###################################
# 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 20079
_Assigned_chem_shift_list.ID 1
_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 $chemical_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-1H NOESY' . . . 20079 1
2 '2D 1H-1H TOCSY' . . . 20079 1
3 T-ROESY . . . 20079 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 TYR HA H 1 4.138 0.020 . 1 . . . . 67 TYR HA . 20079 1
2 . 1 1 1 1 TYR HB2 H 1 3.054 0.020 . 1 . . . . 67 TYR HB2 . 20079 1
3 . 1 1 1 1 TYR HB3 H 1 3.054 0.020 . 1 . . . . 67 TYR HB3 . 20079 1
4 . 1 1 1 1 TYR HD1 H 1 7.109 0.020 . 1 . . . . 67 TYR HD1 . 20079 1
5 . 1 1 1 1 TYR HD2 H 1 7.109 0.020 . 1 . . . . 67 TYR HD2 . 20079 1
6 . 1 1 1 1 TYR HE1 H 1 6.822 0.020 . 1 . . . . 67 TYR HE1 . 20079 1
7 . 1 1 1 1 TYR HE2 H 1 6.822 0.020 . 1 . . . . 67 TYR HE2 . 20079 1
8 . 1 1 2 2 GLY H H 1 8.803 0.020 . 1 . . . . 68 GLY H . 20079 1
9 . 1 1 2 2 GLY HA2 H 1 3.938 0.020 . 2 . . . . 68 GLY HA2 . 20079 1
10 . 1 1 2 2 GLY HA3 H 1 3.851 0.020 . 2 . . . . 68 GLY HA3 . 20079 1
11 . 1 1 3 3 GLN H H 1 8.547 0.020 . 1 . . . . 69 GLN H . 20079 1
12 . 1 1 3 3 GLN HA H 1 4.212 0.020 . 1 . . . . 69 GLN HA . 20079 1
13 . 1 1 3 3 GLN HB2 H 1 2.063 0.020 . 2 . . . . 69 GLN HB2 . 20079 1
14 . 1 1 3 3 GLN HB3 H 1 1.973 0.020 . 2 . . . . 69 GLN HB3 . 20079 1
15 . 1 1 3 3 GLN HE21 H 1 6.887 0.020 . 1 . . . . 69 GLN HE21 . 20079 1
16 . 1 1 3 3 GLN HE22 H 1 7.712 0.020 . 1 . . . . 69 GLN HE22 . 20079 1
17 . 1 1 3 3 GLN HG2 H 1 2.323 0.020 . 1 . . . . 69 GLN HG2 . 20079 1
18 . 1 1 3 3 GLN HG3 H 1 2.323 0.020 . 1 . . . . 69 GLN HG3 . 20079 1
19 . 1 1 4 4 GLU H H 1 8.698 0.020 . 1 . . . . 70 GLU H . 20079 1
20 . 1 1 4 4 GLU HA H 1 4.221 0.020 . 1 . . . . 70 GLU HA . 20079 1
21 . 1 1 4 4 GLU HB2 H 1 2.003 0.020 . 2 . . . . 70 GLU HB2 . 20079 1
22 . 1 1 4 4 GLU HB3 H 1 1.891 0.020 . 2 . . . . 70 GLU HB3 . 20079 1
23 . 1 1 4 4 GLU HG2 H 1 2.228 0.020 . 1 . . . . 70 GLU HG2 . 20079 1
24 . 1 1 4 4 GLU HG3 H 1 2.228 0.020 . 1 . . . . 70 GLU HG3 . 20079 1
25 . 1 1 5 5 ASP H H 1 8.250 0.020 . 1 . . . . 71 ASP H . 20079 1
26 . 1 1 5 5 ASP HA H 1 4.532 0.020 . 1 . . . . 71 ASP HA . 20079 1
27 . 1 1 5 5 ASP HB2 H 1 2.659 0.020 . 2 . . . . 71 ASP HB2 . 20079 1
28 . 1 1 5 5 ASP HB3 H 1 2.537 0.020 . 2 . . . . 71 ASP HB3 . 20079 1
29 . 1 1 6 6 ILE H H 1 7.934 0.020 . 1 . . . . 72 ILE H . 20079 1
30 . 1 1 6 6 ILE HA H 1 4.058 0.020 . 1 . . . . 72 ILE HA . 20079 1
31 . 1 1 6 6 ILE HB H 1 1.819 0.020 . 1 . . . . 72 ILE HB . 20079 1
32 . 1 1 6 6 ILE HD11 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1
33 . 1 1 6 6 ILE HD12 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1
34 . 1 1 6 6 ILE HD13 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1
35 . 1 1 6 6 ILE HG12 H 1 1.394 0.020 . 1 . . . . 72 ILE HG12 . 20079 1
36 . 1 1 6 6 ILE HG13 H 1 1.394 0.020 . 1 . . . . 72 ILE HG13 . 20079 1
37 . 1 1 6 6 ILE HG21 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1
38 . 1 1 6 6 ILE HG22 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1
39 . 1 1 6 6 ILE HG23 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1
40 . 1 1 7 7 ASP H H 1 8.422 0.020 . 1 . . . . 73 ASP H . 20079 1
41 . 1 1 7 7 ASP HA H 1 4.558 0.020 . 1 . . . . 73 ASP HA . 20079 1
42 . 1 1 7 7 ASP HB2 H 1 2.662 0.020 . 2 . . . . 73 ASP HB2 . 20079 1
43 . 1 1 7 7 ASP HB3 H 1 2.559 0.020 . 2 . . . . 73 ASP HB3 . 20079 1
44 . 1 1 8 8 VAL H H 1 8.055 0.020 . 1 . . . . 74 VAL H . 20079 1
45 . 1 1 8 8 VAL HA H 1 4.067 0.020 . 1 . . . . 74 VAL HA . 20079 1
46 . 1 1 8 8 VAL HB H 1 2.120 0.020 . 1 . . . . 74 VAL HB . 20079 1
47 . 1 1 8 8 VAL HG11 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1
48 . 1 1 8 8 VAL HG12 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1
49 . 1 1 8 8 VAL HG13 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1
50 . 1 1 8 8 VAL HG21 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1
51 . 1 1 8 8 VAL HG22 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1
52 . 1 1 8 8 VAL HG23 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1
53 . 1 1 9 9 MET H H 1 8.374 0.020 . 1 . . . . 75 MET H . 20079 1
54 . 1 1 9 9 MET HA H 1 4.425 0.020 . 1 . . . . 75 MET HA . 20079 1
55 . 1 1 9 9 MET HB2 H 1 2.039 0.020 . 1 . . . . 75 MET HB2 . 20079 1
56 . 1 1 9 9 MET HB3 H 1 2.039 0.020 . 1 . . . . 75 MET HB3 . 20079 1
57 . 1 1 9 9 MET HE1 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1
58 . 1 1 9 9 MET HE2 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1
59 . 1 1 9 9 MET HE3 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1
60 . 1 1 9 9 MET HG2 H 1 2.503 0.020 . 1 . . . . 75 MET HG2 . 20079 1
61 . 1 1 9 9 MET HG3 H 1 2.503 0.020 . 1 . . . . 75 MET HG3 . 20079 1
62 . 1 1 10 10 GLY H H 1 8.362 0.020 . 1 . . . . 76 GLY H . 20079 1
63 . 1 1 10 10 GLY HA2 H 1 3.927 0.020 . 2 . . . . 76 GLY HA2 . 20079 1
64 . 1 1 10 10 GLY HA3 H 1 3.834 0.020 . 2 . . . . 76 GLY HA3 . 20079 1
65 . 1 1 11 11 LEU H H 1 7.763 0.020 . 1 . . . . 77 LEU H . 20079 1
66 . 1 1 11 11 LEU HA H 1 4.148 0.020 . 1 . . . . 77 LEU HA . 20079 1
67 . 1 1 11 11 LEU HB2 H 1 1.566 0.020 . 2 . . . . 77 LEU HB2 . 20079 1
68 . 1 1 11 11 LEU HB3 H 1 1.532 0.020 . 2 . . . . 77 LEU HB3 . 20079 1
69 . 1 1 11 11 LEU HD11 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1
70 . 1 1 11 11 LEU HD12 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1
71 . 1 1 11 11 LEU HD13 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1
72 . 1 1 11 11 LEU HD21 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1
73 . 1 1 11 11 LEU HD22 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1
74 . 1 1 11 11 LEU HD23 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1
stop_
save_