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 3ni3_1_H DATA FIRST_RESID 2 DATA SEQUENCE TYFTYXSXXK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.420 174.700 -0.466 0.000 1.109 2 T CA 0.000 61.940 62.100 -0.266 0.000 1.349 2 T CB 0.000 68.811 68.868 -0.096 0.000 0.612 3 Y N 2.519 122.935 120.300 0.194 0.000 2.512 3 Y HA 0.832 5.381 4.550 -0.002 0.000 0.348 3 Y C -0.421 175.652 175.900 0.288 0.000 0.990 3 Y CA -1.246 56.958 58.100 0.174 0.000 1.033 3 Y CB 1.807 40.300 38.460 0.055 0.000 1.259 3 Y HN 0.763 nan 8.280 nan 0.000 0.461 4 F N -1.342 118.734 119.950 0.211 0.000 2.713 4 F HA 0.829 5.354 4.527 -0.003 0.000 0.311 4 F C -1.055 174.848 175.800 0.172 0.000 1.141 4 F CA -1.177 56.919 58.000 0.160 0.000 0.939 4 F CB 1.264 40.342 39.000 0.129 0.000 1.325 4 F HN 0.396 nan 8.300 nan 0.000 0.453 5 T N -0.360 114.344 114.554 0.249 0.000 2.908 5 T HA 0.849 5.197 4.350 -0.003 0.000 0.290 5 T C -1.294 173.606 174.700 0.333 0.000 1.034 5 T CA -0.551 61.626 62.100 0.128 0.000 1.010 5 T CB 2.193 71.071 68.868 0.017 0.000 1.068 5 T HN 1.401 nan 8.240 nan 0.000 0.481 11 K N 0.000 120.215 120.400 -0.308 0.000 2.780 11 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 11 K CA 0.000 56.119 56.287 -0.280 0.000 0.838 11 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543