###################################
# 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 21053
_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-13C HSQC' 1 $sample_1 isotropic 21053 1
2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21053 1
3 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 21053 1
4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21053 1
5 '2D 1H-1H NOESY' 2 $sample_2 isotropic 21053 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 SP H21 H 1 2.158 0.005 . 1 . . . . 0 SP H21 . 21053 1
2 . 1 1 1 1 SP H22 H 1 2.158 0.005 . 1 . . . . 0 SP H22 . 21053 1
3 . 1 1 1 1 SP H31 H 1 1.533 0.005 . 1 . . . . 0 SP H31 . 21053 1
4 . 1 1 1 1 SP H32 H 1 1.533 0.005 . 1 . . . . 0 SP H32 . 21053 1
5 . 1 1 1 1 SP H41 H 1 1.275 0.009 . 4 . . . . 0 SP H41 . 21053 1
6 . 1 1 1 1 SP H42 H 1 1.275 0.009 . 4 . . . . 0 SP H42 . 21053 1
7 . 1 1 1 1 SP H51 H 1 1.285 0.005 . 4 . . . . 0 SP H51 . 21053 1
8 . 1 1 1 1 SP H52 H 1 1.285 0.005 . 4 . . . . 0 SP H52 . 21053 1
9 . 1 1 1 1 SP H61 H 1 1.286 0.005 . 4 . . . . 0 SP H61 . 21053 1
10 . 1 1 1 1 SP H62 H 1 1.286 0.005 . 4 . . . . 0 SP H62 . 21053 1
11 . 1 1 1 1 SP H71 H 1 1.286 0.005 . 1 . . . . 0 SP H71 . 21053 1
12 . 1 1 1 1 SP H72 H 1 1.286 0.005 . 1 . . . . 0 SP H72 . 21053 1
13 . 1 1 1 1 SP H81 H 1 1.523 0.005 . 1 . . . . 0 SP H81 . 21053 1
14 . 1 1 1 1 SP H82 H 1 1.523 0.005 . 1 . . . . 0 SP H82 . 21053 1
15 . 1 1 1 1 SP H91 H 1 3.882 0.005 . 2 . . . . 0 SP H91 . 21053 1
16 . 1 1 1 1 SP H92 H 1 3.556 0.005 . 2 . . . . 0 SP H92 . 21053 1
17 . 1 1 1 1 SP C2 C 13 40.287 0.050 . 1 . . . . 0 SP C2 . 21053 1
18 . 1 1 1 1 SP C3 C 13 28.611 0.050 . 1 . . . . 0 SP C3 . 21053 1
19 . 1 1 1 1 SP C4 C 13 31.424 0.050 . 4 . . . . 0 SP C4 . 21053 1
20 . 1 1 1 1 SP C5 C 13 31.350 0.050 . 4 . . . . 0 SP C5 . 21053 1
21 . 1 1 1 1 SP C6 C 13 30.921 0.050 . 4 . . . . 0 SP C6 . 21053 1
22 . 1 1 1 1 SP C7 C 13 27.758 0.050 . 1 . . . . 0 SP C7 . 21053 1
23 . 1 1 1 1 SP C8 C 13 31.221 0.050 . 1 . . . . 0 SP C8 . 21053 1
24 . 1 1 1 1 SP C9 C 13 73.367 0.050 . 1 . . . . 0 SP C9 . 21053 1
25 . 1 1 2 2 MAG H1 H 1 4.465 0.005 . 1 . . . . 1 MAG H1 . 21053 1
26 . 1 1 2 2 MAG H2 H 1 3.890 0.005 . 1 . . . . 1 MAG H2 . 21053 1
27 . 1 1 2 2 MAG H3 H 1 3.797 0.005 . 1 . . . . 1 MAG H3 . 21053 1
28 . 1 1 2 2 MAG H4 H 1 3.877 0.005 . 1 . . . . 1 MAG H4 . 21053 1
29 . 1 1 2 2 MAG H5 H 1 3.492 0.005 . 1 . . . . 1 MAG H5 . 21053 1
30 . 1 1 2 2 MAG H61 H 1 3.914 0.005 . 2 . . . . 1 MAG H61 . 21053 1
31 . 1 1 2 2 MAG H62 H 1 3.728 0.005 . 2 . . . . 1 MAG H62 . 21053 1
32 . 1 1 2 2 MAG H81 H 1 2.012 0.005 . 1 . . . . 1 MAG H81 . 21053 1
33 . 1 1 2 2 MAG H82 H 1 2.012 0.005 . 1 . . . . 1 MAG H82 . 21053 1
34 . 1 1 2 2 MAG H83 H 1 2.012 0.005 . 1 . . . . 1 MAG H83 . 21053 1
35 . 1 1 2 2 MAG HN2 H 1 8.555 0.005 . 1 . . . . 1 MAG HN2 . 21053 1
36 . 1 1 2 2 MAG C1 C 13 103.622 0.050 . 1 . . . . 1 MAG C1 . 21053 1
37 . 1 1 2 2 MAG C2 C 13 58.384 0.050 . 1 . . . . 1 MAG C2 . 21053 1
38 . 1 1 2 2 MAG C3 C 13 77.340 0.050 . 1 . . . . 1 MAG C3 . 21053 1
39 . 1 1 2 2 MAG C4 C 13 75.930 0.050 . 1 . . . . 1 MAG C4 . 21053 1
40 . 1 1 2 2 MAG C5 C 13 77.923 0.050 . 1 . . . . 1 MAG C5 . 21053 1
41 . 1 1 2 2 MAG C6 C 13 62.558 0.050 . 1 . . . . 1 MAG C6 . 21053 1
42 . 1 1 2 2 MAG C7 C 13 176.879 0.050 . 1 . . . . 1 MAG C7 . 21053 1
43 . 1 1 2 2 MAG C8 C 13 24.885 0.050 . 1 . . . . 1 MAG C8 . 21053 1
44 . 1 1 3 3 A2G H1 H 1 4.447 0.005 . 1 . . . . 2 A2G H1 . 21053 1
45 . 1 1 3 3 A2G H2 H 1 3.985 0.005 . 1 . . . . 2 A2G H2 . 21053 1
46 . 1 1 3 3 A2G H3 H 1 3.698 0.005 . 1 . . . . 2 A2G H3 . 21053 1
47 . 1 1 3 3 A2G H4 H 1 3.889 0.005 . 1 . . . . 2 A2G H4 . 21053 1
48 . 1 1 3 3 A2G H5 H 1 3.564 0.005 . 1 . . . . 2 A2G H5 . 21053 1
49 . 1 1 3 3 A2G H61 H 1 3.756 0.005 . 2 . . . . 2 A2G H61 . 21053 1
50 . 1 1 3 3 A2G H62 H 1 3.711 0.005 . 2 . . . . 2 A2G H62 . 21053 1
51 . 1 1 3 3 A2G H81 H 1 2.034 0.005 . 1 . . . . 2 A2G H81 . 21053 1
52 . 1 1 3 3 A2G H82 H 1 2.034 0.005 . 1 . . . . 2 A2G H82 . 21053 1
53 . 1 1 3 3 A2G H83 H 1 2.034 0.005 . 1 . . . . 2 A2G H83 . 21053 1
54 . 1 1 3 3 A2G HN2 H 1 8.460 0.005 . 1 . . . . 2 A2G HN2 . 21053 1
55 . 1 1 3 3 A2G C1 C 13 103.432 0.050 . 1 . . . . 2 A2G C1 . 21053 1
56 . 1 1 3 3 A2G C2 C 13 54.930 0.050 . 1 . . . . 2 A2G C2 . 21053 1
57 . 1 1 3 3 A2G C3 C 13 73.389 0.050 . 1 . . . . 2 A2G C3 . 21053 1
58 . 1 1 3 3 A2G C4 C 13 70.016 0.050 . 1 . . . . 2 A2G C4 . 21053 1
59 . 1 1 3 3 A2G C5 C 13 77.561 0.050 . 1 . . . . 2 A2G C5 . 21053 1
60 . 1 1 3 3 A2G C6 C 13 64.245 0.050 . 1 . . . . 2 A2G C6 . 21053 1
61 . 1 1 3 3 A2G C7 C 13 177.608 0.050 . 1 . . . . 2 A2G C7 . 21053 1
62 . 1 1 3 3 A2G C8 C 13 24.818 0.050 . 1 . . . . 2 A2G C8 . 21053 1
63 . 1 1 4 4 FUC H1 H 1 5.112 0.005 . 1 . . . . 3 FUC H1 . 21053 1
64 . 1 1 4 4 FUC H2 H 1 3.673 0.005 . 1 . . . . 3 FUC H2 . 21053 1
65 . 1 1 4 4 FUC H3 H 1 3.939 0.005 . 1 . . . . 3 FUC H3 . 21053 1
66 . 1 1 4 4 FUC H4 H 1 3.823 0.005 . 1 . . . . 3 FUC H4 . 21053 1
67 . 1 1 4 4 FUC H5 H 1 4.887 0.005 . 1 . . . . 3 FUC H5 . 21053 1
68 . 1 1 4 4 FUC H61 H 1 1.259 0.005 . 1 . . . . 3 FUC H61 . 21053 1
69 . 1 1 4 4 FUC H62 H 1 1.259 0.005 . 1 . . . . 3 FUC H62 . 21053 1
70 . 1 1 4 4 FUC H63 H 1 1.259 0.005 . 1 . . . . 3 FUC H63 . 21053 1
71 . 1 1 4 4 FUC C1 C 13 101.288 0.050 . 1 . . . . 3 FUC C1 . 21053 1
72 . 1 1 4 4 FUC C2 C 13 70.281 0.050 . 1 . . . . 3 FUC C2 . 21053 1
73 . 1 1 4 4 FUC C3 C 13 71.766 0.050 . 1 . . . . 3 FUC C3 . 21053 1
74 . 1 1 4 4 FUC C4 C 13 74.633 0.050 . 1 . . . . 3 FUC C4 . 21053 1
75 . 1 1 4 4 FUC C5 C 13 69.647 0.050 . 1 . . . . 3 FUC C5 . 21053 1
76 . 1 1 4 4 FUC C6 C 13 18.048 0.050 . 1 . . . . 3 FUC C6 . 21053 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 5 21053 1
1 6 21053 1
1 7 21053 1
1 8 21053 1
1 9 21053 1
1 10 21053 1
2 19 21053 1
2 20 21053 1
2 21 21053 1
stop_
save_