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_S 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 0.000 176.095 176.300 -0.341 0.000 1.140 2 M CA 0.000 55.145 55.300 -0.259 0.000 0.988 2 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 3 Y N -0.825 119.315 120.300 -0.267 0.000 2.425 3 Y HA 0.888 5.438 4.550 -0.000 0.000 0.344 3 Y C 0.177 176.037 175.900 -0.067 0.000 0.969 3 Y CA -1.510 56.392 58.100 -0.331 0.000 1.052 3 Y CB 0.348 38.722 38.460 -0.143 0.000 1.215 3 Y HN 0.556 nan 8.280 nan 0.000 0.451 4 W N 2.152 123.622 121.300 0.283 0.000 1.868 4 W HA 0.385 5.045 4.660 0.000 0.000 0.203 4 W C -1.263 175.418 176.519 0.271 0.000 0.857 4 W CA -0.637 56.836 57.345 0.214 0.000 0.992 4 W CB 0.883 30.355 29.460 0.020 0.000 0.847 4 W HN 0.674 nan 8.180 nan 0.000 0.579 5 Y N -0.343 120.347 120.300 0.651 0.000 2.565 5 Y HA 0.563 5.113 4.550 -0.000 0.000 0.330 5 Y C -2.034 173.968 175.900 0.169 0.000 1.150 5 Y CA -2.177 56.075 58.100 0.253 0.000 1.055 5 Y CB 0.341 38.827 38.460 0.043 0.000 1.337 5 Y HN -0.378 nan 8.280 nan 0.000 0.457 6 P HA 0.030 nan 4.420 nan 0.000 0.199 6 P C -0.879 176.274 177.300 -0.245 0.000 1.146 6 P CA 1.399 64.559 63.100 0.099 0.000 0.905 6 P CB 0.031 32.010 31.700 0.464 0.000 0.737 7 Y N 0.000 120.213 120.300 -0.145 0.000 2.660 7 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 7 Y CA 0.000 58.004 58.100 -0.159 0.000 1.940 7 Y CB 0.000 38.413 38.460 -0.078 0.000 1.050 7 Y HN 0.000 nan 8.280 nan 0.000 0.758