Table 6 Experimentally stereo-specifically unassigned backbone 3JHNHα-coupling values (22) in Hz derived from NMR measurements (set bb2) 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
Gly 4       
α2 Re 8.0 7.5 (1.8) 7.3 (1.5) 7.6 (1.6) 6.3 (1.9) 7.4 (1.6)
α3 Si 6.1 4.9 (1.7) 5.4 (1.3) 5.1 (1.4) 5.9 (1.4) 5.3 (1.3)
Gly 16       
α2 Re 6.1 5.3 (1.7) 5.9 (1.3) 5.8 (1.3) 6.2 (1.1) 5.5 (1.5)
α3 Si 6.2 6.3 (2.0) 6.1 (1.9) 6.2 (1.8) 5.3 (1.6) 5.7 (2.0)
Gly 22       
α2 Re 6.0 6.1 (0.9) 5.9 (1.2) 6.0 (0.9) 5.8 (1.2) 5.9 (1.1)
α3 Si 6.8 6.4 (1.6) 6.4 (1.6) 6.5 (1.6) 6.7 (1.7) 6.7 (1.7)
Gly 26       
α2 Re 3.3 3.9 (1.0) 4.1 (1.0) 4.0 (0.9) 4.2 (1.0) 4.0 (1.0)
α3 Si 6.2 6.7 (0.3) 6.8 (0.2) 6.8 (0.2) 6.8 (0.2) 6.7 (0.2)
Gly 49       
α2 Re 5.3 3.1 (1.2) 4.6 (1.6) 4.4 (1.8) 3.4 (1.4) 5.0 (1.4)
α3 Si 8.0 9.1 (1.0) 8.1 (1.6) 7.3 (1.9) 8.9 (1.2) 7.8 (1.7)
Gly 67       
α2 Re 5.5 6.0 (1.6) 5.6 (1.5) 5.9 (1.4) 6.0 (1.2) 6.2 (1.0)
α3 Si 6.2 6.4 (1.4) 6.4 (1.0) 6.6 (1.6) 6.3 (1.8) 6.0 (1.7)
Gly 71       
α2 Re 5.9 6.2 (1.1) 5.7 (1.6) 6.7 (0.4) 6.6 (0.6) 6.6 (0.6)
α3 Si 5.7 5.5 (1.8) 6.2 (2.0) 4.8 (1.3) 5.1 (1.4) 5.2 (1.4)
Gly 102       
α2 Re 6.2 4.2 (1.1) 5.2 (1.4) 4.2 (1.7) 5.6 (1.8) 5.9 (2.0)
α3 Si 6.4 6.7 (0.3) 6.6 (0.5) 7.2 (2.0) 4.8 (2.0) 5.9 (1.9)
Gly 104       
α2 Re 6.4 6.7 (0.4) 5.7 (1.6) 5.8 (1.5) 5.9 (1.8) 6.4 (1.9)
α3 Si 3.9 4.5 (1.2) 4.6 (1.8) 5.5 (1.8) 4.8 (2.0) 4.5 (1.7)
Gly 117       
α2 Re 6.2 5.3 (1.6) 6.5 (1.5) 6.1 (1.5) 6.3 (1.5) 5.8 (1.6)
α3 Si 6.5 6.1 (1.3) 5.7 (1.8) 5.1 (2.0) 5.4 (1.7) 6.4 (1.8)
Gly 126       
α2 Re 6.8 6.5 (1.1) 6.5 (1.4) 6.2 (1.3) 6.1 (1.8) 6.4 (1.1)
α3 Si 5.6 5.3 (1.8) 5.8 (1.5) 5.9 (1.9) 5.5 (2.2) 5.7 (1.7)
  1. Experimental values from Table II 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 3JHN-Hα-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 Gly 104 could not be stereo-specifically assigned using this criterion. For this residue the stereo-specific assignment was based on the 3JHN-Hα-coupling values calculated from the four X-ray structures using a corresponding criterion. MD values differing more than 2 Hz from the experimental value and the maximum of the Karplus curve are denoted using italics