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 3o3d_1_F DATA FIRST_RESID 1 DATA SEQUENCE ELAXXLTV 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 L N 1.835 123.058 121.223 -0.000 0.000 2.483 2 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 2 L C 1.040 177.910 176.870 -0.000 0.000 1.220 2 L CA 0.221 55.061 54.840 -0.000 0.000 0.833 2 L CB 0.438 42.497 42.059 -0.000 0.000 1.102 2 L HN 0.834 9.064 8.230 -0.000 0.000 0.490 7 T N 2.443 116.997 114.554 -0.000 0.000 2.900 7 T HA 0.628 4.978 4.350 -0.000 0.000 0.295 7 T C -0.156 174.544 174.700 -0.000 0.000 1.044 7 T CA -0.244 61.856 62.100 -0.000 0.000 0.995 7 T CB 1.699 70.567 68.868 -0.000 0.000 1.072 7 T HN 0.477 8.717 8.240 -0.000 0.000 0.473 8 V N 0.000 119.914 119.914 -0.000 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 8 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 8 V HN 0.000 8.190 8.190 -0.000 0.000 0.556