============================================================================= 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 ============================================================================= 2ih0A10 ASP 1 HA 0.00 0.00 0.04 -0.75 4.63 3.92 2ih0A10 ASP 1 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 2ih0A10 ASP 1 HB3 0.00 -0.00 0.05 -0.04 2.70 2.70 2ih0A10 SER 4 H 0.00 0.15 0.11 -0.55 8.46 8.18 2ih0A10 SER 4 HA 0.00 -0.12 0.34 -0.75 4.49 3.96 2ih0A10 SER 4 HB2 0.00 0.16 0.19 -0.04 3.95 4.26 2ih0A10 SER 4 HB3 0.00 -0.10 -0.01 -0.04 3.93 3.77 2ih0A10 GLN 5 H 0.00 0.89 0.10 -0.55 8.47 8.91 2ih0A10 GLN 5 HA 0.00 0.12 0.25 -0.75 4.36 3.98 2ih0A10 GLN 5 HB2 0.00 -0.01 -0.13 -0.04 2.15 1.97 2ih0A10 GLN 5 HB3 0.00 -0.04 0.07 -0.04 2.02 2.00 2ih0A10 GLN 5 HG2 0.00 -0.03 -0.04 -0.04 2.40 2.29 2ih0A10 GLN 5 HG3 0.00 0.14 0.02 -0.04 2.39 2.51 2ih0A10 GLN 5 HE21 0.00 0.19 -0.18 -0.04 6.97 6.95 2ih0A10 GLN 5 HE22 0.00 -0.03 -0.12 -0.04 7.69 7.50 2ih0A10 THR 7 H 0.00 0.10 0.01 -0.55 8.28 7.84 2ih0A10 THR 7 HA 0.00 -0.01 0.15 -0.75 4.39 3.78 2ih0A10 THR 7 HB 0.00 -0.00 0.02 -0.04 4.32 4.29 2ih0A10 THR 7 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21