Content for NMR-STAR saveframe, "mpx_assign"
save_mpx_assign
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode mpx_assign
_Assigned_chem_shift_list.Entry_ID 10001
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $condition_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $ref_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 .
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 '3D N-CA-CO' 1 $sample_1 isotropic 10001 1
2 '3D Ni-COi+1-CAi+1' 1 $sample_1 isotropic 10001 1
3 '2D RFDR' 1 $sample_1 isotropic 10001 1
4 '2D SPCz5' 1 $sample_1 isotropic 10001 1
5 '2D (CACB)i+1-(COCA)i' 1 $sample_1 isotropic 10001 1
6 '2D Ni-(COCA)i+1' 1 $sample_1 isotropic 10001 1
7 '2D N-CA' 1 $sample_1 isotropic 10001 1
8 '2D Ni-(COCACB)i+1' 1 $sample_1 isotropic 10001 1
stop_
loop_
_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
2 $spinsight . . 10001 1
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 . 1 1 1 1 ILE C C 13 172.8 0.5 . 1 . . . . 1 ILE C . 10001 1
2 . 1 1 1 1 ILE CA C 13 59.2 0.6 . 1 . . . . 1 ILE CA . 10001 1
3 . 1 1 1 1 ILE CB C 13 37.5 0.6 . 1 . . . . 1 ILE CB . 10001 1
4 . 1 1 1 1 ILE CD1 C 13 12.9 0.4 . 5 . . . . 1 ILE CD1 . 10001 1
5 . 1 1 1 1 ILE CG1 C 13 27.5 0.5 . 1 . . . . 1 ILE CG1 . 10001 1
6 . 1 1 1 1 ILE CG2 C 13 15.7 0.4 . 1 . . . . 1 ILE CG2 . 10001 1
7 . 1 1 1 1 ILE N N 15 36.9 0.5 . 1 . . . . 1 ILE N . 10001 1
8 . 1 1 2 2 ASN C C 13 175.1 0.4 . 1 . . . . 2 ASN C . 10001 1
9 . 1 1 2 2 ASN CA C 13 50.6 0.4 . 1 . . . . 2 ASN CA . 10001 1
10 . 1 1 2 2 ASN CB C 13 37.1 0.5 . 1 . . . . 2 ASN CB . 10001 1
11 . 1 1 2 2 ASN CG C 13 178.5 0.5 . 1 . . . . 2 ASN CG . 10001 1
12 . 1 1 2 2 ASN N N 15 126.5 0.9 . 1 . . . . 2 ASN N . 10001 1
13 . 1 1 2 2 ASN ND2 N 15 111.6 2.0 . 1 . . . . 2 ASN ND2 . 10001 1
14 . 1 1 3 3 TRP C C 13 178.1 0.5 . 1 . . . . 3 TRP C . 10001 1
15 . 1 1 3 3 TRP CA C 13 59.5 0.6 . 1 . . . . 3 TRP CA . 10001 1
16 . 1 1 3 3 TRP CB C 13 31.9 0.6 . 1 . . . . 3 TRP CB . 10001 1
17 . 1 1 3 3 TRP CD1 C 13 128.2 0.7 . 1 . . . . 3 TRP CD1 . 10001 1
18 . 1 1 3 3 TRP CD2 C 13 128.8 0.6 . 1 . . . . 3 TRP CD2 . 10001 1
19 . 1 1 3 3 TRP CE2 C 13 140.2 0.4 . 1 . . . . 3 TRP CE2 . 10001 1
20 . 1 1 3 3 TRP CE3 C 13 120.2 0.9 . 1 . . . . 3 TRP CE3 . 10001 1
21 . 1 1 3 3 TRP CG C 13 109.4 0.6 . 1 . . . . 3 TRP CG . 10001 1
22 . 1 1 3 3 TRP CH2 C 13 123.4 0.6 . 1 . . . . 3 TRP CH2 . 10001 1
23 . 1 1 3 3 TRP CZ2 C 13 114.1 0.6 . 1 . . . . 3 TRP CZ2 . 10001 1
24 . 1 1 3 3 TRP CZ3 C 13 120.9 0.7 . 1 . . . . 3 TRP CZ3 . 10001 1
25 . 1 1 3 3 TRP N N 15 125.6 0.7 . 1 . . . . 3 TRP N . 10001 1
26 . 1 1 3 3 TRP NE1 N 15 131.9 0.8 . 1 . . . . 3 TRP NE1 . 10001 1
27 . 1 1 4 4 LYS C C 13 178.9 0.5 . 1 . . . . 4 LYS C . 10001 1
28 . 1 1 4 4 LYS CA C 13 59.9 0.6 . 1 . . . . 4 LYS CA . 10001 1
29 . 1 1 4 4 LYS CB C 13 32.4 0.6 . 1 . . . . 4 LYS CB . 10001 1
30 . 1 1 4 4 LYS CD C 13 30.4 1.2 . 1 . . . . 4 LYS CD . 10001 1
31 . 1 1 4 4 LYS CE C 13 41.8 0.5 . 5 . . . . 4 LYS CE . 10001 1
32 . 1 1 4 4 LYS CG C 13 27.5 0.4 . 1 . . . . 4 LYS CG . 10001 1
33 . 1 1 4 4 LYS N N 15 116.7 0.8 . 1 . . . . 4 LYS N . 10001 1
34 . 1 1 4 4 LYS NZ N 15 31.7 0.8 . 5 . . . . 4 LYS NZ . 10001 1
35 . 1 1 5 5 GLY C C 13 174.9 0.4 . 1 . . . . 5 GLY C . 10001 1
36 . 1 1 5 5 GLY CA C 13 47.2 0.4 . 1 . . . . 5 GLY CA . 10001 1
37 . 1 1 5 5 GLY N N 15 107.2 0.9 . 1 . . . . 5 GLY N . 10001 1
38 . 1 1 6 6 ILE C C 13 178.7 0.3 . 1 . . . . 6 ILE C . 10001 1
39 . 1 1 6 6 ILE CA C 13 65.5 0.4 . 1 . . . . 6 ILE CA . 10001 1
40 . 1 1 6 6 ILE CB C 13 37.2 0.4 . 1 . . . . 6 ILE CB . 10001 1
41 . 1 1 6 6 ILE CD1 C 13 12.9 0.4 . 5 . . . . 6 ILE CD1 . 10001 1
42 . 1 1 6 6 ILE CG1 C 13 27.2 0.5 . 1 . . . . 6 ILE CG1 . 10001 1
43 . 1 1 6 6 ILE CG2 C 13 17.9 0.3 . 1 . . . . 6 ILE CG2 . 10001 1
44 . 1 1 6 6 ILE N N 15 122.1 0.6 . 1 . . . . 6 ILE N . 10001 1
45 . 1 1 7 7 ALA C C 13 178.1 0.6 . 1 . . . . 7 ALA C . 10001 1
46 . 1 1 7 7 ALA CA C 13 54.9 0.7 . 1 . . . . 7 ALA CA . 10001 1
47 . 1 1 7 7 ALA CB C 13 18.1 0.6 . 1 . . . . 7 ALA CB . 10001 1
48 . 1 1 7 7 ALA N N 15 122.1 0.8 . 1 . . . . 7 ALA N . 10001 1
49 . 1 1 8 8 ALA C C 13 180.2 0.5 . 1 . . . . 8 ALA C . 10001 1
50 . 1 1 8 8 ALA CA C 13 54.7 0.6 . 1 . . . . 8 ALA CA . 10001 1
51 . 1 1 8 8 ALA CB C 13 17.9 0.7 . 1 . . . . 8 ALA CB . 10001 1
52 . 1 1 8 8 ALA N N 15 121.0 0.6 . 1 . . . . 8 ALA N . 10001 1
53 . 1 1 9 9 MET C C 13 177.4 0.5 . 1 . . . . 9 MET C . 10001 1
54 . 1 1 9 9 MET CA C 13 59.4 0.7 . 1 . . . . 9 MET CA . 10001 1
55 . 1 1 9 9 MET CB C 13 33.5 0.6 . 1 . . . . 9 MET CB . 10001 1
56 . 1 1 9 9 MET CE C 13 15.8 0.4 . 9 . . . . 9 MET CE . 10001 1
57 . 1 1 9 9 MET CG C 13 35.3 0.7 . 1 . . . . 9 MET CG . 10001 1
58 . 1 1 9 9 MET N N 15 118.1 0.7 . 1 . . . . 9 MET N . 10001 1
59 . 1 1 10 10 ALA C C 13 179.1 0.4 . 1 . . . . 10 ALA C . 10001 1
60 . 1 1 10 10 ALA CA C 13 55.1 0.5 . 1 . . . . 10 ALA CA . 10001 1
61 . 1 1 10 10 ALA CB C 13 18.0 0.5 . 1 . . . . 10 ALA CB . 10001 1
62 . 1 1 10 10 ALA N N 15 121.2 0.6 . 1 . . . . 10 ALA N . 10001 1
63 . 1 1 11 11 LYS C C 13 178.1 0.5 . 1 . . . . 11 LYS C . 10001 1
64 . 1 1 11 11 LYS CA C 13 59.6 0.6 . 1 . . . . 11 LYS CA . 10001 1
65 . 1 1 11 11 LYS CB C 13 31.6 0.5 . 1 . . . . 11 LYS CB . 10001 1
66 . 1 1 11 11 LYS CD C 13 30.4 1.2 . 1 . . . . 11 LYS CD . 10001 1
67 . 1 1 11 11 LYS CE C 13 41.8 0.5 . 5 . . . . 11 LYS CE . 10001 1
68 . 1 1 11 11 LYS CG C 13 27.0 0.4 . 1 . . . . 11 LYS CG . 10001 1
69 . 1 1 11 11 LYS N N 15 117.4 0.6 . 1 . . . . 11 LYS N . 10001 1
70 . 1 1 11 11 LYS NZ N 15 31.7 0.8 . 5 . . . . 11 LYS NZ . 10001 1
71 . 1 1 12 12 LYS C C 13 176.9 0.4 . 1 . . . . 12 LYS C . 10001 1
72 . 1 1 12 12 LYS CA C 13 56.9 0.7 . 1 . . . . 12 LYS CA . 10001 1
73 . 1 1 12 12 LYS CB C 13 31.7 0.4 . 1 . . . . 12 LYS CB . 10001 1
74 . 1 1 12 12 LYS CD C 13 30.4 1.2 . 1 . . . . 12 LYS CD . 10001 1
75 . 1 1 12 12 LYS CE C 13 41.8 0.5 . 5 . . . . 12 LYS CE . 10001 1
76 . 1 1 12 12 LYS CG C 13 27.0 0.4 . 1 . . . . 12 LYS CG . 10001 1
77 . 1 1 12 12 LYS N N 15 117.8 0.8 . 1 . . . . 12 LYS N . 10001 1
78 . 1 1 12 12 LYS NZ N 15 31.7 0.8 . 5 . . . . 12 LYS NZ . 10001 1
79 . 1 1 13 13 LEU C C 13 176.2 0.6 . 1 . . . . 13 LEU C . 10001 1
80 . 1 1 13 13 LEU CA C 13 56.8 0.6 . 1 . . . . 13 LEU CA . 10001 1
81 . 1 1 13 13 LEU CB C 13 43.6 0.5 . 1 . . . . 13 LEU CB . 10001 1
82 . 1 1 13 13 LEU CD1 C 13 24.3 0.7 . 5 . . . . 13 LEU CD1 . 10001 1
83 . 1 1 13 13 LEU CD2 C 13 23.3 0.7 . 5 . . . . 13 LEU CD2 . 10001 1
84 . 1 1 13 13 LEU CG C 13 27.5 0.5 . 1 . . . . 13 LEU CG . 10001 1
85 . 1 1 13 13 LEU N N 15 116.1 0.8 . 1 . . . . 13 LEU N . 10001 1
86 . 1 1 14 14 NLW C C 13 182.4 0.5 . 1 . . . . 14 LEU C . 10001 1
87 . 1 1 14 14 NLW CA C 13 55.9 0.6 . 1 . . . . 14 LEU CA . 10001 1
88 . 1 1 14 14 NLW CB C 13 44.5 0.5 . 1 . . . . 14 LEU CB . 10001 1
89 . 1 1 14 14 NLW CD1 C 13 24.3 0.7 . 5 . . . . 14 LEU CD1 . 10001 1
90 . 1 1 14 14 NLW CD2 C 13 23.3 0.7 . 5 . . . . 14 LEU CD2 . 10001 1
91 . 1 1 14 14 NLW CG C 13 27.1 0.5 . 1 . . . . 14 LEU CG . 10001 1
92 . 1 1 14 14 NLW N N 15 115.0 1.0 . 1 . . . . 14 LEU N . 10001 1
93 . 1 1 14 14 NLW N2 N 15 106.0 1.0 . 1 . . . . 14 LEU NH2 . 10001 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 4 10001 1
1 41 10001 1
2 31 10001 1
2 67 10001 1
2 75 10001 1
3 34 10001 1
3 70 10001 1
3 78 10001 1
4 82 10001 1
4 89 10001 1
5 83 10001 1
5 90 10001 1
stop_
save_