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 1cqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQKEQR 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 M HA 0.000 4.534 4.480 0.090 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 K N 2.572 123.009 120.400 0.061 0.000 2.542 2 K HA -0.164 4.179 4.320 0.039 0.000 0.276 2 K C -1.845 174.820 176.600 0.108 0.000 0.963 2 K CA 1.456 57.777 56.287 0.056 0.000 0.975 2 K CB 0.695 33.216 32.500 0.036 0.000 0.901 2 K HN 0.100 8.380 8.250 0.049 0.000 0.506 3 V N 1.698 121.668 119.914 0.094 0.000 2.638 3 V HA 0.365 4.827 4.120 0.322 -0.149 0.306 3 V C -0.875 175.275 176.094 0.093 0.000 1.052 3 V CA -1.516 60.874 62.300 0.150 0.000 0.885 3 V CB 3.799 35.607 31.823 -0.026 0.000 0.999 3 V HN 0.799 8.930 8.190 0.069 0.100 0.424 4 I N 8.381 128.968 120.570 0.029 0.000 2.268 4 I HA 0.154 4.458 4.170 0.073 -0.089 0.290 4 I C -0.849 175.284 176.117 0.027 0.000 1.125 4 I CA -1.203 60.111 61.300 0.023 0.000 1.236 4 I CB -0.848 37.116 38.000 -0.059 0.000 1.469 4 I HN 0.241 8.442 8.210 -0.016 0.000 0.512 5 F N 6.954 126.902 119.950 -0.004 0.000 2.571 5 F HA -0.176 4.473 4.527 0.001 -0.121 0.384 5 F C 0.931 176.721 175.800 -0.016 0.000 1.058 5 F CA 1.759 59.749 58.000 -0.017 0.000 1.200 5 F CB -0.143 38.828 39.000 -0.048 0.000 1.077 5 F HN 0.496 9.043 8.300 0.411 0.000 0.558 6 L N 0.416 121.706 121.223 0.112 0.000 2.313 6 L HA 0.047 4.464 4.340 0.051 -0.046 0.214 6 L C -0.087 176.840 176.870 0.095 0.000 1.119 6 L CA 1.795 56.676 54.840 0.069 0.000 0.809 6 L CB 0.112 42.184 42.059 0.022 0.000 0.933 6 L HN 1.014 9.145 8.230 0.050 0.129 0.449 7 K N -2.815 117.673 120.400 0.147 0.000 2.433 7 K HA 0.194 4.561 4.320 0.079 0.000 0.252 7 K C -2.198 174.477 176.600 0.126 0.000 1.015 7 K CA -1.213 55.144 56.287 0.116 0.000 0.860 7 K CB 3.617 36.179 32.500 0.102 0.000 1.359 7 K HN -0.607 7.739 8.250 0.208 0.029 0.452 8 D N -1.299 119.133 120.400 0.053 0.000 2.371 8 D HA -0.156 4.554 4.640 -0.081 -0.119 0.242 8 D C -0.299 175.997 176.300 -0.008 0.000 1.218 8 D CA 0.944 54.932 54.000 -0.019 0.000 0.945 8 D CB 0.910 41.698 40.800 -0.020 0.000 1.137 8 D HN 0.012 8.410 8.370 0.047 0.000 0.464 9 V N -1.128 118.730 119.914 -0.092 0.000 5.502 9 V HA 0.263 4.427 4.120 0.073 0.000 0.283 9 V C 0.035 176.128 176.094 -0.002 0.000 1.523 9 V CA -2.357 59.933 62.300 -0.017 0.000 0.749 9 V CB 1.568 33.327 31.823 -0.107 0.000 1.393 9 V HN -0.437 7.650 8.190 -0.170 0.000 0.425 10 K N 2.856 123.271 120.400 0.024 0.000 2.989 10 K HA -0.188 4.150 4.320 0.030 0.000 0.264 10 K C 0.488 177.081 176.600 -0.011 0.000 1.228 10 K CA 0.302 56.603 56.287 0.024 0.000 1.186 10 K CB -1.714 30.817 32.500 0.051 0.000 1.409 10 K HN 0.241 8.524 8.250 0.054 0.000 0.271 11 G N 0.174 108.955 108.800 -0.032 0.000 2.160 11 G HA2 -0.385 3.549 3.960 -0.043 0.000 0.251 11 G HA3 -0.385 3.559 3.960 -0.027 0.000 0.251 11 G C -0.874 173.983 174.900 -0.072 0.000 1.008 11 G CA 0.951 46.025 45.100 -0.043 0.000 0.724 11 G HN 0.609 8.903 8.290 -0.030 -0.022 0.514 12 K N -1.290 119.038 120.400 -0.120 0.000 2.378 12 K HA 0.184 4.433 4.320 -0.119 0.000 0.222 12 K C -0.092 176.320 176.600 -0.313 0.000 1.178 12 K CA -0.290 55.895 56.287 -0.169 0.000 0.827 12 K CB 1.531 33.947 32.500 -0.141 0.000 1.412 12 K HN -0.037 8.101 8.250 -0.126 0.036 0.443 13 G N -1.109 107.349 108.800 -0.570 0.000 2.634 13 G HA2 -0.012 3.628 3.960 -0.849 0.000 0.255 13 G HA3 -0.012 2.894 3.960 -1.756 0.000 0.255 13 G C -1.771 172.893 174.900 -0.394 0.000 1.205 13 G CA -0.402 44.147 45.100 -0.918 0.000 0.884 13 G HN -0.096 7.872 8.290 -0.537 0.000 0.549 14 K N -1.936 118.324 120.400 -0.232 0.000 2.508 14 K HA 0.274 4.758 4.320 -0.073 -0.208 0.260 14 K C -1.091 175.521 176.600 0.019 0.000 0.949 14 K CA -1.959 54.284 56.287 -0.074 0.000 0.834 14 K CB 4.943 37.407 32.500 -0.060 0.000 1.365 14 K HN -0.555 7.624 8.250 -0.226 -0.065 0.437 15 K N 0.971 121.387 120.400 0.027 0.000 2.579 15 K HA -0.406 4.051 4.320 0.065 -0.098 0.277 15 K C 0.875 177.510 176.600 0.059 0.000 0.985 15 K CA 0.875 57.191 56.287 0.049 0.000 1.088 15 K CB -1.139 31.377 32.500 0.026 0.000 0.836 15 K HN 0.440 8.695 8.250 0.008 0.000 0.487 16 G N 0.887 109.729 108.800 0.069 0.000 2.386 16 G HA2 -0.481 3.510 3.960 0.057 0.000 0.286 16 G HA3 -0.481 3.497 3.960 0.029 0.000 0.286 16 G C -0.714 174.224 174.900 0.062 0.000 0.831 16 G CA 0.877 46.010 45.100 0.055 0.000 1.018 16 G HN -0.015 8.180 8.290 0.070 0.137 0.486 17 E N -1.371 118.890 120.200 0.101 0.000 2.200 17 E HA 0.099 4.478 4.350 0.047 0.000 0.283 17 E C -1.366 175.300 176.600 0.110 0.000 1.015 17 E CA -1.463 54.985 56.400 0.080 0.000 0.819 17 E CB 1.488 31.219 29.700 0.052 0.000 1.081 17 E HN -0.270 8.164 8.360 0.149 0.016 0.397 18 I N 5.959 126.569 120.570 0.066 0.000 2.304 18 I HA 0.350 4.703 4.170 0.079 -0.135 0.291 18 I C -0.458 175.697 176.117 0.062 0.000 1.018 18 I CA -0.279 61.059 61.300 0.063 0.000 1.260 18 I CB 0.302 38.320 38.000 0.029 0.000 1.390 18 I HN 0.481 8.718 8.210 0.044 0.000 0.475 19 K N 5.857 126.308 120.400 0.085 0.000 2.587 19 K HA 0.165 4.510 4.320 0.041 0.000 0.276 19 K C -2.350 174.288 176.600 0.063 0.000 0.956 19 K CA -1.435 54.890 56.287 0.063 0.000 0.857 19 K CB 4.597 37.132 32.500 0.058 0.000 1.431 19 K HN 0.780 8.969 8.250 0.113 0.128 0.420 20 N N 2.934 121.656 118.700 0.036 0.000 2.444 20 N HA -0.005 4.816 4.740 0.007 -0.077 0.271 20 N C -1.566 173.941 175.510 -0.005 0.000 1.069 20 N CA 0.159 53.217 53.050 0.012 0.000 0.965 20 N CB 0.567 39.062 38.487 0.013 0.000 1.092 20 N HN 0.267 8.665 8.380 0.030 0.000 0.476 21 V N 1.346 121.212 119.914 -0.079 0.000 5.049 21 V HA -0.001 4.106 4.120 -0.022 0.000 0.272 21 V C -0.662 175.403 176.094 -0.050 0.000 1.299 21 V CA -0.560 61.661 62.300 -0.132 0.000 0.684 21 V CB 1.768 33.254 31.823 -0.563 0.000 1.251 21 V HN 0.063 8.174 8.190 -0.132 0.000 0.380 22 A N -0.861 121.988 122.820 0.048 0.000 2.438 22 A HA -0.082 4.302 4.320 0.107 0.000 0.280 22 A C 0.470 178.073 177.584 0.032 0.000 1.160 22 A CA 0.514 52.636 52.037 0.142 0.000 0.821 22 A CB -0.357 18.837 19.000 0.325 0.000 1.101 22 A HN 0.151 8.311 8.150 0.017 0.000 0.515 23 D N 5.915 126.323 120.400 0.012 0.000 2.286 23 D HA -0.381 4.245 4.640 -0.023 0.000 0.195 23 D C 1.717 178.008 176.300 -0.015 0.000 1.012 23 D CA 3.650 57.646 54.000 -0.007 0.000 0.901 23 D CB -0.111 40.699 40.800 0.017 0.000 0.903 23 D HN 0.299 8.685 8.370 0.026 0.000 0.451 24 G N -2.472 106.340 108.800 0.019 0.000 2.576 24 G HA2 -0.085 3.879 3.960 0.006 0.000 0.210 24 G HA3 -0.085 3.899 3.960 0.039 0.000 0.210 24 G C 0.608 175.530 174.900 0.037 0.000 1.143 24 G CA 0.517 45.630 45.100 0.022 0.000 0.819 24 G HN -0.010 8.265 8.290 0.048 0.044 0.534 25 Y N 4.363 124.607 120.300 -0.094 0.000 2.040 25 Y HA -0.453 4.096 4.550 -0.002 0.000 0.275 25 Y C 1.828 177.532 175.900 -0.327 0.000 1.171 25 Y CA 1.109 59.155 58.100 -0.090 0.000 1.123 25 Y CB -0.386 38.056 38.460 -0.030 0.000 0.963 25 Y HN -0.873 7.436 8.280 0.187 0.083 0.493 26 A N -1.248 121.264 122.820 -0.513 0.000 1.900 26 A HA -0.598 2.673 4.320 -1.749 0.000 0.225 26 A C 1.270 177.703 177.584 -1.918 0.000 1.414 26 A CA 3.827 55.004 52.037 -1.433 0.000 0.702 26 A CB -1.065 17.404 19.000 -0.886 0.000 0.845 26 A HN 0.443 8.291 8.150 -0.325 0.107 0.478 27 N N -5.401 112.832 118.700 -0.778 0.000 2.422 27 N HA -0.084 4.794 4.740 0.229 0.000 0.181 27 N C 0.483 176.000 175.510 0.012 0.000 1.080 27 N CA 0.999 53.988 53.050 -0.101 0.000 0.893 27 N CB 0.445 39.026 38.487 0.156 0.000 0.973 27 N HN -0.251 7.868 8.380 -0.435 0.000 0.456 28 N N -1.965 116.741 118.700 0.011 0.000 2.235 28 N HA 0.058 4.855 4.740 0.095 0.000 0.209 28 N C -1.199 174.449 175.510 0.230 0.000 1.122 28 N CA 1.247 54.362 53.050 0.108 0.000 0.845 28 N CB 1.076 39.615 38.487 0.086 0.000 1.004 28 N HN 0.045 8.217 8.380 -0.042 0.183 0.499 29 F N -1.454 118.514 119.950 0.030 0.000 1.853 29 F HA 0.062 4.618 4.527 0.049 0.000 0.305 29 F C -1.616 174.237 175.800 0.089 0.000 1.060 29 F CA 1.583 59.632 58.000 0.081 0.000 1.226 29 F CB 0.476 39.551 39.000 0.125 0.000 1.600 29 F HN -0.480 7.826 8.300 0.122 0.067 0.480 30 L N -0.712 120.370 121.223 -0.235 0.000 2.179 30 L HA -0.282 3.778 4.340 -0.467 0.000 0.208 30 L C 2.235 179.175 176.870 0.116 0.000 1.096 30 L CA 3.270 57.860 54.840 -0.417 0.000 0.779 30 L CB -0.285 41.168 42.059 -1.010 0.000 0.922 30 L HN -0.815 7.257 8.230 -0.263 0.000 0.443 31 F N -2.067 117.790 119.950 -0.154 0.000 2.220 31 F HA 0.082 4.774 4.527 -0.134 -0.246 0.290 31 F C 1.834 177.624 175.800 -0.018 0.000 1.080 31 F CA -0.596 57.345 58.000 -0.099 0.000 1.318 31 F CB -0.218 38.730 39.000 -0.088 0.000 1.063 31 F HN -0.235 7.977 8.300 -0.120 0.016 0.498 32 K N -1.994 118.556 120.400 0.251 0.000 2.589 32 K HA -0.221 4.178 4.320 0.133 0.000 0.192 32 K C -0.018 176.672 176.600 0.149 0.000 1.029 32 K CA 1.750 58.135 56.287 0.164 0.000 1.031 32 K CB -0.473 32.116 32.500 0.148 0.000 0.821 32 K HN 0.067 8.471 8.250 0.257 0.000 0.502 33 Q N -3.507 116.395 119.800 0.171 0.000 1.845 33 Q HA 0.234 4.651 4.340 0.129 0.000 0.152 33 Q C -0.182 175.889 176.000 0.119 0.000 0.453 33 Q CA 0.468 56.367 55.803 0.160 0.000 0.693 33 Q CB 2.499 31.393 28.738 0.261 0.000 0.936 33 Q HN -0.466 7.807 8.270 0.186 0.108 0.323 34 G N -1.896 106.977 108.800 0.122 0.000 5.515 34 G HA2 0.228 4.222 3.960 0.056 0.000 0.198 34 G HA3 0.228 4.237 3.960 0.081 0.000 0.198 34 G C -1.774 173.170 174.900 0.074 0.000 0.858 34 G CA 0.808 45.956 45.100 0.080 0.000 0.634 34 G HN 0.105 8.489 8.290 0.157 0.000 0.290 35 L N -2.357 118.884 121.223 0.031 0.000 2.526 35 L HA 0.293 4.705 4.340 0.120 0.000 0.210 35 L C -1.444 175.363 176.870 -0.104 0.000 1.048 35 L CA 0.407 55.254 54.840 0.012 0.000 0.852 35 L CB 1.770 43.755 42.059 -0.123 0.000 1.128 35 L HN -0.259 7.983 8.230 0.019 0.000 0.482 36 A N -4.897 117.797 122.820 -0.211 0.000 2.533 36 A HA 0.803 5.287 4.320 -0.163 -0.263 0.293 36 A C -2.578 174.961 177.584 -0.075 0.000 1.228 36 A CA -1.538 50.378 52.037 -0.201 0.000 0.689 36 A CB 3.405 22.009 19.000 -0.661 0.000 1.303 36 A HN -0.097 7.831 8.150 -0.119 0.150 0.444 37 I N -4.697 115.585 120.570 -0.479 0.000 2.969 37 I HA 0.435 3.561 4.170 -1.738 0.000 0.307 37 I C -2.191 172.747 176.117 -1.964 0.000 1.149 37 I CA -2.289 58.198 61.300 -1.355 0.000 1.008 37 I CB 4.136 41.783 38.000 -0.588 0.000 1.232 37 I HN -0.036 7.913 8.210 -0.266 0.101 0.435 38 E N 2.672 121.582 120.200 -2.151 0.000 2.463 38 E HA -0.204 4.035 4.350 -0.186 0.000 0.248 38 E C -0.554 175.855 176.600 -0.318 0.000 1.106 38 E CA 0.203 56.142 56.400 -0.768 0.000 0.946 38 E CB -1.815 27.684 29.700 -0.335 0.000 0.971 38 E HN 0.322 7.525 8.360 -1.928 0.000 0.478 39 A N 5.660 128.417 122.820 -0.105 0.000 2.550 39 A HA -0.224 4.036 4.320 -0.099 0.000 0.263 39 A C -1.248 176.298 177.584 -0.064 0.000 1.065 39 A CA 1.543 53.539 52.037 -0.069 0.000 0.786 39 A CB 0.111 19.113 19.000 0.002 0.000 0.985 39 A HN 0.542 8.631 8.150 0.057 0.095 0.518 40 T N 2.247 116.753 114.554 -0.080 0.000 2.916 40 T HA 0.396 4.722 4.350 -0.041 0.000 0.305 40 T C -1.271 173.399 174.700 -0.050 0.000 1.119 40 T CA -3.468 58.596 62.100 -0.060 0.000 1.008 40 T CB 1.673 70.495 68.868 -0.077 0.000 1.129 40 T HN -0.807 7.375 8.240 -0.097 0.000 0.480 41 P HA -0.289 4.115 4.420 -0.026 0.000 0.215 41 P C 0.794 178.073 177.300 -0.035 0.000 1.163 41 P CA 2.975 66.058 63.100 -0.029 0.000 0.894 41 P CB -0.040 31.646 31.700 -0.022 0.000 0.791 42 A N -2.688 120.109 122.820 -0.039 0.000 1.954 42 A HA -0.372 3.928 4.320 -0.034 0.000 0.222 42 A C 2.400 179.955 177.584 -0.048 0.000 1.199 42 A CA 3.109 55.121 52.037 -0.042 0.000 0.657 42 A CB -0.786 18.186 19.000 -0.048 0.000 0.823 42 A HN -0.157 7.970 8.150 -0.038 0.000 0.463 43 N N -2.356 116.308 118.700 -0.061 0.000 2.511 43 N HA 0.098 4.803 4.740 -0.059 0.000 0.190 43 N C 2.079 177.557 175.510 -0.052 0.000 1.037 43 N CA 1.462 54.472 53.050 -0.066 0.000 0.895 43 N CB 1.179 39.606 38.487 -0.100 0.000 1.149 43 N HN -0.533 7.691 8.380 -0.067 0.116 0.437 44 L N -0.009 121.183 121.223 -0.051 0.000 2.054 44 L HA -0.571 3.749 4.340 -0.034 0.000 0.220 44 L C 1.615 178.470 176.870 -0.026 0.000 1.081 44 L CA 3.748 58.568 54.840 -0.035 0.000 0.780 44 L CB -0.463 41.579 42.059 -0.029 0.000 0.893 44 L HN 0.708 8.798 8.230 -0.059 0.105 0.438 45 K N -1.166 119.219 120.400 -0.025 0.000 1.987 45 K HA -0.425 3.886 4.320 -0.016 0.000 0.216 45 K C 1.817 178.406 176.600 -0.019 0.000 1.051 45 K CA 3.415 59.690 56.287 -0.020 0.000 0.942 45 K CB -0.486 32.002 32.500 -0.020 0.000 0.722 45 K HN -0.459 7.771 8.250 -0.029 0.003 0.444 46 A N -1.193 121.613 122.820 -0.023 0.000 1.940 46 A HA -0.314 3.995 4.320 -0.018 0.000 0.221 46 A C 2.308 179.881 177.584 -0.018 0.000 1.190 46 A CA 2.856 54.880 52.037 -0.022 0.000 0.647 46 A CB -1.170 17.814 19.000 -0.028 0.000 0.821 46 A HN -0.494 7.639 8.150 -0.027 0.000 0.457 47 L N -3.238 117.973 121.223 -0.020 0.000 2.081 47 L HA -0.379 3.953 4.340 -0.013 0.000 0.212 47 L C 1.443 178.308 176.870 -0.010 0.000 1.080 47 L CA 3.061 57.893 54.840 -0.014 0.000 0.754 47 L CB -1.156 40.894 42.059 -0.015 0.000 0.893 47 L HN -0.298 7.838 8.230 -0.026 0.079 0.433 48 E N -3.295 116.899 120.200 -0.010 0.000 2.075 48 E HA -0.077 4.270 4.350 -0.005 0.000 0.190 48 E C 2.735 179.330 176.600 -0.007 0.000 0.969 48 E CA 1.500 57.896 56.400 -0.007 0.000 0.815 48 E CB 0.560 30.255 29.700 -0.007 0.000 0.776 48 E HN -0.147 8.070 8.360 -0.013 0.135 0.457 49 A N 0.907 123.721 122.820 -0.009 0.000 1.917 49 A HA -0.291 4.024 4.320 -0.008 0.000 0.219 49 A C 2.527 180.106 177.584 -0.008 0.000 1.182 49 A CA 3.163 55.195 52.037 -0.009 0.000 0.633 49 A CB -0.917 18.077 19.000 -0.011 0.000 0.819 49 A HN 0.341 8.379 8.150 -0.011 0.105 0.448 50 Q N -5.098 114.697 119.800 -0.009 0.000 2.297 50 Q HA -0.240 4.095 4.340 -0.008 0.000 0.208 50 Q C 1.244 177.241 176.000 -0.005 0.000 0.981 50 Q CA 1.936 57.734 55.803 -0.008 0.000 0.876 50 Q CB -0.400 28.332 28.738 -0.009 0.000 0.921 50 Q HN 0.487 8.615 8.270 -0.011 0.136 0.446 51 K N -4.391 116.006 120.400 -0.005 0.000 2.417 51 K HA 0.110 4.429 4.320 -0.003 0.000 0.196 51 K C 0.147 176.745 176.600 -0.003 0.000 1.023 51 K CA -1.451 54.834 56.287 -0.003 0.000 1.122 51 K CB -0.380 32.118 32.500 -0.003 0.000 0.850 51 K HN -0.193 7.849 8.250 -0.006 0.204 0.521 52 Q N -0.386 119.412 119.800 -0.004 0.000 2.288 52 Q HA -0.117 4.221 4.340 -0.003 0.000 0.254 52 Q C -0.509 175.489 176.000 -0.003 0.000 0.932 52 Q CA 1.143 56.943 55.803 -0.004 0.000 0.902 52 Q CB 0.751 29.486 28.738 -0.005 0.000 1.203 52 Q HN -0.213 7.857 8.270 -0.005 0.198 0.415 53 K N 5.422 125.820 120.400 -0.003 0.000 4.110 53 K HA 0.173 4.492 4.320 -0.002 0.000 0.278 53 K C -0.637 175.962 176.600 -0.002 0.000 1.347 53 K CA 0.006 56.292 56.287 -0.002 0.000 1.625 53 K CB 1.547 34.046 32.500 -0.002 0.000 2.825 53 K HN -0.270 8.162 8.250 -0.003 -0.184 0.700 54 E N 0.421 120.620 120.200 -0.002 0.000 2.675 54 E HA 0.229 4.578 4.350 -0.002 0.000 0.236 54 E C -1.146 175.453 176.600 -0.002 0.000 1.059 54 E CA 0.368 56.767 56.400 -0.002 0.000 0.775 54 E CB -1.363 28.336 29.700 -0.002 0.000 1.356 54 E HN 0.235 8.594 8.360 -0.002 0.000 0.403 55 Q N 0.737 120.536 119.800 -0.002 0.000 2.055 55 Q HA 0.082 4.421 4.340 -0.002 0.000 0.226 55 Q C -1.068 174.931 176.000 -0.002 0.000 0.805 55 Q CA 0.196 55.998 55.803 -0.002 0.000 1.072 55 Q CB 0.985 29.722 28.738 -0.002 0.000 1.219 55 Q HN 0.361 8.630 8.270 -0.002 0.000 0.451 56 R N 0.000 120.499 120.500 -0.002 0.000 0.000 56 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 56 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 56 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 56 R HN 0.000 8.269 8.270 -0.002 0.000 0.000