Content for NMR-STAR saveframe, "chemicalshift_water"
save_chemicalshift_water
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemicalshift_water
_Assigned_chem_shift_list.Entry_ID 20003
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $solution_in_90%_H2O_10%_D2O_pH_6.6_298K
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $TSP
_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 .
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-1H TOCSY' . . . 20003 1
4 '2D 1H-13C HSQC' . . . 20003 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 $xwinnmr . . 20003 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_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 . 1 1 1 1 TYR HA H 1 4.233 0.01 . 1 . . . . 1 TYR HA . 20003 1
2 . 1 1 1 1 TYR HB2 H 1 3.123 0.01 . 1 . . . . 1 TYR HB2 . 20003 1
3 . 1 1 1 1 TYR HD1 H 1 7.15 0.01 . 3 . . . . 1 TYR HD1 . 20003 1
4 . 1 1 1 1 TYR HE1 H 1 6.86 0.01 . 3 . . . . 1 TYR HE1 . 20003 1
5 . 1 1 1 1 TYR C C 13 170.734 0.01 . 1 . . . . 1 TYR C . 20003 1
6 . 1 1 1 1 TYR CA C 13 54.14 0.01 . 1 . . . . 1 TYR CA . 20003 1
7 . 1 1 1 1 TYR CB C 13 36.55 0.01 . 1 . . . . 1 TYR CB . 20003 1
8 . 1 1 1 1 TYR CD1 C 13 130.809 0.01 . 3 . . . . 1 TYR CD1 . 20003 1
9 . 1 1 1 1 TYR CE1 C 13 115.792 0.01 . 3 . . . . 1 TYR CE1 . 20003 1
10 . 1 1 1 1 TYR CG C 13 127.089 0.01 . 1 . . . . 1 TYR CG . 20003 1
11 . 1 1 1 1 TYR CZ C 13 155.069 0.01 . 1 . . . . 1 TYR CZ . 20003 1
12 . 1 1 2 2 GLY H H 1 8.57 0.01 . 1 . . . . 2 GLY H . 20003 1
13 . 1 1 2 2 GLY HA2 H 1 3.84 0.01 . 2 . . . . 2 GLY HA2 . 20003 1
14 . 1 1 2 2 GLY HA3 H 1 3.91 0.01 . 2 . . . . 2 GLY HA3 . 20003 1
15 . 1 1 2 2 GLY C C 13 171.209 0.01 . 1 . . . . 2 GLY C . 20003 1
16 . 1 1 2 2 GLY CA C 13 42.43 0.01 . 1 . . . . 2 GLY CA . 20003 1
17 . 1 1 3 3 GLY H H 1 7.988 0.01 . 1 . . . . 3 GLY H . 20003 1
18 . 1 1 3 3 GLY HA2 H 1 3.83 0.01 . 2 . . . . 3 GLY HA2 . 20003 1
19 . 1 1 3 3 GLY HA3 H 1 3.92 0.01 . 2 . . . . 3 GLY HA3 . 20003 1
20 . 1 1 3 3 GLY C C 13 171.209 0.01 . 1 . . . . 3 GLY C . 20003 1
21 . 1 1 3 3 GLY CA C 13 42.133 0.01 . 1 . . . . 3 GLY CA . 20003 1
22 . 1 1 4 4 PHE H H 1 7.988 0.01 . 1 . . . . 4 PHE H . 20003 1
23 . 1 1 4 4 PHE HA H 1 4.65 0.01 . 1 . . . . 4 PHE HA . 20003 1
24 . 1 1 4 4 PHE HB2 H 1 3.18 0.01 . 3 . . . . 4 PHE HB2 . 20003 1
25 . 1 1 4 4 PHE HB3 H 1 2.97 0.01 . 1 . . . . 4 PHE HB3 . 20003 1
26 . 1 1 4 4 PHE HD1 H 1 7.266 0.01 . 3 . . . . 4 PHE HD1 . 20003 1
27 . 1 1 4 4 PHE HE1 H 1 7.293 0.01 . 3 . . . . 4 PHE HE1 . 20003 1
28 . 1 1 4 4 PHE HZ H 1 7.332 0.01 . 1 . . . . 4 PHE HZ . 20003 1
29 . 1 1 4 4 PHE C C 13 172.062 0.01 . 1 . . . . 4 PHE C . 20003 1
30 . 1 1 4 4 PHE CA C 13 54.79 0.01 . 1 . . . . 4 PHE CA . 20003 1
31 . 1 1 4 4 PHE CB C 13 36.95 0.01 . 1 . . . . 4 PHE CB . 20003 1
32 . 1 1 4 4 PHE CD1 C 13 129.387 0.01 . 3 . . . . 4 PHE CD1 . 20003 1
33 . 1 1 4 4 PHE CE1 C 13 128.971 0.01 . 3 . . . . 4 PHE CE1 . 20003 1
34 . 1 1 4 4 PHE CG C 13 136.543 0.01 . 1 . . . . 4 PHE CG . 20003 1
35 . 1 1 4 4 PHE CZ C 13 128.547 0.01 . 1 . . . . 4 PHE CZ . 20003 1
36 . 1 1 5 5 LEU H H 1 7.901 0.01 . 1 . . . . 5 LEU H . 20003 1
37 . 1 1 5 5 LEU HA H 1 4.173 0.01 . 1 . . . . 5 LEU HA . 20003 1
38 . 1 1 5 5 LEU HB2 H 1 1.575 0.01 . 1 . . . . 5 LEU HB . 20003 1
39 . 1 1 5 5 LEU HB3 H 1 1.575 0.01 . 1 . . . . 5 LEU HB . 20003 1
40 . 1 1 5 5 LEU HD11 H 1 0.8439 0.01 . 2 . . . . 5 LEU HD1 . 20003 1
41 . 1 1 5 5 LEU HD12 H 1 0.8439 0.01 . 2 . . . . 5 LEU HD1 . 20003 1
42 . 1 1 5 5 LEU HD13 H 1 0.8439 0.01 . 2 . . . . 5 LEU HD1 . 20003 1
43 . 1 1 5 5 LEU HD21 H 1 0.8704 0.01 . 2 . . . . 5 LEU HD2 . 20003 1
44 . 1 1 5 5 LEU HD22 H 1 0.8704 0.01 . 2 . . . . 5 LEU HD2 . 20003 1
45 . 1 1 5 5 LEU HD23 H 1 0.8704 0.01 . 2 . . . . 5 LEU HD2 . 20003 1
46 . 1 1 5 5 LEU HG H 1 1.575 0.01 . 1 . . . . 5 LEU HG . 20003 1
47 . 1 1 5 5 LEU C C 13 179.463 0.01 . 1 . . . . 5 LEU C . 20003 1
48 . 1 1 5 5 LEU CA C 13 54.78 0.01 . 1 . . . . 5 LEU CA . 20003 1
49 . 1 1 5 5 LEU CB C 13 40.875 0.01 . 1 . . . . 5 LEU CB . 20003 1
50 . 1 1 5 5 LEU CD1 C 13 21.05 0.01 . 2 . . . . 5 LEU CD1 . 20003 1
51 . 1 1 5 5 LEU CD2 C 13 22.38 0.01 . 2 . . . . 5 LEU CD2 . 20003 1
52 . 1 1 5 5 LEU CG C 13 24.528 0.01 . 1 . . . . 5 LEU CG . 20003 1
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