============================================================================= 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 ============================================================================= 2ih0A9 ASP 1 HA 0.00 0.05 0.08 -0.75 4.63 4.01 2ih0A9 ASP 1 HB2 0.00 -0.00 0.05 -0.04 2.71 2.71 2ih0A9 ASP 1 HB3 0.00 -0.00 0.05 -0.04 2.70 2.71 2ih0A9 SER 4 H 0.00 0.17 0.11 -0.55 8.46 8.20 2ih0A9 SER 4 HA 0.00 -0.12 0.38 -0.75 4.49 4.00 2ih0A9 SER 4 HB2 0.00 -0.11 0.08 -0.04 3.95 3.88 2ih0A9 SER 4 HB3 0.00 -0.08 0.19 -0.04 3.93 4.00 2ih0A9 GLN 5 H 0.00 0.78 -0.60 -0.55 8.47 8.10 2ih0A9 GLN 5 HA 0.00 0.13 0.29 -0.75 4.36 4.03 2ih0A9 GLN 5 HB2 0.00 0.00 -0.26 -0.04 2.15 1.86 2ih0A9 GLN 5 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 2ih0A9 GLN 5 HG2 0.00 0.05 -0.01 -0.04 2.40 2.40 2ih0A9 GLN 5 HG3 0.00 0.00 -0.46 -0.04 2.39 1.89 2ih0A9 GLN 5 HE21 0.00 0.01 -0.10 -0.04 6.97 6.84 2ih0A9 GLN 5 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59 2ih0A9 THR 7 H 0.00 0.11 -0.00 -0.55 8.28 7.84 2ih0A9 THR 7 HA 0.00 -0.01 0.14 -0.75 4.39 3.77 2ih0A9 THR 7 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 2ih0A9 THR 7 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16