Table 4. Agreement of Simulations with NMRa.
| NMR
Mean Scores (%) and Number of NOEs Predicted but Not Observed | ||||||
|---|---|---|---|---|---|---|
| force field | A-form (43) | N-syn (30) | S-anti (24) | S-syn (21) | mean | |
| r(AAAA) | parmbsc0 | 40 (5) | 34 (6) | 37 (2) | 33 (10) | 36 (5.8) |
| parm99χ_Yil | 32 (9) | 26 (31) | 32 (16) | 27 (15) | 29 (17.8) | |
| ff10 | 37 (5) | 38 (18) | 37 (21) | 38 (13) | 38 (14.2) | |
| parmTor | 27 (16) | 14 (40) | 20 (52) | 21 (58) | 20 (41.5) | |
| force field | A-form (54) | N-syn (21) | S-anti (33) | S-syn (15) | mean | |
|---|---|---|---|---|---|---|
| r(CAAU) | ff99 | 37 (3) | 29 (17) | 35 (3) | 35 (3) | 34 (6.5) |
| parmbsc0 | 43 (8) | 41 (6) | 31 (23) | 42 (9) | 39 (11.5) | |
| parm99χ_Yil | 36 (24) | 34 (23) | 33 (31) | 36 (23) | 35 (25.2) | |
| ff10 | 34 (23) | 38 (22) | 35 (27) | 38 (23) | 36 (23.8) | |
| parmTor | 33 (27) | 36 (34) | 26 (39) | 36 (39) | 33 (34.8) |
| force field | A-form (43) | N-syn (34) | S-anti (25) | S-syn (24) | mean | |
|---|---|---|---|---|---|---|
| r(GACC) | ff99 | 33 (6) | 22 (29) | 22 (28) | 23 (28) | 25 (22.8) |
| parmbsc0 | 23 (29) | 32 (8) | 33 (13) | 30 (23) | 29 (18.2) | |
| parm99χ_Yil | 46 (13) | 33 (29) | 41 (14) | 37 (38) | 39 (23.5) | |
| ff10 | 41 (19) | 30 (34) | 42 (22) | 29 (26) | 35 (25.2) | |
| parmTor | 35 (26) | 20 (39) | 22 (59) | 20 (40) | 24 (41.0) |
| force field | A-form (54) | N-syn (36) | S-anti (40) | S-syn (41) | >5 Å (41) | mean | |
|---|---|---|---|---|---|---|---|
| r(UUUU) | parmbsc0 | 18 (51) | 20 (41) | 21 (46) | 22 (42) | 21 (43) | 20 (44.6) |
| parm99χ_Yil | 21 (42) | 26 (45) | 20 (46) | 24 (46) | 19 (53) | 22 (46.4) | |
| ff10 | 23 (46) | 21 (52) | 29 (37) | 21 (48) | 23 (44) | 23 (45.4) | |
| parmTor | 19 (58) | 14 (74) | 17 (58) | 18 (40) | 15 (69) | 17 (59.8) |
a
Each starting structure’s NMR agreement is given in parentheses in the column headings. NMR agreement via eq 8 is shown in black, while the number of NOEs predicted to be below 5 Å but absent in spectra is shown in italics in parentheses. Explicit details in starting structure NMR accuracy are presented in Supporting Information section 7.