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 2duj_1_P DATA FIRST_RESID 1 DATA SEQUENCE LLFND 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.867 176.870 -0.004 0.000 1.165 1 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1 L CB 0.000 42.072 42.059 0.022 0.000 0.961 2 L N 4.389 125.586 121.223 -0.044 0.000 2.354 2 L HA 0.721 5.062 4.340 0.002 0.000 0.264 2 L C -1.060 175.777 176.870 -0.056 0.000 1.008 2 L CA -0.605 54.204 54.840 -0.051 0.000 0.819 2 L CB 2.223 44.224 42.059 -0.097 0.000 1.339 2 L HN 0.406 nan 8.230 nan 0.000 0.420 3 F N 0.917 120.867 119.950 -0.000 0.000 3.598 3 F HA 0.020 4.547 4.527 -0.000 0.000 0.487 3 F C -0.247 175.553 175.800 -0.000 0.000 0.739 3 F CA -1.283 56.718 58.000 -0.000 0.000 1.522 3 F CB -0.226 38.774 39.000 -0.000 0.000 2.885 3 F HN 0.540 nan 8.300 nan 0.000 0.693 4 N N 0.220 119.013 118.700 0.155 0.000 2.207 4 N HA 0.156 4.897 4.740 0.002 0.000 0.220 4 N C 0.008 175.553 175.510 0.058 0.000 1.303 4 N CA 0.106 53.202 53.050 0.077 0.000 0.875 4 N CB 0.474 38.987 38.487 0.042 0.000 1.094 4 N HN 0.342 nan 8.380 nan 0.000 0.435 5 D N 0.000 120.421 120.400 0.035 0.000 0.000 5 D HA 0.000 4.641 4.640 0.002 0.000 0.000 5 D CA 0.000 54.013 54.000 0.022 0.000 0.000 5 D CB 0.000 40.807 40.800 0.012 0.000 0.000 5 D HN 0.000 nan 8.370 nan 0.000 0.000