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 50600
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'reference peptide containing Asp-Pro at a pH value of 2.3'
_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 $chem_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 .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
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_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-13C HSQC' . . . 50600 1
3 '2D 1H-1H COSY' . . . 50600 1
5 '2D 1H-1H TOCSY' . . . 50600 1
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_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 . . 50600 1
2 $software_2 . . 50600 1
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_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 ACE H H 1 2.066 0.005 . 1 . . . . . 1 ACE H . 50600 1
2 . 1 . 1 1 1 ACE CH3 C 13 24.464 0.100 . 1 . . . . . 1 ACE CH3 . 50600 1
3 . 1 . 1 1 1 ACE C C 13 177.529 0.100 . 1 . . . . . 1 ACE C . 50600 1
4 . 1 . 1 2 2 GLY HA2 H 1 3.953 0.005 . 1 . . . . . 2 GLY HA . 50600 1
5 . 1 . 1 2 2 GLY HA3 H 1 3.953 0.005 . 1 . . . . . 2 GLY HA . 50600 1
6 . 1 . 1 2 2 GLY C C 13 174.964 0.100 . 1 . . . . . 2 GLY C . 50600 1
7 . 1 . 1 2 2 GLY CA C 13 45.303 0.100 . 5 . . . . . 2 GLY CA . 50600 1
8 . 1 . 1 3 3 GLY HA2 H 1 3.960 0.005 . 1 . . . . . 3 GLY HA . 50600 1
9 . 1 . 1 3 3 GLY HA3 H 1 3.960 0.005 . 1 . . . . . 3 GLY HA . 50600 1
10 . 1 . 1 3 3 GLY C C 13 173.685 0.100 . 1 . . . . . 3 GLY C . 50600 1
11 . 1 . 1 3 3 GLY CA C 13 44.916 0.100 . 5 . . . . . 3 GLY CA . 50600 1
12 . 1 . 1 4 4 ASP HA H 1 5.004 0.005 . 1 . . . . . 4 ASP HA . 50600 1
13 . 1 . 1 4 4 ASP HB2 H 1 2.940 0.005 . 2 . . . . . 4 ASP HB2 . 50600 1
14 . 1 . 1 4 4 ASP HB3 H 1 2.759 0.005 . 2 . . . . . 4 ASP HB3 . 50600 1
15 . 1 . 1 4 4 ASP C C 13 173.145 0.100 . 1 . . . . . 4 ASP C . 50600 1
16 . 1 . 1 4 4 ASP CA C 13 51.156 0.100 . 1 . . . . . 4 ASP CA . 50600 1
17 . 1 . 1 4 4 ASP CB C 13 37.966 0.101 . 1 . . . . . 4 ASP CB . 50600 1
18 . 1 . 1 4 4 ASP CG C 13 177.012 0.100 . 1 . . . . . 4 ASP CG . 50600 1
19 . 1 . 1 5 5 PRO HA H 1 4.431 0.005 . 1 . . . . . 5 PRO HA . 50600 1
20 . 1 . 1 5 5 PRO HB2 H 1 2.290 0.005 . 2 . . . . . 5 PRO HB2 . 50600 1
21 . 1 . 1 5 5 PRO HB3 H 1 2.000 0.005 . 2 . . . . . 5 PRO HB3 . 50600 1
22 . 1 . 1 5 5 PRO HG2 H 1 2.070 0.005 . 2 . . . . . 5 PRO HG2 . 50600 1
23 . 1 . 1 5 5 PRO HG3 H 1 2.022 0.005 . 2 . . . . . 5 PRO HG3 . 50600 1
24 . 1 . 1 5 5 PRO HD2 H 1 3.773 0.005 . 2 . . . . . 5 PRO HD . 50600 1
25 . 1 . 1 5 5 PRO HD3 H 1 3.740 0.005 . 2 . . . . . 5 PRO HD . 50600 1
26 . 1 . 1 5 5 PRO C C 13 177.529 0.100 . 1 . . . . . 5 PRO C . 50600 1
27 . 1 . 1 5 5 PRO CA C 13 63.886 0.100 . 1 . . . . . 5 PRO CA . 50600 1
28 . 1 . 1 5 5 PRO CB C 13 32.035 0.100 . 1 . . . . . 5 PRO CB . 50600 1
29 . 1 . 1 5 5 PRO CG C 13 27.421 0.100 . 1 . . . . . 5 PRO CG . 50600 1
30 . 1 . 1 5 5 PRO CD C 13 50.714 0.100 . 1 . . . . . 5 PRO CD . 50600 1
31 . 1 . 1 6 6 GLY HA2 H 1 3.998 0.005 . 1 . . . . . 6 GLY HA . 50600 1
32 . 1 . 1 6 6 GLY HA3 H 1 3.998 0.005 . 1 . . . . . 6 GLY HA . 50600 1
33 . 1 . 1 6 6 GLY C C 13 174.593 0.100 . 1 . . . . . 6 GLY C . 50600 1
34 . 1 . 1 6 6 GLY CA C 13 45.255 0.100 . 1 . . . . . 6 GLY CA . 50600 1
35 . 1 . 1 7 7 GLY HA2 H 1 3.935 0.005 . 1 . . . . . 7 GLY HA . 50600 1
36 . 1 . 1 7 7 GLY HA3 H 1 3.935 0.005 . 1 . . . . . 7 GLY HA . 50600 1
37 . 1 . 1 7 7 GLY C C 13 176.724 0.100 . 1 . . . . . 7 GLY C . 50600 1
38 . 1 . 1 7 7 GLY CA C 13 44.823 0.100 . 1 . . . . . 7 GLY CA . 50600 1
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_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 7 50600 1
1 11 50600 1
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