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_E 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 0.019 119.619 119.600 -0.000 0.000 2.428 2 M HA 0.122 4.602 4.480 -0.000 0.000 0.239 2 M C 0.310 176.610 176.300 -0.000 0.000 1.121 2 M CA 0.701 56.001 55.300 -0.000 0.000 1.019 2 M CB -0.701 31.899 32.600 -0.000 0.000 1.485 2 M HN 0.582 8.872 8.290 -0.000 0.000 0.484 3 Q N -1.128 118.672 119.800 -0.000 0.000 2.482 3 Q HA 0.547 4.887 4.340 -0.000 0.000 0.286 3 Q C -0.521 175.479 176.000 -0.000 0.000 1.007 3 Q CA -0.812 54.991 55.803 -0.000 0.000 0.801 3 Q CB 1.270 30.008 28.738 -0.000 0.000 1.455 3 Q HN 0.094 8.364 8.270 -0.000 0.000 0.398 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