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 3osz_1_B DATA FIRST_RESID 1 DATA SEQUENCE KGEADALSLD 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 G N 0.435 109.235 108.800 -0.000 0.000 2.273 2 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.162 2 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.162 2 G C 0.243 175.143 174.900 -0.000 0.000 1.006 2 G CA 0.472 45.572 45.100 -0.000 0.000 0.704 2 G HN 0.464 8.754 8.290 -0.000 0.000 0.487 3 E N -0.289 119.911 120.200 -0.000 0.000 3.015 3 E HA 0.728 5.078 4.350 -0.000 0.000 0.334 3 E C 1.457 178.057 176.600 -0.000 0.000 0.651 3 E CA 0.550 56.950 56.400 -0.000 0.000 1.585 3 E CB 0.650 30.350 29.700 -0.000 0.000 2.009 3 E HN 0.569 8.929 8.360 -0.000 0.000 0.525 4 A N 0.193 123.013 122.820 -0.000 0.000 4.069 4 A HA 0.443 4.763 4.320 -0.000 0.000 0.188 4 A C -1.223 176.361 177.584 -0.000 0.000 0.718 4 A CA 0.301 52.338 52.037 -0.000 0.000 0.753 4 A CB 0.281 19.281 19.000 -0.000 0.000 1.566 4 A HN 0.426 8.576 8.150 -0.000 0.000 0.836 5 D N -2.578 117.822 120.400 -0.000 0.000 4.621 5 D HA 0.125 4.765 4.640 -0.000 0.000 0.241 5 D C 0.071 176.371 176.300 -0.000 0.000 1.065 5 D CA 1.365 55.365 54.000 -0.000 0.000 1.247 5 D CB -0.987 39.813 40.800 -0.000 0.000 0.793 5 D HN 1.367 9.737 8.370 -0.000 0.000 0.391 6 A N 3.079 125.899 122.820 -0.000 0.000 2.295 6 A HA 0.462 4.782 4.320 -0.000 0.000 0.193 6 A C 1.544 179.128 177.584 -0.000 0.000 1.512 6 A CA 0.810 52.847 52.037 -0.000 0.000 1.103 6 A CB 0.201 19.201 19.000 -0.000 0.000 1.331 6 A HN 1.360 9.510 8.150 -0.000 0.000 0.501 7 L N -0.724 120.499 121.223 -0.000 0.000 4.800 7 L HA -0.146 4.194 4.340 -0.000 0.000 0.412 7 L C -0.539 176.331 176.870 -0.000 0.000 1.063 7 L CA 0.947 55.787 54.840 -0.000 0.000 1.114 7 L CB -1.585 40.474 42.059 -0.000 0.000 2.089 7 L HN 0.224 8.454 8.230 -0.000 0.000 0.686 8 S N -0.054 115.646 115.700 -0.000 0.000 2.733 8 S HA 0.679 5.149 4.470 -0.000 0.000 0.294 8 S C -0.435 174.165 174.600 -0.000 0.000 1.149 8 S CA -0.508 57.692 58.200 -0.000 0.000 1.034 8 S CB 2.015 65.215 63.200 -0.000 0.000 1.015 8 S HN 0.260 8.570 8.310 -0.000 0.000 0.486 9 L N 3.665 124.888 121.223 -0.000 0.000 2.448 9 L HA 0.731 5.071 4.340 -0.000 0.000 0.258 9 L C -0.645 176.225 176.870 -0.000 0.000 1.104 9 L CA 0.120 54.960 54.840 -0.000 0.000 0.800 9 L CB 0.861 42.920 42.059 -0.000 0.000 1.241 9 L HN 0.643 8.873 8.230 -0.000 0.000 0.472 10 D N 0.000 120.400 120.400 -0.000 0.000 6.856 10 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 10 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 10 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 10 D HN 0.000 8.370 8.370 -0.000 0.000 0.683