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 1g3x_1_M DATA FIRST_RESID 701 DATA SEQUENCE RRRR 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 701 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 701 R C 0.000 176.300 176.300 -0.000 0.000 0.893 701 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 701 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 702 R N 1.617 122.117 120.500 -0.000 0.000 3.074 702 R HA 0.435 4.775 4.340 -0.000 0.000 0.193 702 R C 0.612 176.912 176.300 -0.000 0.000 0.992 702 R CA -0.388 55.712 56.100 -0.000 0.000 1.177 702 R CB -0.174 30.126 30.300 -0.000 0.000 0.860 702 R HN 0.726 8.996 8.270 -0.000 0.000 0.490 703 R N -1.595 118.905 120.500 -0.000 0.000 4.015 703 R HA -0.235 4.105 4.340 -0.000 0.000 0.412 703 R C -0.443 175.857 176.300 -0.000 0.000 0.241 703 R CA 1.025 57.125 56.100 -0.000 0.000 1.314 703 R CB -0.363 29.937 30.300 -0.000 0.000 1.116 703 R HN 0.620 8.890 8.270 -0.000 0.000 0.506 704 R N 0.000 120.500 120.500 -0.000 0.000 2.786 704 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 704 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 704 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 704 R HN 0.000 8.270 8.270 -0.000 0.000 0.535