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 2v3o_1_I DATA FIRST_RESID 2 DATA SEQUENCE FEEIP 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2 F C 0.000 175.800 175.800 -0.000 0.000 0.967 2 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 2 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 3 E N 2.877 123.170 120.200 0.155 0.000 2.392 3 E HA 0.079 4.435 4.350 0.009 0.000 0.264 3 E C -0.230 176.434 176.600 0.106 0.000 1.024 3 E CA -0.403 56.054 56.400 0.096 0.000 0.903 3 E CB 0.736 30.473 29.700 0.062 0.000 0.963 3 E HN 0.400 nan 8.360 nan 0.000 0.432 4 E N 2.838 123.079 120.200 0.069 0.000 2.437 4 E HA 0.022 4.378 4.350 0.009 0.000 0.263 4 E C -0.089 176.536 176.600 0.041 0.000 1.030 4 E CA 0.425 56.855 56.400 0.050 0.000 0.934 4 E CB 0.583 30.303 29.700 0.034 0.000 0.943 4 E HN 0.438 nan 8.360 nan 0.000 0.444 5 I N 4.075 124.662 120.570 0.028 0.000 2.498 5 I HA 0.213 4.389 4.170 0.009 0.000 0.301 5 I C -1.503 174.621 176.117 0.011 0.000 0.984 5 I CA -1.731 59.580 61.300 0.018 0.000 1.204 5 I CB 1.162 39.166 38.000 0.005 0.000 1.362 5 I HN 0.405 nan 8.210 nan 0.000 0.471 6 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P CA 0.000 63.104 63.100 0.007 0.000 0.000 6 P CB 0.000 31.704 31.700 0.007 0.000 0.000