============================================================================= 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 7.778 -1.411 7.576 -99.200 -91.000 HIS 11 0.900 -4.243 -1.972 3.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA7 VAL 1 HA 0.01 -0.06 0.12 -0.75 4.13 3.44 1ieoA7 VAL 1 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1ieoA7 VAL 1 HG13 0.01 -0.02 0.02 -0.04 0.97 0.94 1ieoA7 VAL 1 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 1ieoA7 GLY 2 H 0.01 0.15 0.06 -0.55 8.43 8.11 1ieoA7 GLY 2 HA2 0.01 -0.06 0.31 -0.51 4.01 3.76 1ieoA7 GLY 2 HA3 0.01 0.05 0.47 -0.51 4.01 4.04 1ieoA7 VAL 3 H 0.01 0.01 0.16 -0.55 8.24 7.88 1ieoA7 VAL 3 HA 0.02 0.19 0.55 -0.75 4.13 4.13 1ieoA7 VAL 3 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 1ieoA7 VAL 3 HG13 0.01 -0.00 -0.00 -0.04 0.97 0.93 1ieoA7 VAL 3 HG23 -0.01 -0.05 0.08 -0.04 0.95 0.93 1ieoA7 CYS 4 H 0.02 0.21 0.18 -0.55 8.50 8.36 1ieoA7 CYS 4 HA 0.04 0.14 0.55 -0.75 4.58 4.55 1ieoA7 CYS 4 HB2 0.04 0.20 -0.05 -0.04 2.97 3.13 1ieoA7 CYS 4 HB3 0.07 -0.31 -0.08 -0.04 2.97 2.61 1ieoA7 CYS 5 H 0.01 0.08 0.07 -0.55 8.50 8.11 1ieoA7 CYS 5 HA 0.00 0.20 0.81 -0.75 4.58 4.84 1ieoA7 CYS 5 HB2 -0.03 -0.06 0.12 -0.04 2.97 2.96 1ieoA7 CYS 5 HB3 -0.02 0.01 0.11 -0.04 2.97 3.04 1ieoA7 GLY 6 H 0.02 0.43 0.13 -0.55 8.43 8.46 1ieoA7 GLY 6 HA2 -0.11 -0.07 0.33 -0.51 4.01 3.65 1ieoA7 GLY 6 HA3 -0.03 0.17 0.51 -0.51 4.01 4.14 1ieoA7 TYR 7 H -0.39 0.16 0.14 -0.55 8.29 7.65 1ieoA7 TYR 7 HA 0.01 0.05 0.35 -0.75 4.56 4.21 1ieoA7 TYR 7 HB2 0.01 0.21 0.02 -0.04 3.06 3.26 1ieoA7 TYR 7 HB3 0.01 0.01 0.21 -0.04 2.98 3.17 1ieoA7 TYR 7 HD2 0.01 0.06 -0.15 -0.04 7.15 7.02 1ieoA7 TYR 7 HE2 0.00 0.02 -0.02 -0.04 6.85 6.82 1ieoA7 LYS 8 H 0.00 0.02 -0.33 -0.55 8.42 7.56 1ieoA7 LYS 8 HA 0.02 -0.01 0.23 -0.75 4.32 3.80 1ieoA7 LYS 8 HB2 0.04 -0.07 -0.19 -0.04 1.87 1.61 1ieoA7 LYS 8 HB3 0.07 0.23 0.22 -0.04 1.79 2.26 1ieoA7 LYS 8 HG2 0.05 -0.00 0.06 -0.04 1.46 1.53 1ieoA7 LYS 8 HG3 0.02 -0.04 0.07 -0.04 1.46 1.48 1ieoA7 LYS 8 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1ieoA7 LYS 8 HD3 0.04 0.03 -0.01 -0.04 1.68 1.71 1ieoA7 LYS 8 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1ieoA7 LYS 8 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1ieoA7 LEU 9 H 0.12 0.29 -1.03 -0.55 8.37 7.19 1ieoA7 LEU 9 HA 0.20 0.04 0.61 -0.75 4.35 4.44 1ieoA7 LEU 9 HB2 0.11 0.01 0.05 -0.04 1.64 1.77 1ieoA7 LEU 9 HB3 0.13 0.18 0.19 -0.04 1.64 2.10 1ieoA7 LEU 9 HG 0.20 -0.07 -0.28 -0.04 1.64 1.45 1ieoA7 LEU 9 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 1ieoA7 LEU 9 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1ieoA7 CYS 10 H -0.07 0.25 0.01 -0.55 8.50 8.14 1ieoA7 CYS 10 HA -0.05 0.13 0.56 -0.75 4.58 4.47 1ieoA7 CYS 10 HB2 -0.18 0.06 0.05 -0.04 2.97 2.87 1ieoA7 CYS 10 HB3 -0.13 0.01 0.03 -0.04 2.97 2.84 1ieoA7 HIS 11 H 0.05 0.27 -0.41 -0.55 8.41 7.78 1ieoA7 HIS 11 HA 0.01 0.18 0.42 -0.75 4.63 4.49 1ieoA7 HIS 11 HB2 0.01 -0.01 0.02 -0.04 3.26 3.24 1ieoA7 HIS 11 HB3 0.01 0.07 0.07 -0.04 3.20 3.30 1ieoA7 HIS 11 HD2 0.01 0.00 0.00 -0.04 6.97 6.93 1ieoA7 HIS 11 HE1 0.01 0.05 0.00 -0.04 7.75 7.77 1ieoA7 CYS 13 H 0.09 -0.03 -0.07 -0.55 8.50 7.93 1ieoA7 CYS 13 HA 0.07 0.05 -0.03 -0.75 4.58 3.91 1ieoA7 CYS 13 HB2 0.02 0.00 0.01 -0.04 2.97 2.96 1ieoA7 CYS 13 HB3 0.02 -0.03 0.01 -0.04 2.97 2.93