###################################
# 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 bmse000669
_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 bmse000669 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000669 1
3 '1D 13C' 1 $sample_1 bmse000669 1
4 '1D DEPT90' 1 $sample_1 bmse000669 1
5 '1D DEPT135' 1 $sample_1 bmse000669 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000669 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000669 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000669 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_2 bmse000669 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 C15 C 13 58.312 1 C5 bmse000669 1
2 1 1 1 C21 C 13 44.37 1 C6 bmse000669 1
3 1 1 1 C14 C 13 32.381 1 C7 bmse000669 1
4 1 1 1 C19 C 13 57.06 1 C8 bmse000669 1
5 1 1 1 C20 C 13 40.073 1 C9 bmse000669 1
6 1 1 1 C10 C 13 48.133 1 C10 bmse000669 1
7 1 1 1 C16 C 13 59.736 1 C11 bmse000669 1
8 1 1 1 C17 C 13 68.074 1 C12 bmse000669 1
9 1 1 1 C5 C 13 25.133 1 C13 bmse000669 1
10 1 1 1 C4 C 13 33.694 1 C14 bmse000669 1
11 1 1 1 C6 C 13 22.923 1 C15 bmse000669 1
12 1 1 1 C12 C 13 172.361 1 C16 bmse000669 1
13 1 1 1 C2 C 13 16.189 1 C17 bmse000669 1
14 1 1 1 C3 C 13 32.573 1 C18 bmse000669 1
15 1 1 1 C8 C 13 35.578 1 C19 bmse000669 1
16 1 1 1 C1 C 13 21.247 1 C20 bmse000669 1
17 1 1 1 C18 C 13 210.652 1 C21 bmse000669 1
18 1 1 1 C7 C 13 34.419 1 C22 bmse000669 1
19 1 1 1 C9 C 13 122.648 1 C23 bmse000669 1
20 1 1 1 C13 C 13 198.381 1 C24 bmse000669 1
21 1 1 1 C11 C 13 69.836 1 C25 bmse000669 1
22 1 1 1 H50 H 1 1.22 1 H26 bmse000669 1
23 1 1 1 H49 H 1 2.865 4 H27 bmse000669 1
24 1 1 1 H53 H 1 1.069 1 H28 bmse000669 1
25 1 1 1 H45 H 1 2.558 4 H29 bmse000669 1
26 1 1 1 H46 H 1 2.405 4 H30 bmse000669 1
27 1 1 1 H51 H 1 2.213 4 H31 bmse000669 1
28 1 1 1 H52 H 1 4.439 1 H32 bmse000669 1
29 1 1 1 H36 H 1 1.381 4 H33 bmse000669 1
30 1 1 1 H37 H 1 2.865 4 H34 bmse000669 1
31 1 1 1 H34 H 1 1.069 4 H35 bmse000669 1
32 1 1 1 H35 H 1 2.865 4 H36 bmse000669 1
33 1 1 1 H38 H 1 2.037 4 H37 bmse000669 1
34 1 1 1 H39 H 1 1.742 4 H38 bmse000669 1
35 1 1 1 H29 H 1 0.905 1 H39 bmse000669 1
36 1 1 1 H31 H 1 0.905 1 H40 bmse000669 1
37 1 1 1 H30 H 1 0.905 1 H41 bmse000669 1
38 1 1 1 H32 H 1 2.865 4 H42 bmse000669 1
39 1 1 1 H33 H 1 2.558 4 H43 bmse000669 1
40 1 1 1 H42 H 1 2.405 4 H44 bmse000669 1
41 1 1 1 H43 H 1 2.213 4 H45 bmse000669 1
42 1 1 1 H26 H 1 1.484 1 H46 bmse000669 1
43 1 1 1 H28 H 1 1.484 1 H47 bmse000669 1
44 1 1 1 H27 H 1 1.484 1 H48 bmse000669 1
45 1 1 1 H40 H 1 2.037 4 H49 bmse000669 1
46 1 1 1 H41 H 1 1.742 4 H50 bmse000669 1
47 1 1 1 H55 H 1 2.865 4 H51 bmse000669 1
48 1 1 1 H44 H 1 5.571 1 H52 bmse000669 1
49 1 1 1 H47 H 1 4.157 1 H53 bmse000669 1
50 1 1 1 H48 H 1 4.157 1 H54 bmse000669 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 23 bmse000669 1
1 25 bmse000669 1
1 26 bmse000669 1
1 27 bmse000669 1
1 33 bmse000669 1
1 34 bmse000669 1
1 38 bmse000669 1
1 39 bmse000669 1
1 40 bmse000669 1
1 41 bmse000669 1
1 45 bmse000669 1
1 46 bmse000669 1
1 47 bmse000669 1
2 29 bmse000669 1
2 30 bmse000669 1
3 31 bmse000669 1
3 32 bmse000669 1
stop_
save_