============================================================================= 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 7 0.840 4.790 -8.568 8.198 -99.200 -91.000 HIS 11 0.900 -4.663 -2.261 2.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA2 VAL 1 HA 0.01 -0.04 0.18 -0.75 4.13 3.52 1ieoA2 VAL 1 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 1ieoA2 VAL 1 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 1ieoA2 VAL 1 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 1ieoA2 GLY 2 H 0.01 0.10 0.06 -0.55 8.43 8.06 1ieoA2 GLY 2 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 1ieoA2 GLY 2 HA3 0.01 0.04 0.41 -0.51 4.01 3.97 1ieoA2 VAL 3 H 0.01 0.02 0.17 -0.55 8.24 7.89 1ieoA2 VAL 3 HA 0.01 0.17 0.54 -0.75 4.13 4.10 1ieoA2 VAL 3 HB 0.00 -0.01 0.11 -0.04 2.12 2.19 1ieoA2 VAL 3 HG13 0.00 0.00 -0.00 -0.04 0.97 0.93 1ieoA2 VAL 3 HG23 -0.01 -0.06 0.09 -0.04 0.95 0.93 1ieoA2 CYS 4 H -0.00 0.26 0.20 -0.55 8.50 8.41 1ieoA2 CYS 4 HA 0.01 0.17 0.58 -0.75 4.58 4.59 1ieoA2 CYS 4 HB2 0.02 0.22 0.05 -0.04 2.97 3.22 1ieoA2 CYS 4 HB3 0.02 -0.37 -0.22 -0.04 2.97 2.36 1ieoA2 CYS 5 H -0.01 0.12 0.07 -0.55 8.50 8.13 1ieoA2 CYS 5 HA -0.05 0.24 0.97 -0.75 4.58 4.99 1ieoA2 CYS 5 HB2 -0.04 -0.07 0.08 -0.04 2.97 2.90 1ieoA2 CYS 5 HB3 -0.01 0.04 0.09 -0.04 2.97 3.05 1ieoA2 GLY 6 H -0.01 0.22 0.15 -0.55 8.43 8.24 1ieoA2 GLY 6 HA2 0.03 0.17 0.72 -0.51 4.01 4.42 1ieoA2 GLY 6 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 1ieoA2 TYR 7 H 0.06 0.01 0.15 -0.55 8.29 7.95 1ieoA2 TYR 7 HA -0.02 0.14 0.47 -0.75 4.56 4.40 1ieoA2 TYR 7 HB2 -0.01 0.20 -0.04 -0.04 3.06 3.17 1ieoA2 TYR 7 HB3 -0.01 -0.10 0.01 -0.04 2.98 2.83 1ieoA2 TYR 7 HD2 -0.01 -0.00 0.01 -0.04 7.15 7.12 1ieoA2 TYR 7 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 1ieoA2 LYS 8 H 0.06 0.14 0.17 -0.55 8.42 8.23 1ieoA2 LYS 8 HA -0.27 0.17 0.57 -0.75 4.32 4.04 1ieoA2 LYS 8 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 1ieoA2 LYS 8 HB3 -0.04 0.05 0.13 -0.04 1.79 1.89 1ieoA2 LYS 8 HG2 0.16 -0.07 0.05 -0.04 1.46 1.56 1ieoA2 LYS 8 HG3 0.06 0.04 0.03 -0.04 1.46 1.55 1ieoA2 LYS 8 HD2 -0.45 0.03 -0.12 -0.04 1.69 1.11 1ieoA2 LYS 8 HD3 0.12 0.02 -0.03 -0.04 1.68 1.75 1ieoA2 LYS 8 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1ieoA2 LYS 8 HE3 -0.08 0.01 0.07 -0.04 2.99 2.95 1ieoA2 LEU 9 H -0.05 -0.14 -0.25 -0.55 8.37 7.39 1ieoA2 LEU 9 HA -0.03 0.12 0.55 -0.75 4.35 4.23 1ieoA2 LEU 9 HB2 0.01 0.07 -0.28 -0.04 1.64 1.40 1ieoA2 LEU 9 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1ieoA2 LEU 9 HG 0.05 0.05 -0.05 -0.04 1.64 1.65 1ieoA2 LEU 9 HD13 0.08 0.00 -0.27 -0.04 0.93 0.69 1ieoA2 LEU 9 HD23 0.14 0.01 0.03 -0.04 0.89 1.03 1ieoA2 CYS 10 H -0.46 0.23 -0.10 -0.55 8.50 7.62 1ieoA2 CYS 10 HA -0.15 0.12 0.46 -0.75 4.58 4.25 1ieoA2 CYS 10 HB2 -0.24 0.05 0.01 -0.04 2.97 2.75 1ieoA2 CYS 10 HB3 -0.16 0.05 0.04 -0.04 2.97 2.85 1ieoA2 HIS 11 H -0.08 0.23 -0.43 -0.55 8.41 7.59 1ieoA2 HIS 11 HA -0.00 0.20 0.42 -0.75 4.63 4.49 1ieoA2 HIS 11 HB2 -0.01 -0.03 0.03 -0.04 3.26 3.21 1ieoA2 HIS 11 HB3 -0.00 0.08 0.08 -0.04 3.20 3.32 1ieoA2 HIS 11 HD2 -0.01 0.01 -0.15 -0.04 6.97 6.77 1ieoA2 HIS 11 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.69 1ieoA2 CYS 13 H 0.07 -0.05 -0.05 -0.55 8.50 7.91 1ieoA2 CYS 13 HA 0.05 -0.00 -0.02 -0.75 4.58 3.86 1ieoA2 CYS 13 HB2 0.02 0.01 0.01 -0.04 2.97 2.98 1ieoA2 CYS 13 HB3 0.02 -0.03 0.01 -0.04 2.97 2.94