###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
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 50858
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name TIM91012
_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 .
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-15N TROSY' . . . 50858 1
2 '3D HNCO' . . . 50858 1
3 '3D HNCACB' . . . 50858 1
4 '3D HNCA' . . . 50858 1
5 '3D HN(CA)CO' . . . 50858 1
6 '3D HN(CO)CA' . . . 50858 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
1 $software_1 . . 50858 1
2 $software_2 . . 50858 1
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 . 3 . 3 6 6 ASN H H 1 8.306 . . . . . . . . 6 N HN . 50858 1
2 . 3 . 3 6 6 ASN N N 15 118.735 . . . . . . . . 6 N N . 50858 1
3 . 3 . 3 8 8 LEU H H 1 8.114 . . . . . . . . 8 L HN . 50858 1
4 . 3 . 3 8 8 LEU CA C 13 60.396 . . . . . . . . 8 L CA . 50858 1
5 . 3 . 3 8 8 LEU N N 15 121.945 . . . . . . . . 8 L N . 50858 1
6 . 3 . 3 11 11 ASN CA C 13 53.061 . . . . . . . . 11 N CA . 50858 1
7 . 3 . 3 12 12 GLN H H 1 8.328 . . . . . . . . 12 Q HN . 50858 1
8 . 3 . 3 12 12 GLN C C 13 175.821 . . . . . . . . 12 Q C . 50858 1
9 . 3 . 3 12 12 GLN CA C 13 55.706 . . . . . . . . 12 Q CA . 50858 1
10 . 3 . 3 12 12 GLN N N 15 119.856 . . . . . . . . 12 Q N . 50858 1
11 . 3 . 3 13 13 GLU H H 1 8.354 . . . . . . . . 13 E HN . 50858 1
12 . 3 . 3 13 13 GLU C C 13 176.502 . . . . . . . . 13 E C . 50858 1
13 . 3 . 3 13 13 GLU CA C 13 56.287 . . . . . . . . 13 E CA . 50858 1
14 . 3 . 3 13 13 GLU N N 15 121.569 . . . . . . . . 13 E N . 50858 1
15 . 3 . 3 14 14 VAL H H 1 8.076 . . . . . . . . 14 V HN . 50858 1
16 . 3 . 3 14 14 VAL CA C 13 61.739 . . . . . . . . 14 V CA . 50858 1
17 . 3 . 3 14 14 VAL N N 15 120.221 . . . . . . . . 14 V N . 50858 1
18 . 3 . 3 15 15 SER H H 1 8.257 . . . . . . . . 15 S HN . 50858 1
19 . 3 . 3 15 15 SER C C 13 174.679 . . . . . . . . 15 S C . 50858 1
20 . 3 . 3 15 15 SER N N 15 118.789 . . . . . . . . 15 S N . 50858 1
21 . 3 . 3 16 16 GLN H H 1 8.422 . . . . . . . . 16 Q HN . 50858 1
22 . 3 . 3 16 16 GLN C C 13 175.961 . . . . . . . . 16 Q C . 50858 1
23 . 3 . 3 16 16 GLN CA C 13 55.917 . . . . . . . . 16 Q CA . 50858 1
24 . 3 . 3 16 16 GLN N N 15 122.370 . . . . . . . . 16 Q N . 50858 1
25 . 3 . 3 17 17 GLU H H 1 8.362 . . . . . . . . 17 E HN . 50858 1
26 . 3 . 3 17 17 GLU C C 13 176.333 . . . . . . . . 17 E C . 50858 1
27 . 3 . 3 17 17 GLU N N 15 121.238 . . . . . . . . 17 E N . 50858 1
28 . 3 . 3 18 18 LYS H H 1 8.200 . . . . . . . . 18 K HN . 50858 1
29 . 3 . 3 18 18 LYS C C 13 176.243 . . . . . . . . 18 K C . 50858 1
30 . 3 . 3 18 18 LYS CA C 13 55.847 . . . . . . . . 18 K CA . 50858 1
31 . 3 . 3 18 18 LYS N N 15 120.992 . . . . . . . . 18 K N . 50858 1
32 . 3 . 3 19 19 LEU H H 1 8.144 . . . . . . . . 19 L HN . 50858 1
33 . 3 . 3 19 19 LEU C C 13 176.923 . . . . . . . . 19 L C . 50858 1
34 . 3 . 3 19 19 LEU CA C 13 54.772 . . . . . . . . 19 L CA . 50858 1
35 . 3 . 3 19 19 LEU N N 15 123.128 . . . . . . . . 19 L N . 50858 1
36 . 3 . 3 20 20 ASP H H 1 8.321 . . . . . . . . 20 D HN . 50858 1
37 . 3 . 3 20 20 ASP C C 13 176.308 . . . . . . . . 20 D C . 50858 1
38 . 3 . 3 20 20 ASP CA C 13 53.827 . . . . . . . . 20 D CA . 50858 1
39 . 3 . 3 20 20 ASP N N 15 121.386 . . . . . . . . 20 D N . 50858 1
40 . 3 . 3 21 21 VAL H H 1 7.923 . . . . . . . . 21 V HN . 50858 1
41 . 3 . 3 21 21 VAL C C 13 175.992 . . . . . . . . 21 V C . 50858 1
42 . 3 . 3 21 21 VAL CA C 13 62.173 . . . . . . . . 21 V CA . 50858 1
43 . 3 . 3 21 21 VAL N N 15 119.481 . . . . . . . . 21 V N . 50858 1
44 . 3 . 3 22 22 ALA H H 1 8.200 . . . . . . . . 22 A HN . 50858 1
45 . 3 . 3 22 22 ALA C C 13 178.250 . . . . . . . . 22 A C . 50858 1
46 . 3 . 3 22 22 ALA CA C 13 52.526 . . . . . . . . 22 A CA . 50858 1
47 . 3 . 3 22 22 ALA N N 15 125.323 . . . . . . . . 22 A N . 50858 1
48 . 3 . 3 23 23 GLY H H 1 8.177 . . . . . . . . 23 G HN . 50858 1
49 . 3 . 3 23 23 GLY C C 13 174.249 . . . . . . . . 23 G C . 50858 1
50 . 3 . 3 23 23 GLY CA C 13 45.294 . . . . . . . . 23 G CA . 50858 1
51 . 3 . 3 23 23 GLY N N 15 107.417 . . . . . . . . 23 G N . 50858 1
52 . 3 . 3 24 24 VAL H H 1 7.849 . . . . . . . . 24 V HN . 50858 1
53 . 3 . 3 24 24 VAL N N 15 119.083 . . . . . . . . 24 V N . 50858 1
54 . 3 . 3 48 48 GLU C C 13 176.556 . . . . . . . . 48 E C . 50858 1
55 . 3 . 3 49 49 GLY H H 1 8.332 . . . . . . . . 49 G HN . 50858 1
56 . 3 . 3 49 49 GLY C C 13 173.814 . . . . . . . . 49 G C . 50858 1
57 . 3 . 3 49 49 GLY N N 15 109.642 . . . . . . . . 49 G N . 50858 1
58 . 3 . 3 50 50 PHE H H 1 8.040 . . . . . . . . 50 F HN . 50858 1
59 . 3 . 3 50 50 PHE CA C 13 57.513 . . . . . . . . 50 F CA . 50858 1
60 . 3 . 3 50 50 PHE N N 15 119.399 . . . . . . . . 50 F N . 50858 1
61 . 3 . 3 51 51 GLY C C 13 173.615 . . . . . . . . 51 G C . 50858 1
62 . 3 . 3 52 52 GLU H H 1 8.113 . . . . . . . . 52 E HN . 50858 1
63 . 3 . 3 52 52 GLU N N 15 121.352 . . . . . . . . 52 E N . 50858 1
64 . 3 . 3 99 99 VAL CA C 13 61.569 . . . . . . . . 99 V CA . 50858 1
65 . 3 . 3 100 100 ALA N N 15 126.877 . . . . . . . . 100 A N . 50858 1
66 . 3 . 3 101 101 LYS H H 1 8.092 . . . . . . . . 101 K HN . 50858 1
67 . 3 . 3 101 101 LYS C C 13 176.439 . . . . . . . . 101 K C . 50858 1
68 . 3 . 3 101 101 LYS CA C 13 56.163 . . . . . . . . 101 K CA . 50858 1
69 . 3 . 3 101 101 LYS N N 15 120.299 . . . . . . . . 101 K N . 50858 1
70 . 3 . 3 102 102 GLU H H 1 8.361 . . . . . . . . 102 E HN . 50858 1
71 . 3 . 3 102 102 GLU C C 13 176.249 . . . . . . . . 102 E C . 50858 1
72 . 3 . 3 102 102 GLU CA C 13 56.130 . . . . . . . . 102 E CA . 50858 1
73 . 3 . 3 102 102 GLU N N 15 121.495 . . . . . . . . 102 E N . 50858 1
74 . 3 . 3 103 103 ILE H H 1 8.072 . . . . . . . . 103 I HN . 50858 1
75 . 3 . 3 103 103 ILE C C 13 175.804 . . . . . . . . 103 I C . 50858 1
76 . 3 . 3 103 103 ILE CA C 13 60.447 . . . . . . . . 103 I CA . 50858 1
77 . 3 . 3 103 103 ILE N N 15 121.588 . . . . . . . . 103 I N . 50858 1
78 . 3 . 3 104 104 ALA H H 1 8.279 . . . . . . . . 104 A HN . 50858 1
79 . 3 . 3 104 104 ALA C C 13 177.260 . . . . . . . . 104 A C . 50858 1
80 . 3 . 3 104 104 ALA CA C 13 51.964 . . . . . . . . 104 A CA . 50858 1
81 . 3 . 3 104 104 ALA N N 15 127.977 . . . . . . . . 104 A N . 50858 1
82 . 3 . 3 105 105 ASP H H 1 8.199 . . . . . . . . 105 D HN . 50858 1
83 . 3 . 3 105 105 ASP C C 13 176.222 . . . . . . . . 105 D C . 50858 1
84 . 3 . 3 105 105 ASP CA C 13 53.934 . . . . . . . . 105 D CA . 50858 1
85 . 3 . 3 105 105 ASP N N 15 119.938 . . . . . . . . 105 D N . 50858 1
86 . 3 . 3 106 106 ASP H H 1 8.308 . . . . . . . . 106 D HN . 50858 1
87 . 3 . 3 106 106 ASP C C 13 176.592 . . . . . . . . 106 D C . 50858 1
88 . 3 . 3 106 106 ASP CA C 13 54.122 . . . . . . . . 106 D CA . 50858 1
89 . 3 . 3 106 106 ASP N N 15 121.556 . . . . . . . . 106 D N . 50858 1
90 . 3 . 3 107 107 SER H H 1 8.238 . . . . . . . . 107 S HN . 50858 1
91 . 3 . 3 107 107 SER C C 13 174.576 . . . . . . . . 107 S C . 50858 1
92 . 3 . 3 107 107 SER CA C 13 58.860 . . . . . . . . 107 S CA . 50858 1
93 . 3 . 3 107 107 SER N N 15 115.617 . . . . . . . . 107 S N . 50858 1
94 . 3 . 3 108 108 LYS H H 1 8.029 . . . . . . . . 108 K HN . 50858 1
95 . 3 . 3 108 108 LYS C C 13 175.527 . . . . . . . . 108 K C . 50858 1
96 . 3 . 3 108 108 LYS CA C 13 55.839 . . . . . . . . 108 K CA . 50858 1
97 . 3 . 3 108 108 LYS N N 15 122.857 . . . . . . . . 108 K N . 50858 1
98 . 3 . 3 109 109 LYS H H 1 7.780 . . . . . . . . 109 K HN . 50858 1
99 . 3 . 3 109 109 LYS CA C 13 57.242 . . . . . . . . 109 K CA . 50858 1
100 . 3 . 3 109 109 LYS N N 15 127.705 . . . . . . . . 109 K N . 50858 1
stop_
save_