============================================================================= 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 15.640 6.785 0.164 -99.200 -91.000 HIS 9 0.900 10.882 14.426 -6.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A1 VAL 1 HA 0.06 0.01 0.17 -0.75 4.13 3.62 2ih6A1 VAL 1 HB 0.19 -0.11 -0.13 -0.04 2.12 2.03 2ih6A1 VAL 1 HG13 -0.30 -0.01 -0.11 -0.04 0.97 0.51 2ih6A1 VAL 1 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 2ih6A1 CYS 2 H 0.05 0.02 0.02 -0.55 8.50 8.04 2ih6A1 CYS 2 HA -0.02 0.23 0.63 -0.75 4.58 4.67 2ih6A1 CYS 2 HB2 -0.04 -0.01 -0.01 -0.04 2.97 2.87 2ih6A1 CYS 2 HB3 -0.06 0.06 -0.30 -0.04 2.97 2.63 2ih6A1 CYS 3 H -0.08 0.15 0.00 -0.55 8.50 8.03 2ih6A1 CYS 3 HA -0.12 0.22 0.30 -0.75 4.58 4.23 2ih6A1 CYS 3 HB2 -0.14 0.05 0.12 -0.04 2.97 2.96 2ih6A1 CYS 3 HB3 -0.06 -0.02 0.21 -0.04 2.97 3.06 2ih6A1 GLY 4 H 0.00 0.10 -0.07 -0.55 8.43 7.92 2ih6A1 GLY 4 HA2 0.02 0.05 0.21 -0.51 4.01 3.78 2ih6A1 GLY 4 HA3 0.02 0.16 0.76 -0.51 4.01 4.45 2ih6A1 TYR 5 H 0.08 0.21 0.14 -0.55 8.29 8.17 2ih6A1 TYR 5 HA -0.01 0.18 0.58 -0.75 4.56 4.56 2ih6A1 TYR 5 HB2 -0.01 0.20 -0.07 -0.04 3.06 3.15 2ih6A1 TYR 5 HB3 -0.01 -0.13 -0.22 -0.04 2.98 2.58 2ih6A1 TYR 5 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.02 2ih6A1 TYR 5 HE2 0.00 0.03 -0.00 -0.04 6.85 6.85 2ih6A1 PRO 6 HA -0.15 0.08 0.41 -0.51 4.44 4.27 2ih6A1 PRO 6 HB2 -0.30 0.06 0.05 -0.04 2.28 2.05 2ih6A1 PRO 6 HB3 -0.24 0.06 0.13 -0.04 2.02 1.93 2ih6A1 PRO 6 HG2 -1.77 -0.03 0.09 -0.04 2.03 0.27 2ih6A1 PRO 6 HG3 -0.57 0.09 0.09 -0.04 2.03 1.60 2ih6A1 PRO 6 HD2 -0.61 0.12 0.24 -0.04 3.68 3.40 2ih6A1 PRO 6 HD3 -0.28 0.16 0.17 -0.04 3.65 3.66 2ih6A1 LEU 7 H -0.24 0.04 -0.12 -0.55 8.37 7.51 2ih6A1 LEU 7 HA 0.03 0.11 0.46 -0.75 4.35 4.20 2ih6A1 LEU 7 HB2 0.34 -0.05 0.02 -0.04 1.64 1.91 2ih6A1 LEU 7 HB3 0.13 0.09 0.08 -0.04 1.64 1.90 2ih6A1 LEU 7 HG 0.06 0.04 0.02 -0.04 1.64 1.71 2ih6A1 LEU 7 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 2ih6A1 LEU 7 HD23 0.16 0.00 0.00 -0.04 0.89 1.01 2ih6A1 CYS 8 H 0.13 0.31 -0.29 -0.55 8.50 8.09 2ih6A1 CYS 8 HA 0.11 0.01 0.17 -0.75 4.58 4.12 2ih6A1 CYS 8 HB2 0.05 0.06 0.15 -0.04 2.97 3.19 2ih6A1 CYS 8 HB3 -0.03 0.19 -0.18 -0.04 2.97 2.90 2ih6A1 HIS 9 H 0.00 0.13 0.09 -0.55 8.41 8.09 2ih6A1 HIS 9 HA 0.02 0.14 0.33 -0.75 4.63 4.36 2ih6A1 HIS 9 HB2 0.01 -0.03 0.09 -0.04 3.26 3.29 2ih6A1 HIS 9 HB3 0.02 0.06 0.05 -0.04 3.20 3.28 2ih6A1 HIS 9 HD2 0.01 0.07 -0.28 -0.04 6.97 6.73 2ih6A1 HIS 9 HE1 0.00 -0.07 -0.09 -0.04 7.75 7.55 2ih6A1 CYS 11 H -0.02 0.08 0.00 -0.55 8.50 8.02 2ih6A1 CYS 11 HA -0.04 0.02 -0.16 -0.75 4.58 3.65 2ih6A1 CYS 11 HB2 -0.02 -0.03 0.09 -0.04 2.97 2.97 2ih6A1 CYS 11 HB3 -0.03 -0.03 0.07 -0.04 2.97 2.94