============================================================================= 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 15.984 7.007 -0.366 -99.200 -91.000 HIS 9 0.900 11.088 14.722 -6.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ih6A15 VAL 1 HA 0.04 -0.01 0.16 -0.75 4.13 3.57 2ih6A15 VAL 1 HB 0.14 -0.11 -0.22 -0.04 2.12 1.89 2ih6A15 VAL 1 HG13 -0.33 -0.00 -0.20 -0.04 0.97 0.40 2ih6A15 VAL 1 HG23 0.12 0.01 -0.05 -0.04 0.95 0.99 2ih6A15 CYS 2 H 0.00 0.07 0.02 -0.55 8.50 8.04 2ih6A15 CYS 2 HA -0.08 0.15 0.64 -0.75 4.58 4.53 2ih6A15 CYS 2 HB2 -0.09 -0.01 0.05 -0.04 2.97 2.88 2ih6A15 CYS 2 HB3 -0.12 0.09 -0.43 -0.04 2.97 2.48 2ih6A15 CYS 3 H -0.12 0.19 0.11 -0.55 8.50 8.14 2ih6A15 CYS 3 HA -0.15 0.25 0.49 -0.75 4.58 4.42 2ih6A15 CYS 3 HB2 -0.11 0.01 0.13 -0.04 2.97 2.96 2ih6A15 CYS 3 HB3 -0.06 -0.00 0.15 -0.04 2.97 3.01 2ih6A15 GLY 4 H -0.02 0.20 0.00 -0.55 8.43 8.06 2ih6A15 GLY 4 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 2ih6A15 GLY 4 HA3 0.01 0.11 0.37 -0.51 4.01 3.99 2ih6A15 TYR 5 H 0.08 0.20 0.10 -0.55 8.29 8.11 2ih6A15 TYR 5 HA -0.01 0.13 0.51 -0.75 4.56 4.43 2ih6A15 TYR 5 HB2 -0.02 0.25 -0.16 -0.04 3.06 3.10 2ih6A15 TYR 5 HB3 -0.02 -0.10 -0.38 -0.04 2.98 2.44 2ih6A15 TYR 5 HD2 -0.01 -0.03 -0.08 -0.04 7.15 7.00 2ih6A15 TYR 5 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 2ih6A15 PRO 6 HA -0.14 0.08 0.45 -0.51 4.44 4.32 2ih6A15 PRO 6 HB2 -0.29 0.06 0.04 -0.04 2.28 2.04 2ih6A15 PRO 6 HB3 -0.24 0.05 0.13 -0.04 2.02 1.92 2ih6A15 PRO 6 HG2 -1.76 -0.03 0.09 -0.04 2.03 0.29 2ih6A15 PRO 6 HG3 -0.58 0.08 0.09 -0.04 2.03 1.57 2ih6A15 PRO 6 HD2 -0.60 0.13 0.23 -0.04 3.68 3.40 2ih6A15 PRO 6 HD3 -0.28 0.15 0.15 -0.04 3.65 3.63 2ih6A15 LEU 7 H -0.21 0.06 -0.12 -0.55 8.37 7.56 2ih6A15 LEU 7 HA 0.04 0.12 0.52 -0.75 4.35 4.28 2ih6A15 LEU 7 HB2 0.33 -0.04 -0.00 -0.04 1.64 1.89 2ih6A15 LEU 7 HB3 0.13 0.08 0.07 -0.04 1.64 1.88 2ih6A15 LEU 7 HG 0.05 0.03 0.01 -0.04 1.64 1.68 2ih6A15 LEU 7 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.79 2ih6A15 LEU 7 HD23 0.13 0.00 -0.00 -0.04 0.89 0.98 2ih6A15 CYS 8 H 0.15 0.20 -0.43 -0.55 8.50 7.87 2ih6A15 CYS 8 HA 0.10 0.01 0.28 -0.75 4.58 4.21 2ih6A15 CYS 8 HB2 0.08 0.02 0.01 -0.04 2.97 3.04 2ih6A15 CYS 8 HB3 -0.05 0.17 -0.26 -0.04 2.97 2.78 2ih6A15 HIS 9 H -0.11 0.24 0.20 -0.55 8.41 8.19 2ih6A15 HIS 9 HA 0.02 0.15 0.48 -0.75 4.63 4.53 2ih6A15 HIS 9 HB2 0.01 -0.03 0.10 -0.04 3.26 3.31 2ih6A15 HIS 9 HB3 0.02 0.05 0.07 -0.04 3.20 3.30 2ih6A15 HIS 9 HD2 0.01 0.08 -0.02 -0.04 6.97 7.00 2ih6A15 HIS 9 HE1 0.00 -0.06 -0.11 -0.04 7.75 7.54 2ih6A15 CYS 11 H 0.00 0.12 0.02 -0.55 8.50 8.09 2ih6A15 CYS 11 HA -0.03 0.02 -0.09 -0.75 4.58 3.73 2ih6A15 CYS 11 HB2 -0.01 -0.01 0.08 -0.04 2.97 2.99 2ih6A15 CYS 11 HB3 -0.02 -0.01 0.07 -0.04 2.97 2.96