*HEADER    VIRUS/VIRAL PROTEIN                     01-APR-02   1LB0              
*TITLE     NMR STRUCTURE OF HIV-1 GP41 659-671 13-MER PEPTIDE                    
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: GP41;                                                      
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 659-671;                                          
*COMPND   5 SYNONYM: TRANSMEMBRANE GLYCOPROTEIN;                                 
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE           
*SOURCE   4 SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN HIV-1 VIRUS.           
*KEYWDS    3-10 HELIX,GP41 ENVELOPE PROTEIN                                      
*EXPDTA    NMR                                                                   
*AUTHOR    Z.BIRON                                                               
*REVDAT   1   04-DEC-02 1LB0    0                                                

!distance constraints

!from H2O sample:
assign (resid 10 and name HB*)(resid 11 and name HA) 4.19 2.39 1.257
assign (resid 10 and name HB*)(resid 7 and name HA) 3.92 2.12 1.176
assign (resid 10 and name HN)(resid 10 and name HA) 3.26 1.46 0.978
assign (resid 10 and name HN)(resid 10 and name HB*) 3.30 1.5 0.99
assign (resid 10 and name HN)(resid 8 and name HA) 4.01 2.21 1.203
assign (resid 10 and name HN)(resid 9 and name HA) 2.85 1.05 0.855
assign (resid 10 and name HN)(resid 9 and name HB*) 3.35 1.55 1.005
assign (resid 10 and name HN)(resid 9 and name HN) 3.85 2.05 1.155
assign (resid 11 and name HB*)(resid 11 and name HA) 2.28 0.48 0.684
assign (resid 11 and name HB*)(resid 11 and name HA) 3.18 1.38 0.954
assign (resid 11 and name HG*)(resid 11 and name HA) 2.67 0.87 0.801
assign (resid 11 and name HG*)(resid 11 and name HD*) 2.94 1.14 0.882
assign (resid 11 and name HG*)(resid 11 and name HD*) 3.00 1.2 0.9
assign (resid 11 and name HN)(resid 10 and name HA) 2.55 0.75 0.765
assign (resid 11 and name HN)(resid 10 and name HB*) 3.44 1.64 1.032
assign (resid 11 and name HN)(resid 10 and name HN) 4.14 2.34 1.242
assign (resid 11 and name HN)(resid 11 and name HA) 2.90 1.1 0.87
assign (resid 11 and name HN)(resid 11 and name HB*) 2.71 0.91 0.813
assign (resid 11 and name HN)(resid 11 and name HB*) 2.91 1.11 0.873
assign (resid 11 and name HN)(resid 11 and name HD*) 3.84 2.04 1.152
assign (resid 11 and name HN)(resid 11 and name HD*) 4.00 2.2 1.2
assign (resid 11 and name HN)(resid 11 and name HG*) 3.09 1.29 0.927
assign (resid 11 and name HN)(resid 12 and name HN) 3.02 1.22 0.906
assign (resid 11 and name HN)(resid 8 and name HA) 4.14 2.34 1.242
assign (resid 11 and name HN)(resid 9 and name HA) 4.02 2.22 1.206
assign (resid 12 and name HB*)(resid 12 and name HA) 2.71 0.91 0.813
assign (resid 12 and name HB*)(resid 12 and name HA) 3.03 1.23 0.909
assign (resid 12 and name HN)(resid 10 and name HA) 3.59 1.79 1.077
assign (resid 12 and name HN)(resid 10 and name HB*) 4.00 2.2 1.2
assign (resid 12 and name HN)(resid 11 and name HA) 2.49 0.69 0.747
assign (resid 12 and name HN)(resid 11 and name HB*) 4.00 2.2 1.2
assign (resid 12 and name HN)(resid 11 and name HD*) 3.93 2.13 1.179
assign (resid 12 and name HN)(resid 11 and name HD*) 4.07 2.27 1.221
assign (resid 12 and name HN)(resid 11 and name HG*) 3.22 1.42 0.966
assign (resid 12 and name HN)(resid 12 and name HA) 2.71 0.91 0.813
assign (resid 12 and name HN)(resid 12 and name HB*) 2.72 0.92 0.816
assign (resid 12 and name HN)(resid 12 and name HB*) 2.98 1.18 0.894
assign (resid 12 and name HN)(resid 9 and name HA) 3.71 1.91 1.113
assign (resid 13 and name HN)(resid 10 and name HA) 4.24 2.44 1.272
assign (resid 13 and name HN)(resid 11 and name HA) 4.06 2.26 1.218
assign (resid 13 and name HN)(resid 12 and name HA) 2.56 0.76 0.768
assign (resid 13 and name HN)(resid 12 and name HB*) 3.41 1.61 1.023
assign (resid 13 and name HN)(resid 12 and name HB*) 3.41 1.61 1.023
assign (resid 13 and name HN)(resid 12 and name HN) 2.86 1.06 0.858
assign (resid 13 and name HN)(resid 13 and name HA) 2.86 1.06 0.858
assign (resid 13 and name HN)(resid 13 and name HB*) 3.18 1.38 0.954
assign (resid 13 and name HN)(resid 13 and name HB*) 3.50 1.7 1.05
assign (resid 3 and name HB*)(resid 3 and name HA) 2.90 1.1 0.87
assign (resid 3 and name HB*)(resid 3 and name HA) 3.10 1.3 0.93
assign (resid 3 and name HN)(resid 3 and name HA) 3.05 1.25 0.915
assign (resid 3 and name HN)(resid 3 and name HB*) 3.09 1.29 0.927
assign (resid 3 and name HN)(resid 3 and name HD*) 4.10 2.3 1.23
assign (resid 4 and name HB*)(resid 3 and name HB*) 3.74 1.94 1.122
assign (resid 4 and name HB*)(resid 3 and name HB*) 4.09 2.29 1.227
assign (resid 4 and name HN)(resid 3 and name HA) 2.52 0.72 0.756
assign (resid 4 and name HN)(resid 3 and name HB*) 3.35 1.55 1.005
assign (resid 4 and name HN)(resid 3 and name HB*) 3.54 1.74 1.062
assign (resid 4 and name HN)(resid 3 and name HD*) 4.06 2.26 1.218
assign (resid 4 and name HN)(resid 3 and name HD*) 4.17 2.37 1.251
assign (resid 4 and name HN)(resid 4 and name HA) 3.12 1.32 0.936
assign (resid 4 and name HN)(resid 4 and name HB*) 3.07 1.27 0.921
assign (resid 4 and name HN)(resid 4 and name HB*) 3.18 1.38 0.954
assign (resid 4 and name HN)(resid 4 and name HG*) 3.64 1.84 1.092
assign (resid 4 and name HN)(resid 5 and name HN) 3.61 1.81 1.083
assign (resid 5 and name HA)(resid 6 and name HA) 3.88 2.08 1.164
assign (resid 5 and name HB*)(resid 6 and name HA) 4.00 2.2 1.2
assign (resid 5 and name HG*)(resid 5 and name HA) 2.59 0.79 0.777
assign (resid 5 and name HG*)(resid 5 and name HD*) 2.70 0.9 0.81
assign (resid 5 and name HG*)(resid 5 and name HD*) 2.72 0.92 0.816
assign (resid 5 and name HG*)(resid 6 and name HA) 3.54 1.74 1.062
assign (resid 5 and name HN)(resid 3 and name HA) 4.05 2.25 1.215
assign (resid 5 and name HN)(resid 4 and name HB*) 3.28 1.48 0.984
assign (resid 5 and name HN)(resid 4 and name HB*) 3.44 1.64 1.032
assign (resid 5 and name HN)(resid 4 and name HG*) 4.25 2.45 1.275
assign (resid 5 and name HN)(resid 5 and name HA) 2.25 0.45 0.675
assign (resid 5 and name HN)(resid 5 and name HB*) 2.37 0.57 0.711
assign (resid 5 and name HN)(resid 5 and name HD*) 3.50 1.7 1.05
assign (resid 5 and name HN)(resid 5 and name HD*) 3.56 1.76 1.068
assign (resid 5 and name HN)(resid 5 and name HG*) 2.81 1.01 0.843
assign (resid 5 and name HN)(resid 6 and name HN) 3.90 2.10 1.17
assign (resid 6 and name HN)(resid 3 and name HD*) 3.74 1.94 1.122
assign (resid 6 and name HN)(resid 5 and name HA) 2.42 0.62 0.726
assign (resid 6 and name HN)(resid 5 and name HB*) 3.07 1.27 0.921
assign (resid 6 and name HN)(resid 5 and name HD*) 3.92 2.12 1.176
assign (resid 6 and name HN)(resid 5 and name HG*) 3.10 1.3 0.93
assign (resid 6 and name HN)(resid 6 and name HA) 2.79 0.99 0.837
assign (resid 6 and name HN)(resid 6 and name HB*) 2.59 0.79 0.777
assign (resid 7 and name HA)(resid 6 and name HA) 3.71 1.91 1.113
assign (resid 7 and name HA)(resid 8 and name HA) 3.74 1.94 1.122
assign (resid 7 and name HB*)(resid 8 and name HA) 3.84 2.04 1.152
assign (resid 7 and name HG*)(resid 7 and name HA) 2.81 1.01 0.843
assign (resid 7 and name HG*)(resid 7 and name HB*) 2.44 0.64 0.732
assign (resid 7 and name HN)(resid 4 and name HA) 3.93 2.13 1.179
assign (resid 7 and name HN)(resid 6 and name HA) 2.54 0.74 0.762
assign (resid 7 and name HN)(resid 6 and name HB*) 3.14 1.34 0.942
assign (resid 7 and name HN)(resid 6 and name HN) 3.66 1.86 1.098
assign (resid 7 and name HN)(resid 7 and name HA) 2.91 1.11 0.873
assign (resid 7 and name HN)(resid 7 and name HB*) 2.61 0.81 0.783
assign (resid 7 and name HN)(resid 7 and name HG*) 2.97 1.17 0.891
assign (resid 7 and name HN)(resid 8 and name HN) 3.25 1.45 0.975
assign (resid 8 and name HB*)(resid 8 and name HA) 2.53 0.73 0.759
assign (resid 8 and name HB*)(resid 8 and name HA) 2.60 0.8 0.78
assign (resid 8 and name HN)(resid 5 and name HA) 4.18 2.38 1.254
assign (resid 8 and name HN)(resid 6 and name HA) 3.48 1.68 1.044
assign (resid 8 and name HN)(resid 6 and name HB*) 3.62 1.82 1.086
assign (resid 8 and name HN)(resid 7 and name HA) 2.52 0.72 0.756
assign (resid 8 and name HN)(resid 7 and name HB*) 2.80 1 0.84
assign (resid 8 and name HN)(resid 7 and name HG*) 3.31 1.51 0.993
assign (resid 8 and name HN)(resid 8 and name HA) 2.60 0.8 0.78
assign (resid 8 and name HN)(resid 8 and name HB*) 2.57 0.77 0.771
assign (resid 8 and name HN)(resid 8 and name HB*) 2.66 0.86 0.798
assign (resid 8 and name HN)(resid 9 and name HB*) 3.75 1.95 1.125
assign (resid 8 and name HN)(resid 9 and name HN) 2.99 1.19 0.897
assign (resid 9 and name HN)(resid 6 and name HA) 4.03 2.23 1.209
assign (resid 9 and name HN)(resid 6 and name HB*) 3.80 2 1.14
assign (resid 9 and name HN)(resid 7 and name HA) 3.76 1.96 1.128
assign (resid 9 and name HN)(resid 7 and name HB*) 4.14 2.34 1.242
assign (resid 9 and name HN)(resid 8 and name HA) 2.53 0.73 0.759
assign (resid 9 and name HN)(resid 8 and name HB*) 3.16 1.36 0.948
assign (resid 9 and name HN)(resid 8 and name HB*) 3.24 1.44 0.972
assign (resid 9 and name HN)(resid 9 and name HA) 2.74 0.94 0.822
assign (resid 9 and name HN)(resid 9 and name HB*) 2.53 0.73 0.759
assign(resid 10 and name HB*)(resid 10 and name HA) 2.49 0.69 0.747

!from D2O sample
assign (resid 1 and name HA)(resid 1 and name HB*) 3.37 1.57 1.011
assign (resid 1 and name HA)(resid 1 and name HB*) 3.40 1.6 1.02
assign (resid 1 and name HA)(resid 1 and name HG*) 4.00 2.2 1.2
assign (resid 1 and name HA)(resid 3 and name HB*) 4.21 2.41 1.263
assign (resid 1 and name HG*)(resid 1 and name HB*) 3.01 1.21 0.903
assign (resid 1 and name HG*)(resid 1 and name HB*) 3.13 1.33 0.939
assign (resid 10 and name HA)(resid 10 and name HB*) 2.83 1.03 0.849
assign (resid 10 and name HA)(resid 10 and name HB*) 2.94 1.14 0.882
assign (resid 10 and name HA)(resid 11 and name HD*) 4.17 2.37 1.251
assign (resid 10 and name HA)(resid 13 and name HB*) 4.66 2.86 1.398
assign (resid 10 and name HA)(resid 9 and name HB*) 4.26 2.46 1.278
assign (resid 11 and name HA)(resid 11 and name HD*) 2.78 0.98 0.834
assign (resid 11 and name HA)(resid 11 and name HD*) 3.54 1.74 1.062
assign (resid 11 and name HB*)(resid 11 and name HD*) 3.01 1.21 0.903
assign (resid 11 and name HB*)(resid 11 and name HD*) 3.05 1.25 0.915
assign (resid 12 and name HA)(resid 12 and name HB*) 3.02 1.22 0.906
assign (resid 12 and name HA)(resid 12 and name HB*) 3.23 1.43 0.969
assign (resid 12 and name HB*)(resid 11 and name HB*) 4.73 2.93 1.419
assign (resid 12 and name HB*)(resid 11 and name HD*) 4.82 3.02 1.446
assign (resid 12 and name HB*)(resid 12 and name HB*) 2.38 0.58 0.714
assign (resid 13 and name HA)(resid 13 and name HB*) 3.20 1.4 0.96
assign (resid 13 and name HA)(resid 13 and name HB*) 3.69 1.89 1.107
assign (resid 3 and name HA)(resid 1 and name HG*) 4.71 2.91 1.413
assign (resid 3 and name HA)(resid 3 and name HB*) 2.69 0.89 0.807
assign (resid 3 and name HA)(resid 3 and name HB*) 2.93 1.13 0.879
assign (resid 3 and name HA)(resid 3 and name HD*) 2.72 0.92 0.816
assign (resid 3 and name HA)(resid 3 and name HD*) 3.01 1.21 0.903
assign (resid 3 and name HB*)(resid 3 and name HD*) 2.86 1.06 0.858
assign (resid 3 and name HB*)(resid 3 and name HD*) 2.93 1.13 0.879
assign (resid 4 and name HA)(resid 4 and name HB*) 2.92 1.12 0.876
assign (resid 4 and name HA)(resid 4 and name HB*) 3.03 1.23 0.909
assign (resid 4 and name HA)(resid 4 and name HG*) 3.26 1.46 0.978
assign (resid 4 and name HG*)(resid 4 and name HB*) 3.14 1.34 0.942
assign (resid 4 and name HG*)(resid 4 and name HB*) 3.28 1.48 0.984
assign (resid 5 and name HA)(resid 5 and name HB*) 2.82 1.02 0.846
assign (resid 5 and name HA)(resid 5 and name HB*) 2.82 1.02 0.846
assign (resid 5 and name HA)(resid 5 and name HD*) 2.71 0.91 0.813
assign (resid 5 and name HA)(resid 5 and name HD*) 3.29 1.49 0.987
assign (resid 5 and name HA)(resid 6 and name HB*) 4.67 2.87 1.401
assign (resid 5 and name HA)(resid 8 and name HB*) 4.57 2.77 1.371
assign (resid 5 and name HB*)(resid 5 and name HD*) 2.57 0.77 0.771
assign (resid 5 and name HB*)(resid 5 and name HD*) 2.59 0.79 0.777
assign (resid 6 and name HA)(resid 3 and name HB*) 4.34 2.54 1.302
assign (resid 6 and name HA)(resid 3 and name HB*) 4.68 2.88 1.404
assign (resid 6 and name HA)(resid 6 and name HB*) 2.51 0.71 0.753
assign (resid 6 and name HA)(resid 7 and name HG*) 5.01 3.21 1.503
assign (resid 6 and name HB*)(resid 3 and name HB*) 4.21 2.41 1.263
assign (resid 6 and name HB*)(resid 3 and name HB*) 4.52 2.72 1.356
assign (resid 6 and name HB*)(resid 3 and name HD*) 4.43 2.63 1.329
assign (resid 6 and name HB*)(resid 3 and name HD*) 4.59 2.79 1.377
assign (resid 6 and name HB*)(resid 7 and name HG*) 4.80 3 1.44
assign (resid 6 and name HB*)(resid 9 and name HB*) 3.30 1.5 0.99
assign (resid 7 and name HA)(resid 6 and name HB*) 4.59 2.79 1.377
assign (resid 7 and name HA)(resid 7 and name HB*) 2.57 0.77 0.771
assign (resid 7 and name HA)(resid 7 and name HB*) 3.31 1.51 0.993
assign (resid 7 and name HA)(resid 7 and name HE*) 4.40 2.6 1.32
assign (resid 7 and name HA)(resid 7 and name HG*) 3.04 1.24 0.912
assign (resid 7 and name HA)(resid 9 and name HB*) 4.94 3.14 1.482
assign (resid 7 and name HB*)(resid 7 and name HG*) 2.63 0.83 0.789
assign (resid 7 and name HB*)(resid 7 and name HG*) 2.87 1.07 0.861
assign (resid 7 and name HE*)(resid 7 and name HB*) 2.90 1.1 0.87
assign (resid 8 and name HA)(resid 11 and name HB*) 4.24 2.44 1.272
assign (resid 8 and name HA)(resid 11 and name HD*) 3.75 1.95 1.125
assign (resid 8 and name HA)(resid 11 and name HD*) 4.62 2.82 1.386
assign (resid 8 and name HA)(resid 7 and name HB*) 4.52 2.72 1.356
assign (resid 8 and name HA)(resid 7 and name HG*) 4.81 3.01 1.443
assign (resid 8 and name HA)(resid 8 and name HB*) 2.89 1.09 0.867
assign (resid 8 and name HA)(resid 8 and name HB*) 2.99 1.19 0.897
assign (resid 8 and name HB*)(resid 11 and name HB*) 4.38 2.58 1.314
assign (resid 8 and name HB*)(resid 11 and name HB*) 4.54 2.74 1.362
assign (resid 8 and name HB*)(resid 11 and name HD*) 4.30 2.5 1.29
assign (resid 8 and name HB*)(resid 11 and name HD*) 4.73 2.93 1.419
assign (resid 8 and name HB*)(resid 11 and name HD*) 4.80 3 1.44
assign (resid 8 and name HB*)(resid 5 and name HB*) 4.47 2.67 1.341
assign (resid 8 and name HB*)(resid 5 and name HB*) 4.65 2.85 1.395
assign (resid 8 and name HB*)(resid 5 and name HB*) 4.71 2.91 1.413
assign (resid 8 and name HB*)(resid 5 and name HD*) 4.47 2.67 1.341
assign (resid 8 and name HB*)(resid 5 and name HD*) 6.52 4.72 1.956
assign (resid 8 and name HB*)(resid 8 and name HB*) 2.33 0.53 0.699
assign (resid 9 and name HA)(resid 6 and name HB*) 4.79 2.99 1.437
assign (resid 9 and name HA)(resid 9 and name HB*) 2.52 0.72 0.756

! Angles constraints 

assign (resid 2 and name C)(resid 3 and name N)
       (resid 3 and name CA)(resid 3 and name C) 1 -62 25 2
assign (resid 3 and name C)(resid 4 and name N)
       (resid 4 and name CA)(resid 4 and name C) 1 -62 25 2
assign (resid 4 and name C)(resid 5 and name N)
       (resid 5 and name CA)(resid 5 and name C) 1 -62 25 2
assign (resid 5 and name C)(resid 6 and name N)
       (resid 6 and name CA)(resid 6 and name C) 1 -62 25 2
assign (resid 6 and name C)(resid 7 and name N)
       (resid 7 and name CA)(resid 7 and name C) 1 -62 25 2
assign (resid 7 and name C)(resid 8 and name N)
       (resid 8 and name CA)(resid 8 and name C) 1 -62 25 2
assign (resid 8 and name C)(resid 9 and name N)
       (resid 9 and name CA)(resid 9 and name C) 1 -62 25 2
assign (resid 9 and name C)(resid 10 and name N)
       (resid 10 and name CA)(resid 10 and name C) 1 -62 25 2
assign (resid 10 and name C)(resid 11 and name N)
       (resid 11 and name CA)(resid 11 and name C) 1 -62 25 2


! Hydrogen Bond  constraints
assign (resid 9 and name HN)(resid 6 and name O)  2.15 0.65 0.65
assign (resid 9 and name  N)(resid 6 and name O)  2.95  0.55  0.55


  Entry H atom name         Submitted Coord H atom name
    1   1H    GLU   1          1           U   1  13.851   6.448   4.225
    2   2H    GLU   1          2           U   1  13.878   5.015   5.168
    3   3H    GLU   1          3           U   1  12.521   5.368   4.178
    4    HA   GLU   1           HA       GLU   1  13.971   5.255   2.239
    5   1HB   GLU   1          2           U   1  15.913   5.112   4.354
    6   2HB   GLU   1          1           U   1  16.040   3.673   3.352
    7   1HG   GLU   1          2           U   1  17.345   4.912   2.048
    8   2HG   GLU   1          1           U   1  15.849   5.654   1.484
    9    H    LEU   2           HN       LEU   2  12.595   3.798   1.412
   10    HA   LEU   2           HA       LEU   2  12.340   1.183   2.721
   11   1HB   LEU   2          2           U   2  10.631   2.494   0.606
   12   2HB   LEU   2          1           U   2  10.346   0.900   1.277
   13    HG   LEU   2           HG       LEU   2  10.225   2.126   3.558
   14   1HD1  LEU   2          11          U   2  10.994   4.277   3.043
   15   2HD1  LEU   2          12          U   2   9.247   4.453   3.202
   16   3HD1  LEU   2          13          U   2   9.985   4.389   1.602
   17   1HD2  LEU   2          21          U   2   7.979   1.960   3.407
   18   2HD2  LEU   2          22          U   2   8.358   1.201   1.861
   19   3HD2  LEU   2          23          U   2   7.899   2.903   1.919
   20    H    LEU   3           HN       LEU   3  14.661   1.922   1.137
   21    HA   LEU   3           HA       LEU   3  14.380   0.473  -1.361
   22   1HB   LEU   3          2           U   3  16.798   1.752  -0.082
   23   2HB   LEU   3          1           U   3  16.756   1.054  -1.690
   24    HG   LEU   3           HG       LEU   3  14.867   3.267  -0.982
   25   1HD1  LEU   3          11          U   3  16.713   4.735  -2.079
   26   2HD1  LEU   3          12          U   3  17.801   3.476  -1.493
   27   3HD1  LEU   3          13          U   3  16.792   4.369  -0.356
   28   1HD2  LEU   3          21          U   3  14.543   3.441  -3.215
   29   2HD2  LEU   3          22          U   3  15.057   1.754  -3.180
   30   3HD2  LEU   3          23          U   3  16.211   3.019  -3.602
   31    H    GLU   4           HN       GLU   4  14.783  -1.620  -1.612
   32    HA   GLU   4           HA       GLU   4  15.708  -3.191   0.618
   33   1HB   GLU   4          2           U   4  14.604  -3.767  -2.094
   34   2HB   GLU   4          1           U   4  15.518  -5.031  -1.281
   35   1HG   GLU   4          2           U   4  13.809  -4.172   0.681
   36   2HG   GLU   4          1           U   4  12.827  -4.042  -0.778
   37    H    LEU   5           HN       LEU   5  17.024  -1.965  -2.365
   38    HA   LEU   5           HA       LEU   5  19.384  -3.627  -2.204
   39   1HB   LEU   5          2           U   5  20.108  -2.319  -4.208
   40   2HB   LEU   5          1           U   5  18.618  -3.229  -4.400
   41    HG   LEU   5           HG       LEU   5  17.945  -0.654  -3.452
   42   1HD1  LEU   5          11          U   5  20.065  -0.688  -5.539
   43   2HD1  LEU   5          12          U   5  19.797   0.452  -4.220
   44   3HD1  LEU   5          13          U   5  18.774   0.507  -5.656
   45   1HD2  LEU   5          21          U   5  16.403  -1.919  -4.715
   46   2HD2  LEU   5          22          U   5  17.544  -2.119  -6.045
   47   3HD2  LEU   5          23          U   5  16.833  -0.537  -5.723
   48    H    ASP   6           HN       ASP   6  18.624  -1.407  -0.197
   49    HA   ASP   6           HA       ASP   6  20.730   0.519  -0.464
   50   1HB   ASP   6          2           P   6  19.982   1.326   1.729
   51   2HB   ASP   6          1           P   6  18.619   1.105   0.635
   52    H    LYS   7           HN       LYS   7  20.772  -2.673   0.423
   53    HA   LYS   7           HA       LYS   7  22.493  -2.622   2.664
   54   1HB   LYS   7          2           S   7  21.037  -4.551   1.770
   55   2HB   LYS   7          1           S   7  22.377  -4.868   0.675
   56   1HG   LYS   7          2           S   7  23.868  -5.147   2.589
   57   2HG   LYS   7          1           S   7  22.512  -4.851   3.678
   58   1HD   LYS   7          2           S   7  21.364  -6.808   2.517
   59   2HD   LYS   7          1           S   7  22.941  -7.174   1.817
   60   1HE   LYS   7          2           S   7  23.644  -8.119   3.706
   61   2HE   LYS   7          1           S   7  23.144  -6.725   4.662
   62   1HZ   LYS   7          1           S   7  21.211  -7.698   5.230
   63   2HZ   LYS   7          2           S   7  22.048  -9.130   4.899
   64   3HZ   LYS   7          3           S   7  21.012  -8.469   3.737
   65    H    TRP   8           HN       TRP   8  23.038  -1.857  -0.550
   66    HA   TRP   8           HA       TRP   8  25.774  -2.744  -0.695
   67   1HB   TRP   8          2           P   8  23.880  -1.327  -2.486
   68   2HB   TRP   8          1           P   8  25.592  -1.003  -2.738
   69    HD1  TRP   8           1          P   8  24.340  -4.474  -1.694
   70    HE1  TRP   8           1          P   8  24.817  -6.125  -3.611
   71    HE3  TRP   8           3          P   8  25.949  -1.160  -5.240
   72    HZ2  TRP   8           2          P   8  25.752  -6.034  -6.273
   73    HZ3  TRP   8           3          P   8  26.616  -2.024  -7.445
   74    HH2  TRP   8           2          P   8  26.519  -4.411  -7.949
   75    H    ALA   9           HN       ALA   9  24.338  -0.317   1.003
   76    HA   ALA   9           HA       ALA   9  25.935   1.932   0.515
   77   1HB   ALA   9          1           A   9  24.187   1.008   2.711
   78   2HB   ALA   9          2           A   9  24.192   2.534   1.827
   79   3HB   ALA   9          3           A   9  25.367   2.256   3.112
   80    H    SER  10           HN       SER  10  26.556  -0.994   2.300
   81    HA   SER  10           HA       SER  10  28.767  -0.018   3.798
   82   1HB   SER  10          2           R  10  27.265  -2.259   3.954
   83   2HB   SER  10          1           R  10  28.688  -2.901   3.134
   84    HG   SER  10           HG       SER  10  28.769  -2.941   5.480
   85    H    LEU  11           HN       LEU  11  28.407  -0.685   0.528
   86    HA   LEU  11           HA       LEU  11  31.151  -1.514   0.089
   87   1HB   LEU  11          2           U  11  29.304  -0.704  -2.115
   88   2HB   LEU  11          1           U  11  30.571  -1.915  -2.121
   89    HG   LEU  11           HG       LEU  11  28.018  -2.250  -0.560
   90   1HD1  LEU  11          11          U  11  27.351  -3.762  -2.451
   91   2HD1  LEU  11          12          U  11  28.647  -3.030  -3.396
   92   3HD1  LEU  11          13          U  11  27.312  -2.036  -2.814
   93   1HD2  LEU  11          21          U  11  28.710  -4.373  -0.126
   94   2HD2  LEU  11          22          U  11  30.287  -3.593  -0.246
   95   3HD2  LEU  11          23          U  11  29.643  -4.494  -1.618
   96    H    TRP  12           HN       TRP  12  29.736   1.356   0.756
   97    HA   TRP  12           HA       TRP  12  31.809   2.836  -0.712
   98   1HB   TRP  12          2           P  12  29.227   3.036  -1.422
   99   2HB   TRP  12          1           P  12  29.255   4.239  -0.137
  100    HD1  TRP  12           1          P  12  29.651   6.578  -1.067
  101    HE1  TRP  12           1          P  12  30.983   7.598  -3.019
  102    HE3  TRP  12           3          P  12  31.652   2.294  -3.012
  103    HZ2  TRP  12           2          P  12  32.660   6.705  -5.107
  104    HZ3  TRP  12           3          P  12  33.110   2.464  -4.987
  105    HH2  TRP  12           2          P  12  33.601   4.625  -6.012
  106    H    ASN  13           HN       ASN  13  31.784   1.794   2.004
  107    HA   ASN  13           HA       ASN  13  32.781   4.049   3.364
  108   1HB   ASN  13          2           N  13  30.072   4.096   3.442
  109   2HB   ASN  13          1           N  13  30.410   3.131   4.875
  110   1HD2  ASN  13          21          N  13  32.802   4.299   5.668
  111   2HD2  ASN  13          22          N  13  32.485   5.915   6.189