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 2g58_1_B DATA FIRST_RESID 2 DATA SEQUENCE IARS 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 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 2 I C 0.000 176.117 176.117 -0.000 0.000 1.063 2 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 2 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 A N 4.274 127.094 122.820 -0.000 0.000 3.191 3 A HA 0.904 5.224 4.320 -0.000 0.000 0.191 3 A C 0.602 178.186 177.584 -0.000 0.000 1.221 3 A CA 0.451 52.488 52.037 -0.000 0.000 1.399 3 A CB 0.737 19.737 19.000 -0.000 0.000 1.688 3 A HN 0.720 8.870 8.150 -0.000 0.000 0.593 4 R N -2.223 118.277 120.500 -0.000 0.000 5.324 4 R HA 0.478 4.818 4.340 -0.000 0.000 0.103 4 R C 0.285 176.585 176.300 -0.000 0.000 0.980 4 R CA 1.284 57.384 56.100 -0.000 0.000 0.877 4 R CB -0.238 30.062 30.300 -0.000 0.000 1.354 4 R HN 1.431 9.701 8.270 -0.000 0.000 0.391 5 S N 0.000 115.700 115.700 -0.000 0.000 2.498 5 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 5 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5 S HN 0.000 8.310 8.310 -0.000 0.000 0.517