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 3ij1_1_B DATA FIRST_RESID 17 DATA SEQUENCE RHRXVLR 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.165 176.300 -0.225 0.000 0.893 17 R CA 0.000 55.915 56.100 -0.308 0.000 0.921 17 R CB 0.000 29.924 30.300 -0.626 0.000 0.687 18 H N 2.630 121.700 119.070 -0.000 0.000 2.641 18 H HA 0.480 5.036 4.556 -0.000 0.000 0.295 18 H C -0.479 174.849 175.328 -0.000 0.000 1.070 18 H CA -0.810 55.238 56.048 -0.000 0.000 1.257 18 H CB 1.199 30.961 29.762 -0.000 0.000 1.393 18 H HN 0.078 nan 8.280 nan 0.000 0.464 22 L N 3.014 124.243 121.223 0.010 0.000 2.453 22 L HA 0.446 4.786 4.340 0.000 0.000 0.272 22 L C 1.133 178.007 176.870 0.008 0.000 1.182 22 L CA 0.121 54.966 54.840 0.009 0.000 0.858 22 L CB 0.532 42.595 42.059 0.007 0.000 1.120 22 L HN 0.829 nan 8.230 nan 0.000 0.474 23 R N 0.000 120.504 120.500 0.007 0.000 2.786 23 R HA 0.000 4.340 4.340 0.000 0.000 0.208 23 R CA 0.000 56.103 56.100 0.006 0.000 0.921 23 R CB 0.000 30.303 30.300 0.005 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535