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 3dnj_1_D DATA FIRST_RESID 1 DATA SEQUENCE YLF 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 L N 1.437 122.775 121.223 0.191 0.000 2.350 2 L HA 0.275 4.662 4.340 0.078 0.000 0.275 2 L C -0.157 176.756 176.870 0.072 0.000 1.099 2 L CA -0.068 54.829 54.840 0.095 0.000 0.808 2 L CB -0.296 41.802 42.059 0.066 0.000 1.149 2 L HN 0.117 8.474 8.230 0.210 0.000 0.442 3 F N 0.000 119.980 119.950 0.050 0.000 2.286 3 F HA 0.000 4.544 4.527 0.028 0.000 0.279 3 F CA 0.000 58.021 58.000 0.035 0.000 1.383 3 F CB 0.000 39.015 39.000 0.024 0.000 1.145 3 F HN 0.000 8.327 8.300 0.046 0.000 0.574