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 3m5a_1_B DATA FIRST_RESID 186 DATA SEQUENCE SKSXDRKY 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 186 S HA 0.000 nan 4.470 nan 0.000 0.327 186 S C 0.000 174.677 174.600 0.128 0.000 1.055 186 S CA 0.000 58.305 58.200 0.175 0.000 1.107 186 S CB 0.000 63.306 63.200 0.177 0.000 0.593 187 K N 2.126 122.570 120.400 0.074 0.000 3.001 187 K HA 0.360 4.680 4.320 -0.000 0.000 0.257 187 K C 0.039 176.665 176.600 0.044 0.000 1.290 187 K CA -0.172 56.147 56.287 0.053 0.000 1.252 187 K CB -0.059 32.461 32.500 0.034 0.000 1.656 187 K HN 0.579 nan 8.250 nan 0.000 0.351 191 R N 0.686 121.034 120.500 -0.254 0.000 2.490 191 R HA 0.593 4.932 4.340 -0.000 0.000 0.280 191 R C 0.034 175.957 176.300 -0.629 0.000 1.077 191 R CA -0.151 55.674 56.100 -0.458 0.000 1.065 191 R CB 0.549 30.489 30.300 -0.599 0.000 1.003 191 R HN 0.002 nan 8.270 nan 0.000 0.470 192 K N 3.810 123.961 120.400 -0.415 0.000 2.316 192 K HA 0.169 4.488 4.320 -0.000 0.000 0.289 192 K C -1.253 175.165 176.600 -0.303 0.000 1.070 192 K CA -0.018 56.102 56.287 -0.278 0.000 0.928 192 K CB 0.141 32.563 32.500 -0.131 0.000 1.039 192 K HN 0.463 nan 8.250 nan 0.000 0.480 193 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 193 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 193 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 193 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758