###################################
# 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 bmse010498
_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
;
As this dimer contains a plane of symmetry the CS's are reported for one unit.
;
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 bmse010498 1
2 '1D 13C' 1 $sample_1 bmse010498 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 ? ? bmse010498 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 C2 C 13 20.26 ? ? 4 ? ? ? AcMe ? bmse010498 1
2 1 1 1 C4 C 13 20.61 ? ? 4 ? ? ? AcMe ? bmse010498 1
3 1 1 1 C6 C 13 20.93 ? ? 4 ? ? ? AcMe ? bmse010498 1
4 1 1 1 C8 C 13 56.17 ? ? 4 ? ? ? OMe ? bmse010498 1
5 1 1 1 C10 C 13 56.52 ? ? 4 ? ? ? OMe ? bmse010498 1
6 1 1 1 C24 C 13 63.51 ? ? 1 ? ? ? G ? bmse010498 1
7 1 1 1 C44 C 13 75.31 ? ? 1 ? ? ? A ? bmse010498 1
8 1 1 1 C42 C 13 80.70 ? ? 1 ? ? ? B ? bmse010498 1
9 1 1 1 C46 C 13 111.90 ? ? 1 ? ? ? A2 ? bmse010498 1
10 1 1 1 C16 C 13 113.72 ? ? 1 ? ? ? B2 ? bmse010498 1
11 1 1 1 C18 C 13 119.41 ? ? 1 ? ? ? B5 ? bmse010498 1
12 1 1 1 C20 C 13 121.64 ? ? 1 ? ? ? A6 ? bmse010498 1
13 1 1 1 C14 C 13 121.68 ? ? 1 ? ? ? B6 ? bmse010498 1
14 1 1 1 C12 C 13 123.87 ? ? 1 ? ? ? B1 ? bmse010498 1
15 1 1 1 C34 C 13 131.91 ? ? 1 ? ? ? A5 ? bmse010498 1
16 1 1 1 C32 C 13 135.93 ? ? 1 ? ? ? A1 ? bmse010498 1
17 1 1 1 C46 C 13 138.48 ? ? 1 ? ? ? A4 ? bmse010498 1
18 1 1 1 C38 C 13 148.99 ? ? 1 ? ? ? B4 ? bmse010498 1
19 1 1 1 C36 C 13 151.87 ? ? 1 ? ? ? B3 ? bmse010498 1
20 1 1 1 C40 C 13 152.58 ? ? 1 ? ? ? A3 ? bmse010498 1
21 1 1 1 C6 C 13 168.88 ? ? 1 ? ? ? 4AcC=O ? bmse010498 1
22 1 1 1 C4 C 13 170.09 ? ? 1 ? ? ? AAcC=O ? bmse010498 1
23 1 1 1 C26 C 13 170.71 ? ? 1 ? ? ? GAcC=O ? bmse010498 1
24 1 1 1 C24 C 13 62.95 ? ? 1 ? ? ? G 'erythro isomer' bmse010498 1
25 1 1 1 C44 C 13 74.59 ? ? 1 ? ? ? A 'erythro isomer' bmse010498 1
26 1 1 1 C42 C 13 80344 ? ? 1 ? ? ? B 'erythro isomer' bmse010498 1
27 1 1 1 C14 C 13 120.09 ? ? 1 ? ? ? B5 'erythro isomer' bmse010498 1
28 1 1 1 C38 C 13 124.19 ? ? 1 ? ? ? B1 'erythro isomer' bmse010498 1
29 1 1 1 C34 C 13 131.70 ? ? 1 ? ? ? A5 'erythro isomer' bmse010498 1
30 1 1 1 C46 C 13 138.36 ? ? 1 ? ? ? A4 'erythro isomer' bmse010498 1
31 1 1 1 C12 C 13 148.19 ? ? 1 ? ? ? B4 'erythro isomer' bmse010498 1
32 1 1 1 C16 C 13 152.11 ? ? 1 ? ? ? B3 'erythro isomer' bmse010498 1
33 1 1 1 H86 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010498 1
34 1 1 1 H88 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010498 1
35 1 1 1 H87 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010498 1
36 1 1 1 H93 H 1 3.85 ? ? 4 ? ? ? OMe s bmse010498 1
37 1 1 1 H94 H 1 3.85 ? ? 4 ? ? ? OMe s bmse010498 1
38 1 1 1 H92 H 1 3.85 ? ? 4 ? ? ? OMe s bmse010498 1
39 1 1 1 H109 H 1 4.09 ? ? 2 ? ? ? G1 m bmse010498 1
40 1 1 1 H110 H 1 4.29 ? ? 2 ? ? ? G2 m bmse010498 1
41 1 1 1 H112 H 1 4.78 ? ? 1 ? ? ? B m bmse010498 1
42 1 1 1 H114 H 1 6.08 ? ? 1 ? ? ? A d bmse010498 1
43 1 1 1 H104 H 1 6.85 0.50 ? 1 ? ? ? A6 m bmse010498 1
44 1 1 1 H102 H 1 6.85 0.50 ? 1 ? ? ? B6 m bmse010498 1
45 1 1 1 H96 H 1 6.08 ? ? 1 ? ? ? B1 m bmse010498 1
46 1 1 1 H100 H 1 6.96 ? ? 1 ? ? ? B2 m bmse010498 1
47 1 1 1 H102 H 1 6.99 ? ? 1 ? ? ? B5 m bmse010498 1
48 1 1 1 H103 H 1 7.02 ? ? 1 ? ? ? A2 m bmse010498 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 1 bmse010498 1
1 2 bmse010498 1
1 3 bmse010498 1
2 5 bmse010498 1
2 6 bmse010498 1
3 33 bmse010498 1
3 34 bmse010498 1
3 35 bmse010498 1
3 36 bmse010498 1
3 37 bmse010498 1
3 38 bmse010498 1
4 39 bmse010498 1
4 40 bmse010498 1
stop_
save_