============================================================================= 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 ============================================================================= 2j32B1 ASP 2 HA 0.00 -0.07 0.19 -0.75 4.63 4.00 2j32B1 ASP 2 HB2 0.00 -0.02 -0.02 -0.04 2.71 2.63 2j32B1 ASP 2 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 2j32B1 GLU 3 H 0.00 0.18 0.14 -0.55 8.60 8.37 2j32B1 GLU 3 HA 0.00 0.16 0.77 -0.75 4.29 4.47 2j32B1 GLU 3 HB2 0.00 -0.04 0.00 -0.04 2.09 2.01 2j32B1 GLU 3 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 2j32B1 GLU 3 HG2 0.00 0.11 -0.09 -0.04 2.34 2.32 2j32B1 GLU 3 HG3 0.00 -0.04 -0.38 -0.04 2.34 1.87 2j32B1 VAL 4 H 0.00 0.16 0.04 -0.55 8.24 7.89 2j32B1 VAL 4 HA 0.00 0.25 0.73 -0.75 4.13 4.36 2j32B1 VAL 4 HB 0.00 0.02 0.06 -0.04 2.12 2.16 2j32B1 VAL 4 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 2j32B1 VAL 4 HG23 0.00 0.01 0.05 -0.04 0.95 0.97