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 1plx_1_A DATA FIRST_RESID 1 DATA SEQUENCE YGGFM 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 1 Y HA 0.000 4.465 4.550 -0.142 0.000 0.201 1 Y C 0.000 176.003 175.900 0.172 0.000 1.272 1 Y CA 0.000 58.189 58.100 0.148 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 2 G N -1.014 107.397 108.800 -0.648 0.000 3.259 2 G HA2 0.105 4.002 3.960 -0.105 0.000 0.217 2 G HA3 0.105 4.054 3.960 -0.019 0.000 0.217 2 G C -0.269 174.334 174.900 -0.495 0.000 0.993 2 G CA 0.091 45.013 45.100 -0.296 0.000 0.836 2 G HN 1.467 8.569 8.290 -1.979 0.000 0.514 3 G N -0.833 107.407 108.800 -0.933 0.000 2.155 3 G HA2 -0.148 3.369 3.960 -0.738 0.000 0.135 3 G HA3 -0.148 3.584 3.960 -0.381 0.000 0.135 3 G C 0.301 174.961 174.900 -0.400 0.000 1.023 3 G CA 0.567 45.290 45.100 -0.629 0.000 0.688 3 G HN 0.400 7.786 8.290 -1.506 0.000 0.499 4 F N -1.423 118.399 119.950 -0.214 0.000 2.317 4 F HA 0.400 4.869 4.527 -0.096 0.000 0.293 4 F C 1.559 177.305 175.800 -0.090 0.000 1.085 4 F CA 0.665 58.594 58.000 -0.119 0.000 1.390 4 F CB -0.474 38.471 39.000 -0.092 0.000 1.077 4 F HN -0.029 7.341 8.300 -1.550 0.000 0.517 5 M N 0.000 119.481 119.600 -0.199 0.000 0.000 5 M HA 0.000 4.566 4.480 0.143 0.000 0.000 5 M CA 0.000 55.286 55.300 -0.023 0.000 0.000 5 M CB 0.000 32.566 32.600 -0.057 0.000 0.000 5 M HN 0.000 7.678 8.290 -1.019 0.000 0.000