============================================================================= 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 ============================================================================= 1pyoE1 LEU 402 HA 0.00 -0.08 0.20 -0.75 4.35 3.71 1pyoE1 LEU 402 HB2 0.00 -0.02 -0.04 -0.04 1.64 1.54 1pyoE1 LEU 402 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 1pyoE1 LEU 402 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1pyoE1 LEU 402 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1pyoE1 LEU 402 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 1pyoE1 ASP 403 H 0.00 0.07 0.10 -0.55 8.40 8.02 1pyoE1 ASP 403 HA 0.00 0.13 0.77 -0.75 4.63 4.78 1pyoE1 ASP 403 HB2 0.00 -0.04 0.10 -0.04 2.71 2.73 1pyoE1 ASP 403 HB3 0.00 0.04 0.03 -0.04 2.70 2.72 1pyoE1 GLU 404 H 0.00 0.24 0.23 -0.55 8.60 8.53 1pyoE1 GLU 404 HA 0.00 0.13 0.74 -0.75 4.29 4.40 1pyoE1 GLU 404 HB2 0.00 0.06 -0.06 -0.04 2.09 2.05 1pyoE1 GLU 404 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1pyoE1 GLU 404 HG2 0.00 0.04 -0.35 -0.04 2.34 1.99 1pyoE1 GLU 404 HG3 0.00 0.05 -0.04 -0.04 2.34 2.31 1pyoE1 SER 405 H 0.00 0.15 0.14 -0.55 8.46 8.20 1pyoE1 SER 405 HA 0.00 0.19 0.84 -0.75 4.49 4.77 1pyoE1 SER 405 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1pyoE1 SER 405 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 1pyoE1 ASP 406 H 0.00 0.12 0.06 -0.55 8.40 8.03 1pyoE1 ASP 406 HA 0.00 0.14 0.43 -0.75 4.63 4.45 1pyoE1 ASP 406 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1pyoE1 ASP 406 HB3 0.00 0.02 0.06 -0.04 2.70 2.74