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 2f5b_1_P DATA FIRST_RESID 1 DATA SEQUENCE ELDKWAS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 2 L N 1.190 122.397 121.223 -0.028 0.000 2.461 2 L HA 0.189 4.529 4.340 0.000 0.000 0.272 2 L C 0.820 177.662 176.870 -0.047 0.000 1.197 2 L CA -0.131 54.693 54.840 -0.027 0.000 0.836 2 L CB 0.106 42.152 42.059 -0.023 0.000 1.105 2 L HN 0.617 nan 8.230 nan 0.000 0.477 3 D N 1.150 121.529 120.400 -0.035 0.000 2.362 3 D HA -0.074 4.566 4.640 0.000 0.000 0.238 3 D C 1.067 177.275 176.300 -0.153 0.000 1.212 3 D CA 0.144 54.109 54.000 -0.059 0.000 0.902 3 D CB 0.781 41.587 40.800 0.009 0.000 1.180 3 D HN 0.423 nan 8.370 nan 0.000 0.445 4 K N 1.159 121.372 120.400 -0.311 0.000 2.113 4 K HA -0.152 4.168 4.320 0.000 0.000 0.208 4 K C 0.928 177.084 176.600 -0.740 0.000 1.047 4 K CA 1.326 57.222 56.287 -0.651 0.000 0.928 4 K CB -0.086 31.794 32.500 -1.033 0.000 0.716 4 K HN 0.624 nan 8.250 nan 0.000 0.446 5 W N 0.566 121.866 121.300 -0.000 0.000 3.239 5 W HA 0.374 5.034 4.660 -0.000 0.000 0.348 5 W C 0.293 176.812 176.519 -0.000 0.000 1.183 5 W CA -0.793 56.552 57.345 -0.000 0.000 1.819 5 W CB 0.227 29.687 29.460 -0.000 0.000 1.091 5 W HN -0.007 nan 8.180 nan 0.000 0.629 6 A N 0.812 123.697 122.820 0.107 0.000 2.332 6 A HA 0.642 4.962 4.320 0.000 0.000 0.258 6 A C 0.873 178.492 177.584 0.058 0.000 1.087 6 A CA 0.421 52.504 52.037 0.077 0.000 0.802 6 A CB 0.195 19.216 19.000 0.034 0.000 1.042 6 A HN 0.208 nan 8.150 nan 0.000 0.489 7 S N 0.000 115.730 115.700 0.050 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.223 58.200 0.038 0.000 1.107 7 S CB 0.000 63.213 63.200 0.022 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517