###################################
# 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 30631
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 'The CB atoms of ALA residues 14 and 18 are connected to the sulfur atom of CYS residues.'
_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' . . . 30631 1
2 '2D 1H-1H NOESY' . . . 30631 1
3 '2D 1H-1H TOCSY' . . . 30631 1
4 '2D 1H-1H NOESY' . . . 30631 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 . 1 . 1 1 1 ALA HA H 1 4.1936 0.0000 . 1 . . . . A 1 ALA HA . 30631 1
2 . 1 . 1 1 1 ALA HB1 H 1 1.5355 0.0000 . 1 . . . . A 1 ALA HB1 . 30631 1
3 . 1 . 1 1 1 ALA HB2 H 1 1.5355 0.0000 . 1 . . . . A 1 ALA HB2 . 30631 1
4 . 1 . 1 1 1 ALA HB3 H 1 1.5355 0.0000 . 1 . . . . A 1 ALA HB3 . 30631 1
5 . 1 . 1 2 2 CYS H H 1 8.6741 0.0000 . 1 . . . . A 2 CYS H . 30631 1
6 . 1 . 1 2 2 CYS HA H 1 4.8670 0.0000 . 1 . . . . A 2 CYS HA . 30631 1
7 . 1 . 1 2 2 CYS HB2 H 1 3.3420 0.0000 . 2 . . . . A 2 CYS HB2 . 30631 1
8 . 1 . 1 2 2 CYS HB3 H 1 3.1232 0.0000 . 2 . . . . A 2 CYS HB3 . 30631 1
9 . 1 . 1 3 3 GLY H H 1 8.9230 0.0000 . 1 . . . . A 3 GLY H . 30631 1
10 . 1 . 1 3 3 GLY HA2 H 1 4.0829 0.0000 . 2 . . . . A 3 GLY HA2 . 30631 1
11 . 1 . 1 3 3 GLY HA3 H 1 3.8788 0.0000 . 2 . . . . A 3 GLY HA3 . 30631 1
12 . 1 . 1 4 4 DBB H H 1 7.4532 0.0000 . 1 . . . . A 4 DBB H . 30631 1
13 . 1 . 1 4 4 DBB HA H 1 4.5864 0.0000 . 1 . . . . A 4 DBB HA . 30631 1
14 . 1 . 1 4 4 DBB HB2 H 1 3.6523 0.0000 . 1 . . . . A 4 DBB HB2 . 30631 1
15 . 1 . 1 4 4 DBB HG1 H 1 1.2134 0.0000 . 1 . . . . A 4 DBB HG1 . 30631 1
16 . 1 . 1 5 5 GLY H H 1 8.8056 0.0000 . 1 . . . . A 5 GLY H . 30631 1
17 . 1 . 1 5 5 GLY HA2 H 1 4.1377 0.0000 . 2 . . . . A 5 GLY HA2 . 30631 1
18 . 1 . 1 5 5 GLY HA3 H 1 3.9034 0.0000 . 2 . . . . A 5 GLY HA3 . 30631 1
19 . 1 . 1 6 6 ASP H H 1 8.6820 0.0000 . 1 . . . . A 6 ASP H . 30631 1
20 . 1 . 1 6 6 ASP HA H 1 4.4028 0.0000 . 1 . . . . A 6 ASP HA . 30631 1
21 . 1 . 1 6 6 ASP HB2 H 1 2.5856 0.0000 . 2 . . . . A 6 ASP HB2 . 30631 1
22 . 1 . 1 6 6 ASP HB3 H 1 2.5856 0.0000 . 2 . . . . A 6 ASP HB3 . 30631 1
23 . 1 . 1 7 7 GLY H H 1 9.0130 0.0000 . 1 . . . . A 7 GLY H . 30631 1
24 . 1 . 1 7 7 GLY HA2 H 1 3.9226 0.0000 . 2 . . . . A 7 GLY HA2 . 30631 1
25 . 1 . 1 7 7 GLY HA3 H 1 3.7780 0.0000 . 2 . . . . A 7 GLY HA3 . 30631 1
26 . 1 . 1 8 8 CYS H H 1 7.5646 0.0000 . 1 . . . . A 8 CYS H . 30631 1
27 . 1 . 1 8 8 CYS HA H 1 4.1586 0.0000 . 1 . . . . A 8 CYS HA . 30631 1
28 . 1 . 1 8 8 CYS HB2 H 1 2.9380 0.0000 . 2 . . . . A 8 CYS HB2 . 30631 1
29 . 1 . 1 8 8 CYS HB3 H 1 2.8644 0.0000 . 2 . . . . A 8 CYS HB3 . 30631 1
30 . 1 . 1 9 9 ALA H H 1 8.5280 0.0000 . 1 . . . . A 9 ALA H . 30631 1
31 . 1 . 1 9 9 ALA HA H 1 4.4863 0.0000 . 1 . . . . A 9 ALA HA . 30631 1
32 . 1 . 1 9 9 ALA HB1 H 1 1.3035 0.0000 . 1 . . . . A 9 ALA HB1 . 30631 1
33 . 1 . 1 9 9 ALA HB2 H 1 1.3035 0.0000 . 1 . . . . A 9 ALA HB2 . 30631 1
34 . 1 . 1 9 9 ALA HB3 H 1 1.3035 0.0000 . 1 . . . . A 9 ALA HB3 . 30631 1
35 . 1 . 1 10 10 LYS H H 1 8.4636 0.0000 . 1 . . . . A 10 LYS H . 30631 1
36 . 1 . 1 10 10 LYS HA H 1 4.4352 0.0000 . 1 . . . . A 10 LYS HA . 30631 1
37 . 1 . 1 10 10 LYS HB2 H 1 1.8004 0.0000 . 2 . . . . A 10 LYS HB2 . 30631 1
38 . 1 . 1 10 10 LYS HB3 H 1 1.7971 0.0000 . 2 . . . . A 10 LYS HB3 . 30631 1
39 . 1 . 1 10 10 LYS HG2 H 1 1.5426 0.0000 . 2 . . . . A 10 LYS HG2 . 30631 1
40 . 1 . 1 10 10 LYS HG3 H 1 1.4718 0.0000 . 2 . . . . A 10 LYS HG3 . 30631 1
41 . 1 . 1 10 10 LYS HD2 H 1 1.6996 0.0000 . 2 . . . . A 10 LYS HD2 . 30631 1
42 . 1 . 1 10 10 LYS HD3 H 1 1.6963 0.0000 . 2 . . . . A 10 LYS HD3 . 30631 1
43 . 1 . 1 10 10 LYS HE2 H 1 2.9982 0.0000 . 2 . . . . A 10 LYS HE2 . 30631 1
44 . 1 . 1 10 10 LYS HE3 H 1 2.9982 0.0000 . 2 . . . . A 10 LYS HE3 . 30631 1
45 . 1 . 1 11 11 DBB H H 1 8.5091 0.0000 . 1 . . . . A 11 DBB H . 30631 1
46 . 1 . 1 11 11 DBB HA H 1 4.9809 0.0000 . 1 . . . . A 11 DBB HA . 30631 1
47 . 1 . 1 11 11 DBB HB2 H 1 3.5599 0.0000 . 1 . . . . A 11 DBB HB2 . 30631 1
48 . 1 . 1 11 11 DBB HG1 H 1 1.2692 0.0000 . 1 . . . . A 11 DBB HG1 . 30631 1
49 . 1 . 1 12 12 CYS H H 1 9.8346 0.0000 . 1 . . . . A 12 CYS H . 30631 1
50 . 1 . 1 12 12 CYS HA H 1 4.0275 0.0000 . 1 . . . . A 12 CYS HA . 30631 1
51 . 1 . 1 12 12 CYS HB2 H 1 3.1191 0.0000 . 2 . . . . A 12 CYS HB2 . 30631 1
52 . 1 . 1 12 12 CYS HB3 H 1 2.8700 0.0000 . 2 . . . . A 12 CYS HB3 . 30631 1
53 . 1 . 1 13 13 ALA H H 1 8.5938 0.0000 . 1 . . . . A 13 ALA H . 30631 1
54 . 1 . 1 13 13 ALA HA H 1 4.3677 0.0000 . 1 . . . . A 13 ALA HA . 30631 1
55 . 1 . 1 13 13 ALA HB1 H 1 1.4013 0.0000 . 1 . . . . A 13 ALA HB1 . 30631 1
56 . 1 . 1 13 13 ALA HB2 H 1 1.4013 0.0000 . 1 . . . . A 13 ALA HB2 . 30631 1
57 . 1 . 1 13 13 ALA HB3 H 1 1.4013 0.0000 . 1 . . . . A 13 ALA HB3 . 30631 1
58 . 1 . 1 14 14 ALA H H 1 8.0421 0.0000 . 1 . . . . A 14 ALA H . 30631 1
59 . 1 . 1 14 14 ALA HA H 1 4.5793 0.0000 . 1 . . . . A 14 ALA HA . 30631 1
60 . 1 . 1 14 14 ALA HB1 H 1 2.9825 0.0000 . 1 . . . . A 14 ALA HB1 . 30631 1
61 . 1 . 1 14 14 ALA HB2 H 1 3.1399 0.0000 . 1 . . . . A 14 ALA HB2 . 30631 1
62 . 1 . 1 14 14 ALA HB3 H 1 3.1399 0.0000 . 1 . . . . A 14 ALA HB3 . 30631 1
63 . 1 . 1 15 15 SER H H 1 8.6259 0.0000 . 1 . . . . A 15 SER H . 30631 1
64 . 1 . 1 15 15 SER HA H 1 4.6219 0.0000 . 1 . . . . A 15 SER HA . 30631 1
65 . 1 . 1 15 15 SER HB2 H 1 4.0895 0.0000 . 2 . . . . A 15 SER HB2 . 30631 1
66 . 1 . 1 15 15 SER HB3 H 1 3.9997 0.0000 . 2 . . . . A 15 SER HB3 . 30631 1
67 . 1 . 1 16 16 CYS H H 1 8.0817 0.0000 . 1 . . . . A 16 CYS H . 30631 1
68 . 1 . 1 16 16 CYS HA H 1 4.3902 0.0000 . 1 . . . . A 16 CYS HA . 30631 1
69 . 1 . 1 16 16 CYS HB2 H 1 3.7189 0.0000 . 2 . . . . A 16 CYS HB2 . 30631 1
70 . 1 . 1 16 16 CYS HB3 H 1 2.2550 0.0000 . 2 . . . . A 16 CYS HB3 . 30631 1
71 . 1 . 1 17 17 ALA H H 1 8.8122 0.0000 . 1 . . . . A 17 ALA H . 30631 1
72 . 1 . 1 17 17 ALA HA H 1 4.0744 0.0000 . 1 . . . . A 17 ALA HA . 30631 1
73 . 1 . 1 17 17 ALA HB1 H 1 1.4380 0.0000 . 1 . . . . A 17 ALA HB1 . 30631 1
74 . 1 . 1 17 17 ALA HB2 H 1 1.4380 0.0000 . 1 . . . . A 17 ALA HB2 . 30631 1
75 . 1 . 1 17 17 ALA HB3 H 1 1.4380 0.0000 . 1 . . . . A 17 ALA HB3 . 30631 1
76 . 1 . 1 18 18 ALA H H 1 7.8915 0.0000 . 1 . . . . A 18 ALA H . 30631 1
77 . 1 . 1 18 18 ALA HA H 1 4.6828 0.0000 . 1 . . . . A 18 ALA HA . 30631 1
78 . 1 . 1 18 18 ALA HB1 H 1 3.1917 0.0000 . 1 . . . . A 18 ALA HB1 . 30631 1
79 . 1 . 1 18 18 ALA HB2 H 1 3.0720 0.0000 . 1 . . . . A 18 ALA HB2 . 30631 1
80 . 1 . 1 18 18 ALA HB3 H 1 3.0720 0.0000 . 1 . . . . A 18 ALA HB3 . 30631 1
81 . 1 . 1 19 19 SER H H 1 8.1444 0.0000 . 1 . . . . A 19 SER H . 30631 1
82 . 1 . 1 19 19 SER HA H 1 4.2703 0.0000 . 1 . . . . A 19 SER HA . 30631 1
83 . 1 . 1 19 19 SER HB2 H 1 3.8447 0.0000 . 2 . . . . A 19 SER HB2 . 30631 1
84 . 1 . 1 19 19 SER HB3 H 1 3.8446 0.0000 . 2 . . . . A 19 SER HB3 . 30631 1
stop_
save_