============================================================================= 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 ============================================================================= 1kyjA30 SER 1 H 0.00 0.00 0.16 -0.55 8.46 8.07 1kyjA30 SER 1 HA 0.00 -0.10 0.20 -0.75 4.49 3.83 1kyjA30 SER 1 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 1kyjA30 SER 1 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 1kyjA30 THR 2 H 0.00 0.07 0.06 -0.55 8.28 7.86 1kyjA30 THR 2 HA 0.00 0.18 0.75 -0.75 4.39 4.57 1kyjA30 THR 2 HB 0.00 -0.14 0.24 -0.04 4.32 4.38 1kyjA30 THR 2 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.16 1kyjA30 THR 3 H 0.00 0.08 0.15 -0.55 8.28 7.96 1kyjA30 THR 3 HA 0.00 0.22 0.77 -0.75 4.39 4.62 1kyjA30 THR 3 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 1kyjA30 THR 3 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1kyjA30 ALA 4 H 0.00 0.21 0.07 -0.55 8.40 8.13 1kyjA30 ALA 4 HA 0.00 0.10 0.66 -0.75 4.34 4.34 1kyjA30 ALA 4 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 1kyjA30 VAL 5 H 0.00 0.26 0.01 -0.55 8.24 7.96 1kyjA30 VAL 5 HA 0.00 0.22 0.53 -0.75 4.13 4.13 1kyjA30 VAL 5 HB 0.00 0.00 -0.00 -0.04 2.12 2.08 1kyjA30 VAL 5 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1kyjA30 VAL 5 HG23 0.00 0.01 -0.26 -0.04 0.95 0.66