###################################
# 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 4273
_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_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one
_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 $sample_1 . 4273 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 ARG HA H 1 4.06 . . 1 . . . . . . . . 4273 1
2 . 1 1 1 1 ARG HB2 H 1 1.92 . . 1 . . . . . . . . 4273 1
3 . 1 1 1 1 ARG HB3 H 1 1.92 . . 1 . . . . . . . . 4273 1
4 . 1 1 1 1 ARG HG2 H 1 1.66 . . 1 . . . . . . . . 4273 1
5 . 1 1 1 1 ARG HG3 H 1 1.68 . . 1 . . . . . . . . 4273 1
6 . 1 1 1 1 ARG HD2 H 1 3.22 . . 1 . . . . . . . . 4273 1
7 . 1 1 1 1 ARG HD3 H 1 3.22 . . 1 . . . . . . . . 4273 1
8 . 1 1 1 1 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 1
9 . 1 1 2 2 GLU H H 1 8.85 . . 1 . . . . . . . . 4273 1
10 . 1 1 2 2 GLU HA H 1 4.39 . . 1 . . . . . . . . 4273 1
11 . 1 1 2 2 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4273 1
12 . 1 1 2 2 GLU HB3 H 1 2.01 . . 1 . . . . . . . . 4273 1
13 . 1 1 2 2 GLU HG2 H 1 2.46 . . 1 . . . . . . . . 4273 1
14 . 1 1 2 2 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 4273 1
15 . 1 1 3 3 ARG H H 1 8.59 . . 1 . . . . . . . . 4273 1
16 . 1 1 3 3 ARG HA H 1 4.29 . . 1 . . . . . . . . 4273 1
17 . 1 1 3 3 ARG HB2 H 1 1.81 . . 1 . . . . . . . . 4273 1
18 . 1 1 3 3 ARG HB3 H 1 1.75 . . 1 . . . . . . . . 4273 1
19 . 1 1 3 3 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 4273 1
20 . 1 1 3 3 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 4273 1
21 . 1 1 3 3 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 4273 1
22 . 1 1 3 3 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 4273 1
23 . 1 1 3 3 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1
24 . 1 1 4 4 ASP H H 1 8.37 . . 1 . . . . . . . . 4273 1
25 . 1 1 4 4 ASP HA H 1 4.59 . . 1 . . . . . . . . 4273 1
26 . 1 1 4 4 ASP HB2 H 1 2.76 . . 1 . . . . . . . . 4273 1
27 . 1 1 4 4 ASP HB3 H 1 2.76 . . 1 . . . . . . . . 4273 1
28 . 1 1 5 5 HIS H H 1 8.58 . . 1 . . . . . . . . 4273 1
29 . 1 1 5 5 HIS HA H 1 4.69 . . 1 . . . . . . . . 4273 1
30 . 1 1 5 5 HIS HB2 H 1 3.28 . . 1 . . . . . . . . 4273 1
31 . 1 1 5 5 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 1
32 . 1 1 5 5 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1
33 . 1 1 5 5 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1
34 . 1 1 6 6 GLU H H 1 8.33 . . 1 . . . . . . . . 4273 1
35 . 1 1 6 6 GLU HA H 1 4.31 . . 1 . . . . . . . . 4273 1
36 . 1 1 6 6 GLU HB2 H 1 2.05 . . 1 . . . . . . . . 4273 1
37 . 1 1 6 6 GLU HB3 H 1 1.96 . . 1 . . . . . . . . 4273 1
38 . 1 1 6 6 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 4273 1
39 . 1 1 6 6 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 4273 1
40 . 1 1 7 7 LEU H H 1 8.31 . . 1 . . . . . . . . 4273 1
41 . 1 1 7 7 LEU HA H 1 4.29 . . 1 . . . . . . . . 4273 1
42 . 1 1 7 7 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 4273 1
43 . 1 1 7 7 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 4273 1
44 . 1 1 7 7 LEU HG H 1 1.52 . . 1 . . . . . . . . 4273 1
45 . 1 1 7 7 LEU HD11 H 1 0.91 . . 1 . . . . . . . . 4273 1
46 . 1 1 7 7 LEU HD12 H 1 0.91 . . 1 . . . . . . . . 4273 1
47 . 1 1 7 7 LEU HD13 H 1 0.91 . . 1 . . . . . . . . 4273 1
48 . 1 1 7 7 LEU HD21 H 1 0.84 . . 1 . . . . . . . . 4273 1
49 . 1 1 7 7 LEU HD22 H 1 0.84 . . 1 . . . . . . . . 4273 1
50 . 1 1 7 7 LEU HD23 H 1 0.84 . . 1 . . . . . . . . 4273 1
51 . 1 1 8 8 ARG H H 1 8.28 . . 1 . . . . . . . . 4273 1
52 . 1 1 8 8 ARG HA H 1 4.27 . . 1 . . . . . . . . 4273 1
53 . 1 1 8 8 ARG HB2 H 1 1.75 . . 1 . . . . . . . . 4273 1
54 . 1 1 8 8 ARG HB3 H 1 1.71 . . 1 . . . . . . . . 4273 1
55 . 1 1 8 8 ARG HG2 H 1 1.58 . . 1 . . . . . . . . 4273 1
56 . 1 1 8 8 ARG HG3 H 1 1.58 . . 1 . . . . . . . . 4273 1
57 . 1 1 8 8 ARG HD2 H 1 3.16 . . 1 . . . . . . . . 4273 1
58 . 1 1 8 8 ARG HD3 H 1 3.16 . . 1 . . . . . . . . 4273 1
59 . 1 1 8 8 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1
60 . 1 1 9 9 HIS H H 1 8.48 . . 1 . . . . . . . . 4273 1
61 . 1 1 9 9 HIS HA H 1 4.70 . . 1 . . . . . . . . 4273 1
62 . 1 1 9 9 HIS HB2 H 1 3.25 . . 1 . . . . . . . . 4273 1
63 . 1 1 9 9 HIS HB3 H 1 3.13 . . 1 . . . . . . . . 4273 1
64 . 1 1 9 9 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1
65 . 1 1 9 9 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1
66 . 1 1 10 10 ARG H H 1 8.42 . . 1 . . . . . . . . 4273 1
67 . 1 1 10 10 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 1
68 . 1 1 10 10 ARG HB2 H 1 1.79 . . 1 . . . . . . . . 4273 1
69 . 1 1 10 10 ARG HB3 H 1 1.73 . . 1 . . . . . . . . 4273 1
70 . 1 1 10 10 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 4273 1
71 . 1 1 10 10 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 4273 1
72 . 1 1 10 10 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4273 1
73 . 1 1 10 10 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4273 1
74 . 1 1 10 10 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1
75 . 1 1 11 11 ARG H H 1 8.45 . . 1 . . . . . . . . 4273 1
76 . 1 1 11 11 ARG HA H 1 4.29 . . 1 . . . . . . . . 4273 1
77 . 1 1 11 11 ARG HB2 H 1 1.73 . . 1 . . . . . . . . 4273 1
78 . 1 1 11 11 ARG HB3 H 1 1.73 . . 1 . . . . . . . . 4273 1
79 . 1 1 11 11 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 4273 1
80 . 1 1 11 11 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 4273 1
81 . 1 1 11 11 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4273 1
82 . 1 1 11 11 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4273 1
83 . 1 1 11 11 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1
84 . 1 1 12 12 HIS H H 1 8.65 . . 1 . . . . . . . . 4273 1
85 . 1 1 12 12 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 1
86 . 1 1 12 12 HIS HB2 H 1 3.22 . . 1 . . . . . . . . 4273 1
87 . 1 1 12 12 HIS HB3 H 1 3.14 . . 1 . . . . . . . . 4273 1
88 . 1 1 12 12 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1
89 . 1 1 12 12 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1
90 . 1 1 13 13 HIS H H 1 8.67 . . 1 . . . . . . . . 4273 1
91 . 1 1 13 13 HIS HA H 1 4.61 . . 1 . . . . . . . . 4273 1
92 . 1 1 13 13 HIS HB2 H 1 3.22 . . 1 . . . . . . . . 4273 1
93 . 1 1 13 13 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 1
94 . 1 1 13 13 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1
95 . 1 1 13 13 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1
96 . 1 1 14 14 HIS H H 1 8.70 . . 1 . . . . . . . . 4273 1
97 . 1 1 14 14 HIS HA H 1 4.60 . . 1 . . . . . . . . 4273 1
98 . 1 1 14 14 HIS HB2 H 1 3.19 . . 1 . . . . . . . . 4273 1
99 . 1 1 14 14 HIS HB3 H 1 3.19 . . 1 . . . . . . . . 4273 1
100 . 1 1 14 14 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1
101 . 1 1 14 14 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1
102 . 1 1 15 15 GLN H H 1 8.49 . . 1 . . . . . . . . 4273 1
103 . 1 1 15 15 GLN HA H 1 4.29 . . 1 . . . . . . . . 4273 1
104 . 1 1 15 15 GLN HB2 H 1 2.05 . . 1 . . . . . . . . 4273 1
105 . 1 1 15 15 GLN HB3 H 1 1.96 . . 1 . . . . . . . . 4273 1
106 . 1 1 15 15 GLN HG2 H 1 2.34 . . 1 . . . . . . . . 4273 1
107 . 1 1 15 15 GLN HG3 H 1 2.34 . . 1 . . . . . . . . 4273 1
108 . 1 1 15 15 GLN HE21 H 1 7.52 . . 1 . . . . . . . . 4273 1
109 . 1 1 15 15 GLN HE22 H 1 6.87 . . 1 . . . . . . . . 4273 1
stop_
save_
###################################
# 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_two
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two
_Assigned_chem_shift_list.Entry_ID 4273
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one
_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
. . 2 $sample_2 . 4273 2
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 ARG HA H 1 4.09 . . 1 . . . . . . . . 4273 2
2 . 1 1 1 1 ARG HB2 H 1 1.99 . . 1 . . . . . . . . 4273 2
3 . 1 1 1 1 ARG HB3 H 1 1.99 . . 1 . . . . . . . . 4273 2
4 . 1 1 1 1 ARG HG2 H 1 1.74 . . 1 . . . . . . . . 4273 2
5 . 1 1 1 1 ARG HG3 H 1 1.74 . . 1 . . . . . . . . 4273 2
6 . 1 1 1 1 ARG HD2 H 1 3.26 . . 1 . . . . . . . . 4273 2
7 . 1 1 1 1 ARG HD3 H 1 3.26 . . 1 . . . . . . . . 4273 2
8 . 1 1 1 1 ARG HE H 1 7.30 . . 1 . . . . . . . . 4273 2
9 . 1 1 2 2 GLU H H 1 8.81 . . 1 . . . . . . . . 4273 2
10 . 1 1 2 2 GLU HA H 1 4.46 . . 1 . . . . . . . . 4273 2
11 . 1 1 2 2 GLU HB2 H 1 2.16 . . 1 . . . . . . . . 4273 2
12 . 1 1 2 2 GLU HB3 H 1 2.06 . . 1 . . . . . . . . 4273 2
13 . 1 1 2 2 GLU HG2 H 1 2.51 . . 1 . . . . . . . . 4273 2
14 . 1 1 2 2 GLU HG3 H 1 2.51 . . 1 . . . . . . . . 4273 2
15 . 1 1 3 3 ARG H H 1 8.51 . . 1 . . . . . . . . 4273 2
16 . 1 1 3 3 ARG HA H 1 4.34 . . 1 . . . . . . . . 4273 2
17 . 1 1 3 3 ARG HB2 H 1 1.87 . . 1 . . . . . . . . 4273 2
18 . 1 1 3 3 ARG HB3 H 1 1.82 . . 1 . . . . . . . . 4273 2
19 . 1 1 3 3 ARG HG2 H 1 1.69 . . 1 . . . . . . . . 4273 2
20 . 1 1 3 3 ARG HG3 H 1 1.69 . . 1 . . . . . . . . 4273 2
21 . 1 1 3 3 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 4273 2
22 . 1 1 3 3 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 4273 2
23 . 1 1 3 3 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 2
24 . 1 1 4 4 ASP H H 1 8.25 . . 1 . . . . . . . . 4273 2
25 . 1 1 4 4 ASP HA H 1 4.64 . . 1 . . . . . . . . 4273 2
26 . 1 1 4 4 ASP HB2 H 1 2.83 . . 1 . . . . . . . . 4273 2
27 . 1 1 4 4 ASP HB3 H 1 2.83 . . 1 . . . . . . . . 4273 2
28 . 1 1 5 5 HIS H H 1 8.44 . . 1 . . . . . . . . 4273 2
29 . 1 1 5 5 HIS HA H 1 4.70 . . 1 . . . . . . . . 4273 2
30 . 1 1 5 5 HIS HB2 H 1 3.33 . . 1 . . . . . . . . 4273 2
31 . 1 1 5 5 HIS HB3 H 1 3.25 . . 1 . . . . . . . . 4273 2
32 . 1 1 5 5 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2
33 . 1 1 5 5 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2
34 . 1 1 6 6 GLU H H 1 8.26 . . 1 . . . . . . . . 4273 2
35 . 1 1 6 6 GLU HA H 1 4.33 . . 1 . . . . . . . . 4273 2
36 . 1 1 6 6 GLU HB2 H 1 2.14 . . 1 . . . . . . . . 4273 2
37 . 1 1 6 6 GLU HB3 H 1 2.07 . . 1 . . . . . . . . 4273 2
38 . 1 1 6 6 GLU HG2 H 1 2.45 . . 1 . . . . . . . . 4273 2
39 . 1 1 6 6 GLU HG3 H 1 2.45 . . 1 . . . . . . . . 4273 2
40 . 1 1 7 7 LEU H H 1 8.11 . . 1 . . . . . . . . 4273 2
41 . 1 1 7 7 LEU HA H 1 4.33 . . 1 . . . . . . . . 4273 2
42 . 1 1 7 7 LEU HB2 H 1 1.68 . . 1 . . . . . . . . 4273 2
43 . 1 1 7 7 LEU HB3 H 1 1.68 . . 1 . . . . . . . . 4273 2
44 . 1 1 7 7 LEU HG H 1 1.60 . . 1 . . . . . . . . 4273 2
45 . 1 1 7 7 LEU HD11 H 1 0.95 . . 1 . . . . . . . . 4273 2
46 . 1 1 7 7 LEU HD12 H 1 0.95 . . 1 . . . . . . . . 4273 2
47 . 1 1 7 7 LEU HD13 H 1 0.95 . . 1 . . . . . . . . 4273 2
48 . 1 1 7 7 LEU HD21 H 1 0.89 . . 1 . . . . . . . . 4273 2
49 . 1 1 7 7 LEU HD22 H 1 0.89 . . 1 . . . . . . . . 4273 2
50 . 1 1 7 7 LEU HD23 H 1 0.89 . . 1 . . . . . . . . 4273 2
51 . 1 1 8 8 ARG H H 1 8.04 . . 1 . . . . . . . . 4273 2
52 . 1 1 8 8 ARG HA H 1 4.27 . . 1 . . . . . . . . 4273 2
53 . 1 1 8 8 ARG HB2 H 1 1.81 . . 1 . . . . . . . . 4273 2
54 . 1 1 8 8 ARG HB3 H 1 1.79 . . 1 . . . . . . . . 4273 2
55 . 1 1 8 8 ARG HG2 H 1 1.64 . . 1 . . . . . . . . 4273 2
56 . 1 1 8 8 ARG HG3 H 1 1.64 . . 1 . . . . . . . . 4273 2
57 . 1 1 8 8 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 4273 2
58 . 1 1 8 8 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 4273 2
59 . 1 1 8 8 ARG HE H 1 7.24 . . 1 . . . . . . . . 4273 2
60 . 1 1 9 9 HIS H H 1 8.25 . . 1 . . . . . . . . 4273 2
61 . 1 1 9 9 HIS HA H 1 4.74 . . 1 . . . . . . . . 4273 2
62 . 1 1 9 9 HIS HB2 H 1 3.33 . . 1 . . . . . . . . 4273 2
63 . 1 1 9 9 HIS HB3 H 1 3.20 . . 1 . . . . . . . . 4273 2
64 . 1 1 9 9 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2
65 . 1 1 9 9 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2
66 . 1 1 10 10 ARG H H 1 8.25 . . 1 . . . . . . . . 4273 2
67 . 1 1 10 10 ARG HA H 1 4.36 . . 1 . . . . . . . . 4273 2
68 . 1 1 10 10 ARG HB2 H 1 1.90 . . 1 . . . . . . . . 4273 2
69 . 1 1 10 10 ARG HB3 H 1 1.81 . . 1 . . . . . . . . 4273 2
70 . 1 1 10 10 ARG HG2 H 1 1.69 . . 1 . . . . . . . . 4273 2
71 . 1 1 10 10 ARG HG3 H 1 1.69 . . 1 . . . . . . . . 4273 2
72 . 1 1 10 10 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 2
73 . 1 1 10 10 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 2
74 . 1 1 10 10 ARG HE H 1 7.24 . . 1 . . . . . . . . 4273 2
75 . 1 1 11 11 ARG H H 1 8.27 . . 1 . . . . . . . . 4273 2
76 . 1 1 11 11 ARG HA H 1 4.32 . . 1 . . . . . . . . 4273 2
77 . 1 1 11 11 ARG HB2 H 1 1.84 . . 1 . . . . . . . . 4273 2
78 . 1 1 11 11 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 4273 2
79 . 1 1 11 11 ARG HG2 H 1 1.67 . . 1 . . . . . . . . 4273 2
80 . 1 1 11 11 ARG HG3 H 1 1.67 . . 1 . . . . . . . . 4273 2
81 . 1 1 11 11 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 2
82 . 1 1 11 11 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 2
83 . 1 1 11 11 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 2
84 . 1 1 12 12 HIS H H 1 8.44 . . 1 . . . . . . . . 4273 2
85 . 1 1 12 12 HIS HA H 1 4.74 . . 1 . . . . . . . . 4273 2
86 . 1 1 12 12 HIS HB2 H 1 3.27 . . 1 . . . . . . . . 4273 2
87 . 1 1 12 12 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 2
88 . 1 1 12 12 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2
89 . 1 1 12 12 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2
90 . 1 1 13 13 HIS H H 1 8.54 . . 1 . . . . . . . . 4273 2
91 . 1 1 13 13 HIS HA H 1 4.73 . . 1 . . . . . . . . 4273 2
92 . 1 1 13 13 HIS HB2 H 1 3.27 . . 1 . . . . . . . . 4273 2
93 . 1 1 13 13 HIS HB3 H 1 3.19 . . 1 . . . . . . . . 4273 2
94 . 1 1 13 13 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2
95 . 1 1 13 13 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2
96 . 1 1 14 14 HIS H H 1 8.60 . . 1 . . . . . . . . 4273 2
97 . 1 1 14 14 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 2
98 . 1 1 14 14 HIS HB2 H 1 3.25 . . 1 . . . . . . . . 4273 2
99 . 1 1 14 14 HIS HB3 H 1 3.25 . . 1 . . . . . . . . 4273 2
100 . 1 1 14 14 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2
101 . 1 1 14 14 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2
102 . 1 1 15 15 GLN H H 1 8.45 . . 1 . . . . . . . . 4273 2
103 . 1 1 15 15 GLN HA H 1 4.39 . . 1 . . . . . . . . 4273 2
104 . 1 1 15 15 GLN HB2 H 1 2.11 . . 1 . . . . . . . . 4273 2
105 . 1 1 15 15 GLN HB3 H 1 2.02 . . 1 . . . . . . . . 4273 2
106 . 1 1 15 15 GLN HG2 H 1 2.39 . . 1 . . . . . . . . 4273 2
107 . 1 1 15 15 GLN HG3 H 1 2.39 . . 1 . . . . . . . . 4273 2
108 . 1 1 15 15 GLN HE21 H 1 7.41 . . 1 . . . . . . . . 4273 2
109 . 1 1 15 15 GLN HE22 H 1 6.70 . . 1 . . . . . . . . 4273 2
stop_
save_
###################################
# 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_three
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three
_Assigned_chem_shift_list.Entry_ID 4273
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one
_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
. . 3 $sample_3 . 4273 3
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 ARG HA H 1 4.14 . . 1 . . . . . . . . 4273 3
2 . 1 1 1 1 ARG HB2 H 1 2.10 . . 1 . . . . . . . . 4273 3
3 . 1 1 1 1 ARG HB3 H 1 2.04 . . 1 . . . . . . . . 4273 3
4 . 1 1 1 1 ARG HG2 H 1 1.80 . . 1 . . . . . . . . 4273 3
5 . 1 1 1 1 ARG HG3 H 1 1.80 . . 1 . . . . . . . . 4273 3
6 . 1 1 1 1 ARG HD2 H 1 3.29 . . 1 . . . . . . . . 4273 3
7 . 1 1 1 1 ARG HD3 H 1 3.29 . . 1 . . . . . . . . 4273 3
8 . 1 1 1 1 ARG HE H 1 7.29 . . 1 . . . . . . . . 4273 3
9 . 1 1 2 2 GLU H H 1 8.80 . . 1 . . . . . . . . 4273 3
10 . 1 1 2 2 GLU HA H 1 4.45 . . 1 . . . . . . . . 4273 3
11 . 1 1 2 2 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 4273 3
12 . 1 1 2 2 GLU HB3 H 1 2.13 . . 1 . . . . . . . . 4273 3
13 . 1 1 2 2 GLU HG2 H 1 2.55 . . 1 . . . . . . . . 4273 3
14 . 1 1 2 2 GLU HG3 H 1 2.55 . . 1 . . . . . . . . 4273 3
15 . 1 1 3 3 ARG H H 1 8.44 . . 1 . . . . . . . . 4273 3
16 . 1 1 3 3 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3
17 . 1 1 3 3 ARG HB2 H 1 1.92 . . 1 . . . . . . . . 4273 3
18 . 1 1 3 3 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 4273 3
19 . 1 1 3 3 ARG HG2 H 1 1.75 . . 1 . . . . . . . . 4273 3
20 . 1 1 3 3 ARG HG3 H 1 1.73 . . 1 . . . . . . . . 4273 3
21 . 1 1 3 3 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 4273 3
22 . 1 1 3 3 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 4273 3
23 . 1 1 3 3 ARG HE H 1 7.18 . . 1 . . . . . . . . 4273 3
24 . 1 1 4 4 ASP H H 1 8.17 . . 1 . . . . . . . . 4273 3
25 . 1 1 4 4 ASP HA H 1 4.63 . . 1 . . . . . . . . 4273 3
26 . 1 1 4 4 ASP HB2 H 1 2.92 . . 1 . . . . . . . . 4273 3
27 . 1 1 4 4 ASP HB3 H 1 2.92 . . 1 . . . . . . . . 4273 3
28 . 1 1 5 5 HIS H H 1 8.31 . . 1 . . . . . . . . 4273 3
29 . 1 1 5 5 HIS HA H 1 4.63 . . 1 . . . . . . . . 4273 3
30 . 1 1 5 5 HIS HB2 H 1 3.41 . . 1 . . . . . . . . 4273 3
31 . 1 1 5 5 HIS HB3 H 1 3.34 . . 1 . . . . . . . . 4273 3
32 . 1 1 5 5 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3
33 . 1 1 5 5 HIS HE1 H 1 7.36 . . 1 . . . . . . . . 4273 3
34 . 1 1 6 6 GLU H H 1 8.22 . . 1 . . . . . . . . 4273 3
35 . 1 1 6 6 GLU HA H 1 4.31 . . 1 . . . . . . . . 4273 3
36 . 1 1 6 6 GLU HB2 H 1 2.21 . . 1 . . . . . . . . 4273 3
37 . 1 1 6 6 GLU HB3 H 1 2.21 . . 1 . . . . . . . . 4273 3
38 . 1 1 6 6 GLU HG2 H 1 2.54 . . 1 . . . . . . . . 4273 3
39 . 1 1 6 6 GLU HG3 H 1 2.54 . . 1 . . . . . . . . 4273 3
40 . 1 1 7 7 LEU H H 1 8.05 . . 1 . . . . . . . . 4273 3
41 . 1 1 7 7 LEU HA H 1 4.26 . . 1 . . . . . . . . 4273 3
42 . 1 1 7 7 LEU HB2 H 1 1.79 . . 1 . . . . . . . . 4273 3
43 . 1 1 7 7 LEU HB3 H 1 1.79 . . 1 . . . . . . . . 4273 3
44 . 1 1 7 7 LEU HG H 1 1.67 . . 1 . . . . . . . . 4273 3
45 . 1 1 7 7 LEU HD11 H 1 0.99 . . 1 . . . . . . . . 4273 3
46 . 1 1 7 7 LEU HD12 H 1 0.99 . . 1 . . . . . . . . 4273 3
47 . 1 1 7 7 LEU HD13 H 1 0.99 . . 1 . . . . . . . . 4273 3
48 . 1 1 7 7 LEU HD21 H 1 0.94 . . 1 . . . . . . . . 4273 3
49 . 1 1 7 7 LEU HD22 H 1 0.94 . . 1 . . . . . . . . 4273 3
50 . 1 1 7 7 LEU HD23 H 1 0.94 . . 1 . . . . . . . . 4273 3
51 . 1 1 8 8 ARG H H 1 7.94 . . 1 . . . . . . . . 4273 3
52 . 1 1 8 8 ARG HA H 1 4.22 . . 1 . . . . . . . . 4273 3
53 . 1 1 8 8 ARG HB2 H 1 1.88 . . 1 . . . . . . . . 4273 3
54 . 1 1 8 8 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 4273 3
55 . 1 1 8 8 ARG HG2 H 1 1.67 . . 1 . . . . . . . . 4273 3
56 . 1 1 8 8 ARG HG3 H 1 1.67 . . 1 . . . . . . . . 4273 3
57 . 1 1 8 8 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 3
58 . 1 1 8 8 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 3
59 . 1 1 8 8 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 3
60 . 1 1 9 9 HIS H H 1 8.14 . . 1 . . . . . . . . 4273 3
61 . 1 1 9 9 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 3
62 . 1 1 9 9 HIS HB2 H 1 3.42 . . 1 . . . . . . . . 4273 3
63 . 1 1 9 9 HIS HB3 H 1 3.29 . . 1 . . . . . . . . 4273 3
64 . 1 1 9 9 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3
65 . 1 1 9 9 HIS HE1 H 1 7.32 . . 1 . . . . . . . . 4273 3
66 . 1 1 10 10 ARG H H 1 8.22 . . 1 . . . . . . . . 4273 3
67 . 1 1 10 10 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3
68 . 1 1 10 10 ARG HB2 H 1 1.98 . . 1 . . . . . . . . 4273 3
69 . 1 1 10 10 ARG HB3 H 1 1.92 . . 1 . . . . . . . . 4273 3
70 . 1 1 10 10 ARG HG2 H 1 1.80 . . 1 . . . . . . . . 4273 3
71 . 1 1 10 10 ARG HG3 H 1 1.73 . . 1 . . . . . . . . 4273 3
72 . 1 1 10 10 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 4273 3
73 . 1 1 10 10 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 4273 3
74 . 1 1 10 10 ARG HE H 1 7.23 . . 1 . . . . . . . . 4273 3
75 . 1 1 11 11 ARG H H 1 8.19 . . 1 . . . . . . . . 4273 3
76 . 1 1 11 11 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3
77 . 1 1 11 11 ARG HB2 H 1 1.89 . . 1 . . . . . . . . 4273 3
78 . 1 1 11 11 ARG HB3 H 1 1.84 . . 1 . . . . . . . . 4273 3
79 . 1 1 11 11 ARG HG2 H 1 1.73 . . 1 . . . . . . . . 4273 3
80 . 1 1 11 11 ARG HG3 H 1 1.68 . . 1 . . . . . . . . 4273 3
81 . 1 1 11 11 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 3
82 . 1 1 11 11 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 3
83 . 1 1 11 11 ARG HE H 1 7.20 . . 1 . . . . . . . . 4273 3
84 . 1 1 12 12 HIS H H 1 8.24 . . 1 . . . . . . . . 4273 3
85 . 1 1 12 12 HIS HA H 1 4.71 . . 1 . . . . . . . . 4273 3
86 . 1 1 12 12 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3
87 . 1 1 12 12 HIS HB3 H 1 3.21 . . 1 . . . . . . . . 4273 3
88 . 1 1 12 12 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3
89 . 1 1 12 12 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3
90 . 1 1 13 13 HIS H H 1 8.35 . . 1 . . . . . . . . 4273 3
91 . 1 1 13 13 HIS HA H 1 4.71 . . 1 . . . . . . . . 4273 3
92 . 1 1 13 13 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3
93 . 1 1 13 13 HIS HB3 H 1 3.22 . . 1 . . . . . . . . 4273 3
94 . 1 1 13 13 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3
95 . 1 1 13 13 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3
96 . 1 1 14 14 HIS H H 1 8.42 . . 1 . . . . . . . . 4273 3
97 . 1 1 14 14 HIS HA H 1 4.69 . . 1 . . . . . . . . 4273 3
98 . 1 1 14 14 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3
99 . 1 1 14 14 HIS HB3 H 1 3.27 . . 1 . . . . . . . . 4273 3
100 . 1 1 14 14 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3
101 . 1 1 14 14 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3
102 . 1 1 15 15 GLN H H 1 8.38 . . 1 . . . . . . . . 4273 3
103 . 1 1 15 15 GLN HA H 1 4.42 . . 1 . . . . . . . . 4273 3
104 . 1 1 15 15 GLN HB2 H 1 2.17 . . 1 . . . . . . . . 4273 3
105 . 1 1 15 15 GLN HB3 H 1 2.06 . . 1 . . . . . . . . 4273 3
106 . 1 1 15 15 GLN HG2 H 1 2.44 . . 1 . . . . . . . . 4273 3
107 . 1 1 15 15 GLN HG3 H 1 2.44 . . 1 . . . . . . . . 4273 3
108 . 1 1 15 15 GLN HE21 H 1 7.21 . . 1 . . . . . . . . 4273 3
109 . 1 1 15 15 GLN HE22 H 1 6.49 . . 1 . . . . . . . . 4273 3
stop_
save_