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 2kw3_1_C DATA FIRST_RESID 211 DATA SEQUENCE GHGTGSFGDR PARPTLLEQV LNQKRLSLLR SPEVVQFLQK QQQLLNQQVL DATA SEQUENCE EQRQQQFPGT SM 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 211 G HA2 0.000 nan 3.960 nan 0.000 0.244 211 G HA3 0.000 3.873 3.960 -0.146 0.000 0.244 211 G C 0.000 174.667 174.900 -0.388 0.000 0.946 211 G CA 0.000 45.000 45.100 -0.166 0.000 0.502 212 H N 0.869 119.938 119.070 -0.003 0.000 2.974 212 H HA 0.150 4.702 4.556 -0.006 0.000 0.366 212 H C -0.169 175.156 175.328 -0.005 0.000 1.155 212 H CA -0.392 55.654 56.048 -0.005 0.000 1.186 212 H CB 2.273 32.032 29.762 -0.005 0.000 1.799 212 H HN 0.279 8.591 8.280 0.052 0.000 0.541 213 G N 1.732 110.604 108.800 0.119 0.000 2.380 213 G HA2 -0.109 3.877 3.960 0.043 0.000 0.242 213 G HA3 -0.109 3.879 3.960 0.046 0.000 0.242 213 G C 0.253 175.187 174.900 0.056 0.000 1.298 213 G CA -0.497 44.640 45.100 0.062 0.000 0.878 213 G HN 0.094 8.465 8.290 0.136 0.000 0.542 214 T N 2.485 117.063 114.554 0.041 0.000 2.649 214 T HA -0.169 4.206 4.350 0.041 0.000 0.337 214 T C 1.128 175.845 174.700 0.028 0.000 1.070 214 T CA 0.056 62.178 62.100 0.037 0.000 1.052 214 T CB 0.610 69.498 68.868 0.034 0.000 0.994 214 T HN -0.145 8.116 8.240 0.035 0.000 0.544 215 G N 0.667 109.489 108.800 0.036 0.000 2.741 215 G HA2 0.106 4.068 3.960 0.005 0.000 0.301 215 G HA3 0.106 4.103 3.960 0.062 0.000 0.301 215 G C -1.153 173.790 174.900 0.073 0.000 0.834 215 G CA -0.269 44.855 45.100 0.041 0.000 1.683 215 G HN 0.091 8.406 8.290 0.041 0.000 0.506 216 S N 5.202 120.923 115.700 0.034 0.000 2.438 216 S HA 0.122 4.660 4.470 0.114 0.000 0.316 216 S C -0.674 173.950 174.600 0.041 0.000 1.084 216 S CA -0.742 57.497 58.200 0.064 0.000 1.107 216 S CB 1.066 64.287 63.200 0.036 0.000 0.981 216 S HN -0.388 7.919 8.310 -0.004 0.000 0.466 217 F N 6.402 126.354 119.950 0.005 0.000 2.445 217 F HA 0.076 4.606 4.527 0.004 0.000 0.359 217 F C 0.506 176.309 175.800 0.005 0.000 1.101 217 F CA 0.918 58.921 58.000 0.004 0.000 1.177 217 F CB 0.602 39.604 39.000 0.003 0.000 1.110 217 F HN 0.504 9.002 8.300 0.330 0.000 0.522 218 G N 4.265 113.107 108.800 0.069 0.000 3.125 218 G HA2 0.003 4.025 3.960 0.103 0.000 0.136 218 G HA3 0.003 3.985 3.960 0.036 0.000 0.136 218 G C -1.105 173.814 174.900 0.031 0.000 1.411 218 G CA 0.457 45.596 45.100 0.064 0.000 1.130 218 G HN 0.527 8.768 8.290 -0.082 0.000 0.701 219 D N 0.560 120.952 120.400 -0.013 0.000 2.372 219 D HA -0.089 4.553 4.640 0.004 0.000 0.243 219 D C -0.600 175.681 176.300 -0.032 0.000 1.297 219 D CA 0.198 54.189 54.000 -0.015 0.000 0.958 219 D CB 0.535 41.321 40.800 -0.024 0.000 1.114 219 D HN 0.011 8.364 8.370 -0.027 0.000 0.496 220 R N -3.161 117.327 120.500 -0.019 0.000 2.739 220 R HA 0.309 4.622 4.340 -0.046 0.000 0.271 220 R C -1.988 174.302 176.300 -0.016 0.000 1.010 220 R CA -1.869 54.219 56.100 -0.019 0.000 0.897 220 R CB 2.918 33.226 30.300 0.014 0.000 1.236 220 R HN 0.292 8.556 8.270 -0.011 0.000 0.466 221 P HA 0.048 4.460 4.420 -0.014 0.000 0.252 221 P C -2.282 175.018 177.300 -0.001 0.000 1.694 221 P CA 0.135 63.228 63.100 -0.011 0.000 1.163 221 P CB -1.380 30.313 31.700 -0.012 0.000 1.934 222 A N 1.653 124.473 122.820 0.001 0.000 2.456 222 A HA 0.185 4.508 4.320 0.005 0.000 0.294 222 A C -1.821 175.766 177.584 0.005 0.000 1.057 222 A CA 0.071 52.111 52.037 0.005 0.000 0.623 222 A CB 1.945 20.950 19.000 0.009 0.000 1.338 222 A HN -0.240 7.880 8.150 -0.003 0.028 0.464 223 R N -1.092 119.411 120.500 0.006 0.000 2.690 223 R HA -0.208 4.136 4.340 0.007 0.000 0.306 223 R C -2.583 173.719 176.300 0.004 0.000 0.979 223 R CA -0.166 55.937 56.100 0.006 0.000 0.761 223 R CB -0.962 29.342 30.300 0.007 0.000 2.077 223 R HN 0.271 8.546 8.270 0.008 0.000 0.486 224 P HA 0.069 4.491 4.420 0.003 0.000 0.271 224 P C -1.213 176.089 177.300 0.003 0.000 1.220 224 P CA 0.123 63.225 63.100 0.004 0.000 0.768 224 P CB 0.794 32.497 31.700 0.006 0.000 0.848 225 T N -0.530 114.025 114.554 0.002 0.000 2.843 225 T HA 0.055 4.406 4.350 0.002 0.000 0.302 225 T C 0.061 174.761 174.700 -0.000 0.000 1.232 225 T CA -1.840 60.261 62.100 0.001 0.000 1.009 225 T CB 2.835 71.704 68.868 0.001 0.000 1.254 225 T HN -0.638 7.603 8.240 0.001 0.000 0.504 226 L N 0.607 121.829 121.223 -0.001 0.000 1.970 226 L HA -0.276 4.063 4.340 -0.003 0.000 0.212 226 L C 1.910 178.778 176.870 -0.003 0.000 1.071 226 L CA 3.799 58.637 54.840 -0.002 0.000 0.751 226 L CB -0.691 41.366 42.059 -0.002 0.000 0.889 226 L HN 0.397 8.627 8.230 -0.000 0.000 0.432 227 L N -2.934 118.287 121.223 -0.003 0.000 1.990 227 L HA -0.436 3.901 4.340 -0.004 0.000 0.213 227 L C 2.594 179.461 176.870 -0.004 0.000 1.072 227 L CA 3.350 58.188 54.840 -0.004 0.000 0.755 227 L CB -0.797 41.260 42.059 -0.003 0.000 0.889 227 L HN -0.392 7.837 8.230 -0.002 0.000 0.432 228 E N -2.856 117.342 120.200 -0.004 0.000 2.267 228 E HA -0.403 3.943 4.350 -0.005 0.000 0.197 228 E C 2.342 178.939 176.600 -0.005 0.000 0.998 228 E CA 2.841 59.238 56.400 -0.004 0.000 0.830 228 E CB -0.323 29.375 29.700 -0.003 0.000 0.751 228 E HN -0.387 7.972 8.360 -0.002 0.000 0.491 229 Q N -0.302 119.496 119.800 -0.005 0.000 1.969 229 Q HA -0.309 4.028 4.340 -0.005 0.000 0.198 229 Q C 1.968 177.963 176.000 -0.009 0.000 0.978 229 Q CA 3.248 59.048 55.803 -0.006 0.000 0.830 229 Q CB -0.171 28.564 28.738 -0.006 0.000 0.896 229 Q HN -0.554 7.542 8.270 -0.004 0.171 0.431 230 V N 0.429 120.338 119.914 -0.010 0.000 2.392 230 V HA -0.411 3.700 4.120 -0.014 0.000 0.249 230 V C 1.749 177.836 176.094 -0.011 0.000 1.059 230 V CA 3.422 65.715 62.300 -0.012 0.000 1.051 230 V CB -0.451 31.365 31.823 -0.011 0.000 0.658 230 V HN -0.578 7.607 8.190 -0.008 0.000 0.455 231 L N -0.891 120.327 121.223 -0.009 0.000 1.961 231 L HA -0.468 3.867 4.340 -0.008 0.000 0.209 231 L C 1.826 178.691 176.870 -0.008 0.000 1.075 231 L CA 3.709 58.544 54.840 -0.008 0.000 0.749 231 L CB -0.861 41.194 42.059 -0.007 0.000 0.890 231 L HN 0.216 8.430 8.230 -0.008 0.011 0.433 232 N N -2.595 116.101 118.700 -0.007 0.000 2.137 232 N HA -0.385 4.351 4.740 -0.007 0.000 0.190 232 N C 2.431 177.937 175.510 -0.007 0.000 1.017 232 N CA 2.720 55.766 53.050 -0.007 0.000 0.859 232 N CB -0.796 37.687 38.487 -0.006 0.000 1.002 232 N HN -0.236 8.036 8.380 -0.007 0.103 0.428 233 Q N 0.165 119.960 119.800 -0.010 0.000 2.002 233 Q HA -0.441 3.891 4.340 -0.013 0.000 0.204 233 Q C 2.217 178.208 176.000 -0.014 0.000 0.988 233 Q CA 3.353 59.148 55.803 -0.014 0.000 0.843 233 Q CB -0.028 28.699 28.738 -0.020 0.000 0.908 233 Q HN 0.327 8.472 8.270 -0.010 0.120 0.420 234 K N -1.225 119.167 120.400 -0.013 0.000 2.074 234 K HA -0.355 3.956 4.320 -0.014 0.000 0.209 234 K C 2.244 178.840 176.600 -0.007 0.000 1.048 234 K CA 2.848 59.128 56.287 -0.011 0.000 0.926 234 K CB -0.335 32.158 32.500 -0.011 0.000 0.713 234 K HN -0.550 7.692 8.250 -0.013 0.000 0.444 235 R N -1.825 118.672 120.500 -0.004 0.000 2.094 235 R HA -0.315 4.027 4.340 0.003 0.000 0.239 235 R C 2.486 178.788 176.300 0.004 0.000 1.137 235 R CA 3.346 59.447 56.100 0.002 0.000 0.943 235 R CB 0.037 30.338 30.300 0.001 0.000 0.850 235 R HN -0.608 7.654 8.270 -0.006 0.005 0.433 236 L N -5.387 115.836 121.223 0.001 0.000 2.291 236 L HA -0.035 4.310 4.340 0.008 0.000 0.214 236 L C 1.431 178.302 176.870 0.001 0.000 1.120 236 L CA 2.407 57.250 54.840 0.004 0.000 0.799 236 L CB -0.376 41.685 42.059 0.004 0.000 0.925 236 L HN -0.486 7.743 8.230 -0.002 0.000 0.446 237 S N -1.030 114.666 115.700 -0.005 0.000 2.359 237 S HA -0.244 4.218 4.470 -0.014 0.000 0.224 237 S C 1.305 175.902 174.600 -0.004 0.000 1.035 237 S CA 2.666 60.860 58.200 -0.010 0.000 1.018 237 S CB 0.676 63.867 63.200 -0.016 0.000 0.876 237 S HN -0.168 7.993 8.310 -0.007 0.146 0.448 238 L N -2.906 118.317 121.223 -0.001 0.000 3.470 238 L HA -0.458 3.885 4.340 0.005 0.000 0.128 238 L C -1.055 175.814 176.870 -0.002 0.000 4.405 238 L CA 2.998 57.840 54.840 0.003 0.000 0.603 238 L CB -1.244 40.819 42.059 0.008 0.000 3.528 238 L HN -0.306 7.923 8.230 -0.001 0.000 0.821 239 L N -3.247 117.974 121.223 -0.003 0.000 2.738 239 L HA 0.067 4.403 4.340 -0.005 0.000 0.178 239 L C 0.394 177.258 176.870 -0.010 0.000 1.281 239 L CA 0.671 55.508 54.840 -0.005 0.000 0.864 239 L CB 1.422 43.479 42.059 -0.003 0.000 1.224 239 L HN -0.030 8.142 8.230 -0.003 0.057 0.520 240 R N -5.155 115.338 120.500 -0.012 0.000 2.447 240 R HA 0.120 4.448 4.340 -0.020 0.000 0.153 240 R C -1.217 175.069 176.300 -0.023 0.000 1.142 240 R CA -0.589 55.500 56.100 -0.018 0.000 0.926 240 R CB -1.325 28.966 30.300 -0.016 0.000 1.295 240 R HN -0.009 8.254 8.270 -0.010 0.000 0.683 241 S N 2.267 117.952 115.700 -0.026 0.000 2.404 241 S HA 0.429 4.881 4.470 -0.031 0.000 0.309 241 S C -0.621 173.941 174.600 -0.063 0.000 1.076 241 S CA -3.307 54.873 58.200 -0.034 0.000 1.095 241 S CB 2.075 65.263 63.200 -0.020 0.000 0.972 241 S HN -0.255 8.042 8.310 -0.022 0.000 0.484 242 P HA -0.109 4.246 4.420 -0.108 0.000 0.217 242 P C 1.261 178.432 177.300 -0.215 0.000 1.151 242 P CA 1.612 64.641 63.100 -0.119 0.000 0.828 242 P CB 0.568 32.211 31.700 -0.096 0.000 0.788 243 E N -0.427 119.644 120.200 -0.214 0.000 2.051 243 E HA -0.261 3.714 4.350 -0.625 0.000 0.192 243 E C 2.450 178.777 176.600 -0.455 0.000 0.991 243 E CA 3.569 59.736 56.400 -0.388 0.000 0.799 243 E CB -0.916 28.718 29.700 -0.109 0.000 0.748 243 E HN 0.090 8.372 8.360 -0.129 0.000 0.449 244 V N -0.405 119.424 119.914 -0.141 0.000 2.244 244 V HA -0.424 3.753 4.120 0.094 0.000 0.244 244 V C 1.873 177.925 176.094 -0.069 0.000 1.042 244 V CA 4.424 66.709 62.300 -0.025 0.000 1.006 244 V CB -0.302 31.530 31.823 0.016 0.000 0.641 244 V HN -0.397 7.737 8.190 -0.092 0.000 0.446 245 V N -1.635 118.227 119.914 -0.087 0.000 2.453 245 V HA -0.462 3.636 4.120 -0.037 0.000 0.252 245 V C 2.571 178.602 176.094 -0.104 0.000 1.068 245 V CA 3.923 66.179 62.300 -0.072 0.000 1.070 245 V CB -1.085 30.698 31.823 -0.067 0.000 0.664 245 V HN -0.234 7.905 8.190 -0.085 0.000 0.461 246 Q N 0.111 119.778 119.800 -0.223 0.000 1.946 246 Q HA -0.358 3.888 4.340 -0.156 0.000 0.199 246 Q C 2.506 178.420 176.000 -0.143 0.000 0.979 246 Q CA 3.500 59.144 55.803 -0.266 0.000 0.834 246 Q CB 0.004 28.438 28.738 -0.507 0.000 0.899 246 Q HN -0.523 7.451 8.270 -0.290 0.122 0.431 247 F N -0.660 119.290 119.950 -0.001 0.000 2.065 247 F HA -0.292 4.235 4.527 -0.001 0.000 0.298 247 F C 2.661 178.460 175.800 -0.001 0.000 1.112 247 F CA 2.405 60.404 58.000 -0.001 0.000 1.212 247 F CB -1.142 37.858 39.000 -0.001 0.000 0.975 247 F HN -0.374 7.406 8.300 -0.868 0.000 0.476 248 L N -1.327 119.996 121.223 0.168 0.000 1.990 248 L HA -0.438 3.962 4.340 0.099 0.000 0.213 248 L C 1.961 178.865 176.870 0.057 0.000 1.072 248 L CA 3.572 58.467 54.840 0.091 0.000 0.755 248 L CB -1.314 40.778 42.059 0.055 0.000 0.889 248 L HN 0.543 8.863 8.230 0.149 0.000 0.432 249 Q N -1.330 118.489 119.800 0.032 0.000 2.077 249 Q HA -0.462 3.886 4.340 0.013 0.000 0.206 249 Q C 2.602 178.621 176.000 0.031 0.000 0.989 249 Q CA 3.530 59.344 55.803 0.018 0.000 0.853 249 Q CB -0.409 28.327 28.738 -0.004 0.000 0.907 249 Q HN -0.393 7.782 8.270 0.016 0.105 0.418 250 K N -1.145 119.286 120.400 0.052 0.000 2.025 250 K HA -0.316 4.027 4.320 0.040 0.000 0.207 250 K C 2.691 179.321 176.600 0.051 0.000 1.049 250 K CA 2.686 59.007 56.287 0.057 0.000 0.933 250 K CB -0.423 32.130 32.500 0.088 0.000 0.714 250 K HN -0.463 7.825 8.250 0.064 0.000 0.438 251 Q N -0.326 119.512 119.800 0.064 0.000 2.096 251 Q HA -0.369 3.993 4.340 0.038 0.000 0.204 251 Q C 2.368 178.386 176.000 0.030 0.000 0.982 251 Q CA 3.587 59.417 55.803 0.046 0.000 0.850 251 Q CB -0.239 28.530 28.738 0.052 0.000 0.901 251 Q HN 0.279 8.602 8.270 0.089 0.000 0.422 252 Q N -0.506 119.311 119.800 0.029 0.000 2.050 252 Q HA -0.440 3.910 4.340 0.016 0.000 0.202 252 Q C 2.124 178.133 176.000 0.015 0.000 0.980 252 Q CA 3.463 59.277 55.803 0.018 0.000 0.840 252 Q CB -0.048 28.698 28.738 0.014 0.000 0.898 252 Q HN 0.301 8.592 8.270 0.036 0.000 0.424 253 Q N 0.095 119.905 119.800 0.017 0.000 2.135 253 Q HA -0.323 4.024 4.340 0.011 0.000 0.204 253 Q C 2.202 178.210 176.000 0.014 0.000 0.981 253 Q CA 3.357 59.168 55.803 0.014 0.000 0.856 253 Q CB 0.039 28.786 28.738 0.015 0.000 0.902 253 Q HN -0.563 7.720 8.270 0.021 0.000 0.425 254 L N 0.251 121.484 121.223 0.017 0.000 1.961 254 L HA -0.323 4.025 4.340 0.013 0.000 0.210 254 L C 1.814 178.690 176.870 0.011 0.000 1.072 254 L CA 3.161 58.010 54.840 0.014 0.000 0.749 254 L CB -0.075 41.993 42.059 0.016 0.000 0.889 254 L HN -0.313 7.838 8.230 0.021 0.091 0.432 255 L N -2.361 118.869 121.223 0.011 0.000 2.187 255 L HA -0.359 3.986 4.340 0.009 0.000 0.213 255 L C 2.103 178.978 176.870 0.009 0.000 1.100 255 L CA 2.622 57.468 54.840 0.009 0.000 0.765 255 L CB -0.397 41.667 42.059 0.009 0.000 0.904 255 L HN -0.265 7.973 8.230 0.013 0.000 0.437 256 N N -1.155 117.550 118.700 0.009 0.000 2.058 256 N HA -0.222 4.663 4.740 0.007 -0.141 0.191 256 N C 2.010 177.526 175.510 0.009 0.000 1.037 256 N CA 2.466 55.521 53.050 0.008 0.000 0.848 256 N CB -0.323 38.169 38.487 0.007 0.000 1.021 256 N HN -0.061 8.198 8.380 0.010 0.127 0.422 257 Q N -1.664 118.142 119.800 0.009 0.000 2.124 257 Q HA -0.238 4.107 4.340 0.009 0.000 0.202 257 Q C 0.977 176.982 176.000 0.009 0.000 0.977 257 Q CA 2.355 58.164 55.803 0.009 0.000 0.850 257 Q CB 0.163 28.906 28.738 0.009 0.000 0.901 257 Q HN -0.523 7.753 8.270 0.009 0.000 0.429 258 Q N -2.990 116.815 119.800 0.009 0.000 1.985 258 Q HA -0.229 4.116 4.340 0.008 0.000 0.207 258 Q C 1.082 177.088 176.000 0.010 0.000 0.996 258 Q CA 2.371 58.179 55.803 0.009 0.000 0.851 258 Q CB 0.756 29.499 28.738 0.008 0.000 0.921 258 Q HN -0.484 7.791 8.270 0.009 0.000 0.418 259 V N -3.603 116.317 119.914 0.010 0.000 3.681 259 V HA -0.253 3.874 4.120 0.012 0.000 0.298 259 V C -0.341 175.761 176.094 0.013 0.000 1.097 259 V CA -0.057 62.250 62.300 0.012 0.000 1.125 259 V CB 0.020 31.851 31.823 0.013 0.000 1.140 259 V HN -0.561 7.635 8.190 0.010 0.000 0.476 260 L N -1.520 119.713 121.223 0.016 0.000 2.975 260 L HA -0.208 4.144 4.340 0.020 0.000 0.628 260 L C -0.722 176.157 176.870 0.015 0.000 1.006 260 L CA 0.504 55.355 54.840 0.017 0.000 1.321 260 L CB -0.045 42.025 42.059 0.017 0.000 1.705 260 L HN -0.071 8.169 8.230 0.018 0.000 0.822 261 E N 3.174 123.383 120.200 0.015 0.000 2.855 261 E HA -0.015 4.342 4.350 0.012 0.000 0.259 261 E C -0.510 176.098 176.600 0.013 0.000 1.390 261 E CA -0.717 55.691 56.400 0.013 0.000 1.069 261 E CB 0.577 30.285 29.700 0.013 0.000 1.172 261 E HN -0.209 8.161 8.360 0.017 0.000 0.668 262 Q N -0.560 119.248 119.800 0.012 0.000 2.535 262 Q HA -0.074 4.273 4.340 0.011 0.000 0.228 262 Q C 0.147 176.155 176.000 0.014 0.000 1.062 262 Q CA 0.231 56.041 55.803 0.012 0.000 0.967 262 Q CB 0.463 29.207 28.738 0.010 0.000 1.273 262 Q HN 0.200 8.477 8.270 0.011 0.000 0.554 263 R N 0.174 120.683 120.500 0.014 0.000 2.596 263 R HA 0.126 4.477 4.340 0.019 0.000 0.267 263 R C -0.352 175.958 176.300 0.017 0.000 1.026 263 R CA -0.277 55.833 56.100 0.017 0.000 1.087 263 R CB 0.732 31.041 30.300 0.016 0.000 1.132 263 R HN 0.244 8.521 8.270 0.012 0.000 0.531 264 Q N -0.559 119.254 119.800 0.021 0.000 2.943 264 Q HA 0.140 4.491 4.340 0.017 0.000 0.328 264 Q C -0.312 175.706 176.000 0.029 0.000 0.934 264 Q CA -0.264 55.553 55.803 0.022 0.000 0.782 264 Q CB 1.575 30.328 28.738 0.024 0.000 1.470 264 Q HN 0.077 8.361 8.270 0.024 0.000 0.503 265 Q N -0.158 119.662 119.800 0.034 0.000 1.990 265 Q HA -0.042 4.320 4.340 0.037 0.000 0.195 265 Q C -1.261 174.793 176.000 0.090 0.000 0.977 265 Q CA 0.886 56.717 55.803 0.048 0.000 0.828 265 Q CB 0.586 29.344 28.738 0.034 0.000 0.896 265 Q HN 0.141 8.430 8.270 0.031 0.000 0.447 266 Q N -0.773 119.086 119.800 0.098 0.000 2.397 266 Q HA -0.166 4.227 4.340 0.088 0.000 0.352 266 Q C -1.719 174.399 176.000 0.195 0.000 1.363 266 Q CA 0.204 56.071 55.803 0.107 0.000 0.937 266 Q CB -0.070 28.709 28.738 0.068 0.000 1.084 266 Q HN -0.318 7.999 8.270 0.079 0.000 0.314 267 F N 4.392 124.342 119.950 0.000 0.000 2.622 267 F HA 0.417 4.944 4.527 -0.000 0.000 0.338 267 F C -2.130 173.670 175.800 -0.001 0.000 1.334 267 F CA -2.573 55.427 58.000 -0.000 0.000 1.179 267 F CB 0.664 39.664 39.000 0.000 0.000 1.471 267 F HN -0.097 8.332 8.300 0.215 0.000 0.576 268 P HA 0.184 4.558 4.420 -0.077 0.000 0.282 268 P C -1.098 176.038 177.300 -0.273 0.000 1.286 268 P CA -0.363 62.641 63.100 -0.160 0.000 0.777 268 P CB 1.167 32.797 31.700 -0.116 0.000 1.184 269 G N -1.120 107.581 108.800 -0.165 0.000 3.561 269 G HA2 0.246 4.095 3.960 -0.185 0.000 0.248 269 G HA3 0.246 4.109 3.960 -0.161 0.000 0.248 269 G C -1.210 173.639 174.900 -0.084 0.000 3.909 269 G CA -0.240 44.767 45.100 -0.155 0.000 0.463 269 G HN 0.482 8.705 8.290 -0.111 0.000 0.270 270 T N 0.365 114.875 114.554 -0.074 0.000 2.769 270 T HA 0.511 4.836 4.350 -0.042 0.000 0.306 270 T C 0.011 174.684 174.700 -0.045 0.000 1.400 270 T CA -0.341 61.730 62.100 -0.048 0.000 1.007 270 T CB 2.443 71.288 68.868 -0.038 0.000 1.392 270 T HN 0.281 8.468 8.240 -0.087 0.000 0.500 271 S N -0.228 115.452 115.700 -0.033 0.000 3.678 271 S HA -0.229 4.227 4.470 -0.024 0.000 0.657 271 S C -1.091 173.490 174.600 -0.031 0.000 2.117 271 S CA 0.639 58.821 58.200 -0.029 0.000 2.262 271 S CB 0.506 63.688 63.200 -0.030 0.000 0.326 271 S HN 0.145 8.438 8.310 -0.029 0.000 1.652 272 M N 0.000 119.584 119.600 -0.027 0.000 0.000 272 M HA 0.000 4.463 4.480 -0.029 0.000 0.000 272 M CA 0.000 55.285 55.300 -0.026 0.000 0.000 272 M CB 0.000 32.588 32.600 -0.020 0.000 0.000 272 M HN 0.000 8.275 8.290 -0.024 0.000 0.000