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 1d00_1_O DATA FIRST_RESID 250 DATA SEQUENCE PVQET 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 250 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 250 P C 0.000 177.300 177.300 -0.000 0.000 1.155 250 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 250 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 251 V N 1.124 121.038 119.914 -0.000 0.000 2.513 251 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 251 V C 0.125 176.219 176.094 -0.000 0.000 1.035 251 V CA -0.610 61.690 62.300 -0.000 0.000 0.889 251 V CB 1.730 33.553 31.823 -0.000 0.000 0.988 251 V HN 0.495 8.685 8.190 -0.000 0.000 0.440 252 Q N 2.691 122.491 119.800 -0.000 0.000 2.392 252 Q HA 0.190 4.530 4.340 -0.000 0.000 0.262 252 Q C 0.292 176.292 176.000 -0.000 0.000 1.003 252 Q CA -0.113 55.690 55.803 -0.000 0.000 0.888 252 Q CB 0.980 29.718 28.738 -0.000 0.000 1.260 252 Q HN 0.873 9.143 8.270 -0.000 0.000 0.435 253 E N 0.873 121.073 120.200 -0.000 0.000 2.390 253 E HA 0.154 4.504 4.350 -0.000 0.000 0.261 253 E C -0.515 176.085 176.600 -0.000 0.000 1.076 253 E CA -0.322 56.078 56.400 -0.000 0.000 0.905 253 E CB 0.677 30.377 29.700 -0.000 0.000 0.984 253 E HN 0.281 8.641 8.360 -0.000 0.000 0.427 254 T N 0.000 114.554 114.554 -0.000 0.000 0.000 254 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 254 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 254 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 254 T HN 0.000 8.240 8.240 -0.000 0.000 0.000