============================================================================= 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 7.727 -1.049 7.476 -99.200 -91.000 HIS 11 0.900 -3.935 -1.555 3.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA15 VAL 1 HA 0.01 -0.04 0.18 -0.75 4.13 3.52 1ieoA15 VAL 1 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 1ieoA15 VAL 1 HG13 0.02 0.04 -0.05 -0.04 0.97 0.94 1ieoA15 VAL 1 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1ieoA15 GLY 2 H 0.01 0.13 0.07 -0.55 8.43 8.09 1ieoA15 GLY 2 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 1ieoA15 GLY 2 HA3 0.01 0.05 0.47 -0.51 4.01 4.03 1ieoA15 VAL 3 H 0.01 0.03 0.18 -0.55 8.24 7.91 1ieoA15 VAL 3 HA 0.02 0.19 0.54 -0.75 4.13 4.13 1ieoA15 VAL 3 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 1ieoA15 VAL 3 HG13 -0.00 -0.00 0.00 -0.04 0.97 0.92 1ieoA15 VAL 3 HG23 -0.01 -0.04 0.08 -0.04 0.95 0.93 1ieoA15 CYS 4 H 0.01 0.37 0.19 -0.55 8.50 8.52 1ieoA15 CYS 4 HA 0.03 0.19 0.61 -0.75 4.58 4.66 1ieoA15 CYS 4 HB2 0.05 0.22 0.10 -0.04 2.97 3.29 1ieoA15 CYS 4 HB3 0.08 -0.38 -0.43 -0.04 2.97 2.21 1ieoA15 CYS 5 H -0.01 0.15 -0.03 -0.55 8.50 8.06 1ieoA15 CYS 5 HA -0.04 0.29 0.95 -0.75 4.58 5.03 1ieoA15 CYS 5 HB2 -0.04 -0.07 0.09 -0.04 2.97 2.90 1ieoA15 CYS 5 HB3 -0.03 0.01 0.18 -0.04 2.97 3.09 1ieoA15 GLY 6 H 0.02 0.77 0.31 -0.55 8.43 8.98 1ieoA15 GLY 6 HA2 -0.13 0.08 0.51 -0.51 4.01 3.96 1ieoA15 GLY 6 HA3 -0.11 0.03 0.22 -0.51 4.01 3.63 1ieoA15 TYR 7 H -0.36 0.16 0.07 -0.55 8.29 7.61 1ieoA15 TYR 7 HA -0.00 0.04 0.40 -0.75 4.56 4.24 1ieoA15 TYR 7 HB2 0.01 -0.01 0.24 -0.04 3.06 3.26 1ieoA15 TYR 7 HB3 0.00 0.03 0.09 -0.04 2.98 3.06 1ieoA15 TYR 7 HD2 0.00 0.06 -0.14 -0.04 7.15 7.03 1ieoA15 TYR 7 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 1ieoA15 LYS 8 H 0.18 0.17 0.51 -0.55 8.42 8.73 1ieoA15 LYS 8 HA 0.03 0.12 0.54 -0.75 4.32 4.26 1ieoA15 LYS 8 HB2 0.04 -0.00 0.05 -0.04 1.87 1.91 1ieoA15 LYS 8 HB3 0.06 0.06 -0.13 -0.04 1.79 1.74 1ieoA15 LYS 8 HG2 0.09 -0.08 0.06 -0.04 1.46 1.49 1ieoA15 LYS 8 HG3 0.06 0.03 -0.11 -0.04 1.46 1.41 1ieoA15 LYS 8 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 1ieoA15 LYS 8 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 1ieoA15 LYS 8 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.92 1ieoA15 LYS 8 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1ieoA15 LEU 9 H 0.11 -0.06 0.33 -0.55 8.37 8.20 1ieoA15 LEU 9 HA 0.04 0.08 0.64 -0.75 4.35 4.36 1ieoA15 LEU 9 HB2 0.13 0.06 0.19 -0.04 1.64 1.97 1ieoA15 LEU 9 HB3 0.27 -0.02 0.03 -0.04 1.64 1.89 1ieoA15 LEU 9 HG 0.08 -0.08 0.09 -0.04 1.64 1.70 1ieoA15 LEU 9 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 1ieoA15 LEU 9 HD23 0.14 0.02 -0.04 -0.04 0.89 0.96 1ieoA15 CYS 10 H -0.64 0.18 0.07 -0.55 8.50 7.56 1ieoA15 CYS 10 HA -0.16 0.14 0.53 -0.75 4.58 4.34 1ieoA15 CYS 10 HB2 -0.19 0.03 0.06 -0.04 2.97 2.84 1ieoA15 CYS 10 HB3 -0.13 -0.01 -0.01 -0.04 2.97 2.78 1ieoA15 HIS 11 H -0.07 0.24 -0.37 -0.55 8.41 7.66 1ieoA15 HIS 11 HA 0.01 0.23 0.52 -0.75 4.63 4.63 1ieoA15 HIS 11 HB2 0.01 -0.07 0.07 -0.04 3.26 3.23 1ieoA15 HIS 11 HB3 0.01 0.08 0.10 -0.04 3.20 3.35 1ieoA15 HIS 11 HD2 0.02 0.06 -0.21 -0.04 6.97 6.79 1ieoA15 HIS 11 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 1ieoA15 CYS 13 H 0.12 -0.03 -0.01 -0.55 8.50 8.03 1ieoA15 CYS 13 HA 0.10 -0.00 0.01 -0.75 4.58 3.93 1ieoA15 CYS 13 HB2 0.03 0.02 0.01 -0.04 2.97 2.99 1ieoA15 CYS 13 HB3 0.04 -0.02 0.01 -0.04 2.97 2.95