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 2h9e_1_S DATA FIRST_RESID 2 DATA SEQUENCE IRL 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 R N 6.551 127.051 120.500 -0.000 0.000 2.371 3 R HA 0.731 5.071 4.340 -0.000 0.000 0.312 3 R C -1.085 175.215 176.300 -0.000 0.000 0.980 3 R CA -0.666 55.434 56.100 -0.000 0.000 0.867 3 R CB 2.091 32.391 30.300 -0.000 0.000 1.163 3 R HN 0.479 8.749 8.270 -0.000 0.000 0.492 4 L N 0.000 121.223 121.223 -0.000 0.000 2.949 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 4 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 4 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 4 L HN 0.000 8.230 8.230 -0.000 0.000 0.502