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 1s2k_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIH 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.520 177.584 -0.107 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 I N 3.181 123.612 120.570 -0.230 0.000 2.499 2 I HA 0.487 4.657 4.170 0.000 0.000 0.288 2 I C -0.288 175.655 176.117 -0.289 0.000 1.048 2 I CA -0.545 60.666 61.300 -0.149 0.000 1.062 2 I CB 2.194 40.155 38.000 -0.065 0.000 1.238 2 I HN 0.841 nan 8.210 nan 0.000 0.426 3 H N 0.000 119.070 119.070 -0.000 0.000 2.539 3 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 3 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 3 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 3 H HN 0.000 nan 8.280 nan 0.000 0.496