============================================================================= 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 ============================================================================= 2ih0A15 ASP 1 HA 0.00 0.00 0.05 -0.75 4.63 3.92 2ih0A15 ASP 1 HB2 0.00 -0.03 -0.02 -0.04 2.71 2.63 2ih0A15 ASP 1 HB3 0.00 -0.04 -0.18 -0.04 2.70 2.44 2ih0A15 SER 4 H 0.00 0.08 0.09 -0.55 8.46 8.08 2ih0A15 SER 4 HA 0.00 -0.04 0.16 -0.75 4.49 3.86 2ih0A15 SER 4 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 2ih0A15 SER 4 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 2ih0A15 GLN 5 H 0.00 0.56 0.48 -0.55 8.47 8.96 2ih0A15 GLN 5 HA 0.00 0.17 0.56 -0.75 4.36 4.34 2ih0A15 GLN 5 HB2 0.00 0.06 0.21 -0.04 2.15 2.37 2ih0A15 GLN 5 HB3 0.00 0.01 0.15 -0.04 2.02 2.14 2ih0A15 GLN 5 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.33 2ih0A15 GLN 5 HG3 0.00 0.11 -0.08 -0.04 2.39 2.38 2ih0A15 GLN 5 HE21 0.00 0.08 -0.09 -0.04 6.97 6.92 2ih0A15 GLN 5 HE22 0.00 -0.05 -0.15 -0.04 7.69 7.45 2ih0A15 THR 7 H 0.00 0.12 -0.01 -0.55 8.28 7.83 2ih0A15 THR 7 HA 0.00 -0.05 0.01 -0.75 4.39 3.60 2ih0A15 THR 7 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 2ih0A15 THR 7 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19