============================================================================= 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 20.073 5.236 -0.704 -99.200 -91.000 HIS 9 0.900 11.463 15.013 2.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ihaA16 VAL 1 HA 0.16 -0.19 0.15 -0.75 4.13 3.50 2ihaA16 VAL 1 HB 0.02 0.03 -0.03 -0.04 2.12 2.10 2ihaA16 VAL 1 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 2ihaA16 VAL 1 HG23 0.06 -0.10 -0.17 -0.04 0.95 0.70 2ihaA16 CYS 2 H 0.37 0.08 -0.02 -0.55 8.50 8.38 2ihaA16 CYS 2 HA 0.09 0.15 0.41 -0.75 4.58 4.48 2ihaA16 CYS 2 HB2 0.07 0.05 0.03 -0.04 2.97 3.09 2ihaA16 CYS 2 HB3 0.17 0.04 0.06 -0.04 2.97 3.21 2ihaA16 CYS 3 H 0.09 -0.03 -0.12 -0.55 8.50 7.90 2ihaA16 CYS 3 HA 0.04 0.16 0.56 -0.75 4.58 4.59 2ihaA16 CYS 3 HB2 0.06 0.01 0.06 -0.04 2.97 3.06 2ihaA16 CYS 3 HB3 0.05 0.03 0.07 -0.04 2.97 3.08 2ihaA16 GLY 4 H 0.08 0.05 -0.13 -0.55 8.43 7.88 2ihaA16 GLY 4 HA2 0.04 0.09 0.34 -0.51 4.01 3.96 2ihaA16 GLY 4 HA3 0.05 0.17 0.48 -0.51 4.01 4.21 2ihaA16 TYR 5 H 0.17 0.12 -0.15 -0.55 8.29 7.88 2ihaA16 TYR 5 HA 0.01 0.10 0.58 -0.75 4.56 4.49 2ihaA16 TYR 5 HB2 0.01 0.08 0.09 -0.04 3.06 3.20 2ihaA16 TYR 5 HB3 0.01 -0.06 0.09 -0.04 2.98 2.98 2ihaA16 TYR 5 HD2 0.01 -0.06 -0.07 -0.04 7.15 6.99 2ihaA16 TYR 5 HE2 0.00 0.03 -0.06 -0.04 6.85 6.79 2ihaA16 LYS 6 H -0.35 0.19 0.09 -0.55 8.42 7.80 2ihaA16 LYS 6 HA -0.05 0.10 0.26 -0.75 4.32 3.88 2ihaA16 LYS 6 HB2 -0.16 -0.00 0.19 -0.04 1.87 1.86 2ihaA16 LYS 6 HB3 -0.08 0.05 0.13 -0.04 1.79 1.84 2ihaA16 LYS 6 HG2 -0.07 0.02 0.09 -0.04 1.46 1.46 2ihaA16 LYS 6 HG3 -0.06 0.01 0.05 -0.04 1.46 1.41 2ihaA16 LYS 6 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 2ihaA16 LYS 6 HD3 -0.02 -0.03 -0.22 -0.04 1.68 1.37 2ihaA16 LYS 6 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2ihaA16 LYS 6 HE3 -0.01 0.13 0.05 -0.04 2.99 3.11 2ihaA16 LEU 7 H 0.00 0.20 -0.26 -0.55 8.37 7.77 2ihaA16 LEU 7 HA -0.00 0.22 0.53 -0.75 4.35 4.34 2ihaA16 LEU 7 HB2 0.04 0.02 -0.08 -0.04 1.64 1.57 2ihaA16 LEU 7 HB3 0.25 -0.05 -0.01 -0.04 1.64 1.79 2ihaA16 LEU 7 HG 0.07 0.03 -0.11 -0.04 1.64 1.59 2ihaA16 LEU 7 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 2ihaA16 LEU 7 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 2ihaA16 CYS 8 H 0.12 0.09 0.15 -0.55 8.50 8.32 2ihaA16 CYS 8 HA 0.06 0.05 0.18 -0.75 4.58 4.12 2ihaA16 CYS 8 HB2 0.12 -0.06 0.14 -0.04 2.97 3.13 2ihaA16 CYS 8 HB3 0.08 -0.00 0.03 -0.04 2.97 3.04 2ihaA16 HIS 9 H 0.14 0.06 -0.23 -0.55 8.41 7.84 2ihaA16 HIS 9 HA 0.01 0.14 -2.73 -0.75 4.63 1.30 2ihaA16 HIS 9 HB2 0.01 0.03 0.04 -0.04 3.26 3.29 2ihaA16 HIS 9 HB3 0.01 0.05 0.13 -0.04 3.20 3.34 2ihaA16 HIS 9 HD2 0.00 0.02 0.08 -0.04 6.97 7.03 2ihaA16 HIS 9 HE1 0.01 0.02 -0.04 -0.04 7.75 7.70 2ihaA16 CYS 11 H -0.64 0.08 0.03 -0.55 8.50 7.42 2ihaA16 CYS 11 HA -0.13 0.14 0.10 -0.75 4.58 3.93 2ihaA16 CYS 11 HB2 -0.31 -0.09 -0.30 -0.04 2.97 2.22 2ihaA16 CYS 11 HB3 -0.38 0.01 -0.02 -0.04 2.97 2.55