###################################
# 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 bmse001242
_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
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 . bmse001242 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001242 1
3 '1D 13C' 1 $sample_1 . bmse001242 1
4 '1D DEPT90' 1 $sample_1 . bmse001242 1
5 '1D DEPT135' 1 $sample_1 . bmse001242 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001242 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001242 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001242 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001242 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001242 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
3 $software_topspin . . bmse001242 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.Seq_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.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_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 1 1 BMET001242 C1 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
2 2 1 1 1 1 BMET001242 C2 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
3 3 1 1 1 1 BMET001242 C3 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
4 4 1 1 1 1 BMET001242 C4 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
5 5 1 1 1 1 BMET001242 C5 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
6 6 1 1 1 1 BMET001242 C6 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
7 7 1 1 1 1 BMET001242 C7 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
8 8 1 1 1 1 BMET001242 C8 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
9 9 1 1 1 1 BMET001242 C9 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
10 10 1 1 1 1 BMET001242 C10 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
11 11 1 1 1 1 BMET001242 C11 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
12 12 1 1 1 1 BMET001242 C12 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
13 13 1 1 1 1 BMET001242 C13 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
14 14 1 1 1 1 BMET001242 C14 C 13 30.2135 . . 1 . . . . . . . . . bmse001242 1
15 15 1 1 1 1 BMET001242 C15 C 13 133.0973 . . 1 . . . . . . . . . bmse001242 1
16 16 1 1 1 1 BMET001242 C16 C 13 133.0973 . . 1 . . . . . . . . . bmse001242 1
17 17 1 1 1 1 BMET001242 C17 C 13 133.0973 . . 1 . . . . . . . . . bmse001242 1
18 18 1 1 1 1 BMET001242 C18 C 13 133.0973 . . 1 . . . . . . . . . bmse001242 1
19 19 1 1 1 1 BMET001242 C19 C 13 121.9055 . . 1 . . . . . . . . . bmse001242 1
20 20 1 1 1 1 BMET001242 C20 C 13 121.9055 . . 1 . . . . . . . . . bmse001242 1
21 21 1 1 1 1 BMET001242 C21 C 13 139.191 . . 1 . . . . . . . . . bmse001242 1
22 22 1 1 1 1 BMET001242 C22 C 13 139.191 . . 1 . . . . . . . . . bmse001242 1
23 23 1 1 1 1 BMET001242 C23 C 13 139.191 . . 1 . . . . . . . . . bmse001242 1
24 24 1 1 1 1 BMET001242 C24 C 13 139.191 . . 1 . . . . . . . . . bmse001242 1
25 25 1 1 1 1 BMET001242 C25 C 13 155.1481 . . 1 . . . . . . . . . bmse001242 1
26 26 1 1 1 1 BMET001242 C26 C 13 155.1481 . . 1 . . . . . . . . . bmse001242 1
27 27 1 1 1 1 BMET001242 C27 C 13 34.4784 . . 1 . . . . . . . . . bmse001242 1
28 28 1 1 1 1 BMET001242 C28 C 13 34.4784 . . 1 . . . . . . . . . bmse001242 1
29 29 1 1 1 1 BMET001242 C29 C 13 34.4784 . . 1 . . . . . . . . . bmse001242 1
30 30 1 1 1 1 BMET001242 C30 C 13 34.4784 . . 1 . . . . . . . . . bmse001242 1
31 31 1 1 1 1 BMET001242 C31 C 13 59.3738 . . 1 . . . . . . . . . bmse001242 1
32 36 1 1 1 1 BMET001242 H36 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
33 37 1 1 1 1 BMET001242 H37 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
34 38 1 1 1 1 BMET001242 H38 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
35 39 1 1 1 1 BMET001242 H39 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
36 40 1 1 1 1 BMET001242 H40 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
37 41 1 1 1 1 BMET001242 H41 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
38 42 1 1 1 1 BMET001242 H42 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
39 43 1 1 1 1 BMET001242 H43 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
40 44 1 1 1 1 BMET001242 H44 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
41 45 1 1 1 1 BMET001242 H45 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
42 46 1 1 1 1 BMET001242 H46 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
43 47 1 1 1 1 BMET001242 H47 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
44 48 1 1 1 1 BMET001242 H48 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
45 49 1 1 1 1 BMET001242 H49 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
46 50 1 1 1 1 BMET001242 H50 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
47 51 1 1 1 1 BMET001242 H51 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
48 52 1 1 1 1 BMET001242 H52 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
49 53 1 1 1 1 BMET001242 H53 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
50 54 1 1 1 1 BMET001242 H54 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
51 55 1 1 1 1 BMET001242 H55 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
52 56 1 1 1 1 BMET001242 H56 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
53 57 1 1 1 1 BMET001242 H57 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
54 58 1 1 1 1 BMET001242 H58 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
55 59 1 1 1 1 BMET001242 H59 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
56 60 1 1 1 1 BMET001242 H60 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
57 61 1 1 1 1 BMET001242 H61 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
58 62 1 1 1 1 BMET001242 H62 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
59 63 1 1 1 1 BMET001242 H63 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
60 64 1 1 1 1 BMET001242 H64 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
61 65 1 1 1 1 BMET001242 H65 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
62 66 1 1 1 1 BMET001242 H66 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
63 67 1 1 1 1 BMET001242 H67 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
64 68 1 1 1 1 BMET001242 H68 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
65 69 1 1 1 1 BMET001242 H69 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
66 70 1 1 1 1 BMET001242 H70 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
67 71 1 1 1 1 BMET001242 H71 H 1 1.3798 . . 1 . . . . . . . . . bmse001242 1
68 72 1 1 1 1 BMET001242 H72 H 1 1.3449 . . 1 . . . . . . . . . bmse001242 1
69 73 1 1 1 1 BMET001242 H73 H 1 1.3449 . . 1 . . . . . . . . . bmse001242 1
70 74 1 1 1 1 BMET001242 H74 H 1 1.3449 . . 1 . . . . . . . . . bmse001242 1
71 75 1 1 1 1 BMET001242 H75 H 1 1.3449 . . 1 . . . . . . . . . bmse001242 1
72 76 1 1 1 1 BMET001242 H76 H 1 1.3449 . . 1 . . . . . . . . . bmse001242 1
73 77 1 1 1 1 BMET001242 H77 H 1 1.3449 . . 1 . . . . . . . . . bmse001242 1
74 78 1 1 1 1 BMET001242 H78 H 1 7.3406 . . 1 . . . . . . . . . bmse001242 1
75 79 1 1 1 1 BMET001242 H79 H 1 7.3406 . . 1 . . . . . . . . . bmse001242 1
76 80 1 1 1 1 BMET001242 H80 H 1 7.3406 . . 1 . . . . . . . . . bmse001242 1
77 81 1 1 1 1 BMET001242 H81 H 1 7.3406 . . 1 . . . . . . . . . bmse001242 1
stop_
save_