###################################
# 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 50616
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name A3T3_1H_298K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 5
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5
_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.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H TOCSY' . . . 50616 1
2 '2D 1H-1H NOESY' . . . 50616 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 . . 50616 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 DC H1' H 1 5.75 0.02 . 1 . . . . . 1 DC H1' . 50616 1
2 . 1 . 1 1 1 DC H2' H 1 1.95 0.02 . . . . . . . 1 DC H2' . 50616 1
3 . 1 . 1 1 1 DC H2'' H 1 2.38 0.02 . . . . . . . 1 DC H2'' . 50616 1
4 . 1 . 1 1 1 DC H3' H 1 4.66 0.02 . 1 . . . . . 1 DC H3' . 50616 1
5 . 1 . 1 1 1 DC H4' H 1 4.04 0.02 . 1 . . . . . 1 DC H4' . 50616 1
6 . 1 . 1 1 1 DC H5 H 1 5.89 0.02 . 1 . . . . . 1 DC H5 . 50616 1
7 . 1 . 1 1 1 DC H6 H 1 7.61 0.02 . 1 . . . . . 1 DC H6 . 50616 1
8 . 1 . 1 2 2 DG H1' H 1 5.85 0.02 . 1 . . . . . 2 DG H1' . 50616 1
9 . 1 . 1 2 2 DG H2' H 1 2.62 0.02 . . . . . . . 2 DG H2' . 50616 1
10 . 1 . 1 2 2 DG H2'' H 1 2.69 0.02 . . . . . . . 2 DG H2'' . 50616 1
11 . 1 . 1 2 2 DG H3' H 1 4.94 0.02 . 1 . . . . . 2 DG H3' . 50616 1
12 . 1 . 1 2 2 DG H4' H 1 4.32 0.02 . 1 . . . . . 2 DG H4' . 50616 1
13 . 1 . 1 2 2 DG H8 H 1 7.93 0.02 . 1 . . . . . 2 DG H8 . 50616 1
14 . 1 . 1 3 3 DC H1' H 1 5.39 0.02 . 1 . . . . . 3 DC H1' . 50616 1
15 . 1 . 1 3 3 DC H2' H 1 1.84 0.02 . . . . . . . 3 DC H2' . 50616 1
16 . 1 . 1 3 3 DC H2'' H 1 2.20 0.02 . . . . . . . 3 DC H2'' . 50616 1
17 . 1 . 1 3 3 DC H3' H 1 4.77 0.02 . 1 . . . . . 3 DC H3' . 50616 1
18 . 1 . 1 3 3 DC H4' H 1 4.09 0.02 . 1 . . . . . 3 DC H4' . 50616 1
19 . 1 . 1 3 3 DC H5 H 1 5.41 0.02 . 1 . . . . . 3 DC H5 . 50616 1
20 . 1 . 1 3 3 DC H6 H 1 7.30 0.02 . 1 . . . . . 3 DC H6 . 50616 1
21 . 1 . 1 4 4 DA H1' H 1 5.79 0.02 . 1 . . . . . 4 DA H1' . 50616 1
22 . 1 . 1 4 4 DA H2' H 1 2.72 0.02 . . . . . . . 4 DA H2' . 50616 1
23 . 1 . 1 4 4 DA H2'' H 1 2.86 0.02 . . . . . . . 4 DA H2'' . 50616 1
24 . 1 . 1 4 4 DA H3' H 1 5.02 0.02 . 1 . . . . . 4 DA H3' . 50616 1
25 . 1 . 1 4 4 DA H4' H 1 4.36 0.02 . 1 . . . . . 4 DA H4' . 50616 1
26 . 1 . 1 4 4 DA H8 H 1 8.18 0.02 . 1 . . . . . 4 DA H8 . 50616 1
27 . 1 . 1 5 5 DA H1' H 1 5.88 0.02 . 1 . . . . . 5 DA H1' . 50616 1
28 . 1 . 1 5 5 DA H2' H 1 2.63 0.02 . . . . . . . 5 DA H2' . 50616 1
29 . 1 . 1 5 5 DA H2'' H 1 2.87 0.02 . . . . . . . 5 DA H2'' . 50616 1
30 . 1 . 1 5 5 DA H3' H 1 5.03 0.02 . 1 . . . . . 5 DA H3' . 50616 1
31 . 1 . 1 5 5 DA H4' H 1 4.44 0.02 . 1 . . . . . 5 DA H4' . 50616 1
32 . 1 . 1 5 5 DA H8 H 1 8.08 0.02 . 1 . . . . . 5 DA H8 . 50616 1
33 . 1 . 1 6 6 DA H1' H 1 6.12 0.02 . 1 . . . . . 6 DA H1' . 50616 1
34 . 1 . 1 6 6 DA H2' H 1 2.54 0.02 . . . . . . . 6 DA H2' . 50616 1
35 . 1 . 1 6 6 DA H2'' H 1 2.92 0.02 . . . . . . . 6 DA H2'' . 50616 1
36 . 1 . 1 6 6 DA H3' H 1 4.98 0.02 . 1 . . . . . 6 DA H3' . 50616 1
37 . 1 . 1 6 6 DA H4' H 1 4.45 0.02 . 1 . . . . . 6 DA H4' . 50616 1
38 . 1 . 1 6 6 DA H8 H 1 8.07 0.02 . 1 . . . . . 6 DA H8 . 50616 1
39 . 1 . 1 7 7 DT H1' H 1 5.90 0.02 . 1 . . . . . 7 DT H1' . 50616 1
40 . 1 . 1 7 7 DT H2' H 1 1.99 0.02 . . . . . . . 7 DT H2' . 50616 1
41 . 1 . 1 7 7 DT H2'' H 1 2.57 0.02 . . . . . . . 7 DT H2'' . 50616 1
42 . 1 . 1 7 7 DT H3' H 1 4.83 0.02 . 1 . . . . . 7 DT H3' . 50616 1
43 . 1 . 1 7 7 DT H4' H 1 4.21 0.02 . 1 . . . . . 7 DT H4' . 50616 1
44 . 1 . 1 7 7 DT H6 H 1 7.08 0.02 . 1 . . . . . 7 DT H6 . 50616 1
45 . 1 . 1 7 7 DT H71 H 1 1.23 0.02 . 1 . . . . . 7 DT H71 . 50616 1
46 . 1 . 1 8 8 DT H1' H 1 6.11 0.02 . 1 . . . . . 8 DT H1' . 50616 1
47 . 1 . 1 8 8 DT H2' H 1 2.17 0.02 . . . . . . . 8 DT H2' . 50616 1
48 . 1 . 1 8 8 DT H2'' H 1 2.61 0.02 . . . . . . . 8 DT H2'' . 50616 1
49 . 1 . 1 8 8 DT H3' H 1 4.89 0.02 . 1 . . . . . 8 DT H3' . 50616 1
50 . 1 . 1 8 8 DT H4' H 1 4.22 0.02 . 1 . . . . . 8 DT H4' . 50616 1
51 . 1 . 1 8 8 DT H6 H 1 7.40 0.02 . 1 . . . . . 8 DT H6 . 50616 1
52 . 1 . 1 8 8 DT H71 H 1 1.51 0.02 . 1 . . . . . 8 DT H71 . 50616 1
53 . 1 . 1 9 9 DT H1' H 1 5.80 0.02 . 1 . . . . . 9 DT H1' . 50616 1
54 . 1 . 1 9 9 DT H2' H 1 2.06 0.02 . . . . . . . 9 DT H2' . 50616 1
55 . 1 . 1 9 9 DT H2'' H 1 2.46 0.02 . . . . . . . 9 DT H2'' . 50616 1
56 . 1 . 1 9 9 DT H3' H 1 4.90 0.02 . 1 . . . . . 9 DT H3' . 50616 1
57 . 1 . 1 9 9 DT H4' H 1 4.15 0.02 . 1 . . . . . 9 DT H4' . 50616 1
58 . 1 . 1 9 9 DT H6 H 1 7.27 0.02 . 1 . . . . . 9 DT H6 . 50616 1
59 . 1 . 1 9 9 DT H71 H 1 1.64 0.02 . 1 . . . . . 9 DT H71 . 50616 1
60 . 1 . 1 10 10 DG H1' H 1 5.80 0.02 . 1 . . . . . 10 DG H1' . 50616 1
61 . 1 . 1 10 10 DG H2' H 1 2.60 0.02 . . . . . . . 10 DG H2' . 50616 1
62 . 1 . 1 10 10 DG H2'' H 1 2.64 0.02 . . . . . . . 10 DG H2'' . 50616 1
63 . 1 . 1 10 10 DG H3' H 1 4.98 0.02 . 1 . . . . . 10 DG H3' . 50616 1
64 . 1 . 1 10 10 DG H4' H 1 4.37 0.02 . 1 . . . . . 10 DG H4' . 50616 1
65 . 1 . 1 10 10 DG H8 H 1 7.90 0.02 . 1 . . . . . 10 DG H8 . 50616 1
66 . 1 . 1 11 11 DC H1' H 1 5.76 0.02 . 1 . . . . . 11 DC H1' . 50616 1
67 . 1 . 1 11 11 DC H2' H 1 1.88 0.02 . . . . . . . 11 DC H2' . 50616 1
68 . 1 . 1 11 11 DC H2'' H 1 2.32 0.02 . . . . . . . 11 DC H2'' . 50616 1
69 . 1 . 1 11 11 DC H3' H 1 4.79 0.02 . 1 . . . . . 11 DC H3' . 50616 1
70 . 1 . 1 11 11 DC H4' H 1 4.15 0.02 . 1 . . . . . 11 DC H4' . 50616 1
71 . 1 . 1 11 11 DC H5 H 1 5.44 0.02 . 1 . . . . . 11 DC H5 . 50616 1
72 . 1 . 1 11 11 DC H6 H 1 7.40 0.02 . 1 . . . . . 11 DC H6 . 50616 1
73 . 1 . 1 12 12 DG H1' H 1 6.13 0.02 . 1 . . . . . 12 DG H1' . 50616 1
74 . 1 . 1 12 12 DG H2' H 1 2.35 0.02 . . . . . . . 12 DG H2' . 50616 1
75 . 1 . 1 12 12 DG H2'' H 1 2.61 0.02 . . . . . . . 12 DG H2'' . 50616 1
76 . 1 . 1 12 12 DG H3' H 1 4.65 0.02 . 1 . . . . . 12 DG H3' . 50616 1
77 . 1 . 1 12 12 DG H4' H 1 4.15 0.02 . 1 . . . . . 12 DG H4' . 50616 1
78 . 1 . 1 12 12 DG H8 H 1 7.93 0.02 . 1 . . . . . 12 DG H8 . 50616 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 50616
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name A3T3_31P_283K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2
_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.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err 0.01
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
3 '2D 1H-31P HSQC' . . . 50616 2
4 '1D 31P' . . . 50616 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 . . 50616 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 2
2 . 1 . 1 2 2 DG P P 31 -0.50 0.01 . 1 . . . . . 2 G P . 50616 2
3 . 1 . 1 3 3 DC P P 31 -0.18 0.01 . 1 . . . . . 3 C P . 50616 2
4 . 1 . 1 4 4 DA P P 31 -0.66 0.01 . 1 . . . . . 4 A P . 50616 2
5 . 1 . 1 5 5 DA P P 31 -0.66 0.01 . 1 . . . . . 5 A P . 50616 2
6 . 1 . 1 6 6 DA P P 31 -0.66 0.01 . 1 . . . . . 6 A P . 50616 2
7 . 1 . 1 7 7 DT P P 31 -0.75 0.01 . 1 . . . . . 7 T P . 50616 2
8 . 1 . 1 8 8 DT P P 31 -0.66 0.01 . 1 . . . . . 8 T P . 50616 2
9 . 1 . 1 9 9 DT P P 31 -0.50 0.01 . 1 . . . . . 9 T P . 50616 2
10 . 1 . 1 10 10 DG P P 31 -0.21 0.01 . 1 . . . . . 10 G P . 50616 2
11 . 1 . 1 11 11 DC P P 31 -0.21 0.01 . 1 . . . . . 11 C P . 50616 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 50616
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Name A3T3_31P_288K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 3
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3
_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.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err 0.01
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
3 '2D 1H-31P HSQC' . . . 50616 3
5 '1D 31P' . . . 50616 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 . . 50616 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 3
2 . 1 . 1 2 2 DG P P 31 -0.50 0.01 . 1 . . . . . 2 G P . 50616 3
3 . 1 . 1 3 3 DC P P 31 -0.20 0.01 . 1 . . . . . 3 C P . 50616 3
4 . 1 . 1 4 4 DA P P 31 -0.65 0.01 . 1 . . . . . 4 A P . 50616 3
5 . 1 . 1 5 5 DA P P 31 -0.65 0.01 . 1 . . . . . 5 A P . 50616 3
6 . 1 . 1 6 6 DA P P 31 -0.65 0.01 . 1 . . . . . 6 A P . 50616 3
7 . 1 . 1 7 7 DT P P 31 -0.76 0.01 . 1 . . . . . 7 T P . 50616 3
8 . 1 . 1 8 8 DT P P 31 -0.65 0.01 . 1 . . . . . 8 T P . 50616 3
9 . 1 . 1 9 9 DT P P 31 -0.49 0.01 . 1 . . . . . 9 T P . 50616 3
10 . 1 . 1 10 10 DG P P 31 -0.23 0.01 . 1 . . . . . 10 G P . 50616 3
11 . 1 . 1 11 11 DC P P 31 -0.23 0.01 . 1 . . . . . 11 C P . 50616 3
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_4
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4
_Assigned_chem_shift_list.Entry_ID 50616
_Assigned_chem_shift_list.ID 4
_Assigned_chem_shift_list.Name A3T3_31P_293K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 4
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4
_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.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err 0.01
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
3 '2D 1H-31P HSQC' . . . 50616 4
6 '1D 31P' . . . 50616 4
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 . . 50616 4
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 4
2 . 1 . 1 2 2 DG P P 31 -0.51 0.01 . 1 . . . . . 2 G P . 50616 4
3 . 1 . 1 3 3 DC P P 31 -0.21 0.01 . 1 . . . . . 3 C P . 50616 4
4 . 1 . 1 4 4 DA P P 31 -0.65 0.01 . 1 . . . . . 4 A P . 50616 4
5 . 1 . 1 5 5 DA P P 31 -0.65 0.01 . 1 . . . . . 5 A P . 50616 4
6 . 1 . 1 6 6 DA P P 31 -0.68 0.01 . 1 . . . . . 6 A P . 50616 4
7 . 1 . 1 7 7 DT P P 31 -0.76 0.01 . 1 . . . . . 7 T P . 50616 4
8 . 1 . 1 8 8 DT P P 31 -0.65 0.01 . 1 . . . . . 8 T P . 50616 4
9 . 1 . 1 9 9 DT P P 31 -0.48 0.01 . 1 . . . . . 9 T P . 50616 4
10 . 1 . 1 10 10 DG P P 31 -0.24 0.01 . 1 . . . . . 10 G P . 50616 4
11 . 1 . 1 11 11 DC P P 31 -0.24 0.01 . 1 . . . . . 11 C P . 50616 4
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_5
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5
_Assigned_chem_shift_list.Entry_ID 50616
_Assigned_chem_shift_list.ID 5
_Assigned_chem_shift_list.Name A3T3_31P_298K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 5
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5
_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.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err 0.01
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
3 '2D 1H-31P HSQC' . . . 50616 5
7 '1D 31P' . . . 50616 5
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 . . 50616 5
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 5
2 . 1 . 1 2 2 DG P P 31 -0.52 0.01 . 1 . . . . . 2 G P . 50616 5
3 . 1 . 1 3 3 DC P P 31 -0.26 0.01 . 1 . . . . . 3 C P . 50616 5
4 . 1 . 1 4 4 DA P P 31 -0.64 0.01 . 1 . . . . . 4 A P . 50616 5
5 . 1 . 1 5 5 DA P P 31 -0.64 0.01 . 1 . . . . . 5 A P . 50616 5
6 . 1 . 1 6 6 DA P P 31 -0.69 0.01 . 1 . . . . . 6 A P . 50616 5
7 . 1 . 1 7 7 DT P P 31 -0.77 0.01 . 1 . . . . . 7 T P . 50616 5
8 . 1 . 1 8 8 DT P P 31 -0.67 0.01 . 1 . . . . . 8 T P . 50616 5
9 . 1 . 1 9 9 DT P P 31 -0.48 0.01 . 1 . . . . . 9 T P . 50616 5
10 . 1 . 1 10 10 DG P P 31 -0.23 0.01 . 1 . . . . . 10 G P . 50616 5
11 . 1 . 1 11 11 DC P P 31 -0.26 0.01 . 1 . . . . . 11 C P . 50616 5
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_6
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6
_Assigned_chem_shift_list.Entry_ID 50616
_Assigned_chem_shift_list.ID 6
_Assigned_chem_shift_list.Name A3T3_31P_303K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 6
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_6
_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.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err 0.01
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
3 '2D 1H-31P HSQC' . . . 50616 6
8 '1D 31P' . . . 50616 6
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 . . 50616 6
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 6
2 . 1 . 1 2 2 DG P P 31 -0.52 0.01 . 1 . . . . . 2 G P . 50616 6
3 . 1 . 1 3 3 DC P P 31 -0.26 0.01 . 1 . . . . . 3 C P . 50616 6
4 . 1 . 1 4 4 DA P P 31 -0.63 0.01 . 1 . . . . . 4 A P . 50616 6
5 . 1 . 1 5 5 DA P P 31 -0.63 0.01 . 1 . . . . . 5 A P . 50616 6
6 . 1 . 1 6 6 DA P P 31 -0.70 0.01 . 1 . . . . . 6 A P . 50616 6
7 . 1 . 1 7 7 DT P P 31 -0.77 0.01 . 1 . . . . . 7 T P . 50616 6
8 . 1 . 1 8 8 DT P P 31 -0.67 0.01 . 1 . . . . . 8 T P . 50616 6
9 . 1 . 1 9 9 DT P P 31 -0.48 0.01 . 1 . . . . . 9 T P . 50616 6
10 . 1 . 1 10 10 DG P P 31 -0.26 0.01 . 1 . . . . . 10 G P . 50616 6
11 . 1 . 1 11 11 DC P P 31 -0.26 0.01 . 1 . . . . . 11 C P . 50616 6
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_7
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7
_Assigned_chem_shift_list.Entry_ID 50616
_Assigned_chem_shift_list.ID 7
_Assigned_chem_shift_list.Name A3T3_31P_308K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 7
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_7
_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.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err 0.01
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
3 '2D 1H-31P HSQC' . . . 50616 7
9 '1D 31P' . . . 50616 7
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 . . 50616 7
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 DC P P 31 -0.42 0.01 . 1 . . . . . 1 C P . 50616 7
2 . 1 . 1 2 2 DG P P 31 -0.55 0.01 . 1 . . . . . 2 G P . 50616 7
3 . 1 . 1 3 3 DC P P 31 -0.32 0.01 . 1 . . . . . 3 C P . 50616 7
4 . 1 . 1 4 4 DA P P 31 -0.62 0.01 . 1 . . . . . 4 A P . 50616 7
5 . 1 . 1 5 5 DA P P 31 -0.62 0.01 . 1 . . . . . 5 A P . 50616 7
6 . 1 . 1 6 6 DA P P 31 -0.71 0.01 . 1 . . . . . 6 A P . 50616 7
7 . 1 . 1 7 7 DT P P 31 -0.78 0.01 . 1 . . . . . 7 T P . 50616 7
8 . 1 . 1 8 8 DT P P 31 -0.68 0.01 . 1 . . . . . 8 T P . 50616 7
9 . 1 . 1 9 9 DT P P 31 -0.49 0.01 . 1 . . . . . 9 T P . 50616 7
10 . 1 . 1 10 10 DG P P 31 -0.27 0.01 . 1 . . . . . 10 G P . 50616 7
11 . 1 . 1 11 11 DC P P 31 -0.30 0.01 . 1 . . . . . 11 C P . 50616 7
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_8
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8
_Assigned_chem_shift_list.Entry_ID 50616
_Assigned_chem_shift_list.ID 8
_Assigned_chem_shift_list.Name A3T3_31P_313K_NMR_Star
_Assigned_chem_shift_list.Sample_condition_list_ID 8
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_8
_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.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err 0.01
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.'
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
3 '2D 1H-31P HSQC' . . . 50616 8
10 '1D 31P' . . . 50616 8
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 . . 50616 8
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_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 DC P P 31 -0.42 0.01 . 1 . . . . . 1 C P . 50616 8
2 . 1 . 1 2 2 DG P P 31 -0.57 0.01 . 1 . . . . . 2 G P . 50616 8
3 . 1 . 1 3 3 DC P P 31 -0.35 0.01 . 1 . . . . . 3 C P . 50616 8
4 . 1 . 1 4 4 DA P P 31 -0.63 0.01 . 1 . . . . . 4 A P . 50616 8
5 . 1 . 1 5 5 DA P P 31 -0.63 0.01 . 1 . . . . . 5 A P . 50616 8
6 . 1 . 1 6 6 DA P P 31 -0.72 0.01 . 1 . . . . . 6 A P . 50616 8
7 . 1 . 1 7 7 DT P P 31 -0.79 0.01 . 1 . . . . . 7 T P . 50616 8
8 . 1 . 1 8 8 DT P P 31 -0.69 0.01 . 1 . . . . . 8 T P . 50616 8
9 . 1 . 1 9 9 DT P P 31 -0.50 0.01 . 1 . . . . . 9 T P . 50616 8
10 . 1 . 1 10 10 DG P P 31 -0.29 0.01 . 1 . . . . . 10 G P . 50616 8
11 . 1 . 1 11 11 DC P P 31 -0.32 0.01 . 1 . . . . . 11 C P . 50616 8
stop_
save_