============================================================================= 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 1.805 -5.159 9.506 -99.200 -91.000 HIS 11 0.900 -1.940 -1.154 4.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA8 VAL 1 HA 0.01 -0.04 0.18 -0.75 4.13 3.52 1ieoA8 VAL 1 HB 0.01 -0.04 0.04 -0.04 2.12 2.08 1ieoA8 VAL 1 HG13 0.01 0.05 -0.07 -0.04 0.97 0.93 1ieoA8 VAL 1 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 1ieoA8 GLY 2 H 0.01 0.14 0.08 -0.55 8.43 8.11 1ieoA8 GLY 2 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 1ieoA8 GLY 2 HA3 0.01 0.05 0.51 -0.51 4.01 4.07 1ieoA8 VAL 3 H 0.01 0.02 0.19 -0.55 8.24 7.91 1ieoA8 VAL 3 HA 0.02 0.29 0.58 -0.75 4.13 4.27 1ieoA8 VAL 3 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 1ieoA8 VAL 3 HG13 0.00 -0.00 0.00 -0.04 0.97 0.93 1ieoA8 VAL 3 HG23 -0.01 -0.04 0.08 -0.04 0.95 0.93 1ieoA8 CYS 4 H 0.02 0.19 0.11 -0.55 8.50 8.28 1ieoA8 CYS 4 HA 0.04 0.21 0.54 -0.75 4.58 4.60 1ieoA8 CYS 4 HB2 0.05 0.25 -0.10 -0.04 2.97 3.12 1ieoA8 CYS 4 HB3 0.10 -0.38 -0.62 -0.04 2.97 2.04 1ieoA8 CYS 5 H 0.02 0.18 0.02 -0.55 8.50 8.17 1ieoA8 CYS 5 HA 0.01 0.07 0.63 -0.75 4.58 4.53 1ieoA8 CYS 5 HB2 -0.02 -0.04 0.11 -0.04 2.97 2.99 1ieoA8 CYS 5 HB3 -0.00 0.08 0.00 -0.04 2.97 3.01 1ieoA8 GLY 6 H 0.10 0.13 0.08 -0.55 8.43 8.19 1ieoA8 GLY 6 HA2 0.05 0.06 0.29 -0.51 4.01 3.91 1ieoA8 GLY 6 HA3 0.07 0.10 0.36 -0.51 4.01 4.03 1ieoA8 TYR 7 H 0.09 0.06 -0.05 -0.55 8.29 7.85 1ieoA8 TYR 7 HA 0.03 0.15 0.54 -0.75 4.56 4.52 1ieoA8 TYR 7 HB2 0.06 0.20 0.01 -0.04 3.06 3.29 1ieoA8 TYR 7 HB3 0.11 -0.08 0.08 -0.04 2.98 3.04 1ieoA8 TYR 7 HD2 0.06 -0.08 0.08 -0.04 7.15 7.17 1ieoA8 TYR 7 HE2 0.03 0.01 -0.01 -0.04 6.85 6.83 1ieoA8 LYS 8 H 0.15 0.13 0.17 -0.55 8.42 8.31 1ieoA8 LYS 8 HA -0.17 0.13 0.54 -0.75 4.32 4.06 1ieoA8 LYS 8 HB2 -0.80 0.14 -0.16 -0.04 1.87 1.01 1ieoA8 LYS 8 HB3 -0.32 -0.06 0.03 -0.04 1.79 1.39 1ieoA8 LYS 8 HG2 -0.09 -0.01 -0.10 -0.04 1.46 1.22 1ieoA8 LYS 8 HG3 -0.17 0.03 0.08 -0.04 1.46 1.37 1ieoA8 LYS 8 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 1ieoA8 LYS 8 HD3 -0.07 0.00 -0.01 -0.04 1.68 1.56 1ieoA8 LYS 8 HE2 -0.41 -0.00 -0.03 -0.04 2.99 2.50 1ieoA8 LYS 8 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.86 1ieoA8 LEU 9 H 0.25 0.06 0.22 -0.55 8.37 8.34 1ieoA8 LEU 9 HA -0.05 0.18 0.82 -0.75 4.35 4.55 1ieoA8 LEU 9 HB2 0.22 -0.03 0.08 -0.04 1.64 1.87 1ieoA8 LEU 9 HB3 -0.05 0.13 0.03 -0.04 1.64 1.71 1ieoA8 LEU 9 HG 0.03 0.05 0.01 -0.04 1.64 1.69 1ieoA8 LEU 9 HD13 0.12 -0.03 -0.14 -0.04 0.93 0.84 1ieoA8 LEU 9 HD23 0.10 0.01 0.00 -0.04 0.89 0.97 1ieoA8 CYS 10 H -0.17 0.17 0.17 -0.55 8.50 8.11 1ieoA8 CYS 10 HA -0.24 0.06 0.67 -0.75 4.58 4.31 1ieoA8 CYS 10 HB2 -0.10 0.05 0.05 -0.04 2.97 2.93 1ieoA8 CYS 10 HB3 -0.08 -0.03 0.04 -0.04 2.97 2.86 1ieoA8 HIS 11 H -0.08 0.06 -0.25 -0.55 8.41 7.60 1ieoA8 HIS 11 HA 0.01 0.23 0.57 -0.75 4.63 4.69 1ieoA8 HIS 11 HB2 0.01 -0.09 0.01 -0.04 3.26 3.15 1ieoA8 HIS 11 HB3 0.01 0.07 0.09 -0.04 3.20 3.32 1ieoA8 HIS 11 HD2 0.02 0.03 -0.12 -0.04 6.97 6.85 1ieoA8 HIS 11 HE1 0.08 -0.05 -0.06 -0.04 7.75 7.68 1ieoA8 CYS 13 H 0.10 0.03 -0.01 -0.55 8.50 8.07 1ieoA8 CYS 13 HA 0.02 0.01 0.03 -0.75 4.58 3.89 1ieoA8 CYS 13 HB2 0.01 0.02 0.01 -0.04 2.97 2.97 1ieoA8 CYS 13 HB3 0.01 -0.02 0.01 -0.04 2.97 2.93