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 1f9e_1_V DATA FIRST_RESID 4601 DATA SEQUENCE DEVD 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 4601 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4601 D C 0.000 176.300 176.300 -0.000 0.000 2.045 4601 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4601 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4602 E N -0.432 119.768 120.200 -0.000 0.000 2.449 4602 E HA 0.617 4.967 4.350 -0.000 0.000 0.254 4602 E C -0.354 176.246 176.600 -0.000 0.000 0.907 4602 E CA -1.137 55.263 56.400 -0.000 0.000 0.840 4602 E CB 1.972 31.672 29.700 -0.000 0.000 1.459 4602 E HN 0.178 8.538 8.360 -0.000 0.000 0.407 4603 V N -0.299 119.615 119.914 -0.000 0.000 2.408 4603 V HA 0.408 4.528 4.120 -0.000 0.000 0.267 4603 V C -0.739 175.355 176.094 -0.000 0.000 1.047 4603 V CA -0.306 61.994 62.300 -0.000 0.000 0.937 4603 V CB 0.665 32.488 31.823 -0.000 0.000 0.999 4603 V HN 0.471 8.661 8.190 -0.000 0.000 0.472 4604 D N 0.000 120.400 120.400 -0.000 0.000 6.856 4604 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4604 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4604 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4604 D HN 0.000 8.370 8.370 -0.000 0.000 0.683