Content for NMR-STAR saveframe, "coupling_constants"
save_coupling_constants
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode coupling_constants
_Coupling_constant_list.Entry_ID 4121
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 1
_Coupling_constant_list.Sample_condition_list_label $sample_conditions_one
_Coupling_constant_list.Spectrometer_frequency_1H 600
_Coupling_constant_list.Details
;
Quantitative coupling constants 3J(HNHalpha) (Hz) as measured by a 3D HNHA
experiment on a [U-15N] labeled sample.
Software used: UXNMR, XEASY
Remarks:
- For Gly41 the average value 3JHNHA for both HA2 and HA3 signals is given.
- Lys60 and Arg61 have near-identical HN and N resonance frequencies, 3JHNHA of
Lys60 and Arg61 are therefore indistinguishable from one another. The average value
for both residues is listed instead.
- 3JHNHA of residues 1 and 2 are not given, because of missing amide proton signals
in the proton dimension of the 3D HNHA spectrum.
- 3JHNHA of residue 47 is not given, because of overlap on the diagonal with the
signal of an impurity.
- The minimum threshold value of 3JHNHA is estimated 2.2 Hz in absence of
measurable intensity at the HN-Halpha cross peak position.
;
_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
. . 2 $sample_two . 4121 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 THR H H 1 . . 1 1 3 3 THR HA H 1 . 6.14 . . 0.5 . . . . . . . . . . . 4121 1
2 3JHNHA . 1 1 4 4 THR H H 1 . . 1 1 4 4 THR HA H 1 . 6.85 . . 0.5 . . . . . . . . . . . 4121 1
3 3JHNHA . 1 1 5 5 ARG H H 1 . . 1 1 5 5 ARG HA H 1 . 5.65 . . 0.5 . . . . . . . . . . . 4121 1
4 3JHNHA . 1 1 6 6 VAL H H 1 . . 1 1 6 6 VAL HA H 1 . 7.03 . . 0.5 . . . . . . . . . . . 4121 1
5 3JHNHA . 1 1 7 7 ARG H H 1 . . 1 1 7 7 ARG HA H 1 . 7.02 . . 0.5 . . . . . . . . . . . 4121 1
6 3JHNHA . 1 1 8 8 THR H H 1 . . 1 1 8 8 THR HA H 1 . 5.74 . . 0.5 . . . . . . . . . . . 4121 1
7 3JHNHA . 1 1 9 9 VAL H H 1 . . 1 1 9 9 VAL HA H 1 . 7.88 . . 0.5 . . . . . . . . . . . 4121 1
8 3JHNHA . 1 1 10 10 LEU H H 1 . . 1 1 10 10 LEU HA H 1 . 7.05 . . 0.5 . . . . . . . . . . . 4121 1
9 3JHNHA . 1 1 11 11 ASN H H 1 . . 1 1 11 11 ASN HA H 1 . 8.70 . . 0.5 . . . . . . . . . . . 4121 1
10 3JHNHA . 1 1 12 12 GLU H H 1 . . 1 1 12 12 GLU HA H 1 . 2.27 . . 0.5 . . . . . . . . . . . 4121 1
11 3JHNHA . 1 1 13 13 LYS H H 1 . . 1 1 13 13 LYS HA H 1 . 5.36 . . 0.5 . . . . . . . . . . . 4121 1
12 3JHNHA . 1 1 14 14 GLN H H 1 . . 1 1 14 14 GLN HA H 1 . 3.70 . . 0.5 . . . . . . . . . . . 4121 1
13 3JHNHA . 1 1 15 15 LEU H H 1 . . 1 1 15 15 LEU HA H 1 . 3.38 . . 0.5 . . . . . . . . . . . 4121 1
14 3JHNHA . 1 1 16 16 HIS H H 1 . . 1 1 16 16 HIS HA H 1 . 3.04 . . 0.5 . . . . . . . . . . . 4121 1
15 3JHNHA . 1 1 17 17 THR H H 1 . . 1 1 17 17 THR HA H 1 . 3.91 . . 0.5 . . . . . . . . . . . 4121 1
16 3JHNHA . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU HA H 1 . 2.2 . . 0.5 . . . . . . . . . . . 4121 1
17 3JHNHA . 1 1 19 19 ARG H H 1 . . 1 1 19 19 ARG HA H 1 . 2.52 . . 0.5 . . . . . . . . . . . 4121 1
18 3JHNHA . 1 1 20 20 THR H H 1 . . 1 1 20 20 THR HA H 1 . 5.26 . . 0.5 . . . . . . . . . . . 4121 1
19 3JHNHA . 1 1 21 21 CYS H H 1 . . 1 1 21 21 CYS HA H 1 . 3.95 . . 0.5 . . . . . . . . . . . 4121 1
20 3JHNHA . 1 1 22 22 TYR H H 1 . . 1 1 22 22 TYR HA H 1 . 2.2 . . 0.5 . . . . . . . . . . . 4121 1
21 3JHNHA . 1 1 23 23 ALA H H 1 . . 1 1 23 23 ALA HA H 1 . 3.3 . . 0.5 . . . . . . . . . . . 4121 1
22 3JHNHA . 1 1 24 24 ALA H H 1 . . 1 1 24 24 ALA HA H 1 . 8.44 . . 0.5 . . . . . . . . . . . 4121 1
23 3JHNHA . 1 1 25 25 ASN H H 1 . . 1 1 25 25 ASN HA H 1 . 6.68 . . 0.5 . . . . . . . . . . . 4121 1
24 3JHNHA . 1 1 27 27 ARG H H 1 . . 1 1 27 27 ARG HA H 1 . 7.56 . . 0.5 . . . . . . . . . . . 4121 1
25 3JHNHA . 1 1 29 29 ASP H H 1 . . 1 1 29 29 ASP HA H 1 . 6.41 . . 0.5 . . . . . . . . . . . 4121 1
26 3JHNHA . 1 1 30 30 ALA H H 1 . . 1 1 30 30 ALA HA H 1 . 2.2 . . 0.5 . . . . . . . . . . . 4121 1
27 3JHNHA . 1 1 31 31 LEU H H 1 . . 1 1 31 31 LEU HA H 1 . 4.94 . . 0.5 . . . . . . . . . . . 4121 1
28 3JHNHA . 1 1 32 32 MET H H 1 . . 1 1 32 32 MET HA H 1 . 4.4 . . 0.5 . . . . . . . . . . . 4121 1
29 3JHNHA . 1 1 33 33 LYS H H 1 . . 1 1 33 33 LYS HA H 1 . 2.77 . . 0.5 . . . . . . . . . . . 4121 1
30 3JHNHA . 1 1 34 34 GLU H H 1 . . 1 1 34 34 GLU HA H 1 . 4.52 . . 0.5 . . . . . . . . . . . 4121 1
31 3JHNHA . 1 1 35 35 GLN H H 1 . . 1 1 35 35 GLN HA H 1 . 3.83 . . 0.5 . . . . . . . . . . . 4121 1
32 3JHNHA . 1 1 36 36 LEU H H 1 . . 1 1 36 36 LEU HA H 1 . 2.2 . . 0.5 . . . . . . . . . . . 4121 1
33 3JHNHA . 1 1 37 37 VAL H H 1 . . 1 1 37 37 VAL HA H 1 . 3.34 . . 0.5 . . . . . . . . . . . 4121 1
34 3JHNHA . 1 1 38 38 GLU H H 1 . . 1 1 38 38 GLU HA H 1 . 3.25 . . 0.5 . . . . . . . . . . . 4121 1
35 3JHNHA . 1 1 39 39 MET H H 1 . . 1 1 39 39 MET HA H 1 . 4.48 . . 0.5 . . . . . . . . . . . 4121 1
36 3JHNHA . 1 1 40 40 THR H H 1 . . 1 1 40 40 THR HA H 1 . 8.40 . . 0.5 . . . . . . . . . . . 4121 1
37 3JHNHA . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY HA* H 1 . 5.15 . . 0.5 . . . . . . . . . . . 4121 1
38 3JHNHA . 1 1 42 42 LEU H H 1 . . 1 1 42 42 LEU HA H 1 . 6.71 . . 0.5 . . . . . . . . . . . 4121 1
39 3JHNHA . 1 1 43 43 SER H H 1 . . 1 1 43 43 SER HA H 1 . 4.58 . . 0.5 . . . . . . . . . . . 4121 1
40 3JHNHA . 1 1 45 45 ARG H H 1 . . 1 1 45 45 ARG HA H 1 . 2.55 . . 0.5 . . . . . . . . . . . 4121 1
41 3JHNHA . 1 1 46 46 VAL H H 1 . . 1 1 46 46 VAL HA H 1 . 4.20 . . 0.5 . . . . . . . . . . . 4121 1
42 3JHNHA . 1 1 48 48 ARG H H 1 . . 1 1 48 48 ARG HA H 1 . 2.59 . . 0.5 . . . . . . . . . . . 4121 1
43 3JHNHA . 1 1 49 49 VAL H H 1 . . 1 1 49 49 VAL HA H 1 . 3.83 . . 0.5 . . . . . . . . . . . 4121 1
44 3JHNHA . 1 1 50 50 TRP H H 1 . . 1 1 50 50 TRP HA H 1 . 3.50 . . 0.5 . . . . . . . . . . . 4121 1
45 3JHNHA . 1 1 51 51 PHE H H 1 . . 1 1 51 51 PHE HA H 1 . 2.75 . . 0.5 . . . . . . . . . . . 4121 1
46 3JHNHA . 1 1 52 52 GLN H H 1 . . 1 1 52 52 GLN HA H 1 . 2.2 . . 0.5 . . . . . . . . . . . 4121 1
47 3JHNHA . 1 1 53 53 ASN H H 1 . . 1 1 53 53 ASN HA H 1 . 2.2 . . 0.5 . . . . . . . . . . . 4121 1
48 3JHNHA . 1 1 54 54 LYS H H 1 . . 1 1 54 54 LYS HA H 1 . 2.49 . . 0.5 . . . . . . . . . . . 4121 1
49 3JHNHA . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG HA H 1 . 2.81 . . 0.5 . . . . . . . . . . . 4121 1
50 3JHNHA . 1 1 56 56 CYS H H 1 . . 1 1 56 56 CYS HA H 1 . 3.52 . . 0.5 . . . . . . . . . . . 4121 1
51 3JHNHA . 1 1 57 57 LYS H H 1 . . 1 1 57 57 LYS HA H 1 . 4.64 . . 0.5 . . . . . . . . . . . 4121 1
52 3JHNHA . 1 1 58 58 ASP H H 1 . . 1 1 58 58 ASP HA H 1 . 4.37 . . 0.5 . . . . . . . . . . . 4121 1
53 3JHNHA . 1 1 59 59 LYS H H 1 . . 1 1 59 59 LYS HA H 1 . 4.74 . . 0.5 . . . . . . . . . . . 4121 1
54 3JHNHA . 1 1 60 60 LYS H H 1 . . 1 1 60 60 LYS HA H 1 . 5.90 . . 0.5 . . . . . . . . . . . 4121 1
55 3JHNHA . 1 1 61 61 ARG H H 1 . . 1 1 61 61 ARG HA H 1 . 5.90 . . 0.5 . . . . . . . . . . . 4121 1
56 3JHNHA . 1 1 62 62 SER H H 1 . . 1 1 62 62 SER HA H 1 . 6.23 . . 0.5 . . . . . . . . . . . 4121 1
57 3JHNHA . 1 1 63 63 ILE H H 1 . . 1 1 63 63 ILE HA H 1 . 7.01 . . 0.5 . . . . . . . . . . . 4121 1
58 3JHNHA . 1 1 64 64 MET H H 1 . . 1 1 64 64 MET HA H 1 . 7.10 . . 0.5 . . . . . . . . . . . 4121 1
59 3JHNHA . 1 1 65 65 MET H H 1 . . 1 1 65 65 MET HA H 1 . 6.67 . . 0.5 . . . . . . . . . . . 4121 1
60 3JHNHA . 1 1 66 66 LYS H H 1 . . 1 1 66 66 LYS HA H 1 . 7.73 . . 0.5 . . . . . . . . . . . 4121 1
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