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 2c5v_1_F DATA FIRST_RESID 501 DATA SEQUENCE AAXRSLI 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 501 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 501 A C 0.000 177.584 177.584 -0.000 0.000 1.274 501 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 501 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 505 S N 5.704 121.404 115.700 -0.000 0.000 3.700 505 S HA 0.247 4.717 4.470 -0.000 0.000 0.192 505 S C 0.338 174.938 174.600 -0.000 0.000 1.430 505 S CA -0.633 57.567 58.200 -0.000 0.000 0.999 505 S CB -0.326 62.874 63.200 -0.000 0.000 1.411 505 S HN 0.474 8.784 8.310 -0.000 0.000 0.491 506 L N 4.189 125.412 121.223 -0.000 0.000 3.176 506 L HA -0.139 4.201 4.340 -0.000 0.000 0.334 506 L C 0.725 177.595 176.870 -0.000 0.000 1.074 506 L CA 0.245 55.084 54.840 -0.000 0.000 0.865 506 L CB -1.218 40.841 42.059 -0.000 0.000 1.320 506 L HN 0.578 8.808 8.230 -0.000 0.000 0.553 507 I N 0.000 120.570 120.570 -0.000 0.000 2.984 507 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 507 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 507 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 507 I HN 0.000 8.210 8.210 -0.000 0.000 0.494