TABLE 1.
Orientation*
|
||||||||
---|---|---|---|---|---|---|---|---|
Data Set† | N‡ | T, °C | α§ | β§ | κ = α + γ§ | Δχax × 10−8m3/mol¶ | Δχrh × 10−8m3/mol¶ | F/n,* (ppm)2 |
I¶ | 77 | 25 | 97 ± 4 | 11.7 ± 0.5° | 27 ± 5 | 2.22 ± 0.06 | −0.55 ± 0.06 | 0.05 |
II‖ | 21 | 7 | 106 ± 5 | 12.5 ± 0.5° | 26 ± 4 | 2.63 ± 0.08 | −0.79 ± 0.09 | 0.06 |
II | 21 | 15 | 106 ± 5 | 12.3 ± 0.6° | 26 ± 4 | 2.48 ± 0.08 | −0.72 ± 0.09 | 0.06 |
II | 21 | 25 | 105 ± 5 | 11.8 ± 0.6° | 26 ± 4 | 2.34 ± 0.08 | −0.62 ± 0.09 | 0.06 |
II | 21 | 35 | 105 ± 6 | 11.5 ± 0.7° | 24 ± 5 | 2.20 ± 0.08 | −0.55 ± 0.09 | 0.06 |
II | 21 | 46 | 105 ± 7 | 11.1 ± 0.7° | 24 ± 7 | 2.06 ± 0.09 | −0.49 ± 0.09 | 0.07 |
II | 21 | 57 | 105 ± 8 | 10.0 ± 0.8° | 24 ± 8 | 1.92 ± 0.9 | −0.43 ± 0.09 | 0.07 |
II | 21 | 68 | 105 ± 9 | 10.2 ± 0.8° | 24 ± 9 | 1.82 ± 0.09 | −0.38 ± 0.10 | 0.07 |
III** | 25 | 150 ± 10 | 15.8 ± 0.6° | −10 ± 5 | 2.48 ± 0.10 | −0.59 ± 0.10 |
Residual error function, (Eq. 4), after minimization.
Input δdip(obs) data set.
Number of protons in each input data set.
Data set I used all residues with a proton with δdip > |0.5|ppm, and was presented previously (30).
Data set II consists of expected rigid protons with significant δdip(obs) which are unambiguously assigned at all temperatures; they are identified in the caption to Fig. 6.
Magnetic axes and anisotropies reported for sperm whale metMbCN (29).