###################################
# 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 25844
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $KNOT
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $TSP
_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 .
_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 NOESY' . . . 25844 1
2 '2D 1H-1H TOCSY' . . . 25844 1
3 '2D 1H-1H NOESY' . . . 25844 1
4 '2D 1H-1H TOCSY' . . . 25844 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 $NMRView . . 25844 1
2 $CYANA . . 25844 1
3 $NMRPipe . . 25844 1
4 $TOPSPIN . . 25844 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 2 2 CYS H H 1 7.688 . . . . . . A 2 CYS H . 25844 1
2 . 1 1 2 2 CYS HA H 1 4.561 . . . . . . A 2 CYS HA . 25844 1
3 . 1 1 3 3 ILE H H 1 8.043 . . . . . . A 3 ILE H . 25844 1
4 . 1 1 3 3 ILE HA H 1 4.180 . . . . . . A 3 ILE HA . 25844 1
5 . 1 1 3 3 ILE HB H 1 1.601 . . . . . . A 3 ILE HB . 25844 1
6 . 1 1 4 4 LEU H H 1 7.885 . . . . . . A 4 LEU H . 25844 1
7 . 1 1 4 4 LEU HA H 1 4.402 . . . . . . A 4 LEU HA . 25844 1
8 . 1 1 5 5 ASN H H 1 8.769 . . . . . . A 5 ASN H . 25844 1
9 . 1 1 5 5 ASN HA H 1 4.780 . . . . . . A 5 ASN HA . 25844 1
10 . 1 1 6 6 GLY H H 1 8.723 . . . . . . A 6 GLY H . 25844 1
11 . 1 1 7 7 ARG H H 1 7.495 . . . . . . A 7 ARG H . 25844 1
12 . 1 1 7 7 ARG HA H 1 4.100 . . . . . . A 7 ARG HA . 25844 1
13 . 1 1 8 8 THR H H 1 8.352 . . . . . . A 8 THR H . 25844 1
14 . 1 1 8 8 THR HA H 1 4.232 . . . . . . A 8 THR HA . 25844 1
15 . 1 1 8 8 THR HB H 1 4.193 . . . . . . A 8 THR HB . 25844 1
16 . 1 1 9 9 ASP H H 1 8.660 . . . . . . A 9 ASP H . 25844 1
17 . 1 1 10 10 LEU H H 1 7.838 . . . . . . A 10 LEU H . 25844 1
18 . 1 1 10 10 LEU HA H 1 4.173 . . . . . . A 10 LEU HA . 25844 1
19 . 1 1 11 11 GLY H H 1 8.206 . . . . . . A 11 GLY H . 25844 1
20 . 1 1 12 12 THR H H 1 8.453 . . . . . . A 12 THR H . 25844 1
21 . 1 1 12 12 THR HA H 1 4.293 . . . . . . A 12 THR HA . 25844 1
22 . 1 1 12 12 THR HB H 1 2.725 . . . . . . A 12 THR HB . 25844 1
23 . 1 1 13 13 LEU H H 1 7.907 . . . . . . A 13 LEU H . 25844 1
24 . 1 1 13 13 LEU HA H 1 4.139 . . . . . . A 13 LEU HA . 25844 1
25 . 1 1 13 13 LEU HG H 1 1.261 . . . . . . A 13 LEU HG . 25844 1
26 . 1 1 14 14 LEU H H 1 7.702 . . . . . . A 14 LEU H . 25844 1
27 . 1 1 14 14 LEU HA H 1 4.251 . . . . . . A 14 LEU HA . 25844 1
28 . 1 1 15 15 PHE H H 1 7.917 . . . . . . A 15 PHE H . 25844 1
29 . 1 1 15 15 PHE HA H 1 4.894 . . . . . . A 15 PHE HA . 25844 1
30 . 1 1 16 16 ARG H H 1 8.345 . . . . . . A 16 ARG H . 25844 1
31 . 1 1 16 16 ARG HA H 1 4.434 . . . . . . A 16 ARG HA . 25844 1
32 . 1 1 17 17 CYS H H 1 8.325 . . . . . . A 17 CYS H . 25844 1
33 . 1 1 17 17 CYS HA H 1 4.810 . . . . . . A 17 CYS HA . 25844 1
34 . 1 1 18 18 ARG H H 1 9.352 . . . . . . A 18 ARG H . 25844 1
35 . 1 1 18 18 ARG HA H 1 4.343 . . . . . . A 18 ARG HA . 25844 1
36 . 1 1 19 19 ARG H H 1 8.007 . . . . . . A 19 ARG H . 25844 1
37 . 1 1 19 19 ARG HA H 1 4.646 . . . . . . A 19 ARG HA . 25844 1
38 . 1 1 20 20 ASP H H 1 9.164 . . . . . . A 20 ASP H . 25844 1
39 . 1 1 20 20 ASP HA H 1 4.058 . . . . . . A 20 ASP HA . 25844 1
40 . 1 1 21 21 SER H H 1 8.133 . . . . . . A 21 SER H . 25844 1
41 . 1 1 21 21 SER HA H 1 4.206 . . . . . . A 21 SER HA . 25844 1
42 . 1 1 22 22 ASP H H 1 7.653 . . . . . . A 22 ASP H . 25844 1
43 . 1 1 22 22 ASP HA H 1 4.547 . . . . . . A 22 ASP HA . 25844 1
44 . 1 1 23 23 CYS H H 1 7.828 . . . . . . A 23 CYS H . 25844 1
45 . 1 1 23 23 CYS HA H 1 4.524 . . . . . . A 23 CYS HA . 25844 1
46 . 1 1 24 24 PRO HA H 1 4.402 . . . . . . A 24 PRO HA . 25844 1
47 . 1 1 25 25 GLY H H 1 8.385 . . . . . . A 25 GLY H . 25844 1
48 . 1 1 26 26 ALA H H 1 8.256 . . . . . . A 26 ALA H . 25844 1
49 . 1 1 26 26 ALA HA H 1 4.285 . . . . . . A 26 ALA HA . 25844 1
50 . 1 1 27 27 CYS H H 1 8.083 . . . . . . A 27 CYS H . 25844 1
51 . 1 1 27 27 CYS HA H 1 4.482 . . . . . . A 27 CYS HA . 25844 1
52 . 1 1 28 28 ILE H H 1 8.357 . . . . . . A 28 ILE H . 25844 1
53 . 1 1 28 28 ILE HA H 1 4.268 . . . . . . A 28 ILE HA . 25844 1
54 . 1 1 28 28 ILE HB H 1 1.779 . . . . . . A 28 ILE HB . 25844 1
55 . 1 1 29 29 CYS H H 1 8.964 . . . . . . A 29 CYS H . 25844 1
56 . 1 1 29 29 CYS HA H 1 4.780 . . . . . . A 29 CYS HA . 25844 1
57 . 1 1 30 30 ARG H H 1 8.054 . . . . . . A 30 ARG H . 25844 1
58 . 1 1 30 30 ARG HA H 1 4.285 . . . . . . A 30 ARG HA . 25844 1
59 . 1 1 31 31 GLY H H 1 8.782 . . . . . . A 31 GLY H . 25844 1
60 . 1 1 32 32 ASN H H 1 7.652 . . . . . . A 32 ASN H . 25844 1
61 . 1 1 32 32 ASN HA H 1 4.560 . . . . . . A 32 ASN HA . 25844 1
62 . 1 1 33 33 GLY H H 1 8.227 . . . . . . A 33 GLY H . 25844 1
63 . 1 1 34 34 TYR H H 1 7.271 . . . . . . A 34 TYR H . 25844 1
64 . 1 1 34 34 TYR HA H 1 5.297 . . . . . . A 34 TYR HA . 25844 1
65 . 1 1 35 35 CYS H H 1 8.829 . . . . . . A 35 CYS H . 25844 1
66 . 1 1 35 35 CYS HA H 1 5.275 . . . . . . A 35 CYS HA . 25844 1
67 . 1 1 36 36 GLY H H 1 9.541 . . . . . . A 36 GLY H . 25844 1
stop_
save_