###################################
# 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 bmse001300
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 . bmse001300 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001300 1
3 '1D 13C' 1 $sample_1 . bmse001300 1
4 '1D DEPT90' 1 $sample_1 . bmse001300 1
5 '1D DEPT135' 1 $sample_1 . bmse001300 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001300 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001300 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001300 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001300 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001300 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 . . bmse001300 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 BMET001300 C1 C 13 55.1036 . . 1 . . . . . . . . . bmse001300 1
2 2 1 1 1 1 BMET001300 C2 C 13 55.7009 . . 1 . . . . . . . . . bmse001300 1
3 3 1 1 1 1 BMET001300 C3 C 13 55.7009 . . 1 . . . . . . . . . bmse001300 1
4 4 1 1 1 1 BMET001300 C4 C 13 59.9078 . . 1 . . . . . . . . . bmse001300 1
5 5 1 1 1 1 BMET001300 C5 C 13 60.0884 . . 1 . . . . . . . . . bmse001300 1
6 6 1 1 1 1 BMET001300 C6 C 13 51.731 . . 1 . . . . . . . . . bmse001300 1
7 7 1 1 1 1 BMET001300 C7 C 13 30.7283 . . 1 . . . . . . . . . bmse001300 1
8 8 1 1 1 1 BMET001300 C8 C 13 107.8968 . . 1 . . . . . . . . . bmse001300 1
9 9 1 1 1 1 BMET001300 C9 C 13 118.0288 . . 1 . . . . . . . . . bmse001300 1
10 10 1 1 1 1 BMET001300 C10 C 13 35.6691 . . 1 . . . . . . . . . bmse001300 1
11 11 1 1 1 1 BMET001300 C11 C 13 21.6322 . . 1 . . . . . . . . . bmse001300 1
12 12 1 1 1 1 BMET001300 C12 C 13 52.5922 . . 1 . . . . . . . . . bmse001300 1
13 13 1 1 1 1 BMET001300 C13 C 13 105.4334 . . 1 . . . . . . . . . bmse001300 1
14 14 1 1 1 1 BMET001300 C14 C 13 105.4334 . . 1 . . . . . . . . . bmse001300 1
15 15 1 1 1 1 BMET001300 C15 C 13 30.3002 . . 1 . . . . . . . . . bmse001300 1
16 16 1 1 1 1 BMET001300 C16 C 13 94.5966 . . 1 . . . . . . . . . bmse001300 1
17 17 1 1 1 1 BMET001300 C17 C 13 27.2181 . . 1 . . . . . . . . . bmse001300 1
18 18 1 1 1 1 BMET001300 C18 C 13 59.2407 . . 1 . . . . . . . . . bmse001300 1
19 19 1 1 1 1 BMET001300 C19 C 13 136.2098 . . 1 . . . . . . . . . bmse001300 1
20 20 1 1 1 1 BMET001300 C20 C 13 37.1065 . . 1 . . . . . . . . . bmse001300 1
21 21 1 1 1 1 BMET001300 C21 C 13 155.0257 . . 1 . . . . . . . . . bmse001300 1
22 22 1 1 1 1 BMET001300 C22 C 13 121.0567 . . 1 . . . . . . . . . bmse001300 1
23 23 1 1 1 1 BMET001300 C23 C 13 106.2085 . . 1 . . . . . . . . . bmse001300 1
24 24 1 1 1 1 BMET001300 C24 C 13 33.6326 . . 1 . . . . . . . . . bmse001300 1
25 25 1 1 1 1 BMET001300 C25 C 13 136.7166 . . 1 . . . . . . . . . bmse001300 1
26 26 1 1 1 1 BMET001300 C26 C 13 59.8676 . . 1 . . . . . . . . . bmse001300 1
27 27 1 1 1 1 BMET001300 C27 C 13 152.6815 . . 1 . . . . . . . . . bmse001300 1
28 28 1 1 1 1 BMET001300 C28 C 13 152.6815 . . 1 . . . . . . . . . bmse001300 1
29 29 1 1 1 1 BMET001300 C29 C 13 76.7191 . . 1 . . . . . . . . . bmse001300 1
30 30 1 1 1 1 BMET001300 C30 C 13 171.7189 . . 1 . . . . . . . . . bmse001300 1
31 31 1 1 1 1 BMET001300 C31 C 13 51.0793 . . 1 . . . . . . . . . bmse001300 1
32 32 1 1 1 1 BMET001300 C32 C 13 133.8229 . . 1 . . . . . . . . . bmse001300 1
33 33 1 1 1 1 BMET001300 C33 C 13 135.6724 . . 1 . . . . . . . . . bmse001300 1
34 34 1 1 1 1 BMET001300 C34 C 13 77.3776 . . 1 . . . . . . . . . bmse001300 1
35 35 1 1 1 1 BMET001300 C35 C 13 171.8636 . . 1 . . . . . . . . . bmse001300 1
36 47 1 1 1 1 BMET001300 H47 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1
37 48 1 1 1 1 BMET001300 H48 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1
38 49 1 1 1 1 BMET001300 H49 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1
39 50 1 1 1 1 BMET001300 H50 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1
40 51 1 1 1 1 BMET001300 H51 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1
41 52 1 1 1 1 BMET001300 H52 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1
42 53 1 1 1 1 BMET001300 H53 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1
43 54 1 1 1 1 BMET001300 H54 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1
44 55 1 1 1 1 BMET001300 H55 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1
45 56 1 1 1 1 BMET001300 H56 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1
46 57 1 1 1 1 BMET001300 H57 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1
47 58 1 1 1 1 BMET001300 H58 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1
48 59 1 1 1 1 BMET001300 H59 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1
49 60 1 1 1 1 BMET001300 H60 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1
50 61 1 1 1 1 BMET001300 H61 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1
51 62 1 1 1 1 BMET001300 H62 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1
52 63 1 1 1 1 BMET001300 H63 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1
53 64 1 1 1 1 BMET001300 H64 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1
54 65 1 1 1 1 BMET001300 H65 H 1 2.7916 . . 1 . . . . . . . . . bmse001300 1
55 66 1 1 1 1 BMET001300 H66 H 1 2.7916 . . 1 . . . . . . . . . bmse001300 1
56 67 1 1 1 1 BMET001300 H67 H 1 6.6156 . . 1 . . . . . . . . . bmse001300 1
57 68 1 1 1 1 BMET001300 H68 H 1 7.2246 . . 1 . . . . . . . . . bmse001300 1
58 69 1 1 1 1 BMET001300 H69 H 1 2.6241 . . 1 . . . . . . . . . bmse001300 1
59 70 1 1 1 1 BMET001300 H70 H 1 2.6241 . . 1 . . . . . . . . . bmse001300 1
60 71 1 1 1 1 BMET001300 H71 H 1 2.5421 . . 2 . . . . . . . . . bmse001300 1
61 72 1 1 1 1 BMET001300 H72 H 1 2.6989 . . 2 . . . . . . . . . bmse001300 1
62 73 1 1 1 1 BMET001300 H73 H 1 2.3809 . . 2 . . . . . . . . . bmse001300 1
63 74 1 1 1 1 BMET001300 H74 H 1 2.8428 . . 2 . . . . . . . . . bmse001300 1
64 75 1 1 1 1 BMET001300 H75 H 1 6.5181 . . 1 . . . . . . . . . bmse001300 1
65 76 1 1 1 1 BMET001300 H76 H 1 6.5181 . . 1 . . . . . . . . . bmse001300 1
66 77 1 1 1 1 BMET001300 H77 H 1 1.6757 . . 2 . . . . . . . . . bmse001300 1
67 78 1 1 1 1 BMET001300 H78 H 1 1.9502 . . 2 . . . . . . . . . bmse001300 1
68 79 1 1 1 1 BMET001300 H79 H 1 6.8127 . . 1 . . . . . . . . . bmse001300 1
69 80 1 1 1 1 BMET001300 H80 H 1 1.4119 . . 2 . . . . . . . . . bmse001300 1
70 81 1 1 1 1 BMET001300 H81 H 1 1.854 . . 2 . . . . . . . . . bmse001300 1
71 82 1 1 1 1 BMET001300 H82 H 1 2.5151 . . 2 . . . . . . . . . bmse001300 1
72 83 1 1 1 1 BMET001300 H83 H 1 2.7204 . . 2 . . . . . . . . . bmse001300 1
73 84 1 1 1 1 BMET001300 H84 H 1 2.2069 . . 1 . . . . . . . . . bmse001300 1
74 85 1 1 1 1 BMET001300 H85 H 1 2.0144 . . 1 . . . . . . . . . bmse001300 1
75 86 1 1 1 1 BMET001300 H86 H 1 3.0442 . . 1 . . . . . . . . . bmse001300 1
76 87 1 1 1 1 BMET001300 H87 H 1 4.7385 . . 1 . . . . . . . . . bmse001300 1
77 88 1 1 1 1 BMET001300 H88 H 1 2.7599 . . 1 . . . . . . . . . bmse001300 1
78 89 1 1 1 1 BMET001300 H89 H 1 3.5238 . . 1 . . . . . . . . . bmse001300 1
79 90 1 1 1 1 BMET001300 H90 H 1 10.5883 . . 1 . . . . . . . . . bmse001300 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 60 bmse001300 1
1 61 bmse001300 1
2 62 bmse001300 1
2 63 bmse001300 1
3 66 bmse001300 1
3 67 bmse001300 1
4 69 bmse001300 1
4 70 bmse001300 1
5 71 bmse001300 1
5 72 bmse001300 1
stop_
save_