###################################
# 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 bmse000257
_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 bmse000257 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000257 1
3 '1D 13C' 1 $sample_1 bmse000257 1
4 '1D DEPT90' 1 $sample_1 bmse000257 1
5 '1D DEPT135' 1 $sample_1 bmse000257 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000257 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 bmse000257 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.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C12 C 13 74.461 1 C16 ? bmse000257 1
2 1 1 1 C6 C 13 67.832 1 C18 ? bmse000257 1
3 1 1 1 C5 C 13 50.146 1 C19 ? bmse000257 1
4 1 1 1 C2 C 13 23.467 1 C20 'Theoretical calculations used for assignment' bmse000257 1
5 1 1 1 C1 C 13 21.342 1 C21 'Theoretical calculations used for assignment' bmse000257 1
6 1 1 1 C4 C 13 119.704 1 C30 ? bmse000257 1
7 1 1 1 C3 C 13 132.821 1 C31 ? bmse000257 1
8 1 1 1 H45 H 1 4.018 1 H39 ? bmse000257 1
9 1 1 1 H42 H 1 4.054 1 H41 ? bmse000257 1
10 1 1 1 H43 H 1 4.054 1 H42 ? bmse000257 1
11 1 1 1 H40 H 1 4.789 1 H43 ? bmse000257 1
12 1 1 1 H41 H 1 4.789 1 H44 ? bmse000257 1
13 1 1 1 H36 H 1 2.464 1 H45 ? bmse000257 1
14 1 1 1 H37 H 1 2.464 1 H46 ? bmse000257 1
15 1 1 1 H35 H 1 2.464 1 H47 ? bmse000257 1
16 1 1 1 H33 H 1 2.311 1 H48 ? bmse000257 1
17 1 1 1 H32 H 1 2.311 1 H49 ? bmse000257 1
18 1 1 1 H34 H 1 2.311 1 H50 ? bmse000257 1
19 1 1 1 H39 H 1 7.714 1 H51 ? bmse000257 1
20 1 1 1 H38 H 1 7.437 1 H52 ? bmse000257 1
stop_
save_