============================================================================= 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 ============================================================================= 2q8dF1 GLY 33 HA2 0.00 -0.03 0.13 -0.51 4.01 3.60 2q8dF1 GLY 33 HA3 0.00 -0.08 0.21 -0.51 4.01 3.63 2q8dF1 GLY 34 H 0.00 0.18 0.14 -0.55 8.43 8.20 2q8dF1 GLY 34 HA2 0.00 0.00 0.27 -0.51 4.01 3.77 2q8dF1 GLY 34 HA3 0.00 0.18 0.73 -0.51 4.01 4.41 2q8dF1 VAL 35 H 0.00 0.31 0.05 -0.55 8.24 8.05 2q8dF1 VAL 35 HA 0.00 0.20 0.42 -0.75 4.13 3.99 2q8dF1 VAL 35 HB 0.00 -0.00 0.04 -0.04 2.12 2.12 2q8dF1 VAL 35 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2q8dF1 VAL 35 HG23 0.00 0.00 -0.17 -0.04 0.95 0.74