###################################
# 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 bmse010449
_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 bmse010449 1
2 '1D 13C' 1 $sample_1 bmse010449 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 ? ? bmse010449 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 C1 C 13 10.34 ? ? 1 ? ? ? ? ? BG ? bmse010449 1
2 ? ? 1 1 ? 1 C2 C 13 10.38 ? ? 1 ? ? ? ? ? CG ? bmse010449 1
3 ? ? 1 1 ? 1 C6 C 13 31.88 ? ? 1 ? ? ? ? ? BB ? bmse010449 1
4 ? ? 1 1 ? 1 C7 C 13 32.08 ? ? 1 ? ? ? ? ? CB ? bmse010449 1
5 ? ? 1 1 ? 1 C4 C 13 55.78 ? ? 4 ? ? ? ? ? OMe ? bmse010449 1
6 ? ? 1 1 ? 1 C3 C 13 55.85 ? ? 1 ? ? ? ? ? AOMe ? bmse010449 1
7 ? ? 1 1 ? 1 C5 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010449 1
8 ? ? 1 1 ? 1 C15 C 13 62.97 ? ? 1 ? ? ? ? ? AG ? bmse010449 1
9 ? ? 1 1 ? 1 C21 C 13 75.84 ? ? 1 ? ? ? ? ? BA ? bmse010449 1
10 ? ? 1 1 ? 1 C22 C 13 75.84 ? ? 1 ? ? ? ? ? CA ? bmse010449 1
11 ? ? 1 1 ? 1 C28 C 13 84.82 ? ? 1 ? ? ? ? ? AA ? bmse010449 1
12 ? ? 1 1 ? 1 C27 C 13 86.93 ? ? 1 ? ? ? ? ? AB ? bmse010449 1
13 ? ? 1 1 ? 1 C13 C 13 108.86 ? ? 1 ? ? ? ? ? B2 ? bmse010449 1
14 ? ? 1 1 ? 1 C14 C 13 109.47 ? ? 1 ? ? ? ? ? C2 ? bmse010449 1
15 ? ? 1 1 ? 1 C12 C 13 109.47 ? ? 1 ? ? ? ? ? A2 ? bmse010449 1
16 ? ? 1 1 ? 1 C9 C 13 114.41 ? ? 1 ? ? ? ? ? A5 ? bmse010449 1
17 ? ? 1 1 ? 1 C11 C 13 118.92 ? ? 1 ? ? ? ? ? C6 ? bmse010449 1
18 ? ? 1 1 ? 1 C10 C 13 119.35 ? ? 1 ? ? ? ? ? B6 ? bmse010449 1
19 ? ? 1 1 ? 1 C8 C 13 120.90 ? ? 1 ? ? ? ? ? A6 ? bmse010449 1
20 ? ? 1 1 ? 1 C16 C 13 130.01 ? ? 1 ? ? ? ? ? A1 ? bmse010449 1
21 ? ? 1 1 ? 1 C20 C 13 133.19 ? ? 1 ? ? ? ? ? C5 ? bmse010449 1
22 ? ? 1 1 ? 1 C19 C 13 132.12 ? ? 1 ? ? ? ? ? B5 ? bmse010449 1
23 ? ? 1 1 ? 1 C18 C 13 141.36 ? ? 1 ? ? ? ? ? C1 ? bmse010449 1
24 ? ? 1 1 ? 1 C17 C 13 141.74 ? ? 1 ? ? ? ? ? B1 ? bmse010449 1
25 ? ? 1 1 ? 1 C29 C 13 144.75 ? ? 1 ? ? ? ? ? B4 ? bmse010449 1
26 ? ? 1 1 ? 1 C30 C 13 145.98 ? ? 1 ? ? ? ? ? C4 ? bmse010449 1
27 ? ? 1 1 ? 1 C23 C 13 145.98 ? ? 1 ? ? ? ? ? A4 ? bmse010449 1
28 ? ? 1 1 ? 1 C24 C 13 146.80 ? ? 1 ? ? ? ? ? A3 ? bmse010449 1
29 ? ? 1 1 ? 1 C25 C 13 151.72 ? ? 1 ? ? ? ? ? B3 ? bmse010449 1
30 ? ? 1 1 ? 1 C26 C 13 152.24 ? ? 1 ? ? ? ? ? C3 ? bmse010449 1
31 ? ? 1 1 ? 1 HX H 1 0.97 ? ? 1 ? ? ? ? ? BG ? bmse010449 1
32 ? ? 1 1 ? 1 HX H 1 0.97 ? ? 1 ? ? ? ? ? CG ? bmse010449 1
33 ? ? 1 1 ? 1 HX H 1 1.81 ? ? 1 ? ? ? ? ? BB ? bmse010449 1
34 ? ? 1 1 ? 1 HX H 1 1.81 ? ? 1 ? ? ? ? ? CB ? bmse010449 1
35 ? ? 1 1 ? 1 HX H 1 3.55 ? ? 1 ? ? ? ? ? AG ? bmse010449 1
36 ? ? 1 1 ? 1 HX H 1 3.76 ? ? 1 ? ? ? ? ? OMe ? bmse010449 1
37 ? ? 1 1 ? 1 HX H 1 3.84 ? ? 1 ? ? ? ? ? OMe ? bmse010449 1
38 ? ? 1 1 ? 1 HX H 1 3.92 ? ? 1 ? ? ? ? ? OMe ? bmse010449 1
39 ? ? 1 1 ? 1 HX H 1 4.14 ? ? 1 ? ? ? ? ? AB ? bmse010449 1
40 ? ? 1 1 ? 1 HX H 1 4.59 ? ? 1 ? ? ? ? ? AA ? bmse010449 1
41 ? ? 1 1 ? 1 HX H 1 4.59 ? ? 1 ? ? ? ? ? BA ? bmse010449 1
42 ? ? 1 1 ? 1 HX H 1 4.59 ? ? 1 ? ? ? ? ? CA ? bmse010449 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 5 bmse010449 1
1 7 bmse010449 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 bmse010449
_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 bmse010449 2
4 '1D 13C' 2 $sample_2 bmse010449 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 ? ? bmse010449 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 C1 C 13 10.71 ? ? 1 ? ? ? ? ? BG ? bmse010449 2
2 ? ? 1 1 ? 1 C2 C 13 10.77 ? ? 1 ? ? ? ? ? CG ? bmse010449 2
3 ? ? 1 1 ? 1 C6 C 13 33.23 ? ? 1 ? ? ? ? ? BB ? bmse010449 2
4 ? ? 1 1 ? 1 C7 C 13 33.30 ? ? 1 ? ? ? ? ? CB ? bmse010449 2
5 ? ? 1 1 ? 1 C4 C 13 56.06 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
6 ? ? 1 1 ? 1 C3 C 13 56.29 ? ? 1 ? ? ? ? ? AOMe ? bmse010449 2
7 ? ? 1 1 ? 1 C5 C 13 56.33 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
8 ? ? 1 1 ? 1 C15 C 13 62.97 ? ? 1 ? ? ? ? ? AG ? bmse010449 2
9 ? ? 1 1 ? 1 C21 C 13 75.52 ? ? 1 ? ? ? ? ? BA ? bmse010449 2
10 ? ? 1 1 ? 1 C22 C 13 75.52 ? ? 1 ? ? ? ? ? CA ? bmse010449 2
11 ? ? 1 1 ? 1 C28 C 13 85.18 ? ? 1 ? ? ? ? ? AA ? bmse010449 2
12 ? ? 1 1 ? 1 C27 C 13 87.71 ? ? 1 ? ? ? ? ? AB ? bmse010449 2
13 ? ? 1 1 ? 1 C13 C 13 110.17 ? ? 1 ? ? ? ? ? B2 ? bmse010449 2
14 ? ? 1 1 ? 1 C14 C 13 110.55 ? ? 1 ? ? ? ? ? C2 ? bmse010449 2
15 ? ? 1 1 ? 1 C12 C 13 111.94 ? ? 1 ? ? ? ? ? A2 ? bmse010449 2
16 ? ? 1 1 ? 1 C9 C 13 115.56 ? ? 1 ? ? ? ? ? A5 ? bmse010449 2
17 ? ? 1 1 ? 1 C11 C 13 119.26 ? ? 1 ? ? ? ? ? C6 ? bmse010449 2
18 ? ? 1 1 ? 1 C10 C 13 119.57 ? ? 1 ? ? ? ? ? B6 ? bmse010449 2
19 ? ? 1 1 ? 1 C8 C 13 121.33 ? ? 1 ? ? ? ? ? A6 ? bmse010449 2
20 ? ? 1 1 ? 1 C16 C 13 131.38 ? ? 1 ? ? ? ? ? A1 ? bmse010449 2
21 ? ? 1 1 ? 1 C20 C 13 133.24 ? ? 1 ? ? ? ? ? C5 ? bmse010449 2
22 ? ? 1 1 ? 1 C19 C 13 133.91 ? ? 1 ? ? ? ? ? B5 ? bmse010449 2
23 ? ? 1 1 ? 1 C18 C 13 143.38 ? ? 1 ? ? ? ? ? C1 ? bmse010449 2
24 ? ? 1 1 ? 1 C17 C 13 143.72 ? ? 1 ? ? ? ? ? B1 ? bmse010449 2
25 ? ? 1 1 ? 1 C29 C 13 145.95 ? ? 1 ? ? ? ? ? B4 ? bmse010449 2
26 ? ? 1 1 ? 1 C30 C 13 146.73 ? ? 1 ? ? ? ? ? C4 ? bmse010449 2
27 ? ? 1 1 ? 1 C23 C 13 147.43 ? ? 1 ? ? ? ? ? A4 ? bmse010449 2
28 ? ? 1 1 ? 1 C24 C 13 148.16 ? ? 1 ? ? ? ? ? A3 ? bmse010449 2
29 ? ? 1 1 ? 1 C25 C 13 152.75 ? ? 1 ? ? ? ? ? B3 ? bmse010449 2
30 ? ? 1 1 ? 1 C26 C 13 153.15 ? ? 1 ? ? ? ? ? C3 ? bmse010449 2
31 ? ? 1 1 ? 1 H40 H 1 0.96 ? ? 1 ? ? ? ? ? BG ? bmse010449 2
32 ? ? 1 1 ? 1 H41 H 1 0.96 ? ? 1 ? ? ? ? ? BG ? bmse010449 2
33 ? ? 1 1 ? 1 H42 H 1 0.96 ? ? 1 ? ? ? ? ? BG ? bmse010449 2
34 ? ? 1 1 ? 1 H43 H 1 0.96 ? ? 1 ? ? ? ? ? CG ? bmse010449 2
35 ? ? 1 1 ? 1 H44 H 1 0.96 ? ? 1 ? ? ? ? ? CG ? bmse010449 2
36 ? ? 1 1 ? 1 H45 H 1 0.96 ? ? 1 ? ? ? ? ? CG ? bmse010449 2
37 ? ? 1 1 ? 1 H55 H 1 1.75 ? ? 1 ? ? ? ? ? BB ? bmse010449 2
38 ? ? 1 1 ? 1 H56 H 1 1.75 ? ? 1 ? ? ? ? ? BB ? bmse010449 2
39 ? ? 1 1 ? 1 H57 H 1 1.75 ? ? 1 ? ? ? ? ? CB ? bmse010449 2
40 ? ? 1 1 ? 1 H58 H 1 1.75 ? ? 1 ? ? ? ? ? CB ? bmse010449 2
41 ? ? 1 1 ? 1 H66 H 1 3.48 ? ? 1 ? ? ? ? ? AG1 ? bmse010449 2
42 ? ? 1 1 ? 1 H67 H 1 3.70 ? ? 1 ? ? ? ? ? AG2 ? bmse010449 2
43 ? ? 1 1 ? 1 H46 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
44 ? ? 1 1 ? 1 H47 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
45 ? ? 1 1 ? 1 H48 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
46 ? ? 1 1 ? 1 H49 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
47 ? ? 1 1 ? 1 H50 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
48 ? ? 1 1 ? 1 H51 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
49 ? ? 1 1 ? 1 H52 H 1 3.92 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
50 ? ? 1 1 ? 1 H53 H 1 3.92 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
51 ? ? 1 1 ? 1 H54 H 1 3.92 ? ? 4 ? ? ? ? ? OMe ? bmse010449 2
52 ? ? 1 1 ? 1 H70 H 1 4.03 ? ? 1 ? ? ? ? ? AB ? bmse010449 2
53 ? ? 1 1 ? 1 H68 H 1 4.60 ? ? 1 ? ? ? ? ? BA ? bmse010449 2
54 ? ? 1 1 ? 1 H69 H 1 4.60 ? ? 1 ? ? ? ? ? CA ? bmse010449 2
55 ? ? 1 1 ? 1 H71 H 1 4.77 ? ? 1 ? ? ? ? ? AA ? bmse010449 2
56 ? ? 1 1 ? 1 H60 H 1 6.84 ? ? 1 ? ? ? ? ? A5 ? bmse010449 2
57 ? ? 1 1 ? 1 H59 H 1 6.89 ? ? 1 ? ? ? ? ? A6 ? bmse010449 2
58 ? ? 1 1 ? 1 H62 H 1 6.96 ? ? 1 ? ? ? ? ? C6 ? bmse010449 2
59 ? ? 1 1 ? 1 H63 H 1 7.01 ? ? 1 ? ? ? ? ? A2 ? bmse010449 2
60 ? ? 1 1 ? 1 H61 H 1 7.05 ? ? 1 ? ? ? ? ? B6 ? bmse010449 2
61 ? ? 1 1 ? 1 H65 H 1 7.06 ? ? 1 ? ? ? ? ? C2 ? bmse010449 2
62 ? ? 1 1 ? 1 H65 H 1 7.08 ? ? 1 ? ? ? ? ? C2 ? bmse010449 2
63 ? ? 1 1 ? 1 H64 H 1 7.14 ? ? 1 ? ? ? ? ? B2 ? bmse010449 2
64 ? ? 1 1 ? 1 H64 H 1 7.16 ? ? 1 ? ? ? ? ? B2 ? bmse010449 2
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 5 bmse010449 2
1 7 bmse010449 2
2 43 bmse010449 2
2 44 bmse010449 2
2 45 bmse010449 2
2 46 bmse010449 2
2 47 bmse010449 2
2 48 bmse010449 2
2 49 bmse010449 2
2 50 bmse010449 2
2 51 bmse010449 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 bmse010449
_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 1H' 3 $sample_3 bmse010449 3
6 '1D 13C' 3 $sample_3 bmse010449 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 ? ? bmse010449 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 C1 C 13 10.39 ? ? 1 ? ? ? ? ? BG ? bmse010449 3
2 ? ? 1 1 ? 1 C2 C 13 10.49 ? ? 1 ? ? ? ? ? CG ? bmse010449 3
3 ? ? 1 1 ? 1 C6 C 13 32.11 ? ? 1 ? ? ? ? ? BB ? bmse010449 3
4 ? ? 1 1 ? 1 C7 C 13 32.11 ? ? 1 ? ? ? ? ? CB ? bmse010449 3
5 ? ? 1 1 ? 1 C4 C 13 55.54 ? ? 4 ? ? ? ? ? OMe ? bmse010449 3
6 ? ? 1 1 ? 1 C3 C 13 55.69 ? ? 1 ? ? ? ? ? AOMe ? bmse010449 3
7 ? ? 1 1 ? 1 C5 C 13 55.80 ? ? 4 ? ? ? ? ? OMe ? bmse010449 3
8 ? ? 1 1 ? 1 C15 C 13 60.66 ? ? 1 ? ? ? ? ? AG ? bmse010449 3
9 ? ? 1 1 ? 1 C21 C 13 73.63 ? ? 1 ? ? ? ? ? BA ? bmse010449 3
10 ? ? 1 1 ? 1 C22 C 13 73.63 ? ? 1 ? ? ? ? ? CA ? bmse010449 3
11 ? ? 1 1 ? 1 C28 C 13 83.34 ? ? 1 ? ? ? ? ? AA ? bmse010449 3
12 ? ? 1 1 ? 1 C27 C 13 85.57 ? ? 1 ? ? ? ? ? AB ? bmse010449 3
13 ? ? 1 1 ? 1 C13 C 13 109.45 ? ? 1 ? ? ? ? ? B2 ? bmse010449 3
14 ? ? 1 1 ? 1 C14 C 13 109.57 ? ? 1 ? ? ? ? ? C2 ? bmse010449 3
15 ? ? 1 1 ? 1 C12 C 13 111.82 ? ? 1 ? ? ? ? ? A2 ? bmse010449 3
16 ? ? 1 1 ? 1 C9 C 13 115.14 ? ? 1 ? ? ? ? ? A5 ? bmse010449 3
17 ? ? 1 1 ? 1 C11 C 13 117.93 ? ? 1 ? ? ? ? ? C6 ? bmse010449 3
18 ? ? 1 1 ? 1 C10 C 13 117.93 ? ? 1 ? ? ? ? ? B6 ? bmse010449 3
19 ? ? 1 1 ? 1 C8 C 13 120.11 ? ? 1 ? ? ? ? ? A6 ? bmse010449 3
20 ? ? 1 1 ? 1 C16 C 13 129.59 ? ? 1 ? ? ? ? ? A1 ? bmse010449 3
21 ? ? 1 1 ? 1 C20 C 13 131.87 ? ? 1 ? ? ? ? ? C5 ? bmse010449 3
22 ? ? 1 1 ? 1 C19 C 13 132.08 ? ? 1 ? ? ? ? ? B5 ? bmse010449 3
23 ? ? 1 1 ? 1 C18 C 13 142.41 ? ? 1 ? ? ? ? ? C1 ? bmse010449 3
24 ? ? 1 1 ? 1 C17 C 13 142.41 ? ? 1 ? ? ? ? ? B1 ? bmse010449 3
25 ? ? 1 1 ? 1 C29 C 13 144.87 ? ? 1 ? ? ? ? ? B4 ? bmse010449 3
26 ? ? 1 1 ? 1 C30 C 13 145.04 ? ? 1 ? ? ? ? ? C4 ? bmse010449 3
27 ? ? 1 1 ? 1 C23 C 13 146.31 ? ? 1 ? ? ? ? ? A4 ? bmse010449 3
28 ? ? 1 1 ? 1 C24 C 13 147.18 ? ? 1 ? ? ? ? ? A3 ? bmse010449 3
29 ? ? 1 1 ? 1 C25 C 13 151.68 ? ? 1 ? ? ? ? ? B3 ? bmse010449 3
30 ? ? 1 1 ? 1 C26 C 13 151.68 ? ? 1 ? ? ? ? ? C3 ? bmse010449 3
31 ? ? 1 1 ? 1 HX H 1 0.90 ? ? 1 ? ? ? ? ? BG ? bmse010449 3
32 ? ? 1 1 ? 1 HX H 1 0.90 ? ? 1 ? ? ? ? ? CG ? bmse010449 3
33 ? ? 1 1 ? 1 HX H 1 1.66 ? ? 1 ? ? ? ? ? BB ? bmse010449 3
34 ? ? 1 1 ? 1 HX H 1 1.66 ? ? 1 ? ? ? ? ? CB ? bmse010449 3
35 ? ? 1 1 ? 1 HX H 1 3.22 ? ? 1 ? ? ? ? ? AG1 ? bmse010449 3
36 ? ? 1 1 ? 1 HX H 1 3.86 ? ? 1 ? ? ? ? ? AG2 ? bmse010449 3
37 ? ? 1 1 ? 1 HX H 1 3.84 ? ? 1 ? ? ? ? ? AB ? bmse010449 3
38 ? ? 1 1 ? 1 HX H 1 4.47 ? ? 1 ? ? ? ? ? BA ? bmse010449 3
39 ? ? 1 1 ? 1 HX H 1 4.47 ? ? 1 ? ? ? ? ? CA ? bmse010449 3
40 ? ? 1 1 ? 1 HX H 1 4.81 ? ? 1 ? ? ? ? ? AA ? bmse010449 3
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 5 bmse010449 3
1 7 bmse010449 3
stop_
save_