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 3eys_1_Q DATA FIRST_RESID 4 DATA SEQUENCE FRHD 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.716 175.800 -0.141 0.000 0.967 4 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 4 F CB 0.000 39.006 39.000 0.010 0.000 1.145 5 R N 4.032 123.938 120.500 -0.989 0.000 2.370 5 R HA 0.373 4.712 4.340 -0.003 0.000 0.309 5 R C -1.496 174.314 176.300 -0.817 0.000 1.059 5 R CA 0.285 55.960 56.100 -0.709 0.000 0.981 5 R CB 0.043 29.942 30.300 -0.667 0.000 0.972 5 R HN 0.592 nan 8.270 nan 0.000 0.437 6 H N 2.672 121.692 119.070 -0.083 0.000 3.128 6 H HA 0.124 4.677 4.556 -0.003 0.000 0.336 6 H C -0.901 174.417 175.328 -0.018 0.000 1.026 6 H CA -0.876 55.162 56.048 -0.016 0.000 1.376 6 H CB 1.384 31.172 29.762 0.043 0.000 1.882 6 H HN 0.612 nan 8.280 nan 0.000 0.479 7 D N 0.000 120.452 120.400 0.086 0.000 6.856 7 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 7 D CA 0.000 54.029 54.000 0.049 0.000 0.868 7 D CB 0.000 40.814 40.800 0.023 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683