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 2x4p_1_F DATA FIRST_RESID 2 DATA SEQUENCE ILGXVFXV 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 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.105 176.117 -0.020 0.000 1.063 2 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 2 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 3 L N 2.866 124.070 121.223 -0.031 0.000 2.593 3 L HA 0.364 4.703 4.340 -0.001 0.000 0.287 3 L C 1.031 177.895 176.870 -0.010 0.000 1.243 3 L CA 1.386 56.214 54.840 -0.020 0.000 0.890 3 L CB 0.224 42.249 42.059 -0.056 0.000 1.134 3 L HN 0.838 nan 8.230 nan 0.000 0.502 9 V N 0.000 119.985 119.914 0.119 0.000 2.409 9 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 9 V CA 0.000 62.336 62.300 0.060 0.000 1.235 9 V CB 0.000 31.861 31.823 0.063 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556