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 1b0r_1_C DATA FIRST_RESID 701 DATA SEQUENCE GILXXVFT 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 701 G HA2 0.000 nan 3.960 nan 0.000 0.244 701 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 701 G C 0.000 174.905 174.900 0.008 0.000 0.946 701 G CA 0.000 45.104 45.100 0.006 0.000 0.502 702 I N 0.006 120.581 120.570 0.008 0.000 3.521 702 I HA 0.690 4.860 4.170 0.000 0.000 0.223 702 I C 0.503 176.629 176.117 0.015 0.000 1.379 702 I CA -0.759 60.547 61.300 0.011 0.000 0.721 702 I CB -0.001 38.004 38.000 0.008 0.000 1.787 702 I HN 0.279 nan 8.210 nan 0.000 0.883 707 F N 2.223 122.173 119.950 -0.000 0.000 2.379 707 F HA 0.743 5.270 4.527 -0.000 0.000 0.332 707 F C 1.580 177.380 175.800 -0.000 0.000 1.096 707 F CA 0.378 58.378 58.000 -0.000 0.000 1.105 707 F CB 1.676 40.676 39.000 -0.000 0.000 1.189 707 F HN 0.958 nan 8.300 nan 0.000 0.515 708 T N 0.000 114.625 114.554 0.119 0.000 3.816 708 T HA 0.000 4.350 4.350 0.000 0.000 0.228 708 T CA 0.000 62.144 62.100 0.073 0.000 1.349 708 T CB 0.000 68.891 68.868 0.038 0.000 0.612 708 T HN 0.000 nan 8.240 nan 0.000 0.658