============================================================================= 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 15.771 6.474 -0.814 -99.200 -91.000 HIS 9 0.900 10.458 14.918 -6.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A11 VAL 1 HA 0.05 -0.01 0.16 -0.75 4.13 3.58 2ih6A11 VAL 1 HB 0.15 -0.10 -0.21 -0.04 2.12 1.92 2ih6A11 VAL 1 HG13 -0.30 -0.01 -0.18 -0.04 0.97 0.43 2ih6A11 VAL 1 HG23 0.10 0.02 -0.04 -0.04 0.95 0.98 2ih6A11 CYS 2 H -0.05 0.08 -0.04 -0.55 8.50 7.95 2ih6A11 CYS 2 HA -0.17 0.19 0.66 -0.75 4.58 4.51 2ih6A11 CYS 2 HB2 -0.09 -0.09 0.07 -0.04 2.97 2.82 2ih6A11 CYS 2 HB3 -0.10 0.12 -0.39 -0.04 2.97 2.56 2ih6A11 CYS 3 H -0.12 0.03 0.09 -0.55 8.50 7.95 2ih6A11 CYS 3 HA -0.16 0.42 0.80 -0.75 4.58 4.88 2ih6A11 CYS 3 HB2 -0.08 -0.01 0.08 -0.04 2.97 2.92 2ih6A11 CYS 3 HB3 -0.06 -0.05 0.17 -0.04 2.97 2.99 2ih6A11 GLY 4 H -0.03 0.01 0.06 -0.55 8.43 7.93 2ih6A11 GLY 4 HA2 0.01 0.18 0.47 -0.51 4.01 4.16 2ih6A11 GLY 4 HA3 0.01 0.00 0.34 -0.51 4.01 3.86 2ih6A11 TYR 5 H 0.07 0.43 0.08 -0.55 8.29 8.32 2ih6A11 TYR 5 HA -0.02 0.13 0.46 -0.75 4.56 4.38 2ih6A11 TYR 5 HB2 -0.02 0.19 -0.00 -0.04 3.06 3.19 2ih6A11 TYR 5 HB3 -0.03 -0.11 -0.27 -0.04 2.98 2.53 2ih6A11 TYR 5 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 2ih6A11 TYR 5 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 2ih6A11 PRO 6 HA -0.14 0.08 0.42 -0.51 4.44 4.29 2ih6A11 PRO 6 HB2 -0.30 0.06 -0.01 -0.04 2.28 1.99 2ih6A11 PRO 6 HB3 -0.24 0.04 0.12 -0.04 2.02 1.90 2ih6A11 PRO 6 HG2 -1.76 -0.03 0.08 -0.04 2.03 0.27 2ih6A11 PRO 6 HG3 -0.58 0.07 0.08 -0.04 2.03 1.56 2ih6A11 PRO 6 HD2 -0.59 0.11 0.23 -0.04 3.68 3.39 2ih6A11 PRO 6 HD3 -0.27 0.15 0.15 -0.04 3.65 3.63 2ih6A11 LEU 7 H -0.19 0.03 -0.21 -0.55 8.37 7.45 2ih6A11 LEU 7 HA 0.03 0.13 0.60 -0.75 4.35 4.36 2ih6A11 LEU 7 HB2 0.34 -0.06 0.00 -0.04 1.64 1.88 2ih6A11 LEU 7 HB3 0.13 0.08 0.07 -0.04 1.64 1.89 2ih6A11 LEU 7 HG 0.06 0.04 0.01 -0.04 1.64 1.70 2ih6A11 LEU 7 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2ih6A11 LEU 7 HD23 0.16 -0.00 -0.01 -0.04 0.89 1.00 2ih6A11 CYS 8 H 0.11 0.27 -0.30 -0.55 8.50 8.03 2ih6A11 CYS 8 HA 0.05 -0.05 0.18 -0.75 4.58 4.01 2ih6A11 CYS 8 HB2 0.04 0.15 -0.06 -0.04 2.97 3.06 2ih6A11 CYS 8 HB3 -0.08 0.12 -0.54 -0.04 2.97 2.43 2ih6A11 HIS 9 H -0.20 0.26 0.17 -0.55 8.41 8.09 2ih6A11 HIS 9 HA 0.02 0.12 0.44 -0.75 4.63 4.45 2ih6A11 HIS 9 HB2 0.01 -0.04 0.10 -0.04 3.26 3.30 2ih6A11 HIS 9 HB3 0.02 0.04 0.07 -0.04 3.20 3.28 2ih6A11 HIS 9 HD2 0.01 0.09 -0.10 -0.04 6.97 6.93 2ih6A11 HIS 9 HE1 0.00 -0.09 -0.11 -0.04 7.75 7.51 2ih6A11 CYS 11 H 0.02 0.07 0.02 -0.55 8.50 8.06 2ih6A11 CYS 11 HA -0.01 0.01 -0.09 -0.75 4.58 3.74 2ih6A11 CYS 11 HB2 0.01 -0.01 0.08 -0.04 2.97 3.00 2ih6A11 CYS 11 HB3 -0.00 -0.05 0.06 -0.04 2.97 2.94