Table 2.
Main-chain hydrogen bonds in the X-Ray, NMR and simulated structures determined using the DSSP program (Kabsch and Sander, 1983)
| Residue | Hydrogen bond | ||||
| NH | CO | X-Ray | NMR | X-MD | NMR-MD |
| Z1 | C35 | 31 | 43 | ||
| F2 | |||||
| T3 | C33 | X | X | 33 | X |
| N4 | C33 | 96 | |||
| V5* | |||||
| S6* | |||||
| C7* | K31 | X | — | 99 | X |
| T8 | |||||
| T9 | |||||
| S10 | |||||
| K11 | |||||
| E12 | T9 | — | X | — | — |
| C13* | T9 | X | X | 52 | — |
| C13* | S10 | — | — | 45 | — |
| W14* | S10 | X | X | X | 37 |
| W14* | K11 | X | — | — | 31 |
| S15 | K11 | X | X | 89 | 84 |
| S15 | E12 | — | — | — | 25 |
| V16 | E12 | X | X | 91 | 88 |
| C17* | C13 | X | X | X | X |
| Q18* | W14 | X | X | 97 | X |
| R19* | S15 | X | X | 79 | X |
| R19* | V16 | — | — | 29 | — |
| L20* | S15 | — | — | — | 27 |
| L20* | V16 | X | X | X | 86 |
| H21 | C17 | X | X | 96 | — |
| H21 | V16 | — | — | — | 94 |
| N22 | Q18 | X | — | — | — |
| N22 | C17 | X | — | — | 61 |
| T23 | C17 | X | — | — | X |
| S24 | |||||
| R25* | |||||
| G26* | S24 | X | — | 37 | — |
| K27* | R34 | X | X | 99 | X |
| C28* | |||||
| M29* | K27 | X | — | 95 | — |
| M29* | K32 | X | X | X | 96 |
| N30 | C28 | — | — | 68 | — |
| K31* | |||||
| K32* | M29 | X | — | 84 | — |
| C33* | V5 | X | X | X | X |
| R34* | K27 | X | X | 99 | X |
| C35* | Z1 | X | X | X | 88 |
| Y36 | R25 | X | X | 97 | 59 |
| S37 | C35 | — | — | 49 | — |
Residue names with an asterisk are those for which the amide proton is found to be protected from the exchange by NMR. “X” indicates that the interaction is present in the X-ray structure, or at 100% present for NMR and simulated structures. Percentage of the structures with the hydrogen bond is indicated for NMR and solution structures when different from 100. Identified side-chain acceptors are also indicated.