Table 5 Backbone 3JHNHα-coupling values (95) in Hz derived and assigned based on NMR measurements (set bb1) 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 10.0 (9.7) 7.9 (1.6) 9.0 (0.7) 6.7 (1.6) 7.5 (1.7) 9.0 (0.7)
Phe 3 7.4 7.5 (1.7) 8.0 (1.7) 8.9 (1.2) 6.0 (1.9) 7.8 (1.5)
Cys 6 5.8 5.5 (1.1) 5.6 (1.2) 5.4 (1.1) 4.9 (1.0) 5.4 (1.2)
Glu 7 4.5 4.3 (1.0) 4.5 (1.0) 4.5 (1.0) 4.4 (1.0) 4.4 (1.0)
Leu 8 5.5 4.7 (1.0) 4.5 (0.9) 4.5 (0.9) 4.7 (1.0) 4.9 (0.9)
Ala 9 3.7 4.2 (0.9) 4.2 (0.9) 4.2 (0.9) 4.2 (0.9) 4.1 (0.9)
Ala 10 3.9 4.5 (0.9) 4.5 (0.6) 4.5 (0.9) 4.5 (0.9) 4.5 (0.9)
Ala 11 4.8 4.5 (0.9) 4.7 (1.0) 4.7 (1.0) 4.5 (0.9) 4.6 (1.0)
Met 12 4.6 4.9 (1.0) 4.6 (0.9) 4.7 (1.0) 4.5 (0.9) 4.6 (0.9)
Lys 13 4.2 4.7 (1.0) 4.6 (1.0) 4.6 (1.0) 5.3 (1.2) 4.6 (1.0)
Arg 14 4.4 4.6 (1.0) 4.7 (1.1) 4.8 (1.2) 5.2 (1.5) 4.8 (1.1)
His 15 9.2 7.4 (1.6) 8.3 (1.2) 7.6 (1.6) 7.8 (1.5) 9.0 (0.9)
Leu 17 7.6 7.0 (1.7) 7.6 (1.6) 7.8 (1.6) 7.5 (1.8) 7.1 (1.2)
Asp 18 5.7 6.0 (1.9) 5.8 (1.6) 4.7 (1.1) 5.0 (1.4) 5.5 (1.9)
Asn 19 7.0 6.4 (1.4) 6.5 (0.5) 6.7 (0.3) 6.7 (0.3) 6.7 (0.3)
Tyr 20 5.5 7.0 (2.3) 5.6 (2.0) 4.6 (1.5) 5.1 (1.7) 5.0 (1.8)
Arg 21 6.8 6.0 (1.3) 6.4 (0.9) 6.7 (0.3) 6.7 (0.3) 6.7 (0.3)
Tyr 23 8.6 7.8 (1.9) 8.0 (1.7) 7.2 (2.1) 7.1 (2.0) 8.2 (1.5)
Asn 27 5.4 4.2 (1.0) 4.6 (1.1) 4.3 (1.0) 4.8 (1.0) 4.5 (1.0)
Trp 28 6.0 5.2 (1.0) 5.2 (1.0) 5.1 (1.0) 4.6 (1.0) 5.2 (1.1)
Val 29 5.9 4.8 (0.9) 4.8 (0.9) 4.6 (0.9) 4.7 (0.9) 4.8 (0.9)
Cys 30 3.8 4.6 (0.9) 4.4 (0.9) 4.5 (0.9) 4.6 (0.9) 4.7 (0.9)
Ala 31 3.8 4.4 (0.9) 4.2 (0.9) 4.2 (0.9) 4.4 (0.9) 4.3 (0.9)
Ala 32 4.8 4.5 (0.9) 4.3 (0.9) 4.3 (0.9) 4.4 (0.9) 4.4 (0.9)
Lys 33 3.6 4.6 (1.0) 4.6 (1.1) 4.8 (1.1) 4.6 (1.0) 4.5 (1.0)
Phe 34 7.6 5.6 (1.4) 7.2 (1.2) 6.4 (1.5) 5.3 (1.4) 7.0 (1.3)
Glu 35 7.2 7.7 (1.5) 6.3 (1.4) 6.0 (1.5) 6.2 (1.4) 6.7 (1.6)
Ser 36 9.6 7.9 (1.7) 8.9 (1.1) 8.4 (1.4) 8.1 (1.6) 8.8 (1.2)
Phe 38 6.3 6.8 (0.2) 6.7 (0.5) 6.5 (0.9) 6.8 (0.2) 6.8 (0.2)
Asn 39 8.8 8.1 (1.5) 8.0 (1.4) 7.6 (1.6) 8.2 (1.6) 8.1 (1.5)
Thr 40 5.4 4.7 (1.1) 5.0 (1.1) 4.8 (1.2) 5.0 (1.3) 4.7 (1.0)
Gln 41 9.2 6.5 (1.5) 8.4 (1.2) 6.2 (1.4) 7.7 (1.5) 8.4 (1.1)
Ala 42 4.5 5.6 (1.6) 5.4 (1.6) 6.3 (1.9) 6.2 (1.9) 5.3 (1.5)
Thr 43 9.3 8.7 (1.3) 9.0 (1.0) 8.8 (1.1) 6.2 (1.6) 8.8 (1.1)
Asn 44 9.4 7.7 (1.7) 8.5 (1.4) 7.4 (1.9) 6.8 (2.2) 8.8 (1.2)
Arg 45 7.7 8.1 (1.4) 7.9 (1.6) 7.0 (1.7) 8.0 (1.7) 8.4 (1.4)
Asn 46 8.8 6.1 (1.6) 8.5 (1.4) 6.8 (2.2) 6.9 (1.8) 8.6 (1.4)
Thr 47 4.4 4.2 (1.0) 4.4 (1.1) 5.3 (1.6) 4.1 (1.0) 4.4 (1.1)
Asp 48 7.7 6.3 (1.4) 6.8 (1.3) 6.3 (1.7) 5.8 (1.3) 6.6 (1.3)
Ser 50 7.8 5.3 (1.4) 7.2 (1.6) 6.3 (1.8) 5.4 (1.5) 7.7 (1.4)
Thr 51 9.8 (9.7) 8.3 (1.5) 9.2 (0.9) 8.2 (1.9) 8.8 (1.3) 9.1 (0.9)
Asp 52 9.6 8.0 (1.3) 8.5 (1.0) 6.9 (1.4) 6.8 (1.4) 8.6 (1.0)
Tyr 53 9.6 8.9 (1.0) 8.9 (1.0) 8.5 (1.3) 9.0 (0.9) 8.9 (1.0)
Leu 56 9.7 7.3 (1.2) 9.0 (0.8) 7.7 (1.3) 8.7 (1.1) 9.2 (0.6)
Gln 57 6.3 6.8 (0.2) 6.2 (0.9) 6.6 (0.6) 5.2 (1.3) 6.6 (0.4)
Ile 58 8.0 8.0 (1.2) 7.9 (1.3) 8.3 (1.4) 8.1 (1.4) 7.3 (1.5)
Ser 60 5.1 5.2 (1.1) 4.7 (1.0) 4.6 (1.1) 4.3 (1.0) 4.7 (1.1)
Arg 61 6.2 5.7 (1.5) 7.1 (1.5) 4.7 (1.2) 5.3 (1.6) 5.5 (1.7)
Cys 64 8.8 7.5 (1.5) 9.3 (0.6) 7.8 (1.7) 8.1 (1.5) 8.9 (0.9)
Asn 65 9.4 6.3 (1.3) 8.4 (1.1) 7.2 (1.6) 7.0 (1.5) 8.5 (1.0)
Asp 66 10.0 (9.7) 8.1 (1.6) 8.6 (1.3) 8.6 (1.2) 8.7 (1.2) 8.9 (1.0)
Arg 68 9.7 6.9 (1.9) 8.6 (1.2) 7.7 (1.9) 7.9 (1.8) 9.1 (0.9)
Thr 69 9.3 6.0 (1.9) 9.2 (0.6) 5.4 (1.6) 5.5 (1.5) 8.3 (1.2)
Cys 76 8.8 7.4 (1.5) 7.9 (1.2) 8.0 (1.3) 7.8 (1.4) 8.0 (1.3)
Asn 77 7.4 6.8 (0.2) 6.8 (0.2) 6.8 (0.2) 6.8 (0.2) 6.8 (0.2)
Ile 78 8.0 4.7 (1.3) 8.6 (1.1) 4.9 (1.8) 4.3 (1.2) 7.5 (1.5)
Cys 80 3.6 4.5 (0.9) 4.4 (1.0) 4.5 (0.9) 4.7 (0.9) 4.5 (1.0)
Ser 81 3.6 4.0 (0.9) 4.0 (0.9) 4.0 (0.9) 3.9 (0.9) 3.9 (0.9)
Ala 82 5.4 4.7 (1.0) 4.7 (1.0) 4.8 (1.1) 4.6 (1.0) 4.7 (1.0)
Leu 83 7.2 5.3 (1.2) 6.1 (1.2) 5.1 (1.2) 5.1 (1.1) 6.4 (1.2)
Leu 84 9.2 5.6 (1.3) 8.5 (0.8) 6.2 (1.4) 5.0 (1.3) 8.3 (1.1)
Ser 85 5.8 6.3 (1.9) 6.6 (1.9) 5.7 (2.0) 6.3 (1.6) 6.0 (2.0)
Ser 86 5.8 4.9 (1.2) 4.9 (1.3) 4.8 (1.4) 6.1 (1.2) 4.9 (1.3)
Asp 87 8.9 6.5 (1.9) 8.9 (1.0) 7.4 (2.0) 6.3 (1.6) 8.5 (1.2)
Ile 88 6.5 7.3 (1.8) 6.9 (1.4) 6.9 (1.5) 5.6 (1.9) 7.1 (1.5)
Ala 90 4.2 4.5 (1.0) 4.9 (1.1) 4.6 (1.0) 4.3 (0.9) 4.4 (1.0)
Ser 91 5.5 4.2 (1.0) 4.5 (0.9) 4.3 (0.9) 4.4 (1.0) 4.6 (1.1)
Val 92 5.6 4.8 (1.0) 4.8 (0.9) 4.7 (0.9) 5.0 (1.0) 5.1 (1.0)
Asn 93 4.4 4.5 (0.9) 4.4 (0.9) 4.5 (0.9) 4.5 (0.9) 4.6 (1.0)
Cys 94 6.3 5.1 (1.0) 5.1 (1.0) 5.3 (1.0) 5.6 (1.1) 5.1 (1.1)
Lys 96 4.4 4.3 (0.9) 4.4 (1.0) 4.2 (0.9) 4.4 (0.9) 4.1 (0.9)
Lys 97 6.5 4.7 (1.0) 6.2 (1.4) 4.9 (1.2) 4.8 (1.1) 5.5 (1.2)
Val 99 5.2 5.9 (1.2) 5.0 (1.4) 5.3 (1.1) 6.1 (1.6) 5.2 (1.3)
Asp 101 7.0 6.1 (1.5) 6.5 (1.8) 6.5 (1.7) 6.0 (1.7) 7.1 (1.9)
Asn 103 8.2 5.4 (1.4) 8.5 (1.2) 5.6 (1.8) 5.9 (2.1) 8.1 (1.5)
Met 105 7.4 7.0 (1.4) 6.7 (1.5) 4.7 (1.8) 6.5 (1.5) 6.9 (1.2)
Ala 107 4.2 5.2 (1.3) 4.7 (1.4) 6.3 (2.0) 5.7 (1.7) 4.5 (1.2)
Trp 108 9.6 5.9 (1.3) 8.6 (1.1) 5.7 (1.5) 6.5 (1.8) 8.7 (1.2)
Val 109 4.0 4.7 (1.0) 4.4 (1.1) 4.7 (1.2) 6.7 (2.2) 4.6 (1.2)
Trp 111 7.1 5.4 (1.2) 6.3 (1.1) 5.2 (1.4) 6.3 (2.5) 6.4 (1.2)
Arg 112 4.5 4.1 (1.1) 4.4 (1.1) 5.2 (1.6) 4.4 (1.5) 4.3 (1.1)
Asn 113 5.8 7.3 (1.8) 5.9 (1.2) 7.6 (2.0) 6.2 (2.0) 6.2 (1.4)
Arg 114 9.6 7.3 (1.9) 9.2 (0.8) 6.2 (1.8) 6.6 (1.9) 9.1 (0.8)
Cys 115 9.8 (9.7) 6.2 (1.7) 9.2 (0.7) 6.4 (1.6) 6.7 (1.7) 9.0 (0.8)
Thr 118 9.8 (9.7) 6.8 (1.9) 8.7 (1.2) 6.7 (1.9) 6.8 (1.9) 8.8 (1.1)
Asp 119 6.7 5.9 (1.8) 6.9 (1.8) 6.9 (2.1) 6.0 (1.8) 6.4 (1.7)
Val 120 4.6 6.4 (2.2) 4.4 (1.1) 4.7 (1.3) 4.5 (1.3) 4.7 (1.2)
Gln 121 5.0 4.2 (1.2) 5.2 (1.4) 5.2 (1.1) 5.1 (1.3) 5.6 (1.3)
Ala 122 3.7 4.9 (1.3) 4.5 (1.2) 4.8 (1.2) 5.0 (1.3) 4.2 (1.2)
Trp 123 5.4 6.0 (1.6) 5.3 (1.5) 5.4 (1.4) 5.2 (1.4) 5.1 (1.4)
Ile 124 10.6 (9.7) 6.7 (1.6) 8.5 (1.2) 5.9 (1.4) 5.5 (1.5) 8.7 (1.0)
Arg 125 4.4 5.9 (1.9) 5.3 (1.4) 6.5 (1.9) 6.5 (1.9) 5.1 (1.4)
Cys 127 7.7 5.6 (1.8) 6.9 (1.9) 5.3 (1.8) 7.0 (1.9) 6.9 (1.7)
Arg 128 8.0 6.8 (1.9) 7.7 (1.7) 6.7 (1.7) 6.9 (1.6) 7.8 (1.6)
Leu 129 9.0 7.5 (1.8) 8.5 (1.4) 7.7 (1.8) 7.8 (1.8) 8.1 (1.6)
  1. Experimental values from Table II of Smith et al. (1991). The value within brackets in the column “Experimental value” represents the maximum in the Karplus relation (Pardi et al. 1984) used for the calculation of the 3JHNHα-couplings. 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 and the maximum of the Karplus curve are denoted using italics