###################################
# 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 bmse000091
_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, 0.5 mM' 1 $sample_1 bmse000091 1
2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000091 1
3 '1D 1H' 1 $sample_1 bmse000091 1
4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000091 1
5 '1D 13C' 1 $sample_1 bmse000091 1
6 '1D DEPT90' 1 $sample_1 bmse000091 1
7 '1D DEPT135' 1 $sample_1 bmse000091 1
8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000091 1
9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000091 1
10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000091 1
11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000091 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 bmse000091 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 64.61 1 C11 bmse000091 1
2 1 1 1 C6 C 13 90.985 1 C12 bmse000091 1
3 1 1 1 C5 C 13 88.699 1 C13 bmse000091 1
4 1 1 1 C3 C 13 75.910 1 C14 bmse000091 1
5 1 1 1 C1 C 13 73.897 1 C15 bmse000091 1
6 1 1 1 C7 C 13 163.653 1 C16 bmse000091 1
7 1 1 1 C2 C 13 153.590 1 C17 bmse000091 1
8 1 1 1 C4 C 13 170.871 1 C18 bmse000091 1
9 1 1 1 C8 C 13 121.098 1 C19 bmse000091 1
10 1 1 1 C10 C 13 139.399 1 C20 bmse000091 1
11 1 1 1 H33 H 1 3.854 1 H27 bmse000091 1
12 1 1 1 H23 H 1 3.854 1 H28 bmse000091 1
13 1 1 1 H32 H 1 5.869 1 H29 bmse000091 1
14 1 1 1 H30 H 1 4.265 1 H30 bmse000091 1
15 1 1 1 H31 H 1 4.797 1 H31 bmse000091 1
16 1 1 1 H28 H 1 4.403 1 H32 bmse000091 1
17 1 1 1 H29 H 1 7.849 1 H33 bmse000091 1
stop_
save_