###################################
# 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 30885
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 3
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3
_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-1H TOCSY' . . . 30885 1
2 '2D 1H-1H NOESY' . . . 30885 1
3 '2D 1H-13C HSQC' . . . 30885 1
4 '2D 1H-15N HSQC' . . . 30885 1
5 '2D 1H-1H TOCSY' . . . 30885 1
6 '2D 1H-1H TOCSY' . . . 30885 1
7 '2D 1H-1H TOCSY' . . . 30885 1
8 '2D 1H-1H TOCSY' . . . 30885 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 GLY H H 1 7.590 0.000 . . . . . A A 1 GLY H1 . 30885 1
2 . 1 . 1 1 1 GLY HA2 H 1 3.882 0.003 . . . . . A A 1 GLY HA2 . 30885 1
3 . 1 . 1 1 1 GLY CA C 13 45.299 0.000 . . . . . A A 1 GLY CA . 30885 1
4 . 1 . 1 1 1 GLY N N 15 105.143 0.000 . . . . . A A 1 GLY N . 30885 1
5 . 1 . 1 2 2 LEU H H 1 7.434 0.000 . . . . . A A 2 LEU H . 30885 1
6 . 1 . 1 2 2 LEU HA H 1 4.547 0.000 . . . . . A A 2 LEU HA . 30885 1
7 . 1 . 1 2 2 LEU HB2 H 1 1.666 0.003 . . . . . A A 2 LEU HB2 . 30885 1
8 . 1 . 1 2 2 LEU HB3 H 1 1.666 0.003 . . . . . A A 2 LEU HB3 . 30885 1
9 . 1 . 1 2 2 LEU HG H 1 1.692 0.003 . . . . . A A 2 LEU HG . 30885 1
10 . 1 . 1 2 2 LEU HD11 H 1 1.008 0.003 . . . . . A A 2 LEU HD11 . 30885 1
11 . 1 . 1 2 2 LEU HD12 H 1 1.008 0.003 . . . . . A A 2 LEU HD12 . 30885 1
12 . 1 . 1 2 2 LEU HD13 H 1 1.008 0.003 . . . . . A A 2 LEU HD13 . 30885 1
13 . 1 . 1 2 2 LEU HD21 H 1 0.976 0.003 . . . . . A A 2 LEU HD21 . 30885 1
14 . 1 . 1 2 2 LEU HD22 H 1 0.976 0.003 . . . . . A A 2 LEU HD22 . 30885 1
15 . 1 . 1 2 2 LEU HD23 H 1 0.976 0.003 . . . . . A A 2 LEU HD23 . 30885 1
16 . 1 . 1 2 2 LEU CA C 13 53.343 0.000 . . . . . A A 2 LEU CA . 30885 1
17 . 1 . 1 2 2 LEU CB C 13 41.541 0.000 . . . . . A A 2 LEU CB . 30885 1
18 . 1 . 1 2 2 LEU CG C 13 26.891 0.000 . . . . . A A 2 LEU CG . 30885 1
19 . 1 . 1 2 2 LEU CD1 C 13 24.803 0.000 . . . . . A A 2 LEU CD1 . 30885 1
20 . 1 . 1 2 2 LEU CD2 C 13 23.810 0.000 . . . . . A A 2 LEU CD2 . 30885 1
21 . 1 . 1 2 2 LEU N N 15 123.088 0.000 . . . . . A A 2 LEU N . 30885 1
22 . 1 . 1 3 3 TYR H H 1 9.203 0.003 . . . . . A A 3 TYR H . 30885 1
23 . 1 . 1 3 3 TYR HA H 1 4.465 0.000 . . . . . A A 3 TYR HA . 30885 1
24 . 1 . 1 3 3 TYR HB2 H 1 3.145 0.003 . . . . . A A 3 TYR HB2 . 30885 1
25 . 1 . 1 3 3 TYR HB3 H 1 3.013 0.003 . . . . . A A 3 TYR HB3 . 30885 1
26 . 1 . 1 3 3 TYR HD1 H 1 7.232 0.002 . . . . . A A 3 TYR HD1 . 30885 1
27 . 1 . 1 3 3 TYR HD2 H 1 7.232 0.002 . . . . . A A 3 TYR HD2 . 30885 1
28 . 1 . 1 3 3 TYR HE1 H 1 6.779 0.010 . . . . . A A 3 TYR HE1 . 30885 1
29 . 1 . 1 3 3 TYR HE2 H 1 6.779 0.010 . . . . . A A 3 TYR HE2 . 30885 1
30 . 1 . 1 3 3 TYR CA C 13 57.005 0.000 . . . . . A A 3 TYR CA . 30885 1
31 . 1 . 1 3 3 TYR CB C 13 36.845 0.000 . . . . . A A 3 TYR CB . 30885 1
32 . 1 . 1 3 3 TYR N N 15 126.012 0.000 . . . . . A A 3 TYR N . 30885 1
33 . 1 . 1 4 4 PRO HA H 1 4.412 0.007 . . . . . A A 4 PRO HA . 30885 1
34 . 1 . 1 4 4 PRO HB2 H 1 2.274 0.003 . . . . . A A 4 PRO HB2 . 30885 1
35 . 1 . 1 4 4 PRO HB3 H 1 2.013 0.003 . . . . . A A 4 PRO HB3 . 30885 1
36 . 1 . 1 4 4 PRO HG2 H 1 2.045 0.000 . . . . . A A 4 PRO HG2 . 30885 1
37 . 1 . 1 4 4 PRO HG3 H 1 2.045 0.000 . . . . . A A 4 PRO HG3 . 30885 1
38 . 1 . 1 4 4 PRO HD2 H 1 3.963 0.008 . . . . . A A 4 PRO HD2 . 30885 1
39 . 1 . 1 4 4 PRO HD3 H 1 3.791 0.003 . . . . . A A 4 PRO HD3 . 30885 1
40 . 1 . 1 4 4 PRO CA C 13 63.920 0.000 . . . . . A A 4 PRO CA . 30885 1
41 . 1 . 1 4 4 PRO CB C 13 31.358 0.000 . . . . . A A 4 PRO CB . 30885 1
42 . 1 . 1 4 4 PRO CG C 13 27.302 0.000 . . . . . A A 4 PRO CG . 30885 1
43 . 1 . 1 4 4 PRO CD C 13 50.536 0.000 . . . . . A A 4 PRO CD . 30885 1
44 . 1 . 1 5 5 TYR H H 1 7.080 0.000 . . . . . A A 5 TYR H . 30885 1
45 . 1 . 1 5 5 TYR HA H 1 4.290 0.000 . . . . . A A 5 TYR HA . 30885 1
46 . 1 . 1 5 5 TYR HB2 H 1 3.060 0.003 . . . . . A A 5 TYR HB2 . 30885 1
47 . 1 . 1 5 5 TYR HB3 H 1 2.840 0.003 . . . . . A A 5 TYR HB3 . 30885 1
48 . 1 . 1 5 5 TYR CA C 13 57.416 0.000 . . . . . A A 5 TYR CA . 30885 1
49 . 1 . 1 5 5 TYR CB C 13 38.898 0.000 . . . . . A A 5 TYR CB . 30885 1
50 . 1 . 1 6 6 PRO HA H 1 3.319 0.000 . . . . . A A 6 PRO HA . 30885 1
51 . 1 . 1 6 6 PRO HB2 H 1 1.863 0.000 . . . . . A A 6 PRO HB2 . 30885 1
52 . 1 . 1 6 6 PRO HB3 H 1 0.965 0.000 . . . . . A A 6 PRO HB3 . 30885 1
53 . 1 . 1 6 6 PRO HG2 H 1 1.533 0.000 . . . . . A A 6 PRO HG2 . 30885 1
54 . 1 . 1 6 6 PRO HG3 H 1 0.836 0.000 . . . . . A A 6 PRO HG3 . 30885 1
55 . 1 . 1 6 6 PRO HD2 H 1 3.244 0.000 . . . . . A A 6 PRO HD2 . 30885 1
56 . 1 . 1 6 6 PRO HD3 H 1 3.037 0.003 . . . . . A A 6 PRO HD3 . 30885 1
57 . 1 . 1 6 6 PRO CA C 13 63.235 0.000 . . . . . A A 6 PRO CA . 30885 1
58 . 1 . 1 6 6 PRO CB C 13 32.641 0.000 . . . . . A A 6 PRO CB . 30885 1
59 . 1 . 1 6 6 PRO CG C 13 23.810 0.000 . . . . . A A 6 PRO CG . 30885 1
60 . 1 . 1 6 6 PRO CD C 13 48.791 0.000 . . . . . A A 6 PRO CD . 30885 1
61 . 1 . 1 7 7 ASP H H 1 7.536 0.000 . . . . . A A 7 ASP H . 30885 1
62 . 1 . 1 7 7 ASP HA H 1 4.602 0.000 . . . . . A A 7 ASP HA . 30885 1
63 . 1 . 1 7 7 ASP HB2 H 1 3.015 0.003 . . . . . A A 7 ASP HB2 . 30885 1
64 . 1 . 1 7 7 ASP HB3 H 1 2.918 0.003 . . . . . A A 7 ASP HB3 . 30885 1
65 . 1 . 1 7 7 ASP CA C 13 52.385 0.000 . . . . . A A 7 ASP CA . 30885 1
66 . 1 . 1 7 7 ASP CB C 13 37.358 0.000 . . . . . A A 7 ASP CB . 30885 1
stop_
save_