###################################
# 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 20018
_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 $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.01
_Assigned_chem_shift_list.Chem_shift_13C_err 0.1
_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 '2D 1H-1H NOESY' . . . 20018 1
2 '2D 1H-1H TOCSY' . . . 20018 1
3 '2D 1H-13C HSQC' . . . 20018 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
1 $XEASY . . 20018 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.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 PHE HA H 1 4.396 0.01 . 1 . . . . 1 PHE HA . 20018 1
2 . 1 1 1 1 PHE HB2 H 1 3.273 0.01 . 2 . . . . 1 PHE HB2 . 20018 1
3 . 1 1 1 1 PHE HB3 H 1 3.201 0.01 . 2 . . . . 1 PHE HB3 . 20018 1
4 . 1 1 1 1 PHE HD1 H 1 7.350 0.01 . 3 . . . . 1 PHE QD . 20018 1
5 . 1 1 1 1 PHE HD2 H 1 7.350 0.01 . 3 . . . . 1 PHE QD . 20018 1
6 . 1 1 1 1 PHE HE1 H 1 7.350 0.01 . 3 . . . . 1 PHE QE . 20018 1
7 . 1 1 1 1 PHE HE2 H 1 7.350 0.01 . 3 . . . . 1 PHE QE . 20018 1
8 . 1 1 1 1 PHE HZ H 1 7.261 0.01 . 1 . . . . 1 PHE HZ . 20018 1
9 . 1 1 1 1 PHE CA C 13 57.800 0.10 . 1 . . . . 1 PHE CA . 20018 1
10 . 1 1 1 1 PHE CB C 13 39.888 0.10 . 1 . . . . 1 PHE CB . 20018 1
11 . 1 1 1 1 PHE CD1 C 13 132.146 0.10 . 1 . . . . 1 PHE CD1 . 20018 1
12 . 1 1 1 1 PHE CD2 C 13 132.146 0.10 . 1 . . . . 1 PHE CD2 . 20018 1
13 . 1 1 1 1 PHE CE1 C 13 131.545 0.10 . 1 . . . . 1 PHE CE1 . 20018 1
14 . 1 1 1 1 PHE CE2 C 13 131.545 0.10 . 1 . . . . 1 PHE CE2 . 20018 1
15 . 1 1 1 1 PHE CZ C 13 130.091 0.10 . 1 . . . . 1 PHE CZ . 20018 1
16 . 1 1 2 2 LEU H H 1 8.362 0.01 . 1 . . . . 2 LEU HN . 20018 1
17 . 1 1 2 2 LEU HA H 1 4.204 0.01 . 1 . . . . 2 LEU HA . 20018 1
18 . 1 1 2 2 LEU HB2 H 1 1.877 0.01 . 2 . . . . 2 LEU HB2 . 20018 1
19 . 1 1 2 2 LEU HB3 H 1 1.612 0.01 . 2 . . . . 2 LEU HB3 . 20018 1
20 . 1 1 2 2 LEU HD11 H 1 0.866 0.01 . 2 . . . . 2 LEU MD1 . 20018 1
21 . 1 1 2 2 LEU HD12 H 1 0.866 0.01 . 2 . . . . 2 LEU MD1 . 20018 1
22 . 1 1 2 2 LEU HD13 H 1 0.866 0.01 . 2 . . . . 2 LEU MD1 . 20018 1
23 . 1 1 2 2 LEU HD21 H 1 0.809 0.01 . 2 . . . . 2 LEU MD2 . 20018 1
24 . 1 1 2 2 LEU HD22 H 1 0.809 0.01 . 2 . . . . 2 LEU MD2 . 20018 1
25 . 1 1 2 2 LEU HD23 H 1 0.809 0.01 . 2 . . . . 2 LEU MD2 . 20018 1
26 . 1 1 2 2 LEU HG H 1 1.251 0.01 . 1 . . . . 2 LEU HG . 20018 1
27 . 1 1 2 2 LEU CA C 13 56.767 0.10 . 1 . . . . 2 LEU CA . 20018 1
28 . 1 1 2 2 LEU CB C 13 39.948 0.10 . 1 . . . . 2 LEU CB . 20018 1
29 . 1 1 2 2 LEU CD1 C 13 25.805 0.10 . 2 . . . . 2 LEU CD1 . 20018 1
30 . 1 1 2 2 LEU CD2 C 13 23.425 0.10 . 2 . . . . 2 LEU CD2 . 20018 1
31 . 1 1 2 2 LEU CG C 13 26.852 0.10 . 1 . . . . 2 LEU CG . 20018 1
32 . 1 1 3 3 SER H H 1 8.129 0.01 . 1 . . . . 3 SER HN . 20018 1
33 . 1 1 3 3 SER HA H 1 4.175 0.01 . 1 . . . . 3 SER HA . 20018 1
34 . 1 1 3 3 SER HB2 H 1 3.813 0.01 . 2 . . . . 3 SER QB . 20018 1
35 . 1 1 3 3 SER HB3 H 1 3.813 0.01 . 2 . . . . 3 SER QB . 20018 1
36 . 1 1 3 3 SER CA C 13 61.163 0.10 . 1 . . . . 3 SER CA . 20018 1
37 . 1 1 3 3 SER CB C 13 63.012 0.10 . 1 . . . . 3 SER CB . 20018 1
38 . 1 1 4 4 HIS H H 1 8.346 0.01 . 1 . . . . 4 HIS HN . 20018 1
39 . 1 1 4 4 HIS HA H 1 4.669 0.01 . 1 . . . . 4 HIS HA . 20018 1
40 . 1 1 4 4 HIS HB2 H 1 3.421 0.01 . 2 . . . . 4 HIS HB2 . 20018 1
41 . 1 1 4 4 HIS HB3 H 1 3.262 0.01 . 2 . . . . 4 HIS HB3 . 20018 1
42 . 1 1 4 4 HIS HD2 H 1 7.477 0.01 . 1 . . . . 4 HIS HD2 . 20018 1
43 . 1 1 4 4 HIS HE1 H 1 8.600 0.01 . 1 . . . . 4 HIS HE1 . 20018 1
44 . 1 1 4 4 HIS CB C 13 28.092 0.10 . 1 . . . . 4 HIS CB . 20018 1
45 . 1 1 4 4 HIS CD2 C 13 120.459 0.10 . 1 . . . . 4 HIS CD2 . 20018 1
46 . 1 1 4 4 HIS CE1 C 13 136.943 0.10 . 1 . . . . 4 HIS CE1 . 20018 1
47 . 1 1 5 5 ILE H H 1 7.754 0.01 . 1 . . . . 5 ILE HN . 20018 1
48 . 1 1 5 5 ILE HA H 1 4.033 0.01 . 1 . . . . 5 ILE HA . 20018 1
49 . 1 1 5 5 ILE HB H 1 1.995 0.01 . 1 . . . . 5 ILE HB . 20018 1
50 . 1 1 5 5 ILE HD11 H 1 0.928 0.01 . 1 . . . . 5 ILE MD . 20018 1
51 . 1 1 5 5 ILE HD12 H 1 0.928 0.01 . 1 . . . . 5 ILE MD . 20018 1
52 . 1 1 5 5 ILE HD13 H 1 0.928 0.01 . 1 . . . . 5 ILE MD . 20018 1
53 . 1 1 5 5 ILE HG12 H 1 1.651 0.01 . 2 . . . . 5 ILE HG12 . 20018 1
54 . 1 1 5 5 ILE HG13 H 1 1.257 0.01 . 2 . . . . 5 ILE HG13 . 20018 1
55 . 1 1 5 5 ILE HG21 H 1 0.992 0.01 . 1 . . . . 5 ILE MG . 20018 1
56 . 1 1 5 5 ILE HG22 H 1 0.992 0.01 . 1 . . . . 5 ILE MG . 20018 1
57 . 1 1 5 5 ILE HG23 H 1 0.992 0.01 . 1 . . . . 5 ILE MG . 20018 1
58 . 1 1 5 5 ILE CA C 13 63.871 0.10 . 1 . . . . 5 ILE CA . 20018 1
59 . 1 1 5 5 ILE CB C 13 37.998 0.10 . 1 . . . . 5 ILE CB . 20018 1
60 . 1 1 5 5 ILE CD1 C 13 13.490 0.10 . 1 . . . . 5 ILE CD1 . 20018 1
61 . 1 1 5 5 ILE CG1 C 13 28.631 0.10 . 1 . . . . 5 ILE CG1 . 20018 1
62 . 1 1 5 5 ILE CG2 C 13 17.834 0.10 . 1 . . . . 5 ILE CG2 . 20018 1
63 . 1 1 6 6 ALA H H 1 8.361 0.01 . 1 . . . . 6 ALA HN . 20018 1
64 . 1 1 6 6 ALA HA H 1 4.048 0.01 . 1 . . . . 6 ALA HA . 20018 1
65 . 1 1 6 6 ALA HB1 H 1 1.501 0.01 . 1 . . . . 6 ALA MB . 20018 1
66 . 1 1 6 6 ALA HB2 H 1 1.501 0.01 . 1 . . . . 6 ALA MB . 20018 1
67 . 1 1 6 6 ALA HB3 H 1 1.501 0.01 . 1 . . . . 6 ALA MB . 20018 1
68 . 1 1 6 6 ALA CA C 13 55.675 0.10 . 1 . . . . 6 ALA CA . 20018 1
69 . 1 1 6 6 ALA CB C 13 18.348 0.10 . 1 . . . . 6 ALA CB . 20018 1
70 . 1 1 7 7 GLY H H 1 8.119 0.01 . 1 . . . . 7 GLY HN . 20018 1
71 . 1 1 7 7 GLY HA2 H 1 3.958 0.01 . 2 . . . . 7 GLY HA2 . 20018 1
72 . 1 1 7 7 GLY HA3 H 1 3.842 0.01 . 2 . . . . 7 GLY HA3 . 20018 1
73 . 1 1 7 7 GLY CA C 13 46.899 0.10 . 1 . . . . 7 GLY CA . 20018 1
74 . 1 1 8 8 PHE H H 1 7.887 0.01 . 1 . . . . 8 PHE HN . 20018 1
75 . 1 1 8 8 PHE HA H 1 4.422 0.01 . 1 . . . . 8 PHE HA . 20018 1
76 . 1 1 8 8 PHE HB2 H 1 3.337 0.01 . 2 . . . . 8 PHE HB2 . 20018 1
77 . 1 1 8 8 PHE HB3 H 1 3.225 0.01 . 2 . . . . 8 PHE HB3 . 20018 1
78 . 1 1 8 8 PHE HD1 H 1 7.250 0.01 . 3 . . . . 8 PHE QD . 20018 1
79 . 1 1 8 8 PHE HD2 H 1 7.250 0.01 . 3 . . . . 8 PHE QD . 20018 1
80 . 1 1 8 8 PHE HE1 H 1 7.276 0.01 . 3 . . . . 8 PHE QE . 20018 1
81 . 1 1 8 8 PHE HE2 H 1 7.276 0.01 . 3 . . . . 8 PHE QE . 20018 1
82 . 1 1 8 8 PHE HZ H 1 7.241 0.01 . 1 . . . . 8 PHE HZ . 20018 1
83 . 1 1 8 8 PHE CA C 13 60.872 0.10 . 1 . . . . 8 PHE CA . 20018 1
84 . 1 1 8 8 PHE CB C 13 39.535 0.10 . 1 . . . . 8 PHE CB . 20018 1
85 . 1 1 8 8 PHE CD1 C 13 131.923 0.10 . 3 . . . . 8 PHE CD1 . 20018 1
86 . 1 1 8 8 PHE CD2 C 13 131.923 0.10 . 3 . . . . 8 PHE CD2 . 20018 1
87 . 1 1 8 8 PHE CE1 C 13 131.241 0.10 . 3 . . . . 8 PHE CE1 . 20018 1
88 . 1 1 8 8 PHE CE2 C 13 131.241 0.10 . 3 . . . . 8 PHE CE2 . 20018 1
89 . 1 1 8 8 PHE CZ C 13 129.883 0.10 . 1 . . . . 8 PHE CZ . 20018 1
90 . 1 1 9 9 LEU H H 1 8.345 0.01 . 1 . . . . 9 LEU HN . 20018 1
91 . 1 1 9 9 LEU HA H 1 4.010 0.01 . 1 . . . . 9 LEU HA . 20018 1
92 . 1 1 9 9 LEU HB2 H 1 2.031 0.01 . 2 . . . . 9 LEU HB2 . 20018 1
93 . 1 1 9 9 LEU HB3 H 1 1.553 0.01 . 2 . . . . 9 LEU HB3 . 20018 1
94 . 1 1 9 9 LEU HD11 H 1 1.025 0.01 . 2 . . . . 9 LEU MD1 . 20018 1
95 . 1 1 9 9 LEU HD12 H 1 1.025 0.01 . 2 . . . . 9 LEU MD1 . 20018 1
96 . 1 1 9 9 LEU HD13 H 1 1.025 0.01 . 2 . . . . 9 LEU MD1 . 20018 1
97 . 1 1 9 9 LEU HD21 H 1 0.992 0.01 . 2 . . . . 9 LEU MD2 . 20018 1
98 . 1 1 9 9 LEU HD22 H 1 0.992 0.01 . 2 . . . . 9 LEU MD2 . 20018 1
99 . 1 1 9 9 LEU HD23 H 1 0.992 0.01 . 2 . . . . 9 LEU MD2 . 20018 1
100 . 1 1 9 9 LEU HG H 1 2.099 0.01 . 1 . . . . 9 LEU HG . 20018 1
101 . 1 1 9 9 LEU CA C 13 57.582 0.10 . 1 . . . . 9 LEU CA . 20018 1
102 . 1 1 9 9 LEU CB C 13 41.806 0.10 . 1 . . . . 9 LEU CB . 20018 1
103 . 1 1 9 9 LEU CD1 C 13 23.000 0.10 . 2 . . . . 9 LEU CD1 . 20018 1
104 . 1 1 9 9 LEU CD2 C 13 26.256 0.10 . 2 . . . . 9 LEU CD2 . 20018 1
105 . 1 1 9 9 LEU CG C 13 26.986 0.10 . 1 . . . . 9 LEU CG . 20018 1
106 . 1 1 10 10 SER H H 1 8.324 0.01 . 1 . . . . 10 SER HN . 20018 1
107 . 1 1 10 10 SER HA H 1 4.189 0.01 . 1 . . . . 10 SER HA . 20018 1
108 . 1 1 10 10 SER HB2 H 1 4.031 0.01 . 2 . . . . 10 SER HB2 . 20018 1
109 . 1 1 10 10 SER HB3 H 1 4.010 0.01 . 2 . . . . 10 SER HB3 . 20018 1
110 . 1 1 10 10 SER CA C 13 61.425 0.10 . 1 . . . . 10 SER CA . 20018 1
111 . 1 1 10 10 SER CB C 13 62.881 0.10 . 1 . . . . 10 SER CB . 20018 1
112 . 1 1 11 11 ASN H H 1 7.625 0.01 . 1 . . . . 11 ASN HN . 20018 1
113 . 1 1 11 11 ASN HA H 1 4.521 0.01 . 1 . . . . 11 ASN HA . 20018 1
114 . 1 1 11 11 ASN HB2 H 1 2.790 0.01 . 2 . . . . 11 ASN QB . 20018 1
115 . 1 1 11 11 ASN HB3 H 1 2.790 0.01 . 2 . . . . 11 ASN QB . 20018 1
116 . 1 1 11 11 ASN HD21 H 1 7.533 0.01 . 1 . . . . 11 ASN HD21 . 20018 1
117 . 1 1 11 11 ASN HD22 H 1 6.799 0.01 . 1 . . . . 11 ASN HD22 . 20018 1
118 . 1 1 11 11 ASN CA C 13 55.180 0.10 . 1 . . . . 11 ASN CA . 20018 1
119 . 1 1 11 11 ASN CB C 13 38.736 0.10 . 1 . . . . 11 ASN CB . 20018 1
120 . 1 1 12 12 LEU H H 1 7.568 0.01 . 1 . . . . 12 LEU HN . 20018 1
121 . 1 1 12 12 LEU HA H 1 3.966 0.01 . 1 . . . . 12 LEU HA . 20018 1
122 . 1 1 12 12 LEU HB2 H 1 1.240 0.01 . 2 . . . . 12 LEU HB2 . 20018 1
123 . 1 1 12 12 LEU HB3 H 1 1.045 0.01 . 2 . . . . 12 LEU HB3 . 20018 1
124 . 1 1 12 12 LEU HD11 H 1 0.670 0.01 . 2 . . . . 12 LEU MD1 . 20018 1
125 . 1 1 12 12 LEU HD12 H 1 0.670 0.01 . 2 . . . . 12 LEU MD1 . 20018 1
126 . 1 1 12 12 LEU HD13 H 1 0.670 0.01 . 2 . . . . 12 LEU MD1 . 20018 1
127 . 1 1 12 12 LEU HD21 H 1 0.601 0.01 . 2 . . . . 12 LEU MD2 . 20018 1
128 . 1 1 12 12 LEU HD22 H 1 0.601 0.01 . 2 . . . . 12 LEU MD2 . 20018 1
129 . 1 1 12 12 LEU HD23 H 1 0.601 0.01 . 2 . . . . 12 LEU MD2 . 20018 1
130 . 1 1 12 12 LEU HG H 1 1.152 0.01 . 1 . . . . 12 LEU HG . 20018 1
131 . 1 1 12 12 LEU CA C 13 57.014 0.10 . 1 . . . . 12 LEU CA . 20018 1
132 . 1 1 12 12 LEU CB C 13 42.702 0.10 . 1 . . . . 12 LEU CB . 20018 1
133 . 1 1 12 12 LEU CD1 C 13 24.530 0.10 . 2 . . . . 12 LEU CD1 . 20018 1
134 . 1 1 12 12 LEU CD2 C 13 24.307 0.10 . 2 . . . . 12 LEU CD2 . 20018 1
135 . 1 1 12 12 LEU CG C 13 26.490 0.10 . 1 . . . . 12 LEU CG . 20018 1
136 . 1 1 13 13 PHE H H 1 7.800 0.01 . 1 . . . . 13 PHE HN . 20018 1
137 . 1 1 13 13 PHE HA H 1 4.601 0.01 . 1 . . . . 13 PHE HA . 20018 1
138 . 1 1 13 13 PHE HB2 H 1 3.330 0.01 . 2 . . . . 13 PHE HB2 . 20018 1
139 . 1 1 13 13 PHE HB3 H 1 2.858 0.01 . 2 . . . . 13 PHE HB3 . 20018 1
140 . 1 1 13 13 PHE HD1 H 1 7.328 0.01 . 3 . . . . 13 PHE QD . 20018 1
141 . 1 1 13 13 PHE HD2 H 1 7.328 0.01 . 3 . . . . 13 PHE QD . 20018 1
142 . 1 1 13 13 PHE HE1 H 1 7.233 0.01 . 3 . . . . 13 PHE QE . 20018 1
143 . 1 1 13 13 PHE HE2 H 1 7.233 0.01 . 3 . . . . 13 PHE QE . 20018 1
144 . 1 1 13 13 PHE HZ H 1 7.126 0.01 . 1 . . . . 13 PHE HZ . 20018 1
145 . 1 1 13 13 PHE CB C 13 40.033 0.10 . 1 . . . . 13 PHE CB . 20018 1
146 . 1 1 13 13 PHE CD1 C 13 131.885 0.10 . 3 . . . . 13 PHE CD1 . 20018 1
147 . 1 1 13 13 PHE CD2 C 13 131.885 0.10 . 3 . . . . 13 PHE CD2 . 20018 1
148 . 1 1 13 13 PHE CE1 C 13 130.836 0.10 . 3 . . . . 13 PHE CE1 . 20018 1
149 . 1 1 13 13 PHE CE2 C 13 130.836 0.10 . 3 . . . . 13 PHE CE2 . 20018 1
150 . 1 1 13 13 PHE CZ C 13 129.020 0.10 . 1 . . . . 13 PHE CZ . 20018 1
151 . 1 1 14 14 NH2 HN1 H 1 7.210 0.01 . 1 . . . . 13 PHE HT1 . 20018 1
152 . 1 1 14 14 NH2 HN2 H 1 7.020 0.01 . 1 . . . . 13 PHE HT2 . 20018 1
stop_
save_