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 1umw_1_F DATA FIRST_RESID 1 DATA SEQUENCE PMQSXPL 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 M N 0.726 120.326 119.600 -0.000 0.000 2.419 2 M HA 0.146 4.626 4.480 -0.000 0.000 0.252 2 M C 0.187 176.487 176.300 -0.000 0.000 1.143 2 M CA 0.569 55.869 55.300 -0.000 0.000 0.985 2 M CB -0.596 32.005 32.600 -0.000 0.000 1.489 2 M HN 0.592 8.882 8.290 -0.000 0.000 0.484 3 Q N -1.307 118.493 119.800 -0.000 0.000 2.575 3 Q HA 0.543 4.883 4.340 -0.000 0.000 0.290 3 Q C -0.637 175.363 176.000 -0.000 0.000 0.963 3 Q CA -0.830 54.972 55.803 -0.000 0.000 0.783 3 Q CB 1.089 29.827 28.738 -0.000 0.000 1.467 3 Q HN 0.086 8.356 8.270 -0.000 0.000 0.402 7 L N 0.000 121.223 121.223 -0.000 0.000 2.949 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 7 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 7 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 7 L HN 0.000 8.230 8.230 -0.000 0.000 0.502