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 2ezf_1_A DATA FIRST_RESID 32 DATA SEQUENCE GRKPRGRPKK 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 32 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.900 174.900 -0.000 0.000 0.946 32 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 33 R N 1.342 121.842 120.500 -0.000 0.000 2.216 33 R HA 0.252 4.592 4.340 -0.000 0.000 0.332 33 R C -0.598 175.702 176.300 -0.000 0.000 1.056 33 R CA -0.211 55.889 56.100 -0.000 0.000 0.901 33 R CB 0.258 30.558 30.300 -0.000 0.000 1.039 33 R HN -0.040 8.230 8.270 -0.000 0.000 0.456 34 K N 6.408 126.808 120.400 -0.000 0.000 2.143 34 K HA 0.339 4.659 4.320 -0.000 0.000 0.272 34 K C -1.333 175.267 176.600 -0.000 0.000 1.001 34 K CA -1.609 54.678 56.287 -0.000 0.000 0.915 34 K CB -0.062 32.438 32.500 -0.000 0.000 1.047 34 K HN 0.150 8.400 8.250 -0.000 0.000 0.458 35 P HA 0.052 4.472 4.420 -0.000 0.000 0.282 35 P C -0.843 176.457 177.300 -0.000 0.000 1.286 35 P CA -0.564 62.536 63.100 -0.000 0.000 0.777 35 P CB 0.664 32.364 31.700 -0.000 0.000 1.184 36 R N -1.018 119.482 120.500 -0.000 0.000 2.234 36 R HA 0.011 4.351 4.340 -0.000 0.000 0.324 36 R C 0.190 176.490 176.300 -0.000 0.000 1.054 36 R CA 0.295 56.395 56.100 -0.000 0.000 0.912 36 R CB 0.146 30.446 30.300 -0.000 0.000 1.030 36 R HN 0.262 8.532 8.270 -0.000 0.000 0.455 37 G N 2.521 111.321 108.800 -0.000 0.000 2.451 37 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.292 37 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.292 37 G C -1.950 172.950 174.900 -0.000 0.000 1.427 37 G CA -0.514 44.586 45.100 -0.000 0.000 0.792 37 G HN 0.050 8.340 8.290 -0.000 0.000 0.498 38 R N 1.061 121.561 120.500 -0.000 0.000 2.308 38 R HA 0.232 4.572 4.340 -0.000 0.000 0.305 38 R C -1.605 174.695 176.300 -0.000 0.000 1.053 38 R CA -1.405 54.695 56.100 -0.000 0.000 0.957 38 R CB 0.299 30.599 30.300 -0.000 0.000 1.022 38 R HN 0.105 8.375 8.270 -0.000 0.000 0.461 39 P HA -0.091 4.329 4.420 -0.000 0.000 0.267 39 P C -1.241 176.059 177.300 -0.000 0.000 1.195 39 P CA 0.027 63.127 63.100 -0.000 0.000 0.773 39 P CB 0.564 32.264 31.700 -0.000 0.000 0.837 40 K N 1.275 121.675 120.400 -0.000 0.000 2.107 40 K HA -0.014 4.306 4.320 -0.000 0.000 0.251 40 K C 0.182 176.782 176.600 -0.000 0.000 1.012 40 K CA -0.258 56.029 56.287 -0.000 0.000 0.920 40 K CB 0.494 32.994 32.500 -0.000 0.000 1.033 40 K HN -0.061 8.189 8.250 -0.000 0.000 0.478 41 K N 0.000 120.400 120.400 -0.000 0.000 2.780 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 41 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 41 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 41 K HN 0.000 8.250 8.250 -0.000 0.000 0.543