Table 4.
J-coupling constants and the associated sampling of the N-Cα-Cβ-O1 (χs) dihedral for the fourteen glycopeptides. The standard deviation of the calculated coupling constant values is presented in parenthesis. J-coupling constants in Hz.
| Comp | Exptd | HREXd | Motional Averd | +60°a | -60°a | ±180°a |
|---|---|---|---|---|---|---|
| 1 | 5.5,4,5 40 | 5.4(3.1), 4.3(3.5) | 4.7(1.4), 4.9(3.3) | 71.1% | 14.7% | 14.2% |
| 2 | 2.5 41 | 3.1 (1.0) | 3.3 (0.9) | 100.0% | 0.0% | 0.0% |
| 3 | 6.8,… 41 | 6.7(3.8),7.2(4.8) | 5.2(1.5),8.0(3.9) | 27.8% | 45.3% | 26.9% |
| 4 | 3.5 41 | 3.2 (1.3) | 3.3 (1.2) | 99.3% | 0.8% | 0.0% |
| 5 | 4.6,… 43 | 7.9(4.1), 5.4(4.2) | 5.5 (1.4), 6.8(3.4) | 31.7% | 26.1% | 42.2% |
| 6 | 3.443 | 3.2 (1.6) | 3.5 (1.5) | 95.7% | 1.8% | 2.5% |
| 7 | 6.6.5,242 | 8.4(4.2), 6.0(4.4) | 5.5(1.4), 7.6(3.2) | 18.8% | 30.8% | 50.4% |
| 8 | --- | 3.0 (0.9) | 3.1 (0.9) | 100.0% | 0.0% | 0.0% |
| 9 | 8.6(4.3), 5.4(4.1) | 5.5(1.5), 7.2(3.1) | 21.4% | 24.2% | 54.4% | |
| 10 | 3.2 (1.0) | 3.4 (0.9) | 100.0% | 0.0% | 0.0% | |
| 11 | 9.8(4.0), 6.1(4.4) | 5.9(1,2), 8.2(2.6) | 1.1% | 32.0% | 66.9% | |
| 12 | 3.4 (1.9) | 3.5 (1.8) | 96.4% | 3.1% | 0.6% | |
| 13 | 8.6(4.1), 5.0(4.1) | 5.7(1.4), 6.8(3.1) | 26.4% | 23.2% | 50.5% | |
| 14 | 3.1 (0.9) | 3.3 (0.9) | 99.9% | 0.0% | 0.0% | |
| Avgb | 5.9,4.9 | 7.9(4.0),5.6(4,2) | 5.4(1.4),7.1(3.2) | |||
| Avgc | 3.1 | 3.2(1.2) | 3.3(1.2) |
+60° (g+): Distributions binned from 0° to 120°, -60°(g-): Distributions binned from -120° to −0°, ±180° (anti): Distributions binned from -180° to -120° and 120° to 180°.
Ser derivatives: J values averaged over the available experimental data and from the odd numbered compounds for HREX simulations.
Thr derivatives: J values averaged over the available experimental data and from the even numbered compounds for HREX simulations. The standard deviations are also averaged for the HREX data.
For all the odd numbered systems the first value corresponds to 3JHα,Hβpro R and the second value corresponds to 3JHα,Hβpro S.