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 1tzs_1_X DATA FIRST_RESID 19 DATA SEQUENCE PAMAM 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 19 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 19 P C 0.000 177.300 177.300 -0.000 0.000 1.155 19 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 19 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 20 A N 2.379 125.199 122.820 -0.000 0.000 2.445 20 A HA 0.509 4.829 4.320 -0.000 0.000 0.242 20 A C 0.448 178.032 177.584 -0.000 0.000 1.075 20 A CA -0.124 51.913 52.037 -0.000 0.000 0.777 20 A CB -0.082 18.918 19.000 -0.000 0.000 1.013 20 A HN 0.471 8.621 8.150 -0.000 0.000 0.493 21 M N 1.966 121.566 119.600 -0.000 0.000 2.120 21 M HA 0.366 4.846 4.480 -0.000 0.000 0.354 21 M C 0.711 177.011 176.300 -0.000 0.000 1.287 21 M CA -0.536 54.764 55.300 -0.000 0.000 1.103 21 M CB 0.308 32.908 32.600 -0.000 0.000 1.623 21 M HN 0.815 9.105 8.290 -0.000 0.000 0.471 22 A N 4.144 126.964 122.820 -0.000 0.000 2.406 22 A HA 0.488 4.808 4.320 -0.000 0.000 0.243 22 A C 0.037 177.621 177.584 -0.000 0.000 1.082 22 A CA -0.235 51.802 52.037 -0.000 0.000 0.786 22 A CB 0.357 19.357 19.000 -0.000 0.000 1.029 22 A HN 0.854 9.004 8.150 -0.000 0.000 0.495 23 M N 0.000 119.600 119.600 -0.000 0.000 0.000 23 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 23 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 23 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 23 M HN 0.000 8.290 8.290 -0.000 0.000 0.000