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 1zhk_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPEPLPQGQL TAY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.842 54.840 0.004 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 P HA 0.240 nan 4.420 nan 0.000 0.274 2 P C -0.886 176.418 177.300 0.007 0.000 1.256 2 P CA -0.506 62.599 63.100 0.008 0.000 0.795 2 P CB 0.645 32.350 31.700 0.010 0.000 1.038 3 E N 0.993 121.198 120.200 0.008 0.000 2.417 3 E HA 0.104 4.454 4.350 0.000 0.000 0.261 3 E C -1.752 174.851 176.600 0.006 0.000 1.000 3 E CA -1.274 55.129 56.400 0.006 0.000 0.919 3 E CB -0.152 29.551 29.700 0.006 0.000 0.955 3 E HN 0.225 nan 8.360 nan 0.000 0.455 4 P HA 0.036 nan 4.420 nan 0.000 0.269 4 P C -0.702 176.600 177.300 0.004 0.000 1.215 4 P CA -0.101 63.002 63.100 0.004 0.000 0.780 4 P CB 0.486 32.187 31.700 0.002 0.000 0.898 5 L N 3.308 124.534 121.223 0.005 0.000 2.452 5 L HA 0.300 4.640 4.340 0.000 0.000 0.267 5 L C -1.379 175.492 176.870 0.002 0.000 1.188 5 L CA -1.677 53.166 54.840 0.005 0.000 0.821 5 L CB -0.283 41.780 42.059 0.007 0.000 1.102 5 L HN 0.375 nan 8.230 nan 0.000 0.470 6 P HA 0.086 nan 4.420 nan 0.000 0.274 6 P C -0.198 177.102 177.300 0.000 0.000 1.256 6 P CA -0.553 62.547 63.100 -0.001 0.000 0.795 6 P CB 0.850 32.548 31.700 -0.003 0.000 1.038 7 Q N -0.228 119.572 119.800 -0.001 0.000 2.124 7 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 7 Q C 1.455 177.455 176.000 0.001 0.000 0.977 7 Q CA 1.750 57.553 55.803 -0.000 0.000 0.850 7 Q CB -0.689 28.048 28.738 -0.001 0.000 0.901 7 Q HN 0.709 nan 8.270 nan 0.000 0.429 8 G N -0.001 108.799 108.800 0.000 0.000 2.829 8 G HA2 0.121 4.082 3.960 0.000 0.000 0.173 8 G HA3 0.121 4.082 3.960 0.000 0.000 0.173 8 G C -0.514 174.388 174.900 0.003 0.000 1.476 8 G CA -0.426 44.675 45.100 0.001 0.000 1.072 8 G HN 0.196 nan 8.290 nan 0.000 0.577 9 Q N -0.392 119.410 119.800 0.003 0.000 2.286 9 Q HA 0.364 4.704 4.340 0.000 0.000 0.257 9 Q C -0.518 175.486 176.000 0.006 0.000 0.941 9 Q CA -0.745 55.062 55.803 0.006 0.000 0.912 9 Q CB 1.107 29.849 28.738 0.007 0.000 1.192 9 Q HN 0.336 nan 8.270 nan 0.000 0.410 10 L N 4.224 125.453 121.223 0.011 0.000 2.513 10 L HA 0.120 4.460 4.340 0.000 0.000 0.272 10 L C -0.617 176.263 176.870 0.016 0.000 1.187 10 L CA 0.848 55.696 54.840 0.013 0.000 0.895 10 L CB 0.832 42.904 42.059 0.021 0.000 1.147 10 L HN 0.643 nan 8.230 nan 0.000 0.483 11 T N 6.002 120.559 114.554 0.005 0.000 2.799 11 T HA 0.511 4.862 4.350 0.000 0.000 0.296 11 T C 0.498 175.212 174.700 0.022 0.000 0.947 11 T CA 0.017 62.117 62.100 0.001 0.000 1.141 11 T CB 0.550 69.401 68.868 -0.028 0.000 0.891 11 T HN 0.871 nan 8.240 nan 0.000 0.533 12 A N 3.390 126.243 122.820 0.055 0.000 2.280 12 A HA 0.604 4.924 4.320 0.000 0.000 0.268 12 A C -0.239 177.435 177.584 0.150 0.000 1.111 12 A CA -0.518 51.600 52.037 0.135 0.000 0.814 12 A CB 0.077 19.142 19.000 0.109 0.000 1.093 12 A HN 0.725 nan 8.150 nan 0.000 0.498 13 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 13 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 13 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 13 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 13 Y HN 0.000 nan 8.280 nan 0.000 0.000