###################################
# 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_ar1446_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode ar1446_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 19102
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $ar1446_sample_conditions
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $methanol
_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 '2D DQF-COSY' . . . 19102 1
2 '2D 1H-1H TOCSY' . . . 19102 1
3 '2D 1H-1H NOESY' . . . 19102 1
4 '2D 1H-13C HSQC' . . . 19102 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 CYS HA H 1 4.16 0.01 . 1 . . . A 1 CYS HA . 19102 1
2 . 1 1 1 1 CYS HB2 H 1 3.13 0.01 . 2 . . . A 1 CYS HB2 . 19102 1
3 . 1 1 1 1 CYS HB3 H 1 2.98 0.01 . 2 . . . A 1 CYS HB3 . 19102 1
4 . 1 1 1 1 CYS CA C 13 52.48 0.02 . 1 . . . A 1 CYS CA . 19102 1
5 . 1 1 1 1 CYS CB C 13 40.25 0.02 . 1 . . . A 1 CYS CB . 19102 1
6 . 1 1 2 2 CYS H H 1 8.81 0.01 . 1 . . . A 2 CYS H . 19102 1
7 . 1 1 2 2 CYS HA H 1 4.73 0.01 . 1 . . . A 2 CYS HA . 19102 1
8 . 1 1 2 2 CYS HB2 H 1 3.47 0.01 . 2 . . . A 2 CYS HB2 . 19102 1
9 . 1 1 2 2 CYS HB3 H 1 3.35 0.01 . 2 . . . A 2 CYS HB3 . 19102 1
10 . 1 1 2 2 CYS CA C 13 56.43 0.02 . 1 . . . A 2 CYS CA . 19102 1
11 . 1 1 2 2 CYS CB C 13 45.09 0.02 . 1 . . . A 2 CYS CB . 19102 1
12 . 1 1 3 3 ARG H H 1 8.93 0.01 . 1 . . . A 3 ARG H . 19102 1
13 . 1 1 3 3 ARG HA H 1 4.40 0.01 . 1 . . . A 3 ARG HA . 19102 1
14 . 1 1 3 3 ARG HB2 H 1 1.85 0.01 . 2 . . . A 3 ARG HB2 . 19102 1
15 . 1 1 3 3 ARG HB3 H 1 1.73 0.01 . 2 . . . A 3 ARG HB3 . 19102 1
16 . 1 1 3 3 ARG HG2 H 1 1.70 0.01 . 2 . . . A 3 ARG HG2 . 19102 1
17 . 1 1 3 3 ARG HG3 H 1 1.64 0.01 . 2 . . . A 3 ARG HG3 . 19102 1
18 . 1 1 3 3 ARG HD2 H 1 3.20 0.01 . 2 . . . A 3 ARG HD2 . 19102 1
19 . 1 1 3 3 ARG HD3 H 1 3.16 0.01 . 2 . . . A 3 ARG HD3 . 19102 1
20 . 1 1 3 3 ARG CA C 13 55.15 0.02 . 1 . . . A 3 ARG CA . 19102 1
21 . 1 1 3 3 ARG CB C 13 30.39 0.02 . 1 . . . A 3 ARG CB . 19102 1
22 . 1 1 3 3 ARG CG C 13 26.40 0.02 . 1 . . . A 3 ARG CG . 19102 1
23 . 1 1 3 3 ARG CD C 13 41.63 0.02 . 1 . . . A 3 ARG CD . 19102 1
24 . 1 1 4 4 LEU H H 1 8.00 0.01 . 1 . . . A 4 LEU H . 19102 1
25 . 1 1 4 4 LEU HA H 1 4.32 0.01 . 1 . . . A 4 LEU HA . 19102 1
26 . 1 1 4 4 LEU HB2 H 1 1.69 0.01 . 2 . . . A 4 LEU HB2 . 19102 1
27 . 1 1 4 4 LEU HB3 H 1 1.63 0.01 . 2 . . . A 4 LEU HB3 . 19102 1
28 . 1 1 4 4 LEU HG H 1 1.63 0.01 . 2 . . . A 4 LEU HG . 19102 1
29 . 1 1 4 4 LEU HD11 H 1 0.95 0.01 . 1 . . . A 4 LEU HD11 . 19102 1
30 . 1 1 4 4 LEU HD12 H 1 0.95 0.01 . 1 . . . A 4 LEU HD12 . 19102 1
31 . 1 1 4 4 LEU HD13 H 1 0.95 0.01 . 1 . . . A 4 LEU HD13 . 19102 1
32 . 1 1 4 4 LEU HD21 H 1 0.93 0.01 . 1 . . . A 4 LEU HD21 . 19102 1
33 . 1 1 4 4 LEU HD22 H 1 0.93 0.01 . 1 . . . A 4 LEU HD22 . 19102 1
34 . 1 1 4 4 LEU HD23 H 1 0.93 0.01 . 1 . . . A 4 LEU HD23 . 19102 1
35 . 1 1 4 4 LEU CA C 13 53.81 0.02 . 1 . . . A 4 LEU CA . 19102 1
36 . 1 1 4 4 LEU CB C 13 41.62 0.02 . 1 . . . A 4 LEU CB . 19102 1
37 . 1 1 4 4 LEU CG C 13 25.72 0.02 . 1 . . . A 4 LEU CG . 19102 1
38 . 1 1 4 4 LEU CD1 C 13 23.10 0.02 . 1 . . . A 4 LEU CD1 . 19102 1
39 . 1 1 4 4 LEU CD2 C 13 21.47 0.02 . 1 . . . A 4 LEU CD2 . 19102 1
40 . 1 1 5 5 ALA H H 1 7.99 0.01 . 1 . . . A 5 ALA H . 19102 1
41 . 1 1 5 5 ALA HA H 1 4.168 0.01 . 1 . . . A 5 ALA HA . 19102 1
42 . 1 1 5 5 ALA HB1 H 1 1.31 0.01 . 1 . . . A 5 ALA HB1 . 19102 1
43 . 1 1 5 5 ALA HB2 H 1 1.31 0.01 . 1 . . . A 5 ALA HB2 . 19102 1
44 . 1 1 5 5 ALA HB3 H 1 1.31 0.01 . 1 . . . A 5 ALA HB3 . 19102 1
45 . 1 1 5 5 ALA CA C 13 50.08 0.02 . 1 . . . A 5 ALA CA . 19102 1
46 . 1 1 5 5 ALA CB C 13 16.98 0.02 . 1 . . . A 5 ALA CB . 19102 1
47 . 1 1 6 6 CYS H H 1 8.18 0.01 . 1 . . . A 6 CYS H . 19102 1
48 . 1 1 6 6 CYS HA H 1 5.13 0.01 . 1 . . . A 6 CYS HA . 19102 1
49 . 1 1 6 6 CYS HB2 H 1 3.25 0.01 . 2 . . . A 6 CYS HB2 . 19102 1
50 . 1 1 6 6 CYS HB3 H 1 3.07 0.01 . 2 . . . A 6 CYS HB3 . 19102 1
51 . 1 1 6 6 CYS CA C 13 54.20 0.02 . 1 . . . A 6 CYS CA . 19102 1
52 . 1 1 6 6 CYS CB C 13 40.85 0.02 . 1 . . . A 6 CYS CB . 19102 1
53 . 1 1 7 7 GLY H H 1 8.350 0.01 . 1 . . . A 7 GLY H . 19102 1
54 . 1 1 7 7 GLY HA2 H 1 4.38 0.01 . 2 . . . A 7 GLY HA2 . 19102 1
55 . 1 1 7 7 GLY HA3 H 1 3.80 0.01 . 2 . . . A 7 GLY HA3 . 19102 1
56 . 1 1 7 7 GLY CA C 13 43.32 0.02 . 1 . . . A 7 GLY CA . 19102 1
57 . 1 1 8 8 LEU H H 1 8.98 0.01 . 1 . . . A 8 LEU H . 19102 1
58 . 1 1 8 8 LEU HA H 1 3.99 0.01 . 1 . . . A 8 LEU HA . 19102 1
59 . 1 1 8 8 LEU HB2 H 1 1.61 0.01 . 2 . . . A 8 LEU HB2 . 19102 1
60 . 1 1 8 8 LEU HB3 H 1 1.61 0.01 . 2 . . . A 8 LEU HB3 . 19102 1
61 . 1 1 8 8 LEU HG H 1 1.72 0.01 . 1 . . . A 8 LEU HG . 19102 1
62 . 1 1 8 8 LEU HD11 H 1 0.96 0.01 . 2 . . . A 8 LEU HD11 . 19102 1
63 . 1 1 8 8 LEU HD12 H 1 0.96 0.01 . 2 . . . A 8 LEU HD12 . 19102 1
64 . 1 1 8 8 LEU HD13 H 1 0.96 0.01 . 2 . . . A 8 LEU HD13 . 19102 1
65 . 1 1 8 8 LEU HD21 H 1 0.89 0.01 . 2 . . . A 8 LEU HD21 . 19102 1
66 . 1 1 8 8 LEU HD22 H 1 0.89 0.01 . 2 . . . A 8 LEU HD22 . 19102 1
67 . 1 1 8 8 LEU HD23 H 1 0.89 0.01 . 2 . . . A 8 LEU HD23 . 19102 1
68 . 1 1 8 8 LEU CA C 13 56.41 0.02 . 1 . . . A 8 LEU CA . 19102 1
69 . 1 1 8 8 LEU CB C 13 40.72 0.02 . 1 . . . A 8 LEU CB . 19102 1
70 . 1 1 8 8 LEU CG C 13 25.47 0.02 . 1 . . . A 8 LEU CG . 19102 1
71 . 1 1 8 8 LEU CD1 C 13 22.705 0.02 . 2 . . . A 8 LEU CD1 . 19102 1
72 . 1 1 8 8 LEU CD2 C 13 21.76 0.02 . 2 . . . A 8 LEU CD2 . 19102 1
73 . 1 1 9 9 GLY H H 1 8.38 0.01 . 1 . . . A 9 GLY H . 19102 1
74 . 1 1 9 9 GLY HA2 H 1 4.14 0.01 . 2 . . . A 9 GLY HA3 . 19102 1
75 . 1 1 9 9 GLY HA3 H 1 3.60 0.01 . 2 . . . A 9 GLY HA3 . 19102 1
76 . 1 1 9 9 GLY CA C 13 43.34 0.02 . 1 . . . A 9 GLY CA . 19102 1
77 . 1 1 10 10 CYS H H 1 7.41 0.01 . 1 . . . A 10 CYS H . 19102 1
78 . 1 1 10 10 CYS HA H 1 4.61 0.01 . 1 . . . A 10 CYS HA . 19102 1
79 . 1 1 10 10 CYS HB2 H 1 3.57 0.01 . 2 . . . A 10 CYS HB2 . 19102 1
80 . 1 1 10 10 CYS HB3 H 1 2.48 0.01 . 2 . . . A 10 CYS HB3 . 19102 1
81 . 1 1 10 10 CYS CA C 13 57.67 0.02 . 1 . . . A 10 CYS CA . 19102 1
82 . 1 1 10 10 CYS CB C 13 36.24 0.02 . 1 . . . A 10 CYS CB . 19102 1
83 . 1 1 11 11 HIS H H 1 8.33 0.01 . 1 . . . A 11 HIS H . 19102 1
84 . 1 1 11 11 HIS HA H 1 4.79 0.01 . 1 . . . A 11 HIS HA . 19102 1
85 . 1 1 11 11 HIS HB2 H 1 3.61 0.01 . 2 . . . A 11 HIS HB2 . 19102 1
86 . 1 1 11 11 HIS HB3 H 1 3.15 0.01 . 2 . . . A 11 HIS HB3 . 19102 1
87 . 1 1 11 11 HIS HD2 H 1 7.40 0.01 . 1 . . . A 11 HIS HD2 . 19102 1
88 . 1 1 11 11 HIS HE1 H 1 8.78 0.01 . 1 . . . A 11 HIS HE1 . 19102 1
89 . 1 1 11 11 HIS CA C 13 52.09 0.02 . 1 . . . A 11 HIS CA . 19102 1
90 . 1 1 11 11 HIS CB C 13 26.51 0.02 . 1 . . . A 11 HIS CB . 19102 1
91 . 1 1 12 12 HYP CA C 13 58.72 0.02 . 1 . . . A 12 HYP CA . 19102 1
92 . 1 1 12 12 HYP CB C 13 41.92 0.02 . 1 . . . A 12 HYP CB . 19102 1
93 . 1 1 12 12 HYP CD C 13 56.81 0.02 . 1 . . . A 12 HYP CD . 19102 1
94 . 1 1 12 12 HYP CG C 13 68.76 0.02 . 1 . . . A 12 HYP CG . 19102 1
95 . 1 1 12 12 HYP HA H 1 4.87 0.01 . 1 . . . A 12 HYP HA . 19102 1
96 . 1 1 12 12 HYP HB2 H 1 2.60 0.01 . 2 . . . A 12 HYP HB2 . 19102 1
97 . 1 1 12 12 HYP HB3 H 1 2.16 0.01 . 2 . . . A 12 HYP HB3 . 19102 1
98 . 1 1 12 12 HYP HD22 H 1 3.77 0.01 . 2 . . . A 12 HYP HD22 . 19102 1
99 . 1 1 12 12 HYP HD23 H 1 3.55 0.01 . 2 . . . A 12 HYP HD23 . 19102 1
100 . 1 1 12 12 HYP HG H 1 4.46 0.01 . 1 . . . A 12 HYP HG . 19102 1
101 . 1 1 13 13 CYS H H 1 9.57 0.01 . 1 . . . A 13 CYS H . 19102 1
102 . 1 1 13 13 CYS HA H 1 5.09 0.01 . 1 . . . A 13 CYS HA . 19102 1
103 . 1 1 13 13 CYS HB2 H 1 3.36 0.01 . 2 . . . A 13 CYS HB2 . 19102 1
104 . 1 1 13 13 CYS HB3 H 1 3.21 0.01 . 2 . . . A 13 CYS HB3 . 19102 1
105 . 1 1 13 13 CYS CA C 13 54.25 0.02 . 1 . . . A 13 CYS CA . 19102 1
106 . 1 1 13 13 CYS CB C 13 39.49 0.02 . 1 . . . A 13 CYS CB . 19102 1
107 . 1 1 14 14 CYS HA H 1 4.64 0.01 . 1 . . . A 14 CYS HA . 19102 1
108 . 1 1 14 14 CYS HB2 H 1 2.92 0.01 . 2 . . . A 14 CYS HB2 . 19102 1
109 . 1 1 14 14 CYS HB3 H 1 3.14 0.01 . 2 . . . A 14 CYS HB3 . 19102 1
110 . 1 1 14 14 CYS CA C 13 53.06 0.02 . 1 . . . A 14 CYS CA . 19102 1
111 . 1 1 14 14 CYS CB C 13 40.26 0.02 . 1 . . . A 14 CYS CB . 19102 1
112 . 1 1 15 15 NH2 HN1 H 1 7.64 0.01 . 1 . . . A 15 NH2 HN1 . 19102 1
113 . 1 1 15 15 NH2 HN2 H 1 7.25 0.01 . 1 . . . A 15 NH2 HN2 . 19102 1
stop_
save_