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 7hvp_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLNFXPI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.538 174.600 -0.104 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 2 L N 2.055 123.198 121.223 -0.133 0.000 2.365 2 L HA 0.638 4.968 4.340 -0.016 0.000 0.273 2 L C -0.963 175.680 176.870 -0.378 0.000 1.000 2 L CA -0.496 54.160 54.840 -0.306 0.000 0.819 2 L CB 1.234 43.194 42.059 -0.164 0.000 1.284 2 L HN 0.754 nan 8.230 nan 0.000 0.418 3 N N 3.011 121.344 118.700 -0.612 0.000 2.581 3 N HA 0.538 5.268 4.740 -0.016 0.000 0.279 3 N C -1.042 174.147 175.510 -0.534 0.000 1.124 3 N CA -0.361 52.445 53.050 -0.407 0.000 0.833 3 N CB 1.280 39.643 38.487 -0.207 0.000 1.338 3 N HN 0.170 nan 8.380 nan 0.000 0.533 7 I N 0.000 120.622 120.570 0.087 0.000 2.984 7 I HA 0.000 4.161 4.170 -0.016 0.000 0.288 7 I CA 0.000 61.343 61.300 0.072 0.000 1.566 7 I CB 0.000 38.028 38.000 0.047 0.000 1.214 7 I HN 0.000 nan 8.210 nan 0.000 0.494