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 1plw_1_A DATA FIRST_RESID 1 DATA SEQUENCE YGGFM 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 1 Y HA 0.000 4.804 4.550 0.423 0.000 0.201 1 Y C 0.000 175.977 175.900 0.129 0.000 1.272 1 Y CA 0.000 58.269 58.100 0.282 0.000 1.940 1 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 2 G N -1.213 106.987 108.800 -1.000 0.000 3.655 2 G HA2 0.092 3.850 3.960 -0.337 0.000 0.219 2 G HA3 0.092 3.628 3.960 -0.706 0.000 0.219 2 G C -0.683 173.486 174.900 -1.218 0.000 0.933 2 G CA 0.514 45.083 45.100 -0.885 0.000 0.856 2 G HN 1.239 8.259 8.290 -2.118 0.000 0.523 3 G N -1.030 106.688 108.800 -1.803 0.000 2.610 3 G HA2 -0.148 3.289 3.960 -0.872 0.000 0.136 3 G HA3 -0.148 3.403 3.960 -0.682 0.000 0.136 3 G C -0.023 174.392 174.900 -0.809 0.000 1.070 3 G CA 0.348 44.827 45.100 -1.035 0.000 0.812 3 G HN 0.054 6.910 8.290 -2.389 0.000 0.495 4 F N -1.755 118.044 119.950 -0.251 0.000 2.592 4 F HA 0.453 4.915 4.527 -0.108 0.000 0.280 4 F C 1.575 177.317 175.800 -0.097 0.000 1.083 4 F CA 0.166 58.083 58.000 -0.137 0.000 1.365 4 F CB -0.215 38.718 39.000 -0.112 0.000 1.100 4 F HN -0.134 7.467 8.300 -1.165 0.000 0.633 5 M N 0.000 119.646 119.600 0.076 0.000 0.000 5 M HA 0.000 4.533 4.480 0.088 0.000 0.000 5 M CA 0.000 55.340 55.300 0.067 0.000 0.000 5 M CB 0.000 32.660 32.600 0.100 0.000 0.000 5 M HN 0.000 8.292 8.290 0.004 0.000 0.000