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 2ifw_1_D DATA FIRST_RESID 502 DATA SEQUENCE FKFXL 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 0.000 175.882 175.800 0.136 0.000 0.967 502 F CA 0.000 58.056 58.000 0.094 0.000 1.383 502 F CB 0.000 39.096 39.000 0.160 0.000 1.145 503 K N 3.118 123.588 120.400 0.118 0.000 2.297 503 K HA 0.622 4.943 4.320 0.001 0.000 0.286 503 K C -1.105 175.466 176.600 -0.049 0.000 1.053 503 K CA -0.116 56.224 56.287 0.089 0.000 0.940 503 K CB 0.907 33.414 32.500 0.011 0.000 1.019 503 K HN 0.321 nan 8.250 nan 0.000 0.475 506 L N 0.000 121.265 121.223 0.070 0.000 0.000 506 L HA 0.000 4.340 4.340 0.001 0.000 0.000 506 L CA 0.000 54.867 54.840 0.044 0.000 0.000 506 L CB 0.000 42.080 42.059 0.035 0.000 0.000 506 L HN 0.000 nan 8.230 nan 0.000 0.000