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 3idn_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDXWAS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.017 0.000 0.812 2 L N 1.149 122.364 121.223 -0.013 0.000 2.399 2 L HA 0.351 4.691 4.340 0.000 0.000 0.266 2 L C 0.803 177.661 176.870 -0.020 0.000 1.114 2 L CA -0.575 54.260 54.840 -0.009 0.000 0.804 2 L CB 0.602 42.657 42.059 -0.007 0.000 1.146 2 L HN 0.617 nan 8.230 nan 0.000 0.451 6 A N 1.377 124.272 122.820 0.125 0.000 2.445 6 A HA 0.706 5.026 4.320 0.000 0.000 0.242 6 A C 0.945 178.568 177.584 0.065 0.000 1.075 6 A CA 1.512 53.601 52.037 0.087 0.000 0.777 6 A CB 0.324 19.351 19.000 0.046 0.000 1.013 6 A HN 0.480 nan 8.150 nan 0.000 0.493 7 S N 0.000 115.735 115.700 0.058 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.226 58.200 0.044 0.000 1.107 7 S CB 0.000 63.217 63.200 0.029 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517