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 3f9x_1_G DATA FIRST_RESID 16 DATA SEQUENCE KRHRXVLRD 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.608 176.600 0.013 0.000 0.988 16 K CA 0.000 56.296 56.287 0.015 0.000 0.838 16 K CB 0.000 32.515 32.500 0.026 0.000 1.064 17 R N 1.738 122.230 120.500 -0.013 0.000 2.410 17 R HA 0.506 4.847 4.340 0.000 0.000 0.288 17 R C 0.207 176.491 176.300 -0.028 0.000 1.051 17 R CA -0.604 55.455 56.100 -0.068 0.000 1.021 17 R CB 0.592 30.835 30.300 -0.096 0.000 1.032 17 R HN 0.958 nan 8.270 nan 0.000 0.481 18 H N 0.691 119.761 119.070 -0.000 0.000 2.488 18 H HA 0.484 5.040 4.556 -0.000 0.000 0.347 18 H C -0.096 175.232 175.328 -0.000 0.000 1.174 18 H CA -0.965 55.083 56.048 -0.000 0.000 1.307 18 H CB 1.059 30.821 29.762 -0.000 0.000 1.517 18 H HN 0.551 nan 8.280 nan 0.000 0.554 22 L N 4.308 125.537 121.223 0.010 0.000 2.455 22 L HA 0.501 4.841 4.340 0.000 0.000 0.272 22 L C 0.628 177.502 176.870 0.006 0.000 1.174 22 L CA 0.675 55.519 54.840 0.008 0.000 0.869 22 L CB 0.643 42.706 42.059 0.007 0.000 1.130 22 L HN 0.743 nan 8.230 nan 0.000 0.474 23 R N 2.929 123.432 120.500 0.005 0.000 2.583 23 R HA 0.307 4.647 4.340 0.000 0.000 0.268 23 R C -0.369 175.933 176.300 0.003 0.000 1.101 23 R CA 0.004 56.107 56.100 0.004 0.000 1.180 23 R CB 0.367 30.669 30.300 0.003 0.000 1.128 23 R HN 0.910 nan 8.270 nan 0.000 0.568 24 D N 0.000 120.402 120.400 0.003 0.000 6.856 24 D HA 0.000 4.640 4.640 0.000 0.000 0.175 24 D CA 0.000 54.001 54.000 0.002 0.000 0.868 24 D CB 0.000 40.801 40.800 0.002 0.000 0.688 24 D HN 0.000 nan 8.370 nan 0.000 0.683