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 2kdd_1_B DATA FIRST_RESID 224 DATA SEQUENCE SKEIFLTVPV GGGESLRLLA SDLQRHSIAQ LDPEALGNIK KLSNRLAQIC DATA SEQUENCE SSIRTHK 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 224 S HA 0.000 4.608 4.470 0.230 0.000 0.327 224 S C 0.000 174.658 174.600 0.096 0.000 1.055 224 S CA 0.000 58.290 58.200 0.150 0.000 1.107 224 S CB 0.000 63.285 63.200 0.142 0.000 0.593 225 K N 1.651 122.119 120.400 0.114 0.000 2.403 225 K HA 0.153 4.497 4.320 0.041 0.000 0.199 225 K C 0.357 177.002 176.600 0.075 0.000 1.199 225 K CA 0.333 56.661 56.287 0.069 0.000 0.924 225 K CB 0.440 32.973 32.500 0.054 0.000 1.137 225 K HN 0.052 8.396 8.250 0.157 0.000 0.510 226 E N 1.020 121.308 120.200 0.147 0.000 2.318 226 E HA 0.020 4.422 4.350 0.086 0.000 0.265 226 E C -0.853 175.839 176.600 0.154 0.000 1.069 226 E CA -0.586 55.908 56.400 0.157 0.000 0.893 226 E CB 1.059 30.871 29.700 0.187 0.000 1.076 226 E HN -0.405 8.071 8.360 0.194 0.000 0.414 227 I N 1.343 121.950 120.570 0.062 0.000 2.396 227 I HA 0.172 4.118 4.170 -0.373 0.000 0.292 227 I C -0.989 175.157 176.117 0.048 0.000 0.999 227 I CA -0.305 60.928 61.300 -0.113 0.000 1.310 227 I CB 0.989 38.937 38.000 -0.087 0.000 1.404 227 I HN 0.065 8.318 8.210 0.070 0.000 0.496 228 F N 2.033 121.978 119.950 -0.009 0.000 2.711 228 F HA 0.578 5.170 4.527 -0.013 -0.073 0.313 228 F C -1.987 173.806 175.800 -0.011 0.000 1.141 228 F CA -1.977 56.016 58.000 -0.011 0.000 0.941 228 F CB 2.539 41.533 39.000 -0.010 0.000 1.349 228 F HN -0.233 7.587 8.300 -0.800 0.000 0.464 229 L N -0.629 120.720 121.223 0.210 0.000 2.334 229 L HA 0.506 4.877 4.340 0.051 0.000 0.273 229 L C -0.457 176.502 176.870 0.148 0.000 1.013 229 L CA -0.991 53.915 54.840 0.109 0.000 0.816 229 L CB 2.175 44.266 42.059 0.053 0.000 1.278 229 L HN 0.464 8.838 8.230 0.240 0.000 0.431 230 T N -0.771 113.845 114.554 0.105 0.000 2.874 230 T HA 0.395 5.062 4.350 0.101 -0.256 0.321 230 T C -0.866 173.863 174.700 0.048 0.000 1.075 230 T CA -1.655 60.500 62.100 0.092 0.000 0.966 230 T CB 0.707 69.635 68.868 0.099 0.000 1.001 230 T HN 0.107 8.388 8.240 0.069 0.000 0.476 231 V N 6.584 126.520 119.914 0.037 0.000 2.266 231 V HA 0.249 4.381 4.120 0.020 0.000 0.271 231 V C -2.272 173.833 176.094 0.017 0.000 1.032 231 V CA -3.384 58.929 62.300 0.022 0.000 0.806 231 V CB 0.796 32.627 31.823 0.015 0.000 1.052 231 V HN 0.088 8.302 8.190 0.039 0.000 0.449 232 P HA -0.086 4.541 4.420 0.014 -0.199 0.260 232 P C -0.220 177.086 177.300 0.011 0.000 1.207 232 P CA -0.171 62.937 63.100 0.014 0.000 0.780 232 P CB -0.031 31.677 31.700 0.013 0.000 0.789 233 V N 0.378 120.298 119.914 0.010 0.000 2.441 233 V HA -0.431 3.694 4.120 0.009 0.000 0.279 233 V C 1.054 177.153 176.094 0.008 0.000 0.990 233 V CA 0.665 62.970 62.300 0.009 0.000 1.116 233 V CB -1.495 30.334 31.823 0.010 0.000 0.977 233 V HN -0.483 7.713 8.190 0.010 0.000 0.470 234 G N 9.152 117.957 108.800 0.008 0.000 5.452 234 G HA2 -0.409 3.613 3.960 0.007 0.000 0.310 234 G HA3 -0.409 3.555 3.960 0.007 0.000 0.310 234 G C -0.511 174.393 174.900 0.007 0.000 1.392 234 G CA 0.327 45.431 45.100 0.007 0.000 0.942 234 G HN 0.738 9.315 8.290 0.008 -0.282 0.776 235 G N 0.327 109.131 108.800 0.007 0.000 4.193 235 G HA2 0.000 3.964 3.960 0.007 0.000 0.238 235 G HA3 0.000 3.964 3.960 0.006 0.000 0.238 235 G C -1.263 173.641 174.900 0.006 0.000 3.770 235 G CA 0.188 45.292 45.100 0.006 0.000 0.587 235 G HN -0.258 7.997 8.290 0.007 0.039 0.219 236 G N 0.916 109.720 108.800 0.007 0.000 3.394 236 G HA2 0.017 3.981 3.960 0.006 0.000 0.132 236 G HA3 0.017 3.980 3.960 0.006 0.000 0.132 236 G C -1.008 173.897 174.900 0.007 0.000 1.220 236 G CA 0.765 45.869 45.100 0.006 0.000 1.421 236 G HN -0.209 8.085 8.290 0.008 0.000 0.711 237 E N 3.207 123.411 120.200 0.006 0.000 2.290 237 E HA 0.143 4.497 4.350 0.006 0.000 0.277 237 E C -0.779 175.826 176.600 0.008 0.000 1.035 237 E CA -0.340 56.063 56.400 0.006 0.000 0.873 237 E CB 0.627 30.329 29.700 0.003 0.000 1.029 237 E HN 0.194 8.557 8.360 0.006 0.000 0.419 238 S N 1.874 117.580 115.700 0.011 0.000 2.565 238 S HA -0.055 4.425 4.470 0.017 0.000 0.274 238 S C -0.646 173.961 174.600 0.011 0.000 1.309 238 S CA -0.081 58.128 58.200 0.016 0.000 1.043 238 S CB 0.765 63.981 63.200 0.026 0.000 0.939 238 S HN 0.082 8.398 8.310 0.010 0.000 0.504 239 L N 1.796 123.028 121.223 0.014 0.000 2.379 239 L HA 0.122 4.459 4.340 -0.006 0.000 0.269 239 L C -0.669 176.205 176.870 0.006 0.000 1.084 239 L CA -0.450 54.393 54.840 0.004 0.000 0.802 239 L CB 1.379 43.441 42.059 0.005 0.000 1.175 239 L HN 0.102 8.345 8.230 0.020 0.000 0.448 240 R N 2.479 122.959 120.500 -0.034 0.000 2.312 240 R HA 0.232 4.553 4.340 -0.031 0.000 0.310 240 R C -1.504 174.751 176.300 -0.075 0.000 1.064 240 R CA -0.626 55.420 56.100 -0.090 0.000 0.983 240 R CB 0.442 30.614 30.300 -0.213 0.000 1.139 240 R HN 0.261 8.507 8.270 -0.039 0.000 0.536 241 L N 8.158 129.386 121.223 0.009 0.000 2.318 241 L HA 0.360 4.687 4.340 -0.022 0.000 0.277 241 L C -2.133 174.794 176.870 0.094 0.000 1.008 241 L CA -1.156 53.694 54.840 0.017 0.000 0.846 241 L CB 2.623 44.686 42.059 0.006 0.000 1.220 241 L HN -0.114 8.162 8.230 0.077 0.000 0.423 242 L N 5.198 126.459 121.223 0.064 0.000 2.439 242 L HA 0.150 4.794 4.340 0.288 -0.131 0.269 242 L C 0.576 177.500 176.870 0.091 0.000 1.179 242 L CA -0.235 54.686 54.840 0.135 0.000 0.828 242 L CB 0.326 42.432 42.059 0.078 0.000 1.106 242 L HN 0.561 8.792 8.230 0.002 0.000 0.467 243 A N 4.382 127.261 122.820 0.098 0.000 2.119 243 A HA -0.199 4.144 4.320 0.038 0.000 0.216 243 A C 1.355 178.961 177.584 0.036 0.000 1.152 243 A CA 2.352 54.419 52.037 0.050 0.000 0.708 243 A CB -0.252 18.770 19.000 0.035 0.000 0.805 243 A HN 0.773 9.006 8.150 0.139 0.000 0.460 244 S N -2.995 112.732 115.700 0.044 0.000 2.555 244 S HA -0.172 4.313 4.470 0.025 0.000 0.230 244 S C 0.218 174.831 174.600 0.021 0.000 0.978 244 S CA 1.838 60.057 58.200 0.031 0.000 0.934 244 S CB 0.369 63.590 63.200 0.035 0.000 0.766 244 S HN 0.081 8.379 8.310 0.063 0.050 0.533 245 D N -1.362 119.049 120.400 0.019 0.000 2.618 245 D HA -0.001 4.646 4.640 0.012 0.000 0.278 245 D C -0.597 175.703 176.300 -0.000 0.000 1.203 245 D CA 0.578 54.585 54.000 0.010 0.000 1.073 245 D CB 2.223 43.029 40.800 0.009 0.000 1.632 245 D HN -0.766 7.536 8.370 0.024 0.082 0.473 246 L N 1.226 122.445 121.223 -0.006 0.000 3.521 246 L HA -0.373 3.953 4.340 -0.024 0.000 0.653 246 L C -2.168 174.667 176.870 -0.059 0.000 1.077 246 L CA 0.691 55.516 54.840 -0.024 0.000 1.144 246 L CB -1.112 40.941 42.059 -0.010 0.000 1.447 246 L HN -0.134 8.099 8.230 0.004 0.000 0.811 247 Q N 0.618 120.346 119.800 -0.119 0.000 2.297 247 Q HA -0.077 4.170 4.340 -0.155 0.000 0.267 247 Q C 0.869 176.695 176.000 -0.291 0.000 1.006 247 Q CA 0.195 55.844 55.803 -0.256 0.000 0.896 247 Q CB 0.588 29.046 28.738 -0.467 0.000 1.186 247 Q HN -0.088 8.118 8.270 -0.105 0.000 0.392 248 R N 5.851 126.233 120.500 -0.197 0.000 2.062 248 R HA -0.423 3.871 4.340 -0.076 0.000 0.231 248 R C 1.656 177.892 176.300 -0.107 0.000 1.136 248 R CA 3.613 59.657 56.100 -0.093 0.000 0.948 248 R CB -0.927 29.378 30.300 0.008 0.000 0.845 248 R HN 0.576 8.776 8.270 -0.116 0.000 0.430 249 H N -0.290 118.783 119.070 0.005 0.000 2.319 249 H HA -0.137 4.422 4.556 0.004 0.000 0.299 249 H C 1.487 176.817 175.328 0.004 0.000 1.092 249 H CA 2.682 58.732 56.048 0.004 0.000 1.302 249 H CB -1.107 28.657 29.762 0.002 0.000 1.373 249 H HN 0.308 8.568 8.280 -0.033 0.000 0.497 250 S N -1.420 114.056 115.700 -0.374 0.000 2.423 250 S HA -0.293 4.401 4.470 -0.004 -0.227 0.238 250 S C 0.909 175.469 174.600 -0.067 0.000 1.028 250 S CA 2.765 60.874 58.200 -0.151 0.000 1.000 250 S CB -0.951 62.116 63.200 -0.221 0.000 0.797 250 S HN 0.124 7.743 8.310 -1.152 0.000 0.487 251 I N -2.065 118.459 120.570 -0.077 0.000 3.035 251 I HA 0.024 4.180 4.170 -0.024 0.000 0.271 251 I C 1.773 177.886 176.117 -0.006 0.000 1.190 251 I CA -0.191 61.090 61.300 -0.033 0.000 1.472 251 I CB -0.189 37.790 38.000 -0.036 0.000 1.116 251 I HN -0.618 7.366 8.210 -0.126 0.151 0.443 252 A N -0.131 122.693 122.820 0.007 0.000 2.238 252 A HA -0.074 4.256 4.320 0.017 0.000 0.208 252 A C 0.629 178.233 177.584 0.034 0.000 1.177 252 A CA 1.997 54.049 52.037 0.025 0.000 0.804 252 A CB -0.563 18.461 19.000 0.040 0.000 0.823 252 A HN -0.266 7.767 8.150 -0.000 0.117 0.482 253 Q N -4.104 115.717 119.800 0.035 0.000 2.217 253 Q HA 0.086 4.447 4.340 0.034 0.000 0.217 253 Q C 0.095 176.109 176.000 0.023 0.000 0.844 253 Q CA -0.458 55.367 55.803 0.037 0.000 0.957 253 Q CB 0.532 29.304 28.738 0.056 0.000 1.127 253 Q HN -0.292 7.908 8.270 0.028 0.087 0.503 254 L N 0.152 121.385 121.223 0.016 0.000 2.475 254 L HA -0.114 4.233 4.340 0.012 0.000 0.212 254 L C -0.058 176.818 176.870 0.011 0.000 1.204 254 L CA -0.024 54.823 54.840 0.011 0.000 0.843 254 L CB 0.667 42.730 42.059 0.007 0.000 1.360 254 L HN -0.776 7.402 8.230 0.014 0.060 0.527 255 D N -4.331 116.074 120.400 0.009 0.000 2.294 255 D HA 0.178 4.824 4.640 0.008 0.000 0.250 255 D C -0.677 175.627 176.300 0.007 0.000 1.058 255 D CA -2.159 51.845 54.000 0.008 0.000 0.950 255 D CB 0.556 41.360 40.800 0.007 0.000 1.158 255 D HN -0.114 8.261 8.370 0.008 0.000 0.453 256 P HA -0.297 4.126 4.420 0.006 0.000 0.216 256 P C 1.299 178.601 177.300 0.005 0.000 1.153 256 P CA 2.671 65.774 63.100 0.006 0.000 0.858 256 P CB 0.283 31.986 31.700 0.005 0.000 0.789 257 E N -2.576 117.627 120.200 0.005 0.000 2.204 257 E HA -0.351 4.002 4.350 0.004 0.000 0.194 257 E C 1.453 178.055 176.600 0.004 0.000 0.989 257 E CA 2.306 58.708 56.400 0.004 0.000 0.824 257 E CB -0.447 29.255 29.700 0.004 0.000 0.756 257 E HN -0.217 8.200 8.360 0.005 -0.054 0.477 258 A N 0.062 122.885 122.820 0.005 0.000 1.854 258 A HA -0.191 4.132 4.320 0.005 0.000 0.214 258 A C 2.032 179.618 177.584 0.004 0.000 1.192 258 A CA 2.829 54.869 52.037 0.005 0.000 0.611 258 A CB -0.713 18.290 19.000 0.006 0.000 0.832 258 A HN -0.451 7.726 8.150 0.005 -0.024 0.442 259 L N -2.592 118.633 121.223 0.004 0.000 2.089 259 L HA -0.459 3.883 4.340 0.002 0.000 0.213 259 L C 2.710 179.582 176.870 0.003 0.000 1.079 259 L CA 2.793 57.635 54.840 0.003 0.000 0.758 259 L CB -0.719 41.343 42.059 0.004 0.000 0.891 259 L HN -0.166 8.067 8.230 0.005 0.000 0.433 260 G N -2.829 105.973 108.800 0.003 0.000 2.421 260 G HA2 -0.418 3.543 3.960 0.002 0.000 0.216 260 G HA3 -0.418 3.544 3.960 0.002 0.000 0.216 260 G C 0.713 175.615 174.900 0.002 0.000 1.171 260 G CA 2.380 47.482 45.100 0.002 0.000 0.775 260 G HN -0.258 8.019 8.290 0.003 0.015 0.543 261 N N 2.178 120.879 118.700 0.002 0.000 2.084 261 N HA -0.222 4.519 4.740 0.001 0.000 0.190 261 N C 2.384 177.895 175.510 0.001 0.000 1.030 261 N CA 2.577 55.628 53.050 0.002 0.000 0.849 261 N CB -0.541 37.947 38.487 0.003 0.000 1.012 261 N HN -0.873 7.430 8.380 0.003 0.078 0.423 262 I N 0.715 121.286 120.570 0.001 0.000 2.099 262 I HA -0.517 3.653 4.170 0.000 0.000 0.239 262 I C 1.482 177.598 176.117 -0.001 0.000 1.066 262 I CA 3.032 64.332 61.300 0.000 0.000 1.324 262 I CB -1.025 36.975 38.000 -0.000 0.000 1.037 262 I HN 0.026 8.237 8.210 0.002 0.000 0.401 263 K N -1.186 119.214 120.400 0.000 0.000 2.089 263 K HA -0.453 3.866 4.320 -0.000 0.000 0.210 263 K C 2.711 179.311 176.600 -0.000 0.000 1.048 263 K CA 3.744 60.031 56.287 0.000 0.000 0.926 263 K CB -0.455 32.045 32.500 0.001 0.000 0.714 263 K HN -0.339 7.912 8.250 0.001 0.000 0.448 264 K N -1.503 118.896 120.400 -0.000 0.000 2.148 264 K HA -0.256 4.064 4.320 -0.001 0.000 0.204 264 K C 2.356 178.954 176.600 -0.002 0.000 1.050 264 K CA 2.779 59.065 56.287 -0.001 0.000 0.942 264 K CB -0.157 32.343 32.500 -0.001 0.000 0.724 264 K HN -0.680 7.565 8.250 0.000 0.005 0.446 265 L N 0.341 121.562 121.223 -0.003 0.000 1.989 265 L HA -0.359 3.977 4.340 -0.005 0.000 0.211 265 L C 1.578 178.446 176.870 -0.005 0.000 1.071 265 L CA 3.275 58.112 54.840 -0.004 0.000 0.749 265 L CB -0.380 41.676 42.059 -0.004 0.000 0.890 265 L HN -0.117 7.984 8.230 -0.002 0.128 0.431 266 S N -1.559 114.139 115.700 -0.004 0.000 2.368 266 S HA -0.451 4.017 4.470 -0.005 0.000 0.224 266 S C 1.655 176.253 174.600 -0.002 0.000 1.029 266 S CA 3.745 61.944 58.200 -0.003 0.000 0.988 266 S CB -0.040 63.158 63.200 -0.002 0.000 0.838 266 S HN -0.198 8.110 8.310 -0.003 0.000 0.462 267 N N 2.123 120.822 118.700 -0.001 0.000 2.025 267 N HA -0.336 4.404 4.740 0.000 0.000 0.194 267 N C 2.311 177.820 175.510 -0.001 0.000 1.044 267 N CA 2.986 56.036 53.050 -0.001 0.000 0.851 267 N CB -0.396 38.091 38.487 -0.000 0.000 1.036 267 N HN -0.511 7.868 8.380 -0.001 0.000 0.422 268 R N -0.150 120.349 120.500 -0.002 0.000 2.083 268 R HA -0.240 4.099 4.340 -0.002 0.000 0.237 268 R C 2.302 178.600 176.300 -0.004 0.000 1.137 268 R CA 2.199 58.297 56.100 -0.003 0.000 0.951 268 R CB -0.361 29.937 30.300 -0.004 0.000 0.851 268 R HN -0.187 8.081 8.270 -0.002 0.000 0.434 269 L N -1.273 119.947 121.223 -0.005 0.000 2.012 269 L HA -0.326 4.009 4.340 -0.008 0.000 0.210 269 L C 1.375 178.242 176.870 -0.004 0.000 1.073 269 L CA 2.963 57.799 54.840 -0.007 0.000 0.748 269 L CB -0.537 41.516 42.059 -0.009 0.000 0.891 269 L HN -0.383 7.844 8.230 -0.005 0.000 0.431 270 A N -3.601 119.218 122.820 -0.002 0.000 1.986 270 A HA -0.380 3.941 4.320 0.001 0.000 0.220 270 A C 1.729 179.314 177.584 0.003 0.000 1.171 270 A CA 3.001 55.038 52.037 0.001 0.000 0.640 270 A CB -0.976 18.025 19.000 0.002 0.000 0.811 270 A HN -0.033 8.116 8.150 -0.002 0.000 0.451 271 Q N -1.497 118.304 119.800 0.002 0.000 2.079 271 Q HA -0.264 4.079 4.340 0.005 0.000 0.200 271 Q C 2.334 178.336 176.000 0.003 0.000 0.974 271 Q CA 2.904 58.709 55.803 0.003 0.000 0.840 271 Q CB -0.087 28.652 28.738 0.001 0.000 0.898 271 Q HN -0.613 7.529 8.270 0.000 0.128 0.430 272 I N -0.422 120.147 120.570 -0.000 0.000 2.163 272 I HA -0.519 3.650 4.170 -0.001 0.000 0.243 272 I C 2.013 178.130 176.117 0.000 0.000 1.085 272 I CA 3.480 64.779 61.300 -0.002 0.000 1.347 272 I CB -0.284 37.712 38.000 -0.006 0.000 1.044 272 I HN -0.719 7.408 8.210 -0.002 0.083 0.408 273 C N -1.409 117.891 119.300 0.000 0.000 2.386 273 C HA -0.474 3.983 4.460 -0.004 0.000 0.279 273 C C 2.807 177.804 174.990 0.012 0.000 1.208 273 C CA 4.080 63.099 59.018 0.002 0.000 1.747 273 C CB -1.481 26.260 27.740 0.002 0.000 2.046 273 C HN -0.337 7.892 8.230 -0.001 0.000 0.453 274 S N -0.007 115.704 115.700 0.019 0.000 2.402 274 S HA -0.344 4.155 4.470 0.048 0.000 0.233 274 S C 1.456 176.074 174.600 0.030 0.000 1.030 274 S CA 2.701 60.920 58.200 0.031 0.000 1.003 274 S CB -0.408 62.806 63.200 0.025 0.000 0.813 274 S HN -0.488 7.830 8.310 0.014 0.000 0.477 275 S N 0.711 116.421 115.700 0.017 0.000 2.402 275 S HA -0.123 4.357 4.470 0.016 0.000 0.229 275 S C 0.074 174.684 174.600 0.016 0.000 1.021 275 S CA 1.824 60.032 58.200 0.014 0.000 0.974 275 S CB 0.324 63.529 63.200 0.007 0.000 0.800 275 S HN -0.556 7.639 8.310 0.013 0.123 0.484 276 I N 0.236 120.813 120.570 0.012 0.000 2.696 276 I HA -0.122 4.051 4.170 0.004 0.000 0.284 276 I C -0.385 175.742 176.117 0.017 0.000 1.129 276 I CA 0.279 61.583 61.300 0.006 0.000 1.410 276 I CB 0.645 38.640 38.000 -0.007 0.000 1.399 276 I HN -0.688 7.388 8.210 0.010 0.140 0.579 277 R N 4.947 125.454 120.500 0.013 0.000 2.230 277 R HA 0.120 4.500 4.340 0.067 0.000 0.337 277 R C -0.252 176.038 176.300 -0.016 0.000 1.063 277 R CA 0.161 56.278 56.100 0.028 0.000 0.935 277 R CB 0.073 30.391 30.300 0.030 0.000 1.121 277 R HN 0.182 8.455 8.270 0.005 0.000 0.486 278 T N 2.768 117.277 114.554 -0.076 0.000 3.023 278 T HA 0.070 4.347 4.350 -0.122 0.000 0.253 278 T C 0.448 174.973 174.700 -0.291 0.000 1.038 278 T CA 1.077 63.055 62.100 -0.203 0.000 0.962 278 T CB 0.336 69.030 68.868 -0.289 0.000 1.018 278 T HN 0.445 8.664 8.240 -0.035 0.000 0.521 279 H N -1.062 118.006 119.070 -0.003 0.000 2.622 279 H HA 0.180 4.735 4.556 -0.002 0.000 0.269 279 H C -0.185 175.142 175.328 -0.002 0.000 0.977 279 H CA 0.037 56.084 56.048 -0.002 0.000 1.179 279 H CB 0.556 30.317 29.762 -0.002 0.000 1.458 279 H HN -0.133 8.124 8.280 0.043 0.048 0.531 280 K N 0.000 120.450 120.400 0.083 0.000 2.780 280 K HA 0.000 4.354 4.320 0.057 0.000 0.191 280 K CA 0.000 56.317 56.287 0.050 0.000 0.838 280 K CB 0.000 32.523 32.500 0.039 0.000 1.064 280 K HN 0.000 8.236 8.250 0.061 0.051 0.543