###################################
# 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_chem_shift_set01
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_set01
_Assigned_chem_shift_list.Entry_ID bmse001172
_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_ref_set01
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 bmse001172 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001172 1
3 '1D 13C' 1 $sample_1 bmse001172 1
4 '1D DEPT90' 1 $sample_1 bmse001172 1
5 '1D DEPT135' 1 $sample_1 bmse001172 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001172 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001172 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001172 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001172 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_topspin bmse001172 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.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.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 2 1 1 1 BMET001172 C16 C 13 50.4817 1 bmse001172 1
2 3 1 1 1 BMET001172 C18 C 13 47.9925 1 bmse001172 1
3 4 1 1 1 BMET001172 C15 C 13 37.9914 1 bmse001172 1
4 5 1 1 1 BMET001172 C14 C 13 44.5835 1 bmse001172 1
5 6 1 1 1 BMET001172 C11 C 13 25.6745 1 bmse001172 1
6 7 1 1 1 BMET001172 C8 C 13 21.6846 1 bmse001172 1
7 8 1 1 1 BMET001172 C10 C 13 31.6595 1 bmse001172 1
8 9 1 1 1 BMET001172 C7 C 13 26.6287 1 bmse001172 1
9 10 1 1 1 BMET001172 C17 C 13 221.0841 1 bmse001172 1
10 11 1 1 1 BMET001172 C9 C 13 35.9964 1 bmse001172 1
11 12 1 1 1 BMET001172 C1 C 13 13.9649 1 bmse001172 1
12 13 1 1 1 BMET001172 C13 C 13 139.6783 1 bmse001172 1
13 14 1 1 1 BMET001172 C6 C 13 29.4043 1 bmse001172 1
14 15 1 1 1 BMET001172 C12 C 13 136.4665 1 bmse001172 1
15 16 1 1 1 BMET001172 C5 C 13 125.3512 1 bmse001172 1
16 17 1 1 1 BMET001172 C4 C 13 129.1776 1 bmse001172 1
17 18 1 1 1 BMET001172 C3 C 13 125.7526 4 bmse001172 1
18 19 1 1 1 BMET001172 C2 C 13 125.8132 4 bmse001172 1
19 20 1 1 1 BMET001172 H41 H 1 1.5253 1 bmse001172 1
20 21 1 1 1 BMET001172 H40 H 1 1.6387 1 bmse001172 1
21 22 1 1 1 BMET001172 H39 H 1 2.3249 1 bmse001172 1
22 23 1 1 1 BMET001172 H37 H 1 1.5423 2 bmse001172 1
23 24 1 1 1 BMET001172 H38 H 1 2.4383 2 bmse001172 1
24 25 1 1 1 BMET001172 H31 H 1 1.6387 2 bmse001172 1
25 26 1 1 1 BMET001172 H32 H 1 2.081 2 bmse001172 1
26 27 1 1 1 BMET001172 H35 H 1 1.5027 2 bmse001172 1
27 28 1 1 1 BMET001172 H36 H 1 1.9676 2 bmse001172 1
28 29 1 1 1 BMET001172 H29 H 1 1.4573 1 bmse001172 1
29 30 1 1 1 BMET001172 H30 H 1 1.4573 1 bmse001172 1
30 31 1 1 1 BMET001172 H33 H 1 2.1434 2 bmse001172 1
31 32 1 1 1 BMET001172 H34 H 1 2.5063 2 bmse001172 1
32 33 1 1 1 BMET001172 H22 H 1 0.9129 1 bmse001172 1
33 34 1 1 1 BMET001172 H20 H 1 0.9129 1 bmse001172 1
34 35 1 1 1 BMET001172 H21 H 1 0.9129 1 bmse001172 1
35 36 1 1 1 BMET001172 H27 H 1 2.0357 2 bmse001172 1
36 37 1 1 1 BMET001172 H28 H 1 2.9259 2 bmse001172 1
37 38 1 1 1 BMET001172 H26 H 1 7.3062 1 bmse001172 1
38 39 1 1 1 BMET001172 H25 H 1 7.116 1 bmse001172 1
39 40 1 1 1 BMET001172 H24 H 1 7.1535 1 bmse001172 1
40 41 1 1 1 BMET001172 H23 H 1 7.1535 1 bmse001172 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 17 bmse001172 1
1 18 bmse001172 1
stop_
save_