============================================================================= 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 ============================================================================= 1d01H1 MET 576 HA 0.00 -0.11 0.19 -0.75 4.52 3.84 1d01H1 MET 576 HB2 0.00 0.03 -0.03 -0.04 2.15 2.11 1d01H1 MET 576 HB3 0.00 -0.03 0.02 -0.04 2.03 1.99 1d01H1 MET 576 HG2 0.00 -0.03 -0.02 -0.04 2.63 2.54 1d01H1 MET 576 HG3 0.00 0.00 -0.24 -0.04 2.56 2.27 1d01H1 MET 576 HE3 0.00 0.04 -0.08 -0.04 2.10 2.01 1d01H1 LEU 577 H 0.00 0.05 0.06 -0.55 8.37 7.94 1d01H1 LEU 577 HA 0.00 0.00 0.50 -0.75 4.35 4.10 1d01H1 LEU 577 HB2 0.00 -0.03 0.13 -0.04 1.64 1.71 1d01H1 LEU 577 HB3 0.00 -0.01 0.09 -0.04 1.64 1.68 1d01H1 LEU 577 HG 0.00 0.17 -0.05 -0.04 1.64 1.71 1d01H1 LEU 577 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 1d01H1 LEU 577 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1d01H1 SER 578 H 0.00 0.04 0.19 -0.55 8.46 8.14 1d01H1 SER 578 HA 0.00 0.07 0.34 -0.75 4.49 4.15 1d01H1 SER 578 HB2 0.00 -0.01 0.02 -0.04 3.95 3.91 1d01H1 SER 578 HB3 0.00 0.05 0.13 -0.04 3.93 4.06 1d01H1 VAL 579 H 0.00 0.18 0.15 -0.55 8.24 8.02 1d01H1 VAL 579 HA 0.00 0.15 0.89 -0.75 4.13 4.41 1d01H1 VAL 579 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 1d01H1 VAL 579 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 1d01H1 VAL 579 HG23 0.00 0.04 -0.12 -0.04 0.95 0.83 1d01H1 GLU 580 H 0.00 0.13 0.08 -0.55 8.60 8.26 1d01H1 GLU 580 HA 0.00 0.04 0.44 -0.75 4.29 4.01 1d01H1 GLU 580 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 1d01H1 GLU 580 HB3 0.00 0.11 0.00 -0.04 1.99 2.06 1d01H1 GLU 580 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1d01H1 GLU 580 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 1d01H1 GLU 581 H 0.00 0.09 0.16 -0.55 8.60 8.31 1d01H1 GLU 581 HA 0.00 0.13 0.54 -0.75 4.29 4.20 1d01H1 GLU 581 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 1d01H1 GLU 581 HB3 0.00 0.10 0.12 -0.04 1.99 2.16 1d01H1 GLU 581 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 1d01H1 GLU 581 HG3 0.00 -0.16 -0.37 -0.04 2.34 1.78 1d01H1 GLU 582 H 0.00 0.12 0.16 -0.55 8.60 8.33 1d01H1 GLU 582 HA 0.00 0.25 0.69 -0.75 4.29 4.48 1d01H1 GLU 582 HB2 0.00 -0.04 0.13 -0.04 2.09 2.15 1d01H1 GLU 582 HB3 0.00 0.01 -0.03 -0.04 1.99 1.94 1d01H1 GLU 582 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1d01H1 GLU 582 HG3 0.00 0.08 -0.05 -0.04 2.34 2.33 1d01H1 GLY 583 H 0.00 0.17 -0.01 -0.55 8.43 8.04 1d01H1 GLY 583 HA2 0.00 0.11 0.19 -0.51 4.01 3.80 1d01H1 GLY 583 HA3 0.00 0.03 0.16 -0.51 4.01 3.70