============================================================================= 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 6.468 1.286 5.949 -99.200 -91.000 HIS 11 0.900 -4.527 -1.905 3.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA9 VAL 1 HA 0.02 -0.04 0.16 -0.75 4.13 3.51 1ieoA9 VAL 1 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 1ieoA9 VAL 1 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 1ieoA9 VAL 1 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1ieoA9 GLY 2 H 0.02 0.13 0.05 -0.55 8.43 8.08 1ieoA9 GLY 2 HA2 0.02 -0.04 0.30 -0.51 4.01 3.78 1ieoA9 GLY 2 HA3 0.02 0.10 0.47 -0.51 4.01 4.08 1ieoA9 VAL 3 H 0.02 0.08 0.15 -0.55 8.24 7.93 1ieoA9 VAL 3 HA 0.03 0.17 0.59 -0.75 4.13 4.16 1ieoA9 VAL 3 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 1ieoA9 VAL 3 HG13 0.01 -0.00 0.12 -0.04 0.97 1.05 1ieoA9 VAL 3 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.85 1ieoA9 CYS 4 H 0.04 0.47 0.37 -0.55 8.50 8.83 1ieoA9 CYS 4 HA 0.07 0.21 0.73 -0.75 4.58 4.84 1ieoA9 CYS 4 HB2 0.06 0.18 0.01 -0.04 2.97 3.17 1ieoA9 CYS 4 HB3 0.07 -0.22 0.40 -0.04 2.97 3.18 1ieoA9 CYS 5 H 0.02 0.23 -0.37 -0.55 8.50 7.83 1ieoA9 CYS 5 HA -0.01 0.11 0.86 -0.75 4.58 4.78 1ieoA9 CYS 5 HB2 -0.03 -0.04 0.02 -0.04 2.97 2.88 1ieoA9 CYS 5 HB3 -0.02 0.02 0.12 -0.04 2.97 3.06 1ieoA9 GLY 6 H 0.04 0.68 0.38 -0.55 8.43 8.97 1ieoA9 GLY 6 HA2 -0.09 0.04 0.22 -0.51 4.01 3.67 1ieoA9 GLY 6 HA3 -0.23 0.06 0.40 -0.51 4.01 3.72 1ieoA9 TYR 7 H -0.39 0.15 0.07 -0.55 8.29 7.57 1ieoA9 TYR 7 HA -0.00 0.03 0.40 -0.75 4.56 4.24 1ieoA9 TYR 7 HB2 0.01 0.01 0.21 -0.04 3.06 3.24 1ieoA9 TYR 7 HB3 0.01 0.02 0.08 -0.04 2.98 3.04 1ieoA9 TYR 7 HD2 0.00 0.07 -0.17 -0.04 7.15 7.01 1ieoA9 TYR 7 HE2 0.00 0.02 -0.07 -0.04 6.85 6.77 1ieoA9 LYS 8 H 0.18 0.25 0.53 -0.55 8.42 8.82 1ieoA9 LYS 8 HA 0.04 0.12 0.64 -0.75 4.32 4.37 1ieoA9 LYS 8 HB2 0.07 0.05 -0.14 -0.04 1.87 1.80 1ieoA9 LYS 8 HB3 0.07 -0.05 0.04 -0.04 1.79 1.81 1ieoA9 LYS 8 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.31 1ieoA9 LYS 8 HG3 0.03 0.02 0.08 -0.04 1.46 1.55 1ieoA9 LYS 8 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1ieoA9 LYS 8 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 1ieoA9 LYS 8 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ieoA9 LYS 8 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1ieoA9 LEU 9 H 0.10 -0.00 0.32 -0.55 8.37 8.23 1ieoA9 LEU 9 HA -0.01 0.20 0.85 -0.75 4.35 4.64 1ieoA9 LEU 9 HB2 0.14 0.00 0.04 -0.04 1.64 1.78 1ieoA9 LEU 9 HB3 0.17 -0.05 0.06 -0.04 1.64 1.77 1ieoA9 LEU 9 HG 0.08 -0.08 -0.17 -0.04 1.64 1.43 1ieoA9 LEU 9 HD13 0.11 0.01 -0.02 -0.04 0.93 0.99 1ieoA9 LEU 9 HD23 0.10 0.06 -0.06 -0.04 0.89 0.95 1ieoA9 CYS 10 H -0.47 0.18 0.05 -0.55 8.50 7.71 1ieoA9 CYS 10 HA -0.12 0.13 0.67 -0.75 4.58 4.52 1ieoA9 CYS 10 HB2 -0.17 0.00 0.06 -0.04 2.97 2.82 1ieoA9 CYS 10 HB3 -0.12 0.03 -0.00 -0.04 2.97 2.83 1ieoA9 HIS 11 H -0.04 0.24 -0.42 -0.55 8.41 7.64 1ieoA9 HIS 11 HA 0.01 0.22 0.51 -0.75 4.63 4.63 1ieoA9 HIS 11 HB2 0.01 -0.08 0.08 -0.04 3.26 3.24 1ieoA9 HIS 11 HB3 0.01 0.08 0.12 -0.04 3.20 3.37 1ieoA9 HIS 11 HD2 0.02 0.01 -0.18 -0.04 6.97 6.77 1ieoA9 HIS 11 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1ieoA9 CYS 13 H 0.13 -0.03 0.04 -0.55 8.50 8.09 1ieoA9 CYS 13 HA 0.10 -0.03 0.03 -0.75 4.58 3.93 1ieoA9 CYS 13 HB2 0.03 0.05 0.07 -0.04 2.97 3.09 1ieoA9 CYS 13 HB3 0.01 -0.00 0.03 -0.04 2.97 2.96