Table 3.

RMSDs of secondary chemical shifts, J-coupling constants, RDCs, S² parameters and FF scores of ubiquitin for six ff03-series force fields.^a

	ff03	ff03*	ff03w	ff03ws	ff03CMAP/TIP4PEw	ff03CMAP/TIP4PD
Cα	0.481	0.716	0.507	0.723	0.485	0.575
Cβ	0.816	0.885	0.825	1.069	0.770	0.860
C	0.607	0.702	0.611	0.789	0.609	0.650
N	2.050	2.450	2.188	2.625	2.142	2.573
HA	0.145	0.185	0.141	0.234	0.106	0.165
HN	0.329	0.349	0.326	0.407	0.298	0.293
3JHNHα	1.341	1.487	1.484	1.597	1.196	1.319
3JHαC	0.684	0.725	0.623	0.986	0.410	0.609
3JHNCβ	0.643	0.734	0.671	0.701	0.633	0.612
3JHNC	0.681	0.734	0.701	0.852	0.564	0.662
1JCαN	0.465	0.567	0.494	0.588	0.415	0.469
1JHαCα	2.669	2.717	2.628	3.030	2.225	2.476
1JCαCβ	0.984	1.056	0.977	1.229	0.856	0.966
2JCαN	0.464	0.555	0.437	0.682	0.361	0.477
2JCCγ	0.650	0.973	0.717	0.936	0.419	0.775
3JNCγ	0.490	0.592	0.501	0.557	0.428	0.496
S2NH	0.074	0.104	0.081	0.149	0.069	0.154
S2axis	0.279	0.260	0.247	0.289	0.174	0.279
RDC	0.174	0.249	0.187	0.325	0.166	0.222
CSscore	1.092	1.321	1.107	1.512	1.012	1.200
Backbone 3J	1.225	1.359	1.228	1.562	1.004	1.182
Sidechain 3J	1.348	1.853	1.440	1.768	1.000	1.504
Backbone S2	1.070	1.510	1.175	2.156	1.000	2.226
Sidechain S2	1.603	1.493	1.418	1.657	1.000	1.603
Backbone RDC	1.048	1.500	1.127	1.958	1.000	1.337
FFscore	1.231	1.506	1.249	1.769	1.003	1.509

^aChemical shifts are in ppm, J-coupling constants and RDC are in Hz, and the scores and S² parameters are unitless.