G N -4.076 104.740 108.800 0.026 0.000 3.361 25 G HA2 0.004 3.977 3.960 0.021 0.000 0.200 25 G HA3 0.004 3.976 3.960 0.019 0.000 0.200 25 G C -0.584 174.327 174.900 0.018 0.000 1.355 25 G CA 0.416 45.529 45.100 0.021 0.000 0.798 25 G HN 0.016 8.310 8.290 0.026 0.011 0.803 26 c N 1.257 119.868 118.600 0.019 0.000 2.563 26 c HA 0.198 4.777 4.570 0.015 0.000 0.307 26 c C -1.348 172.752 174.090 0.017 0.000 1.371 26 c CA -1.759 54.581 56.329 0.017 0.000 1.772 26 c CB -1.609 40.913 42.510 0.019 0.000 2.283 26 c HN -0.016 8.226 8.230 0.021 0.000 0.570 27 D N 0.532 120.942 120.400 0.018 0.000 2.363 27 D HA -0.110 4.542 4.640 0.020 0.000 0.263 27 D C -0.240 176.065 176.300 0.010 0.000 1.258 27 D CA 1.998 56.008 54.000 0.017 0.000 0.907 27 D CB 0.749 41.560 40.800 0.019 0.000 1.107 27 D HN -0.139 8.175 8.370 0.018 0.068 0.495 28 T N 5.056 119.614 114.554 0.006 0.000 3.769 28 T HA 0.050 4.397 4.350 -0.005 0.000 0.271 28 T C 0.432 175.123 174.700 -0.015 0.000 0.931 28 T CA 1.054 63.151 62.100 -0.004 0.000 1.159 28 T CB 1.422 70.287 68.868 -0.005 0.000 1.083 28 T HN -0.078 8.168 8.240 0.010 0.000 0.418 29 I N 1.470 122.030 120.570 -0.017 0.000 2.406 29 I HA -0.239 3.889 4.170 -0.070 0.000 0.249 29 I C 0.699 176.808 176.117 -0.014 0.000 1.122 29 I CA 1.073 62.345 61.300 -0.046 0.000 1.431 29 I CB 0.247 38.201 38.000 -0.077 0.000 1.087 29 I HN 0.225 8.432 8.210 -0.005 0.000 0.424 30 I N -1.379 119.204 120.570 0.022 0.000 2.423 30 I HA -0.618 3.588 4.170 0.060 0.000 0.254 30 I C 1.004 177.134 176.117 0.021 0.000 1.151 30 I CA 2.989 64.311 61.300 0.038 0.000 1.421 30 I CB -0.047 37.978 38.000 0.042 0.000 1.079 30 I HN 0.154 8.379 8.210 0.025 0.000 0.431 31 E N -0.259 119.946 120.200 0.008 0.000 2.070 31 E HA -0.515 3.909 4.350 0.009 -0.069 0.197 31 E C 1.744 178.345 176.600 0.002 0.000 1.004 31 E CA 3.674 60.077 56.400 0.004 0.000 0.805 31 E CB -0.468 29.230 29.700 -0.003 0.000 0.744 31 E HN 0.043 8.244 8.360 0.003 0.161 0.451 32 E N -0.626 119.572 120.200 -0.004 0.000 2.072 32 E HA -0.192 4.155 4.350 -0.005 0.000 0.190 32 E C 1.979 178.583 176.600 0.007 0.000 0.982 32 E CA 2.663 59.060 56.400 -0.005 0.000 0.803 32 E CB -0.403 29.288 29.700 -0.016 0.000 0.755 32 E HN -0.589 7.764 8.360 -0.011 0.000 0.453 33 c N -0.663 117.947 118.600 0.018 0.000 2.422 33 c HA -0.291 4.298 4.570 0.032 0.000 0.279 33 c C 1.999 176.104 174.090 0.026 0.000 1.305 33 c CA 4.295 60.644 56.329 0.034 0.000 1.757 33 c CB -1.839 40.710 42.510 0.064 0.000 1.962 33 c HN -0.441 7.799 8.230 0.016 0.000 0.499 34 K N 0.486 120.899 120.400 0.022 0.000 2.019 34 K HA -0.243 4.090 4.320 0.023 0.000 0.209 34 K C 1.935 178.543 176.600 0.013 0.000 1.032 34 K CA 3.480 59.779 56.287 0.020 0.000 0.947 34 K CB 0.105 32.617 32.500 0.021 0.000 0.757 34 K HN 0.253 8.282 8.250 0.019 0.233 0.444 35 T N 1.039 115.597 114.554 0.007 0.000 2.778 35 T HA -0.311 4.040 4.350 0.001 0.000 0.269 35 T C 2.356 177.057 174.700 0.002 0.000 1.050 35 T CA 4.190 66.291 62.100 0.001 0.000 1.137 35 T CB -0.535 68.330 68.868 -0.005 0.000 0.860 35 T HN 0.069 8.313 8.240 0.006 0.000 0.468 36 S N 2.570 118.273 115.700 0.004 0.000 2.392 36 S HA -0.307 4.164 4.470 0.002 0.000 0.225 36 S C 1.218 175.822 174.600 0.006 0.000 1.041 36 S CA 3.696 61.898 58.200 0.005 0.000 1.100 36 S CB -0.109 63.096 63.200 0.008 0.000 1.029 36 S HN -0.700 7.594 8.310 0.006 0.019 0.424 37 M N -1.928 117.677 119.600 0.009 0.000 2.414 37 M HA -0.023 4.461 4.480 0.007 0.000 0.251 37 M C 1.024 177.330 176.300 0.010 0.000 1.116 37 M CA 1.433 56.739 55.300 0.009 0.000 1.056 37 M CB 1.249 33.856 32.600 0.011 0.000 1.388 37 M HN -0.604 7.693 8.290 0.011 0.000 0.487 38 V N -0.638 119.283 119.914 0.011 0.000 3.649 38 V HA -0.072 4.056 4.120 0.015 0.000 0.275 38 V C 1.472 177.573 176.094 0.011 0.000 1.281 38 V CA 0.904 63.212 62.300 0.014 0.000 1.143 38 V CB -1.137 30.696 31.823 0.018 0.000 0.892 38 V HN 0.503 8.662 8.190 0.011 0.038 0.441 39 E N 2.227 122.431 120.200 0.006 0.000 2.130 39 E HA -0.288 4.062 4.350 -0.001 0.000 0.196 39 E C 1.863 178.466 176.600 0.005 0.000 0.998 39 E CA 3.138 59.539 56.400 0.002 0.000 0.806 39 E CB -0.312 29.387 29.700 -0.001 0.000 0.738 39 E HN -0.308 8.003 8.360 0.006 0.053 0.459 40 R N -1.244 119.260 120.500 0.007 0.000 2.120 40 R HA -0.130 4.214 4.340 0.007 0.000 0.234 40 R C 1.498 177.806 176.300 0.013 0.000 1.123 40 R CA 2.567 58.672 56.100 0.009 0.000 0.975 40 R CB 0.197 30.502 30.300 0.008 0.000 0.866 40 R HN -0.463 7.808 8.270 0.007 0.003 0.446 41 c N -0.694 117.916 118.600 0.016 0.000 2.614 41 c HA 0.330 4.913 4.570 0.022 0.000 0.299 41 c C 0.737 174.846 174.090 0.031 0.000 1.293 41 c CA -0.954 55.389 56.329 0.023 0.000 1.713 41 c CB -1.978 40.546 42.510 0.023 0.000 1.890 41 c HN -0.019 8.049 8.230 0.015 0.171 0.602 42 Q N 3.027 122.841 119.800 0.024 0.000 2.173 42 Q HA -0.437 4.121 4.340 0.025 -0.202 0.208 42 Q C 1.493 177.524 176.000 0.053 0.000 0.989 42 Q CA 3.784 59.603 55.803 0.025 0.000 0.872 42 Q CB -0.537 28.203 28.738 0.004 0.000 0.909 42 Q HN -0.262 7.817 8.270 0.016 0.201 0.420 43 N N -1.908 116.822 118.700 0.050 0.000 2.061 43 N HA -0.343 4.443 4.740 0.077 0.000 0.193 43 N C 1.436 177.002 175.510 0.093 0.000 1.030 43 N CA 3.062 56.153 53.050 0.068 0.000 0.856 43 N CB -0.302 38.212 38.487 0.046 0.000 1.023 43 N HN 0.148 8.540 8.380 0.036 0.009 0.424 44 Q N -1.712 118.130 119.800 0.071 0.000 2.123 44 Q HA -0.077 4.299 4.340 0.061 0.000 0.196 44 Q C 1.673 177.733 176.000 0.100 0.000 0.958 44 Q CA 1.814 57.657 55.803 0.068 0.000 0.841 44 Q CB 0.658 29.421 28.738 0.041 0.000 0.915 44 Q HN -0.257 7.944 8.270 0.055 0.102 0.455 45 E N -0.836 119.424 120.200 0.099 0.000 2.268 45 E HA -0.253 4.153 4.350 0.093 0.000 0.195 45 E C 0.683 177.408 176.600 0.209 0.000 0.995 45 E CA 0.575 57.041 56.400 0.109 0.000 0.836 45 E CB 0.394 30.134 29.700 0.066 0.000 0.763 45 E HN -0.242 7.985 8.360 0.077 0.179 0.491 46 F N -0.266 119.686 119.950 0.002 0.000 2.688 46 F HA -0.401 4.127 4.527 0.002 0.000 0.276 46 F C -2.039 173.762 175.800 0.002 0.000 1.034 46 F CA 0.664 58.666 58.000 0.002 0.000 0.991 46 F CB -1.269 37.732 39.000 0.002 0.000 1.119 46 F HN -0.147 8.249 8.300 0.216 0.035 0.837 47 E N 2.859 122.972 120.200 -0.144 0.000 1.985 47 E HA -0.188 4.130 4.350 -0.054 0.000 0.268 47 E C -0.093 176.372 176.600 -0.226 0.000 1.219 47 E CA 0.873 57.198 56.400 -0.125 0.000 0.942 47 E CB -0.102 29.553 29.700 -0.075 0.000 1.045 47 E HN 0.012 8.305 8.360 -0.110 0.000 0.413 48 S N 3.609 119.194 115.700 -0.191 0.000 1.637 48 S HA -0.526 3.964 4.470 -0.105 -0.082 0.232 48 S C -0.845 173.496 174.600 -0.432 0.000 0.808 48 S CA 3.496 61.575 58.200 -0.202 0.000 1.437 48 S CB -1.159 61.954 63.200 -0.145 0.000 1.838 48 S HN 0.341 8.593 8.310 -0.097 0.000 0.525 49 A N -2.525 119.904 122.820 -0.650 0.000 1.519 49 A HA 0.236 2.901 4.320 -2.758 0.000 0.210 49 A C -1.418 175.636 177.584 -0.883 0.000 1.889 49 A CA 1.170 52.472 52.037 -1.225 0.000 1.478 49 A CB 1.196 19.878 19.000 -0.528 0.000 1.432 49 A HN 0.106 7.954 8.150 -0.451 0.032 0.340 50 A N -4.066 118.513 122.820 -0.401 0.000 1.852 50 A HA 0.441 4.633 4.320 -0.213 0.000 0.205 50 A C -0.729 176.765 177.584 -0.150 0.000 1.757 50 A CA 0.796 52.703 52.037 -0.216 0.000 1.088 50 A CB 2.083 21.013 19.000 -0.116 0.000 1.079 50 A HN -0.319 7.644 8.150 -0.310 0.000 0.524 51 G N -2.727 105.996 108.800 -0.129 0.000 4.339 51 G HA2 0.067 4.158 3.960 -0.097 0.000 0.163 51 G HA3 0.067 3.986 3.960 -0.069 0.000 0.163 51 G C 0.104 174.960 174.900 -0.074 0.000 1.118 51 G CA 0.632 45.678 45.100 -0.091 0.000 1.022 51 G HN -0.563 7.648 8.290 -0.131 0.000 0.337 52 S N 2.576 118.241 115.700 -0.058 0.000 2.399 52 S HA -0.042 4.404 4.470 -0.040 0.000 0.231 52 S C 0.678 175.248 174.600 -0.050 0.000 1.022 52 S CA 2.228 60.401 58.200 -0.045 0.000 0.983 52 S CB -0.079 63.101 63.200 -0.033 0.000 0.803 52 S HN 0.095 8.373 8.310 -0.054 0.000 0.480 53 T N 5.913 120.428 114.554 -0.065 0.000 4.280 53 T HA -0.058 4.262 4.350 -0.050 0.000 0.245 53 T C -0.938 173.708 174.700 -0.090 0.000 1.100 53 T CA 0.830 62.887 62.100 -0.071 0.000 1.137 53 T CB -0.913 67.908 68.868 -0.079 0.000 1.296 53 T HN -0.307 7.891 8.240 -0.071 0.000 0.998 54 T N 8.348 122.862 114.554 -0.065 0.000 4.219 54 T HA -0.036 4.264 4.350 -0.084 0.000 0.263 54 T C -1.171 173.497 174.700 -0.053 0.000 1.217 54 T CA 0.696 62.758 62.100 -0.064 0.000 1.145 54 T CB -0.988 67.853 68.868 -0.044 0.000 1.298 54 T HN -0.004 8.188 8.240 -0.049 0.018 0.999 55 L N 5.508 126.690 121.223 -0.069 0.000 2.369 55 L HA 0.065 4.392 4.340 -0.022 0.000 0.279 55 L C -0.232 176.623 176.870 -0.025 0.000 1.108 55 L CA -0.597 54.220 54.840 -0.038 0.000 0.852 55 L CB 1.131 43.173 42.059 -0.028 0.000 1.169 55 L HN -0.230 7.887 8.230 -0.107 0.048 0.452 56 G N 5.275 114.070 108.800 -0.009 0.000 2.552 56 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.216 56 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 56 G C -1.559 173.350 174.900 0.014 0.000 1.240 56 G CA 1.551 46.651 45.100 -0.001 0.000 0.796 56 G HN 0.468 8.754 8.290 -0.006 0.000 0.568 57 P HA 0.087 4.532 4.420 0.041 0.000 0.252 57 P C -1.298 176.050 177.300 0.079 0.000 1.727 57 P CA -0.537 62.589 63.100 0.044 0.000 1.134 57 P CB -1.715 30.008 31.700 0.037 0.000 1.876 58 Q N 0.000 119.857 119.800 0.095 0.000 2.315 58 Q HA 0.000 4.587 4.340 0.197 -0.129 0.214 58 Q CA 0.000 55.921 55.803 0.196 0.000 1.022 58 Q CB 0.000 28.841 28.738 0.171 0.000 1.108 58 Q HN 0.000 8.292 8.270 0.068 0.019 0.481