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 1orh_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGFGGRGGFG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 G N -3.172 105.628 108.800 -0.000 0.000 0.000 2 G HA2 0.953 4.913 3.960 -0.000 0.000 0.000 2 G HA3 0.953 4.913 3.960 -0.000 0.000 0.000 2 G C -0.894 174.006 174.900 -0.000 0.000 0.000 2 G CA 0.630 45.730 45.100 -0.000 0.000 0.000 2 G HN 2.365 10.655 8.290 -0.000 0.000 0.000 3 F N -1.972 117.978 119.950 -0.000 0.000 0.000 3 F HA 0.968 5.495 4.527 -0.000 0.000 0.000 3 F C 0.448 176.248 175.800 -0.000 0.000 0.000 3 F CA -0.023 57.977 58.000 -0.000 0.000 0.000 3 F CB 0.863 39.863 39.000 -0.000 0.000 0.000 3 F HN 2.364 10.664 8.300 -0.000 0.000 0.000 4 G N -1.263 107.537 108.800 -0.000 0.000 0.000 4 G HA2 0.891 4.851 3.960 -0.000 0.000 0.000 4 G HA3 0.891 4.851 3.960 -0.000 0.000 0.000 4 G C -0.476 174.424 174.900 -0.000 0.000 0.000 4 G CA 0.409 45.509 45.100 -0.000 0.000 0.000 4 G HN 3.022 11.312 8.290 -0.000 0.000 0.000 5 G N -2.774 106.026 108.800 -0.000 0.000 0.000 5 G HA2 1.044 5.004 3.960 -0.000 0.000 0.000 5 G HA3 1.044 5.004 3.960 -0.000 0.000 0.000 5 G C -0.825 174.075 174.900 -0.000 0.000 0.000 5 G CA 1.144 46.244 45.100 -0.000 0.000 0.000 5 G HN 2.373 10.663 8.290 -0.000 0.000 0.000 6 R N -2.028 118.472 120.500 -0.000 0.000 0.000 6 R HA 1.001 5.341 4.340 -0.000 0.000 0.000 6 R C 0.128 176.428 176.300 -0.000 0.000 0.000 6 R CA 0.534 56.634 56.100 -0.000 0.000 0.000 6 R CB 0.467 30.767 30.300 -0.000 0.000 0.000 6 R HN 2.801 11.071 8.270 -0.000 0.000 0.000 7 G N -2.065 106.735 108.800 -0.000 0.000 0.000 7 G HA2 0.883 4.843 3.960 -0.000 0.000 0.000 7 G HA3 0.883 4.843 3.960 -0.000 0.000 0.000 7 G C -0.147 174.753 174.900 -0.000 0.000 0.000 7 G CA 0.557 45.657 45.100 -0.000 0.000 0.000 7 G HN 2.198 10.488 8.290 -0.000 0.000 0.000 8 G N -3.172 105.628 108.800 -0.000 0.000 0.000 8 G HA2 0.953 4.913 3.960 -0.000 0.000 0.000 8 G HA3 0.953 4.913 3.960 -0.000 0.000 0.000 8 G C -0.894 174.006 174.900 -0.000 0.000 0.000 8 G CA 0.630 45.730 45.100 -0.000 0.000 0.000 8 G HN 2.365 10.655 8.290 -0.000 0.000 0.000 9 F N -1.972 117.978 119.950 -0.000 0.000 0.000 9 F HA 0.968 5.495 4.527 -0.000 0.000 0.000 9 F C 0.448 176.248 175.800 -0.000 0.000 0.000 9 F CA -0.023 57.977 58.000 -0.000 0.000 0.000 9 F CB 0.863 39.863 39.000 -0.000 0.000 0.000 9 F HN 2.364 10.664 8.300 -0.000 0.000 0.000 10 G N 0.000 108.800 108.800 -0.000 0.000 5.446 10 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 10 G HN 0.000 8.290 8.290 -0.000 0.000 0.925