Content for NMR-STAR saveframe, "assigned_chem_shift_list_1"
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 15589
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details
;
Chemical shift assignments were obtained by a combination of HSQC's taken at different pH values and an HNCA. Assignments at pH 2.5 obtained by conventional methods were back-traced to pH 5.8 via a series of HSQC experiments. The assignments were confirmed by partial connectivities from 3D HNCA, which also provided the CA assignments.
There might be a higher degree of intrinsic ambiguity in the chemical shift assignments compared to conventional methods, as the assignments could not be confirmed by multiple triple resonance experiments.
;
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 15589 1
2 '3D HNCA' . . . 15589 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 VAL H H 1 8.75 . . . . . . . 1 VAL H . 15589 1
2 . 1 1 1 1 VAL CA C 13 62.26 . . . . . . . 1 VAL CA . 15589 1
3 . 1 1 1 1 VAL N N 15 123.97 . . . . . . . 1 VAL N . 15589 1
4 . 1 1 2 2 LEU H H 1 8.67 . . . . . . . 2 LEU H . 15589 1
5 . 1 1 2 2 LEU CA C 13 55.17 . . . . . . . 2 LEU CA . 15589 1
6 . 1 1 2 2 LEU N N 15 127.48 . . . . . . . 2 LEU N . 15589 1
7 . 1 1 3 3 SER H H 1 8.46 . . . . . . . 3 SER H . 15589 1
8 . 1 1 3 3 SER CA C 13 58.31 . . . . . . . 3 SER CA . 15589 1
9 . 1 1 3 3 SER N N 15 117.19 . . . . . . . 3 SER N . 15589 1
10 . 1 1 13 13 VAL H H 1 8.13 . . . . . . . 13 VAL H . 15589 1
11 . 1 1 13 13 VAL CA C 13 62.10 . . . . . . . 13 VAL CA . 15589 1
12 . 1 1 13 13 VAL N N 15 120.83 . . . . . . . 13 VAL N . 15589 1
13 . 1 1 20 20 ASP H H 1 8.51 . . . . . . . 20 ASP H . 15589 1
14 . 1 1 20 20 ASP CA C 13 54.32 . . . . . . . 20 ASP CA . 15589 1
15 . 1 1 20 20 ASP N N 15 120.36 . . . . . . . 20 ASP N . 15589 1
16 . 1 1 21 21 VAL H H 1 8.21 . . . . . . . 21 VAL H . 15589 1
17 . 1 1 21 21 VAL CA C 13 62.4 . . . . . . . 21 VAL CA . 15589 1
18 . 1 1 21 21 VAL N N 15 120.84 . . . . . . . 21 VAL N . 15589 1
19 . 1 1 22 22 ALA H H 1 8.49 . . . . . . . 22 ALA H . 15589 1
20 . 1 1 22 22 ALA CA C 13 52.97 . . . . . . . 22 ALA CA . 15589 1
21 . 1 1 22 22 ALA N N 15 126.92 . . . . . . . 22 ALA N . 15589 1
22 . 1 1 23 23 GLY H H 1 8.46 . . . . . . . 23 GLY H . 15589 1
23 . 1 1 23 23 GLY CA C 13 45.44 . . . . . . . 23 GLY CA . 15589 1
24 . 1 1 23 23 GLY N N 15 108.01 . . . . . . . 23 GLY N . 15589 1
25 . 1 1 24 24 HIS H H 1 8.49 . . . . . . . 24 HIS H . 15589 1
26 . 1 1 24 24 HIS CA C 13 55.59 . . . . . . . 24 HIS CA . 15589 1
27 . 1 1 24 24 HIS N N 15 118.05 . . . . . . . 24 HIS N . 15589 1
28 . 1 1 25 25 GLY H H 1 8.75 . . . . . . . 25 GLY H . 15589 1
29 . 1 1 25 25 GLY CA C 13 45.66 . . . . . . . 25 GLY CA . 15589 1
30 . 1 1 25 25 GLY N N 15 110.14 . . . . . . . 25 GLY N . 15589 1
31 . 1 1 26 26 GLN H H 1 8.49 . . . . . . . 26 GLN H . 15589 1
32 . 1 1 26 26 GLN CA C 13 56.13 . . . . . . . 26 GLN CA . 15589 1
33 . 1 1 26 26 GLN N N 15 120.00 . . . . . . . 26 GLN N . 15589 1
34 . 1 1 35 35 SER H H 1 8.32 . . . . . . . 35 SER H . 15589 1
35 . 1 1 35 35 SER CA C 13 58.51 . . . . . . . 35 SER CA . 15589 1
36 . 1 1 35 35 SER N N 15 116.94 . . . . . . . 35 SER N . 15589 1
37 . 1 1 38 38 GLU H H 1 9.06 . . . . . . . 38 GLU H . 15589 1
38 . 1 1 38 38 GLU CA C 13 56.90 . . . . . . . 38 GLU CA . 15589 1
39 . 1 1 38 38 GLU N N 15 121.81 . . . . . . . 38 GLU N . 15589 1
40 . 1 1 39 39 THR H H 1 8.37 . . . . . . . 39 THR H . 15589 1
41 . 1 1 39 39 THR CA C 13 62.10 . . . . . . . 39 THR CA . 15589 1
42 . 1 1 39 39 THR N N 15 116.30 . . . . . . . 39 THR N . 15589 1
43 . 1 1 42 42 LYS H H 1 7.96 . . . . . . . 42 LYS H . 15589 1
44 . 1 1 42 42 LYS CA C 13 57.07 . . . . . . . 42 LYS CA . 15589 1
45 . 1 1 42 42 LYS N N 15 119.58 . . . . . . . 42 LYS N . 15589 1
46 . 1 1 44 44 ASP H H 1 8.48 . . . . . . . 44 ASP H . 15589 1
47 . 1 1 44 44 ASP CA C 13 54.55 . . . . . . . 44 ASP CA . 15589 1
48 . 1 1 44 44 ASP N N 15 122.10 . . . . . . . 44 ASP N . 15589 1
49 . 1 1 46 46 PHE H H 1 8.27 . . . . . . . 46 PHE H . 15589 1
50 . 1 1 46 46 PHE CA C 13 58.09 . . . . . . . 46 PHE CA . 15589 1
51 . 1 1 46 46 PHE N N 15 119.00 . . . . . . . 46 PHE N . 15589 1
52 . 1 1 47 47 LYS H H 1 7.89 . . . . . . . 47 LYS H . 15589 1
53 . 1 1 47 47 LYS CA C 13 57.07 . . . . . . . 47 LYS CA . 15589 1
54 . 1 1 47 47 LYS N N 15 121.22 . . . . . . . 47 LYS N . 15589 1
55 . 1 1 48 48 HIS H H 1 8.51 . . . . . . . 48 HIS H . 15589 1
56 . 1 1 48 48 HIS CA C 13 55.97 . . . . . . . 48 HIS CA . 15589 1
57 . 1 1 48 48 HIS N N 15 119.73 . . . . . . . 48 HIS N . 15589 1
58 . 1 1 49 49 LEU H H 1 8.35 . . . . . . . 49 LEU H . 15589 1
59 . 1 1 49 49 LEU CA C 13 55.37 . . . . . . . 49 LEU CA . 15589 1
60 . 1 1 49 49 LEU N N 15 124.40 . . . . . . . 49 LEU N . 15589 1
61 . 1 1 51 51 THR H H 1 8.58 . . . . . . . 51 THR H . 15589 1
62 . 1 1 51 51 THR CA C 13 61.82 . . . . . . . 51 THR CA . 15589 1
63 . 1 1 51 51 THR N N 15 114.56 . . . . . . . 51 THR N . 15589 1
64 . 1 1 52 52 GLU H H 1 8.83 . . . . . . . 52 GLU H . 15589 1
65 . 1 1 52 52 GLU CA C 13 59.30 . . . . . . . 52 GLU CA . 15589 1
66 . 1 1 52 52 GLU N N 15 122.08 . . . . . . . 52 GLU N . 15589 1
67 . 1 1 53 53 ALA H H 1 8.10 . . . . . . . 53 ALA H . 15589 1
68 . 1 1 53 53 ALA CA C 13 54.30 . . . . . . . 53 ALA CA . 15589 1
69 . 1 1 53 53 ALA N N 15 122.10 . . . . . . . 53 ALA N . 15589 1
70 . 1 1 54 54 GLU H H 1 8.10 . . . . . . . 54 GLU H . 15589 1
71 . 1 1 54 54 GLU CA C 13 58.40 . . . . . . . 54 GLU CA . 15589 1
72 . 1 1 54 54 GLU N N 15 120.06 . . . . . . . 54 GLU N . 15589 1
73 . 1 1 55 55 MET H H 1 8.49 . . . . . . . 55 MET H . 15589 1
74 . 1 1 55 55 MET CA C 13 57.32 . . . . . . . 55 MET CA . 15589 1
75 . 1 1 55 55 MET N N 15 120.98 . . . . . . . 55 MET N . 15589 1
76 . 1 1 56 56 LYS H H 1 8.28 . . . . . . . 56 LYS H . 15589 1
77 . 1 1 56 56 LYS CA C 13 58.32 . . . . . . . 56 LYS CA . 15589 1
78 . 1 1 56 56 LYS N N 15 121.56 . . . . . . . 56 LYS N . 15589 1
79 . 1 1 57 57 ALA H H 1 8.10 . . . . . . . 57 ALA H . 15589 1
80 . 1 1 57 57 ALA CA C 13 54.18 . . . . . . . 57 ALA CA . 15589 1
81 . 1 1 57 57 ALA N N 15 122.10 . . . . . . . 57 ALA N . 15589 1
82 . 1 1 58 58 SER H H 1 8.10 . . . . . . . 58 SER H . 15589 1
83 . 1 1 58 58 SER CA C 13 60.49 . . . . . . . 58 SER CA . 15589 1
84 . 1 1 58 58 SER N N 15 114.06 . . . . . . . 58 SER N . 15589 1
85 . 1 1 59 59 GLU H H 1 8.25 . . . . . . . 59 GLU H . 15589 1
86 . 1 1 59 59 GLU CA C 13 58.14 . . . . . . . 59 GLU CA . 15589 1
87 . 1 1 59 59 GLU N N 15 123.14 . . . . . . . 59 GLU N . 15589 1
88 . 1 1 60 60 ASP H H 1 8.52 . . . . . . . 60 ASP H . 15589 1
89 . 1 1 60 60 ASP CA C 13 56.59 . . . . . . . 60 ASP CA . 15589 1
90 . 1 1 60 60 ASP N N 15 122.78 . . . . . . . 60 ASP N . 15589 1
91 . 1 1 61 61 LEU H H 1 7.96 . . . . . . . 61 LEU H . 15589 1
92 . 1 1 61 61 LEU CA C 13 56.72 . . . . . . . 61 LEU CA . 15589 1
93 . 1 1 61 61 LEU N N 15 121.29 . . . . . . . 61 LEU N . 15589 1
94 . 1 1 62 62 LYS H H 1 7.89 . . . . . . . 62 LYS H . 15589 1
95 . 1 1 62 62 LYS CA C 13 57.62 . . . . . . . 62 LYS CA . 15589 1
96 . 1 1 62 62 LYS N N 15 119.39 . . . . . . . 62 LYS N . 15589 1
97 . 1 1 63 63 LYS CA C 13 57.13 . . . . . . . 63 LYS CA . 15589 1
98 . 1 1 64 64 HIS H H 1 8.33 . . . . . . . 64 HIS H . 15589 1
99 . 1 1 64 64 HIS CA C 13 55.77 . . . . . . . 64 HIS CA . 15589 1
100 . 1 1 64 64 HIS N N 15 118.22 . . . . . . . 64 HIS N . 15589 1
101 . 1 1 65 65 GLY H H 1 8.44 . . . . . . . 65 GLY H . 15589 1
102 . 1 1 65 65 GLY CA C 13 45.41 . . . . . . . 65 GLY CA . 15589 1
103 . 1 1 65 65 GLY N N 15 109.80 . . . . . . . 65 GLY N . 15589 1
104 . 1 1 66 66 VAL H H 1 8.19 . . . . . . . 66 VAL H . 15589 1
105 . 1 1 66 66 VAL CA C 13 62.33 . . . . . . . 66 VAL CA . 15589 1
106 . 1 1 66 66 VAL N N 15 119.82 . . . . . . . 66 VAL N . 15589 1
107 . 1 1 67 67 THR H H 1 8.50 . . . . . . . 67 THR H . 15589 1
108 . 1 1 67 67 THR CA C 13 62.30 . . . . . . . 67 THR CA . 15589 1
109 . 1 1 67 67 THR N N 15 120.21 . . . . . . . 67 THR N . 15589 1
110 . 1 1 68 68 VAL H H 1 8.48 . . . . . . . 68 VAL H . 15589 1
111 . 1 1 68 68 VAL CA C 13 62.36 . . . . . . . 68 VAL CA . 15589 1
112 . 1 1 68 68 VAL N N 15 124.82 . . . . . . . 68 VAL N . 15589 1
113 . 1 1 69 69 LEU H H 1 8.55 . . . . . . . 69 LEU H . 15589 1
114 . 1 1 69 69 LEU CA C 13 55.12 . . . . . . . 69 LEU CA . 15589 1
115 . 1 1 69 69 LEU N N 15 124.82 . . . . . . . 69 LEU N . 15589 1
116 . 1 1 70 70 THR H H 1 8.27 . . . . . . . 70 THR H . 15589 1
117 . 1 1 70 70 THR CA C 13 61.79 . . . . . . . 70 THR CA . 15589 1
118 . 1 1 70 70 THR N N 15 115.68 . . . . . . . 70 THR N . 15589 1
119 . 1 1 71 71 ALA H H 1 8.52 . . . . . . . 71 ALA H . 15589 1
120 . 1 1 71 71 ALA CA C 13 52.71 . . . . . . . 71 ALA CA . 15589 1
121 . 1 1 71 71 ALA N N 15 124.82 . . . . . . . 71 ALA N . 15589 1
122 . 1 1 72 72 LEU H H 1 8.27 . . . . . . . 72 LEU H . 15589 1
123 . 1 1 72 72 LEU CA C 13 55.48 . . . . . . . 72 LEU CA . 15589 1
124 . 1 1 72 72 LEU N N 15 115.68 . . . . . . . 72 LEU N . 15589 1
125 . 1 1 73 73 GLY H H 1 8.53 . . . . . . . 73 GLY H . 15589 1
126 . 1 1 73 73 GLY CA C 13 45.24 . . . . . . . 73 GLY CA . 15589 1
127 . 1 1 73 73 GLY N N 15 109.80 . . . . . . . 73 GLY N . 15589 1
128 . 1 1 74 74 ALA H H 1 8.10 . . . . . . . 74 ALA H . 15589 1
129 . 1 1 74 74 ALA CA C 13 52.29 . . . . . . . 74 ALA CA . 15589 1
130 . 1 1 74 74 ALA N N 15 123.63 . . . . . . . 74 ALA N . 15589 1
131 . 1 1 75 75 ILE H H 1 8.31 . . . . . . . 75 ILE H . 15589 1
132 . 1 1 75 75 ILE CA C 13 61.00 . . . . . . . 75 ILE CA . 15589 1
133 . 1 1 75 75 ILE N N 15 121.08 . . . . . . . 75 ILE N . 15589 1
134 . 1 1 76 76 LEU H H 1 8.53 . . . . . . . 76 LEU H . 15589 1
135 . 1 1 76 76 LEU CA C 13 55.08 . . . . . . . 76 LEU CA . 15589 1
136 . 1 1 76 76 LEU N N 15 128.39 . . . . . . . 76 LEU N . 15589 1
137 . 1 1 77 77 LYS H H 1 8.04 . . . . . . . 77 LYS H . 15589 1
138 . 1 1 77 77 LYS CA C 13 57.61 . . . . . . . 77 LYS CA . 15589 1
139 . 1 1 77 77 LYS N N 15 128.10 . . . . . . . 77 LYS N . 15589 1
stop_
save_