============================================================================= 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 ============================================================================= 1aycP1 GLY -2 HA2 0.00 -0.04 0.15 -0.51 4.01 3.60 1aycP1 GLY -2 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 1aycP1 GLY -1 H 0.00 0.10 0.02 -0.55 8.43 8.00 1aycP1 GLY -1 HA2 0.00 0.16 0.46 -0.51 4.01 4.12 1aycP1 GLY -1 HA3 0.00 -0.01 0.22 -0.51 4.01 3.71 1aycP1 MET 1 HA 0.00 -0.07 0.15 -0.75 4.52 3.84 1aycP1 MET 1 HB2 0.00 0.04 0.13 -0.04 2.15 2.28 1aycP1 MET 1 HB3 0.00 -0.03 0.00 -0.04 2.03 1.96 1aycP1 MET 1 HG2 0.00 0.04 -0.16 -0.04 2.63 2.47 1aycP1 MET 1 HG3 0.00 -0.01 0.01 -0.04 2.56 2.52 1aycP1 MET 1 HE3 0.00 -0.02 -0.14 -0.04 2.10 1.90 1aycP1 ASP 2 H 0.00 0.09 0.07 -0.55 8.40 8.01 1aycP1 ASP 2 HA 0.00 0.17 0.69 -0.75 4.63 4.73 1aycP1 ASP 2 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 1aycP1 ASP 2 HB3 0.00 -0.12 0.08 -0.04 2.70 2.62 1aycP1 MET 3 H 0.00 0.29 0.12 -0.55 8.47 8.33 1aycP1 MET 3 HA 0.00 0.06 0.53 -0.75 4.52 4.36 1aycP1 MET 3 HB2 0.00 0.00 0.23 -0.04 2.15 2.34 1aycP1 MET 3 HB3 0.00 -0.02 0.07 -0.04 2.03 2.04 1aycP1 MET 3 HG2 0.00 0.18 0.08 -0.04 2.63 2.85 1aycP1 MET 3 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 1aycP1 MET 3 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 1aycP1 SER 4 H 0.00 0.29 0.03 -0.55 8.46 8.24 1aycP1 SER 4 HA 0.00 0.08 0.09 -0.75 4.49 3.91 1aycP1 SER 4 HB2 0.00 -0.03 -0.34 -0.04 3.95 3.53 1aycP1 SER 4 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88