============================================================================= 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 ============================================================================= 1oy7F1 ALA 1 HA 0.00 -0.07 0.18 -0.75 4.34 3.70 1oy7F1 ALA 1 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1oy7F1 GLU 2 H 0.00 0.17 0.11 -0.55 8.60 8.34 1oy7F1 GLU 2 HA 0.00 0.16 0.85 -0.75 4.29 4.55 1oy7F1 GLU 2 HB2 0.00 0.08 0.01 -0.04 2.09 2.14 1oy7F1 GLU 2 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 1oy7F1 GLU 2 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 1oy7F1 GLU 2 HG3 0.00 -0.07 0.05 -0.04 2.34 2.29 1oy7F1 VAL 3 H 0.00 0.11 0.12 -0.55 8.24 7.92 1oy7F1 VAL 3 HA 0.00 0.05 0.44 -0.75 4.13 3.86 1oy7F1 VAL 3 HB 0.00 -0.02 0.13 -0.04 2.12 2.20 1oy7F1 VAL 3 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1oy7F1 VAL 3 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1oy7F1 VAL 4 H 0.00 0.15 0.10 -0.55 8.24 7.94 1oy7F1 VAL 4 HA 0.00 0.25 0.69 -0.75 4.13 4.31 1oy7F1 VAL 4 HB 0.00 0.06 0.04 -0.04 2.12 2.18 1oy7F1 VAL 4 HG13 0.00 -0.00 0.07 -0.04 0.97 1.00 1oy7F1 VAL 4 HG23 0.00 0.00 0.04 -0.04 0.95 0.96