============================================================================= 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 6.186 2.402 3.222 -99.200 -91.000 HIS 11 0.900 -4.784 -3.215 0.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA4 VAL 1 HA -0.01 -0.04 0.18 -0.75 4.13 3.50 1ieoA4 VAL 1 HB 0.00 -0.05 0.00 -0.04 2.12 2.03 1ieoA4 VAL 1 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 1ieoA4 VAL 1 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1ieoA4 GLY 2 H 0.01 0.10 0.06 -0.55 8.43 8.05 1ieoA4 GLY 2 HA2 0.02 -0.06 0.31 -0.51 4.01 3.77 1ieoA4 GLY 2 HA3 0.02 0.07 0.46 -0.51 4.01 4.04 1ieoA4 VAL 3 H 0.04 0.03 0.15 -0.55 8.24 7.91 1ieoA4 VAL 3 HA 0.06 0.11 0.55 -0.75 4.13 4.09 1ieoA4 VAL 3 HB 0.04 0.00 0.13 -0.04 2.12 2.25 1ieoA4 VAL 3 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 1ieoA4 VAL 3 HG23 0.05 -0.11 0.17 -0.04 0.95 1.02 1ieoA4 CYS 4 H 0.07 0.05 0.26 -0.55 8.50 8.34 1ieoA4 CYS 4 HA 0.29 0.10 0.47 -0.75 4.58 4.69 1ieoA4 CYS 4 HB2 0.02 0.23 -0.24 -0.04 2.97 2.94 1ieoA4 CYS 4 HB3 0.04 -0.10 0.11 -0.04 2.97 2.98 1ieoA4 CYS 5 H 0.07 0.09 0.12 -0.55 8.50 8.23 1ieoA4 CYS 5 HA 0.00 0.12 0.54 -0.75 4.58 4.48 1ieoA4 CYS 5 HB2 0.02 -0.19 0.21 -0.04 2.97 2.97 1ieoA4 CYS 5 HB3 0.01 0.08 0.25 -0.04 2.97 3.28 1ieoA4 GLY 6 H 0.04 0.24 0.00 -0.55 8.43 8.16 1ieoA4 GLY 6 HA2 -0.08 0.06 0.27 -0.51 4.01 3.75 1ieoA4 GLY 6 HA3 -0.20 0.08 0.28 -0.51 4.01 3.66 1ieoA4 TYR 7 H 0.09 0.14 -0.00 -0.55 8.29 7.96 1ieoA4 TYR 7 HA -0.01 0.12 0.50 -0.75 4.56 4.42 1ieoA4 TYR 7 HB2 -0.02 -0.01 0.23 -0.04 3.06 3.23 1ieoA4 TYR 7 HB3 -0.01 0.03 0.06 -0.04 2.98 3.01 1ieoA4 TYR 7 HD2 -0.01 0.05 0.02 -0.04 7.15 7.18 1ieoA4 TYR 7 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 1ieoA4 LYS 8 H 0.14 0.14 0.01 -0.55 8.42 8.16 1ieoA4 LYS 8 HA 0.02 0.13 0.46 -0.75 4.32 4.18 1ieoA4 LYS 8 HB2 0.05 0.15 -0.13 -0.04 1.87 1.90 1ieoA4 LYS 8 HB3 0.04 -0.10 0.05 -0.04 1.79 1.74 1ieoA4 LYS 8 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.20 1ieoA4 LYS 8 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1ieoA4 LYS 8 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1ieoA4 LYS 8 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1ieoA4 LYS 8 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 1ieoA4 LYS 8 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1ieoA4 LEU 9 H 0.03 0.14 0.18 -0.55 8.37 8.17 1ieoA4 LEU 9 HA -0.05 0.12 0.78 -0.75 4.35 4.45 1ieoA4 LEU 9 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 1ieoA4 LEU 9 HB3 -0.01 0.00 0.13 -0.04 1.64 1.72 1ieoA4 LEU 9 HG -0.05 0.15 -0.19 -0.04 1.64 1.51 1ieoA4 LEU 9 HD13 -0.04 -0.05 0.05 -0.04 0.93 0.85 1ieoA4 LEU 9 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 1ieoA4 CYS 10 H -0.21 0.12 0.09 -0.55 8.50 7.96 1ieoA4 CYS 10 HA -0.08 0.15 0.23 -0.75 4.58 4.12 1ieoA4 CYS 10 HB2 -0.41 0.05 0.05 -0.04 2.97 2.63 1ieoA4 CYS 10 HB3 -0.24 -0.07 0.08 -0.04 2.97 2.70 1ieoA4 HIS 11 H -0.04 0.04 0.01 -0.55 8.41 7.88 1ieoA4 HIS 11 HA 0.02 0.06 0.23 -0.75 4.63 4.19 1ieoA4 HIS 11 HB2 0.01 0.16 0.31 -0.04 3.26 3.71 1ieoA4 HIS 11 HB3 0.01 0.03 0.09 -0.04 3.20 3.29 1ieoA4 HIS 11 HD2 0.01 0.05 -0.07 -0.04 6.97 6.91 1ieoA4 HIS 11 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 1ieoA4 CYS 13 H 0.03 -0.06 -0.30 -0.55 8.50 7.62 1ieoA4 CYS 13 HA -0.01 0.12 -0.16 -0.75 4.58 3.78 1ieoA4 CYS 13 HB2 -0.03 -0.02 0.01 -0.04 2.97 2.90 1ieoA4 CYS 13 HB3 -0.05 -0.06 0.03 -0.04 2.97 2.85