Content for NMR-STAR saveframe, assigned_chemical_shifts_1
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 52960
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name LICP/Aragonite
_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 $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 .
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_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 '1D 1H' . . . 52960 1
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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 . . 52960 1
2 $software_2 . . 52960 1
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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 PCA HA H 1 4.562 0.008 . 1 . . . . . 1 PCA HA . 52960 1
2 . 1 . 1 1 1 PCA HB2 H 1 1.933 0.018 . 1 . . . . . 1 PCA HB2 . 52960 1
3 . 1 . 1 1 1 PCA HB3 H 1 1.966 0.014 . 1 . . . . . 1 PCA HB3 . 52960 1
4 . 1 . 1 1 1 PCA HG2 H 1 2.287 0.02 . 1 . . . . . 1 PCA HG2 . 52960 1
5 . 1 . 1 1 1 PCA HG3 H 1 2.483 0.012 . 1 . . . . . 1 PCA HG3 . 52960 1
6 . 1 . 1 2 2 PRO HA H 1 4.313 0.009 . 1 . . . . . 2 PRO HA . 52960 1
7 . 1 . 1 2 2 PRO HB2 H 1 1.693 0.018 . 1 . . . . . 2 PRO HB2 . 52960 1
8 . 1 . 1 2 2 PRO HB3 H 1 2.121 0.032 . 1 . . . . . 2 PRO HB3 . 52960 1
9 . 1 . 1 2 2 PRO HG2 H 1 1.862 0.013 . 1 . . . . . 2 PRO QG . 52960 1
10 . 1 . 1 2 2 PRO HG3 H 1 1.862 0.013 . 1 . . . . . 2 PRO QG . 52960 1
11 . 1 . 1 2 2 PRO HD2 H 1 3.473 0.011 . 1 . . . . . 2 PRO HD2 . 52960 1
12 . 1 . 1 2 2 PRO HD3 H 1 3.571 0.012 . 1 . . . . . 2 PRO HD3 . 52960 1
13 . 1 . 1 3 3 ASP HA H 1 4.415 0.008 . 1 . . . . . 3 ASP HA . 52960 1
14 . 1 . 1 3 3 ASP HB2 H 1 2.538 0.026 . 1 . . . . . 3 ASP QB . 52960 1
15 . 1 . 1 3 3 ASP HB3 H 1 2.538 0.026 . 1 . . . . . 3 ASP QB . 52960 1
16 . 1 . 1 4 4 HIS HA H 1 4.479 0.008 . 1 . . . . . 4 HIS HA . 52960 1
17 . 1 . 1 4 4 HIS HB2 H 1 2.963 0.004 . 1 . . . . . 4 HIS HB2 . 52960 1
18 . 1 . 1 4 4 HIS HB3 H 1 2.94 0.009 . 1 . . . . . 4 HIS HB3 . 52960 1
19 . 1 . 1 4 4 HIS HD2 H 1 6.82 0.008 . 1 . . . . . 4 HIS HD2 . 52960 1
20 . 1 . 1 4 4 HIS HE1 H 1 7.532 0 . 1 . . . . . 4 HIS HE1 . 52960 1
21 . 1 . 1 5 5 GLU HA H 1 4.155 0.005 . 1 . . . . . 5 GLU HA . 52960 1
22 . 1 . 1 5 5 GLU HB2 H 1 1.784 0.019 . 1 . . . . . 5 GLU HB2 . 52960 1
23 . 1 . 1 5 5 GLU HB3 H 1 1.909 0.02 . 1 . . . . . 5 GLU HB3 . 52960 1
24 . 1 . 1 5 5 GLU HG2 H 1 2.08 0.01 . 1 . . . . . 5 GLU QG . 52960 1
25 . 1 . 1 5 5 GLU HG3 H 1 2.08 0.01 . 1 . . . . . 5 GLU QG . 52960 1
26 . 1 . 1 6 6 GLY HA2 H 1 3.84 0 . 1 . . . . . 6 GLY QA . 52960 1
27 . 1 . 1 6 6 GLY HA3 H 1 3.84 0 . 1 . . . . . 6 GLY QA . 52960 1
28 . 1 . 1 7 7 THR HA H 1 4.132 0.016 . 1 . . . . . 7 THR HA . 52960 1
29 . 1 . 1 7 7 THR HB H 1 3.976 0.018 . 1 . . . . . 7 THR HB . 52960 1
30 . 1 . 1 7 7 THR HG21 H 1 0.956 0.007 . 1 . . . . . 7 THR QG2 . 52960 1
31 . 1 . 1 7 7 THR HG22 H 1 0.956 0.007 . 1 . . . . . 7 THR QG2 . 52960 1
32 . 1 . 1 7 7 THR HG23 H 1 0.956 0.007 . 1 . . . . . 7 THR QG2 . 52960 1
33 . 1 . 1 8 8 TYR HA H 1 4.463 0.009 . 1 . . . . . 8 TYR HA . 52960 1
34 . 1 . 1 8 8 TYR HB2 H 1 2.655 0.016 . 1 . . . . . 8 TYR HB2 . 52960 1
35 . 1 . 1 8 8 TYR HB3 H 1 2.853 0.014 . 1 . . . . . 8 TYR HB3 . 52960 1
36 . 1 . 1 8 8 TYR HD1 H 1 6.909 0.015 . 1 . . . . . 8 TYR QD . 52960 1
37 . 1 . 1 8 8 TYR HD2 H 1 6.909 0.015 . 1 . . . . . 8 TYR QD . 52960 1
38 . 1 . 1 8 8 TYR HE1 H 1 6.586 0 . 1 . . . . . 8 TYR QE . 52960 1
39 . 1 . 1 8 8 TYR HE2 H 1 6.586 0 . 1 . . . . . 8 TYR QE . 52960 1
40 . 1 . 1 9 9 ASP HA H 1 4.5 0.008 . 1 . . . . . 9 ASP HA . 52960 1
41 . 1 . 1 9 9 ASP HB2 H 1 2.523 0.007 . 1 . . . . . 9 ASP HB2 . 52960 1
42 . 1 . 1 9 9 ASP HB3 H 1 2.346 0.026 . 1 . . . . . 9 ASP HB3 . 52960 1
43 . 1 . 1 10 10 TYR HA H 1 4.235 0.014 . 1 . . . . . 10 TYR HA . 52960 1
44 . 1 . 1 10 10 TYR HB2 H 1 2.771 0.013 . 1 . . . . . 10 TYR HB2 . 52960 1
45 . 1 . 1 10 10 TYR HB3 H 1 2.9 0.013 . 1 . . . . . 10 TYR HB3 . 52960 1
46 . 1 . 1 10 10 TYR HD1 H 1 6.946 0.013 . 1 . . . . . 10 TYR QD . 52960 1
47 . 1 . 1 10 10 TYR HD2 H 1 6.946 0.013 . 1 . . . . . 10 TYR QD . 52960 1
48 . 1 . 1 10 10 TYR HE1 H 1 6.637 0 . 1 . . . . . 10 TYR QE . 52960 1
49 . 1 . 1 10 10 TYR HE2 H 1 6.637 0 . 1 . . . . . 10 TYR QE . 52960 1
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