###################################
# 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 20039
_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 .
_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 'The proton located at C5 on the triazole ring has the value of 7.887 ppm.'
_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 ROESY' . . . 20039 1
2 '2D 1H-1H TOCSY' . . . 20039 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 5.239 . . 1 . . . . 1 PHE HA . 20039 1
2 . 1 1 1 1 PHE HB2 H 1 3.638 . . 2 . . . . 1 PHE QB . 20039 1
3 . 1 1 1 1 PHE HB3 H 1 3.638 . . 2 . . . . 1 PHE QB . 20039 1
4 . 1 1 1 1 PHE HD1 H 1 7.263 . . 3 . . . . 1 PHE QD . 20039 1
5 . 1 1 1 1 PHE HD2 H 1 7.263 . . 3 . . . . 1 PHE QD . 20039 1
6 . 1 1 2 2 TRP H H 1 8.266 . . 1 . . . . 2 TRP HN . 20039 1
7 . 1 1 2 2 TRP HA H 1 4.503 . . 1 . . . . 2 TRP HA . 20039 1
8 . 1 1 2 2 TRP HB2 H 1 3.091 . . 2 . . . . 2 TRP QB . 20039 1
9 . 1 1 2 2 TRP HB3 H 1 3.091 . . 2 . . . . 2 TRP QB . 20039 1
10 . 1 1 2 2 TRP HD1 H 1 7.033 . . 1 . . . . 2 TRP HD1 . 20039 1
11 . 1 1 2 2 TRP HE1 H 1 10.776 . . 1 . . . . 2 TRP HE1 . 20039 1
12 . 1 1 2 2 TRP HE3 H 1 7.496 . . 1 . . . . 2 TRP HE3 . 20039 1
13 . 1 1 3 3 DLY H H 1 8.297 . . 1 . . . . 3 LYS HN . 20039 1
14 . 1 1 3 3 DLY HA H 1 4.154 . . 1 . . . . 3 LYS HA . 20039 1
15 . 1 1 3 3 DLY HB2 H 1 1.444 . . 2 . . . . 3 LYS QB . 20039 1
16 . 1 1 3 3 DLY HB3 H 1 1.444 . . 2 . . . . 3 LYS QB . 20039 1
17 . 1 1 3 3 DLY HD2 H 1 1.402 . . 2 . . . . 3 LYS QD . 20039 1
18 . 1 1 3 3 DLY HD3 H 1 1.402 . . 2 . . . . 3 LYS QD . 20039 1
19 . 1 1 3 3 DLY HE2 H 1 2.656 . . 2 . . . . 3 LYS QE . 20039 1
20 . 1 1 3 3 DLY HE3 H 1 2.656 . . 2 . . . . 3 LYS QE . 20039 1
21 . 1 1 3 3 DLY HG2 H 1 0.992 . . 2 . . . . 3 LYS QG . 20039 1
22 . 1 1 3 3 DLY HG3 H 1 0.992 . . 2 . . . . 3 LYS QG . 20039 1
23 . 1 1 3 3 DLY HZ1 H 1 7.614 . . 1 . . . . 3 LYS QZ . 20039 1
24 . 1 1 3 3 DLY HZ2 H 1 7.614 . . 1 . . . . 3 LYS QZ . 20039 1
25 . 1 1 3 3 DLY HZ3 H 1 7.614 . . 1 . . . . 3 LYS QZ . 20039 1
26 . 1 1 4 4 THR H H 1 7.342 . . 1 . . . . 4 THR HN . 20039 1
27 . 1 1 4 4 THR HA H 1 4.691 . . 1 . . . . 4 THR HA . 20039 1
28 . 1 1 4 4 THR HB H 1 4.01 . . 1 . . . . 4 THR HB . 20039 1
29 . 1 1 4 4 THR HG21 H 1 1.174 . . 1 . . . . 4 THR QG2 . 20039 1
30 . 1 1 4 4 THR HG22 H 1 1.174 . . 1 . . . . 4 THR QG2 . 20039 1
31 . 1 1 4 4 THR HG23 H 1 1.174 . . 1 . . . . 4 THR QG2 . 20039 1
stop_
save_