Table 3.
Proton Crosspeak Predictions for TIP3P and TIP4P-Ew for the 800 MHz Spectra in 2H2Oa
| Isim | Iexp | proton 1 | proton 2 | Isim | Iexp | proton 1 | proton 2 |
|---|---|---|---|---|---|---|---|
| TIP3P | TIP4P-Ew | ||||||
| 11.7 | < 1.0 | HA VAL24 | HB3 ASN27 | 8.0 | 7.4 | HB ALA21 | HG VAL24 |
| 10.0 | 1.8 | HB3 ASP23 | HB2 SER26 | 3.9 | 5.1 | HG3 GLU22 | HG VAL24 |
| 6.1 | – | HA GLU22 | HA ASN27 | 3.1 | – | HA GLU22 | HA ASN27 |
| 5.8 | 7.4 | HB ALA21 | HG VAL24 | 3.0 | 1.4 | HA VAL24 | HB2 ASN27 |
| 5.0 | 5.1 | HG3 GLU22 | HG VAL24 | 2.8 | 1.8 | HB3 ASP23 | HB2 SER26 |
| 5.0 | 1.4 | HA VAL24 | HB2 ASN27 | 2.7 | < 1.0 | HA VAL24 | HB3 ASN27 |
| 3.0 | 3.8 | HB3 GLU22 | HG VAL24 | 2.7 | 2.4 | HB2 GLU22 | HG VAL24 |
| 3.0 | 1.8 | HG VAL24 | HB3 ASN27 | 2.3 | 3.8 | HB3 GLU22 | HG VAL24 |
| 3.0 | 4.3 | HG2 GLU22 | HG VAL24 | 2.2 | 4.3 | HG2 GLU22 | HG VAL24 |
| 2.9 | – | HA ASP23 | HA LYS28 | 2.2 | 0.8 | HA GLU22 | HG VAL24 |
| 2.7 | – | HB3 ASP23 | HE2 LYS28 | 1.8 | – | HB VAL24 | HB2 ASN27 |
| 2.5 | – | HG2 GLU22 | HA ASN27 | 1.6 | 1.3 | HG VAL24 | HB2 SER26 |
| 2.5 | 1.6 | HG VAL24 | HB2 ASN27 | 1.5 | 1.8 | HG VAL24 | HB3 ASN27 |
| 2.5 | 2.4 | HB2 GLU22 | HG VAL24 | 1.5 | 3.1 | HG VAL24 | HE2 LYS28 |
| 2.4 | – | HB ALA21 | HA ASN27 | 1.5 | – | HB3 ASP23 | HA LYS28 |
| 2.3 | – | HA VAL24 | HA ASN27 | 1.4 | – | HG VAL24 | HA SER26 |
| 2.2 | – | HB ALA21 | HB2 SER26 | 1.4 | 1.6 | HG VAL24 | HB2 ASN27 |
| 2.1 | – | HG VAL24 | HA GLY29 | 1.4 | – | HA VAL24 | HB2 LYS28 |
| 2.0 | – | HA GLY25 | HA GLY29 | 1.4 | – | HG2 GLU22 | HA ASN27 |
| 2.0 | 3.1 | HG VAL24 | HE2 LYS28 | 1.3 | – | HB ALA21 | HB2 SER26 |
| 1.9 | – | HB3 ASP23 | HG3 LYS28 | 1.3 | – | HA SER26 | HE2 LYS28 |
| 1.8 | – | HA GLU22 | HA GLY29 | 1.3 | – | HB ALA21 | HB3 ASP23 |
| 1.8 | 1.3 | HG VAL24 | HB2 SER26 | 1.3 | – | HB ALA21 | HA ASP23 |
| 1.8 | – | HG3 GLU22 | HB2 SER26 | 1.2 | – | HG VAL24 | HA ASN27 |
| 1.8 | – | HG3 LYS28 | HB ALA30 | 1.2 | – | HA GLY25 | HE2 LYS28 |
| 1.6 | – | HG2 GLU22 | HB2 ASN27 | 1.1 | 0.9 | HG VAL24 | HA LYS28 |
| 1.6 | – | HG VAL24 | HD2 LYS28 | 1.1 | – | HB2 SER26 | HE2 LYS28 |
| 1.6 | 0.8 | HA GLU22 | HG VAL24 | 1.0 | – | HA ASP23 | HB2 SER26 |
| 1.6 | – | HG3 GLU22 | HA ASN27 | 1.0 | – | HB ALA21 | HA SER26 |
| 1.5 | – | HG VAL24 | HB3 SER26 | 1.0 | 2.5 | HB2 ASN27 | HB ALA30 |
| 1.5 | – | HB ALA21 | HB ALA30 | 1.0 | – | HG VAL24 | HB3 SER26 |
| 1.5 | – | HB2 SER26 | HE2 LYS28 | False Negatives | |||
| 1.5 | – | HA GLY25 | HE2 LYS28 | 0.9 | 1.8 | HA GLY25 | HD2 LYS28 |
| 1.4 | – | HB2 GLU22 | HA GLY29 | 0.4 | 1.0 | HB3 SER26 | HG3 LYS28 |
| 1.3 | – | HA ASP23 | HB2 SER26 | 0.1 | 2.2 | HB3 ASP23 | HB3 SER26 |
| 1.3 | 1.8 | HA GLY25 | HD2 LYS28 | −0.1 | 0.8 | HB2 ASP23 | HB3 SER26 |
| 1.3 | – | HB3 ASP23 | HB2 LYS28 | −0.1 | 3.9 | HB3 ASN27 | HB ALA30 |
| 1.3 | – | HB VAL24 | HB3 ASN27 | −0.3 | 1.7 | HB2 ASP23 | HB2 SER26 |
| 1.2 | – | HB ALA21 | HB2 ASN27 | ||||
| 1.2 | – | HA SER26 | HE2 LYS28 | ||||
| 1.2 | – | HG VAL24 | HA ASN27 | ||||
| 1.2 | – | HA GLU22 | HA LYS28 | ||||
| 1.2 | 3.9 | HB3 ASN27 | HB ALA30 | ||||
| 1.2 | – | HB ALA21 | HB3 ASP23 | ||||
| 1.2 | 2.2 | HB3 ASP23 | HB3 SER26 | ||||
| 1.2 | – | HB3 ASP23 | HD2 LYS28 | ||||
| 1.2 | – | HB2 SER26 | HG3 LYS28 | ||||
| 1.1 | – | HB3 ASP23 | HA GLY25 | ||||
| 1.1 | – | HE2 LYS28 | HB ALA30 | ||||
| 1.1 | – | HB ALA21 | HB2 LYS28 | ||||
| 1.1 | – | HB3 GLU22 | HA ASN27 | ||||
| 1.1 | – | HB3 ASP23 | HG2 LYS28 | ||||
| 1.1 | – | HG VAL24 | HA SER26 | ||||
| 1.0 | – | HA VAL24 | HE2 LYS28 | ||||
| 1.0 | – | HB ALA21 | HA ASP23 | ||||
| 1.0 | – | HG3 GLU22 | HB2 ASN27 | ||||
| 1.0 | – | HB ALA21 | HA ALA30 | ||||
| 1.0 | – | HB3 GLU22 | HB2 ASN27 | ||||
| 1.0 | – | HB ALA21 | HA VAL24 | ||||
| 1.0 | – | HG2 GLU22 | HA GLY29 | ||||
| False Negatives | |||||||
| 0.9 | 1.0 | HG VAL24 | HA LYS28 | ||||
| 0.3 | 1.0 | HB3 SER26 | HG3 LYS28 | ||||
| 0.1 | 2.5 | HB2 ASN27 | HB ALA30 | ||||
| 0.0 | 0.8 | HB2 ASP23 | HB3 SER26 | ||||
| −0.7 | 1.7 | HB2 ASP23 | HB2 SER26 | ||||
a
Experimental intensities (Iexp) are normalized to the intensity of the weakest assigned peak. Simulation intensities (Isim) are normalized to experimental intensity as described in the Methods section. Experimental intensities are labeled as a dash if the peak is absent or < 1.0 if some evidence of a peak is present but is too weak to be assigned.