###################################
# 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 19697
_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 aliphatic' . . . 19697 1
2 '2D 1H-1H NOESY' . . . 19697 1
3 '2D 1H-1H TOCSY' . . . 19697 1
4 '2D 1H-1H NOESY' . . . 19697 1
5 '2D 1H-1H TOCSY' . . . 19697 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 $Analysis . . 19697 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 THR HA H 1 4.073 0.006 . 1 . . . A 1 THR HA . 19697 1
2 . 1 1 1 1 THR HB H 1 3.626 0.006 . 1 . . . A 1 THR HB . 19697 1
3 . 1 1 1 1 THR HG21 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1
4 . 1 1 1 1 THR HG22 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1
5 . 1 1 1 1 THR HG23 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1
6 . 1 1 1 1 THR CA C 13 70.180 0.000 . 1 . . . A 1 THR CA . 19697 1
7 . 1 1 1 1 THR CB C 13 65.056 0.000 . 1 . . . A 1 THR CB . 19697 1
8 . 1 1 1 1 THR CG2 C 13 21.401 0.000 . 1 . . . A 1 THR CG2 . 19697 1
9 . 1 1 2 2 ARG H H 1 7.138 0.004 . 1 . . . A 2 ARG H . 19697 1
10 . 1 1 2 2 ARG HA H 1 4.442 0.006 . 1 . . . A 2 ARG HA . 19697 1
11 . 1 1 2 2 ARG HB2 H 1 1.671 0.000 . 2 . . . A 2 ARG HB2 . 19697 1
12 . 1 1 2 2 ARG HB3 H 1 1.855 0.013 . 2 . . . A 2 ARG HB3 . 19697 1
13 . 1 1 2 2 ARG HG2 H 1 1.594 0.010 . 2 . . . A 2 ARG HG2 . 19697 1
14 . 1 1 2 2 ARG HG3 H 1 1.672 0.010 . 2 . . . A 2 ARG HG3 . 19697 1
15 . 1 1 2 2 ARG HD3 H 1 3.195 0.006 . 1 . . . A 2 ARG HD3 . 19697 1
16 . 1 1 2 2 ARG CA C 13 55.494 0.000 . 1 . . . A 2 ARG CA . 19697 1
17 . 1 1 2 2 ARG CB C 13 31.602 0.008 . 1 . . . A 2 ARG CB . 19697 1
18 . 1 1 2 2 ARG CG C 13 26.811 0.036 . 1 . . . A 2 ARG CG . 19697 1
19 . 1 1 2 2 ARG CD C 13 43.421 0.000 . 1 . . . A 2 ARG CD . 19697 1
20 . 1 1 3 3 ILE H H 1 8.528 0.003 . 1 . . . A 3 ILE H . 19697 1
21 . 1 1 3 3 ILE HA H 1 3.940 0.019 . 1 . . . A 3 ILE HA . 19697 1
22 . 1 1 3 3 ILE HB H 1 1.884 0.008 . 1 . . . A 3 ILE HB . 19697 1
23 . 1 1 3 3 ILE HG12 H 1 1.318 0.009 . 2 . . . A 3 ILE HG12 . 19697 1
24 . 1 1 3 3 ILE HG13 H 1 1.086 0.008 . 2 . . . A 3 ILE HG13 . 19697 1
25 . 1 1 3 3 ILE HG21 H 1 0.715 0.014 . 1 . . . A 3 ILE HG21 . 19697 1
26 . 1 1 3 3 ILE HG22 H 1 0.715 0.014 . 1 . . . A 3 ILE HG22 . 19697 1
27 . 1 1 3 3 ILE HG23 H 1 0.715 0.014 . 1 . . . A 3 ILE HG23 . 19697 1
28 . 1 1 3 3 ILE HD11 H 1 0.773 0.011 . 1 . . . A 3 ILE HD11 . 19697 1
29 . 1 1 3 3 ILE HD12 H 1 0.773 0.011 . 1 . . . A 3 ILE HD12 . 19697 1
30 . 1 1 3 3 ILE HD13 H 1 0.773 0.011 . 1 . . . A 3 ILE HD13 . 19697 1
31 . 1 1 3 3 ILE CA C 13 62.620 0.000 . 1 . . . A 3 ILE CA . 19697 1
32 . 1 1 3 3 ILE CB C 13 37.664 0.000 . 1 . . . A 3 ILE CB . 19697 1
33 . 1 1 3 3 ILE CG1 C 13 27.114 0.006 . 1 . . . A 3 ILE CG1 . 19697 1
34 . 1 1 3 3 ILE CG2 C 13 13.108 0.000 . 1 . . . A 3 ILE CG2 . 19697 1
35 . 1 1 3 3 ILE CD1 C 13 17.402 0.000 . 1 . . . A 3 ILE CD1 . 19697 1
36 . 1 1 4 4 CYS H H 1 7.479 0.005 . 1 . . . A 4 CYS H . 19697 1
37 . 1 1 4 4 CYS HA H 1 4.873 0.008 . 1 . . . A 4 CYS HA . 19697 1
38 . 1 1 4 4 CYS HB2 H 1 3.752 0.010 . 2 . . . A 4 CYS HB2 . 19697 1
39 . 1 1 4 4 CYS HB3 H 1 2.747 0.007 . 2 . . . A 4 CYS HB3 . 19697 1
40 . 1 1 4 4 CYS CA C 13 53.889 0.000 . 1 . . . A 4 CYS CA . 19697 1
41 . 1 1 4 4 CYS CB C 13 39.656 0.007 . 1 . . . A 4 CYS CB . 19697 1
42 . 1 1 5 5 CYS H H 1 8.911 0.005 . 1 . . . A 5 CYS H . 19697 1
43 . 1 1 5 5 CYS HA H 1 5.448 0.007 . 1 . . . A 5 CYS HA . 19697 1
44 . 1 1 5 5 CYS HB2 H 1 2.579 0.014 . 2 . . . A 5 CYS HB2 . 19697 1
45 . 1 1 5 5 CYS HB3 H 1 4.297 0.009 . 2 . . . A 5 CYS HB3 . 19697 1
46 . 1 1 5 5 CYS CA C 13 55.112 0.000 . 1 . . . A 5 CYS CA . 19697 1
47 . 1 1 5 5 CYS CB C 13 48.601 0.005 . 1 . . . A 5 CYS CB . 19697 1
48 . 1 1 6 6 GLY H H 1 8.775 0.004 . 1 . . . A 6 GLY H . 19697 1
49 . 1 1 6 6 GLY HA2 H 1 4.501 0.013 . 2 . . . A 6 GLY HA2 . 19697 1
50 . 1 1 6 6 GLY HA3 H 1 4.097 0.014 . 2 . . . A 6 GLY HA3 . 19697 1
51 . 1 1 6 6 GLY CA C 13 44.988 0.057 . 1 . . . A 6 GLY CA . 19697 1
52 . 1 1 7 7 CYS H H 1 8.549 0.005 . 1 . . . A 7 CYS H . 19697 1
53 . 1 1 7 7 CYS HA H 1 5.886 0.008 . 1 . . . A 7 CYS HA . 19697 1
54 . 1 1 7 7 CYS HB2 H 1 2.692 0.010 . 2 . . . A 7 CYS HB2 . 19697 1
55 . 1 1 7 7 CYS HB3 H 1 3.040 0.008 . 2 . . . A 7 CYS HB3 . 19697 1
56 . 1 1 7 7 CYS CA C 13 55.230 0.000 . 1 . . . A 7 CYS CA . 19697 1
57 . 1 1 7 7 CYS CB C 13 49.511 0.028 . 1 . . . A 7 CYS CB . 19697 1
58 . 1 1 8 8 TYR H H 1 8.822 0.004 . 1 . . . A 8 TYR H . 19697 1
59 . 1 1 8 8 TYR HA H 1 4.969 0.001 . 1 . . . A 8 TYR HA . 19697 1
60 . 1 1 8 8 TYR HB3 H 1 3.039 0.008 . 1 . . . A 8 TYR HB3 . 19697 1
61 . 1 1 8 8 TYR HD1 H 1 7.014 0.009 . 3 . . . A 8 TYR HD1 . 19697 1
62 . 1 1 8 8 TYR HD2 H 1 7.014 0.009 . 3 . . . A 8 TYR HD2 . 19697 1
63 . 1 1 8 8 TYR HE1 H 1 6.738 0.009 . 3 . . . A 8 TYR HE1 . 19697 1
64 . 1 1 8 8 TYR HE2 H 1 6.738 0.009 . 3 . . . A 8 TYR HE2 . 19697 1
65 . 1 1 8 8 TYR CB C 13 41.282 0.000 . 1 . . . A 8 TYR CB . 19697 1
66 . 1 1 9 9 TRP H H 1 8.925 0.007 . 1 . . . A 9 TRP H . 19697 1
67 . 1 1 9 9 TRP HA H 1 5.200 0.008 . 1 . . . A 9 TRP HA . 19697 1
68 . 1 1 9 9 TRP HB2 H 1 3.248 0.004 . 2 . . . A 9 TRP HB2 . 19697 1
69 . 1 1 9 9 TRP HB3 H 1 3.330 0.016 . 2 . . . A 9 TRP HB3 . 19697 1
70 . 1 1 9 9 TRP HD1 H 1 7.220 0.005 . 1 . . . A 9 TRP HD1 . 19697 1
71 . 1 1 9 9 TRP HE1 H 1 10.264 0.007 . 1 . . . A 9 TRP HE1 . 19697 1
72 . 1 1 9 9 TRP HE3 H 1 7.687 0.025 . 1 . . . A 9 TRP HE3 . 19697 1
73 . 1 1 9 9 TRP HZ2 H 1 7.269 0.005 . 1 . . . A 9 TRP HZ2 . 19697 1
74 . 1 1 9 9 TRP HZ3 H 1 6.961 0.007 . 1 . . . A 9 TRP HZ3 . 19697 1
75 . 1 1 9 9 TRP HH2 H 1 7.045 0.007 . 1 . . . A 9 TRP HH2 . 19697 1
76 . 1 1 9 9 TRP CA C 13 54.381 0.000 . 1 . . . A 9 TRP CA . 19697 1
77 . 1 1 9 9 TRP CB C 13 30.503 0.068 . 1 . . . A 9 TRP CB . 19697 1
78 . 1 1 10 10 ASN H H 1 7.907 0.005 . 1 . . . A 10 ASN H . 19697 1
79 . 1 1 10 10 ASN HA H 1 5.213 0.005 . 1 . . . A 10 ASN HA . 19697 1
80 . 1 1 10 10 ASN HB2 H 1 2.894 0.013 . 2 . . . A 10 ASN HB2 . 19697 1
81 . 1 1 10 10 ASN HB3 H 1 2.463 0.012 . 2 . . . A 10 ASN HB3 . 19697 1
82 . 1 1 10 10 ASN CB C 13 39.186 0.088 . 1 . . . A 10 ASN CB . 19697 1
83 . 1 1 11 11 GLY H H 1 5.471 0.006 . 1 . . . A 11 GLY H . 19697 1
84 . 1 1 11 11 GLY HA2 H 1 3.509 0.007 . 2 . . . A 11 GLY HA2 . 19697 1
85 . 1 1 11 11 GLY HA3 H 1 4.514 0.010 . 2 . . . A 11 GLY HA3 . 19697 1
86 . 1 1 11 11 GLY CA C 13 45.105 0.002 . 1 . . . A 11 GLY CA . 19697 1
87 . 1 1 12 12 SER H H 1 7.867 0.004 . 1 . . . A 12 SER H . 19697 1
88 . 1 1 12 12 SER HA H 1 4.331 0.006 . 1 . . . A 12 SER HA . 19697 1
89 . 1 1 12 12 SER HB3 H 1 3.621 0.006 . 1 . . . A 12 SER HB3 . 19697 1
90 . 1 1 12 12 SER CA C 13 59.238 0.000 . 1 . . . A 12 SER CA . 19697 1
91 . 1 1 12 12 SER CB C 13 61.767 0.000 . 1 . . . A 12 SER CB . 19697 1
92 . 1 1 13 13 LYS H H 1 7.592 0.017 . 1 . . . A 13 LYS H . 19697 1
93 . 1 1 13 13 LYS HA H 1 4.342 0.006 . 1 . . . A 13 LYS HA . 19697 1
94 . 1 1 13 13 LYS HB2 H 1 1.707 0.007 . 2 . . . A 13 LYS HB2 . 19697 1
95 . 1 1 13 13 LYS HB3 H 1 1.566 0.012 . 2 . . . A 13 LYS HB3 . 19697 1
96 . 1 1 13 13 LYS HG2 H 1 1.175 0.000 . 2 . . . A 13 LYS HG2 . 19697 1
97 . 1 1 13 13 LYS HG3 H 1 0.896 0.008 . 2 . . . A 13 LYS HG3 . 19697 1
98 . 1 1 13 13 LYS HD3 H 1 1.181 0.008 . 1 . . . A 13 LYS HD3 . 19697 1
99 . 1 1 13 13 LYS HE3 H 1 2.863 0.005 . 1 . . . A 13 LYS HE3 . 19697 1
100 . 1 1 13 13 LYS CA C 13 55.276 0.000 . 1 . . . A 13 LYS CA . 19697 1
101 . 1 1 13 13 LYS CB C 13 34.883 0.071 . 1 . . . A 13 LYS CB . 19697 1
102 . 1 1 13 13 LYS CG C 13 22.887 0.004 . 1 . . . A 13 LYS CG . 19697 1
103 . 1 1 13 13 LYS CE C 13 41.565 0.000 . 1 . . . A 13 LYS CE . 19697 1
104 . 1 1 14 14 ASP H H 1 8.560 0.005 . 1 . . . A 14 ASP H . 19697 1
105 . 1 1 14 14 ASP HA H 1 5.198 0.013 . 1 . . . A 14 ASP HA . 19697 1
106 . 1 1 14 14 ASP HB2 H 1 2.401 0.008 . 2 . . . A 14 ASP HB2 . 19697 1
107 . 1 1 14 14 ASP HB3 H 1 2.545 0.006 . 2 . . . A 14 ASP HB3 . 19697 1
108 . 1 1 14 14 ASP CB C 13 41.668 0.041 . 1 . . . A 14 ASP CB . 19697 1
109 . 1 1 15 15 VAL H H 1 9.221 0.006 . 1 . . . A 15 VAL H . 19697 1
110 . 1 1 15 15 VAL HA H 1 4.056 0.009 . 1 . . . A 15 VAL HA . 19697 1
111 . 1 1 15 15 VAL HB H 1 1.443 0.014 . 1 . . . A 15 VAL HB . 19697 1
112 . 1 1 15 15 VAL HG11 H 1 0.856 0.009 . 2 . . . A 15 VAL HG11 . 19697 1
113 . 1 1 15 15 VAL HG12 H 1 0.856 0.009 . 2 . . . A 15 VAL HG12 . 19697 1
114 . 1 1 15 15 VAL HG13 H 1 0.856 0.009 . 2 . . . A 15 VAL HG13 . 19697 1
115 . 1 1 15 15 VAL HG21 H 1 0.682 0.012 . 2 . . . A 15 VAL HG21 . 19697 1
116 . 1 1 15 15 VAL HG22 H 1 0.682 0.012 . 2 . . . A 15 VAL HG22 . 19697 1
117 . 1 1 15 15 VAL HG23 H 1 0.682 0.012 . 2 . . . A 15 VAL HG23 . 19697 1
118 . 1 1 15 15 VAL CA C 13 61.862 0.000 . 1 . . . A 15 VAL CA . 19697 1
119 . 1 1 15 15 VAL CB C 13 32.589 0.000 . 1 . . . A 15 VAL CB . 19697 1
120 . 1 1 15 15 VAL CG1 C 13 21.065 0.000 . 2 . . . A 15 VAL CG1 . 19697 1
121 . 1 1 15 15 VAL CG2 C 13 21.079 0.000 . 2 . . . A 15 VAL CG2 . 19697 1
122 . 1 1 16 16 CYS H H 1 9.018 0.005 . 1 . . . A 16 CYS H . 19697 1
123 . 1 1 16 16 CYS HA H 1 5.731 0.008 . 1 . . . A 16 CYS HA . 19697 1
124 . 1 1 16 16 CYS HB3 H 1 2.968 0.007 . 1 . . . A 16 CYS HB3 . 19697 1
125 . 1 1 16 16 CYS CA C 13 55.222 0.000 . 1 . . . A 16 CYS CA . 19697 1
126 . 1 1 16 16 CYS CB C 13 47.318 0.000 . 1 . . . A 16 CYS CB . 19697 1
127 . 1 1 17 17 SER H H 1 8.890 0.005 . 1 . . . A 17 SER H . 19697 1
128 . 1 1 17 17 SER HA H 1 4.697 0.007 . 1 . . . A 17 SER HA . 19697 1
129 . 1 1 17 17 SER HB2 H 1 3.857 0.008 . 2 . . . A 17 SER HB2 . 19697 1
130 . 1 1 17 17 SER HB3 H 1 3.953 0.007 . 2 . . . A 17 SER HB3 . 19697 1
131 . 1 1 17 17 SER CA C 13 56.982 0.000 . 1 . . . A 17 SER CA . 19697 1
132 . 1 1 17 17 SER CB C 13 65.236 0.024 . 1 . . . A 17 SER CB . 19697 1
133 . 1 1 18 18 GLN H H 1 9.032 0.007 . 1 . . . A 18 GLN H . 19697 1
134 . 1 1 18 18 GLN HA H 1 5.615 0.010 . 1 . . . A 18 GLN HA . 19697 1
135 . 1 1 18 18 GLN HB2 H 1 2.401 0.000 . 2 . . . A 18 GLN HB2 . 19697 1
136 . 1 1 18 18 GLN HB3 H 1 1.960 0.006 . 2 . . . A 18 GLN HB3 . 19697 1
137 . 1 1 18 18 GLN HG2 H 1 2.395 0.008 . 2 . . . A 18 GLN HG2 . 19697 1
138 . 1 1 18 18 GLN HG3 H 1 2.314 0.007 . 2 . . . A 18 GLN HG3 . 19697 1
139 . 1 1 18 18 GLN CA C 13 55.183 0.000 . 1 . . . A 18 GLN CA . 19697 1
140 . 1 1 18 18 GLN CB C 13 29.848 0.033 . 1 . . . A 18 GLN CB . 19697 1
141 . 1 1 18 18 GLN CG C 13 33.793 0.004 . 1 . . . A 18 GLN CG . 19697 1
142 . 1 1 19 19 SER H H 1 8.519 0.006 . 1 . . . A 19 SER H . 19697 1
143 . 1 1 19 19 SER HA H 1 4.358 0.007 . 1 . . . A 19 SER HA . 19697 1
144 . 1 1 19 19 SER HB2 H 1 4.136 0.006 . 2 . . . A 19 SER HB2 . 19697 1
145 . 1 1 19 19 SER HB3 H 1 3.998 0.009 . 2 . . . A 19 SER HB3 . 19697 1
146 . 1 1 19 19 SER CA C 13 61.521 0.000 . 1 . . . A 19 SER CA . 19697 1
147 . 1 1 19 19 SER CB C 13 63.399 0.044 . 1 . . . A 19 SER CB . 19697 1
148 . 1 1 20 20 CYS H H 1 7.557 0.008 . 1 . . . A 20 CYS H . 19697 1
149 . 1 1 20 20 CYS HA H 1 4.521 0.010 . 1 . . . A 20 CYS HA . 19697 1
150 . 1 1 20 20 CYS HB2 H 1 2.859 0.011 . 2 . . . A 20 CYS HB2 . 19697 1
151 . 1 1 20 20 CYS HB3 H 1 3.339 0.007 . 2 . . . A 20 CYS HB3 . 19697 1
152 . 1 1 20 20 CYS CA C 13 55.452 0.000 . 1 . . . A 20 CYS CA . 19697 1
153 . 1 1 20 20 CYS CB C 13 39.659 0.031 . 1 . . . A 20 CYS CB . 19697 1
stop_
save_