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 2ce9_1_X DATA FIRST_RESID 2 DATA SEQUENCE MWRPW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.323 176.300 0.039 0.000 1.140 2 M CA 0.000 55.324 55.300 0.041 0.000 0.988 2 M CB 0.000 32.610 32.600 0.017 0.000 1.302 3 W N 6.192 127.451 121.300 -0.067 0.000 2.381 3 W HA 0.586 5.246 4.660 -0.000 0.000 0.321 3 W C -0.762 175.661 176.519 -0.160 0.000 1.407 3 W CA 0.287 57.573 57.345 -0.099 0.000 1.274 3 W CB 0.534 29.959 29.460 -0.058 0.000 1.310 3 W HN 0.555 nan 8.180 nan 0.000 0.551 4 R N 7.871 127.720 120.500 -1.084 0.000 2.507 4 R HA 0.159 4.498 4.340 -0.002 0.000 0.298 4 R C -1.752 173.684 176.300 -1.441 0.000 1.087 4 R CA -1.436 53.781 56.100 -1.473 0.000 0.917 4 R CB 1.671 31.029 30.300 -1.571 0.000 1.173 4 R HN 0.364 nan 8.270 nan 0.000 0.472 5 P HA -0.075 nan 4.420 nan 0.000 0.237 5 P C -0.250 176.916 177.300 -0.223 0.000 1.178 5 P CA 0.530 63.298 63.100 -0.554 0.000 0.766 5 P CB 0.175 31.720 31.700 -0.259 0.000 0.876 6 W N 0.000 121.166 121.300 -0.223 0.000 0.000 6 W HA 0.000 4.659 4.660 -0.001 0.000 0.000 6 W CA 0.000 57.270 57.345 -0.126 0.000 0.000 6 W CB 0.000 29.388 29.460 -0.120 0.000 0.000 6 W HN 0.000 nan 8.180 nan 0.000 0.000