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 1oby_1_P DATA FIRST_RESID 2 DATA SEQUENCE NEFYA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.494 175.510 -0.026 0.000 1.280 2 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 2 N CB 0.000 38.507 38.487 0.034 0.000 1.341 3 E N -0.179 119.988 120.200 -0.055 0.000 2.314 3 E HA 0.564 4.918 4.350 0.005 0.000 0.262 3 E C -0.639 175.930 176.600 -0.051 0.000 1.093 3 E CA 0.035 56.474 56.400 0.066 0.000 0.908 3 E CB 1.165 30.898 29.700 0.055 0.000 1.091 3 E HN 0.086 nan 8.360 nan 0.000 0.425 4 F N 0.888 120.873 119.950 0.059 0.000 2.551 4 F HA 0.309 4.839 4.527 0.004 0.000 0.316 4 F C -0.870 175.013 175.800 0.137 0.000 1.089 4 F CA -1.095 56.951 58.000 0.077 0.000 0.915 4 F CB 1.222 40.248 39.000 0.043 0.000 1.186 4 F HN 0.350 nan 8.300 nan 0.000 0.456 5 Y N 2.976 123.363 120.300 0.145 0.000 2.328 5 Y HA 0.779 5.330 4.550 0.002 0.000 0.337 5 Y C -0.669 175.286 175.900 0.092 0.000 1.008 5 Y CA -1.260 56.892 58.100 0.087 0.000 1.129 5 Y CB 0.673 39.156 38.460 0.038 0.000 1.185 5 Y HN 0.698 nan 8.280 nan 0.000 0.476 6 A N 0.000 122.671 122.820 -0.248 0.000 0.000 6 A HA 0.000 4.323 4.320 0.005 0.000 0.000 6 A CA 0.000 51.850 52.037 -0.312 0.000 0.000 6 A CB 0.000 18.944 19.000 -0.093 0.000 0.000 6 A HN 0.000 nan 8.150 nan 0.000 0.000