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 2fib_1_B DATA FIRST_RESID 2 DATA SEQUENCE GPRP 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 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 P HA 0.775 5.195 4.420 -0.000 0.000 0.307 3 P C -0.902 176.398 177.300 -0.000 0.000 1.306 3 P CA -0.309 62.791 63.100 -0.000 0.000 0.742 3 P CB 0.940 32.640 31.700 -0.000 0.000 1.349 4 R N -1.748 118.752 120.500 -0.000 0.000 2.810 4 R HA 0.549 4.889 4.340 -0.000 0.000 0.266 4 R C -2.051 174.249 176.300 -0.000 0.000 1.061 4 R CA -1.129 54.971 56.100 -0.000 0.000 0.943 4 R CB -0.966 29.334 30.300 -0.000 0.000 1.237 4 R HN 0.498 8.768 8.270 -0.000 0.000 0.459 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726