Table 1.
The ABACUS dataset
| Experiment | TD(F1), SW1 (Hz) | TD(F2), SW2 (Hz) | Number of scans | Acquisition times (h) |
|---|---|---|---|---|
| 1H-15N HSQC* | 256, 2200 | 8 | 0.63 | |
| CT-HNCA* | 68, 4800 | 92, 2200 | 16 | 9.9 |
| CBCA(CO)NH* | 132, 10000 | 92, 2200 | 32 | 12 |
| HNCO* | 96, 1800 | 92, 2200 | 8 | 7.2 |
| HBHA(CBCACO)NH* | 200, 4800 | 92, 2200 | 16 | 30 |
| 15N-NOESY-HSQC | 600, 12000 | 80, 2200 | 8 | 43 |
| H(C)CH-TOCSY (aliphatic) | 204, 6400 | 204, 14500 | 4 | 22 |
| (H)CCH-TOCSY (aliphatic) | 204, 14500 | 204, 14500 | 4 | 22 |
| 13C-NOESY-HSQC | 600, 12000 | 204, 14500 | 4 | 50 |
| CT-1H-13C-HSQC | 640, 14500 | 16 | 3 | |
| H(C)CH-TOCSY (aromatic) | 112, 3200 | 72, 5200 | 8 | 24 |
| (H)CCH-TOCSY (aromatic) | 72, 5200 | 72, 5200 | 8 | 17 |
| 13C-NOESY-HSQC (aromatic) | 600, 12000 | 72, 5200 | 8 | 38 |
Specific scalar-coupled experiments were chosen based on a balance between those with optimal information content and those that do not suffer from low sensitivity due to excessive relaxation losses and/or correlate weaker scalar couplings. Acquisition times are based on sparse data (30%) and a protein concentration of 0.75 mM−1 mM. All TOCSY- and NOESY-based experiments were collected at 298 K at 800 MHz while those labeled with asterisks were collected at 600 MHz. CT refers to constant-time. TD and SW refer to the time domain and sweep width, respectively. The average total acquisition time for the minimal dataset is approximately 13 days, which includes spectra sufficient for both sequential and side chain assignment as well as complete structure determination using ABACUS. Approximately four days of NMR data acquisition is required to collect the N-rooted experiments for semi-automated assignment of main chain resonances using FAWN