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 3f9z_1_G DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVL 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 0.000 176.611 176.600 0.018 0.000 0.988 16 K CA 0.000 56.296 56.287 0.014 0.000 0.838 16 K CB 0.000 32.513 32.500 0.021 0.000 1.064 17 R N 1.715 122.209 120.500 -0.009 0.000 2.643 17 R HA 0.429 4.769 4.340 0.000 0.000 0.270 17 R C 0.614 176.909 176.300 -0.009 0.000 1.061 17 R CA -0.023 56.045 56.100 -0.055 0.000 1.107 17 R CB 0.259 30.508 30.300 -0.085 0.000 0.999 17 R HN 0.959 nan 8.270 nan 0.000 0.460 18 H N -1.194 117.876 119.070 -0.000 0.000 2.649 18 H HA 0.765 5.321 4.556 -0.000 0.000 0.337 18 H C 0.099 175.427 175.328 -0.000 0.000 1.282 18 H CA -0.830 55.218 56.048 -0.000 0.000 1.333 18 H CB 0.693 30.455 29.762 -0.000 0.000 1.787 18 H HN 0.622 nan 8.280 nan 0.000 0.632 19 R N 0.171 120.790 120.500 0.199 0.000 3.084 19 R HA 0.708 5.048 4.340 0.000 0.000 0.234 19 R C -0.838 175.587 176.300 0.209 0.000 1.433 19 R CA -0.927 55.238 56.100 0.108 0.000 1.053 19 R CB 0.332 30.666 30.300 0.056 0.000 1.449 19 R HN 0.846 nan 8.270 nan 0.000 0.505 20 K N -0.054 120.409 120.400 0.106 0.000 2.426 20 K HA 0.741 5.061 4.320 0.000 0.000 0.251 20 K C -1.533 175.095 176.600 0.047 0.000 0.941 20 K CA -1.076 55.261 56.287 0.084 0.000 0.808 20 K CB 2.567 35.110 32.500 0.071 0.000 1.265 20 K HN 0.273 nan 8.250 nan 0.000 0.432 21 V N 2.657 122.592 119.914 0.034 0.000 2.733 21 V HA 0.267 4.387 4.120 0.000 0.000 0.306 21 V C -0.790 175.314 176.094 0.016 0.000 1.084 21 V CA -0.968 61.345 62.300 0.022 0.000 0.905 21 V CB 1.801 33.636 31.823 0.020 0.000 1.010 21 V HN 0.630 nan 8.190 nan 0.000 0.424 22 L N 0.000 121.231 121.223 0.013 0.000 2.949 22 L HA 0.000 4.340 4.340 0.000 0.000 0.249 22 L CA 0.000 54.846 54.840 0.009 0.000 0.813 22 L CB 0.000 42.064 42.059 0.008 0.000 0.961 22 L HN 0.000 nan 8.230 nan 0.000 0.502