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 3ibc_1_F DATA FIRST_RESID 802 DATA SEQUENCE YVAD 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 802 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 802 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 802 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 802 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 803 V N 0.625 120.636 119.914 0.162 0.000 2.932 803 V HA 0.832 4.955 4.120 0.005 0.000 0.307 803 V C -0.521 175.616 176.094 0.072 0.000 1.147 803 V CA -1.014 61.338 62.300 0.086 0.000 0.951 803 V CB 1.819 33.670 31.823 0.048 0.000 1.031 803 V HN 0.956 nan 8.190 nan 0.000 0.426 804 A N 1.984 124.833 122.820 0.048 0.000 2.371 804 A HA 0.670 4.993 4.320 0.005 0.000 0.257 804 A C -0.449 177.150 177.584 0.026 0.000 1.089 804 A CA 0.095 52.152 52.037 0.032 0.000 0.794 804 A CB 0.441 19.455 19.000 0.023 0.000 1.029 804 A HN 0.842 nan 8.150 nan 0.000 0.488 805 D N 0.000 120.412 120.400 0.021 0.000 6.856 805 D HA 0.000 4.643 4.640 0.005 0.000 0.175 805 D CA 0.000 54.010 54.000 0.016 0.000 0.868 805 D CB 0.000 40.810 40.800 0.017 0.000 0.688 805 D HN 0.000 nan 8.370 nan 0.000 0.683