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 3m59_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 0.000 174.673 174.600 0.121 0.000 1.055 186 S CA 0.000 58.299 58.200 0.165 0.000 1.107 186 S CB 0.000 63.295 63.200 0.159 0.000 0.593 187 K N 2.001 122.443 120.400 0.070 0.000 3.165 187 K HA 0.326 4.645 4.320 -0.000 0.000 0.259 187 K C 0.093 176.719 176.600 0.043 0.000 1.282 187 K CA -0.144 56.173 56.287 0.051 0.000 1.259 187 K CB -0.100 32.419 32.500 0.032 0.000 1.546 187 K HN 0.583 nan 8.250 nan 0.000 0.384 191 R N 0.677 121.042 120.500 -0.225 0.000 2.490 191 R HA 0.572 4.912 4.340 -0.000 0.000 0.280 191 R C 0.119 176.080 176.300 -0.565 0.000 1.077 191 R CA -0.064 55.772 56.100 -0.439 0.000 1.065 191 R CB 0.533 30.440 30.300 -0.655 0.000 1.003 191 R HN 0.010 nan 8.270 nan 0.000 0.470 192 K N 4.031 124.192 120.400 -0.397 0.000 2.292 192 K HA 0.152 4.472 4.320 -0.000 0.000 0.290 192 K C -1.186 175.227 176.600 -0.312 0.000 1.083 192 K CA 0.049 56.178 56.287 -0.264 0.000 0.918 192 K CB -0.071 32.350 32.500 -0.131 0.000 1.089 192 K HN 0.452 nan 8.250 nan 0.000 0.473 193 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