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_Q 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 0.000 176.428 176.300 0.213 0.000 1.140 2 M CA 0.000 55.359 55.300 0.098 0.000 0.988 2 M CB 0.000 32.626 32.600 0.043 0.000 1.302 3 Y N 0.031 120.389 120.300 0.098 0.000 2.186 3 Y HA 0.450 5.000 4.550 -0.000 0.000 0.286 3 Y C -0.290 175.811 175.900 0.334 0.000 1.109 3 Y CA 1.032 59.247 58.100 0.192 0.000 1.099 3 Y CB 0.364 38.938 38.460 0.190 0.000 1.030 3 Y HN 0.455 nan 8.280 nan 0.000 0.495 4 W N -0.582 120.795 121.300 0.129 0.000 4.571 4 W HA 0.214 4.874 4.660 0.000 0.000 0.256 4 W C -1.953 174.673 176.519 0.180 0.000 1.329 4 W CA -0.894 56.473 57.345 0.038 0.000 1.414 4 W CB -0.183 29.208 29.460 -0.114 0.000 1.086 4 W HN -0.209 nan 8.180 nan 0.000 0.491 5 Y N 4.838 125.387 120.300 0.416 0.000 2.328 5 Y HA 0.317 4.867 4.550 -0.000 0.000 0.337 5 Y C -1.618 174.616 175.900 0.557 0.000 1.008 5 Y CA -2.300 56.015 58.100 0.358 0.000 1.129 5 Y CB 1.460 40.051 38.460 0.218 0.000 1.185 5 Y HN 0.021 nan 8.280 nan 0.000 0.476 6 P HA 0.168 nan 4.420 nan 0.000 0.220 6 P C -1.164 176.405 177.300 0.449 0.000 1.778 6 P CA 0.687 64.175 63.100 0.647 0.000 0.912 6 P CB -0.366 31.474 31.700 0.234 0.000 1.861 7 Y N 0.000 120.489 120.300 0.314 0.000 2.660 7 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 7 Y CA 0.000 58.223 58.100 0.206 0.000 1.940 7 Y CB 0.000 38.535 38.460 0.125 0.000 1.050 7 Y HN 0.000 nan 8.280 nan 0.000 0.758