Table 8 Experimentally stereo-specifically unassigned side-chain 3JHαHβ-coupling values (40) in Hz derived from NMR measurements (set sc2 plus Glu 7) and values from the unrestrained and 3J-coupling time-averaging local-elevation restrained MD simulations starting from the 2VB1 X-ray crystal structure and using different sets of backbone and side-chain restraints

From: On the use of 3J-coupling NMR data to derive structural information on proteins

Residue Experimental value Unrestrained MD 3J-coupling local-elevation restrained MD
2VB1 2VB1_bb1 + bb2 2VB1_
sc1
2VB1_
sc1 + sc2
2VB1_bb1
 + bb2 + sc1 + sc2
Glu 7       
 β2 6.7* 7.8 (4.7) 9.7 (4.3) 11.5 (2.8) 11.5 (2.9) 9.1 (4.6)
 β3 6.4* 7.0 (4.6) 5.6 (4.1) 4.1 (2.6) 3.6 (2.3) 5.9 (4.2)
Lys 13       
 β2 5.1 5.7 (4.5) 7.7 (4.7) 6.8 (4.5) 4.7 (3.3) 4.4 (2.6)
 β3 9.2 8.6 (4.7) 6.5 (4.8) 7.2 (4.9) 8.8 (3.2) 9.2 (3.5)
Asn 19       
 β2 7.3 8.3 (4.6) 8.0 (4.7) 7.3 (3.8) 6.7 (3.0) 6.9 (2.5)
 β3 6.4 5.9 (4.6) 5.7 (4.4) 3.3 (2.8) 6.0 (3.3) 5.9 (3.2)
Trp 28       
 β2 10.7 12.6 (0.5) 12.4 (0.7) 12.5 (0.5) 11.8 (1.3) 11.9 (1.4)
 β3 4.1 3.9 (1.2) 4.2 (1.5) 3.0 (1.0) 3.0 (1.5) 4.5 (1.8)
Asn 37       
 β2 8.1 9.1 (4.6) 6.2 (4.7) 4.7 (4.1) 8.4 (3.0) 8.2 (3.4)
 β3 4.2 5.1 (3.9) 7.9 (4.6) 9.6 (4.1) 3.6 (2.5) 3.8 (2.2)
Arg 45       
 β2 6.9 8.0 (4.8) 8.9 (4.6) 9.0 (4.5) 6.6 (3.1) 6.8 (3.8)
 β3 6.7 6.4 (4.6) 5.4 (4.2) 5.0 (3.9) 6.2 (3.3) 5.9 (2.7)
Cys 64       
 β2 4.6 4.4 (1.0) 4.0 (0.9) 4.7 (1.0) 4.5 (1.0) 4.5 (1.0)
 β3 2.7 2.7 (0.7) 2.9 (0.7) 2.5 (0.6) 2.6 (0.6) 2.6 (0.6)
Asn 65       
 β2 4.5 4.2 (3.1) 2.9 (1.3) 3.5 (2.4) 3.5 (1.6) 3.6 (1.7)
 β3 11.4 11.3 (3.2) 10.1 (3.9) 11.9 (2.2) 12.2 (1.6) 12.1 (1.6)
Arg 68       
 β2 6.5 10.1 (4.1) 10.3 (3.9) 9.2 (4.5) 6.3 (3.0) 6.9 (2.8)
 β3 4.8 4.5 (3.6) 4.3 (3.4) 5.2 (4.0) 4.6 (3.0) 4.3 (3.0)
Ser 72       
 β2 5.4 7.5 (4.7) 3.6 (2.4) 3.9 (3.0) 4.9 (2.8) 5.1 (3.7)
 β3 7.6 5.2 (3.6) 11.6 (2.7) 7.5 (4.3) 7.3 (2.9) 7.1 (2.3)
Asn 74       
 β2 10.5 11.3 (3.2) 2.5 (1.6) 9.8 (4.5) 11.6 (1.2) 11.6 (1.8)
 β3 3.9 4.0 (2.2) 11.7 (1.7) 5.7 (3.7) 3.9 (2.0) 3.8 (2.1)
Asn 77       
 β2 8.3 10.8 (3.4) 11.2 (3.3) 11.4 (3.0) 8.4 (3.5) 8.6 (3.0)
 β3 5.9 3.8 (2.6) 3.9 (2.7) 3.9 (2.7) 5.4 (3.1) 5.3 (2.7)
Ser 85       
 β2 5.7 4.9 (3.9) 4.5 (3.6) 4.9 (4.0) 5.6 (4.1) 5.7 (3.7)
 β3 7.4 9.6 (4.3) 9.0 (4.3) 8.5 (4.4) 6.8 (3.1) 7.3 (3.4)
Ser 86       
 β2 6.4 8.7 (4.6) 7.6 (4.7) 8.5 (4.6) 6.2 (2.9) 6.3 (2.8)
 β3 4.1 3.9 (2.1) 4.2 (2.6) 4.4 (3.0) 3.4 (2.5) 3.7 (2.8)
Asn 93       
 β2 10.8 10.7 (3.6) 11.1 (3.1) 10.1 (4.0) 12.0 (1.0) 11.9 (1.5)
 β3 3.5 4.1 (3.6) 3.7 (3.1) 4.6 (4.0) 2.4 (0.8) 2.6 (1.3)
Ser 100       
 β2 7.7 7.7 (4.6) 7.9 (4.7) 8.8 (4.6) 8.0 (2.5) 8.1 (2.5)
 β3 4.0 5.2 (4.0) 4.4 (2.8) 5.0 (3.8) 3.7 (2.7) 3.6 (2.2)
Asp 101       
 β2 5.6 2.5 (0.8) 3.2 (2.4) 3.8 (3.0) 5.3 (2.8) 5.6 (2.8)
 β3 6.6 12.2 (0.9) 11.3 (2.8) 11.0 (3.3) 5.8 (2.1) 5.9 (2.2)
Asn 106       
 β2 10.5 4.7 (2.8) 7.8 (4.6) 4.4 (3.3) 11.5 (2.0) 11.1 (2.3)
 β3 3.6 3.9 (2.7) 5.2 (3.9) 4.8 (3.0) 3.0 (1.6) 3.1 (1.9)
Arg 125       
 β2 7.9 10.4 (3.7) 9.6 (4.1) 11.2 (3.0) 7.8 (2.9) 7.6 (3.0)
 β3 6.1 4.0 (3.3) 4.3 (3.7) 3.3 (2.3) 5.4 (3.3) 5.7 (3.2)
Arg 128       
 β2 7.9 9.3 (4.4) 9.3 (4.4) 9.7 (4.1) 7.8 (2.9) 7.8 (3.6)
 β3 7.2 4.8 (3.9) 5.0 (4.0) 4.2 (3.5) 7.0 (3.2) 6.7 (3.1)
  1. Experimental values from Table III of Smith et al. (1991). The root-mean-square fluctuations (RMSF) of the 3J-couplings in the MD simulations are given within parentheses. Stereo-specific assignments for restraining were based on the 3JHα-Hβ-coupling values calculated from the four unrestrained MD simulations starting from the four X-ray structures in case 4 or 3 of the unrestrained MD simulations suggested the same stereo-specific assignment. *Only Glu 7 could not be stereo-specifically assigned using this criterion. MD values differing more than 2 Hz from the experimental value are denoted using italics