###################################
# 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 28029
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 .
_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 13C/13C spin diffusion' . . . 28029 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 2 2 GLY C C 13 172.700 . . . . . . . . 51 G C . 28029 1
2 . 1 . 1 2 2 GLY CA C 13 44.800 . . . . . . . . 51 G CA . 28029 1
3 . 1 . 1 3 3 GLN C C 13 174.800 . . . . . . . . 52 Q C . 28029 1
4 . 1 . 1 3 3 GLN CA C 13 54.400 . . . . . . . . 52 Q CA . 28029 1
5 . 1 . 1 3 3 GLN CB C 13 34.100 . . . . . . . . 52 Q CB . 28029 1
6 . 1 . 1 4 4 SER C C 13 171.900 . . . . . . . . 53 S C . 28029 1
7 . 1 . 1 4 4 SER CA C 13 56.300 . . . . . . . . 53 S CA . 28029 1
8 . 1 . 1 4 4 SER CB C 13 65.900 . . . . . . . . 53 S CB . 28029 1
9 . 1 . 1 5 5 SER C C 13 172.400 . . . . . . . . 54 S C . 28029 1
10 . 1 . 1 5 5 SER CA C 13 65.200 . . . . . . . . 54 S CA . 28029 1
11 . 1 . 1 5 5 SER CB C 13 57.600 . . . . . . . . 54 S CB . 28029 1
12 . 1 . 1 6 6 TYR C C 13 174.800 . . . . . . . . 55 Y C . 28029 1
13 . 1 . 1 6 6 TYR CA C 13 59.800 . . . . . . . . 55 Y CA . 28029 1
14 . 1 . 1 6 6 TYR CB C 13 40.600 . . . . . . . . 55 Y CB . 28029 1
15 . 1 . 1 7 7 SER C C 13 172.300 . . . . . . . . 56 S C . 28029 1
16 . 1 . 1 7 7 SER CA C 13 58.200 . . . . . . . . 56 S CA . 28029 1
17 . 1 . 1 7 7 SER CB C 13 65.400 . . . . . . . . 56 S CB . 28029 1
18 . 1 . 1 8 8 SER C C 13 173.700 . . . . . . . . 57 S C . 28029 1
19 . 1 . 1 8 8 SER CA C 13 55.900 . . . . . . . . 57 S CA . 28029 1
20 . 1 . 1 8 8 SER CB C 13 67.200 . . . . . . . . 57 S CB . 28029 1
21 . 1 . 1 10 10 GLY C C 13 172.500 . . . . . . . . 59 G C . 28029 1
22 . 1 . 1 10 10 GLY CA C 13 45.500 . . . . . . . . 59 G CA . 28029 1
23 . 1 . 1 11 11 GLN C C 13 174.600 . . . . . . . . 60 Q C . 28029 1
24 . 1 . 1 11 11 GLN CA C 13 55.000 . . . . . . . . 60 Q CA . 28029 1
25 . 1 . 1 11 11 GLN CB C 13 33.200 . . . . . . . . 60 Q CB . 28029 1
26 . 1 . 1 13 13 GLN C C 13 174.900 . . . . . . . . 62 Q C . 28029 1
27 . 1 . 1 13 13 GLN CA C 13 55.400 . . . . . . . . 62 Q CA . 28029 1
28 . 1 . 1 13 13 GLN CB C 13 31.900 . . . . . . . . 62 Q CB . 28029 1
29 . 1 . 1 14 14 ASN C C 13 175.200 . . . . . . . . 63 N C . 28029 1
30 . 1 . 1 14 14 ASN CA C 13 53.100 . . . . . . . . 63 N CA . 28029 1
31 . 1 . 1 14 14 ASN CB C 13 40.700 . . . . . . . . 63 N CB . 28029 1
32 . 1 . 1 15 15 THR C C 13 175.000 . . . . . . . . 64 T C . 28029 1
33 . 1 . 1 15 15 THR CA C 13 60.200 . . . . . . . . 64 T CA . 28029 1
34 . 1 . 1 15 15 THR CB C 13 70.300 . . . . . . . . 64 T CB . 28029 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_chem_shift_list_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2
_Assigned_chem_shift_list.Entry_ID 28029
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name .
_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 .
_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 13C/13C spin diffusion' . . . 28029 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 . 1 . 1 2 2 GLY C C 13 172.600 . . . . . . . . 51 G C . 28029 2
2 . 1 . 1 2 2 GLY CA C 13 45.100 . . . . . . . . 51 G CA . 28029 2
3 . 1 . 1 3 3 GLN C C 13 175.200 . . . . . . . . 52 Q C . 28029 2
4 . 1 . 1 3 3 GLN CA C 13 54.300 . . . . . . . . 52 Q CA . 28029 2
5 . 1 . 1 3 3 GLN CB C 13 33.900 . . . . . . . . 52 Q CB . 28029 2
6 . 1 . 1 4 4 SER C C 13 171.900 . . . . . . . . 53 S C . 28029 2
7 . 1 . 1 4 4 SER CA C 13 56.500 . . . . . . . . 53 S CA . 28029 2
8 . 1 . 1 4 4 SER CB C 13 66.200 . . . . . . . . 53 S CB . 28029 2
9 . 1 . 1 5 5 SER C C 13 172.300 . . . . . . . . 54 S C . 28029 2
10 . 1 . 1 5 5 SER CA C 13 65.400 . . . . . . . . 54 S CA . 28029 2
11 . 1 . 1 5 5 SER CB C 13 57.200 . . . . . . . . 54 S CB . 28029 2
12 . 1 . 1 6 6 TYR C C 13 175.000 . . . . . . . . 55 Y C . 28029 2
13 . 1 . 1 6 6 TYR CA C 13 57.600 . . . . . . . . 55 Y CA . 28029 2
14 . 1 . 1 6 6 TYR CB C 13 42.500 . . . . . . . . 55 Y CB . 28029 2
15 . 1 . 1 7 7 SER C C 13 174.300 . . . . . . . . 56 S C . 28029 2
16 . 1 . 1 7 7 SER CA C 13 58.100 . . . . . . . . 56 S CA . 28029 2
17 . 1 . 1 7 7 SER CB C 13 67.800 . . . . . . . . 56 S CB . 28029 2
18 . 1 . 1 8 8 SER C C 13 172.700 . . . . . . . . 57 S C . 28029 2
19 . 1 . 1 8 8 SER CA C 13 56.400 . . . . . . . . 57 S CA . 28029 2
20 . 1 . 1 8 8 SER CB C 13 65.700 . . . . . . . . 57 S CB . 28029 2
21 . 1 . 1 10 10 GLY C C 13 172.100 . . . . . . . . 59 G C . 28029 2
22 . 1 . 1 10 10 GLY CA C 13 45.800 . . . . . . . . 59 G CA . 28029 2
23 . 1 . 1 11 11 GLN C C 13 175.700 . . . . . . . . 60 Q C . 28029 2
24 . 1 . 1 11 11 GLN CA C 13 54.800 . . . . . . . . 60 Q CA . 28029 2
25 . 1 . 1 11 11 GLN CB C 13 33.600 . . . . . . . . 60 Q CB . 28029 2
26 . 1 . 1 13 13 GLN C C 13 175.100 . . . . . . . . 62 Q C . 28029 2
27 . 1 . 1 13 13 GLN CA C 13 55.500 . . . . . . . . 62 Q CA . 28029 2
28 . 1 . 1 13 13 GLN CB C 13 31.700 . . . . . . . . 62 Q CB . 28029 2
29 . 1 . 1 14 14 ASN C C 13 175.200 . . . . . . . . 63 N C . 28029 2
30 . 1 . 1 14 14 ASN CA C 13 53.400 . . . . . . . . 63 N CA . 28029 2
31 . 1 . 1 14 14 ASN CB C 13 40.900 . . . . . . . . 63 N CB . 28029 2
32 . 1 . 1 15 15 THR C C 13 174.600 . . . . . . . . 64 T C . 28029 2
33 . 1 . 1 15 15 THR CA C 13 61.700 . . . . . . . . 64 T CA . 28029 2
34 . 1 . 1 15 15 THR CB C 13 71.200 . . . . . . . . 64 T CB . 28029 2
stop_
save_