Content for NMR-STAR saveframe, "assigned_chemical_shifts_2"
save_assigned_chemical_shifts_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID 50601
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name 'reference peptide containing isoAspartate at a pH value of 7.4 under denaturing conditions'
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2
_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
5 '2D 1H-13C HSQC' . . . 50601 2
6 '2D 1H-13C HMBC' . . . 50601 2
7 '2D 1H-1H TOCSY' . . . 50601 2
8 '2D 1H-1H COSY' . . . 50601 2
12 '2D 1H-15N HSQC' . . . 50601 2
13 '2D 1H-1H ROESY' . . . 50601 2
14 '2D 1H-13C HMBC selective for CO' . . . 50601 2
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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 2
2 $software_2 . . 50601 2
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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 2.074 0.005 . 1 . . . . . 1 ACE H . 50601 2
2 . 1 . 1 1 1 ACE CH3 C 13 24.477 0.100 . 1 . . . . . 1 ACE CH3 . 50601 2
3 . 1 . 1 1 1 ACE C C 13 177.530 0.100 . 1 . . . . . 1 ACE C . 50601 2
4 . 1 . 1 2 2 GLY H H 1 8.236 0.005 . 1 . . . . . 2 Gly H . 50601 2
5 . 1 . 1 2 2 GLY HA2 H 1 3.975 0.005 . 1 . . . . . 2 Gly HA . 50601 2
6 . 1 . 1 2 2 GLY HA3 H 1 3.975 0.005 . 1 . . . . . 2 Gly HA . 50601 2
7 . 1 . 1 2 2 GLY C C 13 174.930 0.100 . 1 . . . . . 2 Gly C . 50601 2
8 . 1 . 1 2 2 GLY CA C 13 45.320 0.100 . 5 . . . . . 2 Gly CA . 50601 2
9 . 1 . 1 2 2 GLY N N 15 114.031 0.100 . 1 . . . . . 2 Gly N . 50601 2
10 . 1 . 1 3 3 GLY H H 1 8.326 0.005 . 1 . . . . . 3 Gly H . 50601 2
11 . 1 . 1 3 3 GLY HA2 H 1 3.976 0.005 . 1 . . . . . 3 Gly HA . 50601 2
12 . 1 . 1 3 3 GLY HA3 H 1 3.976 0.005 . 1 . . . . . 3 Gly HA . 50601 2
13 . 1 . 1 3 3 GLY C C 13 173.220 0.100 . 1 . . . . . 3 Gly C . 50601 2
14 . 1 . 1 3 3 GLY CA C 13 45.039 0.100 . 5 . . . . . 3 Gly CA . 50601 2
15 . 1 . 1 3 3 GLY N N 15 108.848 0.100 . 1 . . . . . 3 Gly N . 50601 2
16 . 1 . 1 4 4 IAS H H 1 8.076 0.005 . 1 . . . . . 4 IAS H . 50601 2
17 . 1 . 1 4 4 IAS HA H 1 4.550 0.005 . 1 . . . . . 4 IAS HA . 50601 2
18 . 1 . 1 4 4 IAS HB2 H 1 2.828 0.005 . 2 . . . . . 4 IAS HB2 . 50601 2
19 . 1 . 1 4 4 IAS HB3 H 1 2.750 0.005 . 2 . . . . . 4 IAS HB3 . 50601 2
20 . 1 . 1 4 4 IAS C C 13 179.540 0.100 . 1 . . . . . 4 IAS C . 50601 2
21 . 1 . 1 4 4 IAS CA C 13 54.787 0.100 . 1 . . . . . 4 IAS CA . 50601 2
22 . 1 . 1 4 4 IAS CB C 13 40.839 0.100 . 1 . . . . . 4 IAS CB . 50601 2
23 . 1 . 1 4 4 IAS CG C 13 176.530 0.100 . 1 . . . . . 4 IAS CG . 50601 2
24 . 1 . 1 4 4 IAS N N 15 124.220 0.100 . 1 . . . . . 4 IAS N . 50601 2
25 . 1 . 1 5 5 GLY H H 1 8.350 0.005 . 1 . . . . . 5 Gly H . 50601 2
26 . 1 . 1 5 5 GLY HA2 H 1 3.966 0.005 . 1 . . . . . 5 Gly HA . 50601 2
27 . 1 . 1 5 5 GLY HA3 H 1 3.966 0.005 . 1 . . . . . 5 Gly HA . 50601 2
28 . 1 . 1 5 5 GLY C C 13 175.016 0.100 . 1 . . . . . 5 Gly C . 50601 2
29 . 1 . 1 5 5 GLY CA C 13 43.320 0.100 . 5 . . . . . 5 Gly CA . 50601 2
30 . 1 . 1 5 5 GLY N N 15 114.145 0.100 . 1 . . . . . 5 Gly N . 50601 2
31 . 1 . 1 6 6 GLY H H 1 8.416 0.005 . 1 . . . . . 6 Gly H . 50601 2
32 . 1 . 1 6 6 GLY HA2 H 1 3.937 0.005 . 1 . . . . . 6 Gly HA . 50601 2
33 . 1 . 1 6 6 GLY HA3 H 1 3.937 0.005 . 1 . . . . . 6 Gly HA . 50601 2
34 . 1 . 1 6 6 GLY C C 13 176.953 0.100 . 1 . . . . . 6 Gly C . 50601 2
35 . 1 . 1 6 6 GLY CA C 13 44.824 0.100 . 1 . . . . . 6 Gly CA . 50601 2
36 . 1 . 1 6 6 GLY N N 15 109.737 0.100 . 1 . . . . . 6 Gly N . 50601 2
37 . 1 . 1 7 7 NH2 HN1 H 1 7.506 0.100 . 2 . . . . . 6 Gly HN1 . 50601 2
38 . 1 . 1 7 7 NH2 HN2 H 1 7.129 0.100 . 2 . . . . . 6 Gly HN2 . 50601 2
39 . 1 . 1 7 7 NH2 N N 15 106.985 0.100 . 1 . . . . . 6 Gly N . 50601 2
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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 2
1 14 50601 2
1 29 50601 2
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