============================================================================= 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 ============================================================================= 2ih0A1 ASP 1 HA 0.00 0.03 0.08 -0.75 4.63 3.98 2ih0A1 ASP 1 HB2 0.00 0.00 0.04 -0.04 2.71 2.72 2ih0A1 ASP 1 HB3 0.00 0.00 0.05 -0.04 2.70 2.71 2ih0A1 SER 4 H 0.00 0.20 0.13 -0.55 8.46 8.25 2ih0A1 SER 4 HA 0.00 -0.13 0.34 -0.75 4.49 3.95 2ih0A1 SER 4 HB2 0.00 -0.11 0.07 -0.04 3.95 3.87 2ih0A1 SER 4 HB3 0.00 -0.08 -0.03 -0.04 3.93 3.78 2ih0A1 GLN 5 H 0.00 0.84 -0.37 -0.55 8.47 8.40 2ih0A1 GLN 5 HA 0.00 0.13 0.14 -0.75 4.36 3.88 2ih0A1 GLN 5 HB2 0.00 -0.02 -0.15 -0.04 2.15 1.94 2ih0A1 GLN 5 HB3 0.00 -0.04 0.08 -0.04 2.02 2.01 2ih0A1 GLN 5 HG2 0.00 0.03 0.08 -0.04 2.40 2.47 2ih0A1 GLN 5 HG3 0.00 0.06 -0.27 -0.04 2.39 2.13 2ih0A1 GLN 5 HE21 0.00 0.01 -0.11 -0.04 6.97 6.83 2ih0A1 GLN 5 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 2ih0A1 THR 7 H 0.00 0.11 -0.00 -0.55 8.28 7.84 2ih0A1 THR 7 HA 0.00 -0.00 0.15 -0.75 4.39 3.78 2ih0A1 THR 7 HB 0.00 0.00 0.01 -0.04 4.32 4.29 2ih0A1 THR 7 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21