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 2k37_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGGGVFTDI LAAAGRIFEV MVEGHWETVG MLFDSLGKGT MRINRNAYGS DATA SEQUENCE MGGGSLRGS 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 4.498 4.480 0.030 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 S N 1.452 117.167 115.700 0.024 0.000 2.669 2 S HA 0.384 4.872 4.470 0.030 0.000 0.315 2 S C 0.387 174.997 174.600 0.017 0.000 1.106 2 S CA -0.018 58.196 58.200 0.023 0.000 1.107 2 S CB 0.617 63.825 63.200 0.014 0.000 0.990 2 S HN 0.011 8.333 8.310 0.020 0.000 0.471 3 G N 6.054 114.869 108.800 0.024 0.000 2.163 3 G HA2 -0.084 3.866 3.960 -0.017 0.000 0.207 3 G HA3 -0.084 3.869 3.960 -0.012 0.000 0.207 3 G C -0.653 174.247 174.900 0.001 0.000 2.263 3 G CA -0.141 44.957 45.100 -0.002 0.000 1.616 3 G HN 0.456 8.772 8.290 0.043 0.000 0.521 4 G N 1.971 110.781 108.800 0.016 0.000 2.944 4 G HA2 0.294 4.293 3.960 0.065 0.000 0.223 4 G HA3 0.294 4.259 3.960 0.007 0.000 0.223 4 G C 0.619 175.581 174.900 0.103 0.000 1.071 4 G CA -0.041 45.087 45.100 0.048 0.000 0.806 4 G HN 0.350 8.648 8.290 0.013 0.000 0.538 5 G N 2.595 111.438 108.800 0.071 0.000 2.511 5 G HA2 -0.155 3.837 3.960 0.054 0.000 0.216 5 G HA3 -0.155 3.832 3.960 0.046 0.000 0.216 5 G C 1.143 176.090 174.900 0.078 0.000 1.218 5 G CA 1.847 46.984 45.100 0.062 0.000 0.788 5 G HN 0.084 8.406 8.290 0.052 0.000 0.560 6 V N 1.110 121.074 119.914 0.084 0.000 2.343 6 V HA -0.282 3.864 4.120 0.043 0.000 0.247 6 V C 0.704 176.852 176.094 0.089 0.000 1.051 6 V CA 2.838 65.180 62.300 0.071 0.000 1.036 6 V CB -0.320 31.541 31.823 0.063 0.000 0.654 6 V HN -0.394 7.844 8.190 0.080 0.000 0.451 7 F N -0.353 119.595 119.950 -0.003 0.000 2.126 7 F HA -0.347 4.178 4.527 -0.005 0.000 0.299 7 F C 1.519 177.315 175.800 -0.006 0.000 1.096 7 F CA 4.098 62.095 58.000 -0.005 0.000 1.255 7 F CB -0.220 38.776 39.000 -0.007 0.000 0.997 7 F HN -0.072 8.390 8.300 0.269 0.000 0.479 8 T N 0.570 115.273 114.554 0.248 0.000 2.867 8 T HA -0.407 4.055 4.350 0.187 0.000 0.268 8 T C 2.019 176.742 174.700 0.037 0.000 1.057 8 T CA 5.490 67.676 62.100 0.144 0.000 1.136 8 T CB -0.548 68.389 68.868 0.115 0.000 0.874 8 T HN 0.183 8.463 8.240 0.257 0.114 0.466 9 D N 2.206 122.618 120.400 0.020 0.000 2.144 9 D HA -0.187 4.454 4.640 0.002 0.000 0.200 9 D C 2.193 178.463 176.300 -0.049 0.000 0.978 9 D CA 3.882 57.877 54.000 -0.007 0.000 0.833 9 D CB 0.122 40.922 40.800 0.001 0.000 0.961 9 D HN -0.729 7.542 8.370 0.046 0.127 0.470 10 I N 0.444 120.949 120.570 -0.108 0.000 2.226 10 I HA -0.473 3.619 4.170 -0.130 0.000 0.245 10 I C 1.846 177.851 176.117 -0.187 0.000 1.100 10 I CA 3.897 65.086 61.300 -0.186 0.000 1.374 10 I CB -0.009 37.780 38.000 -0.350 0.000 1.057 10 I HN 0.097 8.148 8.210 -0.098 0.100 0.413 11 L N -1.054 120.059 121.223 -0.184 0.000 2.093 11 L HA -0.389 3.862 4.340 -0.148 0.000 0.208 11 L C 2.065 178.905 176.870 -0.050 0.000 1.085 11 L CA 3.133 57.906 54.840 -0.112 0.000 0.755 11 L CB -0.681 41.365 42.059 -0.022 0.000 0.904 11 L HN 0.103 8.018 8.230 -0.181 0.207 0.435 12 A N -1.141 121.662 122.820 -0.028 0.000 1.898 12 A HA -0.381 3.943 4.320 0.006 0.000 0.216 12 A C 1.594 179.177 177.584 -0.003 0.000 1.181 12 A CA 2.856 54.890 52.037 -0.004 0.000 0.620 12 A CB -1.001 18.002 19.000 0.004 0.000 0.819 12 A HN 0.560 8.462 8.150 -0.032 0.228 0.442 13 A N -1.219 121.588 122.820 -0.020 0.000 1.841 13 A HA -0.305 4.016 4.320 0.001 0.000 0.214 13 A C 1.908 179.492 177.584 0.000 0.000 1.195 13 A CA 2.860 54.889 52.037 -0.013 0.000 0.611 13 A CB -0.630 18.352 19.000 -0.030 0.000 0.835 13 A HN 0.331 8.263 8.150 -0.038 0.195 0.443 14 A N -1.933 120.873 122.820 -0.023 0.000 1.883 14 A HA -0.347 3.984 4.320 0.018 0.000 0.217 14 A C 2.180 179.795 177.584 0.052 0.000 1.186 14 A CA 3.217 55.252 52.037 -0.002 0.000 0.624 14 A CB -0.734 18.232 19.000 -0.057 0.000 0.822 14 A HN 0.375 8.385 8.150 -0.057 0.106 0.444 15 G N -2.308 106.505 108.800 0.022 0.000 2.440 15 G HA2 -0.372 3.617 3.960 0.048 0.000 0.218 15 G HA3 -0.372 3.651 3.960 0.033 -0.043 0.218 15 G C 1.667 176.651 174.900 0.140 0.000 1.154 15 G CA 1.918 47.056 45.100 0.064 0.000 0.767 15 G HN 0.268 8.439 8.290 -0.012 0.112 0.552 16 R N 1.541 122.093 120.500 0.086 0.000 2.115 16 R HA -0.159 4.232 4.340 0.086 0.000 0.226 16 R C 2.405 178.756 176.300 0.084 0.000 1.100 16 R CA 2.241 58.388 56.100 0.078 0.000 0.980 16 R CB -0.380 29.947 30.300 0.044 0.000 0.875 16 R HN -0.199 7.914 8.270 0.053 0.189 0.445 17 I N 0.913 121.536 120.570 0.089 0.000 2.110 17 I HA -0.481 3.718 4.170 0.047 0.000 0.236 17 I C 1.652 177.833 176.117 0.106 0.000 1.068 17 I CA 4.336 65.683 61.300 0.078 0.000 1.333 17 I CB -0.172 37.869 38.000 0.067 0.000 1.054 17 I HN 0.379 8.395 8.210 0.084 0.244 0.402 18 F N -0.040 119.905 119.950 -0.008 0.000 2.154 18 F HA -0.547 3.969 4.527 -0.018 0.000 0.301 18 F C 1.824 177.632 175.800 0.014 0.000 1.087 18 F CA 4.018 62.013 58.000 -0.008 0.000 1.274 18 F CB 0.085 39.077 39.000 -0.014 0.000 1.009 18 F HN 0.526 8.880 8.300 0.279 0.113 0.485 19 E N -1.269 119.044 120.200 0.188 0.000 2.031 19 E HA -0.455 3.948 4.350 0.088 0.000 0.193 19 E C 2.127 178.729 176.600 0.004 0.000 0.994 19 E CA 3.319 59.778 56.400 0.098 0.000 0.800 19 E CB 0.194 29.979 29.700 0.142 0.000 0.752 19 E HN -0.056 8.264 8.360 0.277 0.206 0.447 20 V N -2.371 117.554 119.914 0.019 0.000 2.594 20 V HA -0.304 3.829 4.120 0.022 0.000 0.253 20 V C 1.978 178.056 176.094 -0.026 0.000 1.069 20 V CA 3.728 66.033 62.300 0.008 0.000 1.082 20 V CB -0.912 30.920 31.823 0.016 0.000 0.680 20 V HN 0.069 8.177 8.190 0.044 0.109 0.469 21 M N -0.454 119.097 119.600 -0.081 0.000 2.254 21 M HA -0.220 4.211 4.480 -0.081 0.000 0.265 21 M C 2.562 178.741 176.300 -0.202 0.000 1.066 21 M CA 3.147 58.364 55.300 -0.139 0.000 1.123 21 M CB -0.927 31.565 32.600 -0.179 0.000 1.388 21 M HN 0.122 8.140 8.290 -0.072 0.229 0.425 22 V N 0.890 120.646 119.914 -0.264 0.000 2.407 22 V HA -0.440 3.490 4.120 -0.317 0.000 0.245 22 V C 2.042 178.202 176.094 0.110 0.000 1.041 22 V CA 3.767 65.950 62.300 -0.196 0.000 1.040 22 V CB -0.775 30.921 31.823 -0.212 0.000 0.671 22 V HN 0.368 8.147 8.190 -0.258 0.256 0.455 23 E N -0.814 119.455 120.200 0.115 0.000 2.085 23 E HA -0.322 4.200 4.350 0.286 0.000 0.194 23 E C 2.822 179.511 176.600 0.147 0.000 0.994 23 E CA 3.154 59.659 56.400 0.175 0.000 0.801 23 E CB -0.708 29.047 29.700 0.091 0.000 0.743 23 E HN 0.141 8.526 8.360 0.042 0.000 0.453 24 G N -2.873 105.966 108.800 0.065 0.000 2.443 24 G HA2 -0.266 3.720 3.960 0.044 0.000 0.219 24 G HA3 -0.266 3.702 3.960 0.014 0.000 0.219 24 G C 0.977 175.890 174.900 0.022 0.000 1.131 24 G CA 1.602 46.725 45.100 0.037 0.000 0.775 24 G HN -0.474 7.831 8.290 0.033 0.005 0.547 25 H N 3.713 122.700 119.070 -0.138 0.000 2.321 25 H HA -0.283 4.126 4.556 -0.245 0.000 0.300 25 H C 2.069 177.221 175.328 -0.294 0.000 1.087 25 H CA 3.511 59.379 56.048 -0.300 0.000 1.319 25 H CB 0.115 29.561 29.762 -0.527 0.000 1.379 25 H HN -0.770 7.389 8.280 0.050 0.151 0.501 26 W N -3.857 117.394 121.300 -0.082 0.000 2.937 26 W HA -0.087 4.450 4.660 -0.205 0.000 0.245 26 W C 1.981 178.462 176.519 -0.062 0.000 1.306 26 W CA 1.670 58.950 57.345 -0.109 0.000 1.470 26 W CB -0.407 29.030 29.460 -0.039 0.000 1.132 26 W HN -0.237 8.008 8.180 0.108 0.000 0.675 27 E N -1.531 118.738 120.200 0.114 0.000 2.072 27 E HA -0.276 4.136 4.350 0.103 0.000 0.191 27 E C 1.702 178.322 176.600 0.032 0.000 0.985 27 E CA 2.958 59.403 56.400 0.075 0.000 0.801 27 E CB -0.585 29.143 29.700 0.047 0.000 0.750 27 E HN -0.575 7.625 8.360 0.081 0.208 0.452 28 T N -1.053 113.481 114.554 -0.033 0.000 3.023 28 T HA -0.092 4.247 4.350 -0.018 0.000 0.266 28 T C 2.253 176.928 174.700 -0.041 0.000 1.093 28 T CA 2.761 64.831 62.100 -0.051 0.000 1.129 28 T CB -0.103 68.709 68.868 -0.094 0.000 0.899 28 T HN -0.660 7.535 8.240 -0.075 0.000 0.491 29 V N -0.192 119.695 119.914 -0.045 0.000 2.490 29 V HA -0.280 3.829 4.120 -0.019 0.000 0.250 29 V C 1.481 177.694 176.094 0.199 0.000 1.061 29 V CA 3.271 65.606 62.300 0.058 0.000 1.064 29 V CB -1.470 30.440 31.823 0.145 0.000 0.670 29 V HN -0.729 7.265 8.190 -0.075 0.151 0.461 30 G N -1.033 107.866 108.800 0.164 0.000 2.564 30 G HA2 -0.314 3.733 3.960 0.145 0.000 0.217 30 G HA3 -0.314 3.697 3.960 0.086 0.000 0.217 30 G C 0.181 175.121 174.900 0.066 0.000 1.120 30 G CA 2.158 47.329 45.100 0.119 0.000 0.752 30 G HN -0.348 8.017 8.290 0.144 0.012 0.558 31 M N -0.606 119.033 119.600 0.065 0.000 2.749 31 M HA 0.174 4.668 4.480 0.023 0.000 0.240 31 M C 1.888 178.220 176.300 0.054 0.000 1.285 31 M CA -0.016 55.306 55.300 0.037 0.000 1.267 31 M CB 0.002 32.611 32.600 0.015 0.000 1.184 31 M HN -0.380 7.710 8.290 0.070 0.241 0.526 32 L N -1.898 119.359 121.223 0.056 0.000 2.046 32 L HA -0.137 4.231 4.340 0.047 0.000 0.208 32 L C 2.164 179.131 176.870 0.162 0.000 1.077 32 L CA 3.205 58.085 54.840 0.066 0.000 0.747 32 L CB -1.033 41.034 42.059 0.013 0.000 0.896 32 L HN -0.751 7.498 8.230 0.031 0.000 0.432 33 F N 0.005 119.958 119.950 0.003 0.000 2.186 33 F HA -0.369 4.181 4.527 0.039 0.000 0.299 33 F C 1.600 177.414 175.800 0.024 0.000 1.090 33 F CA 1.071 59.092 58.000 0.035 0.000 1.307 33 F CB -0.339 38.710 39.000 0.082 0.000 1.019 33 F HN 0.182 8.510 8.300 0.267 0.132 0.489 34 D N -0.224 120.198 120.400 0.037 0.000 2.178 34 D HA -0.302 4.196 4.640 -0.237 0.000 0.201 34 D C 1.967 178.242 176.300 -0.042 0.000 0.980 34 D CA 3.705 57.649 54.000 -0.094 0.000 0.842 34 D CB -0.261 40.509 40.800 -0.051 0.000 0.948 34 D HN -0.657 7.681 8.370 0.114 0.100 0.472 35 S N -2.537 113.175 115.700 0.021 0.000 2.440 35 S HA -0.199 4.275 4.470 0.006 0.000 0.238 35 S C 0.702 175.320 174.600 0.030 0.000 1.010 35 S CA 2.878 61.092 58.200 0.024 0.000 0.972 35 S CB 0.438 63.661 63.200 0.037 0.000 0.774 35 S HN -0.310 7.911 8.310 0.052 0.120 0.501 36 L N -9.251 112.006 121.223 0.057 0.000 3.443 36 L HA 0.386 4.746 4.340 0.034 0.000 0.339 36 L C -0.923 175.992 176.870 0.075 0.000 1.326 36 L CA -0.702 54.180 54.840 0.070 0.000 0.920 36 L CB -0.026 42.095 42.059 0.103 0.000 1.364 36 L HN -0.638 7.481 8.230 0.084 0.162 0.612 37 G N -0.841 107.905 108.800 -0.091 0.000 2.687 37 G HA2 0.259 4.147 3.960 -0.119 0.000 0.201 37 G HA3 0.259 3.708 3.960 -0.950 -0.059 0.201 37 G C 0.061 174.776 174.900 -0.309 0.000 1.211 37 G CA 1.019 45.913 45.100 -0.343 0.000 0.637 37 G HN -0.558 7.554 8.290 -0.111 0.111 0.900 38 K N 3.497 123.744 120.400 -0.256 0.000 2.044 38 K HA -0.067 4.139 4.320 -0.190 0.000 0.204 38 K C 2.159 178.699 176.600 -0.100 0.000 1.049 38 K CA 1.997 58.180 56.287 -0.173 0.000 0.945 38 K CB 0.227 32.642 32.500 -0.142 0.000 0.724 38 K HN -0.701 7.407 8.250 -0.237 0.000 0.440 39 G N -2.651 106.106 108.800 -0.072 0.000 2.464 39 G HA2 -0.101 3.837 3.960 -0.036 0.000 0.217 39 G HA3 -0.101 3.843 3.960 -0.027 0.000 0.217 39 G C 0.731 175.616 174.900 -0.026 0.000 1.138 39 G CA 1.715 46.792 45.100 -0.038 0.000 0.793 39 G HN -0.678 7.566 8.290 -0.077 0.000 0.539 40 T N 2.048 116.586 114.554 -0.027 0.000 2.821 40 T HA -0.354 4.003 4.350 0.011 0.000 0.267 40 T C 1.275 175.968 174.700 -0.012 0.000 1.046 40 T CA 3.711 65.810 62.100 -0.002 0.000 1.139 40 T CB -0.064 68.820 68.868 0.026 0.000 0.871 40 T HN -0.164 8.028 8.240 -0.044 0.022 0.454 41 M N -0.329 119.247 119.600 -0.041 0.000 2.143 41 M HA -0.446 4.006 4.480 -0.047 0.000 0.258 41 M C 1.401 177.685 176.300 -0.027 0.000 1.071 41 M CA 4.075 59.347 55.300 -0.047 0.000 1.088 41 M CB -0.180 32.378 32.600 -0.069 0.000 1.360 41 M HN -0.598 7.653 8.290 -0.065 0.000 0.404 42 R N -0.659 119.829 120.500 -0.019 0.000 2.073 42 R HA -0.235 4.102 4.340 -0.006 0.000 0.229 42 R C 1.938 178.245 176.300 0.012 0.000 1.120 42 R CA 3.804 59.901 56.100 -0.005 0.000 0.967 42 R CB -0.532 29.764 30.300 -0.007 0.000 0.862 42 R HN -0.616 7.523 8.270 -0.026 0.115 0.436 43 I N -0.744 119.835 120.570 0.016 0.000 2.127 43 I HA -0.552 3.636 4.170 0.031 0.000 0.241 43 I C 2.234 178.383 176.117 0.055 0.000 1.075 43 I CA 3.647 64.966 61.300 0.032 0.000 1.334 43 I CB -0.557 37.463 38.000 0.033 0.000 1.040 43 I HN -0.799 7.323 8.210 0.007 0.092 0.405 44 N N -0.462 118.267 118.700 0.048 0.000 2.058 44 N HA -0.419 4.401 4.740 0.133 0.000 0.191 44 N C 2.311 177.884 175.510 0.104 0.000 1.037 44 N CA 3.487 56.581 53.050 0.073 0.000 0.848 44 N CB -0.024 38.456 38.487 -0.011 0.000 1.021 44 N HN 0.318 8.714 8.380 0.026 0.000 0.422 45 R N -0.803 119.721 120.500 0.040 0.000 2.096 45 R HA -0.301 4.072 4.340 0.056 0.000 0.240 45 R C 2.370 178.732 176.300 0.102 0.000 1.139 45 R CA 2.546 58.680 56.100 0.057 0.000 0.952 45 R CB -0.702 29.608 30.300 0.017 0.000 0.854 45 R HN 0.039 8.207 8.270 0.009 0.108 0.436 46 N N -1.090 117.654 118.700 0.074 0.000 2.142 46 N HA -0.212 4.561 4.740 0.056 0.000 0.186 46 N C 1.846 177.405 175.510 0.082 0.000 1.023 46 N CA 2.932 56.020 53.050 0.063 0.000 0.852 46 N CB -0.025 38.486 38.487 0.041 0.000 0.998 46 N HN -0.025 8.388 8.380 0.055 0.000 0.424 47 A N -2.887 120.000 122.820 0.111 0.000 2.248 47 A HA -0.120 4.236 4.320 0.060 0.000 0.210 47 A C -0.144 177.528 177.584 0.147 0.000 1.174 47 A CA 1.697 53.804 52.037 0.116 0.000 0.750 47 A CB -0.340 18.742 19.000 0.137 0.000 0.780 47 A HN 0.204 8.232 8.150 0.109 0.188 0.478 48 Y N -4.749 115.555 120.300 0.006 0.000 2.432 48 Y HA 0.079 4.735 4.550 0.006 -0.102 0.252 48 Y C 0.932 176.834 175.900 0.004 0.000 1.097 48 Y CA 0.716 58.819 58.100 0.005 0.000 1.250 48 Y CB 2.518 40.981 38.460 0.006 0.000 1.245 48 Y HN -0.585 7.689 8.280 0.249 0.155 0.522 49 G N -1.059 107.814 108.800 0.122 0.000 2.527 49 G HA2 -0.274 3.735 3.960 0.080 0.000 0.219 49 G HA3 -0.274 3.719 3.960 0.054 0.000 0.219 49 G C 0.035 174.951 174.900 0.028 0.000 1.117 49 G CA 1.720 46.861 45.100 0.068 0.000 0.759 49 G HN 0.076 8.238 8.290 0.126 0.204 0.556 50 S N -4.301 111.398 115.700 -0.003 0.000 2.126 50 S HA -0.014 4.440 4.470 -0.026 0.000 0.242 50 S C 0.059 174.616 174.600 -0.073 0.000 0.898 50 S CA 1.230 59.413 58.200 -0.029 0.000 1.395 50 S CB 1.126 64.316 63.200 -0.015 0.000 0.966 50 S HN -0.565 7.665 8.310 -0.006 0.077 0.435 51 M N 0.635 120.182 119.600 -0.089 0.000 2.319 51 M HA -0.096 4.326 4.480 -0.097 0.000 0.265 51 M C 0.928 177.066 176.300 -0.271 0.000 1.068 51 M CA 1.758 56.981 55.300 -0.129 0.000 1.118 51 M CB 0.289 32.837 32.600 -0.086 0.000 1.395 51 M HN -0.027 8.231 8.290 -0.054 0.000 0.435 52 G N -5.591 102.932 108.800 -0.461 0.000 4.098 52 G HA2 0.179 3.704 3.960 -0.725 0.000 0.300 52 G HA3 0.179 2.867 3.960 -2.121 0.000 0.300 52 G C -0.841 173.769 174.900 -0.483 0.000 1.187 52 G CA -0.922 43.623 45.100 -0.924 0.000 0.964 52 G HN 0.036 8.001 8.290 -0.326 0.130 0.559 53 G N -1.807 106.861 108.800 -0.221 0.000 3.912 53 G HA2 0.126 4.042 3.960 -0.074 0.000 0.203 53 G HA3 0.126 4.057 3.960 -0.049 0.000 0.203 53 G C -1.226 173.637 174.900 -0.062 0.000 1.112 53 G CA 0.639 45.684 45.100 -0.092 0.000 0.871 53 G HN -0.780 7.316 8.290 -0.204 0.072 0.549 54 G N 0.522 109.277 108.800 -0.076 0.000 2.501 54 G HA2 0.233 4.170 3.960 -0.038 0.000 0.211 54 G HA3 0.233 4.168 3.960 -0.041 0.000 0.211 54 G C -0.176 174.693 174.900 -0.052 0.000 1.409 54 G CA 0.623 45.694 45.100 -0.049 0.000 0.531 54 G HN -0.633 7.592 8.290 -0.108 0.000 1.086 55 S N 0.884 116.545 115.700 -0.065 0.000 2.345 55 S HA -0.038 4.407 4.470 -0.041 0.000 0.219 55 S C 1.241 175.805 174.600 -0.060 0.000 1.031 55 S CA 2.734 60.900 58.200 -0.056 0.000 0.984 55 S CB 0.415 63.580 63.200 -0.058 0.000 0.874 55 S HN -0.527 7.736 8.310 -0.079 0.000 0.451 56 L N -3.887 117.284 121.223 -0.088 0.000 2.642 56 L HA 0.278 4.585 4.340 -0.055 0.000 0.233 56 L C -0.352 176.469 176.870 -0.083 0.000 1.077 56 L CA -0.066 54.726 54.840 -0.080 0.000 0.879 56 L CB 0.993 42.996 42.059 -0.093 0.000 1.151 56 L HN -0.788 7.371 8.230 -0.119 0.000 0.495 57 R N -3.246 117.188 120.500 -0.111 0.000 3.826 57 R HA -0.395 3.952 4.340 -0.108 -0.072 0.295 57 R C 0.121 176.382 176.300 -0.065 0.000 1.200 57 R CA 1.067 57.115 56.100 -0.087 0.000 0.818 57 R CB -2.354 27.919 30.300 -0.045 0.000 1.216 57 R HN 0.189 8.379 8.270 -0.133 0.000 0.513 58 G N -4.118 104.626 108.800 -0.093 0.000 2.283 58 G HA2 -0.409 3.538 3.960 -0.022 0.000 0.280 58 G HA3 -0.409 3.567 3.960 0.026 0.000 0.280 58 G C -0.764 174.140 174.900 0.006 0.000 1.029 58 G CA 0.680 45.767 45.100 -0.021 0.000 0.840 58 G HN 0.305 8.448 8.290 -0.149 0.057 0.505 59 S N 0.000 115.694 115.700 -0.010 0.000 0.000 59 S HA 0.000 4.474 4.470 0.007 0.000 0.000 59 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 59 S CB 0.000 63.203 63.200 0.004 0.000 0.000 59 S HN 0.000 8.161 8.310 -0.027 0.133 0.000