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_A 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 0.358 177.003 176.600 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 32.972 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 1.020 121.307 120.200 0.147 0.000 2.318 226 E HA 0.021 4.422 4.350 0.086 0.000 0.265 226 E C -0.855 175.837 176.600 0.154 0.000 1.069 226 E CA -0.586 55.908 56.400 0.156 0.000 0.893 226 E CB 1.060 30.872 29.700 0.187 0.000 1.076 226 E HN -0.406 8.071 8.360 0.194 0.000 0.414 227 I N 1.344 121.951 120.570 0.062 0.000 2.396 227 I HA 0.172 4.118 4.170 -0.373 0.000 0.292 227 I C -0.990 175.156 176.117 0.048 0.000 0.999 227 I CA -0.304 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 0.066 8.318 8.210 0.070 0.000 0.496 228 F N 2.031 121.976 119.950 -0.009 0.000 2.711 228 F HA 0.578 5.169 4.527 -0.013 -0.072 0.313 228 F C -1.988 173.806 175.800 -0.011 0.000 1.141 228 F CA -1.979 56.014 58.000 -0.011 0.000 0.941 228 F CB 2.540 41.534 39.000 -0.010 0.000 1.349 228 F HN -0.235 7.586 8.300 -0.799 0.000 0.464 229 L N -0.635 120.714 121.223 0.210 0.000 2.334 229 L HA 0.507 4.877 4.340 0.051 0.000 0.273 229 L C -0.456 176.503 176.870 0.149 0.000 1.013 229 L CA -0.993 53.913 54.840 0.110 0.000 0.816 229 L CB 2.171 44.261 42.059 0.053 0.000 1.278 229 L HN 0.466 8.840 8.230 0.240 0.000 0.431 230 T N -0.782 113.835 114.554 0.105 0.000 2.874 230 T HA 0.395 5.061 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 0.706 69.634 68.868 0.099 0.000 1.001 230 T HN 0.108 8.389 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 0.250 4.382 4.120 0.020 0.000 0.271 231 V C -2.269 173.836 176.094 0.017 0.000 1.032 231 V CA -3.385 58.928 62.300 0.022 0.000 0.806 231 V CB 0.784 32.615 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 -0.087 4.540 4.420 0.014 -0.199 0.260 232 P C -0.218 177.089 177.300 0.011 0.000 1.207 232 P CA -0.167 62.941 63.100 0.014 0.000 0.780 232 P CB -0.037 31.671 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 -0.434 3.691 4.120 0.009 0.000 0.279 233 V C 1.052 177.151 176.094 0.008 0.000 0.990 233 V CA 0.673 62.979 62.300 0.009 0.000 1.116 233 V CB -1.499 30.329 31.823 0.010 0.000 0.977 233 V HN -0.483 7.712 8.190 0.010 0.000 0.470 234 G N 9.151 117.956 108.800 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 -0.512 174.392 174.900 0.007 0.000 1.392 234 G CA 0.324 45.428 45.100 0.007 0.000 0.942 234 G HN 0.734 9.310 8.290 0.008 -0.282 0.776 235 G N 0.331 109.135 108.800 0.007 0.000 4.193 235 G HA2 0.000 3.965 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 -0.257 7.997 8.290 0.007 0.039 0.219 236 G N 0.912 109.716 108.800 0.007 0.000 3.394 236 G HA2 0.016 3.980 3.960 0.006 0.000 0.132 236 G HA3 0.016 3.980 3.960 0.006 0.000 0.132 236 G C -1.006 173.898 174.900 0.007 0.000 1.220 236 G CA 0.766 45.870 45.100 0.006 0.000 1.421 236 G HN -0.210 8.085 8.290 0.008 0.000 0.711 237 E N 3.213 123.417 120.200 0.006 0.000 2.290 237 E HA 0.143 4.496 4.350 0.006 0.000 0.277 237 E C -0.781 175.824 176.600 0.008 0.000 1.035 237 E CA -0.342 56.062 56.400 0.006 0.000 0.873 237 E CB 0.625 30.326 29.700 0.003 0.000 1.029 237 E HN 0.194 8.558 8.360 0.006 0.000 0.419 238 S N 1.892 117.598 115.700 0.011 0.000 2.565 238 S HA -0.055 4.426 4.470 0.017 0.000 0.274 238 S C -0.644 173.962 174.600 0.011 0.000 1.309 238 S CA -0.080 58.130 58.200 0.016 0.000 1.043 238 S CB 0.761 63.977 63.200 0.026 0.000 0.939 238 S HN 0.083 8.399 8.310 0.010 0.000 0.504 239 L N 1.829 123.061 121.223 0.014 0.000 2.379 239 L HA 0.123 4.459 4.340 -0.006 0.000 0.269 239 L C -0.670 176.204 176.870 0.006 0.000 1.084 239 L CA -0.449 54.394 54.840 0.004 0.000 0.802 239 L CB 1.380 43.442 42.059 0.005 0.000 1.175 239 L HN 0.105 8.347 8.230 0.020 0.000 0.448 240 R N 2.477 122.957 120.500 -0.034 0.000 2.312 240 R HA 0.231 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 -0.625 55.421 56.100 -0.090 0.000 0.983 240 R CB 0.444 30.616 30.300 -0.214 0.000 1.139 240 R HN 0.260 8.506 8.270 -0.039 0.000 0.536 241 L N 8.166 129.394 121.223 0.009 0.000 2.318 241 L HA 0.361 4.687 4.340 -0.022 0.000 0.277 241 L C -2.134 174.792 176.870 0.094 0.000 1.008 241 L CA -1.154 53.696 54.840 0.017 0.000 0.846 241 L CB 2.627 44.690 42.059 0.006 0.000 1.220 241 L HN -0.113 8.162 8.230 0.076 0.000 0.423 242 L N 5.197 126.458 121.223 0.064 0.000 2.439 242 L HA 0.154 4.798 4.340 0.288 -0.131 0.269 242 L C 0.574 177.498 176.870 0.091 0.000 1.179 242 L CA -0.246 54.675 54.840 0.135 0.000 0.828 242 L CB 0.333 42.439 42.059 0.079 0.000 1.106 242 L HN 0.561 8.792 8.230 0.002 0.000 0.467 243 A N 4.364 127.243 122.820 0.098 0.000 2.119 243 A HA -0.199 4.144 4.320 0.038 0.000 0.216 243 A C 1.356 178.961 177.584 0.036 0.000 1.152 243 A CA 2.354 54.421 52.037 0.050 0.000 0.708 243 A CB -0.251 18.770 19.000 0.036 0.000 0.805 243 A HN 0.774 9.008 8.150 0.140 0.000 0.460 244 S N -2.996 112.730 115.700 0.044 0.000 2.547 244 S HA -0.172 4.313 4.470 0.025 0.000 0.235 244 S C 0.218 174.831 174.600 0.021 0.000 0.980 244 S CA 1.840 60.059 58.200 0.031 0.000 0.941 244 S CB 0.369 63.590 63.200 0.035 0.000 0.763 244 S HN 0.081 8.379 8.310 0.063 0.050 0.532 245 D N -1.359 119.052 120.400 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 -0.001 0.000 1.203 245 D CA 0.581 54.587 54.000 0.010 0.000 1.073 245 D CB 2.226 43.031 40.800 0.009 0.000 1.632 245 D HN -0.766 7.537 8.370 0.024 0.082 0.473 246 L N 1.225 122.444 121.223 -0.006 0.000 3.521 246 L HA -0.372 3.953 4.340 -0.024 0.000 0.653 246 L C -2.166 174.669 176.870 -0.059 0.000 1.077 246 L CA 0.690 55.516 54.840 -0.024 0.000 1.144 246 L CB -1.113 40.940 42.059 -0.010 0.000 1.447 246 L HN -0.128 8.104 8.230 0.004 0.000 0.811 247 Q N 0.600 120.329 119.800 -0.119 0.000 2.297 247 Q HA -0.077 4.169 4.340 -0.156 0.000 0.267 247 Q C 0.869 176.695 176.000 -0.291 0.000 1.006 247 Q CA 0.199 55.848 55.803 -0.256 0.000 0.896 247 Q CB 0.589 29.047 28.738 -0.467 0.000 1.186 247 Q HN -0.089 8.118 8.270 -0.105 0.000 0.392 248 R N 5.822 126.203 120.500 -0.197 0.000 2.062 248 R HA -0.421 3.873 4.340 -0.076 0.000 0.231 248 R C 1.655 177.891 176.300 -0.107 0.000 1.136 248 R CA 3.611 59.655 56.100 -0.093 0.000 0.948 248 R CB -0.919 29.386 30.300 0.008 0.000 0.845 248 R HN 0.577 8.776 8.270 -0.117 0.000 0.430 249 H N -0.287 118.786 119.070 0.005 0.000 2.319 249 H HA -0.133 4.425 4.556 0.004 0.000 0.299 249 H C 1.480 176.811 175.328 0.004 0.000 1.092 249 H CA 2.676 58.727 56.048 0.004 0.000 1.302 249 H CB -1.103 28.660 29.762 0.002 0.000 1.373 249 H HN 0.308 8.561 8.280 -0.045 0.000 0.497 250 S N -1.438 114.038 115.700 -0.373 0.000 2.423 250 S HA -0.292 4.401 4.470 -0.004 -0.226 0.238 250 S C 0.906 175.466 174.600 -0.067 0.000 1.028 250 S CA 2.762 60.872 58.200 -0.150 0.000 1.000 250 S CB -0.952 62.116 63.200 -0.221 0.000 0.797 250 S HN 0.122 7.746 8.310 -1.144 0.000 0.487 251 I N -2.061 118.463 120.570 -0.076 0.000 3.035 251 I HA 0.024 4.179 4.170 -0.024 0.000 0.271 251 I C 1.774 177.888 176.117 -0.006 0.000 1.190 251 I CA -0.193 61.087 61.300 -0.033 0.000 1.472 251 I CB -0.187 37.792 38.000 -0.036 0.000 1.116 251 I HN -0.624 7.361 8.210 -0.126 0.150 0.443 252 A N -0.134 122.690 122.820 0.007 0.000 2.238 252 A HA -0.076 4.254 4.320 0.017 0.000 0.208 252 A C 0.627 178.231 177.584 0.034 0.000 1.177 252 A CA 2.004 54.056 52.037 0.025 0.000 0.804 252 A CB -0.570 18.454 19.000 0.040 0.000 0.823 252 A HN -0.260 7.774 8.150 -0.000 0.116 0.482 253 Q N -4.127 115.695 119.800 0.035 0.000 2.217 253 Q HA 0.087 4.448 4.340 0.034 0.000 0.217 253 Q C 0.097 176.111 176.000 0.023 0.000 0.844 253 Q CA -0.460 55.365 55.803 0.037 0.000 0.957 253 Q CB 0.539 29.310 28.738 0.056 0.000 1.127 253 Q HN -0.291 7.908 8.270 0.027 0.088 0.503 254 L N 0.159 121.391 121.223 0.016 0.000 2.475 254 L HA -0.114 4.233 4.340 0.012 0.000 0.212 254 L C -0.057 176.820 176.870 0.011 0.000 1.204 254 L CA -0.023 54.824 54.840 0.011 0.000 0.843 254 L CB 0.665 42.729 42.059 0.007 0.000 1.360 254 L HN -0.775 7.404 8.230 0.014 0.060 0.527 255 D N -4.324 116.082 120.400 0.009 0.000 2.294 255 D HA 0.179 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 -2.158 51.847 54.000 0.008 0.000 0.950 255 D CB 0.549 41.353 40.800 0.007 0.000 1.158 255 D HN -0.113 8.262 8.370 0.008 0.000 0.453 256 P HA -0.297 4.127 4.420 0.006 0.000 0.216 256 P C 1.301 178.604 177.300 0.005 0.000 1.153 256 P CA 2.674 65.777 63.100 0.006 0.000 0.858 256 P CB 0.284 31.987 31.700 0.005 0.000 0.789 257 E N -2.571 117.632 120.200 0.005 0.000 2.204 257 E HA -0.351 4.001 4.350 0.004 0.000 0.194 257 E C 1.454 178.057 176.600 0.004 0.000 0.989 257 E CA 2.309 58.711 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 -0.218 8.199 8.360 0.005 -0.054 0.477 258 A N 0.057 122.880 122.820 0.005 0.000 1.854 258 A HA -0.192 4.131 4.320 0.005 0.000 0.214 258 A C 2.033 179.620 177.584 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 18.291 19.000 0.006 0.000 0.832 258 A HN -0.451 7.725 8.150 0.005 -0.024 0.442 259 L N -2.599 118.627 121.223 0.004 0.000 2.089 259 L HA -0.459 3.882 4.340 0.002 0.000 0.213 259 L C 2.708 179.579 176.870 0.003 0.000 1.079 259 L CA 2.794 57.636 54.840 0.003 0.000 0.758 259 L CB -0.720 41.342 42.059 0.004 0.000 0.891 259 L HN -0.163 8.070 8.230 0.005 0.000 0.433 260 G N -2.843 105.958 108.800 0.003 0.000 2.421 260 G HA2 -0.418 3.544 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 0.713 175.614 174.900 0.002 0.000 1.171 260 G CA 2.374 47.476 45.100 0.002 0.000 0.775 260 G HN -0.257 8.019 8.290 0.003 0.015 0.543 261 N N 2.181 120.882 118.700 0.002 0.000 2.084 261 N HA -0.223 4.518 4.740 0.001 0.000 0.190 261 N C 2.386 177.897 175.510 0.001 0.000 1.030 261 N CA 2.576 55.627 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 -0.870 7.433 8.380 0.003 0.078 0.423 262 I N 0.714 121.284 120.570 0.001 0.000 2.099 262 I HA -0.518 3.653 4.170 0.000 0.000 0.239 262 I C 1.482 177.599 176.117 -0.001 0.000 1.066 262 I CA 3.029 64.329 61.300 0.000 0.000 1.324 262 I CB -1.026 36.974 38.000 -0.000 0.000 1.037 262 I HN 0.020 8.231 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 -0.454 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 60.032 56.287 0.000 0.000 0.926 263 K CB -0.456 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 -1.505 118.895 120.400 -0.000 0.000 2.148 264 K HA -0.257 4.063 4.320 -0.001 0.000 0.204 264 K C 2.355 178.954 176.600 -0.002 0.000 1.050 264 K CA 2.780 59.066 56.287 -0.001 0.000 0.942 264 K CB -0.158 32.341 32.500 -0.001 0.000 0.724 264 K HN -0.679 7.565 8.250 0.000 0.006 0.446 265 L N 0.338 121.560 121.223 -0.002 0.000 1.989 265 L HA -0.359 3.977 4.340 -0.005 0.000 0.211 265 L C 1.580 178.447 176.870 -0.005 0.000 1.071 265 L CA 3.275 58.113 54.840 -0.004 0.000 0.749 265 L CB -0.381 41.676 42.059 -0.004 0.000 0.890 265 L HN -0.121 7.979 8.230 -0.002 0.129 0.431 266 S N -1.557 114.140 115.700 -0.004 0.000 2.368 266 S HA -0.452 4.015 4.470 -0.005 0.000 0.224 266 S C 1.656 176.255 174.600 -0.002 0.000 1.029 266 S CA 3.748 61.946 58.200 -0.003 0.000 0.988 266 S CB -0.043 63.156 63.200 -0.002 0.000 0.838 266 S HN -0.197 8.112 8.310 -0.003 0.000 0.462 267 N N 2.115 120.814 118.700 -0.001 0.000 2.025 267 N HA -0.335 4.405 4.740 0.000 0.000 0.194 267 N C 2.311 177.821 175.510 -0.001 0.000 1.044 267 N CA 2.983 56.033 53.050 -0.001 0.000 0.851 267 N CB -0.395 38.092 38.487 -0.000 0.000 1.036 267 N HN -0.510 7.870 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 -0.239 4.099 4.340 -0.002 0.000 0.237 268 R C 2.303 178.601 176.300 -0.004 0.000 1.137 268 R CA 2.199 58.297 56.100 -0.003 0.000 0.951 268 R CB -0.360 29.938 30.300 -0.004 0.000 0.851 268 R HN -0.186 8.083 8.270 -0.002 0.000 0.434 269 L N -1.269 119.950 121.223 -0.005 0.000 2.012 269 L HA -0.325 4.010 4.340 -0.008 0.000 0.210 269 L C 1.371 178.238 176.870 -0.004 0.000 1.073 269 L CA 2.960 57.796 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 -0.381 7.846 8.230 -0.005 0.000 0.431 270 A N -3.572 119.246 122.820 -0.002 0.000 1.986 270 A HA -0.380 3.940 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 3.005 55.042 52.037 0.001 0.000 0.640 270 A CB -0.977 18.024 19.000 0.002 0.000 0.811 270 A HN -0.032 8.116 8.150 -0.002 0.000 0.451 271 Q N -1.508 118.293 119.800 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 58.708 55.803 0.003 0.000 0.840 271 Q CB -0.088 28.651 28.738 0.001 0.000 0.898 271 Q HN -0.616 7.526 8.270 0.000 0.128 0.430 272 I N -0.418 120.152 120.570 -0.000 0.000 2.163 272 I HA -0.520 3.650 4.170 -0.001 0.000 0.243 272 I C 2.012 178.129 176.117 0.000 0.000 1.085 272 I CA 3.480 64.779 61.300 -0.002 0.000 1.347 272 I CB -0.282 37.714 38.000 -0.006 0.000 1.044 272 I HN -0.718 7.408 8.210 -0.002 0.083 0.408 273 C N -1.410 117.890 119.300 0.000 0.000 2.386 273 C HA -0.475 3.982 4.460 -0.004 0.000 0.279 273 C C 2.806 177.803 174.990 0.012 0.000 1.208 273 C CA 4.080 63.099 59.018 0.002 0.000 1.747 273 C CB -1.483 26.258 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 -0.014 115.697 115.700 0.019 0.000 2.402 274 S HA -0.344 4.155 4.470 0.048 0.000 0.233 274 S C 1.455 176.073 174.600 0.030 0.000 1.030 274 S CA 2.701 60.920 58.200 0.031 0.000 1.003 274 S CB -0.409 62.805 63.200 0.025 0.000 0.813 274 S HN -0.487 7.832 8.310 0.014 0.000 0.477 275 S N 0.704 116.415 115.700 0.017 0.000 2.402 275 S HA -0.122 4.358 4.470 0.016 0.000 0.229 275 S C 0.073 174.683 174.600 0.016 0.000 1.021 275 S CA 1.822 60.031 58.200 0.014 0.000 0.974 275 S CB 0.327 63.531 63.200 0.007 0.000 0.800 275 S HN -0.557 7.638 8.310 0.013 0.123 0.484 276 I N 0.241 120.818 120.570 0.012 0.000 2.696 276 I HA -0.121 4.051 4.170 0.004 0.000 0.284 276 I C -0.387 175.740 176.117 0.017 0.000 1.129 276 I CA 0.272 61.576 61.300 0.006 0.000 1.410 276 I CB 0.644 38.640 38.000 -0.007 0.000 1.399 276 I HN -0.683 7.392 8.210 0.011 0.141 0.579 277 R N 4.957 125.465 120.500 0.013 0.000 2.230 277 R HA 0.120 4.500 4.340 0.067 0.000 0.337 277 R C -0.250 176.041 176.300 -0.016 0.000 1.063 277 R CA 0.164 56.281 56.100 0.028 0.000 0.935 277 R CB 0.068 30.385 30.300 0.030 0.000 1.121 277 R HN 0.185 8.458 8.270 0.005 0.000 0.486 278 T N 2.763 117.271 114.554 -0.076 0.000 3.023 278 T HA 0.069 4.346 4.350 -0.122 0.000 0.253 278 T C 0.448 174.973 174.700 -0.292 0.000 1.038 278 T CA 1.077 63.055 62.100 -0.203 0.000 0.962 278 T CB 0.336 69.031 68.868 -0.289 0.000 1.018 278 T HN 0.444 8.664 8.240 -0.035 0.000 0.521 279 H N -1.064 118.004 119.070 -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 0.035 56.081 56.048 -0.002 0.000 1.179 279 H CB 0.557 30.318 29.762 -0.002 0.000 1.458 279 H HN -0.133 8.125 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 8.235 8.250 0.061 0.051 0.543