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 1sqz_1_B DATA FIRST_RESID 2 DATA SEQUENCE IARS 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 2 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 2 I C 0.000 176.117 176.117 -0.000 0.000 1.063 2 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 2 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 A N 6.290 129.110 122.820 -0.000 0.000 2.327 3 A HA 0.785 5.105 4.320 -0.000 0.000 0.283 3 A C 0.519 178.103 177.584 -0.000 0.000 1.127 3 A CA -0.450 51.587 52.037 -0.000 0.000 0.810 3 A CB 0.627 19.627 19.000 -0.000 0.000 1.066 3 A HN 0.665 8.815 8.150 -0.000 0.000 0.492 4 R N 0.302 120.802 120.500 -0.000 0.000 2.896 4 R HA 0.496 4.836 4.340 -0.000 0.000 0.283 4 R C 0.296 176.596 176.300 -0.000 0.000 1.201 4 R CA 0.594 56.694 56.100 -0.000 0.000 1.178 4 R CB 0.557 30.857 30.300 -0.000 0.000 1.152 4 R HN 0.880 9.150 8.270 -0.000 0.000 0.590 5 S N 0.000 115.700 115.700 -0.000 0.000 2.498 5 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 5 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5 S HN 0.000 8.310 8.310 -0.000 0.000 0.517