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 1x41_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDPS WTAQEEMALL EAVMDCGFGN WQDVANQMCT KTKEECEKHY DATA SEQUENCE MKYFSGPSSG 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 3.969 3.960 0.016 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 S N 0.799 116.517 115.700 0.032 0.000 2.548 2 S HA 0.408 4.895 4.470 0.028 0.000 0.276 2 S C 0.301 174.929 174.600 0.047 0.000 1.129 2 S CA -0.194 58.027 58.200 0.035 0.000 0.931 2 S CB 1.531 64.752 63.200 0.036 0.000 1.068 2 S HN -0.383 7.949 8.310 0.036 0.000 0.480 3 S N 6.209 121.934 115.700 0.042 0.000 2.387 3 S HA 0.084 4.586 4.470 0.053 0.000 0.221 3 S C 0.784 175.421 174.600 0.062 0.000 1.041 3 S CA 0.378 58.607 58.200 0.049 0.000 0.959 3 S CB 0.803 64.026 63.200 0.037 0.000 0.843 3 S HN 0.483 8.813 8.310 0.033 0.000 0.488 4 G N 1.525 110.351 108.800 0.044 0.000 2.465 4 G HA2 0.005 3.976 3.960 0.018 0.000 0.230 4 G HA3 0.005 3.994 3.960 0.047 0.000 0.230 4 G C -0.793 174.112 174.900 0.009 0.000 1.324 4 G CA -0.404 44.714 45.100 0.030 0.000 0.878 4 G HN 0.079 8.389 8.290 0.035 0.000 0.497 5 S N 1.567 117.273 115.700 0.010 0.000 2.955 5 S HA 0.112 4.588 4.470 0.010 0.000 0.294 5 S C -0.894 173.710 174.600 0.007 0.000 1.198 5 S CA 0.144 58.350 58.200 0.009 0.000 1.008 5 S CB -0.543 62.665 63.200 0.014 0.000 1.279 5 S HN 0.150 8.469 8.310 0.015 0.000 0.508 6 S N 5.488 121.186 115.700 -0.003 0.000 2.511 6 S HA 0.044 4.529 4.470 0.025 0.000 0.283 6 S C -0.313 174.283 174.600 -0.006 0.000 1.078 6 S CA 0.553 58.758 58.200 0.010 0.000 0.994 6 S CB 1.354 64.577 63.200 0.037 0.000 1.171 6 S HN -0.143 8.161 8.310 -0.010 0.000 0.444 7 G N 3.236 112.049 108.800 0.023 0.000 2.510 7 G HA2 0.283 4.255 3.960 0.019 0.000 0.280 7 G HA3 0.283 4.265 3.960 0.036 0.000 0.280 7 G C -1.763 173.174 174.900 0.063 0.000 1.386 7 G CA -0.209 44.910 45.100 0.032 0.000 1.047 7 G HN -0.038 8.270 8.290 0.030 0.000 0.527 8 D N -2.232 118.218 120.400 0.083 0.000 2.745 8 D HA 0.234 4.943 4.640 0.114 0.000 0.221 8 D C -1.816 174.550 176.300 0.109 0.000 1.237 8 D CA -1.437 52.635 54.000 0.120 0.000 0.781 8 D CB 3.261 44.169 40.800 0.179 0.000 1.575 8 D HN -0.051 8.362 8.370 0.072 0.000 0.482 9 P HA 0.120 4.575 4.420 0.058 0.000 0.239 9 P C -1.175 176.177 177.300 0.087 0.000 1.184 9 P CA 1.203 64.348 63.100 0.075 0.000 0.760 9 P CB 0.376 32.113 31.700 0.061 0.000 0.884 10 S N -2.313 113.471 115.700 0.140 0.000 3.066 10 S HA 0.114 4.639 4.470 0.093 0.000 0.235 10 S C -0.747 173.953 174.600 0.167 0.000 0.995 10 S CA 0.788 59.085 58.200 0.162 0.000 0.835 10 S CB 1.245 64.594 63.200 0.249 0.000 0.814 10 S HN -0.520 7.948 8.310 0.170 -0.055 0.594 11 W N -0.064 121.200 121.300 -0.059 0.000 2.089 11 W HA -0.046 4.535 4.660 -0.130 0.000 0.362 11 W C -0.977 175.492 176.519 -0.084 0.000 1.362 11 W CA 1.576 58.846 57.345 -0.125 0.000 1.460 11 W CB 1.213 30.509 29.460 -0.274 0.000 1.204 11 W HN -0.856 7.798 8.180 0.451 -0.204 0.657 12 T N -5.481 109.138 114.554 0.109 0.000 2.907 12 T HA 0.263 4.650 4.350 0.061 0.000 0.290 12 T C 0.994 175.742 174.700 0.079 0.000 1.066 12 T CA -2.089 60.044 62.100 0.055 0.000 1.012 12 T CB 3.628 72.487 68.868 -0.015 0.000 1.184 12 T HN -0.468 7.811 8.240 0.065 0.000 0.522 13 A N 1.240 124.090 122.820 0.051 0.000 1.940 13 A HA -0.244 4.109 4.320 0.054 0.000 0.219 13 A C 2.187 179.809 177.584 0.064 0.000 1.176 13 A CA 2.806 54.874 52.037 0.052 0.000 0.631 13 A CB -0.685 18.335 19.000 0.034 0.000 0.814 13 A HN 0.545 8.717 8.150 0.036 0.000 0.446 14 Q N -2.224 117.601 119.800 0.041 0.000 2.050 14 Q HA -0.336 4.031 4.340 0.044 0.000 0.202 14 Q C 2.773 178.809 176.000 0.059 0.000 0.980 14 Q CA 3.331 59.156 55.803 0.037 0.000 0.840 14 Q CB -0.400 28.341 28.738 0.004 0.000 0.898 14 Q HN 0.216 8.491 8.270 0.025 0.010 0.424 15 E N -0.553 119.672 120.200 0.041 0.000 2.070 15 E HA -0.367 3.976 4.350 -0.012 0.000 0.197 15 E C 2.573 179.345 176.600 0.287 0.000 1.004 15 E CA 2.896 59.329 56.400 0.056 0.000 0.805 15 E CB -0.669 28.936 29.700 -0.158 0.000 0.744 15 E HN -0.626 7.739 8.360 0.009 0.000 0.451 16 E N -0.483 119.903 120.200 0.310 0.000 2.021 16 E HA -0.413 4.182 4.350 0.408 0.000 0.200 16 E C 2.503 179.286 176.600 0.306 0.000 1.015 16 E CA 3.042 59.630 56.400 0.312 0.000 0.824 16 E CB -0.119 29.671 29.700 0.150 0.000 0.762 16 E HN -0.641 7.866 8.360 0.245 0.000 0.454 17 M N -1.063 118.657 119.600 0.201 0.000 2.106 17 M HA -0.549 4.038 4.480 0.178 0.000 0.259 17 M C 2.318 178.714 176.300 0.161 0.000 1.068 17 M CA 4.357 59.755 55.300 0.164 0.000 1.100 17 M CB -0.193 32.470 32.600 0.105 0.000 1.351 17 M HN -0.685 7.700 8.290 0.159 0.000 0.404 18 A N -0.873 122.037 122.820 0.150 0.000 1.940 18 A HA -0.294 4.085 4.320 0.098 0.000 0.219 18 A C 1.790 179.483 177.584 0.182 0.000 1.176 18 A CA 2.998 55.113 52.037 0.129 0.000 0.631 18 A CB -0.669 18.383 19.000 0.087 0.000 0.814 18 A HN 0.309 8.539 8.150 0.141 0.004 0.446 19 L N -0.736 120.659 121.223 0.287 0.000 2.012 19 L HA -0.333 4.213 4.340 0.344 0.000 0.210 19 L C 1.868 178.922 176.870 0.307 0.000 1.073 19 L CA 3.110 58.180 54.840 0.383 0.000 0.748 19 L CB -0.238 42.186 42.059 0.609 0.000 0.891 19 L HN 0.085 8.300 8.230 0.316 0.204 0.431 20 L N -1.788 119.584 121.223 0.247 0.000 1.976 20 L HA -0.542 3.834 4.340 0.060 0.000 0.209 20 L C 2.136 179.055 176.870 0.082 0.000 1.071 20 L CA 3.639 58.536 54.840 0.095 0.000 0.746 20 L CB -0.747 41.326 42.059 0.023 0.000 0.890 20 L HN -0.516 7.892 8.230 0.297 0.000 0.432 21 E N -1.758 118.494 120.200 0.086 0.000 2.086 21 E HA -0.507 3.869 4.350 0.044 0.000 0.205 21 E C 2.514 179.147 176.600 0.055 0.000 1.027 21 E CA 3.276 59.712 56.400 0.061 0.000 0.830 21 E CB -0.505 29.232 29.700 0.060 0.000 0.751 21 E HN -0.240 8.183 8.360 0.105 0.000 0.456 22 A N -1.280 121.585 122.820 0.075 0.000 1.933 22 A HA -0.218 4.126 4.320 0.040 0.000 0.218 22 A C 2.158 179.765 177.584 0.038 0.000 1.175 22 A CA 3.092 55.165 52.037 0.060 0.000 0.628 22 A CB -0.472 18.579 19.000 0.085 0.000 0.814 22 A HN -0.185 8.025 8.150 0.100 0.000 0.444 23 V N -1.334 118.617 119.914 0.061 0.000 2.594 23 V HA -0.483 3.609 4.120 -0.047 0.000 0.253 23 V C 1.608 177.702 176.094 0.001 0.000 1.069 23 V CA 3.836 66.145 62.300 0.015 0.000 1.082 23 V CB -0.109 31.757 31.823 0.072 0.000 0.680 23 V HN -0.141 8.027 8.190 0.106 0.086 0.469 24 M N -3.314 116.295 119.600 0.016 0.000 2.534 24 M HA -0.165 4.317 4.480 0.003 0.000 0.263 24 M C 1.356 177.656 176.300 0.001 0.000 1.152 24 M CA 2.992 58.297 55.300 0.007 0.000 1.145 24 M CB 0.098 32.704 32.600 0.010 0.000 1.333 24 M HN 0.079 8.249 8.290 0.031 0.138 0.477 25 D N -0.147 120.256 120.400 0.005 0.000 2.162 25 D HA -0.076 4.565 4.640 0.001 0.000 0.203 25 D C 1.283 177.577 176.300 -0.010 0.000 0.967 25 D CA 2.826 56.827 54.000 0.001 0.000 0.840 25 D CB 1.154 41.959 40.800 0.009 0.000 0.972 25 D HN 0.239 8.417 8.370 0.013 0.200 0.482 26 C N -2.189 117.099 119.300 -0.020 0.000 2.519 26 C HA -0.036 4.405 4.460 -0.031 0.000 0.297 26 C C 0.188 175.144 174.990 -0.058 0.000 1.414 26 C CA 1.406 60.401 59.018 -0.039 0.000 1.893 26 C CB 2.460 30.172 27.740 -0.047 0.000 2.134 26 C HN 0.176 8.285 8.230 -0.015 0.112 0.580 27 G N -3.295 105.458 108.800 -0.079 0.000 2.339 27 G HA2 -0.185 3.826 3.960 -0.046 0.000 0.381 27 G HA3 -0.185 3.730 3.960 -0.076 0.000 0.381 27 G C -2.323 172.472 174.900 -0.176 0.000 1.400 27 G CA -0.693 44.356 45.100 -0.085 0.000 1.002 27 G HN -0.788 7.456 8.290 -0.078 0.000 0.633 28 F N -0.449 119.316 119.950 -0.309 0.000 2.459 28 F HA 0.167 4.300 4.527 -0.657 0.000 0.346 28 F C 0.419 175.853 175.800 -0.610 0.000 1.128 28 F CA 1.219 58.918 58.000 -0.502 0.000 1.268 28 F CB 0.282 39.064 39.000 -0.363 0.000 1.161 28 F HN 0.060 8.386 8.300 0.044 0.000 0.583 29 G N 6.595 114.222 108.800 -1.955 0.000 2.284 29 G HA2 -0.402 2.391 3.960 -1.946 0.000 0.247 29 G HA3 -0.402 3.134 3.960 -0.707 0.000 0.247 29 G C 0.215 174.421 174.900 -1.156 0.000 1.012 29 G CA 0.190 44.389 45.100 -1.500 0.000 0.618 29 G HN 0.504 6.914 8.290 -3.132 0.000 0.521 30 N N 3.400 121.612 118.700 -0.813 0.000 2.652 30 N HA 0.057 4.613 4.740 -0.308 0.000 0.259 30 N C 0.310 175.643 175.510 -0.295 0.000 1.240 30 N CA -1.203 51.597 53.050 -0.417 0.000 0.951 30 N CB -1.613 36.726 38.487 -0.246 0.000 1.281 30 N HN -0.333 7.464 8.380 -0.781 0.115 0.507 31 W N -0.328 120.876 121.300 -0.160 0.000 2.296 31 W HA -0.539 4.050 4.660 -0.118 0.000 0.296 31 W C 1.632 178.117 176.519 -0.056 0.000 1.220 31 W CA 3.124 60.401 57.345 -0.113 0.000 1.223 31 W CB -0.556 28.840 29.460 -0.106 0.000 1.139 31 W HN -0.094 7.368 8.180 -0.991 0.123 0.534 32 Q N -1.537 118.344 119.800 0.135 0.000 1.967 32 Q HA -0.418 3.981 4.340 0.098 0.000 0.202 32 Q C 1.718 177.747 176.000 0.049 0.000 0.985 32 Q CA 3.497 59.348 55.803 0.079 0.000 0.839 32 Q CB -0.894 27.868 28.738 0.040 0.000 0.906 32 Q HN -0.027 8.259 8.270 0.079 0.031 0.423 33 D N -1.380 119.027 120.400 0.011 0.000 2.133 33 D HA -0.215 4.429 4.640 0.006 0.000 0.195 33 D C 2.767 179.082 176.300 0.025 0.000 0.997 33 D CA 2.737 56.739 54.000 0.003 0.000 0.840 33 D CB -0.302 40.482 40.800 -0.026 0.000 0.947 33 D HN -0.641 7.720 8.370 -0.015 0.000 0.452 34 V N -0.283 119.656 119.914 0.042 0.000 2.392 34 V HA -0.457 3.702 4.120 0.065 0.000 0.249 34 V C 1.710 177.865 176.094 0.101 0.000 1.059 34 V CA 4.026 66.379 62.300 0.087 0.000 1.051 34 V CB -0.490 31.425 31.823 0.153 0.000 0.658 34 V HN 0.021 8.220 8.190 0.022 0.005 0.455 35 A N -2.201 120.681 122.820 0.103 0.000 2.139 35 A HA -0.351 4.018 4.320 0.081 0.000 0.221 35 A C 1.250 178.856 177.584 0.037 0.000 1.159 35 A CA 2.384 54.465 52.037 0.073 0.000 0.662 35 A CB -0.762 18.278 19.000 0.066 0.000 0.796 35 A HN -0.179 7.927 8.150 0.114 0.113 0.463 36 N N -2.451 116.270 118.700 0.035 0.000 2.007 36 N HA -0.343 4.404 4.740 0.012 0.000 0.197 36 N C 2.208 177.725 175.510 0.012 0.000 1.050 36 N CA 3.217 56.278 53.050 0.018 0.000 0.856 36 N CB -0.097 38.401 38.487 0.018 0.000 1.050 36 N HN -0.201 8.006 8.380 0.043 0.199 0.423 37 Q N -2.841 116.973 119.800 0.023 0.000 2.398 37 Q HA -0.016 4.325 4.340 0.002 0.000 0.204 37 Q C 1.359 177.359 176.000 0.000 0.000 0.932 37 Q CA 1.776 57.588 55.803 0.015 0.000 0.916 37 Q CB 0.820 29.577 28.738 0.032 0.000 1.024 37 Q HN -0.549 7.743 8.270 0.036 0.000 0.504 38 M N -1.730 117.878 119.600 0.013 0.000 2.495 38 M HA 0.259 4.695 4.480 -0.074 0.000 0.237 38 M C 1.128 177.379 176.300 -0.081 0.000 1.131 38 M CA -1.806 53.478 55.300 -0.028 0.000 1.032 38 M CB -0.710 31.930 32.600 0.067 0.000 1.513 38 M HN -0.441 7.743 8.290 0.037 0.128 0.488 39 C N -0.229 119.042 119.300 -0.048 0.000 2.403 39 C HA -0.375 4.064 4.460 -0.036 -0.001 0.282 39 C C 1.311 176.239 174.990 -0.102 0.000 1.200 39 C CA 4.007 62.992 59.018 -0.055 0.000 1.846 39 C CB -1.373 26.343 27.740 -0.039 0.000 2.115 39 C HN 0.203 8.203 8.230 -0.023 0.215 0.497 40 T N -4.712 109.752 114.554 -0.151 0.000 2.896 40 T HA -0.291 3.964 4.350 -0.159 0.000 0.270 40 T C 0.266 174.811 174.700 -0.258 0.000 1.104 40 T CA 2.032 64.005 62.100 -0.211 0.000 1.115 40 T CB 0.137 68.835 68.868 -0.284 0.000 0.843 40 T HN -0.013 8.092 8.240 -0.140 0.051 0.523 41 K N -0.721 119.535 120.400 -0.240 0.000 2.305 41 K HA 0.409 4.626 4.320 -0.172 0.000 0.268 41 K C -1.864 174.688 176.600 -0.082 0.000 1.034 41 K CA -2.212 53.956 56.287 -0.199 0.000 0.879 41 K CB 2.911 35.215 32.500 -0.327 0.000 1.506 41 K HN 0.146 8.076 8.250 -0.199 0.200 0.425 42 T N -0.763 113.773 114.554 -0.030 0.000 2.817 42 T HA 0.186 4.531 4.350 -0.008 0.000 0.293 42 T C 1.312 176.023 174.700 0.018 0.000 0.964 42 T CA -0.887 61.211 62.100 -0.002 0.000 1.085 42 T CB 1.197 70.065 68.868 0.001 0.000 0.921 42 T HN 0.006 8.233 8.240 -0.022 0.000 0.502 43 K N 5.588 126.003 120.400 0.025 0.000 2.189 43 K HA -0.475 3.899 4.320 0.091 0.000 0.207 43 K C 1.364 177.917 176.600 -0.078 0.000 1.046 43 K CA 3.244 59.557 56.287 0.044 0.000 0.928 43 K CB -1.035 31.521 32.500 0.092 0.000 0.720 43 K HN 0.616 8.880 8.250 0.024 0.000 0.458 44 E N -1.786 118.363 120.200 -0.085 0.000 2.072 44 E HA -0.248 3.925 4.350 -0.295 0.000 0.191 44 E C 2.510 179.027 176.600 -0.139 0.000 0.985 44 E CA 3.341 59.644 56.400 -0.163 0.000 0.801 44 E CB -0.541 29.111 29.700 -0.080 0.000 0.750 44 E HN 0.271 8.578 8.360 -0.034 0.033 0.452 45 E N -0.396 119.809 120.200 0.008 0.000 2.152 45 E HA -0.220 4.190 4.350 0.100 0.000 0.192 45 E C 2.533 179.286 176.600 0.254 0.000 0.983 45 E CA 2.706 59.197 56.400 0.153 0.000 0.818 45 E CB -0.221 29.642 29.700 0.271 0.000 0.758 45 E HN 0.300 8.567 8.360 0.023 0.106 0.467 46 C N -2.742 116.693 119.300 0.225 0.000 2.419 46 C HA -0.327 4.561 4.460 0.714 0.000 0.281 46 C C 1.401 176.413 174.990 0.036 0.000 1.336 46 C CA 4.748 63.968 59.018 0.336 0.000 1.770 46 C CB -0.310 27.611 27.740 0.302 0.000 1.929 46 C HN -0.121 8.081 8.230 0.126 0.104 0.509 47 E N 1.265 121.162 120.200 -0.504 0.000 2.022 47 E HA -0.259 3.228 4.350 -1.438 0.000 0.190 47 E C 1.257 177.660 176.600 -0.329 0.000 0.973 47 E CA 2.846 58.559 56.400 -1.145 0.000 0.816 47 E CB -0.086 28.339 29.700 -2.125 0.000 0.781 47 E HN -0.644 7.303 8.360 -0.458 0.139 0.456 48 K N -1.290 118.969 120.400 -0.236 0.000 2.059 48 K HA -0.457 3.832 4.320 -0.052 0.000 0.212 48 K C 2.451 179.048 176.600 -0.005 0.000 1.050 48 K CA 3.072 59.316 56.287 -0.072 0.000 0.927 48 K CB -0.558 31.908 32.500 -0.057 0.000 0.714 48 K HN -0.585 7.476 8.250 -0.316 0.000 0.447 49 H N -0.010 118.991 119.070 -0.115 0.000 2.319 49 H HA -0.338 4.105 4.556 -0.188 0.000 0.299 49 H C 1.801 177.093 175.328 -0.060 0.000 1.092 49 H CA 4.302 60.214 56.048 -0.228 0.000 1.302 49 H CB -0.020 29.296 29.762 -0.744 0.000 1.373 49 H HN -0.335 7.985 8.280 0.068 0.001 0.497 50 Y N -0.920 119.414 120.300 0.055 0.000 2.070 50 Y HA -0.448 4.350 4.550 0.413 0.000 0.280 50 Y C 2.076 178.144 175.900 0.280 0.000 1.148 50 Y CA 3.218 61.521 58.100 0.337 0.000 1.125 50 Y CB -0.205 38.565 38.460 0.517 0.000 0.975 50 Y HN -0.869 7.519 8.280 0.312 0.079 0.492 51 M N -3.756 116.171 119.600 0.545 0.000 2.446 51 M HA -0.463 4.296 4.480 0.465 0.000 0.263 51 M C 1.199 177.534 176.300 0.058 0.000 1.066 51 M CA 3.033 58.550 55.300 0.362 0.000 1.087 51 M CB -0.280 32.519 32.600 0.332 0.000 1.406 51 M HN -0.322 8.293 8.290 0.542 0.000 0.459 52 K N -1.738 118.613 120.400 -0.081 0.000 1.973 52 K HA -0.361 3.823 4.320 -0.226 0.000 0.210 52 K C 2.401 178.747 176.600 -0.424 0.000 1.045 52 K CA 3.269 59.384 56.287 -0.288 0.000 0.937 52 K CB 0.327 32.577 32.500 -0.418 0.000 0.721 52 K HN -0.428 7.625 8.250 -0.040 0.174 0.438 53 Y N -3.004 116.969 120.300 -0.546 0.000 2.159 53 Y HA -0.211 4.100 4.550 -0.398 0.000 0.285 53 Y C 2.868 178.509 175.900 -0.431 0.000 1.106 53 Y CA 3.017 60.779 58.100 -0.563 0.000 1.095 53 Y CB -0.187 37.763 38.460 -0.851 0.000 1.015 53 Y HN -0.565 7.545 8.280 -0.283 0.000 0.491 54 F N -2.856 116.987 119.950 -0.178 0.000 2.027 54 F HA -0.374 4.036 4.527 -0.196 0.000 0.297 54 F C 2.224 177.925 175.800 -0.166 0.000 1.129 54 F CA 2.821 60.648 58.000 -0.289 0.000 1.195 54 F CB -0.418 38.114 39.000 -0.779 0.000 0.960 54 F HN -0.424 7.329 8.300 -0.912 0.000 0.485 55 S N -0.494 115.254 115.700 0.081 0.000 2.815 55 S HA -0.009 4.524 4.470 0.104 0.000 0.254 55 S C -0.444 174.170 174.600 0.023 0.000 1.197 55 S CA -0.400 57.864 58.200 0.107 0.000 1.216 55 S CB -1.412 61.925 63.200 0.227 0.000 0.871 55 S HN -0.635 7.648 8.310 0.063 0.065 0.473 56 G N 0.537 109.317 108.800 -0.033 0.000 2.498 56 G HA2 0.391 4.309 3.960 -0.071 0.000 0.312 56 G HA3 0.391 4.428 3.960 -0.149 -0.166 0.312 56 G C -1.760 173.104 174.900 -0.059 0.000 1.230 56 G CA -2.432 42.619 45.100 -0.082 0.000 0.968 56 G HN -0.816 7.351 8.290 -0.026 0.108 0.481 57 P HA 0.053 4.455 4.420 -0.030 0.000 0.215 57 P C -0.658 176.611 177.300 -0.051 0.000 1.157 57 P CA 0.542 63.614 63.100 -0.046 0.000 0.859 57 P CB 0.673 32.346 31.700 -0.046 0.000 0.786 58 S N -1.323 114.332 115.700 -0.075 0.000 2.542 58 S HA 0.081 4.521 4.470 -0.050 0.000 0.293 58 S C -1.315 173.225 174.600 -0.100 0.000 1.089 58 S CA -1.013 57.145 58.200 -0.070 0.000 0.961 58 S CB 1.406 64.569 63.200 -0.062 0.000 1.062 58 S HN -0.363 7.890 8.310 -0.095 0.000 0.483 59 S N 2.845 118.504 115.700 -0.069 0.000 3.361 59 S HA -0.215 4.226 4.470 -0.048 0.000 0.396 59 S C 0.103 174.626 174.600 -0.129 0.000 1.165 59 S CA 0.990 59.154 58.200 -0.061 0.000 1.192 59 S CB 0.222 63.413 63.200 -0.015 0.000 0.843 59 S HN 0.175 8.458 8.310 -0.046 0.000 0.528 60 G N 0.000 108.620 108.800 -0.299 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.739 3.960 -0.369 0.000 0.244 60 G CA 0.000 44.758 45.100 -0.570 0.000 0.502 60 G HN 0.000 8.111 8.290 -0.299 0.000 0.925