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 2wmb_1_I DATA FIRST_RESID 30 DATA SEQUENCE RKLFD 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.258 176.300 -0.070 0.000 0.893 30 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 30 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 31 K N 4.450 124.813 120.400 -0.062 0.000 2.416 31 K HA 0.131 4.451 4.320 0.000 0.000 0.283 31 K C 0.249 176.771 176.600 -0.129 0.000 1.037 31 K CA -0.221 56.026 56.287 -0.068 0.000 0.995 31 K CB 0.699 33.178 32.500 -0.035 0.000 0.938 31 K HN 0.644 nan 8.250 nan 0.000 0.475 32 L N 3.653 124.751 121.223 -0.210 0.000 2.071 32 L HA 0.043 4.383 4.340 0.000 0.000 0.201 32 L C 0.407 176.945 176.870 -0.555 0.000 1.076 32 L CA 0.769 55.314 54.840 -0.491 0.000 0.755 32 L CB 0.021 41.601 42.059 -0.798 0.000 0.915 32 L HN 0.667 nan 8.230 nan 0.000 0.445 33 F N 0.340 120.290 119.950 -0.000 0.000 2.441 33 F HA 0.228 4.755 4.527 -0.000 0.000 0.337 33 F C 0.084 175.884 175.800 -0.000 0.000 1.182 33 F CA -0.679 57.321 58.000 -0.000 0.000 1.279 33 F CB 0.017 39.017 39.000 -0.000 0.000 1.614 33 F HN -0.022 nan 8.300 nan 0.000 0.574 34 D N 0.000 120.450 120.400 0.083 0.000 0.000 34 D HA 0.000 4.640 4.640 0.000 0.000 0.000 34 D CA 0.000 54.034 54.000 0.056 0.000 0.000 34 D CB 0.000 40.810 40.800 0.016 0.000 0.000 34 D HN 0.000 nan 8.370 nan 0.000 0.000