============================================================================= 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 ============================================================================= 2h5jE1 ASP 2 HA 0.00 -0.09 0.23 -0.75 4.63 4.02 2h5jE1 ASP 2 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 2h5jE1 ASP 2 HB3 0.00 0.02 -0.06 -0.04 2.70 2.62 2h5jE1 MET 3 H 0.00 0.12 0.13 -0.55 8.47 8.18 2h5jE1 MET 3 HA 0.00 0.22 0.92 -0.75 4.52 4.91 2h5jE1 MET 3 HB2 0.00 -0.02 -0.03 -0.04 2.15 2.06 2h5jE1 MET 3 HB3 0.00 -0.04 0.12 -0.04 2.03 2.06 2h5jE1 MET 3 HG2 0.00 0.09 -0.16 -0.04 2.63 2.52 2h5jE1 MET 3 HG3 0.00 -0.03 -0.36 -0.04 2.56 2.13 2h5jE1 MET 3 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2h5jE1 GLN 4 H 0.00 0.19 0.05 -0.55 8.47 8.17 2h5jE1 GLN 4 HA 0.00 0.26 0.68 -0.75 4.36 4.55 2h5jE1 GLN 4 HB2 0.00 0.01 0.08 -0.04 2.15 2.19 2h5jE1 GLN 4 HB3 0.00 0.03 0.05 -0.04 2.02 2.05 2h5jE1 GLN 4 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 2h5jE1 GLN 4 HG3 0.00 0.07 -0.24 -0.04 2.39 2.19 2h5jE1 GLN 4 HE21 0.00 0.06 -0.05 -0.04 6.97 6.95 2h5jE1 GLN 4 HE22 0.00 0.04 -0.21 -0.04 7.69 7.48