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 1k9r_1_B DATA FIRST_RESID 46 DATA SEQUENCE PLPPY 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 46 P HA 0.000 4.419 4.420 -0.002 0.000 0.216 46 P C 0.000 177.300 177.300 0.000 0.000 1.155 46 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 46 P CB 0.000 31.700 31.700 0.000 0.000 0.726 47 L N -0.352 120.869 121.223 -0.003 0.000 0.651 47 L HA -0.066 4.269 4.340 -0.009 0.000 0.358 47 L C -2.355 174.510 176.870 -0.008 0.000 1.004 47 L CA 0.039 54.877 54.840 -0.004 0.000 1.222 47 L CB -0.846 41.215 42.059 0.004 0.000 0.111 47 L HN 0.599 8.826 8.230 -0.005 0.000 0.117 48 P HA 0.227 4.630 4.420 -0.028 0.000 0.275 48 P C -2.290 175.001 177.300 -0.015 0.000 1.276 48 P CA -1.250 61.830 63.100 -0.034 0.000 0.782 48 P CB -0.015 31.641 31.700 -0.074 0.000 0.851 49 P HA 0.062 4.520 4.420 0.063 0.000 0.273 49 P C -0.901 176.456 177.300 0.095 0.000 1.319 49 P CA -0.516 62.614 63.100 0.050 0.000 0.885 49 P CB 0.050 31.774 31.700 0.040 0.000 1.015 50 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 50 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 50 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 50 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 50 Y HN 0.000 8.408 8.280 0.213 0.000 0.000