###################################
# 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 bmse010448
_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 bmse010448 1
2 '1D 13C' 1 $sample_1 bmse010448 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 ? ? bmse010448 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 C4 C 13 20.48 ? ? 1 ? ? ? A4AcMe ? bmse010448 1
2 1 1 1 C1 C 13 20.72 ? ? 1 ? ? ? GAcMe ? bmse010448 1
3 1 1 1 C2 C 13 20.85 ? ? 1 ? ? ? BAcMe ? bmse010448 1
4 1 1 1 C3 C 13 21.01 ? ? 1 ? ? ? AAcMe ? bmse010448 1
5 1 1 1 C5 C 13 56.31 ? ? 1 ? ? ? OMe ? bmse010448 1
6 1 1 1 C6 C 13 56.31 ? ? 1 ? ? ? OMe ? bmse010448 1
7 1 1 1 C9 C 13 62.17 ? ? 1 ? ? ? G ? bmse010448 1
8 1 1 1 C17 C 13 72.24 ? ? 1 ? ? ? B ? bmse010448 1
9 1 1 1 C18 C 13 73.78 ? ? 1 ? ? ? A ? bmse010448 1
10 1 1 1 C7 C 13 104.05 ? ? 1 ? ? ? 2 ? bmse010448 1
11 1 1 1 C8 C 13 104.05 ? ? 1 ? ? ? 6 ? bmse010448 1
12 1 1 1 C19 C 13 129.13 ? ? 1 ? ? ? 4 ? bmse010448 1
13 1 1 1 C14 C 13 134.19 ? ? 1 ? ? ? 1 ? bmse010448 1
14 1 1 1 C15 C 13 152.45 ? ? 1 ? ? ? 3 ? bmse010448 1
15 1 1 1 C16 C 13 152.45 ? ? 1 ? ? ? 5 ? bmse010448 1
16 1 1 1 C13 C 13 168.51 ? ? 1 ? ? ? A4AcC=O ? bmse010448 1
17 1 1 1 C12 C 13 169.67 ? ? 1 ? ? ? AAcC=O ? bmse010448 1
18 1 1 1 C11 C 13 170.09 ? ? 1 ? ? ? BAcC=O ? bmse010448 1
19 1 1 1 C10 C 13 170.43 ? ? 1 ? ? ? GAcC=O ? bmse010448 1
20 1 1 1 H31 H 1 2.06 ? ? 1 ? ? ? GAcMe ? bmse010448 1
21 1 1 1 H30 H 1 2.06 ? ? 1 ? ? ? GAcMe ? bmse010448 1
22 1 1 1 H32 H 1 2.06 ? ? 1 ? ? ? GAcMe ? bmse010448 1
23 1 1 1 H33 H 1 2.08 ? ? 1 ? ? ? BAcMe ? bmse010448 1
24 1 1 1 H35 H 1 2.08 ? ? 1 ? ? ? BAcMe ? bmse010448 1
25 1 1 1 H34 H 1 2.08 ? ? 1 ? ? ? BAcMe ? bmse010448 1
26 1 1 1 H37 H 1 2.10 ? ? 1 ? ? ? AAcMe ? bmse010448 1
27 1 1 1 H38 H 1 2.10 ? ? 1 ? ? ? AAcMe ? bmse010448 1
28 1 1 1 H36 H 1 2.10 ? ? 1 ? ? ? AAcMe ? bmse010448 1
29 1 1 1 H40 H 1 2.33 ? ? 1 ? ? ? A4AcMe ? bmse010448 1
30 1 1 1 H39 H 1 2.33 ? ? 1 ? ? ? A4AcMe ? bmse010448 1
31 1 1 1 H41 H 1 2.33 ? ? 1 ? ? ? A4AcMe ? bmse010448 1
32 1 1 1 H44 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1
33 1 1 1 H42 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1
34 1 1 1 H43 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1
35 1 1 1 H45 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1
36 1 1 1 H47 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1
37 1 1 1 H46 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1
38 1 1 1 H50 H 1 3.83 ? ? 1 ? ? ? G1 ? bmse010448 1
39 1 1 1 H51 H 1 4.26 ? ? 1 ? ? ? G2 ? bmse010448 1
40 1 1 1 H52 H 1 5.42 ? ? 1 ? ? ? B ? bmse010448 1
41 1 1 1 H53 H 1 5.92 ? ? 1 ? ? ? A ? bmse010448 1
42 1 1 1 H48 H 1 6.61 ? ? 1 ? ? ? 2 ? bmse010448 1
43 1 1 1 H49 H 1 6.61 ? ? 1 ? ? ? 6 ? bmse010448 1
44 1 1 1 C9 C 13 61.42 ? ? 1 ? ? ? G ? bmse010448 1
45 1 1 1 C17 C 13 72.48 ? ? 1 ? ? ? B ? bmse010448 1
46 1 1 1 C18 C 13 73.03 ? ? 1 ? ? ? A ? bmse010448 1
47 1 1 1 C7 C 13 103.75 ? ? 1 ? ? ? 2 ? bmse010448 1
48 1 1 1 C8 C 13 103.75 ? ? 1 ? ? ? 6 ? bmse010448 1
49 1 1 1 C14 C 13 134.19 ? ? 1 ? ? ? 1 ? bmse010448 1
50 1 1 1 C15 C 13 152.27 ? ? 1 ? ? ? 3 ? bmse010448 1
51 1 1 1 C16 C 13 152.27 ? ? 1 ? ? ? 5 ? bmse010448 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 bmse010448
_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
3 '1D 1H' 2 $sample_2 bmse010448 2
4 '1D 13C' 2 $sample_2 bmse010448 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 ? ? bmse010448 2
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 C4 C 13 20.23 ? ? 1 ? ? ? A4AcMe ? bmse010448 2
2 1 1 1 C1 C 13 20.55 ? ? 1 ? ? ? GAcMe ? bmse010448 2
3 1 1 1 C2 C 13 20.71 ? ? 1 ? ? ? BAcMe ? bmse010448 2
4 1 1 1 C3 C 13 20.83 ? ? 1 ? ? ? AAcMe ? bmse010448 2
5 1 1 1 C5 C 13 56.58 ? ? 1 ? ? ? OMe ? bmse010448 2
6 1 1 1 C6 C 13 56.58 ? ? 1 ? ? ? OMe ? bmse010448 2
7 1 1 1 C9 C 13 62.85 ? ? 1 ? ? ? G ? bmse010448 2
8 1 1 1 C17 C 13 72.99 ? ? 1 ? ? ? B ? bmse010448 2
9 1 1 1 C18 C 13 74.45 ? ? 1 ? ? ? A ? bmse010448 2
10 1 1 1 C7 C 13 104.76 ? ? 1 ? ? ? 2 ? bmse010448 2
11 1 1 1 C8 C 13 104.76 ? ? 1 ? ? ? 6 ? bmse010448 2
12 1 1 1 C19 C 13 129.79 ? ? 1 ? ? ? 4 ? bmse010448 2
13 1 1 1 C14 C 13 135.85 ? ? 1 ? ? ? 1 ? bmse010448 2
14 1 1 1 C15 C 13 153.30 ? ? 1 ? ? ? 3 ? bmse010448 2
15 1 1 1 C16 C 13 153.30 ? ? 1 ? ? ? 5 ? bmse010448 2
16 1 1 1 C13 C 13 168.42 ? ? 1 ? ? ? A4AcC=O ? bmse010448 2
17 1 1 1 C12 C 13 170.00 ? ? 1 ? ? ? AAcC=O ? bmse010448 2
18 1 1 1 C11 C 13 170.21 ? ? 1 ? ? ? BAcC=O ? bmse010448 2
19 1 1 1 C10 C 13 170.65 ? ? 1 ? ? ? GAcC=O ? bmse010448 2
20 1 1 1 H31 H 1 1.99 ? ? 1 ? ? ? GAcMe ? bmse010448 2
21 1 1 1 H30 H 1 1.99 ? ? 1 ? ? ? GAcMe ? bmse010448 2
22 1 1 1 H32 H 1 1.99 ? ? 1 ? ? ? GAcMe ? bmse010448 2
23 1 1 1 H33 H 1 2.01 ? ? 1 ? ? ? BAcMe ? bmse010448 2
24 1 1 1 H35 H 1 2.01 ? ? 1 ? ? ? BAcMe ? bmse010448 2
25 1 1 1 H34 H 1 2.01 ? ? 1 ? ? ? BAcMe ? bmse010448 2
26 1 1 1 H37 H 1 2.08 ? ? 1 ? ? ? AAcMe ? bmse010448 2
27 1 1 1 H38 H 1 2.08 ? ? 1 ? ? ? AAcMe ? bmse010448 2
28 1 1 1 H36 H 1 2.08 ? ? 1 ? ? ? AAcMe ? bmse010448 2
29 1 1 1 H40 H 1 2.21 ? ? 1 ? ? ? A4AcMe ? bmse010448 2
30 1 1 1 H39 H 1 2.21 ? ? 1 ? ? ? A4AcMe ? bmse010448 2
31 1 1 1 H41 H 1 2.21 ? ? 1 ? ? ? A4AcMe ? bmse010448 2
32 1 1 1 H44 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2
33 1 1 1 H42 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2
34 1 1 1 H43 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2
35 1 1 1 H45 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2
36 1 1 1 H47 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2
37 1 1 1 H46 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2
38 1 1 1 H50 H 1 3.91 ? ? 1 ? ? ? G1 ? bmse010448 2
39 1 1 1 H51 H 1 4.23 ? ? 1 ? ? ? G2 ? bmse010448 2
40 1 1 1 H52 H 1 5.41 ? ? 1 ? ? ? B ? bmse010448 2
41 1 1 1 H53 H 1 5.95 ? ? 1 ? ? ? A ? bmse010448 2
42 1 1 1 H48 H 1 6.80 ? ? 1 ? ? ? 2 ? bmse010448 2
43 1 1 1 H49 H 1 6.80 ? ? 1 ? ? ? 6 ? bmse010448 2
44 1 1 1 C9 C 13 62.34 ? ? 1 ? ? ? G ? bmse010448 2
45 1 1 1 C17 C 13 72.99 ? ? 1 ? ? ? B ? bmse010448 2
46 1 1 1 C18 C 13 73.76 ? ? 1 ? ? ? A ? bmse010448 2
47 1 1 1 C7 C 13 104.67 ? ? 1 ? ? ? 2 ? bmse010448 2
48 1 1 1 C8 C 13 104.67 ? ? 1 ? ? ? 6 ? bmse010448 2
49 1 1 1 C14 C 13 135.63 ? ? 1 ? ? ? 1 ? bmse010448 2
50 1 1 1 C15 C 13 153.19 ? ? 1 ? ? ? 3 ? bmse010448 2
51 1 1 1 C16 C 13 153.19 ? ? 1 ? ? ? 5 ? bmse010448 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 bmse010448
_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
5 '1D 13C' 3 $sample_3 bmse010448 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 ? ? bmse010448 3
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 C4 C 13 20.08 ? ? 1 ? ? ? A4AcMe ? bmse010448 3
2 1 1 1 C1 C 13 20.39 ? ? 1 ? ? ? GAcMe ? bmse010448 3
3 1 1 1 C2 C 13 20.46 ? ? 1 ? ? ? BAcMe ? bmse010448 3
4 1 1 1 C3 C 13 20.65 ? ? 1 ? ? ? AAcMe ? bmse010448 3
5 1 1 1 C5 C 13 56.03 ? ? 1 ? ? ? OMe ? bmse010448 3
6 1 1 1 C6 C 13 56.03 ? ? 1 ? ? ? OMe ? bmse010448 3
7 1 1 1 C9 C 13 61.92 ? ? 1 ? ? ? G ? bmse010448 3
8 1 1 1 C17 C 13 71.73 ? ? 1 ? ? ? B ? bmse010448 3
9 1 1 1 C18 C 13 73.17 ? ? 1 ? ? ? A ? bmse010448 3
10 1 1 1 C7 C 13 103.59 ? ? 1 ? ? ? 2 ? bmse010448 3
11 1 1 1 C8 C 13 103.59 ? ? 1 ? ? ? 6 ? bmse010448 3
12 1 1 1 C19 C 13 127.83 ? ? 1 ? ? ? 4 ? bmse010448 3
13 1 1 1 C14 C 13 134.79 ? ? 1 ? ? ? 1 ? bmse010448 3
14 1 1 1 C15 C 13 151.64 ? ? 1 ? ? ? 3 ? bmse010448 3
15 1 1 1 C16 C 13 151.64 ? ? 1 ? ? ? 5 ? bmse010448 3
16 1 1 1 C13 C 13 167.93 ? ? 1 ? ? ? A4AcC=O ? bmse010448 3
17 1 1 1 C12 C 13 169.43 ? ? 1 ? ? ? AAcC=O ? bmse010448 3
18 1 1 1 C11 C 13 169.43 ? ? 1 ? ? ? BAcC=O ? bmse010448 3
19 1 1 1 C10 C 13 169.95 ? ? 1 ? ? ? GAcC=O ? bmse010448 3
stop_
save_