============================================================================= 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 4.962 -6.961 7.336 -99.200 -91.000 HIS 11 0.900 -2.658 -1.117 4.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieoA10 VAL 1 HA 0.00 -0.08 0.15 -0.75 4.13 3.45 1ieoA10 VAL 1 HB 0.01 -0.12 0.07 -0.04 2.12 2.03 1ieoA10 VAL 1 HG13 0.00 -0.01 0.02 -0.04 0.97 0.95 1ieoA10 VAL 1 HG23 0.01 0.07 -0.15 -0.04 0.95 0.83 1ieoA10 GLY 2 H 0.01 0.01 0.05 -0.55 8.43 7.95 1ieoA10 GLY 2 HA2 0.00 0.07 0.41 -0.51 4.01 3.98 1ieoA10 GLY 2 HA3 0.00 -0.04 0.39 -0.51 4.01 3.85 1ieoA10 VAL 3 H 0.00 0.02 0.16 -0.55 8.24 7.87 1ieoA10 VAL 3 HA 0.01 0.35 0.62 -0.75 4.13 4.35 1ieoA10 VAL 3 HB -0.01 0.02 0.11 -0.04 2.12 2.20 1ieoA10 VAL 3 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.92 1ieoA10 VAL 3 HG23 -0.02 -0.03 0.05 -0.04 0.95 0.91 1ieoA10 CYS 4 H 0.02 0.28 0.13 -0.55 8.50 8.38 1ieoA10 CYS 4 HA 0.03 0.19 0.58 -0.75 4.58 4.62 1ieoA10 CYS 4 HB2 0.04 0.19 -0.04 -0.04 2.97 3.12 1ieoA10 CYS 4 HB3 0.07 -0.24 -0.33 -0.04 2.97 2.43 1ieoA10 CYS 5 H 0.01 0.14 -0.03 -0.55 8.50 8.08 1ieoA10 CYS 5 HA -0.01 0.15 0.72 -0.75 4.58 4.69 1ieoA10 CYS 5 HB2 -0.04 -0.06 0.04 -0.04 2.97 2.87 1ieoA10 CYS 5 HB3 -0.02 0.06 -0.16 -0.04 2.97 2.82 1ieoA10 GLY 6 H -0.04 0.43 0.21 -0.55 8.43 8.47 1ieoA10 GLY 6 HA2 0.08 0.16 0.58 -0.51 4.01 4.33 1ieoA10 GLY 6 HA3 0.09 -0.03 0.36 -0.51 4.01 3.92 1ieoA10 TYR 7 H -0.30 -0.22 0.13 -0.55 8.29 7.35 1ieoA10 TYR 7 HA 0.00 0.17 0.45 -0.75 4.56 4.44 1ieoA10 TYR 7 HB2 0.00 0.02 0.04 -0.04 3.06 3.09 1ieoA10 TYR 7 HB3 0.01 0.14 -0.14 -0.04 2.98 2.96 1ieoA10 TYR 7 HD2 0.01 0.03 -0.22 -0.04 7.15 6.93 1ieoA10 TYR 7 HE2 0.01 0.04 -0.01 -0.04 6.85 6.85 1ieoA10 LYS 8 H -0.79 -0.22 0.14 -0.55 8.42 6.99 1ieoA10 LYS 8 HA -0.13 0.22 0.69 -0.75 4.32 4.35 1ieoA10 LYS 8 HB2 -0.06 0.09 -0.13 -0.04 1.87 1.72 1ieoA10 LYS 8 HB3 -0.54 -0.14 0.15 -0.04 1.79 1.22 1ieoA10 LYS 8 HG2 -0.04 0.05 0.05 -0.04 1.46 1.47 1ieoA10 LYS 8 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 1ieoA10 LYS 8 HD2 -0.13 -0.05 -0.12 -0.04 1.69 1.35 1ieoA10 LYS 8 HD3 -0.12 -0.01 -0.41 -0.04 1.68 1.10 1ieoA10 LYS 8 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1ieoA10 LYS 8 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.91 1ieoA10 LEU 9 H -0.56 0.06 0.19 -0.55 8.37 7.51 1ieoA10 LEU 9 HA -0.20 0.10 0.48 -0.75 4.35 3.98 1ieoA10 LEU 9 HB2 -0.02 0.11 0.05 -0.04 1.64 1.74 1ieoA10 LEU 9 HB3 -0.13 0.03 0.16 -0.04 1.64 1.66 1ieoA10 LEU 9 HG 0.08 0.02 0.06 -0.04 1.64 1.75 1ieoA10 LEU 9 HD13 0.07 0.04 0.03 -0.04 0.93 1.02 1ieoA10 LEU 9 HD23 -0.51 -0.09 0.18 -0.04 0.89 0.44 1ieoA10 CYS 10 H -0.34 0.21 0.26 -0.55 8.50 8.08 1ieoA10 CYS 10 HA -0.17 0.07 0.78 -0.75 4.58 4.51 1ieoA10 CYS 10 HB2 -0.16 0.03 0.04 -0.04 2.97 2.84 1ieoA10 CYS 10 HB3 -0.10 -0.03 0.01 -0.04 2.97 2.81 1ieoA10 HIS 11 H -0.01 0.09 -0.19 -0.55 8.41 7.75 1ieoA10 HIS 11 HA -0.02 0.21 0.49 -0.75 4.63 4.56 1ieoA10 HIS 11 HB2 -0.01 -0.03 0.02 -0.04 3.26 3.19 1ieoA10 HIS 11 HB3 -0.01 0.07 0.10 -0.04 3.20 3.31 1ieoA10 HIS 11 HD2 -0.02 0.02 -0.04 -0.04 6.97 6.88 1ieoA10 HIS 11 HE1 -0.05 -0.03 -0.24 -0.04 7.75 7.39 1ieoA10 CYS 13 H 0.06 -0.00 -0.02 -0.55 8.50 7.99 1ieoA10 CYS 13 HA 0.00 0.00 0.02 -0.75 4.58 3.85 1ieoA10 CYS 13 HB2 0.01 0.04 0.00 -0.04 2.97 2.97 1ieoA10 CYS 13 HB3 0.00 -0.02 0.01 -0.04 2.97 2.91