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 2rll_1_A DATA FIRST_RESID 7 DATA SEQUENCE SPIXDINXY 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 7 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 7 S C 0.000 174.599 174.600 -0.002 0.000 1.055 7 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 7 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 8 P HA 0.232 4.654 4.420 0.003 0.000 0.262 8 P C -0.816 176.486 177.300 0.003 0.000 1.620 8 P CA -0.450 62.652 63.100 0.004 0.000 1.089 8 P CB -0.480 31.225 31.700 0.008 0.000 1.601 12 I N 1.225 121.820 120.570 0.043 0.000 2.194 12 I HA -0.469 3.735 4.170 0.056 0.000 0.246 12 I C 0.738 176.914 176.117 0.098 0.000 1.093 12 I CA 1.865 63.197 61.300 0.053 0.000 1.355 12 I CB 0.148 38.154 38.000 0.009 0.000 1.046 12 I HN -0.333 7.791 8.210 0.023 0.100 0.413 15 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 15 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 15 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 15 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 15 Y HN 0.000 8.418 8.280 0.229 0.000 0.758