###################################
# 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_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one
_Assigned_chem_shift_list.Entry_ID 4235
_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_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one
_Assigned_chem_shift_list.Chem_shift_1H_err .
_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 .
_Assigned_chem_shift_list.Details
;
1H and 31P Chemical Shift Data for: [d(GCGAATTCGC)2]
in 50 mM NaCl, 10 mM phosphate, pH 6.5, D2O, 303 K
imino 1H data were obtained at 293K; aminos were not assigned
for the beta anomeric residues, only 1 proton on C5' could be assigned
to a residue, but were not stereospecifically assigned due to overlap.
See Aramini et al., 1996 Biochemistry 35, 9355-9365 (1996).
;
_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 $sample_one . 4235 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_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 DG H1 H 1 13.031 0.005 . 1 . . . . . . . . 4235 1
2 . 1 1 1 1 DG H8 H 1 7.926 0.005 . 1 . . . . . . . . 4235 1
3 . 1 1 1 1 DG H1' H 1 5.949 0.005 . 1 . . . . . . . . 4235 1
4 . 1 1 1 1 DG H2' H 1 2.554 0.005 . 1 . . . . . . . . 4235 1
5 . 1 1 1 1 DG H2'' H 1 2.744 0.005 . 1 . . . . . . . . 4235 1
6 . 1 1 1 1 DG H3' H 1 4.822 0.005 . 1 . . . . . . . . 4235 1
7 . 1 1 1 1 DG H4' H 1 4.210 0.005 . 1 . . . . . . . . 4235 1
8 . 1 1 1 1 DG H5' H 1 3.682 0.005 . 2 . . . . . . . . 4235 1
9 . 1 1 2 2 DC H5 H 1 5.350 0.005 . 1 . . . . . . . . 4235 1
10 . 1 1 2 2 DC H6 H 1 7.331 0.005 . 1 . . . . . . . . 4235 1
11 . 1 1 2 2 DC H1' H 1 5.616 0.005 . 1 . . . . . . . . 4235 1
12 . 1 1 2 2 DC H2' H 1 1.937 0.005 . 1 . . . . . . . . 4235 1
13 . 1 1 2 2 DC H2'' H 1 2.305 0.005 . 1 . . . . . . . . 4235 1
14 . 1 1 2 2 DC H3' H 1 4.820 0.005 . 1 . . . . . . . . 4235 1
15 . 1 1 2 2 DC H4' H 1 4.127 0.005 . 1 . . . . . . . . 4235 1
16 . 1 1 2 2 DC H5' H 1 4.085 0.005 . 2 . . . . . . . . 4235 1
17 . 1 1 2 2 DC P P 31 -0.57 0.02 . 1 . . . . . . . . 4235 1
18 . 1 1 3 3 DG H1 H 1 12.727 0.005 . 1 . . . . . . . . 4235 1
19 . 1 1 3 3 DG H8 H 1 7.847 0.005 . 1 . . . . . . . . 4235 1
20 . 1 1 3 3 DG H1' H 1 5.457 0.005 . 1 . . . . . . . . 4235 1
21 . 1 1 3 3 DG H2' H 1 2.654 0.005 . 1 . . . . . . . . 4235 1
22 . 1 1 3 3 DG H2'' H 1 2.749 0.005 . 1 . . . . . . . . 4235 1
23 . 1 1 3 3 DG H3' H 1 4.987 0.005 . 1 . . . . . . . . 4235 1
24 . 1 1 3 3 DG H4' H 1 4.307 0.005 . 1 . . . . . . . . 4235 1
25 . 1 1 3 3 DG P P 31 -0.28 0.02 . 1 . . . . . . . . 4235 1
26 . 1 1 4 4 DA H2 H 1 7.253 0.005 . 1 . . . . . . . . 4235 1
27 . 1 1 4 4 DA H8 H 1 8.102 0.005 . 1 . . . . . . . . 4235 1
28 . 1 1 4 4 DA H1' H 1 5.997 0.005 . 1 . . . . . . . . 4235 1
29 . 1 1 4 4 DA H2' H 1 2.690 0.005 . 1 . . . . . . . . 4235 1
30 . 1 1 4 4 DA H2'' H 1 2.920 0.005 . 1 . . . . . . . . 4235 1
31 . 1 1 4 4 DA H3' H 1 5.052 0.005 . 1 . . . . . . . . 4235 1
32 . 1 1 4 4 DA H4' H 1 4.444 0.005 . 1 . . . . . . . . 4235 1
33 . 1 1 4 4 DA H5' H 1 4.162 0.005 . 2 . . . . . . . . 4235 1
34 . 1 1 4 4 DA P P 31 -0.50 0.02 . 1 . . . . . . . . 4235 1
35 . 1 1 5 5 DA H2 H 1 7.617 0.005 . 1 . . . . . . . . 4235 1
36 . 1 1 5 5 DA H8 H 1 8.090 0.005 . 1 . . . . . . . . 4235 1
37 . 1 1 5 5 DA H1' H 1 6.139 0.005 . 1 . . . . . . . . 4235 1
38 . 1 1 5 5 DA H2' H 1 2.548 0.005 . 1 . . . . . . . . 4235 1
39 . 1 1 5 5 DA H2'' H 1 2.902 0.005 . 1 . . . . . . . . 4235 1
40 . 1 1 5 5 DA H3' H 1 4.985 0.005 . 1 . . . . . . . . 4235 1
41 . 1 1 5 5 DA H4' H 1 4.453 0.005 . 1 . . . . . . . . 4235 1
42 . 1 1 5 5 DA H5' H 1 4.254 0.005 . 2 . . . . . . . . 4235 1
43 . 1 1 5 5 DA P P 31 -0.63 0.02 . 1 . . . . . . . . 4235 1
44 . 1 1 6 6 DT H3 H 1 13.671 0.005 . 1 . . . . . . . . 4235 1
45 . 1 1 6 6 DT H6 H 1 7.089 0.005 . 1 . . . . . . . . 4235 1
46 . 1 1 6 6 DT H71 H 1 1.262 0.005 . 1 . . . . . . . . 4235 1
47 . 1 1 6 6 DT H72 H 1 1.262 0.005 . 1 . . . . . . . . 4235 1
48 . 1 1 6 6 DT H73 H 1 1.262 0.005 . 1 . . . . . . . . 4235 1
49 . 1 1 6 6 DT H1' H 1 5.883 0.005 . 1 . . . . . . . . 4235 1
50 . 1 1 6 6 DT H2' H 1 1.960 0.005 . 1 . . . . . . . . 4235 1
51 . 1 1 6 6 DT H2'' H 1 2.540 0.005 . 1 . . . . . . . . 4235 1
52 . 1 1 6 6 DT H3' H 1 4.793 0.005 . 1 . . . . . . . . 4235 1
53 . 1 1 6 6 DT H4' H 1 4.190 0.005 . 1 . . . . . . . . 4235 1
54 . 1 1 6 6 DT P P 31 -0.77 0.02 . 1 . . . . . . . . 4235 1
55 . 1 1 7 7 DT H3 H 1 13.795 0.005 . 1 . . . . . . . . 4235 1
56 . 1 1 7 7 DT H6 H 1 7.364 0.005 . 1 . . . . . . . . 4235 1
57 . 1 1 7 7 DT H71 H 1 1.523 0.005 . 1 . . . . . . . . 4235 1
58 . 1 1 7 7 DT H72 H 1 1.523 0.005 . 1 . . . . . . . . 4235 1
59 . 1 1 7 7 DT H73 H 1 1.523 0.005 . 1 . . . . . . . . 4235 1
60 . 1 1 7 7 DT H1' H 1 6.083 0.005 . 1 . . . . . . . . 4235 1
61 . 1 1 7 7 DT H2' H 1 2.152 0.005 . 1 . . . . . . . . 4235 1
62 . 1 1 7 7 DT H2'' H 1 2.533 0.005 . 1 . . . . . . . . 4235 1
63 . 1 1 7 7 DT H3' H 1 4.881 0.005 . 1 . . . . . . . . 4235 1
64 . 1 1 7 7 DT H4' H 1 4.193 0.005 . 1 . . . . . . . . 4235 1
65 . 1 1 7 7 DT P P 31 -0.76 0.02 . 1 . . . . . . . . 4235 1
66 . 1 1 8 8 DC H5 H 1 5.631 0.005 . 1 . . . . . . . . 4235 1
67 . 1 1 8 8 DC H6 H 1 7.442 0.005 . 1 . . . . . . . . 4235 1
68 . 1 1 8 8 DC H1' H 1 5.678 0.005 . 1 . . . . . . . . 4235 1
69 . 1 1 8 8 DC H2' H 1 2.025 0.005 . 1 . . . . . . . . 4235 1
70 . 1 1 8 8 DC H2'' H 1 2.387 0.005 . 1 . . . . . . . . 4235 1
71 . 1 1 8 8 DC H3' H 1 4.849 0.005 . 1 . . . . . . . . 4235 1
72 . 1 1 8 8 DC H4' H 1 4.130 0.005 . 1 . . . . . . . . 4235 1
73 . 1 1 8 8 DC H5' H 1 4.165 0.005 . 2 . . . . . . . . 4235 1
74 . 1 1 8 8 DC P P 31 -0.61 0.02 . 1 . . . . . . . . 4235 1
75 . 1 1 9 9 DG H1 H 1 13.031 0.005 . 1 . . . . . . . . 4235 1
76 . 1 1 9 9 DG H8 H 1 7.899 0.005 . 1 . . . . . . . . 4235 1
77 . 1 1 9 9 DG H1' H 1 5.931 0.005 . 1 . . . . . . . . 4235 1
78 . 1 1 9 9 DG H2' H 1 2.611 0.005 . 1 . . . . . . . . 4235 1
79 . 1 1 9 9 DG H2'' H 1 2.718 0.005 . 1 . . . . . . . . 4235 1
80 . 1 1 9 9 DG H3' H 1 4.974 0.005 . 1 . . . . . . . . 4235 1
81 . 1 1 9 9 DG H4' H 1 4.349 0.005 . 1 . . . . . . . . 4235 1
82 . 1 1 9 9 DG P P 31 -0.28 0.02 . 1 . . . . . . . . 4235 1
83 . 1 1 10 10 DC H5 H 1 5.459 0.005 . 1 . . . . . . . . 4235 1
84 . 1 1 10 10 DC H6 H 1 7.439 0.005 . 1 . . . . . . . . 4235 1
85 . 1 1 10 10 DC H1' H 1 6.169 0.005 . 1 . . . . . . . . 4235 1
86 . 1 1 10 10 DC H2' H 1 2.16 0.005 . 2 . . . . . . . . 4235 1
87 . 1 1 10 10 DC H2'' H 1 2.16 0.005 . 2 . . . . . . . . 4235 1
88 . 1 1 10 10 DC H3' H 1 4.475 0.005 . 1 . . . . . . . . 4235 1
89 . 1 1 10 10 DC H4' H 1 4.032 0.005 . 1 . . . . . . . . 4235 1
90 . 1 1 10 10 DC H5' H 1 4.224 0.005 . 2 . . . . . . . . 4235 1
91 . 1 1 10 10 DC P P 31 -0.35 0.02 . 1 . . . . . . . . 4235 1
stop_
save_