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 3cvl_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELAKL 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 3 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 3 E C 0.000 176.600 176.600 -0.000 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 L N 1.932 123.155 121.223 -0.000 0.000 2.275 4 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 4 L C 0.121 176.991 176.870 -0.000 0.000 1.046 4 L CA -0.422 54.418 54.840 -0.000 0.000 0.805 4 L CB 1.382 43.441 42.059 -0.000 0.000 1.193 4 L HN 0.585 8.815 8.230 -0.000 0.000 0.426 5 A N 4.408 127.228 122.820 -0.000 0.000 2.322 5 A HA 0.584 4.904 4.320 -0.000 0.000 0.269 5 A C -0.412 177.172 177.584 -0.000 0.000 1.094 5 A CA -0.603 51.434 52.037 -0.000 0.000 0.807 5 A CB 0.500 19.500 19.000 -0.000 0.000 1.047 5 A HN 0.563 8.713 8.150 -0.000 0.000 0.487 6 K N 2.032 122.432 120.400 -0.000 0.000 2.274 6 K HA 0.449 4.769 4.320 -0.000 0.000 0.262 6 K C -0.563 176.037 176.600 -0.000 0.000 0.961 6 K CA -0.236 56.051 56.287 -0.000 0.000 0.833 6 K CB 1.540 34.040 32.500 -0.000 0.000 1.102 6 K HN 0.635 8.885 8.250 -0.000 0.000 0.436 7 L N 0.000 121.223 121.223 -0.000 0.000 0.000 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 7 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 7 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 7 L HN 0.000 8.230 8.230 -0.000 0.000 0.000