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 2h59_1_D DATA FIRST_RESID 9 DATA SEQUENCE HKKLMF 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.333 175.328 0.008 0.000 0.993 9 H CA 0.000 56.053 56.048 0.009 0.000 1.023 9 H CB 0.000 29.766 29.762 0.007 0.000 1.292 10 K N 2.505 122.969 120.400 0.107 0.000 2.185 10 K HA 0.269 4.591 4.320 0.003 0.000 0.269 10 K C -0.374 176.253 176.600 0.045 0.000 0.987 10 K CA -0.662 55.666 56.287 0.067 0.000 0.865 10 K CB 1.356 33.886 32.500 0.048 0.000 1.090 10 K HN -0.037 nan 8.250 nan 0.000 0.450 11 K N 6.093 126.513 120.400 0.033 0.000 2.412 11 K HA 0.165 4.487 4.320 0.003 0.000 0.284 11 K C -0.750 175.856 176.600 0.010 0.000 1.046 11 K CA -0.124 56.174 56.287 0.018 0.000 0.999 11 K CB 0.055 32.560 32.500 0.009 0.000 0.941 11 K HN 0.629 nan 8.250 nan 0.000 0.474 12 L N 0.833 122.058 121.223 0.003 0.000 2.775 12 L HA 0.427 4.769 4.340 0.003 0.000 0.263 12 L C -1.110 175.737 176.870 -0.038 0.000 1.017 12 L CA -1.448 53.389 54.840 -0.004 0.000 0.891 12 L CB 1.342 43.421 42.059 0.034 0.000 1.482 12 L HN 0.387 nan 8.230 nan 0.000 0.410 13 M N 2.299 121.830 119.600 -0.114 0.000 2.207 13 M HA 0.283 4.765 4.480 0.003 0.000 0.311 13 M C 0.370 176.668 176.300 -0.003 0.000 1.127 13 M CA 0.044 55.154 55.300 -0.317 0.000 1.181 13 M CB -0.506 31.533 32.600 -0.936 0.000 1.409 13 M HN 0.700 nan 8.290 nan 0.000 0.461 14 F N 0.000 119.950 119.950 0.000 0.000 2.286 14 F HA 0.000 4.528 4.527 0.002 0.000 0.279 14 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 14 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 14 F HN 0.000 nan 8.300 nan 0.000 0.574