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 50601
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'reference peptide containing isoAspartate at a pH value of 2.3 under denaturing conditions'
_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 .
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-13C HSQC' . . . 50601 1
2 '2D 1H-13C HMBC' . . . 50601 1
3 '2D 1H-1H TOCSY' . . . 50601 1
4 '2D 1H-1H COSY' . . . 50601 1
9 '2D 1H-15N HSQC' . . . 50601 1
10 '2D 1H-1H ROESY' . . . 50601 1
11 '2D 1H-13C HMBC selective for CO' . . . 50601 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 . . 50601 1
2 $software_2 . . 50601 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 2.068 0.005 . 1 . . . . . 1 ACE H . 50601 1
2 . 1 . 1 1 1 ACE CH3 C 13 24.478 0.100 . 1 . . . . . 1 ACE CH3 . 50601 1
3 . 1 . 1 1 1 ACE C C 13 177.586 0.100 . 1 . . . . . 1 ACE C . 50601 1
4 . 1 . 1 2 2 GLY H H 1 8.254 0.005 . 1 . . . . . 2 GLY H . 50601 1
5 . 1 . 1 2 2 GLY HA2 H 1 3.969 0.005 . 1 . . . . . 2 GLY HA . 50601 1
6 . 1 . 1 2 2 GLY HA3 H 1 3.969 0.005 . 1 . . . . . 2 GLY HA . 50601 1
7 . 1 . 1 2 2 GLY C C 13 175.000 0.100 . 1 . . . . . 2 GLY C . 50601 1
8 . 1 . 1 2 2 GLY CA C 13 45.394 0.100 . 5 . . . . . 2 GLY CA . 50601 1
9 . 1 . 1 2 2 GLY N N 15 114.110 0.100 . 1 . . . . . 2 GLY N . 50601 1
10 . 1 . 1 3 3 GLY H H 1 8.345 0.005 . 1 . . . . . 3 GLY H . 50601 1
11 . 1 . 1 3 3 GLY HA2 H 1 3.988 0.005 . 1 . . . . . 3 GLY HA . 50601 1
12 . 1 . 1 3 3 GLY HA3 H 1 3.988 0.005 . 1 . . . . . 3 GLY HA . 50601 1
13 . 1 . 1 3 3 GLY C C 13 173.809 0.100 . 1 . . . . . 3 GLY C . 50601 1
14 . 1 . 1 3 3 GLY CA C 13 44.968 0.100 . 5 . . . . . 3 GLY CA . 50601 1
15 . 1 . 1 3 3 GLY N N 15 108.503 0.100 . 1 . . . . . 3 GLY N . 50601 1
16 . 1 . 1 4 4 IAS H H 1 8.351 0.005 . 1 . . . . . 4 IAS H . 50601 1
17 . 1 . 1 4 4 IAS HA H 1 4.812 0.005 . 1 . . . . . 4 IAS HA . 50601 1
18 . 1 . 1 4 4 IAS HB2 H 1 2.931 0.005 . 1 . . . . . 4 IAS HB . 50601 1
19 . 1 . 1 4 4 IAS HB3 H 1 2.931 0.005 . 1 . . . . . 4 IAS HB . 50601 1
20 . 1 . 1 4 4 IAS C C 13 177.000 0.100 . 1 . . . . . 4 IAS C . 50601 1
21 . 1 . 1 4 4 IAS CA C 13 52.250 0.100 . 1 . . . . . 4 IAS CA . 50601 1
22 . 1 . 1 4 4 IAS CB C 13 39.428 0.100 . 1 . . . . . 4 IAS CB . 50601 1
23 . 1 . 1 4 4 IAS CG C 13 175.510 0.100 . 1 . . . . . 4 IAS CG . 50601 1
24 . 1 . 1 4 4 IAS N N 15 119.335 0.100 . 1 . . . . . 4 IAS N . 50601 1
25 . 1 . 1 5 5 GLY H H 1 8.416 0.005 . 1 . . . . . 5 GLY H . 50601 1
26 . 1 . 1 5 5 GLY HA2 H 1 3.983 0.005 . 1 . . . . . 5 GLY HA . 50601 1
27 . 1 . 1 5 5 GLY HA3 H 1 3.983 0.005 . 1 . . . . . 5 GLY HA . 50601 1
28 . 1 . 1 5 5 GLY C C 13 174.822 0.100 . 1 . . . . . 5 GLY C . 50601 1
29 . 1 . 1 5 5 GLY CA C 13 44.997 0.100 . 5 . . . . . 5 GLY CA . 50601 1
30 . 1 . 1 5 5 GLY N N 15 114.041 0.100 . 1 . . . . . 5 GLY N . 50601 1
31 . 1 . 1 6 6 GLY H H 1 8.327 0.005 . 1 . . . . . 6 GLY H . 50601 1
32 . 1 . 1 6 6 GLY HA2 H 1 3.945 0.005 . 1 . . . . . 6 GLY HA . 50601 1
33 . 1 . 1 6 6 GLY HA3 H 1 3.945 0.005 . 1 . . . . . 6 GLY HA . 50601 1
34 . 1 . 1 6 6 GLY C C 13 176.910 0.100 . 1 . . . . . 6 GLY C . 50601 1
35 . 1 . 1 6 6 GLY CA C 13 44.801 0.100 . 1 . . . . . 6 GLY CA . 50601 1
36 . 1 . 1 6 6 GLY N N 15 109.580 0.100 . 1 . . . . . 6 GLY N . 50601 1
37 . 1 . 1 7 7 NH2 HN1 H 1 7.513 0.100 . 2 . . . . . 6 Gly HN1 . 50601 1
38 . 1 . 1 7 7 NH2 HN2 H 1 7.127 0.100 . 2 . . . . . 6 Gly HN2 . 50601 1
39 . 1 . 1 7 7 NH2 N N 15 107.020 0.100 . 1 . . . . . 6 Gly N . 50601 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 8 50601 1
1 14 50601 1
1 29 50601 1
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