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_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 0.019 0.000 0.988 16 K CA 0.000 56.296 56.287 0.015 0.000 0.838 16 K CB 0.000 32.513 32.500 0.022 0.000 1.064 17 R N 0.650 121.149 120.500 -0.001 0.000 2.543 17 R HA 0.706 5.052 4.340 0.010 0.000 0.268 17 R C 0.299 176.605 176.300 0.009 0.000 1.067 17 R CA -0.431 55.646 56.100 -0.039 0.000 1.142 17 R CB 0.818 31.069 30.300 -0.083 0.000 1.110 17 R HN 0.996 nan 8.270 nan 0.000 0.549 18 H N -1.360 117.710 119.070 -0.000 0.000 2.754 18 H HA 0.616 5.172 4.556 -0.000 0.000 0.352 18 H C -0.635 174.693 175.328 -0.000 0.000 1.213 18 H CA -1.108 54.940 56.048 -0.000 0.000 1.244 18 H CB 1.248 31.010 29.762 -0.000 0.000 1.843 18 H HN 0.295 nan 8.280 nan 0.000 0.587 19 R N -0.111 120.469 120.500 0.132 0.000 2.919 19 R HA 0.471 4.817 4.340 0.010 0.000 0.260 19 R C -0.901 175.512 176.300 0.189 0.000 1.067 19 R CA -1.246 54.893 56.100 0.065 0.000 1.003 19 R CB 1.991 32.314 30.300 0.038 0.000 1.192 19 R HN 0.615 nan 8.270 nan 0.000 0.488 20 K N 0.854 121.316 120.400 0.103 0.000 2.207 20 K HA 0.545 4.871 4.320 0.010 0.000 0.255 20 K C -1.180 175.448 176.600 0.047 0.000 0.941 20 K CA -0.740 55.598 56.287 0.086 0.000 0.825 20 K CB 2.249 34.792 32.500 0.071 0.000 1.119 20 K HN 0.133 nan 8.250 nan 0.000 0.430 21 V N 3.626 123.562 119.914 0.037 0.000 2.612 21 V HA 0.277 4.403 4.120 0.010 0.000 0.301 21 V C -1.198 174.907 176.094 0.018 0.000 1.059 21 V CA -0.926 61.388 62.300 0.024 0.000 0.886 21 V CB 1.608 33.445 31.823 0.023 0.000 1.007 21 V HN 0.583 nan 8.190 nan 0.000 0.426 22 L N 6.249 127.480 121.223 0.014 0.000 2.317 22 L HA 0.921 5.267 4.340 0.010 0.000 0.281 22 L C -0.066 176.809 176.870 0.008 0.000 1.024 22 L CA 0.059 54.905 54.840 0.010 0.000 0.810 22 L CB 1.370 43.434 42.059 0.009 0.000 1.240 22 L HN 0.863 nan 8.230 nan 0.000 0.427 23 R N 1.681 122.185 120.500 0.007 0.000 2.905 23 R HA 0.681 5.027 4.340 0.010 0.000 0.260 23 R C -0.718 175.585 176.300 0.004 0.000 1.086 23 R CA -0.891 55.212 56.100 0.005 0.000 0.978 23 R CB -0.035 30.268 30.300 0.005 0.000 1.215 23 R HN 0.379 nan 8.270 nan 0.000 0.480 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 0.003 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