============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8qB1 VAL 1 HA 0.00 0.10 0.08 -0.75 4.13 3.56 1b8qB1 VAL 1 HB 0.00 0.02 0.13 -0.04 2.12 2.23 1b8qB1 VAL 1 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1b8qB1 VAL 1 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1b8qB1 VAL 2 H 0.00 0.07 0.07 -0.55 8.24 7.83 1b8qB1 VAL 2 HA 0.00 0.22 0.85 -0.75 4.13 4.45 1b8qB1 VAL 2 HB 0.00 -0.09 0.08 -0.04 2.12 2.08 1b8qB1 VAL 2 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 1b8qB1 VAL 2 HG23 0.00 0.00 -0.11 -0.04 0.95 0.81 1b8qB1 LYS 3 H 0.00 -0.01 0.08 -0.55 8.42 7.93 1b8qB1 LYS 3 HA 0.00 0.22 0.80 -0.75 4.32 4.59 1b8qB1 LYS 3 HB2 0.00 -0.07 0.18 -0.04 1.87 1.94 1b8qB1 LYS 3 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 1b8qB1 LYS 3 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.31 1b8qB1 LYS 3 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1b8qB1 LYS 3 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1b8qB1 LYS 3 HD3 0.00 0.11 -0.06 -0.04 1.68 1.69 1b8qB1 LYS 3 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1b8qB1 LYS 3 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 1b8qB1 VAL 4 H 0.00 0.05 0.07 -0.55 8.24 7.81 1b8qB1 VAL 4 HA 0.00 -0.02 0.36 -0.75 4.13 3.71 1b8qB1 VAL 4 HB 0.00 0.06 0.18 -0.04 2.12 2.32 1b8qB1 VAL 4 HG13 0.00 0.02 -0.09 -0.04 0.97 0.85 1b8qB1 VAL 4 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 1b8qB1 ASP 5 H 0.00 0.14 0.24 -0.55 8.40 8.24 1b8qB1 ASP 5 HA 0.00 0.16 0.38 -0.75 4.63 4.42 1b8qB1 ASP 5 HB2 0.00 -0.06 0.17 -0.04 2.71 2.78 1b8qB1 ASP 5 HB3 0.00 -0.00 0.11 -0.04 2.70 2.77 1b8qB1 SER 6 H 0.00 0.09 -0.06 -0.55 8.46 7.94 1b8qB1 SER 6 HA 0.00 -0.08 0.31 -0.75 4.49 3.96 1b8qB1 SER 6 HB2 0.00 0.20 0.35 -0.04 3.95 4.46 1b8qB1 SER 6 HB3 0.00 -0.02 -0.21 -0.04 3.93 3.66 1b8qB1 VAL 7 H 0.00 0.10 0.02 -0.55 8.24 7.82 1b8qB1 VAL 7 HA 0.00 0.25 0.59 -0.75 4.13 4.21 1b8qB1 VAL 7 HB 0.00 0.04 0.06 -0.04 2.12 2.18 1b8qB1 VAL 7 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.67 1b8qB1 VAL 7 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91