###################################
# 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 bmse000525
_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 bmse000525 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000525 1
3 '1D 13C' 1 $sample_1 bmse000525 1
4 '1D DEPT90' 1 $sample_1 bmse000525 1
5 '1D DEPT135' 1 $sample_1 bmse000525 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000525 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000525 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000525 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 bmse000525 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 C9 C 13 38.000 4 C4 bmse000525 1
2 1 1 1 C10 C 13 54.119 1 C5 bmse000525 1
3 1 1 1 C6 C 13 27.439 4 C6 bmse000525 1
4 1 1 1 C7 C 13 38.976 4 C7 bmse000525 1
5 1 1 1 C11 C 13 219.262 1 C8 bmse000525 1
6 1 1 1 C8 C 13 38.000 4 C9 bmse000525 1
7 1 1 1 C5 C 13 25.727 4 C10 bmse000525 1
8 1 1 1 C4 C 13 125.053 1 C11 bmse000525 1
9 1 1 1 C12 C 13 178.425 1 C12 bmse000525 1
10 1 1 1 C3 C 13 134.512 1 C13 bmse000525 1
11 1 1 1 C2 C 13 20.854 1 C14 bmse000525 1
12 1 1 1 C1 C 13 14.353 1 C15 bmse000525 1
13 1 1 1 H31 H 1 2.365 4 H16 bmse000525 1
14 1 1 1 H32 H 1 1.927 1 H17 bmse000525 1
15 1 1 1 H25 H 1 1.532 4 H18 bmse000525 1
16 1 1 1 H26 H 1 2.365 4 H19 bmse000525 1
17 1 1 1 H27 H 1 2.365 4 H20 bmse000525 1
18 1 1 1 H28 H 1 2.101 4 H21 bmse000525 1
19 1 1 1 H29 H 1 2.784 4 H22 bmse000525 1
20 1 1 1 H30 H 1 2.365 4 H23 bmse000525 1
21 1 1 1 H23 H 1 2.365 4 H24 bmse000525 1
22 1 1 1 H24 H 1 1.532 4 H25 bmse000525 1
23 1 1 1 H22 H 1 5.263 1 H26 bmse000525 1
24 1 1 1 H21 H 1 5.471 1 H27 bmse000525 1
25 1 1 1 H19 H 1 2.101 4 H28 bmse000525 1
26 1 1 1 H20 H 1 2.101 4 H29 bmse000525 1
27 1 1 1 H18 H 1 0.963 1 H31 bmse000525 1
28 1 1 1 H16 H 1 0.963 1 H32 bmse000525 1
29 1 1 1 H17 H 1 0.963 1 H33 bmse000525 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 3 bmse000525 1
1 7 bmse000525 1
2 4 bmse000525 1
2 6 bmse000525 1
3 13 bmse000525 1
4 15 bmse000525 1
4 16 bmse000525 1
5 17 bmse000525 1
5 18 bmse000525 1
5 19 bmse000525 1
5 20 bmse000525 1
6 21 bmse000525 1
6 22 bmse000525 1
stop_
save_