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_Q DATA FIRST_RESID 18 DATA SEQUENCE HRXVLRDN 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 18 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 18 H C 0.000 175.328 175.328 -0.000 0.000 0.993 18 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 18 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 22 L N 5.337 126.553 121.223 -0.011 0.000 2.433 22 L HA 0.437 4.777 4.340 0.000 0.000 0.275 22 L C 0.266 177.132 176.870 -0.006 0.000 1.128 22 L CA 0.075 54.910 54.840 -0.009 0.000 0.875 22 L CB 0.239 42.294 42.059 -0.008 0.000 1.171 22 L HN 0.543 nan 8.230 nan 0.000 0.463 23 R N 2.704 123.201 120.500 -0.005 0.000 2.562 23 R HA 0.248 4.588 4.340 0.000 0.000 0.298 23 R C -0.394 175.905 176.300 -0.002 0.000 0.961 23 R CA -0.617 55.482 56.100 -0.003 0.000 0.881 23 R CB 2.074 32.373 30.300 -0.001 0.000 1.159 23 R HN 0.565 nan 8.270 nan 0.000 0.450 24 D N 0.128 120.527 120.400 -0.001 0.000 2.501 24 D HA 0.031 4.671 4.640 0.000 0.000 0.224 24 D C -0.086 176.213 176.300 -0.000 0.000 1.202 24 D CA -0.330 53.669 54.000 -0.001 0.000 0.829 24 D CB -0.015 40.784 40.800 -0.001 0.000 1.023 24 D HN 0.652 nan 8.370 nan 0.000 0.499 25 N N 0.000 118.700 118.700 0.000 0.000 1.763 25 N HA 0.000 4.740 4.740 0.000 0.000 0.220 25 N CA 0.000 53.050 53.050 0.001 0.000 0.885 25 N CB 0.000 38.488 38.487 0.001 0.000 1.341 25 N HN 0.000 nan 8.380 nan 0.000 0.667