============================================================================= 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 ============================================================================= 1kyjA5 SER 1 H 0.00 0.00 0.14 -0.55 8.46 8.06 1kyjA5 SER 1 HA 0.00 -0.11 0.21 -0.75 4.49 3.84 1kyjA5 SER 1 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1kyjA5 SER 1 HB3 0.00 -0.04 0.06 -0.04 3.93 3.90 1kyjA5 THR 2 H 0.00 0.08 0.07 -0.55 8.28 7.88 1kyjA5 THR 2 HA 0.00 0.19 0.78 -0.75 4.39 4.61 1kyjA5 THR 2 HB 0.00 -0.14 0.23 -0.04 4.32 4.37 1kyjA5 THR 2 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 1kyjA5 THR 3 H 0.00 0.07 0.14 -0.55 8.28 7.94 1kyjA5 THR 3 HA 0.00 0.22 0.74 -0.75 4.39 4.60 1kyjA5 THR 3 HB 0.00 -0.05 0.04 -0.04 4.32 4.28 1kyjA5 THR 3 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 1kyjA5 ALA 4 H 0.00 0.22 0.06 -0.55 8.40 8.13 1kyjA5 ALA 4 HA 0.00 0.05 0.66 -0.75 4.34 4.30 1kyjA5 ALA 4 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 1kyjA5 VAL 5 H 0.00 0.12 0.01 -0.55 8.24 7.82 1kyjA5 VAL 5 HA 0.00 0.22 0.53 -0.75 4.13 4.13 1kyjA5 VAL 5 HB 0.00 -0.00 -0.00 -0.04 2.12 2.07 1kyjA5 VAL 5 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1kyjA5 VAL 5 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68