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_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLR 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 0.000 176.622 176.600 0.037 0.000 0.988 16 K CA 0.000 56.302 56.287 0.025 0.000 0.838 16 K CB 0.000 32.508 32.500 0.013 0.000 1.064 17 R N 0.643 121.159 120.500 0.027 0.000 2.787 17 R HA 0.712 5.059 4.340 0.011 0.000 0.271 17 R C -0.487 175.842 176.300 0.049 0.000 0.993 17 R CA -0.528 55.574 56.100 0.003 0.000 0.993 17 R CB 1.496 31.765 30.300 -0.052 0.000 1.155 17 R HN 0.779 nan 8.270 nan 0.000 0.486 18 H N -1.165 117.905 119.070 -0.000 0.000 2.869 18 H HA 0.651 5.207 4.556 -0.000 0.000 0.342 18 H C -0.633 174.695 175.328 -0.000 0.000 1.250 18 H CA -1.123 54.925 56.048 -0.000 0.000 1.217 18 H CB 1.360 31.122 29.762 -0.000 0.000 1.917 18 H HN 0.378 nan 8.280 nan 0.000 0.586 19 R N -0.277 120.249 120.500 0.043 0.000 3.018 19 R HA 0.542 4.889 4.340 0.011 0.000 0.243 19 R C -0.957 175.431 176.300 0.147 0.000 1.315 19 R CA -1.319 54.772 56.100 -0.016 0.000 1.039 19 R CB 1.477 31.776 30.300 -0.001 0.000 1.315 19 R HN 0.533 nan 8.270 nan 0.000 0.492 20 K N 0.563 121.004 120.400 0.069 0.000 2.259 20 K HA 0.559 4.886 4.320 0.011 0.000 0.252 20 K C -1.282 175.342 176.600 0.040 0.000 0.936 20 K CA -0.777 55.555 56.287 0.076 0.000 0.810 20 K CB 2.519 35.055 32.500 0.059 0.000 1.143 20 K HN 0.127 nan 8.250 nan 0.000 0.427 21 V N 3.099 123.034 119.914 0.036 0.000 2.577 21 V HA 0.217 4.344 4.120 0.011 0.000 0.303 21 V C -0.734 175.371 176.094 0.018 0.000 1.042 21 V CA -1.049 61.265 62.300 0.023 0.000 0.872 21 V CB 1.622 33.458 31.823 0.021 0.000 0.998 21 V HN 0.598 nan 8.190 nan 0.000 0.423 22 L N 6.407 127.638 121.223 0.013 0.000 2.455 22 L HA 0.453 4.799 4.340 0.011 0.000 0.272 22 L C 0.348 177.223 176.870 0.009 0.000 1.174 22 L CA 0.927 55.773 54.840 0.010 0.000 0.869 22 L CB 0.082 42.146 42.059 0.008 0.000 1.130 22 L HN 0.682 nan 8.230 nan 0.000 0.474 23 R N 0.000 120.505 120.500 0.008 0.000 2.786 23 R HA 0.000 4.346 4.340 0.011 0.000 0.208 23 R CA 0.000 56.104 56.100 0.006 0.000 0.921 23 R CB 0.000 30.304 30.300 0.007 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535