###################################
# 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 bmse000529
_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 bmse000529 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000529 1
3 '1D 13C' 1 $sample_1 bmse000529 1
4 '1D DEPT90' 1 $sample_1 bmse000529 1
5 '1D DEPT135' 1 $sample_1 bmse000529 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000529 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000529 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000529 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 bmse000529 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 C17 C 13 55.817 1 C4 ? bmse000529 1
2 1 1 1 C21 C 13 44.608 1 C5 ? bmse000529 1
3 1 1 1 C15 C 13 35.416 1 C6 ? bmse000529 1
4 1 1 1 C19 C 13 59.426 1 C7 ? bmse000529 1
5 1 1 1 C20 C 13 40.412 1 C8 ? bmse000529 1
6 1 1 1 C11 C 13 50.876 1 C9 ? bmse000529 1
7 1 1 1 C16 C 13 63.595 1 C10 ? bmse000529 1
8 1 1 1 C18 C 13 69.294 1 C11 ? bmse000529 1
9 1 1 1 C7 C 13 24.711 1 C12 ? bmse000529 1
10 1 1 1 C5 C 13 34.065 1 C13 ? bmse000529 1
11 1 1 1 C6 C 13 23.412 1 C14 ? bmse000529 1
12 1 1 1 C13 C 13 171.479 1 C15 ? bmse000529 1
13 1 1 1 C3 C 13 14.978 1 C16 ? bmse000529 1
14 1 1 1 C4 C 13 32.009 1 C17 ? bmse000529 1
15 1 1 1 C9 C 13 37.973 1 C18 ? bmse000529 1
16 1 1 1 C2 C 13 18.773 1 C19 ? bmse000529 1
17 1 1 1 C12 C 13 209.323 1 C20 ? bmse000529 1
18 1 1 1 C8 C 13 34.658 1 C21 ? bmse000529 1
19 1 1 1 C10 C 13 125.015 1 C22 ? bmse000529 1
20 1 1 1 C14 C 13 200.734 1 C23 ? bmse000529 1
21 1 1 1 C1 C 13 31.846 1 C24 ? bmse000529 1
22 1 1 1 H51 H 1 1.261 4 H25 ? bmse000529 1
23 1 1 1 H49 H 1 2.376 4 H26 ? bmse000529 1
24 1 1 1 H53 H 1 1.139 4 H27 ? bmse000529 1
25 1 1 1 H47 H 1 2.190 4 H28 'ambiguity with H29' bmse000529 1
26 1 1 1 H48 H 1 1.729 4 H29 'ambiguity with H28' bmse000529 1
27 1 1 1 H50 H 1 2.569 1 H30 ? bmse000529 1
28 1 1 1 H52 H 1 4.040 1 H31 'strong coupling' bmse000529 1
29 1 1 1 H40 H 1 1.534 4 H32 'ambiguity with H33' bmse000529 1
30 1 1 1 H41 H 1 2.376 4 H33 'ambiguity with H32' bmse000529 1
31 1 1 1 H36 H 1 2.190 4 H34 'ambiguity with H35' bmse000529 1
32 1 1 1 H37 H 1 1.729 4 H35 'ambiguity with H34' bmse000529 1
33 1 1 1 H38 H 1 1.534 4 H36 'ambiguity with H37' bmse000529 1
34 1 1 1 H39 H 1 2.376 4 H37 'ambiguity with H36' bmse000529 1
35 1 1 1 H31 H 1 0.703 1 H38 ? bmse000529 1
36 1 1 1 H33 H 1 0.703 1 H39 ? bmse000529 1
37 1 1 1 H32 H 1 0.703 1 H40 ? bmse000529 1
38 1 1 1 H34 H 1 1.854 4 H41 'ambiguity with H42' bmse000529 1
39 1 1 1 H35 H 1 1.139 4 H42 'ambiguity with H41' bmse000529 1
40 1 1 1 H44 H 1 2.683 2 H43 'ambiguity with H43' bmse000529 1
41 1 1 1 H45 H 1 2.026 2 H44 'ambiguity with H42' bmse000529 1
42 1 1 1 H28 H 1 1.326 1 H45 ? bmse000529 1
43 1 1 1 H30 H 1 1.326 1 H46 ? bmse000529 1
44 1 1 1 H29 H 1 1.326 1 H47 ? bmse000529 1
45 1 1 1 H42 H 1 2.190 4 H48 'ambiguity with H49' bmse000529 1
46 1 1 1 H43 H 1 1.729 4 H49 'ambiguity with H48' bmse000529 1
47 1 1 1 H54 H 1 1.534 4 H50 'exchangeable proton' bmse000529 1
48 1 1 1 H46 H 1 5.739 1 H51 ? bmse000529 1
49 1 1 1 H26 H 1 2.142 1 H52 ? bmse000529 1
50 1 1 1 H25 H 1 2.142 1 H53 ? bmse000529 1
51 1 1 1 H27 H 1 2.142 1 H54 ? bmse000529 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 bmse000529 1
1 25 bmse000529 1
1 26 bmse000529 1
1 29 bmse000529 1
1 30 bmse000529 1
1 31 bmse000529 1
1 32 bmse000529 1
1 33 bmse000529 1
1 34 bmse000529 1
1 45 bmse000529 1
1 46 bmse000529 1
1 47 bmse000529 1
2 38 bmse000529 1
2 39 bmse000529 1
3 40 bmse000529 1
3 41 bmse000529 1
stop_
save_