============================================================================= 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 5.582 -8.984 7.826 -99.200 -91.000 HIS 11 0.900 -1.543 -0.825 4.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA5 VAL 1 HA 0.01 -0.12 0.21 -0.75 4.13 3.47 1ieoA5 VAL 1 HB 0.01 -0.04 0.04 -0.04 2.12 2.09 1ieoA5 VAL 1 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1ieoA5 VAL 1 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 1ieoA5 GLY 2 H 0.01 0.01 0.06 -0.55 8.43 7.97 1ieoA5 GLY 2 HA2 0.01 0.10 0.49 -0.51 4.01 4.10 1ieoA5 GLY 2 HA3 0.01 -0.05 0.40 -0.51 4.01 3.86 1ieoA5 VAL 3 H 0.01 0.02 0.16 -0.55 8.24 7.88 1ieoA5 VAL 3 HA 0.02 0.31 0.59 -0.75 4.13 4.31 1ieoA5 VAL 3 HB 0.01 0.02 0.11 -0.04 2.12 2.21 1ieoA5 VAL 3 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1ieoA5 VAL 3 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1ieoA5 CYS 4 H 0.05 0.35 0.06 -0.55 8.50 8.42 1ieoA5 CYS 4 HA 0.04 0.13 0.57 -0.75 4.58 4.57 1ieoA5 CYS 4 HB2 0.05 0.19 -0.13 -0.04 2.97 3.04 1ieoA5 CYS 4 HB3 0.10 -0.34 -0.56 -0.04 2.97 2.13 1ieoA5 CYS 5 H 0.05 0.16 0.02 -0.55 8.50 8.19 1ieoA5 CYS 5 HA 0.11 0.20 0.92 -0.75 4.58 5.06 1ieoA5 CYS 5 HB2 0.01 -0.08 -0.01 -0.04 2.97 2.86 1ieoA5 CYS 5 HB3 0.02 0.02 -0.11 -0.04 2.97 2.86 1ieoA5 GLY 6 H 0.09 0.55 0.09 -0.55 8.43 8.62 1ieoA5 GLY 6 HA2 0.07 0.04 0.50 -0.51 4.01 4.12 1ieoA5 GLY 6 HA3 0.10 0.05 0.26 -0.51 4.01 3.92 1ieoA5 TYR 7 H 0.11 0.17 0.05 -0.55 8.29 8.07 1ieoA5 TYR 7 HA 0.01 0.04 0.39 -0.75 4.56 4.26 1ieoA5 TYR 7 HB2 0.02 0.01 -0.03 -0.04 3.06 3.02 1ieoA5 TYR 7 HB3 0.02 0.07 0.15 -0.04 2.98 3.18 1ieoA5 TYR 7 HD2 0.01 -0.06 0.07 -0.04 7.15 7.12 1ieoA5 TYR 7 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 1ieoA5 LYS 8 H 0.19 0.25 0.48 -0.55 8.42 8.79 1ieoA5 LYS 8 HA -0.14 0.13 0.61 -0.75 4.32 4.16 1ieoA5 LYS 8 HB2 -0.61 0.05 -0.16 -0.04 1.87 1.11 1ieoA5 LYS 8 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.75 1ieoA5 LYS 8 HG2 -0.08 -0.01 -0.02 -0.04 1.46 1.30 1ieoA5 LYS 8 HG3 -0.05 -0.01 -0.14 -0.04 1.46 1.22 1ieoA5 LYS 8 HD2 -0.11 0.01 0.12 -0.04 1.69 1.66 1ieoA5 LYS 8 HD3 -0.17 0.02 0.05 -0.04 1.68 1.54 1ieoA5 LYS 8 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1ieoA5 LYS 8 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.90 1ieoA5 LEU 9 H 0.15 -0.02 0.28 -0.55 8.37 8.24 1ieoA5 LEU 9 HA -0.05 0.06 0.59 -0.75 4.35 4.19 1ieoA5 LEU 9 HB2 0.07 -0.02 0.16 -0.04 1.64 1.80 1ieoA5 LEU 9 HB3 0.13 0.01 0.20 -0.04 1.64 1.93 1ieoA5 LEU 9 HG -0.43 0.10 -0.21 -0.04 1.64 1.06 1ieoA5 LEU 9 HD13 -0.07 -0.02 0.09 -0.04 0.93 0.89 1ieoA5 LEU 9 HD23 0.18 -0.01 -0.00 -0.04 0.89 1.02 1ieoA5 CYS 10 H -0.19 0.15 0.25 -0.55 8.50 8.16 1ieoA5 CYS 10 HA -0.08 0.10 0.86 -0.75 4.58 4.70 1ieoA5 CYS 10 HB2 -0.09 0.02 0.04 -0.04 2.97 2.90 1ieoA5 CYS 10 HB3 -0.05 -0.03 -0.01 -0.04 2.97 2.84 1ieoA5 HIS 11 H 0.06 0.17 -0.17 -0.55 8.41 7.92 1ieoA5 HIS 11 HA 0.01 0.20 0.55 -0.75 4.63 4.63 1ieoA5 HIS 11 HB2 0.01 -0.16 0.06 -0.04 3.26 3.13 1ieoA5 HIS 11 HB3 0.01 0.04 0.14 -0.04 3.20 3.34 1ieoA5 HIS 11 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.87 1ieoA5 HIS 11 HE1 0.03 0.06 -0.16 -0.04 7.75 7.64 1ieoA5 CYS 13 H 0.08 0.08 0.02 -0.55 8.50 8.14 1ieoA5 CYS 13 HA -0.02 0.00 0.03 -0.75 4.58 3.83 1ieoA5 CYS 13 HB2 0.01 0.02 0.01 -0.04 2.97 2.97 1ieoA5 CYS 13 HB3 -0.01 -0.02 0.01 -0.04 2.97 2.91