============================================================================= 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 7.596 0.098 3.713 -99.200 -91.000 HIS 11 0.900 -4.707 -3.018 0.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA11 VAL 1 HA 0.00 -0.04 0.17 -0.75 4.13 3.51 1ieoA11 VAL 1 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 1ieoA11 VAL 1 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1ieoA11 VAL 1 HG23 0.01 0.04 -0.15 -0.04 0.95 0.81 1ieoA11 GLY 2 H 0.01 0.09 0.06 -0.55 8.43 8.05 1ieoA11 GLY 2 HA2 0.02 -0.07 0.32 -0.51 4.01 3.77 1ieoA11 GLY 2 HA3 0.02 0.04 0.41 -0.51 4.01 3.97 1ieoA11 VAL 3 H 0.03 0.01 0.17 -0.55 8.24 7.90 1ieoA11 VAL 3 HA 0.05 0.14 0.57 -0.75 4.13 4.13 1ieoA11 VAL 3 HB 0.04 0.03 0.11 -0.04 2.12 2.25 1ieoA11 VAL 3 HG13 0.04 -0.09 0.16 -0.04 0.97 1.05 1ieoA11 VAL 3 HG23 0.03 -0.01 0.05 -0.04 0.95 0.99 1ieoA11 CYS 4 H 0.05 0.07 0.20 -0.55 8.50 8.27 1ieoA11 CYS 4 HA 0.09 0.12 0.48 -0.75 4.58 4.52 1ieoA11 CYS 4 HB2 0.03 0.23 -0.29 -0.04 2.97 2.90 1ieoA11 CYS 4 HB3 0.03 -0.26 0.12 -0.04 2.97 2.82 1ieoA11 CYS 5 H 0.06 0.02 0.14 -0.55 8.50 8.17 1ieoA11 CYS 5 HA -0.01 0.23 0.89 -0.75 4.58 4.93 1ieoA11 CYS 5 HB2 0.01 -0.10 0.21 -0.04 2.97 3.05 1ieoA11 CYS 5 HB3 -0.02 0.05 0.03 -0.04 2.97 2.99 1ieoA11 GLY 6 H -0.05 0.08 0.24 -0.55 8.43 8.15 1ieoA11 GLY 6 HA2 -0.14 0.00 0.30 -0.51 4.01 3.66 1ieoA11 GLY 6 HA3 -0.38 0.12 0.63 -0.51 4.01 3.87 1ieoA11 TYR 7 H -0.41 0.11 0.10 -0.55 8.29 7.55 1ieoA11 TYR 7 HA -0.01 0.02 0.40 -0.75 4.56 4.21 1ieoA11 TYR 7 HB2 -0.02 0.04 0.20 -0.04 3.06 3.24 1ieoA11 TYR 7 HB3 -0.01 0.00 0.04 -0.04 2.98 2.97 1ieoA11 TYR 7 HD2 -0.01 0.11 -0.26 -0.04 7.15 6.95 1ieoA11 TYR 7 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1ieoA11 LYS 8 H 0.16 0.34 0.46 -0.55 8.42 8.83 1ieoA11 LYS 8 HA 0.02 0.04 0.41 -0.75 4.32 4.04 1ieoA11 LYS 8 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 1ieoA11 LYS 8 HB3 0.04 0.11 -0.10 -0.04 1.79 1.80 1ieoA11 LYS 8 HG2 0.07 -0.05 -0.12 -0.04 1.46 1.32 1ieoA11 LYS 8 HG3 0.03 0.04 -0.20 -0.04 1.46 1.28 1ieoA11 LYS 8 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 1ieoA11 LYS 8 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1ieoA11 LYS 8 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ieoA11 LYS 8 HE3 0.03 0.03 -0.08 -0.04 2.99 2.94 1ieoA11 LEU 9 H 0.06 0.44 0.34 -0.55 8.37 8.67 1ieoA11 LEU 9 HA -0.05 0.05 0.52 -0.75 4.35 4.12 1ieoA11 LEU 9 HB2 -0.04 -0.05 0.16 -0.04 1.64 1.67 1ieoA11 LEU 9 HB3 -0.00 0.08 -0.19 -0.04 1.64 1.49 1ieoA11 LEU 9 HG 0.00 0.12 -0.27 -0.04 1.64 1.46 1ieoA11 LEU 9 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1ieoA11 LEU 9 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 1ieoA11 CYS 10 H -0.21 0.18 0.13 -0.55 8.50 8.05 1ieoA11 CYS 10 HA -0.08 0.27 0.12 -0.75 4.58 4.14 1ieoA11 CYS 10 HB2 -0.42 0.03 -0.08 -0.04 2.97 2.46 1ieoA11 CYS 10 HB3 -0.19 -0.12 0.10 -0.04 2.97 2.72 1ieoA11 HIS 11 H -0.02 0.07 -0.01 -0.55 8.41 7.90 1ieoA11 HIS 11 HA 0.01 0.07 0.24 -0.75 4.63 4.19 1ieoA11 HIS 11 HB2 0.01 0.16 0.35 -0.04 3.26 3.74 1ieoA11 HIS 11 HB3 0.01 0.03 0.11 -0.04 3.20 3.31 1ieoA11 HIS 11 HD2 0.01 0.06 -0.05 -0.04 6.97 6.94 1ieoA11 HIS 11 HE1 0.01 0.02 -0.07 -0.04 7.75 7.66 1ieoA11 CYS 13 H 0.04 -0.05 -0.35 -0.55 8.50 7.59 1ieoA11 CYS 13 HA 0.00 0.03 -0.13 -0.75 4.58 3.72 1ieoA11 CYS 13 HB2 0.01 -0.03 0.01 -0.04 2.97 2.91 1ieoA11 CYS 13 HB3 -0.00 -0.04 -0.00 -0.04 2.97 2.88