######################## # Coupling constants # ######################## 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_