============================================================================= 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 16.103 6.951 -0.020 -99.200 -91.000 HIS 9 0.900 10.855 14.175 -6.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A14 VAL 1 HA 0.07 -0.01 0.17 -0.75 4.13 3.61 2ih6A14 VAL 1 HB 0.19 -0.11 -0.22 -0.04 2.12 1.93 2ih6A14 VAL 1 HG13 -0.24 -0.01 -0.18 -0.04 0.97 0.50 2ih6A14 VAL 1 HG23 0.11 0.01 -0.03 -0.04 0.95 1.00 2ih6A14 CYS 2 H -0.01 0.03 0.00 -0.55 8.50 7.98 2ih6A14 CYS 2 HA -0.08 0.19 0.69 -0.75 4.58 4.63 2ih6A14 CYS 2 HB2 -0.06 -0.02 -0.03 -0.04 2.97 2.82 2ih6A14 CYS 2 HB3 -0.07 0.07 -0.41 -0.04 2.97 2.52 2ih6A14 CYS 3 H -0.10 0.17 0.05 -0.55 8.50 8.07 2ih6A14 CYS 3 HA -0.14 0.28 0.53 -0.75 4.58 4.50 2ih6A14 CYS 3 HB2 -0.09 0.02 0.15 -0.04 2.97 3.02 2ih6A14 CYS 3 HB3 -0.05 -0.01 0.21 -0.04 2.97 3.07 2ih6A14 GLY 4 H -0.03 0.19 -0.12 -0.55 8.43 7.92 2ih6A14 GLY 4 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 2ih6A14 GLY 4 HA3 0.01 0.17 0.69 -0.51 4.01 4.37 2ih6A14 TYR 5 H 0.06 0.22 0.12 -0.55 8.29 8.15 2ih6A14 TYR 5 HA -0.01 0.12 0.38 -0.75 4.56 4.29 2ih6A14 TYR 5 HB2 -0.02 0.22 0.18 -0.04 3.06 3.41 2ih6A14 TYR 5 HB3 -0.02 -0.09 -0.32 -0.04 2.98 2.50 2ih6A14 TYR 5 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.01 2ih6A14 TYR 5 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 2ih6A14 PRO 6 HA -0.17 0.08 0.43 -0.51 4.44 4.27 2ih6A14 PRO 6 HB2 -0.32 0.07 0.03 -0.04 2.28 2.01 2ih6A14 PRO 6 HB3 -0.25 0.05 0.13 -0.04 2.02 1.91 2ih6A14 PRO 6 HG2 -1.87 -0.03 0.08 -0.04 2.03 0.18 2ih6A14 PRO 6 HG3 -0.57 0.08 0.09 -0.04 2.03 1.58 2ih6A14 PRO 6 HD2 -0.58 0.13 0.23 -0.04 3.68 3.41 2ih6A14 PRO 6 HD3 -0.29 0.15 0.16 -0.04 3.65 3.63 2ih6A14 LEU 7 H -0.30 0.04 -0.18 -0.55 8.37 7.39 2ih6A14 LEU 7 HA 0.03 0.13 0.55 -0.75 4.35 4.30 2ih6A14 LEU 7 HB2 0.34 -0.04 0.01 -0.04 1.64 1.90 2ih6A14 LEU 7 HB3 0.13 0.09 0.11 -0.04 1.64 1.93 2ih6A14 LEU 7 HG 0.05 0.03 0.01 -0.04 1.64 1.70 2ih6A14 LEU 7 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 2ih6A14 LEU 7 HD23 0.16 0.00 -0.00 -0.04 0.89 1.01 2ih6A14 CYS 8 H 0.09 0.33 -0.31 -0.55 8.50 8.07 2ih6A14 CYS 8 HA 0.07 0.01 0.31 -0.75 4.58 4.21 2ih6A14 CYS 8 HB2 0.04 0.01 0.13 -0.04 2.97 3.11 2ih6A14 CYS 8 HB3 -0.08 0.17 -0.17 -0.04 2.97 2.85 2ih6A14 HIS 9 H -0.23 0.22 0.19 -0.55 8.41 8.04 2ih6A14 HIS 9 HA 0.02 0.14 0.52 -0.75 4.63 4.56 2ih6A14 HIS 9 HB2 0.01 -0.03 0.10 -0.04 3.26 3.30 2ih6A14 HIS 9 HB3 0.02 0.04 0.07 -0.04 3.20 3.28 2ih6A14 HIS 9 HD2 0.02 0.11 -0.08 -0.04 6.97 6.98 2ih6A14 HIS 9 HE1 0.01 -0.07 -0.13 -0.04 7.75 7.51 2ih6A14 CYS 11 H -0.00 0.06 0.01 -0.55 8.50 8.02 2ih6A14 CYS 11 HA -0.02 0.03 -0.02 -0.75 4.58 3.82 2ih6A14 CYS 11 HB2 -0.00 -0.02 0.06 -0.04 2.97 2.97 2ih6A14 CYS 11 HB3 -0.01 -0.01 0.06 -0.04 2.97 2.97