============================================================================= 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 ============================================================================= 1bzhI1 ASP 401 HA 0.00 -0.07 0.16 -0.75 4.63 3.96 1bzhI1 ASP 401 HB2 0.00 -0.04 -0.01 -0.04 2.71 2.61 1bzhI1 ASP 401 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 1bzhI1 ALA 402 H 0.00 0.10 0.05 -0.55 8.40 8.01 1bzhI1 ALA 402 HA 0.00 0.13 0.76 -0.75 4.34 4.47 1bzhI1 ALA 402 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1bzhI1 ASP 403 H 0.00 0.06 0.12 -0.55 8.40 8.03 1bzhI1 ASP 403 HA 0.00 0.04 0.30 -0.75 4.63 4.22 1bzhI1 ASP 403 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 1bzhI1 ASP 403 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 1bzhI1 GLU 404 H 0.00 -0.00 -0.27 -0.55 8.60 7.78 1bzhI1 GLU 404 HA 0.00 0.35 1.12 -0.75 4.29 5.00 1bzhI1 GLU 404 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1bzhI1 GLU 404 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1bzhI1 GLU 404 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.26 1bzhI1 GLU 404 HG3 0.00 0.01 -0.04 -0.04 2.34 2.28 1bzhI1 LEU 406 HA 0.00 -0.01 0.06 -0.75 4.35 3.65 1bzhI1 LEU 406 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 1bzhI1 LEU 406 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 1bzhI1 LEU 406 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1bzhI1 LEU 406 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1bzhI1 LEU 406 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86