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 3h44_1_D DATA FIRST_RESID 1 DATA SEQUENCE ASLAXXXXXX XXXXXXXSRQ V 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 0.268 115.968 115.700 -0.000 0.000 2.562 2 S HA 0.391 4.861 4.470 -0.000 0.000 0.281 2 S C 0.317 174.917 174.600 -0.000 0.000 1.333 2 S CA -0.267 57.933 58.200 -0.000 0.000 1.052 2 S CB -0.107 63.093 63.200 -0.000 0.000 0.884 2 S HN 1.510 9.820 8.310 -0.000 0.000 0.506 3 L N 5.345 126.568 121.223 -0.000 0.000 2.490 3 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 3 L C 0.822 177.692 176.870 -0.000 0.000 1.201 3 L CA 0.447 55.287 54.840 -0.000 0.000 0.869 3 L CB -0.149 41.910 42.059 -0.000 0.000 1.123 3 L HN 0.844 9.074 8.230 -0.000 0.000 0.484 19 R N 0.884 121.384 120.500 -0.000 0.000 3.024 19 R HA 0.528 4.868 4.340 -0.000 0.000 0.224 19 R C 0.970 177.270 176.300 -0.000 0.000 1.490 19 R CA -0.450 55.650 56.100 -0.000 0.000 1.057 19 R CB 0.657 30.957 30.300 -0.000 0.000 1.723 19 R HN 0.632 8.902 8.270 -0.000 0.000 0.520 20 Q N -1.200 118.600 119.800 -0.000 0.000 2.631 20 Q HA 0.410 4.750 4.340 -0.000 0.000 0.220 20 Q C 0.304 176.304 176.000 -0.000 0.000 0.819 20 Q CA 0.041 55.844 55.803 -0.000 0.000 0.914 20 Q CB 0.434 29.172 28.738 -0.000 0.000 1.248 20 Q HN 0.322 8.592 8.270 -0.000 0.000 0.629 21 V N 0.000 119.914 119.914 -0.000 0.000 2.409 21 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 21 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 21 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 21 V HN 0.000 8.190 8.190 -0.000 0.000 0.556