Table 1.
Comparison of all ssNMR measurements, ensemble statistics at the {010}-LRAP(pS) and {010}-LRAP interfaces (Figure 7), and a representative structure from biased structure prediction at the {010}-LRAP(pS) interface.
| Measurement | Label | Distance off (Å) | Distance on (Å) | {010}-LRAP(pS) | {010}-LRAP | Rep. Model | Ref. |
|---|---|---|---|---|---|---|---|
| G8-Y12 (pS) | 13C′-15N | 5.4 ± 0.5 | 6.1±0.5 | 7.1±1.4 Å (21) | 6.2 Å | New | |
| G8-Y12 | 13C′-15N | 6.1 ± 0.5 | 5.5±0.5 | 6.5±1.1 Å (15) | New | ||
| L15-V19 (pS) | 13C′-15N | 5.9 ± 0.5 | 5.0±0.5 | 5.2±0.9 Å (37) | 5.4 Å | New | |
| L15-V19 | 13C′-15N | 5.0 ± 0.5 | 4.9±0.5 | 5.4±0.9 Å (26) | New | ||
| V19-L23 (pS) | 13C′-15N | 6.1 ± 0.5 | 5.6±0.5 | 5.5±1.3 Å (20) | 4.3 Å | New | |
| V19-L23 | 13C′-15N | 6.8 ± 0.5 | 5.6±0.5 | 5.3±1.0 Å (23) | New | ||
| K24-S28 | 13C′-15N | 4.5 ± 0.5 | 5.7±0.5 | 4.7±1.0 Å (6) | 4.9±0.9 Å (13) | 4.7 Å | New |
| L42-A46 | 13C′-15N | 5.3 ± 0.5 | 5.6±0.5 | 6.1±1.0 Å (30) | 6.2±1.0 Å (31) | 7.3Å | 20 |
| A49-T53 | 13C′-15N | 5.9 ± 0.5 | 6.9±1.0 | 5.8±1.6 Å (31) | 6.1±1.7 Å (39) | 4.6 Å | 20 |
| K54-V58 | 13C′-15N | 5.5 ± 0.5 | 5.5±0.5 | 5.1±1.4 Å (15) | 5.0±1.1 Å (16) | 3.9 Å | 21 |
| G8-HAp (pS) | 13C′-31p | 9.0 ± 0.5 | 6.5±0.5 | 8.6±1.6 Å (10) | 8.1 Å | New | |
| G8-HAp | 13C′-31p | >12± 1.0 | 8.0±0.5 | 9.3±1.5 Å (15) | New | ||
| L15-HAp (pS) | 13C′-31p | 6.0 ± 0.5 | 5.3±0.5 | 7.7±1.3 Å (6) | 8.5 Å | New | |
| L15-HAp | 13C′-31p | >12 ± 1.0 | 9.0±1.0 | 10.1±2.0 Å (36) | New | ||
| V19-HAp (pS) | 13C′-31p | 9.0 ± 0.5 | 7.0±0.5 | 8.9±1.3 Å (10) | 7.3 Å | New | |
| V19-HAp | 13C′-31p | >10± 1.0 | 9.0±1.0 | 10.6±2.0 Å (28) | New | ||
| K24-HAp | 13C′-31p | >12± 1.0 | 9.0±1.0 | 12.3±2.5 Å (12) | 12.4±2.6 Å (17) | 8.1 Å | New |
| A46-HAp | 13Cβ-31p | >12 ± 1.0 | 8.0±0.5 | 9.5±1.8 Å (17) | 9.2±1.9 Å (17) | 8.5Å | 20 |
| K52-HAp | 15Nζ-31p | >10 ± 1.0 | 4.0±1.0 | 6.6±3.0 Å (41) | 6.4±2.8Å (45) | 3.9 Å | 20 |
| K54-HAp | 13C′-31p | >12 ± 1.0 | 6.5±0.5 | 8.7±1.2 Å (8) | 8.6±0.1 Å (5) | 9.7 Å | 21 |
| V58-HAp | 13C′-31p | >12 ± 1.0 | 5.8±0.5 | 7.9±1.3 Å (10) | 7.5±1.3 Å (13) | 7.4 Å | 21 |
The residue for which the Measurement was acquired, the placement of the isotopic Label, the experimentally determined Distance off (Å)(distance to nearest 31P for desorbed LRAP) and Distance on (Å) (distance to nearest 31P for adsorbed LRAP), ensemble statistics at the {010}-LRAP(pS) and {010}-LRAP interfaces from biased predictions with a weight w of 1 kcal/mol (values are mean distances from the 100 structures with lowest Econstraint, errors are standard deviation, values in parenthesis indicate number of structures from the 100 structures with lowest Econstraint that met the measurement within experimental error), and corresponding prediction from a representative model (Rep. Model) at the {010}-LRAP(pS) interface. Measurements made for desorbed HAp (Distance off) are to ensure that signal in the adsorbed state (Distance on) arise from HAp-incorporated 31P. The primary structure of LRAP(pS) is: MPLPPHPGSPGYINLpSYEVLTPLKWYQSMIRQP PLSPILPELPLEAWPATDKTKREEVD