Content for NMR-STAR saveframe, "assigned_chemical_shifts_1"
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 50615
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name DDD_1H_298K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 5
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.02
_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 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_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-1H TOCSY' . . . 50615 1
2 '2D 1H-1H NOESY' . . . 50615 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 . . 50615 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 DC H1' H 1 5.75 0.02 . 1 . . . . . 1 DC H1' . 50615 1
2 . 1 . 1 1 1 DC H2' H 1 1.96 0.02 . . . . . . . 1 DC H2' . 50615 1
3 . 1 . 1 1 1 DC H2'' H 1 2.39 0.02 . . . . . . . 1 DC H2'' . 50615 1
4 . 1 . 1 1 1 DC H3' H 1 4.70 0.02 . 1 . . . . . 1 DC H3' . 50615 1
5 . 1 . 1 1 1 DC H4' H 1 4.06 0.02 . 1 . . . . . 1 DC H4' . 50615 1
6 . 1 . 1 1 1 DC H5 H 1 5.90 0.02 . 1 . . . . . 1 DC H5 . 50615 1
7 . 1 . 1 1 1 DC H6 H 1 7.62 0.02 . 1 . . . . . 1 DC H6 . 50615 1
8 . 1 . 1 2 2 DG H1' H 1 5.86 0.02 . 1 . . . . . 2 DG H1' . 50615 1
9 . 1 . 1 2 2 DG H2' H 1 2.61 0.02 . . . . . . . 2 DG H2' . 50615 1
10 . 1 . 1 2 2 DG H2'' H 1 2.68 0.02 . . . . . . . 2 DG H2'' . 50615 1
11 . 1 . 1 2 2 DG H3' H 1 4.98 0.02 . 1 . . . . . 2 DG H3' . 50615 1
12 . 1 . 1 2 2 DG H4' H 1 4.33 0.02 . 1 . . . . . 2 DG H4' . 50615 1
13 . 1 . 1 2 2 DG H8 H 1 7.94 0.02 . 1 . . . . . 2 DG H8 . 50615 1
14 . 1 . 1 3 3 DC H1' H 1 5.58 0.02 . 1 . . . . . 3 DC H1' . 50615 1
15 . 1 . 1 3 3 DC H2' H 1 1.83 0.02 . . . . . . . 3 DC H2' . 50615 1
16 . 1 . 1 3 3 DC H2'' H 1 2.25 0.02 . . . . . . . 3 DC H2'' . 50615 1
17 . 1 . 1 3 3 DC H3' H 1 4.81 0.02 . 1 . . . . . 3 DC H3' . 50615 1
18 . 1 . 1 3 3 DC H4' H 1 4.12 0.02 . 1 . . . . . 3 DC H4' . 50615 1
19 . 1 . 1 3 3 DC H5 H 1 5.34 0.02 . 1 . . . . . 3 DC H5 . 50615 1
20 . 1 . 1 3 3 DC H6 H 1 7.25 0.02 . 1 . . . . . 3 DC H6 . 50615 1
21 . 1 . 1 4 4 DG H1' H 1 5.43 0.02 . 1 . . . . . 4 DG H1' . 50615 1
22 . 1 . 1 4 4 DG H2' H 1 2.64 0.02 . . . . . . . 4 DG H2' . 50615 1
23 . 1 . 1 4 4 DG H2'' H 1 2.72 0.02 . . . . . . . 4 DG H2'' . 50615 1
24 . 1 . 1 4 4 DG H3' H 1 4.98 0.02 . 1 . . . . . 4 DG H3' . 50615 1
25 . 1 . 1 4 4 DG H4' H 1 4.30 0.02 . 1 . . . . . 4 DG H4' . 50615 1
26 . 1 . 1 4 4 DG H8 H 1 7.83 0.02 . 1 . . . . . 4 DG H8 . 50615 1
27 . 1 . 1 5 5 DA H1' H 1 5.97 0.02 . 1 . . . . . 5 DA H1' . 50615 1
28 . 1 . 1 5 5 DA H2' H 1 2.67 0.02 . . . . . . . 5 DA H2' . 50615 1
29 . 1 . 1 5 5 DA H2'' H 1 2.91 0.02 . . . . . . . 5 DA H2'' . 50615 1
30 . 1 . 1 5 5 DA H3' H 1 5.05 0.02 . 1 . . . . . 5 DA H3' . 50615 1
31 . 1 . 1 5 5 DA H4' H 1 4.44 0.02 . 1 . . . . . 5 DA H4' . 50615 1
32 . 1 . 1 5 5 DA H8 H 1 8.08 0.02 . 1 . . . . . 5 DA H8 . 50615 1
33 . 1 . 1 6 6 DA H1' H 1 6.13 0.02 . 1 . . . . . 6 DA H1' . 50615 1
34 . 1 . 1 6 6 DA H2' H 1 2.54 0.02 . . . . . . . 6 DA H2' . 50615 1
35 . 1 . 1 6 6 DA H2'' H 1 2.90 0.02 . . . . . . . 6 DA H2'' . 50615 1
36 . 1 . 1 6 6 DA H3' H 1 4.99 0.02 . 1 . . . . . 6 DA H3' . 50615 1
37 . 1 . 1 6 6 DA H4' H 1 4.45 0.02 . 1 . . . . . 6 DA H4' . 50615 1
38 . 1 . 1 6 6 DA H8 H 1 8.08 0.02 . 1 . . . . . 6 DA H8 . 50615 1
39 . 1 . 1 7 7 DT H1' H 1 5.88 0.02 . 1 . . . . . 7 DT H1' . 50615 1
40 . 1 . 1 7 7 DT H2' H 1 1.96 0.02 . . . . . . . 7 DT H2' . 50615 1
41 . 1 . 1 7 7 DT H2'' H 1 2.54 0.02 . . . . . . . 7 DT H2'' . 50615 1
42 . 1 . 1 7 7 DT H3' H 1 4.81 0.02 . 1 . . . . . 7 DT H3' . 50615 1
43 . 1 . 1 7 7 DT H4' H 1 4.20 0.02 . 1 . . . . . 7 DT H4' . 50615 1
44 . 1 . 1 7 7 DT H6 H 1 7.09 0.02 . 1 . . . . . 7 DT H6 . 50615 1
45 . 1 . 1 7 7 DT H71 H 1 1.25 0.02 . 1 . . . . . 7 DT H71 . 50615 1
46 . 1 . 1 7 7 DT H72 H 1 1.25 0.02 . 1 . . . . . 7 DT H71 . 50615 1
47 . 1 . 1 7 7 DT H73 H 1 1.25 0.02 . 1 . . . . . 7 DT H71 . 50615 1
48 . 1 . 1 8 8 DT H1' H 1 6.08 0.02 . 1 . . . . . 8 DT H1' . 50615 1
49 . 1 . 1 8 8 DT H2' H 1 2.14 0.02 . . . . . . . 8 DT H2' . 50615 1
50 . 1 . 1 8 8 DT H2'' H 1 2.54 0.02 . . . . . . . 8 DT H2'' . 50615 1
51 . 1 . 1 8 8 DT H3' H 1 4.89 0.02 . 1 . . . . . 8 DT H3' . 50615 1
52 . 1 . 1 8 8 DT H4' H 1 4.20 0.02 . 1 . . . . . 8 DT H4' . 50615 1
53 . 1 . 1 8 8 DT H6 H 1 7.36 0.02 . 1 . . . . . 8 DT H6 . 50615 1
54 . 1 . 1 8 8 DT H71 H 1 1.51 0.02 . 1 . . . . . 8 DT H71 . 50615 1
55 . 1 . 1 8 8 DT H72 H 1 1.51 0.02 . 1 . . . . . 8 DT H71 . 50615 1
56 . 1 . 1 8 8 DT H73 H 1 1.51 0.02 . 1 . . . . . 8 DT H71 . 50615 1
57 . 1 . 1 9 9 DC H1' H 1 5.64 0.02 . 1 . . . . . 9 DC H1' . 50615 1
58 . 1 . 1 9 9 DC H2' H 1 2.04 0.02 . . . . . . . 9 DC H2' . 50615 1
59 . 1 . 1 9 9 DC H2'' H 1 2.39 0.02 . . . . . . . 9 DC H2'' . 50615 1
60 . 1 . 1 9 9 DC H3' H 1 4.86 0.02 . 1 . . . . . 9 DC H3' . 50615 1
61 . 1 . 1 9 9 DC H4' H 1 4.14 0.02 . 1 . . . . . 9 DC H4' . 50615 1
62 . 1 . 1 9 9 DC H5 H 1 7.45 0.02 . 1 . . . . . 9 DC H5 . 50615 1
63 . 1 . 1 9 9 DC H6 H 1 5.60 0.02 . 1 . . . . . 9 DC H6 . 50615 1
64 . 1 . 1 10 10 DG H1' H 1 5.83 0.02 . 1 . . . . . 10 DG H1' . 50615 1
65 . 1 . 1 10 10 DG H2' H 1 2.62 0.02 . . . . . . . 10 DG H2' . 50615 1
66 . 1 . 1 10 10 DG H2'' H 1 2.66 0.02 . . . . . . . 10 DG H2'' . 50615 1
67 . 1 . 1 10 10 DG H3' H 1 4.98 0.02 . 1 . . . . . 10 DG H3' . 50615 1
68 . 1 . 1 10 10 DG H4' H 1 4.35 0.02 . 1 . . . . . 10 DG H4' . 50615 1
69 . 1 . 1 10 10 DG H8 H 1 7.89 0.02 . 1 . . . . . 10 DG H8 . 50615 1
70 . 1 . 1 11 11 DC H1' H 1 5.73 0.02 . 1 . . . . . 11 DC H1' . 50615 1
71 . 1 . 1 11 11 DC H2' H 1 1.88 0.02 . . . . . . . 11 DC H2' . 50615 1
72 . 1 . 1 11 11 DC H2'' H 1 2.31 0.02 . . . . . . . 11 DC H2'' . 50615 1
73 . 1 . 1 11 11 DC H3' H 1 4.81 0.02 . 1 . . . . . 11 DC H3' . 50615 1
74 . 1 . 1 11 11 DC H4' H 1 4.14 0.02 . 1 . . . . . 11 DC H4' . 50615 1
75 . 1 . 1 11 11 DC H5 H 1 5.42 0.02 . 1 . . . . . 11 DC H5 . 50615 1
76 . 1 . 1 11 11 DC H6 H 1 7.31 0.02 . 1 . . . . . 11 DC H6 . 50615 1
77 . 1 . 1 12 12 DG H1' H 1 6.14 0.02 . 1 . . . . . 12 DG H1' . 50615 1
78 . 1 . 1 12 12 DG H2' H 1 2.37 0.02 . . . . . . . 12 DG H2' . 50615 1
79 . 1 . 1 12 12 DG H2'' H 1 2.60 0.02 . . . . . . . 12 DG H2'' . 50615 1
80 . 1 . 1 12 12 DG H3' H 1 4.67 0.02 . 1 . . . . . 12 DG H3' . 50615 1
81 . 1 . 1 12 12 DG H4' H 1 4.16 0.02 . 1 . . . . . 12 DG H4' . 50615 1
82 . 1 . 1 12 12 DG H8 H 1 7.93 0.02 . 1 . . . . . 12 DG H8 . 50615 1
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save_