============================================================================= 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 4.349 3.172 6.991 -99.200 -91.000 HIS 11 0.900 -4.673 -1.666 2.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA14 VAL 1 HA -0.01 -0.04 0.18 -0.75 4.13 3.51 1ieoA14 VAL 1 HB 0.00 -0.04 0.03 -0.04 2.12 2.07 1ieoA14 VAL 1 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1ieoA14 VAL 1 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 1ieoA14 GLY 2 H 0.00 0.10 0.07 -0.55 8.43 8.05 1ieoA14 GLY 2 HA2 0.00 -0.06 0.32 -0.51 4.01 3.76 1ieoA14 GLY 2 HA3 -0.00 0.05 0.43 -0.51 4.01 3.97 1ieoA14 VAL 3 H 0.00 0.02 0.17 -0.55 8.24 7.88 1ieoA14 VAL 3 HA 0.02 0.20 0.56 -0.75 4.13 4.15 1ieoA14 VAL 3 HB 0.01 -0.01 0.12 -0.04 2.12 2.19 1ieoA14 VAL 3 HG13 -0.00 0.00 -0.00 -0.04 0.97 0.93 1ieoA14 VAL 3 HG23 -0.00 -0.07 0.10 -0.04 0.95 0.94 1ieoA14 CYS 4 H 0.01 0.24 0.22 -0.55 8.50 8.41 1ieoA14 CYS 4 HA -0.00 0.17 0.56 -0.75 4.58 4.55 1ieoA14 CYS 4 HB2 0.01 0.24 -0.15 -0.04 2.97 3.03 1ieoA14 CYS 4 HB3 0.05 -0.37 0.25 -0.04 2.97 2.85 1ieoA14 CYS 5 H -0.00 0.12 0.11 -0.55 8.50 8.18 1ieoA14 CYS 5 HA -0.04 0.24 0.89 -0.75 4.58 4.92 1ieoA14 CYS 5 HB2 -0.03 -0.05 0.13 -0.04 2.97 2.99 1ieoA14 CYS 5 HB3 -0.01 0.04 0.11 -0.04 2.97 3.07 1ieoA14 GLY 6 H -0.01 0.32 0.18 -0.55 8.43 8.38 1ieoA14 GLY 6 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1ieoA14 GLY 6 HA3 0.03 0.20 0.72 -0.51 4.01 4.45 1ieoA14 TYR 7 H 0.12 0.34 -0.30 -0.55 8.29 7.90 1ieoA14 TYR 7 HA -0.01 0.15 0.61 -0.75 4.56 4.56 1ieoA14 TYR 7 HB2 -0.01 0.01 -0.01 -0.04 3.06 3.02 1ieoA14 TYR 7 HB3 -0.01 0.12 0.16 -0.04 2.98 3.21 1ieoA14 TYR 7 HD2 0.00 0.00 0.05 -0.04 7.15 7.17 1ieoA14 TYR 7 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 1ieoA14 LYS 8 H -0.05 0.42 -0.58 -0.55 8.42 7.65 1ieoA14 LYS 8 HA -0.08 0.01 0.27 -0.75 4.32 3.76 1ieoA14 LYS 8 HB2 -0.25 0.22 0.10 -0.04 1.87 1.90 1ieoA14 LYS 8 HB3 -0.12 -0.04 0.13 -0.04 1.79 1.72 1ieoA14 LYS 8 HG2 -0.14 -0.01 -0.00 -0.04 1.46 1.27 1ieoA14 LYS 8 HG3 -0.31 -0.07 -0.33 -0.04 1.46 0.71 1ieoA14 LYS 8 HD2 -0.16 -0.02 -0.02 -0.04 1.69 1.45 1ieoA14 LYS 8 HD3 -0.20 -0.02 -0.04 -0.04 1.68 1.38 1ieoA14 LYS 8 HE2 -0.39 0.06 -0.05 -0.04 2.99 2.57 1ieoA14 LYS 8 HE3 -0.29 -0.03 -0.03 -0.04 2.99 2.59 1ieoA14 LEU 9 H -0.02 0.07 -1.05 -0.55 8.37 6.82 1ieoA14 LEU 9 HA -0.08 0.12 0.52 -0.75 4.35 4.16 1ieoA14 LEU 9 HB2 0.08 0.09 -0.12 -0.04 1.64 1.64 1ieoA14 LEU 9 HB3 0.04 -0.13 -0.05 -0.04 1.64 1.46 1ieoA14 LEU 9 HG 0.00 0.02 -0.53 -0.04 1.64 1.09 1ieoA14 LEU 9 HD13 0.12 0.01 -0.05 -0.04 0.93 0.96 1ieoA14 LEU 9 HD23 0.12 0.00 0.06 -0.04 0.89 1.03 1ieoA14 CYS 10 H -0.72 0.23 -0.09 -0.55 8.50 7.38 1ieoA14 CYS 10 HA -0.15 0.08 0.48 -0.75 4.58 4.23 1ieoA14 CYS 10 HB2 -0.18 0.04 0.06 -0.04 2.97 2.84 1ieoA14 CYS 10 HB3 -0.11 0.05 0.08 -0.04 2.97 2.95 1ieoA14 HIS 11 H -0.11 0.19 -0.58 -0.55 8.41 7.37 1ieoA14 HIS 11 HA 0.01 0.22 0.46 -0.75 4.63 4.57 1ieoA14 HIS 11 HB2 0.02 -0.02 0.08 -0.04 3.26 3.31 1ieoA14 HIS 11 HB3 0.01 0.09 0.08 -0.04 3.20 3.35 1ieoA14 HIS 11 HD2 0.03 0.09 -0.13 -0.04 6.97 6.92 1ieoA14 HIS 11 HE1 0.01 0.04 -0.04 -0.04 7.75 7.71 1ieoA14 CYS 13 H 0.10 -0.09 -0.06 -0.55 8.50 7.90 1ieoA14 CYS 13 HA 0.14 0.04 -0.05 -0.75 4.58 3.96 1ieoA14 CYS 13 HB2 0.06 -0.00 0.02 -0.04 2.97 3.00 1ieoA14 CYS 13 HB3 0.12 0.01 0.02 -0.04 2.97 3.07