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 1gau_1_A DATA FIRST_RESID 1 DATA SEQUENCE KRAGTVCSNC QTSTTTLWRR SPMGDPVCNA CGLYYKLHQV NRPLTMRKDG DATA SEQUENCE IQTRNRKVSS 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 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 1 K C 0.000 176.553 176.600 -0.078 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 2 R N 0.038 120.491 120.500 -0.078 0.000 2.120 2 R HA -0.157 4.051 4.340 -0.220 0.000 0.234 2 R C -0.188 176.015 176.300 -0.162 0.000 1.123 2 R CA 0.774 56.784 56.100 -0.151 0.000 0.975 2 R CB -0.071 30.178 30.300 -0.085 0.000 0.866 2 R HN -0.017 8.226 8.270 -0.045 0.000 0.446 3 A N -1.775 121.002 122.820 -0.072 0.000 2.565 3 A HA -0.166 4.146 4.320 -0.015 0.000 0.237 3 A C 1.219 178.753 177.584 -0.083 0.000 1.053 3 A CA 1.248 53.258 52.037 -0.045 0.000 0.755 3 A CB 0.069 19.060 19.000 -0.014 0.000 0.980 3 A HN -0.205 7.899 8.150 -0.044 0.020 0.506 4 G N 4.011 112.768 108.800 -0.073 0.000 2.313 4 G HA2 -0.184 3.747 3.960 -0.048 0.000 0.215 4 G HA3 -0.184 3.723 3.960 -0.087 0.000 0.215 4 G C 0.177 174.991 174.900 -0.143 0.000 1.023 4 G CA 0.339 45.388 45.100 -0.084 0.000 0.626 4 G HN 0.234 8.502 8.290 -0.037 0.000 0.503 5 T N 7.462 121.847 114.554 -0.282 0.000 2.891 5 T HA -0.055 4.075 4.350 -0.367 0.000 0.258 5 T C -0.564 173.928 174.700 -0.348 0.000 0.942 5 T CA 1.422 63.224 62.100 -0.497 0.000 1.200 5 T CB -1.068 67.170 68.868 -1.049 0.000 0.922 5 T HN -0.376 7.606 8.240 -0.292 0.083 0.585 6 V N 0.579 120.433 119.914 -0.100 0.000 2.432 6 V HA 0.088 4.460 4.120 0.208 -0.127 0.271 6 V C -0.728 175.480 176.094 0.190 0.000 1.046 6 V CA -2.866 59.493 62.300 0.099 0.000 0.945 6 V CB -0.408 31.448 31.823 0.056 0.000 0.992 6 V HN -0.284 7.840 8.190 -0.110 0.000 0.471 7 C N 8.151 127.710 119.300 0.432 0.000 2.409 7 C HA -0.249 4.799 4.460 0.541 -0.264 0.398 7 C C 1.752 176.844 174.990 0.171 0.000 1.507 7 C CA 0.239 59.484 59.018 0.379 0.000 1.460 7 C CB -0.652 27.232 27.740 0.239 0.000 2.472 7 C HN 0.267 8.727 8.230 0.570 0.112 0.614 8 S N 8.108 123.887 115.700 0.132 0.000 2.547 8 S HA -0.169 4.334 4.470 0.055 0.000 0.235 8 S C 0.162 174.794 174.600 0.054 0.000 0.980 8 S CA 2.806 61.047 58.200 0.068 0.000 0.941 8 S CB -0.066 63.161 63.200 0.046 0.000 0.763 8 S HN 0.220 8.626 8.310 0.161 0.000 0.532 9 N N -2.098 116.639 118.700 0.062 0.000 2.348 9 N HA 0.167 4.926 4.740 0.032 0.000 0.183 9 N C -0.818 174.702 175.510 0.018 0.000 1.094 9 N CA 0.931 54.003 53.050 0.036 0.000 0.885 9 N CB 2.136 40.645 38.487 0.038 0.000 1.065 9 N HN -0.669 7.690 8.380 0.088 0.074 0.472 10 C N -4.269 115.048 119.300 0.028 0.000 3.613 10 C HA 0.371 4.829 4.460 -0.002 0.000 0.277 10 C C -1.152 173.857 174.990 0.032 0.000 2.235 10 C CA -1.891 57.132 59.018 0.008 0.000 1.657 10 C CB 0.330 28.058 27.740 -0.021 0.000 3.412 10 C HN -0.728 7.439 8.230 0.056 0.097 0.432 11 Q N -1.651 118.185 119.800 0.061 0.000 2.426 11 Q HA -0.557 3.909 4.340 0.095 -0.070 0.254 11 Q C -1.351 174.708 176.000 0.099 0.000 1.017 11 Q CA 1.542 57.391 55.803 0.077 0.000 1.083 11 Q CB -2.950 25.815 28.738 0.045 0.000 1.552 11 Q HN 0.396 8.644 8.270 0.064 0.061 0.532 12 T N -0.526 114.091 114.554 0.105 0.000 2.884 12 T HA -0.058 4.335 4.350 0.071 0.000 0.298 12 T C 0.998 175.845 174.700 0.245 0.000 0.998 12 T CA -0.553 61.603 62.100 0.093 0.000 1.124 12 T CB 0.726 69.585 68.868 -0.015 0.000 0.931 12 T HN -0.850 7.383 8.240 0.090 0.062 0.531 13 S N 7.111 122.945 115.700 0.224 0.000 2.492 13 S HA 0.217 5.158 4.470 0.494 -0.175 0.218 13 S C -0.028 174.829 174.600 0.428 0.000 1.016 13 S CA 1.076 59.488 58.200 0.354 0.000 0.916 13 S CB 0.928 64.236 63.200 0.180 0.000 0.791 13 S HN 0.404 8.795 8.310 0.136 0.000 0.513 14 T N 0.624 115.288 114.554 0.184 0.000 2.758 14 T HA 0.247 4.716 4.350 0.199 0.000 0.285 14 T C -1.449 173.151 174.700 -0.166 0.000 0.981 14 T CA -1.104 61.045 62.100 0.082 0.000 0.965 14 T CB 1.430 70.322 68.868 0.041 0.000 0.927 14 T HN -0.777 7.529 8.240 0.110 0.000 0.448 15 T N 2.453 116.777 114.554 -0.384 0.000 2.896 15 T HA 0.340 4.437 4.350 -0.422 0.000 0.297 15 T C -0.553 173.913 174.700 -0.390 0.000 1.108 15 T CA -2.717 59.012 62.100 -0.619 0.000 1.004 15 T CB 3.155 71.203 68.868 -1.365 0.000 1.159 15 T HN 0.096 8.202 8.240 -0.224 0.000 0.499 16 T N -2.919 111.468 114.554 -0.279 0.000 2.978 16 T HA -0.054 4.233 4.350 -0.104 0.000 0.262 16 T C 0.123 174.747 174.700 -0.126 0.000 1.063 16 T CA 1.509 63.521 62.100 -0.147 0.000 1.140 16 T CB 0.448 69.257 68.868 -0.098 0.000 0.886 16 T HN 0.172 8.240 8.240 -0.286 0.000 0.470 17 L N 0.690 121.805 121.223 -0.181 0.000 2.529 17 L HA 0.303 4.635 4.340 -0.013 0.000 0.258 17 L C -1.802 175.024 176.870 -0.072 0.000 1.032 17 L CA -0.966 53.828 54.840 -0.076 0.000 0.899 17 L CB 1.241 43.277 42.059 -0.037 0.000 1.174 17 L HN -0.606 7.462 8.230 -0.270 0.000 0.458 18 W N 3.472 124.776 121.300 0.007 0.000 2.692 18 W HA -0.187 4.476 4.660 0.005 0.000 0.339 18 W C -0.661 175.859 176.519 0.002 0.000 1.415 18 W CA 0.656 58.003 57.345 0.004 0.000 1.389 18 W CB 0.237 29.698 29.460 0.002 0.000 1.492 18 W HN 0.163 8.433 8.180 0.150 0.000 0.545 19 R N 4.689 125.359 120.500 0.282 0.000 2.312 19 R HA 0.331 4.754 4.340 0.138 0.000 0.311 19 R C -0.799 175.601 176.300 0.166 0.000 1.004 19 R CA -1.216 54.984 56.100 0.166 0.000 0.902 19 R CB 1.637 31.992 30.300 0.092 0.000 1.073 19 R HN -0.284 8.142 8.270 0.261 0.000 0.457 20 R N 4.708 125.270 120.500 0.103 0.000 2.207 20 R HA 0.125 4.507 4.340 0.069 0.000 0.334 20 R C -0.417 175.902 176.300 0.032 0.000 1.013 20 R CA -1.236 54.900 56.100 0.060 0.000 0.858 20 R CB 0.330 30.647 30.300 0.030 0.000 1.094 20 R HN 0.361 8.685 8.270 0.088 0.000 0.457 21 S N 5.407 121.119 115.700 0.021 0.000 2.565 21 S HA 0.283 4.748 4.470 -0.009 0.000 0.276 21 S C 0.634 175.228 174.600 -0.009 0.000 1.326 21 S CA -2.399 55.798 58.200 -0.005 0.000 1.045 21 S CB 1.500 64.688 63.200 -0.021 0.000 0.918 21 S HN -0.270 7.948 8.310 0.030 0.110 0.505 22 P HA -0.114 4.302 4.420 -0.008 0.000 0.216 22 P C 0.137 177.430 177.300 -0.013 0.000 1.153 22 P CA 1.960 65.053 63.100 -0.011 0.000 0.858 22 P CB 0.105 31.799 31.700 -0.011 0.000 0.789 23 M N -4.498 115.091 119.600 -0.017 0.000 2.358 23 M HA -0.137 4.336 4.480 -0.013 0.000 0.264 23 M C 0.905 177.196 176.300 -0.014 0.000 1.064 23 M CA 0.994 56.284 55.300 -0.015 0.000 1.093 23 M CB 0.475 33.064 32.600 -0.019 0.000 1.401 23 M HN -0.606 7.662 8.290 -0.023 0.008 0.440 24 G N -1.798 106.993 108.800 -0.015 0.000 2.327 24 G HA2 -0.225 3.750 3.960 -0.018 0.000 0.159 24 G HA3 -0.225 3.725 3.960 -0.018 0.000 0.159 24 G C -1.564 173.327 174.900 -0.015 0.000 1.056 24 G CA -0.710 44.380 45.100 -0.017 0.000 0.751 24 G HN -0.334 7.768 8.290 -0.014 0.180 0.488 25 D N 1.327 121.722 120.400 -0.008 0.000 2.420 25 D HA 0.386 5.026 4.640 -0.001 0.000 0.255 25 D C -1.935 174.385 176.300 0.033 0.000 1.185 25 D CA -1.768 52.234 54.000 0.004 0.000 0.904 25 D CB 1.521 42.322 40.800 0.002 0.000 1.102 25 D HN -0.600 7.766 8.370 -0.007 0.000 0.534 26 P HA 0.104 4.742 4.420 0.111 -0.152 0.269 26 P C -1.131 176.337 177.300 0.279 0.000 1.263 26 P CA -0.202 62.950 63.100 0.087 0.000 0.813 26 P CB -0.675 30.950 31.700 -0.125 0.000 0.868 27 V N 0.171 120.271 119.914 0.311 0.000 2.487 27 V HA 0.587 4.903 4.120 0.327 0.000 0.298 27 V C -0.330 175.872 176.094 0.179 0.000 1.028 27 V CA -3.142 59.317 62.300 0.265 0.000 0.860 27 V CB 2.501 34.390 31.823 0.110 0.000 0.991 27 V HN 0.223 8.559 8.190 0.244 0.000 0.427 28 C N 4.946 124.205 119.300 -0.068 0.000 2.465 28 C HA -0.278 3.714 4.460 -0.779 0.000 0.402 28 C C 1.477 176.359 174.990 -0.179 0.000 1.448 28 C CA -0.314 58.431 59.018 -0.455 0.000 1.589 28 C CB -1.299 26.101 27.740 -0.567 0.000 2.535 28 C HN 0.440 8.674 8.230 0.006 0.000 0.600 29 N N 6.622 125.224 118.700 -0.163 0.000 2.111 29 N HA -0.550 4.184 4.740 -0.010 0.000 0.197 29 N C 1.129 176.624 175.510 -0.024 0.000 1.011 29 N CA 4.421 57.436 53.050 -0.057 0.000 0.880 29 N CB -0.123 38.326 38.487 -0.064 0.000 1.031 29 N HN 0.289 8.425 8.380 -0.244 0.098 0.444 30 A N 0.453 123.241 122.820 -0.053 0.000 1.892 30 A HA -0.295 4.044 4.320 0.032 0.000 0.218 30 A C 2.258 179.882 177.584 0.067 0.000 1.188 30 A CA 2.908 54.948 52.037 0.006 0.000 0.631 30 A CB -0.853 18.129 19.000 -0.030 0.000 0.822 30 A HN -0.007 8.060 8.150 -0.117 0.013 0.447 31 C N -2.161 117.157 119.300 0.031 0.000 2.425 31 C HA -0.268 4.237 4.460 0.075 0.000 0.277 31 C C 3.026 178.107 174.990 0.151 0.000 1.280 31 C CA 3.836 62.899 59.018 0.075 0.000 1.744 31 C CB -1.590 26.172 27.740 0.035 0.000 1.989 31 C HN 0.191 8.315 8.230 -0.024 0.091 0.491 32 G N 0.355 109.216 108.800 0.102 0.000 2.414 32 G HA2 -0.289 3.730 3.960 0.099 0.000 0.215 32 G HA3 -0.289 3.711 3.960 0.067 0.000 0.215 32 G C 0.710 175.713 174.900 0.172 0.000 1.188 32 G CA 1.880 47.046 45.100 0.111 0.000 0.783 32 G HN -0.675 7.548 8.290 0.058 0.101 0.537 33 L N 1.844 123.146 121.223 0.131 0.000 1.970 33 L HA -0.480 3.916 4.340 0.092 0.000 0.212 33 L C 1.731 178.700 176.870 0.165 0.000 1.071 33 L CA 3.050 57.960 54.840 0.117 0.000 0.751 33 L CB -0.345 41.759 42.059 0.075 0.000 0.889 33 L HN 0.255 8.542 8.230 0.096 0.000 0.432 34 Y N -1.371 118.980 120.300 0.084 0.000 2.139 34 Y HA -0.583 4.019 4.550 0.086 0.000 0.282 34 Y C 1.396 177.369 175.900 0.121 0.000 1.179 34 Y CA 3.654 61.811 58.100 0.095 0.000 1.161 34 Y CB -0.171 38.337 38.460 0.079 0.000 0.970 34 Y HN -0.273 8.178 8.280 0.285 0.000 0.511 35 Y N -0.645 119.842 120.300 0.312 0.000 2.114 35 Y HA -0.451 4.491 4.550 0.295 -0.215 0.282 35 Y C 1.785 177.750 175.900 0.107 0.000 1.165 35 Y CA 3.434 61.664 58.100 0.216 0.000 1.148 35 Y CB 0.252 38.793 38.460 0.134 0.000 0.972 35 Y HN -0.417 8.081 8.280 0.497 0.081 0.504 36 K N -1.687 118.846 120.400 0.222 0.000 2.097 36 K HA -0.348 4.033 4.320 0.102 0.000 0.205 36 K C 1.974 178.529 176.600 -0.074 0.000 1.050 36 K CA 2.441 58.777 56.287 0.081 0.000 0.938 36 K CB -0.394 32.156 32.500 0.085 0.000 0.718 36 K HN -0.620 7.714 8.250 0.277 0.082 0.442 37 L N -1.926 119.221 121.223 -0.127 0.000 2.010 37 L HA -0.362 3.811 4.340 -0.277 0.000 0.219 37 L C 2.184 178.767 176.870 -0.478 0.000 1.077 37 L CA 2.625 57.284 54.840 -0.302 0.000 0.773 37 L CB -0.026 41.810 42.059 -0.371 0.000 0.892 37 L HN -0.215 7.901 8.230 -0.063 0.077 0.436 38 H N -6.434 112.477 119.070 -0.264 0.000 2.785 38 H HA 0.159 4.620 4.556 -0.158 0.000 0.268 38 H C -0.988 174.214 175.328 -0.210 0.000 1.153 38 H CA -0.622 55.307 56.048 -0.199 0.000 1.111 38 H CB 1.368 31.022 29.762 -0.180 0.000 1.633 38 H HN -0.771 7.430 8.280 -0.132 0.000 0.576 39 Q N -1.453 118.229 119.800 -0.197 0.000 2.461 39 Q HA -0.355 3.814 4.340 -0.450 -0.099 0.273 39 Q C -1.499 174.165 176.000 -0.560 0.000 1.163 39 Q CA 1.263 56.855 55.803 -0.351 0.000 0.929 39 Q CB -1.693 26.966 28.738 -0.131 0.000 1.334 39 Q HN 0.090 8.057 8.270 -0.176 0.198 0.499 40 V N -10.166 109.394 119.914 -0.589 0.000 3.087 40 V HA 0.436 4.340 4.120 -0.360 0.000 0.311 40 V C -1.606 174.306 176.094 -0.303 0.000 1.333 40 V CA -3.472 58.601 62.300 -0.378 0.000 1.054 40 V CB 3.616 35.385 31.823 -0.090 0.000 1.123 40 V HN -0.977 6.923 8.190 -0.449 0.021 0.473 41 N N 0.550 119.244 118.700 -0.010 0.000 2.240 41 N HA -0.206 4.683 4.740 0.248 0.000 0.250 41 N C -1.041 174.516 175.510 0.079 0.000 1.316 41 N CA 0.387 53.501 53.050 0.108 0.000 0.894 41 N CB 0.273 38.792 38.487 0.052 0.000 1.101 41 N HN 0.056 8.432 8.380 -0.006 0.000 0.491 42 R N -4.212 116.233 120.500 -0.093 0.000 2.569 42 R HA 0.304 3.846 4.340 -1.330 0.000 0.293 42 R C -2.947 173.052 176.300 -0.501 0.000 1.186 42 R CA -2.110 53.624 56.100 -0.609 0.000 0.956 42 R CB 0.335 30.433 30.300 -0.336 0.000 1.196 42 R HN 0.133 8.382 8.270 -0.036 0.000 0.444 43 P HA 0.095 4.400 4.420 -0.191 0.000 0.267 43 P C 0.083 177.231 177.300 -0.253 0.000 1.209 43 P CA -0.447 62.476 63.100 -0.294 0.000 0.763 43 P CB 0.686 32.252 31.700 -0.224 0.000 0.816 44 L N -0.890 120.244 121.223 -0.148 0.000 2.737 44 L HA 0.389 4.658 4.340 -0.119 0.000 0.236 44 L C 0.655 177.483 176.870 -0.070 0.000 1.219 44 L CA 0.242 55.020 54.840 -0.103 0.000 1.021 44 L CB -1.323 40.696 42.059 -0.067 0.000 1.291 44 L HN -0.202 7.957 8.230 -0.119 0.000 0.470 45 T N -2.165 112.346 114.554 -0.072 0.000 3.098 45 T HA -0.178 4.150 4.350 -0.036 0.000 0.266 45 T C 0.644 175.325 174.700 -0.031 0.000 1.145 45 T CA 2.327 64.401 62.100 -0.043 0.000 1.092 45 T CB -0.112 68.733 68.868 -0.038 0.000 0.908 45 T HN 0.141 8.226 8.240 -0.096 0.097 0.526 46 M N -1.343 118.236 119.600 -0.034 0.000 2.382 46 M HA 0.035 4.508 4.480 -0.012 0.000 0.247 46 M C 0.052 176.339 176.300 -0.022 0.000 1.104 46 M CA 0.341 55.630 55.300 -0.018 0.000 1.030 46 M CB 1.126 33.724 32.600 -0.004 0.000 1.424 46 M HN -0.234 7.951 8.290 -0.052 0.074 0.486 47 R N -0.249 120.232 120.500 -0.031 0.000 2.577 47 R HA 0.094 4.551 4.340 -0.034 -0.137 0.269 47 R C -0.349 175.938 176.300 -0.022 0.000 1.084 47 R CA 0.465 56.546 56.100 -0.032 0.000 1.163 47 R CB 1.343 31.620 30.300 -0.039 0.000 1.100 47 R HN -0.656 7.432 8.270 -0.038 0.160 0.547 48 K N -1.475 118.913 120.400 -0.019 0.000 2.234 48 K HA 0.231 4.546 4.320 -0.009 0.000 0.263 48 K C -1.319 175.278 176.600 -0.005 0.000 1.006 48 K CA -0.814 55.466 56.287 -0.011 0.000 0.854 48 K CB 2.722 35.216 32.500 -0.010 0.000 1.497 48 K HN 0.091 8.366 8.250 -0.025 -0.040 0.417 49 D N -2.431 117.970 120.400 0.001 0.000 2.363 49 D HA -0.071 4.577 4.640 0.013 0.000 0.220 49 D C -0.285 176.021 176.300 0.009 0.000 0.994 49 D CA 0.659 54.664 54.000 0.008 0.000 0.890 49 D CB 0.170 40.976 40.800 0.010 0.000 0.906 49 D HN 0.048 8.418 8.370 -0.000 0.000 0.530 50 G N -1.119 107.681 108.800 0.001 0.000 2.620 50 G HA2 0.080 4.043 3.960 0.006 0.000 0.301 50 G HA3 0.080 4.040 3.960 0.001 0.000 0.301 50 G C -1.356 173.536 174.900 -0.014 0.000 1.347 50 G CA -0.787 44.313 45.100 -0.001 0.000 0.971 50 G HN -0.558 7.674 8.290 -0.003 0.056 0.488 51 I N 1.255 121.813 120.570 -0.020 0.000 2.828 51 I HA -0.207 3.930 4.170 -0.054 0.000 0.292 51 I C 0.195 176.296 176.117 -0.028 0.000 1.206 51 I CA 0.976 62.253 61.300 -0.038 0.000 1.420 51 I CB -0.418 37.556 38.000 -0.044 0.000 1.368 51 I HN 0.178 8.381 8.210 -0.012 0.000 0.556 52 Q N 6.341 126.123 119.800 -0.030 0.000 2.417 52 Q HA 0.003 4.335 4.340 -0.015 0.000 0.241 52 Q C -0.690 175.299 176.000 -0.019 0.000 1.008 52 Q CA 1.000 56.791 55.803 -0.020 0.000 0.901 52 Q CB 0.772 29.499 28.738 -0.018 0.000 1.259 52 Q HN 0.023 8.269 8.270 -0.039 0.000 0.489 53 T N -0.974 113.572 114.554 -0.012 0.000 2.802 53 T HA 0.459 4.801 4.350 -0.013 0.000 0.311 53 T C -1.680 173.016 174.700 -0.007 0.000 1.405 53 T CA -0.497 61.596 62.100 -0.011 0.000 1.016 53 T CB 1.210 70.073 68.868 -0.010 0.000 1.352 53 T HN 0.033 8.267 8.240 -0.010 0.000 0.498 54 R N 0.851 121.348 120.500 -0.006 0.000 3.132 54 R HA 0.249 4.587 4.340 -0.003 0.000 0.257 54 R C -1.563 174.735 176.300 -0.003 0.000 1.203 54 R CA -1.009 55.089 56.100 -0.003 0.000 1.008 54 R CB 1.140 31.438 30.300 -0.003 0.000 1.378 54 R HN 0.185 8.451 8.270 -0.007 0.000 0.448 55 N N 2.638 121.336 118.700 -0.002 0.000 2.394 55 N HA -0.182 4.557 4.740 -0.002 0.000 0.288 55 N C -0.566 174.942 175.510 -0.002 0.000 1.272 55 N CA 0.402 53.451 53.050 -0.002 0.000 1.004 55 N CB -0.029 38.458 38.487 -0.001 0.000 1.393 55 N HN 0.098 8.477 8.380 -0.002 0.000 0.488 56 R N 3.935 124.434 120.500 -0.002 0.000 2.740 56 R HA -0.207 4.131 4.340 -0.004 0.000 0.263 56 R C -0.197 176.101 176.300 -0.002 0.000 0.997 56 R CA 0.216 56.315 56.100 -0.003 0.000 1.108 56 R CB 0.594 30.892 30.300 -0.002 0.000 0.969 56 R HN -0.355 7.914 8.270 -0.002 0.000 0.431 57 K N 2.835 123.234 120.400 -0.002 0.000 2.491 57 K HA -0.222 4.097 4.320 -0.002 0.000 0.279 57 K C 0.136 176.735 176.600 -0.001 0.000 1.026 57 K CA 0.156 56.442 56.287 -0.002 0.000 1.070 57 K CB 0.404 32.903 32.500 -0.002 0.000 0.887 57 K HN 0.106 8.355 8.250 -0.003 0.000 0.481 58 V N 4.370 124.283 119.914 -0.001 0.000 2.678 58 V HA -0.160 3.960 4.120 -0.001 0.000 0.304 58 V C 0.919 177.013 176.094 -0.000 0.000 1.086 58 V CA 1.078 63.377 62.300 -0.001 0.000 1.246 58 V CB 0.839 32.662 31.823 -0.001 0.000 0.861 58 V HN 0.234 8.423 8.190 -0.001 0.000 0.491 59 S N 8.322 124.022 115.700 -0.000 0.000 4.117 59 S HA -0.019 4.451 4.470 0.000 0.000 0.191 59 S C -0.426 174.174 174.600 0.000 0.000 1.308 59 S CA -0.059 58.141 58.200 0.000 0.000 0.906 59 S CB -0.994 62.206 63.200 0.001 0.000 1.565 59 S HN 0.285 8.595 8.310 -0.000 0.000 0.439 60 S N 0.000 115.700 115.700 0.000 0.000 2.498 60 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 60 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 60 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 60 S HN 0.000 8.251 8.310 -0.000 0.059 0.517