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 1wji_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVDE KALKHITEMG FSKEASRQAL MDNGNNLEAA LNVLLTSNKQ DATA SEQUENCE KPVMGPPSGP SSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.128 115.572 115.700 -0.000 0.000 2.472 2 S HA 0.162 4.631 4.470 -0.000 0.000 0.303 2 S C 0.627 175.227 174.600 0.001 0.000 1.099 2 S CA -0.183 58.017 58.200 -0.000 0.000 1.077 2 S CB 0.982 64.182 63.200 -0.000 0.000 1.031 2 S HN 0.063 8.373 8.310 0.000 0.000 0.487 3 S N 3.014 118.715 115.700 0.001 0.000 3.682 3 S HA -0.263 4.207 4.470 0.001 0.000 0.354 3 S C -0.315 174.286 174.600 0.001 0.000 1.034 3 S CA 0.370 58.571 58.200 0.001 0.000 1.084 3 S CB -0.470 62.731 63.200 0.002 0.000 0.903 3 S HN 0.491 8.802 8.310 0.000 0.000 0.470 4 G N -0.957 107.843 108.800 0.001 0.000 2.905 4 G HA2 -0.276 3.684 3.960 0.001 0.000 0.209 4 G HA3 -0.276 3.684 3.960 0.001 0.000 0.209 4 G C -1.147 173.754 174.900 0.002 0.000 0.658 4 G CA 0.234 45.335 45.100 0.001 0.000 0.826 4 G HN -0.203 8.079 8.290 0.001 0.008 0.359 5 S N 2.955 118.656 115.700 0.002 0.000 2.588 5 S HA 0.080 4.552 4.470 0.003 0.000 0.275 5 S C 0.067 174.668 174.600 0.002 0.000 1.130 5 S CA -1.214 56.987 58.200 0.002 0.000 0.855 5 S CB 1.222 64.424 63.200 0.002 0.000 1.116 5 S HN -0.099 8.211 8.310 0.001 0.000 0.472 6 S N 2.424 118.125 115.700 0.003 0.000 2.622 6 S HA -0.077 4.394 4.470 0.002 0.000 0.251 6 S C 0.627 175.228 174.600 0.001 0.000 1.402 6 S CA 0.937 59.139 58.200 0.002 0.000 0.972 6 S CB 0.438 63.641 63.200 0.004 0.000 0.913 6 S HN 0.210 8.522 8.310 0.004 0.000 0.573 7 G N -1.593 107.207 108.800 0.001 0.000 3.374 7 G HA2 0.098 4.058 3.960 -0.001 0.000 0.252 7 G HA3 0.098 4.058 3.960 -0.001 0.000 0.252 7 G C -2.220 172.679 174.900 -0.002 0.000 1.326 7 G CA -0.215 44.885 45.100 -0.001 0.000 1.133 7 G HN 0.154 8.445 8.290 0.001 0.000 0.528 8 V N -1.820 118.093 119.914 -0.001 0.000 2.864 8 V HA 0.221 4.338 4.120 -0.004 0.000 0.314 8 V C -1.931 174.163 176.094 -0.001 0.000 1.073 8 V CA -1.789 60.510 62.300 -0.001 0.000 0.956 8 V CB 3.367 35.191 31.823 0.001 0.000 1.023 8 V HN -0.702 7.360 8.190 0.001 0.128 0.435 9 D N 5.912 126.311 120.400 -0.002 0.000 2.479 9 D HA 0.085 4.724 4.640 -0.002 0.000 0.218 9 D C 0.378 176.680 176.300 0.004 0.000 1.131 9 D CA -1.278 52.721 54.000 -0.002 0.000 0.916 9 D CB -0.062 40.733 40.800 -0.007 0.000 1.022 9 D HN 0.296 8.663 8.370 -0.004 0.000 0.515 10 E N 5.897 126.102 120.200 0.007 0.000 2.113 10 E HA -0.539 3.821 4.350 0.016 0.000 0.210 10 E C 1.815 178.427 176.600 0.020 0.000 1.040 10 E CA 3.738 60.146 56.400 0.014 0.000 0.847 10 E CB -0.164 29.544 29.700 0.012 0.000 0.755 10 E HN 0.243 8.606 8.360 0.005 0.000 0.459 11 K N -1.304 119.104 120.400 0.013 0.000 2.059 11 K HA -0.327 4.006 4.320 0.022 0.000 0.212 11 K C 2.287 178.904 176.600 0.029 0.000 1.050 11 K CA 2.889 59.184 56.287 0.014 0.000 0.927 11 K CB -0.325 32.172 32.500 -0.006 0.000 0.714 11 K HN -0.156 8.103 8.250 0.007 -0.005 0.447 12 A N -1.802 121.029 122.820 0.018 0.000 1.929 12 A HA -0.197 4.144 4.320 0.035 0.000 0.216 12 A C 1.786 179.403 177.584 0.055 0.000 1.176 12 A CA 2.623 54.678 52.037 0.030 0.000 0.628 12 A CB -0.412 18.589 19.000 0.002 0.000 0.816 12 A HN -0.011 8.172 8.150 0.006 -0.030 0.444 13 L N -0.485 120.758 121.223 0.034 0.000 1.961 13 L HA -0.383 3.963 4.340 0.010 0.000 0.210 13 L C 1.502 178.401 176.870 0.048 0.000 1.072 13 L CA 3.288 58.144 54.840 0.028 0.000 0.749 13 L CB -0.267 41.805 42.059 0.023 0.000 0.889 13 L HN -0.036 8.114 8.230 0.024 0.095 0.432 14 K N -1.335 119.099 120.400 0.057 0.000 2.000 14 K HA -0.458 3.893 4.320 0.051 0.000 0.218 14 K C 1.835 178.483 176.600 0.080 0.000 1.053 14 K CA 2.984 59.309 56.287 0.063 0.000 0.946 14 K CB -0.748 31.788 32.500 0.060 0.000 0.723 14 K HN -0.003 8.276 8.250 0.049 0.000 0.446 15 H N -1.536 117.540 119.070 0.009 0.000 2.400 15 H HA -0.278 4.287 4.556 0.015 0.000 0.295 15 H C 2.019 177.356 175.328 0.014 0.000 1.118 15 H CA 3.174 59.227 56.048 0.008 0.000 1.256 15 H CB -0.150 29.608 29.762 -0.006 0.000 1.365 15 H HN -0.650 7.740 8.280 0.184 0.000 0.502 16 I N -3.441 117.108 120.570 -0.035 0.000 2.277 16 I HA -0.296 3.752 4.170 -0.203 0.000 0.243 16 I C 1.931 178.079 176.117 0.050 0.000 1.094 16 I CA 2.979 64.216 61.300 -0.106 0.000 1.393 16 I CB 0.405 38.308 38.000 -0.162 0.000 1.078 16 I HN -0.483 7.646 8.210 0.065 0.120 0.417 17 T N 0.751 115.355 114.554 0.083 0.000 2.721 17 T HA -0.482 4.147 4.350 0.240 -0.136 0.268 17 T C 2.337 177.102 174.700 0.108 0.000 1.038 17 T CA 3.830 66.014 62.100 0.140 0.000 1.145 17 T CB -0.337 68.580 68.868 0.083 0.000 0.858 17 T HN 0.314 8.418 8.240 0.049 0.166 0.459 18 E N 1.849 122.075 120.200 0.043 0.000 2.187 18 E HA -0.294 4.065 4.350 0.015 0.000 0.199 18 E C 1.518 178.134 176.600 0.026 0.000 1.004 18 E CA 2.322 58.729 56.400 0.011 0.000 0.813 18 E CB -0.490 29.185 29.700 -0.041 0.000 0.736 18 E HN -0.138 8.211 8.360 0.017 0.021 0.468 19 M N -2.496 117.162 119.600 0.097 0.000 2.652 19 M HA -0.006 4.496 4.480 0.038 0.000 0.226 19 M C -0.125 176.176 176.300 0.001 0.000 1.244 19 M CA -0.084 55.290 55.300 0.123 0.000 0.986 19 M CB 0.035 32.804 32.600 0.282 0.000 1.666 19 M HN -0.149 8.072 8.290 0.131 0.148 0.460 20 G N 0.246 109.032 108.800 -0.024 0.000 2.415 20 G HA2 -0.343 3.570 3.960 -0.079 0.000 0.283 20 G HA3 -0.343 3.481 3.960 -0.228 0.000 0.283 20 G C -1.202 173.469 174.900 -0.381 0.000 1.014 20 G CA 0.341 45.341 45.100 -0.166 0.000 1.323 20 G HN -0.045 8.074 8.290 0.034 0.191 0.502 21 F N 2.279 122.217 119.950 -0.020 0.000 2.659 21 F HA 0.147 4.667 4.527 -0.013 0.000 0.342 21 F C -1.052 174.742 175.800 -0.009 0.000 1.168 21 F CA -1.901 56.091 58.000 -0.015 0.000 1.003 21 F CB 3.128 42.118 39.000 -0.017 0.000 1.267 21 F HN -0.851 7.534 8.300 0.141 0.000 0.463 22 S N 4.006 119.777 115.700 0.119 0.000 2.810 22 S HA -0.293 4.207 4.470 0.050 0.000 0.329 22 S C 1.252 175.908 174.600 0.093 0.000 1.231 22 S CA 0.345 58.592 58.200 0.078 0.000 1.042 22 S CB 1.008 64.240 63.200 0.053 0.000 0.756 22 S HN 0.344 8.690 8.310 0.061 0.000 0.504 23 K N 6.918 127.356 120.400 0.064 0.000 2.089 23 K HA -0.439 3.917 4.320 0.060 0.000 0.210 23 K C 1.964 178.591 176.600 0.045 0.000 1.048 23 K CA 3.566 59.884 56.287 0.052 0.000 0.926 23 K CB -0.211 32.310 32.500 0.036 0.000 0.714 23 K HN 0.604 8.884 8.250 0.051 0.000 0.448 24 E N -3.715 116.509 120.200 0.040 0.000 2.110 24 E HA -0.262 4.103 4.350 0.026 0.000 0.193 24 E C 1.646 178.269 176.600 0.039 0.000 0.988 24 E CA 2.723 59.142 56.400 0.033 0.000 0.804 24 E CB -0.702 29.014 29.700 0.027 0.000 0.745 24 E HN 0.509 8.882 8.360 0.040 0.011 0.458 25 A N 0.366 123.222 122.820 0.060 0.000 1.841 25 A HA -0.208 4.145 4.320 0.054 0.000 0.214 25 A C 2.240 179.855 177.584 0.051 0.000 1.195 25 A CA 2.819 54.899 52.037 0.072 0.000 0.611 25 A CB -0.850 18.227 19.000 0.128 0.000 0.835 25 A HN -0.235 7.855 8.150 0.069 0.102 0.443 26 S N -1.030 114.705 115.700 0.058 0.000 2.382 26 S HA -0.396 4.038 4.470 -0.060 0.000 0.228 26 S C 2.143 176.739 174.600 -0.006 0.000 1.027 26 S CA 3.540 61.737 58.200 -0.005 0.000 0.991 26 S CB -0.126 63.077 63.200 0.004 0.000 0.823 26 S HN -0.105 8.266 8.310 0.101 0.000 0.469 27 R N 1.032 121.540 120.500 0.014 0.000 2.096 27 R HA -0.422 3.922 4.340 0.006 0.000 0.229 27 R C 1.748 178.049 176.300 0.003 0.000 1.134 27 R CA 3.539 59.645 56.100 0.009 0.000 0.917 27 R CB -0.244 30.065 30.300 0.015 0.000 0.832 27 R HN 0.122 8.289 8.270 0.028 0.120 0.430 28 Q N -1.231 118.573 119.800 0.007 0.000 2.014 28 Q HA -0.370 3.972 4.340 0.004 0.000 0.207 28 Q C 2.213 178.212 176.000 -0.003 0.000 0.993 28 Q CA 2.973 58.779 55.803 0.005 0.000 0.850 28 Q CB -0.472 28.271 28.738 0.010 0.000 0.916 28 Q HN -0.573 7.705 8.270 0.014 0.000 0.417 29 A N -0.346 122.470 122.820 -0.006 0.000 1.870 29 A HA -0.427 3.886 4.320 -0.013 0.000 0.219 29 A C 2.028 179.598 177.584 -0.023 0.000 1.224 29 A CA 3.162 55.188 52.037 -0.018 0.000 0.650 29 A CB -0.846 18.132 19.000 -0.037 0.000 0.836 29 A HN -0.360 7.790 8.150 0.000 0.000 0.454 30 L N -1.919 119.287 121.223 -0.028 0.000 2.021 30 L HA -0.519 3.803 4.340 -0.031 0.000 0.215 30 L C 3.161 180.021 176.870 -0.016 0.000 1.074 30 L CA 3.203 58.029 54.840 -0.025 0.000 0.760 30 L CB -0.150 41.896 42.059 -0.021 0.000 0.889 30 L HN -0.283 7.928 8.230 -0.031 0.000 0.433 31 M N -2.663 116.931 119.600 -0.010 0.000 2.213 31 M HA -0.370 4.228 4.480 -0.007 -0.123 0.263 31 M C 3.026 179.322 176.300 -0.007 0.000 1.062 31 M CA 3.606 58.902 55.300 -0.007 0.000 1.105 31 M CB -0.419 32.179 32.600 -0.003 0.000 1.385 31 M HN -0.435 7.783 8.290 -0.009 0.067 0.417 32 D N 0.481 120.876 120.400 -0.008 0.000 2.123 32 D HA -0.130 4.507 4.640 -0.005 0.000 0.200 32 D C 1.423 177.717 176.300 -0.009 0.000 0.976 32 D CA 2.759 56.755 54.000 -0.007 0.000 0.831 32 D CB -0.005 40.792 40.800 -0.006 0.000 0.974 32 D HN 0.291 8.528 8.370 -0.009 0.128 0.469 33 N N -2.369 116.323 118.700 -0.013 0.000 2.346 33 N HA 0.107 4.840 4.740 -0.012 0.000 0.225 33 N C -0.337 175.165 175.510 -0.014 0.000 1.144 33 N CA 0.119 53.160 53.050 -0.014 0.000 0.837 33 N CB 0.153 38.627 38.487 -0.020 0.000 1.069 33 N HN -0.094 8.174 8.380 -0.016 0.103 0.487 34 G N -0.230 108.564 108.800 -0.011 0.000 2.363 34 G HA2 -0.385 3.570 3.960 -0.009 0.000 0.286 34 G HA3 -0.385 3.569 3.960 -0.010 0.000 0.286 34 G C -0.595 174.298 174.900 -0.012 0.000 0.975 34 G CA 0.637 45.731 45.100 -0.010 0.000 1.309 34 G HN -0.617 7.555 8.290 -0.010 0.112 0.491 35 N N -4.487 114.206 118.700 -0.013 0.000 2.708 35 N HA -0.603 4.155 4.740 -0.014 -0.026 0.251 35 N C -1.407 174.093 175.510 -0.018 0.000 1.017 35 N CA 1.397 54.439 53.050 -0.014 0.000 0.742 35 N CB -0.735 37.745 38.487 -0.012 0.000 0.943 35 N HN 0.395 8.697 8.380 -0.012 0.072 0.539 36 N N -1.093 117.595 118.700 -0.020 0.000 2.415 36 N HA 0.056 4.783 4.740 -0.021 0.000 0.246 36 N C 0.388 175.882 175.510 -0.026 0.000 1.078 36 N CA -0.609 52.428 53.050 -0.022 0.000 0.942 36 N CB -0.033 38.441 38.487 -0.022 0.000 1.140 36 N HN -0.891 7.468 8.380 -0.020 0.009 0.501 37 L N 5.913 127.122 121.223 -0.023 0.000 1.990 37 L HA -0.447 3.888 4.340 -0.009 0.000 0.213 37 L C 0.998 177.860 176.870 -0.014 0.000 1.072 37 L CA 4.184 59.016 54.840 -0.014 0.000 0.755 37 L CB 0.239 42.283 42.059 -0.025 0.000 0.889 37 L HN -0.001 8.215 8.230 -0.024 0.000 0.432 38 E N 0.140 120.330 120.200 -0.017 0.000 2.005 38 E HA -0.481 3.862 4.350 -0.011 0.000 0.191 38 E C 1.838 178.416 176.600 -0.037 0.000 0.987 38 E CA 3.050 59.439 56.400 -0.019 0.000 0.814 38 E CB -0.748 28.945 29.700 -0.012 0.000 0.772 38 E HN 0.243 8.592 8.360 -0.018 0.000 0.453 39 A N -0.649 122.152 122.820 -0.031 0.000 1.954 39 A HA -0.408 3.895 4.320 -0.028 0.000 0.222 39 A C 1.703 179.255 177.584 -0.053 0.000 1.199 39 A CA 2.684 54.700 52.037 -0.034 0.000 0.657 39 A CB -1.001 17.984 19.000 -0.025 0.000 0.823 39 A HN 0.137 8.272 8.150 -0.024 0.000 0.463 40 A N -1.350 121.430 122.820 -0.066 0.000 1.852 40 A HA -0.460 3.812 4.320 -0.079 0.000 0.217 40 A C 1.891 179.375 177.584 -0.166 0.000 1.215 40 A CA 3.107 55.083 52.037 -0.101 0.000 0.641 40 A CB -0.949 17.988 19.000 -0.106 0.000 0.838 40 A HN -0.051 7.949 8.150 -0.054 0.118 0.450 41 L N -1.184 119.906 121.223 -0.222 0.000 1.978 41 L HA -0.601 3.378 4.340 -0.602 0.000 0.218 41 L C 2.212 178.988 176.870 -0.156 0.000 1.075 41 L CA 3.515 58.162 54.840 -0.321 0.000 0.767 41 L CB -0.535 41.375 42.059 -0.248 0.000 0.890 41 L HN -0.478 7.646 8.230 -0.176 0.000 0.434 42 N N -1.191 117.461 118.700 -0.080 0.000 2.073 42 N HA -0.500 4.233 4.740 -0.012 0.000 0.199 42 N C 2.366 177.866 175.510 -0.017 0.000 1.023 42 N CA 3.405 56.437 53.050 -0.031 0.000 0.880 42 N CB -0.355 38.118 38.487 -0.023 0.000 1.052 42 N HN -0.778 7.554 8.380 -0.079 0.000 0.449 43 V N 0.547 120.442 119.914 -0.031 0.000 2.237 43 V HA -0.384 3.737 4.120 0.002 0.000 0.245 43 V C 2.386 178.488 176.094 0.014 0.000 1.046 43 V CA 4.232 66.526 62.300 -0.010 0.000 1.007 43 V CB 0.032 31.845 31.823 -0.018 0.000 0.638 43 V HN -0.309 7.856 8.190 -0.049 -0.004 0.445 44 L N -2.701 118.515 121.223 -0.012 0.000 2.129 44 L HA -0.472 3.936 4.340 0.113 0.000 0.212 44 L C 2.601 179.605 176.870 0.223 0.000 1.087 44 L CA 3.071 57.965 54.840 0.091 0.000 0.757 44 L CB -0.979 41.035 42.059 -0.075 0.000 0.896 44 L HN -0.381 7.801 8.230 -0.080 0.000 0.434 45 L N -2.676 118.636 121.223 0.150 0.000 2.115 45 L HA -0.246 4.231 4.340 0.228 0.000 0.200 45 L C 1.601 178.524 176.870 0.088 0.000 1.094 45 L CA 2.561 57.498 54.840 0.160 0.000 0.769 45 L CB -0.205 41.931 42.059 0.128 0.000 0.931 45 L HN 0.398 8.531 8.230 0.057 0.131 0.455 46 T N -2.365 112.222 114.554 0.055 0.000 2.668 46 T HA -0.429 3.941 4.350 0.033 0.000 0.265 46 T C 1.939 176.662 174.700 0.037 0.000 1.041 46 T CA 2.780 64.902 62.100 0.037 0.000 1.160 46 T CB -0.483 68.398 68.868 0.023 0.000 0.857 46 T HN 0.145 8.313 8.240 0.046 0.099 0.455 47 S N 0.893 116.619 115.700 0.044 0.000 2.355 47 S HA -0.203 4.284 4.470 0.029 0.000 0.222 47 S C 0.483 175.108 174.600 0.041 0.000 1.031 47 S CA 2.092 60.315 58.200 0.039 0.000 0.993 47 S CB 0.103 63.328 63.200 0.042 0.000 0.859 47 S HN -0.137 8.199 8.310 0.048 0.002 0.453 48 N N 1.063 119.799 118.700 0.060 0.000 2.513 48 N HA -0.071 4.688 4.740 0.031 0.000 0.268 48 N C -0.788 174.740 175.510 0.030 0.000 1.180 48 N CA 0.273 53.350 53.050 0.045 0.000 0.948 48 N CB 1.093 39.617 38.487 0.061 0.000 1.083 48 N HN -0.888 7.464 8.380 0.083 0.078 0.455 49 K N 4.594 125.002 120.400 0.014 0.000 1.985 49 K HA -0.168 4.159 4.320 0.012 0.000 0.234 49 K C -0.928 175.676 176.600 0.007 0.000 1.140 49 K CA 1.002 57.294 56.287 0.008 0.000 1.141 49 K CB -1.385 31.116 32.500 0.001 0.000 1.165 49 K HN 0.293 8.548 8.250 0.008 0.000 0.301 50 Q N 2.831 122.640 119.800 0.016 0.000 2.379 50 Q HA 0.181 4.526 4.340 0.007 0.000 0.278 50 Q C -1.432 174.580 176.000 0.020 0.000 1.068 50 Q CA -0.891 54.922 55.803 0.016 0.000 0.816 50 Q CB 3.528 32.282 28.738 0.028 0.000 1.387 50 Q HN -0.336 7.932 8.270 0.022 0.015 0.413 51 K N 2.400 122.809 120.400 0.015 0.000 2.130 51 K HA 0.375 4.704 4.320 0.015 0.000 0.268 51 K C -1.664 174.947 176.600 0.019 0.000 0.983 51 K CA -2.330 53.966 56.287 0.015 0.000 0.893 51 K CB 0.099 32.605 32.500 0.010 0.000 1.066 51 K HN 0.187 8.444 8.250 0.012 0.000 0.450 52 P HA 0.030 4.465 4.420 0.024 0.000 0.271 52 P C -1.073 176.237 177.300 0.016 0.000 1.233 52 P CA -0.230 62.882 63.100 0.019 0.000 0.764 52 P CB 0.321 32.030 31.700 0.016 0.000 0.825 53 V N 6.752 126.677 119.914 0.019 0.000 2.275 53 V HA 0.256 4.384 4.120 0.013 0.000 0.272 53 V C -0.723 175.380 176.094 0.015 0.000 1.028 53 V CA -0.230 62.080 62.300 0.016 0.000 0.810 53 V CB -0.467 31.365 31.823 0.016 0.000 1.043 53 V HN 0.325 8.529 8.190 0.023 0.000 0.453 54 M N 8.976 128.583 119.600 0.012 0.000 2.901 54 M HA 0.096 4.584 4.480 0.013 0.000 0.294 54 M C -0.101 176.205 176.300 0.010 0.000 1.255 54 M CA -0.708 54.599 55.300 0.011 0.000 1.274 54 M CB -0.933 31.673 32.600 0.010 0.000 1.173 54 M HN 0.415 8.712 8.290 0.011 0.000 0.525 55 G N 3.502 112.308 108.800 0.010 0.000 2.546 55 G HA2 -0.302 3.663 3.960 0.009 0.000 0.346 55 G HA3 -0.302 3.663 3.960 0.008 0.000 0.346 55 G C -2.241 172.663 174.900 0.007 0.000 1.334 55 G CA -0.660 44.445 45.100 0.009 0.000 0.925 55 G HN -0.106 8.191 8.290 0.012 0.000 0.537 56 P HA 0.224 4.647 4.420 0.005 0.000 0.272 56 P C -1.756 175.547 177.300 0.005 0.000 1.223 56 P CA -1.501 61.603 63.100 0.005 0.000 0.784 56 P CB -0.332 31.371 31.700 0.005 0.000 0.923 57 P HA 0.152 4.574 4.420 0.004 0.000 0.268 57 P C -0.675 176.627 177.300 0.004 0.000 1.282 57 P CA 0.092 63.194 63.100 0.004 0.000 0.880 57 P CB -0.335 31.367 31.700 0.004 0.000 0.971 58 S N 5.836 121.538 115.700 0.004 0.000 2.421 58 S HA -0.060 4.412 4.470 0.003 0.000 0.224 58 S C 0.272 174.874 174.600 0.003 0.000 1.035 58 S CA 0.043 58.245 58.200 0.003 0.000 0.953 58 S CB 0.679 63.881 63.200 0.004 0.000 0.810 58 S HN 0.145 8.458 8.310 0.004 0.000 0.497 59 G N 2.543 111.345 108.800 0.003 0.000 2.880 59 G HA2 -0.172 3.790 3.960 0.003 0.000 0.686 59 G HA3 -0.172 3.790 3.960 0.003 0.000 0.686 59 G C -0.807 174.095 174.900 0.003 0.000 1.505 59 G CA -0.651 44.450 45.100 0.003 0.000 1.057 59 G HN -0.269 8.023 8.290 0.004 0.000 0.599 60 P HA -0.073 4.349 4.420 0.002 0.000 0.214 60 P C -0.265 177.036 177.300 0.002 0.000 1.162 60 P CA 0.556 63.658 63.100 0.002 0.000 0.874 60 P CB 0.566 32.267 31.700 0.002 0.000 0.784 61 S N -2.739 112.962 115.700 0.002 0.000 2.541 61 S HA 0.121 4.592 4.470 0.002 0.000 0.271 61 S C -1.470 173.131 174.600 0.002 0.000 1.133 61 S CA -0.848 57.353 58.200 0.002 0.000 0.876 61 S CB 1.864 65.065 63.200 0.001 0.000 1.105 61 S HN -0.716 7.595 8.310 0.002 0.000 0.470 62 S N 3.208 118.909 115.700 0.001 0.000 2.700 62 S HA 0.111 4.581 4.470 0.002 0.000 0.321 62 S C 0.638 175.239 174.600 0.001 0.000 1.161 62 S CA -0.590 57.611 58.200 0.001 0.000 1.078 62 S CB -0.386 62.815 63.200 0.001 0.000 1.302 62 S HN 0.333 8.644 8.310 0.001 0.000 0.540 63 G N 0.000 108.801 108.800 0.001 0.000 5.446 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 63 G CA 0.000 45.101 45.100 0.001 0.000 0.502 63 G HN 0.000 8.291 8.290 0.001 0.000 0.925