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_E 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 0.000 176.610 176.600 0.016 0.000 0.988 16 K CA 0.000 56.295 56.287 0.014 0.000 0.838 16 K CB 0.000 32.514 32.500 0.023 0.000 1.064 17 R N 1.838 122.336 120.500 -0.003 0.000 2.368 17 R HA 0.273 4.619 4.340 0.010 0.000 0.302 17 R C -0.030 176.263 176.300 -0.012 0.000 1.002 17 R CA -0.804 55.268 56.100 -0.047 0.000 0.929 17 R CB 0.727 30.979 30.300 -0.081 0.000 1.073 17 R HN 0.623 nan 8.270 nan 0.000 0.464 18 H N 0.118 119.188 119.070 -0.000 0.000 2.499 18 H HA 0.499 5.055 4.556 -0.000 0.000 0.352 18 H C -0.246 175.082 175.328 -0.000 0.000 1.237 18 H CA -0.768 55.280 56.048 -0.000 0.000 1.343 18 H CB 1.055 30.817 29.762 -0.000 0.000 1.578 18 H HN 0.337 nan 8.280 nan 0.000 0.577 22 L N 5.639 126.869 121.223 0.012 0.000 2.317 22 L HA 0.998 5.344 4.340 0.010 0.000 0.281 22 L C -0.127 176.747 176.870 0.007 0.000 1.024 22 L CA 0.038 54.883 54.840 0.009 0.000 0.810 22 L CB 1.516 43.579 42.059 0.008 0.000 1.240 22 L HN 0.880 nan 8.230 nan 0.000 0.427 23 R N 1.605 122.108 120.500 0.006 0.000 2.888 23 R HA 0.677 5.023 4.340 0.010 0.000 0.264 23 R C -0.712 175.591 176.300 0.004 0.000 1.045 23 R CA -0.903 55.200 56.100 0.005 0.000 0.962 23 R CB -0.010 30.292 30.300 0.005 0.000 1.210 23 R HN 0.375 nan 8.270 nan 0.000 0.479 24 D N 0.000 120.402 120.400 0.003 0.000 6.856 24 D HA 0.000 4.646 4.640 0.010 0.000 0.175 24 D CA 0.000 54.002 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