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 1xqy_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PLGG 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 L N 0.583 121.806 121.223 -0.000 0.000 2.171 2 L HA 0.996 5.336 4.340 -0.000 0.000 0.253 2 L C 0.557 177.427 176.870 -0.000 0.000 1.054 2 L CA -0.499 54.340 54.840 -0.000 0.000 0.927 2 L CB 1.970 44.029 42.059 -0.000 0.000 1.513 2 L HN 0.899 9.129 8.230 -0.000 0.000 0.471 3 G N -1.515 107.285 108.800 -0.000 0.000 2.338 3 G HA2 0.544 4.504 3.960 -0.000 0.000 0.295 3 G HA3 0.544 4.504 3.960 -0.000 0.000 0.295 3 G C -1.637 173.263 174.900 -0.000 0.000 1.461 3 G CA 0.106 45.206 45.100 -0.000 0.000 0.817 3 G HN 0.923 9.213 8.290 -0.000 0.000 0.556 4 G N 0.000 108.800 108.800 -0.000 0.000 5.446 4 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 G HN 0.000 8.290 8.290 -0.000 0.000 0.925