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 3r1r_1_P DATA FIRST_RESID 1 DATA SEQUENCE YLV 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 L N 3.252 124.538 121.223 0.105 0.000 2.637 2 L HA 0.544 4.884 4.340 -0.000 0.000 0.241 2 L C -0.455 176.457 176.870 0.069 0.000 1.398 2 L CA -0.667 54.182 54.840 0.016 0.000 0.895 2 L CB 0.424 42.503 42.059 0.034 0.000 1.183 2 L HN 0.816 nan 8.230 nan 0.000 0.497 3 V N 0.000 119.957 119.914 0.071 0.000 2.409 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3 V CA 0.000 62.366 62.300 0.110 0.000 1.235 3 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 V HN 0.000 nan 8.190 nan 0.000 0.556