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 2jd5_1_C DATA FIRST_RESID 654 DATA SEQUENCE RXERSP 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 654 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 654 R C 0.000 176.300 176.300 -0.000 0.000 0.893 654 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 654 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 657 R N 1.682 122.182 120.500 -0.000 0.000 2.485 657 R HA 0.040 4.380 4.340 -0.000 0.000 0.304 657 R C -0.235 176.065 176.300 -0.000 0.000 0.934 657 R CA 0.876 56.976 56.100 -0.000 0.000 1.102 657 R CB 0.243 30.543 30.300 -0.000 0.000 0.906 657 R HN 0.608 8.878 8.270 -0.000 0.000 0.407 658 S N 4.854 120.554 115.700 -0.000 0.000 2.601 658 S HA 0.429 4.899 4.470 -0.000 0.000 0.271 658 S C -1.818 172.782 174.600 -0.000 0.000 1.305 658 S CA -1.360 56.840 58.200 -0.000 0.000 1.022 658 S CB 1.081 64.281 63.200 -0.000 0.000 0.940 658 S HN 0.554 8.864 8.310 -0.000 0.000 0.525 659 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 659 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 659 P CB 0.000 31.700 31.700 -0.000 0.000 0.726