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 2a2x_1_P DATA FIRST_RESID 56 DATA SEQUENCE YEPIXEEXXQ 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 56 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 56 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 56 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 56 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 57 E N 4.475 124.743 120.200 0.113 0.000 2.384 57 E HA 0.288 4.638 4.350 0.000 0.000 0.266 57 E C -2.302 174.348 176.600 0.082 0.000 1.012 57 E CA -1.430 55.012 56.400 0.070 0.000 0.901 57 E CB 0.694 30.419 29.700 0.041 0.000 0.967 57 E HN 0.294 nan 8.360 nan 0.000 0.435 58 P HA 0.047 nan 4.420 nan 0.000 0.268 58 P C -0.633 176.688 177.300 0.034 0.000 1.205 58 P CA 0.012 63.138 63.100 0.043 0.000 0.771 58 P CB 0.357 32.075 31.700 0.030 0.000 0.858 65 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 65 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 65 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 65 Q HN 0.000 nan 8.270 nan 0.000 0.481