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 1sld_1_P DATA FIRST_RESID 1 DATA SEQUENCE cHPQFc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.197 174.090 0.178 0.000 1.270 1 c CA 0.000 56.407 56.329 0.129 0.000 1.963 1 c CB 0.000 42.568 42.510 0.096 0.000 2.134 2 H N 6.281 125.475 119.070 0.206 0.000 2.629 2 H HA 0.246 nan 4.556 nan 0.000 0.357 2 H C -0.482 174.926 175.328 0.133 0.000 1.121 2 H CA -1.090 55.079 56.048 0.202 0.000 1.406 2 H CB 1.668 31.635 29.762 0.341 0.000 1.456 2 H HN 0.244 8.797 8.280 0.454 0.000 0.579 3 P HA -0.182 nan 4.420 nan 0.000 0.221 3 P C 0.241 177.484 177.300 -0.095 0.000 1.145 3 P CA 1.723 64.715 63.100 -0.179 0.000 0.795 3 P CB 0.034 31.581 31.700 -0.255 0.000 0.775 4 Q N -3.223 116.583 119.800 0.010 0.000 2.291 4 Q HA -0.241 nan 4.340 nan 0.000 0.206 4 Q C 1.055 176.654 176.000 -0.668 0.000 0.976 4 Q CA 2.424 57.980 55.803 -0.412 0.000 0.875 4 Q CB 0.456 28.724 28.738 -0.784 0.000 0.927 4 Q HN -0.166 8.402 8.270 0.545 0.029 0.450 5 F N -3.012 117.018 119.950 0.133 0.000 2.490 5 F HA 0.081 nan 4.527 nan 0.000 0.280 5 F C 0.105 175.933 175.800 0.046 0.000 1.030 5 F CA 0.998 59.043 58.000 0.074 0.000 1.367 5 F CB 2.393 41.440 39.000 0.078 0.000 1.131 5 F HN -0.100 8.048 8.300 0.034 0.173 0.632 6 c N 0.000 118.696 118.600 0.160 0.000 2.653 6 c HA 0.000 nan 4.570 nan 0.000 0.325 6 c CA 0.000 56.382 56.329 0.089 0.000 1.963 6 c CB 0.000 42.570 42.510 0.100 0.000 2.134 6 c HN 0.000 8.331 8.230 0.169 0.000 0.568