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 2a05_1_A DATA FIRST_RESID 187 DATA SEQUENCE GScAScPNNc ENGLcTNScD FEDLLSNcES LKTSAGcKHE LLKTKcQATc DATA SEQUENCE LcEDKIH 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 187 G HA2 0.000 nan 3.960 nan 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 187 G C 0.000 174.899 174.900 -0.001 0.000 0.946 187 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 188 S N -0.116 115.583 115.700 -0.001 0.000 2.589 188 S HA -0.066 4.404 4.470 -0.001 0.000 0.265 188 S C 0.489 175.089 174.600 -0.001 0.000 1.342 188 S CA 1.332 59.532 58.200 -0.001 0.000 1.005 188 S CB 0.690 63.889 63.200 -0.001 0.000 0.909 188 S HN 0.220 8.530 8.310 -0.001 0.000 0.555 189 c N -3.001 115.599 118.600 -0.001 0.000 4.570 189 c HA -0.354 4.216 4.570 -0.000 0.000 0.280 189 c C 0.904 174.994 174.090 -0.000 0.000 1.622 189 c CA 0.554 56.883 56.329 -0.000 0.000 1.837 189 c CB -3.123 39.388 42.510 0.001 0.000 1.869 189 c HN 0.871 9.100 8.230 -0.001 0.000 0.686 190 A N 0.005 122.825 122.820 -0.001 0.000 1.933 190 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 190 A C 1.481 179.065 177.584 -0.001 0.000 1.175 190 A CA 3.023 55.059 52.037 -0.001 0.000 0.628 190 A CB -0.025 18.974 19.000 -0.001 0.000 0.814 190 A HN -0.305 7.722 8.150 -0.001 0.122 0.444 191 S N -3.111 112.588 115.700 -0.001 0.000 2.501 191 S HA -0.117 4.352 4.470 -0.001 0.000 0.220 191 S C -0.199 174.401 174.600 -0.001 0.000 0.997 191 S CA 1.054 59.253 58.200 -0.002 0.000 0.919 191 S CB 0.254 63.453 63.200 -0.003 0.000 0.778 191 S HN 0.310 8.606 8.310 -0.001 0.013 0.523 192 c N -3.007 115.593 118.600 -0.000 0.000 3.421 192 c HA 0.373 4.944 4.570 0.001 0.000 0.194 192 c C -1.583 172.508 174.090 0.001 0.000 1.418 192 c CA -3.646 52.684 56.329 0.001 0.000 1.226 192 c CB -0.742 41.769 42.510 0.000 0.000 1.875 192 c HN -0.394 7.671 8.230 -0.000 0.165 0.561 193 P HA -0.108 4.355 4.420 0.002 -0.042 0.221 193 P C -0.593 176.708 177.300 0.003 0.000 1.145 193 P CA 1.724 64.825 63.100 0.002 0.000 0.795 193 P CB 0.058 31.759 31.700 0.002 0.000 0.775 194 N N -2.539 116.163 118.700 0.003 0.000 2.398 194 N HA 0.040 4.782 4.740 0.004 0.000 0.188 194 N C -1.083 174.430 175.510 0.005 0.000 1.122 194 N CA 0.195 53.248 53.050 0.004 0.000 0.866 194 N CB 0.057 38.547 38.487 0.004 0.000 0.970 194 N HN 0.251 8.591 8.380 0.003 0.042 0.462 195 N N -0.347 118.355 118.700 0.004 0.000 2.629 195 N HA 0.114 4.858 4.740 0.006 0.000 0.277 195 N C -2.552 172.961 175.510 0.004 0.000 1.188 195 N CA 0.528 53.581 53.050 0.005 0.000 0.835 195 N CB 2.630 41.121 38.487 0.006 0.000 1.420 195 N HN -0.192 7.999 8.380 0.003 0.191 0.542 196 c N 4.464 123.066 118.600 0.004 0.000 3.296 196 c HA 0.574 5.400 4.570 0.002 -0.255 0.317 196 c C -0.037 174.056 174.090 0.004 0.000 1.040 196 c CA -0.631 55.700 56.329 0.003 0.000 1.352 196 c CB 0.187 42.699 42.510 0.002 0.000 1.797 196 c HN 0.670 8.903 8.230 0.005 0.000 0.552 197 E N 5.402 125.605 120.200 0.004 0.000 2.110 197 E HA -0.286 4.068 4.350 0.006 0.000 0.193 197 E C -0.016 176.586 176.600 0.003 0.000 0.988 197 E CA 2.126 58.529 56.400 0.005 0.000 0.804 197 E CB 0.533 30.236 29.700 0.005 0.000 0.745 197 E HN 0.241 8.603 8.360 0.004 0.000 0.458 198 N N -3.906 114.796 118.700 0.002 0.000 2.498 198 N HA 0.039 4.780 4.740 0.001 0.000 0.272 198 N C -1.241 174.269 175.510 0.000 0.000 1.534 198 N CA 0.315 53.366 53.050 0.001 0.000 0.873 198 N CB 0.969 39.456 38.487 0.000 0.000 1.415 198 N HN -0.393 7.976 8.380 0.002 0.012 0.496 199 G N -2.219 106.581 108.800 0.000 0.000 2.194 199 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.236 199 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.236 199 G C -1.760 173.139 174.900 -0.001 0.000 0.987 199 G CA -0.024 45.076 45.100 -0.000 0.000 0.635 199 G HN 0.169 8.460 8.290 0.001 0.000 0.520 200 L N -0.348 120.874 121.223 -0.001 0.000 2.325 200 L HA 0.293 4.632 4.340 -0.002 0.000 0.278 200 L C 0.145 177.015 176.870 -0.001 0.000 1.023 200 L CA -1.667 53.172 54.840 -0.002 0.000 0.811 200 L CB 1.656 43.713 42.059 -0.003 0.000 1.249 200 L HN -0.545 7.684 8.230 -0.000 0.001 0.431 201 c N 2.410 121.009 118.600 -0.001 0.000 2.676 201 c HA 0.114 4.950 4.570 0.001 -0.265 0.416 201 c C 1.507 175.597 174.090 0.001 0.000 1.299 201 c CA -0.097 56.232 56.329 -0.000 0.000 2.048 201 c CB -0.076 42.433 42.510 -0.002 0.000 2.713 201 c HN 0.551 8.780 8.230 -0.003 0.000 0.624 202 T N -2.412 112.144 114.554 0.004 0.000 3.122 202 T HA -0.077 4.277 4.350 0.005 0.000 0.250 202 T C -0.221 174.483 174.700 0.008 0.000 1.067 202 T CA 0.476 62.580 62.100 0.007 0.000 0.966 202 T CB 0.304 69.178 68.868 0.010 0.000 1.002 202 T HN 0.197 8.440 8.240 0.004 0.000 0.542 203 N N 1.632 120.335 118.700 0.005 0.000 2.645 203 N HA 0.018 4.764 4.740 0.011 0.000 0.233 203 N C -0.034 175.475 175.510 -0.001 0.000 1.058 203 N CA -0.248 52.806 53.050 0.006 0.000 0.942 203 N CB -0.728 37.762 38.487 0.005 0.000 1.210 203 N HN -0.319 7.991 8.380 0.003 0.072 0.512 204 S N 1.852 117.552 115.700 0.000 0.000 2.559 204 S HA 0.064 4.524 4.470 -0.018 0.000 0.226 204 S C -0.255 174.336 174.600 -0.017 0.000 1.000 204 S CA -0.547 57.647 58.200 -0.011 0.000 0.948 204 S CB 0.454 63.650 63.200 -0.007 0.000 0.870 204 S HN 0.118 8.433 8.310 0.008 0.000 0.497 205 c N 3.228 121.827 118.600 -0.002 0.000 2.632 205 c HA -0.014 4.561 4.570 0.007 0.000 0.415 205 c C 0.829 174.884 174.090 -0.057 0.000 1.332 205 c CA 1.235 57.567 56.329 0.005 0.000 1.874 205 c CB 0.138 42.683 42.510 0.059 0.000 2.596 205 c HN -0.325 7.853 8.230 0.008 0.057 0.590 206 D N 3.058 123.352 120.400 -0.176 0.000 2.328 206 D HA 0.055 4.578 4.640 -0.195 0.000 0.221 206 D C -1.264 174.771 176.300 -0.441 0.000 1.072 206 D CA 0.276 54.081 54.000 -0.325 0.000 0.850 206 D CB 0.150 40.675 40.800 -0.459 0.000 0.922 206 D HN 0.405 8.665 8.370 -0.184 0.000 0.516 207 F N -1.559 118.395 119.950 0.006 0.000 2.556 207 F HA 0.157 4.687 4.527 0.005 0.000 0.327 207 F C -0.722 175.081 175.800 0.005 0.000 1.059 207 F CA -0.875 57.129 58.000 0.006 0.000 0.953 207 F CB 2.854 41.859 39.000 0.007 0.000 1.227 207 F HN -0.673 7.552 8.300 0.019 0.087 0.478 208 E N 0.680 121.031 120.200 0.252 0.000 2.314 208 E HA 0.111 4.526 4.350 0.108 0.000 0.272 208 E C -2.057 174.597 176.600 0.089 0.000 0.884 208 E CA -1.568 54.907 56.400 0.125 0.000 0.753 208 E CB 3.836 33.587 29.700 0.084 0.000 1.213 208 E HN 0.015 8.567 8.360 0.321 0.000 0.432 209 D N 2.988 123.421 120.400 0.054 0.000 2.352 209 D HA 0.040 4.866 4.640 0.015 -0.177 0.245 209 D C 0.637 176.949 176.300 0.020 0.000 1.224 209 D CA 0.171 54.186 54.000 0.025 0.000 0.879 209 D CB -0.306 40.503 40.800 0.015 0.000 1.057 209 D HN 0.207 8.608 8.370 0.053 0.000 0.491 210 L N 3.744 124.976 121.223 0.015 0.000 2.191 210 L HA -0.205 4.146 4.340 0.018 0.000 0.212 210 L C 0.066 176.938 176.870 0.003 0.000 1.103 210 L CA 1.789 56.636 54.840 0.012 0.000 0.769 210 L CB 0.202 42.267 42.059 0.009 0.000 0.908 210 L HN 0.606 8.731 8.230 0.012 0.112 0.438 211 L N -4.066 117.155 121.223 -0.004 0.000 2.334 211 L HA 0.249 4.585 4.340 -0.006 0.000 0.276 211 L C 0.573 177.439 176.870 -0.006 0.000 1.014 211 L CA -1.105 53.731 54.840 -0.008 0.000 0.815 211 L CB 1.494 43.543 42.059 -0.018 0.000 1.268 211 L HN -0.957 7.244 8.230 -0.006 0.026 0.428 212 S N 1.173 116.870 115.700 -0.005 0.000 2.603 212 S HA -0.113 4.357 4.470 0.000 0.000 0.220 212 S C 0.518 175.114 174.600 -0.007 0.000 0.967 212 S CA 1.431 59.629 58.200 -0.003 0.000 0.920 212 S CB 0.145 63.345 63.200 -0.001 0.000 0.773 212 S HN 0.553 8.860 8.310 -0.005 0.000 0.529 213 N N -1.345 117.348 118.700 -0.012 0.000 2.235 213 N HA 0.170 4.903 4.740 -0.012 0.000 0.209 213 N C -0.338 175.161 175.510 -0.020 0.000 1.122 213 N CA -0.408 52.633 53.050 -0.015 0.000 0.845 213 N CB -0.097 38.379 38.487 -0.018 0.000 1.004 213 N HN -0.278 8.011 8.380 -0.013 0.083 0.499 214 c N 0.399 118.988 118.600 -0.018 0.000 2.413 214 c HA -0.322 4.228 4.570 -0.033 0.000 0.276 214 c C 1.519 175.598 174.090 -0.019 0.000 1.236 214 c CA 3.930 60.245 56.329 -0.023 0.000 1.735 214 c CB -1.198 41.301 42.510 -0.018 0.000 2.031 214 c HN -0.292 7.849 8.230 -0.014 0.080 0.474 215 E N -0.795 119.398 120.200 -0.012 0.000 2.110 215 E HA -0.420 3.925 4.350 -0.008 0.000 0.193 215 E C 1.803 178.397 176.600 -0.011 0.000 0.988 215 E CA 3.594 59.989 56.400 -0.009 0.000 0.804 215 E CB -0.285 29.412 29.700 -0.004 0.000 0.745 215 E HN 0.453 8.808 8.360 -0.009 0.000 0.458 216 S N -0.125 115.567 115.700 -0.013 0.000 2.371 216 S HA -0.262 4.202 4.470 -0.011 0.000 0.224 216 S C 2.111 176.699 174.600 -0.020 0.000 1.029 216 S CA 4.178 62.370 58.200 -0.014 0.000 0.978 216 S CB -0.167 63.025 63.200 -0.014 0.000 0.833 216 S HN -0.128 8.081 8.310 -0.013 0.094 0.466 217 L N 1.658 122.864 121.223 -0.028 0.000 2.141 217 L HA -0.222 4.092 4.340 -0.042 0.000 0.209 217 L C 2.075 178.923 176.870 -0.036 0.000 1.094 217 L CA 2.505 57.320 54.840 -0.042 0.000 0.763 217 L CB -0.389 41.633 42.059 -0.061 0.000 0.908 217 L HN 0.854 8.870 8.230 -0.027 0.197 0.437 218 K N -0.349 120.036 120.400 -0.025 0.000 2.009 218 K HA -0.368 4.006 4.320 -0.008 -0.059 0.210 218 K C 2.658 179.257 176.600 -0.003 0.000 1.049 218 K CA 3.691 59.972 56.287 -0.011 0.000 0.929 218 K CB -0.167 32.328 32.500 -0.008 0.000 0.714 218 K HN 0.264 8.382 8.250 -0.024 0.117 0.440 219 T N 0.206 114.757 114.554 -0.005 0.000 2.833 219 T HA -0.253 4.098 4.350 0.002 0.000 0.269 219 T C 1.680 176.380 174.700 -0.000 0.000 1.054 219 T CA 3.429 65.529 62.100 -0.001 0.000 1.135 219 T CB -0.157 68.709 68.868 -0.004 0.000 0.869 219 T HN -0.589 7.646 8.240 -0.008 0.000 0.466 220 S N -0.965 114.731 115.700 -0.006 0.000 2.496 220 S HA -0.018 4.451 4.470 -0.002 0.000 0.224 220 S C 0.049 174.649 174.600 0.000 0.000 0.996 220 S CA 1.022 59.218 58.200 -0.006 0.000 0.927 220 S CB 0.557 63.747 63.200 -0.017 0.000 0.774 220 S HN -0.408 7.790 8.310 -0.012 0.104 0.524 221 A N 0.006 122.827 122.820 0.003 0.000 1.780 221 A HA 0.177 4.541 4.320 0.072 0.000 0.178 221 A C -1.427 176.203 177.584 0.078 0.000 2.054 221 A CA 0.098 52.159 52.037 0.040 0.000 1.289 221 A CB 1.462 20.426 19.000 -0.059 0.000 0.942 221 A HN 0.039 7.932 8.150 -0.004 0.254 0.659 222 G N -3.125 105.714 108.800 0.064 0.000 2.226 222 G HA2 -0.106 3.952 3.960 0.034 0.000 0.257 222 G HA3 -0.106 3.900 3.960 0.077 0.000 0.257 222 G C -0.191 174.750 174.900 0.067 0.000 1.732 222 G CA 0.169 45.307 45.100 0.064 0.000 0.914 222 G HN -0.585 7.721 8.290 0.027 0.000 0.742 223 c N 2.207 120.824 118.600 0.028 0.000 2.413 223 c HA -0.293 4.276 4.570 -0.001 0.000 0.277 223 c C 0.736 174.838 174.090 0.020 0.000 1.265 223 c CA 1.679 58.014 56.329 0.009 0.000 1.752 223 c CB -0.695 41.810 42.510 -0.008 0.000 1.998 223 c HN 0.402 8.642 8.230 0.018 0.000 0.489 224 K N -3.108 117.305 120.400 0.022 0.000 2.281 224 K HA -0.291 4.024 4.320 -0.008 0.000 0.203 224 K C 0.305 176.922 176.600 0.028 0.000 1.046 224 K CA 1.280 57.572 56.287 0.008 0.000 0.938 224 K CB -0.703 31.794 32.500 -0.006 0.000 0.737 224 K HN -0.329 7.926 8.250 0.021 0.008 0.458 225 H N 1.187 120.238 119.070 -0.032 0.000 3.016 225 H HA -0.155 4.386 4.556 -0.024 0.000 0.345 225 H C 1.298 176.604 175.328 -0.037 0.000 1.066 225 H CA 1.069 57.099 56.048 -0.029 0.000 1.390 225 H CB 1.444 31.191 29.762 -0.026 0.000 1.344 225 H HN -0.447 7.743 8.280 0.143 0.176 0.605 226 E N 3.645 124.020 120.200 0.291 0.000 2.106 226 E HA -0.271 4.124 4.350 0.075 0.000 0.192 226 E C 1.054 177.777 176.600 0.206 0.000 0.984 226 E CA 2.677 59.191 56.400 0.190 0.000 0.806 226 E CB -0.260 29.498 29.700 0.097 0.000 0.750 226 E HN 0.558 8.866 8.360 -0.087 0.000 0.458 227 L N -2.436 118.969 121.223 0.302 0.000 2.012 227 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 227 L C 2.388 179.224 176.870 -0.056 0.000 1.073 227 L CA 2.896 57.719 54.840 -0.030 0.000 0.748 227 L CB -0.136 41.742 42.059 -0.303 0.000 0.891 227 L HN -0.088 8.694 8.230 0.921 0.000 0.431 228 L N -2.804 118.382 121.223 -0.061 0.000 2.275 228 L HA -0.330 3.965 4.340 -0.076 0.000 0.215 228 L C 1.914 178.744 176.870 -0.066 0.000 1.119 228 L CA 2.908 57.712 54.840 -0.060 0.000 0.790 228 L CB -0.667 41.367 42.059 -0.041 0.000 0.919 228 L HN -0.041 8.156 8.230 -0.056 0.000 0.443 229 K N -2.128 118.247 120.400 -0.041 0.000 2.555 229 K HA -0.146 4.081 4.320 -0.155 0.000 0.193 229 K C 0.767 177.307 176.600 -0.101 0.000 1.032 229 K CA 1.872 58.104 56.287 -0.092 0.000 1.004 229 K CB -0.596 31.877 32.500 -0.046 0.000 0.804 229 K HN -0.516 7.570 8.250 0.016 0.173 0.496 230 T N -2.435 112.081 114.554 -0.063 0.000 2.987 230 T HA 0.029 4.354 4.350 -0.043 0.000 0.248 230 T C 0.520 175.198 174.700 -0.036 0.000 0.997 230 T CA 1.523 63.598 62.100 -0.041 0.000 1.013 230 T CB 0.841 69.700 68.868 -0.015 0.000 1.077 230 T HN -0.228 7.791 8.240 -0.051 0.190 0.483 231 K N -2.696 117.678 120.400 -0.043 0.000 2.435 231 K HA 0.326 4.640 4.320 -0.010 0.000 0.199 231 K C -0.219 176.360 176.600 -0.036 0.000 1.153 231 K CA 0.571 56.842 56.287 -0.028 0.000 0.974 231 K CB -0.083 32.401 32.500 -0.026 0.000 0.997 231 K HN -0.412 7.807 8.250 -0.051 0.000 0.547 232 c N 1.290 119.853 118.600 -0.062 0.000 2.470 232 c HA 0.524 5.187 4.570 -0.039 -0.117 0.311 232 c C 0.605 174.625 174.090 -0.116 0.000 1.387 232 c CA -0.302 55.989 56.329 -0.063 0.000 1.783 232 c CB -2.043 40.433 42.510 -0.057 0.000 2.416 232 c HN -0.163 7.929 8.230 -0.071 0.096 0.558 233 Q N 1.937 121.627 119.800 -0.185 0.000 2.152 233 Q HA -0.437 3.613 4.340 -0.484 0.000 0.206 233 Q C 1.760 177.532 176.000 -0.380 0.000 0.985 233 Q CA 3.796 59.317 55.803 -0.470 0.000 0.863 233 Q CB -0.581 27.719 28.738 -0.730 0.000 0.904 233 Q HN 0.372 8.477 8.270 -0.131 0.087 0.422 234 A N -1.482 121.299 122.820 -0.064 0.000 1.929 234 A HA -0.152 4.302 4.320 0.223 0.000 0.216 234 A C 1.523 179.125 177.584 0.029 0.000 1.176 234 A CA 2.778 54.873 52.037 0.098 0.000 0.628 234 A CB -1.049 18.037 19.000 0.143 0.000 0.816 234 A HN -0.190 7.990 8.150 -0.022 -0.043 0.444 235 T N -0.923 113.626 114.554 -0.009 0.000 2.915 235 T HA -0.210 4.146 4.350 0.010 0.000 0.269 235 T C 0.751 175.438 174.700 -0.021 0.000 1.071 235 T CA 4.793 66.888 62.100 -0.008 0.000 1.132 235 T CB 0.205 69.064 68.868 -0.015 0.000 0.878 235 T HN -0.418 7.906 8.240 -0.022 -0.098 0.479 236 c N 0.181 118.746 118.600 -0.059 0.000 2.810 236 c HA 0.105 4.656 4.570 -0.031 0.000 0.283 236 c C 1.324 175.379 174.090 -0.058 0.000 1.408 236 c CA 1.439 57.732 56.329 -0.061 0.000 1.727 236 c CB -0.396 42.061 42.510 -0.089 0.000 2.089 236 c HN -0.077 7.977 8.230 -0.093 0.120 0.608 237 L N -1.245 119.895 121.223 -0.138 0.000 2.131 237 L HA -0.282 4.046 4.340 -0.020 0.000 0.210 237 L C 0.646 177.579 176.870 0.106 0.000 1.092 237 L CA 2.263 57.068 54.840 -0.058 0.000 0.759 237 L CB -0.414 41.459 42.059 -0.311 0.000 0.903 237 L HN 0.156 8.149 8.230 -0.254 0.084 0.435 238 c N -4.032 114.638 118.600 0.117 0.000 3.363 238 c HA 0.002 4.652 4.570 0.133 0.000 0.364 238 c C -1.814 172.323 174.090 0.079 0.000 2.827 238 c CA -1.376 55.038 56.329 0.141 0.000 1.656 238 c CB 2.907 45.544 42.510 0.210 0.000 3.126 238 c HN -0.899 7.243 8.230 0.050 0.118 0.506 239 E N 0.071 120.315 120.200 0.074 0.000 3.194 239 E HA 0.047 4.422 4.350 0.042 0.000 0.114 239 E C -0.942 175.686 176.600 0.047 0.000 0.882 239 E CA 0.202 56.632 56.400 0.050 0.000 1.545 239 E CB 1.338 31.064 29.700 0.043 0.000 0.986 239 E HN 0.277 8.687 8.360 0.084 0.000 0.357 240 D N -1.552 118.880 120.400 0.052 0.000 3.041 240 D HA -0.428 4.237 4.640 0.042 0.000 0.214 240 D C -1.677 174.646 176.300 0.038 0.000 1.153 240 D CA 2.027 56.052 54.000 0.041 0.000 0.972 240 D CB -0.322 40.498 40.800 0.033 0.000 1.126 240 D HN 0.011 8.420 8.370 0.066 0.000 0.400 241 K N -3.813 116.614 120.400 0.045 0.000 2.587 241 K HA 0.127 4.472 4.320 0.042 0.000 0.256 241 K C -2.389 174.248 176.600 0.062 0.000 0.974 241 K CA -0.943 55.373 56.287 0.048 0.000 0.855 241 K CB 1.824 34.352 32.500 0.046 0.000 1.292 241 K HN -0.416 7.713 8.250 0.050 0.151 0.444 242 I N 5.312 125.918 120.570 0.060 0.000 2.377 242 I HA 0.294 4.513 4.170 0.082 0.000 0.293 242 I C -1.171 174.999 176.117 0.087 0.000 0.987 242 I CA -0.382 60.959 61.300 0.069 0.000 1.185 242 I CB 1.360 39.386 38.000 0.043 0.000 1.341 242 I HN 0.236 8.474 8.210 0.047 0.000 0.455 243 H N 0.000 119.079 119.070 0.015 0.000 2.539 243 H HA 0.000 4.562 4.556 0.010 0.000 0.296 243 H CA 0.000 56.055 56.048 0.012 0.000 1.023 243 H CB 0.000 29.768 29.762 0.011 0.000 1.292 243 H HN 0.000 8.391 8.280 0.185 0.000 0.496