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 2iv9_1_P DATA FIRST_RESID 1 DATA SEQUENCE SFGDGFADF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 F N 0.969 120.879 119.950 -0.067 0.000 2.579 2 F HA 0.675 5.199 4.527 -0.005 0.000 0.325 2 F C 0.826 176.602 175.800 -0.041 0.000 1.162 2 F CA 0.857 58.815 58.000 -0.069 0.000 0.946 2 F CB 1.486 40.448 39.000 -0.064 0.000 1.211 2 F HN 1.627 nan 8.300 nan 0.000 0.447 3 G N 3.799 112.287 108.800 -0.520 0.000 2.179 3 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 3 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 3 G C 0.179 174.979 174.900 -0.166 0.000 0.990 3 G CA 0.162 45.092 45.100 -0.283 0.000 0.646 3 G HN 0.634 nan 8.290 nan 0.000 0.517 4 D N 0.588 120.898 120.400 -0.149 0.000 2.525 4 D HA 0.482 5.121 4.640 -0.001 0.000 0.229 4 D C 1.672 177.933 176.300 -0.066 0.000 1.202 4 D CA 1.470 55.426 54.000 -0.073 0.000 0.828 4 D CB -0.371 40.410 40.800 -0.033 0.000 1.008 4 D HN 1.303 nan 8.370 nan 0.000 0.493 5 G N 0.599 109.323 108.800 -0.128 0.000 2.556 5 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.283 5 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.283 5 G C 1.090 175.960 174.900 -0.051 0.000 1.177 5 G CA 0.132 45.126 45.100 -0.176 0.000 0.978 5 G HN 0.326 nan 8.290 nan 0.000 0.554 6 F N 1.617 121.607 119.950 0.068 0.000 2.236 6 F HA 0.021 4.553 4.527 0.009 0.000 0.302 6 F C 3.088 178.962 175.800 0.123 0.000 1.073 6 F CA 1.766 59.826 58.000 0.101 0.000 1.336 6 F CB -0.267 38.757 39.000 0.040 0.000 1.040 6 F HN 0.545 nan 8.300 nan 0.000 0.507 7 A N -0.493 122.458 122.820 0.219 0.000 2.168 7 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 7 A C 1.590 179.210 177.584 0.059 0.000 1.152 7 A CA 1.357 53.469 52.037 0.125 0.000 0.716 7 A CB -0.520 18.526 19.000 0.075 0.000 0.794 7 A HN 0.205 nan 8.150 nan 0.000 0.465 8 D N -1.105 119.308 120.400 0.023 0.000 2.264 8 D HA 0.072 4.711 4.640 -0.001 0.000 0.208 8 D C 0.177 176.272 176.300 -0.342 0.000 0.966 8 D CA 0.843 54.724 54.000 -0.198 0.000 0.864 8 D CB -0.022 40.547 40.800 -0.386 0.000 0.933 8 D HN 0.464 nan 8.370 nan 0.000 0.499 9 F N 0.000 119.971 119.950 0.035 0.000 2.286 9 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 9 F CA 0.000 58.028 58.000 0.047 0.000 1.383 9 F CB 0.000 39.037 39.000 0.062 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574