Table 4 Experimentally stereo-specifically unassigned side-chain 3JHαHβ-coupling values (40) in Hz derived from NMR measurements (set sc2 plus Glu 7) and values from four unrestrained MD simulations starting from four X-ray crystal structures, and the mean of the latter four values and the root-mean-square deviation (RMSD) from it

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

Residue Expt value MD simulation (X-ray crystal)
2VB1 4LZT 1IEE 1AKI Mean RMSD
Glu 7        
β2 6.7* 7.8 (12.7) 5.7 (12.6) 4.9 (2.6) 9.4 (3.7) 7.0 (7.9) 1.7 (4.8)
β3 6.4* 7.0 (2.6) 9.2 (2.4) 10.0 (12.7) 6.0 (12.9) 8.1 (7.6) 1.6 (5.2)
Lys 13        
β2 5.1 5.7 (3.1) 6.3 (3.0) 8.0 (3.6) 6.5 (3.7) 6.6 (3.3) 0.8 (0.3)
β3 9.2 8.6 (12.9) 8.1 (12.9) 6.3 (12.9) 7.5 (12.9) 7.6 (12.9) 0.9 (0.0)
Asn 19        
β2 7.3 8.3 (1.8) 7.8 (1.8) 8.5 (2.7) 9.2 (3.7) 8.4 (2.5) 0.5 (0.8)
β3 6.4 5.9 (11.4) 5.7 (11.5) 5.5 (7.9) 4.5 (12.9) 5.4 (10.9) 0.6 (1.8)
Trp 28        
β2 10.7 12.6 (12.8) 12.4 (12.9) 12.4 (12.8) 12.4 (12.9) 12.4 (12.8) 0.1 (0.1)
β3 4.1 3.9 (2.8) 3.9 (3.3) 4.3 (2.6) 4.3 (3.3) 4.1 (3.0) 0.2 (0.3)
Asn 37        
β2 8.1 9.1 (1.9) 8.2 (1.9) 10.1 (1.8) 9.4 (1.7) 9.2 (1.8) 0.7 (0.1)
β3 4.2 5.1 (10.0) 4.9 (9.8) 4.4 (10.4) 4.9 (11.0) 4.9 (10.3) 0.3 (0.5)
Arg 45        
β2 6.9 8.0 (12.8) 8.5 (12.9) 8.6 (3.8) 8.5 (5.8) 8.4 (8.8) 0.3 (4.1)
β3 6.7 6.4 (2.8) 5.4 (3.4) 6.0 (12.9) 5.7 (12.0) 5.9 (7.8) 0.4 (4.7)
Cys 64        
β2 4.6 4.4 (3.6) 4.4 (3.6) 4.3 (3.7) 4.0 (3.5) 4.2 (3.6) 0.2 (0.1)
β3 2.7 2.7 (3.2) 2.7 (3.2) 2.8 (3.1) 3.0 (3.3) 2.8 (3.2) 0.1 (0.1)
Asn 65        
β2 4.5 4.2 (3.1) 3.2 (3.0) 5.6 (3.7) 3.7 (3.7) 4.2 (3.4) 0.9 (0.3)
β3 11.4 11.3 (12.9) 11.4 (12.9) 9.7 (12.9) 11.3 (12.9) 10.9 (12.9) 0.7 (0.0)
Arg 68        
β2 6.5 10.1 (12.8) 9.5 (12.9) 10.1 (4.6) 9.7 (3.5) 9.9 (8.4) 0.2 (4.4)
β3 4.8 4.5 (2.6) 4.5 (3.5) 4.4 (2.4) 4.9 (3.2) 4.6 (2.9) 0.2 (0.4)
Ser 72        
β2 5.4 7.5 (4.9) 3.5 (4.2) 3.6 (3.7) 3.7 (6.2) 4.5 (4.8) 1.7 (0.9)
β3 7.6 5.2 (12.5) 12.4 (12.8) 8.7 (12.9) 9.6 (11.6) 9.0 (12.5) 2.6 (0.5)
Asn 74        
β2 10.5 11.3 (2.2) 5.2 (2.1) 9.9 (2.2) 5.3 (2.1) 7.9 (2.1) 2.7 (0.1)
β3 3.9 4.0 (12.4) 4.5 (12.3) 5.4 (12.4) 8.8 (12.3) 5.7 (12.4) 1.9 (0.1)
Asn 77        
β2 8.3 10.8 (2.0) 10.6 (1.9) 10.4 (2.7) 9.5 (1.9) 10.3 (2.1) 0.5 (0.3)
β3 5.9 3.8 (12.2) 4.4 (12.0) 4.7 (12.8) 5.3 (11.9) 4.5 (12.2) 0.5 (0.3)
Ser 85        
β2 5.7 4.9 (12.9) 6.1 (1.9) 4.3 (2.0) 4.6 (2.4) 5.0 (4.8) 0.7 (4.7)
β3 7.4 9.6 (3.5) 8.2 (11.9) 10.6 (5.6) 9.2 (12.6) 9.4 (8.4) 0.9 (3.9)
Ser 86        
β2 6.4 8.7 (12.8) 8.3 (4.0) 7.7 (12.2) 8.3 (9.3) 8.3 (9.6) 0.4 (3.5)
β3 4.1 3.9 (2.8) 3.9 (2.9) 4.0 (2.0) 3.7 (2.1) 3.9 (2.4) 0.1 (0.4)
Asn 93        
β2 10.8 10.7 (12.7) 11.1 (12.5) 9.5 (12.2) 11.6 (12.4) 10.7 (12.5) 0.7 (0.2)
β3 3.5 4.1 (2.5) 3.8 (2.3) 5.1 (2.0) 3.3 (2.2) 4.1 (2.2) 0.7 (0.2)
Ser 100        
β2 7.7 7.7 (6.1) 7.3 (12.6) 7.4 (12.9) 4.2 (12.8) 6.7 (11.1) 1.4 (2.9)
β3 4.0 5.2 (1.8) 6.4 (2.4) 5.1 (3.3) 5.4 (2.9) 5.5 (2.6) 0.5 (0.5)
Asp 101        
β2 5.6 2.5 (10.5) 3.3 (10.5) 2.8 (2.2) 10.2 (2.4) 4.7 (6.4) 3.2 (4.1)
β3 6.6 12.2 (1.8) 11.4 (1.8) 11.4 (12.4) 4.3 (8.4) 9.8 (6.1) 3.2 (4.5)
Asn 106        
β2 10.5 4.7 (9.3) 9.4 (12.6) 5.5 (12.9) 7.4 (12.6) 6.8 (11.8) 1.8 (1.5)
β3 3.6 3.9 (2.1) 4.5 (2.3) 3.9 (3.0) 5.2 (2.4) 4.4 (2.4) 0.5 (0.3)
Arg 125        
β2 7.9 10.4 (2.6) 10.6 (2.2) 9.0 (5.5) 11.0 (11.4) 10.3 (5.4) 0.8 (3.7)
β3 6.1 4.0 (12.7) 3.8 (12.5) 4.5 (2.0) 3.8 (1.8) 4.0 (7.2) 0.3 (5.4)
Arg 128        
β2 7.9 9.3 (12.9) 8.7 (7.9) 9.8 (2.3) 9.3 (10.5) 9.2 (8.4) 0.4 (3.9)
β3 7.2 4.8 (3.2) 4.6 (9.0) 4.7 (12.5) 4.5 (1.8) 4.6 (6.6) 0.1 (4.3)
  1. Experimental values from Table III of Smith et al. (1991). The values within brackets in the six “MD simulation (X-ray crystal)” columns represent the 3JHαHβ-couplings calculated from the four X-ray crystal structures, their mean and RMSD values. The stereo-specific assignment of the experimental values for the β2 and β3 hydrogens is based on the criterion that the 3JHαHβ-coupling values calculated from the four unrestrained MD simulations starting from the four X-ray structures do suggest in 4 or 3 of the unrestrained MD simulations the same stereo-specific assignment. *Only Glu 7 could not be stereo-specifically assigned using this criterion. MD or X-ray values differing more than 2 Hz from the experimental value are denoted using italics