###################################
# 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 19501
_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 $chemical_shift_reference_1
_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-13C HSQC' 1 $sample_1 . 19501 1
5 '2D 1H-1H NOESY' 1 $sample_1 . 19501 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 GLY HA2 H 1 3.879 0.000 . 1 . . . A 1 GLY HA2 . 19501 1
2 . 1 1 1 1 GLY HA3 H 1 3.958 0.000 . 1 . . . A 1 GLY HA3 . 19501 1
3 . 1 1 1 1 GLY CA C 13 43.110 0.069 . 1 . . . A 1 GLY CA . 19501 1
4 . 1 1 2 2 CYS H H 1 8.909 0.000 . 1 . . . A 2 CYS H . 19501 1
5 . 1 1 2 2 CYS HA H 1 4.656 0.000 . 1 . . . A 2 CYS HA . 19501 1
6 . 1 1 2 2 CYS HB2 H 1 3.293 0.000 . 1 . . . A 2 CYS HB2 . 19501 1
7 . 1 1 2 2 CYS HB3 H 1 2.763 0.000 . 1 . . . A 2 CYS HB3 . 19501 1
8 . 1 1 2 2 CYS CA C 13 57.748 0.000 . 1 . . . A 2 CYS CA . 19501 1
9 . 1 1 2 2 CYS CB C 13 41.793 0.009 . 1 . . . A 2 CYS CB . 19501 1
10 . 1 1 3 3 CYS H H 1 8.704 0.000 . 1 . . . A 3 CYS H . 19501 1
11 . 1 1 3 3 CYS HA H 1 4.482 0.000 . 1 . . . A 3 CYS HA . 19501 1
12 . 1 1 3 3 CYS HB2 H 1 3.345 0.000 . 1 . . . A 3 CYS HB2 . 19501 1
13 . 1 1 3 3 CYS HB3 H 1 2.821 0.000 . 1 . . . A 3 CYS HB3 . 19501 1
14 . 1 1 3 3 CYS CA C 13 55.749 0.000 . 1 . . . A 3 CYS CA . 19501 1
15 . 1 1 3 3 CYS CB C 13 36.486 0.000 . 1 . . . A 3 CYS CB . 19501 1
16 . 1 1 4 4 SER H H 1 7.916 0.000 . 1 . . . A 4 SER H . 19501 1
17 . 1 1 4 4 SER HA H 1 4.375 0.000 . 1 . . . A 4 SER HA . 19501 1
18 . 1 1 4 4 SER HB2 H 1 3.830 0.000 . 1 . . . A 4 SER HB2 . 19501 1
19 . 1 1 4 4 SER HB3 H 1 3.830 0.000 . 1 . . . A 4 SER HB3 . 19501 1
20 . 1 1 4 4 SER CA C 13 58.952 0.000 . 1 . . . A 4 SER CA . 19501 1
21 . 1 1 4 4 SER CB C 13 62.726 0.000 . 1 . . . A 4 SER CB . 19501 1
22 . 1 1 5 5 HIS H H 1 8.131 0.000 . 1 . . . A 5 HIS H . 19501 1
23 . 1 1 5 5 HIS HA H 1 5.222 0.000 . 1 . . . A 5 HIS HA . 19501 1
24 . 1 1 5 5 HIS HB2 H 1 3.376 0.000 . 1 . . . A 5 HIS HB2 . 19501 1
25 . 1 1 5 5 HIS HB3 H 1 3.376 0.000 . 1 . . . A 5 HIS HB3 . 19501 1
26 . 1 1 5 5 HIS CA C 13 52.322 0.000 . 1 . . . A 5 HIS CA . 19501 1
27 . 1 1 5 5 HIS CB C 13 29.081 0.000 . 1 . . . A 5 HIS CB . 19501 1
28 . 1 1 6 6 PRO HA H 1 4.295 0.000 . 1 . . . A 6 PRO HA . 19501 1
29 . 1 1 6 6 PRO HB2 H 1 2.422 0.000 . 1 . . . A 6 PRO HB2 . 19501 1
30 . 1 1 6 6 PRO HB3 H 1 2.422 0.000 . 1 . . . A 6 PRO HB3 . 19501 1
31 . 1 1 6 6 PRO HG2 H 1 2.199 0.000 . 1 . . . A 6 PRO HG2 . 19501 1
32 . 1 1 6 6 PRO HG3 H 1 2.026 0.000 . 1 . . . A 6 PRO HG3 . 19501 1
33 . 1 1 6 6 PRO HD2 H 1 4.047 0.000 . 1 . . . A 6 PRO HD2 . 19501 1
34 . 1 1 6 6 PRO HD3 H 1 3.945 0.000 . 1 . . . A 6 PRO HD3 . 19501 1
35 . 1 1 6 6 PRO CA C 13 66.072 0.000 . 1 . . . A 6 PRO CA . 19501 1
36 . 1 1 6 6 PRO CB C 13 32.134 0.000 . 1 . . . A 6 PRO CB . 19501 1
37 . 1 1 6 6 PRO CG C 13 27.289 0.023 . 1 . . . A 6 PRO CG . 19501 1
38 . 1 1 6 6 PRO CD C 13 51.016 0.000 . 1 . . . A 6 PRO CD . 19501 1
39 . 1 1 7 7 ALA H H 1 8.460 0.000 . 1 . . . A 7 ALA H . 19501 1
40 . 1 1 7 7 ALA HA H 1 4.183 0.000 . 1 . . . A 7 ALA HA . 19501 1
41 . 1 1 7 7 ALA HB1 H 1 1.389 0.000 . 1 . . . A 7 ALA HB1 . 19501 1
42 . 1 1 7 7 ALA HB2 H 1 1.389 0.000 . 1 . . . A 7 ALA HB2 . 19501 1
43 . 1 1 7 7 ALA HB3 H 1 1.389 0.000 . 1 . . . A 7 ALA HB3 . 19501 1
44 . 1 1 7 7 ALA CA C 13 54.158 0.000 . 1 . . . A 7 ALA CA . 19501 1
45 . 1 1 7 7 ALA CB C 13 18.250 0.000 . 1 . . . A 7 ALA CB . 19501 1
46 . 1 1 8 8 CYS H H 1 7.571 0.000 . 1 . . . A 8 CYS H . 19501 1
47 . 1 1 8 8 CYS HA H 1 4.600 0.000 . 1 . . . A 8 CYS HA . 19501 1
48 . 1 1 8 8 CYS HB2 H 1 3.293 0.000 . 1 . . . A 8 CYS HB2 . 19501 1
49 . 1 1 8 8 CYS HB3 H 1 3.293 0.000 . 1 . . . A 8 CYS HB3 . 19501 1
50 . 1 1 8 8 CYS CA C 13 55.872 0.000 . 1 . . . A 8 CYS CA . 19501 1
51 . 1 1 8 8 CYS CB C 13 41.086 0.000 . 1 . . . A 8 CYS CB . 19501 1
52 . 1 1 9 9 ASN H H 1 8.578 0.000 . 1 . . . A 9 ASN H . 19501 1
53 . 1 1 9 9 ASN HA H 1 4.605 0.000 . 1 . . . A 9 ASN HA . 19501 1
54 . 1 1 9 9 ASN HB2 H 1 2.991 0.000 . 1 . . . A 9 ASN HB2 . 19501 1
55 . 1 1 9 9 ASN HB3 H 1 2.803 0.000 . 1 . . . A 9 ASN HB3 . 19501 1
56 . 1 1 9 9 ASN CA C 13 53.627 0.000 . 1 . . . A 9 ASN CA . 19501 1
57 . 1 1 9 9 ASN CB C 13 39.242 0.002 . 1 . . . A 9 ASN CB . 19501 1
58 . 1 1 10 10 VAL H H 1 7.945 0.000 . 1 . . . A 10 VAL H . 19501 1
59 . 1 1 10 10 VAL HA H 1 3.905 0.000 . 1 . . . A 10 VAL HA . 19501 1
60 . 1 1 10 10 VAL HB H 1 2.163 0.000 . 1 . . . A 10 VAL HB . 19501 1
61 . 1 1 10 10 VAL HG11 H 1 1.016 0.000 . 1 . . . A 10 VAL HG11 . 19501 1
62 . 1 1 10 10 VAL HG12 H 1 1.016 0.000 . 1 . . . A 10 VAL HG12 . 19501 1
63 . 1 1 10 10 VAL HG13 H 1 1.016 0.000 . 1 . . . A 10 VAL HG13 . 19501 1
64 . 1 1 10 10 VAL HG21 H 1 1.016 0.000 . 1 . . . A 10 VAL HG21 . 19501 1
65 . 1 1 10 10 VAL HG22 H 1 1.016 0.000 . 1 . . . A 10 VAL HG22 . 19501 1
66 . 1 1 10 10 VAL HG23 H 1 1.016 0.000 . 1 . . . A 10 VAL HG23 . 19501 1
67 . 1 1 10 10 VAL CA C 13 64.195 0.000 . 1 . . . A 10 VAL CA . 19501 1
68 . 1 1 10 10 VAL CB C 13 31.926 0.000 . 1 . . . A 10 VAL CB . 19501 1
69 . 1 1 10 10 VAL CG2 C 13 20.910 0.000 . 1 . . . A 10 VAL CG2 . 19501 1
70 . 1 1 11 11 ASP H H 1 7.565 0.000 . 1 . . . A 11 ASP H . 19501 1
71 . 1 1 11 11 ASP HA H 1 4.707 0.000 . 1 . . . A 11 ASP HA . 19501 1
72 . 1 1 11 11 ASP HB2 H 1 2.830 0.000 . 1 . . . A 11 ASP HB2 . 19501 1
73 . 1 1 11 11 ASP HB3 H 1 2.738 0.000 . 1 . . . A 11 ASP HB3 . 19501 1
74 . 1 1 11 11 ASP CA C 13 52.954 0.000 . 1 . . . A 11 ASP CA . 19501 1
75 . 1 1 11 11 ASP CB C 13 38.561 0.012 . 1 . . . A 11 ASP CB . 19501 1
76 . 1 1 12 12 HIS H H 1 7.908 0.000 . 1 . . . A 12 HIS H . 19501 1
77 . 1 1 12 12 HIS HA H 1 5.195 0.000 . 1 . . . A 12 HIS HA . 19501 1
78 . 1 1 12 12 HIS HB2 H 1 3.264 0.000 . 1 . . . A 12 HIS HB2 . 19501 1
79 . 1 1 12 12 HIS HB3 H 1 3.073 0.000 . 1 . . . A 12 HIS HB3 . 19501 1
80 . 1 1 12 12 HIS CA C 13 54.239 0.000 . 1 . . . A 12 HIS CA . 19501 1
81 . 1 1 12 12 HIS CB C 13 28.650 0.000 . 1 . . . A 12 HIS CB . 19501 1
82 . 1 1 13 13 PRO HA H 1 4.513 0.000 . 1 . . . A 13 PRO HA . 19501 1
83 . 1 1 13 13 PRO HB2 H 1 2.004 0.000 . 1 . . . A 13 PRO HB2 . 19501 1
84 . 1 1 13 13 PRO HB3 H 1 2.348 0.000 . 1 . . . A 13 PRO HB3 . 19501 1
85 . 1 1 13 13 PRO HG2 H 1 2.080 0.000 . 1 . . . A 13 PRO HG2 . 19501 1
86 . 1 1 13 13 PRO HG3 H 1 2.080 0.000 . 1 . . . A 13 PRO HG3 . 19501 1
87 . 1 1 13 13 PRO HD2 H 1 3.615 0.000 . 1 . . . A 13 PRO HD2 . 19501 1
88 . 1 1 13 13 PRO HD3 H 1 3.500 0.000 . 1 . . . A 13 PRO HD3 . 19501 1
89 . 1 1 13 13 PRO CA C 13 64.665 0.000 . 1 . . . A 13 PRO CA . 19501 1
90 . 1 1 13 13 PRO CB C 13 31.442 0.092 . 1 . . . A 13 PRO CB . 19501 1
91 . 1 1 13 13 PRO CG C 13 27.294 0.000 . 1 . . . A 13 PRO CG . 19501 1
92 . 1 1 13 13 PRO CD C 13 50.280 0.034 . 1 . . . A 13 PRO CD . 19501 1
93 . 1 1 14 14 GLU H H 1 9.151 0.000 . 1 . . . A 14 GLU H . 19501 1
94 . 1 1 14 14 GLU HA H 1 4.343 0.000 . 1 . . . A 14 GLU HA . 19501 1
95 . 1 1 14 14 GLU HB2 H 1 2.152 0.000 . 1 . . . A 14 GLU HB2 . 19501 1
96 . 1 1 14 14 GLU HB3 H 1 2.080 0.000 . 1 . . . A 14 GLU HB3 . 19501 1
97 . 1 1 14 14 GLU HG2 H 1 2.573 0.000 . 1 . . . A 14 GLU HG2 . 19501 1
98 . 1 1 14 14 GLU HG3 H 1 2.432 0.000 . 1 . . . A 14 GLU HG3 . 19501 1
99 . 1 1 14 14 GLU CA C 13 57.340 0.000 . 1 . . . A 14 GLU CA . 19501 1
100 . 1 1 14 14 GLU CB C 13 27.903 0.011 . 1 . . . A 14 GLU CB . 19501 1
101 . 1 1 14 14 GLU CG C 13 33.816 0.003 . 1 . . . A 14 GLU CG . 19501 1
102 . 1 1 15 15 ILE H H 1 7.596 0.000 . 1 . . . A 15 ILE H . 19501 1
103 . 1 1 15 15 ILE HA H 1 4.301 0.000 . 1 . . . A 15 ILE HA . 19501 1
104 . 1 1 15 15 ILE HB H 1 1.955 0.000 . 1 . . . A 15 ILE HB . 19501 1
105 . 1 1 15 15 ILE HG12 H 1 1.661 0.000 . 1 . . . A 15 ILE HG12 . 19501 1
106 . 1 1 15 15 ILE HG13 H 1 1.192 0.000 . 1 . . . A 15 ILE HG13 . 19501 1
107 . 1 1 15 15 ILE HG21 H 1 0.927 0.000 . 1 . . . A 15 ILE HG21 . 19501 1
108 . 1 1 15 15 ILE HG22 H 1 0.927 0.000 . 1 . . . A 15 ILE HG22 . 19501 1
109 . 1 1 15 15 ILE HG23 H 1 0.927 0.000 . 1 . . . A 15 ILE HG23 . 19501 1
110 . 1 1 15 15 ILE HD11 H 1 0.811 0.000 . 1 . . . A 15 ILE HD11 . 19501 1
111 . 1 1 15 15 ILE HD12 H 1 0.811 0.000 . 1 . . . A 15 ILE HD12 . 19501 1
112 . 1 1 15 15 ILE HD13 H 1 0.811 0.000 . 1 . . . A 15 ILE HD13 . 19501 1
113 . 1 1 15 15 ILE CA C 13 61.870 0.000 . 1 . . . A 15 ILE CA . 19501 1
114 . 1 1 15 15 ILE CB C 13 39.198 0.000 . 1 . . . A 15 ILE CB . 19501 1
115 . 1 1 15 15 ILE CG1 C 13 27.394 0.000 . 1 . . . A 15 ILE CG1 . 19501 1
116 . 1 1 15 15 ILE CG2 C 13 17.667 0.000 . 1 . . . A 15 ILE CG2 . 19501 1
117 . 1 1 15 15 ILE CD1 C 13 12.534 0.000 . 1 . . . A 15 ILE CD1 . 19501 1
118 . 1 1 16 16 CYS H H 1 8.207 0.000 . 1 . . . A 16 CYS H . 19501 1
119 . 1 1 16 16 CYS HA H 1 4.872 0.000 . 1 . . . A 16 CYS HA . 19501 1
120 . 1 1 16 16 CYS HB2 H 1 2.757 0.000 . 1 . . . A 16 CYS HB2 . 19501 1
121 . 1 1 16 16 CYS HB3 H 1 3.300 0.000 . 1 . . . A 16 CYS HB3 . 19501 1
122 . 1 1 16 16 CYS CA C 13 53.566 0.000 . 1 . . . A 16 CYS CA . 19501 1
123 . 1 1 16 16 CYS CB C 13 38.612 0.040 . 1 . . . A 16 CYS CB . 19501 1
stop_
save_