============================================================================= 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 ============================================================================= 2ih0A19 ASP 1 HA 0.00 0.02 0.08 -0.75 4.63 3.98 2ih0A19 ASP 1 HB2 0.00 -0.10 0.10 -0.04 2.71 2.67 2ih0A19 ASP 1 HB3 0.00 0.03 0.05 -0.04 2.70 2.75 2ih0A19 SER 4 H 0.00 0.07 0.11 -0.55 8.46 8.09 2ih0A19 SER 4 HA 0.00 -0.06 0.21 -0.75 4.49 3.89 2ih0A19 SER 4 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.87 2ih0A19 SER 4 HB3 0.00 -0.03 0.03 -0.04 3.93 3.88 2ih0A19 GLN 5 H 0.00 0.55 0.29 -0.55 8.47 8.77 2ih0A19 GLN 5 HA 0.00 0.20 0.40 -0.75 4.36 4.20 2ih0A19 GLN 5 HB2 0.00 -0.04 0.07 -0.04 2.15 2.15 2ih0A19 GLN 5 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2ih0A19 GLN 5 HG2 0.00 -0.04 -0.40 -0.04 2.40 1.93 2ih0A19 GLN 5 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.27 2ih0A19 GLN 5 HE21 0.00 0.66 0.31 -0.04 6.97 7.90 2ih0A19 GLN 5 HE22 0.00 -0.08 0.07 -0.04 7.69 7.64 2ih0A19 THR 7 H 0.00 0.13 -0.01 -0.55 8.28 7.86 2ih0A19 THR 7 HA 0.00 -0.05 0.05 -0.75 4.39 3.63 2ih0A19 THR 7 HB 0.00 -0.03 0.01 -0.04 4.32 4.26 2ih0A19 THR 7 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19