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 2iwb_1_B DATA FIRST_RESID 1 DATA SEQUENCE GHMS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.952 174.900 0.087 0.000 0.946 1 G CA 0.000 45.146 45.100 0.077 0.000 0.502 2 H N -0.314 118.756 119.070 -0.000 0.000 2.524 2 H HA 0.130 4.686 4.556 -0.000 0.000 0.282 2 H C 1.933 177.261 175.328 -0.000 0.000 1.016 2 H CA 1.331 57.379 56.048 -0.000 0.000 1.270 2 H CB 0.018 29.780 29.762 -0.000 0.000 1.394 2 H HN 0.245 nan 8.280 nan 0.000 0.568 3 M N -0.222 119.090 119.600 -0.480 0.000 6.502 3 M HA -0.302 4.178 4.480 0.000 0.000 0.144 3 M C 0.413 176.317 176.300 -0.660 0.000 0.543 3 M CA 2.089 57.135 55.300 -0.424 0.000 1.170 3 M CB -1.479 30.999 32.600 -0.203 0.000 1.070 3 M HN 0.556 nan 8.290 nan 0.000 0.257 4 S N 0.000 115.344 115.700 -0.594 0.000 2.498 4 S HA 0.000 4.470 4.470 0.000 0.000 0.327 4 S CA 0.000 58.028 58.200 -0.286 0.000 1.107 4 S CB 0.000 63.095 63.200 -0.174 0.000 0.593 4 S HN 0.000 nan 8.310 nan 0.000 0.517