============================================================================= 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 16.857 7.240 0.083 -99.200 -91.000 HIS 9 0.900 10.562 13.931 -6.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A16 VAL 1 HA 0.07 0.00 0.17 -0.75 4.13 3.63 2ih6A16 VAL 1 HB 0.20 -0.11 -0.19 -0.04 2.12 1.97 2ih6A16 VAL 1 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 2ih6A16 VAL 1 HG23 0.13 0.02 -0.04 -0.04 0.95 1.01 2ih6A16 CYS 2 H 0.07 0.01 0.05 -0.55 8.50 8.08 2ih6A16 CYS 2 HA -0.02 0.20 0.70 -0.75 4.58 4.71 2ih6A16 CYS 2 HB2 -0.04 -0.03 0.03 -0.04 2.97 2.89 2ih6A16 CYS 2 HB3 -0.05 0.09 -0.36 -0.04 2.97 2.61 2ih6A16 CYS 3 H -0.06 0.15 0.00 -0.55 8.50 8.04 2ih6A16 CYS 3 HA -0.12 0.28 0.55 -0.75 4.58 4.53 2ih6A16 CYS 3 HB2 -0.13 0.06 0.06 -0.04 2.97 2.91 2ih6A16 CYS 3 HB3 -0.06 -0.02 0.16 -0.04 2.97 3.01 2ih6A16 GLY 4 H 0.00 0.11 -0.14 -0.55 8.43 7.86 2ih6A16 GLY 4 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 2ih6A16 GLY 4 HA3 0.02 0.15 0.72 -0.51 4.01 4.38 2ih6A16 TYR 5 H 0.08 0.25 0.13 -0.55 8.29 8.19 2ih6A16 TYR 5 HA -0.01 0.14 0.45 -0.75 4.56 4.39 2ih6A16 TYR 5 HB2 -0.01 0.23 0.11 -0.04 3.06 3.35 2ih6A16 TYR 5 HB3 -0.01 -0.12 -0.26 -0.04 2.98 2.55 2ih6A16 TYR 5 HD2 0.00 -0.03 -0.04 -0.04 7.15 7.05 2ih6A16 TYR 5 HE2 0.01 0.04 -0.00 -0.04 6.85 6.85 2ih6A16 PRO 6 HA -0.16 0.08 0.41 -0.51 4.44 4.27 2ih6A16 PRO 6 HB2 -0.32 0.07 0.02 -0.04 2.28 2.01 2ih6A16 PRO 6 HB3 -0.24 0.05 0.13 -0.04 2.02 1.91 2ih6A16 PRO 6 HG2 -1.87 -0.04 0.09 -0.04 2.03 0.17 2ih6A16 PRO 6 HG3 -0.57 0.08 0.09 -0.04 2.03 1.59 2ih6A16 PRO 6 HD2 -0.51 0.13 0.24 -0.04 3.68 3.49 2ih6A16 PRO 6 HD3 -0.26 0.15 0.16 -0.04 3.65 3.66 2ih6A16 LEU 7 H -0.33 0.04 -0.14 -0.55 8.37 7.40 2ih6A16 LEU 7 HA 0.02 0.12 0.56 -0.75 4.35 4.30 2ih6A16 LEU 7 HB2 0.33 -0.05 0.01 -0.04 1.64 1.89 2ih6A16 LEU 7 HB3 0.13 0.08 0.07 -0.04 1.64 1.87 2ih6A16 LEU 7 HG 0.05 0.04 0.02 -0.04 1.64 1.70 2ih6A16 LEU 7 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 2ih6A16 LEU 7 HD23 0.15 0.00 -0.00 -0.04 0.89 1.00 2ih6A16 CYS 8 H 0.13 0.29 -0.32 -0.55 8.50 8.05 2ih6A16 CYS 8 HA 0.13 -0.03 0.32 -0.75 4.58 4.25 2ih6A16 CYS 8 HB2 0.07 0.07 0.13 -0.04 2.97 3.21 2ih6A16 CYS 8 HB3 -0.01 0.15 -0.24 -0.04 2.97 2.83 2ih6A16 HIS 9 H 0.07 0.12 0.16 -0.55 8.41 8.21 2ih6A16 HIS 9 HA 0.02 0.14 0.39 -0.75 4.63 4.42 2ih6A16 HIS 9 HB2 0.01 -0.03 0.10 -0.04 3.26 3.30 2ih6A16 HIS 9 HB3 0.02 0.06 0.08 -0.04 3.20 3.32 2ih6A16 HIS 9 HD2 0.02 0.08 -0.09 -0.04 6.97 6.93 2ih6A16 HIS 9 HE1 0.01 -0.06 -0.08 -0.04 7.75 7.57 2ih6A16 CYS 11 H -0.03 0.09 0.00 -0.55 8.50 8.01 2ih6A16 CYS 11 HA -0.06 0.03 -0.10 -0.75 4.58 3.70 2ih6A16 CYS 11 HB2 -0.02 -0.03 0.07 -0.04 2.97 2.95 2ih6A16 CYS 11 HB3 -0.03 -0.02 0.07 -0.04 2.97 2.94