Table 4.
The top eleven rows of the table are mLRM enthalpy and entropy parameters: Ev, σv, Ew and σw translated to Lifson-Roid (v,w) and Zimm-Bragg equivalents (σ, s) at T = 300 K. All enthalpies have units of kcal/mol and all entropies are dimensionless “pure” entropies. Free energy differences are calculated by Eq. 6 at T = 300 K. The middle six lines are DCM parameters: δa and δc are the dimensionless entropy parameters of the alpha helix and coil states (respectively) and vc is the enthalpy of the coil state. The bottom two lines of the table are average helix propensity from Pace and Scholtz [4] is given by <hp> and their standard deviation given by σhp. For GLU and ARG, the Pace and Scholtz values were averaged. Quantities indicated with a dagger superscript are arbitrarily defined to set a reference without loss of generality.
| Parameter | Endcap | ALA | Glu/Arg | VAL | GLY | |
|---|---|---|---|---|---|---|
| Ev | −0.676 | 1.06 | 1.06 | 1.06 | 1.06 | |
| σv | −3.30 | −1.40 | −1.40 | −1.40 | −1.40 | |
| Ew | - | −1.09 | −0.711 | −0.312 | −0.09 | |
| σw | - | −1.38 | −1.38 | −1.38 | −1.38 | |
| v | 0.114 | 0.042 | 0.042 | 0.042 | 0.042 | |
| w | - | 1.553 | 0.826 | 0.424 | 0.293 | |
| σ | 0.013 | 1.77×10−3 | 1.77×10−3 | 1.77×10−3 | 1.77×10−3 | |
| s | - | 1.395 | 0.792 | 0.407 | 0.294 | |
| ΔGLRM | - | −0.264 | 0.515 | 0.115 | 1.736 | |
| ΔΔGLRM | - | 0 | 0.78 | 0.38 | 2.0 | |
| hpLRM | - | 0 | 0.39 | 0.19 | 1.0 | |
|
|
2† | 2.60 | 0.39 | 1.60 | 0.39 | |
|
|
−3.10 | −1.27 | −0.53 | −2.54 | −1.43 | |
|
|
3.50 | 3.60 | 3.53 | 2.40 | 3.53 | |
| ΔGDCM | 0.35 | −1.045 | 0.055 | −0.725 | 0.955 | |
| ΔΔGDCM | 1.85 | 0 | 1.10 | 0.32 | 2.0 | |
| hpDCM | 0.93 | 0 | 0.32 | 0.16 | 1.0 | |
| <hp> | - | 0 | 0.6 | 0.18 | 1.0 | |
| σhp | - | 0 | 0.20 | 0.22 | 0 |