============================================================================= 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 15.202 6.758 -0.065 -99.200 -91.000 HIS 9 0.900 10.548 15.180 -5.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A9 VAL 1 HA 0.03 -0.01 0.16 -0.75 4.13 3.56 2ih6A9 VAL 1 HB 0.11 -0.10 -0.21 -0.04 2.12 1.88 2ih6A9 VAL 1 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.48 2ih6A9 VAL 1 HG23 0.10 0.02 -0.05 -0.04 0.95 0.97 2ih6A9 CYS 2 H -0.10 0.08 0.01 -0.55 8.50 7.95 2ih6A9 CYS 2 HA -0.15 0.18 0.66 -0.75 4.58 4.52 2ih6A9 CYS 2 HB2 -0.12 -0.09 0.09 -0.04 2.97 2.81 2ih6A9 CYS 2 HB3 -0.15 0.12 -0.35 -0.04 2.97 2.55 2ih6A9 CYS 3 H -0.15 0.09 0.10 -0.55 8.50 7.99 2ih6A9 CYS 3 HA -0.23 0.30 0.84 -0.75 4.58 4.73 2ih6A9 CYS 3 HB2 -0.05 -0.00 0.08 -0.04 2.97 2.95 2ih6A9 CYS 3 HB3 -0.05 -0.04 0.15 -0.04 2.97 2.99 2ih6A9 GLY 4 H -0.04 0.03 0.01 -0.55 8.43 7.88 2ih6A9 GLY 4 HA2 0.01 0.22 0.67 -0.51 4.01 4.39 2ih6A9 GLY 4 HA3 0.01 0.00 0.28 -0.51 4.01 3.80 2ih6A9 TYR 5 H 0.07 0.37 0.06 -0.55 8.29 8.24 2ih6A9 TYR 5 HA -0.02 0.13 0.50 -0.75 4.56 4.42 2ih6A9 TYR 5 HB2 -0.03 0.20 -0.07 -0.04 3.06 3.12 2ih6A9 TYR 5 HB3 -0.04 -0.12 -0.29 -0.04 2.98 2.49 2ih6A9 TYR 5 HD2 -0.02 -0.03 -0.05 -0.04 7.15 7.01 2ih6A9 TYR 5 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 2ih6A9 PRO 6 HA -0.13 0.08 0.41 -0.51 4.44 4.29 2ih6A9 PRO 6 HB2 -0.28 0.07 0.00 -0.04 2.28 2.03 2ih6A9 PRO 6 HB3 -0.23 0.05 0.12 -0.04 2.02 1.92 2ih6A9 PRO 6 HG2 -1.62 -0.04 0.07 -0.04 2.03 0.40 2ih6A9 PRO 6 HG3 -0.61 0.08 0.08 -0.04 2.03 1.54 2ih6A9 PRO 6 HD2 -0.60 0.11 0.23 -0.04 3.68 3.38 2ih6A9 PRO 6 HD3 -0.27 0.15 0.16 -0.04 3.65 3.65 2ih6A9 LEU 7 H -0.15 0.02 -0.20 -0.55 8.37 7.49 2ih6A9 LEU 7 HA 0.03 0.13 0.58 -0.75 4.35 4.34 2ih6A9 LEU 7 HB2 0.32 -0.07 -0.01 -0.04 1.64 1.84 2ih6A9 LEU 7 HB3 0.12 0.08 0.03 -0.04 1.64 1.83 2ih6A9 LEU 7 HG 0.04 0.04 0.00 -0.04 1.64 1.69 2ih6A9 LEU 7 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 2ih6A9 LEU 7 HD23 0.14 0.00 -0.01 -0.04 0.89 0.97 2ih6A9 CYS 8 H 0.13 0.22 -0.26 -0.55 8.50 8.03 2ih6A9 CYS 8 HA 0.03 0.00 0.15 -0.75 4.58 4.01 2ih6A9 CYS 8 HB2 0.05 0.08 -0.09 -0.04 2.97 2.96 2ih6A9 CYS 8 HB3 -0.12 0.19 -0.41 -0.04 2.97 2.60 2ih6A9 HIS 9 H -0.28 0.42 0.19 -0.55 8.41 8.20 2ih6A9 HIS 9 HA 0.02 0.16 0.56 -0.75 4.63 4.61 2ih6A9 HIS 9 HB2 0.01 -0.04 0.10 -0.04 3.26 3.29 2ih6A9 HIS 9 HB3 0.02 0.04 0.04 -0.04 3.20 3.26 2ih6A9 HIS 9 HD2 0.01 0.06 -0.14 -0.04 6.97 6.85 2ih6A9 HIS 9 HE1 0.00 -0.10 -0.17 -0.04 7.75 7.43 2ih6A9 CYS 11 H 0.04 0.12 0.03 -0.55 8.50 8.13 2ih6A9 CYS 11 HA 0.08 -0.00 -0.19 -0.75 4.58 3.71 2ih6A9 CYS 11 HB2 0.02 -0.02 0.09 -0.04 2.97 3.02 2ih6A9 CYS 11 HB3 0.02 -0.06 0.05 -0.04 2.97 2.94