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 3dks_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIPFLXQK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 I N 1.995 122.583 120.570 0.030 0.000 2.692 2 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 2 I C -1.357 174.788 176.117 0.047 0.000 1.159 2 I CA -1.321 59.996 61.300 0.028 0.000 1.423 2 I CB -0.522 37.489 38.000 0.019 0.000 1.380 2 I HN 0.299 nan 8.210 nan 0.000 0.580 3 P HA -0.016 nan 4.420 nan 0.000 0.269 3 P C 0.701 178.059 177.300 0.097 0.000 1.209 3 P CA -0.131 63.012 63.100 0.073 0.000 0.776 3 P CB 0.608 32.337 31.700 0.049 0.000 0.876 4 F N 2.717 122.667 119.950 -0.000 0.000 2.095 4 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 4 F C 1.053 176.853 175.800 -0.000 0.000 1.104 4 F CA 1.255 59.255 58.000 -0.000 0.000 1.232 4 F CB -0.379 38.621 39.000 -0.000 0.000 0.987 4 F HN 0.115 nan 8.300 nan 0.000 0.475 8 K N 0.000 120.390 120.400 -0.017 0.000 2.780 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 8 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 8 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 8 K HN 0.000 nan 8.250 nan 0.000 0.543