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 1nak_1_P DATA FIRST_RESID 312 DATA SEQUENCE KRIHIXXGPG RA 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 312 K HA 0.000 nan 4.320 nan 0.000 0.191 312 K C 0.000 176.543 176.600 -0.095 0.000 0.988 312 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 312 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 313 R N 3.225 123.650 120.500 -0.125 0.000 3.253 313 R HA -0.046 4.294 4.340 0.000 0.000 0.319 313 R C 1.295 177.274 176.300 -0.535 0.000 1.047 313 R CA 0.383 56.332 56.100 -0.252 0.000 0.970 313 R CB -1.006 29.165 30.300 -0.215 0.000 1.000 313 R HN 0.506 nan 8.270 nan 0.000 0.423 314 I N -0.444 119.926 120.570 -0.334 0.000 2.614 314 I HA -0.154 4.016 4.170 0.000 0.000 0.258 314 I C -0.245 175.768 176.117 -0.173 0.000 1.189 314 I CA 0.672 61.819 61.300 -0.256 0.000 1.462 314 I CB -0.346 37.594 38.000 -0.100 0.000 1.092 314 I HN 0.672 nan 8.210 nan 0.000 0.442 315 H N 2.100 121.170 119.070 -0.000 0.000 2.882 315 H HA -0.077 4.479 4.556 -0.000 0.000 0.340 315 H C -0.228 175.100 175.328 -0.000 0.000 1.195 315 H CA 0.441 56.489 56.048 -0.000 0.000 1.152 315 H CB -1.763 27.999 29.762 -0.000 0.000 1.590 315 H HN 0.708 nan 8.280 nan 0.000 0.421 320 P HA 0.099 nan 4.420 nan 0.000 0.223 320 P C 1.162 178.469 177.300 0.012 0.000 1.144 320 P CA 1.506 64.614 63.100 0.013 0.000 0.783 320 P CB 0.219 31.926 31.700 0.011 0.000 0.771 321 G N -0.129 108.681 108.800 0.017 0.000 4.649 321 G HA2 0.122 4.082 3.960 0.000 0.000 0.312 321 G HA3 0.122 4.082 3.960 0.000 0.000 0.312 321 G C 0.820 175.726 174.900 0.010 0.000 1.403 321 G CA -0.406 44.702 45.100 0.012 0.000 1.248 321 G HN 0.065 nan 8.290 nan 0.000 0.581 322 R N 0.015 120.516 120.500 0.001 0.000 2.189 322 R HA 0.256 4.596 4.340 0.000 0.000 0.218 322 R C 1.349 177.616 176.300 -0.054 0.000 1.074 322 R CA 0.857 56.946 56.100 -0.019 0.000 0.991 322 R CB 0.211 30.505 30.300 -0.010 0.000 0.883 322 R HN 0.486 nan 8.270 nan 0.000 0.457 323 A N 0.000 122.798 122.820 -0.037 0.000 2.254 323 A HA 0.000 4.320 4.320 0.000 0.000 0.244 323 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 323 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486