###################################
# 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 bmse010298
_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 13C' 1 $sample_1 bmse010298 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 ? ? bmse010298 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_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 1 C4 C 13 20.63 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010298 1
2 ? 1 1 1 1 1 C3 C 13 20.73 ? ? 1 ? ? ? ? ? GAcMe ? bmse010298 1
3 ? 1 1 1 1 1 C2 C 13 20.98 ? ? 1 ? ? ? ? ? CGAcMe ? bmse010298 1
4 ? 1 1 1 1 1 C1 C 13 20.98 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010298 1
5 ? 1 1 1 1 1 C7 C 13 55.73 ? ? 1 ? ? ? ? ? A3OMe ? bmse010298 1
6 ? 1 1 1 1 1 C5 C 13 55.91 ? ? 1 ? ? ? ? ? B3OMe ? bmse010298 1
7 ? 1 1 1 1 1 C6 C 13 55.94 ? ? 1 ? ? ? ? ? C3OMe ? bmse010298 1
8 ? 1 1 1 1 1 C23 C 13 63.37 ? ? 1 ? ? ? ? ? G ? bmse010298 1
9 ? 1 1 1 1 1 C19 C 13 65.08 ? ? 1 ? ? ? ? ? CG ? bmse010298 1
10 ? 1 1 1 1 1 C18 C 13 65.12 ? ? 1 ? ? ? ? ? BG ? bmse010298 1
11 ? 1 1 1 1 1 C38 C 13 80.17 ? ? 1 ? ? ? ? ? A ? bmse010298 1
12 ? 1 1 1 1 1 C37 C 13 81.92 ? ? 1 ? ? ? ? ? B ? bmse010298 1
13 ? 1 1 1 1 1 C21 C 13 109.94 ? ? 1 ? ? ? ? ? C2 ? bmse010298 1
14 ? 1 1 1 1 1 C20 C 13 110.11 ? ? 1 ? ? ? ? ? B2 ? bmse010298 1
15 ? 1 1 1 1 1 C22 C 13 111.29 ? ? 1 ? ? ? ? ? A2 ? bmse010298 1
16 ? 1 1 1 1 1 C16 C 13 116.41 ? ? 1 ? ? ? ? ? C5 ? bmse010298 1
17 ? 1 1 1 1 1 C15 C 13 118.92 ? ? 1 ? ? ? ? ? B5 ? bmse010298 1
18 ? 1 1 1 1 1 C13 C 13 119.49 ? ? 1 ? ? ? ? ? C6 ? bmse010298 1
19 ? 1 1 1 1 1 C12 C 13 119.77 ? ? 1 ? ? ? ? ? B6 ? bmse010298 1
20 ? 1 1 1 1 1 C14 C 13 119.79 ? ? 1 ? ? ? ? ? A6 ? bmse010298 1
21 ? 1 1 1 1 1 C9 C 13 121.69 ? ? 1 ? ? ? ? ? CB ? bmse010298 1
22 ? 1 1 1 1 1 C8 C 13 122.03 ? ? 1 ? ? ? ? ? BB ? bmse010298 1
23 ? 1 1 1 1 1 C17 C 13 122.50 ? ? 1 ? ? ? ? ? A5 ? bmse010298 1
24 ? 1 1 1 1 1 C29 C 13 130.61 ? ? 1 ? ? ? ? ? C1 ? bmse010298 1
25 ? 1 1 1 1 1 C28 C 13 131.55 ? ? 1 ? ? ? ? ? B1 ? bmse010298 1
26 ? 1 1 1 1 1 C11 C 13 133.92 ? ? 1 ? ? ? ? ? CA ? bmse010298 1
27 ? 1 1 1 1 1 C10 C 13 134.02 ? ? 1 ? ? ? ? ? BA ? bmse010298 1
28 ? 1 1 1 1 1 C30 C 13 136.80 ? ? 1 ? ? ? ? ? A1 ? bmse010298 1
29 ? 1 1 1 1 1 C31 C 13 139.53 ? ? 1 ? ? ? ? ? A4 ? bmse010298 1
30 ? 1 1 1 1 1 C33 C 13 147.45 ? ? 1 ? ? ? ? ? C4 ? bmse010298 1
31 ? 1 1 1 1 1 C32 C 13 147.47 ? ? 1 ? ? ? ? ? B4 ? bmse010298 1
32 ? 1 1 1 1 1 C35 C 13 150.18 ? ? 1 ? ? ? ? ? C3 ? bmse010298 1
33 ? 1 1 1 1 1 C34 C 13 150.90 ? ? 1 ? ? ? ? ? B3 ? bmse010298 1
34 ? 1 1 1 1 1 C36 C 13 151.09 ? ? 1 ? ? ? ? ? A3 ? bmse010298 1
35 ? 1 1 1 1 1 C27 C 13 168.76 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010298 1
36 ? 1 1 1 1 1 C26 C 13 170.76 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010298 1
37 ? 1 1 1 1 1 C24 C 13 170.83 ? ? 1 ? ? ? ? ? DGAcC=O ? bmse010298 1
38 ? 1 1 1 1 1 C25 C 13 170.83 ? ? 1 ? ? ? ? ? CGAcC=O ? bmse010298 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 bmse010298
_Assigned_chem_shift_list.ID 2
_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 2
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2
_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
2 '1D 1H' 2 $sample_2 bmse010298 2
3 '1D 13C' 2 $sample_2 bmse010298 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 ? ? bmse010298 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_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 1 C4 C 13 20.44 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010298 2
2 ? 1 1 1 1 1 C3 C 13 20.62 ? ? 1 ? ? ? ? ? GAcMe ? bmse010298 2
3 ? 1 1 1 1 1 C2 C 13 20.76 ? ? 1 ? ? ? ? ? CGAcMe ? bmse010298 2
4 ? 1 1 1 1 1 C1 C 13 20.78 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010298 2
5 ? 1 1 1 1 1 C7 C 13 56.23 ? ? 1 ? ? ? ? ? A3OMe ? bmse010298 2
6 ? 1 1 1 1 1 C5 C 13 56.23 ? ? 1 ? ? ? ? ? B3OMe ? bmse010298 2
7 ? 1 1 1 1 1 C6 C 13 56.39 ? ? 1 ? ? ? ? ? C3OMe ? bmse010298 2
8 ? 1 1 1 1 1 C23 C 13 63.56 ? ? 1 ? ? ? ? ? G ? bmse010298 2
9 ? 1 1 1 1 1 C19 C 13 65.37 ? ? 1 ? ? ? ? ? CG ? bmse010298 2
10 ? 1 1 1 1 1 C18 C 13 65.37 ? ? 1 ? ? ? ? ? BG ? bmse010298 2
11 ? 1 1 1 1 1 C38 C 13 80.85 ? ? 1 ? ? ? ? ? A ? bmse010298 2
12 ? 1 1 1 1 1 C37 C 13 81.74 ? ? 1 ? ? ? ? ? B ? bmse010298 2
13 ? 1 1 1 1 1 C21 C 13 111.16 ? ? 1 ? ? ? ? ? C2 ? bmse010298 2
14 ? 1 1 1 1 1 C20 C 13 111.32 ? ? 1 ? ? ? ? ? B2 ? bmse010298 2
15 ? 1 1 1 1 1 C22 C 13 112.74 ? ? 1 ? ? ? ? ? A2 ? bmse010298 2
16 ? 1 1 1 1 1 C16 C 13 117.41 ? ? 1 ? ? ? ? ? C5 ? bmse010298 2
17 ? 1 1 1 1 1 C15 C 13 119.23 ? ? 1 ? ? ? ? ? B5 ? bmse010298 2
18 ? 1 1 1 1 1 C13 C 13 120.45 ? ? 1 ? ? ? ? ? C6 ? bmse010298 2
19 ? 1 1 1 1 1 C12 C 13 120.50 ? ? 1 ? ? ? ? ? B6 ? bmse010298 2
20 ? 1 1 1 1 1 C14 C 13 120.51 ? ? 1 ? ? ? ? ? A6 ? bmse010298 2
21 ? 1 1 1 1 1 C9 C 13 122.99 ? ? 1 ? ? ? ? ? CB ? bmse010298 2
22 ? 1 1 1 1 1 C8 C 13 123.18 ? ? 1 ? ? ? ? ? BB ? bmse010298 2
23 ? 1 1 1 1 1 C17 C 13 123.26 ? ? 1 ? ? ? ? ? A5 ? bmse010298 2
24 ? 1 1 1 1 1 C29 C 13 131.73 ? ? 1 ? ? ? ? ? C1 ? bmse010298 2
25 ? 1 1 1 1 1 C28 C 13 132.34 ? ? 1 ? ? ? ? ? B1 ? bmse010298 2
26 ? 1 1 1 1 1 C11 C 13 134.22 ? ? 1 ? ? ? ? ? CA ? bmse010298 2
27 ? 1 1 1 1 1 C10 C 13 134.22 ? ? 1 ? ? ? ? ? BA ? bmse010298 2
28 ? 1 1 1 1 1 C30 C 13 137.52 ? ? 1 ? ? ? ? ? A1 ? bmse010298 2
29 ? 1 1 1 1 1 C31 C 13 140.65 ? ? 1 ? ? ? ? ? A4 ? bmse010298 2
30 ? 1 1 1 1 1 C33 C 13 148.20 ? ? 1 ? ? ? ? ? C4 ? bmse010298 2
31 ? 1 1 1 1 1 C32 C 13 148.66 ? ? 1 ? ? ? ? ? B4 ? bmse010298 2
32 ? 1 1 1 1 1 C35 C 13 151.43 ? ? 1 ? ? ? ? ? C3 ? bmse010298 2
33 ? 1 1 1 1 1 C34 C 13 151.91 ? ? 1 ? ? ? ? ? B3 ? bmse010298 2
34 ? 1 1 1 1 1 C36 C 13 152.12 ? ? 1 ? ? ? ? ? A3 ? bmse010298 2
35 ? 1 1 1 1 1 C27 C 13 168.85 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010298 2
36 ? 1 1 1 1 1 C26 C 13 170.72 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010298 2
37 ? 1 1 1 1 1 C24 C 13 170.74 ? ? 1 ? ? ? ? ? DGAcC=O ? bmse010298 2
38 ? 1 1 1 1 1 C25 C 13 170.77 ? ? 1 ? ? ? ? ? CGAcC=O ? bmse010298 2
39 ? 1 1 1 1 1 H93 H 1 5.62 ? ? 1 ? ? ? ? ? AA ? bmse010298 2
40 ? 1 1 1 1 1 H92 H 1 4.87 ? ? 1 ? ? ? ? ? AB ? bmse010298 2
41 ? 1 1 1 1 1 H90 H 1 4.45 ? ? 1 ? ? ? ? ? AG1 ? bmse010298 2
42 ? 1 1 1 1 1 H91 H 1 4.53 ? ? 1 ? ? ? ? ? AG2 ? bmse010298 2
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_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3
_Assigned_chem_shift_list.Entry_ID bmse010298
_Assigned_chem_shift_list.ID 3
_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 3
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3
_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
4 '1D 13C' 3 $sample_3 bmse010298 3
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 ? ? bmse010298 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_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 1 C4 C 13 20.33 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010298 3
2 ? 1 1 1 1 1 C3 C 13 20.42 ? ? 1 ? ? ? ? ? GAcMe ? bmse010298 3
3 ? 1 1 1 1 1 C2 C 13 20.70 ? ? 1 ? ? ? ? ? CGAcMe ? bmse010298 3
4 ? 1 1 1 1 1 C1 C 13 20.70 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010298 3
5 ? 1 1 1 1 1 C7 C 13 55.59 ? ? 1 ? ? ? ? ? A3OMe ? bmse010298 3
6 ? 1 1 1 1 1 C5 C 13 55.64 ? ? 1 ? ? ? ? ? B3OMe ? bmse010298 3
7 ? 1 1 1 1 1 C6 C 13 55.78 ? ? 1 ? ? ? ? ? C3OMe ? bmse010298 3
8 ? 1 1 1 1 1 C23 C 13 62.39 ? ? 1 ? ? ? ? ? G ? bmse010298 3
9 ? 1 1 1 1 1 C19 C 13 64.39 ? ? 1 ? ? ? ? ? CG ? bmse010298 3
10 ? 1 1 1 1 1 C18 C 13 64.39 ? ? 1 ? ? ? ? ? BG ? bmse010298 3
11 ? 1 1 1 1 1 C38 C 13 78.68 ? ? 1 ? ? ? ? ? A ? bmse010298 3
12 ? 1 1 1 1 1 C37 C 13 79.56 ? ? 1 ? ? ? ? ? B ? bmse010298 3
13 ? 1 1 1 1 1 C21 C 13 110.15 ? ? 1 ? ? ? ? ? C2 ? bmse010298 3
14 ? 1 1 1 1 1 C20 C 13 110.21 ? ? 1 ? ? ? ? ? B2 ? bmse010298 3
15 ? 1 1 1 1 1 C22 C 13 111.87 ? ? 1 ? ? ? ? ? A2 ? bmse010298 3
16 ? 1 1 1 1 1 C16 C 13 115.81 ? ? 1 ? ? ? ? ? C5 ? bmse010298 3
17 ? 1 1 1 1 1 C15 C 13 117.06 ? ? 1 ? ? ? ? ? B5 ? bmse010298 3
18 ? 1 1 1 1 1 C13 C 13 119.43 ? ? 1 ? ? ? ? ? C6 ? bmse010298 3
19 ? 1 1 1 1 1 C12 C 13 119.48 ? ? 1 ? ? ? ? ? B6 ? bmse010298 3
20 ? 1 1 1 1 1 C14 C 13 119.50 ? ? 1 ? ? ? ? ? A6 ? bmse010298 3
21 ? 1 1 1 1 1 C9 C 13 122.12 ? ? 1 ? ? ? ? ? CB ? bmse010298 3
22 ? 1 1 1 1 1 C8 C 13 122.19 ? ? 1 ? ? ? ? ? BB ? bmse010298 3
23 ? 1 1 1 1 1 C17 C 13 122.38 ? ? 1 ? ? ? ? ? A5 ? bmse010298 3
24 ? 1 1 1 1 1 C29 C 13 130.12 ? ? 1 ? ? ? ? ? C1 ? bmse010298 3
25 ? 1 1 1 1 1 C28 C 13 130.51 ? ? 1 ? ? ? ? ? B1 ? bmse010298 3
26 ? 1 1 1 1 1 C11 C 13 133.00 ? ? 1 ? ? ? ? ? CA ? bmse010298 3
27 ? 1 1 1 1 1 C10 C 13 133.00 ? ? 1 ? ? ? ? ? BA ? bmse010298 3
28 ? 1 1 1 1 1 C30 C 13 136.19 ? ? 1 ? ? ? ? ? A1 ? bmse010298 3
29 ? 1 1 1 1 1 C31 C 13 138.88 ? ? 1 ? ? ? ? ? A4 ? bmse010298 3
30 ? 1 1 1 1 1 C33 C 13 146.38 ? ? 1 ? ? ? ? ? C4 ? bmse010298 3
31 ? 1 1 1 1 1 C32 C 13 146.99 ? ? 1 ? ? ? ? ? B4 ? bmse010298 3
32 ? 1 1 1 1 1 C35 C 13 149.75 ? ? 1 ? ? ? ? ? C3 ? bmse010298 3
33 ? 1 1 1 1 1 C34 C 13 150.09 ? ? 1 ? ? ? ? ? B3 ? bmse010298 3
34 ? 1 1 1 1 1 C36 C 13 150.45 ? ? 1 ? ? ? ? ? A3 ? bmse010298 3
35 ? 1 1 1 1 1 C27 C 13 168.34 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010298 3
36 ? 1 1 1 1 1 C26 C 13 170.07 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010298 3
37 ? 1 1 1 1 1 C24 C 13 170.10 ? ? 1 ? ? ? ? ? DGAcC=O ? bmse010298 3
38 ? 1 1 1 1 1 C25 C 13 170.12 ? ? 1 ? ? ? ? ? CGAcC=O ? bmse010298 3
stop_
save_