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The relative orientations between 1H-15N dipolar and 15N CSA tensors for each residue in 13C, 15N N-formyl-MLF: experimental derived from R1817/R1423/5 recoupling sequences and calculated using Density Functional Theory.
| Residue | Method | αNH (degrees) | βNH (degrees) |
|---|---|---|---|
| Met | R1817/R1423/5 | 20±10 | 20±5 |
| DFT: b3lyp/tzvp | 9.8 | 14.8 | |
|
| |||
| Leu | R1817/R1423/5 | 20±10 | 25±5 |
| DFT: b3lyp/tzvp | 6.3 | 14.7 | |
|
| |||
| Phe | R1817/R1423/5 | 10±10 | 35±10 |
| DFT: b3lyp/tzvp | 24 | 19 | |
