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 1aya_1_P DATA FIRST_RESID -3 DATA SEQUENCE SVLXTAVQP 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 -3 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 -3 S C 0.000 174.600 174.600 -0.000 0.000 1.055 -3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 -3 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 -2 V N -1.584 118.330 119.914 -0.000 0.000 3.300 -2 V HA 0.642 4.762 4.120 -0.000 0.000 0.289 -2 V C -1.448 174.646 176.094 -0.000 0.000 1.533 -2 V CA -1.161 61.139 62.300 -0.000 0.000 1.059 -2 V CB 0.876 32.699 31.823 -0.000 0.000 1.161 -2 V HN 0.856 9.046 8.190 -0.000 0.000 0.462 2 A N 2.599 125.419 122.820 -0.000 0.000 2.322 2 A HA 0.832 5.152 4.320 -0.000 0.000 0.269 2 A C 0.069 177.653 177.584 -0.000 0.000 1.094 2 A CA -0.400 51.637 52.037 -0.000 0.000 0.807 2 A CB 0.555 19.555 19.000 -0.000 0.000 1.047 2 A HN 0.683 8.833 8.150 -0.000 0.000 0.487 3 V N 1.535 121.449 119.914 -0.000 0.000 2.667 3 V HA 0.349 4.469 4.120 -0.000 0.000 0.308 3 V C 0.170 176.264 176.094 -0.000 0.000 1.048 3 V CA -0.570 61.730 62.300 -0.000 0.000 0.928 3 V CB 1.689 33.512 31.823 -0.000 0.000 1.004 3 V HN 0.965 9.155 8.190 -0.000 0.000 0.444 4 Q N 4.422 124.222 119.800 -0.000 0.000 2.278 4 Q HA 0.425 4.765 4.340 -0.000 0.000 0.257 4 Q C -2.043 173.957 176.000 -0.000 0.000 0.928 4 Q CA -1.411 54.392 55.803 -0.000 0.000 0.932 4 Q CB 1.589 30.327 28.738 -0.000 0.000 1.221 4 Q HN 0.664 8.934 8.270 -0.000 0.000 0.434 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726