###################################
# 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 51630
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name Clovibactin
_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 CC' . . . 51630 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
1 $software_1 . . 51630 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 PHE C C 13 172.0 . . . . . . . . 1 PHE C . 51630 1
2 . 1 . 1 1 1 PHE CA C 13 58.5 . . . . . . . . 1 PHE CA . 51630 1
3 . 1 . 1 1 1 PHE CB C 13 39.7 . . . . . . . . 1 PHE CB . 51630 1
4 . 1 . 1 1 1 PHE CG C 13 140.2 . . . . . . . . 1 PHE CG . 51630 1
5 . 1 . 1 1 1 PHE CD1 C 13 132.0 . . . . . . . . 1 PHE CD . 51630 1
6 . 1 . 1 1 1 PHE CD2 C 13 132.0 . . . . . . . . 1 PHE CD . 51630 1
7 . 1 . 1 1 1 PHE CE1 C 13 132.0 . . . . . . . . 1 PHE CE . 51630 1
8 . 1 . 1 1 1 PHE CE2 C 13 132.0 . . . . . . . . 1 PHE CE . 51630 1
9 . 1 . 1 1 1 PHE CZ C 13 132.0 . . . . . . . . 1 PHE CZ . 51630 1
10 . 1 . 1 1 1 PHE N N 15 40.9 . . . . . . . . 1 PHE N . 51630 1
11 . 1 . 1 2 2 DLE H H 1 8.8 . . . . . . . . 2 DLE H . 51630 1
12 . 1 . 1 2 2 DLE C C 13 178.6 . . . . . . . . 2 DLE C . 51630 1
13 . 1 . 1 2 2 DLE CA C 13 57.7 . . . . . . . . 2 DLE CA . 51630 1
14 . 1 . 1 2 2 DLE CB C 13 43.7 . . . . . . . . 2 DLE CB . 51630 1
15 . 1 . 1 2 2 DLE CG C 13 27.4 . . . . . . . . 2 DLE CG . 51630 1
16 . 1 . 1 2 2 DLE CD1 C 13 25.7 . . . . . . . . 2 DLE CD1 . 51630 1
17 . 1 . 1 2 2 DLE CD2 C 13 24.7 . . . . . . . . 2 DLE CD2 . 51630 1
18 . 1 . 1 2 2 DLE N N 15 127.7 . . . . . . . . 2 DLE N . 51630 1
19 . 1 . 1 3 3 DLY H H 1 7.7 . . . . . . . . 3 DLY H . 51630 1
20 . 1 . 1 3 3 DLY HZ H 1 8.4 . . . . . . . . 3 DLY HZ . 51630 1
21 . 1 . 1 3 3 DLY C C 13 177.4 . . . . . . . . 3 DLY C . 51630 1
22 . 1 . 1 3 3 DLY CA C 13 56.1 . . . . . . . . 3 DLY CA . 51630 1
23 . 1 . 1 3 3 DLY CB C 13 35.2 . . . . . . . . 3 DLY CB . 51630 1
24 . 1 . 1 3 3 DLY CG C 13 27.0 . . . . . . . . 3 DLY CG . 51630 1
25 . 1 . 1 3 3 DLY CD1 C 13 31.1 . . . . . . . . 3 DLY CD1 . 51630 1
26 . 1 . 1 3 3 DLY CE C 13 42.4 . . . . . . . . 3 DLY CE . 51630 1
27 . 1 . 1 3 3 DLY N N 15 113.0 . . . . . . . . 3 DLY N . 51630 1
28 . 1 . 1 3 3 DLY NZ N 15 29.9 . . . . . . . . 3 DLY NZ . 51630 1
29 . 1 . 1 4 4 SER H H 1 9.9 . . . . . . . . 4 SER H . 51630 1
30 . 1 . 1 4 4 SER C C 13 176.6 . . . . . . . . 4 SER C . 51630 1
31 . 1 . 1 4 4 SER CA C 13 61.3 . . . . . . . . 4 SER CA . 51630 1
32 . 1 . 1 4 4 SER CB C 13 65.9 . . . . . . . . 4 SER CB . 51630 1
33 . 1 . 1 4 4 SER N N 15 113.8 . . . . . . . . 4 SER N . 51630 1
34 . 1 . 1 5 5 HYN H H 1 9.0 . . . . . . . . 5 HYN H . 51630 1
35 . 1 . 1 5 5 HYN HG1 H 1 8.4 . . . . . . . . 5 HYN HG1 . 51630 1
36 . 1 . 1 5 5 HYN HG2 H 1 6.1 . . . . . . . . 5 HYN HG2 . 51630 1
37 . 1 . 1 5 5 HYN C C 13 171.7 . . . . . . . . 5 HYN C . 51630 1
38 . 1 . 1 5 5 HYN CA C 13 56.3 . . . . . . . . 5 HYN CA . 51630 1
39 . 1 . 1 5 5 HYN CB C 13 75.3 . . . . . . . . 5 HYN CB . 51630 1
40 . 1 . 1 5 5 HYN CG C 13 174.1 . . . . . . . . 5 HYN CG . 51630 1
41 . 1 . 1 5 5 HYN N N 15 110.7 . . . . . . . . 5 HYN N . 51630 1
42 . 1 . 1 5 5 HYN ND N 15 108.8 . . . . . . . . 5 HYN ND . 51630 1
43 . 1 . 1 6 6 ALA H H 1 8.2 . . . . . . . . 6 ALA H . 51630 1
44 . 1 . 1 6 6 ALA C C 13 179.6 . . . . . . . . 6 ALA C . 51630 1
45 . 1 . 1 6 6 ALA CA C 13 55.9 . . . . . . . . 6 ALA CA . 51630 1
46 . 1 . 1 6 6 ALA CB C 13 17.4 . . . . . . . . 6 ALA CB . 51630 1
47 . 1 . 1 6 6 ALA N N 15 125.9 . . . . . . . . 6 ALA N . 51630 1
48 . 1 . 1 7 7 LEU H H 1 9.9 . . . . . . . . 7 LEU H . 51630 1
49 . 1 . 1 7 7 LEU C C 13 177.6 . . . . . . . . 7 LEU C . 51630 1
50 . 1 . 1 7 7 LEU CA C 13 59.5 . . . . . . . . 7 LEU CA . 51630 1
51 . 1 . 1 7 7 LEU CB C 13 42.2 . . . . . . . . 7 LEU CB . 51630 1
52 . 1 . 1 7 7 LEU CG C 13 27.6 . . . . . . . . 7 LEU CG . 51630 1
53 . 1 . 1 7 7 LEU CD1 C 13 26.1 . . . . . . . . 7 LEU CD1 . 51630 1
54 . 1 . 1 7 7 LEU CD2 C 13 25.1 . . . . . . . . 7 LEU CD2 . 51630 1
55 . 1 . 1 7 7 LEU N N 15 121.2 . . . . . . . . 7 LEU N . 51630 1
56 . 1 . 1 8 8 LEU H H 1 8.7 . . . . . . . . 8 LEU H . 51630 1
57 . 1 . 1 8 8 LEU C C 13 171.2 . . . . . . . . 8 LEU C . 51630 1
58 . 1 . 1 8 8 LEU CA C 13 53.1 . . . . . . . . 8 LEU CA . 51630 1
59 . 1 . 1 8 8 LEU CB C 13 40.9 . . . . . . . . 8 LEU CB . 51630 1
60 . 1 . 1 8 8 LEU CG C 13 27.0 . . . . . . . . 8 LEU CG . 51630 1
61 . 1 . 1 8 8 LEU CD1 C 13 22.9 . . . . . . . . 8 LEU CD1 . 51630 1
62 . 1 . 1 8 8 LEU CD2 C 13 27.0 . . . . . . . . 8 LEU CD2 . 51630 1
63 . 1 . 1 8 8 LEU N N 15 112.9 . . . . . . . . 8 LEU N . 51630 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_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID 51630
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name Lipid
_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 CC' . . . 51630 2
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
1 $software_1 . . 51630 2
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 . 2 . 2 1 1 ALA C C 13 176.9 . . . . . . . . 1 ALA C . 51630 2
2 . 2 . 2 1 1 ALA CA C 13 53.5 . . . . . . . . 1 ALA CA . 51630 2
3 . 2 . 2 1 1 ALA CB C 13 20.0 . . . . . . . . 1 ALA CB . 51630 2
4 . 2 . 2 2 2 DGL CA C 13 34.4 . . . . . . . . 2 DGL CA . 51630 2
5 . 2 . 2 2 2 DGL CB C 13 30.9 . . . . . . . . 2 DGL CB . 51630 2
6 . 2 . 2 2 2 DGL CG C 13 57.4 . . . . . . . . 2 DGL CG . 51630 2
7 . 2 . 2 2 2 DGL CD C 13 180.7 . . . . . . . . 2 DGL CD . 51630 2
8 . 2 . 2 3 3 LYS CA C 13 56.5 . . . . . . . . 3 LYS CA . 51630 2
9 . 2 . 2 3 3 LYS CB C 13 32.8 . . . . . . . . 3 LYS CB . 51630 2
10 . 2 . 2 3 3 LYS CG C 13 24.5 . . . . . . . . 3 LYS CG . 51630 2
11 . 2 . 2 3 3 LYS CD C 13 28.8 . . . . . . . . 3 LYS CD . 51630 2
12 . 2 . 2 3 3 LYS CE C 13 41.9 . . . . . . . . 3 LYS CE . 51630 2
13 . 2 . 2 4 4 ALA CA C 13 52.2 . . . . . . . . 4 ALA CA . 51630 2
14 . 2 . 2 4 4 ALA CB C 13 19.2 . . . . . . . . 4 ALA CB . 51630 2
15 . 2 . 2 6 6 MUB C1 C 13 97.5 . . . . . . . . 6 MUB C1 . 51630 2
16 . 2 . 2 6 6 MUB C2 C 13 56.5 . . . . . . . . 6 MUB C2 . 51630 2
17 . 2 . 2 6 6 MUB C3 C 13 80.0 . . . . . . . . 6 MUB C3 . 51630 2
18 . 2 . 2 6 6 MUB C4 C 13 71.2 . . . . . . . . 6 MUB C4 . 51630 2
19 . 2 . 2 6 6 MUB C5 C 13 77.6 . . . . . . . . 6 MUB C5 . 51630 2
20 . 2 . 2 6 6 MUB C6 C 13 64.6 . . . . . . . . 6 MUB C6 . 51630 2
21 . 2 . 2 6 6 MUB C7 C 13 176.9 . . . . . . . . 6 MUB C7 . 51630 2
22 . 2 . 2 6 6 MUB C8 C 13 25.2 . . . . . . . . 6 MUB C8 . 51630 2
23 . 2 . 2 6 6 MUB C9 C 13 81.8 . . . . . . . . 6 MUB C9 . 51630 2
24 . 2 . 2 6 6 MUB C10 C 13 178.3 . . . . . . . . 6 MUB C10 . 51630 2
25 . 2 . 2 6 6 MUB C11 C 13 20.4 . . . . . . . . 6 MUB C11 . 51630 2
26 . 2 . 2 7 7 NAG C1 C 13 103.3 . . . . . . . . 7 NAG C1 . 51630 2
27 . 2 . 2 7 7 NAG C2 C 13 59.3 . . . . . . . . 7 NAG C2 . 51630 2
28 . 2 . 2 7 7 NAG C3 C 13 78.6 . . . . . . . . 7 NAG C3 . 51630 2
29 . 2 . 2 7 7 NAG C4 C 13 73.7 . . . . . . . . 7 NAG C4 . 51630 2
30 . 2 . 2 7 7 NAG C5 C 13 76.5 . . . . . . . . 7 NAG C5 . 51630 2
31 . 2 . 2 7 7 NAG C6 C 13 64.5 . . . . . . . . 7 NAG C6 . 51630 2
32 . 2 . 2 7 7 NAG C7 C 13 175.6 . . . . . . . . 7 NAG C7 . 51630 2
stop_
save_