Table 3. Details of Solid-State NMR Structure Calculations Based on 1H–1H Contacts and Structural Statistics.
| protein and labeling | software | input peak lists from 1H-detected experiments | distance restraints (of which long-range) | distance restraints per residue | torsion angle restraints | other restraints | backbone rmsd, Å (heavy-atom rmsd, Å) | PDB ID | ref |
|---|---|---|---|---|---|---|---|---|---|
| GB1 | |||||||||
| U-1HN, 2H, 13C, 15N | XPLOR-NIH | CON(H)H, HN(H)H, N(H)H | 517 (142) | 9.2 | 94 | 0.82 (1.71) | (270) | ||
| U-13C, 15N | UNIO/CYANA | (H)NHH, (H)CHH, arom. H(H)CH | 766 (236) | 13.7 | 108 | 0.48 (1.04) | 5JXV | (111) | |
| SH3 | |||||||||
| U-(25%)1HN, 2H, 13C, 15N | ARIA | H(H)NH, H(H)CH | 294 (148) | 4.7 | 70 | 1.16 (2.09) | (235) | ||
| U-(25%)1HN, 2H, 13C, 15N | ARIA | HN(H)(H)NH | 99 (45) | 1.6 | N/A | 1.28 (2.05) | (249) | ||
| U-1HN, 2H, 13C, 15N | eNORA2 | H(H)NH | 112 | 1.8 | N/A | 0.56 | (252) | ||
| Ubiquitin | |||||||||
| U-2H, 15N, LV-13CHD2 | CYANA | HN(H)H, (H)CH(H)CH | 110 (60) | 1.4 | N/A | 0.72 | 2L3Z | (97) | |
| (1) U-1HN, 2H, 13C, 15N; (2) U-2H, 15N, ILV-13CHD2 | CYANA | (1): HN(H)H; (2): (H)CH(H)CH | 212 (104) | 2.8 | 120 | 0.55 (1.06) | (142) | ||
| SOD | |||||||||
| U-1HN, 2H, 13C, 15N | UNIO/CYANA | (H)NHH | 192 (120) | 1.3 | 182 | 1.64 | (112) | ||
| U-1HN, 2H, 13C, 15N | UNIO/CYANA | (H)NHH | 257 | 1.7 | 182 | 175 PRE | 1.66 | 2LU5 | (177) |
| U-1HN, 2H, 13C, 15N | CYANA | (H)NHH | 297 | 1.9 | 182 | 445 PCS | 1.71 | (269) | |
| M2 | |||||||||
| U-1HN, 2H, 13C, 15N, ILV-13CHD2 | XPLOR-NIH | (H)CHH, (H)NHH | 191 | 4.4 | 92 | 13C-det. TEDOR, PDSD, PAR, RFDR | 0.7 (1.1) | 2N70 | (140) |
| BacA | |||||||||
| U-1HN, 2H, 13C, 15N | XPLOR-NIH | HN(H)(H)NH | 1932 (488) | 18.8 | 172 | 116 H-bond, 13C-det. PDSD, N(HH)C | 0.4 (1.0) | 2N3D | (233) |
| AP205CP | |||||||||
| U-13C, 15N | UNIO/CYANA | (H)NHH, (H)CHH | 1376 (410) | 5.3 | 352 | 27 H-bond | 1.23 (1.84) | 5JZR | (111) |
| OmpG | |||||||||
| U-1HN, 2H, 13C, 15N | ARIA | (H)NHH, (H)N(HH)NH | 1847 (435) | 6.6 | 256 | 184 H-bond, 13C-det. DARR | 1.19 | 5MWV | (227) |
| hCAII | |||||||||
| U-13C, 15N | ARIA | H(H)NH, H(H)CH | 1583 (376) | 5.9 | 302 | 2.2 (2.8) | 6QEB | (271) | |
| AlkL | |||||||||
| (1) U-1HN, 2H, 13C, 15N; (2) U-13C, 15N | CYANA | (1) (H)NH(H)NH; (2): H(H)NH, H(H)CH, (H)N(HH)NH, (H)C(HH)CH (H)NH(H)NH | 769 (323) | 3.1 | 303 | 94 H-bond | 0.66 (1.40) | 6QWR | (60) |
| HELLF | |||||||||
| (1) U-13C, 15N; (2) 1/1 U-1H, 14N/U-1HN, 2H, 15N | ARIA | (1): H(H)NH, H(H)CH; (2) H(H)NH | 211 (143) | 4.5 | 68 | 26 H-bond | 0.73 (1.18) | 6EKA | (215) |
| mixed labeling: H(H)NH | |||||||||
| VDAC1 | |||||||||
| U-1HN, 2H, 13C, 15N | CYANA | HN(H)(H)NH | 97 (60) | 0.34 | 292 | 76 H-bond, 5 PRE, 38 AFMa | 2.2 (2.8) | 7QI2 | (225) |
a
13Cα–13Cα distance restraints based on AFM-determined barrel shape.