###################################
# 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 30729
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 .
_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 TOCSY' . . . 30729 1
2 '2D 1H-1H NOESY' . . . 30729 1
3 '2D 1H-15N HSQC' . . . 30729 1
4 '2D 1H-13C HSQC' . . . 30729 1
5 '2D 1H-1H E.COSY' . . . 30729 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 3.916 0.011 . . . . . . A 1 GLY HA2 . 30729 1
2 . 1 . 1 1 1 GLY HA3 H 1 4.303 0.004 . . . . . . A 1 GLY HA3 . 30729 1
3 . 1 . 1 1 1 GLY CA C 13 45.216 0.004 . . . . . . A 1 GLY CA . 30729 1
4 . 1 . 1 1 1 GLY N N 15 108.082 0.000 . . . . . . A 1 GLY N . 30729 1
5 . 1 . 1 2 2 ARG H H 1 7.958 0.006 . . . . . . A 2 ARG H . 30729 1
6 . 1 . 1 2 2 ARG HA H 1 4.473 0.003 . . . . . . A 2 ARG HA . 30729 1
7 . 1 . 1 2 2 ARG HB2 H 1 1.998 0.002 . . . . . . A 2 ARG HB2 . 30729 1
8 . 1 . 1 2 2 ARG HB3 H 1 1.882 0.002 . . . . . . A 2 ARG HB3 . 30729 1
9 . 1 . 1 2 2 ARG HG2 H 1 1.645 0.013 . . . . . . A 2 ARG HG2 . 30729 1
10 . 1 . 1 2 2 ARG HG3 H 1 1.645 0.013 . . . . . . A 2 ARG HG3 . 30729 1
11 . 1 . 1 2 2 ARG HD2 H 1 3.165 0.017 . . . . . . A 2 ARG HD2 . 30729 1
12 . 1 . 1 2 2 ARG HD3 H 1 3.165 0.017 . . . . . . A 2 ARG HD3 . 30729 1
13 . 1 . 1 2 2 ARG HE H 1 7.570 0.011 . . . . . . A 2 ARG HE . 30729 1
14 . 1 . 1 2 2 ARG CA C 13 56.355 0.000 . . . . . . A 2 ARG CA . 30729 1
15 . 1 . 1 2 2 ARG CB C 13 30.861 0.000 . . . . . . A 2 ARG CB . 30729 1
16 . 1 . 1 2 2 ARG CG C 13 27.431 0.000 . . . . . . A 2 ARG CG . 30729 1
17 . 1 . 1 2 2 ARG CD C 13 43.512 0.000 . . . . . . A 2 ARG CD . 30729 1
18 . 1 . 1 2 2 ARG NE N 15 125.183 0.000 . . . . . . A 2 ARG NE . 30729 1
19 . 1 . 1 3 3 RVJ H1 H 1 8.827 0.002 . . . . . . A 3 RVJ H1 . 30729 1
20 . 1 . 1 3 3 RVJ N N 15 117.395 0.000 . . . . . . A 3 RVJ N . 30729 1
21 . 1 . 1 3 3 RVJ CA C 13 56.371 0.000 . . . . . . A 3 RVJ CA . 30729 1
22 . 1 . 1 3 3 RVJ CB C 13 51.020 0.000 . . . . . . A 3 RVJ CB . 30729 1
23 . 1 . 1 3 3 RVJ HA H 1 5.422 0.002 . . . . . . A 3 RVJ HA . 30729 1
24 . 1 . 1 3 3 RVJ HB2 H 1 4.679 0.000 . . . . . . A 3 RVJ HB2 . 30729 1
25 . 1 . 1 3 3 RVJ HB3 H 1 4.679 0.000 . . . . . . A 3 RVJ HB3 . 30729 1
26 . 1 . 1 4 4 THR H H 1 8.434 0.001 . . . . . . A 4 THR H . 30729 1
27 . 1 . 1 4 4 THR HA H 1 4.477 0.003 . . . . . . A 4 THR HA . 30729 1
28 . 1 . 1 4 4 THR HB H 1 4.025 0.005 . . . . . . A 4 THR HB . 30729 1
29 . 1 . 1 4 4 THR HG21 H 1 1.214 0.002 . . . . . . A 4 THR HG21 . 30729 1
30 . 1 . 1 4 4 THR HG22 H 1 1.214 0.002 . . . . . . A 4 THR HG22 . 30729 1
31 . 1 . 1 4 4 THR HG23 H 1 1.214 0.002 . . . . . . A 4 THR HG23 . 30729 1
32 . 1 . 1 4 4 THR CA C 13 61.474 0.000 . . . . . . A 4 THR CA . 30729 1
33 . 1 . 1 4 4 THR CB C 13 70.870 0.000 . . . . . . A 4 THR CB . 30729 1
34 . 1 . 1 4 4 THR CG2 C 13 21.643 0.000 . . . . . . A 4 THR CG2 . 30729 1
35 . 1 . 1 5 5 LYS H H 1 8.749 0.001 . . . . . . A 5 LYS H . 30729 1
36 . 1 . 1 5 5 LYS HA H 1 4.430 0.006 . . . . . . A 5 LYS HA . 30729 1
37 . 1 . 1 5 5 LYS HB2 H 1 2.000 0.002 . . . . . . A 5 LYS HB2 . 30729 1
38 . 1 . 1 5 5 LYS HB3 H 1 1.774 0.008 . . . . . . A 5 LYS HB3 . 30729 1
39 . 1 . 1 5 5 LYS HG2 H 1 1.594 0.002 . . . . . . A 5 LYS HG2 . 30729 1
40 . 1 . 1 5 5 LYS HG3 H 1 1.522 0.001 . . . . . . A 5 LYS HG3 . 30729 1
41 . 1 . 1 5 5 LYS HD2 H 1 1.771 0.003 . . . . . . A 5 LYS HD2 . 30729 1
42 . 1 . 1 5 5 LYS HD3 H 1 1.771 0.003 . . . . . . A 5 LYS HD3 . 30729 1
43 . 1 . 1 5 5 LYS HE2 H 1 3.050 0.001 . . . . . . A 5 LYS HE2 . 30729 1
44 . 1 . 1 5 5 LYS HE3 H 1 3.050 0.001 . . . . . . A 5 LYS HE3 . 30729 1
45 . 1 . 1 5 5 LYS HZ1 H 1 7.511 0.000 . . . . . . A 5 LYS HZ1 . 30729 1
46 . 1 . 1 5 5 LYS HZ2 H 1 7.511 0.000 . . . . . . A 5 LYS HZ2 . 30729 1
47 . 1 . 1 5 5 LYS HZ3 H 1 7.511 0.000 . . . . . . A 5 LYS HZ3 . 30729 1
48 . 1 . 1 5 5 LYS CA C 13 55.746 0.000 . . . . . . A 5 LYS CA . 30729 1
49 . 1 . 1 5 5 LYS CB C 13 30.227 0.036 . . . . . . A 5 LYS CB . 30729 1
50 . 1 . 1 5 5 LYS CG C 13 24.958 0.008 . . . . . . A 5 LYS CG . 30729 1
51 . 1 . 1 5 5 LYS CD C 13 29.128 0.000 . . . . . . A 5 LYS CD . 30729 1
52 . 1 . 1 5 5 LYS CE C 13 42.433 0.000 . . . . . . A 5 LYS CE . 30729 1
53 . 1 . 1 5 5 LYS N N 15 126.151 0.000 . . . . . . A 5 LYS N . 30729 1
54 . 1 . 1 6 6 SER H H 1 7.503 0.004 . . . . . . A 6 SER H . 30729 1
55 . 1 . 1 6 6 SER HA H 1 4.390 0.005 . . . . . . A 6 SER HA . 30729 1
56 . 1 . 1 6 6 SER HB2 H 1 3.933 0.004 . . . . . . A 6 SER HB2 . 30729 1
57 . 1 . 1 6 6 SER HB3 H 1 3.679 0.003 . . . . . . A 6 SER HB3 . 30729 1
58 . 1 . 1 6 6 SER CA C 13 57.097 0.000 . . . . . . A 6 SER CA . 30729 1
59 . 1 . 1 6 6 SER CB C 13 64.647 0.004 . . . . . . A 6 SER CB . 30729 1
60 . 1 . 1 6 6 SER N N 15 114.318 0.000 . . . . . . A 6 SER N . 30729 1
61 . 1 . 1 7 7 ILE H H 1 8.183 0.004 . . . . . . A 7 ILE H . 30729 1
62 . 1 . 1 7 7 ILE HA H 1 4.308 0.003 . . . . . . A 7 ILE HA . 30729 1
63 . 1 . 1 7 7 ILE HB H 1 1.805 0.004 . . . . . . A 7 ILE HB . 30729 1
64 . 1 . 1 7 7 ILE HG12 H 1 1.457 0.003 . . . . . . A 7 ILE HG12 . 30729 1
65 . 1 . 1 7 7 ILE HG13 H 1 1.062 0.003 . . . . . . A 7 ILE HG13 . 30729 1
66 . 1 . 1 7 7 ILE HG21 H 1 0.831 0.006 . . . . . . A 7 ILE HG21 . 30729 1
67 . 1 . 1 7 7 ILE HG22 H 1 0.831 0.006 . . . . . . A 7 ILE HG22 . 30729 1
68 . 1 . 1 7 7 ILE HG23 H 1 0.831 0.006 . . . . . . A 7 ILE HG23 . 30729 1
69 . 1 . 1 7 7 ILE HD11 H 1 0.831 0.006 . . . . . . A 7 ILE HD11 . 30729 1
70 . 1 . 1 7 7 ILE HD12 H 1 0.831 0.006 . . . . . . A 7 ILE HD12 . 30729 1
71 . 1 . 1 7 7 ILE HD13 H 1 0.831 0.006 . . . . . . A 7 ILE HD13 . 30729 1
72 . 1 . 1 7 7 ILE CA C 13 58.247 0.000 . . . . . . A 7 ILE CA . 30729 1
73 . 1 . 1 7 7 ILE CB C 13 39.203 0.000 . . . . . . A 7 ILE CB . 30729 1
74 . 1 . 1 7 7 ILE CG1 C 13 27.138 0.017 . . . . . . A 7 ILE CG1 . 30729 1
75 . 1 . 1 7 7 ILE CG2 C 13 17.157 0.000 . . . . . . A 7 ILE CG2 . 30729 1
76 . 1 . 1 7 7 ILE CD1 C 13 12.871 0.000 . . . . . . A 7 ILE CD1 . 30729 1
77 . 1 . 1 7 7 ILE N N 15 118.610 0.000 . . . . . . A 7 ILE N . 30729 1
78 . 1 . 1 8 8 PRO HA H 1 5.096 0.003 . . . . . . A 8 PRO HA . 30729 1
79 . 1 . 1 8 8 PRO HB2 H 1 2.409 0.002 . . . . . . A 8 PRO HB2 . 30729 1
80 . 1 . 1 8 8 PRO HB3 H 1 2.053 0.005 . . . . . . A 8 PRO HB3 . 30729 1
81 . 1 . 1 8 8 PRO HG2 H 1 1.942 0.003 . . . . . . A 8 PRO HG2 . 30729 1
82 . 1 . 1 8 8 PRO HG3 H 1 1.829 0.007 . . . . . . A 8 PRO HG3 . 30729 1
83 . 1 . 1 8 8 PRO HD2 H 1 3.608 0.002 . . . . . . A 8 PRO HD2 . 30729 1
84 . 1 . 1 8 8 PRO HD3 H 1 3.500 0.003 . . . . . . A 8 PRO HD3 . 30729 1
85 . 1 . 1 8 8 PRO CA C 13 62.354 0.000 . . . . . . A 8 PRO CA . 30729 1
86 . 1 . 1 8 8 PRO CB C 13 32.998 0.062 . . . . . . A 8 PRO CB . 30729 1
87 . 1 . 1 8 8 PRO CG C 13 24.721 0.010 . . . . . . A 8 PRO CG . 30729 1
88 . 1 . 1 8 8 PRO CD C 13 50.150 0.005 . . . . . . A 8 PRO CD . 30729 1
89 . 1 . 1 9 9 PRO HA H 1 4.332 0.006 . . . . . . A 9 PRO HA . 30729 1
90 . 1 . 1 9 9 PRO HB2 H 1 2.410 0.002 . . . . . . A 9 PRO HB2 . 30729 1
91 . 1 . 1 9 9 PRO HB3 H 1 2.127 0.015 . . . . . . A 9 PRO HB3 . 30729 1
92 . 1 . 1 9 9 PRO HG2 H 1 2.140 0.011 . . . . . . A 9 PRO HG2 . 30729 1
93 . 1 . 1 9 9 PRO HG3 H 1 2.148 0.006 . . . . . . A 9 PRO HG3 . 30729 1
94 . 1 . 1 9 9 PRO HD2 H 1 3.784 0.001 . . . . . . A 9 PRO HD2 . 30729 1
95 . 1 . 1 9 9 PRO HD3 H 1 3.707 0.002 . . . . . . A 9 PRO HD3 . 30729 1
96 . 1 . 1 9 9 PRO CA C 13 63.686 0.000 . . . . . . A 9 PRO CA . 30729 1
97 . 1 . 1 9 9 PRO CB C 13 31.902 0.000 . . . . . . A 9 PRO CB . 30729 1
98 . 1 . 1 9 9 PRO CG C 13 27.541 0.000 . . . . . . A 9 PRO CG . 30729 1
99 . 1 . 1 9 9 PRO CD C 13 50.755 0.014 . . . . . . A 9 PRO CD . 30729 1
100 . 1 . 1 10 10 ILE H H 1 7.349 0.004 . . . . . . A 10 ILE H . 30729 1
101 . 1 . 1 10 10 ILE HA H 1 4.220 0.005 . . . . . . A 10 ILE HA . 30729 1
102 . 1 . 1 10 10 ILE HB H 1 1.533 0.004 . . . . . . A 10 ILE HB . 30729 1
103 . 1 . 1 10 10 ILE HG12 H 1 1.236 0.008 . . . . . . A 10 ILE HG12 . 30729 1
104 . 1 . 1 10 10 ILE HG13 H 1 0.864 0.006 . . . . . . A 10 ILE HG13 . 30729 1
105 . 1 . 1 10 10 ILE HG21 H 1 0.574 0.003 . . . . . . A 10 ILE HG21 . 30729 1
106 . 1 . 1 10 10 ILE HG22 H 1 0.574 0.003 . . . . . . A 10 ILE HG22 . 30729 1
107 . 1 . 1 10 10 ILE HG23 H 1 0.574 0.003 . . . . . . A 10 ILE HG23 . 30729 1
108 . 1 . 1 10 10 ILE HD11 H 1 0.740 0.004 . . . . . . A 10 ILE HD11 . 30729 1
109 . 1 . 1 10 10 ILE HD12 H 1 0.740 0.004 . . . . . . A 10 ILE HD12 . 30729 1
110 . 1 . 1 10 10 ILE HD13 H 1 0.740 0.004 . . . . . . A 10 ILE HD13 . 30729 1
111 . 1 . 1 10 10 ILE CA C 13 59.876 0.000 . . . . . . A 10 ILE CA . 30729 1
112 . 1 . 1 10 10 ILE CB C 13 40.174 0.000 . . . . . . A 10 ILE CB . 30729 1
113 . 1 . 1 10 10 ILE CG1 C 13 26.987 0.011 . . . . . . A 10 ILE CG1 . 30729 1
114 . 1 . 1 10 10 ILE CG2 C 13 17.225 0.000 . . . . . . A 10 ILE CG2 . 30729 1
115 . 1 . 1 10 10 ILE CD1 C 13 12.745 0.000 . . . . . . A 10 ILE CD1 . 30729 1
116 . 1 . 1 10 10 ILE N N 15 121.164 0.000 . . . . . . A 10 ILE N . 30729 1
117 . 1 . 1 11 11 2AG H H 1 8.582 0.002 . . . . . . A 11 2AG H . 30729 1
118 . 1 . 1 11 11 2AG H1A H 1 7.432 0.001 . . . . . . A 11 2AG H1A . 30729 1
119 . 1 . 1 11 11 2AG N N 15 124.702 0.000 . . . . . . A 11 2AG N . 30729 1
120 . 1 . 1 11 11 2AG CA C 13 53.711 0.000 . . . . . . A 11 2AG CA . 30729 1
121 . 1 . 1 11 11 2AG CB C 13 29.564 0.004 . . . . . . A 11 2AG CB . 30729 1
122 . 1 . 1 11 11 2AG HA H 1 5.222 0.003 . . . . . . A 11 2AG HA . 30729 1
123 . 1 . 1 11 11 2AG HB2 H 1 3.356 0.012 . . . . . . A 11 2AG HB2 . 30729 1
124 . 1 . 1 11 11 2AG HB3 H 1 2.960 0.002 . . . . . . A 11 2AG HB3 . 30729 1
125 . 1 . 1 12 12 PHE H H 1 8.826 0.008 . . . . . . A 12 PHE H . 30729 1
126 . 1 . 1 12 12 PHE HA H 1 5.035 0.004 . . . . . . A 12 PHE HA . 30729 1
127 . 1 . 1 12 12 PHE HB2 H 1 3.351 0.010 . . . . . . A 12 PHE HB2 . 30729 1
128 . 1 . 1 12 12 PHE HB3 H 1 2.928 0.010 . . . . . . A 12 PHE HB3 . 30729 1
129 . 1 . 1 12 12 PHE HD1 H 1 7.253 0.003 . . . . . . A 12 PHE HD1 . 30729 1
130 . 1 . 1 12 12 PHE HD2 H 1 7.253 0.003 . . . . . . A 12 PHE HD2 . 30729 1
131 . 1 . 1 12 12 PHE CA C 13 56.325 0.000 . . . . . . A 12 PHE CA . 30729 1
132 . 1 . 1 12 12 PHE CB C 13 40.618 0.026 . . . . . . A 12 PHE CB . 30729 1
133 . 1 . 1 13 13 PRO HA H 1 4.450 0.003 . . . . . . A 13 PRO HA . 30729 1
134 . 1 . 1 13 13 PRO HB2 H 1 2.418 0.001 . . . . . . A 13 PRO HB2 . 30729 1
135 . 1 . 1 13 13 PRO HB3 H 1 2.048 0.004 . . . . . . A 13 PRO HB3 . 30729 1
136 . 1 . 1 13 13 PRO HG2 H 1 2.185 0.001 . . . . . . A 13 PRO HG2 . 30729 1
137 . 1 . 1 13 13 PRO HG3 H 1 2.108 0.002 . . . . . . A 13 PRO HG3 . 30729 1
138 . 1 . 1 13 13 PRO HD2 H 1 4.039 0.004 . . . . . . A 13 PRO HD2 . 30729 1
139 . 1 . 1 13 13 PRO HD3 H 1 4.037 0.006 . . . . . . A 13 PRO HD3 . 30729 1
140 . 1 . 1 13 13 PRO CA C 13 64.780 0.000 . . . . . . A 13 PRO CA . 30729 1
141 . 1 . 1 13 13 PRO CB C 13 33.168 0.000 . . . . . . A 13 PRO CB . 30729 1
142 . 1 . 1 13 13 PRO CG C 13 27.658 0.000 . . . . . . A 13 PRO CG . 30729 1
143 . 1 . 1 13 13 PRO CD C 13 51.288 0.032 . . . . . . A 13 PRO CD . 30729 1
144 . 1 . 1 14 14 ASP H H 1 7.975 0.002 . . . . . . A 14 ASP H . 30729 1
145 . 1 . 1 14 14 ASP HA H 1 4.529 0.002 . . . . . . A 14 ASP HA . 30729 1
146 . 1 . 1 14 14 ASP HB2 H 1 3.102 0.014 . . . . . . A 14 ASP HB2 . 30729 1
147 . 1 . 1 14 14 ASP HB3 H 1 2.831 0.015 . . . . . . A 14 ASP HB3 . 30729 1
148 . 1 . 1 14 14 ASP CA C 13 53.648 0.000 . . . . . . A 14 ASP CA . 30729 1
149 . 1 . 1 14 14 ASP CB C 13 38.289 0.001 . . . . . . A 14 ASP CB . 30729 1
150 . 1 . 1 14 14 ASP N N 15 114.974 0.000 . . . . . . A 14 ASP N . 30729 1
stop_
save_