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 2do5_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGYGA WAAQELQAKL AEIGAPIQGN REELVERLQS YTRQTGIVLN DATA SEQUENCE RPSGPSSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -6 G C 0.000 174.901 174.900 0.002 0.000 0.946 -6 G CA 0.000 45.101 45.100 0.001 0.000 0.502 -5 S N 2.214 117.915 115.700 0.002 0.000 2.500 -5 S HA 0.278 4.750 4.470 0.003 0.000 0.301 -5 S C 0.288 174.889 174.600 0.002 0.000 1.092 -5 S CA -0.519 57.683 58.200 0.003 0.000 1.030 -5 S CB 2.076 65.279 63.200 0.005 0.000 1.031 -5 S HN -0.127 8.184 8.310 0.002 0.000 0.483 -4 S N 7.252 122.954 115.700 0.002 0.000 3.455 -4 S HA 0.009 4.479 4.470 -0.001 0.000 0.288 -4 S C -0.253 174.348 174.600 0.001 0.000 1.231 -4 S CA 0.350 58.551 58.200 0.001 0.000 1.031 -4 S CB -0.119 63.081 63.200 0.001 0.000 1.570 -4 S HN 0.389 8.701 8.310 0.003 0.000 0.519 -3 G N 1.996 110.795 108.800 -0.001 0.000 2.329 -3 G HA2 0.306 4.268 3.960 0.002 0.000 0.309 -3 G HA3 0.306 4.266 3.960 -0.001 0.000 0.309 -3 G C -1.073 173.822 174.900 -0.010 0.000 1.110 -3 G CA -0.260 44.839 45.100 -0.002 0.000 0.923 -3 G HN -0.329 7.937 8.290 -0.002 0.022 0.430 -2 S N 3.317 119.009 115.700 -0.014 0.000 2.526 -2 S HA 0.288 4.740 4.470 -0.029 0.000 0.293 -2 S C -0.194 174.378 174.600 -0.047 0.000 1.092 -2 S CA -0.756 57.427 58.200 -0.027 0.000 0.980 -2 S CB 2.712 65.898 63.200 -0.024 0.000 1.048 -2 S HN 0.098 8.404 8.310 -0.008 0.000 0.483 -1 S N 3.893 119.549 115.700 -0.072 0.000 2.624 -1 S HA 0.198 4.592 4.470 -0.128 0.000 0.263 -1 S C 0.261 174.761 174.600 -0.167 0.000 1.287 -1 S CA 0.161 58.284 58.200 -0.128 0.000 0.990 -1 S CB 0.745 63.863 63.200 -0.138 0.000 0.950 -1 S HN 0.145 8.417 8.310 -0.062 0.000 0.561 0 G N -0.186 108.430 108.800 -0.305 0.000 2.326 0 G HA2 -0.037 3.717 3.960 -0.343 0.000 0.478 0 G HA3 -0.037 3.814 3.960 -0.181 0.000 0.478 0 G C -1.837 172.795 174.900 -0.446 0.000 1.551 0 G CA -0.527 44.380 45.100 -0.322 0.000 0.946 0 G HN -0.061 7.983 8.290 -0.410 0.000 0.671 1 Y N 0.643 120.770 120.300 -0.288 0.000 2.882 1 Y HA 0.148 4.196 4.550 -0.838 0.000 0.361 1 Y C -0.047 175.678 175.900 -0.291 0.000 1.058 1 Y CA -1.244 56.519 58.100 -0.562 0.000 1.575 1 Y CB -0.324 37.711 38.460 -0.708 0.000 1.383 1 Y HN 0.308 8.459 8.280 -0.215 0.000 0.515 2 G N -0.960 107.833 108.800 -0.011 0.000 2.524 2 G HA2 -0.005 3.993 3.960 0.064 0.000 0.210 2 G HA3 -0.005 3.979 3.960 0.041 0.000 0.210 2 G C -0.270 174.724 174.900 0.156 0.000 1.187 2 G CA -0.031 45.107 45.100 0.064 0.000 0.825 2 G HN -0.346 7.820 8.290 -0.054 0.092 0.558 3 A N -0.730 122.197 122.820 0.179 0.000 1.985 3 A HA -0.196 4.210 4.320 0.144 0.000 0.223 3 A C 0.611 178.384 177.584 0.314 0.000 1.189 3 A CA 1.405 53.573 52.037 0.218 0.000 0.658 3 A CB -0.585 18.543 19.000 0.214 0.000 0.820 3 A HN -0.100 8.127 8.150 0.128 0.000 0.464 4 W N -3.331 118.010 121.300 0.069 0.000 2.133 4 W HA -0.245 4.449 4.660 0.057 0.000 0.354 4 W C -0.775 175.767 176.519 0.039 0.000 1.317 4 W CA -0.118 57.266 57.345 0.065 0.000 1.386 4 W CB -0.136 29.381 29.460 0.094 0.000 1.281 4 W HN -0.549 8.027 8.180 0.698 0.023 0.648 5 A N -3.140 119.819 122.820 0.231 0.000 2.374 5 A HA 0.307 4.702 4.320 0.125 0.000 0.317 5 A C -0.400 177.256 177.584 0.120 0.000 1.094 5 A CA -1.725 50.388 52.037 0.126 0.000 0.765 5 A CB 3.134 22.163 19.000 0.050 0.000 1.268 5 A HN -0.053 8.215 8.150 0.196 0.000 0.438 6 A N 2.646 125.517 122.820 0.085 0.000 1.929 6 A HA -0.495 3.870 4.320 0.075 0.000 0.221 6 A C 2.123 179.740 177.584 0.055 0.000 1.211 6 A CA 3.406 55.483 52.037 0.066 0.000 0.657 6 A CB -0.742 18.283 19.000 0.041 0.000 0.827 6 A HN 0.727 8.921 8.150 0.074 0.000 0.462 7 Q N -2.574 117.247 119.800 0.035 0.000 2.020 7 Q HA -0.351 3.996 4.340 0.011 0.000 0.202 7 Q C 2.686 178.694 176.000 0.013 0.000 0.982 7 Q CA 3.736 59.547 55.803 0.013 0.000 0.838 7 Q CB -0.436 28.299 28.738 -0.006 0.000 0.899 7 Q HN 0.359 8.643 8.270 0.032 0.005 0.423 8 E N -0.222 119.982 120.200 0.007 0.000 2.012 8 E HA -0.314 3.979 4.350 -0.095 0.000 0.197 8 E C 2.476 179.151 176.600 0.125 0.000 1.007 8 E CA 2.829 59.210 56.400 -0.032 0.000 0.816 8 E CB -1.109 28.484 29.700 -0.178 0.000 0.762 8 E HN -0.668 7.635 8.360 0.008 0.062 0.451 9 L N -1.798 119.598 121.223 0.287 0.000 1.997 9 L HA -0.561 4.038 4.340 0.432 0.000 0.216 9 L C 2.263 179.196 176.870 0.105 0.000 1.074 9 L CA 3.867 58.871 54.840 0.273 0.000 0.763 9 L CB -0.638 41.527 42.059 0.177 0.000 0.890 9 L HN -0.078 8.324 8.230 0.287 0.000 0.434 10 Q N -2.256 117.581 119.800 0.063 0.000 2.061 10 Q HA -0.483 3.861 4.340 0.007 0.000 0.204 10 Q C 2.349 178.354 176.000 0.008 0.000 0.984 10 Q CA 3.172 58.987 55.803 0.021 0.000 0.846 10 Q CB -0.247 28.500 28.738 0.015 0.000 0.902 10 Q HN -0.059 8.255 8.270 0.073 0.000 0.421 11 A N 0.109 122.936 122.820 0.012 0.000 1.849 11 A HA -0.419 3.893 4.320 -0.013 0.000 0.217 11 A C 2.148 179.728 177.584 -0.007 0.000 1.202 11 A CA 3.279 55.312 52.037 -0.006 0.000 0.629 11 A CB -0.904 18.083 19.000 -0.021 0.000 0.834 11 A HN 0.326 8.418 8.150 0.021 0.071 0.447 12 K N -1.581 118.831 120.400 0.020 0.000 2.000 12 K HA -0.358 3.961 4.320 -0.002 0.000 0.218 12 K C 2.489 179.053 176.600 -0.061 0.000 1.053 12 K CA 2.608 58.899 56.287 0.007 0.000 0.946 12 K CB -0.507 32.050 32.500 0.094 0.000 0.723 12 K HN -0.588 7.695 8.250 0.056 0.000 0.446 13 L N -1.831 119.349 121.223 -0.073 0.000 2.011 13 L HA -0.462 3.773 4.340 -0.174 0.000 0.225 13 L C 2.288 179.103 176.870 -0.090 0.000 1.084 13 L CA 3.095 57.870 54.840 -0.110 0.000 0.791 13 L CB -0.732 41.280 42.059 -0.078 0.000 0.898 13 L HN -0.333 7.874 8.230 -0.039 0.000 0.440 14 A N -4.193 118.594 122.820 -0.055 0.000 2.019 14 A HA -0.249 4.224 4.320 -0.044 -0.180 0.219 14 A C 2.086 179.643 177.584 -0.046 0.000 1.164 14 A CA 2.451 54.462 52.037 -0.044 0.000 0.644 14 A CB -0.690 18.293 19.000 -0.029 0.000 0.805 14 A HN -0.069 8.056 8.150 -0.042 0.000 0.449 15 E N -0.845 119.326 120.200 -0.050 0.000 2.077 15 E HA -0.209 4.121 4.350 -0.033 0.000 0.193 15 E C 1.724 178.290 176.600 -0.056 0.000 0.989 15 E CA 2.241 58.614 56.400 -0.044 0.000 0.800 15 E CB 0.075 29.753 29.700 -0.037 0.000 0.746 15 E HN -0.378 7.797 8.360 -0.050 0.155 0.452 16 I N -7.493 113.019 120.570 -0.097 0.000 3.564 16 I HA 0.126 4.250 4.170 -0.078 0.000 0.294 16 I C 0.300 176.368 176.117 -0.083 0.000 1.289 16 I CA 0.020 61.250 61.300 -0.117 0.000 1.325 16 I CB 0.264 38.107 38.000 -0.261 0.000 1.039 16 I HN -0.302 7.838 8.210 -0.117 0.000 0.474 17 G N -0.661 108.099 108.800 -0.067 0.000 2.140 17 G HA2 -0.368 3.571 3.960 -0.035 0.000 0.211 17 G HA3 -0.368 3.573 3.960 -0.033 0.000 0.211 17 G C -0.851 174.020 174.900 -0.047 0.000 1.013 17 G CA -0.571 44.503 45.100 -0.044 0.000 0.705 17 G HN -0.622 7.414 8.290 -0.068 0.213 0.508 18 A N 0.352 123.132 122.820 -0.067 0.000 2.320 18 A HA 0.493 4.786 4.320 -0.044 0.000 0.334 18 A C -2.686 174.871 177.584 -0.045 0.000 1.147 18 A CA -2.734 49.266 52.037 -0.061 0.000 0.820 18 A CB 0.623 19.566 19.000 -0.095 0.000 1.218 18 A HN 0.196 8.199 8.150 -0.082 0.097 0.482 19 P HA 0.116 4.524 4.420 -0.021 0.000 0.271 19 P C -1.306 175.980 177.300 -0.025 0.000 1.226 19 P CA 0.016 63.102 63.100 -0.023 0.000 0.765 19 P CB 0.466 32.157 31.700 -0.016 0.000 0.835 20 I N -3.404 117.154 120.570 -0.020 0.000 3.832 20 I HA 0.194 4.352 4.170 -0.020 0.000 0.324 20 I C -0.527 175.585 176.117 -0.009 0.000 1.447 20 I CA -0.884 60.406 61.300 -0.016 0.000 1.242 20 I CB -0.301 37.691 38.000 -0.013 0.000 1.212 20 I HN -0.180 8.019 8.210 -0.018 0.000 0.415 21 Q N 1.003 120.798 119.800 -0.009 0.000 2.230 21 Q HA 0.203 4.541 4.340 -0.004 0.000 0.253 21 Q C -0.094 175.904 176.000 -0.004 0.000 0.919 21 Q CA -0.598 55.202 55.803 -0.005 0.000 0.908 21 Q CB 1.269 30.004 28.738 -0.005 0.000 1.245 21 Q HN -0.366 7.793 8.270 -0.012 0.104 0.437 22 G N 1.439 110.239 108.800 -0.001 0.000 2.353 22 G HA2 -0.241 3.719 3.960 0.001 0.000 0.615 22 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.615 22 G C -2.184 172.719 174.900 0.003 0.000 1.280 22 G CA -0.960 44.140 45.100 0.000 0.000 1.000 22 G HN 0.043 8.332 8.290 -0.000 0.000 0.516 23 N N -1.186 117.517 118.700 0.005 0.000 2.434 23 N HA 0.175 4.921 4.740 0.009 0.000 0.266 23 N C 0.937 176.454 175.510 0.011 0.000 1.223 23 N CA -0.870 52.185 53.050 0.008 0.000 0.972 23 N CB 1.325 39.818 38.487 0.008 0.000 1.207 23 N HN 0.025 8.407 8.380 0.004 0.000 0.525 24 R N 1.672 122.183 120.500 0.017 0.000 2.136 24 R HA -0.473 3.884 4.340 0.028 0.000 0.242 24 R C 1.318 177.628 176.300 0.018 0.000 1.131 24 R CA 4.482 60.596 56.100 0.024 0.000 0.937 24 R CB -0.075 30.244 30.300 0.032 0.000 0.863 24 R HN 0.673 8.953 8.270 0.018 0.000 0.435 25 E N -2.280 117.929 120.200 0.015 0.000 2.048 25 E HA -0.451 3.907 4.350 0.012 0.000 0.202 25 E C 1.808 178.411 176.600 0.004 0.000 1.021 25 E CA 3.805 60.211 56.400 0.010 0.000 0.825 25 E CB -1.239 28.466 29.700 0.009 0.000 0.756 25 E HN 0.515 8.884 8.360 0.015 0.000 0.454 26 E N -1.602 118.600 120.200 0.003 0.000 2.086 26 E HA -0.276 4.073 4.350 -0.001 0.000 0.200 26 E C 2.733 179.328 176.600 -0.009 0.000 1.012 26 E CA 2.802 59.201 56.400 -0.001 0.000 0.812 26 E CB -0.725 28.974 29.700 -0.001 0.000 0.743 26 E HN 0.158 8.521 8.360 0.005 0.000 0.453 27 L N -1.475 119.742 121.223 -0.010 0.000 1.994 27 L HA -0.413 3.908 4.340 -0.031 0.000 0.208 27 L C 2.315 179.157 176.870 -0.046 0.000 1.071 27 L CA 3.227 58.053 54.840 -0.024 0.000 0.745 27 L CB -0.432 41.622 42.059 -0.009 0.000 0.892 27 L HN -0.199 8.029 8.230 -0.002 0.001 0.431 28 V N -0.365 119.531 119.914 -0.029 0.000 2.231 28 V HA -0.630 3.439 4.120 -0.084 0.000 0.248 28 V C 2.129 178.208 176.094 -0.024 0.000 1.054 28 V CA 5.246 67.525 62.300 -0.036 0.000 1.015 28 V CB -0.218 31.605 31.823 0.000 0.000 0.638 28 V HN 0.215 8.400 8.190 -0.009 0.000 0.444 29 E N -1.331 118.865 120.200 -0.006 0.000 2.097 29 E HA -0.444 3.914 4.350 0.014 0.000 0.196 29 E C 1.835 178.436 176.600 0.003 0.000 1.000 29 E CA 3.014 59.416 56.400 0.004 0.000 0.804 29 E CB -0.443 29.260 29.700 0.004 0.000 0.740 29 E HN -0.076 8.281 8.360 -0.004 0.000 0.454 30 R N -1.018 119.474 120.500 -0.013 0.000 2.103 30 R HA -0.348 3.998 4.340 0.010 0.000 0.234 30 R C 2.374 178.669 176.300 -0.008 0.000 1.132 30 R CA 3.388 59.481 56.100 -0.011 0.000 0.925 30 R CB -0.227 30.053 30.300 -0.034 0.000 0.842 30 R HN -0.535 7.645 8.270 -0.020 0.079 0.430 31 L N -1.927 119.239 121.223 -0.094 0.000 2.051 31 L HA -0.485 3.775 4.340 -0.133 0.000 0.214 31 L C 2.216 179.091 176.870 0.009 0.000 1.076 31 L CA 3.413 58.150 54.840 -0.172 0.000 0.758 31 L CB -0.334 41.380 42.059 -0.574 0.000 0.890 31 L HN -0.349 7.807 8.230 -0.124 0.000 0.433 32 Q N -2.029 117.810 119.800 0.064 0.000 2.096 32 Q HA -0.436 4.043 4.340 0.233 0.000 0.204 32 Q C 2.766 178.820 176.000 0.089 0.000 0.982 32 Q CA 3.388 59.272 55.803 0.135 0.000 0.850 32 Q CB -0.272 28.522 28.738 0.092 0.000 0.901 32 Q HN -0.171 8.106 8.270 0.019 0.005 0.422 33 S N -0.176 115.564 115.700 0.068 0.000 2.355 33 S HA -0.353 4.135 4.470 0.031 0.000 0.222 33 S C 1.500 176.141 174.600 0.068 0.000 1.031 33 S CA 3.312 61.543 58.200 0.053 0.000 0.993 33 S CB 0.022 63.249 63.200 0.045 0.000 0.859 33 S HN 0.030 8.289 8.310 0.057 0.086 0.453 34 Y N 2.280 122.570 120.300 -0.017 0.000 2.049 34 Y HA -0.429 4.114 4.550 -0.012 0.000 0.277 34 Y C 2.363 178.263 175.900 -0.000 0.000 1.143 34 Y CA 3.632 61.722 58.100 -0.016 0.000 1.115 34 Y CB 0.042 38.480 38.460 -0.036 0.000 0.975 34 Y HN 0.464 8.864 8.280 0.201 0.000 0.487 35 T N 2.359 116.921 114.554 0.014 0.000 2.699 35 T HA -0.456 3.745 4.350 -0.249 0.000 0.268 35 T C 1.548 176.180 174.700 -0.114 0.000 1.036 35 T CA 4.469 66.526 62.100 -0.071 0.000 1.147 35 T CB -0.543 68.418 68.868 0.155 0.000 0.862 35 T HN -0.173 8.245 8.240 0.296 0.000 0.446 36 R N -0.822 119.648 120.500 -0.050 0.000 2.081 36 R HA -0.323 3.993 4.340 -0.040 0.000 0.235 36 R C 2.215 178.464 176.300 -0.085 0.000 1.131 36 R CA 2.677 58.748 56.100 -0.049 0.000 0.960 36 R CB -0.148 30.141 30.300 -0.018 0.000 0.856 36 R HN -0.560 7.702 8.270 0.000 0.008 0.436 37 Q N -3.482 116.250 119.800 -0.114 0.000 1.946 37 Q HA -0.153 4.140 4.340 -0.078 0.000 0.199 37 Q C 2.394 178.290 176.000 -0.173 0.000 0.979 37 Q CA 1.944 57.676 55.803 -0.118 0.000 0.834 37 Q CB 0.337 29.018 28.738 -0.095 0.000 0.899 37 Q HN -0.079 8.049 8.270 -0.107 0.077 0.431 38 T N -5.193 109.167 114.554 -0.323 0.000 2.652 38 T HA -0.268 3.952 4.350 -0.217 0.000 0.267 38 T C 1.371 175.937 174.700 -0.223 0.000 1.039 38 T CA 2.002 63.901 62.100 -0.337 0.000 1.153 38 T CB 0.949 69.420 68.868 -0.661 0.000 0.863 38 T HN 0.028 7.999 8.240 -0.449 0.000 0.428 39 G N 2.119 110.782 108.800 -0.228 0.000 2.141 39 G HA2 -0.312 3.691 3.960 -0.091 0.000 0.195 39 G HA3 -0.312 3.595 3.960 -0.089 0.000 0.195 39 G C -1.216 173.638 174.900 -0.076 0.000 1.012 39 G CA -0.356 44.675 45.100 -0.115 0.000 0.696 39 G HN -0.057 7.938 8.290 -0.318 0.105 0.508 40 I N 1.415 121.928 120.570 -0.094 0.000 2.460 40 I HA 0.092 4.276 4.170 0.022 0.000 0.277 40 I C -0.633 175.546 176.117 0.103 0.000 1.057 40 I CA -1.250 60.059 61.300 0.015 0.000 1.179 40 I CB 0.550 38.581 38.000 0.052 0.000 1.329 40 I HN -0.760 7.324 8.210 -0.209 0.000 0.478 41 V N 7.239 127.212 119.914 0.099 0.000 2.788 41 V HA -0.283 3.953 4.120 0.193 0.000 0.307 41 V C -0.022 176.198 176.094 0.210 0.000 1.069 41 V CA 1.544 63.937 62.300 0.156 0.000 1.173 41 V CB 0.385 32.270 31.823 0.102 0.000 0.925 41 V HN 0.234 8.461 8.190 0.062 0.000 0.492 42 L N 7.072 128.481 121.223 0.311 0.000 2.332 42 L HA 0.285 4.773 4.340 0.247 0.000 0.269 42 L C -0.940 176.177 176.870 0.412 0.000 1.016 42 L CA -1.067 53.967 54.840 0.324 0.000 0.809 42 L CB 1.582 43.813 42.059 0.286 0.000 1.280 42 L HN 0.019 8.496 8.230 0.411 0.000 0.447 43 N N 0.279 119.206 118.700 0.378 0.000 2.225 43 N HA 0.203 5.212 4.740 0.448 0.000 0.298 43 N C -1.166 174.514 175.510 0.284 0.000 1.076 43 N CA -1.194 52.068 53.050 0.354 0.000 0.792 43 N CB 1.694 40.291 38.487 0.184 0.000 1.498 43 N HN -0.036 8.525 8.380 0.302 0.000 0.474 44 R N 1.608 122.226 120.500 0.197 0.000 2.644 44 R HA -0.128 3.622 4.340 -0.983 0.000 0.265 44 R C -1.285 174.873 176.300 -0.236 0.000 0.985 44 R CA -0.402 55.493 56.100 -0.340 0.000 1.097 44 R CB -0.155 29.944 30.300 -0.335 0.000 0.931 44 R HN 0.266 8.744 8.270 0.346 0.000 0.419 45 P HA 0.002 4.352 4.420 -0.116 0.000 0.272 45 P C -0.570 176.645 177.300 -0.141 0.000 1.240 45 P CA -0.226 62.761 63.100 -0.188 0.000 0.791 45 P CB 0.643 32.219 31.700 -0.207 0.000 0.978 46 S N -1.882 113.765 115.700 -0.088 0.000 3.427 46 S HA -0.293 4.148 4.470 -0.048 0.000 0.373 46 S C 0.425 174.987 174.600 -0.063 0.000 0.973 46 S CA 1.113 59.273 58.200 -0.066 0.000 1.218 46 S CB -0.269 62.890 63.200 -0.068 0.000 0.912 46 S HN 0.296 8.561 8.310 -0.074 0.000 0.483 47 G N 0.790 109.559 108.800 -0.053 0.000 2.543 47 G HA2 0.277 4.210 3.960 -0.045 0.000 0.221 47 G HA3 0.277 4.216 3.960 -0.035 0.000 0.221 47 G C -2.662 172.227 174.900 -0.017 0.000 1.902 47 G CA 0.020 45.097 45.100 -0.038 0.000 0.838 47 G HN -0.002 8.256 8.290 -0.048 0.003 0.650 48 P HA 0.196 4.617 4.420 0.002 0.000 0.266 48 P C -1.637 175.663 177.300 0.000 0.000 1.419 48 P CA 0.511 63.612 63.100 0.003 0.000 1.112 48 P CB -1.378 30.330 31.700 0.014 0.000 1.438 49 S N 4.612 120.310 115.700 -0.004 0.000 2.552 49 S HA 0.114 4.584 4.470 -0.001 0.000 0.272 49 S C -1.291 173.306 174.600 -0.005 0.000 1.150 49 S CA -0.411 57.786 58.200 -0.004 0.000 0.849 49 S CB 1.771 64.966 63.200 -0.009 0.000 1.113 49 S HN -0.233 8.073 8.310 -0.006 0.000 0.458 50 S N 0.602 116.300 115.700 -0.004 0.000 2.541 50 S HA 0.317 4.784 4.470 -0.005 0.000 0.280 50 S C -0.200 174.397 174.600 -0.004 0.000 1.112 50 S CA 0.067 58.265 58.200 -0.004 0.000 0.925 50 S CB 0.429 63.628 63.200 -0.002 0.000 1.067 50 S HN 0.309 8.618 8.310 -0.003 0.000 0.479 51 G N 0.000 108.797 108.800 -0.005 0.000 5.446 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 51 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 51 G HN 0.000 8.287 8.290 -0.005 0.000 0.925