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 1ihj_1_D DATA FIRST_RESID 3 DATA SEQUENCE TEFCA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.630 174.700 -0.117 0.000 1.109 3 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 4 E N 3.931 123.988 120.200 -0.238 0.000 2.369 4 E HA 0.521 4.874 4.350 0.005 0.000 0.255 4 E C -0.433 175.961 176.600 -0.344 0.000 1.172 4 E CA -0.754 55.377 56.400 -0.450 0.000 0.932 4 E CB 0.386 29.564 29.700 -0.869 0.000 1.040 4 E HN 0.760 nan 8.360 nan 0.000 0.454 5 F N -1.442 118.508 119.950 -0.000 0.000 2.803 5 F HA -0.202 4.325 4.527 -0.000 0.000 0.323 5 F C -0.621 175.179 175.800 -0.000 0.000 1.033 5 F CA -0.401 57.599 58.000 -0.000 0.000 1.066 5 F CB -1.848 37.152 39.000 -0.000 0.000 1.283 5 F HN 0.402 nan 8.300 nan 0.000 0.816 6 C N 0.769 120.149 119.300 0.135 0.000 2.634 6 C HA 1.021 5.484 4.460 0.005 0.000 0.313 6 C C 0.462 175.491 174.990 0.065 0.000 1.198 6 C CA 0.019 59.085 59.018 0.080 0.000 1.605 6 C CB 1.236 29.000 27.740 0.040 0.000 2.196 6 C HN 0.858 nan 8.230 nan 0.000 0.486 7 A N 0.000 122.849 122.820 0.049 0.000 0.000 7 A HA 0.000 4.323 4.320 0.005 0.000 0.000 7 A CA 0.000 52.059 52.037 0.037 0.000 0.000 7 A CB 0.000 19.023 19.000 0.039 0.000 0.000 7 A HN 0.000 nan 8.150 nan 0.000 0.000