###################################
# 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 34019
_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.Chem_shift_1H_err 0.002
_Assigned_chem_shift_list.Chem_shift_13C_err 0.02
_Assigned_chem_shift_list.Chem_shift_15N_err 0.02
_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 DQF-COSY' . . . 34019 1
2 '2D 1H-1H TOCSY' . . . 34019 1
3 '2D 1H-1H NOESY' . . . 34019 1
4 '2D 1H-15N HSQC' . . . 34019 1
6 '2D 1H-13C HSQC aromatic' . . . 34019 1
7 '2D 1H-13C HSQC aliphatic' . . . 34019 1
9 '2D DQF-COSY' . . . 34019 1
11 '2D 1H-1H NOESY' . . . 34019 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
4 $software_4 . . 34019 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 ASP HA H 1 4.013 0.002 . 1 . . . A 1 ASP HA . 34019 1
2 . 1 1 1 1 ASP HB2 H 1 2.041 0.002 . 2 . . . A 1 ASP HB2 . 34019 1
3 . 1 1 1 1 ASP HB3 H 1 1.535 0.002 . 2 . . . A 1 ASP HB3 . 34019 1
4 . 1 1 1 1 ASP CA C 13 52.413 0.02 . 1 . . . A 1 ASP CA . 34019 1
5 . 1 1 1 1 ASP CB C 13 42.195 0.02 . 1 . . . A 1 ASP CB . 34019 1
6 . 1 1 2 2 ALA H H 1 8.707 0.002 . 1 . . . A 2 ALA H . 34019 1
7 . 1 1 2 2 ALA HA H 1 4.412 0.002 . 1 . . . A 2 ALA HA . 34019 1
8 . 1 1 2 2 ALA HB1 H 1 1.413 0.002 . 1 . . . A 2 ALA HB1 . 34019 1
9 . 1 1 2 2 ALA HB2 H 1 1.413 0.002 . 1 . . . A 2 ALA HB2 . 34019 1
10 . 1 1 2 2 ALA HB3 H 1 1.413 0.002 . 1 . . . A 2 ALA HB3 . 34019 1
11 . 1 1 2 2 ALA CA C 13 52.222 0.02 . 1 . . . A 2 ALA CA . 34019 1
12 . 1 1 2 2 ALA CB C 13 19.822 0.02 . 1 . . . A 2 ALA CB . 34019 1
13 . 1 1 2 2 ALA N N 15 122.029 0.02 . 1 . . . A 2 ALA N . 34019 1
14 . 1 1 3 3 GLU H H 1 9.108 0.002 . 1 . . . A 3 GLU H . 34019 1
15 . 1 1 3 3 GLU HA H 1 4.752 0.002 . 1 . . . A 3 GLU HA . 34019 1
16 . 1 1 3 3 GLU HB2 H 1 2.405 0.002 . 2 . . . A 3 GLU HB2 . 34019 1
17 . 1 1 3 3 GLU HB3 H 1 2.058 0.002 . 2 . . . A 3 GLU HB3 . 34019 1
18 . 1 1 3 3 GLU HG2 H 1 2.691 0.002 . 2 . . . A 3 GLU HG2 . 34019 1
19 . 1 1 3 3 GLU HG3 H 1 2.523 0.002 . 2 . . . A 3 GLU HG3 . 34019 1
20 . 1 1 3 3 GLU CA C 13 59.361 0.02 . 1 . . . A 3 GLU CA . 34019 1
21 . 1 1 3 3 GLU CB C 13 29.681 0.02 . 1 . . . A 3 GLU CB . 34019 1
22 . 1 1 3 3 GLU CG C 13 34.737 0.02 . 1 . . . A 3 GLU CG . 34019 1
23 . 1 1 3 3 GLU N N 15 122.329 0.02 . 1 . . . A 3 GLU N . 34019 1
24 . 1 1 4 4 PHE H H 1 8.472 0.002 . 1 . . . A 4 PHE H . 34019 1
25 . 1 1 4 4 PHE HA H 1 4.502 0.002 . 1 . . . A 4 PHE HA . 34019 1
26 . 1 1 4 4 PHE HB2 H 1 3.292 0.002 . 2 . . . A 4 PHE HB2 . 34019 1
27 . 1 1 4 4 PHE HB3 H 1 3.012 0.002 . 2 . . . A 4 PHE HB3 . 34019 1
28 . 1 1 4 4 PHE HD1 H 1 7.227 0.002 . 3 . . . A 4 PHE HD1 . 34019 1
29 . 1 1 4 4 PHE HD2 H 1 7.227 0.002 . 3 . . . A 4 PHE HD2 . 34019 1
30 . 1 1 4 4 PHE HE1 H 1 7.326 0.002 . 3 . . . A 4 PHE HE1 . 34019 1
31 . 1 1 4 4 PHE HE2 H 1 7.326 0.002 . 3 . . . A 4 PHE HE2 . 34019 1
32 . 1 1 4 4 PHE HZ H 1 7.309 0.002 . 1 . . . A 4 PHE HZ . 34019 1
33 . 1 1 4 4 PHE CA C 13 59.918 0.02 . 1 . . . A 4 PHE CA . 34019 1
34 . 1 1 4 4 PHE CB C 13 37.847 0.02 . 1 . . . A 4 PHE CB . 34019 1
35 . 1 1 4 4 PHE CD1 C 13 132.141 0.02 . 3 . . . A 4 PHE CD1 . 34019 1
36 . 1 1 4 4 PHE CD2 C 13 132.141 0.02 . 3 . . . A 4 PHE CD2 . 34019 1
37 . 1 1 4 4 PHE CE1 C 13 131.791 0.02 . 3 . . . A 4 PHE CE1 . 34019 1
38 . 1 1 4 4 PHE CE2 C 13 131.791 0.02 . 3 . . . A 4 PHE CE2 . 34019 1
39 . 1 1 4 4 PHE CZ C 13 130.481 0.02 . 1 . . . A 4 PHE CZ . 34019 1
40 . 1 1 5 5 ARG H H 1 6.959 0.002 . 1 . . . A 5 ARG H . 34019 1
41 . 1 1 5 5 ARG HA H 1 3.949 0.002 . 1 . . . A 5 ARG HA . 34019 1
42 . 1 1 5 5 ARG HB2 H 1 1.539 0.002 . 2 . . . A 5 ARG HB2 . 34019 1
43 . 1 1 5 5 ARG HB3 H 1 1.474 0.002 . 2 . . . A 5 ARG HB3 . 34019 1
44 . 1 1 5 5 ARG HG2 H 1 1.175 0.002 . 2 . . . A 5 ARG HG2 . 34019 1
45 . 1 1 5 5 ARG HG3 H 1 1.078 0.002 . 2 . . . A 5 ARG HG3 . 34019 1
46 . 1 1 5 5 ARG HD2 H 1 2.998 0.002 . 2 . . . A 5 ARG HD2 . 34019 1
47 . 1 1 5 5 ARG HD3 H 1 2.998 0.002 . 2 . . . A 5 ARG HD3 . 34019 1
48 . 1 1 5 5 ARG CA C 13 56.855 0.02 . 1 . . . A 5 ARG CA . 34019 1
49 . 1 1 5 5 ARG CB C 13 29.439 0.02 . 1 . . . A 5 ARG CB . 34019 1
50 . 1 1 5 5 ARG CG C 13 26.946 0.02 . 1 . . . A 5 ARG CG . 34019 1
51 . 1 1 5 5 ARG CD C 13 42.532 0.02 . 1 . . . A 5 ARG CD . 34019 1
52 . 1 1 5 5 ARG N N 15 118.123 0.02 . 1 . . . A 5 ARG N . 34019 1
53 . 1 1 6 6 HIS H H 1 7.432 0.002 . 1 . . . A 6 HIS H . 34019 1
54 . 1 1 6 6 HIS HA H 1 4.153 0.002 . 1 . . . A 6 HIS HA . 34019 1
55 . 1 1 6 6 HIS HB2 H 1 2.593 0.002 . 2 . . . A 6 HIS HB2 . 34019 1
56 . 1 1 6 6 HIS HB3 H 1 1.939 0.002 . 2 . . . A 6 HIS HB3 . 34019 1
57 . 1 1 6 6 HIS HD2 H 1 6.404 0.002 . 1 . . . A 6 HIS HD2 . 34019 1
58 . 1 1 6 6 HIS HE1 H 1 7.604 0.002 . 1 . . . A 6 HIS HE1 . 34019 1
59 . 1 1 6 6 HIS CA C 13 58.046 0.02 . 1 . . . A 6 HIS CA . 34019 1
60 . 1 1 6 6 HIS CB C 13 29.579 0.02 . 1 . . . A 6 HIS CB . 34019 1
61 . 1 1 6 6 HIS CD2 C 13 129.208 0.02 . 1 . . . A 6 HIS CD2 . 34019 1
62 . 1 1 6 6 HIS CE1 C 13 139.772 0.02 . 1 . . . A 6 HIS CE1 . 34019 1
63 . 1 1 6 6 HIS N N 15 115.868 0.02 . 1 . . . A 6 HIS N . 34019 1
64 . 1 1 7 7 HIS H H 1 7.672 0.002 . 1 . . . A 7 HIS H . 34019 1
65 . 1 1 7 7 HIS HA H 1 4.783 0.002 . 1 . . . A 7 HIS HA . 34019 1
66 . 1 1 7 7 HIS HB2 H 1 3.266 0.002 . 2 . . . A 7 HIS HB2 . 34019 1
67 . 1 1 7 7 HIS HB3 H 1 2.931 0.002 . 2 . . . A 7 HIS HB3 . 34019 1
68 . 1 1 7 7 HIS HD2 H 1 7.088 0.002 . 1 . . . A 7 HIS HD2 . 34019 1
69 . 1 1 7 7 HIS HE1 H 1 8.072 0.002 . 1 . . . A 7 HIS HE1 . 34019 1
70 . 1 1 7 7 HIS CA C 13 54.991 0.02 . 1 . . . A 7 HIS CA . 34019 1
71 . 1 1 7 7 HIS CB C 13 29.037 0.02 . 1 . . . A 7 HIS CB . 34019 1
72 . 1 1 7 7 HIS CD2 C 13 129.358 0.02 . 1 . . . A 7 HIS CD2 . 34019 1
73 . 1 1 7 7 HIS CE1 C 13 139.17 0.02 . 1 . . . A 7 HIS CE1 . 34019 1
74 . 1 1 7 7 HIS N N 15 115.399 0.02 . 1 . . . A 7 HIS N . 34019 1
75 . 1 1 8 8 SER H H 1 8.041 0.002 . 1 . . . A 8 SER H . 34019 1
76 . 1 1 8 8 SER HA H 1 4.432 0.002 . 1 . . . A 8 SER HA . 34019 1
77 . 1 1 8 8 SER HB2 H 1 3.856 0.002 . 2 . . . A 8 SER HB2 . 34019 1
78 . 1 1 8 8 SER HB3 H 1 3.856 0.002 . 2 . . . A 8 SER HB3 . 34019 1
79 . 1 1 8 8 SER CA C 13 59.019 0.02 . 1 . . . A 8 SER CA . 34019 1
80 . 1 1 8 8 SER CB C 13 63.702 0.02 . 1 . . . A 8 SER CB . 34019 1
81 . 1 1 9 9 GLY H H 1 8.614 0.002 . 1 . . . A 9 GLY H . 34019 1
82 . 1 1 9 9 GLY HA2 H 1 3.952 0.002 . 2 . . . A 9 GLY HA2 . 34019 1
83 . 1 1 9 9 GLY HA3 H 1 3.851 0.002 . 2 . . . A 9 GLY HA3 . 34019 1
84 . 1 1 9 9 GLY CA C 13 45.364 0.02 . 1 . . . A 9 GLY CA . 34019 1
85 . 1 1 9 9 GLY N N 15 110.852 0.02 . 1 . . . A 9 GLY N . 34019 1
86 . 1 1 10 10 TYR H H 1 8.151 0.002 . 1 . . . A 10 TYR H . 34019 1
87 . 1 1 10 10 TYR HA H 1 4.488 0.002 . 1 . . . A 10 TYR HA . 34019 1
88 . 1 1 10 10 TYR HB2 H 1 3.095 0.002 . 2 . . . A 10 TYR HB2 . 34019 1
89 . 1 1 10 10 TYR HB3 H 1 2.984 0.002 . 2 . . . A 10 TYR HB3 . 34019 1
90 . 1 1 10 10 TYR HD1 H 1 7.138 0.002 . 3 . . . A 10 TYR HD1 . 34019 1
91 . 1 1 10 10 TYR HD2 H 1 7.138 0.002 . 3 . . . A 10 TYR HD2 . 34019 1
92 . 1 1 10 10 TYR HE1 H 1 6.824 0.002 . 3 . . . A 10 TYR HE1 . 34019 1
93 . 1 1 10 10 TYR HE2 H 1 6.824 0.002 . 3 . . . A 10 TYR HE2 . 34019 1
94 . 1 1 10 10 TYR CA C 13 58.087 0.02 . 1 . . . A 10 TYR CA . 34019 1
95 . 1 1 10 10 TYR CB C 13 39.081 0.02 . 1 . . . A 10 TYR CB . 34019 1
96 . 1 1 10 10 TYR CD1 C 13 133.294 0.02 . 3 . . . A 10 TYR CD1 . 34019 1
97 . 1 1 10 10 TYR CD2 C 13 133.294 0.02 . 3 . . . A 10 TYR CD2 . 34019 1
98 . 1 1 10 10 TYR CE1 C 13 118.26 0.02 . 3 . . . A 10 TYR CE1 . 34019 1
99 . 1 1 10 10 TYR CE2 C 13 118.26 0.02 . 3 . . . A 10 TYR CE2 . 34019 1
100 . 1 1 10 10 TYR N N 15 120.786 0.02 . 1 . . . A 10 TYR N . 34019 1
101 . 1 1 11 11 NH2 N N 15 109.476 0.02 . 1 . . . A 11 NH2 N . 34019 1
102 . 1 1 11 11 NH2 HN1 H 1 7.677 0.02 . 2 . . . A 11 NH2 HN1 . 34019 1
103 . 1 1 11 11 NH2 HN2 H 1 7.203 0.02 . 2 . . . A 11 NH2 HN2 . 34019 1
stop_
save_