###################################
# 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 6815
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 NOESY' 1 $sample_1 . 6815 1
2 '2D TOCSY' 1 $sample_1 . 6815 1
3 DQF-COSY 1 $sample_1 . 6815 1
4 E-COSY 1 $sample_1 . 6815 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.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 ARG H H 1 8.546 0.000 . . . . . . . . . . . 6815 1
2 . 1 1 1 1 ARG HA H 1 4.225 0.000 . . . . . . . . . . . 6815 1
3 . 1 1 1 1 ARG HB2 H 1 2.002 0.000 . . . . . . . . . . . 6815 1
4 . 1 1 1 1 ARG HG2 H 1 1.818 0.000 . . . . . . . . . . . 6815 1
5 . 1 1 2 2 ARG H H 1 8.583 0.007 . . . . . . . . . . . 6815 1
6 . 1 1 2 2 ARG HA H 1 4.538 0.000 . . . . . . . . . . . 6815 1
7 . 1 1 2 2 ARG HB3 H 1 1.990 0.000 . . . . . . . . . . . 6815 1
8 . 1 1 2 2 ARG HB2 H 1 1.975 0.000 . . . . . . . . . . . 6815 1
9 . 1 1 2 2 ARG HG2 H 1 1.704 0.000 . . . . . . . . . . . 6815 1
10 . 1 1 3 3 ILE H H 1 7.585 0.002 . . . . . . . . . . . 6815 1
11 . 1 1 3 3 ILE HA H 1 4.538 0.006 . . . . . . . . . . . 6815 1
12 . 1 1 3 3 ILE HB H 1 1.921 0.003 . . . . . . . . . . . 6815 1
13 . 1 1 3 3 ILE HG21 H 1 0.963 0.000 . . . . . . . . . . . 6815 1
14 . 1 1 3 3 ILE HG22 H 1 0.963 0.000 . . . . . . . . . . . 6815 1
15 . 1 1 3 3 ILE HG23 H 1 0.963 0.000 . . . . . . . . . . . 6815 1
16 . 1 1 3 3 ILE HG12 H 1 1.264 0.000 . . . . . . . . . . . 6815 1
17 . 1 1 3 3 ILE HG13 H 1 1.589 0.000 . . . . . . . . . . . 6815 1
18 . 1 1 4 4 CYS H H 1 8.444 0.003 . . . . . . . . . . . 6815 1
19 . 1 1 4 4 CYS HA H 1 5.911 0.001 . . . . . . . . . . . 6815 1
20 . 1 1 4 4 CYS HB2 H 1 3.067 0.001 . . . . . . . . . . . 6815 1
21 . 1 1 4 4 CYS HB3 H 1 3.280 0.000 . . . . . . . . . . . 6815 1
22 . 1 1 5 5 ARG H H 1 8.967 0.005 . . . . . . . . . . . 6815 1
23 . 1 1 5 5 ARG HA H 1 4.790 0.006 . . . . . . . . . . . 6815 1
24 . 1 1 5 5 ARG HB2 H 1 1.875 0.000 . . . . . . . . . . . 6815 1
25 . 1 1 5 5 ARG HB3 H 1 1.971 0.000 . . . . . . . . . . . 6815 1
26 . 1 1 5 5 ARG HG2 H 1 1.722 0.000 . . . . . . . . . . . 6815 1
27 . 1 1 6 6 CYS H H 1 8.656 0.000 . . . . . . . . . . . 6815 1
28 . 1 1 6 6 CYS HA H 1 5.576 0.000 . . . . . . . . . . . 6815 1
29 . 1 1 6 6 CYS HB2 H 1 2.808 0.006 . . . . . . . . . . . 6815 1
30 . 1 1 6 6 CYS HB3 H 1 3.164 0.001 . . . . . . . . . . . 6815 1
31 . 1 1 7 7 ILE H H 1 9.024 0.003 . . . . . . . . . . . 6815 1
32 . 1 1 7 7 ILE HA H 1 4.637 0.003 . . . . . . . . . . . 6815 1
33 . 1 1 7 7 ILE HB H 1 1.886 0.005 . . . . . . . . . . . 6815 1
34 . 1 1 7 7 ILE HG21 H 1 1.014 0.002 . . . . . . . . . . . 6815 1
35 . 1 1 7 7 ILE HG22 H 1 1.014 0.002 . . . . . . . . . . . 6815 1
36 . 1 1 7 7 ILE HG23 H 1 1.014 0.002 . . . . . . . . . . . 6815 1
37 . 1 1 7 7 ILE HG12 H 1 1.280 0.000 . . . . . . . . . . . 6815 1
38 . 1 1 7 7 ILE HG13 H 1 1.645 0.000 . . . . . . . . . . . 6815 1
39 . 1 1 8 8 CYS H H 1 8.252 0.004 . . . . . . . . . . . 6815 1
40 . 1 1 8 8 CYS HA H 1 5.942 0.005 . . . . . . . . . . . 6815 1
41 . 1 1 8 8 CYS HB2 H 1 2.958 0.008 . . . . . . . . . . . 6815 1
42 . 1 1 8 8 CYS HB3 H 1 3.142 0.009 . . . . . . . . . . . 6815 1
43 . 1 1 9 9 GLY H H 1 8.911 0.003 . . . . . . . . . . . 6815 1
44 . 1 1 9 9 GLY HA2 H 1 3.745 0.004 . . . . . . . . . . . 6815 1
45 . 1 1 9 9 GLY HA3 H 1 4.343 0.009 . . . . . . . . . . . 6815 1
46 . 1 1 10 10 ARG H H 1 8.806 0.002 . . . . . . . . . . . 6815 1
47 . 1 1 10 10 ARG HA H 1 4.009 0.003 . . . . . . . . . . . 6815 1
48 . 1 1 10 10 ARG HB2 H 1 2.211 0.006 . . . . . . . . . . . 6815 1
49 . 1 1 10 10 ARG HB3 H 1 2.024 0.000 . . . . . . . . . . . 6815 1
50 . 1 1 10 10 ARG HG2 H 1 1.776 0.000 . . . . . . . . . . . 6815 1
51 . 1 1 11 11 GLY H H 1 8.471 0.003 . . . . . . . . . . . 6815 1
52 . 1 1 11 11 GLY HA2 H 1 3.735 0.006 . . . . . . . . . . . 6815 1
53 . 1 1 11 11 GLY HA3 H 1 4.233 0.004 . . . . . . . . . . . 6815 1
54 . 1 1 12 12 ILE H H 1 8.109 0.001 . . . . . . . . . . . 6815 1
55 . 1 1 12 12 ILE HA H 1 4.516 0.001 . . . . . . . . . . . 6815 1
56 . 1 1 12 12 ILE HB H 1 2.115 0.008 . . . . . . . . . . . 6815 1
57 . 1 1 12 12 ILE HG21 H 1 1.003 0.006 . . . . . . . . . . . 6815 1
58 . 1 1 12 12 ILE HG22 H 1 1.003 0.006 . . . . . . . . . . . 6815 1
59 . 1 1 12 12 ILE HG23 H 1 1.003 0.006 . . . . . . . . . . . 6815 1
60 . 1 1 12 12 ILE HG12 H 1 1.278 0.000 . . . . . . . . . . . 6815 1
61 . 1 1 12 12 ILE HG13 H 1 1.621 0.000 . . . . . . . . . . . 6815 1
62 . 1 1 13 13 CYS H H 1 8.413 0.002 . . . . . . . . . . . 6815 1
63 . 1 1 13 13 CYS HA H 1 5.854 0.006 . . . . . . . . . . . 6815 1
64 . 1 1 13 13 CYS HB2 H 1 2.868 0.000 . . . . . . . . . . . 6815 1
65 . 1 1 13 13 CYS HB3 H 1 2.976 0.084 . . . . . . . . . . . 6815 1
66 . 1 1 14 14 ARG H H 1 9.168 0.001 . . . . . . . . . . . 6815 1
67 . 1 1 14 14 ARG HA H 1 4.780 0.006 . . . . . . . . . . . 6815 1
68 . 1 1 14 14 ARG HB2 H 1 1.805 0.000 . . . . . . . . . . . 6815 1
69 . 1 1 14 14 ARG HB3 H 1 1.898 0.000 . . . . . . . . . . . 6815 1
70 . 1 1 14 14 ARG HG2 H 1 1.683 0.000 . . . . . . . . . . . 6815 1
71 . 1 1 15 15 CYS H H 1 8.719 0.000 . . . . . . . . . . . 6815 1
72 . 1 1 15 15 CYS HA H 1 5.503 0.000 . . . . . . . . . . . 6815 1
73 . 1 1 15 15 CYS HB2 H 1 2.951 0.000 . . . . . . . . . . . 6815 1
74 . 1 1 15 15 CYS HB3 H 1 3.154 0.000 . . . . . . . . . . . 6815 1
75 . 1 1 16 16 ILE H H 1 8.705 0.002 . . . . . . . . . . . 6815 1
76 . 1 1 16 16 ILE HA H 1 4.571 0.000 . . . . . . . . . . . 6815 1
77 . 1 1 16 16 ILE HB H 1 1.898 0.000 . . . . . . . . . . . 6815 1
78 . 1 1 16 16 ILE HG21 H 1 1.018 0.000 . . . . . . . . . . . 6815 1
79 . 1 1 16 16 ILE HG22 H 1 1.018 0.000 . . . . . . . . . . . 6815 1
80 . 1 1 16 16 ILE HG23 H 1 1.018 0.000 . . . . . . . . . . . 6815 1
81 . 1 1 16 16 ILE HG12 H 1 1.257 0.000 . . . . . . . . . . . 6815 1
82 . 1 1 16 16 ILE HG13 H 1 1.663 0.000 . . . . . . . . . . . 6815 1
83 . 1 1 17 17 CYS H H 1 8.677 0.006 . . . . . . . . . . . 6815 1
84 . 1 1 17 17 CYS HA H 1 5.582 0.003 . . . . . . . . . . . 6815 1
85 . 1 1 17 17 CYS HB2 H 1 2.972 0.000 . . . . . . . . . . . 6815 1
86 . 1 1 17 17 CYS HB3 H 1 3.312 0.007 . . . . . . . . . . . 6815 1
87 . 1 1 18 18 GLY H H 1 8.717 0.005 . . . . . . . . . . . 6815 1
88 . 1 1 18 18 GLY HA2 H 1 4.082 0.001 . . . . . . . . . . . 6815 1
89 . 1 1 18 18 GLY HA3 H 1 4.600 0.001 . . . . . . . . . . . 6815 1
stop_
save_