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 50598
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'reference peptide containing C-term Asp 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' . . . 50598 1
3 '2D 1H-1H COSY' . . . 50598 1
5 '2D 1H-1H TOCSY' . . . 50598 1
7 '2D 1H-15N HSQC' . . . 50598 1
8 '2D 1H-1H ROESY' . . . 50598 1
9 '2D 1H-13C HMBC selective for CO' . . . 50598 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 . . 50598 1
2 $software_2 . . 50598 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 2.075 0.005 . 1 . . . . . 1 ACE H . 50598 1
2 . 1 . 1 1 1 ACE C C 13 177.630 0.100 . 1 . . . . . 1 ACE C . 50598 1
3 . 1 . 1 1 1 ACE CH3 C 13 24.471 0.100 . 1 . . . . . 1 ACE CH3 . 50598 1
4 . 1 . 1 2 2 GLY H H 1 8.250 0.005 . 1 . . . . . 2 GLY H . 50598 1
5 . 1 . 1 2 2 GLY HA2 H 1 3.979 0.005 . 1 . . . . . 2 GLY HA . 50598 1
6 . 1 . 1 2 2 GLY HA3 H 1 3.979 0.005 . 1 . . . . . 2 GLY HA . 50598 1
7 . 1 . 1 2 2 GLY C C 13 175.157 0.100 . 1 . . . . . 2 GLY C . 50598 1
8 . 1 . 1 2 2 GLY CA C 13 45.365 0.100 . 1 . . . . . 2 GLY CA . 50598 1
9 . 1 . 1 2 2 GLY N N 15 114.168 0.100 . 1 . . . . . 2 GLY N . 50598 1
10 . 1 . 1 3 3 GLY H H 1 8.402 0.005 . 1 . . . . . 3 GLY H . 50598 1
11 . 1 . 1 3 3 GLY HA2 H 1 3.999 0.005 . 1 . . . . . 3 GLY HA . 50598 1
12 . 1 . 1 3 3 GLY HA3 H 1 3.999 0.005 . 1 . . . . . 3 GLY HA . 50598 1
13 . 1 . 1 3 3 GLY C C 13 174.729 0.100 . 1 . . . . . 3 GLY C . 50598 1
14 . 1 . 1 3 3 GLY CA C 13 45.183 0.100 . 1 . . . . . 3 GLY CA . 50598 1
15 . 1 . 1 3 3 GLY N N 15 108.802 0.100 . 1 . . . . . 3 GLY N . 50598 1
16 . 1 . 1 4 4 GLY H H 1 8.330 0.005 . 1 . . . . . 4 GLY H . 50598 1
17 . 1 . 1 4 4 GLY HA2 H 1 3.997 0.005 . 1 . . . . . 4 GLY HA . 50598 1
18 . 1 . 1 4 4 GLY HA3 H 1 3.997 0.005 . 1 . . . . . 4 GLY HA . 50598 1
19 . 1 . 1 4 4 GLY C C 13 173.780 0.100 . 1 . . . . . 4 GLY C . 50598 1
20 . 1 . 1 4 4 GLY CA C 13 45.005 0.100 . 1 . . . . . 4 GLY CA . 50598 1
21 . 1 . 1 4 4 GLY N N 15 108.680 0.100 . 1 . . . . . 4 GLY N . 50598 1
22 . 1 . 1 5 5 ASP H H 1 8.349 0.005 . 1 . . . . . 5 ASP H . 50598 1
23 . 1 . 1 5 5 ASP HA H 1 4.791 0.005 . 1 . . . . . 5 ASP HA . 50598 1
24 . 1 . 1 5 5 ASP HB2 H 1 2.969 0.005 . 1 . . . . . 5 ASP HB2 . 50598 1
25 . 1 . 1 5 5 ASP HB3 H 1 2.969 0.005 . 1 . . . . . 5 ASP HB3 . 50598 1
26 . 1 . 1 5 5 ASP C C 13 177.294 0.200 . 1 . . . . . 5 ASP C . 50598 1
27 . 1 . 1 5 5 ASP CA C 13 52.025 0.100 . 1 . . . . . 5 ASP CA . 50598 1
28 . 1 . 1 5 5 ASP CB C 13 38.435 0.100 . 1 . . . . . 5 ASP CB . 50598 1
29 . 1 . 1 5 5 ASP CG C 13 177.511 0.200 . 1 . . . . . 5 ASP CG . 50598 1
30 . 1 . 1 5 5 ASP N N 15 119.328 0.200 . 1 . . . . . 5 ASP N . 50598 1
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