============================================================================= 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 ============================================================================= 3hqlC1 ASP 96 H 0.00 0.17 0.08 -0.55 8.40 8.10 3hqlC1 GLU 97 H 0.00 0.09 -0.21 -0.55 8.60 7.94 3hqlC1 GLU 97 HA 0.00 0.02 0.52 -0.75 4.29 4.08 3hqlC1 VAL 98 H 0.00 0.10 0.19 -0.55 8.24 7.98 3hqlC1 VAL 98 HA 0.00 0.15 0.85 -0.75 4.13 4.37 3hqlC1 VAL 98 HB 0.00 -0.05 0.15 -0.04 2.12 2.18 3hqlC1 VAL 98 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3hqlC1 VAL 98 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 3hqlC1 THR 99 H 0.00 0.25 0.15 -0.55 8.28 8.14 3hqlC1 THR 99 HA 0.00 0.16 0.69 -0.75 4.39 4.48 3hqlC1 THR 99 HB 0.00 0.02 0.11 -0.04 4.32 4.40 3hqlC1 THR 99 HG23 0.00 -0.00 -0.30 -0.04 1.22 0.88 3hqlC1 SER 100 H 0.00 0.28 0.19 -0.55 8.46 8.38 3hqlC1 SER 100 HA 0.00 0.13 0.85 -0.75 4.49 4.72 3hqlC1 SER 100 HB2 0.00 0.01 -0.05 -0.04 3.95 3.87 3hqlC1 SER 100 HB3 0.00 0.18 0.05 -0.04 3.93 4.12 3hqlC1 THR 101 H 0.00 0.15 0.12 -0.55 8.28 8.00 3hqlC1 THR 101 HA 0.00 0.15 0.62 -0.75 4.39 4.41 3hqlC1 THR 101 HB 0.00 0.02 0.11 -0.04 4.32 4.41 3hqlC1 THR 101 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 3hqlC1 THR 102 H 0.00 0.06 -0.29 -0.55 8.28 7.50 3hqlC1 THR 102 HA 0.00 0.29 0.57 -0.75 4.39 4.49 3hqlC1 THR 102 HB 0.00 0.04 0.04 -0.04 4.32 4.36 3hqlC1 THR 102 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06