Content for NMR-STAR saveframe, "assigned_chem_shift_list_pH_2_3"
save_assigned_chem_shift_list_pH_2_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_2_3
_Assigned_chem_shift_list.Entry_ID 28130
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 $chemical_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
;
-We used the atom nomenclature of tryptophan.
-Due to the stereocenter of Oia, 2 spinsystems are seen.
;
_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' . . . 28130 1
2 '2D 1H-1H TOCSY' . . . 28130 1
3 '2D 1H-1H COSY' . . . 28130 1
4 '2D 1H-13C HMBC' . . . 28130 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 ACE H1 H 1 2.068 0.005 . 1 . . . . . 1 ACE H1 . 28130 1
2 . 1 . 1 1 1 ACE H2 H 1 2.068 0.005 . 1 . . . . . 1 ACE H2 . 28130 1
3 . 1 . 1 1 1 ACE H3 H 1 2.068 0.005 . 1 . . . . . 1 ACE H3 . 28130 1
4 . 1 . 1 1 1 ACE CH3 C 13 24.486 0.100 . 1 . . . . . 1 ACE CH3 . 28130 1
5 . 1 . 1 2 2 GLY HA2 H 1 4.048 0.005 . 5 . . . . . 2 GLY HA . 28130 1
6 . 1 . 1 2 2 GLY HA3 H 1 4.048 0.005 . 5 . . . . . 2 GLY HA . 28130 1
7 . 1 . 1 2 2 GLY CA C 13 45.164 0.100 . 5 . . . . . 2 GLY CA . 28130 1
8 . 1 . 1 3 3 GLY HA2 H 1 4.002 0.005 . 5 . . . . . 3 GLY HA . 28130 1
9 . 1 . 1 3 3 GLY HA3 H 1 4.002 0.005 . 5 . . . . . 3 GLY HA . 28130 1
10 . 1 . 1 3 3 GLY CA C 13 44.832 0.100 . 5 . . . . . 3 GLY CA . 28130 1
11 . 1 . 1 4 4 OIA HA H 1 4.632 0.005 . 1 . . . . . 4 OIA HA . 28130 1
12 . 1 . 1 4 4 OIA HB2 H 1 2.472 0.005 . 2 . . . . . 4 OIA HB2 . 28130 1
13 . 1 . 1 4 4 OIA HB3 H 1 2.438 0.005 . 2 . . . . . 4 OIA HB3 . 28130 1
14 . 1 . 1 4 4 OIA HG H 1 3.746 0.005 . 1 . . . . . 4 OIA HG . 28130 1
15 . 1 . 1 4 4 OIA HE3 H 1 7.344 0.005 . 1 . . . . . 4 OIA HE3 . 28130 1
16 . 1 . 1 4 4 OIA HZ2 H 1 7.021 0.005 . 1 . . . . . 4 OIA HZ2 . 28130 1
17 . 1 . 1 4 4 OIA HZ3 H 1 7.157 0.005 . 1 . . . . . 4 OIA HZ3 . 28130 1
18 . 1 . 1 4 4 OIA HH2 H 1 7.316 0.005 . 1 . . . . . 4 OIA HH2 . 28130 1
19 . 1 . 1 4 4 OIA C C 13 176.200 0.100 . 1 . . . . . 4 OIA C . 28130 1
20 . 1 . 1 4 4 OIA CA C 13 53.906 0.100 . 1 . . . . . 4 OIA CA . 28130 1
21 . 1 . 1 4 4 OIA CB C 13 33.407 0.006 . 1 . . . . . 4 OIA CB . 28130 1
22 . 1 . 1 4 4 OIA CD1 C 13 184.100 0.100 . 1 . . . . . 4 OIA CD1 . 28130 1
23 . 1 . 1 4 4 OIA CD2 C 13 131.500 0.100 . 1 . . . . . 4 OIA CD2 . 28130 1
24 . 1 . 1 4 4 OIA CE2 C 13 144.200 0.100 . 1 . . . . . 4 OIA CE2 . 28130 1
25 . 1 . 1 4 4 OIA CE3 C 13 127.017 0.100 . 1 . . . . . 4 OIA CE3 . 28130 1
26 . 1 . 1 4 4 OIA CZ2 C 13 113.401 0.100 . 1 . . . . . 4 OIA CZ2 . 28130 1
27 . 1 . 1 4 4 OIA CZ3 C 13 125.639 0.100 . 1 . . . . . 4 OIA CZ3 . 28130 1
28 . 1 . 1 4 4 OIA CH2 C 13 131.239 0.100 . 1 . . . . . 4 OIA CH2 . 28130 1
29 . 1 . 1 5 5 GLY HA2 H 1 3.955 0.005 . 5 . . . . . 5 GLY HA . 28130 1
30 . 1 . 1 5 5 GLY HA3 H 1 3.955 0.005 . 5 . . . . . 5 GLY HA . 28130 1
31 . 1 . 1 5 5 GLY CA C 13 45.318 0.100 . 5 . . . . . 5 GLY CA . 28130 1
32 . 1 . 1 6 6 GLY HA2 H 1 3.919 0.005 . 1 . . . . . 6 GLY HA . 28130 1
33 . 1 . 1 6 6 GLY HA3 H 1 3.919 0.005 . 1 . . . . . 6 GLY HA . 28130 1
34 . 1 . 1 6 6 GLY CA C 13 44.794 0.100 . 5 . . . . . 6 GLY CA . 28130 1
stop_
save_