###################################
# 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_pH_2_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_2_3
_Assigned_chem_shift_list.Entry_ID 28128
_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 1H-13C HSQC' . . . 28128 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 ACE H1 H 1 2.065 0.005 . 1 . . . . . 1 ACE H1 . 28128 1
2 . 1 . 1 1 1 ACE H2 H 1 2.065 0.005 . 1 . . . . . 1 ACE H2 . 28128 1
3 . 1 . 1 1 1 ACE H3 H 1 2.065 0.005 . 1 . . . . . 1 ACE H3 . 28128 1
4 . 1 . 1 1 1 ACE CH3 C 13 24.486 0.100 . 1 . . . . . 1 ACE CH3 . 28128 1
5 . 1 . 1 2 2 GLY HA2 H 1 3.961 0.005 . 1 . . . . . 2 GLY HA . 28128 1
6 . 1 . 1 2 2 GLY HA3 H 1 3.961 0.005 . 1 . . . . . 2 GLY HA . 28128 1
7 . 1 . 1 2 2 GLY CA C 13 45.345 0.100 . 1 . . . . . 2 GLY CA . 28128 1
8 . 1 . 1 3 3 GLY HA2 H 1 4.006 0.005 . 1 . . . . . 3 GLY HA . 28128 1
9 . 1 . 1 3 3 GLY HA3 H 1 4.006 0.005 . 1 . . . . . 3 GLY HA . 28128 1
10 . 1 . 1 3 3 GLY CA C 13 45.267 0.100 . 1 . . . . . 3 GLY CA . 28128 1
11 . 1 . 1 4 4 OMT HA H 1 4.581 0.005 . 1 . . . . . 4 OMT HA . 28128 1
12 . 1 . 1 4 4 OMT HB2 H 1 2.405 0.005 . 2 . . . . . 4 OMT HB2 . 28128 1
13 . 1 . 1 4 4 OMT HB3 H 1 2.233 0.005 . 2 . . . . . 4 OMT HB3 . 28128 1
14 . 1 . 1 4 4 OMT HG H 1 3.330 0.100 . 1 . . . . . 4 OMT HG . 28128 1
15 . 1 . 1 4 4 OMT HE H 1 3.121 0.005 . 1 . . . . . 4 OMT HE . 28128 1
16 . 1 . 1 4 4 OMT CA C 13 54.830 0.100 . 1 . . . . . 4 OMT CA . 28128 1
17 . 1 . 1 4 4 OMT CB C 13 26.488 0.100 . 1 . . . . . 4 OMT CB . 28128 1
18 . 1 . 1 4 4 OMT CG C 13 52.938 0.100 . 1 . . . . . 4 OMT CG . 28128 1
19 . 1 . 1 4 4 OMT CE C 13 42.424 0.100 . 1 . . . . . 4 OMT CE . 28128 1
20 . 1 . 1 5 5 GLY HA2 H 1 4.006 0.005 . 1 . . . . . 5 GLY HA . 28128 1
21 . 1 . 1 5 5 GLY HA3 H 1 4.006 0.005 . 1 . . . . . 5 GLY HA . 28128 1
22 . 1 . 1 5 5 GLY CA C 13 45.267 0.100 . 1 . . . . . 5 GLY CA . 28128 1
23 . 1 . 1 6 6 GLY HA2 H 1 3.933 0.005 . 1 . . . . . 6 GLY HA . 28128 1
24 . 1 . 1 6 6 GLY HA3 H 1 3.933 0.005 . 1 . . . . . 6 GLY HA . 28128 1
25 . 1 . 1 6 6 GLY CA C 13 44.794 0.100 . 1 . . . . . 6 GLY CA . 28128 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_pH_7_4
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4
_Assigned_chem_shift_list.Entry_ID 28128
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2
_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
4 '2D 1H-13C HSQC' . . . 28128 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 1 1 ACE H1 H 1 2.073 0.005 . 1 . . . . . 1 ACE H1 . 28128 2
2 . 1 . 1 1 1 ACE H2 H 1 2.073 0.005 . 1 . . . . . 1 ACE H2 . 28128 2
3 . 1 . 1 1 1 ACE H3 H 1 2.073 0.005 . 1 . . . . . 1 ACE H3 . 28128 2
4 . 1 . 1 1 1 ACE CH3 C 13 24.508 0.100 . 1 . . . . . 1 ACE CH3 . 28128 2
5 . 1 . 1 2 2 GLY HA2 H 1 3.968 0.005 . 1 . . . . . 2 GLY HA . 28128 2
6 . 1 . 1 2 2 GLY HA3 H 1 3.968 0.005 . 1 . . . . . 2 GLY HA . 28128 2
7 . 1 . 1 2 2 GLY CA C 13 45.358 0.100 . 1 . . . . . 2 GLY CA . 28128 2
8 . 1 . 1 3 3 GLY HA2 H 1 4.014 0.005 . 1 . . . . . 3 GLY HA . 28128 2
9 . 1 . 1 3 3 GLY HA3 H 1 4.014 0.005 . 1 . . . . . 3 GLY HA . 28128 2
10 . 1 . 1 3 3 GLY CA C 13 45.283 0.100 . 1 . . . . . 3 GLY CA . 28128 2
11 . 1 . 1 4 4 OMT HA H 1 4.587 0.005 . 1 . . . . . 4 OMT HA . 28128 2
12 . 1 . 1 4 4 OMT HB2 H 1 2.414 0.005 . 2 . . . . . 4 OMT HB2 . 28128 2
13 . 1 . 1 4 4 OMT HB3 H 1 2.242 0.005 . 2 . . . . . 4 OMT HB3 . 28128 2
14 . 1 . 1 4 4 OMT HG H 1 3.338 0.005 . 1 . . . . . 4 OMT HG . 28128 2
15 . 1 . 1 4 4 OMT HE H 1 3.130 0.005 . 1 . . . . . 4 OMT HE . 28128 2
16 . 1 . 1 4 4 OMT CA C 13 54.884 0.100 . 1 . . . . . 4 OMT CA . 28128 2
17 . 1 . 1 4 4 OMT CB C 13 26.492 0.100 . 1 . . . . . 4 OMT CB . 28128 2
18 . 1 . 1 4 4 OMT CG C 13 52.950 0.100 . 1 . . . . . 4 OMT CG . 28128 2
19 . 1 . 1 4 4 OMT CE C 13 42.436 0.100 . 1 . . . . . 4 OMT CE . 28128 2
20 . 1 . 1 5 5 GLY HA2 H 1 4.014 0.005 . 1 . . . . . 5 GLY HA . 28128 2
21 . 1 . 1 5 5 GLY HA3 H 1 4.014 0.005 . 1 . . . . . 5 GLY HA . 28128 2
22 . 1 . 1 5 5 GLY CA C 13 45.283 0.100 . 1 . . . . . 5 GLY CA . 28128 2
23 . 1 . 1 6 6 GLY HA2 H 1 3.941 0.005 . 1 . . . . . 6 GLY HA . 28128 2
24 . 1 . 1 6 6 GLY HA3 H 1 3.941 0.005 . 1 . . . . . 6 GLY HA . 28128 2
25 . 1 . 1 6 6 GLY CA C 13 44.811 0.100 . 1 . . . . . 6 GLY CA . 28128 2
stop_
save_