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 2xji_1_E DATA FIRST_RESID 2 DATA SEQUENCE GScYXXSc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.949 174.900 0.081 0.000 0.946 2 G CA 0.000 45.145 45.100 0.075 0.000 0.502 3 S N -1.526 114.208 115.700 0.056 0.000 2.522 3 S HA -0.002 4.468 4.470 0.000 0.000 0.227 3 S C 1.574 176.210 174.600 0.060 0.000 0.986 3 S CA 1.573 59.801 58.200 0.047 0.000 0.929 3 S CB -0.792 62.425 63.200 0.029 0.000 0.769 3 S HN 1.696 nan 8.310 nan 0.000 0.529 4 c N -0.685 117.959 118.600 0.074 0.000 2.859 4 c HA 0.551 5.122 4.570 0.000 0.000 0.256 4 c C 0.502 174.645 174.090 0.089 0.000 1.660 4 c CA -1.854 54.513 56.329 0.064 0.000 1.755 4 c CB -2.563 39.966 42.510 0.031 0.000 3.127 4 c HN 0.482 nan 8.230 nan 0.000 0.494 9 c N 0.000 118.601 118.600 0.002 0.000 2.653 9 c HA 0.000 4.570 4.570 0.000 0.000 0.325 9 c CA 0.000 56.333 56.329 0.006 0.000 1.963 9 c CB 0.000 42.516 42.510 0.010 0.000 2.134 9 c HN 0.000 nan 8.230 nan 0.000 0.568