###################################
# 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 30435
_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 .
_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 COSY' . . . 30435 1
2 '2D 1H-1H TOCSY' . . . 30435 1
3 '2D 1H-1H NOESY' . . . 30435 1
4 '2D 1H-15N HSQC' . . . 30435 1
5 '2D 1H-13C HSQC' . . . 30435 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.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 4 4 LEU H H 1 8.119 0.00 . . . . . . A 4 LEU H . 30435 1
2 . 1 1 4 4 LEU HA H 1 4.332 0.00 . . . . . . A 4 LEU HA . 30435 1
3 . 1 1 4 4 LEU HB2 H 1 1.681 0.01 . . . . . . A 4 LEU HB2 . 30435 1
4 . 1 1 4 4 LEU HD11 H 1 0.910 0.00 . . . . . . A 4 LEU HD11 . 30435 1
5 . 1 1 4 4 LEU HD12 H 1 0.910 0.00 . . . . . . A 4 LEU HD12 . 30435 1
6 . 1 1 4 4 LEU HD13 H 1 0.910 0.00 . . . . . . A 4 LEU HD13 . 30435 1
7 . 1 1 4 4 LEU HD21 H 1 0.825 0.00 . . . . . . A 4 LEU HD21 . 30435 1
8 . 1 1 4 4 LEU HD22 H 1 0.825 0.00 . . . . . . A 4 LEU HD22 . 30435 1
9 . 1 1 4 4 LEU HD23 H 1 0.825 0.00 . . . . . . A 4 LEU HD23 . 30435 1
10 . 1 1 4 4 LEU CA C 13 56.285 0.00 . . . . . . A 4 LEU CA . 30435 1
11 . 1 1 4 4 LEU CB C 13 42.318 0.00 . . . . . . A 4 LEU CB . 30435 1
12 . 1 1 4 4 LEU N N 15 121.482 0.00 . . . . . . A 4 LEU N . 30435 1
13 . 1 1 5 5 SER H H 1 8.043 0.00 . . . . . . A 5 SER H . 30435 1
14 . 1 1 5 5 SER HA H 1 4.323 0.01 . . . . . . A 5 SER HA . 30435 1
15 . 1 1 5 5 SER HB2 H 1 4.017 0.00 . . . . . . A 5 SER HB2 . 30435 1
16 . 1 1 5 5 SER HB3 H 1 4.019 0.00 . . . . . . A 5 SER HB3 . 30435 1
17 . 1 1 5 5 SER CA C 13 60.145 0.00 . . . . . . A 5 SER CA . 30435 1
18 . 1 1 5 5 SER CB C 13 63.539 0.00 . . . . . . A 5 SER CB . 30435 1
19 . 1 1 5 5 SER N N 15 114.826 0.00 . . . . . . A 5 SER N . 30435 1
20 . 1 1 6 6 LYS H H 1 8.145 0.01 . . . . . . A 6 LYS H . 30435 1
21 . 1 1 6 6 LYS HA H 1 4.038 0.00 . . . . . . A 6 LYS HA . 30435 1
22 . 1 1 6 6 LYS HB2 H 1 1.851 0.00 . . . . . . A 6 LYS HB2 . 30435 1
23 . 1 1 6 6 LYS HB3 H 1 1.688 0.00 . . . . . . A 6 LYS HB3 . 30435 1
24 . 1 1 6 6 LYS HG2 H 1 1.399 0.00 . . . . . . A 6 LYS HG2 . 30435 1
25 . 1 1 6 6 LYS HD2 H 1 1.646 0.00 . . . . . . A 6 LYS HD2 . 30435 1
26 . 1 1 6 6 LYS CA C 13 59.335 0.00 . . . . . . A 6 LYS CA . 30435 1
27 . 1 1 6 6 LYS CB C 13 32.461 0.00 . . . . . . A 6 LYS CB . 30435 1
28 . 1 1 6 6 LYS N N 15 122.822 0.00 . . . . . . A 6 LYS N . 30435 1
29 . 1 1 7 7 PHE H H 1 7.911 0.00 . . . . . . A 7 PHE H . 30435 1
30 . 1 1 7 7 PHE HA H 1 4.385 0.00 . . . . . . A 7 PHE HA . 30435 1
31 . 1 1 7 7 PHE HB2 H 1 3.128 0.00 . . . . . . A 7 PHE HB2 . 30435 1
32 . 1 1 7 7 PHE HB3 H 1 3.089 0.01 . . . . . . A 7 PHE HB3 . 30435 1
33 . 1 1 7 7 PHE HE2 H 1 7.054 0.00 . . . . . . A 7 PHE HE2 . 30435 1
34 . 1 1 7 7 PHE CA C 13 60.598 0.00 . . . . . . A 7 PHE CA . 30435 1
35 . 1 1 7 7 PHE CB C 13 39.100 0.00 . . . . . . A 7 PHE CB . 30435 1
36 . 1 1 7 7 PHE N N 15 118.346 0.00 . . . . . . A 7 PHE N . 30435 1
37 . 1 1 8 8 PHE H H 1 8.134 0.00 . . . . . . A 8 PHE H . 30435 1
38 . 1 1 8 8 PHE HA H 1 4.238 0.00 . . . . . . A 8 PHE HA . 30435 1
39 . 1 1 8 8 PHE HB2 H 1 3.157 0.00 . . . . . . A 8 PHE HB2 . 30435 1
40 . 1 1 8 8 PHE HD2 H 1 7.065 0.00 . . . . . . A 8 PHE HD2 . 30435 1
41 . 1 1 8 8 PHE HE2 H 1 7.136 0.01 . . . . . . A 8 PHE HE2 . 30435 1
42 . 1 1 8 8 PHE CA C 13 60.789 0.00 . . . . . . A 8 PHE CA . 30435 1
43 . 1 1 8 8 PHE CB C 13 39.230 0.00 . . . . . . A 8 PHE CB . 30435 1
44 . 1 1 8 8 PHE N N 15 118.824 0.00 . . . . . . A 8 PHE N . 30435 1
45 . 1 1 9 9 ARG H H 1 8.112 0.00 . . . . . . A 9 ARG H . 30435 1
46 . 1 1 9 9 ARG HA H 1 3.908 0.00 . . . . . . A 9 ARG HA . 30435 1
47 . 1 1 9 9 ARG HB2 H 1 1.951 0.00 . . . . . . A 9 ARG HB2 . 30435 1
48 . 1 1 9 9 ARG HG2 H 1 1.597 0.01 . . . . . . A 9 ARG HG2 . 30435 1
49 . 1 1 9 9 ARG HD2 H 1 3.209 0.00 . . . . . . A 9 ARG HD2 . 30435 1
50 . 1 1 9 9 ARG CA C 13 59.701 0.00 . . . . . . A 9 ARG CA . 30435 1
51 . 1 1 9 9 ARG CB C 13 30.180 0.00 . . . . . . A 9 ARG CB . 30435 1
52 . 1 1 9 9 ARG N N 15 118.851 0.00 . . . . . . A 9 ARG N . 30435 1
53 . 1 1 10 10 ASP H H 1 8.271 0.00 . . . . . . A 10 ASP H . 30435 1
54 . 1 1 10 10 ASP HA H 1 4.373 0.00 . . . . . . A 10 ASP HA . 30435 1
55 . 1 1 10 10 ASP HB2 H 1 2.680 0.00 . . . . . . A 10 ASP HB2 . 30435 1
56 . 1 1 10 10 ASP HB3 H 1 2.469 0.00 . . . . . . A 10 ASP HB3 . 30435 1
57 . 1 1 10 10 ASP CA C 13 56.912 0.00 . . . . . . A 10 ASP CA . 30435 1
58 . 1 1 10 10 ASP CB C 13 40.266 0.00 . . . . . . A 10 ASP CB . 30435 1
59 . 1 1 10 10 ASP N N 15 117.479 0.00 . . . . . . A 10 ASP N . 30435 1
60 . 1 1 11 11 PHE H H 1 8.001 0.00 . . . . . . A 11 PHE H . 30435 1
61 . 1 1 11 11 PHE HA H 1 4.245 0.00 . . . . . . A 11 PHE HA . 30435 1
62 . 1 1 11 11 PHE HB2 H 1 3.007 0.00 . . . . . . A 11 PHE HB2 . 30435 1
63 . 1 1 11 11 PHE HB3 H 1 2.807 0.01 . . . . . . A 11 PHE HB3 . 30435 1
64 . 1 1 11 11 PHE HD2 H 1 7.188 0.00 . . . . . . A 11 PHE HD2 . 30435 1
65 . 1 1 11 11 PHE HE2 H 1 7.261 0.00 . . . . . . A 11 PHE HE2 . 30435 1
66 . 1 1 11 11 PHE HZ H 1 7.225 0.00 . . . . . . A 11 PHE HZ . 30435 1
67 . 1 1 11 11 PHE CA C 13 60.466 0.00 . . . . . . A 11 PHE CA . 30435 1
68 . 1 1 11 11 PHE CB C 13 39.459 0.00 . . . . . . A 11 PHE CB . 30435 1
69 . 1 1 11 11 PHE N N 15 119.245 0.00 . . . . . . A 11 PHE N . 30435 1
70 . 1 1 12 12 ILE H H 1 7.899 0.01 . . . . . . A 12 ILE H . 30435 1
71 . 1 1 12 12 ILE HA H 1 3.701 0.00 . . . . . . A 12 ILE HA . 30435 1
72 . 1 1 12 12 ILE HB H 1 1.907 0.00 . . . . . . A 12 ILE HB . 30435 1
73 . 1 1 12 12 ILE HG12 H 1 1.441 0.00 . . . . . . A 12 ILE HG12 . 30435 1
74 . 1 1 12 12 ILE HG13 H 1 1.154 0.01 . . . . . . A 12 ILE HG13 . 30435 1
75 . 1 1 12 12 ILE HG21 H 1 0.806 0.00 . . . . . . A 12 ILE HG21 . 30435 1
76 . 1 1 12 12 ILE HG22 H 1 0.806 0.00 . . . . . . A 12 ILE HG22 . 30435 1
77 . 1 1 12 12 ILE HG23 H 1 0.806 0.00 . . . . . . A 12 ILE HG23 . 30435 1
78 . 1 1 12 12 ILE HD11 H 1 0.758 0.00 . . . . . . A 12 ILE HD11 . 30435 1
79 . 1 1 12 12 ILE HD12 H 1 0.758 0.00 . . . . . . A 12 ILE HD12 . 30435 1
80 . 1 1 12 12 ILE HD13 H 1 0.758 0.00 . . . . . . A 12 ILE HD13 . 30435 1
81 . 1 1 12 12 ILE CA C 13 63.312 0.00 . . . . . . A 12 ILE CA . 30435 1
82 . 1 1 12 12 ILE CB C 13 37.429 0.00 . . . . . . A 12 ILE CB . 30435 1
83 . 1 1 12 12 ILE N N 15 118.993 0.00 . . . . . . A 12 ILE N . 30435 1
84 . 1 1 13 13 LEU H H 1 8.044 0.00 . . . . . . A 13 LEU H . 30435 1
85 . 1 1 13 13 LEU HA H 1 4.100 0.01 . . . . . . A 13 LEU HA . 30435 1
86 . 1 1 13 13 LEU HB2 H 1 1.816 0.00 . . . . . . A 13 LEU HB2 . 30435 1
87 . 1 1 13 13 LEU HB3 H 1 1.702 0.00 . . . . . . A 13 LEU HB3 . 30435 1
88 . 1 1 13 13 LEU HG H 1 1.549 0.01 . . . . . . A 13 LEU HG . 30435 1
89 . 1 1 13 13 LEU HD11 H 1 0.910 0.00 . . . . . . A 13 LEU HD11 . 30435 1
90 . 1 1 13 13 LEU HD12 H 1 0.910 0.00 . . . . . . A 13 LEU HD12 . 30435 1
91 . 1 1 13 13 LEU HD13 H 1 0.910 0.00 . . . . . . A 13 LEU HD13 . 30435 1
92 . 1 1 13 13 LEU HD21 H 1 0.858 0.00 . . . . . . A 13 LEU HD21 . 30435 1
93 . 1 1 13 13 LEU HD22 H 1 0.858 0.00 . . . . . . A 13 LEU HD22 . 30435 1
94 . 1 1 13 13 LEU HD23 H 1 0.858 0.00 . . . . . . A 13 LEU HD23 . 30435 1
95 . 1 1 13 13 LEU CA C 13 56.816 0.00 . . . . . . A 13 LEU CA . 30435 1
96 . 1 1 13 13 LEU CB C 13 41.821 0.00 . . . . . . A 13 LEU CB . 30435 1
97 . 1 1 13 13 LEU N N 15 119.266 0.00 . . . . . . A 13 LEU N . 30435 1
98 . 1 1 14 14 GLN H H 1 7.612 0.00 . . . . . . A 14 GLN H . 30435 1
99 . 1 1 14 14 GLN HA H 1 4.164 0.00 . . . . . . A 14 GLN HA . 30435 1
100 . 1 1 14 14 GLN HB2 H 1 2.096 0.01 . . . . . . A 14 GLN HB2 . 30435 1
101 . 1 1 14 14 GLN HB3 H 1 2.012 0.01 . . . . . . A 14 GLN HB3 . 30435 1
102 . 1 1 14 14 GLN HG2 H 1 2.403 0.00 . . . . . . A 14 GLN HG2 . 30435 1
103 . 1 1 14 14 GLN HG3 H 1 2.324 0.00 . . . . . . A 14 GLN HG3 . 30435 1
104 . 1 1 14 14 GLN HE22 H 1 7.376 0.01 . . . . . . A 14 GLN HE22 . 30435 1
105 . 1 1 14 14 GLN CA C 13 56.600 0.00 . . . . . . A 14 GLN CA . 30435 1
106 . 1 1 14 14 GLN CB C 13 28.819 0.00 . . . . . . A 14 GLN CB . 30435 1
107 . 1 1 14 14 GLN N N 15 116.328 0.00 . . . . . . A 14 GLN N . 30435 1
108 . 1 1 14 14 GLN NE2 N 15 111.198 0.00 . . . . . . A 14 GLN NE2 . 30435 1
109 . 1 1 15 15 ARG H H 1 7.694 0.00 . . . . . . A 15 ARG H . 30435 1
110 . 1 1 15 15 ARG HA H 1 4.206 0.00 . . . . . . A 15 ARG HA . 30435 1
111 . 1 1 15 15 ARG HB2 H 1 1.822 0.00 . . . . . . A 15 ARG HB2 . 30435 1
112 . 1 1 15 15 ARG HB3 H 1 1.685 0.00 . . . . . . A 15 ARG HB3 . 30435 1
113 . 1 1 15 15 ARG HG2 H 1 1.536 0.00 . . . . . . A 15 ARG HG2 . 30435 1
114 . 1 1 15 15 ARG HD2 H 1 3.026 0.00 . . . . . . A 15 ARG HD2 . 30435 1
115 . 1 1 15 15 ARG CA C 13 56.371 0.00 . . . . . . A 15 ARG CA . 30435 1
116 . 1 1 15 15 ARG CB C 13 30.488 0.01 . . . . . . A 15 ARG CB . 30435 1
117 . 1 1 15 15 ARG N N 15 119.180 0.00 . . . . . . A 15 ARG N . 30435 1
118 . 1 1 16 16 LYS H H 1 8.021 0.01 . . . . . . A 16 LYS H . 30435 1
119 . 1 1 16 16 LYS HA H 1 4.294 0.00 . . . . . . A 16 LYS HA . 30435 1
120 . 1 1 16 16 LYS HB2 H 1 1.883 0.00 . . . . . . A 16 LYS HB2 . 30435 1
121 . 1 1 16 16 LYS HB3 H 1 1.748 0.01 . . . . . . A 16 LYS HB3 . 30435 1
122 . 1 1 16 16 LYS HG2 H 1 1.456 0.00 . . . . . . A 16 LYS HG2 . 30435 1
123 . 1 1 16 16 LYS HD2 H 1 1.669 0.00 . . . . . . A 16 LYS HD2 . 30435 1
124 . 1 1 16 16 LYS CA C 13 56.437 0.00 . . . . . . A 16 LYS CA . 30435 1
125 . 1 1 16 16 LYS CB C 13 32.970 0.01 . . . . . . A 16 LYS CB . 30435 1
126 . 1 1 16 16 LYS N N 15 121.976 0.00 . . . . . . A 16 LYS N . 30435 1
127 . 1 1 17 17 LYS H H 1 7.767 0.01 . . . . . . A 17 LYS H . 30435 1
128 . 1 1 17 17 LYS HA H 1 4.154 0.01 . . . . . . A 17 LYS HA . 30435 1
129 . 1 1 17 17 LYS HB2 H 1 1.828 0.00 . . . . . . A 17 LYS HB2 . 30435 1
130 . 1 1 17 17 LYS HB3 H 1 1.728 0.00 . . . . . . A 17 LYS HB3 . 30435 1
131 . 1 1 17 17 LYS HG2 H 1 1.407 0.01 . . . . . . A 17 LYS HG2 . 30435 1
132 . 1 1 17 17 LYS HD2 H 1 1.672 0.00 . . . . . . A 17 LYS HD2 . 30435 1
133 . 1 1 17 17 LYS CA C 13 57.773 0.00 . . . . . . A 17 LYS CA . 30435 1
134 . 1 1 17 17 LYS CB C 13 33.818 0.00 . . . . . . A 17 LYS CB . 30435 1
135 . 1 1 17 17 LYS N N 15 127.436 0.00 . . . . . . A 17 LYS N . 30435 1
stop_
save_