Content for NMR-STAR saveframe, "shift_set_1"
save_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 5660
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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
;
Ferricytochrome c in 30% acetonitrile and 70% water solution exists
as mixture of atleast four NMR-observable conformers.
For this deposition we described each conformer as a component for a
single sample (i.e., sample 1).
So there are four components representing four conformers of ferricyt c.
Proton chemical shifts of component 1 of sample 1.
M80-ligated ferricytochrome c (III*-form).
;
_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 $sample_1 . 5660 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.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 . 2 2 1 1 HEM HBA1 H 1 1.51 0.02 . 1 . . . . . . . . 5660 2
2 . 2 2 1 1 HEM HBA2 H 1 -0.59 0.02 . 1 . . . . . . . . 5660 2
3 . 2 2 1 1 HEM HAA1 H 1 11.61 0.02 . 1 . . . . . . . . 5660 2
4 . 2 2 1 1 HEM HAA2 H 1 19.14 0.02 . 1 . . . . . . . . 5660 2
5 . 2 2 1 1 HEM HMB1 H 1 7.20 0.02 . 2 . . . . . . . . 5660 2
6 . 2 2 1 1 HEM HBB1 H 1 -2.63 0.02 . 2 . . . . . . . . 5660 2
7 . 2 2 1 1 HEM HBC1 H 1 3.10 0.02 . 2 . . . . . . . . 5660 2
8 . 2 2 1 1 HEM HAC H 1 2.17 0.02 . 1 . . . . . . . . 5660 2
9 . 2 2 1 1 HEM HMC1 H 1 32.44 0.02 . 2 . . . . . . . . 5660 2
10 . 2 2 1 1 HEM HMD1 H 1 9.77 0.02 . 2 . . . . . . . . 5660 2
11 . 2 2 1 1 HEM HAD1 H 1 -1.33 0.02 . 1 . . . . . . . . 5660 2
12 . 2 2 1 1 HEM HAD2 H 1 1.95 0.02 . 1 . . . . . . . . 5660 2
13 . 2 2 1 1 HEM HMA1 H 1 35.74 0.02 . 2 . . . . . . . . 5660 2
14 . 2 2 1 1 HEM HHB H 1 -2.75 0.02 . 1 . . . . . . . . 5660 2
stop_
save_