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. Author manuscript; available in PMC: 2010 Aug 21.
Published in final edited form as: Phys Chem Chem Phys. 2009 Jul 1;11(31):6807–6819. doi: 10.1039/b904597j

Table 4.

Characteristics of the nitrogens with shortest N…S distances in fdx.

Nitrogen Residue N–S, Å S atom β, deg ξ, deg θ, deg ϕ, deg

Ser40 3.11 S1 135 123 0 2

Cys41 3.35 S1 79 95 52 41
3.13 Cys41 79 95

Arg42 3.33 S1 85 168 −16 13
2.82 Cys41 85 168 −68 72

Ala43 3.02 Cys41 55 65 −10 17

Gly44 3.30 S2 93 81 −14 36
3.78 Cys41 93 81 −49 45

Ala45 3.87 Cys41 11 100 31 36

Cys46 3.64 S2 83 14 −36 37
3.53 Cys46 83 14

Ser47 2.79 Cys46 100 141 51 61

Thr48 3.67 Cys46 132 112 40 43

Cys49 3.37 Cys49 72 19

Cys79 3.65 Cys49 118 37 21 19
3.47 Cys79 118 37

Val80 3.38 Cys79 59 83 −50 73

β is an angle between the g1 axis of the g-tensor and maximum principal value axes of the nitrogen nqi tensor. ξ is an angle between the g3 axis of the g-tensor and maximum principal value axes of the nitrogen nqi tensor. θ=θ’-90º, θ’ is the angle between the N-S vector and the normal vector to the peptide plane of the particular residue, ϕ is the angle between N–S and N–H vectors.