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 1fll_1_X DATA FIRST_RESID 246 DATA SEQUENCE KTAAPVQETL HGSQPVTQED G 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 246 K HA 0.000 nan 4.320 nan 0.000 0.191 246 K C 0.000 176.600 176.600 0.001 0.000 0.988 246 K CA 0.000 56.287 56.287 0.001 0.000 0.838 246 K CB 0.000 32.500 32.500 0.001 0.000 1.064 247 T N -1.546 113.008 114.554 0.001 0.000 3.028 247 T HA 0.641 4.991 4.350 0.000 0.000 0.181 247 T C 0.521 175.222 174.700 0.001 0.000 0.687 247 T CA -0.018 62.082 62.100 0.001 0.000 2.364 247 T CB 0.335 69.203 68.868 0.001 0.000 2.516 247 T HN 0.130 nan 8.240 nan 0.000 0.365 248 A N -0.085 122.735 122.820 0.001 0.000 2.517 248 A HA 0.758 5.079 4.320 0.000 0.000 0.297 248 A C -0.766 176.819 177.584 0.001 0.000 1.050 248 A CA -0.597 51.441 52.037 0.001 0.000 0.694 248 A CB 1.161 20.161 19.000 0.001 0.000 1.277 248 A HN 1.148 nan 8.150 nan 0.000 0.400 249 A N 3.926 126.746 122.820 0.001 0.000 2.478 249 A HA 0.694 5.014 4.320 0.000 0.000 0.327 249 A C -1.278 176.307 177.584 0.001 0.000 1.431 249 A CA -0.852 51.185 52.037 0.001 0.000 1.014 249 A CB -0.738 18.262 19.000 0.001 0.000 1.143 249 A HN 0.763 nan 8.150 nan 0.000 0.532 250 P HA 0.693 nan 4.420 nan 0.000 0.328 250 P C -0.428 176.874 177.300 0.002 0.000 1.288 250 P CA -0.440 62.661 63.100 0.002 0.000 0.786 250 P CB 0.986 32.687 31.700 0.002 0.000 1.388 251 V N -1.991 117.924 119.914 0.002 0.000 2.716 251 V HA 0.424 4.544 4.120 0.000 0.000 0.304 251 V C 0.187 176.283 176.094 0.004 0.000 1.053 251 V CA -0.247 62.055 62.300 0.003 0.000 0.984 251 V CB 1.169 32.993 31.823 0.002 0.000 1.021 251 V HN 0.520 nan 8.190 nan 0.000 0.467 252 Q N 1.976 121.779 119.800 0.004 0.000 3.071 252 Q HA 0.718 5.058 4.340 0.000 0.000 0.204 252 Q C -0.407 175.597 176.000 0.007 0.000 1.165 252 Q CA -0.077 55.730 55.803 0.005 0.000 0.372 252 Q CB 0.322 29.063 28.738 0.005 0.000 5.650 252 Q HN 0.974 nan 8.270 nan 0.000 0.309 253 E N -2.356 117.848 120.200 0.008 0.000 2.394 253 E HA 0.433 4.783 4.350 0.000 0.000 0.266 253 E C -0.723 175.881 176.600 0.008 0.000 1.065 253 E CA -0.132 56.274 56.400 0.009 0.000 0.885 253 E CB 1.112 30.821 29.700 0.016 0.000 1.659 253 E HN 0.421 nan 8.360 nan 0.000 0.462 254 T N -0.339 114.220 114.554 0.008 0.000 2.923 254 T HA 0.589 4.939 4.350 0.000 0.000 0.180 254 T C -0.719 173.990 174.700 0.015 0.000 0.706 254 T CA -0.175 61.927 62.100 0.004 0.000 2.161 254 T CB 0.097 68.960 68.868 -0.009 0.000 2.518 254 T HN 0.318 nan 8.240 nan 0.000 0.399 255 L N 1.035 122.270 121.223 0.019 0.000 3.992 255 L HA 0.245 4.586 4.340 0.000 0.000 0.266 255 L C -0.816 176.088 176.870 0.058 0.000 1.014 255 L CA -0.450 54.418 54.840 0.047 0.000 1.217 255 L CB 0.260 42.341 42.059 0.037 0.000 1.997 255 L HN 0.541 nan 8.230 nan 0.000 0.604 256 H N 1.845 120.915 119.070 -0.000 0.000 3.077 256 H HA 0.223 4.779 4.556 -0.000 0.000 0.361 256 H C 0.437 175.765 175.328 -0.000 0.000 1.195 256 H CA 2.000 58.048 56.048 -0.000 0.000 1.389 256 H CB 1.032 30.794 29.762 -0.000 0.000 1.323 256 H HN 0.892 nan 8.280 nan 0.000 0.606 257 G N -0.660 108.208 108.800 0.113 0.000 2.543 257 G HA2 0.167 4.127 3.960 0.000 0.000 0.202 257 G HA3 0.167 4.127 3.960 0.000 0.000 0.202 257 G C 0.638 175.609 174.900 0.119 0.000 1.897 257 G CA 0.642 45.790 45.100 0.080 0.000 0.726 257 G HN 0.588 nan 8.290 nan 0.000 0.804 258 S N -2.241 113.512 115.700 0.089 0.000 1.773 258 S HA 0.130 4.600 4.470 0.000 0.000 0.203 258 S C 0.055 174.687 174.600 0.053 0.000 0.762 258 S CA 0.286 58.532 58.200 0.077 0.000 1.503 258 S CB -0.447 62.781 63.200 0.046 0.000 0.926 258 S HN 0.302 nan 8.310 nan 0.000 0.380 259 Q N 2.698 122.515 119.800 0.029 0.000 2.222 259 Q HA 0.568 4.909 4.340 0.000 0.000 0.211 259 Q C -2.423 173.581 176.000 0.007 0.000 1.013 259 Q CA -1.473 54.339 55.803 0.014 0.000 0.993 259 Q CB -0.141 28.599 28.738 0.003 0.000 1.151 259 Q HN 0.389 nan 8.270 nan 0.000 0.544 260 P HA 0.314 nan 4.420 nan 0.000 0.272 260 P C -0.939 176.349 177.300 -0.021 0.000 1.223 260 P CA -0.198 62.900 63.100 -0.002 0.000 0.784 260 P CB 0.961 32.662 31.700 0.000 0.000 0.923 261 V N 0.050 119.946 119.914 -0.030 0.000 2.934 261 V HA 0.280 4.401 4.120 0.000 0.000 0.272 261 V C -1.321 174.739 176.094 -0.057 0.000 1.910 261 V CA -0.026 62.246 62.300 -0.047 0.000 0.906 261 V CB 1.288 33.071 31.823 -0.067 0.000 1.365 261 V HN 1.039 nan 8.190 nan 0.000 0.418 262 T N 1.293 115.814 114.554 -0.056 0.000 2.902 262 T HA 0.544 4.894 4.350 0.000 0.000 0.283 262 T C -0.167 174.489 174.700 -0.073 0.000 1.009 262 T CA -0.516 61.554 62.100 -0.050 0.000 1.051 262 T CB 1.640 70.490 68.868 -0.029 0.000 0.999 262 T HN 0.868 nan 8.240 nan 0.000 0.474 263 Q N 2.882 122.645 119.800 -0.062 0.000 2.385 263 Q HA 0.046 4.386 4.340 0.000 0.000 0.273 263 Q C -0.098 175.878 176.000 -0.040 0.000 1.281 263 Q CA 0.843 56.612 55.803 -0.057 0.000 0.952 263 Q CB -0.075 28.657 28.738 -0.010 0.000 1.419 263 Q HN 0.627 nan 8.270 nan 0.000 0.472 264 E N 1.604 121.773 120.200 -0.051 0.000 2.212 264 E HA 0.361 4.712 4.350 0.000 0.000 0.268 264 E C -1.101 175.483 176.600 -0.028 0.000 0.902 264 E CA -0.575 55.806 56.400 -0.033 0.000 0.779 264 E CB 1.822 31.503 29.700 -0.032 0.000 1.172 264 E HN 0.367 nan 8.360 nan 0.000 0.409 265 D N 0.873 121.263 120.400 -0.016 0.000 2.736 265 D HA 0.406 5.046 4.640 0.000 0.000 0.243 265 D C -0.414 175.881 176.300 -0.008 0.000 1.304 265 D CA -0.405 53.588 54.000 -0.011 0.000 0.934 265 D CB 1.061 41.858 40.800 -0.006 0.000 1.382 265 D HN 0.471 nan 8.370 nan 0.000 0.571 266 G N 0.000 108.795 108.800 -0.008 0.000 5.446 266 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 266 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 266 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925