============================================================================= 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 ============================================================================= 1pyoF1 LEU 402 HA 0.00 -0.07 0.18 -0.75 4.35 3.70 1pyoF1 LEU 402 HB2 0.00 -0.01 -0.09 -0.04 1.64 1.49 1pyoF1 LEU 402 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 1pyoF1 LEU 402 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1pyoF1 LEU 402 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1pyoF1 LEU 402 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1pyoF1 ASP 403 H 0.00 0.08 0.09 -0.55 8.40 8.03 1pyoF1 ASP 403 HA 0.00 0.12 0.74 -0.75 4.63 4.74 1pyoF1 ASP 403 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 1pyoF1 ASP 403 HB3 0.00 0.03 0.00 -0.04 2.70 2.69 1pyoF1 GLU 404 H 0.00 0.23 0.21 -0.55 8.60 8.50 1pyoF1 GLU 404 HA 0.00 0.11 0.73 -0.75 4.29 4.38 1pyoF1 GLU 404 HB2 0.00 0.00 0.00 -0.04 2.09 2.06 1pyoF1 GLU 404 HB3 0.00 0.03 0.05 -0.04 1.99 2.02 1pyoF1 GLU 404 HG2 0.00 0.01 -0.11 -0.04 2.34 2.19 1pyoF1 GLU 404 HG3 0.00 0.07 -0.35 -0.04 2.34 2.02 1pyoF1 SER 405 H 0.00 0.15 0.13 -0.55 8.46 8.19 1pyoF1 SER 405 HA 0.00 0.14 0.70 -0.75 4.49 4.57 1pyoF1 SER 405 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1pyoF1 SER 405 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 1pyoF1 ASP 406 H 0.00 0.14 0.07 -0.55 8.40 8.06 1pyoF1 ASP 406 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1pyoF1 ASP 406 HB2 0.00 -0.01 0.10 -0.04 2.71 2.77 1pyoF1 ASP 406 HB3 0.00 0.01 0.07 -0.04 2.70 2.74