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_C 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 0.000 174.387 174.700 -0.521 0.000 1.109 2 T CA 0.000 61.932 62.100 -0.280 0.000 1.349 2 T CB 0.000 68.806 68.868 -0.102 0.000 0.612 3 Y N 2.329 122.739 120.300 0.183 0.000 2.545 3 Y HA 0.849 5.401 4.550 0.003 0.000 0.348 3 Y C -0.414 175.656 175.900 0.284 0.000 1.002 3 Y CA -1.270 56.932 58.100 0.169 0.000 1.039 3 Y CB 1.770 40.259 38.460 0.049 0.000 1.271 3 Y HN 0.773 nan 8.280 nan 0.000 0.467 4 F N -1.481 118.593 119.950 0.207 0.000 2.713 4 F HA 0.833 5.362 4.527 0.002 0.000 0.311 4 F C -1.038 174.867 175.800 0.174 0.000 1.141 4 F CA -1.153 56.942 58.000 0.158 0.000 0.939 4 F CB 1.335 40.409 39.000 0.124 0.000 1.325 4 F HN 0.422 nan 8.300 nan 0.000 0.453 5 T N -0.371 114.344 114.554 0.269 0.000 2.907 5 T HA 0.853 5.205 4.350 0.003 0.000 0.292 5 T C -1.352 173.560 174.700 0.354 0.000 1.043 5 T CA -0.525 61.666 62.100 0.151 0.000 1.003 5 T CB 2.232 71.119 68.868 0.032 0.000 1.084 5 T HN 1.513 nan 8.240 nan 0.000 0.483 11 K N 0.000 120.247 120.400 -0.255 0.000 2.780 11 K HA 0.000 4.322 4.320 0.003 0.000 0.191 11 K CA 0.000 56.131 56.287 -0.260 0.000 0.838 11 K CB 0.000 32.386 32.500 -0.189 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543