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 2fop_1_B DATA FIRST_RESID 142 DATA SEQUENCE EKPSSS 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 142 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 142 E C 0.000 176.600 176.600 -0.000 0.000 1.382 142 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 142 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 143 K N 2.765 123.165 120.400 -0.000 0.000 2.201 143 K HA 0.460 4.780 4.320 -0.000 0.000 0.278 143 K C -1.786 174.814 176.600 -0.000 0.000 1.027 143 K CA -1.461 54.826 56.287 -0.000 0.000 0.909 143 K CB 1.021 33.521 32.500 -0.000 0.000 1.062 143 K HN 0.344 8.594 8.250 -0.000 0.000 0.465 144 P HA 0.204 4.624 4.420 -0.000 0.000 0.274 144 P C -0.538 176.762 177.300 -0.000 0.000 1.246 144 P CA -0.278 62.822 63.100 -0.000 0.000 0.795 144 P CB 1.003 32.703 31.700 -0.000 0.000 1.006 145 S N -0.975 114.725 115.700 -0.000 0.000 2.656 145 S HA 0.429 4.899 4.470 -0.000 0.000 0.265 145 S C -0.526 174.074 174.600 -0.000 0.000 1.132 145 S CA -0.647 57.553 58.200 -0.000 0.000 0.819 145 S CB 0.251 63.451 63.200 -0.000 0.000 1.119 145 S HN 0.708 9.018 8.310 -0.000 0.000 0.476 146 S N 1.179 116.879 115.700 -0.000 0.000 2.632 146 S HA 0.702 5.172 4.470 -0.000 0.000 0.267 146 S C 0.691 175.291 174.600 -0.000 0.000 1.276 146 S CA 0.066 58.266 58.200 -0.000 0.000 0.998 146 S CB 0.583 63.783 63.200 -0.000 0.000 0.953 146 S HN 1.853 10.163 8.310 -0.000 0.000 0.547 147 S N 0.000 115.700 115.700 -0.000 0.000 2.498 147 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 147 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 147 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 147 S HN 0.000 8.310 8.310 -0.000 0.000 0.517