Table 7 Side-chain 3JHαHβ-coupling values (58) in Hz derived and stereo-specifically assigned based on NMR measurements (set sc1) and 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
Val 2 10.8 9.3 (4.6) 7.8 (4.9) 11.9 (1.9) 11.5 (2.8) 11.6 (2.6)
Cys 6 β2 11.5 12.6 (0.6) 12. 6 (0.4) 12.5 (1.0) 10.7 (1.9) 12.5 (0.7)
β3 3.5 3.4 (1.1) 3.3 (1.0) 3.2 (1.2) 2.8 (1.7) 3.0 (1.0)
His 15 β2 11.2 11.9 (1.3) 12.4 (0.7) 12.4 (0.7) 12.2 (1.0) 12.4 (0.6)
β3 2.6 2.4 (0.9) 2.7 (0.8) 2.8 (0.9) 2.7 (0.9) 2.9 (1.0)
Asp 18 β2 4.2 5.1 (4.1) 4.6 (4.1) 3.1 (1.3) 3.0 (1.5) 3.1 (1.2)
β3 11.0 7.5 (4.3) 8.8 (3.9) 11.9 (1.9) 11.8 (1.9) 12.1 (1.1)
Tyr 20 β2 2.3 7.2 (4.8) 9.9 (4.1) 2.7 (1.5) 2.4 (0.7) 2.5 (1.0)
β3 11.7 6.9 (4.5) 4.8 (3.7) 11.9 (1.8) 12.2 (0.8) 12.0 (1.5)
Tyr 23 β2 10.9 12.6 (0.5) 12.3 (1.0) 11.9 (1.4) 11.5 (1.6) 11.6 (1.5)
β3 2.7 3.1 (1.0) 3.2 (1.2) 3.0 (1.4) 2.8 (1.3) 2.8 (1.3)
Asn 27 β2 10.3 3.6 (2.9) 11.9 (2.1) 11.0 (1.9) 11.1 (1.8) 10.7 (1.7)
β3 2.4 4.3 (1.2) 3.7 (1.6) 2.5 (1.5) 2.5 (1.5) 2.1 (1.0)
Val 29 11.1 10.1 (4.3) 10.3 (4.1) 12.0 (2.1) 12.1 (1.9) 12.2 (1.6)
Cys 30 β2 5.3 3.2 (1.0) 3.0 (1.1) 5.4 (1.7) 5.4 (1.8) 4.7 (1.7)
β3 10.8 12.6 (0.6) 12.5 (0.9) 11.7 (1.4) 11.3 (2.3) 11.8 (1.9)
Phe 34 β2 10.7 10.7 (3.3) 11.9 (1.4) 11.3 (2.7) 10.5 (2.6) 11.7 (2.1)
β3 5.0 3.5 (3.1) 2.5 (1.1) 4.3 (2.0) 4.8 (2.2) 4.1 (1.8)
Asn 39 β2 4.5 2.5 (1.0) 2.6 (0.9) 3.3 (1.6) 3.7 (1.8) 3.5 (1.4)
β3 10.8 12.0 (1.1) 12.0 (1.1) 11.3 (2.3) 11.3 (2.3) 12.0 (1.2)
Thr 40 4.5 2.7 (0.8) 3.0 (0.9) 3.4 (1.0) 3.3 (1.0) 3.3 (1.2)
Thr 43 3.7 3.4 (2.6) 3.0 (1.8) 2.9 (1.5) 3.0 (1.6) 2.9 (1.5)
Asn 46 β2 11.2 2.6 (2.0) 8.9 (5.0) 11.5 (1.9) 12.2 (1.5) 12.3 (1.3)
β3 4.7 9.2 (1.9) 5.8 (3.5) 4.1 (1.7) 3.8 (1.4) 3.7 (1.5)
Thr 47 2.6 3.0 (1.5) 2.9 (1.2) 2.9 (1.4) 2.9 (1.4) 2.9 (1.4)
Asp 48 β2 2.6 4.2 (1.1) 3.9 (1.2) 3.5 (1.4) 3.5 (1.1) 3.5 (1.2)
β3 3.7 2.9 (1.0) 3.2 (1.1) 3.7 (1.4) 3.5 (1.1) 3.6 (1.1)
Thr 51 9.3 5.6 (4.6) 9.5 (4.3) 10.0 (1.9) 9.6 (3.1) 10.1 (2.3)
Asp 52 β2 11.6 12.6 (0.4) 12.5 (0.7) 12.4 (1.1) 12.4 (0.8) 12.5 (0.7)
β3 3.6 3.8 (1.1) 3.8 (1.3) 3.8 (1.2) 3.1 (1.2) 4.1 (1.3)
Tyr 53 β2 10.4 12.1 (0.9) 12.4 (0.7) 11.3 (1.3) 11.6 (1.1) 11.5 (1.1)
β3 3.0 2.4 (0.7) 2.6 (0.8) 2.2 (0.7) 2.5 (1.2) 2.3 (0.9)
Asn 59 β2 5.4 2.3 (0.5) 2.2 (0.5) 4.6 (1.0) 4.9 (0.9) 4.3 (0.9)
β3 11.3 12.3 (0.6) 12.1 (0.7) 12.1 (1.5) 12.2 (1.4) 12.4 (1.4)
Arg 61 β2 5.7 5.5 (4.3) 9.5 (4.3) 4.8 (1.8) 4.9 (1.4) 4.6 (1.5)
β3 10.8 8.4 (4.6) 5.1 (4.0) 11.5 (2.2) 11.5 (2.3) 10.8 (3.1)
Asp 66 β2 5.1 3.2 (1.2) 3.1 (1.3) 4.6 (2.1) 4.7 (2.1) 4.2 (1.9)
β3 4.5 11.5 (2.9) 10.6 (3.8) 3.4 (1.8) 3.6 (2.1) 3.5 (1.7)
Thr 69 9.3 6.1 (4.6) 6.9 (4.6) 9.9 (1.9) 10.3 (1.3) 10.2 (1.8)
Leu 75 β2 12.4 11.5 (2.4) 8.2 (4.6) 11.9 (1.6) 11.9 (1.6) 11.7 (2.0)
β3 2.1 3.0 (1.8) 6.1 (4.6) 2.7 (1.2) 2.6 (1.0) 2.9 (1.6)
Asp 87 β2 5.1 3.3 (1.3) 2.7 (1.0) 4.2 (1.4) 4.1 (1.1) 4.4 (1.4)
β3 11.5 12.2 (1.1) 12.0 (1.1) 12.0 (1.6) 12.3 (1.4) 12.2 (1.7)
Ile 88 4.5 4.3 (3.8) 2.8 (0.8) 3.5 (1.9) 3.5 (2.0) 3.8 (2.3)
Thr 89 9.5 4.8 (3.4) 3.5 (2.8) 10.1 (2.3) 10.2 (1.7) 10.4 (1.7)
Val 92 10.1 9.6 (4.5) 12.2 (1.9) 11.0 (2.0) 10.7 (2.3) 10.9 (2.4)
Cys 94 β2 4.0 2.6 (0.7) 2.8 (1.5) 2.8 (1.1) 2.7 (0.8) 3.1 (0.9)
β3 12.2 12.4 (0.6) 12.1 (1.6) 12.4 (1.0) 12.4 (0.8) 12.5 (0.9)
Val 99 6.3 3.0 (1.6) 3.2 (2.2) 5.3 (2.0) 5.6 (2.7) 5.3 (2.1)
Val 109 8.0 9.0 (4.7) 9.3 (4.7) 7.5 (3.9) 8.3 (3.8) 8.3 (3.7)
Thr 118 4.2 2.9 (1.1) 3.3 (2.3) 3.2 (2.1) 3.5 (2.4) 3.6 (0.6)
Asp 119 β2 4.9 4.5 (3.8) 3.0 (1.2) 4.3 (1.5) 4.2 (1.7) 3.9 (1.6)
β3 11.7 10.1 (3.8) 12.1 (1.7) 12.1 (1.8) 11.7 (2.5) 12.3 (1.5)
Trp 123 β2 10.6 12.2 (1.2) 9.7 (2.8) 10.4 (2.0) 10.6 (2.4) 10.7 (1.8)
β3 2.9 3.7 (1.6) 2.9 (1.9) 2.4 (1.6) 2.7 (1.8) 2.3 (1.2)
Ile 124 4.6 4.1 (2.7) 3.8 (2.0) 4.1 (2.1) 3.9 (2.1) 3.9 (1.6)
Cys 127 β2 11.6 12.6 (0.6) 12.5 (0.7) 12.2 (1.7) 12.1 (1.9) 12.5 (0.5)
β3 4.8 3.2 (1.0) 3.4 (1.2) 3.9 (1.5) 3.9 (1.6) 4.1 (1.2)
  1. Experimental values from Tables III and IV of Smith et al. (1991). The root-mean-square fluctuations (RMSF) of the 3J-couplings in the MD simulations are given within parentheses. MD values differing more than 2 Hz from the experimental value are denoted using italics