============================================================================= 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 16.218 6.590 -0.736 -99.200 -91.000 HIS 9 0.900 10.320 14.839 -6.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A12 VAL 1 HA 0.06 -0.00 0.16 -0.75 4.13 3.59 2ih6A12 VAL 1 HB 0.19 -0.10 -0.14 -0.04 2.12 2.03 2ih6A12 VAL 1 HG13 -0.27 -0.01 -0.14 -0.04 0.97 0.51 2ih6A12 VAL 1 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 2ih6A12 CYS 2 H 0.01 0.06 -0.05 -0.55 8.50 7.97 2ih6A12 CYS 2 HA -0.06 0.21 0.68 -0.75 4.58 4.66 2ih6A12 CYS 2 HB2 -0.06 -0.08 0.07 -0.04 2.97 2.87 2ih6A12 CYS 2 HB3 -0.06 0.10 -0.36 -0.04 2.97 2.61 2ih6A12 CYS 3 H -0.10 0.04 0.12 -0.55 8.50 8.00 2ih6A12 CYS 3 HA -0.20 0.44 0.88 -0.75 4.58 4.95 2ih6A12 CYS 3 HB2 -0.08 -0.01 0.10 -0.04 2.97 2.94 2ih6A12 CYS 3 HB3 -0.05 -0.05 0.16 -0.04 2.97 2.98 2ih6A12 GLY 4 H -0.02 -0.01 0.04 -0.55 8.43 7.89 2ih6A12 GLY 4 HA2 0.01 0.22 0.57 -0.51 4.01 4.29 2ih6A12 GLY 4 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 2ih6A12 TYR 5 H 0.07 0.40 0.01 -0.55 8.29 8.22 2ih6A12 TYR 5 HA -0.02 0.13 0.44 -0.75 4.56 4.37 2ih6A12 TYR 5 HB2 -0.02 0.19 0.07 -0.04 3.06 3.26 2ih6A12 TYR 5 HB3 -0.02 -0.12 -0.24 -0.04 2.98 2.55 2ih6A12 TYR 5 HD2 -0.01 -0.02 -0.04 -0.04 7.15 7.04 2ih6A12 TYR 5 HE2 0.00 0.03 0.00 -0.04 6.85 6.84 2ih6A12 PRO 6 HA -0.16 0.09 0.42 -0.51 4.44 4.28 2ih6A12 PRO 6 HB2 -0.32 0.06 0.02 -0.04 2.28 2.00 2ih6A12 PRO 6 HB3 -0.24 0.05 0.12 -0.04 2.02 1.91 2ih6A12 PRO 6 HG2 -1.82 -0.03 0.09 -0.04 2.03 0.23 2ih6A12 PRO 6 HG3 -0.57 0.07 0.09 -0.04 2.03 1.58 2ih6A12 PRO 6 HD2 -0.60 0.11 0.23 -0.04 3.68 3.38 2ih6A12 PRO 6 HD3 -0.28 0.15 0.15 -0.04 3.65 3.62 2ih6A12 LEU 7 H -0.24 0.03 -0.15 -0.55 8.37 7.46 2ih6A12 LEU 7 HA 0.03 0.10 0.53 -0.75 4.35 4.26 2ih6A12 LEU 7 HB2 0.35 -0.07 0.01 -0.04 1.64 1.89 2ih6A12 LEU 7 HB3 0.14 0.11 0.03 -0.04 1.64 1.88 2ih6A12 LEU 7 HG 0.06 0.04 0.02 -0.04 1.64 1.72 2ih6A12 LEU 7 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 2ih6A12 LEU 7 HD23 0.15 -0.00 -0.00 -0.04 0.89 1.00 2ih6A12 CYS 8 H 0.10 0.24 -0.37 -0.55 8.50 7.92 2ih6A12 CYS 8 HA 0.06 -0.03 0.14 -0.75 4.58 3.99 2ih6A12 CYS 8 HB2 0.03 0.13 -0.10 -0.04 2.97 2.99 2ih6A12 CYS 8 HB3 -0.08 0.13 -0.57 -0.04 2.97 2.41 2ih6A12 HIS 9 H -0.27 0.35 0.16 -0.55 8.41 8.10 2ih6A12 HIS 9 HA 0.02 0.14 0.56 -0.75 4.63 4.59 2ih6A12 HIS 9 HB2 0.01 -0.04 0.10 -0.04 3.26 3.29 2ih6A12 HIS 9 HB3 0.02 0.03 0.06 -0.04 3.20 3.27 2ih6A12 HIS 9 HD2 0.02 0.05 -0.12 -0.04 6.97 6.87 2ih6A12 HIS 9 HE1 0.01 -0.09 -0.11 -0.04 7.75 7.51 2ih6A12 CYS 11 H 0.00 0.12 0.02 -0.55 8.50 8.10 2ih6A12 CYS 11 HA -0.02 -0.01 -0.01 -0.75 4.58 3.78 2ih6A12 CYS 11 HB2 -0.00 -0.01 0.07 -0.04 2.97 2.98 2ih6A12 CYS 11 HB3 -0.01 -0.05 0.06 -0.04 2.97 2.93