Table 1. 13C HFI and 15N HFI for CO and CN Bound to Fe-Centers.
| species | A13C (MHz) | [α, β, γ] (deg)a | assignment | reference |
|---|---|---|---|---|
| CpI Hox ([2-13C]-Tyr) | [30.9, 23.3, 30.2] | [60, 120, 170] | CNd | this work |
| [5.22, 5.24, 4.16] | [30, 90, 0] | CNp | this work | |
| CpI Hox-CO ([2-13C]-Tyr) | [7.0, 7.0, 7.2] | [0, 0, 0] | CNa | this work |
| [3.75, 3.75, 3.90] | [0, 0, 0] | CNb | this work | |
| DdS Hox-13CO | [15.6, 16.6, 19.2] | COext | (17) | |
| [8.5, 9.8, 3.9] | CObridge | (17) | ||
| [3.2, 3.7, 4.4] | COd | (17) | ||
| Mb-13CN | [−23.0, −27.6, −28.7] | Fe(III)-CN | (21) | |
| Pf Fd-13CN | [−4.5, −4.5, +0.1] | [4Fe-4S]+-CN | (22) |
| species | A15N (MHz) | [α, β, γ] (deg) | assignment | reference |
|---|---|---|---|---|
| CpI Hox ([15N]-Tyr) | [0.8, 6.3, −1.2] | [45, −20, 0] | CNd | this work |
| DdS Hox | [2.1, 5.3, −0.6]b | [41, 24, 0] | CNd | (3) |
| [1.4, 2.7, 2.0]b | [40, 25, 0] | DTMA | (3) | |
| [−3.4, 2.0, −1.0]b | [0, 4, 20] | Lys | (3) | |
| DdS Hox-CO | [0.56, −0.28, 0.79]b | [0, −10, 0] | (17) | |
| Mb-C15N | [n.d., n.d., 5.25] | Fe(III)-CN | (23) | |
| Pf Fd-C15N | [+1.8, +1.0, −2.4] | [4Fe-4S]+-CN | (22) |
a
Euler angles are relative to g-frame defined by g1 < g2 < g3. For Hox, this corresponds to gz < gy < gx as we assign the local z-axis of Fed to the Fe-CObridge bonding vector.
b
Determined by scaling the experimentally determined 14N HFI by the ratio of the 15N/14N Larmor frequencies (1.4028).
c
Abbreviations: Mb = myoglobin; Pf Fd = [4Fe-4S] ferredoxin from Pyrococcus furiosus; n.d. = not determined.