###################################
# 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 6857
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_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-TOCSY (using DIPSI-2)' 1 $sample_1 isotropic 6857 1
3 '1H-13C HSQC (natural abundance)' 1 $sample_1 isotropic 6857 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
2 $software_2 . . 6857 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 GLN HA H 1 4.126 0.003 . 1 . . . . 1 GLN HA . 6857 1
2 . 1 1 1 1 GLN HB2 H 1 2.211 0.008 . 2 . . . . 1 GLN HB2 . 6857 1
3 . 1 1 1 1 GLN HG2 H 1 2.464 0.006 . 2 . . . . 1 GLN HG2 . 6857 1
4 . 1 1 1 1 GLN CA C 13 55.355 0.001 . 1 . . . . 1 GLN CA . 6857 1
5 . 1 1 1 1 GLN CB C 13 29.366 0.001 . 1 . . . . 1 GLN CB . 6857 1
6 . 1 1 1 1 GLN CG C 13 32.108 0.001 . 1 . . . . 1 GLN CG . 6857 1
7 . 1 1 2 2 ASP H H 1 8.988 0.136 . 1 . . . . 2 ASP H . 6857 1
8 . 1 1 2 2 ASP HA H 1 4.764 0.035 . 1 . . . . 2 ASP HA . 6857 1
9 . 1 1 2 2 ASP HB2 H 1 2.976 0.011 . 1 . . . . 2 ASP HB2 . 6857 1
10 . 1 1 2 2 ASP HB3 H 1 2.893 0.004 . 1 . . . . 2 ASP HB3 . 6857 1
11 . 1 1 2 2 ASP CA C 13 53.165 0.001 . 1 . . . . 2 ASP CA . 6857 1
12 . 1 1 2 2 ASP CB C 13 38.234 0.001 . 1 . . . . 2 ASP CB . 6857 1
13 . 1 1 3 3 GLU H H 1 8.592 0.020 . 1 . . . . 3 GLU H . 6857 1
14 . 1 1 3 3 GLU HA H 1 4.435 0.006 . 1 . . . . 3 GLU HA . 6857 1
15 . 1 1 3 3 GLU HB2 H 1 2.155 0.006 . 1 . . . . 3 GLU HB2 . 6857 1
16 . 1 1 3 3 GLU HB3 H 1 1.987 0.003 . 1 . . . . 3 GLU HB3 . 6857 1
17 . 1 1 3 3 GLU HG2 H 1 2.487 0.005 . 1 . . . . 3 GLU HG2 . 6857 1
18 . 1 1 3 3 GLU CA C 13 56.005 0.001 . 1 . . . . 3 GLU CA . 6857 1
19 . 1 1 3 3 GLU CB C 13 28.906 0.046 . 1 . . . . 3 GLU CB . 6857 1
20 . 1 1 3 3 GLU CG C 13 32.746 0.001 . 1 . . . . 3 GLU CG . 6857 1
21 . 1 1 4 4 ASN H H 1 8.443 0.019 . 1 . . . . 4 ASN H . 6857 1
22 . 1 1 4 4 ASN HA H 1 4.998 0.003 . 1 . . . . 4 ASN HA . 6857 1
23 . 1 1 4 4 ASN HB2 H 1 2.851 0.003 . 1 . . . . 4 ASN HB2 . 6857 1
24 . 1 1 4 4 ASN HB3 H 1 2.714 0.007 . 1 . . . . 4 ASN HB3 . 6857 1
25 . 1 1 4 4 ASN CA C 13 51.577 0.001 . 1 . . . . 4 ASN CA . 6857 1
26 . 1 1 4 4 ASN CB C 13 38.923 0.001 . 1 . . . . 4 ASN CB . 6857 1
27 . 1 1 5 5 PRO HA H 1 4.468 0.010 . 1 . . . . 5 PRO HA . 6857 1
28 . 1 1 5 5 PRO HB2 H 1 2.330 0.001 . 1 . . . . 5 PRO HB2 . 6857 1
29 . 1 1 5 5 PRO HB3 H 1 2.293 0.005 . 1 . . . . 5 PRO HB3 . 6857 1
30 . 1 1 5 5 PRO HG2 H 1 2.033 0.008 . 1 . . . . 5 PRO HG2 . 6857 1
31 . 1 1 5 5 PRO HG3 H 1 1.943 0.034 . 1 . . . . 5 PRO HG3 . 6857 1
32 . 1 1 5 5 PRO HD2 H 1 3.817 0.035 . 1 . . . . 5 PRO HD2 . 6857 1
33 . 1 1 5 5 PRO HD3 H 1 3.746 0.008 . 1 . . . . 5 PRO HD3 . 6857 1
34 . 1 1 5 5 PRO CA C 13 63.465 0.001 . 1 . . . . 5 PRO CA . 6857 1
35 . 1 1 5 5 PRO CB C 13 32.272 0.001 . 1 . . . . 5 PRO CB . 6857 1
36 . 1 1 5 5 PRO CG C 13 27.412 0.001 . 1 . . . . 5 PRO CG . 6857 1
37 . 1 1 5 5 PRO CD C 13 50.929 0.147 . 1 . . . . 5 PRO CD . 6857 1
38 . 1 1 6 6 VAL H H 1 8.165 0.022 . 1 . . . . 6 VAL H . 6857 1
39 . 1 1 6 6 VAL HA H 1 4.037 0.021 . 1 . . . . 6 VAL HA . 6857 1
40 . 1 1 6 6 VAL HB H 1 1.960 0.048 . 1 . . . . 6 VAL HB . 6857 1
41 . 1 1 6 6 VAL HG11 H 1 0.809 0.074 . 2 . . . . 6 VAL HG1 . 6857 1
42 . 1 1 6 6 VAL HG12 H 1 0.809 0.074 . 2 . . . . 6 VAL HG1 . 6857 1
43 . 1 1 6 6 VAL HG13 H 1 0.809 0.074 . 2 . . . . 6 VAL HG1 . 6857 1
44 . 1 1 6 6 VAL HG21 H 1 0.885 0.043 . 2 . . . . 6 VAL HG2 . 6857 1
45 . 1 1 6 6 VAL HG22 H 1 0.885 0.043 . 2 . . . . 6 VAL HG2 . 6857 1
46 . 1 1 6 6 VAL HG23 H 1 0.885 0.043 . 2 . . . . 6 VAL HG2 . 6857 1
47 . 1 1 6 6 VAL CA C 13 62.458 0.001 . 1 . . . . 6 VAL CA . 6857 1
48 . 1 1 6 6 VAL CB C 13 32.657 0.001 . 1 . . . . 6 VAL CB . 6857 1
49 . 1 1 6 6 VAL CG1 C 13 20.707 0.001 . 1 . . . . 6 VAL CG1 . 6857 1
50 . 1 1 6 6 VAL CG2 C 13 20.823 0.001 . 1 . . . . 6 VAL CG2 . 6857 1
51 . 1 1 7 7 VAL H H 1 8.061 0.022 . 1 . . . . 7 VAL H . 6857 1
52 . 1 1 7 7 VAL HA H 1 4.029 0.008 . 1 . . . . 7 VAL HA . 6857 1
53 . 1 1 7 7 VAL HB H 1 1.925 0.007 . 1 . . . . 7 VAL HB . 6857 1
54 . 1 1 7 7 VAL HG11 H 1 0.760 0.004 . 2 . . . . 7 VAL HG1 . 6857 1
55 . 1 1 7 7 VAL HG12 H 1 0.760 0.004 . 2 . . . . 7 VAL HG1 . 6857 1
56 . 1 1 7 7 VAL HG13 H 1 0.760 0.004 . 2 . . . . 7 VAL HG1 . 6857 1
57 . 1 1 7 7 VAL HG21 H 1 0.877 0.014 . 2 . . . . 7 VAL HG2 . 6857 1
58 . 1 1 7 7 VAL HG22 H 1 0.877 0.014 . 2 . . . . 7 VAL HG2 . 6857 1
59 . 1 1 7 7 VAL HG23 H 1 0.877 0.014 . 2 . . . . 7 VAL HG2 . 6857 1
60 . 1 1 7 7 VAL CA C 13 62.297 0.001 . 1 . . . . 7 VAL CA . 6857 1
61 . 1 1 7 7 VAL CB C 13 30.903 0.001 . 1 . . . . 7 VAL CB . 6857 1
62 . 1 1 7 7 VAL CG1 C 13 21.058 0.001 . 1 . . . . 7 VAL CG1 . 6857 1
63 . 1 1 7 7 VAL CG2 C 13 17.630 0.001 . 1 . . . . 7 VAL CG2 . 6857 1
64 . 1 1 8 8 HIS H H 1 8.273 0.001 . 1 . . . . 8 HIS H . 6857 1
65 . 1 1 8 8 HIS HA H 1 4.668 0.017 . 1 . . . . 8 HIS HA . 6857 1
66 . 1 1 8 8 HIS HB2 H 1 3.067 0.004 . 1 . . . . 8 HIS HB2 . 6857 1
67 . 1 1 8 8 HIS HB3 H 1 3.067 0.004 . 1 . . . . 8 HIS HB3 . 6857 1
68 . 1 1 8 8 HIS HD2 H 1 7.220 0.007 . 1 . . . . 8 HIS HD2 . 6857 1
69 . 1 1 8 8 HIS HE1 H 1 8.628 0.004 . 1 . . . . 8 HIS HE1 . 6857 1
70 . 1 1 8 8 HIS CA C 13 54.719 0.001 . 1 . . . . 8 HIS CA . 6857 1
71 . 1 1 8 8 HIS CB C 13 29.471 0.001 . 1 . . . . 8 HIS CB . 6857 1
72 . 1 1 8 8 HIS CD2 C 13 120.110 0.001 . 1 . . . . 8 HIS CD2 . 6857 1
73 . 1 1 8 8 HIS CE1 C 13 136.418 0.001 . 1 . . . . 8 HIS CE1 . 6857 1
74 . 1 1 8 8 HIS HD1 H 1 8.474 0.013 . 1 . . . . 8 HIS ND1 . 6857 1
75 . 1 1 9 9 PHE H H 1 8.305 0.029 . 1 . . . . 9 PHE H . 6857 1
76 . 1 1 9 9 PHE HA H 1 4.612 0.088 . 1 . . . . 9 PHE HA . 6857 1
77 . 1 1 9 9 PHE HB2 H 1 3.019 0.006 . 1 . . . . 9 PHE HB2 . 6857 1
78 . 1 1 9 9 PHE HB3 H 1 2.932 0.015 . 1 . . . . 9 PHE HB3 . 6857 1
79 . 1 1 9 9 PHE HD1 H 1 7.208 0.011 . 1 . . . . 9 PHE HD1 . 6857 1
80 . 1 1 9 9 PHE HD2 H 1 7.208 0.011 . 1 . . . . 9 PHE HD2 . 6857 1
81 . 1 1 9 9 PHE HE1 H 1 7.072 0.006 . 1 . . . . 9 PHE HE1 . 6857 1
82 . 1 1 9 9 PHE HE2 H 1 7.072 0.006 . 1 . . . . 9 PHE HE2 . 6857 1
83 . 1 1 9 9 PHE CA C 13 57.724 0.001 . 1 . . . . 9 PHE CA . 6857 1
84 . 1 1 9 9 PHE CB C 13 38.213 0.013 . 1 . . . . 9 PHE CB . 6857 1
85 . 1 1 9 9 PHE CD1 C 13 133.584 0.001 . 1 . . . . 9 PHE CD1 . 6857 1
86 . 1 1 9 9 PHE CD2 C 13 133.584 0.001 . 1 . . . . 9 PHE CD2 . 6857 1
87 . 1 1 9 9 PHE CE1 C 13 118.247 0.001 . 1 . . . . 9 PHE CE1 . 6857 1
88 . 1 1 9 9 PHE CE2 C 13 118.247 0.001 . 1 . . . . 9 PHE CE2 . 6857 1
89 . 1 1 10 10 PHE H H 1 8.295 0.015 . 1 . . . . 10 PHE H . 6857 1
90 . 1 1 10 10 PHE HA H 1 4.583 0.005 . 1 . . . . 10 PHE HA . 6857 1
91 . 1 1 10 10 PHE HB2 H 1 3.095 0.004 . 1 . . . . 10 PHE HB2 . 6857 1
92 . 1 1 10 10 PHE HB3 H 1 2.956 0.004 . 1 . . . . 10 PHE HB3 . 6857 1
93 . 1 1 10 10 PHE HD1 H 1 7.259 0.005 . 1 . . . . 10 PHE HD1 . 6857 1
94 . 1 1 10 10 PHE HD2 H 1 7.259 0.005 . 1 . . . . 10 PHE HD2 . 6857 1
95 . 1 1 10 10 PHE HE1 H 1 7.093 0.037 . 1 . . . . 10 PHE HE1 . 6857 1
96 . 1 1 10 10 PHE HE2 H 1 7.093 0.037 . 1 . . . . 10 PHE HE2 . 6857 1
97 . 1 1 10 10 PHE CA C 13 57.521 0.001 . 1 . . . . 10 PHE CA . 6857 1
98 . 1 1 10 10 PHE CB C 13 39.406 0.037 . 1 . . . . 10 PHE CB . 6857 1
99 . 1 1 10 10 PHE CD1 C 13 133.854 0.001 . 1 . . . . 10 PHE CD1 . 6857 1
100 . 1 1 10 10 PHE CD2 C 13 133.854 0.001 . 1 . . . . 10 PHE CD2 . 6857 1
101 . 1 1 10 10 PHE CE1 C 13 118.034 0.001 . 1 . . . . 10 PHE CE1 . 6857 1
102 . 1 1 10 10 PHE CE2 C 13 118.034 0.001 . 1 . . . . 10 PHE CE2 . 6857 1
103 . 1 1 11 11 LYS H H 1 8.215 0.017 . 1 . . . . 11 LYS H . 6857 1
104 . 1 1 11 11 LYS HA H 1 4.239 0.005 . 1 . . . . 11 LYS HA . 6857 1
105 . 1 1 11 11 LYS HB2 H 1 1.795 0.004 . 1 . . . . 11 LYS HB2 . 6857 1
106 . 1 1 11 11 LYS HB3 H 1 1.795 0.004 . 1 . . . . 11 LYS HB3 . 6857 1
107 . 1 1 11 11 LYS HG2 H 1 1.395 0.008 . 1 . . . . 11 LYS HG2 . 6857 1
108 . 1 1 11 11 LYS HG3 H 1 1.395 0.008 . 1 . . . . 11 LYS HG3 . 6857 1
109 . 1 1 11 11 LYS HD2 H 1 1.714 0.006 . 1 . . . . 11 LYS HD2 . 6857 1
110 . 1 1 11 11 LYS HD3 H 1 1.714 0.006 . 1 . . . . 11 LYS HD3 . 6857 1
111 . 1 1 11 11 LYS HE2 H 1 3.020 0.004 . 1 . . . . 11 LYS HE2 . 6857 1
112 . 1 1 11 11 LYS HE3 H 1 3.020 0.004 . 1 . . . . 11 LYS HE3 . 6857 1
113 . 1 1 11 11 LYS HZ1 H 1 7.582 0.019 . 1 . . . . 11 LYS HZ . 6857 1
114 . 1 1 11 11 LYS HZ2 H 1 7.582 0.019 . 1 . . . . 11 LYS HZ . 6857 1
115 . 1 1 11 11 LYS HZ3 H 1 7.582 0.019 . 1 . . . . 11 LYS HZ . 6857 1
116 . 1 1 11 11 LYS CA C 13 56.348 0.001 . 1 . . . . 11 LYS CA . 6857 1
117 . 1 1 11 11 LYS CB C 13 33.476 0.001 . 1 . . . . 11 LYS CB . 6857 1
118 . 1 1 11 11 LYS CG C 13 24.830 0.001 . 1 . . . . 11 LYS CG . 6857 1
119 . 1 1 11 11 LYS CD C 13 29.309 0.001 . 1 . . . . 11 LYS CD . 6857 1
120 . 1 1 11 11 LYS CE C 13 40.793 1.457 . 1 . . . . 11 LYS CE . 6857 1
121 . 1 1 12 12 ASN H H 1 8.449 0.012 . 1 . . . . 12 ASN H . 6857 1
122 . 1 1 12 12 ASN HA H 1 4.691 0.004 . 1 . . . . 12 ASN HA . 6857 1
123 . 1 1 12 12 ASN HB2 H 1 2.836 0.004 . 1 . . . . 12 ASN HB2 . 6857 1
124 . 1 1 12 12 ASN HB3 H 1 2.748 0.013 . 1 . . . . 12 ASN HB3 . 6857 1
125 . 1 1 12 12 ASN CA C 13 53.417 0.001 . 1 . . . . 12 ASN CA . 6857 1
126 . 1 1 12 12 ASN CB C 13 38.943 0.001 . 1 . . . . 12 ASN CB . 6857 1
127 . 1 1 13 13 ILE H H 1 8.132 0.018 . 1 . . . . 13 ILE H . 6857 1
128 . 1 1 13 13 ILE HA H 1 4.227 0.003 . 1 . . . . 13 ILE HA . 6857 1
129 . 1 1 13 13 ILE HB H 1 1.893 0.006 . 1 . . . . 13 ILE HB . 6857 1
130 . 1 1 13 13 ILE HG12 H 1 1.195 0.005 . 1 . . . . 13 ILE HG12 . 6857 1
131 . 1 1 13 13 ILE HG21 H 1 1.472 0.006 . 1 . . . . 13 ILE HG2 . 6857 1
132 . 1 1 13 13 ILE HG22 H 1 1.472 0.006 . 1 . . . . 13 ILE HG2 . 6857 1
133 . 1 1 13 13 ILE HG23 H 1 1.472 0.006 . 1 . . . . 13 ILE HG2 . 6857 1
134 . 1 1 13 13 ILE HD11 H 1 0.901 0.007 . 1 . . . . 13 ILE HD1 . 6857 1
135 . 1 1 13 13 ILE HD12 H 1 0.901 0.007 . 1 . . . . 13 ILE HD1 . 6857 1
136 . 1 1 13 13 ILE HD13 H 1 0.901 0.007 . 1 . . . . 13 ILE HD1 . 6857 1
137 . 1 1 13 13 ILE CA C 13 61.152 0.001 . 1 . . . . 13 ILE CA . 6857 1
138 . 1 1 13 13 ILE CB C 13 39.018 0.001 . 1 . . . . 13 ILE CB . 6857 1
139 . 1 1 13 13 ILE CG1 C 13 27.263 0.001 . 1 . . . . 13 ILE CG1 . 6857 1
140 . 1 1 13 13 ILE CD1 C 13 13.001 0.001 . 1 . . . . 13 ILE CD1 . 6857 1
141 . 1 1 14 14 VAL H H 1 8.275 0.058 . 1 . . . . 14 VAL H . 6857 1
142 . 1 1 14 14 VAL HA H 1 4.194 0.040 . 1 . . . . 14 VAL HA . 6857 1
143 . 1 1 14 14 VAL HB H 1 2.068 0.003 . 1 . . . . 14 VAL HB . 6857 1
144 . 1 1 14 14 VAL HG11 H 1 0.828 0.034 . 2 . . . . 14 VAL HG1 . 6857 1
145 . 1 1 14 14 VAL HG12 H 1 0.828 0.034 . 2 . . . . 14 VAL HG1 . 6857 1
146 . 1 1 14 14 VAL HG13 H 1 0.828 0.034 . 2 . . . . 14 VAL HG1 . 6857 1
147 . 1 1 14 14 VAL HG21 H 1 0.938 0.010 . 2 . . . . 14 VAL HG2 . 6857 1
148 . 1 1 14 14 VAL HG22 H 1 0.938 0.010 . 2 . . . . 14 VAL HG2 . 6857 1
149 . 1 1 14 14 VAL HG23 H 1 0.938 0.010 . 2 . . . . 14 VAL HG2 . 6857 1
150 . 1 1 14 14 VAL CA C 13 62.304 0.001 . 1 . . . . 14 VAL CA . 6857 1
151 . 1 1 14 14 VAL CB C 13 32.880 0.001 . 1 . . . . 14 VAL CB . 6857 1
152 . 1 1 14 14 VAL CG1 C 13 21.157 0.037 . 1 . . . . 14 VAL CG1 . 6857 1
153 . 1 1 15 15 THR H H 1 8.301 0.019 . 1 . . . . 15 THR H . 6857 1
154 . 1 1 15 15 THR HA H 1 4.625 0.008 . 1 . . . . 15 THR HA . 6857 1
155 . 1 1 15 15 THR HB H 1 4.162 0.008 . 1 . . . . 15 THR HB . 6857 1
156 . 1 1 15 15 THR HG21 H 1 1.278 0.006 . 1 . . . . 15 THR HG2 . 6857 1
157 . 1 1 15 15 THR HG22 H 1 1.278 0.006 . 1 . . . . 15 THR HG2 . 6857 1
158 . 1 1 15 15 THR HG23 H 1 1.278 0.006 . 1 . . . . 15 THR HG2 . 6857 1
159 . 1 1 15 15 THR CA C 13 59.860 0.001 . 1 . . . . 15 THR CA . 6857 1
160 . 1 1 15 15 THR CB C 13 69.845 0.001 . 1 . . . . 15 THR CB . 6857 1
161 . 1 1 15 15 THR CG2 C 13 21.520 0.001 . 1 . . . . 15 THR CG2 . 6857 1
162 . 1 1 16 16 PRO HA H 1 4.461 0.005 . 1 . . . . 16 PRO HA . 6857 1
163 . 1 1 16 16 PRO HG2 H 1 2.083 0.004 . 1 . . . . 16 PRO HG2 . 6857 1
164 . 1 1 16 16 PRO HG3 H 1 1.961 0.003 . 1 . . . . 16 PRO HG3 . 6857 1
165 . 1 1 16 16 PRO HD2 H 1 3.911 0.004 . 1 . . . . 16 PRO HD2 . 6857 1
166 . 1 1 16 16 PRO HD3 H 1 3.762 0.005 . 1 . . . . 16 PRO HD3 . 6857 1
167 . 1 1 16 16 PRO CA C 13 63.261 0.001 . 1 . . . . 16 PRO CA . 6857 1
168 . 1 1 16 16 PRO CB C 13 32.357 0.001 . 1 . . . . 16 PRO CB . 6857 1
169 . 1 1 16 16 PRO CG C 13 27.665 0.001 . 1 . . . . 16 PRO CG . 6857 1
170 . 1 1 16 16 PRO CD C 13 51.273 0.001 . 1 . . . . 16 PRO CD . 6857 1
171 . 1 1 17 17 ARG H H 1 8.486 0.018 . 1 . . . . 17 ARG H . 6857 1
172 . 1 1 17 17 ARG HA H 1 4.442 0.009 . 1 . . . . 17 ARG HA . 6857 1
173 . 1 1 17 17 ARG HB2 H 1 1.934 0.003 . 1 . . . . 17 ARG HB2 . 6857 1
174 . 1 1 17 17 ARG HB3 H 1 1.934 0.003 . 1 . . . . 17 ARG HB3 . 6857 1
175 . 1 1 17 17 ARG HG2 H 1 1.843 0.006 . 1 . . . . 17 ARG HG2 . 6857 1
176 . 1 1 17 17 ARG HG3 H 1 1.743 0.003 . 1 . . . . 17 ARG HG3 . 6857 1
177 . 1 1 17 17 ARG HE H 1 7.199 0.009 . 1 . . . . 17 ARG HE . 6857 1
178 . 1 1 17 17 ARG CA C 13 56.146 0.001 . 1 . . . . 17 ARG CA . 6857 1
179 . 1 1 17 17 ARG CB C 13 32.393 0.001 . 1 . . . . 17 ARG CB . 6857 1
180 . 1 1 17 17 ARG CG C 13 30.945 0.001 . 1 . . . . 17 ARG CG . 6857 1
181 . 1 1 17 17 ARG CD C 13 43.441 0.001 . 1 . . . . 17 ARG CD . 6857 1
182 . 1 1 18 18 THR H H 1 8.178 0.016 . 1 . . . . 18 THR H . 6857 1
183 . 1 1 18 18 THR HA H 1 4.485 0.004 . 1 . . . . 18 THR HA . 6857 1
184 . 1 1 18 18 THR HB H 1 4.426 0.003 . 1 . . . . 18 THR HB . 6857 1
185 . 1 1 18 18 THR HG21 H 1 1.221 0.002 . 1 . . . . 18 THR HG2 . 6857 1
186 . 1 1 18 18 THR HG22 H 1 1.221 0.002 . 1 . . . . 18 THR HG2 . 6857 1
187 . 1 1 18 18 THR HG23 H 1 1.221 0.002 . 1 . . . . 18 THR HG2 . 6857 1
188 . 1 1 18 18 THR CA C 13 61.032 0.001 . 1 . . . . 18 THR CA . 6857 1
189 . 1 1 18 18 THR CB C 13 70.128 0.001 . 1 . . . . 18 THR CB . 6857 1
190 . 1 1 18 18 THR CG2 C 13 21.702 0.001 . 1 . . . . 18 THR CG2 . 6857 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_chem_shift_list_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_2
_Assigned_chem_shift_list.Entry_ID 6857
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_2
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_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-TOCSY (using DIPSI-2)' 2 $sample_2 isotropic 6857 2
3 '1H-13C HSQC (natural abundance)' 2 $sample_2 isotropic 6857 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
2 $software_2 . . 6857 2
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 GLN H H 1 8.038 0.001 . 1 . . . . 1 GLN H . 6857 2
2 . 1 1 1 1 GLN HA H 1 4.443 0.13 . 1 . . . . 1 GLN HA . 6857 2
3 . 1 1 1 1 GLN HB2 H 1 2.312 0.021 . 1 . . . . 1 GLN HB2 . 6857 2
4 . 1 1 1 1 GLN HB3 H 1 2.312 0.001 . 1 . . . . 1 GLN HB3 . 6857 2
5 . 1 1 1 1 GLN HG2 H 1 2.766 0.009 . 1 . . . . 1 GLN HG2 . 6857 2
6 . 1 1 1 1 GLN HG3 H 1 2.645 0.002 . 1 . . . . 1 GLN HG3 . 6857 2
7 . 1 1 1 1 GLN CA C 13 59.2 0.1 . 1 . . . . 1 GLN CA . 6857 2
8 . 1 1 2 2 ASP H H 1 8.686 0.003 . 1 . . . . 2 ASP H . 6857 2
9 . 1 1 2 2 ASP HA H 1 4.932 0.009 . 1 . . . . 2 ASP HA . 6857 2
10 . 1 1 2 2 ASP HB2 H 1 3.092 0.001 . 1 . . . . 2 ASP HB2 . 6857 2
11 . 1 1 2 2 ASP HB3 H 1 3.092 0.001 . 1 . . . . 2 ASP HB3 . 6857 2
12 . 1 1 2 2 ASP CA C 13 52.5 0.1 . 1 . . . . 2 ASP CA . 6857 2
13 . 1 1 3 3 GLU H H 1 8.56 0.001 . 1 . . . . 3 GLU H . 6857 2
14 . 1 1 3 3 GLU HA H 1 4.626 0.002 . 1 . . . . 3 GLU HA . 6857 2
15 . 1 1 3 3 GLU HB2 H 1 2.312 0.002 . 1 . . . . 3 GLU HB2 . 6857 2
16 . 1 1 3 3 GLU HB3 H 1 2.163 0.013 . 1 . . . . 3 GLU HB3 . 6857 2
17 . 1 1 3 3 GLU HG2 H 1 2.657 0.006 . 1 . . . . 3 GLU HG2 . 6857 2
18 . 1 1 3 3 GLU HG3 H 1 2.651 0.001 . 1 . . . . 3 GLU HG3 . 6857 2
19 . 1 1 3 3 GLU CA C 13 55.2 0.1 . 1 . . . . 3 GLU CA . 6857 2
20 . 1 1 4 4 ASN H H 1 8.378 0.001 . 1 . . . . 4 ASN H . 6857 2
21 . 1 1 4 4 ASN HA H 1 5.134 0.006 . 1 . . . . 4 ASN HA . 6857 2
22 . 1 1 4 4 ASN HB2 H 1 3.116 0.003 . 1 . . . . 4 ASN HB2 . 6857 2
23 . 1 1 4 4 ASN HB3 H 1 3.122 0.003 . 1 . . . . 4 ASN HB3 . 6857 2
24 . 1 1 4 4 ASN HD21 H 1 6.798 0.001 . 1 . . . . 4 ASN HD21 . 6857 2
25 . 1 1 4 4 ASN HD22 H 1 7.95 0.001 . 1 . . . . 4 ASN HD22 . 6857 2
26 . 1 1 4 4 ASN CA C 13 51.2 0.1 . 1 . . . . 4 ASN CA . 6857 2
27 . 1 1 5 5 PRO HA H 1 4.597 0.015 . 1 . . . . 5 PRO HA . 6857 2
28 . 1 1 5 5 PRO HB2 H 1 2.621 0.007 . 1 . . . . 5 PRO HB2 . 6857 2
29 . 1 1 5 5 PRO HB3 H 1 2.188 0.005 . 1 . . . . 5 PRO HB3 . 6857 2
30 . 1 1 5 5 PRO HG2 H 1 2.306 0.003 . 1 . . . . 5 PRO HG2 . 6857 2
31 . 1 1 5 5 PRO HG3 H 1 2.284 0.001 . 1 . . . . 5 PRO HG3 . 6857 2
32 . 1 1 5 5 PRO HD2 H 1 4.038 0.008 . 1 . . . . 5 PRO HD2 . 6857 2
33 . 1 1 5 5 PRO HD3 H 1 4.15 0.004 . 1 . . . . 5 PRO HD3 . 6857 2
34 . 1 1 5 5 PRO CA C 13 64.3 0.1 . 1 . . . . 5 PRO CA . 6857 2
35 . 1 1 6 6 VAL H H 1 8.11 0.001 . 1 . . . . 6 VAL H . 6857 2
36 . 1 1 6 6 VAL HA H 1 4.018 0.006 . 1 . . . . 6 VAL HA . 6857 2
37 . 1 1 6 6 VAL HB H 1 2.436 0.001 . 1 . . . . 6 VAL HB . 6857 2
38 . 1 1 6 6 VAL HG11 H 1 1.224 0.005 . 2 . . . . 6 VAL HG1 . 6857 2
39 . 1 1 6 6 VAL HG12 H 1 1.224 0.005 . 2 . . . . 6 VAL HG1 . 6857 2
40 . 1 1 6 6 VAL HG13 H 1 1.224 0.005 . 2 . . . . 6 VAL HG1 . 6857 2
41 . 1 1 6 6 VAL HG21 H 1 1.238 0.005 . 2 . . . . 6 VAL HG2 . 6857 2
42 . 1 1 6 6 VAL HG22 H 1 1.238 0.005 . 2 . . . . 6 VAL HG2 . 6857 2
43 . 1 1 6 6 VAL HG23 H 1 1.238 0.005 . 2 . . . . 6 VAL HG2 . 6857 2
44 . 1 1 6 6 VAL CA C 13 64.8 0.1 . 1 . . . . 6 VAL CA . 6857 2
45 . 1 1 7 7 VAL H H 1 7.8 0.001 . 1 . . . . 7 VAL H . 6857 2
46 . 1 1 7 7 VAL HA H 1 3.975 0.011 . 1 . . . . 7 VAL HA . 6857 2
47 . 1 1 7 7 VAL HB H 1 2.296 0.002 . 1 . . . . 7 VAL HB . 6857 2
48 . 1 1 7 7 VAL HG11 H 1 1.241 0.008 . 2 . . . . 7 VAL HG1 . 6857 2
49 . 1 1 7 7 VAL HG12 H 1 1.241 0.008 . 2 . . . . 7 VAL HG1 . 6857 2
50 . 1 1 7 7 VAL HG13 H 1 1.241 0.008 . 2 . . . . 7 VAL HG1 . 6857 2
51 . 1 1 7 7 VAL HG21 H 1 1.189 0.013 . 2 . . . . 7 VAL HG2 . 6857 2
52 . 1 1 7 7 VAL HG22 H 1 1.189 0.013 . 2 . . . . 7 VAL HG2 . 6857 2
53 . 1 1 7 7 VAL HG23 H 1 1.189 0.013 . 2 . . . . 7 VAL HG2 . 6857 2
54 . 1 1 7 7 VAL CA C 13 64.6 0.1 . 1 . . . . 7 VAL CA . 6857 2
55 . 1 1 8 8 HIS H H 1 8.299 0.002 . 1 . . . . 8 HIS H . 6857 2
56 . 1 1 8 8 HIS HA H 1 4.458 0.002 . 1 . . . . 8 HIS HA . 6857 2
57 . 1 1 8 8 HIS HB2 H 1 3.479 0.011 . 1 . . . . 8 HIS HB2 . 6857 2
58 . 1 1 8 8 HIS HB3 H 1 3.685 0.001 . 1 . . . . 8 HIS HB3 . 6857 2
59 . 1 1 8 8 HIS HD1 H 1 7.471 0.002 . 1 . . . . 8 HIS HD1 . 6857 2
60 . 1 1 8 8 HIS HE1 H 1 8.825 0.001 . 1 . . . . 8 HIS HE1 . 6857 2
61 . 1 1 8 8 HIS HE2 H 1 8.524 0.001 . 1 . . . . 8 HIS HE2 . 6857 2
62 . 1 1 8 8 HIS CA C 13 58.3 0.1 . 1 . . . . 8 HIS CA . 6857 2
63 . 1 1 9 9 PHE H H 1 8.304 0.005 . 1 . . . . 9 PHE H . 6857 2
64 . 1 1 9 9 PHE HA H 1 4.455 0.007 . 1 . . . . 9 PHE HA . 6857 2
65 . 1 1 9 9 PHE HB2 H 1 3.406 0.008 . 1 . . . . 9 PHE HB2 . 6857 2
66 . 1 1 9 9 PHE HB3 H 1 3.448 0.009 . 1 . . . . 9 PHE HB3 . 6857 2
67 . 1 1 9 9 PHE HD1 H 1 7.112 0.001 . 3 . . . . 9 PHE HD1 . 6857 2
68 . 1 1 9 9 PHE HD2 H 1 7.11 0.001 . 3 . . . . 9 PHE HD2 . 6857 2
69 . 1 1 9 9 PHE HE1 H 1 7.036 0.002 . 3 . . . . 9 PHE HE1 . 6857 2
70 . 1 1 9 9 PHE HE2 H 1 7.03 0.001 . 3 . . . . 9 PHE HE2 . 6857 2
71 . 1 1 9 9 PHE CA C 13 60.2 0.1 . 1 . . . . 9 PHE CA . 6857 2
72 . 1 1 10 10 PHE H H 1 8.524 0.001 . 1 . . . . 10 PHE H . 6857 2
73 . 1 1 10 10 PHE HA H 1 4.369 0.01 . 1 . . . . 10 PHE HA . 6857 2
74 . 1 1 10 10 PHE HB2 H 1 3.355 0.011 . 1 . . . . 10 PHE HB2 . 6857 2
75 . 1 1 10 10 PHE HB3 H 1 3.315 0.01 . 1 . . . . 10 PHE HB3 . 6857 2
76 . 1 1 10 10 PHE HD1 H 1 7.476 0.002 . 3 . . . . 10 PHE HD1 . 6857 2
77 . 1 1 10 10 PHE HD2 H 1 7.472 0.001 . 3 . . . . 10 PHE HD2 . 6857 2
78 . 1 1 10 10 PHE HE1 H 1 7.191 0.001 . 3 . . . . 10 PHE HE1 . 6857 2
79 . 1 1 10 10 PHE HE2 H 1 7.179 0.01 . 3 . . . . 10 PHE HE2 . 6857 2
80 . 1 1 10 10 PHE CA C 13 60.7 0.1 . 1 . . . . 10 PHE CA . 6857 2
81 . 1 1 11 11 LYS H H 1 8.691 0.001 . 1 . . . . 11 LYS H . 6857 2
82 . 1 1 11 11 LYS HA H 1 4.24 0.009 . 1 . . . . 11 LYS HA . 6857 2
83 . 1 1 11 11 LYS HB2 H 1 2.08 0.003 . 1 . . . . 11 LYS HB2 . 6857 2
84 . 1 1 11 11 LYS HB3 H 1 2.06 0.007 . 1 . . . . 11 LYS HB3 . 6857 2
85 . 1 1 11 11 LYS HG2 H 1 1.84 0.018 . 1 . . . . 11 LYS HG2 . 6857 2
86 . 1 1 11 11 LYS HG3 H 1 1.765 0.001 . 1 . . . . 11 LYS HG3 . 6857 2
87 . 1 1 11 11 LYS HD2 H 1 1.62 0.001 . 1 . . . . 11 LYS HD2 . 6857 2
88 . 1 1 11 11 LYS HD3 H 1 1.674 0.017 . 1 . . . . 11 LYS HD3 . 6857 2
89 . 1 1 11 11 LYS HE2 H 1 3.18 0.001 . 1 . . . . 11 LYS HE2 . 6857 2
90 . 1 1 11 11 LYS HE3 H 1 3.165 0.005 . 1 . . . . 11 LYS HE3 . 6857 2
91 . 1 1 11 11 LYS HZ1 H 1 7.823 0.001 . 1 . . . . 11 LYS HZ . 6857 2
92 . 1 1 11 11 LYS HZ2 H 1 7.823 0.001 . 1 . . . . 11 LYS HZ . 6857 2
93 . 1 1 11 11 LYS HZ3 H 1 7.823 0.001 . 1 . . . . 11 LYS HZ . 6857 2
94 . 1 1 11 11 LYS CA C 13 57.5 0.1 . 1 . . . . 11 LYS CA . 6857 2
95 . 1 1 12 12 ASN H H 1 7.993 0.001 . 1 . . . . 12 ASN H . 6857 2
96 . 1 1 12 12 ASN HA H 1 4.771 0.006 . 1 . . . . 12 ASN HA . 6857 2
97 . 1 1 12 12 ASN HB2 H 1 2.914 0.001 . 1 . . . . 12 ASN HB2 . 6857 2
98 . 1 1 12 12 ASN HB3 H 1 2.924 0.002 . 1 . . . . 12 ASN HB3 . 6857 2
99 . 1 1 12 12 ASN HD21 H 1 7.571 0.001 . 1 . . . . 12 ASN HD21 . 6857 2
100 . 1 1 12 12 ASN HD22 H 1 6.919 0.002 . 1 . . . . 12 ASN HD22 . 6857 2
101 . 1 1 12 12 ASN CA C 13 53.7 0.1 . 1 . . . . 12 ASN CA . 6857 2
102 . 1 1 13 13 ILE H H 1 7.829 0.002 . 1 . . . . 13 ILE H . 6857 2
103 . 1 1 13 13 ILE HA H 1 4.247 0.004 . 1 . . . . 13 ILE HA . 6857 2
104 . 1 1 13 13 ILE HB H 1 2.034 0.002 . 1 . . . . 13 ILE HB . 6857 2
105 . 1 1 13 13 ILE HG12 H 1 1.267 0.007 . 1 . . . . 13 ILE HG12 . 6857 2
106 . 1 1 13 13 ILE HG13 H 1 0.979 0.03 . 1 . . . . 13 ILE HG13 . 6857 2
107 . 1 1 13 13 ILE HG21 H 1 1.557 0.011 . 1 . . . . 13 ILE HG2 . 6857 2
108 . 1 1 13 13 ILE HG22 H 1 1.557 0.011 . 1 . . . . 13 ILE HG2 . 6857 2
109 . 1 1 13 13 ILE HG23 H 1 1.557 0.011 . 1 . . . . 13 ILE HG2 . 6857 2
110 . 1 1 13 13 ILE HD11 H 1 0.893 0.007 . 1 . . . . 13 ILE HD1 . 6857 2
111 . 1 1 13 13 ILE HD12 H 1 0.893 0.007 . 1 . . . . 13 ILE HD1 . 6857 2
112 . 1 1 13 13 ILE HD13 H 1 0.893 0.007 . 1 . . . . 13 ILE HD1 . 6857 2
113 . 1 1 13 13 ILE CA C 13 61.7 0.1 . 1 . . . . 13 ILE CA . 6857 2
114 . 1 1 14 14 VAL H H 1 7.833 0.001 . 1 . . . . 14 VAL H . 6857 2
115 . 1 1 14 14 VAL HA H 1 4.304 0.008 . 1 . . . . 14 VAL HA . 6857 2
116 . 1 1 14 14 VAL HB H 1 2.326 0.003 . 1 . . . . 14 VAL HB . 6857 2
117 . 1 1 14 14 VAL HG11 H 1 1.044 0.008 . 2 . . . . 14 VAL HG1 . 6857 2
118 . 1 1 14 14 VAL HG12 H 1 1.044 0.008 . 2 . . . . 14 VAL HG1 . 6857 2
119 . 1 1 14 14 VAL HG13 H 1 1.044 0.008 . 2 . . . . 14 VAL HG1 . 6857 2
120 . 1 1 14 14 VAL HG21 H 1 1.065 0.007 . 2 . . . . 14 VAL HG2 . 6857 2
121 . 1 1 14 14 VAL HG22 H 1 1.065 0.007 . 2 . . . . 14 VAL HG2 . 6857 2
122 . 1 1 14 14 VAL HG23 H 1 1.065 0.007 . 2 . . . . 14 VAL HG2 . 6857 2
123 . 1 1 14 14 VAL CA C 13 62 0.1 . 1 . . . . 14 VAL CA . 6857 2
124 . 1 1 15 15 THR H H 1 7.905 0.012 . 1 . . . . 15 THR H . 6857 2
125 . 1 1 15 15 THR HA H 1 4.743 0.003 . 1 . . . . 15 THR HA . 6857 2
126 . 1 1 15 15 THR HB H 1 4.417 0.008 . 1 . . . . 15 THR HB . 6857 2
127 . 1 1 15 15 THR HG21 H 1 1.456 0.003 . 1 . . . . 15 THR HG2 . 6857 2
128 . 1 1 15 15 THR HG22 H 1 1.456 0.003 . 1 . . . . 15 THR HG2 . 6857 2
129 . 1 1 15 15 THR HG23 H 1 1.456 0.003 . 1 . . . . 15 THR HG2 . 6857 2
130 . 1 1 15 15 THR CA C 13 59.8 0.1 . 1 . . . . 15 THR CA . 6857 2
131 . 1 1 16 16 PRO HA H 1 4.653 0.003 . 1 . . . . 16 PRO HA . 6857 2
132 . 1 1 16 16 PRO HB2 H 1 2.532 0.002 . 1 . . . . 16 PRO HB2 . 6857 2
133 . 1 1 16 16 PRO HB3 H 1 2.139 0.001 . 1 . . . . 16 PRO HB3 . 6857 2
134 . 1 1 16 16 PRO HG2 H 1 2.242 0.001 . 1 . . . . 16 PRO HG2 . 6857 2
135 . 1 1 16 16 PRO HG3 H 1 2.217 0.003 . 1 . . . . 16 PRO HG3 . 6857 2
136 . 1 1 16 16 PRO HD2 H 1 4.068 0.008 . 1 . . . . 16 PRO HD2 . 6857 2
137 . 1 1 16 16 PRO HD3 H 1 3.873 0.004 . 1 . . . . 16 PRO HD3 . 6857 2
138 . 1 1 16 16 PRO CA C 13 62.7 0.1 . 1 . . . . 16 PRO CA . 6857 2
139 . 1 1 17 17 ARG H H 1 8.437 0.014 . 1 . . . . 17 ARG H . 6857 2
140 . 1 1 17 17 ARG HA H 1 4.663 0.004 . 1 . . . . 17 ARG HA . 6857 2
141 . 1 1 17 17 ARG HB2 H 1 2.157 0.004 . 1 . . . . 17 ARG HB2 . 6857 2
142 . 1 1 17 17 ARG HB3 H 1 2.001 0.003 . 1 . . . . 17 ARG HB3 . 6857 2
143 . 1 1 17 17 ARG HG2 H 1 1.944 0.007 . 1 . . . . 17 ARG HG2 . 6857 2
144 . 1 1 17 17 ARG HG3 H 1 1.91 0.001 . 1 . . . . 17 ARG HG3 . 6857 2
145 . 1 1 17 17 ARG HD2 H 1 3.441 0.008 . 1 . . . . 17 ARG HD2 . 6857 2
146 . 1 1 17 17 ARG HD3 H 1 3.43 0.001 . 1 . . . . 17 ARG HD3 . 6857 2
147 . 1 1 17 17 ARG HE H 1 7.418 0.001 . 1 . . . . 17 ARG HE . 6857 2
148 . 1 1 17 17 ARG CA C 13 55.2 0.1 . 1 . . . . 17 ARG CA . 6857 2
149 . 1 1 18 18 THR H H 1 8.198 0.008 . 1 . . . . 18 THR H . 6857 2
150 . 1 1 18 18 THR HA H 1 4.684 0.001 . 1 . . . . 18 THR HA . 6857 2
151 . 1 1 18 18 THR HB H 1 4.63 0.001 . 1 . . . . 18 THR HB . 6857 2
152 . 1 1 18 18 THR HG21 H 1 1.419 0.008 . 1 . . . . 18 THR HG2 . 6857 2
153 . 1 1 18 18 THR HG22 H 1 1.419 0.008 . 1 . . . . 18 THR HG2 . 6857 2
154 . 1 1 18 18 THR HG23 H 1 1.419 0.008 . 1 . . . . 18 THR HG2 . 6857 2
155 . 1 1 18 18 THR CA C 13 59.9 0.1 . 1 . . . . 18 THR CA . 6857 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_chem_shift_list_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_3
_Assigned_chem_shift_list.Entry_ID 6857
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 3
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_3
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_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-TOCSY (using DIPSI-2)' 1 $sample_1 isotropic 6857 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
2 $software_2 . . 6857 3
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 GLN H H 1 8.396 0.001 . 1 . . . . 1 GLN H . 6857 3
2 . 1 1 1 1 GLN HA H 1 4.341 0.001 . 1 . . . . 1 GLN HA . 6857 3
3 . 1 1 1 1 GLN HB2 H 1 1.906 0.001 . 1 . . . . 1 GLN HB2 . 6857 3
4 . 1 1 1 1 GLN HB3 H 1 1.984 0.016 . 1 . . . . 1 GLN HB3 . 6857 3
5 . 1 1 1 1 GLN HG2 H 1 2.26 0.003 . 1 . . . . 1 GLN HG2 . 6857 3
6 . 1 1 1 1 GLN HG3 H 1 2.26 0.003 . 1 . . . . 1 GLN HG3 . 6857 3
7 . 1 1 2 2 ASP H H 1 8.797 0.007 . 1 . . . . 2 ASP H . 6857 3
8 . 1 1 2 2 ASP HA H 1 4.909 0.005 . 1 . . . . 2 ASP HA . 6857 3
9 . 1 1 2 2 ASP HB2 H 1 2.786 0.004 . 1 . . . . 2 ASP HB2 . 6857 3
10 . 1 1 2 2 ASP HB3 H 1 2.976 0.071 . 1 . . . . 2 ASP HB3 . 6857 3
11 . 1 1 3 3 GLU H H 1 8.344 0.005 . 1 . . . . 3 GLU H . 6857 3
12 . 1 1 3 3 GLU HA H 1 4.335 0.009 . 1 . . . . 3 GLU HA . 6857 3
13 . 1 1 3 3 GLU HB2 H 1 1.906 0.014 . 1 . . . . 3 GLU HB2 . 6857 3
14 . 1 1 3 3 GLU HB3 H 1 1.972 0.017 . 1 . . . . 3 GLU HB3 . 6857 3
15 . 1 1 3 3 GLU HG2 H 1 2.243 0.029 . 1 . . . . 3 GLU HG2 . 6857 3
16 . 1 1 3 3 GLU HG3 H 1 2.243 0.029 . 1 . . . . 3 GLU HG3 . 6857 3
17 . 1 1 4 4 ASN H H 1 8.364 0.003 . 1 . . . . 4 ASN H . 6857 3
18 . 1 1 4 4 ASN HA H 1 4.587 0.004 . 1 . . . . 4 ASN HA . 6857 3
19 . 1 1 4 4 ASN HB2 H 1 2.553 0.004 . 1 . . . . 4 ASN HB2 . 6857 3
20 . 1 1 4 4 ASN HB3 H 1 2.662 0.005 . 1 . . . . 4 ASN HB3 . 6857 3
21 . 1 1 5 5 PRO HA H 1 4.434 0.005 . 1 . . . . 5 PRO HA . 6857 3
22 . 1 1 5 5 PRO HB2 H 1 1.903 0.006 . 1 . . . . 5 PRO HB2 . 6857 3
23 . 1 1 5 5 PRO HB3 H 1 2.503 0.006 . 1 . . . . 5 PRO HB3 . 6857 3
24 . 1 1 5 5 PRO HG2 H 1 2.057 0.006 . 1 . . . . 5 PRO HG2 . 6857 3
25 . 1 1 5 5 PRO HG3 H 1 2.175 0.03 . 1 . . . . 5 PRO HG3 . 6857 3
26 . 1 1 5 5 PRO HD2 H 1 3.815 0.009 . 1 . . . . 5 PRO HD2 . 6857 3
27 . 1 1 5 5 PRO HD3 H 1 3.999 0.006 . 1 . . . . 5 PRO HD3 . 6857 3
28 . 1 1 6 6 VAL H H 1 8.262 0.004 . 1 . . . . 6 VAL H . 6857 3
29 . 1 1 6 6 VAL HA H 1 3.773 0.004 . 1 . . . . 6 VAL HA . 6857 3
30 . 1 1 6 6 VAL HB H 1 2.304 0.004 . 1 . . . . 6 VAL HB . 6857 3
31 . 1 1 6 6 VAL HG11 H 1 1.062 0.011 . 1 . . . . 6 VAL HG1 . 6857 3
32 . 1 1 6 6 VAL HG12 H 1 1.062 0.011 . 1 . . . . 6 VAL HG1 . 6857 3
33 . 1 1 6 6 VAL HG13 H 1 1.062 0.011 . 1 . . . . 6 VAL HG1 . 6857 3
34 . 1 1 6 6 VAL HG21 H 1 1.062 0.011 . 1 . . . . 6 VAL HG2 . 6857 3
35 . 1 1 6 6 VAL HG22 H 1 1.062 0.011 . 1 . . . . 6 VAL HG2 . 6857 3
36 . 1 1 6 6 VAL HG23 H 1 1.062 0.011 . 1 . . . . 6 VAL HG2 . 6857 3
37 . 1 1 7 7 VAL H H 1 7.533 0.002 . 1 . . . . 7 VAL H . 6857 3
38 . 1 1 7 7 VAL HA H 1 3.646 0.011 . 1 . . . . 7 VAL HA . 6857 3
39 . 1 1 7 7 VAL HB H 1 2.259 0.01 . 1 . . . . 7 VAL HB . 6857 3
40 . 1 1 7 7 VAL HG11 H 1 1.026 0.007 . 2 . . . . 7 VAL HG1 . 6857 3
41 . 1 1 7 7 VAL HG12 H 1 1.026 0.007 . 2 . . . . 7 VAL HG1 . 6857 3
42 . 1 1 7 7 VAL HG13 H 1 1.026 0.007 . 2 . . . . 7 VAL HG1 . 6857 3
43 . 1 1 7 7 VAL HG21 H 1 1.082 0.006 . 2 . . . . 7 VAL HG2 . 6857 3
44 . 1 1 7 7 VAL HG22 H 1 1.082 0.006 . 2 . . . . 7 VAL HG2 . 6857 3
45 . 1 1 7 7 VAL HG23 H 1 1.082 0.006 . 2 . . . . 7 VAL HG2 . 6857 3
46 . 1 1 8 8 HIS H H 1 7.95 0.002 . 1 . . . . 8 HIS H . 6857 3
47 . 1 1 8 8 HIS HA H 1 4.04 0.005 . 1 . . . . 8 HIS HA . 6857 3
48 . 1 1 8 8 HIS HB2 H 1 3.069 0.018 . 1 . . . . 8 HIS HB2 . 6857 3
49 . 1 1 8 8 HIS HB3 H 1 3.124 0.007 . 1 . . . . 8 HIS HB3 . 6857 3
50 . 1 1 8 8 HIS HD1 H 1 6.909 0.005 . 1 . . . . 8 HIS HD1 . 6857 3
51 . 1 1 8 8 HIS HD2 H 1 7.325 0.008 . 1 . . . . 8 HIS HD2 . 6857 3
52 . 1 1 8 8 HIS HE1 H 1 6.918 0.001 . 1 . . . . 8 HIS HE1 . 6857 3
53 . 1 1 9 9 PHE H H 1 7.937 0.007 . 1 . . . . 9 PHE H . 6857 3
54 . 1 1 9 9 PHE HA H 1 4.161 0.028 . 1 . . . . 9 PHE HA . 6857 3
55 . 1 1 9 9 PHE HB2 H 1 3.167 0.029 . 1 . . . . 9 PHE HB2 . 6857 3
56 . 1 1 9 9 PHE HB3 H 1 3.255 0.028 . 1 . . . . 9 PHE HB3 . 6857 3
57 . 1 1 9 9 PHE HD1 H 1 6.761 0.01 . 1 . . . . 9 PHE HD1 . 6857 3
58 . 1 1 9 9 PHE HD2 H 1 6.761 0.01 . 1 . . . . 9 PHE HD2 . 6857 3
59 . 1 1 9 9 PHE HE1 H 1 6.867 0.006 . 1 . . . . 9 PHE HE1 . 6857 3
60 . 1 1 9 9 PHE HE2 H 1 6.867 0.006 . 1 . . . . 9 PHE HE2 . 6857 3
61 . 1 1 10 10 PHE H H 1 7.936 0.005 . 1 . . . . 10 PHE H . 6857 3
62 . 1 1 10 10 PHE HA H 1 4.183 0.005 . 1 . . . . 10 PHE HA . 6857 3
63 . 1 1 10 10 PHE HB2 H 1 3.132 0.004 . 1 . . . . 10 PHE HB2 . 6857 3
64 . 1 1 10 10 PHE HB3 H 1 3.286 0.002 . 1 . . . . 10 PHE HB3 . 6857 3
65 . 1 1 10 10 PHE HD1 H 1 6.75 0.006 . 1 . . . . 10 PHE HD1 . 6857 3
66 . 1 1 10 10 PHE HD2 H 1 6.75 0.006 . 1 . . . . 10 PHE HD2 . 6857 3
67 . 1 1 10 10 PHE HE1 H 1 6.838 0.051 . 1 . . . . 10 PHE HE1 . 6857 3
68 . 1 1 10 10 PHE HE2 H 1 6.838 0.051 . 1 . . . . 10 PHE HE2 . 6857 3
69 . 1 1 11 11 LYS H H 1 8.449 0.005 . 1 . . . . 11 LYS H . 6857 3
70 . 1 1 11 11 LYS HA H 1 3.906 0.005 . 1 . . . . 11 LYS HA . 6857 3
71 . 1 1 11 11 LYS HB2 H 1 1.668 0.012 . 1 . . . . 11 LYS HB2 . 6857 3
72 . 1 1 11 11 LYS HB3 H 1 1.818 0.005 . 1 . . . . 11 LYS HB3 . 6857 3
73 . 1 1 11 11 LYS HG2 H 1 1.379 0.024 . 1 . . . . 11 LYS HG2 . 6857 3
74 . 1 1 11 11 LYS HG3 H 1 1.379 0.024 . 1 . . . . 11 LYS HG3 . 6857 3
75 . 1 1 11 11 LYS HD2 H 1 1.622 0.016 . 1 . . . . 11 LYS HD2 . 6857 3
76 . 1 1 11 11 LYS HD3 H 1 1.622 0.016 . 1 . . . . 11 LYS HD3 . 6857 3
77 . 1 1 11 11 LYS HE2 H 1 2.924 0.023 . 1 . . . . 11 LYS HE2 . 6857 3
78 . 1 1 11 11 LYS HE3 H 1 2.841 0.017 . 1 . . . . 11 LYS HE3 . 6857 3
79 . 1 1 12 12 ASN H H 1 7.64 0.002 . 1 . . . . 12 ASN H . 6857 3
80 . 1 1 12 12 ASN HA H 1 4.486 0.003 . 1 . . . . 12 ASN HA . 6857 3
81 . 1 1 12 12 ASN HB2 H 1 2.577 0.003 . 1 . . . . 12 ASN HB2 . 6857 3
82 . 1 1 12 12 ASN HB3 H 1 2.656 0.005 . 1 . . . . 12 ASN HB3 . 6857 3
83 . 1 1 13 13 ILE H H 1 7.351 0.003 . 1 . . . . 13 ILE H . 6857 3
84 . 1 1 13 13 ILE HA H 1 3.964 0.003 . 1 . . . . 13 ILE HA . 6857 3
85 . 1 1 13 13 ILE HB H 1 1.792 0.006 . 1 . . . . 13 ILE HB . 6857 3
86 . 1 1 13 13 ILE HG12 H 1 1.065 0.005 . 1 . . . . 13 ILE HG12 . 6857 3
87 . 1 1 13 13 ILE HG13 H 1 1.373 0.004 . 1 . . . . 13 ILE HG13 . 6857 3
88 . 1 1 13 13 ILE HG21 H 1 0.792 0.004 . 1 . . . . 13 ILE HG2 . 6857 3
89 . 1 1 13 13 ILE HG22 H 1 0.792 0.004 . 1 . . . . 13 ILE HG2 . 6857 3
90 . 1 1 13 13 ILE HG23 H 1 0.792 0.004 . 1 . . . . 13 ILE HG2 . 6857 3
91 . 1 1 13 13 ILE HD11 H 1 0.64 0.005 . 1 . . . . 13 ILE HD1 . 6857 3
92 . 1 1 13 13 ILE HD12 H 1 0.64 0.005 . 1 . . . . 13 ILE HD1 . 6857 3
93 . 1 1 13 13 ILE HD13 H 1 0.64 0.005 . 1 . . . . 13 ILE HD1 . 6857 3
94 . 1 1 14 14 VAL H H 1 7.335 0.004 . 1 . . . . 14 VAL H . 6857 3
95 . 1 1 14 14 VAL HA H 1 4.135 0.002 . 1 . . . . 14 VAL HA . 6857 3
96 . 1 1 14 14 VAL HB H 1 2.17 0.014 . 1 . . . . 14 VAL HB . 6857 3
97 . 1 1 14 14 VAL HG11 H 1 0.896 0.007 . 2 . . . . 14 VAL HG1 . 6857 3
98 . 1 1 14 14 VAL HG12 H 1 0.896 0.007 . 2 . . . . 14 VAL HG1 . 6857 3
99 . 1 1 14 14 VAL HG13 H 1 0.896 0.007 . 2 . . . . 14 VAL HG1 . 6857 3
100 . 1 1 14 14 VAL HG21 H 1 0.896 0.007 . 2 . . . . 14 VAL HG2 . 6857 3
101 . 1 1 14 14 VAL HG22 H 1 0.896 0.007 . 2 . . . . 14 VAL HG2 . 6857 3
102 . 1 1 14 14 VAL HG23 H 1 0.896 0.007 . 2 . . . . 14 VAL HG2 . 6857 3
103 . 1 1 15 15 THR H H 1 7.694 0.002 . 1 . . . . 15 THR H . 6857 3
104 . 1 1 15 15 THR HA H 1 4.511 0.004 . 1 . . . . 15 THR HA . 6857 3
105 . 1 1 15 15 THR HB H 1 4.147 0.008 . 1 . . . . 15 THR HB . 6857 3
106 . 1 1 15 15 THR HG21 H 1 1.221 0.003 . 1 . . . . 15 THR HG2 . 6857 3
107 . 1 1 15 15 THR HG22 H 1 1.221 0.003 . 1 . . . . 15 THR HG2 . 6857 3
108 . 1 1 15 15 THR HG23 H 1 1.221 0.003 . 1 . . . . 15 THR HG2 . 6857 3
109 . 1 1 16 16 PRO HA H 1 4.458 0.004 . 1 . . . . 16 PRO HA . 6857 3
110 . 1 1 16 16 PRO HB2 H 1 1.919 0.009 . 1 . . . . 16 PRO HB2 . 6857 3
111 . 1 1 16 16 PRO HB3 H 1 2.307 0.003 . 1 . . . . 16 PRO HB3 . 6857 3
112 . 1 1 16 16 PRO HG2 H 1 1.957 0.013 . 1 . . . . 16 PRO HG2 . 6857 3
113 . 1 1 16 16 PRO HG3 H 1 2.029 0.004 . 1 . . . . 16 PRO HG3 . 6857 3
114 . 1 1 16 16 PRO HD2 H 1 3.635 0.009 . 1 . . . . 16 PRO HD2 . 6857 3
115 . 1 1 16 16 PRO HD3 H 1 3.774 0.006 . 1 . . . . 16 PRO HD3 . 6857 3
116 . 1 1 17 17 ARG H H 1 8.367 0.005 . 1 . . . . 17 ARG H . 6857 3
117 . 1 1 17 17 ARG HA H 1 4.401 0.01 . 1 . . . . 17 ARG HA . 6857 3
118 . 1 1 17 17 ARG HB2 H 1 1.788 0.018 . 1 . . . . 17 ARG HB2 . 6857 3
119 . 1 1 17 17 ARG HB3 H 1 1.92 0.007 . 1 . . . . 17 ARG HB3 . 6857 3
120 . 1 1 17 17 ARG HG2 H 1 1.683 0.014 . 1 . . . . 17 ARG HG2 . 6857 3
121 . 1 1 17 17 ARG HG3 H 1 1.683 0.014 . 1 . . . . 17 ARG HG3 . 6857 3
122 . 1 1 17 17 ARG HD2 H 1 3.215 0.004 . 1 . . . . 17 ARG HD2 . 6857 3
123 . 1 1 17 17 ARG HD3 H 1 3.215 0.004 . 1 . . . . 17 ARG HD3 . 6857 3
124 . 1 1 17 17 ARG HE H 1 7.119 0.001 . 1 . . . . 17 ARG HE . 6857 3
125 . 1 1 18 18 THR H H 1 7.663 0.003 . 1 . . . . 18 THR H . 6857 3
126 . 1 1 18 18 THR HA H 1 4.138 0.006 . 1 . . . . 18 THR HA . 6857 3
127 . 1 1 18 18 THR HB H 1 4.229 0.003 . 1 . . . . 18 THR HB . 6857 3
128 . 1 1 18 18 THR HG21 H 1 1.144 0.003 . 1 . . . . 18 THR HG2 . 6857 3
129 . 1 1 18 18 THR HG22 H 1 1.144 0.003 . 1 . . . . 18 THR HG2 . 6857 3
130 . 1 1 18 18 THR HG23 H 1 1.144 0.003 . 1 . . . . 18 THR HG2 . 6857 3
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