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 1r9n_1_E DATA FIRST_RESID 1001 DATA SEQUENCE YPSK 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 1001 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1001 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1001 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1001 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 1002 P HA 0.438 nan 4.420 nan 0.000 0.247 1002 P C -1.013 176.059 177.300 -0.381 0.000 1.756 1002 P CA 0.230 63.200 63.100 -0.216 0.000 1.117 1002 P CB 0.860 32.482 31.700 -0.132 0.000 1.869 1003 S N 1.101 116.564 115.700 -0.394 0.000 2.584 1003 S HA 0.239 4.711 4.470 0.003 0.000 0.280 1003 S C -0.338 174.162 174.600 -0.167 0.000 1.162 1003 S CA -0.921 57.027 58.200 -0.420 0.000 0.951 1003 S CB 1.137 63.727 63.200 -1.018 0.000 1.108 1003 S HN 0.337 nan 8.310 nan 0.000 0.464 1004 K N 0.000 120.342 120.400 -0.096 0.000 2.780 1004 K HA 0.000 4.322 4.320 0.003 0.000 0.191 1004 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 1004 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 1004 K HN 0.000 nan 8.250 nan 0.000 0.543