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 2zpk_1_P DATA FIRST_RESID 1 DATA SEQUENCE PRGYPGQV 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 R N 0.400 120.917 120.500 0.028 0.000 2.489 2 R HA 0.592 4.932 4.340 0.000 0.000 0.287 2 R C 0.911 177.242 176.300 0.051 0.000 1.053 2 R CA 0.560 56.679 56.100 0.032 0.000 1.036 2 R CB -0.856 29.461 30.300 0.029 0.000 0.966 2 R HN 0.862 nan 8.270 nan 0.000 0.432 3 G N 0.053 108.882 108.800 0.049 0.000 2.559 3 G HA2 0.297 4.257 3.960 0.000 0.000 0.235 3 G HA3 0.297 4.257 3.960 0.000 0.000 0.235 3 G C -0.450 174.519 174.900 0.114 0.000 1.266 3 G CA -0.123 45.019 45.100 0.071 0.000 0.847 3 G HN 0.840 nan 8.290 nan 0.000 0.583 4 Y N 3.319 123.619 120.300 -0.000 0.000 2.350 4 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 4 Y C -1.077 174.822 175.900 -0.000 0.000 1.006 4 Y CA -2.546 55.554 58.100 -0.000 0.000 1.166 4 Y CB 1.902 40.362 38.460 -0.000 0.000 1.168 4 Y HN 0.392 nan 8.280 nan 0.000 0.502 5 P HA 0.192 nan 4.420 nan 0.000 0.249 5 P C 0.413 177.416 177.300 -0.495 0.000 1.229 5 P CA 0.190 63.064 63.100 -0.377 0.000 0.788 5 P CB 0.214 31.764 31.700 -0.250 0.000 1.072 6 G N 0.219 108.417 108.800 -1.004 0.000 2.580 6 G HA2 0.132 4.092 3.960 0.000 0.000 0.278 6 G HA3 0.132 4.092 3.960 0.000 0.000 0.278 6 G C -0.731 174.104 174.900 -0.109 0.000 1.212 6 G CA -0.458 44.317 45.100 -0.542 0.000 0.939 6 G HN 0.202 nan 8.290 nan 0.000 0.513 7 Q N 0.158 119.964 119.800 0.009 0.000 2.423 7 Q HA 0.422 4.762 4.340 0.000 0.000 0.235 7 Q C -0.735 175.321 176.000 0.094 0.000 1.100 7 Q CA -0.275 55.552 55.803 0.040 0.000 0.908 7 Q CB 0.478 29.228 28.738 0.020 0.000 1.312 7 Q HN 0.216 nan 8.270 nan 0.000 0.497 8 V N 0.000 119.979 119.914 0.108 0.000 2.409 8 V HA 0.000 4.120 4.120 0.000 0.000 0.244 8 V CA 0.000 62.361 62.300 0.102 0.000 1.235 8 V CB 0.000 31.911 31.823 0.147 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556