============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 5 0.840 15.740 6.456 -0.862 -99.200 -91.000 HIS 9 0.900 10.346 15.062 -5.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A10 VAL 1 HA 0.03 -0.01 0.16 -0.75 4.13 3.56 2ih6A10 VAL 1 HB 0.13 -0.10 -0.23 -0.04 2.12 1.89 2ih6A10 VAL 1 HG13 -0.33 -0.01 -0.15 -0.04 0.97 0.44 2ih6A10 VAL 1 HG23 0.08 0.02 -0.05 -0.04 0.95 0.96 2ih6A10 CYS 2 H -0.05 0.06 -0.02 -0.55 8.50 7.94 2ih6A10 CYS 2 HA -0.09 0.21 0.69 -0.75 4.58 4.64 2ih6A10 CYS 2 HB2 -0.07 -0.08 0.06 -0.04 2.97 2.84 2ih6A10 CYS 2 HB3 -0.08 0.10 -0.37 -0.04 2.97 2.57 2ih6A10 CYS 3 H -0.11 0.04 0.10 -0.55 8.50 7.99 2ih6A10 CYS 3 HA -0.18 0.37 0.82 -0.75 4.58 4.84 2ih6A10 CYS 3 HB2 -0.05 -0.01 0.08 -0.04 2.97 2.94 2ih6A10 CYS 3 HB3 -0.04 -0.04 0.14 -0.04 2.97 2.99 2ih6A10 GLY 4 H -0.03 -0.01 0.02 -0.55 8.43 7.86 2ih6A10 GLY 4 HA2 0.00 0.21 0.62 -0.51 4.01 4.34 2ih6A10 GLY 4 HA3 0.01 0.00 0.31 -0.51 4.01 3.82 2ih6A10 TYR 5 H 0.06 0.39 -0.01 -0.55 8.29 8.18 2ih6A10 TYR 5 HA -0.02 0.13 0.43 -0.75 4.56 4.34 2ih6A10 TYR 5 HB2 -0.02 0.18 0.08 -0.04 3.06 3.26 2ih6A10 TYR 5 HB3 -0.03 -0.12 -0.25 -0.04 2.98 2.54 2ih6A10 TYR 5 HD2 -0.01 -0.02 -0.08 -0.04 7.15 6.99 2ih6A10 TYR 5 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.82 2ih6A10 PRO 6 HA -0.16 0.08 0.41 -0.51 4.44 4.26 2ih6A10 PRO 6 HB2 -0.31 0.06 0.03 -0.04 2.28 2.02 2ih6A10 PRO 6 HB3 -0.25 0.05 0.13 -0.04 2.02 1.91 2ih6A10 PRO 6 HG2 -1.84 -0.03 0.08 -0.04 2.03 0.20 2ih6A10 PRO 6 HG3 -0.59 0.07 0.08 -0.04 2.03 1.56 2ih6A10 PRO 6 HD2 -0.64 0.11 0.22 -0.04 3.68 3.34 2ih6A10 PRO 6 HD3 -0.29 0.15 0.15 -0.04 3.65 3.62 2ih6A10 LEU 7 H -0.18 0.04 -0.17 -0.55 8.37 7.52 2ih6A10 LEU 7 HA 0.03 0.12 0.51 -0.75 4.35 4.26 2ih6A10 LEU 7 HB2 0.33 -0.05 0.02 -0.04 1.64 1.89 2ih6A10 LEU 7 HB3 0.12 0.08 0.11 -0.04 1.64 1.91 2ih6A10 LEU 7 HG 0.05 0.04 0.01 -0.04 1.64 1.70 2ih6A10 LEU 7 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 2ih6A10 LEU 7 HD23 0.14 -0.00 -0.00 -0.04 0.89 0.99 2ih6A10 CYS 8 H 0.09 0.32 -0.36 -0.55 8.50 8.01 2ih6A10 CYS 8 HA 0.03 -0.04 0.29 -0.75 4.58 4.09 2ih6A10 CYS 8 HB2 0.02 0.14 -0.08 -0.04 2.97 3.01 2ih6A10 CYS 8 HB3 -0.12 0.19 -0.48 -0.04 2.97 2.52 2ih6A10 HIS 9 H -0.24 0.17 0.14 -0.55 8.41 7.92 2ih6A10 HIS 9 HA 0.02 0.10 0.43 -0.75 4.63 4.42 2ih6A10 HIS 9 HB2 0.01 -0.04 0.09 -0.04 3.26 3.29 2ih6A10 HIS 9 HB3 0.02 0.03 0.08 -0.04 3.20 3.28 2ih6A10 HIS 9 HD2 0.01 0.08 -0.16 -0.04 6.97 6.86 2ih6A10 HIS 9 HE1 0.01 -0.11 -0.17 -0.04 7.75 7.43 2ih6A10 CYS 11 H 0.01 0.11 0.03 -0.55 8.50 8.10 2ih6A10 CYS 11 HA 0.01 -0.01 -0.07 -0.75 4.58 3.76 2ih6A10 CYS 11 HB2 0.01 -0.02 0.08 -0.04 2.97 3.00 2ih6A10 CYS 11 HB3 0.00 -0.05 0.05 -0.04 2.97 2.93