Content for NMR-STAR saveframe, "shift_set_2"
save_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_2
_Assigned_chem_shift_list.Entry_ID 4471
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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
;
The ambiguity code for geminal methylene and methyl protons has been set
to 1 for stereospecific assignments and to 2 for non-stereospecific
assignments. The ambiguity code 9 denotes tentative assignments.
;
_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 . 4471 2
. . 2 $sample_2 . 4471 2
. . 3 $sample_3 . 4471 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 CHA C 13 97.0 0.1 . 1 . . . . . . . . 4471 2
2 . 2 2 1 1 HEM HHA H 1 9.53 0.01 . 1 . . . . . . . . 4471 2
3 . 2 2 1 1 HEM CHB C 13 99.4 0.1 . 1 . . . . . . . . 4471 2
4 . 2 2 1 1 HEM HHB H 1 9.04 0.01 . 1 . . . . . . . . 4471 2
5 . 2 2 1 1 HEM CHC C 13 98.9 0.1 . 1 . . . . . . . . 4471 2
6 . 2 2 1 1 HEM HHC H 1 8.96 0.01 . 1 . . . . . . . . 4471 2
7 . 2 2 1 1 HEM CHD C 13 100.2 0.1 . 1 . . . . . . . . 4471 2
8 . 2 2 1 1 HEM HHD H 1 9.73 0.01 . 1 . . . . . . . . 4471 2
9 . 2 2 1 1 HEM CAA C 13 24.6 0.1 . 1 . . . . . . . . 4471 2
10 . 2 2 1 1 HEM HAA1 H 1 4.32 0.01 . 1 . . . . . . . . 4471 2
11 . 2 2 1 1 HEM HAA2 H 1 3.97 0.01 . 1 . . . . . . . . 4471 2
12 . 2 2 1 1 HEM CBA C 13 24.7 0.1 . 1 . . . . . . . . 4471 2
13 . 2 2 1 1 HEM HBA1 H 1 2.83 0.01 . 1 . . . . . . . . 4471 2
14 . 2 2 1 1 HEM HBA2 H 1 2.67 0.01 . 1 . . . . . . . . 4471 2
15 . 2 2 1 1 HEM CAB C 13 34.9 0.1 . 1 . . . . . . . . 4471 2
16 . 2 2 1 1 HEM HAB H 1 4.77 0.01 . 1 . . . . . . . . 4471 2
17 . 2 2 1 1 HEM CAC C 13 38.6 0.1 . 1 . . . . . . . . 4471 2
18 . 2 2 1 1 HEM HAC H 1 6.40 0.01 . 1 . . . . . . . . 4471 2
19 . 2 2 1 1 HEM CAD C 13 25.5 0.1 . 1 . . . . . . . . 4471 2
20 . 2 2 1 1 HEM HAD1 H 1 4.48 0.01 . 1 . . . . . . . . 4471 2
21 . 2 2 1 1 HEM HAD2 H 1 4.26 0.01 . 1 . . . . . . . . 4471 2
22 . 2 2 1 1 HEM CBD C 13 25.8 0.1 . 1 . . . . . . . . 4471 2
23 . 2 2 1 1 HEM HBD1 H 1 3.26 0.01 . 2 . . . . . . . . 4471 2
24 . 2 2 1 1 HEM HBD2 H 1 2.61 0.01 . 2 . . . . . . . . 4471 2
25 . 2 2 1 1 HEM CMA C 13 12.4 0.1 . 1 . . . . . . . . 4471 2
26 . 2 2 1 1 HEM CMB C 13 16.1 0.1 . 1 . . . . . . . . 4471 2
27 . 2 2 1 1 HEM CBB C 13 24.9 0.1 . 1 . . . . . . . . 4471 2
28 . 2 2 1 1 HEM CMC C 13 15.0 0.1 . 1 . . . . . . . . 4471 2
29 . 2 2 1 1 HEM CBC C 13 23.0 0.1 . 1 . . . . . . . . 4471 2
30 . 2 2 1 1 HEM CMD C 13 14.6 0.1 . 1 . . . . . . . . 4471 2
31 . 2 2 1 1 HEM HMA H 1 2.10 0.01 . 1 . . . . . . . . 4471 2
32 . 2 2 1 1 HEM HMB H 1 3.41 0.01 . 1 . . . . . . . . 4471 2
33 . 2 2 1 1 HEM HBB H 1 1.63 0.01 . 1 . . . . . . . . 4471 2
34 . 2 2 1 1 HEM HMC H 1 3.85 0.01 . 1 . . . . . . . . 4471 2
35 . 2 2 1 1 HEM HBC H 1 2.53 0.01 . 1 . . . . . . . . 4471 2
36 . 2 2 1 1 HEM HMD H 1 3.57 0.01 . 1 . . . . . . . . 4471 2
stop_
save_