============================================================================= 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 6.897 -7.643 4.249 -99.200 -91.000 HIS 11 0.900 -4.412 -1.804 3.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA16 VAL 1 HA 0.00 -0.13 0.20 -0.75 4.13 3.45 1ieoA16 VAL 1 HB 0.00 -0.03 0.03 -0.04 2.12 2.08 1ieoA16 VAL 1 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1ieoA16 VAL 1 HG23 0.01 0.06 -0.15 -0.04 0.95 0.82 1ieoA16 GLY 2 H 0.00 0.02 0.02 -0.55 8.43 7.92 1ieoA16 GLY 2 HA2 0.00 0.09 0.44 -0.51 4.01 4.03 1ieoA16 GLY 2 HA3 -0.00 -0.03 0.35 -0.51 4.01 3.82 1ieoA16 VAL 3 H -0.00 0.05 0.14 -0.55 8.24 7.88 1ieoA16 VAL 3 HA -0.00 0.24 0.57 -0.75 4.13 4.19 1ieoA16 VAL 3 HB -0.01 -0.00 0.10 -0.04 2.12 2.16 1ieoA16 VAL 3 HG13 -0.02 -0.02 0.06 -0.04 0.97 0.96 1ieoA16 VAL 3 HG23 -0.04 0.00 -0.08 -0.04 0.95 0.79 1ieoA16 CYS 4 H 0.00 0.59 0.31 -0.55 8.50 8.85 1ieoA16 CYS 4 HA -0.01 0.15 0.78 -0.75 4.58 4.75 1ieoA16 CYS 4 HB2 0.01 0.10 -0.09 -0.04 2.97 2.95 1ieoA16 CYS 4 HB3 0.03 -0.12 0.48 -0.04 2.97 3.32 1ieoA16 CYS 5 H -0.04 0.25 0.01 -0.55 8.50 8.17 1ieoA16 CYS 5 HA -0.07 0.27 1.09 -0.75 4.58 5.11 1ieoA16 CYS 5 HB2 -0.09 -0.01 -0.08 -0.04 2.97 2.75 1ieoA16 CYS 5 HB3 -0.10 0.04 0.08 -0.04 2.97 2.96 1ieoA16 GLY 6 H -0.09 0.37 0.11 -0.55 8.43 8.28 1ieoA16 GLY 6 HA2 -0.16 0.05 0.45 -0.51 4.01 3.83 1ieoA16 GLY 6 HA3 0.00 0.07 0.38 -0.51 4.01 3.95 1ieoA16 TYR 7 H -0.36 0.03 0.04 -0.55 8.29 7.45 1ieoA16 TYR 7 HA -0.00 -0.06 0.38 -0.75 4.56 4.13 1ieoA16 TYR 7 HB2 0.00 0.25 0.10 -0.04 3.06 3.38 1ieoA16 TYR 7 HB3 0.00 -0.01 0.04 -0.04 2.98 2.97 1ieoA16 TYR 7 HD2 -0.00 0.06 -0.15 -0.04 7.15 7.01 1ieoA16 TYR 7 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.79 1ieoA16 LYS 8 H 0.11 0.12 0.09 -0.55 8.42 8.19 1ieoA16 LYS 8 HA 0.07 0.01 0.32 -0.75 4.32 3.96 1ieoA16 LYS 8 HB2 0.07 0.29 0.08 -0.04 1.87 2.27 1ieoA16 LYS 8 HB3 0.05 -0.02 0.15 -0.04 1.79 1.93 1ieoA16 LYS 8 HG2 0.06 -0.01 0.01 -0.04 1.46 1.47 1ieoA16 LYS 8 HG3 0.10 -0.13 -0.29 -0.04 1.46 1.11 1ieoA16 LYS 8 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 1ieoA16 LYS 8 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.60 1ieoA16 LYS 8 HE2 0.05 0.08 -0.04 -0.04 2.99 3.04 1ieoA16 LYS 8 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1ieoA16 LEU 9 H 0.04 -0.07 -1.10 -0.55 8.37 6.68 1ieoA16 LEU 9 HA 0.17 0.01 0.38 -0.75 4.35 4.16 1ieoA16 LEU 9 HB2 0.07 0.18 -0.15 -0.04 1.64 1.70 1ieoA16 LEU 9 HB3 0.06 0.05 -0.09 -0.04 1.64 1.62 1ieoA16 LEU 9 HG 0.12 -0.03 -0.25 -0.04 1.64 1.45 1ieoA16 LEU 9 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.97 1ieoA16 LEU 9 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1ieoA16 CYS 10 H -0.12 0.21 -0.09 -0.55 8.50 7.96 1ieoA16 CYS 10 HA -0.09 0.29 0.74 -0.75 4.58 4.76 1ieoA16 CYS 10 HB2 -0.21 -0.00 0.06 -0.04 2.97 2.77 1ieoA16 CYS 10 HB3 -0.18 0.08 0.03 -0.04 2.97 2.85 1ieoA16 HIS 11 H 0.02 0.44 -0.53 -0.55 8.41 7.80 1ieoA16 HIS 11 HA -0.01 0.20 0.48 -0.75 4.63 4.55 1ieoA16 HIS 11 HB2 -0.01 -0.06 0.15 -0.04 3.26 3.31 1ieoA16 HIS 11 HB3 -0.01 0.10 0.12 -0.04 3.20 3.37 1ieoA16 HIS 11 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 1ieoA16 HIS 11 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.63 1ieoA16 CYS 13 H 0.12 -0.03 0.06 -0.55 8.50 8.11 1ieoA16 CYS 13 HA 0.08 -0.03 -0.01 -0.75 4.58 3.87 1ieoA16 CYS 13 HB2 0.02 0.02 0.05 -0.04 2.97 3.02 1ieoA16 CYS 13 HB3 0.02 0.00 0.00 -0.04 2.97 2.95