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 2ifr_1_B DATA FIRST_RESID 502 DATA SEQUENCE FKFXAL 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 502 F HA 0.000 nan 4.527 nan 0.000 0.279 502 F C 0.000 175.828 175.800 0.047 0.000 0.967 502 F CA 0.000 58.011 58.000 0.018 0.000 1.383 502 F CB 0.000 39.003 39.000 0.005 0.000 1.145 503 K N 2.123 122.693 120.400 0.284 0.000 2.248 503 K HA 0.422 4.742 4.320 -0.000 0.000 0.281 503 K C -1.192 175.645 176.600 0.394 0.000 1.054 503 K CA -0.512 55.896 56.287 0.202 0.000 0.903 503 K CB 1.081 33.671 32.500 0.150 0.000 1.077 503 K HN 0.479 nan 8.250 nan 0.000 0.474 507 L N 0.000 121.065 121.223 -0.264 0.000 2.949 507 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 507 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 507 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 507 L HN 0.000 nan 8.230 nan 0.000 0.502