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_I 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 0.000 174.415 174.700 -0.474 0.000 1.109 2 T CA 0.000 61.938 62.100 -0.269 0.000 1.349 2 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 3 Y N 2.443 122.858 120.300 0.191 0.000 2.512 3 Y HA 0.847 5.399 4.550 0.002 0.000 0.348 3 Y C -0.407 175.674 175.900 0.301 0.000 0.990 3 Y CA -1.257 56.954 58.100 0.186 0.000 1.033 3 Y CB 1.781 40.278 38.460 0.061 0.000 1.259 3 Y HN 0.766 nan 8.280 nan 0.000 0.461 4 F N -1.452 118.622 119.950 0.206 0.000 2.713 4 F HA 0.823 5.350 4.527 0.001 0.000 0.311 4 F C -1.040 174.865 175.800 0.174 0.000 1.141 4 F CA -1.182 56.912 58.000 0.158 0.000 0.939 4 F CB 1.267 40.341 39.000 0.123 0.000 1.325 4 F HN 0.412 nan 8.300 nan 0.000 0.453 5 T N -0.324 114.374 114.554 0.241 0.000 2.907 5 T HA 0.855 5.206 4.350 0.003 0.000 0.292 5 T C -1.328 173.573 174.700 0.336 0.000 1.043 5 T CA -0.512 61.664 62.100 0.127 0.000 1.003 5 T CB 2.214 71.095 68.868 0.022 0.000 1.084 5 T HN 1.490 nan 8.240 nan 0.000 0.483 11 K N 0.000 120.236 120.400 -0.274 0.000 2.780 11 K HA 0.000 4.322 4.320 0.003 0.000 0.191 11 K CA 0.000 56.121 56.287 -0.276 0.000 0.838 11 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543