Table 13.
NOESY NMR restraints with mixing time 0.8s of ‘fast’ trinucleotide and MD restraint penalty values for Rp- and Sp-diastereomers.
| # | Residue number, Residue name, Atom Name | Residue number, Residue name, Atom Name | Distance, Å | Restraint penalty, kcal/mol |
|
|---|---|---|---|---|---|
| Rp | Sp | ||||
| 1 | 1 dT H1' | 1 dT H3' | 4.65 | 0 ± 0 | 0 ± 0 |
| 2 | 1 dT H1' | 1 dT H6 | 2.80 | 0.59 ± 0.61 | 8.13 ± 1.68 |
| 3 | 1 dT H2'2 | 1 dT H1' | 3.46 | 0 ± 0 | 0 ± 0.01 |
| 4 | 1 dT H2'2 | 1 dT H2'1 | 2.68 | 0.1 ± 0.14 | 0.06 ± 0.1 |
| 5 | 1 dT H2'2 | 1 dT H3' | 3.55 | 0 ± 0 | 0 ± 0 |
| 6 | 1 dT H2'2 | 1 dT H4' | 4.35 | 0 ± 0 | 0 ± 0 |
| 7 | 1 dT H2'2 | 1 dT H6 | 3.59 | 0 ± 0 | 0.02 ± 0.09 |
| 8 | 1 dT H2'1 | 1 dT H1' | 4.12 | 0 ± 0 | 0 ± 0 |
| 9 | 1 dT H2'1 | 1 dT H3' | 3.05 | 0 ± 0 | 0 ± 0 |
| 10 | 1 dT H2'1 | 1 dT H6 | 2.66 | 0 ± 0 | 0 ± 0 |
| 11 | 1 dT H4' | 1 dT H1' | 3.65 | 0.04 ± 0.12 | 0.17 ± 0.31 |
| 12 | 1 dT H4' | 1 dT H3' | 3.19 | 0 ± 0 | 0 ± 0 |
| 13 | 1 dT H4' | 1 dT H6 | 4.49 | 7.82 ± 1.58 | 0.1 ± 0.21 |
| 14 | 1 dT H5'1 | 1 dT H3' | 3.33 | 0 ± 0 | 0.19 ± 0.49 |
| 15 | 1 dT H5'1 | 1 dT H4' | 2.82 | 0.11 ± 0.21 | 0.32 ± 0.42 |
| 16 | 1 dT H5'1 | 1 dT H6 | 4.09 | 0.51 ± 0.69 | 0.02 ± 0.11 |
| 17 | 1 dT H5'2 | 1 dT H3' | 3.42 | 0.19 ± 0.31 | 0.38 ± 0.58 |
| 18 | 1 dT H5'2 | 1 dT H4' | 2.78 | 0.32 ± 0.34 | 0.22 ± 0.44 |
| 19 | 1 dT H5'2 | 1 dT H6 | 3.96 | 0.33 ± 0.61 | 0.1 ± 0.33 |
| 20 | 1 dT H6 | 1 dT H3' | 3.44 | 6.01 ± 1.81 | 0.31 ± 0.5 |
| 21 | 1 dT M7 | 1 dT H6 | 2.59 | 0 ± 0 | 0 ± 0 |
| 22 | 2 dC H1' | 2 dC H2'1 | 3.19 | 0 ± 0 | 0 ± 0 |
| 23 | 2 dC H1' | 2 dC H5'1 | 3.99 | 0.05 ± 0.13 | 1.03 ± 0.62 |
| 24 | 2 dC H1' | 2 dC H5'2 | 4.07 | 1.42 ± 0.89 | 0 ± 0 |
| 25 | 2 dC H1' | 2 dC H6 | 2.86 | 5.02 ± 1.23 | 1.86 ± 1.05 |
| 26 | 2 dC H2'2 | 2 dC H1' | 2.72 | 0 ± 0 | 0 ± 0 |
| 27 | 2 dC H2'2 | 2 dC H2'1 | 2.51 | 0.12 ± 0.15 | 0.19 ± 0.2 |
| 28 | 2 dC H2'2 | 2 dC H3' | 3.24 | 0 ± 0 | 0 ± 0 |
| 29 | 2 dC H2'2 | 2 dC H5 | 4.48 | 2.34 ± 1.38 | 2.75 ± 1.52 |
| 30 | 2 dC H2'2 | 2 dC H6 | 3.24 | 2.37 ± 1.1 | 0 ± 0 |
| 31 | 2 dC H2'2 | 2 dC H5'1 | 4.64 | 0 ± 0 | 0 ± 0 |
| 32 | 2 dC H2'2 | 2 dC H5'2 | 4.81 | 0.04 ± 0.13 | 0 ± 0 |
| 33 | 2 dC H2'1 | 2 dC H5'1 | 4.04 | 0 ± 0 | 0 ± 0 |
| 34 | 2 dC H2'1 | 2 dC H5'2 | 3.93 | 0 ± 0 | 0 ± 0 |
| 35 | 2 dC H3' | 2 dC H1' | 4.65 | 0 ± 0 | 0 ± 0 |
| 36 | 2 dC H3' | 2 dC H2'1 | 2.98 | 0 ± 0 | 0 ± 0 |
| 37 | 2 dC H3' | 2 dC H5'1 | 2.93 | 0 ± 0.01 | 0 ± 0 |
| 38 | 2 dC H3' | 2 dC H5'2 | 2.91 | 4.07 ± 1.28 | 1.54 ± 0.85 |
| 39 | 2 dC H3' | 2 dC H6 | 3.89 | 0.7 ± 0.63 | 0.44 ± 0.45 |
| 40 | 2 dC H4' | 2 dC H5'1 | 2.14 | 9.65 ± 1.32 | 5.31 ± 1.5 |
| 41 | 2 dC H4' | 2 dC H5'2 | 2.14 | 0.05 ± 0.13 | 7.65 ± 1.49 |
| 42 | 2 dC H5 | 2 dC H2'1 | 4.01 | 0 ± 0 | 0.04 ± 0.09 |
| 43 | 2 dC H5 | 2 dC H5'1 | 4.81 | 0 ± 0 | 0.54 ± 0.59 |
| 44 | 2 dC H5 | 2 dC H5'2 | 4.84 | 1.31 ± 1.1 | 0 ± 0 |
| 45 | 2 dC H5 | 2 dC H6 | 2.50 | 0 ± 0.01 | 0 ± 0 |
| 46 | 2 dC H6 | 2 dC H2'1 | 2.63 | 0 ± 0.01 | 0 ± 0.01 |
| 47 | 2 dC H6 | 2 dC H5'1 | 3.43 | 0 ± 0 | 0.17 ± 0.26 |
| 48 | 2 dC H6 | 2 dC H5'2 | 3.42 | 0 ± 0 | 0.01 ± 0.05 |
| 49 | 3 d(p*A) H1' | 3 d(p*A) H8 | 3.41 | 2.03 ± 0.77 | 1.35 ± 0.66 |
| 50 | 3 d(p*A) H2'2 | 3 d(p*A) H1' | 2.64 | 0 ± 0 | 0 ± 0 |
| 51 | 3 d(p*A) H2'2 | 3 d(p*A) H2'1 | 2.83 | 0.04 ± 0.08 | 0.06 ± 0.12 |
| 52 | 3 d(p*A) H2'2 | 3 d(p*A) H3' | 3.60 | 0 ± 0 | 0 ± 0 |
| 53 | 3 d(p*A) H2'2 | 3 d(p*A) H8 | 3.92 | 0.58 ± 0.49 | 1.14 ± 0.72 |
| 54 | 3 d(p*A) H2'1 | 3 d(p*A) H1' | 3.38 | 0 ± 0 | 0 ± 0 |
| 55 | 3 d(p*A) H2'1 | 3 d(p*A) H3' | 3.14 | 0 ± 0 | 0 ± 0 |
| 56 | 3 d(p*A) H2'1 | 3 d(p*A) H8 | 2.82 | 0.23 ± 0.38 | 0.09 ± 0.21 |
| 57 | 3 d(p*A) H2 | 3 d(p*A) H1' | 4.06 | 0.41 ± 0.49 | 1.9 ± 1.08 |
| 58 | 3 d(p*A) H2 | 3 d(p*A) H2'1 | 4.47 | 5.3 ± 2.65 | 0.73 ± 0.78 |
| 59 | 3 d(p*A) H3' | 3 d(p*A) H1' | 3.97 | 0.02 ± 0.07 | 0.02 ± 0.07 |
| 60 | 3 d(p*A) H3' | 3 d(p*A) H8 | 3.46 | 0 ± 0 | 1.34 ± 1.11 |
| 61 | 3 d(p*A) H4' | 3 d(p*A) H1' | 3.15 | 0.4 ± 0.46 | 0.13 ± 0.26 |
| 62 | 3 d(p*A) H4' | 3 d(p*A) H2'1 | 3.59 | 1.53 ± 0.75 | 1.24 ± 0.71 |
| 63 | 3 d(p*A) H4' | 3 d(p*A) H2'2 | 3.50 | 0 ± 0 | 0.34 ± 0.47 |
| 64 | 3 d(p*A) H4' | 3 d(p*A) H8 | 4.22 | 0 ± 0.03 | 0.07 ± 0.16 |
| 65 | 1 dT H1' | 2 dC H5'1 | 3.70 | 0.79 ± 0.81 | 3.59 ± 1.59 |
| 66 | 1 dT H1' | 2 dC H5'2 | 3.72 | 0 ± 0 | 0.84 ± 0.69 |
| 67 | 1 dT H1' | 2 dC H6 | 4.36 | 0.11 ± 0.22 | 0.16 ± 0.33 |
| 68 | 1 dT H2'2 | 2 dC H6 | 3.94 | 0 ± 0 | 0 ± 0 |
| 69 | 1 dT H2'2 | 2 dC H5'1 | 3.97 | 0 ± 0 | 0 ± 0 |
| 70 | 1 dT H2'2 | 2 dC H5'2 | 4.09 | 0 ± 0 | 0 ± 0 |
| 71 | 1 dT H2'1 | 2 dC H5 | 4.54 | 0 ± 0.03 | 0 ± 0 |
| 72 | 1 dT H2'1 | 2 dC H6 | 3.78 | 0.02 ± 0.09 | 0 ± 0 |
| 73 | 1 dT H3' | 2 dC H5'1 | 3.35 | 0.11 ± 0.21 | 0 ± 0 |
| 74 | 1 dT H3' | 2 dC H5'2 | 3.34 | 0.44 ± 0.49 | 0.44 ± 0.5 |
| 75 | 1 dT H3' | 2 dC H6 | 4.08 | 0.34 ± 0.46 | 1.2 ± 0.88 |
| 76 | 1 dT H6 | 2 dC H5'1 | 4.52 | 0 ± 0.02 | 0 ± 0.03 |
| 77 | 1 dT H6 | 2 dC H5'2 | 4.65 | 0 ± 0 | 0.73 ± 0.82 |
| 78 | 1 dT M7 | 2 dC H5 | 4.46 | 0.05 ± 0.19 | 0 ± 0.03 |
| 79 | 1 dT H6 | 3 d(p*A) H2'1 | 5.38 | 0.01 ± 0.13 | 0.35 ± 0.57 |
| 80 | 2 dC H2'2 | 3 d(p*A) H8 | 4.28 | 2.01 ± 1.31 | 0 ± 0 |
| 81 | 2 dC H2'1 | 3 d(p*A) H8 | 4.35 | 1.44 ± 0.78 | 0 ± 0 |
| 82 | 2 dC H6 | 3 d(p*A) H2'1 | 4.72 | 1.38 ± 1.11 | 0.14 ± 0.35 |
| 83 | 3 d(p*A) H2 | 1 dT M7 | 4.87 | 0.29 ± 0.49 | 0 ± 0 |
| 84 | 3 d(p*A) H8 | 2 dC H5'1 | 5.93 | 0 ± 0 | 0 ± 0 |
| 85 | 3 d(p*A) H8 | 2 dC H5'2 | 5.41 | 0 ± 0 | 0.97 ± 0.83 |
| 86 | 1 dT H1' | 3 d(p*A) Me | 4.92 | 0 ± 0 | 0 ± 0 |
| 87 | 1 dT H4' | 3 d(p*A) Me | 4.32 | 0.79 ± 0.82 | 0.17 ± 0.39 |
| 88 | 1 dT H6 | 3 d(p*A) Me | 4.84 | 0.21 ± 0.39 | 0 ± 0 |
| 89 | 2 dC H1' | 3 d(p*A) Me | 4.02 | 0.05 ± 0.16 | 0.04 ± 0.17 |
| 90 | 2 dC H3' | 3 d(p*A) Me | 3.86 | 0 ± 0 | 0 ± 0 |
| 91 | 3 d(p*A) H2 | 3 d(p*A) Me | 4.07 | 1.46 ± 1.17 | 0.87 ± 0.95 |
| 92 | 3 d(p*A) H4' | 3 d(p*A) Me | 3.42 | 0.18 ± 0.43 | 0.45 ± 0.56 |
| 93 | 3 d(p*A) Me | 2 dC H5'1 | 3.71 | 0 ± 0.03 | 0 ± 0 |
| 94 | 3 d(p*A) Me | 2 dC H5'2 | 3.82 | 0 ± 0 | 0.34 ± 0.51 |
| 95 | 3 d(p*A) Me | 3 d(p*A) H8 | 3.02 | 0 ± 0.03 | 0.24 ± 0.46 |
| 96 | 3 d(p*A) Me | 2 dC H6 | 4.64 | 0.03 ± 0.11 | 0 ± 0 |