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 3m58_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 0.000 174.665 174.600 0.108 0.000 1.055 186 S CA 0.000 58.286 58.200 0.143 0.000 1.107 186 S CB 0.000 63.283 63.200 0.138 0.000 0.593 187 K N 1.914 122.352 120.400 0.063 0.000 3.192 187 K HA 0.370 4.690 4.320 -0.001 0.000 0.269 187 K C 0.145 176.769 176.600 0.040 0.000 1.270 187 K CA -0.101 56.214 56.287 0.046 0.000 1.249 187 K CB -0.283 32.235 32.500 0.030 0.000 1.528 187 K HN 0.647 nan 8.250 nan 0.000 0.360 191 R N 1.096 121.475 120.500 -0.201 0.000 2.539 191 R HA 0.308 4.647 4.340 -0.001 0.000 0.275 191 R C -0.106 175.875 176.300 -0.532 0.000 1.077 191 R CA -0.340 55.516 56.100 -0.407 0.000 1.097 191 R CB 0.674 30.617 30.300 -0.594 0.000 1.018 191 R HN -0.120 nan 8.270 nan 0.000 0.483 192 K N 2.983 123.160 120.400 -0.373 0.000 2.316 192 K HA 0.094 4.414 4.320 -0.001 0.000 0.289 192 K C -1.170 175.230 176.600 -0.334 0.000 1.070 192 K CA -0.033 56.097 56.287 -0.261 0.000 0.928 192 K CB 0.406 32.834 32.500 -0.121 0.000 1.039 192 K HN 0.353 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