============================================================================= 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 8.218 -2.624 5.883 -99.200 -91.000 HIS 11 0.900 -2.790 -1.556 4.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA18 VAL 1 HA 0.00 -0.04 0.17 -0.75 4.13 3.51 1ieoA18 VAL 1 HB 0.00 -0.04 0.03 -0.04 2.12 2.07 1ieoA18 VAL 1 HG13 0.00 0.04 -0.05 -0.04 0.97 0.92 1ieoA18 VAL 1 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 1ieoA18 GLY 2 H 0.00 0.12 0.06 -0.55 8.43 8.07 1ieoA18 GLY 2 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.76 1ieoA18 GLY 2 HA3 -0.00 0.06 0.45 -0.51 4.01 4.01 1ieoA18 VAL 3 H -0.01 0.03 0.17 -0.55 8.24 7.89 1ieoA18 VAL 3 HA -0.01 0.17 0.54 -0.75 4.13 4.08 1ieoA18 VAL 3 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 1ieoA18 VAL 3 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.92 1ieoA18 VAL 3 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 1ieoA18 CYS 4 H -0.01 0.48 0.19 -0.55 8.50 8.61 1ieoA18 CYS 4 HA -0.03 0.10 0.56 -0.75 4.58 4.46 1ieoA18 CYS 4 HB2 0.00 0.22 -0.22 -0.04 2.97 2.94 1ieoA18 CYS 4 HB3 0.02 -0.14 0.42 -0.04 2.97 3.23 1ieoA18 CYS 5 H -0.07 0.18 0.08 -0.55 8.50 8.13 1ieoA18 CYS 5 HA -0.10 -0.17 0.69 -0.75 4.58 4.24 1ieoA18 CYS 5 HB2 -0.10 -0.03 0.10 -0.04 2.97 2.90 1ieoA18 CYS 5 HB3 -0.13 0.10 0.07 -0.04 2.97 2.97 1ieoA18 GLY 6 H -0.08 0.27 0.22 -0.55 8.43 8.29 1ieoA18 GLY 6 HA2 -0.29 0.17 0.48 -0.51 4.01 3.86 1ieoA18 GLY 6 HA3 -0.05 -0.08 0.45 -0.51 4.01 3.81 1ieoA18 TYR 7 H 0.04 0.07 0.13 -0.55 8.29 7.98 1ieoA18 TYR 7 HA 0.00 0.21 0.58 -0.75 4.56 4.60 1ieoA18 TYR 7 HB2 0.01 -0.02 0.03 -0.04 3.06 3.04 1ieoA18 TYR 7 HB3 0.01 0.03 0.16 -0.04 2.98 3.14 1ieoA18 TYR 7 HD2 0.01 -0.04 -0.05 -0.04 7.15 7.02 1ieoA18 TYR 7 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 1ieoA18 LYS 8 H 0.01 -0.03 0.01 -0.55 8.42 7.86 1ieoA18 LYS 8 HA 0.04 0.18 0.60 -0.75 4.32 4.39 1ieoA18 LYS 8 HB2 0.07 0.10 -0.16 -0.04 1.87 1.84 1ieoA18 LYS 8 HB3 0.07 -0.08 0.06 -0.04 1.79 1.79 1ieoA18 LYS 8 HG2 0.04 -0.00 -0.15 -0.04 1.46 1.31 1ieoA18 LYS 8 HG3 0.04 0.04 0.07 -0.04 1.46 1.57 1ieoA18 LYS 8 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1ieoA18 LYS 8 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.63 1ieoA18 LYS 8 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1ieoA18 LYS 8 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1ieoA18 LEU 9 H 0.03 0.03 0.20 -0.55 8.37 8.09 1ieoA18 LEU 9 HA -0.09 0.19 0.78 -0.75 4.35 4.47 1ieoA18 LEU 9 HB2 0.19 -0.04 0.03 -0.04 1.64 1.78 1ieoA18 LEU 9 HB3 -0.07 0.10 0.02 -0.04 1.64 1.64 1ieoA18 LEU 9 HG 0.04 -0.10 -0.44 -0.04 1.64 1.11 1ieoA18 LEU 9 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 1ieoA18 LEU 9 HD23 -0.00 0.05 0.06 -0.04 0.89 0.96 1ieoA18 CYS 10 H -0.26 0.20 0.13 -0.55 8.50 8.03 1ieoA18 CYS 10 HA -0.28 -0.05 0.78 -0.75 4.58 4.27 1ieoA18 CYS 10 HB2 -0.16 0.03 0.10 -0.04 2.97 2.90 1ieoA18 CYS 10 HB3 -0.14 0.07 -0.01 -0.04 2.97 2.85 1ieoA18 HIS 11 H -0.13 0.17 -0.13 -0.55 8.41 7.78 1ieoA18 HIS 11 HA -0.02 0.21 0.51 -0.75 4.63 4.58 1ieoA18 HIS 11 HB2 -0.02 -0.08 0.04 -0.04 3.26 3.16 1ieoA18 HIS 11 HB3 -0.01 0.07 0.12 -0.04 3.20 3.33 1ieoA18 HIS 11 HD2 -0.03 0.02 -0.08 -0.04 6.97 6.84 1ieoA18 HIS 11 HE1 -0.01 -0.00 -0.12 -0.04 7.75 7.58 1ieoA18 CYS 13 H 0.09 0.08 0.07 -0.55 8.50 8.19 1ieoA18 CYS 13 HA 0.01 -0.02 0.06 -0.75 4.58 3.88 1ieoA18 CYS 13 HB2 0.01 0.06 0.06 -0.04 2.97 3.05 1ieoA18 CYS 13 HB3 0.01 -0.02 0.03 -0.04 2.97 2.94