============================================================================= 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 7.206 -3.213 8.507 -99.200 -91.000 HIS 11 0.900 -4.655 -3.108 0.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA13 VAL 1 HA 0.01 -0.13 0.20 -0.75 4.13 3.45 1ieoA13 VAL 1 HB 0.01 -0.03 0.02 -0.04 2.12 2.08 1ieoA13 VAL 1 HG13 0.01 0.06 -0.16 -0.04 0.97 0.84 1ieoA13 VAL 1 HG23 0.01 -0.01 0.02 -0.04 0.95 0.92 1ieoA13 GLY 2 H 0.01 0.01 0.03 -0.55 8.43 7.94 1ieoA13 GLY 2 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 1ieoA13 GLY 2 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1ieoA13 VAL 3 H 0.01 0.03 0.13 -0.55 8.24 7.87 1ieoA13 VAL 3 HA 0.03 0.15 0.53 -0.75 4.13 4.09 1ieoA13 VAL 3 HB 0.02 0.03 0.12 -0.04 2.12 2.26 1ieoA13 VAL 3 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 1ieoA13 VAL 3 HG23 0.03 -0.09 0.14 -0.04 0.95 0.99 1ieoA13 CYS 4 H 0.01 0.13 0.17 -0.55 8.50 8.27 1ieoA13 CYS 4 HA 0.00 0.10 0.45 -0.75 4.58 4.39 1ieoA13 CYS 4 HB2 0.00 0.17 -0.25 -0.04 2.97 2.85 1ieoA13 CYS 4 HB3 -0.02 -0.08 0.02 -0.04 2.97 2.86 1ieoA13 CYS 5 H 0.00 0.11 0.05 -0.55 8.50 8.12 1ieoA13 CYS 5 HA -0.05 0.26 0.83 -0.75 4.58 4.87 1ieoA13 CYS 5 HB2 0.00 -0.17 0.19 -0.04 2.97 2.95 1ieoA13 CYS 5 HB3 0.01 0.07 0.25 -0.04 2.97 3.26 1ieoA13 GLY 6 H -0.01 0.43 0.09 -0.55 8.43 8.40 1ieoA13 GLY 6 HA2 0.09 0.13 0.57 -0.51 4.01 4.30 1ieoA13 GLY 6 HA3 0.14 -0.07 0.37 -0.51 4.01 3.94 1ieoA13 TYR 7 H -0.01 -0.19 0.24 -0.55 8.29 7.77 1ieoA13 TYR 7 HA -0.02 0.17 0.49 -0.75 4.56 4.45 1ieoA13 TYR 7 HB2 -0.01 0.02 0.05 -0.04 3.06 3.08 1ieoA13 TYR 7 HB3 -0.01 0.12 -0.16 -0.04 2.98 2.89 1ieoA13 TYR 7 HD2 -0.01 -0.05 -0.10 -0.04 7.15 6.95 1ieoA13 TYR 7 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 1ieoA13 LYS 8 H -0.64 -0.16 0.24 -0.55 8.42 7.31 1ieoA13 LYS 8 HA -0.28 0.17 0.66 -0.75 4.32 4.12 1ieoA13 LYS 8 HB2 -0.38 -0.06 0.18 -0.04 1.87 1.57 1ieoA13 LYS 8 HB3 -0.25 0.05 0.05 -0.04 1.79 1.59 1ieoA13 LYS 8 HG2 -1.88 -0.09 0.06 -0.04 1.46 -0.48 1ieoA13 LYS 8 HG3 -0.45 0.03 0.04 -0.04 1.46 1.04 1ieoA13 LYS 8 HD2 -0.37 0.05 -0.09 -0.04 1.69 1.23 1ieoA13 LYS 8 HD3 -0.19 0.01 -0.02 -0.04 1.68 1.44 1ieoA13 LYS 8 HE2 -0.15 0.02 0.06 -0.04 2.99 2.88 1ieoA13 LYS 8 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 1ieoA13 LEU 9 H -0.19 -0.05 0.16 -0.55 8.37 7.75 1ieoA13 LEU 9 HA -0.14 0.20 0.63 -0.75 4.35 4.29 1ieoA13 LEU 9 HB2 -0.12 0.01 0.11 -0.04 1.64 1.60 1ieoA13 LEU 9 HB3 -0.10 0.08 -0.09 -0.04 1.64 1.49 1ieoA13 LEU 9 HG -0.13 -0.16 0.01 -0.04 1.64 1.32 1ieoA13 LEU 9 HD13 -0.08 0.02 -0.20 -0.04 0.93 0.63 1ieoA13 LEU 9 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1ieoA13 CYS 10 H -0.30 0.20 0.08 -0.55 8.50 7.94 1ieoA13 CYS 10 HA -0.14 0.22 0.28 -0.75 4.58 4.19 1ieoA13 CYS 10 HB2 -0.40 0.03 -0.14 -0.04 2.97 2.41 1ieoA13 CYS 10 HB3 -0.18 -0.12 0.06 -0.04 2.97 2.69 1ieoA13 HIS 11 H -0.04 0.07 -0.02 -0.55 8.41 7.87 1ieoA13 HIS 11 HA -0.00 0.08 0.22 -0.75 4.63 4.18 1ieoA13 HIS 11 HB2 -0.01 0.13 0.31 -0.04 3.26 3.66 1ieoA13 HIS 11 HB3 -0.00 0.05 0.09 -0.04 3.20 3.30 1ieoA13 HIS 11 HD2 -0.01 0.04 -0.05 -0.04 6.97 6.91 1ieoA13 HIS 11 HE1 -0.00 0.03 -0.09 -0.04 7.75 7.64 1ieoA13 CYS 13 H 0.01 -0.05 -0.27 -0.55 8.50 7.65 1ieoA13 CYS 13 HA -0.02 -0.00 -0.16 -0.75 4.58 3.64 1ieoA13 CYS 13 HB2 0.00 0.00 0.01 -0.04 2.97 2.94 1ieoA13 CYS 13 HB3 -0.01 -0.04 0.00 -0.04 2.97 2.88