###################################
# 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 bmse001106
_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 bmse001106 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001106 1
3 '1D 13C' 1 $sample_1 bmse001106 1
4 '1D DEPT90' 1 $sample_1 bmse001106 1
5 '1D DEPT135' 1 $sample_1 bmse001106 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001106 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001106 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001106 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001106 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 bmse001106 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 6 1 1 1 BMET001106 C33 C 13 150.1565 1 bmse001106 1
2 7 1 1 1 BMET001106 C35 C 13 150.1565 1 bmse001106 1
3 8 1 1 1 BMET001106 C38 C 13 150.1565 1 bmse001106 1
4 9 1 1 1 BMET001106 C40 C 13 150.1565 1 bmse001106 1
5 10 1 1 1 BMET001106 C42 C 13 121.1012 1 bmse001106 1
6 11 1 1 1 BMET001106 C41 C 13 121.1012 1 bmse001106 1
7 12 1 1 1 BMET001106 C44 C 13 121.1012 1 bmse001106 1
8 13 1 1 1 BMET001106 C43 C 13 121.1012 1 bmse001106 1
9 14 1 1 1 BMET001106 C23 C 13 131.9587 1 bmse001106 1
10 15 1 1 1 BMET001106 C21 C 13 131.9587 1 bmse001106 1
11 16 1 1 1 BMET001106 C28 C 13 131.9587 1 bmse001106 1
12 17 1 1 1 BMET001106 C26 C 13 131.9587 1 bmse001106 1
13 18 1 1 1 BMET001106 C37 C 13 150.1565 1 bmse001106 1
14 19 1 1 1 BMET001106 C34 C 13 150.1565 1 bmse001106 1
15 20 1 1 1 BMET001106 C39 C 13 150.1565 1 bmse001106 1
16 21 1 1 1 BMET001106 C36 C 13 150.1565 1 bmse001106 1
17 22 1 1 1 BMET001106 C29 C 13 142.7498 1 bmse001106 1
18 23 1 1 1 BMET001106 C30 C 13 142.7498 1 bmse001106 1
19 24 1 1 1 BMET001106 C31 C 13 142.7498 1 bmse001106 1
20 25 1 1 1 BMET001106 C32 C 13 142.7498 1 bmse001106 1
21 26 1 1 1 BMET001106 C22 C 13 131.9587 1 bmse001106 1
22 27 1 1 1 BMET001106 C25 C 13 131.9587 1 bmse001106 1
23 28 1 1 1 BMET001106 C24 C 13 131.9587 1 bmse001106 1
24 29 1 1 1 BMET001106 C27 C 13 131.9587 1 bmse001106 1
25 30 1 1 1 BMET001106 C13 C 13 134.3822 1 bmse001106 1
26 31 1 1 1 BMET001106 C15 C 13 134.3822 1 bmse001106 1
27 32 1 1 1 BMET001106 C14 C 13 134.3822 1 bmse001106 1
28 33 1 1 1 BMET001106 C16 C 13 134.3822 1 bmse001106 1
29 34 1 1 1 BMET001106 C17 C 13 134.3822 1 bmse001106 1
30 35 1 1 1 BMET001106 C19 C 13 134.3822 1 bmse001106 1
31 36 1 1 1 BMET001106 C18 C 13 134.3822 1 bmse001106 1
32 37 1 1 1 BMET001106 C20 C 13 134.3822 1 bmse001106 1
33 38 1 1 1 BMET001106 C5 C 13 126.5123 1 bmse001106 1
34 39 1 1 1 BMET001106 C7 C 13 126.5123 1 bmse001106 1
35 40 1 1 1 BMET001106 C6 C 13 126.5123 1 bmse001106 1
36 41 1 1 1 BMET001106 C8 C 13 126.5123 1 bmse001106 1
37 42 1 1 1 BMET001106 C9 C 13 126.5123 1 bmse001106 1
38 43 1 1 1 BMET001106 C11 C 13 126.5123 1 bmse001106 1
39 44 1 1 1 BMET001106 C10 C 13 126.5123 1 bmse001106 1
40 45 1 1 1 BMET001106 C12 C 13 126.5123 1 bmse001106 1
41 46 1 1 1 BMET001106 C1 C 13 127.4563 1 bmse001106 1
42 47 1 1 1 BMET001106 C2 C 13 127.4563 1 bmse001106 1
43 48 1 1 1 BMET001106 C3 C 13 127.4563 1 bmse001106 1
44 49 1 1 1 BMET001106 C4 C 13 127.4563 1 bmse001106 1
45 50 1 1 1 BMET001106 H71 H 1 8.9511 1 bmse001106 1
46 51 1 1 1 BMET001106 H69 H 1 8.9511 1 bmse001106 1
47 52 1 1 1 BMET001106 H76 H 1 8.9511 1 bmse001106 1
48 53 1 1 1 BMET001106 H74 H 1 8.9511 1 bmse001106 1
49 54 1 1 1 BMET001106 H70 H 1 8.9511 1 bmse001106 1
50 55 1 1 1 BMET001106 H73 H 1 8.9511 1 bmse001106 1
51 56 1 1 1 BMET001106 H72 H 1 8.9511 1 bmse001106 1
52 57 1 1 1 BMET001106 H75 H 1 8.9511 1 bmse001106 1
53 58 1 1 1 BMET001106 H61 H 1 8.2237 1 bmse001106 1
54 59 1 1 1 BMET001106 H63 H 1 8.2237 1 bmse001106 1
55 60 1 1 1 BMET001106 H62 H 1 8.2237 1 bmse001106 1
56 61 1 1 1 BMET001106 H64 H 1 8.2237 1 bmse001106 1
57 62 1 1 1 BMET001106 H65 H 1 8.2237 1 bmse001106 1
58 63 1 1 1 BMET001106 H67 H 1 8.2237 1 bmse001106 1
59 64 1 1 1 BMET001106 H66 H 1 8.2237 1 bmse001106 1
60 65 1 1 1 BMET001106 H68 H 1 8.2237 1 bmse001106 1
61 66 1 1 1 BMET001106 H53 H 1 7.7502 1 bmse001106 1
62 67 1 1 1 BMET001106 H55 H 1 7.7502 1 bmse001106 1
63 68 1 1 1 BMET001106 H54 H 1 7.7502 1 bmse001106 1
64 69 1 1 1 BMET001106 H56 H 1 7.7502 1 bmse001106 1
65 70 1 1 1 BMET001106 H57 H 1 7.7502 1 bmse001106 1
66 71 1 1 1 BMET001106 H59 H 1 7.7502 1 bmse001106 1
67 72 1 1 1 BMET001106 H58 H 1 7.7502 1 bmse001106 1
68 73 1 1 1 BMET001106 H60 H 1 7.7502 1 bmse001106 1
69 74 1 1 1 BMET001106 H49 H 1 7.7687 1 bmse001106 1
70 75 1 1 1 BMET001106 H50 H 1 7.7687 1 bmse001106 1
71 76 1 1 1 BMET001106 H51 H 1 7.7687 1 bmse001106 1
72 77 1 1 1 BMET001106 H52 H 1 7.7687 1 bmse001106 1
stop_
save_