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 1joj_1_P DATA FIRST_RESID 2 DATA SEQUENCE MYWYPY 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 0.000 176.433 176.300 0.222 0.000 1.140 2 M CA 0.000 55.312 55.300 0.019 0.000 0.988 2 M CB 0.000 32.610 32.600 0.017 0.000 1.302 3 Y N 6.012 126.406 120.300 0.157 0.000 2.646 3 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 3 Y C -0.651 175.446 175.900 0.327 0.000 1.004 3 Y CA -0.697 57.526 58.100 0.204 0.000 1.301 3 Y CB 0.598 39.112 38.460 0.091 0.000 1.093 3 Y HN 0.819 nan 8.280 nan 0.000 0.530 4 W N 2.559 123.908 121.300 0.083 0.000 1.904 4 W HA 0.321 4.981 4.660 0.000 0.000 0.179 4 W C -1.832 174.453 176.519 -0.391 0.000 0.832 4 W CA -0.145 57.123 57.345 -0.128 0.000 0.958 4 W CB 0.353 29.810 29.460 -0.004 0.000 0.765 4 W HN 0.267 nan 8.180 nan 0.000 0.616 5 Y N 2.566 122.706 120.300 -0.268 0.000 2.433 5 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 5 Y C -1.504 174.290 175.900 -0.177 0.000 1.026 5 Y CA -1.614 56.291 58.100 -0.325 0.000 1.037 5 Y CB 1.795 39.827 38.460 -0.714 0.000 1.245 5 Y HN -0.305 nan 8.280 nan 0.000 0.443 6 P HA 0.372 nan 4.420 nan 0.000 0.189 6 P C -1.645 175.997 177.300 0.571 0.000 1.123 6 P CA 0.406 63.700 63.100 0.323 0.000 0.859 6 P CB 0.872 32.711 31.700 0.231 0.000 0.717 7 Y N 0.000 120.380 120.300 0.134 0.000 2.660 7 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 7 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 7 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 7 Y HN 0.000 nan 8.280 nan 0.000 0.758