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 3fqu_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLLGXPVRA 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 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 L N 1.346 122.569 121.223 -0.000 0.000 2.464 2 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 2 L C 0.980 177.850 176.870 -0.000 0.000 1.199 2 L CA -0.773 54.067 54.840 -0.000 0.000 0.818 2 L CB 0.728 42.787 42.059 -0.000 0.000 1.102 2 L HN 0.589 8.819 8.230 -0.000 0.000 0.473 3 L N 1.298 122.521 121.223 -0.000 0.000 2.506 3 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 3 L C 0.797 177.667 176.870 -0.000 0.000 1.228 3 L CA 0.611 55.451 54.840 -0.000 0.000 0.850 3 L CB 0.560 42.619 42.059 -0.000 0.000 1.110 3 L HN 0.601 8.831 8.230 -0.000 0.000 0.496 7 V N 2.929 122.843 119.914 -0.000 0.000 2.686 7 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 7 V C 0.983 177.077 176.094 -0.000 0.000 1.055 7 V CA -0.258 62.042 62.300 -0.000 0.000 1.050 7 V CB 0.682 32.505 31.823 -0.000 0.000 0.984 7 V HN 0.491 8.681 8.190 -0.000 0.000 0.482 8 R N 2.409 122.909 120.500 -0.000 0.000 2.641 8 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 8 R C 0.364 176.664 176.300 -0.000 0.000 1.074 8 R CA 0.458 56.558 56.100 -0.000 0.000 1.133 8 R CB 0.344 30.644 30.300 -0.000 0.000 1.029 8 R HN 0.936 9.206 8.270 -0.000 0.000 0.488 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486