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 1ptu_1_B DATA FIRST_RESID 401 DATA SEQUENCE DADEXL 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 401 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 401 D C 0.000 176.300 176.300 -0.000 0.000 2.045 401 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 401 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 402 A N 1.098 123.918 122.820 -0.000 0.000 1.556 402 A HA -0.478 3.842 4.320 -0.000 0.000 0.339 402 A C 1.693 179.277 177.584 -0.000 0.000 4.060 402 A CA 3.409 55.446 52.037 -0.000 0.000 0.956 402 A CB -1.841 17.159 19.000 -0.000 0.000 0.730 402 A HN 0.609 8.759 8.150 -0.000 0.000 0.531 403 D N 0.485 120.885 120.400 -0.000 0.000 2.360 403 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 403 D C 1.142 177.442 176.300 -0.000 0.000 1.025 403 D CA 1.738 55.739 54.000 -0.000 0.000 0.903 403 D CB -0.252 40.548 40.800 -0.000 0.000 0.900 403 D HN 0.941 9.311 8.370 -0.000 0.000 0.452 406 L N 0.000 121.223 121.223 -0.000 0.000 2.949 406 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 406 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 406 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 406 L HN 0.000 8.230 8.230 -0.000 0.000 0.502