Skip to main content
. Author manuscript; available in PMC: 2020 May 3.
Published in final edited form as: J Chem Theory Comput. 2019 Nov 4;15(12):6769–6780. doi: 10.1021/acs.jctc.9b00623

Table 1.

RMSD’s of secondary chemical shifts, J-coupling constants and force field scores of ff03-series force fields for Ala5.a

ff03 ff03* ff03w ff03ws ff03CMAP/ TIP4PEw ff03CMAP/TIP4PD
Cα 0.321 0.182 0.192 0.173 0.162 0.183
Cβ 0.372 0.474 0.499 0.514 0.192 0.204
C 0.297 0.453 0.471 0.490 0.346 0.348
N 1.633 1.022 1.112 1.177 0.417 0.415
Hα 0.045 0.057 0.055 0.057 0.024 0.021
HN 0.352 0.375 0.381 0.384 0.346 0.348
3JHNHα 0.443 0.292 0.281 0.297 0.319 0.259
3JHNCα 0.104 0.047 0.046 0.047 0.047 0.042
3JHNCβ 0.374 0.234 0.264 0.275 0.359 0.296
3JHαC 0.120 0.131 0.135 0.137 0.124 0.154
3JHNC 0.224 0.133 0.168 0.179 0.188 0.160
1JCαN 0.265 0.092 0.141 0.136 0.166 0.179
2JCαN 0.435 0.217 0.222 0.217 0.222 0.228
CSscore 1.995 1.888 1.950 1.997 1.049 1.061
NMRscore 1.905 1.047 1.178 1.202 1.307 1.250
FFscore 1.950 1.468 1.564 1.599 1.178 1.155
a

Chemical shifts are in ppm, J-coupling constants are in Hz and the scores are unitless.