============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 7 1.000 -52.793 88.019 51.692 -99.200 -91.000 PHE 8 1.000 -48.688 84.205 60.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wk3D1 ASP 1 HA 0.00 -0.08 0.14 -0.75 4.63 3.94 2wk3D1 ASP 1 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 2wk3D1 ASP 1 HB3 0.00 -0.04 0.06 -0.04 2.70 2.68 2wk3D1 ALA 2 H 0.00 0.04 0.09 -0.55 8.40 7.99 2wk3D1 ALA 2 HA 0.00 0.04 0.57 -0.75 4.34 4.20 2wk3D1 ALA 2 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2wk3D1 GLU 3 H 0.00 0.05 0.06 -0.55 8.60 8.17 2wk3D1 GLU 3 HA 0.01 0.15 -0.02 -0.75 4.29 3.67 2wk3D1 GLU 3 HB2 0.00 -0.02 0.12 -0.04 2.09 2.16 2wk3D1 GLU 3 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 2wk3D1 GLU 3 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 2wk3D1 GLU 3 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2wk3D1 LYS 16 HA 0.04 -0.11 0.24 -0.75 4.32 3.73 2wk3D1 LYS 16 HB2 0.02 -0.01 0.07 -0.04 1.87 1.90 2wk3D1 LYS 16 HB3 0.03 -0.00 -0.09 -0.04 1.79 1.68 2wk3D1 LYS 16 HG2 0.04 -0.01 0.01 -0.04 1.46 1.47 2wk3D1 LYS 16 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 2wk3D1 LYS 16 HD2 0.02 -0.00 0.00 -0.04 1.69 1.66 2wk3D1 LYS 16 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 2wk3D1 LYS 16 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2wk3D1 LYS 16 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 2wk3D1 LEU 17 H 0.06 0.11 0.07 -0.55 8.37 8.07 2wk3D1 LEU 17 HA -0.08 0.11 0.46 -0.75 4.35 4.09 2wk3D1 LEU 17 HB2 0.04 -0.03 0.13 -0.04 1.64 1.73 2wk3D1 LEU 17 HB3 -0.44 0.03 -0.06 -0.04 1.64 1.13 2wk3D1 LEU 17 HG -0.14 0.02 -0.03 -0.04 1.64 1.46 2wk3D1 LEU 17 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 2wk3D1 LEU 17 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2wk3D1 VAL 18 H -0.06 0.18 0.17 -0.55 8.24 7.99 2wk3D1 VAL 18 HA 0.10 0.10 0.87 -0.75 4.13 4.45 2wk3D1 VAL 18 HB 0.03 0.05 0.01 -0.04 2.12 2.17 2wk3D1 VAL 18 HG13 0.04 0.00 -0.00 -0.04 0.97 0.97 2wk3D1 VAL 18 HG23 -0.01 0.01 0.10 -0.04 0.95 1.01 2wk3D1 PHE 19 H 0.29 0.11 0.10 -0.55 8.34 8.29 2wk3D1 PHE 19 HA 0.06 0.11 0.49 -0.75 4.62 4.53 2wk3D1 PHE 19 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 2wk3D1 PHE 19 HB3 0.06 -0.03 0.17 -0.04 3.06 3.21 2wk3D1 PHE 19 HD2 0.03 0.02 0.02 -0.04 7.28 7.31 2wk3D1 PHE 19 HE2 0.02 -0.00 0.00 -0.04 7.38 7.35 2wk3D1 PHE 19 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2wk3D1 PHE 20 H 0.37 0.08 0.18 -0.55 8.34 8.42 2wk3D1 PHE 20 HA 0.06 0.17 0.73 -0.75 4.62 4.83 2wk3D1 PHE 20 HB2 0.03 0.03 0.05 -0.04 3.15 3.23 2wk3D1 PHE 20 HB3 0.07 -0.03 0.13 -0.04 3.06 3.18 2wk3D1 PHE 20 HD2 0.03 0.00 -0.03 -0.04 7.28 7.24 2wk3D1 PHE 20 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 2wk3D1 PHE 20 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.28 2wk3D1 ALA 21 H 0.21 0.15 0.16 -0.55 8.40 8.37 2wk3D1 ALA 21 HA -0.14 0.15 0.67 -0.75 4.34 4.26 2wk3D1 ALA 21 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 2wk3D1 GLU 22 H -0.05 0.13 0.02 -0.55 8.60 8.15 2wk3D1 GLU 22 HA -0.11 0.26 0.71 -0.75 4.29 4.39 2wk3D1 GLU 22 HB2 -0.05 0.01 -0.04 -0.04 2.09 1.98 2wk3D1 GLU 22 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 2wk3D1 GLU 22 HG2 -0.10 0.00 0.04 -0.04 2.34 2.24 2wk3D1 GLU 22 HG3 -0.11 0.04 0.03 -0.04 2.34 2.26