Content for NMR-STAR saveframe, "assigned_chem_shift_list_pH_7_4"
save_assigned_chem_shift_list_pH_7_4
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4
_Assigned_chem_shift_list.Entry_ID 28126
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Name .
_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 $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 'Methionine sulfoxide, has a chiral center at the sulfur, therefore we see 2 signal sets for MHO4 CA/HA.'
_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
4 '2D 1H-13C HSQC' . . . 28126 3
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 2.069 0.005 . 1 . . . . . 1 ACE H1 . 28126 3
2 . 1 . 1 1 1 ACE H2 H 1 2.069 0.005 . 1 . . . . . 1 ACE H2 . 28126 3
3 . 1 . 1 1 1 ACE H3 H 1 2.069 0.005 . 1 . . . . . 1 ACE H3 . 28126 3
4 . 1 . 1 1 1 ACE CH3 C 13 24.478 0.100 . 1 . . . . . 1 ACE CH3 . 28126 3
5 . 1 . 1 2 2 GLY HA2 H 1 3.967 0.005 . 1 . . . . . 2 GLY HA . 28126 3
6 . 1 . 1 2 2 GLY HA3 H 1 3.967 0.005 . 1 . . . . . 2 GLY HA . 28126 3
7 . 1 . 1 2 2 GLY CA C 13 45.348 0.100 . 1 . . . . . 2 GLY CA . 28126 3
8 . 1 . 1 3 3 GLY HA2 H 1 3.986 0.005 . 1 . . . . . 3 GLY HA . 28126 3
9 . 1 . 1 3 3 GLY HA3 H 1 3.986 0.005 . 1 . . . . . 3 GLY HA . 28126 3
10 . 1 . 1 3 3 GLY CA C 13 45.215 0.100 . 1 . . . . . 3 GLY CA . 28126 3
11 . 1 . 1 4 4 MHO HA H 1 4.520 0.005 . 1 . . . . . 4 MHO HA . 28126 3
12 . 1 . 1 4 4 MHO HB2 H 1 2.282 0.005 . 2 . . . . . 4 MHO HB2 . 28126 3
13 . 1 . 1 4 4 MHO HB3 H 1 2.157 0.005 . 2 . . . . . 4 MHO HB3 . 28126 3
14 . 1 . 1 4 4 MHO HG2 H 1 2.938 0.005 . 2 . . . . . 4 MHO HG2 . 28126 3
15 . 1 . 1 4 4 MHO HG3 H 1 2.910 0.005 . 2 . . . . . 4 MHO HG3 . 28126 3
16 . 1 . 1 4 4 MHO HE H 1 2.713 0.005 . 1 . . . . . 4 MHO HE . 28126 3
17 . 1 . 1 4 4 MHO CA C 13 55.249 0.100 . 1 . . . . . 4 MHO CA . 28126 3
18 . 1 . 1 4 4 MHO CB C 13 27.118 0.100 . 1 . . . . . 4 MHO CB . 28126 3
19 . 1 . 1 4 4 MHO CG C 13 51.443 0.100 . 1 . . . . . 4 MHO CG . 28126 3
20 . 1 . 1 4 4 MHO CE C 13 39.379 0.100 . 1 . . . . . 4 MHO CE . 28126 3
21 . 1 . 1 5 5 ALA HA H 1 4.345 0.005 . 1 . . . . . 5 ALA HA . 28126 3
22 . 1 . 1 5 5 ALA HB1 H 1 1.423 0.005 . 1 . . . . . 5 ALA HB . 28126 3
23 . 1 . 1 5 5 ALA HB2 H 1 1.423 0.005 . 1 . . . . . 5 ALA HB . 28126 3
24 . 1 . 1 5 5 ALA HB3 H 1 1.423 0.005 . 1 . . . . . 5 ALA HB . 28126 3
25 . 1 . 1 5 5 ALA CA C 13 52.756 0.100 . 1 . . . . . 5 ALA CA . 28126 3
26 . 1 . 1 5 5 ALA CB C 13 19.015 0.100 . 1 . . . . . 5 ALA CB . 28126 3
27 . 1 . 1 6 6 GLY HA2 H 1 3.924 0.005 . 1 . . . . . 6 GLY HA . 28126 3
28 . 1 . 1 6 6 GLY HA3 H 1 3.924 0.005 . 1 . . . . . 6 GLY HA . 28126 3
29 . 1 . 1 6 6 GLY CA C 13 44.907 0.100 . 1 . . . . . 6 GLY CA . 28126 3
stop_
save_