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_E 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 0.000 174.428 174.700 -0.454 0.000 1.109 2 T CA 0.000 61.948 62.100 -0.253 0.000 1.349 2 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 3 Y N 2.463 122.878 120.300 0.191 0.000 2.512 3 Y HA 0.842 5.394 4.550 0.003 0.000 0.348 3 Y C -0.421 175.654 175.900 0.292 0.000 0.990 3 Y CA -1.250 56.960 58.100 0.184 0.000 1.033 3 Y CB 1.808 40.304 38.460 0.060 0.000 1.259 3 Y HN 0.771 nan 8.280 nan 0.000 0.461 4 F N -1.360 118.713 119.950 0.206 0.000 2.713 4 F HA 0.830 5.359 4.527 0.003 0.000 0.311 4 F C -1.065 174.838 175.800 0.172 0.000 1.141 4 F CA -1.124 56.969 58.000 0.156 0.000 0.939 4 F CB 1.308 40.381 39.000 0.122 0.000 1.325 4 F HN 0.422 nan 8.300 nan 0.000 0.453 5 T N -0.398 114.294 114.554 0.231 0.000 2.916 5 T HA 0.861 5.213 4.350 0.004 0.000 0.292 5 T C -1.361 173.540 174.700 0.335 0.000 1.055 5 T CA -0.530 61.643 62.100 0.121 0.000 1.009 5 T CB 2.295 71.166 68.868 0.004 0.000 1.118 5 T HN 1.531 nan 8.240 nan 0.000 0.497 11 K N 0.000 120.233 120.400 -0.278 0.000 2.780 11 K HA 0.000 4.322 4.320 0.004 0.000 0.191 11 K CA 0.000 56.120 56.287 -0.278 0.000 0.838 11 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543