###################################
# 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_chemical_shift_PW2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2
_Assigned_chem_shift_list.Entry_ID 5494
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conds
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $PW2_1 . 5494 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 HIS H H 1 7.97 . . 1 . . . . . . . . 5494 1
2 . 1 1 1 1 HIS HA H 1 4.22 . . 1 . . . . . . . . 5494 1
3 . 1 1 1 1 HIS HB3 H 1 3.24 . . 2 . . . . . . . . 5494 1
4 . 1 1 1 1 HIS HB2 H 1 3.12 . . 2 . . . . . . . . 5494 1
5 . 1 1 2 2 PRO HA H 1 4.54 . . 1 . . . . . . . . 5494 1
6 . 1 1 2 2 PRO HB3 H 1 2.38 . . 1 . . . . . . . . 5494 1
7 . 1 1 2 2 PRO HB2 H 1 2.38 . . 1 . . . . . . . . 5494 1
8 . 1 1 2 2 PRO HG3 H 1 2.02 . . 2 . . . . . . . . 5494 1
9 . 1 1 2 2 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 5494 1
10 . 1 1 2 2 PRO HD3 H 1 3.79 . . 2 . . . . . . . . 5494 1
11 . 1 1 2 2 PRO HD2 H 1 3.48 . . 2 . . . . . . . . 5494 1
12 . 1 1 3 3 LEU H H 1 8.61 . . 1 . . . . . . . . 5494 1
13 . 1 1 3 3 LEU HA H 1 4.38 . . 1 . . . . . . . . 5494 1
14 . 1 1 3 3 LEU HB3 H 1 1.64 . . 1 . . . . . . . . 5494 1
15 . 1 1 3 3 LEU HB2 H 1 1.64 . . 1 . . . . . . . . 5494 1
16 . 1 1 3 3 LEU HD11 H 1 0.92 . . 2 . . . . . . . . 5494 1
17 . 1 1 3 3 LEU HD12 H 1 0.92 . . 2 . . . . . . . . 5494 1
18 . 1 1 3 3 LEU HD13 H 1 0.92 . . 2 . . . . . . . . 5494 1
19 . 1 1 4 4 LYS H H 1 8.27 . . 1 . . . . . . . . 5494 1
20 . 1 1 4 4 LYS HA H 1 4.21 . . 1 . . . . . . . . 5494 1
21 . 1 1 4 4 LYS HB3 H 1 1.70 . . 1 . . . . . . . . 5494 1
22 . 1 1 4 4 LYS HB2 H 1 1.70 . . 1 . . . . . . . . 5494 1
23 . 1 1 4 4 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 5494 1
24 . 1 1 4 4 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 5494 1
25 . 1 1 4 4 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 5494 1
26 . 1 1 4 4 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 5494 1
27 . 1 1 4 4 LYS HE3 H 1 2.89 . . 1 . . . . . . . . 5494 1
28 . 1 1 4 4 LYS HE2 H 1 2.89 . . 1 . . . . . . . . 5494 1
29 . 1 1 5 5 GLN H H 1 8.21 . . 1 . . . . . . . . 5494 1
30 . 1 1 5 5 GLN HA H 1 4.17 . . 1 . . . . . . . . 5494 1
31 . 1 1 5 5 GLN HB3 H 1 1.72 . . 1 . . . . . . . . 5494 1
32 . 1 1 5 5 GLN HB2 H 1 1.72 . . 1 . . . . . . . . 5494 1
33 . 1 1 5 5 GLN HG3 H 1 2.09 . . 1 . . . . . . . . 5494 1
34 . 1 1 5 5 GLN HG2 H 1 2.09 . . 1 . . . . . . . . 5494 1
35 . 1 1 6 6 TYR H H 1 8.12 . . 1 . . . . . . . . 5494 1
36 . 1 1 6 6 TYR HA H 1 4.23 . . 1 . . . . . . . . 5494 1
37 . 1 1 6 6 TYR HB3 H 1 2.71 . . 1 . . . . . . . . 5494 1
38 . 1 1 6 6 TYR HB2 H 1 2.71 . . 1 . . . . . . . . 5494 1
39 . 1 1 6 6 TYR HD1 H 1 6.98 . . 1 . . . . . . . . 5494 1
40 . 1 1 6 6 TYR HE1 H 1 6.80 . . 1 . . . . . . . . 5494 1
41 . 1 1 6 6 TYR HE2 H 1 6.80 . . 1 . . . . . . . . 5494 1
42 . 1 1 6 6 TYR HD2 H 1 6.98 . . 1 . . . . . . . . 5494 1
43 . 1 1 7 7 TRP H H 1 7.62 . . 1 . . . . . . . . 5494 1
44 . 1 1 7 7 TRP HA H 1 4.53 . . 1 . . . . . . . . 5494 1
45 . 1 1 7 7 TRP HB3 H 1 3.22 . . 2 . . . . . . . . 5494 1
46 . 1 1 7 7 TRP HB2 H 1 3.12 . . 2 . . . . . . . . 5494 1
47 . 1 1 7 7 TRP HD1 H 1 7.24 . . 1 . . . . . . . . 5494 1
48 . 1 1 7 7 TRP HE1 H 1 10.21 . . 1 . . . . . . . . 5494 1
49 . 1 1 8 8 TRP H H 1 7.45 . . 1 . . . . . . . . 5494 1
50 . 1 1 8 8 TRP HA H 1 4.41 . . 1 . . . . . . . . 5494 1
51 . 1 1 8 8 TRP HB3 H 1 3.04 . . 2 . . . . . . . . 5494 1
52 . 1 1 8 8 TRP HB2 H 1 2.79 . . 2 . . . . . . . . 5494 1
53 . 1 1 8 8 TRP HD1 H 1 7.02 . . 1 . . . . . . . . 5494 1
54 . 1 1 8 8 TRP HE1 H 1 10.10 . . 1 . . . . . . . . 5494 1
55 . 1 1 9 9 ARG H H 1 7.52 . . 1 . . . . . . . . 5494 1
56 . 1 1 9 9 ARG HA H 1 4.35 . . 1 . . . . . . . . 5494 1
57 . 1 1 9 9 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 5494 1
58 . 1 1 9 9 ARG HB2 H 1 1.63 . . 1 . . . . . . . . 5494 1
59 . 1 1 9 9 ARG HG3 H 1 1.40 . . 1 . . . . . . . . 5494 1
60 . 1 1 9 9 ARG HG2 H 1 1.40 . . 1 . . . . . . . . 5494 1
61 . 1 1 9 9 ARG HD3 H 1 3.04 . . 1 . . . . . . . . 5494 1
62 . 1 1 9 9 ARG HD2 H 1 3.04 . . 1 . . . . . . . . 5494 1
63 . 1 1 9 9 ARG HE H 1 7.53 . . 1 . . . . . . . . 5494 1
64 . 1 1 10 10 PRO HA H 1 4.26 . . 1 . . . . . . . . 5494 1
65 . 1 1 10 10 PRO HB3 H 1 2.27 . . 1 . . . . . . . . 5494 1
66 . 1 1 10 10 PRO HB2 H 1 2.27 . . 1 . . . . . . . . 5494 1
67 . 1 1 10 10 PRO HG3 H 1 1.96 . . 1 . . . . . . . . 5494 1
68 . 1 1 10 10 PRO HG2 H 1 1.96 . . 1 . . . . . . . . 5494 1
69 . 1 1 10 10 PRO HD3 H 1 3.49 . . 1 . . . . . . . . 5494 1
70 . 1 1 10 10 PRO HD2 H 1 3.49 . . 1 . . . . . . . . 5494 1
71 . 1 1 11 11 SER H H 1 8.36 . . 1 . . . . . . . . 5494 1
72 . 1 1 11 11 SER HA H 1 4.36 . . 1 . . . . . . . . 5494 1
73 . 1 1 11 11 SER HB3 H 1 3.85 . . 1 . . . . . . . . 5494 1
74 . 1 1 11 11 SER HB2 H 1 3.85 . . 1 . . . . . . . . 5494 1
75 . 1 1 12 12 ILE H H 1 8.33 . . 1 . . . . . . . . 5494 1
76 . 1 1 12 12 ILE HA H 1 4.19 . . 1 . . . . . . . . 5494 1
77 . 1 1 12 12 ILE HB H 1 1.70 . . 1 . . . . . . . . 5494 1
78 . 1 1 12 12 ILE HG13 H 1 1.30 . . 1 . . . . . . . . 5494 1
79 . 1 1 12 12 ILE HG12 H 1 1.30 . . 1 . . . . . . . . 5494 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_chemical_shift_PW2-40SDS
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2-40SDS
_Assigned_chem_shift_list.Entry_ID 5494
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conds
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $PW2-40SDS . 5494 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 HIS H H 1 7.96 . . 1 . . . . . . . . 5494 2
2 . 1 1 1 1 HIS HA H 1 4.43 . . 1 . . . . . . . . 5494 2
3 . 1 1 1 1 HIS HB3 H 1 3.19 . . 2 . . . . . . . . 5494 2
4 . 1 1 1 1 HIS HB2 H 1 3.05 . . 2 . . . . . . . . 5494 2
5 . 1 1 1 1 HIS HD2 H 1 7.18 . . 3 . . . . . . . . 5494 2
6 . 1 1 1 1 HIS HE1 H 1 8.51 . . 3 . . . . . . . . 5494 2
7 . 1 1 2 2 PRO HA H 1 4.54 . . 1 . . . . . . . . 5494 2
8 . 1 1 2 2 PRO HB3 H 1 2.42 . . 2 . . . . . . . . 5494 2
9 . 1 1 2 2 PRO HB2 H 1 1.89 . . 2 . . . . . . . . 5494 2
10 . 1 1 2 2 PRO HG3 H 1 2.03 . . 2 . . . . . . . . 5494 2
11 . 1 1 2 2 PRO HG2 H 1 1.97 . . 2 . . . . . . . . 5494 2
12 . 1 1 2 2 PRO HD3 H 1 3.31 . . 2 . . . . . . . . 5494 2
13 . 1 1 2 2 PRO HD2 H 1 3.54 . . 2 . . . . . . . . 5494 2
14 . 1 1 3 3 LEU H H 1 8.41 . . 1 . . . . . . . . 5494 2
15 . 1 1 3 3 LEU HA H 1 4.43 . . 1 . . . . . . . . 5494 2
16 . 1 1 3 3 LEU HB3 H 1 1.88 . . 2 . . . . . . . . 5494 2
17 . 1 1 3 3 LEU HB2 H 1 1.68 . . 2 . . . . . . . . 5494 2
18 . 1 1 3 3 LEU HG H 1 1.61 . . 1 . . . . . . . . 5494 2
19 . 1 1 3 3 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 5494 2
20 . 1 1 3 3 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 5494 2
21 . 1 1 3 3 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 5494 2
22 . 1 1 4 4 LYS H H 1 7.86 . . 1 . . . . . . . . 5494 2
23 . 1 1 4 4 LYS HA H 1 3.99 . . 1 . . . . . . . . 5494 2
24 . 1 1 4 4 LYS HB3 H 1 1.69 . . 2 . . . . . . . . 5494 2
25 . 1 1 4 4 LYS HB2 H 1 1.68 . . 2 . . . . . . . . 5494 2
26 . 1 1 4 4 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 5494 2
27 . 1 1 4 4 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 5494 2
28 . 1 1 4 4 LYS HD3 H 1 1.57 . . 1 . . . . . . . . 5494 2
29 . 1 1 4 4 LYS HD2 H 1 1.57 . . 1 . . . . . . . . 5494 2
30 . 1 1 4 4 LYS HE3 H 1 2.87 . . 1 . . . . . . . . 5494 2
31 . 1 1 4 4 LYS HE2 H 1 2.87 . . 1 . . . . . . . . 5494 2
32 . 1 1 4 4 LYS HZ1 H 1 6.95 . . 1 . . . . . . . . 5494 2
33 . 1 1 4 4 LYS HZ2 H 1 6.95 . . 1 . . . . . . . . 5494 2
34 . 1 1 4 4 LYS HZ3 H 1 6.95 . . 1 . . . . . . . . 5494 2
35 . 1 1 5 5 GLN H H 1 7.96 . . 1 . . . . . . . . 5494 2
36 . 1 1 5 5 GLN HA H 1 4.09 . . 1 . . . . . . . . 5494 2
37 . 1 1 5 5 GLN HB3 H 1 1.71 . . 1 . . . . . . . . 5494 2
38 . 1 1 5 5 GLN HB2 H 1 1.71 . . 1 . . . . . . . . 5494 2
39 . 1 1 5 5 GLN HG3 H 1 2.00 . . 2 . . . . . . . . 5494 2
40 . 1 1 5 5 GLN HG2 H 1 1.92 . . 2 . . . . . . . . 5494 2
41 . 1 1 5 5 GLN HE21 H 1 6.73 . . 2 . . . . . . . . 5494 2
42 . 1 1 5 5 GLN HE22 H 1 7.27 . . 2 . . . . . . . . 5494 2
43 . 1 1 6 6 TYR H H 1 7.89 . . 1 . . . . . . . . 5494 2
44 . 1 1 6 6 TYR HA H 1 4.10 . . 1 . . . . . . . . 5494 2
45 . 1 1 6 6 TYR HB3 H 1 2.81 . . 2 . . . . . . . . 5494 2
46 . 1 1 6 6 TYR HB2 H 1 2.73 . . 2 . . . . . . . . 5494 2
47 . 1 1 6 6 TYR HD1 H 1 6.97 . . 3 . . . . . . . . 5494 2
48 . 1 1 6 6 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 5494 2
49 . 1 1 6 6 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 5494 2
50 . 1 1 6 6 TYR HD2 H 1 6.96 . . 3 . . . . . . . . 5494 2
51 . 1 1 7 7 TRP H H 1 7.66 . . 1 . . . . . . . . 5494 2
52 . 1 1 7 7 TRP HA H 1 4.43 . . 1 . . . . . . . . 5494 2
53 . 1 1 7 7 TRP HB3 H 1 3.05 . . 2 . . . . . . . . 5494 2
54 . 1 1 7 7 TRP HB2 H 1 2.60 . . 2 . . . . . . . . 5494 2
55 . 1 1 7 7 TRP HD1 H 1 6.82 . . 1 . . . . . . . . 5494 2
56 . 1 1 7 7 TRP HE1 H 1 9.84 . . 3 . . . . . . . . 5494 2
57 . 1 1 7 7 TRP HZ2 H 1 7.35 . . 3 . . . . . . . . 5494 2
58 . 1 1 7 7 TRP HH2 H 1 7.03 . . 1 . . . . . . . . 5494 2
59 . 1 1 7 7 TRP HZ3 H 1 6.91 . . 3 . . . . . . . . 5494 2
60 . 1 1 7 7 TRP HE3 H 1 7.22 . . 3 . . . . . . . . 5494 2
61 . 1 1 8 8 TRP H H 1 7.45 . . 1 . . . . . . . . 5494 2
62 . 1 1 8 8 TRP HA H 1 4.33 . . 1 . . . . . . . . 5494 2
63 . 1 1 8 8 TRP HB3 H 1 3.24 . . 2 . . . . . . . . 5494 2
64 . 1 1 8 8 TRP HB2 H 1 3.30 . . 2 . . . . . . . . 5494 2
65 . 1 1 8 8 TRP HD1 H 1 7.24 . . 1 . . . . . . . . 5494 2
66 . 1 1 8 8 TRP HE1 H 1 9.91 . . 3 . . . . . . . . 5494 2
67 . 1 1 8 8 TRP HZ2 H 1 7.37 . . 3 . . . . . . . . 5494 2
68 . 1 1 8 8 TRP HH2 H 1 7.04 . . 1 . . . . . . . . 5494 2
69 . 1 1 8 8 TRP HZ3 H 1 6.98 . . 3 . . . . . . . . 5494 2
70 . 1 1 8 8 TRP HE3 H 1 6.83 . . 3 . . . . . . . . 5494 2
71 . 1 1 9 9 ARG H H 1 7.67 . . 1 . . . . . . . . 5494 2
72 . 1 1 9 9 ARG HA H 1 4.21 . . 1 . . . . . . . . 5494 2
73 . 1 1 9 9 ARG HB3 H 1 1.57 . . 1 . . . . . . . . 5494 2
74 . 1 1 9 9 ARG HB2 H 1 1.57 . . 1 . . . . . . . . 5494 2
75 . 1 1 9 9 ARG HG3 H 1 1.26 . . 2 . . . . . . . . 5494 2
76 . 1 1 9 9 ARG HG2 H 1 1.19 . . 2 . . . . . . . . 5494 2
77 . 1 1 9 9 ARG HD3 H 1 3.00 . . 2 . . . . . . . . 5494 2
78 . 1 1 9 9 ARG HD2 H 1 2.92 . . 2 . . . . . . . . 5494 2
79 . 1 1 9 9 ARG HE H 1 6.91 . . 1 . . . . . . . . 5494 2
80 . 1 1 9 9 ARG HH21 H 1 7.22 . . 1 . . . . . . . . 5494 2
81 . 1 1 9 9 ARG HH22 H 1 7.22 . . 1 . . . . . . . . 5494 2
82 . 1 1 10 10 PRO HA H 1 4.24 . . 1 . . . . . . . . 5494 2
83 . 1 1 10 10 PRO HB3 H 1 2.20 . . 2 . . . . . . . . 5494 2
84 . 1 1 10 10 PRO HB2 H 1 1.91 . . 2 . . . . . . . . 5494 2
85 . 1 1 10 10 PRO HG3 H 1 1.84 . . 2 . . . . . . . . 5494 2
86 . 1 1 10 10 PRO HG2 H 1 1.78 . . 2 . . . . . . . . 5494 2
87 . 1 1 10 10 PRO HD3 H 1 3.45 . . 2 . . . . . . . . 5494 2
88 . 1 1 10 10 PRO HD2 H 1 3.40 . . 2 . . . . . . . . 5494 2
89 . 1 1 11 11 SER H H 1 8.14 . . 1 . . . . . . . . 5494 2
90 . 1 1 11 11 SER HA H 1 4.33 . . 1 . . . . . . . . 5494 2
91 . 1 1 11 11 SER HB3 H 1 3.80 . . 1 . . . . . . . . 5494 2
92 . 1 1 11 11 SER HB2 H 1 3.80 . . 1 . . . . . . . . 5494 2
93 . 1 1 12 12 ILE H H 1 7.96 . . 1 . . . . . . . . 5494 2
94 . 1 1 12 12 ILE HA H 1 4.42 . . 1 . . . . . . . . 5494 2
95 . 1 1 12 12 ILE HB H 1 1.91 . . 1 . . . . . . . . 5494 2
96 . 1 1 12 12 ILE HG13 H 1 1.26 . . 1 . . . . . . . . 5494 2
97 . 1 1 12 12 ILE HG12 H 1 1.26 . . 1 . . . . . . . . 5494 2
98 . 1 1 12 12 ILE HD11 H 1 0.74 . . 1 . . . . . . . . 5494 2
99 . 1 1 12 12 ILE HD12 H 1 0.74 . . 1 . . . . . . . . 5494 2
100 . 1 1 12 12 ILE HD13 H 1 0.74 . . 1 . . . . . . . . 5494 2
101 . 1 1 12 12 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 5494 2
102 . 1 1 12 12 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 5494 2
103 . 1 1 12 12 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 5494 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_chemical_shift_PW2-160SDS
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2-160SDS
_Assigned_chem_shift_list.Entry_ID 5494
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conds
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $PW2-160SDS . 5494 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 HIS H H 1 7.99 . . 1 . . . . . . . . 5494 3
2 . 1 1 1 1 HIS HA H 1 4.47 . . 1 . . . . . . . . 5494 3
3 . 1 1 1 1 HIS HB3 H 1 3.09 . . 2 . . . . . . . . 5494 3
4 . 1 1 1 1 HIS HB2 H 1 3.24 . . 2 . . . . . . . . 5494 3
5 . 1 1 1 1 HIS HD2 H 1 7.23 . . 3 . . . . . . . . 5494 3
6 . 1 1 1 1 HIS HE2 H 1 7.74 . . 3 . . . . . . . . 5494 3
7 . 1 1 2 2 PRO HA H 1 4.59 . . 1 . . . . . . . . 5494 3
8 . 1 1 2 2 PRO HB3 H 1 2.46 . . 2 . . . . . . . . 5494 3
9 . 1 1 2 2 PRO HB2 H 1 1.94 . . 2 . . . . . . . . 5494 3
10 . 1 1 2 2 PRO HG3 H 1 2.08 . . 2 . . . . . . . . 5494 3
11 . 1 1 2 2 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 5494 3
12 . 1 1 2 2 PRO HD3 H 1 3.57 . . 2 . . . . . . . . 5494 3
13 . 1 1 2 2 PRO HD2 H 1 3.34 . . 2 . . . . . . . . 5494 3
14 . 1 1 3 3 LEU H H 1 8.44 . . 1 . . . . . . . . 5494 3
15 . 1 1 3 3 LEU HA H 1 4.48 . . 1 . . . . . . . . 5494 3
16 . 1 1 3 3 LEU HB3 H 1 1.92 . . 2 . . . . . . . . 5494 3
17 . 1 1 3 3 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 5494 3
18 . 1 1 3 3 LEU HG H 1 1.67 . . 1 . . . . . . . . 5494 3
19 . 1 1 3 3 LEU HD11 H 1 0.91 . . 2 . . . . . . . . 5494 3
20 . 1 1 3 3 LEU HD12 H 1 0.91 . . 2 . . . . . . . . 5494 3
21 . 1 1 3 3 LEU HD13 H 1 0.91 . . 2 . . . . . . . . 5494 3
22 . 1 1 4 4 LYS H H 1 7.87 . . 1 . . . . . . . . 5494 3
23 . 1 1 4 4 LYS HA H 1 4.01 . . 1 . . . . . . . . 5494 3
24 . 1 1 4 4 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 5494 3
25 . 1 1 4 4 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 5494 3
26 . 1 1 4 4 LYS HG3 H 1 1.32 . . 2 . . . . . . . . 5494 3
27 . 1 1 4 4 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 5494 3
28 . 1 1 4 4 LYS HD2 H 1 1.59 . . 2 . . . . . . . . 5494 3
29 . 1 1 4 4 LYS HE2 H 1 2.90 . . 2 . . . . . . . . 5494 3
30 . 1 1 4 4 LYS HZ1 H 1 7.37 . . 1 . . . . . . . . 5494 3
31 . 1 1 4 4 LYS HZ2 H 1 7.37 . . 1 . . . . . . . . 5494 3
32 . 1 1 4 4 LYS HZ3 H 1 7.37 . . 1 . . . . . . . . 5494 3
33 . 1 1 5 5 GLN H H 1 7.97 . . 1 . . . . . . . . 5494 3
34 . 1 1 5 5 GLN HA H 1 4.13 . . 1 . . . . . . . . 5494 3
35 . 1 1 5 5 GLN HB3 H 1 1.75 . . 2 . . . . . . . . 5494 3
36 . 1 1 5 5 GLN HG2 H 1 2.00 . . 2 . . . . . . . . 5494 3
37 . 1 1 5 5 GLN HE21 H 1 6.75 . . 2 . . . . . . . . 5494 3
38 . 1 1 5 5 GLN HE22 H 1 7.29 . . 2 . . . . . . . . 5494 3
39 . 1 1 6 6 TYR H H 1 7.88 . . 1 . . . . . . . . 5494 3
40 . 1 1 6 6 TYR HA H 1 4.22 . . 1 . . . . . . . . 5494 3
41 . 1 1 6 6 TYR HB3 H 1 2.78 . . 2 . . . . . . . . 5494 3
42 . 1 1 6 6 TYR HB2 H 1 2.89 . . 2 . . . . . . . . 5494 3
43 . 1 1 6 6 TYR HD1 H 1 7.02 . . 3 . . . . . . . . 5494 3
44 . 1 1 6 6 TYR HE1 H 1 6.79 . . 3 . . . . . . . . 5494 3
45 . 1 1 7 7 TRP H H 1 7.68 . . 1 . . . . . . . . 5494 3
46 . 1 1 7 7 TRP HA H 1 4.49 . . 1 . . . . . . . . 5494 3
47 . 1 1 7 7 TRP HB3 H 1 3.26 . . 2 . . . . . . . . 5494 3
48 . 1 1 7 7 TRP HD1 H 1 7.25 . . 1 . . . . . . . . 5494 3
49 . 1 1 7 7 TRP HE1 H 1 9.92 . . 3 . . . . . . . . 5494 3
50 . 1 1 7 7 TRP HZ2 H 1 7.41 . . 3 . . . . . . . . 5494 3
51 . 1 1 7 7 TRP HH2 H 1 7.08 . . 1 . . . . . . . . 5494 3
52 . 1 1 7 7 TRP HZ3 H 1 7.03 . . 3 . . . . . . . . 5494 3
53 . 1 1 7 7 TRP HE3 H 1 7.49 . . 3 . . . . . . . . 5494 3
54 . 1 1 8 8 TRP H H 1 7.07 . . 1 . . . . . . . . 5494 3
55 . 1 1 8 8 TRP HA H 1 4.38 . . 1 . . . . . . . . 5494 3
56 . 1 1 8 8 TRP HB3 H 1 2.72 . . 2 . . . . . . . . 5494 3
57 . 1 1 8 8 TRP HB2 H 1 3.09 . . 2 . . . . . . . . 5494 3
58 . 1 1 8 8 TRP HD1 H 1 6.92 . . 1 . . . . . . . . 5494 3
59 . 1 1 8 8 TRP HE1 H 1 9.85 . . 3 . . . . . . . . 5494 3
60 . 1 1 8 8 TRP HZ2 H 1 7.40 . . 3 . . . . . . . . 5494 3
61 . 1 1 8 8 TRP HH2 H 1 6.95 . . 1 . . . . . . . . 5494 3
62 . 1 1 8 8 TRP HZ3 H 1 7.07 . . 3 . . . . . . . . 5494 3
63 . 1 1 8 8 TRP HE3 H 1 7.30 . . 3 . . . . . . . . 5494 3
64 . 1 1 9 9 ARG H H 1 6.92 . . 1 . . . . . . . . 5494 3
65 . 1 1 9 9 ARG HA H 1 4.21 . . 1 . . . . . . . . 5494 3
66 . 1 1 9 9 ARG HB3 H 1 1.61 . . 2 . . . . . . . . 5494 3
67 . 1 1 9 9 ARG HG3 H 1 1.32 . . 2 . . . . . . . . 5494 3
68 . 1 1 9 9 ARG HG2 H 1 1.30 . . 2 . . . . . . . . 5494 3
69 . 1 1 9 9 ARG HD3 H 1 3.08 . . 2 . . . . . . . . 5494 3
70 . 1 1 9 9 ARG HD2 H 1 2.98 . . 2 . . . . . . . . 5494 3
71 . 1 1 9 9 ARG HE H 1 6.97 . . 1 . . . . . . . . 5494 3
72 . 1 1 9 9 ARG HH21 H 1 6.94 . . 1 . . . . . . . . 5494 3
73 . 1 1 10 10 PRO HA H 1 4.26 . . 1 . . . . . . . . 5494 3
74 . 1 1 10 10 PRO HB3 H 1 2.25 . . 2 . . . . . . . . 5494 3
75 . 1 1 10 10 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 5494 3
76 . 1 1 10 10 PRO HG3 H 1 1.88 . . 2 . . . . . . . . 5494 3
77 . 1 1 10 10 PRO HG2 H 1 1.82 . . 2 . . . . . . . . 5494 3
78 . 1 1 10 10 PRO HD3 H 1 3.48 . . 2 . . . . . . . . 5494 3
79 . 1 1 10 10 PRO HD2 H 1 3.40 . . 2 . . . . . . . . 5494 3
80 . 1 1 11 11 SER H H 1 8.15 . . 1 . . . . . . . . 5494 3
81 . 1 1 11 11 SER HA H 1 4.37 . . 1 . . . . . . . . 5494 3
82 . 1 1 11 11 SER HB3 H 1 3.84 . . 2 . . . . . . . . 5494 3
83 . 1 1 12 12 ILE H H 1 7.99 . . 1 . . . . . . . . 5494 3
84 . 1 1 12 12 ILE HA H 1 4.47 . . 1 . . . . . . . . 5494 3
stop_
save_