============================================================================= 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 ============================================================================= 1d01I1 MET 576 HA 0.00 -0.10 0.18 -0.75 4.52 3.85 1d01I1 MET 576 HB2 0.00 0.03 -0.03 -0.04 2.15 2.11 1d01I1 MET 576 HB3 0.00 -0.03 0.02 -0.04 2.03 1.98 1d01I1 MET 576 HG2 0.00 -0.03 -0.02 -0.04 2.63 2.54 1d01I1 MET 576 HG3 0.00 -0.01 -0.26 -0.04 2.56 2.25 1d01I1 MET 576 HE3 0.00 0.04 -0.11 -0.04 2.10 1.99 1d01I1 LEU 577 H 0.00 0.05 0.07 -0.55 8.37 7.94 1d01I1 LEU 577 HA 0.00 0.01 0.50 -0.75 4.35 4.10 1d01I1 LEU 577 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 1d01I1 LEU 577 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1d01I1 LEU 577 HG 0.00 0.16 -0.07 -0.04 1.64 1.69 1d01I1 LEU 577 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1d01I1 LEU 577 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1d01I1 SER 578 H 0.00 0.04 0.18 -0.55 8.46 8.14 1d01I1 SER 578 HA 0.00 0.07 0.30 -0.75 4.49 4.11 1d01I1 SER 578 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 1d01I1 SER 578 HB3 0.00 0.04 0.12 -0.04 3.93 4.06 1d01I1 VAL 579 H 0.00 0.19 0.14 -0.55 8.24 8.02 1d01I1 VAL 579 HA 0.00 0.15 0.90 -0.75 4.13 4.42 1d01I1 VAL 579 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 1d01I1 VAL 579 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 1d01I1 VAL 579 HG23 0.00 0.04 -0.12 -0.04 0.95 0.84 1d01I1 GLU 580 H 0.00 0.13 0.08 -0.55 8.60 8.26 1d01I1 GLU 580 HA 0.00 0.04 0.46 -0.75 4.29 4.04 1d01I1 GLU 580 HB2 0.00 -0.01 0.05 -0.04 2.09 2.08 1d01I1 GLU 580 HB3 0.00 0.11 -0.00 -0.04 1.99 2.05 1d01I1 GLU 580 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1d01I1 GLU 580 HG3 0.00 -0.00 -0.00 -0.04 2.34 2.30 1d01I1 GLU 581 H 0.00 0.09 0.16 -0.55 8.60 8.31 1d01I1 GLU 581 HA 0.00 0.12 0.51 -0.75 4.29 4.17 1d01I1 GLU 581 HB2 0.00 -0.08 0.07 -0.04 2.09 2.04 1d01I1 GLU 581 HB3 0.00 0.10 0.12 -0.04 1.99 2.17 1d01I1 GLU 581 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1d01I1 GLU 581 HG3 0.00 -0.14 -0.34 -0.04 2.34 1.82 1d01I1 GLU 582 H 0.00 0.12 0.16 -0.55 8.60 8.34 1d01I1 GLU 582 HA 0.00 0.25 0.70 -0.75 4.29 4.48 1d01I1 GLU 582 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1d01I1 GLU 582 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 1d01I1 GLU 582 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1d01I1 GLU 582 HG3 0.00 0.08 -0.03 -0.04 2.34 2.35 1d01I1 GLY 583 H 0.00 0.17 -0.02 -0.55 8.43 8.03 1d01I1 GLY 583 HA2 0.00 0.11 0.17 -0.51 4.01 3.78 1d01I1 GLY 583 HA3 0.00 0.03 0.16 -0.51 4.01 3.70