============================================================================= 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 6.740 1.835 8.865 -99.200 -91.000 HIS 11 0.900 -4.649 -2.158 2.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA3 VAL 1 HA 0.01 -0.13 0.20 -0.75 4.13 3.46 1ieoA3 VAL 1 HB 0.02 -0.02 -0.02 -0.04 2.12 2.06 1ieoA3 VAL 1 HG13 0.02 0.05 -0.13 -0.04 0.97 0.87 1ieoA3 VAL 1 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1ieoA3 GLY 2 H 0.01 0.01 0.03 -0.55 8.43 7.94 1ieoA3 GLY 2 HA2 0.01 0.07 0.41 -0.51 4.01 3.99 1ieoA3 GLY 2 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 1ieoA3 VAL 3 H 0.01 0.03 0.15 -0.55 8.24 7.89 1ieoA3 VAL 3 HA 0.02 0.28 0.59 -0.75 4.13 4.26 1ieoA3 VAL 3 HB 0.00 0.02 0.12 -0.04 2.12 2.22 1ieoA3 VAL 3 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 1ieoA3 VAL 3 HG23 -0.00 -0.06 0.06 -0.04 0.95 0.90 1ieoA3 CYS 4 H 0.02 0.47 0.25 -0.55 8.50 8.70 1ieoA3 CYS 4 HA 0.04 0.19 0.68 -0.75 4.58 4.73 1ieoA3 CYS 4 HB2 0.05 0.15 0.13 -0.04 2.97 3.26 1ieoA3 CYS 4 HB3 0.07 -0.25 -0.27 -0.04 2.97 2.48 1ieoA3 CYS 5 H 0.01 0.11 -0.10 -0.55 8.50 7.97 1ieoA3 CYS 5 HA -0.01 0.23 0.73 -0.75 4.58 4.78 1ieoA3 CYS 5 HB2 -0.02 -0.04 0.12 -0.04 2.97 2.99 1ieoA3 CYS 5 HB3 -0.01 0.02 0.20 -0.04 2.97 3.14 1ieoA3 GLY 6 H 0.04 0.72 0.18 -0.55 8.43 8.82 1ieoA3 GLY 6 HA2 0.05 -0.08 0.33 -0.51 4.01 3.79 1ieoA3 GLY 6 HA3 0.06 0.15 0.52 -0.51 4.01 4.22 1ieoA3 TYR 7 H 0.10 0.13 0.10 -0.55 8.29 8.07 1ieoA3 TYR 7 HA 0.01 0.00 0.36 -0.75 4.56 4.18 1ieoA3 TYR 7 HB2 0.01 -0.05 -0.11 -0.04 3.06 2.87 1ieoA3 TYR 7 HB3 0.01 0.26 0.00 -0.04 2.98 3.20 1ieoA3 TYR 7 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1ieoA3 TYR 7 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 1ieoA3 LYS 8 H 0.05 0.15 -1.04 -0.55 8.42 7.04 1ieoA3 LYS 8 HA -0.09 0.04 0.49 -0.75 4.32 4.01 1ieoA3 LYS 8 HB2 0.01 0.09 -0.19 -0.04 1.87 1.74 1ieoA3 LYS 8 HB3 0.07 0.07 0.08 -0.04 1.79 1.97 1ieoA3 LYS 8 HG2 0.02 -0.08 0.03 -0.04 1.46 1.40 1ieoA3 LYS 8 HG3 -0.04 0.00 0.06 -0.04 1.46 1.45 1ieoA3 LYS 8 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1ieoA3 LYS 8 HD3 0.05 -0.05 0.03 -0.04 1.68 1.67 1ieoA3 LYS 8 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 1ieoA3 LYS 8 HE3 0.02 0.11 0.01 -0.04 2.99 3.09 1ieoA3 LEU 9 H -0.00 0.05 -0.04 -0.55 8.37 7.83 1ieoA3 LEU 9 HA 0.02 0.02 0.27 -0.75 4.35 3.91 1ieoA3 LEU 9 HB2 0.28 0.19 -0.14 -0.04 1.64 1.93 1ieoA3 LEU 9 HB3 0.22 -0.09 0.11 -0.04 1.64 1.84 1ieoA3 LEU 9 HG 0.03 -0.06 -0.25 -0.04 1.64 1.32 1ieoA3 LEU 9 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 1ieoA3 LEU 9 HD23 0.03 0.00 0.00 -0.04 0.89 0.89 1ieoA3 CYS 10 H -0.15 0.15 0.03 -0.55 8.50 7.98 1ieoA3 CYS 10 HA -0.07 0.12 0.63 -0.75 4.58 4.51 1ieoA3 CYS 10 HB2 -0.18 -0.01 0.13 -0.04 2.97 2.87 1ieoA3 CYS 10 HB3 -0.13 0.04 0.06 -0.04 2.97 2.90 1ieoA3 HIS 11 H 0.01 0.23 -0.35 -0.55 8.41 7.76 1ieoA3 HIS 11 HA 0.00 0.19 0.48 -0.75 4.63 4.54 1ieoA3 HIS 11 HB2 0.00 0.01 0.02 -0.04 3.26 3.26 1ieoA3 HIS 11 HB3 0.00 0.07 0.09 -0.04 3.20 3.32 1ieoA3 HIS 11 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 1ieoA3 HIS 11 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.58 1ieoA3 CYS 13 H 0.08 -0.01 -0.00 -0.55 8.50 8.02 1ieoA3 CYS 13 HA 0.06 0.08 0.04 -0.75 4.58 4.01 1ieoA3 CYS 13 HB2 0.03 0.01 0.01 -0.04 2.97 2.97 1ieoA3 CYS 13 HB3 0.04 -0.02 0.02 -0.04 2.97 2.97