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 3ob1_1_A DATA FIRST_RESID 50 DATA SEQUENCE RNTNEXXEGP 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 50 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 50 R C 0.000 176.300 176.300 -0.000 0.000 0.893 50 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 50 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 51 N N 1.016 119.716 118.700 -0.000 0.000 2.430 51 N HA 0.562 5.302 4.740 -0.000 0.000 0.290 51 N C -1.567 173.943 175.510 -0.000 0.000 1.063 51 N CA -0.152 52.898 53.050 -0.000 0.000 0.883 51 N CB 1.674 40.161 38.487 -0.000 0.000 1.465 51 N HN 0.608 8.988 8.380 -0.000 0.000 0.493 52 T N -0.100 114.454 114.554 -0.000 0.000 2.883 52 T HA 0.587 4.937 4.350 -0.000 0.000 0.301 52 T C -0.392 174.308 174.700 -0.000 0.000 1.158 52 T CA -0.854 61.246 62.100 -0.000 0.000 1.007 52 T CB 1.161 70.029 68.868 -0.000 0.000 1.186 52 T HN 0.373 8.613 8.240 -0.000 0.000 0.499 53 N N 0.423 119.123 118.700 -0.000 0.000 2.476 53 N HA 0.428 5.168 4.740 -0.000 0.000 0.276 53 N C -0.136 175.374 175.510 -0.000 0.000 1.204 53 N CA -1.003 52.047 53.050 -0.000 0.000 0.974 53 N CB 0.925 39.412 38.487 -0.000 0.000 1.204 53 N HN 0.656 9.036 8.380 -0.000 0.000 0.543 58 G N 2.769 111.569 108.800 -0.000 0.000 2.606 58 G HA2 0.503 4.463 3.960 -0.000 0.000 0.252 58 G HA3 0.503 4.463 3.960 -0.000 0.000 0.252 58 G C -2.045 172.855 174.900 -0.000 0.000 1.206 58 G CA -0.540 44.560 45.100 -0.000 0.000 0.861 58 G HN 0.268 8.558 8.290 -0.000 0.000 0.561 59 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 59 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 59 P CB 0.000 31.700 31.700 -0.000 0.000 0.726