============================================================================= 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 8.317 -3.389 7.860 -99.200 -91.000 HIS 11 0.900 -4.536 -1.864 3.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA19 VAL 1 HA 0.01 -0.04 0.18 -0.75 4.13 3.52 1ieoA19 VAL 1 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 1ieoA19 VAL 1 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 1ieoA19 VAL 1 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1ieoA19 GLY 2 H 0.01 0.11 0.06 -0.55 8.43 8.06 1ieoA19 GLY 2 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 1ieoA19 GLY 2 HA3 0.00 0.05 0.42 -0.51 4.01 3.97 1ieoA19 VAL 3 H -0.00 0.02 0.16 -0.55 8.24 7.88 1ieoA19 VAL 3 HA 0.01 0.20 0.54 -0.75 4.13 4.12 1ieoA19 VAL 3 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 1ieoA19 VAL 3 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 1ieoA19 VAL 3 HG23 -0.02 -0.05 0.08 -0.04 0.95 0.92 1ieoA19 CYS 4 H -0.01 0.35 0.19 -0.55 8.50 8.47 1ieoA19 CYS 4 HA -0.01 0.18 0.59 -0.75 4.58 4.59 1ieoA19 CYS 4 HB2 0.02 0.23 0.09 -0.04 2.97 3.27 1ieoA19 CYS 4 HB3 0.02 -0.39 -0.33 -0.04 2.97 2.24 1ieoA19 CYS 5 H -0.04 0.14 -0.04 -0.55 8.50 8.02 1ieoA19 CYS 5 HA -0.08 0.26 0.81 -0.75 4.58 4.82 1ieoA19 CYS 5 HB2 -0.06 -0.10 0.08 -0.04 2.97 2.85 1ieoA19 CYS 5 HB3 -0.05 0.02 0.19 -0.04 2.97 3.08 1ieoA19 GLY 6 H -0.06 0.57 0.14 -0.55 8.43 8.53 1ieoA19 GLY 6 HA2 -0.20 0.14 0.53 -0.51 4.01 3.97 1ieoA19 GLY 6 HA3 -0.11 -0.10 0.36 -0.51 4.01 3.64 1ieoA19 TYR 7 H 0.08 0.02 0.13 -0.55 8.29 7.97 1ieoA19 TYR 7 HA -0.01 0.19 0.60 -0.75 4.56 4.58 1ieoA19 TYR 7 HB2 -0.01 -0.16 0.21 -0.04 3.06 3.06 1ieoA19 TYR 7 HB3 -0.01 0.06 0.03 -0.04 2.98 3.03 1ieoA19 TYR 7 HD2 -0.01 -0.01 0.06 -0.04 7.15 7.15 1ieoA19 TYR 7 HE2 -0.00 0.02 0.00 -0.04 6.85 6.82 1ieoA19 LYS 8 H 0.15 -0.12 0.14 -0.55 8.42 8.03 1ieoA19 LYS 8 HA 0.02 0.26 0.74 -0.75 4.32 4.59 1ieoA19 LYS 8 HB2 0.03 0.03 0.01 -0.04 1.87 1.90 1ieoA19 LYS 8 HB3 0.05 0.05 -0.06 -0.04 1.79 1.78 1ieoA19 LYS 8 HG2 0.08 -0.11 0.12 -0.04 1.46 1.50 1ieoA19 LYS 8 HG3 0.04 0.03 -0.06 -0.04 1.46 1.44 1ieoA19 LYS 8 HD2 0.02 0.02 -0.02 -0.04 1.69 1.68 1ieoA19 LYS 8 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1ieoA19 LYS 8 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1ieoA19 LYS 8 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1ieoA19 LEU 9 H 0.05 -0.15 0.14 -0.55 8.37 7.85 1ieoA19 LEU 9 HA -0.05 0.08 0.47 -0.75 4.35 4.09 1ieoA19 LEU 9 HB2 0.05 -0.01 0.15 -0.04 1.64 1.80 1ieoA19 LEU 9 HB3 0.03 -0.04 0.22 -0.04 1.64 1.81 1ieoA19 LEU 9 HG 0.08 0.03 0.02 -0.04 1.64 1.72 1ieoA19 LEU 9 HD13 0.05 0.03 -0.25 -0.04 0.93 0.72 1ieoA19 LEU 9 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1ieoA19 CYS 10 H -0.57 0.20 0.09 -0.55 8.50 7.68 1ieoA19 CYS 10 HA -0.18 0.10 0.49 -0.75 4.58 4.23 1ieoA19 CYS 10 HB2 -0.18 0.06 0.05 -0.04 2.97 2.86 1ieoA19 CYS 10 HB3 -0.13 -0.01 -0.02 -0.04 2.97 2.78 1ieoA19 HIS 11 H -0.11 0.21 -0.43 -0.55 8.41 7.54 1ieoA19 HIS 11 HA 0.00 0.23 0.48 -0.75 4.63 4.58 1ieoA19 HIS 11 HB2 0.00 -0.07 0.04 -0.04 3.26 3.20 1ieoA19 HIS 11 HB3 0.00 0.08 0.09 -0.04 3.20 3.33 1ieoA19 HIS 11 HD2 0.01 0.00 -0.15 -0.04 6.97 6.79 1ieoA19 HIS 11 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1ieoA19 CYS 13 H 0.08 -0.04 -0.03 -0.55 8.50 7.97 1ieoA19 CYS 13 HA 0.08 -0.01 0.00 -0.75 4.58 3.89 1ieoA19 CYS 13 HB2 0.03 0.03 0.02 -0.04 2.97 3.00 1ieoA19 CYS 13 HB3 0.03 -0.03 0.02 -0.04 2.97 2.96