============================================================================= 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 8.661 -6.010 5.337 -99.200 -91.000 HIS 11 0.900 -4.406 -1.743 3.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA17 VAL 1 HA 0.00 -0.04 0.17 -0.75 4.13 3.51 1ieoA17 VAL 1 HB 0.01 -0.04 0.03 -0.04 2.12 2.07 1ieoA17 VAL 1 HG13 0.01 0.04 -0.05 -0.04 0.97 0.92 1ieoA17 VAL 1 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1ieoA17 GLY 2 H 0.00 0.13 0.07 -0.55 8.43 8.08 1ieoA17 GLY 2 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.77 1ieoA17 GLY 2 HA3 -0.00 0.05 0.46 -0.51 4.01 4.01 1ieoA17 VAL 3 H -0.01 0.03 0.18 -0.55 8.24 7.90 1ieoA17 VAL 3 HA -0.00 0.18 0.54 -0.75 4.13 4.10 1ieoA17 VAL 3 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 1ieoA17 VAL 3 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 1ieoA17 VAL 3 HG23 -0.03 -0.05 0.07 -0.04 0.95 0.90 1ieoA17 CYS 4 H -0.02 0.38 0.20 -0.55 8.50 8.52 1ieoA17 CYS 4 HA -0.01 0.21 0.64 -0.75 4.58 4.66 1ieoA17 CYS 4 HB2 0.02 0.21 0.11 -0.04 2.97 3.27 1ieoA17 CYS 4 HB3 0.03 -0.40 -0.43 -0.04 2.97 2.14 1ieoA17 CYS 5 H -0.05 0.15 0.01 -0.55 8.50 8.06 1ieoA17 CYS 5 HA -0.10 0.32 1.00 -0.75 4.58 5.05 1ieoA17 CYS 5 HB2 -0.08 -0.07 0.01 -0.04 2.97 2.79 1ieoA17 CYS 5 HB3 -0.09 0.03 0.03 -0.04 2.97 2.91 1ieoA17 GLY 6 H -0.12 0.17 -0.01 -0.55 8.43 7.93 1ieoA17 GLY 6 HA2 -0.32 0.18 0.72 -0.51 4.01 4.07 1ieoA17 GLY 6 HA3 -0.14 -0.02 0.30 -0.51 4.01 3.63 1ieoA17 TYR 7 H -0.01 -0.02 0.11 -0.55 8.29 7.82 1ieoA17 TYR 7 HA -0.02 0.20 0.67 -0.75 4.56 4.65 1ieoA17 TYR 7 HB2 -0.01 -0.10 0.06 -0.04 3.06 2.97 1ieoA17 TYR 7 HB3 -0.01 0.04 0.01 -0.04 2.98 2.98 1ieoA17 TYR 7 HD2 -0.01 -0.05 -0.04 -0.04 7.15 7.01 1ieoA17 TYR 7 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 1ieoA17 LYS 8 H 0.12 -0.04 0.16 -0.55 8.42 8.10 1ieoA17 LYS 8 HA 0.03 0.25 0.84 -0.75 4.32 4.69 1ieoA17 LYS 8 HB2 0.06 0.04 0.03 -0.04 1.87 1.95 1ieoA17 LYS 8 HB3 0.05 -0.10 0.19 -0.04 1.79 1.89 1ieoA17 LYS 8 HG2 0.04 0.01 -0.19 -0.04 1.46 1.27 1ieoA17 LYS 8 HG3 0.03 0.04 0.03 -0.04 1.46 1.52 1ieoA17 LYS 8 HD2 0.03 -0.02 0.00 -0.04 1.69 1.67 1ieoA17 LYS 8 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1ieoA17 LYS 8 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1ieoA17 LYS 8 HE3 0.03 -0.02 0.00 -0.04 2.99 2.95 1ieoA17 LEU 9 H 0.03 0.01 0.16 -0.55 8.37 8.03 1ieoA17 LEU 9 HA -0.00 0.08 0.50 -0.75 4.35 4.18 1ieoA17 LEU 9 HB2 0.05 -0.01 0.14 -0.04 1.64 1.78 1ieoA17 LEU 9 HB3 0.02 -0.01 0.19 -0.04 1.64 1.80 1ieoA17 LEU 9 HG 0.07 0.02 0.00 -0.04 1.64 1.69 1ieoA17 LEU 9 HD13 0.08 0.02 -0.23 -0.04 0.93 0.75 1ieoA17 LEU 9 HD23 0.19 0.00 -0.01 -0.04 0.89 1.03 1ieoA17 CYS 10 H -0.56 0.22 0.11 -0.55 8.50 7.72 1ieoA17 CYS 10 HA -0.19 0.15 0.50 -0.75 4.58 4.29 1ieoA17 CYS 10 HB2 -0.21 0.10 0.00 -0.04 2.97 2.83 1ieoA17 CYS 10 HB3 -0.16 0.01 -0.04 -0.04 2.97 2.74 1ieoA17 HIS 11 H -0.10 0.25 -0.41 -0.55 8.41 7.61 1ieoA17 HIS 11 HA -0.01 0.21 0.46 -0.75 4.63 4.54 1ieoA17 HIS 11 HB2 -0.00 -0.08 0.05 -0.04 3.26 3.19 1ieoA17 HIS 11 HB3 -0.00 0.08 0.10 -0.04 3.20 3.34 1ieoA17 HIS 11 HD2 0.00 0.01 -0.18 -0.04 6.97 6.76 1ieoA17 HIS 11 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 1ieoA17 CYS 13 H 0.09 -0.03 -0.02 -0.55 8.50 8.00 1ieoA17 CYS 13 HA 0.08 -0.01 -0.00 -0.75 4.58 3.89 1ieoA17 CYS 13 HB2 0.02 0.03 0.01 -0.04 2.97 2.98 1ieoA17 CYS 13 HB3 0.03 -0.03 0.01 -0.04 2.97 2.94