Table 4.
Selected inter-glycosidic tr-NOEs measured and calculated from the structures at simulation times 227 ns and 258 ns for hexa-4 and hexa-8, respectively. Bold numbers in brackets correspond to the tr-NOEs calculated by use of the CORCEMA program. The R factor is calculated according to Eq. (1) and underlined in bold italic.
|
tmix [ms] |
GlcNS6S-GlcA | GlcNS3S6S-IdoA2S | IdoA2S-GlcNS6S” | GlcNS6S”-GlcA” | |||
|---|---|---|---|---|---|---|---|
| H1–H4 | H1–H4 | H1–H3 | H1–H4 | H1–H6 | H1–H4 | H1–H3 | |
| Hexa-4·AT t =227 ns | |||||||
| 200 | 14.9 (10.5) | 15 (5.3) | 13.9 (17.3) | 9.8 (10.0) | 10.4 (9.2) | 16.2 (20.3) | 5.7 (5.1) |
| 300 | 22 (15.5) | 25.5 (8.6) | 23.4 (25.1) | 13.3 (14.5) | 15.1 (13.5) | 25.1 (28.8) | 10.1 (8.2) |
| 500 | 41.5 (26.2) | 34.9 (16.9) | 32.3 (41.0) | 24.1 (23.6) | 29.8 (22.0) | 43.3 (44.7) | 24.4 (16.0) |
| R | 0.12 | 0.34 | 0.05 | 0.00 | 0.05 | 0.01 | 0.10 |
| GlcNS6S-GlcA | GlcNS3S6S-IdoA | IdoA-GlcNS6S” | GlcNS6S”-GlcA” | ||||
| H1–H4 | H1–H4 | H1–H3 | H1–H4 | H1–H6 | H1–H4 | H1–H3 | |
| Hexa-8·AT t =258 ns | |||||||
| 200 | 5.9 (11.3) | 8.6 (5.3) | 7.7 (15.9) | 9.8 (7.3) | 4.8 (8.1) | 6.1 (2.9) | 1.3 (2.7) |
| 300 | 9.8 (16.0) | 17.3 (8.1) | 14.1 (22.4) | 15.3 (10.5) | 6.6 (11.4) | 11.0 (4.6) | 2.1 (4.3) |
| 500 | 21.1 (25.5) | 35.7 (14.9) | 28.9 (35.1) | 32 (17.1) | 13.5 (18.1) | 24.7 (9.2) | 7.7 (8.5) |
| R | 0.15 | 0.32 | 0.16 | 0.19 | 0.22 | 0.38 | 0.11 |