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 2v3h_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 2.906 123.199 120.200 0.154 0.000 2.384 3 E HA 0.060 4.415 4.350 0.009 0.000 0.266 3 E C -0.263 176.401 176.600 0.106 0.000 1.012 3 E CA -0.369 56.088 56.400 0.095 0.000 0.901 3 E CB 0.706 30.442 29.700 0.060 0.000 0.967 3 E HN 0.371 nan 8.360 nan 0.000 0.435 4 E N 3.009 123.251 120.200 0.069 0.000 2.502 4 E HA -0.017 4.338 4.350 0.009 0.000 0.261 4 E C -0.109 176.516 176.600 0.041 0.000 0.974 4 E CA 0.512 56.943 56.400 0.050 0.000 0.936 4 E CB 0.442 30.162 29.700 0.034 0.000 0.926 4 E HN 0.415 nan 8.360 nan 0.000 0.459 5 I N 4.704 125.291 120.570 0.029 0.000 2.396 5 I HA 0.142 4.318 4.170 0.009 0.000 0.292 5 I C -1.387 174.737 176.117 0.012 0.000 0.999 5 I CA -1.725 59.586 61.300 0.019 0.000 1.310 5 I CB 0.520 38.525 38.000 0.008 0.000 1.404 5 I HN 0.347 nan 8.210 nan 0.000 0.496 6 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P CA 0.000 63.105 63.100 0.008 0.000 0.000 6 P CB 0.000 31.705 31.700 0.008 0.000 0.000