============================================================================= 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 9.159 -2.956 7.003 -99.200 -91.000 HIS 11 0.900 -4.666 -1.865 2.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA6 VAL 1 HA 0.01 -0.04 0.15 -0.75 4.13 3.50 1ieoA6 VAL 1 HB 0.02 -0.01 -0.05 -0.04 2.12 2.04 1ieoA6 VAL 1 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1ieoA6 VAL 1 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1ieoA6 GLY 2 H 0.01 0.12 0.05 -0.55 8.43 8.06 1ieoA6 GLY 2 HA2 0.01 -0.04 0.30 -0.51 4.01 3.76 1ieoA6 GLY 2 HA3 0.01 0.09 0.48 -0.51 4.01 4.08 1ieoA6 VAL 3 H 0.00 0.06 0.15 -0.55 8.24 7.90 1ieoA6 VAL 3 HA 0.01 0.23 0.61 -0.75 4.13 4.23 1ieoA6 VAL 3 HB -0.00 -0.02 0.10 -0.04 2.12 2.15 1ieoA6 VAL 3 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 1ieoA6 VAL 3 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.82 1ieoA6 CYS 4 H 0.00 0.53 0.32 -0.55 8.50 8.80 1ieoA6 CYS 4 HA 0.00 0.17 0.73 -0.75 4.58 4.72 1ieoA6 CYS 4 HB2 0.02 0.15 -0.11 -0.04 2.97 2.99 1ieoA6 CYS 4 HB3 0.02 -0.12 0.47 -0.04 2.97 3.30 1ieoA6 CYS 5 H -0.03 0.20 -0.18 -0.55 8.50 7.95 1ieoA6 CYS 5 HA -0.09 0.28 0.91 -0.75 4.58 4.93 1ieoA6 CYS 5 HB2 -0.07 -0.05 0.02 -0.04 2.97 2.84 1ieoA6 CYS 5 HB3 -0.05 0.01 0.16 -0.04 2.97 3.05 1ieoA6 GLY 6 H -0.08 0.59 0.06 -0.55 8.43 8.44 1ieoA6 GLY 6 HA2 -0.23 0.10 0.40 -0.51 4.01 3.77 1ieoA6 GLY 6 HA3 -0.09 -0.01 0.32 -0.51 4.01 3.72 1ieoA6 TYR 7 H 0.08 0.19 0.06 -0.55 8.29 8.07 1ieoA6 TYR 7 HA -0.01 0.12 0.52 -0.75 4.56 4.43 1ieoA6 TYR 7 HB2 -0.00 0.02 0.11 -0.04 3.06 3.15 1ieoA6 TYR 7 HB3 -0.00 0.02 0.20 -0.04 2.98 3.16 1ieoA6 TYR 7 HD2 -0.00 0.01 0.04 -0.04 7.15 7.16 1ieoA6 TYR 7 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 1ieoA6 LYS 8 H 0.00 0.18 -0.97 -0.55 8.42 7.07 1ieoA6 LYS 8 HA 0.05 0.09 0.55 -0.75 4.32 4.26 1ieoA6 LYS 8 HB2 0.06 0.04 -0.21 -0.04 1.87 1.72 1ieoA6 LYS 8 HB3 0.04 0.02 0.03 -0.04 1.79 1.85 1ieoA6 LYS 8 HG2 0.05 -0.04 0.07 -0.04 1.46 1.50 1ieoA6 LYS 8 HG3 0.04 0.00 0.06 -0.04 1.46 1.53 1ieoA6 LYS 8 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 1ieoA6 LYS 8 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 1ieoA6 LYS 8 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1ieoA6 LYS 8 HE3 0.04 0.14 0.01 -0.04 2.99 3.14 1ieoA6 LEU 9 H -0.00 0.12 -0.02 -0.55 8.37 7.92 1ieoA6 LEU 9 HA -0.06 0.05 0.31 -0.75 4.35 3.89 1ieoA6 LEU 9 HB2 0.12 0.17 -0.08 -0.04 1.64 1.81 1ieoA6 LEU 9 HB3 -0.01 -0.11 0.10 -0.04 1.64 1.58 1ieoA6 LEU 9 HG 0.06 -0.05 -0.26 -0.04 1.64 1.34 1ieoA6 LEU 9 HD13 0.15 0.01 -0.07 -0.04 0.93 0.99 1ieoA6 LEU 9 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 1ieoA6 CYS 10 H -0.56 0.14 0.02 -0.55 8.50 7.54 1ieoA6 CYS 10 HA -0.19 0.18 0.64 -0.75 4.58 4.46 1ieoA6 CYS 10 HB2 -0.22 -0.02 0.10 -0.04 2.97 2.79 1ieoA6 CYS 10 HB3 -0.15 0.03 0.04 -0.04 2.97 2.84 1ieoA6 HIS 11 H -0.11 0.28 -0.62 -0.55 8.41 7.42 1ieoA6 HIS 11 HA -0.00 0.20 0.48 -0.75 4.63 4.55 1ieoA6 HIS 11 HB2 -0.00 -0.00 0.15 -0.04 3.26 3.37 1ieoA6 HIS 11 HB3 -0.00 0.07 0.11 -0.04 3.20 3.33 1ieoA6 HIS 11 HD2 -0.00 0.07 -0.14 -0.04 6.97 6.86 1ieoA6 HIS 11 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1ieoA6 CYS 13 H 0.10 -0.07 0.04 -0.55 8.50 8.02 1ieoA6 CYS 13 HA 0.12 0.09 0.04 -0.75 4.58 4.08 1ieoA6 CYS 13 HB2 0.04 -0.00 0.08 -0.04 2.97 3.05 1ieoA6 CYS 13 HB3 0.04 -0.04 0.05 -0.04 2.97 2.98