============================================================================= 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 16.325 7.240 0.158 -99.200 -91.000 HIS 9 0.900 10.075 14.328 -6.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A13 VAL 1 HA 0.09 -0.01 0.16 -0.75 4.13 3.61 2ih6A13 VAL 1 HB 0.19 -0.11 -0.27 -0.04 2.12 1.90 2ih6A13 VAL 1 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.67 2ih6A13 VAL 1 HG23 0.14 0.02 -0.06 -0.04 0.95 1.01 2ih6A13 CYS 2 H 0.04 0.01 -0.02 -0.55 8.50 7.98 2ih6A13 CYS 2 HA -0.10 0.20 0.63 -0.75 4.58 4.55 2ih6A13 CYS 2 HB2 -0.07 -0.02 0.05 -0.04 2.97 2.89 2ih6A13 CYS 2 HB3 -0.07 0.04 -0.27 -0.04 2.97 2.63 2ih6A13 CYS 3 H -0.11 0.18 0.08 -0.55 8.50 8.11 2ih6A13 CYS 3 HA -0.13 0.29 0.52 -0.75 4.58 4.51 2ih6A13 CYS 3 HB2 -0.12 0.03 0.13 -0.04 2.97 2.97 2ih6A13 CYS 3 HB3 -0.07 -0.03 0.18 -0.04 2.97 3.02 2ih6A13 GLY 4 H -0.01 0.21 -0.05 -0.55 8.43 8.03 2ih6A13 GLY 4 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 2ih6A13 GLY 4 HA3 0.02 0.14 0.54 -0.51 4.01 4.20 2ih6A13 TYR 5 H 0.07 0.22 0.10 -0.55 8.29 8.14 2ih6A13 TYR 5 HA -0.01 0.12 0.47 -0.75 4.56 4.39 2ih6A13 TYR 5 HB2 -0.01 0.26 0.01 -0.04 3.06 3.28 2ih6A13 TYR 5 HB3 -0.02 -0.11 -0.37 -0.04 2.98 2.44 2ih6A13 TYR 5 HD2 -0.00 -0.02 -0.06 -0.04 7.15 7.02 2ih6A13 TYR 5 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 2ih6A13 PRO 6 HA -0.15 0.08 0.43 -0.51 4.44 4.29 2ih6A13 PRO 6 HB2 -0.30 0.07 0.05 -0.04 2.28 2.06 2ih6A13 PRO 6 HB3 -0.24 0.05 0.14 -0.04 2.02 1.93 2ih6A13 PRO 6 HG2 -1.74 -0.06 0.09 -0.04 2.03 0.29 2ih6A13 PRO 6 HG3 -0.57 0.09 0.09 -0.04 2.03 1.60 2ih6A13 PRO 6 HD2 -0.54 0.13 0.23 -0.04 3.68 3.45 2ih6A13 PRO 6 HD3 -0.26 0.15 0.17 -0.04 3.65 3.66 2ih6A13 LEU 7 H -0.39 0.05 -0.11 -0.55 8.37 7.38 2ih6A13 LEU 7 HA 0.02 0.11 0.48 -0.75 4.35 4.20 2ih6A13 LEU 7 HB2 0.31 -0.05 -0.01 -0.04 1.64 1.85 2ih6A13 LEU 7 HB3 0.12 0.09 0.08 -0.04 1.64 1.88 2ih6A13 LEU 7 HG 0.03 0.04 0.01 -0.04 1.64 1.67 2ih6A13 LEU 7 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.75 2ih6A13 LEU 7 HD23 0.14 0.00 -0.00 -0.04 0.89 0.99 2ih6A13 CYS 8 H 0.13 0.18 -0.44 -0.55 8.50 7.82 2ih6A13 CYS 8 HA 0.12 0.03 0.32 -0.75 4.58 4.29 2ih6A13 CYS 8 HB2 0.10 0.04 0.02 -0.04 2.97 3.09 2ih6A13 CYS 8 HB3 -0.02 0.12 -0.32 -0.04 2.97 2.71 2ih6A13 HIS 9 H -0.07 0.27 0.11 -0.55 8.41 8.17 2ih6A13 HIS 9 HA 0.02 0.16 0.52 -0.75 4.63 4.57 2ih6A13 HIS 9 HB2 0.01 -0.04 0.08 -0.04 3.26 3.28 2ih6A13 HIS 9 HB3 0.02 0.06 0.02 -0.04 3.20 3.26 2ih6A13 HIS 9 HD2 0.02 0.11 -0.25 -0.04 6.97 6.80 2ih6A13 HIS 9 HE1 0.01 -0.08 -0.08 -0.04 7.75 7.56 2ih6A13 CYS 11 H 0.00 0.07 0.01 -0.55 8.50 8.04 2ih6A13 CYS 11 HA -0.04 0.03 -0.07 -0.75 4.58 3.76 2ih6A13 CYS 11 HB2 -0.01 -0.02 0.07 -0.04 2.97 2.97 2ih6A13 CYS 11 HB3 -0.02 -0.02 0.07 -0.04 2.97 2.96