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 3f9w_1_E DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRD 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 56.295 56.287 0.013 0.000 0.838 16 K CB 0.000 32.512 32.500 0.019 0.000 1.064 17 R N 1.052 121.550 120.500 -0.004 0.000 2.707 17 R HA 0.581 4.926 4.340 0.010 0.000 0.270 17 R C 0.678 176.983 176.300 0.007 0.000 1.083 17 R CA -0.062 56.015 56.100 -0.039 0.000 1.182 17 R CB 0.382 30.631 30.300 -0.085 0.000 1.084 17 R HN 0.960 nan 8.270 nan 0.000 0.528 18 H N -1.257 117.813 119.070 -0.000 0.000 2.713 18 H HA 0.590 5.146 4.556 -0.000 0.000 0.340 18 H C -0.522 174.806 175.328 -0.000 0.000 1.271 18 H CA -1.062 54.986 56.048 -0.000 0.000 1.306 18 H CB 1.113 30.875 29.762 -0.000 0.000 1.839 18 H HN 0.315 nan 8.280 nan 0.000 0.627 19 R N -0.252 120.326 120.500 0.129 0.000 2.919 19 R HA 0.475 4.821 4.340 0.010 0.000 0.260 19 R C -0.881 175.545 176.300 0.211 0.000 1.067 19 R CA -1.245 54.895 56.100 0.066 0.000 1.003 19 R CB 1.777 32.100 30.300 0.039 0.000 1.192 19 R HN 0.604 nan 8.270 nan 0.000 0.488 20 K N 0.885 121.349 120.400 0.106 0.000 2.244 20 K HA 0.510 4.835 4.320 0.010 0.000 0.260 20 K C -1.288 175.342 176.600 0.050 0.000 0.951 20 K CA -0.642 55.701 56.287 0.093 0.000 0.826 20 K CB 2.225 34.771 32.500 0.078 0.000 1.108 20 K HN 0.133 nan 8.250 nan 0.000 0.433 21 V N 4.011 123.950 119.914 0.041 0.000 2.623 21 V HA 0.332 4.458 4.120 0.010 0.000 0.304 21 V C -1.225 174.880 176.094 0.019 0.000 1.054 21 V CA -0.935 61.381 62.300 0.026 0.000 0.882 21 V CB 1.744 33.583 31.823 0.026 0.000 1.002 21 V HN 0.578 nan 8.190 nan 0.000 0.424 22 L N 6.057 127.289 121.223 0.014 0.000 2.329 22 L HA 0.911 5.257 4.340 0.010 0.000 0.279 22 L C -0.122 176.753 176.870 0.008 0.000 1.014 22 L CA -0.056 54.790 54.840 0.010 0.000 0.814 22 L CB 1.523 43.587 42.059 0.009 0.000 1.257 22 L HN 0.860 nan 8.230 nan 0.000 0.424 23 R N 1.620 122.124 120.500 0.007 0.000 2.912 23 R HA 0.682 5.028 4.340 0.010 0.000 0.262 23 R C -0.640 175.663 176.300 0.004 0.000 1.057 23 R CA -0.888 55.216 56.100 0.005 0.000 0.981 23 R CB -0.019 30.284 30.300 0.005 0.000 1.201 23 R HN 0.380 nan 8.270 nan 0.000 0.484 24 D N 0.000 120.402 120.400 0.004 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 0.003 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