###################################
# 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 bmse010485
_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 $chem_shift_reference_1
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 bmse010485 1
2 '1D 13C' 1 $sample_1 bmse010485 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 ? ? bmse010485 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_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.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 C1 C 13 14.06 ? ? 1 ? ? ? CH3 ? bmse010485 1
2 1 1 1 C2 C 13 55.95 ? ? 1 ? ? ? OMe ? bmse010485 1
3 1 1 1 C3 C 13 61.44 ? ? 4 ? ? ? CH2 ? bmse010485 1
4 1 1 1 C10 C 13 65.99 ? ? 4 ? ? ? CH2 ? bmse010485 1
5 1 1 1 C9 C 13 110.77 ? ? 1 ? ? ? 2 ? bmse010485 1
6 1 1 1 C7 C 13 113.40 ? ? 1 ? ? ? 5 ? bmse010485 1
7 1 1 1 C6 C 13 122.75 ? ? 1 ? ? ? 6 ? bmse010485 1
8 1 1 1 C5 C 13 127.17 ? ? 1 ? ? ? A ? bmse010485 1
9 1 1 1 C11 C 13 128.31 ? ? 1 ? ? ? 1 ? bmse010485 1
10 1 1 1 C13 C 13 149.74 ? ? 1 ? ? ? 3 ? bmse010485 1
11 1 1 1 C12 C 13 149.96 ? ? 1 ? ? ? 4 ? bmse010485 1
12 1 1 1 C4 C 13 152.36 ? ? 1 ? ? ? B ? bmse010485 1
13 1 1 1 C14 C 13 168.25 ? ? 1 ? ? ? C=O ? bmse010485 1
14 1 1 1 C8 C 13 193.41 ? ? 1 ? ? ? G ? bmse010485 1
15 1 1 1 H22 H 1 1.25 ? ? 1 ? ? ? CH3 ? bmse010485 1
16 1 1 1 H20 H 1 1.25 ? ? 1 ? ? ? CH3 ? bmse010485 1
17 1 1 1 H21 H 1 1.25 ? ? 1 ? ? ? CH3 ? bmse010485 1
18 1 1 1 H24 H 1 3.89 ? ? 1 ? ? ? OMe ? bmse010485 1
19 1 1 1 H23 H 1 3.89 ? ? 1 ? ? ? OMe ? bmse010485 1
20 1 1 1 H25 H 1 3.89 ? ? 1 ? ? ? OMe ? bmse010485 1
21 1 1 1 H26 H 1 4.23 ? ? 4 ? ? ? CH2 ? bmse010485 1
22 1 1 1 H27 H 1 4.23 ? ? 4 ? ? ? CH2 ? bmse010485 1
23 1 1 1 H34 H 1 4.69 ? ? 4 ? ? ? CH2 ? bmse010485 1
24 1 1 1 H35 H 1 4.69 ? ? 4 ? ? ? CH2 ? bmse010485 1
25 1 1 1 H28 H 1 6.57 ? ? 1 ? ? ? B ? bmse010485 1
26 1 1 1 H31 H 1 6.78 ? ? 1 ? ? ? 5 ? bmse010485 1
27 1 1 1 H33 H 1 7.07 0.01 ? 1 ? ? ? 2 ? bmse010485 1
28 1 1 1 H30 H 1 7.07 0.01 ? 1 ? ? ? 6 ? bmse010485 1
29 1 1 1 H29 H 1 7.36 ? ? 1 ? ? ? A ? bmse010485 1
30 1 1 1 H32 H 1 9.62 ? ? 1 ? ? ? G ? bmse010485 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 3 bmse010485 1
1 4 bmse010485 1
2 21 bmse010485 1
2 22 bmse010485 1
2 23 bmse010485 1
2 24 bmse010485 1
stop_
save_