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 3bs4_1_B DATA FIRST_RESID 1 DATA SEQUENCE NIF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.521 175.510 0.019 0.000 1.280 1 N CA 0.000 53.050 53.050 0.000 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 2 I N 1.326 121.877 120.570 -0.031 0.000 2.582 2 I HA 0.409 4.579 4.170 0.000 0.000 0.292 2 I C -1.035 175.029 176.117 -0.087 0.000 1.066 2 I CA -0.565 60.737 61.300 0.004 0.000 1.053 2 I CB 1.768 39.766 38.000 -0.004 0.000 1.241 2 I HN -0.143 nan 8.210 nan 0.000 0.421 3 F N 0.000 119.950 119.950 -0.000 0.000 2.286 3 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 3 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 3 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 3 F HN 0.000 nan 8.300 nan 0.000 0.574