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 2rje_1_P 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 0.000 176.616 176.600 0.026 0.000 0.988 16 K CA 0.000 56.289 56.287 0.003 0.000 0.838 16 K CB 0.000 32.505 32.500 0.008 0.000 1.064 17 R N 1.869 122.389 120.500 0.034 0.000 2.480 17 R HA -0.007 4.333 4.340 -0.000 0.000 0.303 17 R C -1.036 175.330 176.300 0.110 0.000 0.985 17 R CA 0.357 56.494 56.100 0.060 0.000 1.051 17 R CB -0.064 30.261 30.300 0.041 0.000 0.935 17 R HN 0.419 nan 8.270 nan 0.000 0.410 18 H N 5.554 124.624 119.070 -0.000 0.000 2.595 18 H HA 0.285 4.841 4.556 -0.000 0.000 0.313 18 H C -0.283 175.045 175.328 -0.000 0.000 1.023 18 H CA -1.058 54.990 56.048 -0.000 0.000 1.218 18 H CB 0.516 30.278 29.762 -0.000 0.000 1.403 18 H HN 0.491 nan 8.280 nan 0.000 0.477 22 L N 5.299 126.517 121.223 -0.009 0.000 2.462 22 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 22 L C 0.385 177.252 176.870 -0.004 0.000 1.166 22 L CA 0.273 55.108 54.840 -0.008 0.000 0.880 22 L CB 0.339 42.394 42.059 -0.007 0.000 1.142 22 L HN 0.600 nan 8.230 nan 0.000 0.473 23 R N 2.329 122.826 120.500 -0.004 0.000 2.725 23 R HA 0.446 4.786 4.340 -0.000 0.000 0.277 23 R C -1.444 174.855 176.300 -0.002 0.000 0.987 23 R CA -0.915 55.184 56.100 -0.002 0.000 0.901 23 R CB 2.462 32.761 30.300 -0.000 0.000 1.207 23 R HN 0.624 nan 8.270 nan 0.000 0.463 24 D N 0.000 120.400 120.400 -0.001 0.000 6.856 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 24 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 24 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 24 D HN 0.000 nan 8.370 nan 0.000 0.683