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 1smr_1_F DATA FIRST_RESID 2 DATA SEQUENCE HPFHXYYS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.374 175.328 0.076 0.000 0.993 2 H CA 0.000 56.074 56.048 0.044 0.000 1.023 2 H CB 0.000 29.784 29.762 0.036 0.000 1.292 3 P HA 0.293 nan 4.420 nan 0.000 0.282 3 P C -1.031 176.145 177.300 -0.207 0.000 1.249 3 P CA -0.380 62.641 63.100 -0.132 0.000 0.806 3 P CB 0.902 32.519 31.700 -0.137 0.000 0.984 4 F N 1.463 121.419 119.950 0.011 0.000 2.404 4 F HA 0.286 4.813 4.527 0.000 0.000 0.354 4 F C 1.153 176.994 175.800 0.069 0.000 1.122 4 F CA -0.216 57.826 58.000 0.071 0.000 1.080 4 F CB 0.862 39.904 39.000 0.071 0.000 1.131 4 F HN 0.378 nan 8.300 nan 0.000 0.471 8 Y N 3.436 123.264 120.300 -0.787 0.000 2.462 8 Y HA 0.839 5.389 4.550 0.000 0.000 0.346 8 Y C -0.431 174.922 175.900 -0.911 0.000 0.976 8 Y CA -0.639 57.036 58.100 -0.708 0.000 1.044 8 Y CB 1.435 39.728 38.460 -0.277 0.000 1.230 8 Y HN 0.687 nan 8.280 nan 0.000 0.455 9 S N 0.000 115.416 115.700 -0.473 0.000 2.498 9 S HA 0.000 4.470 4.470 0.000 0.000 0.327 9 S CA 0.000 58.053 58.200 -0.245 0.000 1.107 9 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517