###################################
# 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
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts
_Assigned_chem_shift_list.Entry_ID bmse000720
_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 $chem_shift_reference
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 bmse000720 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000720 1
3 '1D 13C' 1 $sample_1 bmse000720 1
4 '1D DEPT90' 1 $sample_1 bmse000720 1
5 '1D DEPT135' 1 $sample_1 bmse000720 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000720 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000720 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000720 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 bmse000720 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_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.Ambiguity_code
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C10 C 13 39.600 4 C10 bmse000720 1
2 1 1 1 C11 C 13 39.580 4 C11 bmse000720 1
3 1 1 1 C12 C 13 34.261 4 C12 bmse000720 1
4 1 1 1 C13 C 13 31.052 4 C13 bmse000720 1
5 1 1 1 C14 C 13 31.037 4 C14 bmse000720 1
6 1 1 1 C15 C 13 30.908 4 C15 bmse000720 1
7 1 1 1 C16 C 13 68.403 4 C16 bmse000720 1
8 1 1 1 C17 C 13 30.871 4 C17 bmse000720 1
9 1 1 1 C18 C 13 29.643 4 C18 bmse000720 1
10 1 1 1 C19 C 13 68.346 4 C19 bmse000720 1
11 1 1 1 C20 C 13 24.339 4 C20 bmse000720 1
12 1 1 1 C21 C 13 24.200 4 C21 bmse000720 1
13 1 1 1 C22 C 13 62.355 1 C22 bmse000720 1
14 1 1 1 C23 C 13 14.436 4 C23 bmse000720 1
15 1 1 1 C24 C 13 14.400 4 C24 bmse000720 1
16 1 1 1 C25 C 13 24.173 4 C25 bmse000720 1
17 1 1 1 C26 C 13 170.46 1 C26 bmse000720 1
18 1 1 1 C27 C 13 172.104 1 C27 bmse000720 1
19 1 1 1 C28 C 13 11.317 4 C28 bmse000720 1
20 1 1 1 C29 C 13 11.275 4 C29 bmse000720 1
21 1 1 1 H30 H 1 1.599 4 H30 bmse000720 1
22 1 1 1 H31 H 1 1.599 4 H31 bmse000720 1
23 1 1 1 H32 H 1 3.140 4 H32 bmse000720 1
24 1 1 1 H33 H 1 2.988 4 H33 bmse000720 1
25 1 1 1 H34 H 1 1.369 4 H34 bmse000720 1
26 1 1 1 H35 H 1 3.140 4 H35 bmse000720 1
27 1 1 1 H36 H 1 2.988 4 H36 bmse000720 1
28 1 1 1 H37 H 1 1.369 4 H37 bmse000720 1
29 1 1 1 H38 H 1 3.140 4 H38 bmse000720 1
30 1 1 1 H39 H 1 2.988 4 H39 bmse000720 1
31 1 1 1 H40 H 1 4.172 4 H40 bmse000720 1
32 1 1 1 H41 H 1 4.037 4 H41 bmse000720 1
33 1 1 1 H42 H 1 1.369 4 H42 bmse000720 1
34 1 1 1 H43 H 1 3.140 4 H43 bmse000720 1
35 1 1 1 H44 H 1 2.988 4 H44 bmse000720 1
36 1 1 1 H45 H 1 1.369 4 H45 bmse000720 1
37 1 1 1 H46 H 1 4.172 4 H46 bmse000720 1
38 1 1 1 H47 H 1 4.037 4 H47 bmse000720 1
39 1 1 1 H48 H 1 3.140 4 H48 bmse000720 1
40 1 1 1 H49 H 1 2.988 4 H49 bmse000720 1
41 1 1 1 H50 H 1 1.369 4 H50 bmse000720 1
42 1 1 1 H51 H 1 3.140 4 H51 bmse000720 1
43 1 1 1 H52 H 1 4.172 4 H52 bmse000720 1
44 1 1 1 H53 H 1 0.901 4 H53 bmse000720 1
45 1 1 1 H54 H 1 0.901 4 H54 bmse000720 1
46 1 1 1 H55 H 1 0.901 4 H55 bmse000720 1
47 1 1 1 H56 H 1 0.901 4 H56 bmse000720 1
48 1 1 1 H57 H 1 0.901 4 H57 bmse000720 1
49 1 1 1 H58 H 1 0.901 4 H58 bmse000720 1
50 1 1 1 H59 H 1 2.988 4 H59 bmse000720 1
51 1 1 1 H60 H 1 1.369 4 H60 bmse000720 1
52 1 1 1 H61 H 1 0.901 4 H61 bmse000720 1
53 1 1 1 H62 H 1 0.901 4 H62 bmse000720 1
54 1 1 1 H63 H 1 0.901 4 H63 bmse000720 1
55 1 1 1 H64 H 1 0.901 4 H64 bmse000720 1
56 1 1 1 H65 H 1 0.901 4 H65 bmse000720 1
57 1 1 1 H66 H 1 0.901 4 H66 bmse000720 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 1 bmse000720 1
1 2 bmse000720 1
2 3 bmse000720 1
2 4 bmse000720 1
2 5 bmse000720 1
2 6 bmse000720 1
2 8 bmse000720 1
2 9 bmse000720 1
2 11 bmse000720 1
2 12 bmse000720 1
2 16 bmse000720 1
3 7 bmse000720 1
3 10 bmse000720 1
4 14 bmse000720 1
4 15 bmse000720 1
4 19 bmse000720 1
4 20 bmse000720 1
5 23 bmse000720 1
5 24 bmse000720 1
5 25 bmse000720 1
5 26 bmse000720 1
5 27 bmse000720 1
5 28 bmse000720 1
5 29 bmse000720 1
5 30 bmse000720 1
5 33 bmse000720 1
5 34 bmse000720 1
5 35 bmse000720 1
5 36 bmse000720 1
5 39 bmse000720 1
5 40 bmse000720 1
5 41 bmse000720 1
5 42 bmse000720 1
5 50 bmse000720 1
5 51 bmse000720 1
6 31 bmse000720 1
6 32 bmse000720 1
6 37 bmse000720 1
6 38 bmse000720 1
6 43 bmse000720 1
stop_
save_