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 1a5h_1_D DATA FIRST_RESID 1 DATA SEQUENCE CGLRQY 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.988 174.990 -0.003 0.000 1.270 1 C CA 0.000 59.015 59.018 -0.004 0.000 1.963 1 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 2 G N -0.329 108.467 108.800 -0.006 0.000 2.175 2 G HA2 -0.300 nan 3.960 nan 0.000 0.265 2 G HA3 -0.300 nan 3.960 nan 0.000 0.265 2 G C -1.386 173.511 174.900 -0.005 0.000 0.979 2 G CA 0.294 45.392 45.100 -0.004 0.000 0.663 2 G HN 0.075 8.359 8.290 -0.009 0.000 0.533 3 L N -1.134 120.082 121.223 -0.012 0.000 2.334 3 L HA 0.307 nan 4.340 nan 0.000 0.275 3 L C -0.431 176.412 176.870 -0.045 0.000 1.036 3 L CA -0.385 54.446 54.840 -0.015 0.000 0.807 3 L CB 0.778 42.834 42.059 -0.006 0.000 1.231 3 L HN -0.536 7.616 8.230 -0.012 0.070 0.438 4 R N 1.989 122.443 120.500 -0.076 0.000 3.006 4 R HA 0.402 nan 4.340 nan 0.000 0.261 4 R C -1.689 174.504 176.300 -0.178 0.000 1.113 4 R CA -1.078 54.938 56.100 -0.140 0.000 0.973 4 R CB 1.353 31.529 30.300 -0.207 0.000 1.341 4 R HN 0.298 8.534 8.270 -0.056 0.000 0.437 5 Q N -1.000 118.643 119.800 -0.262 0.000 2.458 5 Q HA 0.490 nan 4.340 nan 0.000 0.282 5 Q C -1.710 174.050 176.000 -0.401 0.000 1.106 5 Q CA -0.868 54.807 55.803 -0.214 0.000 0.814 5 Q CB 2.847 31.530 28.738 -0.091 0.000 1.425 5 Q HN 0.354 8.461 8.270 -0.272 0.000 0.437 6 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 6 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 6 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 6 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 6 Y HN 0.000 8.342 8.280 0.104 0.000 0.758