###################################
# 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_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 50245
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'non-exchangeable protons and 31P'
_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_1
_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 1H-1H NOESY' . . . 50245 1
2 '2D 1H-13C HSQC' . . . 50245 1
3 '2D 1H-31H COSY' . . . 50245 1
4 '2D DQF-COSY' . . . 50245 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
2 $software_2 . . 50245 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 U H1' H 1 5.325 0.01 . 1 . . . . . 1 U H1' . 50245 1
2 . 1 . 1 1 1 U H2' H 1 3.836 0.01 . 1 . . . . . 1 U H2' . 50245 1
3 . 1 . 1 1 1 U H3' H 1 4.547 0.01 . 1 . . . . . 1 U H3' . 50245 1
4 . 1 . 1 1 1 U H4' H 1 4.314 0.01 . 1 . . . . . 1 U H4' . 50245 1
5 . 1 . 1 1 1 U H5 H 1 5.716 0.01 . 1 . . . . . 1 U H5 . 50245 1
6 . 1 . 1 1 1 U H5' H 1 4.045 0.01 . 2 . . . . . 1 U H5' . 50245 1
7 . 1 . 1 1 1 U H5'' H 1 4.214 0.01 . 2 . . . . . 1 U H5'' . 50245 1
8 . 1 . 1 1 1 U H6 H 1 7.955 0.01 . 1 . . . . . 1 U H6 . 50245 1
9 . 1 . 1 1 1 U P P 31 -0.799 0.05 . 1 . . . . . 1 U P . 50245 1
10 . 1 . 1 2 2 G H1' H 1 5.896 0.01 . 1 . . . . . 2 G H1' . 50245 1
11 . 1 . 1 2 2 G H2' H 1 5.074 0.01 . 1 . . . . . 2 G H2' . 50245 1
12 . 1 . 1 2 2 G H3' H 1 4.934 0.01 . 1 . . . . . 2 G H3' . 50245 1
13 . 1 . 1 2 2 G H4' H 1 4.609 0.01 . 1 . . . . . 2 G H4' . 50245 1
14 . 1 . 1 2 2 G H5' H 1 4.159 0.01 . 2 . . . . . 2 G H5' . 50245 1
15 . 1 . 1 2 2 G H5'' H 1 4.367 0.01 . 2 . . . . . 2 G H5'' . 50245 1
16 . 1 . 1 2 2 G H8 H 1 8.304 0.01 . 1 . . . . . 2 G H8 . 50245 1
17 . 1 . 1 2 2 G P P 31 -5.028 0.05 . 1 . . . . . 2 G P . 50245 1
18 . 1 . 1 3 3 G H1' H 1 6.252 0.01 . 1 . . . . . 3 G H1' . 50245 1
19 . 1 . 1 3 3 G H2' H 1 4.856 0.01 . 1 . . . . . 3 G H2' . 50245 1
20 . 1 . 1 3 3 G H3' H 1 4.366 0.01 . 1 . . . . . 3 G H3' . 50245 1
21 . 1 . 1 3 3 G H4' H 1 4.727 0.01 . 1 . . . . . 3 G H4' . 50245 1
22 . 1 . 1 3 3 G H5' H 1 4.368 0.01 . 2 . . . . . 3 G H5' . 50245 1
23 . 1 . 1 3 3 G H5'' H 1 4.599 0.01 . 2 . . . . . 3 G H5'' . 50245 1
24 . 1 . 1 3 3 G H8 H 1 8.164 0.01 . 1 . . . . . 3 G H8 . 50245 1
25 . 1 . 1 3 3 G P P 31 -2.077 0.05 . 1 . . . . . 3 G P . 50245 1
26 . 1 . 1 4 4 U H1' H 1 5.427 0.01 . 1 . . . . . 4 U H1' . 50245 1
27 . 1 . 1 4 4 U H2' H 1 4.262 0.01 . 1 . . . . . 4 U H2' . 50245 1
28 . 1 . 1 4 4 U H3' H 1 4.382 0.01 . 1 . . . . . 4 U H3' . 50245 1
29 . 1 . 1 4 4 U H4' H 1 4.528 0.01 . 1 . . . . . 4 U H4' . 50245 1
30 . 1 . 1 4 4 U H5 H 1 4.624 0.01 . 1 . . . . . 4 U H5 . 50245 1
31 . 1 . 1 4 4 U H5' H 1 4.176 0.01 . 2 . . . . . 4 U H5' . 50245 1
32 . 1 . 1 4 4 U H5'' H 1 4.640 0.01 . 2 . . . . . 4 U H5'' . 50245 1
33 . 1 . 1 4 4 U H6 H 1 7.320 0.01 . 1 . . . . . 4 U H6 . 50245 1
34 . 1 . 1 4 4 U P P 31 -2.939 0.05 . 1 . . . . . 4 U P . 50245 1
35 . 1 . 1 5 5 G H1' H 1 5.853 0.01 . 1 . . . . . 5 G H1' . 50245 1
36 . 1 . 1 5 5 G H2' H 1 4.334 0.01 . 1 . . . . . 5 G H2' . 50245 1
37 . 1 . 1 5 5 G H3' H 1 4.976 0.01 . 1 . . . . . 5 G H3' . 50245 1
38 . 1 . 1 5 5 G H4' H 1 4.514 0.01 . 1 . . . . . 5 G H4' . 50245 1
39 . 1 . 1 5 5 G H5' H 1 4.191 0.01 . 2 . . . . . 5 G H5' . 50245 1
40 . 1 . 1 5 5 G H5'' H 1 4.722 0.01 . 2 . . . . . 5 G H5'' . 50245 1
41 . 1 . 1 5 5 G H8 H 1 8.448 0.01 . 1 . . . . . 5 G H8 . 50245 1
42 . 1 . 1 5 5 G P P 31 -5.026 0.05 . 1 . . . . . 5 G P . 50245 1
43 . 1 . 1 6 6 G H1' H 1 6.173 0.01 . 1 . . . . . 6 G H1' . 50245 1
44 . 1 . 1 6 6 G H2' H 1 4.308 0.01 . 1 . . . . . 6 G H2' . 50245 1
45 . 1 . 1 6 6 G H3' H 1 4.710 0.01 . 1 . . . . . 6 G H3' . 50245 1
46 . 1 . 1 6 6 G H4' H 1 4.471 0.01 . 1 . . . . . 6 G H4' . 50245 1
47 . 1 . 1 6 6 G H5' H 1 4.161 0.01 . 2 . . . . . 6 G H5' . 50245 1
48 . 1 . 1 6 6 G H5'' H 1 4.675 0.01 . 2 . . . . . 6 G H5'' . 50245 1
49 . 1 . 1 6 6 G H8 H 1 7.621 0.01 . 1 . . . . . 6 G H8 . 50245 1
50 . 1 . 1 6 6 G P P 31 -4.001 0.05 . 1 . . . . . 6 G P . 50245 1
51 . 1 . 1 7 7 C H1' H 1 5.808 0.01 . 1 . . . . . 7 C H1' . 50245 1
52 . 1 . 1 7 7 C H2' H 1 4.035 0.01 . 1 . . . . . 7 C H2' . 50245 1
53 . 1 . 1 7 7 C H3' H 1 4.239 0.01 . 1 . . . . . 7 C H3' . 50245 1
54 . 1 . 1 7 7 C H4' H 1 4.194 0.01 . 1 . . . . . 7 C H4' . 50245 1
55 . 1 . 1 7 7 C H5 H 1 5.500 0.01 . 1 . . . . . 7 C H5 . 50245 1
56 . 1 . 1 7 7 C H5' H 1 4.091 0.01 . 2 . . . . . 7 C H5' . 50245 1
57 . 1 . 1 7 7 C H6 H 1 7.686 0.01 . 1 . . . . . 7 C H6 . 50245 1
58 . 1 . 1 7 7 C P P 31 -3.633 0.05 . 1 . . . . . 7 C P . 50245 1
stop_
save_