Content for NMR-STAR saveframe, "coupling_constants_label"

    save_coupling_constants_label
   _Coupling_constant_list.Sf_category                   coupling_constants
   _Coupling_constant_list.Sf_framecode                  coupling_constants_label
   _Coupling_constant_list.Entry_ID                      4374
   _Coupling_constant_list.ID                            1
   _Coupling_constant_list.Sample_condition_list_ID      1
   _Coupling_constant_list.Sample_condition_list_label  $conditions_1
   _Coupling_constant_list.Spectrometer_frequency_1H     .
   _Coupling_constant_list.Details                      
;
                                     # about the data.

Quantitative coupling constants 3J(HNHalpha) (Hz) as measured by a 3D HNHA
experiment on the [U-15N] labeled sample.
 Software used: UXNMR (processing), XEASY (analysis, peak integration) 
   Remarks:
   - For Gly52,Gly86,Gly88 and Gly97 the average value 3JHNHA for both the overlapping HA2
     and HA3 signals (indicated by HA*) is given.
   - Gln17 and Gln18 have near-identical HN, N and HA resonance frequencies. 3JHNHA of
     Gln17 and Gln18 are therefore indistinguishable from one another. The average value
     for both residues is listed instead. 
   - 3JHNHA of residues Met1 and Gln2 are not given, because of missing amide proton
     signals in the proton dimension of the 3D HNHA spectrum.
   - In the case of overlapping diagonal peaks in the HNHA spectrum, an average intensity
     for the reference diagonal peak was taken as best approximation. 
   - For residues 95,97-104 the 3J(HNHalpha) coupling constant was determined 
     directly by taking slices through the amide proton signals from a high-resolution
     15N-1H HSQC, recorded on the [U-15N]-labeled sample.
   - Comparison of the 3JHNHA values derived directly and calculated from the HNHA 
     measurement show on average an absolute error of about 0.5 Hz in the determination
     of the 3JHNHA coupling constant. 
  
;
   _Coupling_constant_list.Text_data_format              .
   _Coupling_constant_list.Text_data                     .

   loop_
      _Coupling_constant_experiment.Experiment_ID
      _Coupling_constant_experiment.Experiment_name
      _Coupling_constant_experiment.Sample_ID
      _Coupling_constant_experiment.Sample_label
      _Coupling_constant_experiment.Sample_state
      _Coupling_constant_experiment.Entry_ID
      _Coupling_constant_experiment.Coupling_constant_list_ID

      . . 1 $sample_one . 4374 1 

   stop_

   loop_
      _Coupling_constant.ID
      _Coupling_constant.Code
      _Coupling_constant.Assembly_atom_ID_1
      _Coupling_constant.Entity_assembly_ID_1
      _Coupling_constant.Entity_ID_1
      _Coupling_constant.Comp_index_ID_1
      _Coupling_constant.Seq_ID_1
      _Coupling_constant.Comp_ID_1
      _Coupling_constant.Atom_ID_1
      _Coupling_constant.Atom_type_1
      _Coupling_constant.Atom_isotope_number_1
      _Coupling_constant.Ambiguity_code_1
      _Coupling_constant.Assembly_atom_ID_2
      _Coupling_constant.Entity_assembly_ID_2
      _Coupling_constant.Entity_ID_2
      _Coupling_constant.Comp_index_ID_2
      _Coupling_constant.Seq_ID_2
      _Coupling_constant.Comp_ID_2
      _Coupling_constant.Atom_ID_2
      _Coupling_constant.Atom_type_2
      _Coupling_constant.Atom_isotope_number_2
      _Coupling_constant.Ambiguity_code_2
      _Coupling_constant.Val
      _Coupling_constant.Val_min
      _Coupling_constant.Val_max
      _Coupling_constant.Val_err
      _Coupling_constant.Resonance_ID_1
      _Coupling_constant.Resonance_ID_2
      _Coupling_constant.Auth_entity_assembly_ID_1
      _Coupling_constant.Auth_seq_ID_1
      _Coupling_constant.Auth_comp_ID_1
      _Coupling_constant.Auth_atom_ID_1
      _Coupling_constant.Auth_entity_assembly_ID_2
      _Coupling_constant.Auth_seq_ID_2
      _Coupling_constant.Auth_comp_ID_2
      _Coupling_constant.Auth_atom_ID_2
      _Coupling_constant.Details
      _Coupling_constant.Entry_ID
      _Coupling_constant.Coupling_constant_list_ID

       1 3JHNHA . 1 1   3   3 ASN H . . . . 1 1   3   3 ASN HA  . . . 6.53 . . 0.5 . . . . . . . . . . . 4374 1 
       2 3JHNHA . 1 1   4   4 SER H . . . . 1 1   4   4 SER HA  . . . 4.88 . . 0.5 . . . . . . . . . . . 4374 1 
       3 3JHNHA . 1 1   5   5 GLN H . . . . 1 1   5   5 GLN HA  . . . 6.79 . . 0.5 . . . . . . . . . . . 4374 1 
       4 3JHNHA . 1 1   6   6 ASP H . . . . 1 1   6   6 ASP HA  . . . 6.17 . . 0.5 . . . . . . . . . . . 4374 1 
       5 3JHNHA . 1 1   7   7 TYR H . . . . 1 1   7   7 TYR HA  . . . 6.22 . . 0.5 . . . . . . . . . . . 4374 1 
       6 3JHNHA . 1 1   8   8 PHE H . . . . 1 1   8   8 PHE HA  . . . 5.99 . . 0.5 . . . . . . . . . . . 4374 1 
       7 3JHNHA . 1 1   9   9 TYR H . . . . 1 1   9   9 TYR HA  . . . 6.21 . . 0.5 . . . . . . . . . . . 4374 1 
       8 3JHNHA . 1 1  10  10 ALA H . . . . 1 1  10  10 ALA HA  . . . 5.17 . . 0.5 . . . . . . . . . . . 4374 1 
       9 3JHNHA . 1 1  11  11 GLN H . . . . 1 1  11  11 GLN HA  . . . 5.94 . . 1.0 . . . . . . . . . . . 4374 1 
      10 3JHNHA . 1 1  12  12 ASN H . . . . 1 1  12  12 ASN HA  . . . 7.82 . . 1.0 . . . . . . . . . . . 4374 1 
      11 3JHNHA . 1 1  13  13 ARG H . . . . 1 1  13  13 ARG HA  . . . 6.87 . . 0.5 . . . . . . . . . . . 4374 1 
      12 3JHNHA . 1 1  14  14 CYS H . . . . 1 1  14  14 CYS HA  . . . 4.35 . . 0.5 . . . . . . . . . . . 4374 1 
      13 3JHNHA . 1 1  15  15 GLN H . . . . 1 1  15  15 GLN HA  . . . 6.01 . . 0.5 . . . . . . . . . . . 4374 1 
      14 3JHNHA . 1 1  16  16 GLN H . . . . 1 1  16  16 GLN HA  . . . 6.16 . . 0.5 . . . . . . . . . . . 4374 1 
      15 3JHNHA . 1 1  17  17 GLN H . . . . 1 1  17  17 GLN HA  . . . 7.23 . . 0.5 . . . . . . . . . . . 4374 1 
      16 3JHNHA . 1 1  18  18 GLN H . . . . 1 1  18  18 GLN HA  . . . 7.23 . . 0.5 . . . . . . . . . . . 4374 1 
      17 3JHNHA . 1 1  19  19 ALA H . . . . 1 1  19  19 ALA HA  . . . 5.01 . . 0.5 . . . . . . . . . . . 4374 1 
      18 3JHNHA . 1 1  21  21 SER H . . . . 1 1  21  21 SER HA  . . . 6.32 . . 0.5 . . . . . . . . . . . 4374 1 
      19 3JHNHA . 1 1  22  22 THR H . . . . 1 1  22  22 THR HA  . . . 8.00 . . 0.5 . . . . . . . . . . . 4374 1 
      20 3JHNHA . 1 1  23  23 LEU H . . . . 1 1  23  23 LEU HA  . . . 6.33 . . 0.5 . . . . . . . . . . . 4374 1 
      21 3JHNHA . 1 1  24  24 ARG H . . . . 1 1  24  24 ARG HA  . . . 6.39 . . 0.5 . . . . . . . . . . . 4374 1 
      22 3JHNHA . 1 1  25  25 THR H . . . . 1 1  25  25 THR HA  . . . 7.26 . . 0.5 . . . . . . . . . . . 4374 1 
      23 3JHNHA . 1 1  26  26 VAL H . . . . 1 1  26  26 VAL HA  . . . 6.85 . . 0.5 . . . . . . . . . . . 4374 1 
      24 3JHNHA . 1 1  27  27 THR H . . . . 1 1  27  27 THR HA  . . . 7.44 . . 0.5 . . . . . . . . . . . 4374 1 
      25 3JHNHA . 1 1  28  28 MET H . . . . 1 1  28  28 MET HA  . . . 5.67 . . 0.5 . . . . . . . . . . . 4374 1 
      26 3JHNHA . 1 1  29  29 ALA H . . . . 1 1  29  29 ALA HA  . . . 5.03 . . 0.5 . . . . . . . . . . . 4374 1 
      27 3JHNHA . 1 1  30  30 GLU H . . . . 1 1  30  30 GLU HA  . . . 5.17 . . 0.5 . . . . . . . . . . . 4374 1 
      28 3JHNHA . 1 1  31  31 PHE H . . . . 1 1  31  31 PHE HA  . . . 6.13 . . 0.5 . . . . . . . . . . . 4374 1 
      29 3JHNHA . 1 1  32  32 ARG H . . . . 1 1  32  32 ARG HA  . . . 7.37 . . 0.5 . . . . . . . . . . . 4374 1 
      30 3JHNHA . 1 1  33  33 ARG H . . . . 1 1  33  33 ARG HA  . . . 6.55 . . 0.5 . . . . . . . . . . . 4374 1 
      31 3JHNHA . 1 1  34  34 VAL H . . . . 1 1  34  34 VAL HA  . . . 7.38 . . 0.5 . . . . . . . . . . . 4374 1 
      32 3JHNHA . 1 1  36  36 LEU H . . . . 1 1  36  36 LEU HA  . . . 5.87 . . 0.5 . . . . . . . . . . . 4374 1 
      33 3JHNHA . 1 1  39  39 MET H . . . . 1 1  39  39 MET HA  . . . 5.94 . . 0.5 . . . . . . . . . . . 4374 1 
      34 3JHNHA . 1 1  40  40 ALA H . . . . 1 1  40  40 ALA HA  . . . 6.14 . . 0.5 . . . . . . . . . . . 4374 1 
      35 3JHNHA . 1 1  41  41 GLU H . . . . 1 1  41  41 GLU HA  . . . 6.36 . . 0.5 . . . . . . . . . . . 4374 1 
      36 3JHNHA . 1 1  42  42 VAL H . . . . 1 1  42  42 VAL HA  . . . 7.72 . . 0.5 . . . . . . . . . . . 4374 1 
      37 3JHNHA . 1 1  44  44 MET H . . . . 1 1  44  44 MET HA  . . . 6.37 . . 0.5 . . . . . . . . . . . 4374 1 
      38 3JHNHA . 1 1  45  45 LEU H . . . . 1 1  45  45 LEU HA  . . . 6.63 . . 0.5 . . . . . . . . . . . 4374 1 
      39 3JHNHA . 1 1  46  46 SER H . . . . 1 1  46  46 SER HA  . . . 5.97 . . 0.5 . . . . . . . . . . . 4374 1 
      40 3JHNHA . 1 1  47  47 THR H . . . . 1 1  47  47 THR HA  . . . 7.47 . . 0.5 . . . . . . . . . . . 4374 1 
      41 3JHNHA . 1 1  48  48 GLN H . . . . 1 1  48  48 GLN HA  . . . 5.96 . . 0.5 . . . . . . . . . . . 4374 1 
      42 3JHNHA . 1 1  49  49 ASN H . . . . 1 1  49  49 ASN HA  . . . 7.18 . . 0.5 . . . . . . . . . . . 4374 1 
      43 3JHNHA . 1 1  50  50 SER H . . . . 1 1  50  50 SER HA  . . . 6.31 . . 0.5 . . . . . . . . . . . 4374 1 
      44 3JHNHA . 1 1  51  51 MET H . . . . 1 1  51  51 MET HA  . . . 7.20 . . 0.5 . . . . . . . . . . . 4374 1 
      45 3JHNHA . 1 1  52  52 GLY H . . . . 1 1  52  52 GLY HA* . . . 5.17 . . 0.5 . . . . . . . . . . . 4374 1 
      46 3JHNHA . 1 1  53  53 SER H . . . . 1 1  53  53 SER HA  . . . 6.55 . . 0.5 . . . . . . . . . . . 4374 1 
      47 3JHNHA . 1 1  54  54 SER H . . . . 1 1  54  54 SER HA  . . . 6.09 . . 0.5 . . . . . . . . . . . 4374 1 
      48 3JHNHA . 1 1  55  55 ALA H . . . . 1 1  55  55 ALA HA  . . . 5.48 . . 0.5 . . . . . . . . . . . 4374 1 
      49 3JHNHA . 1 1  56  56 SER H . . . . 1 1  56  56 SER HA  . . . 6.65 . . 0.5 . . . . . . . . . . . 4374 1 
      50 3JHNHA . 1 1  57  57 ALA H . . . . 1 1  57  57 ALA HA  . . . 5.94 . . 0.5 . . . . . . . . . . . 4374 1 
      51 3JHNHA . 1 1  58  58 SER H . . . . 1 1  58  58 SER HA  . . . 6.38 . . 0.5 . . . . . . . . . . . 4374 1 
      52 3JHNHA . 1 1  59  59 ALA H . . . . 1 1  59  59 ALA HA  . . . 5.71 . . 0.5 . . . . . . . . . . . 4374 1 
      53 3JHNHA . 1 1  60  60 SER H . . . . 1 1  60  60 SER HA  . . . 6.20 . . 0.5 . . . . . . . . . . . 4374 1 
      54 3JHNHA . 1 1  61  61 SER H . . . . 1 1  61  61 SER HA  . . . 6.29 . . 0.5 . . . . . . . . . . . 4374 1 
      55 3JHNHA . 1 1  62  62 LEU H . . . . 1 1  62  62 LEU HA  . . . 5.78 . . 0.5 . . . . . . . . . . . 4374 1 
      56 3JHNHA . 1 1  63  63 GLU H . . . . 1 1  63  63 GLU HA  . . . 5.84 . . 0.5 . . . . . . . . . . . 4374 1 
      57 3JHNHA . 1 1  64  64 MET H . . . . 1 1  64  64 MET HA  . . . 6.55 . . 0.5 . . . . . . . . . . . 4374 1 
      58 3JHNHA . 1 1  65  65 TRP H . . . . 1 1  65  65 TRP HA  . . . 5.20 . . 0.5 . . . . . . . . . . . 4374 1 
      59 3JHNHA . 1 1  66  66 GLU H . . . . 1 1  66  66 GLU HA  . . . 3.90 . . 0.5 . . . . . . . . . . . 4374 1 
      60 3JHNHA . 1 1  67  67 LYS H . . . . 1 1  67  67 LYS HA  . . . 5.25 . . 0.5 . . . . . . . . . . . 4374 1 
      61 3JHNHA . 1 1  68  68 ASP H . . . . 1 1  68  68 ASP HA  . . . 4.68 . . 0.5 . . . . . . . . . . . 4374 1 
      62 3JHNHA . 1 1  69  69 LEU H . . . . 1 1  69  69 LEU HA  . . . 4.60 . . 0.5 . . . . . . . . . . . 4374 1 
      63 3JHNHA . 1 1  70  70 GLU H . . . . 1 1  70  70 GLU HA  . . . 5.41 . . 0.5 . . . . . . . . . . . 4374 1 
      64 3JHNHA . 1 1  71  71 GLU H . . . . 1 1  71  71 GLU HA  . . . 5.37 . . 0.5 . . . . . . . . . . . 4374 1 
      65 3JHNHA . 1 1  72  72 ARG H . . . . 1 1  72  72 ARG HA  . . . 5.48 . . 0.5 . . . . . . . . . . . 4374 1 
      66 3JHNHA . 1 1  73  73 LEU H . . . . 1 1  73  73 LEU HA  . . . 6.00 . . 0.5 . . . . . . . . . . . 4374 1 
      67 3JHNHA . 1 1  74  74 ASN H . . . . 1 1  74  74 ASN HA  . . . 6.38 . . 0.5 . . . . . . . . . . . 4374 1 
      68 3JHNHA . 1 1  75  75 SER H . . . . 1 1  75  75 SER HA  . . . 6.31 . . 0.5 . . . . . . . . . . . 4374 1 
      69 3JHNHA . 1 1  76  76 ILE H . . . . 1 1  76  76 ILE HA  . . . 6.66 . . 0.5 . . . . . . . . . . . 4374 1 
      70 3JHNHA . 1 1  77  77 ASP H . . . . 1 1  77  77 ASP HA  . . . 6.60 . . 0.5 . . . . . . . . . . . 4374 1 
      71 3JHNHA . 1 1  78  78 HIS H . . . . 1 1  78  78 HIS HA  . . . 6.69 . . 0.5 . . . . . . . . . . . 4374 1 
      72 3JHNHA . 1 1  79  79 ASP H . . . . 1 1  79  79 ASP HA  . . . 6.17 . . 0.5 . . . . . . . . . . . 4374 1 
      73 3JHNHA . 1 1  80  80 MET H . . . . 1 1  80  80 MET HA  . . . 5.66 . . 0.5 . . . . . . . . . . . 4374 1 
      74 3JHNHA . 1 1  81  81 ASN H . . . . 1 1  81  81 ASN HA  . . . 7.14 . . 0.5 . . . . . . . . . . . 4374 1 
      75 3JHNHA . 1 1  82  82 ASN H . . . . 1 1  82  82 ASN HA  . . . 7.48 . . 0.5 . . . . . . . . . . . 4374 1 
      76 3JHNHA . 1 1  83  83 ASN H . . . . 1 1  83  83 ASN HA  . . . 7.19 . . 0.5 . . . . . . . . . . . 4374 1 
      77 3JHNHA . 1 1  84  84 LYS H . . . . 1 1  84  84 LYS HA  . . . 6.47 . . 0.5 . . . . . . . . . . . 4374 1 
      78 3JHNHA . 1 1  85  85 PHE H . . . . 1 1  85  85 PHE HA  . . . 6.32 . . 0.5 . . . . . . . . . . . 4374 1 
      79 3JHNHA . 1 1  86  86 GLY H . . . . 1 1  86  86 GLY HA* . . . 7.36 . . 0.5 . . . . . . . . . . . 4374 1 
      80 3JHNHA . 1 1  87  87 SER H . . . . 1 1  87  87 SER HA  . . . 6.22 . . 0.5 . . . . . . . . . . . 4374 1 
      81 3JHNHA . 1 1  88  88 GLY H . . . . 1 1  88  88 GLY HA* . . . 7.13 . . 0.5 . . . . . . . . . . . 4374 1 
      82 3JHNHA . 1 1  89  89 GLU H . . . . 1 1  89  89 GLU HA  . . . 6.36 . . 0.5 . . . . . . . . . . . 4374 1 
      83 3JHNHA . 1 1  90  90 LEU H . . . . 1 1  90  90 LEU HA  . . . 6.05 . . 0.5 . . . . . . . . . . . 4374 1 
      84 3JHNHA . 1 1  91  91 LYS H . . . . 1 1  91  91 LYS HA  . . . 7.45 . . 0.5 . . . . . . . . . . . 4374 1 
      85 3JHNHA . 1 1  92  92 SER H . . . . 1 1  92  92 SER HA  . . . 6.21 . . 0.5 . . . . . . . . . . . 4374 1 
      86 3JHNHA . 1 1  93  93 MET H . . . . 1 1  93  93 MET HA  . . . 6.00 . . 0.5 . . . . . . . . . . . 4374 1 
      87 3JHNHA . 1 1  94  94 PHE H . . . . 1 1  94  94 PHE HA  . . . 6.30 . . 0.5 . . . . . . . . . . . 4374 1 
      88 3JHNHA . 1 1  95  95 ASN H . . . . 1 1  95  95 ASN HA  . . . 5.74 . . 0.5 . . . . . . . . . . . 4374 1 
      89 3JHNHA . 1 1  96  96 GLN H . . . . 1 1  96  96 GLN HA  . . . 5.84 . . 0.5 . . . . . . . . . . . 4374 1 
      90 3JHNHA . 1 1  97  97 GLY H . . . . 1 1  97  97 GLY HA* . . . 7.44 . . 0.5 . . . . . . . . . . . 4374 1 
      91 3JHNHA . 1 1  98  98 LYS H . . . . 1 1  98  98 LYS HA  . . . 6.80 . . 0.5 . . . . . . . . . . . 4374 1 
      92 3JHNHA . 1 1  99  99 VAL H . . . . 1 1  99  99 VAL HA  . . . 7.35 . . 0.5 . . . . . . . . . . . 4374 1 
      93 3JHNHA . 1 1 100 100 GLU H . . . . 1 1 100 100 GLU HA  . . . 6.30 . . 0.5 . . . . . . . . . . . 4374 1 
      94 3JHNHA . 1 1 101 101 GLU H . . . . 1 1 101 101 GLU HA  . . . 6.96 . . 0.5 . . . . . . . . . . . 4374 1 
      95 3JHNHA . 1 1 102 102 MET H . . . . 1 1 102 102 MET HA  . . . 7.48 . . 0.5 . . . . . . . . . . . 4374 1 
      96 3JHNHA . 1 1 103 103 ASP H . . . . 1 1 103 103 ASP HA  . . . 7.62 . . 0.5 . . . . . . . . . . . 4374 1 
      97 3JHNHA . 1 1 104 104 PHE H . . . . 1 1 104 104 PHE HA  . . . 7.93 . . 0.5 . . . . . . . . . . . 4374 1 

   stop_

save_