============================================================================= 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 6.415 -4.493 8.142 -99.200 -91.000 HIS 11 0.900 -4.568 -1.720 3.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA12 VAL 1 HA 0.01 -0.11 0.19 -0.75 4.13 3.46 1ieoA12 VAL 1 HB 0.01 -0.03 0.03 -0.04 2.12 2.08 1ieoA12 VAL 1 HG13 0.01 0.02 -0.08 -0.04 0.97 0.89 1ieoA12 VAL 1 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1ieoA12 GLY 2 H 0.01 0.01 0.04 -0.55 8.43 7.94 1ieoA12 GLY 2 HA2 0.01 0.08 0.40 -0.51 4.01 3.99 1ieoA12 GLY 2 HA3 0.01 -0.03 0.38 -0.51 4.01 3.85 1ieoA12 VAL 3 H 0.01 0.05 0.16 -0.55 8.24 7.90 1ieoA12 VAL 3 HA 0.01 0.23 0.58 -0.75 4.13 4.20 1ieoA12 VAL 3 HB 0.00 -0.01 0.12 -0.04 2.12 2.18 1ieoA12 VAL 3 HG13 -0.01 -0.04 0.02 -0.04 0.97 0.90 1ieoA12 VAL 3 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 1ieoA12 CYS 4 H 0.00 0.58 0.27 -0.55 8.50 8.80 1ieoA12 CYS 4 HA 0.01 0.21 0.72 -0.75 4.58 4.76 1ieoA12 CYS 4 HB2 0.03 0.19 0.19 -0.04 2.97 3.34 1ieoA12 CYS 4 HB3 0.04 -0.37 -0.34 -0.04 2.97 2.25 1ieoA12 CYS 5 H -0.01 0.20 -0.24 -0.55 8.50 7.90 1ieoA12 CYS 5 HA -0.07 0.30 1.00 -0.75 4.58 5.06 1ieoA12 CYS 5 HB2 -0.05 -0.06 -0.00 -0.04 2.97 2.81 1ieoA12 CYS 5 HB3 -0.02 0.03 0.14 -0.04 2.97 3.08 1ieoA12 GLY 6 H -0.05 0.48 0.17 -0.55 8.43 8.47 1ieoA12 GLY 6 HA2 0.08 0.14 0.57 -0.51 4.01 4.29 1ieoA12 GLY 6 HA3 0.08 -0.07 0.36 -0.51 4.01 3.88 1ieoA12 TYR 7 H -0.23 -0.14 0.16 -0.55 8.29 7.53 1ieoA12 TYR 7 HA -0.02 0.17 0.43 -0.75 4.56 4.38 1ieoA12 TYR 7 HB2 -0.01 0.03 0.01 -0.04 3.06 3.05 1ieoA12 TYR 7 HB3 -0.01 0.17 -0.11 -0.04 2.98 2.99 1ieoA12 TYR 7 HD2 -0.00 0.02 -0.21 -0.04 7.15 6.91 1ieoA12 TYR 7 HE2 0.00 0.03 -0.01 -0.04 6.85 6.84 1ieoA12 LYS 8 H -1.14 -0.07 0.21 -0.55 8.42 6.87 1ieoA12 LYS 8 HA -0.14 0.24 0.79 -0.75 4.32 4.46 1ieoA12 LYS 8 HB2 -0.17 0.05 0.05 -0.04 1.87 1.75 1ieoA12 LYS 8 HB3 -0.29 0.03 0.04 -0.04 1.79 1.53 1ieoA12 LYS 8 HG2 -1.37 -0.12 0.17 -0.04 1.46 0.10 1ieoA12 LYS 8 HG3 -0.36 0.05 -0.02 -0.04 1.46 1.09 1ieoA12 LYS 8 HD2 -0.06 0.02 0.01 -0.04 1.69 1.63 1ieoA12 LYS 8 HD3 -0.16 0.01 0.02 -0.04 1.68 1.51 1ieoA12 LYS 8 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ieoA12 LYS 8 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.82 1ieoA12 LEU 9 H -0.37 -0.14 0.19 -0.55 8.37 7.49 1ieoA12 LEU 9 HA -0.08 0.20 0.81 -0.75 4.35 4.52 1ieoA12 LEU 9 HB2 -0.09 0.02 0.04 -0.04 1.64 1.57 1ieoA12 LEU 9 HB3 -0.10 -0.05 0.17 -0.04 1.64 1.62 1ieoA12 LEU 9 HG 0.12 0.00 -0.17 -0.04 1.64 1.55 1ieoA12 LEU 9 HD13 0.15 0.02 0.01 -0.04 0.93 1.06 1ieoA12 LEU 9 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1ieoA12 CYS 10 H -0.47 0.22 -0.01 -0.55 8.50 7.69 1ieoA12 CYS 10 HA -0.17 0.13 0.48 -0.75 4.58 4.27 1ieoA12 CYS 10 HB2 -0.23 0.04 -0.07 -0.04 2.97 2.67 1ieoA12 CYS 10 HB3 -0.16 0.03 -0.07 -0.04 2.97 2.73 1ieoA12 HIS 11 H -0.08 0.20 -0.41 -0.55 8.41 7.58 1ieoA12 HIS 11 HA -0.01 0.23 0.45 -0.75 4.63 4.55 1ieoA12 HIS 11 HB2 -0.02 -0.11 0.09 -0.04 3.26 3.19 1ieoA12 HIS 11 HB3 -0.01 0.10 0.12 -0.04 3.20 3.36 1ieoA12 HIS 11 HD2 -0.03 -0.01 -0.20 -0.04 6.97 6.69 1ieoA12 HIS 11 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.71 1ieoA12 CYS 13 H 0.10 -0.03 0.02 -0.55 8.50 8.04 1ieoA12 CYS 13 HA 0.06 -0.02 0.02 -0.75 4.58 3.88 1ieoA12 CYS 13 HB2 0.01 0.05 0.01 -0.04 2.97 3.00 1ieoA12 CYS 13 HB3 0.01 -0.01 0.01 -0.04 2.97 2.95