###################################
# 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 bmse000850
_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 bmse000850 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000850 1
3 '1D 13C' 1 $sample_1 bmse000850 1
4 '1D DEPT90' 1 $sample_1 bmse000850 1
5 '1D DEPT135' 1 $sample_1 bmse000850 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000850 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000850 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000850 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_1 bmse000850 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.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C8 C 13 31.929 4 C4 bmse000850 1
2 1 1 1 C8 C 13 29.700 4 C4 bmse000850 1
3 1 1 1 C8 C 13 29.683 4 C4 bmse000850 1
4 1 1 1 C8 C 13 29.666 4 C4 bmse000850 1
5 1 1 1 C8 C 13 29.616 4 C4 bmse000850 1
6 1 1 1 C8 C 13 29.484 4 C4 bmse000850 1
7 1 1 1 C8 C 13 29.370 4 C4 bmse000850 1
8 1 1 1 C8 C 13 29.232 4 C4 bmse000850 1
9 1 1 1 C8 C 13 29.143 4 C4 bmse000850 1
10 1 1 1 C7 C 13 31.929 4 C5 bmse000850 1
11 1 1 1 C7 C 13 29.700 4 C5 bmse000850 1
12 1 1 1 C7 C 13 29.683 4 C5 bmse000850 1
13 1 1 1 C7 C 13 29.666 4 C5 bmse000850 1
14 1 1 1 C7 C 13 29.616 4 C5 bmse000850 1
15 1 1 1 C7 C 13 29.484 4 C5 bmse000850 1
16 1 1 1 C7 C 13 29.370 4 C5 bmse000850 1
17 1 1 1 C7 C 13 29.232 4 C5 bmse000850 1
18 1 1 1 C7 C 13 29.143 4 C5 bmse000850 1
19 1 1 1 C9 C 13 31.929 4 C6 bmse000850 1
20 1 1 1 C9 C 13 29.700 4 C6 bmse000850 1
21 1 1 1 C9 C 13 29.683 4 C6 bmse000850 1
22 1 1 1 C9 C 13 29.666 4 C6 bmse000850 1
23 1 1 1 C9 C 13 29.616 4 C6 bmse000850 1
24 1 1 1 C9 C 13 29.484 4 C6 bmse000850 1
25 1 1 1 C9 C 13 29.370 4 C6 bmse000850 1
26 1 1 1 C9 C 13 29.232 4 C6 bmse000850 1
27 1 1 1 C9 C 13 29.143 4 C6 bmse000850 1
28 1 1 1 C6 C 13 31.929 4 C7 bmse000850 1
29 1 1 1 C6 C 13 29.700 4 C7 bmse000850 1
30 1 1 1 C6 C 13 29.683 4 C7 bmse000850 1
31 1 1 1 C6 C 13 29.666 4 C7 bmse000850 1
32 1 1 1 C6 C 13 29.616 4 C7 bmse000850 1
33 1 1 1 C6 C 13 29.484 4 C7 bmse000850 1
34 1 1 1 C6 C 13 29.370 4 C7 bmse000850 1
35 1 1 1 C6 C 13 29.232 4 C7 bmse000850 1
36 1 1 1 C6 C 13 29.143 4 C7 bmse000850 1
37 1 1 1 C10 C 13 31.929 4 C8 bmse000850 1
38 1 1 1 C10 C 13 29.700 4 C8 bmse000850 1
39 1 1 1 C10 C 13 29.683 4 C8 bmse000850 1
40 1 1 1 C10 C 13 29.666 4 C8 bmse000850 1
41 1 1 1 C10 C 13 29.616 4 C8 bmse000850 1
42 1 1 1 C10 C 13 29.484 4 C8 bmse000850 1
43 1 1 1 C10 C 13 29.370 4 C8 bmse000850 1
44 1 1 1 C10 C 13 29.232 4 C8 bmse000850 1
45 1 1 1 C10 C 13 29.143 4 C8 bmse000850 1
46 1 1 1 C5 C 13 31.929 4 C9 bmse000850 1
47 1 1 1 C5 C 13 29.700 4 C9 bmse000850 1
48 1 1 1 C5 C 13 29.683 4 C9 bmse000850 1
49 1 1 1 C5 C 13 29.666 4 C9 bmse000850 1
50 1 1 1 C5 C 13 29.616 4 C9 bmse000850 1
51 1 1 1 C5 C 13 29.484 4 C9 bmse000850 1
52 1 1 1 C5 C 13 29.370 4 C9 bmse000850 1
53 1 1 1 C5 C 13 29.232 4 C9 bmse000850 1
54 1 1 1 C5 C 13 29.143 4 C9 bmse000850 1
55 1 1 1 C11 C 13 31.929 4 C10 bmse000850 1
56 1 1 1 C11 C 13 29.700 4 C10 bmse000850 1
57 1 1 1 C11 C 13 29.683 4 C10 bmse000850 1
58 1 1 1 C11 C 13 29.666 4 C10 bmse000850 1
59 1 1 1 C11 C 13 29.616 4 C10 bmse000850 1
60 1 1 1 C11 C 13 29.484 4 C10 bmse000850 1
61 1 1 1 C11 C 13 29.370 4 C10 bmse000850 1
62 1 1 1 C11 C 13 29.232 4 C10 bmse000850 1
63 1 1 1 C11 C 13 29.143 4 C10 bmse000850 1
64 1 1 1 C4 C 13 31.929 4 C11 bmse000850 1
65 1 1 1 C4 C 13 29.700 4 C11 bmse000850 1
66 1 1 1 C4 C 13 29.683 4 C11 bmse000850 1
67 1 1 1 C4 C 13 29.666 4 C11 bmse000850 1
68 1 1 1 C4 C 13 29.616 4 C11 bmse000850 1
69 1 1 1 C4 C 13 29.484 4 C11 bmse000850 1
70 1 1 1 C4 C 13 29.370 4 C11 bmse000850 1
71 1 1 1 C4 C 13 29.232 4 C11 bmse000850 1
72 1 1 1 C4 C 13 29.143 4 C11 bmse000850 1
73 1 1 1 C12 C 13 31.929 4 C12 bmse000850 1
74 1 1 1 C12 C 13 29.700 4 C12 bmse000850 1
75 1 1 1 C12 C 13 29.683 4 C12 bmse000850 1
76 1 1 1 C12 C 13 29.666 4 C12 bmse000850 1
77 1 1 1 C12 C 13 29.616 4 C12 bmse000850 1
78 1 1 1 C12 C 13 29.484 4 C12 bmse000850 1
79 1 1 1 C12 C 13 29.370 4 C12 bmse000850 1
80 1 1 1 C12 C 13 29.232 4 C12 bmse000850 1
81 1 1 1 C12 C 13 29.143 4 C12 bmse000850 1
82 1 1 1 C3 C 13 31.929 4 C13 bmse000850 1
83 1 1 1 C3 C 13 29.700 4 C13 bmse000850 1
84 1 1 1 C3 C 13 29.683 4 C13 bmse000850 1
85 1 1 1 C3 C 13 29.666 4 C13 bmse000850 1
86 1 1 1 C3 C 13 29.616 4 C13 bmse000850 1
87 1 1 1 C3 C 13 29.484 4 C13 bmse000850 1
88 1 1 1 C3 C 13 29.370 4 C13 bmse000850 1
89 1 1 1 C3 C 13 29.232 4 C13 bmse000850 1
90 1 1 1 C3 C 13 29.143 4 C13 bmse000850 1
91 1 1 1 C13 C 13 32.347 1 C14 bmse000850 1
92 1 1 1 C2 C 13 22.705 1 C15 bmse000850 1
93 1 1 1 C14 C 13 134.899 1 C16 bmse000850 1
94 1 1 1 C18 C 13 75.625 1 C17 bmse000850 1
95 1 1 1 C17 C 13 56.069 1 C18 bmse000850 1
96 1 1 1 C15 C 13 129.234 1 C19 bmse000850 1
97 1 1 1 C1 C 13 14.147 1 C20 bmse000850 1
98 1 1 1 C16 C 13 64.278 1 C21 bmse000850 1
99 1 1 1 H37 H 1 1.377 4 H22 bmse000850 1
100 1 1 1 H37 H 1 1.258 4 H22 bmse000850 1
101 1 1 1 H38 H 1 1.377 4 H23 bmse000850 1
102 1 1 1 H38 H 1 1.258 4 H23 bmse000850 1
103 1 1 1 H35 H 1 1.377 4 H24 bmse000850 1
104 1 1 1 H35 H 1 1.258 4 H24 bmse000850 1
105 1 1 1 H36 H 1 1.377 4 H25 bmse000850 1
106 1 1 1 H36 H 1 1.258 4 H25 bmse000850 1
107 1 1 1 H39 H 1 1.377 4 H26 bmse000850 1
108 1 1 1 H39 H 1 1.258 4 H26 bmse000850 1
109 1 1 1 H40 H 1 1.377 4 H27 bmse000850 1
110 1 1 1 H40 H 1 1.258 4 H27 bmse000850 1
111 1 1 1 H33 H 1 1.377 4 H28 bmse000850 1
112 1 1 1 H33 H 1 1.258 4 H28 bmse000850 1
113 1 1 1 H34 H 1 1.377 4 H29 bmse000850 1
114 1 1 1 H34 H 1 1.258 4 H29 bmse000850 1
115 1 1 1 H41 H 1 1.377 4 H30 bmse000850 1
116 1 1 1 H41 H 1 1.258 4 H30 bmse000850 1
117 1 1 1 H42 H 1 1.377 4 H31 bmse000850 1
118 1 1 1 H42 H 1 1.258 4 H31 bmse000850 1
119 1 1 1 H31 H 1 1.377 4 H32 bmse000850 1
120 1 1 1 H31 H 1 1.258 4 H32 bmse000850 1
121 1 1 1 H32 H 1 1.377 4 H33 bmse000850 1
122 1 1 1 H32 H 1 1.258 4 H33 bmse000850 1
123 1 1 1 H43 H 1 1.377 4 H34 bmse000850 1
124 1 1 1 H43 H 1 1.258 4 H34 bmse000850 1
125 1 1 1 H44 H 1 1.377 4 H35 bmse000850 1
126 1 1 1 H44 H 1 1.258 4 H35 bmse000850 1
127 1 1 1 H29 H 1 1.377 4 H36 bmse000850 1
128 1 1 1 H29 H 1 1.258 4 H36 bmse000850 1
129 1 1 1 H30 H 1 1.377 4 H37 bmse000850 1
130 1 1 1 H30 H 1 1.258 4 H37 bmse000850 1
131 1 1 1 H45 H 1 1.377 4 H38 bmse000850 1
132 1 1 1 H45 H 1 1.258 4 H38 bmse000850 1
133 1 1 1 H46 H 1 1.377 4 H39 bmse000850 1
134 1 1 1 H46 H 1 1.258 4 H39 bmse000850 1
135 1 1 1 H27 H 1 1.377 4 H40 bmse000850 1
136 1 1 1 H27 H 1 1.258 4 H40 bmse000850 1
137 1 1 1 H28 H 1 1.377 4 H41 bmse000850 1
138 1 1 1 H28 H 1 1.258 4 H41 bmse000850 1
139 1 1 1 H47 H 1 2.060 1 H42 bmse000850 1
140 1 1 1 H48 H 1 2.060 1 H43 bmse000850 1
141 1 1 1 H25 H 1 1.258 4 H44 bmse000850 1
142 1 1 1 H26 H 1 1.258 4 H45 bmse000850 1
143 1 1 1 H49 H 1 5.762 1 H46 bmse000850 1
144 1 1 1 H54 H 1 4.043 1 H47 bmse000850 1
145 1 1 1 H53 H 1 2.865 1 H48 bmse000850 1
146 1 1 1 H50 H 1 5.476 1 H49 bmse000850 1
147 1 1 1 H24 H 1 0.881 1 H50 bmse000850 1
148 1 1 1 H22 H 1 0.881 1 H51 bmse000850 1
149 1 1 1 H23 H 1 0.881 1 H52 bmse000850 1
150 1 1 1 H51 H 1 3.659 1 H53 bmse000850 1
151 1 1 1 H52 H 1 3.659 1 H54 bmse000850 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 1 bmse000850 1
1 10 bmse000850 1
1 19 bmse000850 1
1 28 bmse000850 1
1 37 bmse000850 1
1 46 bmse000850 1
1 55 bmse000850 1
1 64 bmse000850 1
1 73 bmse000850 1
1 82 bmse000850 1
2 2 bmse000850 1
2 11 bmse000850 1
2 20 bmse000850 1
2 29 bmse000850 1
2 38 bmse000850 1
2 47 bmse000850 1
2 56 bmse000850 1
2 65 bmse000850 1
2 74 bmse000850 1
2 83 bmse000850 1
3 3 bmse000850 1
3 12 bmse000850 1
3 21 bmse000850 1
3 30 bmse000850 1
3 39 bmse000850 1
3 48 bmse000850 1
3 57 bmse000850 1
3 66 bmse000850 1
3 75 bmse000850 1
3 84 bmse000850 1
4 4 bmse000850 1
4 13 bmse000850 1
4 22 bmse000850 1
4 31 bmse000850 1
4 40 bmse000850 1
4 49 bmse000850 1
4 58 bmse000850 1
4 67 bmse000850 1
4 76 bmse000850 1
4 85 bmse000850 1
5 5 bmse000850 1
5 14 bmse000850 1
5 23 bmse000850 1
5 32 bmse000850 1
5 41 bmse000850 1
5 50 bmse000850 1
5 59 bmse000850 1
5 68 bmse000850 1
5 77 bmse000850 1
5 86 bmse000850 1
6 6 bmse000850 1
6 15 bmse000850 1
6 24 bmse000850 1
6 33 bmse000850 1
6 42 bmse000850 1
6 51 bmse000850 1
6 60 bmse000850 1
6 69 bmse000850 1
6 78 bmse000850 1
6 87 bmse000850 1
7 7 bmse000850 1
7 16 bmse000850 1
7 25 bmse000850 1
7 34 bmse000850 1
7 43 bmse000850 1
7 52 bmse000850 1
7 61 bmse000850 1
7 70 bmse000850 1
7 79 bmse000850 1
7 88 bmse000850 1
8 8 bmse000850 1
8 17 bmse000850 1
8 26 bmse000850 1
8 35 bmse000850 1
8 44 bmse000850 1
8 53 bmse000850 1
8 62 bmse000850 1
8 71 bmse000850 1
8 80 bmse000850 1
8 89 bmse000850 1
9 9 bmse000850 1
9 18 bmse000850 1
9 27 bmse000850 1
9 36 bmse000850 1
9 45 bmse000850 1
9 54 bmse000850 1
9 63 bmse000850 1
9 72 bmse000850 1
9 81 bmse000850 1
9 90 bmse000850 1
10 99 bmse000850 1
10 101 bmse000850 1
10 103 bmse000850 1
10 105 bmse000850 1
10 107 bmse000850 1
10 109 bmse000850 1
10 111 bmse000850 1
10 113 bmse000850 1
10 115 bmse000850 1
10 117 bmse000850 1
10 119 bmse000850 1
10 121 bmse000850 1
10 123 bmse000850 1
10 125 bmse000850 1
10 127 bmse000850 1
10 129 bmse000850 1
10 131 bmse000850 1
10 133 bmse000850 1
10 135 bmse000850 1
10 137 bmse000850 1
11 100 bmse000850 1
11 102 bmse000850 1
11 104 bmse000850 1
11 106 bmse000850 1
11 108 bmse000850 1
11 110 bmse000850 1
11 112 bmse000850 1
11 114 bmse000850 1
11 116 bmse000850 1
11 118 bmse000850 1
11 120 bmse000850 1
11 122 bmse000850 1
11 124 bmse000850 1
11 126 bmse000850 1
11 128 bmse000850 1
11 130 bmse000850 1
11 132 bmse000850 1
11 134 bmse000850 1
11 136 bmse000850 1
11 138 bmse000850 1
11 141 bmse000850 1
11 142 bmse000850 1
stop_
save_