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 1tk4_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIRS 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 I N 3.160 123.730 120.570 -0.000 0.000 2.382 2 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 2 I C 0.552 176.669 176.117 -0.000 0.000 1.002 2 I CA -0.264 61.036 61.300 -0.000 0.000 1.135 2 I CB 1.033 39.033 38.000 -0.000 0.000 1.288 2 I HN 0.665 8.875 8.210 -0.000 0.000 0.448 3 R N 4.017 124.517 120.500 -0.000 0.000 3.237 3 R HA 0.666 5.006 4.340 -0.000 0.000 0.193 3 R C -0.275 176.025 176.300 -0.000 0.000 1.551 3 R CA -0.534 55.566 56.100 -0.000 0.000 0.855 3 R CB 0.644 30.944 30.300 -0.000 0.000 2.062 3 R HN 0.377 8.647 8.270 -0.000 0.000 0.507 4 S N 0.000 115.700 115.700 -0.000 0.000 2.498 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 4 S HN 0.000 8.310 8.310 -0.000 0.000 0.517