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_Y 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 0.000 176.320 176.300 0.033 0.000 1.140 2 M CA 0.000 55.323 55.300 0.039 0.000 0.988 2 M CB 0.000 32.611 32.600 0.018 0.000 1.302 3 W N 5.190 126.444 121.300 -0.076 0.000 2.303 3 W HA 0.494 5.148 4.660 -0.010 0.000 0.318 3 W C -0.673 175.738 176.519 -0.180 0.000 1.362 3 W CA 0.320 57.598 57.345 -0.112 0.000 1.234 3 W CB 0.545 29.963 29.460 -0.069 0.000 1.248 3 W HN 0.528 nan 8.180 nan 0.000 0.546 4 R N 7.652 127.482 120.500 -1.117 0.000 2.539 4 R HA 0.165 4.499 4.340 -0.010 0.000 0.295 4 R C -1.757 173.655 176.300 -1.480 0.000 1.138 4 R CA -1.395 53.794 56.100 -1.517 0.000 0.936 4 R CB 1.666 31.016 30.300 -1.584 0.000 1.182 4 R HN 0.383 nan 8.270 nan 0.000 0.459 5 P HA -0.048 nan 4.420 nan 0.000 0.241 5 P C -0.327 176.822 177.300 -0.251 0.000 1.191 5 P CA 0.373 63.118 63.100 -0.592 0.000 0.771 5 P CB 0.185 31.705 31.700 -0.300 0.000 0.929 6 W N 0.000 121.172 121.300 -0.213 0.000 0.000 6 W HA 0.000 4.660 4.660 0.000 0.000 0.000 6 W CA 0.000 57.273 57.345 -0.121 0.000 0.000 6 W CB 0.000 29.389 29.460 -0.118 0.000 0.000 6 W HN 0.000 nan 8.180 nan 0.000 0.000